data_AVS_bmrb_pdb_report_5459 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5459 _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 5459 1 1 1 1 23 PHE Anomalous Suspicious 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 5459 1 1 1 1 23 PHE C 176.63 . 175.49 2.13 5.9250e-01 5459 1 1 1 1 23 PHE CA 56.38 . 58.25 2.73 4.9336e-01 5459 1 1 1 1 23 PHE CB 40.91 . 39.95 2.04 6.3793e-01 5459 1 1 1 1 23 PHE CG 132.19 M 138.35 1.12 3.7979e-08 5459 1 1 1 1 23 PHE CD1 131.24 . 131.38 1.38 9.1919e-01 5459 1 1 1 1 23 PHE CD2 132.19 . 131.33 1.48 5.6119e-01 5459 1 1 1 1 23 PHE CE1 132.19 . 130.48 1.29 1.8498e-01 5459 1 1 1 1 23 PHE CE2 129.82 . 130.6 0.97 4.2133e-01 5459 1 1 1 1 23 PHE H 8.70 . 8.42 0.74 7.0515e-01 5459 1 1 1 1 23 PHE HA 5.32 . 4.62 0.58 2.2747e-01 5459 1 1 1 1 23 PHE HB2 2.88 . 2.99 0.37 7.6624e-01 5459 1 1 1 1 23 PHE HB3 2.75 . 2.97 0.38 5.6262e-01 5459 1 1 1 1 23 PHE HD1 7.23 . 6.91 0.82 6.9636e-01 5459 1 1 1 1 23 PHE HD2 7.23 . 6.89 0.86 6.9259e-01 5459 1 1 1 1 23 PHE HE1 7.31 . 6.95 0.82 6.6064e-01 5459 1 1 1 1 23 PHE HE2 7.31 . 6.94 0.86 6.6703e-01 5459 1 1 1 1 23 PHE HZ 7.25 . 6.92 0.8 6.7997e-01 5459 1 1 1 1 23 PHE N 122.77 . 120.69 4.18 6.1876e-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 5459 1 1 1 1 23 PHE CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5459 _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 5459 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 5459 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5459 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5459 _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_