data_AVS_bmrb_pdb_report_5231 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5231 _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 1 125 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5231 1 1 1 1 157 ILE Anomalous Consistent Suspicious Anomalous Suspicious Consistent "HA > HB" 0.9982 5231 1 1 1 2 1 HYIN UNSUPPORTED . . . . . . . 5231 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 1 125 LEU C 178.4 . 176.97 2.09 4.9384e-01 5231 1 1 1 1 125 LEU CA 55.45 . 55.65 2.21 9.2789e-01 5231 1 1 1 1 125 LEU CB 43.63 . 42.37 1.86 4.9814e-01 5231 1 1 1 1 125 LEU H 7.73 . 8.22 0.65 4.5094e-01 5231 1 1 1 1 125 LEU HA 4.635 . 4.32 0.47 5.0272e-01 5231 1 1 1 1 125 LEU N 108.5 A 121.98 4.07 9.2619e-04 5231 1 1 1 1 157 ILE C 177.6 . 175.82 1.95 3.6134e-01 5231 1 1 1 1 157 ILE CA 66.0 . 61.59 2.78 1.1266e-01 5231 1 1 1 1 157 ILE CB 38.73 . 38.58 2.09 9.4278e-01 5231 1 1 1 1 157 ILE CG1 17.48 S 27.65 2.32 1.1672e-05 5231 1 1 1 1 157 ILE H 7.92 . 8.26 0.71 6.3203e-01 5231 1 1 1 1 157 ILE HA 3.645 . 4.2 0.56 3.2165e-01 5231 1 1 1 1 157 ILE HB 3.651 A 1.8 0.31 2.3585e-09 5231 1 1 1 1 157 ILE HG21 0.934 . 0.8 0.29 6.4403e-01 5231 1 1 1 1 157 ILE HG22 0.934 . 0.8 0.29 6.4403e-01 5231 1 1 1 1 157 ILE HG23 0.934 . 0.8 0.29 6.4403e-01 5231 1 1 1 1 157 ILE N 116.1 . 121.6 4.72 2.4392e-01 5231 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 1 125 LEU LEU 0.34 5231 1 1 1 1 125 LEU ARG 0.31 5231 1 1 1 1 125 LEU GLY 0.1 5231 1 1 1 1 125 LEU ASP 0.08 5231 1 1 1 1 125 LEU LYS 0.06 5231 1 1 1 1 125 LEU PHE 0.05 5231 1 1 1 1 125 LEU TYR 0.03 5231 1 1 1 1 157 ILE VAL 0.91 5231 1 1 1 1 157 ILE ILE 0.06 5231 1 1 1 1 157 ILE MET 0.01 5231 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5231 _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 5231 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5231 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5231 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5231 _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_