data_AVS_bmrb_pdb_report_10030 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10030 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 10030 1 1 1 1 46 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 10030 1 1 1 1 51 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 10030 1 1 1 1 100 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 10030 1 1 1 1 104 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10030 1 1 1 1 111 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 10030 1 1 1 1 46 LEU C 178.088 . 176.97 2.09 5.9270e-01 10030 1 1 1 1 46 LEU CA 57.283 . 55.65 2.21 4.5996e-01 10030 1 1 1 1 46 LEU CB 42.246 . 42.37 1.86 9.4685e-01 10030 1 1 1 1 46 LEU CG 26.955 . 26.77 1.25 8.8234e-01 10030 1 1 1 1 46 LEU CD1 23.666 . 24.73 1.71 5.3380e-01 10030 1 1 1 1 46 LEU CD2 29.140 M 24.1 1.78 4.6336e-03 10030 1 1 1 1 46 LEU H 7.916 . 8.22 0.65 6.4000e-01 10030 1 1 1 1 46 LEU HA 3.972 . 4.32 0.47 4.5904e-01 10030 1 1 1 1 46 LEU HB2 1.724 . 1.63 0.34 7.8219e-01 10030 1 1 1 1 46 LEU HB3 2.240 . 1.57 0.36 6.2729e-02 10030 1 1 1 1 46 LEU HG 1.792 . 1.54 0.33 4.4508e-01 10030 1 1 1 1 46 LEU HD1 0.988 . 0.77 0.27 4.1943e-01 10030 1 1 1 1 46 LEU HD2 1.385 . 0.76 0.28 2.5606e-02 10030 1 1 1 1 46 LEU N 121.740 . 121.98 4.07 9.5298e-01 10030 1 1 1 1 51 GLN C 170.247 M 176.39 1.96 1.7233e-03 10030 1 1 1 1 51 GLN CA 52.896 . 56.62 2.19 8.9045e-02 10030 1 1 1 1 51 GLN CB 30.155 . 29.1 1.97 5.9228e-01 10030 1 1 1 1 51 GLN CG 34.692 . 33.72 1.1 3.7689e-01 10030 1 1 1 1 51 GLN H 8.188 . 8.22 0.62 9.5884e-01 10030 1 1 1 1 51 GLN HA 4.738 . 4.28 0.44 2.9792e-01 10030 1 1 1 1 51 GLN HB2 1.736 . 2.05 0.28 2.6211e-01 10030 1 1 1 1 51 GLN HB3 2.323 . 2.04 0.29 3.2913e-01 10030 1 1 1 1 51 GLN HG2 2.213 . 2.32 0.29 7.1215e-01 10030 1 1 1 1 51 GLN HG3 2.213 . 2.32 0.29 7.1215e-01 10030 1 1 1 1 51 GLN HE21 7.517 . 7.17 0.46 4.5064e-01 10030 1 1 1 1 51 GLN HE22 6.835 . 7.07 0.49 6.3152e-01 10030 1 1 1 1 51 GLN N 121.649 . 119.92 4.01 6.6634e-01 10030 1 1 1 1 51 GLN NE2 112.172 . 111.81 2.2 8.6930e-01 10030 1 1 1 1 100 PRO C 179.266 . 176.7 1.69 1.2893e-01 10030 1 1 1 1 100 PRO CA 66.744 . 63.3 1.64 3.5729e-02 10030 1 1 1 1 100 PRO CB 32.988 . 31.81 1.54 4.4431e-01 10030 1 1 1 1 100 PRO CG 28.452 . 27.14 1.18 2.6620e-01 10030 1 1 1 1 100 PRO CD 51.703 . 50.28 1.04 1.7123e-01 10030 1 1 1 1 100 PRO HA 4.338 . 4.41 0.36 8.4148e-01 10030 1 1 1 1 100 PRO HB2 1.990 . 2.05 0.39 8.7773e-01 10030 1 1 1 1 100 PRO HB3 2.176 . 2.05 0.39 7.4664e-01 10030 1 1 1 1 100 PRO HG2 2.185 . 