data_19011 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C backbone chemical shift assignment of the titin A60 domain ; _BMRB_accession_number 19011 _BMRB_flat_file_name bmr19011.str _Entry_type original _Submission_date 2013-02-06 _Accession_date 2013-02-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Ca, C', Cb, amide N and H chemical shift assignment of a fibronectin type III domain (A60) from the titin A59-A69 super-repeat unit.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Czajlik Andras . . 2 Thompson Gary . . 3 Khan 'Ghulam N' . . 4 Kalverda Arnout . . 5 Homans 'Steve W' . . 6 Trinick John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 111 "13C chemical shifts" 331 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17410 '1H, 15N and 13C backbone chemical shift assignment of the titin A67-A68 domain tandem' 19010 '1H, 15N and 13C backbone chemical shift assignment of the titin A59-A60 domain tandem' stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N and (13)C backbone chemical shift assignment of titin domains A59-A60 and A60 alone.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24469996 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Czajlik Andras . . 2 Thompson Gary S. . 3 Khan Ghulam N. . 4 Kalverda Arnout P. . 5 Homans Steve W. . 6 Trinick John . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2014 _Details . loop_ _Keyword 'fibronectin type III domain' 'large super-repeat' 'muscle protein' 'titin A-band' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C1CT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C1CT $C1CT stop_ _System_molecular_weight 14951.7543 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C1CT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C1CT _Molecular_mass 14951.7543 _Mol_thiol_state 'all free' loop_ _Biological_function 'muscle protein' stop_ _Details 'titin A60 from the titin A59-A69 super-repeat' ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MGHHHHHHSSGHENLYFQGT LDPIDIDPPGKPEVINITRN SVTLIWTEPKYDGGHKLTGY IVEKRDLPSKSWMKANHVNV PECAFTVTDLVEGGKYEFRI RAKNTAGAISAPSESTETII CKDEYEAPTIVLAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -24 MET 2 -23 GLY 3 -22 HIS 4 -21 HIS 5 -20 HIS 6 -19 HIS 7 -18 HIS 8 -17 HIS 9 -16 SER 10 -15 SER 11 -14 GLY 12 -13 HIS 13 -12 GLU 14 -11 ASN 15 -10 LEU 16 -9 TYR 17 -8 PHE 18 -7 GLN 19 -6 GLY 20 -5 THR 21 -4 LEU 22 -3 ASP 23 -2 PRO 24 -1 ILE 25 0 ASP 26 97 ILE 27 98 ASP 28 99 PRO 29 100 PRO 30 101 GLY 31 102 LYS 32 103 PRO 33 104 GLU 34 105 VAL 35 106 ILE 36 107 ASN 37 108 ILE 38 109 THR 39 110 ARG 40 111 ASN 41 112 SER 42 113 VAL 43 114 THR 44 115 LEU 45 116 ILE 46 117 TRP 47 118 THR 48 119 GLU 49 120 PRO 50 121 LYS 51 122 TYR 52 123 ASP 53 124 GLY 54 125 GLY 55 126 HIS 56 127 LYS 57 128 LEU 58 129 THR 59 130 GLY 60 131 TYR 61 132 ILE 62 133 VAL 63 134 GLU 64 135 LYS 65 136 ARG 66 137 ASP 67 138 LEU 68 139 PRO 69 140 SER 70 141 LYS 71 142 SER 72 143 TRP 73 144 MET 74 145 LYS 75 146 ALA 76 147 ASN 77 148 HIS 78 149 VAL 79 150 ASN 80 151 VAL 81 152 PRO 82 153 GLU 83 154 CYS 84 155 ALA 85 156 PHE 86 157 THR 87 158 VAL 88 