data_AVS_bmrb_pdb_report_5820 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5820 _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 5820 1 1 1 1 39 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5820 1 1 1 1 98 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5820 1 1 1 1 168 TRP Anomalous Consistent Consistent Consistent Anomalous 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 5820 1 1 1 1 39 TRP C 178.866 . 176.1 1.89 1.4333e-01 5820 1 1 1 1 39 TRP CA 62.887 . 57.71 2.65 5.0750e-02 5820 1 1 1 1 39 TRP CB 29.603 . 30.16 2.19 7.9923e-01 5820 1 1 1 1 39 TRP CD1 128.041 . 126.16 1.76 2.8518e-01 5820 1 1 1 1 39 TRP CE3 120.022 . 120.38 1.5 8.1136e-01 5820 1 1 1 1 39 TRP CZ2 115.091 . 114.19 1.09 4.0846e-01 5820 1 1 1 1 39 TRP CZ3 122.075 . 121.57 1.76 7.7416e-01 5820 1 1 1 1 39 TRP CH2 125.488 . 123.75 1.34 1.9463e-01 5820 1 1 1 1 39 TRP H 11.085 M 8.35 0.84 1.1301e-03 5820 1 1 1 1 39 TRP HA 4.183 . 4.74 0.55 3.1119e-01 5820 1 1 1 1 39 TRP HB2 3.243 . 3.22 0.36 9.4906e-01 5820 1 1 1 1 39 TRP HB3 3.353 . 3.18 0.36 6.3083e-01 5820 1 1 1 1 39 TRP HD1 7.328 . 7.16 0.34 6.2122e-01 5820 1 1 1 1 39 TRP HE1 10.373 . 10.13 0.53 6.4660e-01 5820 1 1 1 1 39 TRP HE3 6.872 . 7.17 1.03 7.7234e-01 5820 1 1 1 1 39 TRP HZ2 7.505 . 7.14 0.89 6.8172e-01 5820 1 1 1 1 39 TRP HZ3 6.275 . 6.68 1.02 6.9132e-01 5820 1 1 1 1 39 TRP HH2 7.283 . 6.82 0.94 6.2233e-01 5820 1 1 1 1 39 TRP N 124.719 . 121.87 4.58 5.3391e-01 5820 1 1 1 1 39 TRP NE1 130.498 . 129.48 2.56 6.9088e-01 5820 1 1 1 1 98 ASP C 176.337 . 176.41 1.77 9.6710e-01 5820 1 1 1 1 98 ASP CA 57.787 . 54.52 2.1 1.1978e-01 5820 1 1 1 1 98 ASP CB 41.908 . 40.7 1.67 4.6946e-01 5820 1 1 1 1 98 ASP H 7.157 . 8.33 0.57 3.9600e-02 5820 1 1 1 1 98 ASP HA 4.082 . 4.61 0.31 8.8526e-02 5820 1 1 1 1 98 ASP HB2 1.2 M 2.74 0.29 1.0942e-07 5820 1 1 1 1 98 ASP HB3 2.073 . 2.7 0.29 3.0613e-02 5820 1 1 1 1 98 ASP N 117.739 . 120.73 4.2 4.7638e-01 5820 1 1 1 1 168 TRP C 175.492 . 176.1 1.89 7.4768e-01 5820 1 1 1 1 168 TRP CA 56.403 . 57.71 2.65 6.2187e-01 5820 1 1 1 1 168 TRP CB 32.181 . 30.16 2.19 3.5610e-01 5820 1 1 1 1 168 TRP CD1 130.268 M 126.16 1.76 1.9591e-02 5820 1 1 1 1 168 TRP CZ2 113.233 . 114.19 1.09 3.7995e-01 5820 1 1 1 1 168 TRP CH2 123.646 . 123.75 1.34 9.3814e-01 5820 1 1 1 1 168 TRP H 8.118 . 8.35 0.84 7.8240e-01 5820 1 1 1 1 168 TRP HA 5.104 . 4.74 0.55 5.0809e-01 5820 1 1 1 1 168 TRP HB2 2.752 . 3.22 0.36 1.9360e-01 5820 1 1 1 1 168 TRP HB3 2.922 . 3.18 0.36 4.7358e-01 5820 1 1 1 1 168 TRP HD1 7.701 . 7.16 0.34 1.1157e-01 5820 1 1 1 1 168 TRP HE1 11.721 . 10.13 0.53 2.6831e-03 5820 1 1 1 1 168 TRP HZ2 6.967 . 7.14 0.89 8.4588e-01 5820 1 1 1 1 168 TRP HH2 6.833 . 6.82 0.94 9.8897e-01 5820 1 1 1 1 168 TRP N 118.914 . 121.87 4.58 5.1866e-01 5820 1 1 1 1 168 TRP NE1 133.518 . 129.48 2.56 1.1472e-01 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 5820 1 1 1 1 39 TRP TRP 0.54 5820 1 1 1 1 39 TRP CYS 0.43 5820 1 1 1 1 39 TRP HIS 0.01 5820 1 1 1 1 98 ASP LYS 0.22 5820 1 1 1 1 98 ASP PHE 0.15 5820 1 1 1 1 98 ASP LEU 0.15 5820 1 1 1 1 98 ASP ARG 0.13 5820 1 1 1 1 98 ASP CYS 0.12 5820 1 1 1 1 98 ASP TYR 0.11 5820 1 1 1 1 98 ASP ASP 0.05 5820 1 1 1 1 98 ASP ILE 0.02 5820 1 1 1 1 168 TRP CYS 0.79 5820 1 1 1 1 168 TRP TRP 0.17 5820 1 1 1 1 168 TRP HIS 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5820 _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 5820 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 5820 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5820 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5820 _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_