data_AVS_bmrb_pdb_report_5854 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5854 _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 5854 1 1 1 1 12 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5854 1 1 1 1 171 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5854 1 1 1 1 187 LYS Anomalous Consistent Consistent Indeterminable Anomalous Indeterminable . . 5854 1 1 1 1 271 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5854 1 1 1 1 272 LYS 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 5854 1 1 1 1 12 HIS C 172.800 . 175.19 2.14 2.6407e-01 5854 1 1 1 1 12 HIS CA 55.940 . 56.37 2.4 8.5781e-01 5854 1 1 1 1 12 HIS CB 23.540 M 29.95 2.15 2.8694e-03 5854 1 1 1 1 12 HIS H 7.000 . 8.25 0.74 9.1183e-02 5854 1 1 1 1 12 HIS N 113.400 . 119.44 4.52 1.8146e-01 5854 1 1 1 1 171 LYS C 176.690 . 176.46 2.05 9.1067e-01 5854 1 1 1 1 171 LYS CA 57.470 . 56.84 2.25 7.7948e-01 5854 1 1 1 1 171 LYS CB 31.880 . 32.83 1.88 6.1333e-01 5854 1 1 1 1 171 LYS H 9.400 . 8.22 0.64 6.5220e-02 5854 1 1 1 1 171 LYS N 136.660 M 121.16 4.11 1.6241e-04 5854 1 1 1 1 187 LYS C 181.660 M 176.46 2.05 1.1194e-02 5854 1 1 1 1 187 LYS CA 60.250 . 56.84 2.25 1.2963e-01 5854 1 1 1 1 187 LYS CB 30.650 . 32.83 1.88 2.4622e-01 5854 1 1 1 1 271 TRP C 175.270 . 176.1 1.89 6.6055e-01 5854 1 1 1 1 271 TRP CA 54.000 . 57.71 2.65 1.6151e-01 5854 1 1 1 1 271 TRP CB 28.010 . 30.16 2.19 3.2623e-01 5854 1 1 1 1 271 TRP H 5.670 M 8.35 0.84 1.4204e-03 5854 1 1 1 1 271 TRP N 118.020 . 121.87 4.58 4.0057e-01 5854 1 1 1 1 272 LYS C 181.920 M 176.46 2.05 7.7352e-03 5854 1 1 1 1 272 LYS CA 58.910 . 56.84 2.25 3.5757e-01 5854 1 1 1 1 272 LYS CB 32.310 . 32.83 1.88 7.8209e-01 5854 1 1 1 1 272 LYS H 6.200 . 8.22 0.64 1.5981e-03 5854 1 1 1 1 272 LYS N 127.950 . 121.16 4.11 9.8521e-02 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 5854 1 1 1 1 12 HIS LEU 0.5 5854 1 1 1 1 12 HIS LYS 0.28 5854 1 1 1 1 12 HIS MET 0.09 5854 1 1 1 1 12 HIS ARG 0.03 5854 1 1 1 1 12 HIS VAL 0.02 5854 1 1 1 1 12 HIS ILE 0.01 5854 1 1 1 1 12 HIS THR 0.01 5854 1 1 1 1 171 LYS MET 0.16 5854 1 1 1 1 171 LYS LYS 0.16 5854 1 1 1 1 171 LYS ARG 0.15 5854 1 1 1 1 171 LYS TRP 0.14 5854 1 1 1 1 171 LYS GLU 0.12 5854 1 1 1 1 171 LYS HIS 0.11 5854 1 1 1 1 171 LYS GLN 0.06 5854 1 1 1 1 171 LYS VAL 0.04 5854 1 1 1 1 171 LYS ILE 0.01 5854 1 1 1 1 187 LYS TRP 0.19 5854 1 1 1 1 187 LYS VAL 0.14 5854 1 1 1 1 187 LYS GLU 0.13 5854 1 1 1 1 187 LYS ARG 0.12 5854 1 1 1 1 187 LYS ILE 0.12 5854 1 1 1 1 187 LYS HIS 0.08 5854 1 1 1 1 187 LYS GLN 0.05 5854 1 1 1 1 187 LYS LYS 0.05 5854 1 1 1 1 187 LYS MET 0.04 5854 1 1 1 1 187 LYS PRO 0.04 5854 1 1 1 1 271 TRP LEU 0.17 5854 1 1 1 1 271 TRP ARG 0.16 5854 1 1 1 1 271 TRP GLN 0.16 5854 1 1 1 1 271 TRP HIS 0.15 5854 1 1 1 1 271 TRP LYS 0.14 5854 1 1 1 1 271 TRP TRP 0.08 5854 1 1 1 1 271 TRP GLU 0.06 5854 1 1 1 1 271 TRP MET 0.02 5854 1 1 1 1 272 LYS LYS 0.17 5854 1 1 1 1 272 LYS TRP 0.15 5854 1 1 1 1 272 LYS MET 0.13 5854 1 1 1 1 272 LYS VAL 0.13 5854 1 1 1 1 272 LYS ARG 0.12 5854 1 1 1 1 272 LYS GLU 0.1 5854 1 1 1 1 272 LYS HIS 0.08 5854 1 1 1 1 272 LYS GLN 0.06 5854 1 1 1 1 272 LYS ILE 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5854 _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 5854 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 5854 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5854 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5854 _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_