159 THR 89 160 ASP 90 161 LEU 91 162 VAL 92 163 GLU 93 164 GLY 94 165 GLY 95 166 LYS 96 167 TYR 97 168 GLU 98 169 PHE 99 170 ARG 100 171 ILE 101 172 ARG 102 173 ALA 103 174 LYS 104 175 ASN 105 176 THR 106 177 ALA 107 178 GLY 108 179 ALA 109 180 ILE 110 181 SER 111 182 ALA 112 183 PRO 113 184 SER 114 185 GLU 115 186 SER 116 187 THR 117 188 GLU 118 189 THR 119 190 ILE 120 191 ILE 121 192 CYS 122 193 LYS 123 194 ASP 124 195 GLU 125 196 TYR 126 197 GLU 127 198 ALA 128 199 PRO 129 200 THR 130 201 ILE 131 202 VAL 132 203 LEU 133 204 ALA 134 205 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Tissue _Details $C1CT Human 9606 Eukaryota Metazoa Homo sapiens heart muscle 'A60 from the titin A59-A69 super-repeat' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $C1CT 'recombinant technology' 'Escherichia coli' Escherichia coli 'Escherichia coli BL21(DE3)' 'pET 19b' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Titin_A60 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C1CT 1.0 mM '[U-100% 13C; U-100% 15N]' NaCl 500.0 mM 'natural abundance' MES 50.0 mM 'natural abundance' DTT 10.0 mM 'natural abundance' 'sodium azide' 1.0 mM 'natural abundance' 'complete protease inhibitor' 1.0 mM 'natural abundance' DSS 10.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.0 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'peak assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_CcpNmr_Analysis_2 _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'peak assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_CcpNmr_Entry_completion_Interface _Saveframe_category software _Name CcpNmr_Entry_completion_Interface _Version 2.1 loop_ _Vendor _Address _Electronic_address 'PDBe & CCPN' 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ebi.ac.uk/pdbe/ stop_ loop_ _Task 'data deposition' stop_ _Details 'The PDBe & CCPN Entry Completion Interface' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.5 loop_ _Vendor _Address _Electronic_address NMRPipe NIDDK http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'data processing' stop_ _Details 'NMRPipe spectral processing and analysis system' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $Titin_A60 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Titin_A60 save_ save_3D_H[N[co[{CA|ca[C]}]]]_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H[N[co[{CA|ca[C]}]]]' _Sample_label $Titin_A60 save_ save_3D_H[N[ca[CO]]]_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H[N[ca[CO]]]' _Sample_label $Titin_A60 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Titin_A60 save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Saveframe_category sample_conditions _Details '0.5M NaCl, 50mM MES, 10 mM DTT and 1 mM azide, pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.500 . pH pressure 1.000 . atm temperature 293.000 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' '3D H[N[co[{CA|ca[C]}]]]' '3D HNCO' stop_ loop_ _Sample_label $Titin_A60 stop_ _Sample_conditions_label $sample_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name C1CT _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 -16 9 SER C C 174.964 0.060 1 2 -16 9 SER CA C 58.292 0.065 1 3 -16 9 SER CB C 63.804 0.200 1 4 -15 10 SER H H 8.473 0.006 1 5 -15 10 SER C C 175.403 0.055 1 6 -15 10 SER CA C 58.595 0.065 1 7 -15 10 SER CB C 63.817 0.200 1 8 -15 10 SER N N 118.69 0.008 1 9 -14 11 GLY H H 8.439 0.004 1 10 -14 11 GLY C C 174.323 0.060 1 11 -14 11 GLY CA C 45.464 0.065 1 12 -14 11 GLY N N 111.248 0.003 1 13 -13 12 HIS H H 8.184 0.003 1 14 -13 12 HIS C C 175.428 0.060 1 15 -13 12 HIS CA C 56.033 0.065 1 16 -13 12 HIS CB C 30.008 0.200 1 17 -13 12 HIS N N 119.391 0.003 1 18 -12 13 GLU H H 8.544 0.003 1 19 -12 13 GLU C C 176.503 0.060 1 20 -12 13 GLU CA C 57.222 0.065 1 21 -12 13 GLU CB C 29.925 0.200 1 22 -12 13 GLU N N 122.109 0.015 1 23 -11 14 ASN H H 8.442 0.003 1 24 -11 14 ASN C C 175.383 0.060 1 25 -11 14 ASN CA C 53.395 0.065 1 26 -11 14 ASN CB C 38.649 0.200 1 27 -11 14 ASN N N 119.756 0.005 1 28 -10 15 LEU H H 8.017 0.003 1 29 -10 15 LEU C C 177.322 0.060 1 30 -10 15 LEU CA C 55.500 0.065 1 31 -10 15 LEU CB C 42.245 0.200 1 32 -10 15 LEU N N 122.656 0.046 1 33 -9 16 TYR H H 7.962 0.003 1 34 -9 16 TYR C C 175.878 0.060 1 35 -9 16 TYR CA C 57.777 0.065 1 36 -9 16 TYR CB C 38.537 0.200 1 37 -9 16 TYR N N 120.231 0.001 1 38 -8 17 PHE H H 7.968 0.002 1 39 -8 17 PHE C C 175.802 0.060 1 40 -8 17 PHE CA C 57.795 0.065 1 41 -8 17 PHE CB C 39.484 0.200 1 42 -8 17 PHE N N 122.068 0.014 1 43 -7 18 GLN H H 8.187 0.002 1 44 -7 18 GLN C C 176.221 0.060 1 45 -7 18 GLN CA C 55.973 0.065 1 46 -7 18 GLN CB C 29.362 0.200 1 47 -7 18 GLN N N 123.123 0.008 1 48 -6 19 GLY H H 7.816 0.004 1 49 -6 19 GLY C C 174.225 0.060 1 50 -6 19 GLY CA C 45.354 0.065 1 51 -6 19 GLY N N 109.993 0.005 1 52 -5 20 THR H H 7.966 0.003 1 53 -5 20 THR C C 174.578 0.060 1 54 -5 20 THR CA C 61.708 0.065 1 55 -5 20 THR CB C 69.855 0.200 1 56 -5 20 THR N N 114.336 0.005 1 57 -4 21 LEU H H 8.225 0.008 1 58 -4 21 LEU C C 176.955 0.060 1 59 -4 21 LEU CA C 54.846 0.065 1 60 -4 21 LEU CB C 42.406 0.200 1 61 -4 21 LEU N N 125.072 0.033 1 62 -3 22 ASP H H 8.208 0.002 1 63 -3 22 ASP C C 174.542 0.060 1 64 -3 22 ASP CA C 52.694 0.065 1 65 -3 22 ASP N N 123.532 0.011 1 66 -2 23 PRO C C 177.199 0.060 1 67 -2 23 PRO CA C 63.216 0.045 1 68 -2 23 PRO CB C 31.952 0.200 1 69 -1 24 ILE H H 8.127 0.003 1 70 -1 24 ILE C C 176.205 0.060 1 71 -1 24 ILE CA C 61.150 0.065 1 72 -1 24 ILE N N 120.211 0.004 1 73 0 25 ASP H H 8.075 0.004 1 74 0 25 ASP C C 175.681 0.060 1 75 0 25 ASP CA C 54.223 0.065 1 76 0 25 ASP CB C 42.104 0.200 1 77 0 25 ASP N N 124.35 0.018 1 78 1 26 ILE H H 7.895 0.003 1 79 1 26 ILE C C 174.983 0.060 1 80 1 26 ILE CA C 60.931 0.065 1 81 1 26 ILE CB C 39.756 0.200 1 82 1 26 ILE N N 119.957 0.018 1 83 2 27 ASP H H 7.945 0.003 1 84 2 27 ASP C C 172.761 0.060 1 85 2 27 ASP CA C 53.384 0.065 1 86 2 27 ASP N N 129.444 0.014 1 87 4 29 PRO C C 174.941 0.060 1 88 4 29 PRO CA C 61.786 0.065 1 89 4 29 PRO CB C 32.333 0.200 1 90 5 30 GLY H H 7.846 0.004 1 91 5 30 GLY C C 171.648 0.060 1 92 5 30 GLY CA C 44.771 0.065 1 93 5 30 GLY N N 106.009 0.029 1 94 6 31 LYS H H 7.627 0.003 1 95 6 31 LYS C C 175.889 0.060 1 96 6 31 LYS