data_AVS_bmrb_pdb_report_15791 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15791 _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 15791 1 1 1 1 17 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15791 1 1 1 1 30 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15791 1 1 1 1 59 GLU Anomalous Consistent Suspicious Anomalous Consistent Consistent "CG > CB" 0.9917 15791 1 1 1 1 70 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15791 1 1 1 1 81 SER 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 15791 1 1 1 1 17 PHE C 173.569 . 175.49 2.13 3.6712e-01 15791 1 1 1 1 17 PHE CA 55.562 . 58.25 2.73 3.2481e-01 15791 1 1 1 1 17 PHE CB 44.147 . 39.95 2.04 3.9652e-02 15791 1 1 1 1 17 PHE CD1 134.608 M 131.38 1.38 1.9329e-02 15791 1 1 1 1 17 PHE CD2 134.608 . 131.33 1.48 2.6769e-02 15791 1 1 1 1 17 PHE H 9.654 . 8.42 0.74 9.5402e-02 15791 1 1 1 1 17 PHE HA 6.301 . 4.62 0.58 3.7522e-03 15791 1 1 1 1 17 PHE HB2 2.939 . 2.99 0.37 8.9037e-01 15791 1 1 1 1 17 PHE HB3 3.287 . 2.97 0.38 4.0416e-01 15791 1 1 1 1 17 PHE HD1 6.960 . 6.91 0.82 9.5138e-01 15791 1 1 1 1 17 PHE HD2 6.960 . 6.89 0.86 9.3513e-01 15791 1 1 1 1 17 PHE N 115.163 . 120.69 4.18 1.8609e-01 15791 1 1 1 1 30 SER C 174.561 . 174.53 1.73 9.8570e-01 15791 1 1 1 1 30 SER CA 58.725 . 58.57 2.12 9.4172e-01 15791 1 1 1 1 30 SER CB 65.064 . 63.8 1.57 4.2076e-01 15791 1 1 1 1 30 SER H 8.415 . 8.29 0.62 8.4022e-01 15791 1 1 1 1 30 SER HA 4.359 . 4.51 0.43 7.2547e-01 15791 1 1 1 1 30 SER HB2 4.017 . 3.88 0.29 6.3663e-01 15791 1 1 1 1 30 SER HB3 1.500 M 3.87 0.31 2.0868e-14 15791 1 1 1 1 30 SER N 123.133 . 116.3 3.95 8.3653e-02 15791 1 1 1 1 59 GLU C 174.706 . 176.93 2.11 2.9187e-01 15791 1 1 1 1 59 GLU CA 53.870 . 57.42 2.19 1.0502e-01 15791 1 1 1 1 59 GLU CB 34.013 . 30.07 1.84 3.2118e-02 15791 1 1 1 1 59 GLU CG 33.511 . 36.01 1.51 9.7931e-02 15791 1 1 1 1 59 GLU H 7.715 . 8.34 0.61 3.0556e-01 15791 1 1 1 1 59 GLU HA 4.708 . 4.26 0.43 2.9748e-01 15791 1 1 1 1 59 GLU HB2 1.552 . 2.04 0.22 2.6542e-02 15791 1 1 1 1 59 GLU HB3 -0.391 M 2.04 0.23 4.1240e-26 15791 1 1 1 1 59 GLU HG2 1.916 . 2.31 0.21 6.0629e-02 15791 1 1 1 1 59 GLU HG3 1.818 . 2.31 0.21 1.9137e-02 15791 1 1 1 1 59 GLU N 122.782 . 120.68 3.68 5.6787e-01 15791 1 1 1 1 70 LEU C 174.478 . 176.97 2.09 2.3313e-01 15791 1 1 1 1 70 LEU CA 53.660 . 55.65 2.21 3.6788e-01 15791 1 1 1 1 70 LEU CB 45.006 . 42.37 1.86 1.5642e-01 15791 1 1 1 1 70 LEU CG 26.629 . 26.77 1.25 9.1019e-01 15791 1 1 1 1 70 LEU CD1 21.689 . 24.73 1.71 7.5344e-02 15791 1 1 1 1 70 LEU CD2 28.960 M 24.1 1.78 6.3270e-03 15791 1 1 1 1 70 LEU H 8.809 . 8.22 0.65 3.6485e-01 15791 1 1 1 1 70 LEU HA 4.656 . 4.32 0.47 4.7467e-01 15791 1 1 1 1 70 LEU HB2 1.513 . 1.63 0.34 7.3076e-01 15791 1 1 1 1 70 LEU HB3 1.014 . 1.57 0.36 1.2248e-01 15791 1 1 1 1 70 LEU HG 1.233 . 1.54 0.33 3.5221e-01 15791 1 1 1 1 70 LEU HD1 -0.071 . 0.77 0.27 1.8406e-03 15791 1 1 1 1 70 LEU HD2 0.742 . 0.76 0.28 9.4874e-01 15791 1 1 1 1 70 LEU N 122.819 . 121.98 4.07 8.3668e-01 15791 1 1 1 1 81 SER C 173.484 . 174.53 1.73 5.4543e-01 15791 1 1 1 1 81 SER CA 58.329 . 58.57 2.12 9.0949e-01 15791 1 1 1 1 81 SER CB 65.661 . 63.8 1.57 2.3588e-01 15791 1 1 1 1 81 SER H 8.625 . 8.29 0.62 5.8897e-01 15791 1 1 1 1 81 SER HA 4.300 . 4.51 0.43 6.2529e-01 15791 1 1 1 1 81 SER HB2 1.428 M 3.88 0.29 2.7868e-17 15791 1 1 1 1 81 SER HB3 1.428 M 3.87 0.31 3.3421e-15 15791 1 1 1 1 81 SER N 124.946 . 116.3 3.95 2.8607e-02 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 15791 1 1 1 1 17 PHE GLY 0.88 15791 1 1 1 1 17 PHE TYR 0.1 15791 1 1 1 1 30 SER SER 0.98 15791 1 1 1 1 30 SER THR 0.01 15791 1 1 1 1 59 GLU MET 0.83 15791 1 1 1 1 59 GLU GLN 0.13 15791 1 1 1 1 59 GLU GLU 0.02 15791 1 1 1 1 70 LEU GLY 0.6 15791 1 1 1 1 70 LEU ALA 0.22 15791 1 1 1 1 70 LEU ARG 0.14 15791 1 1 1 1 70 LEU LEU 0.01 15791 1 1 1 1 81 SER SER 0.95 15791 1 1 1 1 81 SER THR 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15791 _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 15791 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 15791 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15791 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15791 _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_