data_AVS_bmrb_pdb_report_4193 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4193 _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 4193 1 1 1 1 53 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4193 1 1 1 1 172 HIS Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 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 4193 1 1 1 1 53 MET C 181.5 M 176.3 2.13 1.4634e-02 4193 1 1 1 1 53 MET CA 59.5 . 56.16 2.34 1.5348e-01 4193 1 1 1 1 53 MET CB 34.4 . 32.9 2.23 5.0117e-01 4193 1 1 1 1 53 MET CG 31.3 . 32.07 1.45 5.9539e-01 4193 1 1 1 1 53 MET H 8.26 . 8.26 0.6 1.0000e+00 4193 1 1 1 1 53 MET HA 4.20 . 4.39 0.46 6.7957e-01 4193 1 1 1 1 53 MET HB2 2.17 . 2.03 0.38 7.1256e-01 4193 1 1 1 1 53 MET HB3 2.07 . 2.01 0.36 8.6763e-01 4193 1 1 1 1 53 MET HG2 2.78 . 2.44 0.36 3.4494e-01 4193 1 1 1 1 53 MET HG3 2.64 . 2.41 0.4 5.6529e-01 4193 1 1 1 1 53 MET N 118.0 . 120.1 3.88 5.8834e-01 4193 1 1 1 1 172 HIS C 176.2 . 175.19 2.14 6.3695e-01 4193 1 1 1 1 172 HIS CA 60.2 . 56.37 2.4 1.1053e-01 4193 1 1 1 1 172 HIS CB 33.7 . 29.95 2.15 8.1127e-02 4193 1 1 1 1 172 HIS H 8.52 . 8.25 0.74 7.1521e-01 4193 1 1 1 1 172 HIS HA 4.08 . 4.62 0.51 2.8968e-01 4193 1 1 1 1 172 HIS HB2 3.33 . 3.12 0.43 6.2529e-01 4193 1 1 1 1 172 HIS HB3 3.19 . 3.11 0.45 8.5890e-01 4193 1 1 1 1 172 HIS HD1 6.13 M 10.14 3.5 2.5191e-01 4193 1 1 1 1 172 HIS HD2 7.39 . 7.08 0.5 5.3526e-01 4193 1 1 1 1 172 HIS N 119.0 . 119.44 4.52 9.2245e-01 4193 1 1 1 1 172 HIS ND1 111.1 S 190.74 22.84 4.8872e-04 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 4193 1 1 1 1 53 MET CYS 0.36 4193 1 1 1 1 53 MET GLU 0.2 4193 1 1 1 1 53 MET MET 0.18 4193 1 1 1 1 53 MET GLN 0.14 4193 1 1 1 1 53 MET LYS 0.06 4193 1 1 1 1 53 MET ILE 0.03 4193 1 1 1 1 172 HIS CYS 0.27 4193 1 1 1 1 172 HIS VAL 0.24 4193 1 1 1 1 172 HIS LYS 0.11 4193 1 1 1 1 172 HIS GLN 0.1 4193 1 1 1 1 172 HIS MET 0.08 4193 1 1 1 1 172 HIS GLU 0.05 4193 1 1 1 1 172 HIS ARG 0.03 4193 1 1 1 1 172 HIS PRO 0.03 4193 1 1 1 1 172 HIS HIS 0.02 4193 1 1 1 1 172 HIS ILE 0.02 4193 1 1 1 1 172 HIS TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4193 _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 4193 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 4193 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4193 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4193 _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_