CA C 54.403 0.065 1 97 6 31 LYS N N 118.862 0.007 1 98 7 32 PRO C C 177.042 0.060 1 99 7 32 PRO CA C 64.013 0.065 1 100 8 33 GLU H H 7.739 0.003 1 101 8 33 GLU C C 175.217 0.060 1 102 8 33 GLU CA C 54.242 0.065 1 103 8 33 GLU CB C 32.171 0.200 1 104 8 33 GLU N N 118.643 0.026 1 105 9 34 VAL H H 8.765 0.004 1 106 9 34 VAL C C 177.294 0.060 1 107 9 34 VAL CA C 62.115 0.065 1 108 9 34 VAL CB C 33.712 0.200 1 109 9 34 VAL N N 124.526 0.007 1 110 10 35 ILE H H 8.539 0.004 1 111 10 35 ILE C C 176.092 0.060 1 112 10 35 ILE CA C 60.523 0.007 1 113 10 35 ILE CB C 39.493 0.200 1 114 10 35 ILE N N 122.088 0.002 1 115 11 36 ASN H H 7.525 0.007 1 116 11 36 ASN C C 172.805 0.060 1 117 11 36 ASN CA C 54.481 0.035 1 118 11 36 ASN CB C 42.276 0.200 1 119 11 36 ASN N N 118.40 0.025 1 120 12 37 ILE H H 8.153 0.016 1 121 12 37 ILE C C 175.374 0.060 1 122 12 37 ILE CA C 61.930 0.008 1 123 12 37 ILE N N 125.352 0.003 1 124 13 38 THR H H 8.900 0.004 1 125 13 38 THR C C 174.499 0.060 1 126 13 38 THR CA C 60.127 0.065 1 127 13 38 THR N N 118.463 0.045 1 128 14 39 ARG H H 8.133 0.003 1 129 14 39 ARG C C 173.923 0.060 1 130 14 39 ARG CA C 58.208 0.065 1 131 14 39 ARG N N 113.735 0.01 1 132 15 40 ASN H H 7.500 0.005 1 133 15 40 ASN C C 174.719 0.060 1 134 15 40 ASN CA C 52.158 0.065 1 135 15 40 ASN CB C 41.041 0.200 1 136 15 40 ASN N N 111.275 0.027 1 137 16 41 SER H H 7.518 0.004 1 138 16 41 SER C C 171.85 0.060 1 139 16 41 SER CA C 57.578 0.065 1 140 16 41 SER CB C 67.296 0.200 1 141 16 41 SER N N 115.066 0.016 1 142 17 42 VAL H H 8.000 0.008 1 143 17 42 VAL C C 174.907 0.060 1 144 17 42 VAL CA C 61.058 0.065 1 145 17 42 VAL N N 116.035 0.037 1 146 18 43 THR H H 8.845 0.003 1 147 18 43 THR C C 172.856 0.060 1 148 18 43 THR CA C 62.737 0.065 1 149 18 43 THR CB C 70.288 0.200 1 150 18 43 THR N N 123.535 0.039 1 151 19 44 LEU H H 8.959 0.004 1 152 19 44 LEU C C 175.886 0.060 1 153 19 44 LEU CA C 53.176 0.065 1 154 19 44 LEU CB C 46.374 0.200 1 155 19 44 LEU N N 128.678 0.007 1 156 20 45 ILE H H 8.557 0.003 1 157 20 45 ILE C C 175.16 0.060 1 158 20 45 ILE CA C 60.092 0.065 1 159 20 45 ILE CB C 42.199 0.200 1 160 20 45 ILE N N 113.528 0.012 1 161 21 46 TRP H H 7.038 0.006 1 162 21 46 TRP C C 174.166 0.060 1 163 21 46 TRP CA C 56.852 0.065 1 164 21 46 TRP CB C 29.608 0.200 1 165 21 46 TRP N N 118.192 0.028 1 166 22 47 THR H H 7.254 0.006 1 167 22 47 THR C C 175.013 0.060 1 168 22 47 THR CA C 59.947 0.065 1 169 22 47 THR CB C 71.058 0.200 1 170 22 47 THR N N 108.221 0.066 1 171 23 48 GLU H H 8.767 0.003 1 172 23 48 GLU C C 175.588 0.060 1 173 23 48 GLU CA C 54.758 0.065 1 174 23 48 GLU N N 124.537 0.024 1 175 24 49 PRO C C 177.177 0.060 1 176 24 49 PRO CA C 62.746 0.065 1 177 24 49 PRO CB C 33.462 0.200 1 178 25 50 LYS H H 9.091 0.006 1 179 25 50 LYS C C 176.758 0.060 1 180 25 50 LYS CA C 58.280 0.065 1 181 25 50 LYS CB C 31.836 0.200 1 182 25 50 LYS N N 124.16 0.018 1 183 26 51 TYR H H 7.680 0.004 1 184 26 51 TYR C C 175.282 0.060 1 185 26 51 TYR CA C 56.585 0.065 1 186 26 51 TYR CB C 40.268 0.200 1 187 26 51 TYR N N 117.775 0.007 1 188 27 52 ASP H H 7.481 0.003 1 189 27 52 ASP C C 