data_17621 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the EF-hand domain of Human Polycystin 2 ; _BMRB_accession_number 17621 _BMRB_flat_file_name bmr17621.str _Entry_type original _Submission_date 2011-05-04 _Accession_date 2011-05-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Allen Mark D. . 2 Qamar S. . . 3 Sandford R. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 360 "13C chemical shifts" 152 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-20 original author . stop_ _Original_release_date 2011-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the EF-hand domain of Human Polycystin 2' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Allen Mark D. . 2 Qamar S. . . 3 Sandford R. N. . stop_ _Journal_abbreviation 'To Be Published' _Journal_name_full 'To Be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of the EF-hand domain of Human Polycystin 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label POLYCYSTIN-2 $POLYCYSTIN-2 'Calcium Ion' $CA stop_ _System_molecular_weight 9076.6857 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_POLYCYSTIN-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common POLYCYSTIN-2 _Molecular_mass 9036.6057 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GGSLKKNTVDDISESLRQGG GKLNFDELRQDLKGKGHTDA EIEAIFTKYDQDGDQELTEH EHQQMRDDLEKEREDLDLD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 714 GLY 2 715 GLY 3 716 SER 4 717 LEU 5 718 LYS 6 719 LYS 7 720 ASN 8 721 THR 9 722 VAL 10 723 ASP 11 724 ASP 12 725 ILE 13 726 SER 14 727 GLU 15 728 SER 16 729 LEU 17 730 ARG 18 731 GLN 19 732 GLY 20 733 GLY 21 734 GLY 22 735 LYS 23 736 LEU 24 737 ASN 25 738 PHE 26 739 ASP 27 740 GLU 28 741 LEU 29 742 ARG 30 743 GLN 31 744 ASP 32 745 LEU 33 746 LYS 34 747 GLY 35 748 LYS 36 749 GLY 37 750 HIS 38 751 THR 39 752 ASP 40 753 ALA 41 754 GLU 42 755 ILE 43 756 GLU 44 757 ALA 45 758 ILE 46 759 PHE 47 760 THR 48 761 LYS 49 762 TYR 50 763 ASP 51 764 GLN 52 765 ASP 53 766 GLY 54 767 ASP 55 768 GLN 56 769 GLU 57 770 LEU 58 771 THR 59 772 GLU 60 773 HIS 61 774 GLU 62 775 HIS 63 776 GLN 64 777 GLN 65 778 MET 66 779 ARG 67 780 ASP 68 781 ASP 69 782 LEU 70 783 GLU 71 784 LYS 72 785 GLU 73 786 ARG 74 787 GLU 75 788 ASP 76 789 LEU 77 790 ASP 78 791 LEU 79 792 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16191 Polycystin-2_Polypeptide 96.20 123 100.00 100.00 4.38e-44 BMRB 16590 "EF-hand domain of polycystin-2" 92.41 78 100.00 100.00 5.85e-42 BMRB 18268 EF-hand_domain_of_polycystin-2 92.41 78 100.00 100.00 5.85e-42 PDB 2KLD "Solution Structure Of The Calcium Binding Domain Of The C- Terminal Cytosolic Domain Of Polycystin-2" 96.20 123 100.00 100.00 4.38e-44 PDB 2KLE "Isic Refined Solution Structure Of The Calcium Binding Domain Of The C-Terminal Cytosolic Domain Of Polycystin-2" 96.20 123 100.00 100.00 4.38e-44 PDB 2KQ6 "The Structure Of The Ef-Hand Domain Of Polycystin-2 Suggests Mechanism For Ca2+-Dependent Regulation Of Polycystin-2 Cha Activi" 92.41 78 100.00 100.00 5.85e-42 PDB 2Y4Q "Solution Structure Of The Ef-hand Domain Of Human Polycystin 2" 100.00 79 100.00 100.00 4.71e-46 DBJ BAG56956 "unnamed protein product [Homo sapiens]" 96.20 294 100.00 100.00 6.84e-43 DBJ BAG57494 "unnamed protein product [Homo sapiens]" 96.20 386 100.00 100.00 3.05e-42 EMBL CAG31243 "hypothetical