data_AVS_bmrb_pdb_report_5083 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5083 _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 5083 1 1 1 1 67 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5083 1 1 1 1 81 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HD2 > HB2" 0.9950 5083 1 1 1 1 81 ARG . . . . . . "HD2 > HB3" 0.9951 5083 1 1 1 1 81 ARG . . . . . . "HD2 > HG2" 0.9976 5083 1 1 1 1 81 ARG . . . . . . "HD2 > HG3" 0.9983 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 5083 1 1 1 1 67 CYS H 9.25 . 8.42 0.66 2.0855e-01 5083 1 1 1 1 67 CYS HA 4.68 . 4.73 0.57 9.3010e-01 5083 1 1 1 1 67 CYS HB2 1.59 . 2.95 0.43 1.5626e-03 5083 1 1 1 1 67 CYS HB3 2.58 . 2.98 0.45 3.7406e-01 5083 1 1 1 1 67 CYS HG 1.12 M 1.66 0.48 2.6059e-01 5083 1 1 1 1 67 CYS N 116.7 . 119.95 4.79 4.9746e-01 5083 1 1 1 1 81 ARG H 7.18 . 8.24 0.6 7.7284e-02 5083 1 1 1 1 81 ARG HA 4.00 . 4.27 0.44 5.3946e-01 5083 1 1 1 1 81 ARG HB2 1.46 . 1.79 0.28 2.3857e-01 5083 1 1 1 1 81 ARG HB3 0.57 S 1.78 0.28 1.5502e-05 5083 1 1 1 1 81 ARG HG2 0.93 . 1.58 0.27 1.6066e-02 5083 1 1 1 1 81 ARG HG3 1.11 . 1.58 0.27 8.1729e-02 5083 1 1 1 1 81 ARG HD2 0.38 M 3.13 0.23 6.0024e-33 5083 1 1 1 1 81 ARG HD3 2.63 . 3.13 0.22 2.3043e-02 5083 1 1 1 1 81 ARG HE 9.30 S 7.32 0.52 1.4027e-04 5083 1 1 1 1 81 ARG HH11 7.37 . 6.74 0.31 4.2128e-02 5083 1 1 1 1 81 ARG HH12 7.37 . 6.75 0.32 5.2684e-02 5083 1 1 1 1 81 ARG N 118.7 . 120.61 3.9 6.2432e-01 5083 1 1 1 1 81 ARG NE 90.5 . 89.8 12.83 9.5649e-01 5083 1 1 1 1 81 ARG NH1 73.2 . 74.78 11.38 8.8958e-01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5083 _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 5083 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 5083 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5083 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5083 _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_