data_AVS_bmrb_pdb_report_7125 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7125 _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 62 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7125 1 1 1 1 87 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7125 1 1 1 2 67 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7125 1 1 1 2 92 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7125 1 1 1 3 1 HEM_RED UNSUPPORTED . . . . . . . 7125 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 62 VAL CA 67.140 . 62.49 2.86 1.0398e-01 7125 1 1 1 1 62 VAL CB 31.590 . 32.73 1.79 5.2421e-01 7125 1 1 1 1 62 VAL CG1 21.526 . 21.49 1.36 9.7888e-01 7125 1 1 1 1 62 VAL CG2 19.117 . 21.26 1.56 1.6953e-01 7125 1 1 1 1 62 VAL H 7.751 . 8.29 0.67 4.2112e-01 7125 1 1 1 1 62 VAL HA 3.637 . 4.19 0.58 3.4036e-01 7125 1 1 1 1 62 VAL HB 1.222 . 1.98 0.32 1.7848e-02 7125 1 1 1 1 62 VAL HG11 -1.763 A 0.83 0.26 1.9994e-23 7125 1 1 1 1 62 VAL HG12 -1.763 A 0.83 0.26 1.9994e-23 7125 1 1 1 1 62 VAL HG13 -1.763 A 0.83 0.26 1.9994e-23 7125 1 1 1 1 62 VAL HG21 0.100 . 0.8 0.28 1.2419e-02 7125 1 1 1 1 62 VAL HG22 0.100 . 0.8 0.28 1.2419e-02 7125 1 1 1 1 62 VAL HG23 0.100 . 0.8 0.28 1.2419e-02 7125 1 1 1 1 62 VAL N 120.323 . 121.14 4.54 8.5719e-01 7125 1 1 1 1 87 HIS CA 61.268 . 56.52 2.31 3.9839e-02 7125 1 1 1 1 87 HIS CB 31.087 . 30.24 2.07 6.8241e-01 7125 1 1 1 1 87 HIS CD2 122.957 . 120.49 3.42 4.7070e-01 7125 1 1 1 1 87 HIS CE1 132.612 . 137.71 2.12 1.6185e-02 7125 1 1 1 1 87 HIS H 7.238 . 8.24 0.68 1.4061e-01 7125 1 1 1 1 87 HIS HB3 2.263 . 3.04 0.38 4.0881e-02 7125 1 1 1 1 87 HIS HD1 9.433 . 8.68 2.62 7.7380e-01 7125 1 1 1 1 87 HIS HD2 1.000 A 7 0.43 2.9959e-44 7125 1 1 1 1 87 HIS HE1 1.436 A 7.95 0.48 5.9640e-42 7125 1 1 1 1 87 HIS N 112.288 . 119.69 4 6.4242e-02 7125 1 1 1 1 87 HIS ND1 163.386 . 195.02 18.51 8.7447e-02 7125 1 1 1 1 87 HIS NE2 218.348 . 182.41 14.4 1.2571e-02 7125 1 1 1 2 67 VAL CA 66.721 . 62.49 2.86 1.3904e-01 7125 1 1 1 2 67 VAL CB 30.801 . 32.73 1.79 2.8119e-01 7125 1 1 1 2 67 VAL CG1 21.606 . 21.49 1.36 9.3203e-01 7125 1 1 1 2 67 VAL CG2 19.856 . 21.26 1.56 3.6812e-01 7125 1 1 1 2 67 VAL H 7.312 . 8.29 0.67 1.4437e-01 7125 1 1 1 2 67 VAL HA 3.523 . 4.19 0.58 2.5014e-01 7125 1 1 1 2 67 VAL HB 1.431 . 1.98 0.32 8.6231e-02 7125 1 1 1 2 67 VAL HG11 -1.827 A 0.83 0.26 1.6263e-24 7125 1 1 1 2 67 VAL HG12 -1.827 A 0.83 0.26 1.6263e-24 7125 1 1 1 2 67 VAL HG13 -1.827 A 0.83 0.26 1.6263e-24 7125 1 1 1 2 67 VAL HG21 0.179 . 0.8 0.28 2.6565e-02 7125 1 1 1 2 67 VAL HG22 0.179 . 0.8 0.28 2.6565e-02 7125 1 1 1 2 67 VAL HG23 0.179 . 0.8 0.28 2.6565e-02 7125 1 1 1 2 67 VAL N 121.046 . 121.14 4.54 9.8348e-01 7125 1 1 1 2 92 HIS CA 60.597 . 56.52 2.31 7.7575e-02 7125 1 1 1 2 92 HIS CD2 122.753 . 120.49 3.42 5.0817e-01 7125 1 1 1 2 92 HIS CE1 132.239 . 137.71 2.12 9.8612e-03 7125 1 1 1 2 92 HIS H 7.091 . 8.24 0.68 9.1084e-02 7125 1 1 1 2 92 HIS HA 2.627 S 4.61 0.43 3.9953e-06 7125 1 1 1 2 92 HIS HD1 9.353 . 8.68 2.62 7.9728e-01 7125 1 1 1 2 92 HIS HD2 0.889 A 7 0.43 7.7600e-46 7125 1 1 1 2 92 HIS HE1 1.405 A 7.95 0.48 2.4658e-42 7125 1 1 1 2 92 HIS N 112.027 . 119.69 4 5.5397e-02 7125 1 1 1 2 92 HIS ND1 163.539 . 195.02 18.51 8.8989e-02 7125 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 62 VAL VAL 0.9 7125 1 1 1 1 62 VAL CYS 0.09 7125 1 1 1 1 87 HIS CYS 0.54 7125 1 1 1 1 87 HIS TRP 0.42 7125 1 1 1 1 87 HIS HIS 0.02 7125 1 1 1 2 67 VAL VAL 0.9 7125 1 1 1 2 67 VAL CYS 0.09 7125 1 1 1 2 92 HIS TRP 0.53 7125 1 1 1 2 92 HIS TYR 0.44 7125 1 1 1 2 92 HIS HIS 0.02 7125 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7125 _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 7125 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 7125 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 7125 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7125 _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_