data_AVS_bmrb_pdb_report_11561 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11561 _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 20 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 11561 1 1 1 1 20 ILE . . . . . . "CG1 > CD1" 0.9935 11561 1 1 1 1 35 PRO Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CB > CG" 0.9931 11561 1 1 1 1 86 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11561 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 20 ILE C 176.834 . 175.85 1.92 6.0830e-01 11561 1 1 1 1 20 ILE CA 61.698 . 61.61 2.68 9.7381e-01 11561 1 1 1 1 20 ILE CB 38.416 . 38.63 2.02 9.1563e-01 11561 1 1 1 1 20 ILE CG1 11.314 A 27.71 1.68 1.6794e-22 11561 1 1 1 1 20 ILE CG2 27.828 S 17.53 1.36 3.6736e-14 11561 1 1 1 1 20 ILE CD1 16.599 . 13.43 1.67 5.7748e-02 11561 1 1 1 1 20 ILE H 7.776 . 8.28 0.68 4.5859e-01 11561 1 1 1 1 20 ILE HA 4.145 . 4.18 0.56 9.5016e-01 11561 1 1 1 1 20 ILE HB 1.569 . 1.78 0.29 4.6687e-01 11561 1 1 1 1 20 ILE HG12 1.335 . 1.28 0.4 8.9064e-01 11561 1 1 1 1 20 ILE HG13 1.464 . 1.19 0.41 5.0395e-01 11561 1 1 1 1 20 ILE HG21 0.593 . 0.77 0.27 5.1211e-01 11561 1 1 1 1 20 ILE HG22 0.593 . 0.77 0.27 5.1211e-01 11561 1 1 1 1 20 ILE HG23 0.593 . 0.77 0.27 5.1211e-01 11561 1 1 1 1 20 ILE HD11 0.737 . 0.68 0.29 8.4418e-01 11561 1 1 1 1 20 ILE HD12 0.737 . 0.68 0.29 8.4418e-01 11561 1 1 1 1 20 ILE HD13 0.737 . 0.68 0.29 8.4418e-01 11561 1 1 1 1 20 ILE N 115.495 . 121.46 4.28 1.6341e-01 11561 1 1 1 1 35 PRO CA 64.77 . 63.33 1.52 3.4345e-01 11561 1 1 1 1 35 PRO CB 31.816 . 31.85 1.18 9.7701e-01 11561 1 1 1 1 35 PRO CG 51.028 A 27.17 1.09 0.0000e+00 11561 1 1 1 1 35 PRO HA 4.34 . 4.4 0.33 8.5573e-01 11561 1 1 1 1 35 PRO HB2 2.015 . 2.08 0.35 8.5267e-01 11561 1 1 1 1 35 PRO HB3 2.398 . 2 0.36 2.6892e-01 11561 1 1 1 1 35 PRO HG2 2.042 . 1.93 0.31 7.1788e-01 11561 1 1 1 1 35 PRO HD2 3.12 . 3.65 0.35 1.2995e-01 11561 1 1 1 1 35 PRO HD3 3.553 . 3.61 0.39 8.8380e-01 11561 1 1 1 1 86 LYS C 173.794 . 176.64 2 1.5474e-01 11561 1 1 1 1 86 LYS CA 54.464 . 56.95 2.2 2.5848e-01 11561 1 1 1 1 86 LYS CG 26 . 24.89 1.13 3.2595e-01 11561 1 1 1 1 86 LYS CE 41.698 . 41.89 0.82 8.1487e-01 11561 1 1 1 1 86 LYS H 9.281 . 8.19 0.6 6.9013e-02 11561 1 1 1 1 86 LYS HA 5.661 . 4.27 0.44 1.5703e-03 11561 1 1 1 1 86 LYS HB2 1.701 . 1.78 0.25 7.5200e-01 11561 1 1 1 1 86 LYS HB3 1.439 . 1.74 0.27 2.6493e-01 11561 1 1 1 1 86 LYS HG2 1.699 . 1.37 0.26 2.0573e-01 11561 1 1 1 1 86 LYS HG3 1.566 . 1.35 0.28 4.4045e-01 11561 1 1 1 1 86 LYS HE2 2.748 . 2.92 0.19 3.6533e-01 11561 1 1 1 1 86 LYS HE3 2.557 . 2.91 0.2 7.7564e-02 11561 1 1 1 1 86 LYS NZ 124.432 A 33.81 2.81 0.0000e+00 11561 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 20 ILE CYS 0.99 11561 1 1 1 1 35 PRO CYS 0.99 11561 1 1 1 1 86 LYS LEU 0.44 11561 1 1 1 1 86 LYS LYS 0.27 11561 1 1 1 1 86 LYS CYS 0.15 11561 1 1 1 1 86 LYS ARG 0.1 11561 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11561 _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 11561 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11561 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11561 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11561 _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_