data_AVS_bmrb_pdb_report_5081 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5081 _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 76 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5081 1 1 1 1 82 HIS Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 5081 1 1 1 2 1 GIX UNSUPPORTED . . . . . . . 5081 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 76 LEU C 171.589 . 176.99 1.98 6.3763e-03 5081 1 1 1 1 76 LEU CA 56.885 . 55.62 2.13 5.5258e-01 5081 1 1 1 1 76 LEU CB 37.517 . 42.31 1.88 1.0789e-02 5081 1 1 1 1 76 LEU H 3.335 A 8.23 0.65 5.0442e-14 5081 1 1 1 1 76 LEU HA 0.507 A 4.32 0.47 4.9480e-16 5081 1 1 1 1 76 LEU N 116.309 . 121.86 3.9 1.5464e-01 5081 1 1 1 1 82 HIS C 170.799 . 175.25 1.97 2.3859e-02 5081 1 1 1 1 82 HIS CA 54.642 . 56.52 2.31 4.1623e-01 5081 1 1 1 1 82 HIS CB 22.606 S 30.24 2.07 2.2609e-04 5081 1 1 1 1 82 HIS H 7.505 . 8.24 0.68 2.7975e-01 5081 1 1 1 1 82 HIS HA 0.676 A 4.61 0.43 5.7550e-20 5081 1 1 1 1 82 HIS N 117.704 . 119.69 4 6.1954e-01 5081 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 76 LEU TYR 0.29 5081 1 1 1 1 76 LEU GLU 0.22 5081 1 1 1 1 76 LEU PHE 0.2 5081 1 1 1 1 76 LEU ILE 0.08 5081 1 1 1 1 76 LEU ASN 0.07 5081 1 1 1 1 76 LEU MET 0.05 5081 1 1 1 1 76 LEU ASP 0.03 5081 1 1 1 1 76 LEU LEU 0.01 5081 1 1 1 1 82 HIS LEU 0.81 5081 1 1 1 1 82 HIS ALA 0.14 5081 1 1 1 1 82 HIS VAL 0.02 5081 1 1 1 1 82 HIS THR 0.01 5081 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5081 _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 5081 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5081 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5081 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5081 _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_