data_AVS_bmrb_pdb_report_5455 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5455 _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 5455 1 1 1 1 20 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5455 1 1 1 1 57 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5455 1 1 1 1 62 GLU 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 5455 1 1 1 1 20 MET C 175.6 . 176.3 2.13 7.4243e-01 5455 1 1 1 1 20 MET CA 54.9 . 56.16 2.34 5.9026e-01 5455 1 1 1 1 20 MET CB 35.1 . 32.9 2.23 3.2386e-01 5455 1 1 1 1 20 MET H 8.06 . 8.26 0.6 7.3888e-01 5455 1 1 1 1 20 MET HA 2.37 M 4.39 0.46 1.1267e-05 5455 1 1 1 1 20 MET HB2 2.04 . 2.03 0.38 9.7901e-01 5455 1 1 1 1 20 MET HB3 0.98 . 2.01 0.36 4.2216e-03 5455 1 1 1 1 20 MET HG2 1.53 . 2.44 0.36 1.1479e-02 5455 1 1 1 1 20 MET HG3 1.37 . 2.41 0.4 9.3224e-03 5455 1 1 1 1 20 MET N 120.0 . 120.1 3.88 9.7944e-01 5455 1 1 1 1 57 ASP C 182.7 M 176.41 1.77 3.7989e-04 5455 1 1 1 1 57 ASP CA 55.9 . 54.52 2.1 5.1109e-01 5455 1 1 1 1 57 ASP CB 41.1 . 40.7 1.67 8.1070e-01 5455 1 1 1 1 57 ASP H 9.18 . 8.33 0.57 1.3590e-01 5455 1 1 1 1 57 ASP HA 4.29 . 4.61 0.31 3.0195e-01 5455 1 1 1 1 57 ASP HB2 3.02 . 2.74 0.29 3.3429e-01 5455 1 1 1 1 57 ASP HB3 2.73 . 2.7 0.29 9.1761e-01 5455 1 1 1 1 57 ASP N 124.2 . 120.73 4.2 4.0870e-01 5455 1 1 1 1 62 GLU C 182.6 M 176.93 2.11 7.2053e-03 5455 1 1 1 1 62 GLU CA 59.2 . 57.42 2.19 4.1634e-01 5455 1 1 1 1 62 GLU CB 29.6 . 30.07 1.84 7.9839e-01 5455 1 1 1 1 62 GLU CG 36.9 . 36.01 1.51 5.5559e-01 5455 1 1 1 1 62 GLU H 7.69 . 8.34 0.61 2.8662e-01 5455 1 1 1 1 62 GLU HA 4.36 . 4.26 0.43 8.1610e-01 5455 1 1 1 1 62 GLU HB2 2.39 . 2.04 0.22 1.1163e-01 5455 1 1 1 1 62 GLU HB3 2.25 . 2.04 0.23 3.6122e-01 5455 1 1 1 1 62 GLU HG2 1.98 . 2.31 0.21 1.1608e-01 5455 1 1 1 1 62 GLU N 120.3 . 120.68 3.68 9.1776e-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 5455 1 1 1 1 20 MET CYS 0.27 5455 1 1 1 1 20 MET MET 0.19 5455 1 1 1 1 20 MET GLU 0.15 5455 1 1 1 1 20 MET GLN 0.12 5455 1 1 1 1 20 MET LYS 0.12 5455 1 1 1 1 20 MET ASN 0.03 5455 1 1 1 1 20 MET TYR 0.03 5455 1 1 1 1 20 MET HIS 0.01 5455 1 1 1 1 20 MET TRP 0.01 5455 1 1 1 1 20 MET ARG 0.01 5455 1 1 1 1 20 MET PHE 0.01 5455 1 1 1 1 57 ASP LEU 0.18 5455 1 1 1 1 57 ASP ASP 0.18 5455 1 1 1 1 57 ASP LYS 0.16 5455 1 1 1 1 57 ASP PHE 0.13 5455 1 1 1 1 57 ASP CYS 0.12 5455 1 1 1 1 57 ASP TYR 0.11 5455 1 1 1 1 57 ASP ARG 0.04 5455 1 1 1 1 57 ASP ASN 0.04 5455 1 1 1 1 57 ASP ILE 0.01 5455 1 1 1 1 62 GLU CYS 0.34 5455 1 1 1 1 62 GLU GLU 0.33 5455 1 1 1 1 62 GLU ILE 0.23 5455 1 1 1 1 62 GLU LYS 0.04 5455 1 1 1 1 62 GLU MET 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5455 _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 5455 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 5455 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5455 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5455 _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_