data_AVS_bmrb_pdb_report_11100 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11100 _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 49 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11100 1 1 1 1 69 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11100 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 49 HIS C 180.426 A 175.19 2.14 1.4416e-02 11100 1 1 1 1 49 HIS CA 59.458 . 56.37 2.4 1.9821e-01 11100 1 1 1 1 49 HIS CB 31.235 . 29.95 2.15 5.5006e-01 11100 1 1 1 1 49 HIS CD2 119.764 . 119.84 3.3 9.8163e-01 11100 1 1 1 1 49 HIS H 9.168 . 8.25 0.74 2.1478e-01 11100 1 1 1 1 49 HIS HA 4.503 . 4.62 0.51 8.1855e-01 11100 1 1 1 1 49 HIS HB2 3.413 . 3.12 0.43 4.9562e-01 11100 1 1 1 1 49 HIS HB3 3.002 . 3.11 0.45 8.1033e-01 11100 1 1 1 1 49 HIS HD2 7.299 . 7.08 0.5 6.6139e-01 11100 1 1 1 1 49 HIS N 125.998 . 119.44 4.52 1.4681e-01 11100 1 1 1 1 69 LYS C 173.473 . 176.46 2.05 1.4510e-01 11100 1 1 1 1 69 LYS CA 55.865 . 56.84 2.25 6.6477e-01 11100 1 1 1 1 69 LYS CB 29.872 . 32.83 1.88 1.1563e-01 11100 1 1 1 1 69 LYS CG 25.087 . 24.91 1.31 8.9252e-01 11100 1 1 1 1 69 LYS CD 28.616 . 28.78 1.39 9.0608e-01 11100 1 1 1 1 69 LYS CE 42.395 . 41.78 0.98 5.3030e-01 11100 1 1 1 1 69 LYS H 7.265 . 8.22 0.64 1.3565e-01 11100 1 1 1 1 69 LYS HA 3.585 . 4.28 0.45 1.2248e-01 11100 1 1 1 1 69 LYS HB2 -0.494 A 1.79 0.25 6.4805e-20 11100 1 1 1 1 69 LYS HB3 -1.013 A 1.78 0.26 6.4414e-27 11100 1 1 1 1 69 LYS HG2 0.705 . 1.38 0.27 1.2419e-02 11100 1 1 1 1 69 LYS HG3 0.705 . 1.37 0.29 2.1842e-02 11100 1 1 1 1 69 LYS HD2 1.212 . 1.61 0.25 1.1138e-01 11100 1 1 1 1 69 LYS HD3 1.007 . 1.61 0.25 1.5865e-02 11100 1 1 1 1 69 LYS HE2 2.716 . 2.93 0.2 2.8462e-01 11100 1 1 1 1 69 LYS HE3 2.716 . 2.93 0.2 2.8462e-01 11100 1 1 1 1 69 LYS N 127.128 . 121.16 4.11 1.4648e-01 11100 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 49 HIS TRP 0.38 11100 1 1 1 1 49 HIS CYS 0.35 11100 1 1 1 1 49 HIS HIS 0.26 11100 1 1 1 1 69 LYS ARG 0.35 11100 1 1 1 1 69 LYS CYS 0.31 11100 1 1 1 1 69 LYS LYS 0.29 11100 1 1 1 1 69 LYS LEU 0.01 11100 1 1 1 1 69 LYS GLY 0.01 11100 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11100 _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 11100 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11100 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11100 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11100 _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_