data_AVS_bmrb_pdb_report_17596 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17596 _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 14 THR Anomalous Consistent Consistent Duplicate Duplicate Anomalous . . 17596 1 1 1 1 34 CYS Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 17596 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 14 THR C 174.248 D 174.6 1.8 8.4496e-01 17596 1 1 1 1 14 THR CA 57.228 D 62.15 2.72 7.0364e-02 17596 1 1 1 1 14 THR CB 65.899 D 69.64 1.7 2.7765e-02 17596 1 1 1 1 14 THR CG2 19.179 D 21.44 1.39 1.0382e-01 17596 1 1 1 1 14 THR H 6.679 D 8.27 0.62 1.0284e-02 17596 1 1 1 1 14 THR HA 4.532 D 4.48 0.5 9.1717e-01 17596 1 1 1 1 14 THR HB 4.658 D 4.17 0.37 1.8720e-01 17596 1 1 1 1 14 THR HG21 1.082 D 1.16 0.28 7.8057e-01 17596 1 1 1 1 14 THR HG22 1.082 D 1.16 0.28 7.8057e-01 17596 1 1 1 1 14 THR HG23 1.082 D 1.16 0.28 7.8057e-01 17596 1 1 1 1 14 THR N 137.116 A 115.7 5.05 2.2273e-05 17596 1 1 1 1 34 CYS C 175.639 D 174.78 1.99 6.6599e-01 17596 1 1 1 1 34 CYS CA 48.542 A 57.43 3.41 9.1486e-03 17596 1 1 1 1 34 CYS CB 35.081 D 34.15 6.77 8.9062e-01 17596 1 1 1 1 34 CYS H 7.933 D 8.42 0.66 4.6059e-01 17596 1 1 1 1 34 CYS HA 5.970 D 4.73 0.57 2.9597e-02 17596 1 1 1 1 34 CYS HB2 3.785 D 2.95 0.43 5.2154e-02 17596 1 1 1 1 34 CYS HB3 2.380 D 2.98 0.45 1.8242e-01 17596 1 1 1 1 34 CYS N 113.858 D 119.95 4.79 2.0344e-01 17596 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 14 THR SER 0.58 17596 1 1 1 1 14 THR ALA 0.24 17596 1 1 1 1 14 THR CYS 0.15 17596 1 1 1 1 14 THR THR 0.02 17596 1 1 1 1 34 CYS CYS 0.36 17596 1 1 1 1 34 CYS PRO 0.28 17596 1 1 1 1 34 CYS GLY 0.26 17596 1 1 1 1 34 CYS ASN 0.06 17596 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17596 _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 17596 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17596 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17596 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17596 _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_