data_AVS_bmrb_pdb_report_17310 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17310 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 20 PRO Anomalous Indeterminable Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 17310 1 1 1 1 20 PRO . . . . . . "HD2 > HG3" 0.9949 17310 1 1 1 1 128 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17310 1 1 1 1 138 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17310 1 1 1 2 1 TRR UNSUPPORTED . . . . . . . 17310 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 20 PRO C 172.951 . 176.75 1.51 1.1873e-02 17310 1 1 1 1 20 PRO HA 4.243 . 4.4 0.33 6.3425e-01 17310 1 1 1 1 20 PRO HB2 2.422 . 2.08 0.35 3.2850e-01 17310 1 1 1 1 20 PRO HG2 1.308 . 1.93 0.31 4.4808e-02 17310 1 1 1 1 20 PRO HG3 1.538 . 1.9 0.33 2.7265e-01 17310 1 1 1 1 20 PRO HD2 -0.217 A 3.65 0.35 2.2273e-28 17310 1 1 1 1 20 PRO HD3 3.170 . 3.61 0.39 2.5923e-01 17310 1 1 1 1 128 MET C 175.620 . 176.18 2.09 7.8874e-01 17310 1 1 1 1 128 MET CA 54.267 . 56.11 2.23 4.0854e-01 17310 1 1 1 1 128 MET CB 29.885 . 32.99 2.24 1.6570e-01 17310 1 1 1 1 128 MET H 8.933 . 8.26 0.6 2.6200e-01 17310 1 1 1 1 128 MET HA 4.130 . 4.41 0.48 5.5967e-01 17310 1 1 1 1 128 MET HB2 1.367 . 2.03 0.34 5.1176e-02 17310 1 1 1 1 128 MET HB3 1.964 . 1.99 0.34 9.3904e-01 17310 1 1 1 1 128 MET HG2 1.414 . 2.42 0.35 4.0494e-03 17310 1 1 1 1 128 MET HE1 -0.338 A 1.89 0.46 1.2759e-06 17310 1 1 1 1 128 MET HE2 -0.338 A 1.89 0.46 1.2759e-06 17310 1 1 1 1 128 MET HE3 -0.338 A 1.89 0.46 1.2759e-06 17310 1 1 1 1 128 MET N 119.557 . 120.09 3.57 8.8132e-01 17310 1 1 1 1 138 LYS C 176.215 . 176.64 2 8.3172e-01 17310 1 1 1 1 138 LYS CA 56.894 . 56.95 2.2 9.7969e-01 17310 1 1 1 1 138 LYS CB 29.443 . 32.79 1.78 6.0062e-02 17310 1 1 1 1 138 LYS H 8.581 . 8.19 0.6 5.1462e-01 17310 1 1 1 1 138 LYS HA 3.600 . 4.27 0.44 1.2783e-01 17310 1 1 1 1 138 LYS HB2 -0.755 A 1.78 0.25 3.6710e-24 17310 1 1 1 1 138 LYS HB3 1.114 . 1.74 0.27 2.0421e-02 17310 1 1 1 1 138 LYS HG2 0.084 S 1.37 0.26 7.5694e-07 17310 1 1 1 1 138 LYS HG3 0.575 . 1.35 0.28 5.6426e-03 17310 1 1 1 1 138 LYS HD3 0.079 S 1.6 0.22 4.7239e-12 17310 1 1 1 1 138 LYS HE2 2.619 . 2.92 0.19 1.1315e-01 17310 1 1 1 1 138 LYS HE3 2.517 . 2.91 0.2 4.9414e-02 17310 1 1 1 1 138 LYS N 131.430 . 121.05 3.77 5.8995e-03 17310 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 128 MET HIS 0.2 17310 1 1 1 1 128 MET GLN 0.17 17310 1 1 1 1 128 MET ARG 0.16 17310 1 1 1 1 128 MET TRP 0.13 17310 1 1 1 1 128 MET GLU 0.11 17310 1 1 1 1 128 MET LYS 0.1 17310 1 1 1 1 128 MET MET 0.08 17310 1 1 1 1 138 LYS GLN 0.18 17310 1 1 1 1 138 LYS GLU 0.17 17310 1 1 1 1 138 LYS TRP 0.17 17310 1 1 1 1 138 LYS HIS 0.17 17310 1 1 1 1 138 LYS ARG 0.15 17310 1 1 1 1 138 LYS MET 0.05 17310 1 1 1 1 138 LYS LYS 0.03 17310 1 1 1 1 138 LYS ILE 0.02 17310 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17310 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 17310 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17310 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17310 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17310 _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_