data_AVS_bmrb_pdb_report_16636 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16636 _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 33 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16636 1 1 1 1 51 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16636 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 33 ILE C 177.284 . 175.82 1.95 4.5279e-01 16636 1 1 1 1 33 ILE CA 66.484 . 61.59 2.78 7.8335e-02 16636 1 1 1 1 33 ILE CB 38.864 . 38.58 2.09 8.9191e-01 16636 1 1 1 1 33 ILE CG1 29.880 . 27.65 2.32 3.3645e-01 16636 1 1 1 1 33 ILE CG2 18.823 . 17.36 1.6 3.6052e-01 16636 1 1 1 1 33 ILE CD1 14.780 . 13.41 1.91 4.7320e-01 16636 1 1 1 1 33 ILE H 8.988 . 8.26 0.71 3.0520e-01 16636 1 1 1 1 33 ILE HA 3.934 . 4.2 0.56 6.3479e-01 16636 1 1 1 1 33 ILE HB 2.487 . 1.8 0.31 2.6683e-02 16636 1 1 1 1 33 ILE HG12 1.117 . 1.3 0.4 6.4731e-01 16636 1 1 1 1 33 ILE HG13 1.215 . 1.24 0.4 9.5016e-01 16636 1 1 1 1 33 ILE HG21 2.198 A 0.8 0.29 1.4306e-06 16636 1 1 1 1 33 ILE HG22 2.198 A 0.8 0.29 1.4306e-06 16636 1 1 1 1 33 ILE HG23 2.198 A 0.8 0.29 1.4306e-06 16636 1 1 1 1 33 ILE HD11 1.123 . 0.7 0.3 1.5854e-01 16636 1 1 1 1 33 ILE HD12 1.123 . 0.7 0.3 1.5854e-01 16636 1 1 1 1 33 ILE HD13 1.123 . 0.7 0.3 1.5854e-01 16636 1 1 1 1 33 ILE N 123.360 . 121.6 4.72 7.0924e-01 16636 1 1 1 1 51 ILE C 177.775 . 175.82 1.95 3.1607e-01 16636 1 1 1 1 51 ILE CA 66.705 . 61.59 2.78 6.5779e-02 16636 1 1 1 1 51 ILE CB 38.864 . 38.58 2.09 8.9191e-01 16636 1 1 1 1 51 ILE CG1 29.914 . 27.65 2.32 3.2913e-01 16636 1 1 1 1 51 ILE CG2 19.077 . 17.36 1.6 2.8322e-01 16636 1 1 1 1 51 ILE CD1 14.246 . 13.41 1.91 6.6161e-01 16636 1 1 1 1 51 ILE H 8.895 . 8.26 0.71 3.7113e-01 16636 1 1 1 1 51 ILE HA 3.672 . 4.2 0.56 3.4575e-01 16636 1 1 1 1 51 ILE HB 2.349 . 1.8 0.31 7.6566e-02 16636 1 1 1 1 51 ILE HG12 1.248 . 1.3 0.4 8.9657e-01 16636 1 1 1 1 51 ILE HG21 1.827 A 0.8 0.29 3.9804e-04 16636 1 1 1 1 51 ILE HG22 1.827 A 0.8 0.29 3.9804e-04 16636 1 1 1 1 51 ILE HG23 1.827 A 0.8 0.29 3.9804e-04 16636 1 1 1 1 51 ILE HD11 1.319 . 0.7 0.3 3.9081e-02 16636 1 1 1 1 51 ILE HD12 1.319 . 0.7 0.3 3.9081e-02 16636 1 1 1 1 51 ILE HD13 1.319 . 0.7 0.3 3.9081e-02 16636 1 1 1 1 51 ILE N 123.035 . 121.6 4.72 7.6111e-01 16636 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 33 ILE ILE 0.93 16636 1 1 1 1 33 ILE CYS 0.06 16636 1 1 1 1 51 ILE ILE 0.94 16636 1 1 1 1 51 ILE CYS 0.05 16636 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16636 _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 16636 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16636 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16636 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16636 _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_