data_AVS_bmrb_pdb_report_5843 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5843 _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 5843 1 1 1 1 67 PHE Anomalous Consistent Consistent Consistent Anomalous 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 5843 1 1 1 1 67 PHE C 174.4 . 175.49 2.13 6.0883e-01 5843 1 1 1 1 67 PHE CA 56.4 . 58.25 2.73 4.9799e-01 5843 1 1 1 1 67 PHE CB 41.9 . 39.95 2.04 3.3913e-01 5843 1 1 1 1 67 PHE CD1 134.1 M 131.38 1.38 4.8722e-02 5843 1 1 1 1 67 PHE CE1 130.3 . 130.48 1.29 8.8903e-01 5843 1 1 1 1 67 PHE CZ 127.9 . 129.11 1.68 4.7138e-01 5843 1 1 1 1 67 PHE H 9.16 . 8.42 0.74 3.1731e-01 5843 1 1 1 1 67 PHE HA 4.73 . 4.62 0.58 8.4958e-01 5843 1 1 1 1 67 PHE HB2 3.26 . 2.99 0.37 4.6556e-01 5843 1 1 1 1 67 PHE HB3 2.79 . 2.97 0.38 6.3572e-01 5843 1 1 1 1 67 PHE HD1 7.51 . 6.91 0.82 4.6435e-01 5843 1 1 1 1 67 PHE HD2 7.51 . 6.89 0.86 4.7095e-01 5843 1 1 1 1 67 PHE HE1 7.21 . 6.95 0.82 7.5119e-01 5843 1 1 1 1 67 PHE HE2 7.21 . 6.94 0.86 7.5356e-01 5843 1 1 1 1 67 PHE HZ 7.21 . 6.92 0.8 7.1698e-01 5843 1 1 1 1 67 PHE N 123.9 . 120.69 4.18 4.4252e-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 5843 1 1 1 1 67 PHE TYR 0.51 5843 1 1 1 1 67 PHE PHE 0.46 5843 1 1 1 1 67 PHE GLY 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5843 _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 5843 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 5843 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5843 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5843 _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_