data_AVS_bmrb_pdb_report_11121 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11121 _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 38 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11121 1 1 1 1 38 TRP . . . . . . "HE1 > HZ3" 0.9924 11121 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 38 TRP C 173.755 . 176.1 1.89 2.1470e-01 11121 1 1 1 1 38 TRP CA 57.316 . 57.71 2.65 8.8181e-01 11121 1 1 1 1 38 TRP CB 30.003 . 30.16 2.19 9.4285e-01 11121 1 1 1 1 38 TRP CD1 125.750 . 126.16 1.76 8.1580e-01 11121 1 1 1 1 38 TRP CE3 120.262 . 120.38 1.5 9.3730e-01 11121 1 1 1 1 38 TRP CZ2 114.569 . 114.19 1.09 7.2806e-01 11121 1 1 1 1 38 TRP CZ3 120.954 . 121.57 1.76 7.2634e-01 11121 1 1 1 1 38 TRP CH2 121.979 . 123.75 1.34 1.8629e-01 11121 1 1 1 1 38 TRP H 7.692 . 8.35 0.84 4.3343e-01 11121 1 1 1 1 38 TRP HA 4.924 . 4.74 0.55 7.3797e-01 11121 1 1 1 1 38 TRP HB2 3.565 . 3.22 0.36 3.3789e-01 11121 1 1 1 1 38 TRP HB3 2.918 . 3.18 0.36 4.6675e-01 11121 1 1 1 1 38 TRP HD1 6.754 . 7.16 0.34 2.3243e-01 11121 1 1 1 1 38 TRP HE1 5.720 A 10.13 0.53 8.7405e-17 11121 1 1 1 1 38 TRP HE3 6.965 . 7.17 1.03 8.4224e-01 11121 1 1 1 1 38 TRP HZ2 6.948 . 7.14 0.89 8.2920e-01 11121 1 1 1 1 38 TRP HZ3 6.504 . 6.68 1.02 8.6301e-01 11121 1 1 1 1 38 TRP HH2 6.532 . 6.82 0.94 7.5931e-01 11121 1 1 1 1 38 TRP N 118.439 . 121.87 4.58 4.5378e-01 11121 1 1 1 1 38 TRP NE1 123.465 . 129.48 2.56 1.8793e-02 11121 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 38 TRP TRP 0.98 11121 1 1 1 1 38 TRP HIS 0.01 11121 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11121 _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 11121 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11121 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11121 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11121 _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_