data_AVS_bmrb_pdb_report_6469 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6469 _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 6469 1 1 1 1 12 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6469 1 1 1 1 49 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 6469 1 1 1 1 49 LYS . . . . . . "HE3 > HB2" 0.9970 6469 1 1 1 1 49 LYS . . . . . . "HE3 > HB3" 0.9974 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 6469 1 1 1 1 12 PHE C 175.921 . 175.49 2.13 8.3965e-01 6469 1 1 1 1 12 PHE CA 59.559 . 58.25 2.73 6.3159e-01 6469 1 1 1 1 12 PHE CB 38.742 . 39.95 2.04 5.5375e-01 6469 1 1 1 1 12 PHE H 8.315 . 8.42 0.74 8.8717e-01 6469 1 1 1 1 12 PHE HA 2.412 M 4.62 0.58 1.4072e-04 6469 1 1 1 1 12 PHE HB2 2.230 . 2.99 0.37 3.9970e-02 6469 1 1 1 1 12 PHE HB3 2.230 . 2.97 0.38 5.1491e-02 6469 1 1 1 1 12 PHE HD1 6.346 . 6.91 0.82 4.9158e-01 6469 1 1 1 1 12 PHE HD2 6.346 . 6.89 0.86 5.2702e-01 6469 1 1 1 1 12 PHE HE1 7.127 . 6.95 0.82 8.2910e-01 6469 1 1 1 1 12 PHE HE2 7.127 . 6.94 0.86 8.2786e-01 6469 1 1 1 1 12 PHE HZ 7.280 . 6.92 0.8 6.5271e-01 6469 1 1 1 1 12 PHE N 115.537 . 120.69 4.18 2.1766e-01 6469 1 1 1 1 49 LYS C 178.212 . 176.46 2.05 3.9275e-01 6469 1 1 1 1 49 LYS CA 56.295 . 56.84 2.25 8.0861e-01 6469 1 1 1 1 49 LYS CB 33.598 . 32.83 1.88 6.8290e-01 6469 1 1 1 1 49 LYS CG 25.583 . 24.91 1.31 6.0743e-01 6469 1 1 1 1 49 LYS CD 28.765 . 28.78 1.39 9.9139e-01 6469 1 1 1 1 49 LYS CE 42.377 . 41.78 0.98 5.4240e-01 6469 1 1 1 1 49 LYS H 8.671 . 8.22 0.64 4.8100e-01 6469 1 1 1 1 49 LYS HA 4.528 . 4.28 0.45 5.8156e-01 6469 1 1 1 1 49 LYS HB2 2.061 . 1.79 0.25 2.7836e-01 6469 1 1 1 1 49 LYS HB3 1.404 . 1.78 0.26 1.4813e-01 6469 1 1 1 1 49 LYS HG2 0.904 . 1.38 0.27 7.7907e-02 6469 1 1 1 1 49 LYS HG3 -0.031 S 1.37 0.29 1.3583e-06 6469 1 1 1 1 49 LYS HD2 0.894 . 1.61 0.25 4.1833e-03 6469 1 1 1 1 49 LYS HD3 0.702 S 1.61 0.25 2.8123e-04 6469 1 1 1 1 49 LYS HE2 1.803 S 2.93 0.2 1.7506e-08 6469 1 1 1 1 49 LYS HE3 1.353 M 2.93 0.2 3.1454e-15 6469 1 1 1 1 49 LYS N 125.013 . 121.16 4.11 3.4852e-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 6469 1 1 1 1 12 PHE TYR 0.32 6469 1 1 1 1 12 PHE ILE 0.29 6469 1 1 1 1 12 PHE PHE 0.29 6469 1 1 1 1 12 PHE GLU 0.04 6469 1 1 1 1 12 PHE LEU 0.01 6469 1 1 1 1 12 PHE ASP 0.01 6469 1 1 1 1 49 LYS LYS 0.59 6469 1 1 1 1 49 LYS ARG 0.36 6469 1 1 1 1 49 LYS GLY 0.02 6469 1 1 1 1 49 LYS MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6469 _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 6469 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 6469 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6469 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6469 _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_