data_AVS_bmrb_pdb_report_7070 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7070 _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 7070 1 1 1 1 25 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7070 1 1 1 1 88 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 7070 1 1 1 1 25 PHE C 177.353 . 175.49 2.13 3.8177e-01 7070 1 1 1 1 25 PHE CA 60.588 . 58.25 2.73 3.9177e-01 7070 1 1 1 1 25 PHE CB 40.928 . 39.95 2.04 6.3165e-01 7070 1 1 1 1 25 PHE CD1 134.381 M 131.38 1.38 2.9657e-02 7070 1 1 1 1 25 PHE CE1 131.850 . 130.48 1.29 2.8823e-01 7070 1 1 1 1 25 PHE H 7.939 . 8.42 0.74 5.1569e-01 7070 1 1 1 1 25 PHE HA 4.516 . 4.62 0.58 8.5769e-01 7070 1 1 1 1 25 PHE HB2 2.710 . 2.99 0.37 4.4920e-01 7070 1 1 1 1 25 PHE HB3 3.547 . 2.97 0.38 1.2891e-01 7070 1 1 1 1 25 PHE HD1 7.849 . 6.91 0.82 2.5216e-01 7070 1 1 1 1 25 PHE HD2 7.849 . 6.89 0.86 2.6480e-01 7070 1 1 1 1 25 PHE HE1 7.272 . 6.95 0.82 6.9455e-01 7070 1 1 1 1 25 PHE HE2 7.272 . 6.94 0.86 6.9946e-01 7070 1 1 1 1 25 PHE N 111.305 . 120.69 4.18 2.4754e-02 7070 1 1 1 1 88 PHE C 172.312 . 175.49 2.13 1.3569e-01 7070 1 1 1 1 88 PHE CA 52.222 . 58.25 2.73 2.7240e-02 7070 1 1 1 1 88 PHE CB 37.288 . 39.95 2.04 1.9193e-01 7070 1 1 1 1 88 PHE CD1 134.024 M 131.38 1.38 5.5373e-02 7070 1 1 1 1 88 PHE CE1 134.499 M 130.48 1.29 1.8363e-03 7070 1 1 1 1 88 PHE H 6.030 . 8.42 0.74 1.2391e-03 7070 1 1 1 1 88 PHE HA 4.508 . 4.62 0.58 8.4688e-01 7070 1 1 1 1 88 PHE HB2 2.393 . 2.99 0.37 1.0663e-01 7070 1 1 1 1 88 PHE HB3 2.502 . 2.97 0.38 2.1811e-01 7070 1 1 1 1 88 PHE HD1 6.716 . 6.91 0.82 8.1298e-01 7070 1 1 1 1 88 PHE HD2 6.716 . 6.89 0.86 8.3966e-01 7070 1 1 1 1 88 PHE HE1 6.986 . 6.95 0.82 9.6498e-01 7070 1 1 1 1 88 PHE HE2 6.986 . 6.94 0.86 9.5734e-01 7070 1 1 1 1 88 PHE N 108.544 . 120.69 4.18 3.6638e-03 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 7070 1 1 1 1 25 PHE TYR 0.5 7070 1 1 1 1 25 PHE CYS 0.35 7070 1 1 1 1 25 PHE PHE 0.13 7070 1 1 1 1 88 PHE CYS 0.74 7070 1 1 1 1 88 PHE TYR 0.24 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7070 _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 7070 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 7070 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7070 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7070 _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_