175.761 0.09 1 190 27 52 ASP CA C 54.043 0.065 1 191 27 52 ASP CB C 41.060 0.200 1 192 27 52 ASP N N 125.883 0.019 1 193 28 53 GLY H H 5.859 0.004 1 194 28 53 GLY C C 174.915 0.060 1 195 28 53 GLY CA C 45.765 0.065 1 196 28 53 GLY N N 104.864 0.012 1 197 29 54 GLY H H 8.375 0.003 1 198 29 54 GLY C C 173.191 0.060 1 199 29 54 GLY CA C 44.903 0.065 1 200 29 54 GLY N N 109.115 0.002 1 201 30 55 HIS H H 6.874 0.007 1 202 30 55 HIS C C 172.447 0.060 1 203 30 55 HIS CA C 54.582 0.065 1 204 30 55 HIS CB C 32.789 0.200 1 205 30 55 HIS N N 118.398 0.008 1 206 31 56 LYS H H 8.021 0.004 1 207 31 56 LYS C C 177.568 0.060 1 208 31 56 LYS CA C 56.705 0.065 1 209 31 56 LYS CB C 32.969 0.200 1 210 31 56 LYS N N 119.441 0.014 1 211 32 57 LEU H H 8.684 0.002 1 212 32 57 LEU C C 178.891 0.060 1 213 32 57 LEU CA C 55.703 0.065 1 214 32 57 LEU CB C 42.258 0.200 1 215 32 57 LEU N N 123.382 0.014 1 216 33 58 THR H H 8.851 0.006 1 217 33 58 THR C C 175.33 0.060 1 218 33 58 THR CA C 61.075 0.065 1 219 33 58 THR CB C 68.888 0.200 1 220 33 58 THR N N 113.328 0.025 1 221 34 59 GLY H H 7.059 0.009 1 222 34 59 GLY C C 170.935 0.060 1 223 34 59 GLY CA C 45.359 0.065 1 224 34 59 GLY N N 109.623 0.013 1 225 35 60 TYR H H 8.436 0.003 1 226 35 60 TYR C C 175.122 0.060 1 227 35 60 TYR CA C 57.172 0.065 1 228 35 60 TYR CB C 42.540 0.200 1 229 35 60 TYR N N 115.627 0.01 1 230 36 61 ILE H H 8.972 0.004 1 231 36 61 ILE C C 174.863 0.060 1 232 36 61 ILE CA C 60.238 0.065 1 233 36 61 ILE CB C 41.421 0.200 1 234 36 61 ILE N N 122.041 0.034 1 235 37 62 VAL H H 8.487 0.006 1 236 37 62 VAL C C 174.799 0.060 1 237 37 62 VAL CA C 61.186 0.021 1 238 37 62 VAL CB C 32.059 0.200 1 239 37 62 VAL N N 128.635 0.07 1 240 38 63 GLU H H 9.357 0.006 1 241 38 63 GLU C C 175.36 0.060 1 242 38 63 GLU CA C 54.624 0.065 1 243 38 63 GLU N N 127.129 0.02 1 244 39 64 LYS C C 175.393 0.060 1 245 39 64 LYS CA C 56.508 0.065 1 246 40 65 ARG H H 7.614 0.013 1 247 40 65 ARG C C 175.389 0.060 1 248 40 65 ARG CA C 54.798 0.065 1 249 40 65 ARG N N 117.083 0.06 1 250 41 66 ASP H H 9.552 0.008 1 251 41 66 ASP C C 173.728 0.060 1 252 41 66 ASP CA C 53.653 0.065 1 253 41 66 ASP CB C 39.014 0.200 1 254 41 66 ASP N N 120.319 0.008 1 255 42 67 LEU H H 8.327 0.012 1 256 42 67 LEU CA C 54.714 0.065 1 257 42 67 LEU N N 126.378 0.066 1 258 43 68 PRO C C 176.418 0.060 1 259 43 68 PRO CA C 63.497 0.065 1 260 43 68 PRO CB C 33.469 0.200 1 261 44 69 SER H H 8.462 0.013 1 262 44 69 SER C C 175.239 0.060 1 263 44 69 SER CA C 59.325 0.017 1 264 44 69 SER CB C 63.140 0.200 1 265 44 69 SER N N 122.072 0.052 1 266 45 70 LYS H H 8.431 0.005 1 267 45 70 LYS C C 177.178 0.060 1 268 45 70 LYS CA C 56.262 0.065 1 269 45 70 LYS CB C 32.723 0.200 1 270 45 70 LYS N N 123.028 0.046 1 271 46 71 SER H H 7.881 0.006 1 272 46 71 SER C C 173.053 0.060 1 273 46 71 SER CA C 58.472 0.065 1 274 46 71 SER CB C 63.925 0.200 1 275 46 71 SER N N 116.368 0.018 1 276 47 72 TRP H H 8.392 0.002 1 277 47 72 TRP C C 176.997 0.060 1 278 47 72 TRP CA C 56.640 0.065 1 279 47 72 TRP CB C 30.313 0.200 1 280 47 72 TRP N N 125.494 0.018 1 281 48 73 MET H H 9.209 0.011 1 282 48 73 