data_AVS_bmrb_pdb_report_11088 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11088 _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 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD1 > HA" 1.0000 11088 1 1 1 1 44 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11088 1 1 1 1 51 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11088 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 TRP C 174.852 . 176.1 1.89 5.0905e-01 11088 1 1 1 1 40 TRP CA 55.527 . 57.71 2.65 4.1007e-01 11088 1 1 1 1 40 TRP CB 30.289 . 30.16 2.19 9.5303e-01 11088 1 1 1 1 40 TRP CD1 126.285 . 126.16 1.76 9.4338e-01 11088 1 1 1 1 40 TRP CE3 122.311 . 120.38 1.5 1.9798e-01 11088 1 1 1 1 40 TRP CZ2 113.720 . 114.19 1.09 6.6633e-01 11088 1 1 1 1 40 TRP CZ3 119.813 . 121.57 1.76 3.1814e-01 11088 1 1 1 1 40 TRP CH2 123.535 . 123.75 1.34 8.7253e-01 11088 1 1 1 1 40 TRP H 7.909 . 8.35 0.84 5.9958e-01 11088 1 1 1 1 40 TRP HA 5.772 . 4.74 0.55 6.0606e-02 11088 1 1 1 1 40 TRP HB2 1.873 S 3.22 0.36 1.8280e-04 11088 1 1 1 1 40 TRP HB3 1.605 S 3.18 0.36 1.2143e-05 11088 1 1 1 1 40 TRP HD1 5.582 A 7.16 0.34 3.4643e-06 11088 1 1 1 1 40 TRP HE1 9.034 . 10.13 0.53 3.8647e-02 11088 1 1 1 1 40 TRP HE3 6.859 . 7.17 1.03 7.6270e-01 11088 1 1 1 1 40 TRP HZ2 5.854 . 7.14 0.89 1.4847e-01 11088 1 1 1 1 40 TRP HZ3 6.712 . 6.68 1.02 9.7497e-01 11088 1 1 1 1 40 TRP HH2 6.277 . 6.82 0.94 5.6349e-01 11088 1 1 1 1 40 TRP N 117.995 . 121.87 4.58 3.9751e-01 11088 1 1 1 1 40 TRP NE1 126.879 . 129.48 2.56 3.0962e-01 11088 1 1 1 1 44 GLU C 176.611 . 176.93 2.11 8.7983e-01 11088 1 1 1 1 44 GLU CA 56.855 . 57.42 2.19 7.9641e-01 11088 1 1 1 1 44 GLU CB 28.007 . 30.07 1.84 2.6220e-01 11088 1 1 1 1 44 GLU CG 35.158 . 36.01 1.51 5.7259e-01 11088 1 1 1 1 44 GLU H 8.467 . 8.34 0.61 8.3508e-01 11088 1 1 1 1 44 GLU HA 1.651 A 4.26 0.43 1.2996e-09 11088 1 1 1 1 44 GLU HB2 0.923 S 2.04 0.22 3.8289e-07 11088 1 1 1 1 44 GLU HB3 0.876 S 2.04 0.23 4.1735e-07 11088 1 1 1 1 44 GLU HG2 1.161 S 2.31 0.21 4.4642e-08 11088 1 1 1 1 44 GLU HG3 0.995 A 2.31 0.21 3.8030e-10 11088 1 1 1 1 44 GLU N 116.083 . 120.68 3.68 2.1160e-01 11088 1 1 1 1 51 TYR C 171.269 . 175.39 1.89 2.9226e-02 11088 1 1 1 1 51 TYR CA 58.636 . 58.02 2.64 8.1550e-01 11088 1 1 1 1 51 TYR CB 40.757 . 39.16 2.23 4.7390e-01 11088 1 1 1 1 51 TYR CD1 133.920 . 132.54 1.35 3.0668e-01 11088 1 1 1 1 51 TYR CD2 133.920 . 132.26 1.99 4.0418e-01 11088 1 1 1 1 51 TYR CE1 118.381 . 117.81 2.09 7.8469e-01 11088 1 1 1 1 51 TYR CE2 118.381 . 117.91 2.6 8.5625e-01 11088 1 1 1 1 51 TYR H 6.696 . 8.37 0.75 2.5615e-02 11088 1 1 1 1 51 TYR HA 3.822 . 4.63 0.56 1.4906e-01 11088 1 1 1 1 51 TYR HB2 1.849 . 2.91 0.37 4.1364e-03 11088 1 1 1 1 51 TYR HB3 0.011 A 2.91 0.37 4.6834e-15 11088 1 1 1 1 51 TYR HD1 6.857 . 6.87 0.65 9.8404e-01 11088 1 1 1 1 51 TYR HD2 6.857 . 6.86 0.68 9.9648e-01 11088 1 1 1 1 51 TYR HE1 6.950 . 6.64 0.58 5.9301e-01 11088 1 1 1 1 51 TYR HE2 6.950 . 6.63 0.61 5.9987e-01 11088 1 1 1 1 51 TYR N 117.395 . 120.79 4.69 4.6914e-01 11088 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 TRP TRP 0.54 11088 1 1 1 1 40 TRP CYS 0.42 11088 1 1 1 1 40 TRP HIS 0.02 11088 1 1 1 1 44 GLU CYS 0.32 11088 1 1 1 1 44 GLU GLU 0.21 11088 1 1 1 1 44 GLU LYS 0.19 11088 1 1 1 1 44 GLU GLN 0.18 11088 1 1 1 1 44 GLU ILE 0.04 11088 1 1 1 1 44 GLU ARG 0.02 11088 1 1 1 1 51 TYR TYR 0.57 11088 1 1 1 1 51 TYR CYS 0.42 11088 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11088 _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 11088 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11088 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11088 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11088 _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_