data_AVS_bmrb_pdb_report_27284 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 27284 _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 31 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27284 1 1 1 1 60 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27284 1 1 1 1 74 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27284 1 1 1 1 78 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27284 1 1 1 1 99 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27284 1 1 1 1 146 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27284 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 27284 1 1 1 3 1 CMO UNSUPPORTED . . . . . . . 27284 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 31 LEU C 178.572 . 176.99 1.98 4.2430e-01 27284 1 1 1 1 31 LEU CA 53.298 . 55.62 2.13 2.7565e-01 27284 1 1 1 1 31 LEU CB 42.516 . 42.31 1.88 9.1275e-01 27284 1 1 1 1 31 LEU H 8.412 . 8.23 0.65 7.7948e-01 27284 1 1 1 1 31 LEU HA 4.496 . 4.32 0.47 7.0806e-01 27284 1 1 1 1 31 LEU HB2 1.446 . 1.61 0.34 6.2956e-01 27284 1 1 1 1 31 LEU HB3 1.401 . 1.52 0.36 7.4098e-01 27284 1 1 1 1 31 LEU HD11 0.758 . 0.75 0.28 9.7721e-01 27284 1 1 1 1 31 LEU HD12 0.758 . 0.75 0.28 9.7721e-01 27284 1 1 1 1 31 LEU HD13 0.758 . 0.75 0.28 9.7721e-01 27284 1 1 1 1 31 LEU HD21 -3.242 A 0.73 0.29 1.0646e-42 27284 1 1 1 1 31 LEU HD22 -3.242 A 0.73 0.29 1.0646e-42 27284 1 1 1 1 31 LEU HD23 -3.242 A 0.73 0.29 1.0646e-42 27284 1 1 1 1 31 LEU N 124.463 . 121.86 3.9 5.0449e-01 27284 1 1 1 1 60 SER C 173.142 . 174.62 1.72 3.9017e-01 27284 1 1 1 1 60 SER CA 60.708 . 58.72 2.07 3.3686e-01 27284 1 1 1 1 60 SER CB 62.015 . 63.8 1.48 2.2779e-01 27284 1 1 1 1 60 SER H 8.002 . 8.28 0.59 6.3751e-01 27284 1 1 1 1 60 SER HA 4.113 . 4.48 0.4 3.5888e-01 27284 1 1 1 1 60 SER HB2 1.695 A 3.88 0.25 2.3311e-18 27284 1 1 1 1 60 SER HB3 1.695 S 3.85 0.27 1.4459e-15 27284 1 1 1 1 60 SER N 115.883 . 116.28 3.52 9.1020e-01 27284 1 1 1 1 74 LEU C 177.212 . 176.99 1.98 9.1073e-01 27284 1 1 1 1 74 LEU CA 55.828 . 55.62 2.13 9.2221e-01 27284 1 1 1 1 74 LEU CB 40.777 . 42.31 1.88 4.1483e-01 27284 1 1 1 1 74 LEU CG 25.439 . 26.78 1.1 2.2281e-01 27284 1 1 1 1 74 LEU CD1 22.182 . 24.72 1.59 1.1044e-01 27284 1 1 1 1 74 LEU H 7.867 . 8.23 0.65 5.7653e-01 27284 1 1 1 1 74 LEU HA 3.382 . 4.32 0.47 4.5962e-02 27284 1 1 1 1 74 LEU HB2 0.294 S 1.61 0.34 1.0857e-04 27284 1 1 1 1 74 LEU HB3 0.206 S 1.52 0.36 2.6224e-04 27284 1 1 1 1 74 LEU HG -0.419 S 1.51 0.33 5.0519e-09 27284 1 1 1 1 74 LEU HD11 -1.624 S 0.75 0.28 2.2798e-17 27284 1 1 1 1 74 LEU HD12 -1.624 S 0.75 0.28 2.2798e-17 27284 1 1 1 1 74 LEU HD13 -1.624 S 0.75 0.28 2.2798e-17 27284 1 1 1 1 74 LEU HD21 -3.093 A 0.73 0.29 1.1028e-39 27284 1 1 1 1 74 LEU HD22 -3.093 A 0.73 0.29 1.1028e-39 27284 1 1 1 1 74 LEU HD23 -3.093 A 0.73 0.29 1.1028e-39 27284 1 1 1 1 74 LEU N 118.681 . 121.86 3.9 4.1500e-01 27284 1 1 1 1 78 LEU C 179.806 . 176.99 1.98 1.5496e-01 27284 1 1 1 1 78 LEU CA 57.639 . 55.62 2.13 3.4319e-01 27284 1 1 1 1 78 LEU CB 40.428 . 42.31 1.88 3.1680e-01 27284 1 1 1 1 78 LEU CG 25.805 . 26.78 1.1 3.7542e-01 27284 1 1 1 1 78 LEU CD1 23.914 . 24.72 1.59 6.1221e-01 27284 1 1 1 1 78 LEU CD2 21.267 . 24.05 1.7 1.0162e-01 27284 1 1 1 1 78 LEU H 7.688 . 8.23 0.65 4.0437e-01 27284 1 1 1 1 78 LEU HA 3.970 . 4.32 0.47 4.5646e-01 27284 1 1 1 1 78 LEU HB2 2.690 . 1.61 0.34 1.4908e-03 27284 1 1 1 1 78 LEU HB3 0.826 . 