data_AVS_bmrb_pdb_report_17477 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17477 _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 56 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17477 1 1 1 1 128 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17477 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 56 THR C 169.682 . 174.54 1.76 5.7761e-03 17477 1 1 1 1 56 THR CA 56.498 . 62.22 2.59 2.7156e-02 17477 1 1 1 1 56 THR CB 69.624 . 69.73 1.63 9.4815e-01 17477 1 1 1 1 56 THR CG2 18.371 . 21.55 1.11 4.1838e-03 17477 1 1 1 1 56 THR H 7.493 . 8.24 0.62 2.2827e-01 17477 1 1 1 1 56 THR HA 4.751 . 4.46 0.48 5.4435e-01 17477 1 1 1 1 56 THR HB 3.240 . 4.17 0.33 4.8296e-03 17477 1 1 1 1 56 THR HG1 0.289 A 4.92 1.58 3.3786e-03 17477 1 1 1 1 56 THR HG21 0.292 S 1.14 0.23 2.2695e-04 17477 1 1 1 1 56 THR HG22 0.292 S 1.14 0.23 2.2695e-04 17477 1 1 1 1 56 THR HG23 0.292 S 1.14 0.23 2.2695e-04 17477 1 1 1 1 56 THR N 124.938 . 115.42 4.75 4.5093e-02 17477 1 1 1 1 128 HIS C 173.986 . 175.25 1.97 5.2112e-01 17477 1 1 1 1 128 HIS CA 52.123 . 56.52 2.31 5.6980e-02 17477 1 1 1 1 128 HIS CB 29.622 . 30.24 2.07 7.6528e-01 17477 1 1 1 1 128 HIS H 9.011 . 8.24 0.68 2.5687e-01 17477 1 1 1 1 128 HIS HA 4.528 . 4.61 0.43 8.4876e-01 17477 1 1 1 1 128 HIS HB2 3.003 . 3.1 0.36 7.8759e-01 17477 1 1 1 1 128 HIS HB3 2.645 . 3.04 0.38 2.9858e-01 17477 1 1 1 1 128 HIS HD1 6.658 . 8.68 2.62 4.4026e-01 17477 1 1 1 1 128 HIS HD2 6.671 . 7 0.43 4.4420e-01 17477 1 1 1 1 128 HIS N 123.065 . 119.69 4 3.9881e-01 17477 1 1 1 1 128 HIS ND1 122.900 A 195.02 18.51 9.7685e-05 17477 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 56 THR ALA 0.78 17477 1 1 1 1 56 THR CYS 0.19 17477 1 1 1 1 56 THR THR 0.01 17477 1 1 1 1 128 HIS CYS 0.18 17477 1 1 1 1 128 HIS HIS 0.18 17477 1 1 1 1 128 HIS GLN 0.12 17477 1 1 1 1 128 HIS ARG 0.12 17477 1 1 1 1 128 HIS TRP 0.11 17477 1 1 1 1 128 HIS LYS 0.08 17477 1 1 1 1 128 HIS MET 0.07 17477 1 1 1 1 128 HIS GLU 0.05 17477 1 1 1 1 128 HIS PRO 0.03 17477 1 1 1 1 128 HIS LEU 0.01 17477 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17477 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 17477 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17477 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17477 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17477 _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_