protein RCJMB04_4e2 [Gallus gallus]" 96.20 881 98.68 98.68 8.41e-41 EMBL CAI38797 "polycystic kidney disease 2 membrane protein [Bos taurus]" 96.20 970 100.00 100.00 3.56e-41 GB AAC16004 "autosomal dominant polycystic kidney disease type II protein [Homo sapiens]" 96.20 968 100.00 100.00 6.04e-42 GB AAC50520 "autosomal dominant polycystic kidney disease type II [Homo sapiens]" 96.20 968 100.00 100.00 6.16e-42 GB AAC50933 "polycystwin, partial [Homo sapiens]" 96.20 608 100.00 100.00 4.86e-42 GB AAI11455 "PKD2 protein, partial [synthetic construct]" 96.20 968 100.00 100.00 6.16e-42 GB AAI12262 "Polycystin 2 [Homo sapiens]" 96.20 968 100.00 100.00 5.64e-42 REF NP_000288 "polycystin-2 [Homo sapiens]" 96.20 968 100.00 100.00 6.16e-42 REF NP_001026311 "polycystin 2 [Gallus gallus]" 96.20 881 98.68 98.68 8.41e-41 REF NP_001039777 "polycystin-2 [Bos taurus]" 96.20 970 100.00 100.00 3.56e-41 REF NP_001232908 "polycystin-2 [Sus scrofa]" 96.20 970 97.37 98.68 2.42e-39 REF XP_001099242 "PREDICTED: polycystin-2 [Macaca mulatta]" 96.20 969 100.00 100.00 1.72e-41 SP Q13563 "RecName: Full=Polycystin-2; AltName: Full=Autosomal dominant polycystic kidney disease type II protein; AltName: Full=Polycysti" 96.20 968 100.00 100.00 6.16e-42 SP Q4GZT3 "RecName: Full=Polycystin-2; AltName: Full=Polycystic kidney disease 2 protein homolog; AltName: Full=Transient receptor potenti" 96.20 970 100.00 100.00 3.56e-41 TPG DAA28806 "TPA: polycystin-2 [Bos taurus]" 96.20 970 100.00 100.00 3.56e-41 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu May 5 09:28:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $POLYCYSTIN-2 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $POLYCYSTIN-2 'chemical synthesis' unknown unknown unknown . n/a . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $POLYCYSTIN-2 1.5 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'Potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS_2 _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_cns_1.2 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_DQF_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF COSY' _Sample_label $sample_1 save_ save_2D_HSQC_15N_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC 15N' _Sample_label $sample_1 save_ save_2D_HSQC_13C_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC 13C' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HBHACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACONH' _Sample_label $sample_1 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [298], pressure [0.0], ionStrength [150.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 6.500 . pH pressure 1 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1 'liquid NH3' N 15 nitrogen ppm 0.0 external direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2y4q/ebi/ef_shift.csh' loop_ _Experiment_label '2D NOESY' '2D TOCSY' '2D DQF COSY' '2D HSQC 15N' '2D HSQC 13C' '3D HNCACB' '3D CBCACONH' '3D HNCO' '3D HNCACO' '3D HBHACONH' '3D HNHB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name POLYCYSTIN-2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 714 1 GLY N N 108.400 0.010 1 2 715 2 GLY H H 8.651 0.001 1 3 715 2 GLY CA C 44.980 0.010 1 4 716 3 SER H H 8.527 0.001 1 5 716 3 SER HA H 4.503 0.001 1 6 716 3 SER CA C 58.330 0.010 1 7 716 3 SER CB