1.52 0.36 5.3883e-02 27284 1 1 1 1 78 LEU HG 0.573 . 1.51 0.33 4.5199e-03 27284 1 1 1 1 78 LEU HD11 -2.380 A 0.75 0.28 5.1919e-29 27284 1 1 1 1 78 LEU HD12 -2.380 A 0.75 0.28 5.1919e-29 27284 1 1 1 1 78 LEU HD13 -2.380 A 0.75 0.28 5.1919e-29 27284 1 1 1 1 78 LEU HD21 0.234 . 0.73 0.29 8.7202e-02 27284 1 1 1 1 78 LEU HD22 0.234 . 0.73 0.29 8.7202e-02 27284 1 1 1 1 78 LEU HD23 0.234 . 0.73 0.29 8.7202e-02 27284 1 1 1 1 78 LEU N 120.362 . 121.86 3.9 7.0090e-01 27284 1 1 1 1 99 ILE C 175.168 . 175.85 1.92 7.2243e-01 27284 1 1 1 1 99 ILE CA 65.745 . 61.61 2.68 1.2285e-01 27284 1 1 1 1 99 ILE CB 37.996 . 38.63 2.02 7.5363e-01 27284 1 1 1 1 99 ILE CG2 14.289 . 17.53 1.36 1.7168e-02 27284 1 1 1 1 99 ILE CD1 16.907 . 13.43 1.67 3.7339e-02 27284 1 1 1 1 99 ILE H 7.326 . 8.28 0.68 1.6063e-01 27284 1 1 1 1 99 ILE HA 2.693 . 4.18 0.56 7.9224e-03 27284 1 1 1 1 99 ILE HB 1.081 . 1.78 0.29 1.5937e-02 27284 1 1 1 1 99 ILE HG12 0.959 . 1.28 0.4 4.2226e-01 27284 1 1 1 1 99 ILE HG13 0.215 . 1.19 0.41 1.7405e-02 27284 1 1 1 1 99 ILE HG21 0.410 . 0.77 0.27 1.8242e-01 27284 1 1 1 1 99 ILE HG22 0.410 . 0.77 0.27 1.8242e-01 27284 1 1 1 1 99 ILE HG23 0.410 . 0.77 0.27 1.8242e-01 27284 1 1 1 1 99 ILE HD11 -1.324 A 0.68 0.29 4.8348e-12 27284 1 1 1 1 99 ILE HD12 -1.324 A 0.68 0.29 4.8348e-12 27284 1 1 1 1 99 ILE HD13 -1.324 A 0.68 0.29 4.8348e-12 27284 1 1 1 1 99 ILE N 124.722 . 121.46 4.28 4.4597e-01 27284 1 1 1 1 146 LEU C 179.050 . 176.99 1.98 2.9815e-01 27284 1 1 1 1 146 LEU CA 58.037 . 55.62 2.13 2.5648e-01 27284 1 1 1 1 146 LEU CB 41.312 . 42.31 1.88 5.9552e-01 27284 1 1 1 1 146 LEU CG 25.719 . 26.78 1.1 3.3477e-01 27284 1 1 1 1 146 LEU CD1 24.749 . 24.72 1.59 9.8545e-01 27284 1 1 1 1 146 LEU H 7.733 . 8.23 0.65 4.4450e-01 27284 1 1 1 1 146 LEU HA 3.093 . 4.32 0.47 9.0373e-03 27284 1 1 1 1 146 LEU HB2 0.123 S 1.61 0.34 1.2225e-05 27284 1 1 1 1 146 LEU HB3 1.247 . 1.52 0.36 4.4825e-01 27284 1 1 1 1 146 LEU HG -0.624 S 1.51 0.33 1.0019e-10 27284 1 1 1 1 146 LEU HD11 -3.095 A 0.75 0.28 6.5177e-43 27284 1 1 1 1 146 LEU HD12 -3.095 A 0.75 0.28 6.5177e-43 27284 1 1 1 1 146 LEU HD13 -3.095 A 0.75 0.28 6.5177e-43 27284 1 1 1 1 146 LEU HD21 -1.621 S 0.73 0.29 5.1929e-16 27284 1 1 1 1 146 LEU HD22 -1.621 S 0.73 0.29 5.1929e-16 27284 1 1 1 1 146 LEU HD23 -1.621 S 0.73 0.29 5.1929e-16 27284 1 1 1 1 146 LEU N 124.432 . 121.86 3.9 5.0958e-01 27284 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 31 LEU LEU 0.3 27284 1 1 1 1 31 LEU ASP 0.26 27284 1 1 1 1 31 LEU ARG 0.13 27284 1 1 1 1 31 LEU LYS 0.1 27284 1 1 1 1 31 LEU PHE 0.04 27284 1 1 1 1 31 LEU CYS 0.04 27284 1 1 1 1 31 LEU ASN 0.04 27284 1 1 1 1 31 LEU TYR 0.02 27284 1 1 1 1 31 LEU GLY 0.01 27284 1 1 1 1 60 SER SER 0.99 27284 1 1 1 1 74 LEU CYS 0.48 27284 1 1 1 1 74 LEU LEU 0.4 27284 1 1 1 1 74 LEU ALA 0.11 27284 1 1 1 1 78 LEU CYS 0.58 27284 1 1 1 1 78 LEU LEU 0.37 27284 1 1 1 1 78 LEU ALA 0.03 27284 1 1 1 1 99 ILE CYS 0.79 27284 1 1 1 1 99 ILE ILE 0.2 27284 1 1 1 1 146 LEU LEU 0.52 27284 1 1 1 1 146 LEU CYS 0.43 27284 1 1 1 1 146 LEU LYS 0.03 27284 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 27284 _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 27284 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 27284 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 27284 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 27284 _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_