data_AVS_bmrb_pdb_report_16107 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16107 _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 40 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16107 1 1 1 1 61 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16107 1 1 1 1 74 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 16107 1 1 1 1 106 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16107 1 1 1 1 125 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16107 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 40 THR C 176.637 . 174.6 1.8 2.5777e-01 16107 1 1 1 1 40 THR CA 57.351 . 62.15 2.72 7.7675e-02 16107 1 1 1 1 40 THR CB 71.170 . 69.64 1.7 3.6812e-01 16107 1 1 1 1 40 THR CG2 20.524 . 21.44 1.39 5.0990e-01 16107 1 1 1 1 40 THR H 7.500 . 8.27 0.62 2.1426e-01 16107 1 1 1 1 40 THR HA 4.779 . 4.48 0.5 5.4984e-01 16107 1 1 1 1 40 THR HB 4.692 . 4.17 0.37 1.5830e-01 16107 1 1 1 1 40 THR HG1 10.027 A 4.4 1.92 3.3817e-03 16107 1 1 1 1 40 THR HG21 1.122 . 1.16 0.28 8.9205e-01 16107 1 1 1 1 40 THR HG22 1.122 . 1.16 0.28 8.9205e-01 16107 1 1 1 1 40 THR HG23 1.122 . 1.16 0.28 8.9205e-01 16107 1 1 1 1 40 THR N 107.742 . 115.7 5.05 1.1506e-01 16107 1 1 1 1 61 MET C 177.258 . 176.3 2.13 6.5288e-01 16107 1 1 1 1 61 MET CA 55.916 . 56.16 2.34 9.1695e-01 16107 1 1 1 1 61 MET CB 32.738 . 32.9 2.23 9.4209e-01 16107 1 1 1 1 61 MET CG 31.446 . 32.07 1.45 6.6694e-01 16107 1 1 1 1 61 MET CE 16.601 . 17.21 3.42 8.5867e-01 16107 1 1 1 1 61 MET H 8.447 . 8.26 0.6 7.5529e-01 16107 1 1 1 1 61 MET HA 2.879 . 4.39 0.46 1.0206e-03 16107 1 1 1 1 61 MET HB2 2.049 . 2.03 0.38 9.6012e-01 16107 1 1 1 1 61 MET HB3 1.379 . 2.01 0.36 7.9640e-02 16107 1 1 1 1 61 MET HG2 1.674 . 2.44 0.36 3.3356e-02 16107 1 1 1 1 61 MET HG3 -0.229 A 2.41 0.4 4.1815e-11 16107 1 1 1 1 61 MET HE1 1.533 . 1.86 0.47 4.8659e-01 16107 1 1 1 1 61 MET HE2 1.533 . 1.86 0.47 4.8659e-01 16107 1 1 1 1 61 MET HE3 1.533 . 1.86 0.47 4.8659e-01 16107 1 1 1 1 61 MET N 123.437 . 120.1 3.88 3.8976e-01 16107 1 1 1 1 74 PRO C 174.708 . 176.7 1.69 2.3852e-01 16107 1 1 1 1 74 PRO CA 62.194 . 63.3 1.64 5.0006e-01 16107 1 1 1 1 74 PRO CB 34.058 . 31.81 1.54 1.4436e-01 16107 1 1 1 1 74 PRO CG 29.267 . 27.14 1.18 7.1460e-02 16107 1 1 1 1 74 PRO CD 52.430 . 50.28 1.04 3.8705e-02 16107 1 1 1 1 74 PRO HA 4.519 . 4.41 0.36 7.6206e-01 16107 1 1 1 1 74 PRO HB2 2.644 . 2.05 0.39 1.2774e-01 16107 1 1 1 1 74 PRO HB3 2.803 . 2.05 0.39 5.3512e-02 16107 1 1 1 1 74 PRO HG2 2.240 . 1.93 0.36 3.8918e-01 16107 1 1 1 1 74 PRO HG3 1.612 . 1.92 0.37 4.0517e-01 16107 1 1 1 1 74 PRO HD2 4.662 A 3.64 0.36 4.5271e-03 16107 1 1 1 1 74 PRO HD3 3.495 . 