data_AVS_bmrb_pdb_report_6539 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6539 _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 6539 1 1 1 1 25 ILE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6539 1 1 1 1 65 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CD1 > CZ2" 1.0000 6539 1 1 1 1 65 TRP . . . . . . "CH2 > CZ2" 0.9900 6539 1 1 1 1 91 LEU Anomalous Suspicious 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 6539 1 1 1 1 25 ILE CA 61.863 . 61.59 2.78 9.2177e-01 6539 1 1 1 1 25 ILE CB 37.307 . 38.58 2.09 5.4246e-01 6539 1 1 1 1 25 ILE CG2 28.201 M 17.36 1.6 1.2387e-11 6539 1 1 1 1 25 ILE CD1 18.119 . 13.41 1.91 1.3684e-02 6539 1 1 1 1 25 ILE H 8.586 . 8.26 0.71 6.4612e-01 6539 1 1 1 1 25 ILE HA 4.018 . 4.2 0.56 7.4518e-01 6539 1 1 1 1 25 ILE HB 1.807 . 1.8 0.31 9.8198e-01 6539 1 1 1 1 25 ILE HG2 1.063 . 0.8 0.29 3.6446e-01 6539 1 1 1 1 25 ILE HG12 1.665 . 1.3 0.4 3.6151e-01 6539 1 1 1 1 25 ILE HG13 1.665 . 1.24 0.4 2.8801e-01 6539 1 1 1 1 25 ILE HD1 0.882 . 0.7 0.3 5.4407e-01 6539 1 1 1 1 25 ILE N 123.703 . 121.6 4.72 6.5592e-01 6539 1 1 1 1 65 TRP CA 53.025 . 57.71 2.65 7.7074e-02 6539 1 1 1 1 65 TRP CB 33.328 . 30.16 2.19 1.4802e-01 6539 1 1 1 1 65 TRP CD1 118.822 M 126.16 1.76 3.0551e-05 6539 1 1 1 1 65 TRP CE3 119.017 . 120.38 1.5 3.6353e-01 6539 1 1 1 1 65 TRP CZ2 123.759 M 114.19 1.09 1.6508e-18 6539 1 1 1 1 65 TRP CZ3 121.348 . 121.57 1.76 8.9962e-01 6539 1 1 1 1 65 TRP CH2 114.868 M 123.75 1.34 3.3944e-11 6539 1 1 1 1 65 TRP H 9.168 . 8.35 0.84 3.3015e-01 6539 1 1 1 1 65 TRP HA 5.509 . 4.74 0.55 1.6206e-01 6539 1 1 1 1 65 TRP HB2 2.972 . 3.22 0.36 4.9089e-01 6539 1 1 1 1 65 TRP HB3 3.176 . 3.18 0.36 9.9113e-01 6539 1 1 1 1 65 TRP HD1 7.167 . 7.16 0.34 9.8357e-01 6539 1 1 1 1 65 TRP HE1 10.462 . 10.13 0.53 5.3104e-01 6539 1 1 1 1 65 TRP HE3 7.126 . 7.17 1.03 9.6593e-01 6539 1 1 1 1 65 TRP HZ2 7.470 . 7.14 0.89 7.1080e-01 6539 1 1 1 1 65 TRP HZ3 6.761 . 6.68 1.02 9.3671e-01 6539 1 1 1 1 65 TRP HH2 7.554 . 6.82 0.94 4.3489e-01 6539 1 1 1 1 65 TRP N 119.001 . 121.87 4.58 5.3104e-01 6539 1 1 1 1 65 TRP NE1 130.330 . 129.48 2.56 7.3987e-01 6539 1 1 1 1 91 LEU CB 29.697 M 42.37 1.86 9.5292e-12 6539 1 1 1 1 91 LEU H 8.198 . 8.22 0.65 9.7300e-01 6539 1 1 1 1 91 LEU N 120.125 . 121.98 4.07 6.4855e-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 6539 1 1 1 1 25 ILE CYS 0.99 6539 1 1 1 1 65 TRP CYS 0.99 6539 1 1 1 1 91 LEU HIS 0.16 6539 1 1 1 1 91 LEU GLU 0.14 6539 1 1 1 1 91 LEU TRP 0.14 6539 1 1 1 1 91 LEU GLN 0.13 6539 1 1 1 1 91 LEU ARG 0.1 6539 1 1 1 1 91 LEU CYS 0.09 6539 1 1 1 1 91 LEU LYS 0.09 6539 1 1 1 1 91 LEU ILE 0.06 6539 1 1 1 1 91 LEU PRO 0.03 6539 1 1 1 1 91 LEU VAL 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6539 _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 6539 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 6539 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6539 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6539 _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_