data_AVS_bmrb_pdb_report_16401 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16401 _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 63 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16401 1 1 1 1 81 CYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16401 1 1 1 1 124 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16401 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 16401 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 63 HIS C 177.955 . 175.19 2.14 1.9634e-01 16401 1 1 1 1 63 HIS CA 60.357 . 56.37 2.4 9.6663e-02 16401 1 1 1 1 63 HIS CB 33.103 . 29.95 2.15 1.4251e-01 16401 1 1 1 1 63 HIS H 8.891 . 8.25 0.74 3.8637e-01 16401 1 1 1 1 63 HIS HE2 11.239 . 10.43 3.11 7.9476e-01 16401 1 1 1 1 63 HIS N 120.754 . 119.44 4.52 7.7127e-01 16401 1 1 1 1 63 HIS NE2 118.520 A 179.81 13.86 9.7756e-06 16401 1 1 1 1 81 CYS C 173.649 . 174.78 1.99 5.6980e-01 16401 1 1 1 1 81 CYS CA 61.069 . 57.43 3.41 2.8590e-01 16401 1 1 1 1 81 CYS CB 25.506 . 34.15 6.77 2.0167e-01 16401 1 1 1 1 81 CYS H 8.974 . 8.42 0.66 4.0125e-01 16401 1 1 1 1 81 CYS N 103.497 A 119.95 4.79 5.9285e-04 16401 1 1 1 1 124 ASP C 178.007 . 176.41 1.77 3.6692e-01 16401 1 1 1 1 124 ASP CA 52.311 . 54.52 2.1 2.9284e-01 16401 1 1 1 1 124 ASP CB 43.474 . 40.7 1.67 9.6698e-02 16401 1 1 1 1 124 ASP H 12.348 A 8.33 0.57 1.8005e-12 16401 1 1 1 1 124 ASP N 128.264 . 120.73 4.2 7.2844e-02 16401 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 63 HIS VAL 0.26 16401 1 1 1 1 63 HIS CYS 0.23 16401 1 1 1 1 63 HIS LYS 0.09 16401 1 1 1 1 63 HIS TRP 0.08 16401 1 1 1 1 63 HIS MET 0.06 16401 1 1 1 1 63 HIS GLN 0.06 16401 1 1 1 1 63 HIS ARG 0.04 16401 1 1 1 1 63 HIS PRO 0.04 16401 1 1 1 1 63 HIS GLU 0.03 16401 1 1 1 1 63 HIS HIS 0.02 16401 1 1 1 1 63 HIS ILE 0.01 16401 1 1 1 1 81 CYS ILE 0.41 16401 1 1 1 1 81 CYS CYS 0.16 16401 1 1 1 1 81 CYS LYS 0.1 16401 1 1 1 1 81 CYS PRO 0.09 16401 1 1 1 1 81 CYS ARG 0.08 16401 1 1 1 1 81 CYS VAL 0.03 16401 1 1 1 1 81 CYS TRP 0.03 16401 1 1 1 1 81 CYS LEU 0.02 16401 1 1 1 1 81 CYS GLN 0.01 16401 1 1 1 1 81 CYS HIS 0.01 16401 1 1 1 1 124 ASP LEU 0.27 16401 1 1 1 1 124 ASP GLY 0.19 16401 1 1 1 1 124 ASP ARG 0.15 16401 1 1 1 1 124 ASP ASP 0.14 16401 1 1 1 1 124 ASP CYS 0.13 16401 1 1 1 1 124 ASP LYS 0.03 16401 1 1 1 1 124 ASP ASN 0.02 16401 1 1 1 1 124 ASP PHE 0.02 16401 1 1 1 1 124 ASP TYR 0.01 16401 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16401 _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 16401 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16401 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16401 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16401 _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_