data_AVS_bmrb_pdb_report_7297 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7297 _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 21 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7297 1 1 1 1 23 GLU Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 7297 1 1 1 1 24 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7297 1 1 1 1 38 ARG Anomalous Suspicious Consistent Suspicious Suspicious Anomalous . . 7297 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 7297 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 21 CYS C 175.098 . 174.95 2.07 9.4300e-01 7297 1 1 1 1 21 CYS CA 58.190 . 58.3 3.33 9.7365e-01 7297 1 1 1 1 21 CYS CB 26.887 . 32.49 6.01 3.5119e-01 7297 1 1 1 1 21 CYS H 3.723 A 8.39 0.67 3.2684e-12 7297 1 1 1 1 21 CYS HA 3.476 . 4.66 0.55 3.1340e-02 7297 1 1 1 1 21 CYS HB2 1.870 . 2.96 0.44 1.3239e-02 7297 1 1 1 1 21 CYS HB3 2.238 . 2.89 0.46 1.5637e-01 7297 1 1 1 1 21 CYS N 115.989 . 120.17 4.64 3.6755e-01 7297 1 1 1 1 23 GLU CA 59.990 . 57.32 2.09 2.0142e-01 7297 1 1 1 1 23 GLU CB 27.285 . 30.01 1.72 1.1312e-01 7297 1 1 1 1 23 GLU CG 37.350 . 36.11 1.19 2.9740e-01 7297 1 1 1 1 23 GLU HA 3.888 . 4.25 0.41 3.7728e-01 7297 1 1 1 1 23 GLU HB2 0.219 A 2.02 0.21 9.8067e-18 7297 1 1 1 1 23 GLU HB3 1.079 S 1.99 0.23 7.4677e-05 7297 1 1 1 1 23 GLU HG2 2.099 . 2.27 0.21 4.1548e-01 7297 1 1 1 1 23 GLU HG3 2.099 . 2.25 0.22 4.9248e-01 7297 1 1 1 1 24 CYS C 179.897 . 174.95 2.07 1.6855e-02 7297 1 1 1 1 24 CYS CA 67.980 A 58.3 3.33 3.6502e-03 7297 1 1 1 1 24 CYS CB 30.546 . 32.49 6.01 7.4635e-01 7297 1 1 1 1 24 CYS H 8.648 . 8.39 0.67 7.0018e-01 7297 1 1 1 1 24 CYS HA 4.116 . 4.66 0.55 3.2262e-01 7297 1 1 1 1 24 CYS HB2 2.945 . 2.96 0.44 9.7280e-01 7297 1 1 1 1 24 CYS HB3 3.985 . 2.89 0.46 1.7292e-02 7297 1 1 1 1 24 CYS N 124.805 . 120.17 4.64 3.1783e-01 7297 1 1 1 1 38 ARG C 173.594 . 176.41 2.03 1.6538e-01 7297 1 1 1 1 38 ARG CA 53.603 . 56.77 2.31 1.7038e-01 7297 1 1 1 1 38 ARG CB 26.580 . 30.7 1.83 2.4362e-02 7297 1 1 1 1 38 ARG CD 38.283 S 43.16 0.88 2.9896e-08 7297 1 1 1 1 38 ARG H 8.705 . 8.24 0.61 4.4588e-01 7297 1 1 1 1 38 ARG HA 4.624 . 4.3 0.46 4.8122e-01 7297 1 1 1 1 38 ARG HB2 1.719 . 1.79 0.27 7.9258e-01 7297 1 1 1 1 38 ARG HB3 2.654 . 1.76 0.28 1.4087e-03 7297 1 1 1 1 38 ARG HD2 2.898 . 3.12 0.24 3.5497e-01 7297 1 1 1 1 38 ARG HD3 4.120 S 3.1 0.26 8.7425e-05 7297 1 1 1 1 38 ARG HE 6.814 . 7.4 0.63 3.5229e-01 7297 1 1 1 1 38 ARG N 127.340 . 120.8 3.68 7.5540e-02 7297 1 1 1 1 38 ARG NE 109.020 A 84.63 1.68 9.3384e-48 7297 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 21 CYS ARG 0.24 7297 1 1 1 1 21 CYS CYS 0.2 7297 1 1 1 1 21 CYS LEU 0.15 7297 1 1 1 1 21 CYS ILE 0.12 7297 1 1 1 1 21 CYS TRP 0.09 7297 1 1 1 1 21 CYS HIS 0.06 7297 1 1 1 1 21 CYS LYS 0.05 7297 1 1 1 1 21 CYS GLU 0.05 7297 1 1 1 1 23 GLU ILE 0.5 7297 1 1 1 1 23 GLU CYS 0.38 7297 1 1 1 1 23 GLU GLU 0.09 7297 1 1 1 1 24 CYS VAL 0.69 7297 1 1 1 1 24 CYS ILE 0.13 7297 1 1 1 1 24 CYS CYS 0.12 7297 1 1 1 1 24 CYS PRO 0.04 7297 1 1 1 1 38 ARG CYS 0.56 7297 1 1 1 1 38 ARG LEU 0.33 7297 1 1 1 1 38 ARG ILE 0.05 7297 1 1 1 1 38 ARG GLU 0.03 7297 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7297 _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 7297 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 7297 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 7297 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7297 _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_