data_AVS_bmrb_pdb_report_317 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 317 _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 317 1 1 1 1 18 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 317 1 1 1 1 30 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 317 1 1 1 1 68 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 317 1 1 1 1 80 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9969 317 1 1 1 1 80 MET . . . . . . "HA > HB3" 0.9976 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 317 1 1 1 1 18 HIS HB2 14.2 M 3.12 0.43 0.0000e+00 317 1 1 1 1 18 HIS HB3 14.2 M 3.11 0.45 0.0000e+00 317 1 1 1 1 18 HIS HD2 23.4 M 7.08 0.5 0.0000e+00 317 1 1 1 1 18 HIS HE1 -24.3 M 8.08 0.57 0.0000e+00 317 1 1 1 1 30 PRO HG2 .9 . 1.93 0.36 4.2216e-03 317 1 1 1 1 30 PRO HG3 .3 S 1.92 0.37 1.1957e-05 317 1 1 1 1 30 PRO HD2 6.1 M 3.64 0.36 8.2964e-12 317 1 1 1 1 30 PRO HD3 2.1 S 3.63 0.4 1.3077e-04 317 1 1 1 1 68 LEU HD1 -2.6 M 0.77 0.27 9.4217e-36 317 1 1 1 1 68 LEU HD2 -2.6 M 0.76 0.28 3.5530e-33 317 1 1 1 1 80 MET HA 2.8 S 4.39 0.46 5.4720e-04 317 1 1 1 1 80 MET HB2 3 . 2.03 0.38 1.0691e-02 317 1 1 1 1 80 MET HB3 12.1 M 2.01 0.36 0.0000e+00 317 1 1 1 1 80 MET HG2 -27.6 M 2.44 0.36 0.0000e+00 317 1 1 1 1 80 MET HG3 -27.6 M 2.41 0.4 0.0000e+00 317 1 1 1 1 80 MET HE -23.7 M 1.86 0.47 0.0000e+00 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 317 _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 317 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 317 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 317 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 317 _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_