data_AVS_bmrb_pdb_report_7382 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7382 _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 7382 1 1 1 1 70 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD1 > HA" 0.9976 7382 1 1 1 1 70 PHE . . . . . . "HD2 > HA" 0.9977 7382 1 1 1 1 70 PHE . . . . . . "HE1 > HA" 0.9973 7382 1 1 1 1 70 PHE . . . . . . "HE2 > HA" 0.9969 7382 1 1 1 1 70 PHE . . . . . . "HZ > HA" 0.9931 7382 1 1 1 1 70 PHE . . . . . . "HD1 > HB2" 0.9990 7382 1 1 1 1 70 PHE . . . . . . "HD2 > HB2" 0.9994 7382 1 1 1 1 70 PHE . . . . . . "HE1 > HB2" 0.9989 7382 1 1 1 1 70 PHE . . . . . . "HE2 > HB2" 1.0000 7382 1 1 1 1 70 PHE . . . . . . "HZ > HB2" 0.9986 7382 1 1 1 1 70 PHE . . . . . . "HD1 > HB3" 0.9995 7382 1 1 1 1 70 PHE . . . . . . "HD2 > HB3" 0.9994 7382 1 1 1 1 70 PHE . . . . . . "HE1 > HB3" 0.9984 7382 1 1 1 1 70 PHE . . . . . . "HE2 > HB3" 0.9994 7382 1 1 1 1 70 PHE . . . . . . "HZ > HB3" 0.9986 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 7382 1 1 1 1 70 PHE C 171.401 . 175.49 2.13 5.4894e-02 7382 1 1 1 1 70 PHE CA 55.727 . 58.25 2.73 3.5539e-01 7382 1 1 1 1 70 PHE CB 41.406 . 39.95 2.04 4.7540e-01 7382 1 1 1 1 70 PHE H 9.383 . 8.42 0.74 1.9314e-01 7382 1 1 1 1 70 PHE HA 4.581 . 4.62 0.58 9.4639e-01 7382 1 1 1 1 70 PHE HB2 2.867 . 2.99 0.37 7.3956e-01 7382 1 1 1 1 70 PHE HB3 2.815 . 2.97 0.38 6.8335e-01 7382 1 1 1 1 70 PHE HD1 0.000 M 6.91 0.82 3.5516e-17 7382 1 1 1 1 70 PHE HD2 0.000 M 6.89 0.86 1.1320e-15 7382 1 1 1 1 70 PHE HE1 0.000 M 6.95 0.82 2.3385e-17 7382 1 1 1 1 70 PHE HE2 0.000 M 6.94 0.86 7.0432e-16 7382 1 1 1 1 70 PHE HZ 0.000 M 6.92 0.8 5.1499e-18 7382 1 1 1 1 70 PHE N 128.393 . 120.69 4.18 6.5355e-02 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 7382 1 1 1 1 70 PHE LEU 0.2 7382 1 1 1 1 70 PHE LYS 0.18 7382 1 1 1 1 70 PHE ASP 0.17 7382 1 1 1 1 70 PHE PHE 0.11 7382 1 1 1 1 70 PHE CYS 0.11 7382 1 1 1 1 70 PHE TYR 0.09 7382 1 1 1 1 70 PHE ARG 0.06 7382 1 1 1 1 70 PHE ASN 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7382 _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 7382 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 7382 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7382 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7382 _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_