data_AVS_bmrb_pdb_report_17022 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17022 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 47 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 17022 1 1 1 1 110 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17022 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 47 LYS C 177.551 . 176.46 2.05 5.9459e-01 17022 1 1 1 1 47 LYS CA 60.792 . 56.84 2.25 7.9013e-02 17022 1 1 1 1 47 LYS CB 32.306 . 32.83 1.88 7.8046e-01 17022 1 1 1 1 47 LYS CG 24.244 . 24.91 1.31 6.1117e-01 17022 1 1 1 1 47 LYS CD 27.566 . 28.78 1.39 3.8246e-01 17022 1 1 1 1 47 LYS CE 40.311 . 41.78 0.98 1.3388e-01 17022 1 1 1 1 47 LYS H 8.165 . 8.22 0.64 9.3152e-01 17022 1 1 1 1 47 LYS HA 2.843 . 4.28 0.45 1.4064e-03 17022 1 1 1 1 47 LYS HB2 0.404 S 1.79 0.25 2.9564e-08 17022 1 1 1 1 47 LYS HB3 -0.076 S 1.78 0.26 9.4381e-13 17022 1 1 1 1 47 LYS HG2 -0.241 S 1.38 0.27 1.9287e-09 17022 1 1 1 1 47 LYS HG3 -1.261 A 1.37 0.29 1.1641e-19 17022 1 1 1 1 47 LYS HD2 -1.179 A 1.61 0.25 6.6936e-29 17022 1 1 1 1 47 LYS HD3 -1.266 A 1.61 0.25 1.2594e-30 17022 1 1 1 1 47 LYS HE2 0.606 A 2.93 0.2 3.2614e-31 17022 1 1 1 1 47 LYS HE3 0.074 A 2.93 0.2 2.9160e-46 17022 1 1 1 1 47 LYS N 120.931 . 121.16 4.11 9.5557e-01 17022 1 1 1 1 110 PHE C 175.676 . 175.49 2.13 9.3041e-01 17022 1 1 1 1 110 PHE CA 60.960 . 58.25 2.73 3.2087e-01 17022 1 1 1 1 110 PHE CB 35.900 . 39.95 2.04 4.7112e-02 17022 1 1 1 1 110 PHE CD1 131.979 . 131.38 1.38 6.6425e-01 17022 1 1 1 1 110 PHE CE1 129.187 . 130.48 1.29 3.1619e-01 17022 1 1 1 1 110 PHE CZ 127.214 . 129.11 1.68 2.5908e-01 17022 1 1 1 1 110 PHE H 6.568 . 8.42 0.74 1.2325e-02 17022 1 1 1 1 110 PHE HA 3.036 . 4.62 0.58 6.3136e-03 17022 1 1 1 1 110 PHE HB2 0.329 A 2.99 0.37 6.3900e-13 17022 1 1 1 1 110 PHE HB3 2.059 . 2.97 0.38 1.6513e-02 17022 1 1 1 1 110 PHE HD1 5.421 . 6.91 0.82 6.9393e-02 17022 1 1 1 1 110 PHE HD2 5.421 . 6.89 0.86 8.7610e-02 17022 1 1 1 1 110 PHE HE1 6.408 . 6.95 0.82 5.0863e-01 17022 1 1 1 1 110 PHE HE2 6.408 . 6.94 0.86 5.3618e-01 17022 1 1 1 1 110 PHE HZ 6.697 . 6.92 0.8 7.8044e-01 17022 1 1 1 1 110 PHE N 114.751 . 120.69 4.18 1.5537e-01 17022 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 47 LYS LYS 0.83 17022 1 1 1 1 47 LYS ARG 0.13 17022 1 1 1 1 47 LYS MET 0.02 17022 1 1 1 1 110 PHE PHE 0.59 17022 1 1 1 1 110 PHE TYR 0.35 17022 1 1 1 1 110 PHE TRP 0.04 17022 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17022 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 17022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17022 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17022 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17022 _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_