data_AVS_bmrb_pdb_report_5668 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5668 _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 5668 1 1 1 1 150 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5668 1 1 1 1 175 HIS 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 5668 1 1 1 1 150 LYS C 181.7 M 176.46 2.05 1.0585e-02 5668 1 1 1 1 150 LYS CA 60.00 . 56.84 2.25 1.6019e-01 5668 1 1 1 1 150 LYS CB 31.96 . 32.83 1.88 6.4353e-01 5668 1 1 1 1 150 LYS CG 25.70 . 24.91 1.31 5.4647e-01 5668 1 1 1 1 150 LYS CD 29.39 . 28.78 1.39 6.6077e-01 5668 1 1 1 1 150 LYS CE 41.42 . 41.78 0.98 7.1336e-01 5668 1 1 1 1 150 LYS H 8.941 . 8.22 0.64 2.5993e-01 5668 1 1 1 1 150 LYS HA 4.157 . 4.28 0.45 7.8460e-01 5668 1 1 1 1 150 LYS HB2 1.856 . 1.79 0.25 7.9178e-01 5668 1 1 1 1 150 LYS HB3 1.856 . 1.78 0.26 7.7005e-01 5668 1 1 1 1 150 LYS HG2 1.303 . 1.38 0.27 7.7550e-01 5668 1 1 1 1 150 LYS HG3 1.656 . 1.37 0.29 3.2403e-01 5668 1 1 1 1 150 LYS HD2 1.586 . 1.61 0.25 9.2352e-01 5668 1 1 1 1 150 LYS HD3 1.586 . 1.61 0.25 9.2352e-01 5668 1 1 1 1 150 LYS HE2 2.918 . 2.93 0.2 9.5216e-01 5668 1 1 1 1 150 LYS HE3 2.918 . 2.93 0.2 9.5216e-01 5668 1 1 1 1 150 LYS N 123.1 . 121.16 4.11 6.3691e-01 5668 1 1 1 1 175 HIS C 175.4 . 175.19 2.14 9.2183e-01 5668 1 1 1 1 175 HIS CA 57.91 . 56.37 2.4 5.2109e-01 5668 1 1 1 1 175 HIS CB 30.35 . 29.95 2.15 8.5241e-01 5668 1 1 1 1 175 HIS CD2 123.848 . 119.84 3.3 2.2454e-01 5668 1 1 1 1 175 HIS CE1 137.758 . 136.05 3.58 6.3329e-01 5668 1 1 1 1 175 HIS H 7.895 . 8.25 0.74 6.3142e-01 5668 1 1 1 1 175 HIS HA 4.888 . 4.62 0.51 5.9924e-01 5668 1 1 1 1 175 HIS HB2 2.845 . 3.12 0.43 5.2248e-01 5668 1 1 1 1 175 HIS HB3 3.360 . 3.11 0.45 5.7851e-01 5668 1 1 1 1 175 HIS HD2 7.211 . 7.08 0.5 7.9332e-01 5668 1 1 1 1 175 HIS HE1 7.990 . 8.08 0.57 8.7454e-01 5668 1 1 1 1 175 HIS N 117.8 . 119.44 4.52 7.1673e-01 5668 1 1 1 1 175 HIS ND1 251.449 M 190.74 22.84 7.8603e-03 5668 1 1 1 1 175 HIS NE2 165.990 . 179.81 13.86 3.1871e-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 5668 1 1 1 1 150 LYS LYS 0.42 5668 1 1 1 1 150 LYS CYS 0.41 5668 1 1 1 1 150 LYS ARG 0.14 5668 1 1 1 1 150 LYS MET 0.01 5668 1 1 1 1 175 HIS TRP 0.39 5668 1 1 1 1 175 HIS CYS 0.33 5668 1 1 1 1 175 HIS HIS 0.27 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5668 _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 5668 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 5668 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5668 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5668 _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_