data_AVS_bmrb_pdb_report_4938 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4938 _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 4938 1 1 1 1 65 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4938 1 1 1 1 123 CYS Anomalous Consistent Consistent Anomalous Consistent 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 4938 1 1 1 1 65 ILE C 175.4 . 175.82 1.95 8.2947e-01 4938 1 1 1 1 65 ILE CA 60.4 . 61.59 2.78 6.6861e-01 4938 1 1 1 1 65 ILE CB 44.9 M 38.58 2.09 2.4952e-03 4938 1 1 1 1 65 ILE CG1 29.2 . 27.65 2.32 5.0407e-01 4938 1 1 1 1 65 ILE CG2 17.2 . 17.36 1.6 9.2034e-01 4938 1 1 1 1 65 ILE CD1 16.8 . 13.41 1.91 7.5920e-02 4938 1 1 1 1 65 ILE H 8.57 . 8.26 0.71 6.6239e-01 4938 1 1 1 1 65 ILE HA 4.86 . 4.2 0.56 2.3857e-01 4938 1 1 1 1 65 ILE HB 1.35 . 1.8 0.31 1.4661e-01 4938 1 1 1 1 65 ILE HG2 0.83 . 0.8 0.29 9.1761e-01 4938 1 1 1 1 65 ILE HG12 1.66 . 1.3 0.4 3.6812e-01 4938 1 1 1 1 65 ILE HG13 1.23 . 1.24 0.4 9.8006e-01 4938 1 1 1 1 65 ILE HD1 1.1 . 0.7 0.3 1.8242e-01 4938 1 1 1 1 65 ILE N 121 . 121.6 4.72 8.9885e-01 4938 1 1 1 1 123 CYS C 175.3 . 174.78 1.99 7.9386e-01 4938 1 1 1 1 123 CYS CA 51.1 . 57.43 3.41 6.3410e-02 4938 1 1 1 1 123 CYS CB 38 . 34.15 6.77 5.6957e-01 4938 1 1 1 1 123 CYS H 4.73 M 8.42 0.66 2.2588e-08 4938 1 1 1 1 123 CYS HA 4.67 . 4.73 0.57 9.1617e-01 4938 1 1 1 1 123 CYS HB2 1.7 . 2.95 0.43 3.6494e-03 4938 1 1 1 1 123 CYS HB3 0.0 S 2.98 0.45 3.5384e-11 4938 1 1 1 1 123 CYS N 117.6 . 119.95 4.79 6.2371e-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 4938 1 1 1 1 65 ILE GLY 0.58 4938 1 1 1 1 65 ILE CYS 0.39 4938 1 1 1 1 65 ILE ILE 0.01 4938 1 1 1 1 123 CYS ASN 0.6 4938 1 1 1 1 123 CYS CYS 0.2 4938 1 1 1 1 123 CYS ASP 0.09 4938 1 1 1 1 123 CYS TYR 0.03 4938 1 1 1 1 123 CYS PHE 0.02 4938 1 1 1 1 123 CYS LEU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4938 _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 4938 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 4938 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4938 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4938 _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_