data_AVS_bmrb_pdb_report_4313 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4313 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability 4313 1 1 1 1 38 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "HE3 > HA" 1.0000 4313 1 1 1 1 60 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4313 1 1 1 1 73 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4313 1 1 1 1 141 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr 4313 1 1 1 1 38 TRP C 176.4 . 176.1 1.89 8.7388e-01 4313 1 1 1 1 38 TRP CA 52.6 . 57.71 2.65 5.3818e-02 4313 1 1 1 1 38 TRP CB 34.1 . 30.16 2.19 7.2005e-02 4313 1 1 1 1 38 TRP CD1 120.1 S 126.16 1.76 5.7491e-04 4313 1 1 1 1 38 TRP CE3 118.3 . 120.38 1.5 1.6554e-01 4313 1 1 1 1 38 TRP CZ2 111.4 . 114.19 1.09 1.0478e-02 4313 1 1 1 1 38 TRP CZ3 116.8 . 121.57 1.76 6.7237e-03 4313 1 1 1 1 38 TRP CH2 118.8 M 123.75 1.34 2.2073e-04 4313 1 1 1 1 38 TRP H 8.46 . 8.35 0.84 8.9581e-01 4313 1 1 1 1 38 TRP HA 5.43 . 4.74 0.55 2.0964e-01 4313 1 1 1 1 38 TRP HB2 3.21 . 3.22 0.36 9.7784e-01 4313 1 1 1 1 38 TRP HB3 2.64 . 3.18 0.36 1.3361e-01 4313 1 1 1 1 38 TRP HD1 6.93 . 7.16 0.34 4.9874e-01 4313 1 1 1 1 38 TRP HE1 10.13 . 10.13 0.53 1.0000e+00 4313 1 1 1 1 38 TRP HE3 5.34 . 7.17 1.03 7.5618e-02 4313 1 1 1 1 38 TRP HZ2 6.80 . 7.14 0.89 7.0244e-01 4313 1 1 1 1 38 TRP HZ3 5.88 . 6.68 1.02 4.3286e-01 4313 1 1 1 1 38 TRP HH2 6.3 . 6.82 0.94 5.8013e-01 4313 1 1 1 1 38 TRP N 120 . 121.87 4.58 6.8306e-01 4313 1 1 1 1 38 TRP NE1 127.5 . 129.48 2.56 4.3926e-01 4313 1 1 1 1 60 ALA C 179.8 . 177.8 2.18 3.5892e-01 4313 1 1 1 1 60 ALA CA 52.8 . 53.16 2.06 8.6127e-01 4313 1 1 1 1 60 ALA CB 15.2 . 18.9 1.85 4.5500e-02 4313 1 1 1 1 60 ALA H 5.79 S 8.2 0.6 5.9027e-05 4313 1 1 1 1 60 ALA HA 3.34 . 4.26 0.42 2.8490e-02 4313 1 1 1 1 60 ALA HB -0.71 M 1.38 0.25 6.2718e-17 4313 1 1 1 1 60 ALA N 125.3 . 123.23 3.7 5.7585e-01 4313 1 1 1 1 73 TRP C 174.5 . 176.1 1.89 3.9724e-01 4313 1 1 1 1 73 TRP CA 54.7 . 57.71 2.65 2.5602e-01 4313 1 1 1 1 73 TRP CB 30.8 . 30.16 2.19 7.7010e-01 4313 1 1 1 1 73 TRP CD1 122.9 . 126.16 1.76 6.3987e-02 4313 1 1 1 1 73 TRP CE3 117.8 . 120.38 1.5 8.5432e-02 4313 1 1 1 1 73 TRP CZ2 110.6 M 114.19 1.09 9.8921e-04 4313 1 1 1 1 73 TRP CZ3 120.3 . 121.57 1.76 4.7055e-01 4313 1 1 1 1 73 TRP CH2 121.7 . 123.75 1.34 1.2605e-01 4313 1 1 1 1 73 TRP H 7.13 . 8.35 0.84 1.4640e-01 4313 1 1 1 1 73 TRP HA 5.83 . 4.74 0.55 4.7500e-02 4313 1 1 1 1 73 TRP HB2 3.66 . 3.22 0.36 2.2162e-01 4313 1 1 1 1 73 TRP HB3 2.76 . 3.18 0.36 2.4334e-01 4313 1 1 1 1 73 TRP HD1 6.78 . 7.16 0.34 2.6372e-01 4313 1 1 1 1 73 TRP HE1 10.22 . 10.13 0.53 8.6516e-01 4313 1 1 1 1 73 TRP HE3 7.09 . 7.17 1.03 9.3809e-01 4313 1 1 1 1 73 TRP HZ2 7.46 . 7.14 0.89 7.1918e-01 4313 1 1 1 1 73 TRP HZ3 6.82 . 6.68 1.02 8.9083e-01 4313 1 1 1 1 73 TRP HH2 7.13 . 6.82 0.94 7.4156e-01 4313 1 1 1 1 73 TRP N 116.2 . 121.87 4.58 2.1572e-01 4313 1 1 1 1 73 TRP NE1 128.1 . 129.48 2.56 5.8984e-01 4313 1 1 1 1 141 TRP CZ2 111.0 M 114.19 1.09 3.4268e-03 4313 1 1 1 1 141 TRP CH2 121.4 . 123.75 1.34 7.9477e-02 4313 1 1 1 1 141 TRP HD1 6.95 . 7.16 0.34 5.3681e-01 4313 1 1 1 1 141 TRP HE1 10.65 . 10.13 0.53 3.2653e-01 4313 1 1 1 1 141 TRP HZ2 6.78 . 7.14 0.89 6.8585e-01 4313 1 1 1 1 141 TRP HZ3 6.98 . 6.68 1.02 7.6867e-01 4313 1 1 1 1 141 TRP HH2 6.28 . 6.82 0.94 5.6565e-01 4313 1 1 1 1 141 TRP NE1 133.5 . 129.48 2.56 1.1634e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.PRTL_comp_type _AVS_analysis.PRTL_probability_score 4313 1 1 1 1 38 TRP CYS 0.99 4313 1 1 1 1 60 ALA MET 0.67 4313 1 1 1 1 60 ALA ALA 0.29 4313 1 1 1 1 60 ALA CYS 0.01 4313 1 1 1 1 73 TRP CYS 0.99 4313 1 1 1 1 141 TRP TYR 0.64 4313 1 1 1 1 141 TRP TRP 0.28 4313 1 1 1 1 141 TRP HIS 0.07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4313 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 4313 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 4313 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4313 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4313 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_