data_AVS_bmrb_pdb_report_6732 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6732 _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 23 GLY Anomalous Consistent Consistent Anomalous Consistent Duplicate . . 6732 1 1 1 1 120 ARG Anomalous Suspicious Suspicious Duplicate Anomalous Duplicate "CD > CB" 0.9978 6732 1 1 1 1 120 ARG . . . . . . "CD > CG" 0.9985 6732 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 23 GLY C 177.106 . 173.87 1.88 8.5201e-02 6732 1 1 1 1 23 GLY CA 43.669 . 45.35 1.34 2.0967e-01 6732 1 1 1 1 23 GLY H 7.997 D 8.33 0.65 6.0844e-01 6732 1 1 1 1 23 GLY HA2 3.152 . 3.97 0.37 2.7049e-02 6732 1 1 1 1 23 GLY HA3 0.959 A 3.9 0.37 1.8856e-15 6732 1 1 1 1 23 GLY N 113.703 D 109.67 3.87 2.9736e-01 6732 1 1 1 1 120 ARG C 175.188 . 176.41 2.03 5.4719e-01 6732 1 1 1 1 120 ARG CA 57.5 . 56.77 2.31 7.5199e-01 6732 1 1 1 1 120 ARG CB 28.932 . 30.7 1.83 3.3398e-01 6732 1 1 1 1 120 ARG CG 44.313 A 27.21 1.2 4.3252e-46 6732 1 1 1 1 120 ARG CD 27.544 A 43.16 0.88 1.8688e-70 6732 1 1 1 1 120 ARG H 7.926 D 8.24 0.61 6.0672e-01 6732 1 1 1 1 120 ARG HA 4.369 . 4.3 0.46 8.8076e-01 6732 1 1 1 1 120 ARG HB2 2.293 . 1.79 0.27 6.2468e-02 6732 1 1 1 1 120 ARG HB3 2.293 . 1.76 0.28 5.6966e-02 6732 1 1 1 1 120 ARG HG2 2 . 1.57 0.27 1.1125e-01 6732 1 1 1 1 120 ARG HG3 1.871 . 1.54 0.29 2.5371e-01 6732 1 1 1 1 120 ARG HD2 3.51 . 3.12 0.24 1.0416e-01 6732 1 1 1 1 120 ARG HD3 3.13 . 3.1 0.26 9.0814e-01 6732 1 1 1 1 120 ARG N 122.574 D 120.8 3.68 6.2976e-01 6732 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 23 GLY ARG 0.36 6732 1 1 1 1 23 GLY LEU 0.3 6732 1 1 1 1 23 GLY GLY 0.13 6732 1 1 1 1 23 GLY ASP 0.05 6732 1 1 1 1 23 GLY PHE 0.05 6732 1 1 1 1 23 GLY CYS 0.04 6732 1 1 1 1 23 GLY TYR 0.02 6732 1 1 1 1 23 GLY LYS 0.01 6732 1 1 1 1 120 ARG CYS 0.61 6732 1 1 1 1 120 ARG GLY 0.33 6732 1 1 1 1 120 ARG LEU 0.04 6732 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6732 _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 6732 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6732 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6732 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6732 _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_