MET C C 175.54 0.060 1 283 48 73 MET CA C 53.644 0.065 1 284 48 73 MET CB C 36.124 0.200 1 285 48 73 MET N N 121.981 0.02 1 286 49 74 LYS H H 8.755 0.003 1 287 49 74 LYS C C 176.794 0.060 1 288 49 74 LYS CA C 58.335 0.065 1 289 49 74 LYS CB C 32.546 0.200 1 290 49 74 LYS N N 124.924 0.035 1 291 50 75 ALA H H 9.994 0.006 1 292 50 75 ALA C C 177.027 0.060 1 293 50 75 ALA CA C 51.862 0.065 1 294 50 75 ALA CB C 20.514 0.200 1 295 50 75 ALA N N 128.679 0.019 1 296 51 76 ASN H H 8.217 0.003 1 297 51 76 ASN CA C 52.876 0.065 1 298 51 76 ASN N N 112.972 0.009 1 299 52 77 HIS C C 174.816 0.060 1 300 52 77 HIS CA C 56.348 0.065 1 301 52 77 HIS CB C 30.054 0.200 1 302 53 78 VAL H H 7.425 0.005 1 303 53 78 VAL C C 175.566 0.060 1 304 53 78 VAL CA C 59.010 0.065 1 305 53 78 VAL CB C 35.128 0.200 1 306 53 78 VAL N N 113.323 0.062 1 307 54 79 ASN H H 8.637 0.005 1 308 54 79 ASN C C 175.168 0.060 1 309 54 79 ASN CA C 54.363 0.065 1 310 54 79 ASN CB C 38.907 0.200 1 311 54 79 ASN N N 120.638 0.018 1 312 55 80 VAL H H 8.066 0.01 1 313 55 80 VAL C C 175.989 0.060 1 314 55 80 VAL CA C 59.666 0.065 1 315 55 80 VAL N N 125.592 0.009 1 316 56 81 PRO C C 175.75 0.060 1 317 56 81 PRO CA C 62.030 0.065 1 318 56 81 PRO CB C 32.497 0.200 1 319 57 82 GLU H H 9.292 0.004 1 320 57 82 GLU C C 175.398 0.060 1 321 57 82 GLU CA C 54.395 0.065 1 322 57 82 GLU CB C 32.335 0.200 1 323 57 82 GLU N N 121.109 0.049 1 324 58 83 CYS H H 7.742 0.002 1 325 58 83 CYS C C 174.246 0.060 1 326 58 83 CYS CA C 57.499 0.065 1 327 58 83 CYS CB C 25.130 0.200 1 328 58 83 CYS N N 118.824 0.042 1 329 59 84 ALA H H 7.019 0.002 1 330 59 84 ALA C C 177.051 0.060 1 331 59 84 ALA CA C 51.551 0.065 1 332 59 84 ALA CB C 22.337 0.200 1 333 59 84 ALA N N 122.665 0.09 1 334 60 85 PHE H H 8.740 0.004 1 335 60 85 PHE C C 173.531 0.060 1 336 60 85 PHE CA C 59.355 0.065 1 337 60 85 PHE CB C 44.030 0.200 1 338 60 85 PHE N N 118.890 0.013 1 339 61 86 THR H H 7.336 0.005 1 340 61 86 THR C C 172.426 0.060 1 341 61 86 THR CA C 61.643 0.065 1 342 61 86 THR CB C 69.638 0.200 1 343 61 86 THR N N 124.747 0.029 1 344 62 87 VAL H H 8.859 0.003 1 345 62 87 VAL C C 175.532 0.060 1 346 62 87 VAL CA C 61.752 0.065 1 347 62 87 VAL CB C 32.104 0.200 1 348 62 87 VAL N N 129.149 0.019 1 349 63 88 THR H H 7.786 0.008 1 350 63 88 THR C C 173.68 0.060 1 351 63 88 THR CA C 60.162 0.065 1 352 63 88 THR CB C 71.026 0.200 1 353 63 88 THR N N 116.567 0.033 1 354 64 89 ASP H H 8.742 0.003 1 355 64 89 ASP C C 175.885 0.060 1 356 64 89 ASP CA C 55.571 0.065 1 357 64 89 ASP CB C 39.143 0.200 1 358 64 89 ASP N N 114.086 0.031 1 359 65 90 LEU H H 7.770 0.003 1 360 65 90 LEU C C 176.012 0.060 1 361 65 90 LEU CA C 53.424 0.065 1 362 65 90 LEU N N 118.208 0.008 1 363 66 91 VAL H H 8.073 0.004 1 364 66 91 VAL C C 176.109 0.060 1 365 66 91 VAL CA C 61.742 0.025 1 366 66 91 VAL CB C 34.074 0.200 1 367 66 91 VAL N N 119.948 0.04 1 368 67 92 GLU H H 8.361 0.006 1 369 67 92 GLU C C 178.657 0.060 1 370 67 92 GLU CA C 58.236 0.065 1 371 67 92 GLU N N 129.854 0.025 1 372 68 93 GLY H H 9.405 0.013 1 373 68 93 GLY C C 174.717 0.060 1 374 68 93 GLY CA C 45.221 0.065 1 