data_AVS_bmrb_pdb_report_30133 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 30133 _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 1 MET Anomalous Suspicious Suspicious Anomalous Suspicious Indeterminable "H > HA" 1.0000 30133 1 1 1 1 11 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9998 30133 1 1 1 1 11 LYS . . . . . . "HE2 > HB3" 0.9957 30133 1 1 1 1 11 LYS . . . . . . "HE3 > HB3" 0.9974 30133 1 1 1 1 40 ARG Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "H > HA" 0.9994 30133 1 1 1 1 40 ARG . . . . . . "H > HD2" 1.0000 30133 1 1 1 1 40 ARG . . . . . . "H > HD3" 1.0000 30133 1 1 1 1 129 ILE Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 30133 1 1 1 1 146 THR Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "H > HA" 1.0000 30133 1 1 1 1 146 THR . . . . . . "H > HB" 0.9995 30133 1 1 1 1 159 LEU Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "H > HA" 0.9998 30133 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 1 MET C 172.899 . 176.18 2.09 1.1645e-01 30133 1 1 1 1 1 MET CA 62.665 . 56.11 2.23 3.2878e-03 30133 1 1 1 1 1 MET CB 30.866 . 32.99 2.24 3.4302e-01 30133 1 1 1 1 1 MET CG 26.795 S 32.01 1.24 2.6034e-05 30133 1 1 1 1 1 MET CE 19.751 . 17.07 1.58 8.9728e-02 30133 1 1 1 1 1 MET H 2.238 A 8.26 0.6 1.0517e-23 30133 1 1 1 1 1 MET HA 3.913 . 4.41 0.48 3.0047e-01 30133 1 1 1 1 1 MET HB2 1.762 . 2.03 0.34 4.3056e-01 30133 1 1 1 1 1 MET HB3 1.735 . 1.99 0.34 4.5325e-01 30133 1 1 1 1 1 MET HG2 1.537 . 2.42 0.35 1.1641e-02 30133 1 1 1 1 1 MET HG3 1.936 . 2.39 0.38 2.3219e-01 30133 1 1 1 1 1 MET HE1 1.955 . 1.89 0.46 8.8763e-01 30133 1 1 1 1 1 MET HE2 1.955 . 1.89 0.46 8.8763e-01 30133 1 1 1 1 1 MET HE3 1.955 . 1.89 0.46 8.8763e-01 30133 1 1 1 1 11 LYS C 180.015 . 176.64 2 9.1507e-02 30133 1 1 1 1 11 LYS CA 60.219 . 56.95 2.2 1.3730e-01 30133 1 1 1 1 11 LYS CB 33.479 . 32.79 1.78 6.9870e-01 30133 1 1 1 1 11 LYS CG 23.016 . 24.89 1.13 9.7235e-02 30133 1 1 1 1 11 LYS CD 26.423 . 28.96 1.08 1.8820e-02 30133 1 1 1 1 11 LYS CE 43.416 . 41.89 0.82 6.2748e-02 30133 1 1 1 1 11 LYS H 7.396 . 8.19 0.6 1.8572e-01 30133 1 1 1 1 11 LYS HA 5.285 . 4.27 0.44 2.1065e-02 30133 1 1 1 1 11 LYS HB2 1.814 . 1.78 0.25 8.9182e-01 30133 1 1 1 1 11 LYS HB3 5.676 A 1.74 0.27 3.8897e-48 30133 1 1 1 1 11 LYS HG2 1.462 . 1.37 0.26 7.2345e-01 30133 1 1 1 1 11 LYS HG3 1.400 . 1.35 0.28 8.5827e-01 30133 1 1 1 1 11 LYS HD2 1.661 . 1.61 0.22 8.1668e-01 30133 1 1 1 1 11 LYS HD3 1.637 . 1.6 0.22 8.6644e-01 30133 1 1 1 1 11 LYS HE2 3.136 . 2.92 0.19 2.5560e-01 30133 1 1 1 1 11 LYS HE3 3.099 . 2.91 0.2 3.4466e-01 30133 1 1 1 1 11 LYS N 120.356 . 121.05 3.77 8.5395e-01 30133 1 1 1 1 40 ARG C 173.630 . 176.41 2.03 1.7086e-01 30133 1 1 1 1 40 ARG CA 54.750 . 56.77 2.31 3.8187e-01 30133 1 1 1 1 40 ARG CB 31.300 . 30.7 1.83 7.4301e-01 30133 1 1 1 1 40 ARG CG 23.555 . 27.21 1.2 2.3204e-03 30133 1 1 1 1 40 ARG CD 43.769 . 43.16 0.88 4.8891e-01 30133 1 1 1 1 40 ARG H 2.336 A 8.24 0.61 3.7145e-22 30133 1 1 1 1 40 ARG HA 4.390 . 4.3 0.46 8.4488e-01 30133 1 1 1 1 40 ARG HB2 1.415 . 1.79 0.27 1.6487e-01 30133 1 1 1 1 40 ARG HB3 1.365 . 1.76 0.28 1.5833e-01 30133 1 1 1 1 40 ARG HG2 0.212 S 1.57 0.27 4.9143e-07 30133 1 1 1 1 40 ARG HG3 0.176 S 1.54 0.29 2.5580e-06 30133 1 1 1 1 40 ARG HD2 3.620 . 3.12 0.24 3.7221e-02 30133 1 1 1 1 40 ARG HD3 3.581 . 3.1 0.26 6.4314e-02 30133 1 1 1 1 129 ILE C 175.694 . 