data_AVS_bmrb_pdb_report_7218 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7218 _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 7218 1 1 1 1 43 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 7218 1 1 1 1 124 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9940 7218 1 1 1 1 124 LYS . . . . . . "HZ > HD2" 1.0000 7218 1 1 1 1 128 VAL Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB" 0.9996 7218 1 1 1 1 129 MET Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 1.0000 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 7218 1 1 1 1 43 HIS C 176.353 . 175.19 2.14 5.8681e-01 7218 1 1 1 1 43 HIS CA 57.481 . 56.37 2.4 6.4342e-01 7218 1 1 1 1 43 HIS CB 32.593 . 29.95 2.15 2.1896e-01 7218 1 1 1 1 43 HIS H 8.023 . 8.25 0.74 7.5903e-01 7218 1 1 1 1 43 HIS HA 4.395 . 4.62 0.51 6.5909e-01 7218 1 1 1 1 43 HIS HB2 3.382 . 3.12 0.43 5.4232e-01 7218 1 1 1 1 43 HIS HB3 2.657 . 3.11 0.45 3.1410e-01 7218 1 1 1 1 43 HIS N 134.257 M 119.44 4.52 1.0451e-03 7218 1 1 1 1 124 LYS C 177.168 . 176.46 2.05 7.2982e-01 7218 1 1 1 1 124 LYS CA 57.126 . 56.84 2.25 8.9885e-01 7218 1 1 1 1 124 LYS CB 32.694 . 32.83 1.88 9.4233e-01 7218 1 1 1 1 124 LYS H 8.285 . 8.22 0.64 9.1910e-01 7218 1 1 1 1 124 LYS HA 4.243 . 4.28 0.45 9.3447e-01 7218 1 1 1 1 124 LYS HB2 1.846 . 1.79 0.25 8.2276e-01 7218 1 1 1 1 124 LYS HG2 1.434 . 1.38 0.27 8.4148e-01 7218 1 1 1 1 124 LYS HD2 2.177 . 1.61 0.25 2.3329e-02 7218 1 1 1 1 124 LYS HZ 2.001 M 7.52 0.36 4.7788e-53 7218 1 1 1 1 124 LYS N 121.446 . 121.16 4.11 9.4452e-01 7218 1 1 1 1 128 VAL C 176.526 . 175.69 2.03 6.8047e-01 7218 1 1 1 1 128 VAL CA 63.024 . 62.48 3.04 8.5798e-01 7218 1 1 1 1 128 VAL CB 32.638 . 32.66 1.91 9.9081e-01 7218 1 1 1 1 128 VAL H 8.097 . 8.29 0.71 7.8575e-01 7218 1 1 1 1 128 VAL HA 4.072 . 4.16 0.57 8.7731e-01 7218 1 1 1 1 128 VAL HB 4.265 M 1.99 0.33 5.4268e-12 7218 1 1 1 1 128 VAL HG1 0.950 . 0.84 0.27 6.8371e-01 7218 1 1 1 1 128 VAL N 120.739 . 121.02 4.96 9.5482e-01 7218 1 1 1 1 129 MET C 176.352 . 176.3 2.13 9.8052e-01 7218 1 1 1 1 129 MET CA 55.989 . 56.16 2.34 9.4175e-01 7218 1 1 1 1 129 MET CB 32.796 . 32.9 2.23 9.6280e-01 7218 1 1 1 1 129 MET H 8.390 . 8.26 0.6 8.2847e-01 7218 1 1 1 1 129 MET HA 313.565 M 4.39 0.46 0.0000e+00 7218 1 1 1 1 129 MET HB2 2.062 . 2.03 0.38 9.3289e-01 7218 1 1 1 1 129 MET HG2 2.583 . 2.44 0.36 6.9120e-01 7218 1 1 1 1 129 MET N 123.278 . 120.1 3.88 4.1275e-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 7218 1 1 1 1 43 HIS CYS 0.17 7218 1 1 1 1 43 HIS LYS 0.17 7218 1 1 1 1 43 HIS MET 0.15 7218 1 1 1 1 43 HIS GLN 0.09 7218 1 1 1 1 43 HIS ARG 0.09 7218 1 1 1 1 43 HIS TRP 0.09 7218 1 1 1 1 43 HIS HIS 0.07 7218 1 1 1 1 43 HIS GLU 0.07 7218 1 1 1 1 43 HIS VAL 0.04 7218 1 1 1 1 124 LYS LYS 0.17 7218 1 1 1 1 124 LYS CYS 0.17 7218 1 1 1 1 124 LYS MET 0.16 7218 1 1 1 1 124 LYS GLN 0.11 7218 1 1 1 1 124 LYS ARG 0.09 7218 1 1 1 1 124 LYS TRP 0.08 7218 1 1 1 1 124 LYS HIS 0.07 7218 1 1 1 1 124 LYS GLU 0.06 7218 1 1 1 1 124 LYS VAL 0.03 7218 1 1 1 1 128 VAL VAL 0.42 7218 1 1 1 1 128 VAL PRO 0.36 7218 1 1 1 1 128 VAL CYS 0.1 7218 1 1 1 1 128 VAL ILE 0.03 7218 1 1 1 1 128 VAL TRP 0.03 7218 1 1 1 1 129 MET MET 0.19 7218 1 1 1 1 129 MET LYS 0.18 7218 1 1 1 1 129 MET CYS 0.17 7218 1 1 1 1 129 MET GLN 0.13 7218 1 1 1 1 129 MET ARG 0.08 7218 1 1 1 1 129 MET HIS 0.07 7218 1 1 1 1 129 MET TRP 0.07 7218 1 1 1 1 129 MET GLU 0.05 7218 1 1 1 1 129 MET VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7218 _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 7218 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 7218 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7218 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7218 _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_