data_AVS_bmrb_pdb_report_34131 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 34131 _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 11 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 16 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 33 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 42 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 66 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 91 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 94 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 1 1 1 1 124 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34131 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 11 THR C 171.804 . 174.54 1.76 1.2005e-01 34131 1 1 1 1 11 THR CA 59.475 . 62.22 2.59 2.8921e-01 34131 1 1 1 1 11 THR CB 72.597 . 69.73 1.63 7.8595e-02 34131 1 1 1 1 11 THR CG2 22.123 . 21.55 1.11 6.0570e-01 34131 1 1 1 1 11 THR H 9.688 . 8.24 0.62 1.9518e-02 34131 1 1 1 1 11 THR HA 5.262 . 4.46 0.48 9.4755e-02 34131 1 1 1 1 11 THR HB 4.344 . 4.17 0.33 5.9800e-01 34131 1 1 1 1 11 THR HG1 -1.601 A 4.92 1.58 3.6718e-05 34131 1 1 1 1 11 THR HG21 1.314 . 1.14 0.23 4.4934e-01 34131 1 1 1 1 11 THR HG22 1.314 . 1.14 0.23 4.4934e-01 34131 1 1 1 1 11 THR HG23 1.314 . 1.14 0.23 4.4934e-01 34131 1 1 1 1 11 THR N 112.070 . 115.42 4.75 4.8065e-01 34131 1 1 1 1 16 THR C 175.069 . 174.54 1.76 7.6374e-01 34131 1 1 1 1 16 THR CA 62.003 . 62.22 2.59 9.3323e-01 34131 1 1 1 1 16 THR CB 69.541 . 69.73 1.63 9.0769e-01 34131 1 1 1 1 16 THR CG2 21.365 . 21.55 1.11 8.6763e-01 34131 1 1 1 1 16 THR H 8.723 . 8.24 0.62 4.3596e-01 34131 1 1 1 1 16 THR HA 4.608 . 4.46 0.48 7.5783e-01 34131 1 1 1 1 16 THR HB 4.148 . 4.17 0.33 9.4685e-01 34131 1 1 1 1 16 THR HG1 -1.636 A 4.92 1.58 3.3340e-05 34131 1 1 1 1 16 THR HG21 1.146 . 1.14 0.23 9.7919e-01 34131 1 1 1 1 16 THR HG22 1.146 . 1.14 0.23 9.7919e-01 34131 1 1 1 1 16 THR HG23 1.146 . 1.14 0.23 9.7919e-01 34131 1 1 1 1 16 THR N 110.986 . 115.42 4.75 3.5058e-01 34131 1 1 1 1 33 THR C 175.863 . 174.54 1.76 4.5223e-01 34131 1 1 1 1 33 THR CA 62.961 . 62.22 2.59 7.7480e-01 34131 1 1 1 1 33 THR CB 69.330 . 69.73 1.63 8.0615e-01 34131 1 1 1 1 33 THR CG2 21.719 . 21.55 1.11 8.7899e-01 34131 1 1 1 1 33 THR H 8.458 . 8.24 0.62 7.2513e-01 34131 1 1 1 1 33 THR HA 4.360 . 4.46 0.48 8.3497e-01 34131 1 1 1 1 33 THR HB 4.185 . 4.17 0.33 9.6375e-01 34131 1 1 1 1 33 THR HG1 -1.428 A 4.92 1.58 5.8764e-05 34131 1 1 1 1 33 THR HG21 1.267 . 1.14 0.23 5.8083e-01 34131 1 1 1 1 33 THR HG22 1.267 . 1.14 0.23 5.8083e-01 34131 1 1 1 1 33 THR HG23 1.267 . 1.14 0.23 5.8083e-01 34131 1 1 1 1 33 THR N 119.848 . 115.42 4.75 3.5123e-01 34131 1 1 1 1 42 CYS C 176.140 . 174.95 2.07 5.6537e-01 34131 1 1 1 1 42 CYS CA 62.515 . 58.3 3.33 2.0560e-01 34131 1 1 1 1 42 CYS CB 26.767 . 32.49 6.01 3.4097e-01 34131 1 1 1 1 42 CYS H 8.032 . 8.39 0.67 5.9311e-01 34131 1 1 1 1 42 CYS HA 2.850 S 4.66 0.55 9.9864e-04 34131 1 1 1 1 42 CYS HB2 2.093 . 2.96 0.44 4.8786e-02 34131 1 1 1 1 42 CYS HB3 2.093 . 2.89 0.46 8.3165e-02 34131 1 1 1 1 42 CYS HG -1.726 A 1.98 1.38 7.2420e-03 34131 1 1 1 1 42 CYS N 122.212 . 120.17 4.64 6.5987e-01 34131 1 1 1 1 66 THR C 175.598 . 174.54 1.76 5.4775e-01 34131 1 1 1 1 66 THR CA 63.711 . 62.22 2.59 5.6483e-01 34131 1 1 1 1 66 THR CB 69.396 . 69.73 1.63 8.3764e-01 34131 1 1 1 1 66 THR CG2 21.519 . 21.55 1.11 9.7772e-01 34131 1 1 1 1 66 THR H 7.305 . 8.24 0.62 1.3154e-01 34131 1 1 1 1 66 THR HA 4.301 . 