data_AVS_bmrb_pdb_report_11208 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11208 _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 25 THR Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11208 1 1 1 1 31 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11208 1 1 1 1 31 TRP . . . . . . "HE1 > HZ3" 0.9924 11208 1 1 1 1 84 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11208 1 1 1 1 84 ARG . . . . . . "HD3 > HB3" 0.9958 11208 1 1 1 1 84 ARG . . . . . . "HD3 > HG2" 0.9974 11208 1 1 1 1 84 ARG . . . . . . "HD3 > HG3" 0.9982 11208 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 25 THR C 174.099 . 174.6 1.8 7.8076e-01 11208 1 1 1 1 25 THR CA 59.224 . 62.15 2.72 2.8205e-01 11208 1 1 1 1 25 THR CB 70.701 . 69.64 1.7 5.3255e-01 11208 1 1 1 1 25 THR CG2 21.233 . 21.44 1.39 8.8162e-01 11208 1 1 1 1 25 THR H 7.725 . 8.27 0.62 3.7938e-01 11208 1 1 1 1 25 THR HA 4.585 . 4.48 0.5 8.3367e-01 11208 1 1 1 1 25 THR HB 4.742 . 4.17 0.37 1.2212e-01 11208 1 1 1 1 25 THR HG21 1.120 . 1.16 0.28 8.8640e-01 11208 1 1 1 1 25 THR HG22 1.120 . 1.16 0.28 8.8640e-01 11208 1 1 1 1 25 THR HG23 1.120 . 1.16 0.28 8.8640e-01 11208 1 1 1 1 25 THR N 141.606 A 115.7 5.05 2.8989e-07 11208 1 1 1 1 31 TRP C 173.483 . 176.1 1.89 1.6616e-01 11208 1 1 1 1 31 TRP CA 56.296 . 57.71 2.65 5.9363e-01 11208 1 1 1 1 31 TRP CB 31.150 . 30.16 2.19 6.5123e-01 11208 1 1 1 1 31 TRP CD1 124.765 . 126.16 1.76 4.2800e-01 11208 1 1 1 1 31 TRP CE3 119.256 . 120.38 1.5 4.5366e-01 11208 1 1 1 1 31 TRP CZ2 115.474 . 114.19 1.09 2.3880e-01 11208 1 1 1 1 31 TRP CZ3 120.777 . 121.57 1.76 6.5230e-01 11208 1 1 1 1 31 TRP CH2 123.531 . 123.75 1.34 8.7018e-01 11208 1 1 1 1 31 TRP H 7.946 . 8.35 0.84 6.3055e-01 11208 1 1 1 1 31 TRP HA 5.326 . 4.74 0.55 2.8667e-01 11208 1 1 1 1 31 TRP HB2 3.372 . 3.22 0.36 6.7286e-01 11208 1 1 1 1 31 TRP HB3 3.269 . 3.18 0.36 8.0474e-01 11208 1 1 1 1 31 TRP HD1 6.448 . 7.16 0.34 3.6250e-02 11208 1 1 1 1 31 TRP HE1 5.611 A 10.13 0.53 1.5095e-17 11208 1 1 1 1 31 TRP HE3 6.825 . 7.17 1.03 7.3766e-01 11208 1 1 1 1 31 TRP HZ2 7.006 . 7.14 0.89 8.8032e-01 11208 1 1 1 1 31 TRP HZ3 6.524 . 6.68 1.02 8.7844e-01 11208 1 1 1 1 31 TRP HH2 6.546 . 6.82 0.94 7.7068e-01 11208 1 1 1 1 31 TRP N 120.738 . 121.87 4.58 8.0478e-01 11208 1 1 1 1 31 TRP NE1 123.997 . 129.48 2.56 3.2210e-02 11208 1 1 1 1 84 ARG C 172.377 . 176.49 2.16 5.6889e-02 11208 1 1 1 1 84 ARG CA 54.189 . 56.95 2.41 2.5194e-01 11208 1 1 1 1 84 ARG CB 33.839 . 30.66 1.77 7.2487e-02 11208 1 1 1 1 84 ARG CG 24.940 . 27.31 1.65 1.5090e-01 11208 1 1 1 1 84 ARG CD 43.054 . 43.1 1.1 9.6664e-01 11208 1 1 1 1 84 ARG H 9.236 . 8.24 0.6 9.6914e-02 11208 1 1 1 1 84 ARG HA 4.947 . 4.27 0.44 1.2389e-01 11208 1 1 1 1 84 ARG HB2 0.780 S 1.79 0.28 3.0959e-04 11208 1 1 1 1 84 ARG HB3 1.455 . 1.78 0.28 2.4576e-01 11208 1 1 1 1 84 ARG HG2 1.022 . 1.58 0.27 3.8766e-02 11208 1 1 1 1 84 ARG HG3 1.145 . 1.58 0.27 1.0716e-01 11208 1 1 1 1 84 ARG HD2 2.702 . 3.13 0.23 6.2763e-02 11208 1 1 1 1 84 ARG HD3 0.642 A 3.13 0.22 1.1831e-29 11208 1 1 1 1 84 ARG HE 6.526 . 7.32 0.52 1.2678e-01 11208 1 1 1 1 84 ARG N 124.431 . 120.61 3.9 3.2721e-01 11208 1 1 1 1 84 ARG NE 84.415 . 89.8 12.83 6.7469e-01 11208 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 25 THR THR 0.81 11208 1 1 1 1 25 THR CYS 0.17 11208 1 1 1 1 31 TRP CYS 0.5 11208 1 1 1 1 31 TRP TRP 0.49 11208 1 1 1 1 84 ARG CYS 0.45 11208 1 1 1 1 84 ARG LYS 0.35 11208 1 1 1 1 84 ARG ARG 0.11 11208 1 1 1 1 84 ARG GLY 0.07 11208 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11208 _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.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 11208 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11208 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11208 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11208 _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_