C 63.850 0.010 1 8 716 3 SER N N 116.040 0.010 1 9 717 4 LEU H H 8.490 0.001 1 10 717 4 LEU HA H 4.407 0.001 1 11 717 4 LEU HB2 H 1.444 0.001 1 12 717 4 LEU HB3 H 1.624 0.001 1 13 717 4 LEU HG H 1.575 0.001 1 14 717 4 LEU CA C 54.770 0.010 1 15 717 4 LEU CB C 43.300 0.010 1 16 717 4 LEU CD2 C 22.790 0.010 1 17 717 4 LEU N N 124.310 0.010 1 18 718 5 LYS H H 8.271 0.001 1 19 718 5 LYS HA H 4.498 0.001 1 20 718 5 LYS HB2 H 2.023 0.001 2 21 718 5 LYS HB3 H 1.930 0.001 2 22 718 5 LYS HG2 H 1.507 0.001 2 23 718 5 LYS HG3 H 1.595 0.001 2 24 718 5 LYS CA C 54.840 0.010 1 25 718 5 LYS CB C 33.580 0.010 1 26 718 5 LYS N N 122.470 0.010 1 27 719 6 LYS H H 8.897 0.001 1 28 719 6 LYS HA H 3.860 0.001 1 29 719 6 LYS HB2 H 1.911 0.001 2 30 719 6 LYS HB3 H 1.839 0.001 2 31 719 6 LYS HG2 H 1.431 0.001 2 32 719 6 LYS HG3 H 1.380 0.001 2 33 719 6 LYS HD2 H 1.645 0.001 2 34 719 6 LYS HD3 H 1.725 0.001 2 35 719 6 LYS CA C 59.380 0.010 1 36 719 6 LYS CB C 33.130 0.010 1 37 719 6 LYS N N 124.350 0.010 1 38 720 7 ASN H H 8.770 0.001 1 39 720 7 ASN HA H 4.545 0.001 1 40 720 7 ASN HD21 H 6.909 0.001 1 41 720 7 ASN HD22 H 7.852 0.001 1 42 721 8 THR H H 7.417 0.001 1 43 721 8 THR HA H 3.685 0.001 1 44 721 8 THR HB H 4.283 0.001 1 45 722 9 VAL H H 7.808 0.001 1 46 722 9 VAL HA H 3.548 0.001 1 47 722 9 VAL HB H 2.188 0.001 1 48 722 9 VAL CA C 66.890 0.010 1 49 722 9 VAL CB C 29.510 0.010 1 50 722 9 VAL CG1 C 19.810 0.010 1 51 722 9 VAL CG2 C 24.960 0.010 1 52 722 9 VAL N N 121.190 0.010 1 53 723 10 ASP H H 8.688 0.001 1 54 723 10 ASP HA H 4.458 0.001 1 55 723 10 ASP HB2 H 2.746 0.001 2 56 723 10 ASP HB3 H 2.778 0.001 2 57 723 10 ASP CA C 57.020 0.010 1 58 723 10 ASP CB C 39.770 0.010 1 59 723 10 ASP N N 121.510 0.010 1 60 724 11 ASP H H 8.498 0.001 1 61 724 11 ASP HA H 4.529 0.001 1 62 724 11 ASP HB2 H 2.826 0.001 2 63 724 11 ASP HB3 H 2.453 0.001 2 64 724 11 ASP CA C 57.100 0.010 1 65 724 11 ASP N N 122.620 0.010 1 66 725 12 ILE H H 8.215 0.001 1 67 725 12 ILE HA H 3.512 0.001 1 68 725 12 ILE HB H 1.825 0.001 1 69 725 12 ILE CA C 65.460 0.010 1 70 725 12 ILE CG2 C 15.590 0.010 1 71 725 12 ILE N N 120.590 0.010 1 72 726 13 SER H H 8.299 0.001 1 73 726 13 SER HA H 4.050 0.001 1 74 726 13 SER CA C 59.470 0.010 1 75 726 13 SER CB C 63.180 0.010 1 76 726 13 SER N N 116.010 0.010 1 77 727 14 GLU H H 7.938 0.001 1 78 727 14 GLU HA H 4.148 0.001 1 79 727 14 GLU HB2 H 2.126 0.001 2 80 727 14 GLU HB3 H 2.085 0.001 2 81 727 14 GLU CA C 58.750 0.010 1 82 727 14 GLU CB C 29.170 0.010 1 83 727 14 GLU N N 121.040 0.010 1 84 728 15 SER H H 7.990 0.001 1 85 728 15 SER HA H 4.136 0.001 1 86 728 15 SER HB2 H 3.799 0.001 2 87 728 15 SER HB3 H 3.724 0.001 2 88 728 15 SER CA C 62.590 0.010 1 89 728 15 SER N N 117.340 0.010 1 90 729 16 LEU H H 8.552 0.001 1 91 729 16 LEU HA H 3.724 0.001 1 92 729 16 LEU HB2 H 1.729 0.001 1 93 729 16 LEU HB3 H 1.129 0.001 1 94 729 16 LEU HG H 1.480 0.001 1 95 729 16 LEU CA C 57.700 0.010 1 96 729 16 LEU CB C 41.930 0.010 1 97 729 16 LEU CD1 C 24.100 0.010 1 98 729 16 LEU CD2 C 21.600 0.010 1 99 729 16 LEU N N 121.370 0.010 1 100 730 17 ARG H H 7.987 0.001 1 101 730 17 ARG HA H 4.025 0.001 1 102 730 17 ARG HB2 H 1.723 0.001 2 103 730 17 ARG HB3 H 1.963 0.001 2 104 730 17 ARG HD2 H 3.253 0.001 2 105 730 17 ARG HD3 H 3.194 0.001 2 106 730 17 ARG HE H 7.604 