data_AVS_bmrb_pdb_report_5068 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5068 _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 5068 1 1 1 1 99 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5068 1 1 1 1 106 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 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 5068 1 1 1 1 99 ILE H 8.01 . 8.26 0.71 7.2475e-01 5068 1 1 1 1 99 ILE HA 2.78 . 4.2 0.56 1.1222e-02 5068 1 1 1 1 99 ILE HB 1.48 . 1.8 0.31 3.0195e-01 5068 1 1 1 1 99 ILE HG2 -0.30 S 0.8 0.29 1.4878e-04 5068 1 1 1 1 99 ILE HG12 -2.12 M 1.3 0.4 1.2309e-17 5068 1 1 1 1 99 ILE HG13 0.67 . 1.24 0.4 1.5416e-01 5068 1 1 1 1 99 ILE HD1 -0.03 . 0.7 0.3 1.4961e-02 5068 1 1 1 1 106 MET H 7.14 . 8.26 0.6 6.1948e-02 5068 1 1 1 1 106 MET HA 3.83 . 4.39 0.46 2.2346e-01 5068 1 1 1 1 106 MET HB2 -1.05 M 2.03 0.38 5.2631e-16 5068 1 1 1 1 106 MET HB3 0.44 S 2.01 0.36 1.2940e-05 5068 1 1 1 1 106 MET HG2 0.52 S 2.44 0.36 9.6426e-08 5068 1 1 1 1 106 MET HG3 -0.07 M 2.41 0.4 5.6463e-10 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5068 _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 5068 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 5068 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5068 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5068 _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_