data_AVS_bmrb_pdb_report_15685 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15685 _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 5 ILE Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 15685 1 1 1 1 5 ILE . . . . . . "C > CB" 1.0000 15685 1 1 1 1 5 ILE . . . . . . "C > CG1" 1.0000 15685 1 1 1 1 5 ILE . . . . . . "C > CG2" 1.0000 15685 1 1 1 1 5 ILE . . . . . . "C > CD1" 1.0000 15685 1 1 1 1 6 HIS Anomalous Consistent Suspicious Anomalous Anomalous Anomalous "H > HA" 1.0000 15685 1 1 1 1 6 HIS . . . . . . "H > HB2" 0.9986 15685 1 1 1 1 6 HIS . . . . . . "H > HB3" 0.9971 15685 1 1 1 1 6 HIS . . . . . . "C > CA" 1.0000 15685 1 1 1 1 6 HIS . . . . . . "C > CB" 1.0000 15685 1 1 1 1 7 GLY Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 15685 1 1 1 1 16 GLU Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 15685 1 1 1 1 16 GLU . . . . . . "C > CB" 1.0000 15685 1 1 1 1 16 GLU . . . . . . "C > CG" 1.0000 15685 1 1 1 1 36 CYS Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 15685 1 1 1 1 36 CYS . . . . . . "C > CB" 1.0000 15685 1 1 1 1 116 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE21 > HA" 0.9988 15685 1 1 1 1 116 GLN . . . . . . "HE22 > HA" 0.9976 15685 1 1 1 1 116 GLN . . . . . . "HE22 > HG2" 1.0000 15685 1 1 1 1 116 GLN . . . . . . "HE22 > HG3" 1.0000 15685 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 5 ILE C 1.000 A 175.82 1.95 0.0000e+00 15685 1 1 1 1 5 ILE CA 60.908 . 61.59 2.78 8.0621e-01 15685 1 1 1 1 5 ILE CB 38.035 . 38.58 2.09 7.9427e-01 15685 1 1 1 1 5 ILE CG1 27.272 . 27.65 2.32 8.7057e-01 15685 1 1 1 1 5 ILE CG2 17.977 . 17.36 1.6 6.9977e-01 15685 1 1 1 1 5 ILE CD1 13.612 . 13.41 1.91 9.1577e-01 15685 1 1 1 1 5 ILE H 8.145 . 8.26 0.71 8.7133e-01 15685 1 1 1 1 5 ILE HA 4.026 . 4.2 0.56 7.5602e-01 15685 1 1 1 1 5 ILE HB 1.720 . 1.8 0.31 7.9636e-01 15685 1 1 1 1 5 ILE HG12 1.310 . 1.3 0.4 9.8006e-01 15685 1 1 1 1 5 ILE HG13 0.965 . 1.24 0.4 4.9177e-01 15685 1 1 1 1 5 ILE HG21 0.758 . 0.8 0.29 8.8485e-01 15685 1 1 1 1 5 ILE HG22 0.758 . 0.8 0.29 8.8485e-01 15685 1 1 1 1 5 ILE HG23 0.758 . 0.8 0.29 8.8485e-01 15685 1 1 1 1 5 ILE HD11 0.580 . 0.7 0.3 6.8916e-01 15685 1 1 1 1 5 ILE HD12 0.580 . 0.7 0.3 6.8916e-01 15685 1 1 1 1 5 ILE HD13 0.580 . 0.7 0.3 6.8916e-01 15685 1 1 1 1 5 ILE N 124.603 . 121.6 4.72 5.2463e-01 15685 1 1 1 1 6 HIS C 1.000 A 175.19 2.14 0.0000e+00 15685 1 1 1 1 6 HIS CA 55.730 . 56.37 2.4 7.8973e-01 15685 1 1 1 1 6 HIS CB 30.550 . 29.95 2.15 7.8019e-01 15685 1 1 1 1 6 HIS H 1.000 A 8.25 0.74 1.1564e-22 15685 1 1 1 1 6 HIS HA 4.860 . 4.62 0.51 6.3793e-01 15685 1 1 1 1 6 HIS HB2 3.235 . 3.12 0.43 7.8913e-01 15685 1 1 1 1 6 HIS HB3 3.105 . 3.11 0.45 9.9113e-01 15685 1 1 1 1 6 HIS N 1.000 A 119.44 4.52 0.0000e+00 15685 1 1 1 1 7 GLY C 1.000 A 174.04 1.94 0.0000e+00 15685 1 1 1 1 7 GLY CA 45.100 . 45.33 1.42 8.7133e-01 15685 1 1 1 1 7 GLY H 8.082 . 8.34 0.74 7.2735e-01 15685 1 1 1 1 7 GLY HA2 4.050 . 3.95 0.4 8.0259e-01 15685 1 1 1 1 7 GLY HA3 4.205 . 3.93 0.4 4.9177e-01 15685 1 1 1 1 7 GLY N 111.385 . 