0.001 1 107 730 17 ARG CA C 59.070 0.010 1 108 730 17 ARG CB C 29.740 0.010 1 109 730 17 ARG N N 120.240 0.010 1 110 731 18 GLN H H 8.067 0.001 1 111 731 18 GLN HA H 4.153 0.001 1 112 731 18 GLN HB2 H 2.150 0.001 2 113 731 18 GLN HB3 H 2.213 0.001 2 114 731 18 GLN HG2 H 2.539 0.001 2 115 731 18 GLN HG3 H 2.447 0.001 2 116 731 18 GLN HE21 H 6.841 0.001 1 117 731 18 GLN HE22 H 7.607 0.001 1 118 731 18 GLN CA C 57.750 0.010 1 119 731 18 GLN CB C 28.270 0.010 1 120 731 18 GLN N N 118.960 0.010 1 121 732 19 GLY H H 7.834 0.001 1 122 732 19 GLY HA3 H 3.724 0.001 1 123 732 19 GLY CA C 44.920 0.010 1 124 732 19 GLY N N 106.040 0.010 1 125 733 20 GLY H H 7.696 0.001 1 126 733 20 GLY HA3 H 3.902 0.001 1 127 733 20 GLY CA C 45.820 0.010 1 128 733 20 GLY N N 106.660 0.010 1 129 734 21 GLY H H 8.683 0.001 1 130 734 21 GLY HA3 H 3.506 0.001 1 131 734 21 GLY CA C 44.990 0.010 1 132 734 21 GLY N N 106.660 0.010 1 133 735 22 LYS H H 7.308 0.001 1 134 735 22 LYS HA H 5.144 0.001 1 135 735 22 LYS HB2 H 1.564 0.001 2 136 735 22 LYS HB3 H 1.823 0.001 2 137 735 22 LYS CA C 55.060 0.010 1 138 735 22 LYS CB C 34.920 0.010 1 139 735 22 LYS N N 117.470 0.010 1 140 736 23 LEU H H 8.253 0.001 1 141 736 23 LEU HA H 4.831 0.001 1 142 736 23 LEU HB2 H 1.438 0.001 2 143 736 23 LEU HB3 H 1.603 0.001 2 144 736 23 LEU HG H 1.589 0.001 1 145 736 23 LEU CA C 53.880 0.010 1 146 736 23 LEU CB C 47.840 0.010 1 147 736 23 LEU CD1 C 22.880 0.010 1 148 736 23 LEU CD2 C 22.630 0.010 1 149 736 23 LEU N N 120.090 0.010 1 150 737 24 ASN H H 8.959 0.001 1 151 737 24 ASN HA H 5.126 0.001 1 152 737 24 ASN HB2 H 2.958 0.001 2 153 737 24 ASN HB3 H 3.305 0.001 2 154 737 24 ASN HD21 H 7.025 0.001 1 155 737 24 ASN HD22 H 7.583 0.001 1 156 737 24 ASN CA C 51.950 0.010 1 157 737 24 ASN CB C 39.030 0.010 1 158 737 24 ASN N N 120.680 0.010 1 159 738 25 PHE H H 8.388 0.001 1 160 738 25 PHE HA H 3.723 0.001 1 161 738 25 PHE HB2 H 2.587 0.001 1 162 738 25 PHE HB3 H 2.800 0.001 1 163 738 25 PHE HZ H 7.188 0.001 1 164 738 25 PHE CA C 60.170 0.010 1 165 738 25 PHE CB C 38.380 0.010 1 166 738 25 PHE N N 119.070 0.010 1 167 739 26 ASP H H 8.341 0.001 1 168 739 26 ASP HA H 4.207 0.001 1 169 739 26 ASP HB2 H 2.704 0.001 2 170 739 26 ASP HB3 H 2.650 0.001 2 171 739 26 ASP CA C 57.880 0.010 1 172 739 26 ASP CB C 40.400 0.010 1 173 739 26 ASP N N 118.180 0.010 1 174 740 27 GLU H H 8.265 0.001 1 175 740 27 GLU HA H 4.012 0.001 1 176 740 27 GLU HB2 H 2.021 0.001 1 177 740 27 GLU HB3 H 2.175 0.001 1 178 740 27 GLU HG2 H 2.322 0.001 2 179 740 27 GLU HG3 H 2.500 0.001 2 180 740 27 GLU CA C 58.840 0.010 1 181 740 27 GLU CB C 30.010 0.010 1 182 740 27 GLU N N 119.850 0.010 1 183 741 28 LEU H H 8.346 0.001 1 184 741 28 LEU HA H 4.058 0.001 1 185 741 28 LEU HB2 H 1.777 0.001 1 186 741 28 LEU HB3 H 1.578 0.001 1 187 741 28 LEU HG H 1.589 0.001 1 188 741 28 LEU CA C 57.620 0.010 1 189 741 28 LEU CB C 41.540 0.010 1 190 741 28 LEU CD1 C 22.670 0.010 1 191 741 28 LEU N N 120.870 0.010 1 192 742 29 ARG H H 8.987 0.001 1 193 742 29 ARG HA H 3.739 0.001 1 194 742 29 ARG HB2 H 1.773 0.001 1 195 742 29 ARG HB3 H 1.518 0.001 1 196 742 29 ARG HG2 H 1.428 0.001 2 197 742 29 ARG HG3 H 1.506 0.001 2 198 742 29 ARG HE H 7.629 0.001 1 199 742 29 ARG CA C 59.920 0.010 1 200 742 29 ARG CB C 29.620 0.010 1 201 742 29 ARG N N 119.180 