data_AVS_bmrb_pdb_report_5162 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5162 _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 5162 1 1 1 1 24 LYS Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5162 1 1 1 1 27 ILE 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 5162 1 1 1 1 24 LYS CA 63.2 M 56.84 2.25 4.7035e-03 5162 1 1 1 1 24 LYS CB 30.7 . 32.83 1.88 2.5722e-01 5162 1 1 1 1 24 LYS CG 26.5 . 24.91 1.31 2.2485e-01 5162 1 1 1 1 24 LYS CD 29.5 . 28.78 1.39 6.0447e-01 5162 1 1 1 1 24 LYS CE 41.5 . 41.78 0.98 7.7510e-01 5162 1 1 1 1 24 LYS H 7.95 . 8.22 0.64 6.7312e-01 5162 1 1 1 1 24 LYS HA 4.12 . 4.28 0.45 7.2217e-01 5162 1 1 1 1 24 LYS HB2 1.79 . 1.79 0.25 1.0000e+00 5162 1 1 1 1 24 LYS HB3 1.79 . 1.78 0.26 9.6932e-01 5162 1 1 1 1 24 LYS HG2 1.47 . 1.38 0.27 7.3888e-01 5162 1 1 1 1 24 LYS HG3 0.12 S 1.37 0.29 1.6300e-05 5162 1 1 1 1 24 LYS HD2 1.32 . 1.61 0.25 2.4605e-01 5162 1 1 1 1 24 LYS HD3 1.03 . 1.61 0.25 2.0341e-02 5162 1 1 1 1 24 LYS HE2 2.10 S 2.93 0.2 3.3248e-05 5162 1 1 1 1 24 LYS HE3 1.85 S 2.93 0.2 6.6641e-08 5162 1 1 1 1 24 LYS N 121.3 . 121.16 4.11 9.7283e-01 5162 1 1 1 1 27 ILE C 177.2 . 175.82 1.95 4.7914e-01 5162 1 1 1 1 27 ILE CA 66.6 . 61.59 2.78 7.1521e-02 5162 1 1 1 1 27 ILE CB 38.5 . 38.58 2.09 9.6947e-01 5162 1 1 1 1 27 ILE CG1 30.3 . 27.65 2.32 2.5335e-01 5162 1 1 1 1 27 ILE CG2 18.0 . 17.36 1.6 6.8916e-01 5162 1 1 1 1 27 ILE CD1 14.9 . 13.41 1.91 4.3533e-01 5162 1 1 1 1 27 ILE H 8.40 . 8.26 0.71 8.4368e-01 5162 1 1 1 1 27 ILE HA 3.55 . 4.2 0.56 2.4576e-01 5162 1 1 1 1 27 ILE HB 2.68 . 1.8 0.31 4.5296e-03 5162 1 1 1 1 27 ILE HG2 1.19 . 0.8 0.29 1.7868e-01 5162 1 1 1 1 27 ILE HG12 2.67 M 1.3 0.4 6.1480e-04 5162 1 1 1 1 27 ILE HG13 1.57 . 1.24 0.4 4.0937e-01 5162 1 1 1 1 27 ILE HD1 1.24 . 0.7 0.3 7.1861e-02 5162 1 1 1 1 27 ILE N 119.4 . 121.6 4.72 6.4114e-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 5162 1 1 1 1 24 LYS CYS 0.64 5162 1 1 1 1 24 LYS ARG 0.18 5162 1 1 1 1 24 LYS LYS 0.15 5162 1 1 1 1 24 LYS GLY 0.02 5162 1 1 1 1 27 ILE ILE 0.94 5162 1 1 1 1 27 ILE CYS 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5162 _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 5162 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 5162 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5162 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5162 _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_