data_AVS_bmrb_pdb_report_4817 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4817 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 17 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4817 1 1 1 1 42 VAL Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HB" 0.9995 4817 1 1 1 1 42 VAL . . . . . . "HA > HB" 0.9996 4817 1 1 1 1 66 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4817 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 17 CYS CA 68.20 A 58.3 3.33 2.9493e-03 4817 1 1 1 1 17 CYS CB 34.00 . 32.49 6.01 8.0162e-01 4817 1 1 1 1 17 CYS H 8.30 . 8.39 0.67 8.9314e-01 4817 1 1 1 1 17 CYS HA 4.60 . 4.66 0.55 9.1313e-01 4817 1 1 1 1 17 CYS HB2 3.05 . 2.96 0.44 8.3793e-01 4817 1 1 1 1 17 CYS HB3 3.05 . 2.89 0.46 7.2797e-01 4817 1 1 1 1 17 CYS N 120.09 . 120.17 4.64 9.8624e-01 4817 1 1 1 1 42 VAL CA 65.40 . 62.49 2.86 3.0892e-01 4817 1 1 1 1 42 VAL CG1 23.00 . 21.49 1.36 2.6687e-01 4817 1 1 1 1 42 VAL CG2 20.00 . 21.26 1.56 4.1927e-01 4817 1 1 1 1 42 VAL H 9.29 . 8.29 0.67 1.3556e-01 4817 1 1 1 1 42 VAL HA 3.85 . 4.19 0.58 5.5774e-01 4817 1 1 1 1 42 VAL HB 31.75 A 1.98 0.32 0.0000e+00 4817 1 1 1 1 42 VAL N 122.97 . 121.14 4.54 6.8689e-01 4817 1 1 1 1 66 VAL CA 65.40 . 62.49 2.86 3.0892e-01 4817 1 1 1 1 66 VAL CB 30.80 . 32.73 1.79 2.8094e-01 4817 1 1 1 1 66 VAL CG1 21.30 . 21.49 1.36 8.8889e-01 4817 1 1 1 1 66 VAL CG2 21.30 . 21.26 1.56 9.7954e-01 4817 1 1 1 1 66 VAL H 8.96 . 8.29 0.67 3.1731e-01 4817 1 1 1 1 66 VAL HA 4.45 . 4.19 0.58 6.5395e-01 4817 1 1 1 1 66 VAL HB 3.60 A 1.98 0.32 4.1379e-07 4817 1 1 1 1 66 VAL HG11 0.90 . 0.83 0.26 7.8775e-01 4817 1 1 1 1 66 VAL HG12 0.90 . 0.83 0.26 7.8775e-01 4817 1 1 1 1 66 VAL HG13 0.90 . 0.83 0.26 7.8775e-01 4817 1 1 1 1 66 VAL HG21 0.75 . 0.8 0.28 8.5827e-01 4817 1 1 1 1 66 VAL HG22 0.75 . 0.8 0.28 8.5827e-01 4817 1 1 1 1 66 VAL HG23 0.75 . 0.8 0.28 8.5827e-01 4817 1 1 1 1 66 VAL N 125.21 . 121.14 4.54 3.7000e-01 4817 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 17 CYS VAL 0.86 4817 1 1 1 1 17 CYS CYS 0.09 4817 1 1 1 1 17 CYS ILE 0.02 4817 1 1 1 1 42 VAL VAL 0.92 4817 1 1 1 1 42 VAL CYS 0.06 4817 1 1 1 1 66 VAL VAL 0.87 4817 1 1 1 1 66 VAL CYS 0.12 4817 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4817 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 4817 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4817 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4817 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4817 _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_