0.010 1 202 743 30 GLN H H 7.695 0.001 1 203 743 30 GLN HA H 3.967 0.001 1 204 743 30 GLN HE21 H 6.863 0.001 1 205 743 30 GLN HE22 H 7.531 0.001 1 206 743 30 GLN CA C 58.800 0.010 1 207 743 30 GLN CB C 28.190 0.010 1 208 743 30 GLN N N 116.390 0.010 1 209 744 31 ASP H H 7.830 0.001 1 210 744 31 ASP HA H 4.441 0.001 1 211 744 31 ASP HB2 H 2.815 0.001 2 212 744 31 ASP HB3 H 2.651 0.001 2 213 744 31 ASP CA C 56.880 0.010 1 214 744 31 ASP CB C 41.070 0.010 1 215 744 31 ASP N N 119.790 0.010 1 216 745 32 LEU H H 8.619 0.001 1 217 745 32 LEU HA H 4.118 0.001 1 218 745 32 LEU HB2 H 1.117 0.001 1 219 745 32 LEU HB3 H 1.852 0.001 1 220 745 32 LEU HG H 1.897 0.001 1 221 745 32 LEU CA C 57.370 0.010 1 222 745 32 LEU CB C 41.410 0.010 1 223 745 32 LEU CD1 C 24.100 0.010 1 224 745 32 LEU CD2 C 20.450 0.010 1 225 745 32 LEU N N 116.790 0.010 1 226 746 33 LYS H H 8.840 0.001 1 227 746 33 LYS HA H 4.442 0.001 1 228 746 33 LYS HG2 H 1.430 0.001 2 229 746 33 LYS HG3 H 1.621 0.001 2 230 746 33 LYS HD2 H 1.783 0.001 2 231 746 33 LYS HD3 H 1.607 0.001 2 232 746 33 LYS HE2 H 2.992 0.001 2 233 746 33 LYS HE3 H 2.965 0.001 2 234 746 33 LYS CA C 59.260 0.010 1 235 746 33 LYS CB C 30.860 0.010 1 236 746 33 LYS N N 123.090 0.010 1 237 747 34 GLY H H 7.955 0.001 1 238 747 34 GLY CA C 46.240 0.010 1 239 747 34 GLY N N 108.200 0.010 1 240 748 35 LYS H H 7.301 0.001 1 241 748 35 LYS HA H 4.460 0.001 1 242 748 35 LYS HB2 H 2.369 0.001 1 243 748 35 LYS HB3 H 1.682 0.001 1 244 748 35 LYS HG2 H 1.445 0.001 2 245 748 35 LYS HG3 H 1.473 0.001 2 246 748 35 LYS CA C 55.700 0.010 1 247 748 35 LYS CB C 33.460 0.010 1 248 748 35 LYS N N 118.100 0.010 1 249 749 36 GLY H H 7.808 0.001 1 250 749 36 GLY HA3 H 3.705 0.001 1 251 749 36 GLY CA C 45.420 0.010 1 252 749 36 GLY N N 106.220 0.010 1 253 750 37 HIS H H 7.723 0.001 1 254 750 37 HIS HA H 4.799 0.001 1 255 750 37 HIS HB2 H 3.104 0.001 1 256 750 37 HIS HB3 H 2.670 0.001 1 257 750 37 HIS HD2 H 7.341 0.001 1 258 750 37 HIS HE1 H 8.514 0.001 1 259 750 37 HIS CA C 55.250 0.010 1 260 750 37 HIS CB C 29.680 0.010 1 261 750 37 HIS N N 118.120 0.010 1 262 751 38 THR H H 8.969 0.001 1 263 751 38 THR HA H 4.429 0.001 1 264 751 38 THR HB H 4.719 0.001 1 265 751 38 THR CA C 60.480 0.010 1 266 751 38 THR CB C 70.720 0.010 1 267 751 38 THR N N 113.560 0.010 1 268 752 39 ASP H H 8.810 0.001 1 269 752 39 ASP HA H 4.326 0.001 1 270 752 39 ASP HB2 H 2.710 0.001 2 271 752 39 ASP HB3 H 2.589 0.001 2 272 752 39 ASP CA C 58.150 0.010 1 273 752 39 ASP CB C 40.270 0.010 1 274 752 39 ASP N N 120.280 0.010 1 275 753 40 ALA H H 8.437 0.001 1 276 753 40 ALA HA H 4.138 0.001 1 277 753 40 ALA CA C 54.940 0.010 1 278 753 40 ALA CB C 18.110 0.010 1 279 753 40 ALA N N 119.940 0.010 1 280 754 41 GLU H H 7.788 0.001 1 281 754 41 GLU HA H 4.050 0.001 1 282 754 41 GLU HB2 H 2.258 0.001 2 283 754 41 GLU HB3 H 2.209 0.001 2 284 754 41 GLU CA C 59.020 0.010 1 285 754 41 GLU CB C 29.620 0.010 1 286 754 41 GLU N N 119.930 0.010 1 287 755 42 ILE H H 8.044 0.001 1 288 755 42 ILE HA H 3.245 0.001 1 289 755 42 ILE HB H 1.824 0.001 1 290 755 42 ILE HG12 H 1.789 0.001 2 291 755 42 ILE HG13 H 0.683 0.001 2 292 755 42 ILE CA C 65.350 0.010 1 293 755 42 ILE CB C 38.200 0.010 1 294 755 42 ILE CG2 C 15.450 0.010 1 295 755 42 ILE N N 118.860 0.010 1 296 756 43 GLU H H 8.554 0.001 