data_AVS_bmrb_pdb_report_4345 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4345 _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 4345 1 1 1 1 12 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4345 1 1 1 1 52 LYS Anomalous Suspicious 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 4345 1 1 1 1 12 LYS C 180.4 . 176.46 2.05 5.4612e-02 4345 1 1 1 1 12 LYS CA 59.7 . 56.84 2.25 2.0369e-01 4345 1 1 1 1 12 LYS CB 33.7 . 32.83 1.88 6.4353e-01 4345 1 1 1 1 12 LYS CG 26.3 . 24.91 1.31 2.8866e-01 4345 1 1 1 1 12 LYS H 7.83 . 8.22 0.64 5.4228e-01 4345 1 1 1 1 12 LYS HA 4.12 . 4.28 0.45 7.2217e-01 4345 1 1 1 1 12 LYS HB2 1.79 . 1.79 0.25 1.0000e+00 4345 1 1 1 1 12 LYS HB3 1.83 . 1.78 0.26 8.4750e-01 4345 1 1 1 1 12 LYS HG2 1.54 . 1.38 0.27 5.5345e-01 4345 1 1 1 1 12 LYS HG3 1.64 . 1.37 0.29 3.5184e-01 4345 1 1 1 1 12 LYS HD2 0.00 M 1.61 0.25 1.1947e-10 4345 1 1 1 1 12 LYS HE2 3.06 . 2.93 0.2 5.1569e-01 4345 1 1 1 1 12 LYS N 119.7 . 121.16 4.11 7.2242e-01 4345 1 1 1 1 52 LYS C 178.1 . 176.46 2.05 4.2371e-01 4345 1 1 1 1 52 LYS CA 61.4 . 56.84 2.25 4.2697e-02 4345 1 1 1 1 52 LYS CB 33.4 . 32.83 1.88 7.6174e-01 4345 1 1 1 1 52 LYS CG 31.3 M 24.91 1.31 1.0724e-06 4345 1 1 1 1 52 LYS H 8.44 . 8.22 0.64 7.3103e-01 4345 1 1 1 1 52 LYS HA 3.86 . 4.28 0.45 3.5065e-01 4345 1 1 1 1 52 LYS HB2 2.02 . 1.79 0.25 3.5757e-01 4345 1 1 1 1 52 LYS HB3 1.80 . 1.78 0.26 9.3868e-01 4345 1 1 1 1 52 LYS HG2 1.74 . 1.38 0.27 1.8242e-01 4345 1 1 1 1 52 LYS HG3 1.46 . 1.37 0.29 7.5630e-01 4345 1 1 1 1 52 LYS HD2 1.74 . 1.61 0.25 6.0306e-01 4345 1 1 1 1 52 LYS HE2 3.13 . 2.93 0.2 3.1731e-01 4345 1 1 1 1 52 LYS HE3 2.91 . 2.93 0.2 9.2034e-01 4345 1 1 1 1 52 LYS N 120.3 . 121.16 4.11 8.3426e-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 4345 1 1 1 1 12 LYS CYS 0.41 4345 1 1 1 1 12 LYS LYS 0.2 4345 1 1 1 1 12 LYS GLN 0.13 4345 1 1 1 1 12 LYS ARG 0.1 4345 1 1 1 1 12 LYS ILE 0.05 4345 1 1 1 1 12 LYS PRO 0.03 4345 1 1 1 1 12 LYS GLU 0.02 4345 1 1 1 1 12 LYS VAL 0.01 4345 1 1 1 1 12 LYS MET 0.01 4345 1 1 1 1 52 LYS CYS 0.56 4345 1 1 1 1 52 LYS MET 0.16 4345 1 1 1 1 52 LYS GLN 0.12 4345 1 1 1 1 52 LYS GLU 0.09 4345 1 1 1 1 52 LYS ILE 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4345 _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 4345 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 4345 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4345 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4345 _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_