109.91 4.29 7.3098e-01 15685 1 1 1 1 16 GLU C 1.000 A 176.93 2.11 0.0000e+00 15685 1 1 1 1 16 GLU CA 57.350 . 57.42 2.19 9.7450e-01 15685 1 1 1 1 16 GLU CB 30.220 . 30.07 1.84 9.3503e-01 15685 1 1 1 1 16 GLU CG 35.538 . 36.01 1.51 7.5460e-01 15685 1 1 1 1 16 GLU H 8.040 . 8.34 0.61 6.2286e-01 15685 1 1 1 1 16 GLU HA 3.827 . 4.26 0.43 3.1395e-01 15685 1 1 1 1 16 GLU HB2 1.940 . 2.04 0.22 6.4944e-01 15685 1 1 1 1 16 GLU HB3 1.890 . 2.04 0.23 5.1429e-01 15685 1 1 1 1 16 GLU HG2 2.130 . 2.31 0.21 3.9137e-01 15685 1 1 1 1 16 GLU HG3 2.130 . 2.31 0.21 3.9137e-01 15685 1 1 1 1 16 GLU N 119.259 . 120.68 3.68 6.9939e-01 15685 1 1 1 1 36 CYS C 1.000 A 174.78 1.99 0.0000e+00 15685 1 1 1 1 36 CYS CA 57.100 . 57.43 3.41 9.2291e-01 15685 1 1 1 1 36 CYS CB 50.100 . 34.15 6.77 1.8474e-02 15685 1 1 1 1 36 CYS H 8.630 . 8.42 0.66 7.5035e-01 15685 1 1 1 1 36 CYS HA 4.975 . 4.73 0.57 6.6732e-01 15685 1 1 1 1 36 CYS HB2 3.780 . 2.95 0.43 5.3578e-02 15685 1 1 1 1 36 CYS HB3 3.155 . 2.98 0.45 6.9736e-01 15685 1 1 1 1 36 CYS N 118.415 . 119.95 4.79 7.4862e-01 15685 1 1 1 1 116 GLN C 174.258 . 176.39 1.96 2.7670e-01 15685 1 1 1 1 116 GLN CA 55.520 . 56.62 2.19 6.1547e-01 15685 1 1 1 1 116 GLN CB 32.016 . 29.1 1.97 1.3882e-01 15685 1 1 1 1 116 GLN CG 34.124 . 33.72 1.1 7.1342e-01 15685 1 1 1 1 116 GLN H 9.145 . 8.22 0.62 1.3572e-01 15685 1 1 1 1 116 GLN HA 4.869 . 4.28 0.44 1.8069e-01 15685 1 1 1 1 116 GLN HB2 2.201 . 2.05 0.28 5.8969e-01 15685 1 1 1 1 116 GLN HB3 2.070 . 2.04 0.29 9.1761e-01 15685 1 1 1 1 116 GLN HG2 2.375 . 2.32 0.29 8.4958e-01 15685 1 1 1 1 116 GLN HG3 2.368 . 2.32 0.29 8.6854e-01 15685 1 1 1 1 116 GLN HE21 2.380 A 7.17 0.46 2.1620e-25 15685 1 1 1 1 116 GLN HE22 2.365 A 7.07 0.49 7.8377e-22 15685 1 1 1 1 116 GLN N 122.069 . 119.92 4.01 5.9202e-01 15685 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 5 ILE ILE 0.66 15685 1 1 1 1 5 ILE CYS 0.33 15685 1 1 1 1 6 HIS HIS 0.18 15685 1 1 1 1 6 HIS ARG 0.17 15685 1 1 1 1 6 HIS CYS 0.15 15685 1 1 1 1 6 HIS GLU 0.14 15685 1 1 1 1 6 HIS GLN 0.13 15685 1 1 1 1 6 HIS MET 0.11 15685 1 1 1 1 6 HIS LYS 0.08 15685 1 1 1 1 7 GLY GLY 0.71 15685 1 1 1 1 7 GLY LEU 0.11 15685 1 1 1 1 7 GLY CYS 0.08 15685 1 1 1 1 7 GLY ARG 0.05 15685 1 1 1 1 16 GLU GLU 0.31 15685 1 1 1 1 16 GLU CYS 0.3 15685 1 1 1 1 16 GLU GLN 0.11 15685 1 1 1 1 16 GLU LYS 0.11 15685 1 1 1 1 16 GLU MET 0.1 15685 1 1 1 1 16 GLU ILE 0.04 15685 1 1 1 1 36 CYS CYS 0.97 15685 1 1 1 1 36 CYS GLY 0.01 15685 1 1 1 1 36 CYS PRO 0.01 15685 1 1 1 1 116 GLN MET 0.34 15685 1 1 1 1 116 GLN CYS 0.31 15685 1 1 1 1 116 GLN GLN 0.17 15685 1 1 1 1 116 GLN GLU 0.12 15685 1 1 1 1 116 GLN LYS 0.03 15685 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15685 _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 15685 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15685 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15685 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15685 _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_