data_AVS_bmrb_pdb_report_6966 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6966 _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 17 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Anomalous . . 6966 1 1 1 1 71 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6966 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 6966 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 17 HIS H 5.83 S 8.24 0.68 3.9393e-04 6966 1 1 1 1 17 HIS HA 2.45 S 4.61 0.43 5.0803e-07 6966 1 1 1 1 17 HIS HB2 1.44 S 3.1 0.36 4.0052e-06 6966 1 1 1 1 17 HIS HB3 1.18 S 3.04 0.38 9.8437e-07 6966 1 1 1 1 17 HIS HD1 9.02 . 8.68 2.62 8.9675e-01 6966 1 1 1 1 17 HIS HD2 0.35 A 7 0.43 5.9665e-54 6966 1 1 1 1 17 HIS HE1 0.81 A 7.95 0.48 4.7899e-50 6966 1 1 1 1 17 HIS N 114.4 . 119.69 4 1.8600e-01 6966 1 1 1 1 17 HIS ND1 161.4 A 195.02 18.51 6.9322e-02 6966 1 1 1 1 71 MET H 8.04 . 8.26 0.6 7.1387e-01 6966 1 1 1 1 71 MET HA 2.05 S 4.41 0.48 8.8030e-07 6966 1 1 1 1 71 MET HB2 0.13 S 2.03 0.34 2.2939e-08 6966 1 1 1 1 71 MET HB3 0.05 S 1.99 0.34 1.1574e-08 6966 1 1 1 1 71 MET HG2 -2.06 A 2.42 0.35 1.6395e-37 6966 1 1 1 1 71 MET HG3 -2.35 A 2.39 0.38 1.0391e-35 6966 1 1 1 1 71 MET HE1 -2.91 A 1.89 0.46 1.7201e-25 6966 1 1 1 1 71 MET HE2 -2.91 A 1.89 0.46 1.7201e-25 6966 1 1 1 1 71 MET HE3 -2.91 A 1.89 0.46 1.7201e-25 6966 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6966 _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 6966 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6966 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6966 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6966 _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_