data_AVS_bmrb_pdb_report_4078 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4078 _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 4078 1 1 1 1 9 ILE Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CB > CD1" 0.9970 4078 1 1 1 1 9 ILE . . . . . . "CG1 > CG2" 0.9944 4078 1 1 1 1 9 ILE . . . . . . "CG1 > CD1" 0.9935 4078 1 1 1 1 26 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4078 1 1 1 1 27 TYR Anomalous Indeterminable Consistent Consistent Anomalous Consistent . . 4078 1 1 1 1 40 THR 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 4078 1 1 1 1 9 ILE C 179.9 . 175.82 1.95 3.6411e-02 4078 1 1 1 1 9 ILE CA 67.3 . 61.59 2.78 3.9980e-02 4078 1 1 1 1 9 ILE CB 38.7 . 38.58 2.09 9.5421e-01 4078 1 1 1 1 9 ILE CG1 15.7 S 27.65 2.32 2.5929e-07 4078 1 1 1 1 9 ILE CG2 18.1 . 17.36 1.6 6.4372e-01 4078 1 1 1 1 9 ILE CD1 39.7 M 13.41 1.91 4.1735e-43 4078 1 1 1 1 9 ILE H 8.45 . 8.26 0.71 7.8900e-01 4078 1 1 1 1 9 ILE HA 3.18 . 4.2 0.56 6.8542e-02 4078 1 1 1 1 9 ILE HB 1.54 . 1.8 0.31 4.0163e-01 4078 1 1 1 1 9 ILE HD1 -0.30 S 0.7 0.3 8.5812e-04 4078 1 1 1 1 9 ILE N 119.3 . 121.6 4.72 6.2605e-01 4078 1 1 1 1 26 CYS C 176.1 . 174.78 1.99 5.0713e-01 4078 1 1 1 1 26 CYS CA 56.7 . 57.43 3.41 8.3049e-01 4078 1 1 1 1 26 CYS CB 33.2 . 34.15 6.77 8.8840e-01 4078 1 1 1 1 26 CYS H 11.17 M 8.42 0.66 3.0909e-05 4078 1 1 1 1 26 CYS HA 4.76 . 4.73 0.57 9.5803e-01 4078 1 1 1 1 26 CYS N 122.3 . 119.95 4.79 6.2371e-01 4078 1 1 1 1 27 TYR C 181.8 M 175.39 1.89 6.9502e-04 4078 1 1 1 1 27 TYR H 7.97 . 8.37 0.75 5.9380e-01 4078 1 1 1 1 27 TYR HA 4.14 . 4.63 0.56 3.8157e-01 4078 1 1 1 1 27 TYR N 131.2 . 120.79 4.69 2.6445e-02 4078 1 1 1 1 40 THR C 175.7 . 174.6 1.8 5.4113e-01 4078 1 1 1 1 40 THR CA 70.5 M 62.15 2.72 2.1416e-03 4078 1 1 1 1 40 THR CB 70.4 . 69.64 1.7 6.5483e-01 4078 1 1 1 1 40 THR CG2 22.7 . 21.44 1.39 3.6468e-01 4078 1 1 1 1 40 THR H 8.51 . 8.27 0.62 6.9868e-01 4078 1 1 1 1 40 THR HA 3.72 . 4.48 0.5 1.2851e-01 4078 1 1 1 1 40 THR HB 4.16 . 4.17 0.37 9.7844e-01 4078 1 1 1 1 40 THR HG2 0.92 . 1.16 0.28 3.9137e-01 4078 1 1 1 1 40 THR N 118.3 . 115.7 5.05 6.0666e-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 4078 1 1 1 1 9 ILE CYS 0.99 4078 1 1 1 1 26 CYS LYS 0.18 4078 1 1 1 1 26 CYS CYS 0.18 4078 1 1 1 1 26 CYS MET 0.18 4078 1 1 1 1 26 CYS GLN 0.17 4078 1 1 1 1 26 CYS ARG 0.06 4078 1 1 1 1 26 CYS TRP 0.06 4078 1 1 1 1 26 CYS HIS 0.06 4078 1 1 1 1 26 CYS GLU 0.04 4078 1 1 1 1 26 CYS VAL 0.02 4078 1 1 1 1 40 THR THR 0.98 4078 1 1 1 1 40 THR CYS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4078 _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 4078 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 4078 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4078 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4078 _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_