data_AVS_bmrb_pdb_report_17701 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17701 _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 1 126 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17701 1 1 1 1 142 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17701 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 1 126 HIS C 174.089 . 175.25 1.97 5.5563e-01 17701 1 1 1 1 126 HIS CA 54.027 . 56.52 2.31 2.8049e-01 17701 1 1 1 1 126 HIS CB 32.358 . 30.24 2.07 3.0622e-01 17701 1 1 1 1 126 HIS CD2 131.348 . 120.49 3.42 1.4991e-03 17701 1 1 1 1 126 HIS CE1 137.918 . 137.71 2.12 9.2184e-01 17701 1 1 1 1 126 HIS H 8.879 . 8.24 0.68 3.4737e-01 17701 1 1 1 1 126 HIS HA 5.757 . 4.61 0.43 7.6431e-03 17701 1 1 1 1 126 HIS HB2 4.042 . 3.1 0.36 8.8793e-03 17701 1 1 1 1 126 HIS HB3 3.272 . 3.04 0.38 5.4151e-01 17701 1 1 1 1 126 HIS HD1 13.165 . 8.68 2.62 8.6928e-02 17701 1 1 1 1 126 HIS HD2 6.200 . 7 0.43 6.2820e-02 17701 1 1 1 1 126 HIS HE1 7.734 . 7.95 0.48 6.5271e-01 17701 1 1 1 1 126 HIS N 123.924 . 119.69 4 2.8983e-01 17701 1 1 1 1 126 HIS ND1 167.954 . 195.02 18.51 1.4368e-01 17701 1 1 1 1 126 HIS NE2 248.883 A 182.41 14.4 3.9087e-06 17701 1 1 1 1 142 CYS C 173.029 . 174.95 2.07 3.5340e-01 17701 1 1 1 1 142 CYS CA 59.555 . 58.3 3.33 7.0626e-01 17701 1 1 1 1 142 CYS CB 25.969 . 32.49 6.01 2.7791e-01 17701 1 1 1 1 142 CYS H 12.395 A 8.39 0.67 2.2643e-09 17701 1 1 1 1 142 CYS HA 4.681 . 4.66 0.55 9.6954e-01 17701 1 1 1 1 142 CYS HB2 3.085 . 2.96 0.44 7.7634e-01 17701 1 1 1 1 142 CYS HB3 3.207 . 2.89 0.46 4.9074e-01 17701 1 1 1 1 142 CYS N 127.921 . 120.17 4.64 9.4826e-02 17701 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 1 126 HIS CYS 0.85 17701 1 1 1 1 126 HIS TRP 0.1 17701 1 1 1 1 126 HIS HIS 0.02 17701 1 1 1 1 142 CYS CYS 0.26 17701 1 1 1 1 142 CYS ILE 0.21 17701 1 1 1 1 142 CYS LYS 0.15 17701 1 1 1 1 142 CYS ARG 0.14 17701 1 1 1 1 142 CYS LEU 0.06 17701 1 1 1 1 142 CYS TRP 0.05 17701 1 1 1 1 142 CYS GLN 0.03 17701 1 1 1 1 142 CYS HIS 0.02 17701 1 1 1 1 142 CYS GLU 0.01 17701 1 1 1 1 142 CYS PRO 0.01 17701 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17701 _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 17701 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17701 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17701 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17701 _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_