375 68 93 GLY N N 117.916 0.022 1 376 69 94 GLY H H 8.999 0.003 1 377 69 94 GLY C C 171.149 0.060 1 378 69 94 GLY CA C 45.321 0.065 1 379 69 94 GLY N N 111.587 0.019 1 380 70 95 LYS H H 7.169 0.005 1 381 70 95 LYS C C 174.179 0.060 1 382 70 95 LYS CA C 54.470 0.065 1 383 70 95 LYS CB C 32.844 0.200 1 384 70 95 LYS N N 119.890 0.019 1 385 71 96 TYR H H 8.529 0.003 1 386 71 96 TYR C C 175.931 0.060 1 387 71 96 TYR CA C 51.423 0.065 1 388 71 96 TYR CB C 38.813 0.200 1 389 71 96 TYR N N 127.363 0.085 1 390 72 97 GLU H H 7.655 0.007 1 391 72 97 GLU CA C 56.702 0.065 1 392 72 97 GLU N N 126.835 0.014 1 393 73 98 PHE C C 174.664 0.060 1 394 73 98 PHE CA C 56.989 0.065 1 395 73 98 PHE CB C 44.384 0.200 1 396 74 99 ARG H H 9.134 0.004 1 397 74 99 ARG C C 171.636 0.060 1 398 74 99 ARG CA C 55.313 0.01 1 399 74 99 ARG CB C 31.122 0.200 1 400 74 99 ARG N N 117.240 0.041 1 401 75 100 ILE H H 8.507 0.004 1 402 75 100 ILE C C 176.655 0.060 1 403 75 100 ILE CA C 57.737 0.017 1 404 75 100 ILE CB C 39.264 0.200 1 405 75 100 ILE N N 120.234 0.004 1 406 76 101 ARG H H 9.113 0.004 1 407 76 101 ARG C C 174.833 0.060 1 408 76 101 ARG CA C 54.308 0.046 1 409 76 101 ARG N N 122.563 0.015 1 410 77 102 ALA H H 8.952 0.003 1 411 77 102 ALA C C 174.641 0.060 1 412 77 102 ALA CA C 50.375 0.065 1 413 77 102 ALA CB C 23.913 0.200 1 414 77 102 ALA N N 124.417 0.009 1 415 78 103 LYS H H 8.084 0.002 1 416 78 103 LYS C C 175.964 0.060 1 417 78 103 LYS CA C 54.376 0.065 1 418 78 103 LYS CB C 36.185 0.200 1 419 78 103 LYS N N 119.680 0.008 1 420 79 104 ASN H H 7.904 0.006 1 421 79 104 ASN C C 175.836 0.060 1 422 79 104 ASN CA C 50.893 0.065 1 423 79 104 ASN CB C 42.544 0.200 1 424 79 104 ASN N N 119.718 0.076 1 425 80 105 THR H H 8.443 0.007 1 426 80 105 THR C C 175.649 0.060 1 427 80 105 THR CA C 64.576 0.065 1 428 80 105 THR CB C 69.285 0.200 1 429 80 105 THR N N 110.707 0.023 1 430 81 106 ALA H H 7.008 0.006 1 431 81 106 ALA C C 177.781 0.060 1 432 81 106 ALA CA C 51.777 0.065 1 433 81 106 ALA CB C 17.421 0.200 1 434 81 106 ALA N N 123.067 0.008 1 435 82 107 GLY H H 8.017 0.004 1 436 82 107 GLY C C 174.14 0.060 1 437 82 107 GLY CA C 44.687 0.065 1 438 82 107 GLY N N 106.927 0.01 1 439 83 108 ALA H H 7.243 0.006 1 440 83 108 ALA C C 175.92 0.060 1 441 83 108 ALA CA C 52.213 0.065 1 442 83 108 ALA CB C 19.198 0.200 1 443 83 108 ALA N N 124.055 0.018 1 444 84 109 ILE H H 7.931 0.004 1 445 84 109 ILE C C 177.455 0.060 1 446 84 109 ILE CA C 59.384 0.065 1 447 84 109 ILE CB C 40.772 0.200 1 448 84 109 ILE N N 119.797 0.024 1 449 85 110 SER H H 9.393 0.003 1 450 85 110 SER C C 174.505 0.060 1 451 85 110 SER CA C 58.776 0.065 1 452 85 110 SER CB C 67.012 0.200 1 453 85 110 SER N N 124.899 0.019 1 454 86 111 ALA H H 8.742 0.005 1 455 86 111 ALA C C 175.465 0.060 1 456 86 111 ALA CA C 51.346 0.065 1 457 86 111 ALA N N 122.904 0.046 1 458 87 112 PRO C C 177.393 0.060 1 459 87 112 PRO CA C 62.307 0.065 1 460 87 112 PRO CB C 31.000 0.200 1 461 88 113 SER H H 8.810 0.004 1 462 88 113 SER C C 174.588 0.060 1 463 88 113 SER CA C 58.125 0.065 1 464 88 113 SER CB C 67.348 0.200 1 465 88 113 SER N N 115.348 