4.46 0.48 7.4046e-01 34131 1 1 1 1 66 THR HB 4.162 . 4.17 0.33 9.8066e-01 34131 1 1 1 1 66 THR HG1 -1.783 A 4.92 1.58 2.2114e-05 34131 1 1 1 1 66 THR HG21 1.211 . 1.14 0.23 7.5755e-01 34131 1 1 1 1 66 THR HG22 1.211 . 1.14 0.23 7.5755e-01 34131 1 1 1 1 66 THR HG23 1.211 . 1.14 0.23 7.5755e-01 34131 1 1 1 1 66 THR N 110.613 . 115.42 4.75 3.1154e-01 34131 1 1 1 1 91 CYS C 172.926 . 174.95 2.07 3.2818e-01 34131 1 1 1 1 91 CYS CA 56.191 . 58.3 3.33 5.2652e-01 34131 1 1 1 1 91 CYS CB 32.851 . 32.49 6.01 9.5210e-01 34131 1 1 1 1 91 CYS H 9.238 . 8.39 0.67 2.0563e-01 34131 1 1 1 1 91 CYS HA 5.921 . 4.66 0.55 2.1864e-02 34131 1 1 1 1 91 CYS HB2 2.667 . 2.96 0.44 5.0547e-01 34131 1 1 1 1 91 CYS HB3 2.366 . 2.89 0.46 2.5465e-01 34131 1 1 1 1 91 CYS HG -1.606 A 1.98 1.38 9.3618e-03 34131 1 1 1 1 91 CYS N 118.602 . 120.17 4.64 7.3541e-01 34131 1 1 1 1 94 CYS C 172.308 . 174.95 2.07 2.0184e-01 34131 1 1 1 1 94 CYS CA 57.691 . 58.3 3.33 8.5489e-01 34131 1 1 1 1 94 CYS CB 29.148 . 32.49 6.01 5.7816e-01 34131 1 1 1 1 94 CYS H 8.817 . 8.39 0.67 5.2392e-01 34131 1 1 1 1 94 CYS HA 4.327 . 4.66 0.55 5.4488e-01 34131 1 1 1 1 94 CYS HB2 2.088 . 2.96 0.44 4.7500e-02 34131 1 1 1 1 94 CYS HB3 1.264 S 2.89 0.46 4.0811e-04 34131 1 1 1 1 94 CYS HG -1.830 A 1.98 1.38 5.7648e-03 34131 1 1 1 1 94 CYS N 125.887 . 120.17 4.64 2.1791e-01 34131 1 1 1 1 124 THR C 174.867 . 174.54 1.76 8.5261e-01 34131 1 1 1 1 124 THR CA 62.616 . 62.22 2.59 8.7848e-01 34131 1 1 1 1 124 THR CB 69.411 . 69.73 1.63 8.4484e-01 34131 1 1 1 1 124 THR CG2 21.658 . 21.55 1.11 9.2249e-01 34131 1 1 1 1 124 THR H 8.168 . 8.24 0.62 9.0755e-01 34131 1 1 1 1 124 THR HA 4.198 . 4.46 0.48 5.8518e-01 34131 1 1 1 1 124 THR HB 4.204 . 4.17 0.33 9.1794e-01 34131 1 1 1 1 124 THR HG1 -1.712 A 4.92 1.58 2.6992e-05 34131 1 1 1 1 124 THR HG21 1.145 . 1.14 0.23 9.8266e-01 34131 1 1 1 1 124 THR HG22 1.145 . 1.14 0.23 9.8266e-01 34131 1 1 1 1 124 THR HG23 1.145 . 1.14 0.23 9.8266e-01 34131 1 1 1 1 124 THR N 114.144 . 115.42 4.75 7.8821e-01 34131 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 11 THR THR 0.5 34131 1 1 1 1 11 THR CYS 0.49 34131 1 1 1 1 16 THR THR 0.91 34131 1 1 1 1 16 THR CYS 0.08 34131 1 1 1 1 33 THR THR 0.92 34131 1 1 1 1 33 THR CYS 0.07 34131 1 1 1 1 42 CYS PRO 0.39 34131 1 1 1 1 42 CYS ILE 0.39 34131 1 1 1 1 42 CYS CYS 0.14 34131 1 1 1 1 42 CYS TRP 0.02 34131 1 1 1 1 42 CYS ARG 0.02 34131 1 1 1 1 66 THR THR 0.94 34131 1 1 1 1 66 THR CYS 0.05 34131 1 1 1 1 91 CYS MET 0.19 34131 1 1 1 1 91 CYS LYS 0.18 34131 1 1 1 1 91 CYS CYS 0.16 34131 1 1 1 1 91 CYS GLN 0.14 34131 1 1 1 1 91 CYS ARG 0.09 34131 1 1 1 1 91 CYS HIS 0.08 34131 1 1 1 1 91 CYS TRP 0.06 34131 1 1 1 1 91 CYS GLU 0.04 34131 1 1 1 1 91 CYS VAL 0.01 34131 1 1 1 1 94 CYS LYS 0.14 34131 1 1 1 1 94 CYS TRP 0.14 34131 1 1 1 1 94 CYS GLN 0.13 34131 1 1 1 1 94 CYS GLU 0.13 34131 1 1 1 1 94 CYS CYS 0.13 34131 1 1 1 1 94 CYS HIS 0.12 34131 1 1 1 1 94 CYS ARG 0.1 34131 1 1 1 1 94 CYS ILE 0.03 34131 1 1 1 1 94 CYS MET 0.02 34131 1 1 1 1 124 THR THR 0.92 34131 1 1 1 1 124 THR CYS 0.07 34131 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 34131 _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 34131 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 34131 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 34131 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 34131 _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_