data_AVS_bmrb_pdb_report_11086 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11086 _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 59 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11086 1 1 1 1 118 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 11086 1 1 1 1 118 PHE . . . . . . "HA > HB3" 0.9955 11086 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 59 PHE C 168.998 A 175.49 2.13 2.3046e-03 11086 1 1 1 1 59 PHE CA 50.589 . 58.25 2.73 5.0125e-03 11086 1 1 1 1 59 PHE CB 36.659 . 39.95 2.04 1.0669e-01 11086 1 1 1 1 59 PHE CD1 132.228 . 131.38 1.38 5.3889e-01 11086 1 1 1 1 59 PHE CD2 132.228 . 131.33 1.48 5.4401e-01 11086 1 1 1 1 59 PHE CE1 127.689 . 130.48 1.29 3.0498e-02 11086 1 1 1 1 59 PHE CE2 127.689 . 130.6 0.97 2.6907e-03 11086 1 1 1 1 59 PHE CZ 126.212 . 129.11 1.68 8.4528e-02 11086 1 1 1 1 59 PHE H 8.160 . 8.42 0.74 7.2532e-01 11086 1 1 1 1 59 PHE HA 5.147 . 4.62 0.58 3.6355e-01 11086 1 1 1 1 59 PHE HB2 3.613 . 2.99 0.37 9.2223e-02 11086 1 1 1 1 59 PHE HB3 3.130 . 2.97 0.38 6.7372e-01 11086 1 1 1 1 59 PHE HD1 7.382 . 6.91 0.82 5.6488e-01 11086 1 1 1 1 59 PHE HD2 7.382 . 6.89 0.86 5.6726e-01 11086 1 1 1 1 59 PHE HE1 7.098 . 6.95 0.82 8.5677e-01 11086 1 1 1 1 59 PHE HE2 7.098 . 6.94 0.86 8.5423e-01 11086 1 1 1 1 59 PHE HZ 6.839 . 6.92 0.8 9.1935e-01 11086 1 1 1 1 59 PHE N 115.716 . 120.69 4.18 2.3407e-01 11086 1 1 1 1 118 PHE C 174.315 . 175.49 2.13 5.8119e-01 11086 1 1 1 1 118 PHE CA 59.357 . 58.25 2.73 6.8511e-01 11086 1 1 1 1 118 PHE CB 37.445 . 39.95 2.04 2.1947e-01 11086 1 1 1 1 118 PHE CD1 129.998 . 131.38 1.38 3.1661e-01 11086 1 1 1 1 118 PHE CD2 129.998 . 131.33 1.48 3.6812e-01 11086 1 1 1 1 118 PHE CE1 128.287 . 130.48 1.29 8.9131e-02 11086 1 1 1 1 118 PHE CE2 128.287 . 130.6 0.97 1.7101e-02 11086 1 1 1 1 118 PHE CZ 126.637 . 129.11 1.68 1.4101e-01 11086 1 1 1 1 118 PHE H 8.953 . 8.42 0.74 4.7136e-01 11086 1 1 1 1 118 PHE HA 2.633 A 4.62 0.58 6.1285e-04 11086 1 1 1 1 118 PHE HB2 2.971 . 2.99 0.37 9.5905e-01 11086 1 1 1 1 118 PHE HB3 2.652 . 2.97 0.38 4.0268e-01 11086 1 1 1 1 118 PHE HD1 7.047 . 6.91 0.82 8.6731e-01 11086 1 1 1 1 118 PHE HD2 7.047 . 6.89 0.86 8.5514e-01 11086 1 1 1 1 118 PHE HE1 7.236 . 6.95 0.82 7.2725e-01 11086 1 1 1 1 118 PHE HE2 7.236 . 6.94 0.86 7.3071e-01 11086 1 1 1 1 118 PHE HZ 7.439 . 6.92 0.8 5.1650e-01 11086 1 1 1 1 118 PHE N 120.415 . 120.69 4.18 9.4755e-01 11086 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 59 PHE CYS 0.94 11086 1 1 1 1 59 PHE PHE 0.03 11086 1 1 1 1 59 PHE TYR 0.01 11086 1 1 1 1 118 PHE CYS 0.78 11086 1 1 1 1 118 PHE PHE 0.2 11086 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11086 _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 11086 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11086 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11086 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11086 _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_