data_AVS_bmrb_pdb_report_16380 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16380 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 12 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 16380 1 1 1 1 52 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16380 1 1 1 1 75 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16380 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 12 ARG CA 58.420 . 56.95 2.41 5.4189e-01 16380 1 1 1 1 12 ARG CB 29.190 . 30.66 1.77 4.0625e-01 16380 1 1 1 1 12 ARG CG 26.924 . 27.31 1.65 8.1503e-01 16380 1 1 1 1 12 ARG CD 43.288 . 43.1 1.1 8.6430e-01 16380 1 1 1 1 12 ARG H 9.432 . 8.24 0.6 4.6959e-02 16380 1 1 1 1 12 ARG HA 2.029 A 4.27 0.44 3.5210e-07 16380 1 1 1 1 12 ARG HB2 1.295 . 1.79 0.28 7.7085e-02 16380 1 1 1 1 12 ARG HB3 1.642 . 1.78 0.28 6.2211e-01 16380 1 1 1 1 12 ARG HG2 1.598 . 1.58 0.27 9.4685e-01 16380 1 1 1 1 12 ARG HG3 1.092 . 1.58 0.27 7.0699e-02 16380 1 1 1 1 12 ARG HD2 2.396 . 3.13 0.23 1.4163e-03 16380 1 1 1 1 12 ARG HD3 2.516 . 3.13 0.22 5.2560e-03 16380 1 1 1 1 12 ARG N 120.863 . 120.61 3.9 9.4828e-01 16380 1 1 1 1 52 TRP CA 56.550 . 57.71 2.65 6.6158e-01 16380 1 1 1 1 52 TRP CB 32.300 . 30.16 2.19 3.2849e-01 16380 1 1 1 1 52 TRP CD1 130.410 A 126.16 1.76 1.5745e-02 16380 1 1 1 1 52 TRP CE3 120.588 . 120.38 1.5 8.8971e-01 16380 1 1 1 1 52 TRP CZ2 113.681 . 114.19 1.09 6.4052e-01 16380 1 1 1 1 52 TRP CZ3 120.777 . 121.57 1.76 6.5230e-01 16380 1 1 1 1 52 TRP CH2 123.117 . 123.75 1.34 6.3665e-01 16380 1 1 1 1 52 TRP H 9.564 . 8.35 0.84 1.4839e-01 16380 1 1 1 1 52 TRP HA 4.805 . 4.74 0.55 9.0592e-01 16380 1 1 1 1 52 TRP HB3 2.993 . 3.18 0.36 6.0345e-01 16380 1 1 1 1 52 TRP HD1 6.728 . 7.16 0.34 2.0387e-01 16380 1 1 1 1 52 TRP HE1 8.617 . 10.13 0.53 4.3075e-03 16380 1 1 1 1 52 TRP HE3 6.974 . 7.17 1.03 8.4908e-01 16380 1 1 1 1 52 TRP HZ2 7.366 . 7.14 0.89 7.9955e-01 16380 1 1 1 1 52 TRP HZ3 6.225 . 6.68 1.02 6.5554e-01 16380 1 1 1 1 52 TRP HH2 7.016 . 6.82 0.94 8.3483e-01 16380 1 1 1 1 52 TRP N 123.070 . 121.87 4.58 7.9331e-01 16380 1 1 1 1 52 TRP NE1 129.382 . 129.48 2.56 9.6946e-01 16380 1 1 1 1 75 LEU CA 58.230 . 55.65 2.21 2.4304e-01 16380 1 1 1 1 75 LEU CB 42.160 . 42.37 1.86 9.1011e-01 16380 1 1 1 1 75 LEU CG 19.262 A 26.77 1.25 1.8969e-09 16380 1 1 1 1 75 LEU CD1 24.936 . 24.73 1.71 9.0411e-01 16380 1 1 1 1 75 LEU CD2 24.517 . 24.1 1.78 8.1478e-01 16380 1 1 1 1 75 LEU H 8.162 . 8.22 0.65 9.2890e-01 16380 1 1 1 1 75 LEU HA 3.897 . 4.32 0.47 3.6812e-01 16380 1 1 1 1 75 LEU HB2 1.438 . 1.63 0.34 5.7227e-01 16380 1 1 1 1 75 LEU HB3 1.542 . 1.57 0.36 9.3801e-01 16380 1 1 1 1 75 LEU HG 0.724 . 1.54 0.33 1.3409e-02 16380 1 1 1 1 75 LEU HD11 0.492 . 0.77 0.27 3.0318e-01 16380 1 1 1 1 75 LEU HD12 0.492 . 0.77 0.27 3.0318e-01 16380 1 1 1 1 75 LEU HD13 0.492 . 0.77 0.27 3.0318e-01 16380 1 1 1 1 75 LEU HD21 0.546 . 0.76 0.28 4.4470e-01 16380 1 1 1 1 75 LEU HD22 0.546 . 0.76 0.28 4.4470e-01 16380 1 1 1 1 75 LEU HD23 0.546 . 0.76 0.28 4.4470e-01 16380 1 1 1 1 75 LEU N 120.230 . 121.98 4.07 6.6721e-01 16380 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 12 ARG ARG 0.41 16380 1 1 1 1 12 ARG CYS 0.34 16380 1 1 1 1 12 ARG LYS 0.11 16380 1 1 1 1 12 ARG GLY 0.06 16380 1 1 1 1 12 ARG LEU 0.05 16380 1 1 1 1 52 TRP CYS 0.7 16380 1 1 1 1 52 TRP TRP 0.2 16380 1 1 1 1 52 TRP HIS 0.09 16380 1 1 1 1 75 LEU CYS 0.85 16380 1 1 1 1 75 LEU ALA 0.08 16380 1 1 1 1 75 LEU GLY 0.04 16380 1 1 1 1 75 LEU ARG 0.01 16380 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16380 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 16380 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16380 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16380 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16380 _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_