data_AVS_bmrb_pdb_report_5233 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5233 _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 5233 1 1 1 1 63 ILE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5233 1 1 1 1 67 THR Anomalous Consistent Consistent Consistent Anomalous 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 5233 1 1 1 1 63 ILE C 175.56 . 175.82 1.95 8.9393e-01 5233 1 1 1 1 63 ILE CA 67.13 . 61.59 2.78 4.6283e-02 5233 1 1 1 1 63 ILE CB 37.58 . 38.58 2.09 6.3232e-01 5233 1 1 1 1 63 ILE CG2 25.74 M 17.36 1.6 1.6277e-07 5233 1 1 1 1 63 ILE CD1 18.92 . 13.41 1.91 3.9164e-03 5233 1 1 1 1 63 ILE H 8.12 . 8.26 0.71 8.4368e-01 5233 1 1 1 1 63 ILE HA 3.72 . 4.2 0.56 3.9137e-01 5233 1 1 1 1 63 ILE HB 1.81 . 1.8 0.31 9.7427e-01 5233 1 1 1 1 63 ILE HG2 1.42 . 0.8 0.29 3.2522e-02 5233 1 1 1 1 63 ILE HD1 0.94 . 0.7 0.3 4.2371e-01 5233 1 1 1 1 63 ILE N 111.78 . 121.6 4.72 3.7479e-02 5233 1 1 1 1 67 THR C 173.71 . 174.6 1.8 6.2099e-01 5233 1 1 1 1 67 THR CA 70.01 M 62.15 2.72 3.8560e-03 5233 1 1 1 1 67 THR CB 69.05 . 69.64 1.7 7.2855e-01 5233 1 1 1 1 67 THR CG2 20.80 . 21.44 1.39 6.4521e-01 5233 1 1 1 1 67 THR H 7.89 . 8.27 0.62 5.3994e-01 5233 1 1 1 1 67 THR HA 3.52 . 4.48 0.5 5.4858e-02 5233 1 1 1 1 67 THR HB 4.32 . 4.17 0.37 6.8518e-01 5233 1 1 1 1 67 THR HG2 1.18 . 1.16 0.28 9.4306e-01 5233 1 1 1 1 67 THR N 117.69 . 115.7 5.05 6.9354e-01 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score 5233 1 1 1 1 63 ILE VAL 0.99 5233 1 1 1 1 67 THR THR 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5233 _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 5233 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 5233 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5233 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5233 _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_