data_AVS_bmrb_pdb_report_5844 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5844 _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 5844 1 1 1 1 16 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB3" 0.9974 5844 1 1 1 1 65 LYS 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 5844 1 1 1 1 16 LYS C 175.183 . 176.46 2.05 5.3333e-01 5844 1 1 1 1 16 LYS CA 55.840 . 56.84 2.25 6.5672e-01 5844 1 1 1 1 16 LYS CB 34.524 . 32.83 1.88 3.6755e-01 5844 1 1 1 1 16 LYS CG 25.371 . 24.91 1.31 7.2491e-01 5844 1 1 1 1 16 LYS CD 29.625 . 28.78 1.39 5.4324e-01 5844 1 1 1 1 16 LYS CE 41.036 . 41.78 0.98 4.4774e-01 5844 1 1 1 1 16 LYS H 8.740 . 8.22 0.64 4.1651e-01 5844 1 1 1 1 16 LYS HA 5.017 . 4.28 0.45 1.0147e-01 5844 1 1 1 1 16 LYS HB2 1.347 . 1.79 0.25 7.6395e-02 5844 1 1 1 1 16 LYS HB3 1.672 . 1.78 0.26 6.7786e-01 5844 1 1 1 1 16 LYS HG2 1.058 . 1.38 0.27 2.3303e-01 5844 1 1 1 1 16 LYS HG3 0.877 . 1.37 0.29 8.9131e-02 5844 1 1 1 1 16 LYS HD2 1.087 . 1.61 0.25 3.6439e-02 5844 1 1 1 1 16 LYS HD3 1.087 . 1.61 0.25 3.6439e-02 5844 1 1 1 1 16 LYS HE2 2.033 S 2.93 0.2 7.2914e-06 5844 1 1 1 1 16 LYS HE3 1.431 M 2.93 0.2 6.6298e-14 5844 1 1 1 1 16 LYS N 125.158 . 121.16 4.11 3.3068e-01 5844 1 1 1 1 65 LYS C 175.936 . 176.46 2.05 7.9825e-01 5844 1 1 1 1 65 LYS CA 52.981 . 56.84 2.25 8.6325e-02 5844 1 1 1 1 65 LYS CB 34.777 . 32.83 1.88 3.0037e-01 5844 1 1 1 1 65 LYS CG 22.321 . 24.91 1.31 4.8117e-02 5844 1 1 1 1 65 LYS CD 28.363 . 28.78 1.39 7.6418e-01 5844 1 1 1 1 65 LYS CE 42.792 . 41.78 0.98 3.0177e-01 5844 1 1 1 1 65 LYS H 9.071 . 8.22 0.64 1.8362e-01 5844 1 1 1 1 65 LYS HA 5.210 . 4.28 0.45 3.8766e-02 5844 1 1 1 1 65 LYS HB2 1.118 . 1.79 0.25 7.1881e-03 5844 1 1 1 1 65 LYS HB3 0.449 S 1.78 0.26 3.0678e-07 5844 1 1 1 1 65 LYS HG2 0.968 . 1.38 0.27 1.2703e-01 5844 1 1 1 1 65 LYS HG3 0.746 . 1.37 0.29 3.1419e-02 5844 1 1 1 1 65 LYS HD2 0.173 M 1.61 0.25 9.0305e-09 5844 1 1 1 1 65 LYS HD3 -1.016 M 1.61 0.25 8.2796e-26 5844 1 1 1 1 65 LYS HE2 2.639 . 2.93 0.2 1.4567e-01 5844 1 1 1 1 65 LYS HE3 2.643 . 2.93 0.2 1.5129e-01 5844 1 1 1 1 65 LYS N 120.964 . 121.16 4.11 9.6196e-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 5844 1 1 1 1 16 LYS LYS 0.73 5844 1 1 1 1 16 LYS ARG 0.21 5844 1 1 1 1 16 LYS MET 0.05 5844 1 1 1 1 65 LYS ALA 0.39 5844 1 1 1 1 65 LYS LYS 0.23 5844 1 1 1 1 65 LYS GLY 0.16 5844 1 1 1 1 65 LYS ARG 0.15 5844 1 1 1 1 65 LYS MET 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5844 _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 5844 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 5844 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5844 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5844 _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_