3.63 0.4 7.3574e-01 16107 1 1 1 1 106 THR C 172.553 . 174.6 1.8 2.5545e-01 16107 1 1 1 1 106 THR CA 60.718 . 62.15 2.72 5.9856e-01 16107 1 1 1 1 106 THR CB 71.290 . 69.64 1.7 3.3175e-01 16107 1 1 1 1 106 THR CG2 21.173 . 21.44 1.39 8.4767e-01 16107 1 1 1 1 106 THR H 5.865 A 8.27 0.62 1.0487e-04 16107 1 1 1 1 106 THR HA 4.643 . 4.48 0.5 7.4442e-01 16107 1 1 1 1 106 THR HB 3.841 . 4.17 0.37 3.7390e-01 16107 1 1 1 1 106 THR HG21 1.169 . 1.16 0.28 9.7436e-01 16107 1 1 1 1 106 THR HG22 1.169 . 1.16 0.28 9.7436e-01 16107 1 1 1 1 106 THR HG23 1.169 . 1.16 0.28 9.7436e-01 16107 1 1 1 1 106 THR N 119.622 . 115.7 5.05 4.3738e-01 16107 1 1 1 1 125 ARG C 175.125 . 176.49 2.16 5.2742e-01 16107 1 1 1 1 125 ARG CA 53.341 . 56.95 2.41 1.3426e-01 16107 1 1 1 1 125 ARG CB 35.385 . 30.66 1.77 7.5966e-03 16107 1 1 1 1 125 ARG CG 25.285 . 27.31 1.65 2.1972e-01 16107 1 1 1 1 125 ARG CD 43.290 . 43.1 1.1 8.6287e-01 16107 1 1 1 1 125 ARG H 9.127 . 8.24 0.6 1.3932e-01 16107 1 1 1 1 125 ARG HA 5.525 . 4.27 0.44 4.3408e-03 16107 1 1 1 1 125 ARG HB2 0.804 S 1.79 0.28 4.2923e-04 16107 1 1 1 1 125 ARG HB3 1.344 . 1.78 0.28 1.1944e-01 16107 1 1 1 1 125 ARG HG2 0.977 . 1.58 0.27 2.5527e-02 16107 1 1 1 1 125 ARG HG3 0.977 . 1.58 0.27 2.5527e-02 16107 1 1 1 1 125 ARG HD2 2.365 S 3.13 0.23 8.8074e-04 16107 1 1 1 1 125 ARG HD3 1.693 S 3.13 0.22 6.4976e-11 16107 1 1 1 1 125 ARG HE 6.013 . 7.32 0.52 1.1955e-02 16107 1 1 1 1 125 ARG HH11 5.698 A 6.74 0.31 7.7579e-04 16107 1 1 1 1 125 ARG HH12 5.698 A 6.75 0.32 1.0108e-03 16107 1 1 1 1 125 ARG HH21 5.698 . 6.72 0.32 1.4044e-03 16107 1 1 1 1 125 ARG HH22 5.698 . 6.72 0.33 1.9551e-03 16107 1 1 1 1 125 ARG N 126.358 . 120.61 3.9 1.4052e-01 16107 1 1 1 1 125 ARG NE 81.460 . 89.8 12.83 5.1567e-01 16107 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 40 THR THR 0.5 16107 1 1 1 1 40 THR CYS 0.29 16107 1 1 1 1 40 THR ALA 0.19 16107 1 1 1 1 61 MET MET 0.47 16107 1 1 1 1 61 MET CYS 0.42 16107 1 1 1 1 61 MET ALA 0.09 16107 1 1 1 1 74 PRO CYS 0.88 16107 1 1 1 1 74 PRO PRO 0.09 16107 1 1 1 1 74 PRO SER 0.02 16107 1 1 1 1 106 THR THR 0.88 16107 1 1 1 1 106 THR CYS 0.11 16107 1 1 1 1 125 ARG CYS 0.59 16107 1 1 1 1 125 ARG LYS 0.18 16107 1 1 1 1 125 ARG GLY 0.18 16107 1 1 1 1 125 ARG ARG 0.03 16107 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16107 _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 16107 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16107 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16107 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16107 _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_