data_AVS_bmrb_pdb_report_16979 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16979 _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 30 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16979 1 1 1 1 41 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16979 1 1 1 1 63 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16979 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 30 VAL C 181.754 A 175.69 2.03 2.8155e-03 16979 1 1 1 1 30 VAL CA 66.550 . 62.48 3.04 1.8063e-01 16979 1 1 1 1 30 VAL CB 31.590 . 32.66 1.91 5.7534e-01 16979 1 1 1 1 30 VAL CG1 20.980 . 21.38 1.53 7.9375e-01 16979 1 1 1 1 30 VAL CG2 23.230 . 21.31 1.76 2.7531e-01 16979 1 1 1 1 30 VAL H 8.595 . 8.29 0.71 6.6750e-01 16979 1 1 1 1 30 VAL HA 4.057 . 4.16 0.57 8.5660e-01 16979 1 1 1 1 30 VAL HB 2.129 . 1.99 0.33 6.7360e-01 16979 1 1 1 1 30 VAL HG11 0.965 . 0.84 0.27 6.4339e-01 16979 1 1 1 1 30 VAL HG12 0.965 . 0.84 0.27 6.4339e-01 16979 1 1 1 1 30 VAL HG13 0.965 . 0.84 0.27 6.4339e-01 16979 1 1 1 1 30 VAL HG21 1.159 . 0.83 0.29 2.5659e-01 16979 1 1 1 1 30 VAL HG22 1.159 . 0.83 0.29 2.5659e-01 16979 1 1 1 1 30 VAL HG23 1.159 . 0.83 0.29 2.5659e-01 16979 1 1 1 1 30 VAL N 119.498 . 121.02 4.96 7.5895e-01 16979 1 1 1 1 41 GLN C 174.962 . 176.39 1.96 4.6626e-01 16979 1 1 1 1 41 GLN CA 53.940 . 56.62 2.19 2.2105e-01 16979 1 1 1 1 41 GLN CB 30.210 . 29.1 1.97 5.7313e-01 16979 1 1 1 1 41 GLN CG 32.750 . 33.72 1.1 3.7788e-01 16979 1 1 1 1 41 GLN H 8.399 . 8.22 0.62 7.7280e-01 16979 1 1 1 1 41 GLN HA 5.127 . 4.28 0.44 5.4229e-02 16979 1 1 1 1 41 GLN HB2 2.067 . 2.05 0.28 9.5159e-01 16979 1 1 1 1 41 GLN HB3 1.877 . 2.04 0.29 5.7407e-01 16979 1 1 1 1 41 GLN HG2 2.438 . 2.32 0.29 6.8408e-01 16979 1 1 1 1 41 GLN HG3 2.225 . 2.32 0.29 7.4322e-01 16979 1 1 1 1 41 GLN HE21 9.179 A 7.17 0.46 1.2574e-05 16979 1 1 1 1 41 GLN HE22 6.754 . 7.07 0.49 5.1899e-01 16979 1 1 1 1 41 GLN N 117.930 . 119.92 4.01 6.1971e-01 16979 1 1 1 1 41 GLN NE2 111.600 . 111.81 2.2 9.2395e-01 16979 1 1 1 1 63 HIS C 173.563 . 175.19 2.14 4.4709e-01 16979 1 1 1 1 63 HIS CA 53.370 . 56.37 2.4 2.1130e-01 16979 1 1 1 1 63 HIS CB 34.570 . 29.95 2.15 3.1647e-02 16979 1 1 1 1 63 HIS CD2 112.562 A 119.84 3.3 2.7422e-02 16979 1 1 1 1 63 HIS CE1 138.934 . 136.05 3.58 4.2048e-01 16979 1 1 1 1 63 HIS H 8.964 . 8.25 0.74 3.3461e-01 16979 1 1 1 1 63 HIS HA 5.367 . 4.62 0.51 1.4300e-01 16979 1 1 1 1 63 HIS HB2 2.824 . 3.12 0.43 4.9122e-01 16979 1 1 1 1 63 HIS HB3 2.690 . 3.11 0.45 3.5065e-01 16979 1 1 1 1 63 HIS HD2 6.221 . 7.08 0.5 8.5797e-02 16979 1 1 1 1 63 HIS HE1 7.299 . 8.08 0.57 1.7063e-01 16979 1 1 1 1 63 HIS N 127.298 . 119.44 4.52 8.2124e-02 16979 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 30 VAL VAL 0.95 16979 1 1 1 1 30 VAL CYS 0.04 16979 1 1 1 1 41 GLN CYS 0.27 16979 1 1 1 1 41 GLN MET 0.22 16979 1 1 1 1 41 GLN GLN 0.21 16979 1 1 1 1 41 GLN LYS 0.2 16979 1 1 1 1 41 GLN ARG 0.05 16979 1 1 1 1 41 GLN GLU 0.03 16979 1 1 1 1 63 HIS CYS 0.96 16979 1 1 1 1 63 HIS HIS 0.03 16979 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16979 _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.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 16979 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16979 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16979 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16979 _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_