data_AVS_bmrb_pdb_report_5950 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5950 _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 5950 1 1 1 1 36 LYS Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5950 1 1 1 1 49 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9940 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 5950 1 1 1 1 36 LYS C 176.622 . 176.46 2.05 9.3701e-01 5950 1 1 1 1 36 LYS CA 57.029 . 56.84 2.25 9.3306e-01 5950 1 1 1 1 36 LYS CB 32.437 . 32.83 1.88 8.3442e-01 5950 1 1 1 1 36 LYS CG 24.604 . 24.91 1.31 8.1530e-01 5950 1 1 1 1 36 LYS CD 27.635 . 28.78 1.39 4.1009e-01 5950 1 1 1 1 36 LYS CE 43.038 . 41.78 0.98 1.9926e-01 5950 1 1 1 1 36 LYS H 8.950 . 8.22 0.64 2.5403e-01 5950 1 1 1 1 36 LYS HA 3.243 . 4.28 0.45 2.1198e-02 5950 1 1 1 1 36 LYS HB2 1.512 . 1.79 0.25 2.6614e-01 5950 1 1 1 1 36 LYS HB3 1.512 . 1.78 0.26 3.0265e-01 5950 1 1 1 1 36 LYS HG2 0.956 . 1.38 0.27 1.1633e-01 5950 1 1 1 1 36 LYS HG3 0.102 S 1.37 0.29 1.2288e-05 5950 1 1 1 1 36 LYS HD2 0.935 . 1.61 0.25 6.9339e-03 5950 1 1 1 1 36 LYS HD3 0.670 S 1.61 0.25 1.6991e-04 5950 1 1 1 1 36 LYS HE2 2.751 . 2.93 0.2 3.7079e-01 5950 1 1 1 1 36 LYS HE3 2.537 . 2.93 0.2 4.9414e-02 5950 1 1 1 1 36 LYS HZ 7.046 . 7.52 0.36 1.8795e-01 5950 1 1 1 1 36 LYS N 131.346 . 121.16 4.11 1.3199e-02 5950 1 1 1 1 36 LYS NZ 32.092 M 71.86 52.41 4.4798e-01 5950 1 1 1 1 49 LYS C 173.569 . 176.46 2.05 1.5847e-01 5950 1 1 1 1 49 LYS CA 53.392 . 56.84 2.25 1.2541e-01 5950 1 1 1 1 49 LYS CB 35.657 . 32.83 1.88 1.3265e-01 5950 1 1 1 1 49 LYS CG 25.157 . 24.91 1.31 8.5045e-01 5950 1 1 1 1 49 LYS CD 28.645 . 28.78 1.39 9.2263e-01 5950 1 1 1 1 49 LYS CE 42.326 . 41.78 0.98 5.7743e-01 5950 1 1 1 1 49 LYS H 7.444 . 8.22 0.64 2.2532e-01 5950 1 1 1 1 49 LYS HA 4.377 . 4.28 0.45 8.2933e-01 5950 1 1 1 1 49 LYS HB2 1.698 . 1.79 0.25 7.1287e-01 5950 1 1 1 1 49 LYS HB3 1.595 . 1.78 0.26 4.7675e-01 5950 1 1 1 1 49 LYS HG2 1.315 . 1.38 0.27 8.0976e-01 5950 1 1 1 1 49 LYS HG3 1.217 . 1.37 0.29 5.9779e-01 5950 1 1 1 1 49 LYS HD2 1.508 . 1.61 0.25 6.8327e-01 5950 1 1 1 1 49 LYS HD3 1.337 . 1.61 0.25 2.7483e-01 5950 1 1 1 1 49 LYS HZ 2.843 M 7.52 0.36 1.3642e-38 5950 1 1 1 1 49 LYS N 119.631 . 121.16 4.11 7.0988e-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 5950 1 1 1 1 36 LYS ARG 0.49 5950 1 1 1 1 36 LYS LYS 0.42 5950 1 1 1 1 36 LYS GLY 0.05 5950 1 1 1 1 36 LYS MET 0.01 5950 1 1 1 1 49 LYS LYS 0.6 5950 1 1 1 1 49 LYS ARG 0.32 5950 1 1 1 1 49 LYS GLY 0.04 5950 1 1 1 1 49 LYS MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5950 _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 5950 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 5950 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5950 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5950 _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_