data_AVS_bmrb_pdb_report_18956 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18956 _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 Suspicious Suspicious Consistent Anomalous Consistent "CD1 > CZ2" 1.0000 18956 1 1 1 1 40 TRP . . . . . . "CH2 > CZ2" 0.9900 18956 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 18956 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 176.531 . 176.12 2.01 8.3798e-01 18956 1 1 1 1 40 TRP CA 56.729 . 57.66 2.58 7.1821e-01 18956 1 1 1 1 40 TRP CB 28.938 . 30.01 2.01 5.9380e-01 18956 1 1 1 1 40 TRP CD1 128.089 . 126.51 1.83 3.8822e-01 18956 1 1 1 1 40 TRP CE3 120.610 . 120.43 1.79 9.1990e-01 18956 1 1 1 1 40 TRP CZ2 132.031 A 114.26 1.12 1.0731e-56 18956 1 1 1 1 40 TRP CZ3 120.810 . 121.35 1.53 7.2413e-01 18956 1 1 1 1 40 TRP CH2 124.379 . 123.86 1.42 7.1474e-01 18956 1 1 1 1 40 TRP H 8.608 . 8.29 0.79 6.8729e-01 18956 1 1 1 1 40 TRP HA 4.645 . 4.68 0.53 9.4735e-01 18956 1 1 1 1 40 TRP HB2 2.930 . 3.19 0.35 4.5757e-01 18956 1 1 1 1 40 TRP HB3 3.190 . 3.12 0.36 8.4583e-01 18956 1 1 1 1 40 TRP HD1 7.300 . 7.14 0.36 6.5672e-01 18956 1 1 1 1 40 TRP HE1 10.099 . 10.08 0.66 9.7703e-01 18956 1 1 1 1 40 TRP HE3 7.311 . 7.31 0.41 9.9805e-01 18956 1 1 1 1 40 TRP HZ2 7.435 . 7.28 0.33 6.3857e-01 18956 1 1 1 1 40 TRP HZ3 6.845 . 6.86 0.4 9.7009e-01 18956 1 1 1 1 40 TRP HH2 6.929 . 6.98 0.39 8.9596e-01 18956 1 1 1 1 40 TRP N 123.202 . 121.68 4.18 7.1577e-01 18956 1 1 1 1 40 TRP NE1 129.076 . 129.32 2.11 9.0794e-01 18956 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 CYS 0.86 18956 1 1 1 1 40 TRP HIS 0.13 18956 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18956 _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 18956 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18956 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18956 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18956 _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_