0.011 1 466 89 114 GLU H H 8.545 0.004 1 467 89 114 GLU C C 177.412 0.060 1 468 89 114 GLU CA C 57.842 0.065 1 469 89 114 GLU CB C 30.884 0.200 1 470 89 114 GLU N N 119.799 0.025 1 471 90 115 SER H H 8.565 0.001 1 472 90 115 SER C C 176.768 0.060 1 473 90 115 SER CA C 57.475 0.032 1 474 90 115 SER CB C 65.838 0.200 1 475 90 115 SER N N 119.655 0.034 1 476 91 116 THR H H 8.803 0.003 1 477 91 116 THR C C 176.745 0.060 1 478 91 116 THR CA C 63.047 0.065 1 479 91 116 THR N N 110.582 0.03 1 480 92 117 GLU H H 8.778 0.004 1 481 92 117 GLU C C 176.183 0.060 1 482 92 117 GLU CA C 56.946 0.065 1 483 92 117 GLU CB C 30.035 0.200 1 484 92 117 GLU N N 118.541 0.025 1 485 93 118 THR H H 8.387 0.01 1 486 93 118 THR CA C 64.962 0.065 1 487 93 118 THR N N 117.936 0.039 1 488 95 120 ILE C C 177.492 0.060 1 489 95 120 ILE CA C 59.122 0.065 1 490 96 121 CYS H H 8.139 0.011 1 491 96 121 CYS C C 174.836 0.060 1 492 96 121 CYS CA C 63.509 0.065 1 493 96 121 CYS N N 126.557 0.067 1 494 97 122 LYS H H 7.002 0.005 1 495 97 122 LYS C C 174.521 0.060 1 496 97 122 LYS CA C 55.030 0.065 1 497 97 122 LYS CB C 35.289 0.200 1 498 97 122 LYS N N 124.980 0.02 1 499 98 123 ASP H H 8.724 0.008 1 500 98 123 ASP C C 176.777 0.060 1 501 98 123 ASP CA C 54.697 0.065 1 502 98 123 ASP CB C 41.713 0.200 1 503 98 123 ASP N N 121.456 0.033 1 504 99 124 GLU H H 8.533 0.006 1 505 99 124 GLU C C 176.487 0.060 1 506 99 124 GLU CA C 56.940 0.065 1 507 99 124 GLU CB C 30.337 0.200 1 508 99 124 GLU N N 122.640 0.031 1 509 100 125 TYR H H 8.185 0.002 1 510 100 125 TYR C C 175.587 0.060 1 511 100 125 TYR CA C 57.859 0.065 1 512 100 125 TYR CB C 38.974 0.200 1 513 100 125 TYR N N 121.861 0.035 1 514 101 126 GLU H H 8.067 0.006 1 515 101 126 GLU C C 175.329 0.060 1 516 101 126 GLU CA C 55.690 0.008 1 517 101 126 GLU CB C 30.796 0.200 1 518 101 126 GLU N N 124.624 0.037 1 519 102 127 ALA H H 8.250 0.009 1 520 102 127 ALA C C 175.833 0.060 1 521 102 127 ALA CA C 50.490 0.065 1 522 102 127 ALA N N 128.051 0.075 1 523 103 128 PRO C C 177.337 0.060 1 524 103 128 PRO CA C 63.069 0.065 1 525 103 128 PRO CB C 32.095 0.200 1 526 104 129 THR H H 8.220 0.004 1 527 104 129 THR C C 174.687 0.060 1 528 104 129 THR CA C 62.194 0.035 1 529 104 129 THR CB C 69.716 0.200 1 530 104 129 THR N N 116.122 0.011 1 531 105 130 ILE H H 8.101 0.002 1 532 105 130 ILE C C 175.96 0.060 1 533 105 130 ILE CA C 60.848 0.016 1 534 105 130 ILE CB C 38.804 0.200 1 535 105 130 ILE N N 124.798 0.004 1 536 106 131 VAL H H 8.226 0.004 1 537 106 131 VAL C C 176.061 0.060 1 538 106 131 VAL CA C 62.159 0.065 1 539 106 131 VAL CB C 32.680 0.200 1 540 106 131 VAL N N 126.471 0.015 1 541 107 132 LEU H H 8.313 0.006 1 542 107 132 LEU C C 177.114 0.060 1 543 107 132 LEU CA C 54.869 0.065 1 544 107 132 LEU CB C 42.382 0.200 1 545 107 132 LEU N N 128.105 0.005 1 546 108 133 ALA H H 8.207 0.003 1 547 108 133 ALA C C 177.718 0.060 1 548 108 133 ALA CA C 52.336 0.065 1 549 108 133 ALA CB C 19.409 0.200 1 550 108 133 ALA N N 125.678 0.026 1 551 109 134 GLU H H 8.282 0.004 1 552 109 134 GLU C C 175.894 0.060 1 553 109 134 GLU N N 121.163 0.013 1 stop_ save_