data_AVS_bmrb_pdb_report_16082 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16082 _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 13 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16082 1 1 1 1 82 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16082 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 13 LEU C 175.407 . 176.97 2.09 4.5455e-01 16082 1 1 1 1 13 LEU CA 54.139 . 55.65 2.21 4.9416e-01 16082 1 1 1 1 13 LEU CB 46.374 . 42.37 1.86 3.1343e-02 16082 1 1 1 1 13 LEU CG 26.295 . 26.77 1.25 7.0395e-01 16082 1 1 1 1 13 LEU CD1 23.171 . 24.73 1.71 3.6193e-01 16082 1 1 1 1 13 LEU CD2 23.434 . 24.1 1.78 7.0829e-01 16082 1 1 1 1 13 LEU H 8.647 . 8.22 0.65 5.1123e-01 16082 1 1 1 1 13 LEU HA 4.382 . 4.32 0.47 8.9505e-01 16082 1 1 1 1 13 LEU HB2 0.530 . 1.63 0.34 1.2152e-03 16082 1 1 1 1 13 LEU HB3 1.073 . 1.57 0.36 1.6742e-01 16082 1 1 1 1 13 LEU HG 0.650 . 1.54 0.33 6.9974e-03 16082 1 1 1 1 13 LEU HD11 -1.306 A 0.77 0.27 1.4842e-14 16082 1 1 1 1 13 LEU HD12 -1.306 A 0.77 0.27 1.4842e-14 16082 1 1 1 1 13 LEU HD13 -1.306 A 0.77 0.27 1.4842e-14 16082 1 1 1 1 13 LEU HD21 0.220 . 0.76 0.28 5.3784e-02 16082 1 1 1 1 13 LEU HD22 0.220 . 0.76 0.28 5.3784e-02 16082 1 1 1 1 13 LEU HD23 0.220 . 0.76 0.28 5.3784e-02 16082 1 1 1 1 13 LEU N 125.806 . 121.98 4.07 3.4719e-01 16082 1 1 1 1 82 LYS C 174.244 . 176.46 2.05 2.7971e-01 16082 1 1 1 1 82 LYS CA 55.314 . 56.84 2.25 4.9763e-01 16082 1 1 1 1 82 LYS CB 36.251 . 32.83 1.88 6.8808e-02 16082 1 1 1 1 82 LYS CG 23.982 . 24.91 1.31 4.7870e-01 16082 1 1 1 1 82 LYS CD 28.599 . 28.78 1.39 8.9640e-01 16082 1 1 1 1 82 LYS CE 41.127 . 41.78 0.98 5.0520e-01 16082 1 1 1 1 82 LYS H 9.103 . 8.22 0.64 1.6768e-01 16082 1 1 1 1 82 LYS HA 4.800 . 4.28 0.45 2.4786e-01 16082 1 1 1 1 82 LYS HB2 0.696 S 1.79 0.25 1.2088e-05 16082 1 1 1 1 82 LYS HB3 0.970 . 1.78 0.26 1.8371e-03 16082 1 1 1 1 82 LYS HG2 0.724 . 1.38 0.27 1.5114e-02 16082 1 1 1 1 82 LYS HG3 0.763 . 1.37 0.29 3.6340e-02 16082 1 1 1 1 82 LYS HD2 0.043 A 1.61 0.25 3.6571e-10 16082 1 1 1 1 82 LYS HD3 0.302 S 1.61 0.25 1.6769e-07 16082 1 1 1 1 82 LYS HE2 1.797 S 2.93 0.2 1.4702e-08 16082 1 1 1 1 82 LYS HE3 1.907 S 2.93 0.2 3.1374e-07 16082 1 1 1 1 82 LYS N 121.097 . 121.16 4.11 9.8777e-01 16082 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 13 LEU GLY 0.4 16082 1 1 1 1 13 LEU CYS 0.28 16082 1 1 1 1 13 LEU LEU 0.25 16082 1 1 1 1 13 LEU ALA 0.05 16082 1 1 1 1 82 LYS CYS 0.59 16082 1 1 1 1 82 LYS LYS 0.33 16082 1 1 1 1 82 LYS ARG 0.04 16082 1 1 1 1 82 LYS MET 0.01 16082 1 1 1 1 82 LYS ALA 0.01 16082 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16082 _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 16082 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16082 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16082 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16082 _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_