data_AVS_bmrb_pdb_report_4368 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4368 _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 27 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4368 1 1 1 1 74 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HE2" 0.9935 4368 1 1 1 1 74 LYS . . . . . . "HA > HE3" 0.9935 4368 1 1 1 2 1 DA UNSUPPORTED . . . . . . . 4368 1 1 1 2 2 DC UNSUPPORTED . . . . . . . 4368 1 1 1 2 3 DA UNSUPPORTED . . . . . . . 4368 1 1 1 2 4 DG UNSUPPORTED . . . . . . . 4368 1 1 1 2 5 DC UNSUPPORTED . . . . . . . 4368 1 1 1 2 6 DC UNSUPPORTED . . . . . . . 4368 1 1 1 2 7 DA UNSUPPORTED . . . . . . . 4368 1 1 1 2 8 DC UNSUPPORTED . . . . . . . 4368 1 1 1 2 9 DT UNSUPPORTED . . . . . . . 4368 1 1 1 2 10 DT UNSUPPORTED . . . . . . . 4368 1 1 1 2 11 DG UNSUPPORTED . . . . . . . 4368 1 1 1 2 12 DA UNSUPPORTED . . . . . . . 4368 1 1 1 2 13 DC UNSUPPORTED . . . . . . . 4368 1 1 1 2 14 DA UNSUPPORTED . . . . . . . 4368 1 1 1 2 15 DC UNSUPPORTED . . . . . . . 4368 1 1 1 2 16 DA UNSUPPORTED . . . . . . . 4368 1 1 1 3 1 DT UNSUPPORTED . . . . . . . 4368 1 1 1 3 2 DG UNSUPPORTED . . . . . . . 4368 1 1 1 3 3 DT UNSUPPORTED . . . . . . . 4368 1 1 1 3 4 DG UNSUPPORTED . . . . . . . 4368 1 1 1 3 5 DT UNSUPPORTED . . . . . . . 4368 1 1 1 3 6 DC UNSUPPORTED . . . . . . . 4368 1 1 1 3 7 DA UNSUPPORTED . . . . . . . 4368 1 1 1 3 8 DA UNSUPPORTED . . . . . . . 4368 1 1 1 3 9 DG UNSUPPORTED . . . . . . . 4368 1 1 1 3 10 DT UNSUPPORTED . . . . . . . 4368 1 1 1 3 11 DG UNSUPPORTED . . . . . . . 4368 1 1 1 3 12 DG UNSUPPORTED . . . . . . . 4368 1 1 1 3 13 DC UNSUPPORTED . . . . . . . 4368 1 1 1 3 14 DT UNSUPPORTED . . . . . . . 4368 1 1 1 3 15 DG UNSUPPORTED . . . . . . . 4368 1 1 1 3 16 DT UNSUPPORTED . . . . . . . 4368 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 27 LEU CA 58.70 . 55.65 2.21 1.6756e-01 4368 1 1 1 1 27 LEU CB 38.40 . 42.37 1.86 3.2809e-02 4368 1 1 1 1 27 LEU CG 25.90 . 26.77 1.25 4.8643e-01 4368 1 1 1 1 27 LEU CD1 23.40 . 24.73 1.71 4.3670e-01 4368 1 1 1 1 27 LEU CD2 23.00 . 24.1 1.78 5.3659e-01 4368 1 1 1 1 27 LEU H 7.64 . 8.22 0.65 3.7223e-01 4368 1 1 1 1 27 LEU HA 3.41 . 4.32 0.47 5.2847e-02 4368 1 1 1 1 27 LEU HB2 0.58 . 1.63 0.34 2.0135e-03 4368 1 1 1 1 27 LEU HB3 -1.23 A 1.57 0.36 7.3810e-15 4368 1 1 1 1 27 LEU HG 1.08 . 1.54 0.33 1.6334e-01 4368 1 1 1 1 27 LEU HD11 0.47 . 0.77 0.27 2.6652e-01 4368 1 1 1 1 27 LEU HD12 0.47 . 0.77 0.27 2.6652e-01 4368 1 1 1 1 27 LEU HD13 0.47 . 0.77 0.27 2.6652e-01 4368 1 1 1 1 27 LEU HD21 -0.50 S 0.76 0.28 6.7953e-06 4368 1 1 1 1 27 LEU HD22 -0.50 S 0.76 0.28 6.7953e-06 4368 1 1 1 1 27 LEU HD23 -0.50 S 0.76 0.28 6.7953e-06 4368 1 1 1 1 27 LEU N 122.30 . 121.98 4.07 9.3733e-01 4368 1 1 1 1 74 LYS CA 56.70 . 56.84 2.25 9.5039e-01 4368 1 1 1 1 74 LYS CB 32.90 . 32.83 1.88 9.7030e-01 4368 1 1 1 1 74 LYS CD 28.90 . 28.78 1.39 9.3120e-01 4368 1 1 1 1 74 LYS H 8.20 . 8.22 0.64 9.7507e-01 4368 1 1 1 1 74 LYS HA 4.27 . 4.28 0.45 9.8227e-01 4368 1 1 1 1 74 LYS HB2 1.77 . 1.79 0.25 9.3624e-01 4368 1 1 1 1 74 LYS HB3 1.77 . 1.78 0.26 9.6932e-01 4368 1 1 1 1 74 LYS HG2 1.42 . 1.38 0.27 8.8223e-01 4368 1 1 1 1 74 LYS HG3 0.91 . 1.37 0.29 1.1269e-01 4368 1 1 1 1 74 LYS HD2 1.65 . 1.61 0.25 8.7288e-01 4368 1 1 1 1 74 LYS HD3 1.53 . 1.61 0.25 7.4897e-01 4368 1 1 1 1 74 LYS HE2 4.62 A 2.93 0.2 2.9130e-17 4368 1 1 1 1 74 LYS HE3 4.62 A 2.93 0.2 2.9130e-17 4368 1 1 1 1 74 LYS N 122.00 . 121.16 4.11 8.3806e-01 4368 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 27 LEU CYS 0.81 4368 1 1 1 1 27 LEU LEU 0.17 4368 1 1 1 1 27 LEU VAL 0.01 4368 1 1 1 1 74 LYS LYS 0.26 4368 1 1 1 1 74 LYS CYS 0.24 4368 1 1 1 1 74 LYS GLN 0.23 4368 1 1 1 1 74 LYS ARG 0.12 4368 1 1 1 1 74 LYS MET 0.08 4368 1 1 1 1 74 LYS GLU 0.04 4368 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4368 _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 4368 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4368 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4368 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4368 _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_