data_AVS_bmrb_pdb_report_15841 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15841 _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 29 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15841 1 1 1 1 77 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15841 1 1 1 1 78 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15841 1 1 1 1 79 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15841 1 1 1 1 80 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15841 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 29 MET C 181.4 A 176.3 2.13 1.6649e-02 15841 1 1 1 1 29 MET CA 59.1 . 56.16 2.34 2.0897e-01 15841 1 1 1 1 29 MET CB 32.8 . 32.9 2.23 9.6423e-01 15841 1 1 1 1 29 MET CG 32.4 . 32.07 1.45 8.1997e-01 15841 1 1 1 1 29 MET CE 18.0 . 17.21 3.42 8.1732e-01 15841 1 1 1 1 29 MET H 8.42 . 8.26 0.6 7.8973e-01 15841 1 1 1 1 29 MET HA 4.37 . 4.39 0.46 9.6532e-01 15841 1 1 1 1 29 MET HB2 2.11 . 2.03 0.38 8.3326e-01 15841 1 1 1 1 29 MET HB3 2.04 . 2.01 0.36 9.3359e-01 15841 1 1 1 1 29 MET HG2 2.77 . 2.44 0.36 3.5932e-01 15841 1 1 1 1 29 MET HG3 2.53 . 2.41 0.4 7.6418e-01 15841 1 1 1 1 29 MET HE1 2.05 . 1.86 0.47 6.8602e-01 15841 1 1 1 1 29 MET HE2 2.05 . 1.86 0.47 6.8602e-01 15841 1 1 1 1 29 MET HE3 2.05 . 1.86 0.47 6.8602e-01 15841 1 1 1 1 29 MET N 119.9 . 120.1 3.88 9.5889e-01 15841 1 1 1 1 77 HIS C 180.0 A 175.19 2.14 2.4598e-02 15841 1 1 1 1 77 HIS CA 56.4 . 56.37 2.4 9.9003e-01 15841 1 1 1 1 77 HIS CB 29.9 . 29.95 2.15 9.8145e-01 15841 1 1 1 1 77 HIS CD2 119.8 . 119.84 3.3 9.9033e-01 15841 1 1 1 1 77 HIS CE1 136.1 . 136.05 3.58 9.8886e-01 15841 1 1 1 1 77 HIS H 8.10 . 8.25 0.74 8.3937e-01 15841 1 1 1 1 77 HIS HA 4.61 . 4.62 0.51 9.8436e-01 15841 1 1 1 1 77 HIS HB2 3.12 . 3.12 0.43 1.0000e+00 15841 1 1 1 1 77 HIS HB3 3.11 . 3.11 0.45 1.0000e+00 15841 1 1 1 1 77 HIS HD2 7.08 . 7.08 0.5 1.0000e+00 15841 1 1 1 1 77 HIS HE1 8.08 . 8.08 0.57 1.0000e+00 15841 1 1 1 1 77 HIS N 125.1 . 119.44 4.52 2.1049e-01 15841 1 1 1 1 78 HIS C 180.0 A 175.19 2.14 2.4598e-02 15841 1 1 1 1 78 HIS CA 56.4 . 56.37 2.4 9.9003e-01 15841 1 1 1 1 78 HIS CB 29.9 . 29.95 2.15 9.8145e-01 15841 1 1 1 1 78 HIS CD2 119.8 . 119.84 3.3 9.9033e-01 15841 1 1 1 1 78 HIS CE1 136.1 . 136.05 3.58 9.8886e-01 15841 1 1 1 1 78 HIS H 8.25 . 8.25 0.74 1.0000e+00 15841 1 1 1 1 78 HIS HA 4.62 . 4.62 0.51 1.0000e+00 15841 1 1 1 1 78 HIS HB2 3.12 . 3.12 0.43 1.0000e+00 15841 1 1 1 1 78 HIS HB3 3.11 . 3.11 0.45 1.0000e+00 15841 1 1 1 1 78 HIS HD2 7.08 . 7.08 0.5 1.0000e+00 15841 1 1 1 1 78 HIS HE1 8.08 . 8.08 0.57 1.0000e+00 15841 1 1 1 1 78 HIS N 119.4 . 119.44 4.52 9.9294e-01 15841 1 1 1 1 79 HIS C 180.0 A 175.19 2.14 2.4598e-02 15841 1 1 1 1 79 HIS CA 56.4 . 56.37 2.4 9.9003e-01 15841 1 1 1 1 79 HIS CB 29.9 . 29.95 2.15 9.8145e-01 15841 1 1 1 1 79 HIS CD2 119.8 . 119.84 3.3 9.9033e-01 15841 1 1 1 1 79 HIS CE1 136.1 . 136.05 3.58 9.8886e-01 15841 1 1 1 1 79 HIS H 8.25 . 8.25 0.74 1.0000e+00 15841 1 1 1 1 79 HIS HA 4.62 . 4.62 0.51 1.0000e+00 15841 1 1 1 1 79 HIS HB2 3.12 . 3.12 0.43 1.0000e+00 15841 1 1 1 1 79 HIS HB3 3.11 . 3.11 0.45 1.0000e+00 15841 1 1 1 1 79 HIS HD2 7.08 . 7.08 0.5 1.0000e+00 15841 1 1 1 1 79 HIS HE1 8.08 . 8.08 0.57 1.0000e+00 15841 1 1 1 1 79 HIS N 119.4 . 119.44 4.52 9.9294e-01 15841 1 1 1 1 80 HIS C 180.0 A 175.19 2.14 2.4598e-02 15841 1 1 1 1 80 HIS CA 56.4 . 56.37 2.4 9.9003e-01 15841 1 1 1 1 80 HIS CB 29.9 . 29.95 2.15 9.8145e-01 15841 1 1 1 1 80 HIS CD2 119.8 . 119.84 3.3 9.9033e-01 15841 1 1 1 1 80 HIS CE1 136.1 . 136.05 3.58 9.8886e-01 15841 1 1 1 1 80 HIS H 8.25 . 8.25 0.74 1.0000e+00 15841 1 1 1 1 80 HIS HA 4.62 . 4.62 0.51 1.0000e+00 15841 1 1 1 1 80 HIS HB2 3.12 . 3.12 0.43 1.0000e+00 15841 1 1 1 1 80 HIS HB3 3.11 . 3.11 0.45 1.0000e+00 15841 1 1 1 1 80 HIS HD2 7.08 . 7.08 0.5 1.0000e+00 15841 1 1 1 1 80 HIS HE1 8.08 . 8.08 0.57 1.0000e+00 15841 1 1 1 1 80 HIS N 119.4 . 119.44 4.52 9.9294e-01 15841 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 29 MET CYS 0.51 15841 1 1 1 1 29 MET MET 0.46 15841 1 1 1 1 77 HIS HIS 0.56 15841 1 1 1 1 77 HIS CYS 0.43 15841 1 1 1 1 78 HIS HIS 0.56 15841 1 1 1 1 78 HIS CYS 0.43 15841 1 1 1 1 79 HIS HIS 0.56 15841 1 1 1 1 79 HIS CYS 0.43 15841 1 1 1 1 80 HIS HIS 0.56 15841 1 1 1 1 80 HIS CYS 0.43 15841 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15841 _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 15841 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15841 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15841 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15841 _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_