175.85 1.92 9.3524e-01 30133 1 1 1 1 129 ILE CA 60.381 . 61.61 2.68 6.4653e-01 30133 1 1 1 1 129 ILE CB 40.570 . 38.63 2.02 3.3686e-01 30133 1 1 1 1 129 ILE CG1 29.786 . 27.71 1.68 2.1656e-01 30133 1 1 1 1 129 ILE CG2 23.340 S 17.53 1.36 1.9368e-05 30133 1 1 1 1 129 ILE CD1 11.523 . 13.43 1.67 2.5349e-01 30133 1 1 1 1 129 ILE H 6.606 . 8.28 0.68 1.3826e-02 30133 1 1 1 1 129 ILE HA 4.265 . 4.18 0.56 8.7936e-01 30133 1 1 1 1 129 ILE HB 2.381 . 1.78 0.29 3.8227e-02 30133 1 1 1 1 129 ILE HG12 2.310 . 1.28 0.4 1.0024e-02 30133 1 1 1 1 129 ILE HG13 2.310 . 1.19 0.41 6.3007e-03 30133 1 1 1 1 129 ILE HG21 2.248 A 0.77 0.27 4.3981e-08 30133 1 1 1 1 129 ILE HG22 2.248 A 0.77 0.27 4.3981e-08 30133 1 1 1 1 129 ILE HG23 2.248 A 0.77 0.27 4.3981e-08 30133 1 1 1 1 129 ILE HD11 2.201 S 0.68 0.29 1.5643e-07 30133 1 1 1 1 129 ILE HD12 2.201 S 0.68 0.29 1.5643e-07 30133 1 1 1 1 129 ILE HD13 2.201 S 0.68 0.29 1.5643e-07 30133 1 1 1 1 129 ILE N 120.071 . 121.46 4.28 7.4553e-01 30133 1 1 1 1 146 THR C 176.171 . 174.54 1.76 3.5408e-01 30133 1 1 1 1 146 THR CA 66.791 . 62.22 2.59 7.7587e-02 30133 1 1 1 1 146 THR CB 68.865 . 69.73 1.63 5.9564e-01 30133 1 1 1 1 146 THR CG2 22.242 . 21.55 1.11 5.3301e-01 30133 1 1 1 1 146 THR H 2.709 A 8.24 0.62 4.6223e-19 30133 1 1 1 1 146 THR HA 4.847 . 4.46 0.48 4.2010e-01 30133 1 1 1 1 146 THR HB 4.179 . 4.17 0.33 9.7824e-01 30133 1 1 1 1 146 THR HG21 0.169 S 1.14 0.23 2.4242e-05 30133 1 1 1 1 146 THR HG22 0.169 S 1.14 0.23 2.4242e-05 30133 1 1 1 1 146 THR HG23 0.169 S 1.14 0.23 2.4242e-05 30133 1 1 1 1 159 LEU C 177.537 . 176.99 1.98 7.8235e-01 30133 1 1 1 1 159 LEU CA 56.698 . 55.62 2.13 6.1278e-01 30133 1 1 1 1 159 LEU CB 42.871 . 42.31 1.88 7.6539e-01 30133 1 1 1 1 159 LEU CG 27.409 . 26.78 1.1 5.6745e-01 30133 1 1 1 1 159 LEU CD1 26.755 . 24.72 1.59 2.0059e-01 30133 1 1 1 1 159 LEU CD2 26.704 . 24.05 1.7 1.1848e-01 30133 1 1 1 1 159 LEU H 1.710 A 8.23 0.65 1.1164e-23 30133 1 1 1 1 159 LEU HA 3.944 . 4.32 0.47 4.2371e-01 30133 1 1 1 1 159 LEU HB2 1.107 . 1.61 0.34 1.3903e-01 30133 1 1 1 1 159 LEU HB3 1.091 . 1.52 0.36 2.3339e-01 30133 1 1 1 1 159 LEU HG 1.465 . 1.51 0.33 8.9153e-01 30133 1 1 1 1 159 LEU HD11 0.534 . 0.75 0.28 4.4045e-01 30133 1 1 1 1 159 LEU HD12 0.534 . 0.75 0.28 4.4045e-01 30133 1 1 1 1 159 LEU HD13 0.534 . 0.75 0.28 4.4045e-01 30133 1 1 1 1 159 LEU HD21 0.567 . 0.73 0.29 5.7407e-01 30133 1 1 1 1 159 LEU HD22 0.567 . 0.73 0.29 5.7407e-01 30133 1 1 1 1 159 LEU HD23 0.567 . 0.73 0.29 5.7407e-01 30133 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 1 MET CYS 0.98 30133 1 1 1 1 11 LYS CYS 0.64 30133 1 1 1 1 11 LYS ARG 0.21 30133 1 1 1 1 11 LYS GLY 0.11 30133 1 1 1 1 11 LYS LYS 0.01 30133 1 1 1 1 40 ARG CYS 0.59 30133 1 1 1 1 40 ARG GLY 0.25 30133 1 1 1 1 40 ARG LYS 0.08 30133 1 1 1 1 40 ARG ALA 0.03 30133 1 1 1 1 40 ARG ARG 0.03 30133 1 1 1 1 129 ILE CYS 0.99 30133 1 1 1 1 146 THR THR 0.96 30133 1 1 1 1 146 THR CYS 0.03 30133 1 1 1 1 159 LEU CYS 0.38 30133 1 1 1 1 159 LEU ARG 0.29 30133 1 1 1 1 159 LEU LEU 0.27 30133 1 1 1 1 159 LEU GLY 0.03 30133 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 30133 _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 30133 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 30133 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 30133 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 30133 _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_