data_AVS_bmrb_pdb_report_5320 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5320 _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 5320 1 1 1 1 78 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HD3 > HB2" 0.9950 5320 1 1 1 1 78 ARG . . . . . . "HD3 > HB3" 0.9958 5320 1 1 1 1 78 ARG . . . . . . "HD3 > HG2" 0.9974 5320 1 1 1 1 78 ARG . . . . . . "HD3 > HG3" 0.9982 5320 1 1 1 1 113 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 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 5320 1 1 1 1 78 ARG H 7.39 . 8.24 0.6 1.5658e-01 5320 1 1 1 1 78 ARG HA 4.20 . 4.27 0.44 8.7360e-01 5320 1 1 1 1 78 ARG HB2 1.27 . 1.79 0.28 6.3291e-02 5320 1 1 1 1 78 ARG HB3 0.58 S 1.78 0.28 1.8215e-05 5320 1 1 1 1 78 ARG HG2 1.03 . 1.58 0.27 4.1646e-02 5320 1 1 1 1 78 ARG HG3 0.81 . 1.58 0.27 4.3465e-03 5320 1 1 1 1 78 ARG HD2 2.42 . 3.13 0.23 2.0222e-03 5320 1 1 1 1 78 ARG HD3 0.31 M 3.13 0.22 1.2971e-37 5320 1 1 1 1 78 ARG HE 9.53 S 7.32 0.52 2.1377e-05 5320 1 1 1 1 78 ARG HH21 6.15 . 6.72 0.32 7.4872e-02 5320 1 1 1 1 78 ARG HH22 6.15 . 6.72 0.33 8.4119e-02 5320 1 1 1 1 78 ARG N 116.5 . 120.61 3.9 2.9195e-01 5320 1 1 1 1 78 ARG NE 89.4 . 89.8 12.83 9.7513e-01 5320 1 1 1 1 78 ARG NH2 72.8 . 75.84 11.44 7.9044e-01 5320 1 1 1 1 113 MET H 8.21 . 8.26 0.6 9.3359e-01 5320 1 1 1 1 113 MET HA 4.95 . 4.39 0.46 2.2346e-01 5320 1 1 1 1 113 MET HB2 1.82 . 2.03 0.38 5.8052e-01 5320 1 1 1 1 113 MET HB3 1.15 . 2.01 0.36 1.6899e-02 5320 1 1 1 1 113 MET HG2 -0.04 S 2.44 0.36 5.6230e-12 5320 1 1 1 1 113 MET HG3 -0.04 M 2.41 0.4 9.0684e-10 5320 1 1 1 1 113 MET N 122.1 . 120.1 3.88 6.0623e-01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5320 _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 5320 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 5320 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5320 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5320 _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_