data_AVS_bmrb_pdb_report_7119 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7119 _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 7119 1 1 1 1 36 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7119 1 1 1 1 49 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7119 1 1 1 1 139 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 7119 1 1 1 1 36 TYR C 167.860 M 175.39 1.89 6.7729e-05 7119 1 1 1 1 36 TYR CA 55.023 . 58.02 2.64 2.5628e-01 7119 1 1 1 1 36 TYR CB 40.636 . 39.16 2.23 5.0805e-01 7119 1 1 1 1 36 TYR CD1 133.485 . 132.54 1.35 4.8393e-01 7119 1 1 1 1 36 TYR CD2 133.485 . 132.26 1.99 5.3817e-01 7119 1 1 1 1 36 TYR CE1 117.678 . 117.81 2.09 9.4964e-01 7119 1 1 1 1 36 TYR CE2 117.678 . 117.91 2.6 9.2890e-01 7119 1 1 1 1 36 TYR H 9.088 . 8.37 0.75 3.3840e-01 7119 1 1 1 1 36 TYR HA 6.079 . 4.63 0.56 9.6675e-03 7119 1 1 1 1 36 TYR HB2 3.674 . 2.91 0.37 3.8936e-02 7119 1 1 1 1 36 TYR HB3 2.680 . 2.91 0.37 5.3419e-01 7119 1 1 1 1 36 TYR HD1 6.868 . 6.87 0.65 9.9754e-01 7119 1 1 1 1 36 TYR HD2 6.868 . 6.86 0.68 9.9061e-01 7119 1 1 1 1 36 TYR HE1 6.665 . 6.64 0.58 9.6562e-01 7119 1 1 1 1 36 TYR HE2 6.665 . 6.63 0.61 9.5425e-01 7119 1 1 1 1 36 TYR N 115.941 . 120.79 4.69 3.0118e-01 7119 1 1 1 1 49 PHE C 166.845 M 175.49 2.13 4.9350e-05 7119 1 1 1 1 49 PHE CA 56.698 . 58.25 2.73 5.6970e-01 7119 1 1 1 1 49 PHE CB 43.967 . 39.95 2.04 4.8940e-02 7119 1 1 1 1 49 PHE CD1 131.350 . 131.38 1.38 9.8266e-01 7119 1 1 1 1 49 PHE CD2 131.350 . 131.33 1.48 9.8922e-01 7119 1 1 1 1 49 PHE CE1 131.321 . 130.48 1.29 5.1444e-01 7119 1 1 1 1 49 PHE CE2 131.321 . 130.6 0.97 4.5730e-01 7119 1 1 1 1 49 PHE CZ 129.825 . 129.11 1.68 6.7040e-01 7119 1 1 1 1 49 PHE H 8.105 . 8.42 0.74 6.7034e-01 7119 1 1 1 1 49 PHE HA 5.339 . 4.62 0.58 2.1510e-01 7119 1 1 1 1 49 PHE HB2 2.734 . 2.99 0.37 4.8901e-01 7119 1 1 1 1 49 PHE HB3 2.547 . 2.97 0.38 2.6564e-01 7119 1 1 1 1 49 PHE HD1 6.725 . 6.91 0.82 8.2150e-01 7119 1 1 1 1 49 PHE HD2 6.725 . 6.89 0.86 8.4785e-01 7119 1 1 1 1 49 PHE HE1 6.879 . 6.95 0.82 9.3100e-01 7119 1 1 1 1 49 PHE HE2 6.879 . 6.94 0.86 9.4345e-01 7119 1 1 1 1 49 PHE HZ 7.107 . 6.92 0.8 8.1518e-01 7119 1 1 1 1 49 PHE N 116.520 . 120.69 4.18 3.1847e-01 7119 1 1 1 1 139 ILE C 172.268 . 175.82 1.95 6.8525e-02 7119 1 1 1 1 139 ILE CA 61.073 . 61.59 2.78 8.5247e-01 7119 1 1 1 1 139 ILE CB 38.265 . 38.58 2.09 8.8020e-01 7119 1 1 1 1 139 ILE CG1 28.533 . 27.65 2.32 7.0350e-01 7119 1 1 1 1 139 ILE CG2 17.322 . 17.36 1.6 9.8105e-01 7119 1 1 1 1 139 ILE CD1 13.253 . 13.41 1.91 9.3449e-01 7119 1 1 1 1 139 ILE H 11.688 M 8.26 0.71 1.3779e-06 7119 1 1 1 1 139 ILE HA 4.837 . 4.2 0.56 2.5533e-01 7119 1 1 1 1 139 ILE HB 1.604 . 1.8 0.31 5.2722e-01 7119 1 1 1 1 139 ILE HG2 0.564 . 0.8 0.29 4.1576e-01 7119 1 1 1 1 139 ILE HG12 0.761 . 1.3 0.4 1.7782e-01 7119 1 1 1 1 139 ILE HG13 0.761 . 1.24 0.4 2.3111e-01 7119 1 1 1 1 139 ILE HD1 0.501 . 0.7 0.3 5.0712e-01 7119 1 1 1 1 139 ILE N 131.670 . 121.6 4.72 3.2886e-02 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 7119 1 1 1 1 36 TYR TYR 0.6 7119 1 1 1 1 36 TYR CYS 0.39 7119 1 1 1 1 49 PHE PHE 0.45 7119 1 1 1 1 49 PHE CYS 0.27 7119 1 1 1 1 49 PHE GLY 0.27 7119 1 1 1 1 139 ILE ILE 0.67 7119 1 1 1 1 139 ILE CYS 0.31 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7119 _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 7119 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 7119 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7119 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7119 _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_