data_AVS_bmrb_pdb_report_11147 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11147 _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 64 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 11147 1 1 1 1 64 LYS . . . . . . "HE2 > HB3" 0.9957 11147 1 1 1 1 67 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11147 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 64 LYS C 176.604 . 176.46 2.05 9.4400e-01 11147 1 1 1 1 64 LYS CA 57.206 . 56.84 2.25 8.7078e-01 11147 1 1 1 1 64 LYS CB 30.814 . 32.83 1.88 2.8357e-01 11147 1 1 1 1 64 LYS CG 24.031 . 24.91 1.31 5.0223e-01 11147 1 1 1 1 64 LYS CD 26.865 . 28.78 1.39 1.6830e-01 11147 1 1 1 1 64 LYS CE 39.730 . 41.78 0.98 3.6453e-02 11147 1 1 1 1 64 LYS H 8.036 . 8.22 0.64 7.7373e-01 11147 1 1 1 1 64 LYS HA 4.065 . 4.28 0.45 6.3281e-01 11147 1 1 1 1 64 LYS HB2 1.665 . 1.79 0.25 6.1707e-01 11147 1 1 1 1 64 LYS HB3 1.461 . 1.78 0.26 2.1985e-01 11147 1 1 1 1 64 LYS HG2 -0.109 S 1.38 0.27 3.4915e-08 11147 1 1 1 1 64 LYS HG3 0.916 . 1.37 0.29 1.1746e-01 11147 1 1 1 1 64 LYS HD2 0.703 S 1.61 0.25 2.8563e-04 11147 1 1 1 1 64 LYS HD3 0.773 S 1.61 0.25 8.1397e-04 11147 1 1 1 1 64 LYS HE2 1.158 A 2.93 0.2 8.0014e-19 11147 1 1 1 1 64 LYS HE3 1.825 S 2.93 0.2 3.2949e-08 11147 1 1 1 1 64 LYS N 116.673 . 121.16 4.11 2.7495e-01 11147 1 1 1 1 67 PHE C 176.134 . 175.49 2.13 7.6239e-01 11147 1 1 1 1 67 PHE CA 58.483 . 58.25 2.73 9.3199e-01 11147 1 1 1 1 67 PHE CB 36.474 . 39.95 2.04 8.8396e-02 11147 1 1 1 1 67 PHE CD1 129.717 . 131.38 1.38 2.2818e-01 11147 1 1 1 1 67 PHE CD2 129.717 . 131.33 1.48 2.7577e-01 11147 1 1 1 1 67 PHE CE1 129.958 . 130.48 1.29 6.8573e-01 11147 1 1 1 1 67 PHE CE2 129.958 . 130.6 0.97 5.0806e-01 11147 1 1 1 1 67 PHE CZ 128.326 . 129.11 1.68 6.4074e-01 11147 1 1 1 1 67 PHE H 7.218 . 8.42 0.74 1.0431e-01 11147 1 1 1 1 67 PHE HA 4.373 . 4.62 0.58 6.7021e-01 11147 1 1 1 1 67 PHE HB2 3.299 . 2.99 0.37 4.0364e-01 11147 1 1 1 1 67 PHE HB3 4.028 A 2.97 0.38 5.3658e-03 11147 1 1 1 1 67 PHE HD1 7.519 . 6.91 0.82 4.5767e-01 11147 1 1 1 1 67 PHE HD2 7.519 . 6.89 0.86 4.6454e-01 11147 1 1 1 1 67 PHE HE1 7.655 . 6.95 0.82 3.8992e-01 11147 1 1 1 1 67 PHE HE2 7.655 . 6.94 0.86 4.0575e-01 11147 1 1 1 1 67 PHE HZ 7.738 . 6.92 0.8 3.0654e-01 11147 1 1 1 1 67 PHE N 119.545 . 120.69 4.18 7.8414e-01 11147 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 64 LYS CYS 0.78 11147 1 1 1 1 64 LYS LYS 0.14 11147 1 1 1 1 64 LYS ARG 0.04 11147 1 1 1 1 64 LYS MET 0.01 11147 1 1 1 1 64 LYS LEU 0.01 11147 1 1 1 1 67 PHE CYS 0.67 11147 1 1 1 1 67 PHE PHE 0.32 11147 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11147 _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 11147 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11147 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11147 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11147 _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_