data_AVS_bmrb_pdb_report_5532 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5532 _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 5532 1 1 1 1 72 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5532 1 1 1 1 73 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5532 1 1 1 1 122 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5532 1 1 1 1 1 PRO Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 5532 1 1 1 1 3 PRO Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 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 5532 1 1 1 1 72 ILE C 174.662 . 175.82 1.95 5.5262e-01 5532 1 1 1 1 72 ILE CA 58.890 . 61.59 2.78 3.3144e-01 5532 1 1 1 1 72 ILE CB 44.847 M 38.58 2.09 2.7125e-03 5532 1 1 1 1 72 ILE CG2 17.210 . 17.36 1.6 9.2531e-01 5532 1 1 1 1 72 ILE CD1 15.157 . 13.41 1.91 3.6037e-01 5532 1 1 1 1 72 ILE H 8.763 . 8.26 0.71 4.7867e-01 5532 1 1 1 1 72 ILE HA 5.360 . 4.2 0.56 3.8319e-02 5532 1 1 1 1 72 ILE HB 1.695 . 1.8 0.31 7.3483e-01 5532 1 1 1 1 72 ILE HG2 0.841 . 0.8 0.29 8.8757e-01 5532 1 1 1 1 72 ILE HD1 0.624 . 0.7 0.3 8.0001e-01 5532 1 1 1 1 72 ILE N 117.261 . 121.6 4.72 3.5795e-01 5532 1 1 1 1 73 CYS C 173.146 . 174.78 1.99 4.1159e-01 5532 1 1 1 1 73 CYS CA 57.758 . 57.43 3.41 9.2337e-01 5532 1 1 1 1 73 CYS CB 29.246 . 34.15 6.77 4.6884e-01 5532 1 1 1 1 73 CYS H 8.867 . 8.42 0.66 4.9823e-01 5532 1 1 1 1 73 CYS HA 5.128 . 4.73 0.57 4.8502e-01 5532 1 1 1 1 73 CYS HB2 2.377 . 2.95 0.43 1.8268e-01 5532 1 1 1 1 73 CYS HB3 2.626 . 2.98 0.45 4.3148e-01 5532 1 1 1 1 73 CYS HG 1.210 M 1.66 0.48 3.4850e-01 5532 1 1 1 1 73 CYS N 119.997 . 119.95 4.79 9.9217e-01 5532 1 1 1 1 122 SER C 171.202 . 174.53 1.73 5.4392e-02 5532 1 1 1 1 122 SER CA 56.549 . 58.57 2.12 3.4044e-01 5532 1 1 1 1 122 SER CB 60.516 . 63.8 1.57 3.6464e-02 5532 1 1 1 1 122 SER H 7.816 . 8.29 0.62 4.4456e-01 5532 1 1 1 1 122 SER HA 4.273 . 4.51 0.43 5.8152e-01 5532 1 1 1 1 122 SER HB2 1.168 M 3.88 0.29 8.6230e-21 5532 1 1 1 1 122 SER HB3 1.884 S 3.87 0.31 1.4895e-10 5532 1 1 1 1 122 SER HG 6.893 . 5.33 1.16 1.7785e-01 5532 1 1 1 1 122 SER N 116.130 . 116.3 3.95 9.6567e-01 5532 1 1 1 1 1 PRO C 156.212 M 176.7 1.69 7.9709e-34 5532 1 1 1 1 1 PRO CA 61.910 . 63.3 1.64 3.9668e-01 5532 1 1 1 1 1 PRO CB 32.527 . 31.81 1.54 6.4151e-01 5532 1 1 1 1 1 PRO CG 26.093 . 27.14 1.18 3.7492e-01 5532 1 1 1 1 1 PRO CD 49.220 . 50.28 1.04 3.0809e-01 5532 1 1 1 1 1 PRO HA 4.297 . 4.41 0.36 7.5361e-01 5532 1 1 1 1 1 PRO HB2 1.808 . 2.05 0.39 5.3492e-01 5532 1 1 1 1 1 PRO HB3 2.259 . 2.05 0.39 5.9203e-01 5532 1 1 1 1 1 PRO HG2 1.658 . 1.93 0.36 4.4992e-01 5532 1 1 1 1 1 PRO HG3 1.852 . 1.92 0.37 8.5418e-01 5532 1 1 1 1 1 PRO HD2 3.158 . 3.64 0.36 1.8061e-01 5532 1 1 1 1 3 PRO C 150.585 M 176.7 1.69 7.2390e-54 5532 1 1 1 1 3 PRO CB 32.008 . 31.81 1.54 8.9770e-01 5532 1 1 1 1 3 PRO CG 27.621 . 27.14 1.18 6.8355e-01 5532 1 1 1 1 3 PRO CD 50.420 . 50.28 1.04 8.9292e-01 5532 1 1 1 1 3 PRO HA 4.336 . 4.41 0.36 8.3714e-01 5532 1 1 1 1 3 PRO HB2 1.789 . 2.05 0.39 5.0335e-01 5532 1 1 1 1 3 PRO HB3 1.900 . 2.05 0.39 7.0052e-01 5532 1 1 1 1 3 PRO HG2 1.733 . 1.93 0.36 5.8423e-01 5532 1 1 1 1 3 PRO HG3 2.030 . 1.92 0.37 7.6624e-01 5532 1 1 1 1 3 PRO HD2 3.574 . 3.64 0.36 8.5454e-01 5532 1 1 1 1 3 PRO HD3 3.852 . 3.63 0.4 5.7889e-01 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 5532 1 1 1 1 72 ILE GLY 0.7 5532 1 1 1 1 72 ILE CYS 0.25 5532 1 1 1 1 72 ILE ILE 0.02 5532 1 1 1 1 72 ILE ALA 0.01 5532 1 1 1 1 73 CYS TRP 0.14 5532 1 1 1 1 73 CYS GLU 0.13 5532 1 1 1 1 73 CYS GLN 0.13 5532 1 1 1 1 73 CYS LYS 0.13 5532 1 1 1 1 73 CYS HIS 0.12 5532 1 1 1 1 73 CYS CYS 0.11 5532 1 1 1 1 73 CYS ARG 0.1 5532 1 1 1 1 73 CYS ILE 0.04 5532 1 1 1 1 73 CYS MET 0.03 5532 1 1 1 1 73 CYS LEU 0.01 5532 1 1 1 1 122 SER SER 0.96 5532 1 1 1 1 122 SER CYS 0.03 5532 1 1 1 1 1 PRO PRO 0.58 5532 1 1 1 1 1 PRO CYS 0.4 5532 1 1 1 1 3 PRO PRO 0.82 5532 1 1 1 1 3 PRO CYS 0.09 5532 1 1 1 1 3 PRO ARG 0.03 5532 1 1 1 1 3 PRO LYS 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5532 _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 5532 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 5532 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5532 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5532 _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_