1 297 756 43 GLU HA H 3.933 0.001 1 298 756 43 GLU HG2 H 2.287 0.001 2 299 756 43 GLU HG3 H 2.358 0.001 2 300 756 43 GLU CA C 59.570 0.010 1 301 756 43 GLU CB C 29.220 0.010 1 302 756 43 GLU N N 118.240 0.010 1 303 757 44 ALA H H 7.650 0.001 1 304 757 44 ALA HA H 4.149 0.001 1 305 757 44 ALA CA C 54.970 0.010 1 306 757 44 ALA CB C 17.940 0.010 1 307 757 44 ALA N N 120.860 0.010 1 308 758 45 ILE H H 7.873 0.001 1 309 758 45 ILE HA H 3.928 0.001 1 310 758 45 ILE HB H 2.015 0.001 1 311 758 45 ILE HG12 H 1.845 0.001 2 312 758 45 ILE HG13 H 1.271 0.001 2 313 758 45 ILE CA C 64.550 0.010 1 314 758 45 ILE CB C 38.070 0.010 1 315 758 45 ILE N N 119.260 0.010 1 316 759 46 PHE H H 8.532 0.001 1 317 759 46 PHE HA H 3.946 0.001 1 318 759 46 PHE HZ H 6.893 0.001 1 319 759 46 PHE CA C 60.930 0.010 1 320 759 46 PHE CB C 38.550 0.010 1 321 759 46 PHE N N 120.430 0.010 1 322 760 47 THR H H 8.330 0.001 1 323 760 47 THR HA H 3.994 0.001 1 324 760 47 THR HB H 4.202 0.001 1 325 760 47 THR CA C 65.600 0.010 1 326 760 47 THR CB C 68.780 0.010 1 327 760 47 THR N N 111.050 0.010 1 328 761 48 LYS H H 7.389 0.001 1 329 761 48 LYS HA H 3.937 0.001 1 330 761 48 LYS HB2 H 1.522 0.001 2 331 761 48 LYS HB3 H 1.655 0.001 2 332 761 48 LYS HG2 H 0.787 0.001 2 333 761 48 LYS HG3 H 0.234 0.001 2 334 761 48 LYS HD2 H 1.402 0.001 2 335 761 48 LYS HD3 H 1.459 0.001 2 336 761 48 LYS HE2 H 2.776 0.001 2 337 761 48 LYS HE3 H 2.750 0.001 2 338 761 48 LYS CA C 58.550 0.010 1 339 761 48 LYS CB C 32.960 0.010 1 340 761 48 LYS N N 119.390 0.010 1 341 762 49 TYR H H 7.857 0.001 1 342 762 49 TYR HA H 4.487 0.001 1 343 762 49 TYR HB2 H 3.099 0.001 1 344 762 49 TYR HB3 H 2.558 0.001 1 345 762 49 TYR CA C 60.460 0.010 1 346 762 49 TYR CB C 38.320 0.010 1 347 763 50 ASP H H 7.881 0.001 1 348 763 50 ASP HA H 4.963 0.001 1 349 763 50 ASP HB2 H 2.912 0.001 1 350 763 50 ASP HB3 H 2.092 0.001 1 351 763 50 ASP CA C 52.990 0.010 1 352 763 50 ASP CB C 38.980 0.010 1 353 763 50 ASP N N 120.830 0.010 1 354 764 51 GLN H H 7.926 0.001 1 355 764 51 GLN HA H 3.990 0.001 1 356 764 51 GLN HB2 H 2.251 0.001 2 357 764 51 GLN HB3 H 2.104 0.001 2 358 764 51 GLN HG2 H 2.548 0.001 2 359 764 51 GLN HG3 H 2.436 0.001 2 360 764 51 GLN HE21 H 6.964 0.001 1 361 764 51 GLN HE22 H 7.782 0.001 1 362 764 51 GLN CA C 58.820 0.010 1 363 764 51 GLN CB C 29.130 0.010 1 364 764 51 GLN N N 121.030 0.010 1 365 765 52 ASP H H 8.068 0.001 1 366 765 52 ASP HA H 4.616 0.001 1 367 765 52 ASP HB2 H 2.657 0.001 1 368 765 52 ASP HB3 H 3.051 0.001 1 369 765 52 ASP CA C 52.340 0.010 1 370 765 52 ASP CB C 39.310 0.010 1 371 765 52 ASP N N 114.210 0.010 1 372 766 53 GLY H H 7.599 0.001 1 373 766 53 GLY CA C 47.080 0.010 1 374 766 53 GLY N N 108.270 0.010 1 375 767 54 ASP H H 8.058 0.001 1 376 767 54 ASP HA H 4.497 0.001 1 377 767 54 ASP HB2 H 2.333 0.001 1 378 767 54 ASP HB3 H 3.012 0.001 1 379 767 54 ASP CA C 53.130 0.010 1 380 767 54 ASP CB C 40.390 0.010 1 381 767 54 ASP N N 119.790 0.010 1 382 768 55 GLN H H 10.051 0.001 1 383 768 55 GLN HA H 3.059 0.001 1 384 768 55 GLN HG2 H 2.220 0.001 2 385 768 55 GLN HG3 H 2.085 0.001 2 386 768 55 GLN HE21 H 6.668 0.001 1 387 768 55 GLN HE22 H 7.472 0.001 1 388 768 55 GLN CA C 56.950 0.010 1 389 768 55 GLN CB C 25.350 0.010 1 390 769 56 GLU H H 7.963 0.001 1 391 769 56 GLU HA H 4.763 0.001 1 392 