data_AVS_bmrb_pdb_report_4884 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4884 _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 4884 1 1 1 1 54 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4884 1 1 1 1 61 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 4884 1 1 1 1 54 PHE CA 53.91 . 58.25 2.73 1.1189e-01 4884 1 1 1 1 54 PHE CB 41.26 . 39.95 2.04 5.2077e-01 4884 1 1 1 1 54 PHE CD1 131.47 . 131.38 1.38 9.4800e-01 4884 1 1 1 1 54 PHE CD2 131.47 . 131.33 1.48 9.2464e-01 4884 1 1 1 1 54 PHE H 6.79 . 8.42 0.74 2.7616e-02 4884 1 1 1 1 54 PHE HA 4.78 . 4.62 0.58 7.8265e-01 4884 1 1 1 1 54 PHE HB2 1.86 . 2.99 0.37 2.2577e-03 4884 1 1 1 1 54 PHE HB3 0.57 M 2.97 0.38 2.6879e-10 4884 1 1 1 1 54 PHE HD1 6.38 . 6.91 0.82 5.1806e-01 4884 1 1 1 1 54 PHE HD2 6.38 . 6.89 0.86 5.5317e-01 4884 1 1 1 1 54 PHE HE1 7.24 . 6.95 0.82 7.2359e-01 4884 1 1 1 1 54 PHE HE2 7.24 . 6.94 0.86 7.2721e-01 4884 1 1 1 1 54 PHE N 121.94 . 120.69 4.18 7.6491e-01 4884 1 1 1 1 61 LYS CA 55.73 . 56.84 2.25 6.2178e-01 4884 1 1 1 1 61 LYS CB 35.33 . 32.83 1.88 1.8359e-01 4884 1 1 1 1 61 LYS CG 25.77 . 24.91 1.31 5.1151e-01 4884 1 1 1 1 61 LYS CD 28.49 . 28.78 1.39 8.3473e-01 4884 1 1 1 1 61 LYS CE 42.10 . 41.78 0.98 7.4402e-01 4884 1 1 1 1 61 LYS H 8.11 . 8.22 0.64 8.6354e-01 4884 1 1 1 1 61 LYS HA 4.77 . 4.28 0.45 2.7620e-01 4884 1 1 1 1 61 LYS HB2 1.45 . 1.79 0.25 1.7383e-01 4884 1 1 1 1 61 LYS HB3 0.99 . 1.78 0.26 2.3779e-03 4884 1 1 1 1 61 LYS HG2 1.31 . 1.38 0.27 7.9544e-01 4884 1 1 1 1 61 LYS HG3 0.69 . 1.37 0.29 1.9036e-02 4884 1 1 1 1 61 LYS HD2 0.96 . 1.61 0.25 9.3224e-03 4884 1 1 1 1 61 LYS HD3 0.03 M 1.61 0.25 2.6156e-10 4884 1 1 1 1 61 LYS HE2 2.72 . 2.93 0.2 2.9372e-01 4884 1 1 1 1 61 LYS HE3 2.44 . 2.93 0.2 1.4286e-02 4884 1 1 1 1 61 LYS N 122.31 . 121.16 4.11 7.7963e-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 4884 1 1 1 1 54 PHE PHE 0.43 4884 1 1 1 1 54 PHE TYR 0.3 4884 1 1 1 1 54 PHE CYS 0.25 4884 1 1 1 1 61 LYS CYS 0.4 4884 1 1 1 1 61 LYS LYS 0.35 4884 1 1 1 1 61 LYS ARG 0.22 4884 1 1 1 1 61 LYS GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4884 _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 4884 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 4884 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4884 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4884 _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_