data_AVS_bmrb_pdb_report_5537 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5537 _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 5537 1 1 1 1 26 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5537 1 1 1 1 52 LEU Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 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 5537 1 1 1 1 26 LYS C 181.73 M 176.46 2.05 1.0148e-02 5537 1 1 1 1 26 LYS CA 58.80 . 56.84 2.25 3.8369e-01 5537 1 1 1 1 26 LYS CB 32.94 . 32.83 1.88 9.5334e-01 5537 1 1 1 1 26 LYS CG 25.07 . 24.91 1.31 9.0279e-01 5537 1 1 1 1 26 LYS CD 29.46 . 28.78 1.39 6.2469e-01 5537 1 1 1 1 26 LYS CE 41.63 . 41.78 0.98 8.7835e-01 5537 1 1 1 1 26 LYS H 7.60 . 8.22 0.64 3.3267e-01 5537 1 1 1 1 26 LYS HA 4.22 . 4.28 0.45 8.9393e-01 5537 1 1 1 1 26 LYS HB2 2.00 . 1.79 0.25 4.0091e-01 5537 1 1 1 1 26 LYS HB3 2.00 . 1.78 0.26 3.9747e-01 5537 1 1 1 1 26 LYS HG2 1.71 . 1.38 0.27 2.2162e-01 5537 1 1 1 1 26 LYS HG3 1.53 . 1.37 0.29 5.8114e-01 5537 1 1 1 1 26 LYS HD2 1.83 . 1.61 0.25 3.7886e-01 5537 1 1 1 1 26 LYS HD3 1.75 . 1.61 0.25 5.7548e-01 5537 1 1 1 1 26 LYS HE2 3.03 . 2.93 0.2 6.1707e-01 5537 1 1 1 1 26 LYS HE3 3.03 . 2.93 0.2 6.1707e-01 5537 1 1 1 1 26 LYS N 113.86 . 121.16 4.11 7.5707e-02 5537 1 1 1 1 52 LEU C 175.52 . 176.97 2.09 4.8782e-01 5537 1 1 1 1 52 LEU CA 51.60 . 55.65 2.21 6.6865e-02 5537 1 1 1 1 52 LEU CB 41.80 . 42.37 1.86 7.5926e-01 5537 1 1 1 1 52 LEU CG 26.88 . 26.77 1.25 9.2988e-01 5537 1 1 1 1 52 LEU CD1 26.03 . 24.73 1.71 4.4712e-01 5537 1 1 1 1 52 LEU CD2 22.87 . 24.1 1.78 4.8956e-01 5537 1 1 1 1 52 LEU H 5.78 S 8.22 0.65 1.7414e-04 5537 1 1 1 1 52 LEU HA 4.33 . 4.32 0.47 9.8303e-01 5537 1 1 1 1 52 LEU HB2 0.80 . 1.63 0.34 1.4639e-02 5537 1 1 1 1 52 LEU HB3 0.80 . 1.57 0.36 3.2445e-02 5537 1 1 1 1 52 LEU HG 0.95 . 1.54 0.33 7.3796e-02 5537 1 1 1 1 52 LEU HD1 0.10 . 0.77 0.27 1.3084e-02 5537 1 1 1 1 52 LEU HD2 0.53 . 0.76 0.28 4.1140e-01 5537 1 1 1 1 52 LEU N 109.39 M 121.98 4.07 1.9790e-03 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 5537 1 1 1 1 26 LYS LYS 0.71 5537 1 1 1 1 26 LYS ARG 0.23 5537 1 1 1 1 26 LYS MET 0.04 5537 1 1 1 1 52 LEU LEU 0.81 5537 1 1 1 1 52 LEU ALA 0.12 5537 1 1 1 1 52 LEU ARG 0.03 5537 1 1 1 1 52 LEU GLY 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5537 _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 5537 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 5537 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5537 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5537 _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_