data_AVS_bmrb_pdb_report_11516 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11516 _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 80 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9993 11516 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 80 PHE C 178.025 . 175.42 1.99 1.9052e-01 11516 1 1 1 1 80 PHE CA 55.194 . 58.08 2.57 2.6146e-01 11516 1 1 1 1 80 PHE CB 41.115 . 39.99 2.09 5.9039e-01 11516 1 1 1 1 80 PHE CD1 132.471 . 131.58 1.18 4.5020e-01 11516 1 1 1 1 80 PHE CD2 132.471 . 131.63 1.12 4.5272e-01 11516 1 1 1 1 80 PHE CE1 130.880 . 130.71 1.3 8.9596e-01 11516 1 1 1 1 80 PHE CE2 130.880 . 130.76 1.13 9.1543e-01 11516 1 1 1 1 80 PHE CZ 128.381 . 129.21 1.43 5.6210e-01 11516 1 1 1 1 80 PHE H 3.549 A 8.36 0.72 2.3579e-11 11516 1 1 1 1 80 PHE HA 4.973 . 4.63 0.57 5.4734e-01 11516 1 1 1 1 80 PHE HB2 2.782 . 3 0.37 5.5573e-01 11516 1 1 1 1 80 PHE HB3 1.156 S 2.93 0.4 9.2072e-06 11516 1 1 1 1 80 PHE HD1 7.323 . 7.06 0.31 3.9622e-01 11516 1 1 1 1 80 PHE HD2 7.323 . 7.06 0.31 3.9622e-01 11516 1 1 1 1 80 PHE HE1 7.451 . 7.08 0.31 2.3139e-01 11516 1 1 1 1 80 PHE HE2 7.451 . 7.08 0.32 2.4630e-01 11516 1 1 1 1 80 PHE HZ 7.360 . 7 0.42 3.9137e-01 11516 1 1 1 1 80 PHE N 114.878 . 120.45 4.18 1.8253e-01 11516 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 80 PHE PHE 0.77 11516 1 1 1 1 80 PHE CYS 0.22 11516 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11516 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 11516 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11516 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11516 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11516 _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_