data_AVS_bmrb_pdb_report_5572 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5572 _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 5572 1 1 1 1 57 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 5572 1 1 1 1 57 ILE . . . . . . "CG1 > CD1" 0.9935 5572 1 1 1 1 64 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 5572 1 1 1 1 82 ILE Anomalous Suspicious Suspicious Anomalous Anomalous Consistent "HB > HG2" 0.9950 5572 1 1 1 1 82 ILE . . . . . . "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 5572 1 1 1 1 57 ILE CA 60.80 . 61.59 2.78 7.7628e-01 5572 1 1 1 1 57 ILE CB 40.80 . 38.58 2.09 2.8814e-01 5572 1 1 1 1 57 ILE CG1 14.24 S 27.65 2.32 7.4624e-09 5572 1 1 1 1 57 ILE CG2 26.31 M 17.36 1.6 2.2222e-08 5572 1 1 1 1 57 ILE CD1 20.34 S 13.41 1.91 2.8532e-04 5572 1 1 1 1 57 ILE H 9.13 . 8.26 0.71 2.2044e-01 5572 1 1 1 1 57 ILE HA 4.78 . 4.2 0.56 3.0034e-01 5572 1 1 1 1 57 ILE HB 1.80 . 1.8 0.31 1.0000e+00 5572 1 1 1 1 57 ILE HG2 1.20 . 0.8 0.29 1.6780e-01 5572 1 1 1 1 57 ILE HG12 0.92 . 1.3 0.4 3.4211e-01 5572 1 1 1 1 57 ILE HG13 0.92 . 1.24 0.4 4.2371e-01 5572 1 1 1 1 57 ILE HD1 0.68 . 0.7 0.3 9.4685e-01 5572 1 1 1 1 57 ILE N 124.61 . 121.6 4.72 5.2366e-01 5572 1 1 1 1 64 ILE CA 60.21 . 61.59 2.78 6.1961e-01 5572 1 1 1 1 64 ILE CB 43.04 . 38.58 2.09 3.2845e-02 5572 1 1 1 1 64 ILE CG1 17.69 S 27.65 2.32 1.7619e-05 5572 1 1 1 1 64 ILE CG2 28.99 M 17.36 1.6 3.6283e-13 5572 1 1 1 1 64 ILE CD1 16.36 . 13.41 1.91 1.2247e-01 5572 1 1 1 1 64 ILE H 8.79 . 8.26 0.71 4.5538e-01 5572 1 1 1 1 64 ILE HA 5.00 . 4.2 0.56 1.5313e-01 5572 1 1 1 1 64 ILE HB 1.32 . 1.8 0.31 1.2153e-01 5572 1 1 1 1 64 ILE HG2 1.11 . 0.8 0.29 2.8509e-01 5572 1 1 1 1 64 ILE HG12 0.88 . 1.3 0.4 2.9372e-01 5572 1 1 1 1 64 ILE HG13 0.88 . 1.24 0.4 3.6812e-01 5572 1 1 1 1 64 ILE HD1 0.86 . 0.7 0.3 5.9380e-01 5572 1 1 1 1 64 ILE N 123.83 . 121.6 4.72 6.3660e-01 5572 1 1 1 1 82 ILE CA 60.66 . 61.59 2.78 7.3798e-01 5572 1 1 1 1 82 ILE CB 42.71 . 38.58 2.09 4.8146e-02 5572 1 1 1 1 82 ILE CG1 18.71 S 27.65 2.32 1.1647e-04 5572 1 1 1 1 82 ILE CG2 28.89 M 17.36 1.6 5.7514e-13 5572 1 1 1 1 82 ILE CD1 14.44 . 13.41 1.91 5.8970e-01 5572 1 1 1 1 82 ILE H 8.34 . 8.26 0.71 9.1029e-01 5572 1 1 1 1 82 ILE HA 4.95 . 4.2 0.56 1.8048e-01 5572 1 1 1 1 82 ILE HB 1.67 . 1.8 0.31 6.7496e-01 5572 1 1 1 1 82 ILE HG2 1.79 M 0.8 0.29 6.4065e-04 5572 1 1 1 1 82 ILE HG12 1.07 . 1.3 0.4 5.6529e-01 5572 1 1 1 1 82 ILE HG13 1.07 . 1.24 0.4 6.7084e-01 5572 1 1 1 1 82 ILE HD1 0.87 . 0.7 0.3 5.7094e-01 5572 1 1 1 1 82 ILE N 124.28 . 121.6 4.72 5.7017e-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 5572 1 1 1 1 57 ILE CYS 0.99 5572 1 1 1 1 64 ILE CYS 0.82 5572 1 1 1 1 64 ILE GLY 0.16 5572 1 1 1 1 82 ILE CYS 0.87 5572 1 1 1 1 82 ILE GLY 0.12 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5572 _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 5572 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 5572 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5572 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5572 _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_