data_AVS_bmrb_pdb_report_5404 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5404 _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 5404 1 1 1 1 39 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5404 1 1 1 1 60 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5404 1 1 1 1 143 MET 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 5404 1 1 1 1 39 TYR C 180.470 M 175.39 1.89 7.1918e-03 5404 1 1 1 1 39 TYR CA 60.023 . 58.02 2.64 4.4803e-01 5404 1 1 1 1 39 TYR CB 37.081 . 39.16 2.23 3.5119e-01 5404 1 1 1 1 39 TYR H 8.545 . 8.37 0.75 8.1550e-01 5404 1 1 1 1 39 TYR HA 4.613 . 4.63 0.56 9.7578e-01 5404 1 1 1 1 39 TYR HB2 2.875 . 2.91 0.37 9.2464e-01 5404 1 1 1 1 39 TYR HB3 3.176 . 2.91 0.37 4.7219e-01 5404 1 1 1 1 39 TYR HD1 7.149 . 6.87 0.65 6.6776e-01 5404 1 1 1 1 39 TYR HD2 7.159 . 6.86 0.68 6.6015e-01 5404 1 1 1 1 39 TYR N 115.834 . 120.79 4.69 2.9064e-01 5404 1 1 1 1 60 ILE C 175.098 . 175.82 1.95 7.1119e-01 5404 1 1 1 1 60 ILE CA 59.870 . 61.59 2.78 5.3611e-01 5404 1 1 1 1 60 ILE CB 45.309 M 38.58 2.09 1.2836e-03 5404 1 1 1 1 60 ILE CG1 28.790 . 27.65 2.32 6.2316e-01 5404 1 1 1 1 60 ILE CG2 17.682 . 17.36 1.6 8.4050e-01 5404 1 1 1 1 60 ILE CD1 15.955 . 13.41 1.91 1.8271e-01 5404 1 1 1 1 60 ILE H 8.729 . 8.26 0.71 5.0889e-01 5404 1 1 1 1 60 ILE HA 4.630 . 4.2 0.56 4.4257e-01 5404 1 1 1 1 60 ILE HB 1.517 . 1.8 0.31 3.6129e-01 5404 1 1 1 1 60 ILE HG2 1.098 . 0.8 0.29 3.0414e-01 5404 1 1 1 1 60 ILE HG12 1.529 . 1.3 0.4 5.6698e-01 5404 1 1 1 1 60 ILE HG13 1.230 . 1.24 0.4 9.8006e-01 5404 1 1 1 1 60 ILE HD1 0.694 . 0.7 0.3 9.8404e-01 5404 1 1 1 1 60 ILE N 122.437 . 121.6 4.72 8.5925e-01 5404 1 1 1 1 143 MET C 177.518 . 176.3 2.13 5.6744e-01 5404 1 1 1 1 143 MET CA 55.050 . 56.16 2.34 6.3524e-01 5404 1 1 1 1 143 MET CB 30.675 . 32.9 2.23 3.1840e-01 5404 1 1 1 1 143 MET CG 33.080 . 32.07 1.45 4.8608e-01 5404 1 1 1 1 143 MET H 5.393 M 8.26 0.6 1.7675e-06 5404 1 1 1 1 143 MET HA 4.009 . 4.39 0.46 4.0752e-01 5404 1 1 1 1 143 MET HB2 1.538 . 2.03 0.38 1.9541e-01 5404 1 1 1 1 143 MET HB3 2.056 . 2.01 0.36 8.9833e-01 5404 1 1 1 1 143 MET HG2 1.683 . 2.44 0.36 3.5485e-02 5404 1 1 1 1 143 MET N 115.602 . 120.1 3.88 2.4634e-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 5404 1 1 1 1 39 TYR CYS 0.25 5404 1 1 1 1 39 TYR ILE 0.24 5404 1 1 1 1 39 TYR TYR 0.18 5404 1 1 1 1 39 TYR GLU 0.14 5404 1 1 1 1 39 TYR PHE 0.11 5404 1 1 1 1 39 TYR VAL 0.01 5404 1 1 1 1 39 TYR MET 0.01 5404 1 1 1 1 39 TYR LYS 0.01 5404 1 1 1 1 60 ILE GLY 0.62 5404 1 1 1 1 60 ILE CYS 0.35 5404 1 1 1 1 60 ILE ILE 0.01 5404 1 1 1 1 143 MET CYS 0.27 5404 1 1 1 1 143 MET GLN 0.24 5404 1 1 1 1 143 MET MET 0.22 5404 1 1 1 1 143 MET LYS 0.16 5404 1 1 1 1 143 MET GLU 0.05 5404 1 1 1 1 143 MET ARG 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5404 _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 5404 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 5404 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5404 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5404 _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_