769 56 GLU HB2 H 1.819 0.001 1 393 769 56 GLU HB3 H 1.910 0.001 1 394 769 56 GLU CA C 54.860 0.010 1 395 769 56 GLU CB C 32.800 0.010 1 396 769 56 GLU N N 117.640 0.010 1 397 770 57 LEU H H 9.307 0.001 1 398 770 57 LEU HA H 5.361 0.001 1 399 770 57 LEU HB2 H 1.691 0.001 1 400 770 57 LEU HB3 H 1.201 0.001 1 401 770 57 LEU HG H 1.582 0.001 1 402 770 57 LEU CA C 53.290 0.010 1 403 770 57 LEU CB C 43.790 0.010 1 404 770 57 LEU CD1 C 22.880 0.010 1 405 770 57 LEU CD2 C 23.910 0.010 1 406 771 58 THR H H 8.492 0.001 1 407 771 58 THR HA H 5.063 0.001 1 408 771 58 THR HB H 4.845 0.001 1 409 771 58 THR CA C 59.620 0.010 1 410 771 58 THR CB C 72.050 0.010 1 411 771 58 THR N N 113.840 0.010 1 412 772 59 GLU H H 8.399 0.001 1 413 772 59 GLU HA H 4.098 0.001 1 414 772 59 GLU HB2 H 2.168 0.001 2 415 772 59 GLU HB3 H 2.118 0.001 2 416 772 59 GLU HG2 H 2.426 0.001 2 417 772 59 GLU HG3 H 2.336 0.001 2 418 773 60 HIS H H 8.631 0.001 1 419 773 60 HIS HA H 4.492 0.001 1 420 773 60 HIS HB2 H 3.206 0.001 2 421 773 60 HIS HB3 H 3.349 0.001 2 422 773 60 HIS HD2 H 7.281 0.001 1 423 773 60 HIS HE1 H 8.467 0.001 1 424 773 60 HIS CA C 59.510 0.010 1 425 773 60 HIS CB C 29.650 0.010 1 426 774 61 GLU H H 7.785 0.001 1 427 774 61 GLU HA H 4.153 0.001 1 428 774 61 GLU HB2 H 2.499 0.001 2 429 774 61 GLU HB3 H 2.431 0.001 2 430 774 61 GLU CA C 58.910 0.010 1 431 774 61 GLU CB C 29.450 0.010 1 432 774 61 GLU N N 120.620 0.010 1 433 775 62 HIS H H 8.750 0.001 1 434 775 62 HIS HA H 4.210 0.001 1 435 775 62 HIS HB2 H 3.177 0.001 1 436 775 62 HIS HB3 H 2.808 0.001 1 437 775 62 HIS HD2 H 6.801 0.001 1 438 775 62 HIS HE1 H 7.760 0.001 1 439 775 62 HIS CA C 58.760 0.010 1 440 775 62 HIS CB C 31.190 0.010 1 441 775 62 HIS N N 119.600 0.010 1 442 776 63 GLN H H 8.153 0.001 1 443 776 63 GLN HA H 3.618 0.001 1 444 776 63 GLN HB2 H 2.099 0.001 1 445 776 63 GLN HB3 H 2.226 0.001 1 446 776 63 GLN HE21 H 6.863 0.001 1 447 776 63 GLN HE22 H 7.785 0.001 1 448 776 63 GLN CA C 58.370 0.010 1 449 776 63 GLN CB C 27.250 0.010 1 450 776 63 GLN N N 119.470 0.010 1 451 777 64 GLN H H 7.219 0.001 1 452 777 64 GLN HA H 3.995 0.001 1 453 777 64 GLN HB2 H 2.359 0.001 2 454 777 64 GLN HB3 H 2.290 0.001 2 455 777 64 GLN HE21 H 7.035 0.001 1 456 777 64 GLN HE22 H 7.763 0.001 1 457 777 64 GLN CA C 57.920 0.010 1 458 777 64 GLN CB C 28.260 0.010 1 459 777 64 GLN N N 116.210 0.010 1 460 778 65 MET H H 7.000 0.001 1 461 778 65 MET HA H 3.441 0.001 1 462 778 65 MET HB2 H 1.551 0.001 2 463 778 65 MET HB3 H 1.795 0.001 2 464 778 65 MET HG2 H 1.187 0.001 2 465 778 65 MET HG3 H 0.886 0.001 2 466 778 65 MET CA C 58.870 0.010 1 467 778 65 MET N N 119.000 0.010 1 468 779 66 ARG H H 7.482 0.001 1 469 779 66 ARG HA H 3.654 0.001 1 470 779 66 ARG HB2 H 1.776 0.001 2 471 779 66 ARG HB3 H 1.676 0.001 2 472 779 66 ARG HG2 H 1.319 0.001 2 473 779 66 ARG HG3 H 1.244 0.001 2 474 779 66 ARG HD2 H 3.092 0.001 2 475 779 66 ARG HD3 H 3.038 0.001 2 476 779 66 ARG HE H 7.252 0.001 1 477 780 67 ASP H H 8.332 0.001 1 478 780 67 ASP HA H 4.320 0.001 1 479 780 67 ASP HB2 H 2.653 0.001 2 480 780 67 ASP HB3 H 2.731 0.001 2 481 780 67 ASP CA C 57.170 0.010 1 482 780 67 ASP CB C 40.000 0.010 1 483 781 68 ASP H H 8.328 0.001 1 484 781 68 ASP HA H 4.428 0.001 1 485 781 68 ASP HB2 H 2.665 0.001 2 486 781 68 ASP HB3 H 2.908 0.001 2 487 