data_AVS_bmrb_pdb_report_6340 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6340 _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 6340 1 1 1 1 79 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9940 6340 1 1 1 1 79 LYS . . . . . . "HE2 > HB2" 0.9970 6340 1 1 1 1 79 LYS . . . . . . "HE2 > HB3" 0.9957 6340 1 1 1 1 79 LYS . . . . . . "HE3 > HB3" 0.9974 6340 1 1 1 1 79 LYS . . . . . . "HE2 > HG2" 0.9988 6340 1 1 1 1 79 LYS . . . . . . "HE2 > HG3" 0.9987 6340 1 1 1 1 79 LYS . . . . . . "HE2 > HD2" 0.9981 6340 1 1 1 1 79 LYS . . . . . . "HE2 > HD3" 0.9989 6340 1 1 1 1 101 VAL 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 6340 1 1 1 1 79 LYS C 176.579 . 176.46 2.05 9.5371e-01 6340 1 1 1 1 79 LYS CA 57.022 . 56.84 2.25 9.3553e-01 6340 1 1 1 1 79 LYS CB 34.972 . 32.83 1.88 2.5455e-01 6340 1 1 1 1 79 LYS CG 26.343 . 24.91 1.31 2.7400e-01 6340 1 1 1 1 79 LYS CD 31.218 . 28.78 1.39 7.9438e-02 6340 1 1 1 1 79 LYS CE 40.941 . 41.78 0.98 3.9193e-01 6340 1 1 1 1 79 LYS H 7.934 . 8.22 0.64 6.5497e-01 6340 1 1 1 1 79 LYS HA 4.500 . 4.28 0.45 6.2492e-01 6340 1 1 1 1 79 LYS HB2 1.200 . 1.79 0.25 1.8275e-02 6340 1 1 1 1 79 LYS HB3 2.350 . 1.78 0.26 2.8357e-02 6340 1 1 1 1 79 LYS HG2 0.623 . 1.38 0.27 5.0519e-03 6340 1 1 1 1 79 LYS HG3 0.882 . 1.37 0.29 9.2422e-02 6340 1 1 1 1 79 LYS HD2 1.677 . 1.61 0.25 7.8870e-01 6340 1 1 1 1 79 LYS HD3 1.325 . 1.61 0.25 2.5429e-01 6340 1 1 1 1 79 LYS HE2 0.312 M 2.93 0.2 3.7561e-39 6340 1 1 1 1 79 LYS HE3 1.778 S 2.93 0.2 8.4114e-09 6340 1 1 1 1 79 LYS HZ 2.591 M 7.52 0.36 1.1387e-42 6340 1 1 1 1 79 LYS N 124.914 . 121.16 4.11 3.6104e-01 6340 1 1 1 1 101 VAL C 175.396 . 175.69 2.03 8.8485e-01 6340 1 1 1 1 101 VAL CA 63.353 . 62.48 3.04 7.7398e-01 6340 1 1 1 1 101 VAL CB 32.833 . 32.66 1.91 9.2783e-01 6340 1 1 1 1 101 VAL CG1 19.474 . 21.38 1.53 2.1286e-01 6340 1 1 1 1 101 VAL CG2 21.481 . 21.31 1.76 9.2260e-01 6340 1 1 1 1 101 VAL H 8.041 . 8.29 0.71 7.2581e-01 6340 1 1 1 1 101 VAL HA 3.209 . 4.16 0.57 9.5232e-02 6340 1 1 1 1 101 VAL HB 0.730 S 1.99 0.33 1.3444e-04 6340 1 1 1 1 101 VAL HG1 -1.192 M 0.84 0.27 5.2348e-14 6340 1 1 1 1 101 VAL HG2 0.115 . 0.83 0.29 1.3682e-02 6340 1 1 1 1 101 VAL N 121.007 . 121.02 4.96 9.9791e-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 6340 1 1 1 1 79 LYS CYS 0.57 6340 1 1 1 1 79 LYS ARG 0.21 6340 1 1 1 1 79 LYS LYS 0.16 6340 1 1 1 1 79 LYS MET 0.04 6340 1 1 1 1 101 VAL VAL 0.78 6340 1 1 1 1 101 VAL CYS 0.21 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6340 _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 6340 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 6340 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6340 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6340 _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_