data_AVS_bmrb_pdb_report_10314 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10314 _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 10 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 10314 1 1 1 1 14 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10314 1 1 1 1 17 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10314 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 10 LYS C 172.955 . 176.46 2.05 8.7311e-02 10314 1 1 1 1 10 LYS CA 56.905 . 56.84 2.25 9.7695e-01 10314 1 1 1 1 10 LYS CB 36.226 . 32.83 1.88 7.0859e-02 10314 1 1 1 1 10 LYS CG 25.169 . 24.91 1.31 8.4327e-01 10314 1 1 1 1 10 LYS CD 28.941 . 28.78 1.39 9.0779e-01 10314 1 1 1 1 10 LYS CE 40.277 . 41.78 0.98 1.2511e-01 10314 1 1 1 1 10 LYS H 7.380 . 8.22 0.64 1.8935e-01 10314 1 1 1 1 10 LYS HA 4.244 . 4.28 0.45 9.3624e-01 10314 1 1 1 1 10 LYS HB2 1.476 . 1.79 0.25 2.0912e-01 10314 1 1 1 1 10 LYS HB3 0.987 . 1.78 0.26 2.2884e-03 10314 1 1 1 1 10 LYS HG2 0.063 S 1.38 0.27 1.0729e-06 10314 1 1 1 1 10 LYS HG3 0.964 . 1.37 0.29 1.6151e-01 10314 1 1 1 1 10 LYS HD2 -0.256 A 1.61 0.25 8.3935e-14 10314 1 1 1 1 10 LYS HD3 0.913 . 1.61 0.25 5.3035e-03 10314 1 1 1 1 10 LYS HE2 1.620 S 2.93 0.2 5.7537e-11 10314 1 1 1 1 10 LYS HE3 1.015 A 2.93 0.2 1.0186e-21 10314 1 1 1 1 10 LYS N 118.228 . 121.16 4.11 4.7561e-01 10314 1 1 1 1 14 LEU C 176.192 . 176.97 2.09 7.0971e-01 10314 1 1 1 1 14 LEU CA 55.195 . 55.65 2.21 8.3688e-01 10314 1 1 1 1 14 LEU CB 47.245 . 42.37 1.86 8.7681e-03 10314 1 1 1 1 14 LEU CG 26.721 . 26.77 1.25 9.6873e-01 10314 1 1 1 1 14 LEU CD1 23.124 . 24.73 1.71 3.4764e-01 10314 1 1 1 1 14 LEU CD2 23.689 . 24.1 1.78 8.1739e-01 10314 1 1 1 1 14 LEU H 9.315 . 8.22 0.65 9.2063e-02 10314 1 1 1 1 14 LEU HA 4.527 . 4.32 0.47 6.5963e-01 10314 1 1 1 1 14 LEU HB2 1.181 . 1.63 0.34 1.8664e-01 10314 1 1 1 1 14 LEU HB3 0.682 . 1.57 0.36 1.3638e-02 10314 1 1 1 1 14 LEU HG 0.784 . 1.54 0.33 2.1969e-02 10314 1 1 1 1 14 LEU HD11 -1.387 A 0.77 0.27 1.3616e-15 10314 1 1 1 1 14 LEU HD12 -1.387 A 0.77 0.27 1.3616e-15 10314 1 1 1 1 14 LEU HD13 -1.387 A 0.77 0.27 1.3616e-15 10314 1 1 1 1 14 LEU HD21 0.443 . 0.76 0.28 2.5757e-01 10314 1 1 1 1 14 LEU HD22 0.443 . 0.76 0.28 2.5757e-01 10314 1 1 1 1 14 LEU HD23 0.443 . 0.76 0.28 2.5757e-01 10314 1 1 1 1 14 LEU N 122.003 . 121.98 4.07 9.9549e-01 10314 1 1 1 1 17 GLN C 175.058 . 176.39 1.96 4.9676e-01 10314 1 1 1 1 17 GLN CA 56.093 . 56.62 2.19 8.0983e-01 10314 1 1 1 1 17 GLN CB 28.076 . 29.1 1.97 6.0320e-01 10314 1 1 1 1 17 GLN CG 33.943 . 33.72 1.1 8.3935e-01 10314 1 1 1 1 17 GLN H 7.980 . 8.22 0.62 6.9868e-01 10314 1 1 1 1 17 GLN HA 3.458 . 4.28 0.44 6.1737e-02 10314 1 1 1 1 17 GLN HB2 1.307 . 2.05 0.28 7.9645e-03 10314 1 1 1 1 17 GLN HB3 -0.488 A 2.04 0.29 2.8506e-18 10314 1 1 1 1 17 GLN HG2 0.850 S 2.32 0.29 3.9998e-07 10314 1 1 1 1 17 GLN HG3 1.281 S 2.32 0.29 3.3998e-04 10314 1 1 1 1 17 GLN HE21 6.531 . 7.17 0.46 1.6479e-01 10314 1 1 1 1 17 GLN HE22 6.092 . 7.07 0.49 4.5943e-02 10314 1 1 1 1 17 GLN N 129.768 . 119.92 4.01 1.4055e-02 10314 1 1 1 1 17 GLN NE2 108.819 . 111.81 2.2 1.7397e-01 10314 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 10 LYS CYS 0.69 10314 1 1 1 1 10 LYS LYS 0.25 10314 1 1 1 1 10 LYS ARG 0.04 10314 1 1 1 1 10 LYS MET 0.01 10314 1 1 1 1 14 LEU CYS 0.53 10314 1 1 1 1 14 LEU GLY 0.21 10314 1 1 1 1 14 LEU LEU 0.19 10314 1 1 1 1 14 LEU ALA 0.05 10314 1 1 1 1 17 GLN GLN 0.27 10314 1 1 1 1 17 GLN CYS 0.26 10314 1 1 1 1 17 GLN LYS 0.24 10314 1 1 1 1 17 GLN GLU 0.09 10314 1 1 1 1 17 GLN ARG 0.08 10314 1 1 1 1 17 GLN MET 0.02 10314 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10314 _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 10314 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 10314 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 10314 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10314 _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_