data_AVS_bmrb_pdb_report_4731 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4731 _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 4731 1 1 1 1 11 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4731 1 1 1 1 29 GLN Anomalous Consistent 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 4731 1 1 1 1 11 LYS C 169.00 M 176.46 2.05 2.7367e-04 4731 1 1 1 1 11 LYS CA 51.78 . 56.84 2.25 2.4520e-02 4731 1 1 1 1 11 LYS CB 34.80 . 32.83 1.88 2.9470e-01 4731 1 1 1 1 11 LYS H 9.29 . 8.22 0.64 9.4549e-02 4731 1 1 1 1 11 LYS HA 5.14 . 4.28 0.45 5.5990e-02 4731 1 1 1 1 11 LYS HB2 1.49 . 1.79 0.25 2.3014e-01 4731 1 1 1 1 11 LYS N 118.43 . 121.16 4.11 5.0654e-01 4731 1 1 1 1 29 GLN C 169.82 M 176.39 1.96 8.0218e-04 4731 1 1 1 1 29 GLN CA 51.12 . 56.62 2.19 1.2025e-02 4731 1 1 1 1 29 GLN CB 30.86 . 29.1 1.97 3.7164e-01 4731 1 1 1 1 29 GLN H 7.39 . 8.22 0.62 1.8066e-01 4731 1 1 1 1 29 GLN HA 4.48 . 4.28 0.44 6.4944e-01 4731 1 1 1 1 29 GLN HB2 1.82 . 2.05 0.28 4.1140e-01 4731 1 1 1 1 29 GLN HG2 2.20 . 2.32 0.29 6.7903e-01 4731 1 1 1 1 29 GLN N 114.02 . 119.92 4.01 1.4120e-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 4731 1 1 1 1 11 LYS CYS 0.42 4731 1 1 1 1 11 LYS MET 0.2 4731 1 1 1 1 11 LYS GLN 0.09 4731 1 1 1 1 11 LYS PRO 0.09 4731 1 1 1 1 11 LYS LYS 0.07 4731 1 1 1 1 11 LYS GLU 0.04 4731 1 1 1 1 11 LYS HIS 0.02 4731 1 1 1 1 11 LYS TYR 0.01 4731 1 1 1 1 11 LYS TRP 0.01 4731 1 1 1 1 11 LYS ARG 0.01 4731 1 1 1 1 29 GLN PRO 0.55 4731 1 1 1 1 29 GLN CYS 0.14 4731 1 1 1 1 29 GLN HIS 0.07 4731 1 1 1 1 29 GLN MET 0.06 4731 1 1 1 1 29 GLN ARG 0.04 4731 1 1 1 1 29 GLN TRP 0.04 4731 1 1 1 1 29 GLN GLN 0.02 4731 1 1 1 1 29 GLN LYS 0.02 4731 1 1 1 1 29 GLN GLU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4731 _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 4731 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 4731 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4731 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4731 _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_