data_AVS_bmrb_pdb_report_16923 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16923 _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 74 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16923 1 1 1 1 84 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9995 16923 1 1 1 1 84 ASP . . . . . . "HA > HB3" 0.9997 16923 1 1 1 2 10 PRO Anomalous Consistent Suspicious Suspicious Anomalous Indeterminable "CB > CG" 0.9931 16923 1 1 1 2 11 PRO Anomalous Consistent Suspicious Suspicious Anomalous Consistent "CB > CG" 0.9931 16923 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 74 ASP CA 51.159 . 54.52 2.1 1.0949e-01 16923 1 1 1 1 74 ASP CB 38.838 . 40.7 1.67 2.6486e-01 16923 1 1 1 1 74 ASP H 8.494 . 8.33 0.57 7.7356e-01 16923 1 1 1 1 74 ASP HA 3.607 . 4.61 0.31 1.2144e-03 16923 1 1 1 1 74 ASP HB2 -0.048 A 2.74 0.29 6.9925e-22 16923 1 1 1 1 74 ASP HB3 2.470 . 2.7 0.29 4.2772e-01 16923 1 1 1 1 74 ASP N 125.641 . 120.73 4.2 2.4229e-01 16923 1 1 1 1 84 ASP CA 51.295 . 54.52 2.1 1.2461e-01 16923 1 1 1 1 84 ASP CB 42.223 . 40.7 1.67 3.6178e-01 16923 1 1 1 1 84 ASP H 8.576 . 8.33 0.57 6.6605e-01 16923 1 1 1 1 84 ASP HA 2.350 A 4.61 0.31 3.0921e-13 16923 1 1 1 1 84 ASP HB2 2.561 . 2.74 0.29 5.3708e-01 16923 1 1 1 1 84 ASP HB3 2.368 . 2.7 0.29 2.5228e-01 16923 1 1 1 1 84 ASP N 130.419 . 120.73 4.2 2.1060e-02 16923 1 1 1 2 10 PRO CA 60.557 . 63.3 1.64 9.4414e-02 16923 1 1 1 2 10 PRO CB 26.245 A 31.81 1.54 3.0193e-04 16923 1 1 1 2 10 PRO CG 29.057 . 27.14 1.18 1.0425e-01 16923 1 1 1 2 10 PRO CD 49.310 . 50.28 1.04 3.5098e-01 16923 1 1 1 2 10 PRO HA 2.870 S 4.41 0.36 1.8877e-05 16923 1 1 1 2 10 PRO HB2 1.490 . 2.05 0.39 1.5103e-01 16923 1 1 1 2 10 PRO HB3 1.573 . 2.05 0.39 2.2130e-01 16923 1 1 1 2 10 PRO HG2 0.993 . 1.93 0.36 9.2472e-03 16923 1 1 1 2 10 PRO HG3 0.315 S 1.92 0.37 1.4389e-05 16923 1 1 1 2 10 PRO HD2 2.441 S 3.64 0.36 8.6673e-04 16923 1 1 1 2 10 PRO HD3 2.692 . 3.63 0.4 1.9027e-02 16923 1 1 1 2 11 PRO CA 60.932 . 63.3 1.64 1.4877e-01 16923 1 1 1 2 11 PRO CB 25.870 A 31.81 1.54 1.1472e-04 16923 1 1 1 2 11 PRO CG 28.050 . 27.14 1.18 4.4060e-01 16923 1 1 1 2 11 PRO CD 50.106 . 50.28 1.04 8.6713e-01 16923 1 1 1 2 11 PRO HA 3.801 . 4.41 0.36 9.0710e-02 16923 1 1 1 2 11 PRO HB2 1.156 . 2.05 0.39 2.1888e-02 16923 1 1 1 2 11 PRO HB3 1.410 . 2.05 0.39 1.0079e-01 16923 1 1 1 2 11 PRO HG2 1.137 . 1.93 0.36 2.7610e-02 16923 1 1 1 2 11 PRO HG3 0.428 S 1.92 0.37 5.5202e-05 16923 1 1 1 2 11 PRO HD2 3.462 . 3.64 0.36 6.2099e-01 16923 1 1 1 2 11 PRO N 134.473 . 127.4 10.05 4.8157e-01 16923 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 74 ASP ASN 0.56 16923 1 1 1 1 74 ASP ASP 0.16 16923 1 1 1 1 74 ASP CYS 0.16 16923 1 1 1 1 74 ASP TYR 0.03 16923 1 1 1 1 74 ASP PHE 0.03 16923 1 1 1 1 74 ASP LEU 0.02 16923 1 1 1 1 84 ASP ASP 0.32 16923 1 1 1 1 84 ASP LEU 0.22 16923 1 1 1 1 84 ASP CYS 0.15 16923 1 1 1 1 84 ASP ASN 0.11 16923 1 1 1 1 84 ASP ARG 0.07 16923 1 1 1 1 84 ASP GLY 0.04 16923 1 1 1 1 84 ASP PHE 0.03 16923 1 1 1 1 84 ASP TYR 0.02 16923 1 1 1 2 10 PRO CYS 0.98 16923 1 1 1 2 10 PRO GLY 0.01 16923 1 1 1 2 11 PRO CYS 0.99 16923 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16923 _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.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 16923 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16923 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16923 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16923 _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_