data_AVS_bmrb_pdb_report_11107 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11107 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 29 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11107 1 1 1 1 37 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11107 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 29 LYS C 174.240 . 176.46 2.05 2.7884e-01 11107 1 1 1 1 29 LYS CA 54.268 . 56.84 2.25 2.5299e-01 11107 1 1 1 1 29 LYS CB 29.368 . 32.83 1.88 6.5550e-02 11107 1 1 1 1 29 LYS CG 23.186 . 24.91 1.31 1.8816e-01 11107 1 1 1 1 29 LYS CD 28.617 . 28.78 1.39 9.0665e-01 11107 1 1 1 1 29 LYS CE 41.931 . 41.78 0.98 8.7755e-01 11107 1 1 1 1 29 LYS H 7.917 . 8.22 0.64 6.3590e-01 11107 1 1 1 1 29 LYS HA 4.142 . 4.28 0.45 7.5910e-01 11107 1 1 1 1 29 LYS HB2 0.749 S 1.79 0.25 3.1272e-05 11107 1 1 1 1 29 LYS HB3 -0.661 A 1.78 0.26 6.0883e-21 11107 1 1 1 1 29 LYS HG2 0.492 . 1.38 0.27 1.0058e-03 11107 1 1 1 1 29 LYS HG3 0.492 . 1.37 0.29 2.4652e-03 11107 1 1 1 1 29 LYS HD2 0.887 . 1.61 0.25 3.8280e-03 11107 1 1 1 1 29 LYS HD3 0.498 S 1.61 0.25 8.6674e-06 11107 1 1 1 1 29 LYS HE2 2.157 S 2.93 0.2 1.1109e-04 11107 1 1 1 1 29 LYS HE3 1.778 S 2.93 0.2 8.4114e-09 11107 1 1 1 1 29 LYS N 127.815 . 121.16 4.11 1.0540e-01 11107 1 1 1 1 37 HIS C 180.388 A 175.19 2.14 1.5142e-02 11107 1 1 1 1 37 HIS CA 59.121 . 56.37 2.4 2.5169e-01 11107 1 1 1 1 37 HIS CB 30.938 . 29.95 2.15 6.4585e-01 11107 1 1 1 1 37 HIS CD2 119.824 . 119.84 3.3 9.9613e-01 11107 1 1 1 1 37 HIS CE1 139.255 . 136.05 3.58 3.7065e-01 11107 1 1 1 1 37 HIS H 9.282 . 8.25 0.74 1.6314e-01 11107 1 1 1 1 37 HIS HA 4.635 . 4.62 0.51 9.7654e-01 11107 1 1 1 1 37 HIS HB2 3.370 . 3.12 0.43 5.6097e-01 11107 1 1 1 1 37 HIS HB3 2.965 . 3.11 0.45 7.4728e-01 11107 1 1 1 1 37 HIS HD2 7.287 . 7.08 0.5 6.7887e-01 11107 1 1 1 1 37 HIS HE1 7.846 . 8.08 0.57 6.8142e-01 11107 1 1 1 1 37 HIS N 126.545 . 119.44 4.52 1.1597e-01 11107 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 29 LYS CYS 0.36 11107 1 1 1 1 29 LYS ARG 0.34 11107 1 1 1 1 29 LYS LYS 0.18 11107 1 1 1 1 29 LYS LEU 0.05 11107 1 1 1 1 29 LYS ALA 0.04 11107 1 1 1 1 29 LYS GLY 0.01 11107 1 1 1 1 37 HIS TRP 0.38 11107 1 1 1 1 37 HIS CYS 0.33 11107 1 1 1 1 37 HIS HIS 0.28 11107 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11107 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 11107 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11107 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11107 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11107 _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_