data_AVS_bmrb_pdb_report_16276 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16276 _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 77 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16276 1 1 1 1 145 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16276 1 1 1 1 165 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16276 1 1 1 2 1 CMO UNSUPPORTED . . . . . . . 16276 1 1 1 3 1 HEM UNSUPPORTED . . . . . . . 16276 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 77 LEU C 179.052 . 176.99 1.98 2.9768e-01 16276 1 1 1 1 77 LEU CA 57.630 . 55.62 2.13 3.4534e-01 16276 1 1 1 1 77 LEU CB 40.729 . 42.31 1.88 4.0037e-01 16276 1 1 1 1 77 LEU CG 25.860 . 26.78 1.1 4.0295e-01 16276 1 1 1 1 77 LEU CD1 23.930 . 24.72 1.59 6.1929e-01 16276 1 1 1 1 77 LEU CD2 21.670 . 24.05 1.7 1.6151e-01 16276 1 1 1 1 77 LEU H 8.189 . 8.23 0.65 9.4971e-01 16276 1 1 1 1 77 LEU HA 3.927 . 4.32 0.47 4.0306e-01 16276 1 1 1 1 77 LEU HB2 0.893 . 1.61 0.34 3.4960e-02 16276 1 1 1 1 77 LEU HB3 0.893 . 1.52 0.36 8.1567e-02 16276 1 1 1 1 77 LEU HG 0.653 . 1.51 0.33 9.4050e-03 16276 1 1 1 1 77 LEU HD11 -2.240 A 0.75 0.28 1.2823e-26 16276 1 1 1 1 77 LEU HD12 -2.240 A 0.75 0.28 1.2823e-26 16276 1 1 1 1 77 LEU HD13 -2.240 A 0.75 0.28 1.2823e-26 16276 1 1 1 1 77 LEU HD21 0.324 . 0.73 0.29 1.6151e-01 16276 1 1 1 1 77 LEU HD22 0.324 . 0.73 0.29 1.6151e-01 16276 1 1 1 1 77 LEU HD23 0.324 . 0.73 0.29 1.6151e-01 16276 1 1 1 1 77 LEU N 122.822 . 121.86 3.9 8.0517e-01 16276 1 1 1 1 145 LEU C 179.198 . 176.99 1.98 2.6479e-01 16276 1 1 1 1 145 LEU CA 58.890 . 55.62 2.13 1.2473e-01 16276 1 1 1 1 145 LEU CB 42.565 . 42.31 1.88 8.9211e-01 16276 1 1 1 1 145 LEU CG 26.570 . 26.78 1.1 8.4860e-01 16276 1 1 1 1 145 LEU CD1 25.080 . 24.72 1.59 8.2088e-01 16276 1 1 1 1 145 LEU CD2 23.940 . 24.05 1.7 9.4841e-01 16276 1 1 1 1 145 LEU H 8.643 . 8.23 0.65 5.2518e-01 16276 1 1 1 1 145 LEU HA 3.548 . 4.32 0.47 1.0048e-01 16276 1 1 1 1 145 LEU HB2 0.758 . 1.61 0.34 1.2215e-02 16276 1 1 1 1 145 LEU HB3 1.802 . 1.52 0.36 4.3343e-01 16276 1 1 1 1 145 LEU HG 0.529 . 1.51 0.33 2.9517e-03 16276 1 1 1 1 145 LEU HD11 -2.110 A 0.75 0.28 1.7113e-24 16276 1 1 1 1 145 LEU HD12 -2.110 A 0.75 0.28 1.7113e-24 16276 1 1 1 1 145 LEU HD13 -2.110 A 0.75 0.28 1.7113e-24 16276 1 1 1 1 145 LEU HD21 -1.290 S 0.73 0.29 3.2720e-12 16276 1 1 1 1 145 LEU HD22 -1.290 S 0.73 0.29 3.2720e-12 16276 1 1 1 1 145 LEU HD23 -1.290 S 0.73 0.29 3.2720e-12 16276 1 1 1 1 145 LEU N 124.825 . 121.86 3.9 4.4710e-01 16276 1 1 1 1 165 MET C 180.262 . 176.18 2.09 5.0807e-02 16276 1 1 1 1 165 MET CA 58.820 . 56.11 2.23 2.2427e-01 16276 1 1 1 1 165 MET CB 34.600 . 32.99 2.24 4.7230e-01 16276 1 1 1 1 165 MET CG 33.035 . 32.01 1.24 4.0846e-01 16276 1 1 1 1 165 MET H 10.194 . 8.26 0.6 1.2671e-03 16276 1 1 1 1 165 MET HA 4.720 . 4.41 0.48 5.1839e-01 16276 1 1 1 1 165 MET HB2 2.153 . 2.03 0.34 7.1753e-01 16276 1 1 1 1 165 MET HB3 1.938 . 1.99 0.34 8.7844e-01 16276 1 1 1 1 165 MET N 137.322 A 120.09 3.57 1.3868e-06 16276 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 77 LEU CYS 0.51 16276 1 1 1 1 77 LEU LEU 0.46 16276 1 1 1 1 77 LEU ALA 0.02 16276 1 1 1 1 145 LEU LEU 0.52 16276 1 1 1 1 145 LEU CYS 0.41 16276 1 1 1 1 145 LEU ARG 0.03 16276 1 1 1 1 145 LEU GLY 0.02 16276 1 1 1 1 165 MET CYS 0.58 16276 1 1 1 1 165 MET MET 0.26 16276 1 1 1 1 165 MET GLU 0.09 16276 1 1 1 1 165 MET GLN 0.06 16276 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16276 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 16276 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16276 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16276 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16276 _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_