data_AVS_bmrb_pdb_report_11320 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11320 _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 89 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9955 11320 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 89 PHE C 175.838 . 175.49 2.13 8.7022e-01 11320 1 1 1 1 89 PHE CA 60.307 . 58.25 2.73 4.5116e-01 11320 1 1 1 1 89 PHE CB 37.775 . 39.95 2.04 2.8634e-01 11320 1 1 1 1 89 PHE CD1 131.630 . 131.38 1.38 8.5624e-01 11320 1 1 1 1 89 PHE CD2 131.630 . 131.33 1.48 8.3937e-01 11320 1 1 1 1 89 PHE CE1 130.175 . 130.48 1.29 8.1310e-01 11320 1 1 1 1 89 PHE CE2 130.175 . 130.6 0.97 6.6128e-01 11320 1 1 1 1 89 PHE CZ 130.173 . 129.11 1.68 5.2690e-01 11320 1 1 1 1 89 PHE H 8.194 . 8.42 0.74 7.6006e-01 11320 1 1 1 1 89 PHE HA 2.716 A 4.62 0.58 1.0280e-03 11320 1 1 1 1 89 PHE HB2 2.643 . 2.99 0.37 3.4833e-01 11320 1 1 1 1 89 PHE HB3 2.907 . 2.97 0.38 8.6832e-01 11320 1 1 1 1 89 PHE HD1 6.605 . 6.91 0.82 7.0993e-01 11320 1 1 1 1 89 PHE HD2 6.605 . 6.89 0.86 7.4035e-01 11320 1 1 1 1 89 PHE HE1 6.757 . 6.95 0.82 8.1392e-01 11320 1 1 1 1 89 PHE HE2 6.757 . 6.94 0.86 8.3149e-01 11320 1 1 1 1 89 PHE HZ 6.760 . 6.92 0.8 8.4148e-01 11320 1 1 1 1 89 PHE N 125.473 . 120.69 4.18 2.5252e-01 11320 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 89 PHE PHE 0.59 11320 1 1 1 1 89 PHE CYS 0.4 11320 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11320 _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 11320 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11320 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11320 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11320 _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_