781 68 ASP CA C 56.750 0.010 1 488 781 68 ASP CB C 39.650 0.010 1 489 781 68 ASP N N 121.270 0.010 1 490 782 69 LEU H H 7.952 0.001 1 491 782 69 LEU HA H 4.060 0.001 1 492 782 69 LEU HB2 H 1.862 0.001 1 493 782 69 LEU HB3 H 1.645 0.001 1 494 782 69 LEU HG H 1.654 0.001 1 495 782 69 LEU CA C 57.450 0.010 1 496 782 69 LEU CB C 41.730 0.010 1 497 782 69 LEU CD1 C 22.760 0.010 1 498 782 69 LEU CD2 C 23.290 0.010 1 499 782 69 LEU N N 121.120 0.010 1 500 783 70 GLU H H 7.808 0.001 1 501 783 70 GLU HA H 4.107 0.001 1 502 783 70 GLU HB2 H 2.147 0.001 2 503 783 70 GLU HB3 H 2.105 0.001 2 504 783 70 GLU HG2 H 2.409 0.001 2 505 783 70 GLU HG3 H 2.326 0.001 2 506 783 70 GLU CA C 58.000 0.010 1 507 783 70 GLU CB C 29.220 0.010 1 508 783 70 GLU N N 118.160 0.010 1 509 784 71 LYS H H 7.830 0.001 1 510 784 71 LYS HA H 4.199 0.001 1 511 784 71 LYS HB2 H 1.951 0.001 2 512 784 71 LYS HB3 H 1.919 0.001 2 513 784 71 LYS HG2 H 1.577 0.001 2 514 784 71 LYS HG3 H 1.511 0.001 2 515 784 71 LYS CA C 57.610 0.010 1 516 784 71 LYS CB C 32.550 0.010 1 517 784 71 LYS N N 119.000 0.010 1 518 785 72 GLU H H 7.951 0.001 1 519 785 72 GLU HA H 4.235 0.001 1 520 785 72 GLU HB2 H 2.140 0.001 2 521 785 72 GLU HB3 H 2.088 0.001 2 522 785 72 GLU HG2 H 2.480 0.001 2 523 785 72 GLU HG3 H 2.319 0.001 2 524 785 72 GLU CA C 57.230 0.010 1 525 785 72 GLU CB C 29.650 0.010 1 526 785 72 GLU N N 119.210 0.010 1 527 786 73 ARG H H 7.964 0.001 1 528 786 73 ARG HA H 4.259 0.001 1 529 786 73 ARG HB2 H 1.950 0.001 2 530 786 73 ARG HB3 H 1.860 0.001 2 531 786 73 ARG HG2 H 1.733 0.001 2 532 786 73 ARG HG3 H 1.665 0.001 2 533 786 73 ARG HD2 H 3.248 0.001 2 534 786 73 ARG HD3 H 3.207 0.001 2 535 786 73 ARG HE H 7.539 0.001 1 536 786 73 ARG CA C 56.880 0.010 1 537 786 73 ARG CB C 30.630 0.010 1 538 786 73 ARG N N 120.090 0.010 1 539 787 74 GLU H H 8.339 0.001 1 540 787 74 GLU HA H 4.277 0.001 1 541 787 74 GLU HB2 H 1.995 0.001 2 542 787 74 GLU HB3 H 2.101 0.001 2 543 787 74 GLU HG2 H 2.281 0.001 2 544 787 74 GLU HG3 H 2.360 0.001 2 545 787 74 GLU CA C 56.820 0.010 1 546 787 74 GLU CB C 30.200 0.010 1 547 787 74 GLU N N 121.220 0.010 1 548 788 75 ASP H H 8.339 0.001 1 549 788 75 ASP HA H 4.609 0.001 1 550 788 75 ASP HB2 H 2.662 0.001 2 551 788 75 ASP HB3 H 2.744 0.001 2 552 788 75 ASP CA C 54.280 0.010 1 553 788 75 ASP CB C 40.680 0.010 1 554 788 75 ASP N N 120.350 0.010 1 555 789 76 LEU H H 8.017 0.001 1 556 789 76 LEU HA H 4.324 0.001 1 557 789 76 LEU HB2 H 1.577 0.001 2 558 789 76 LEU HB3 H 1.667 0.001 2 559 789 76 LEU HG H 1.642 0.001 1 560 789 76 LEU CA C 54.990 0.010 1 561 789 76 LEU CB C 42.240 0.010 1 562 789 76 LEU N N 121.660 0.010 1 563 790 77 ASP H H 8.298 0.001 1 564 790 77 ASP HA H 4.639 0.001 1 565 790 77 ASP HB2 H 2.797 0.001 2 566 790 77 ASP HB3 H 2.602 0.001 2 567 790 77 ASP CA C 54.080 0.010 1 568 790 77 ASP CB C 40.710 0.010 1 569 790 77 ASP N N 120.600 0.010 1 570 791 78 LEU H H 8.105 0.001 1 571 791 78 LEU HA H 4.379 0.001 1 572 791 78 LEU HG H 1.629 0.001 1 573 791 78 LEU CA C 54.690 0.010 1 574 791 78 LEU CB C 42.740 0.010 1 575 791 78 LEU N N 122.400 0.010 1 576 792 79 ASP H H 7.945 0.001 1 577 792 79 ASP HA H 4.386 0.001 1 578 792 79 ASP HB2 H 2.670 0.001 2 579 792 79 ASP HB3 H 2.602 0.001 2 580 792 79 ASP CA C 55.500 0.010 1 581 792 79 ASP N N 125.990 0.010 1 stop_ save_