data_AVS_bmrb_pdb_report_5800 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5800 _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 5800 1 1 1 1 38 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5800 1 1 1 1 60 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5800 1 1 1 1 102 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5800 1 1 1 1 135 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 5800 1 1 1 1 38 VAL C 181.72 M 175.69 2.03 2.9737e-03 5800 1 1 1 1 38 VAL CA 65.84 . 62.48 3.04 2.6905e-01 5800 1 1 1 1 38 VAL CB 32.06 . 32.66 1.91 7.5342e-01 5800 1 1 1 1 38 VAL CG1 24.16 . 21.38 1.53 6.9218e-02 5800 1 1 1 1 38 VAL CG2 21.27 . 21.31 1.76 9.8187e-01 5800 1 1 1 1 38 VAL H 8.01 . 8.29 0.71 6.9331e-01 5800 1 1 1 1 38 VAL HA 4.28 . 4.16 0.57 8.3326e-01 5800 1 1 1 1 38 VAL HB 2.10 . 1.99 0.33 7.3888e-01 5800 1 1 1 1 38 VAL HG1 1.09 . 0.84 0.27 3.5448e-01 5800 1 1 1 1 38 VAL HG2 0.97 . 0.83 0.29 6.2927e-01 5800 1 1 1 1 38 VAL N 119.15 . 121.02 4.96 7.0616e-01 5800 1 1 1 1 60 GLU C 177.09 . 176.93 2.11 9.3956e-01 5800 1 1 1 1 60 GLU CA 58.21 . 57.42 2.19 7.1830e-01 5800 1 1 1 1 60 GLU CB 29.39 . 30.07 1.84 7.1171e-01 5800 1 1 1 1 60 GLU CG 35.59 . 36.01 1.51 7.8090e-01 5800 1 1 1 1 60 GLU H 8.50 . 8.34 0.61 7.9309e-01 5800 1 1 1 1 60 GLU HA 3.99 . 4.26 0.43 5.3006e-01 5800 1 1 1 1 60 GLU HB2 2.01 . 2.04 0.22 8.9153e-01 5800 1 1 1 1 60 GLU HB3 2.01 . 2.04 0.23 8.9622e-01 5800 1 1 1 1 60 GLU HG2 2.37 . 2.31 0.21 7.7510e-01 5800 1 1 1 1 60 GLU HG3 2.28 . 2.31 0.21 8.8640e-01 5800 1 1 1 1 60 GLU N 104.83 M 120.68 3.68 1.6543e-05 5800 1 1 1 1 102 GLU C 176.34 . 176.93 2.11 7.7977e-01 5800 1 1 1 1 102 GLU CA 58.49 . 57.42 2.19 6.2514e-01 5800 1 1 1 1 102 GLU CB 29.13 . 30.07 1.84 6.0944e-01 5800 1 1 1 1 102 GLU CG 35.91 . 36.01 1.51 9.4720e-01 5800 1 1 1 1 102 GLU H 8.57 . 8.34 0.61 7.0614e-01 5800 1 1 1 1 102 GLU HA 3.95 . 4.26 0.43 4.7095e-01 5800 1 1 1 1 102 GLU HB2 1.89 . 2.04 0.22 4.9535e-01 5800 1 1 1 1 102 GLU HB3 2.02 . 2.04 0.23 9.3071e-01 5800 1 1 1 1 102 GLU HG2 2.23 . 2.31 0.21 7.0324e-01 5800 1 1 1 1 102 GLU HG3 2.23 . 2.31 0.21 7.0324e-01 5800 1 1 1 1 102 GLU N 105.02 M 120.68 3.68 2.0864e-05 5800 1 1 1 1 135 GLU C 177.02 . 176.93 2.11 9.6598e-01 5800 1 1 1 1 135 GLU CA 58.38 . 57.42 2.19 6.6113e-01 5800 1 1 1 1 135 GLU CB 29.36 . 30.07 1.84 6.9959e-01 5800 1 1 1 1 135 GLU CG 35.93 . 36.01 1.51 9.5775e-01 5800 1 1 1 1 135 GLU H 8.65 . 8.34 0.61 6.1132e-01 5800 1 1 1 1 135 GLU HA 3.99 . 4.26 0.43 5.3006e-01 5800 1 1 1 1 135 GLU HB2 1.89 . 2.04 0.22 4.9535e-01 5800 1 1 1 1 135 GLU HB3 1.97 . 2.04 0.23 7.6086e-01 5800 1 1 1 1 135 GLU HG2 2.28 . 2.31 0.21 8.8640e-01 5800 1 1 1 1 135 GLU HG3 2.28 . 2.31 0.21 8.8640e-01 5800 1 1 1 1 135 GLU N 106.36 M 120.68 3.68 9.9707e-05 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 5800 1 1 1 1 38 VAL VAL 0.87 5800 1 1 1 1 38 VAL CYS 0.12 5800 1 1 1 1 60 GLU CYS 0.3 5800 1 1 1 1 60 GLU GLU 0.3 5800 1 1 1 1 60 GLU LYS 0.14 5800 1 1 1 1 60 GLU GLN 0.1 5800 1 1 1 1 60 GLU ILE 0.08 5800 1 1 1 1 60 GLU MET 0.04 5800 1 1 1 1 102 GLU CYS 0.32 5800 1 1 1 1 102 GLU GLU 0.32 5800 1 1 1 1 102 GLU ILE 0.12 5800 1 1 1 1 102 GLU LYS 0.12 5800 1 1 1 1 102 GLU GLN 0.06 5800 1 1 1 1 102 GLU MET 0.02 5800 1 1 1 1 135 GLU GLU 0.33 5800 1 1 1 1 135 GLU CYS 0.32 5800 1 1 1 1 135 GLU LYS 0.11 5800 1 1 1 1 135 GLU ILE 0.11 5800 1 1 1 1 135 GLU GLN 0.06 5800 1 1 1 1 135 GLU MET 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5800 _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 5800 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 5800 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5800 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5800 _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_