data_AVS_bmrb_pdb_report_30208 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 30208 _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 5 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 30208 1 1 1 1 6 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 30208 1 1 1 1 6 ARG . . . . . . "HD3 > HB2" 0.9950 30208 1 1 1 1 39 ILE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 30208 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 30208 1 1 1 2 2 ZN UNSUPPORTED . . . . . . . 30208 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 5 MET CA 55.23 . 56.11 2.23 6.9312e-01 30208 1 1 1 1 5 MET CB 33.361 . 32.99 2.24 8.6845e-01 30208 1 1 1 1 5 MET CG 32.644 . 32.01 1.24 6.0915e-01 30208 1 1 1 1 5 MET CE 17.213 . 17.07 1.58 9.2789e-01 30208 1 1 1 1 5 MET H 177 A 8.26 0.6 0.0000e+00 30208 1 1 1 1 5 MET HA 8.468 A 4.41 0.48 2.8109e-17 30208 1 1 1 1 5 MET HB2 4.557 A 2.03 0.34 1.0668e-13 30208 1 1 1 1 5 MET HB3 2.09 . 1.99 0.34 7.6867e-01 30208 1 1 1 1 5 MET HG2 2.035 . 2.42 0.35 2.7133e-01 30208 1 1 1 1 5 MET HG3 2.563 . 2.39 0.38 6.4892e-01 30208 1 1 1 1 5 MET HE1 2.108 . 1.89 0.46 6.3556e-01 30208 1 1 1 1 5 MET HE2 2.108 . 1.89 0.46 6.3556e-01 30208 1 1 1 1 5 MET HE3 2.108 . 1.89 0.46 6.3556e-01 30208 1 1 1 1 5 MET N 122.839 . 120.09 3.57 4.4128e-01 30208 1 1 1 1 6 ARG CA 56.117 . 56.77 2.31 7.7742e-01 30208 1 1 1 1 6 ARG CB 31.577 . 30.7 1.83 6.3177e-01 30208 1 1 1 1 6 ARG CG 27.371 . 27.21 1.2 8.9327e-01 30208 1 1 1 1 6 ARG CD 43.572 . 43.16 0.88 6.3965e-01 30208 1 1 1 1 6 ARG H 178 A 8.24 0.61 0.0000e+00 30208 1 1 1 1 6 ARG HA 8.458 A 4.3 0.46 1.5792e-19 30208 1 1 1 1 6 ARG HB2 4.52 A 1.79 0.27 4.9322e-24 30208 1 1 1 1 6 ARG HB3 1.834 . 1.76 0.28 7.9156e-01 30208 1 1 1 1 6 ARG HG2 2.046 . 1.57 0.27 7.7907e-02 30208 1 1 1 1 6 ARG HG3 1.711 . 1.54 0.29 5.5542e-01 30208 1 1 1 1 6 ARG HD2 3.267 . 3.12 0.24 5.4021e-01 30208 1 1 1 1 6 ARG HD3 3.194 . 3.1 0.26 7.1770e-01 30208 1 1 1 1 6 ARG N 123.135 . 120.8 3.68 5.2575e-01 30208 1 1 1 1 39 ILE CA 60.184 . 61.61 2.68 5.9466e-01 30208 1 1 1 1 39 ILE CB 39.851 . 38.63 2.02 5.4554e-01 30208 1 1 1 1 39 ILE CG1 28.018 . 27.71 1.68 8.5454e-01 30208 1 1 1 1 39 ILE CG2 14.329 . 17.53 1.36 1.8589e-02 30208 1 1 1 1 39 ILE CD1 16.643 . 13.43 1.67 5.4361e-02 30208 1 1 1 1 39 ILE HA 4.136 . 4.18 0.56 9.3737e-01 30208 1 1 1 1 39 ILE HB 1.813 . 1.78 0.29 9.0940e-01 30208 1 1 1 1 39 ILE HG12 0.601 . 1.28 0.4 8.9602e-02 30208 1 1 1 1 39 ILE HG21 0.876 . 0.77 0.27 6.9462e-01 30208 1 1 1 1 39 ILE HG22 0.876 . 0.77 0.27 6.9462e-01 30208 1 1 1 1 39 ILE HG23 0.876 . 0.77 0.27 6.9462e-01 30208 1 1 1 1 39 ILE HD11 0.691 . 0.68 0.29 9.6974e-01 30208 1 1 1 1 39 ILE HD12 0.691 . 0.68 0.29 9.6974e-01 30208 1 1 1 1 39 ILE HD13 0.691 . 0.68 0.29 9.6974e-01 30208 1 1 1 1 39 ILE N 9.27 A 121.46 4.28 0.0000e+00 30208 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 5 MET MET 0.49 30208 1 1 1 1 5 MET CYS 0.32 30208 1 1 1 1 5 MET ALA 0.17 30208 1 1 1 1 6 ARG ARG 0.46 30208 1 1 1 1 6 ARG CYS 0.38 30208 1 1 1 1 6 ARG GLY 0.08 30208 1 1 1 1 6 ARG LYS 0.06 30208 1 1 1 1 39 ILE CYS 0.89 30208 1 1 1 1 39 ILE ILE 0.1 30208 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 30208 _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 30208 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 30208 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 30208 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 30208 _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_