data_AVS_bmrb_pdb_report_7121 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7121 _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 7121 1 1 1 1 10 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7121 1 1 1 1 23 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 7121 1 1 1 1 41 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 7121 1 1 1 1 10 ILE CA 59.6 . 61.59 2.78 4.7410e-01 7121 1 1 1 1 10 ILE CB 38.8 . 38.58 2.09 9.1617e-01 7121 1 1 1 1 10 ILE CG1 26.1 . 27.65 2.32 5.0407e-01 7121 1 1 1 1 10 ILE CG2 17.9 . 17.36 1.6 7.3574e-01 7121 1 1 1 1 10 ILE CD1 12.6 . 13.41 1.91 6.7150e-01 7121 1 1 1 1 10 ILE H 8.68 . 8.26 0.71 5.5415e-01 7121 1 1 1 1 10 ILE HA 5.32 . 4.2 0.56 4.5500e-02 7121 1 1 1 1 10 ILE HB 1.34 . 1.8 0.31 1.3784e-01 7121 1 1 1 1 10 ILE HG2 0.26 . 0.8 0.29 6.2594e-02 7121 1 1 1 1 10 ILE HG12 0.38 . 1.3 0.4 2.1448e-02 7121 1 1 1 1 10 ILE HG13 1.00 . 1.24 0.4 5.4851e-01 7121 1 1 1 1 10 ILE HD1 -1.09 M 0.7 0.3 2.4215e-09 7121 1 1 1 1 10 ILE N 111.1 . 121.6 4.72 2.6110e-02 7121 1 1 1 1 23 ARG CA 56.4 . 56.95 2.41 8.1948e-01 7121 1 1 1 1 23 ARG CB 26.9 . 30.66 1.77 3.3646e-02 7121 1 1 1 1 23 ARG CG 26.9 . 27.31 1.65 8.0376e-01 7121 1 1 1 1 23 ARG CD 43.9 . 43.1 1.1 4.6706e-01 7121 1 1 1 1 23 ARG H 8.81 . 8.24 0.6 3.4211e-01 7121 1 1 1 1 23 ARG HA 2.09 M 4.27 0.44 7.2500e-07 7121 1 1 1 1 23 ARG HB2 1.65 . 1.79 0.28 6.1707e-01 7121 1 1 1 1 23 ARG HB3 1.65 . 1.78 0.28 6.4244e-01 7121 1 1 1 1 23 ARG HG2 1.98 . 1.58 0.27 1.3848e-01 7121 1 1 1 1 23 ARG HG3 1.98 . 1.58 0.27 1.3848e-01 7121 1 1 1 1 23 ARG HD2 3.02 . 3.13 0.23 6.3246e-01 7121 1 1 1 1 23 ARG HD3 3.02 . 3.13 0.22 6.1707e-01 7121 1 1 1 1 23 ARG N 118.2 . 120.61 3.9 5.3661e-01 7121 1 1 1 1 41 ILE CA 60.8 . 61.59 2.78 7.7628e-01 7121 1 1 1 1 41 ILE CB 45.4 M 38.58 2.09 1.1018e-03 7121 1 1 1 1 41 ILE CG1 23.8 . 27.65 2.32 9.7019e-02 7121 1 1 1 1 41 ILE CG2 19.1 . 17.36 1.6 2.7682e-01 7121 1 1 1 1 41 ILE CD1 16.1 . 13.41 1.91 1.5902e-01 7121 1 1 1 1 41 ILE H 8.72 . 8.26 0.71 5.1706e-01 7121 1 1 1 1 41 ILE HA 4.78 . 4.2 0.56 3.0034e-01 7121 1 1 1 1 41 ILE HB 2.05 . 1.8 0.31 4.1998e-01 7121 1 1 1 1 41 ILE HG2 0.92 . 0.8 0.29 6.7903e-01 7121 1 1 1 1 41 ILE HG12 1.42 . 1.3 0.4 7.6418e-01 7121 1 1 1 1 41 ILE HG13 1.42 . 1.24 0.4 6.5271e-01 7121 1 1 1 1 41 ILE HD1 0.50 . 0.7 0.3 5.0499e-01 7121 1 1 1 1 41 ILE N 114.8 . 121.6 4.72 1.4968e-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 7121 1 1 1 1 10 ILE ILE 0.59 7121 1 1 1 1 10 ILE CYS 0.4 7121 1 1 1 1 23 ARG LEU 0.35 7121 1 1 1 1 23 ARG CYS 0.29 7121 1 1 1 1 23 ARG GLY 0.16 7121 1 1 1 1 23 ARG ARG 0.14 7121 1 1 1 1 23 ARG LYS 0.03 7121 1 1 1 1 41 ILE GLY 0.82 7121 1 1 1 1 41 ILE CYS 0.16 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7121 _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 7121 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 7121 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7121 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7121 _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_