data_AVS_bmrb_pdb_report_5912 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5912 _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 5912 1 1 1 1 43 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 5912 1 1 1 1 43 PHE C 179.527 . 175.49 2.13 5.8052e-02 5912 1 1 1 1 43 PHE CA 57.803 . 58.25 2.73 8.6994e-01 5912 1 1 1 1 43 PHE CB 36.845 . 39.95 2.04 1.2799e-01 5912 1 1 1 1 43 PHE CD2 129.867 . 131.33 1.48 3.2290e-01 5912 1 1 1 1 43 PHE CE2 131.954 . 130.6 0.97 1.6275e-01 5912 1 1 1 1 43 PHE CZ 130.114 . 129.11 1.68 5.5009e-01 5912 1 1 1 1 43 PHE H 8.363 . 8.42 0.74 9.3860e-01 5912 1 1 1 1 43 PHE HA 4.737 . 4.62 0.58 8.4013e-01 5912 1 1 1 1 43 PHE HB2 3.435 . 2.99 0.37 2.2909e-01 5912 1 1 1 1 43 PHE HB3 3.998 M 2.97 0.38 6.8250e-03 5912 1 1 1 1 43 PHE HD2 7.118 . 6.89 0.86 7.9092e-01 5912 1 1 1 1 43 PHE HE2 7.55 . 6.94 0.86 4.7814e-01 5912 1 1 1 1 43 PHE HZ 7.611 . 6.92 0.8 3.8773e-01 5912 1 1 1 1 43 PHE N 123.815 . 120.69 4.18 4.5470e-01 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 5912 1 1 1 1 43 PHE CYS 0.45 5912 1 1 1 1 43 PHE TYR 0.31 5912 1 1 1 1 43 PHE PHE 0.22 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5912 _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 5912 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 5912 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5912 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5912 _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_