data_AVS_bmrb_pdb_report_5505 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5505 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5505 1 1 1 1 23 ILE Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CG1 > CG2" 0.9944 5505 1 1 1 1 52 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5505 1 1 1 1 91 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5505 1 1 1 1 101 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5505 1 1 1 1 23 ILE C 173.2 . 175.82 1.95 1.7908e-01 5505 1 1 1 1 23 ILE CA 58.8 . 61.59 2.78 3.1557e-01 5505 1 1 1 1 23 ILE CB 40.5 . 38.58 2.09 3.5827e-01 5505 1 1 1 1 23 ILE CG1 17.2 S 27.65 2.32 6.6589e-06 5505 1 1 1 1 23 ILE CG2 25.4 M 17.36 1.6 5.0343e-07 5505 1 1 1 1 23 ILE CD1 13.2 . 13.41 1.91 9.1245e-01 5505 1 1 1 1 23 ILE H 8.92 . 8.26 0.71 3.5259e-01 5505 1 1 1 1 23 ILE HA 4.60 . 4.2 0.56 4.7505e-01 5505 1 1 1 1 23 ILE HB 2.21 . 1.8 0.31 1.8597e-01 5505 1 1 1 1 23 ILE HG2 0.11 . 0.8 0.29 1.7345e-02 5505 1 1 1 1 23 ILE HG12 0.63 . 1.3 0.4 9.3934e-02 5505 1 1 1 1 23 ILE HG13 0.14 . 1.24 0.4 5.9595e-03 5505 1 1 1 1 23 ILE HD1 -0.47 S 0.7 0.3 9.6193e-05 5505 1 1 1 1 23 ILE N 121.6 . 121.6 4.72 1.0000e+00 5505 1 1 1 1 52 SER CA 55.3 . 58.57 2.12 1.2296e-01 5505 1 1 1 1 52 SER CB 64.5 . 63.8 1.57 6.5570e-01 5505 1 1 1 1 52 SER H 8.20 . 8.29 0.62 8.8458e-01 5505 1 1 1 1 52 SER HA 4.90 . 4.51 0.43 3.6442e-01 5505 1 1 1 1 52 SER HB2 3.77 . 3.88 0.29 7.0446e-01 5505 1 1 1 1 52 SER HB3 3.66 . 3.87 0.31 4.9814e-01 5505 1 1 1 1 52 SER HG . M 5.33 1.16 4.3311e-06 5505 1 1 1 1 52 SER N 110.5 . 116.3 3.95 1.4201e-01 5505 1 1 1 1 91 PRO C 179.5 . 176.7 1.69 9.7559e-02 5505 1 1 1 1 91 PRO CA 66.2 . 63.3 1.64 7.7012e-02 5505 1 1 1 1 91 PRO CB 30.4 . 31.81 1.54 3.5989e-01 5505 1 1 1 1 91 PRO CG 27.7 . 27.14 1.18 6.3509e-01 5505 1 1 1 1 91 PRO CD 49.7 . 50.28 1.04 5.7705e-01 5505 1 1 1 1 91 PRO HA 4.11 . 4.41 0.36 4.0466e-01 5505 1 1 1 1 91 PRO HB2 1.78 . 2.05 0.39 4.8874e-01 5505 1 1 1 1 91 PRO HB3 1.08 . 2.05 0.39 1.2876e-02 5505 1 1 1 1 91 PRO HG2 1.65 . 1.93 0.36 4.3670e-01 5505 1 1 1 1 91 PRO HG3 1.58 . 1.92 0.37 3.5814e-01 5505 1 1 1 1 91 PRO HD2 3.33 . 3.64 0.36 3.8918e-01 5505 1 1 1 1 91 PRO HD3 5.26 M 3.63 0.4 4.6014e-05 5505 1 1 1 1 101 ILE C 175.3 . 175.82 1.95 7.8973e-01 5505 1 1 1 1 101 ILE CA 59.1 . 61.59 2.78 3.7042e-01 5505 1 1 1 1 101 ILE CB 42.3 . 38.58 2.09 7.5092e-02 5505 1 1 1 1 101 ILE CG1 18.1 S 27.65 2.32 3.8487e-05 5505 1 1 1 1 101 ILE CG2 29.8 M 17.36 1.6 7.5447e-15 5505 1 1 1 1 101 ILE CD1 14.3 . 13.41 1.91 6.4124e-01 5505 1 1 1 1 101 ILE H 9.45 . 8.26 0.71 9.3727e-02 5505 1 1 1 1 101 ILE HA 4.94 . 4.2 0.56 1.8636e-01 5505 1 1 1 1 101 ILE HB 1.77 . 1.8 0.31 9.2291e-01 5505 1 1 1 1 101 ILE HG2 0.38 . 0.8 0.29 1.4754e-01 5505 1 1 1 1 101 ILE HG12 1.17 . 1.3 0.4 7.4518e-01 5505 1 1 1 1 101 ILE HD1 0.76 . 0.7 0.3 8.4148e-01 5505 1 1 1 1 101 ILE N 128.3 . 121.6 4.72 1.5576e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5505 1 1 1 1 23 ILE CYS 0.97 5505 1 1 1 1 23 ILE ALA 0.02 5505 1 1 1 1 52 SER SER 0.99 5505 1 1 1 1 91 PRO PRO 0.83 5505 1 1 1 1 91 PRO CYS 0.16 5505 1 1 1 1 101 ILE CYS 0.93 5505 1 1 1 1 101 ILE GLY 0.04 5505 1 1 1 1 101 ILE ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5505 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5505 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5505 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5505 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5505 _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_