data_AVS_bmrb_pdb_report_6456 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6456 _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 6456 1 1 1 1 29 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6456 1 1 1 1 40 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6456 1 1 1 1 60 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 6456 1 1 1 1 29 PHE CA 55.78 . 58.25 2.73 3.6559e-01 6456 1 1 1 1 29 PHE CB 40.38 . 39.95 2.04 8.3306e-01 6456 1 1 1 1 29 PHE CD1 134.48 M 131.38 1.38 2.4680e-02 6456 1 1 1 1 29 PHE CD2 134.48 . 131.33 1.48 3.3306e-02 6456 1 1 1 1 29 PHE CE1 131.55 . 130.48 1.29 4.0685e-01 6456 1 1 1 1 29 PHE CE2 131.55 . 130.6 0.97 3.2739e-01 6456 1 1 1 1 29 PHE CZ 128.43 . 129.11 1.68 6.8565e-01 6456 1 1 1 1 29 PHE H 8.58 . 8.42 0.74 8.2882e-01 6456 1 1 1 1 29 PHE HA 5.19 . 4.62 0.58 3.2573e-01 6456 1 1 1 1 29 PHE HB2 3.23 . 2.99 0.37 5.1657e-01 6456 1 1 1 1 29 PHE HB3 2.93 . 2.97 0.38 9.1617e-01 6456 1 1 1 1 29 PHE HD1 7.07 . 6.91 0.82 8.4530e-01 6456 1 1 1 1 29 PHE HD2 7.07 . 6.89 0.86 8.3421e-01 6456 1 1 1 1 29 PHE HE1 7.62 . 6.95 0.82 4.1389e-01 6456 1 1 1 1 29 PHE HE2 7.62 . 6.94 0.86 4.2912e-01 6456 1 1 1 1 29 PHE HZ 6.83 . 6.92 0.8 9.1043e-01 6456 1 1 1 1 29 PHE N 115.78 . 120.69 4.18 2.4014e-01 6456 1 1 1 1 40 GLU CA 55.81 . 57.42 2.19 4.6224e-01 6456 1 1 1 1 40 GLU CB 30.94 . 30.07 1.84 6.3634e-01 6456 1 1 1 1 40 GLU CG 34.61 . 36.01 1.51 3.5385e-01 6456 1 1 1 1 40 GLU H 8.85 . 8.34 0.61 4.0312e-01 6456 1 1 1 1 40 GLU HA 4.43 . 4.26 0.43 6.9259e-01 6456 1 1 1 1 40 GLU HB2 1.79 . 2.04 0.22 2.5580e-01 6456 1 1 1 1 40 GLU HB3 1.62 . 2.04 0.23 6.7837e-02 6456 1 1 1 1 40 GLU HG2 1.38 S 2.31 0.21 9.4859e-06 6456 1 1 1 1 40 GLU HG3 0.74 M 2.31 0.21 7.6508e-14 6456 1 1 1 1 40 GLU N 123.86 . 120.68 3.68 3.8752e-01 6456 1 1 1 1 60 SER CA 61.24 . 58.57 2.12 2.0787e-01 6456 1 1 1 1 60 SER CB 61.31 . 63.8 1.57 1.1274e-01 6456 1 1 1 1 60 SER H 7.70 . 8.29 0.62 3.4129e-01 6456 1 1 1 1 60 SER HA 2.66 S 4.51 0.43 1.6901e-05 6456 1 1 1 1 60 SER HB2 2.06 S 3.88 0.29 3.4770e-10 6456 1 1 1 1 60 SER HB3 1.49 M 3.87 0.31 1.6233e-14 6456 1 1 1 1 60 SER N 119.96 . 116.3 3.95 3.5414e-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 6456 1 1 1 1 29 PHE PHE 0.98 6456 1 1 1 1 40 GLU MET 0.31 6456 1 1 1 1 40 GLU GLU 0.27 6456 1 1 1 1 40 GLU GLN 0.26 6456 1 1 1 1 40 GLU LYS 0.13 6456 1 1 1 1 60 SER SER 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6456 _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 6456 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 6456 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6456 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6456 _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_