1.93 0.36 4.7874e-01 10030 1 1 1 1 100 PRO HG3 2.013 . 1.92 0.37 8.0154e-01 10030 1 1 1 1 100 PRO HD2 4.754 M 3.64 0.36 1.9718e-03 10030 1 1 1 1 100 PRO HD3 3.852 . 3.63 0.4 5.7889e-01 10030 1 1 1 1 104 MET C 177.298 . 176.3 2.13 6.3939e-01 10030 1 1 1 1 104 MET CA 59.628 . 56.16 2.34 1.3833e-01 10030 1 1 1 1 104 MET CB 30.851 . 32.9 2.23 3.5818e-01 10030 1 1 1 1 104 MET CG 31.199 . 32.07 1.45 5.4805e-01 10030 1 1 1 1 104 MET CE 17.178 . 17.21 3.42 9.9253e-01 10030 1 1 1 1 104 MET H 8.036 . 8.26 0.6 7.0890e-01 10030 1 1 1 1 104 MET HA 2.545 M 4.39 0.46 6.0496e-05 10030 1 1 1 1 104 MET HB2 1.525 . 2.03 0.38 1.8387e-01 10030 1 1 1 1 104 MET HB3 1.969 . 2.01 0.36 9.0933e-01 10030 1 1 1 1 104 MET HG2 2.407 . 2.44 0.36 9.2696e-01 10030 1 1 1 1 104 MET HG3 1.960 . 2.41 0.4 2.6059e-01 10030 1 1 1 1 104 MET HE 2.065 . 1.86 0.47 6.6271e-01 10030 1 1 1 1 104 MET N 118.660 . 120.1 3.88 7.1054e-01 10030 1 1 1 1 111 MET C 177.629 . 176.3 2.13 5.3266e-01 10030 1 1 1 1 111 MET CA 58.875 . 56.16 2.34 2.4594e-01 10030 1 1 1 1 111 MET CB 31.951 . 32.9 2.23 6.7043e-01 10030 1 1 1 1 111 MET CG 31.986 . 32.07 1.45 9.5380e-01 10030 1 1 1 1 111 MET CE 17.772 . 17.21 3.42 8.6947e-01 10030 1 1 1 1 111 MET H 8.401 . 8.26 0.6 8.1421e-01 10030 1 1 1 1 111 MET HA 2.789 M 4.39 0.46 5.0060e-04 10030 1 1 1 1 111 MET HB2 1.345 . 2.03 0.38 7.1446e-02 10030 1 1 1 1 111 MET HB3 1.846 . 2.01 0.36 6.4871e-01 10030 1 1 1 1 111 MET HG2 1.532 . 2.44 0.36 1.1662e-02 10030 1 1 1 1 111 MET HG3 0.311 S 2.41 0.4 1.5418e-07 10030 1 1 1 1 111 MET HE 1.746 . 1.86 0.47 8.0835e-01 10030 1 1 1 1 111 MET N 121.260 . 120.1 3.88 7.6496e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 10030 1 1 1 1 46 LEU ARG 0.42 10030 1 1 1 1 46 LEU CYS 0.38 10030 1 1 1 1 46 LEU LYS 0.12 10030 1 1 1 1 46 LEU LEU 0.05 10030 1 1 1 1 46 LEU GLY 0.01 10030 1 1 1 1 51 GLN CYS 0.32 10030 1 1 1 1 51 GLN GLN 0.21 10030 1 1 1 1 51 GLN MET 0.18 10030 1 1 1 1 51 GLN GLU 0.13 10030 1 1 1 1 51 GLN LYS 0.13 10030 1 1 1 1 100 PRO CYS 0.73 10030 1 1 1 1 100 PRO PRO 0.26 10030 1 1 1 1 104 MET CYS 0.59 10030 1 1 1 1 104 MET MET 0.39 10030 1 1 1 1 111 MET CYS 0.5 10030 1 1 1 1 111 MET MET 0.47 10030 1 1 1 1 111 MET ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10030 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 10030 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 10030 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10030 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10030 _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_