data_AVS_bmrb_pdb_report_5337 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5337 _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 5337 1 1 1 1 40 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5337 1 1 1 1 85 SER 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 5337 1 1 1 1 40 PHE CA 60.32 . 58.25 2.73 4.4831e-01 5337 1 1 1 1 40 PHE CB 41.12 . 39.95 2.04 5.6629e-01 5337 1 1 1 1 40 PHE CD1 138.12 M 131.38 1.38 1.0392e-06 5337 1 1 1 1 40 PHE H 7.67 . 8.42 0.74 3.1082e-01 5337 1 1 1 1 40 PHE HA 4.68 . 4.62 0.58 9.1761e-01 5337 1 1 1 1 40 PHE HB2 3.14 . 2.99 0.37 6.8518e-01 5337 1 1 1 1 40 PHE HD1 6.86 . 6.91 0.82 9.5138e-01 5337 1 1 1 1 40 PHE HE1 7.05 . 6.95 0.82 9.0294e-01 5337 1 1 1 1 40 PHE HZ 7.46 . 6.92 0.8 4.9968e-01 5337 1 1 1 1 40 PHE N 120.86 . 120.69 4.18 9.6756e-01 5337 1 1 1 1 85 SER C 174.48 . 174.53 1.73 9.7694e-01 5337 1 1 1 1 85 SER CA 60.56 . 58.57 2.12 3.4790e-01 5337 1 1 1 1 85 SER CB 65.48 . 63.8 1.57 2.8459e-01 5337 1 1 1 1 85 SER H 7.04 . 8.29 0.62 4.3787e-02 5337 1 1 1 1 85 SER HA 5.46 . 4.51 0.43 2.7154e-02 5337 1 1 1 1 85 SER HB2 4.02 . 3.88 0.29 6.2927e-01 5337 1 1 1 1 85 SER HB3 3.93 . 3.87 0.31 8.4653e-01 5337 1 1 1 1 85 SER HG 11.36 M 5.33 1.16 2.0115e-07 5337 1 1 1 1 85 SER N 120.06 . 116.3 3.95 3.4115e-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 5337 1 1 1 1 40 PHE CYS 0.95 5337 1 1 1 1 40 PHE TYR 0.03 5337 1 1 1 1 85 SER SER 0.89 5337 1 1 1 1 85 SER THR 0.1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5337 _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 5337 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 5337 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5337 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5337 _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_