data_AVS_bmrb_pdb_report_17542 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17542 _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 12 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17542 1 1 1 1 23 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17542 1 1 1 1 33 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9995 17542 1 1 1 1 33 ASP . . . . . . "HA > HB3" 0.9997 17542 1 1 1 2 3 SEP UNSUPPORTED . . . . . . . 17542 1 1 1 2 7 SEP UNSUPPORTED . . . . . . . 17542 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 12 ARG CA 53.934 . 56.95 2.41 2.1077e-01 17542 1 1 1 1 12 ARG CB 28.289 . 30.66 1.77 1.8039e-01 17542 1 1 1 1 12 ARG H 8.182 . 8.24 0.6 9.2299e-01 17542 1 1 1 1 12 ARG HA 4.227 . 4.27 0.44 9.2215e-01 17542 1 1 1 1 12 ARG HB2 0.432 S 1.79 0.28 1.2346e-06 17542 1 1 1 1 12 ARG HB3 -0.290 A 1.78 0.28 1.4371e-13 17542 1 1 1 1 12 ARG HG2 1.111 . 1.58 0.27 8.2381e-02 17542 1 1 1 1 12 ARG HG3 0.945 . 1.58 0.27 1.8680e-02 17542 1 1 1 1 12 ARG HD2 2.959 . 3.13 0.23 4.5719e-01 17542 1 1 1 1 12 ARG HD3 2.733 . 3.13 0.22 7.1146e-02 17542 1 1 1 1 12 ARG N 126.899 . 120.61 3.9 1.0684e-01 17542 1 1 1 1 23 HIS H 8.653 . 8.25 0.74 5.8603e-01 17542 1 1 1 1 23 HIS HA 4.220 . 4.62 0.51 4.3286e-01 17542 1 1 1 1 23 HIS HB2 3.003 . 3.12 0.43 7.8555e-01 17542 1 1 1 1 23 HIS HB3 2.296 . 3.11 0.45 7.0468e-02 17542 1 1 1 1 23 HIS HD1 5.793 A 10.14 3.5 2.1424e-01 17542 1 1 1 1 23 HIS HE1 7.502 . 8.08 0.57 3.1057e-01 17542 1 1 1 1 33 ASP CA 49.134 . 54.52 2.1 1.0325e-02 17542 1 1 1 1 33 ASP CB 38.771 . 40.7 1.67 2.4805e-01 17542 1 1 1 1 33 ASP H 8.139 . 8.33 0.57 7.3756e-01 17542 1 1 1 1 33 ASP HA 2.373 A 4.61 0.31 5.3488e-13 17542 1 1 1 1 33 ASP HB2 2.982 . 2.74 0.29 4.0401e-01 17542 1 1 1 1 33 ASP HB3 2.661 . 2.7 0.29 8.9302e-01 17542 1 1 1 1 33 ASP N 124.774 . 120.73 4.2 3.3562e-01 17542 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 12 ARG HIS 0.22 17542 1 1 1 1 12 ARG GLN 0.22 17542 1 1 1 1 12 ARG LEU 0.18 17542 1 1 1 1 12 ARG TRP 0.12 17542 1 1 1 1 12 ARG ARG 0.09 17542 1 1 1 1 12 ARG GLU 0.09 17542 1 1 1 1 12 ARG MET 0.03 17542 1 1 1 1 12 ARG ILE 0.01 17542 1 1 1 1 33 ASP ASP 0.53 17542 1 1 1 1 33 ASP GLY 0.2 17542 1 1 1 1 33 ASP TYR 0.09 17542 1 1 1 1 33 ASP PHE 0.08 17542 1 1 1 1 33 ASP LEU 0.05 17542 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17542 _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 17542 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17542 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17542 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17542 _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_