data_AVS_bmrb_pdb_report_17543 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17543 _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 22 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17543 1 1 1 1 26 ARG Anomalous Suspicious Suspicious Anomalous Anomalous Consistent "HA > HD2" 0.9912 17543 1 1 1 1 32 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 17543 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 22 ASP CA 52.375 . 54.52 2.1 3.0705e-01 17543 1 1 1 1 22 ASP CB 37.672 . 40.7 1.67 6.9805e-02 17543 1 1 1 1 22 ASP H 7.882 . 8.33 0.57 4.3189e-01 17543 1 1 1 1 22 ASP HA 3.312 S 4.61 0.31 2.8255e-05 17543 1 1 1 1 22 ASP HB2 2.025 . 2.74 0.29 1.3682e-02 17543 1 1 1 1 22 ASP HB3 -0.226 A 2.7 0.29 6.1385e-24 17543 1 1 1 1 22 ASP N 127.696 . 120.73 4.2 9.7202e-02 17543 1 1 1 1 26 ARG CA 53.934 . 56.95 2.41 2.1077e-01 17543 1 1 1 1 26 ARG CB 23.007 A 30.66 1.77 1.5341e-05 17543 1 1 1 1 26 ARG H 7.429 . 8.24 0.6 1.7648e-01 17543 1 1 1 1 26 ARG HA 1.995 A 4.27 0.44 2.3353e-07 17543 1 1 1 1 26 ARG HB2 1.633 . 1.79 0.28 5.7499e-01 17543 1 1 1 1 26 ARG HG2 0.857 . 1.58 0.27 7.4112e-03 17543 1 1 1 1 26 ARG HG3 0.808 . 1.58 0.27 4.2463e-03 17543 1 1 1 1 26 ARG HD2 2.836 . 3.13 0.23 2.0116e-01 17543 1 1 1 1 26 ARG N 117.602 . 120.61 3.9 4.4054e-01 17543 1 1 1 1 32 ASP H 8.346 . 8.33 0.57 9.7761e-01 17543 1 1 1 1 32 ASP HA 2.514 A 4.61 0.31 1.3677e-11 17543 1 1 1 1 32 ASP HB2 2.351 . 2.74 0.29 1.7980e-01 17543 1 1 1 1 32 ASP HB3 1.971 . 2.7 0.29 1.1944e-02 17543 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 22 ASP ASN 0.7 17543 1 1 1 1 22 ASP ASP 0.1 17543 1 1 1 1 22 ASP TYR 0.07 17543 1 1 1 1 22 ASP PHE 0.05 17543 1 1 1 1 22 ASP GLU 0.03 17543 1 1 1 1 22 ASP LEU 0.01 17543 1 1 1 1 26 ARG LEU 0.84 17543 1 1 1 1 26 ARG ALA 0.1 17543 1 1 1 1 26 ARG VAL 0.01 17543 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17543 _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 17543 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17543 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17543 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17543 _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_