data_AVS_bmrb_pdb_report_5130 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5130 _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 5130 1 1 1 1 97 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 5130 1 1 1 1 97 LYS . . . . . . "HE3 > HB2" 0.9970 5130 1 1 1 1 97 LYS . . . . . . "HE2 > HG2" 0.9988 5130 1 1 1 1 97 LYS . . . . . . "HE3 > HG2" 0.9993 5130 1 1 1 1 97 LYS . . . . . . "HE2 > HG3" 0.9987 5130 1 1 1 1 97 LYS . . . . . . "HE3 > HG3" 0.9993 5130 1 1 1 1 97 LYS . . . . . . "HE2 > HD2" 0.9981 5130 1 1 1 1 97 LYS . . . . . . "HE3 > HD2" 0.9989 5130 1 1 1 1 97 LYS . . . . . . "HE2 > HD3" 0.9989 5130 1 1 1 1 97 LYS . . . . . . "HE3 > HD3" 0.9989 5130 1 1 1 1 119 ARG Anomalous Consistent Consistent Anomalous Consistent 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 5130 1 1 1 1 97 LYS CA 60.219 . 56.84 2.25 1.3315e-01 5130 1 1 1 1 97 LYS CB 33.231 . 32.83 1.88 8.3109e-01 5130 1 1 1 1 97 LYS H 7.968 . 8.22 0.64 6.9377e-01 5130 1 1 1 1 97 LYS HA 3.646 . 4.28 0.45 1.5887e-01 5130 1 1 1 1 97 LYS HB2 1.647 . 1.79 0.25 5.6732e-01 5130 1 1 1 1 97 LYS HG2 1.309 . 1.38 0.27 7.9258e-01 5130 1 1 1 1 97 LYS HG3 1.123 . 1.37 0.29 3.9437e-01 5130 1 1 1 1 97 LYS HD2 2.221 . 1.61 0.25 1.4525e-02 5130 1 1 1 1 97 LYS HD3 1.964 . 1.61 0.25 1.5678e-01 5130 1 1 1 1 97 LYS HE2 -0.42 M 2.93 0.2 5.6626e-63 5130 1 1 1 1 97 LYS HE3 0.008 M 2.93 0.2 2.4252e-48 5130 1 1 1 1 97 LYS N 114.307 . 121.16 4.11 9.5436e-02 5130 1 1 1 1 119 ARG CA 54.01 . 56.95 2.41 2.2250e-01 5130 1 1 1 1 119 ARG CB 32.581 . 30.66 1.77 2.7778e-01 5130 1 1 1 1 119 ARG H 7.444 . 8.24 0.6 1.8462e-01 5130 1 1 1 1 119 ARG HA 4.585 . 4.27 0.44 4.7405e-01 5130 1 1 1 1 119 ARG HB2 2.936 S 1.79 0.28 4.2609e-05 5130 1 1 1 1 119 ARG HB3 2.766 S 1.78 0.28 4.2923e-04 5130 1 1 1 1 119 ARG HG2 1.769 . 1.58 0.27 4.8393e-01 5130 1 1 1 1 119 ARG HG3 1.78 . 1.58 0.27 4.5885e-01 5130 1 1 1 1 119 ARG HD2 4.288 M 3.13 0.23 4.7839e-07 5130 1 1 1 1 119 ARG N 116.716 . 120.61 3.9 3.1806e-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 5130 1 1 1 1 97 LYS VAL 0.24 5130 1 1 1 1 97 LYS CYS 0.23 5130 1 1 1 1 97 LYS LYS 0.1 5130 1 1 1 1 97 LYS TRP 0.08 5130 1 1 1 1 97 LYS GLN 0.07 5130 1 1 1 1 97 LYS MET 0.07 5130 1 1 1 1 97 LYS ARG 0.04 5130 1 1 1 1 97 LYS PRO 0.03 5130 1 1 1 1 97 LYS GLU 0.03 5130 1 1 1 1 97 LYS HIS 0.02 5130 1 1 1 1 97 LYS ILE 0.01 5130 1 1 1 1 119 ARG MET 0.22 5130 1 1 1 1 119 ARG CYS 0.2 5130 1 1 1 1 119 ARG LYS 0.15 5130 1 1 1 1 119 ARG HIS 0.1 5130 1 1 1 1 119 ARG GLN 0.09 5130 1 1 1 1 119 ARG ARG 0.09 5130 1 1 1 1 119 ARG TRP 0.07 5130 1 1 1 1 119 ARG GLU 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5130 _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 5130 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 5130 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5130 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5130 _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_