data_AVS_bmrb_pdb_report_6738 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6738 _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 6738 1 1 1 1 83 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 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 6738 1 1 1 1 83 TRP C 174.936 . 176.1 1.89 5.3798e-01 6738 1 1 1 1 83 TRP CA 56.318 . 57.71 2.65 5.9939e-01 6738 1 1 1 1 83 TRP CB 30.194 . 30.16 2.19 9.8761e-01 6738 1 1 1 1 83 TRP CD1 123.497 . 126.16 1.76 1.3026e-01 6738 1 1 1 1 83 TRP CE3 122.401 . 120.38 1.5 1.7787e-01 6738 1 1 1 1 83 TRP CZ2 123.497 M 114.19 1.09 1.3594e-17 6738 1 1 1 1 83 TRP CZ3 123.683 . 121.57 1.76 2.2992e-01 6738 1 1 1 1 83 TRP CH2 113.609 M 123.75 1.34 3.7928e-14 6738 1 1 1 1 83 TRP H 7.654 . 8.35 0.84 4.0735e-01 6738 1 1 1 1 83 TRP HA 4.625 . 4.74 0.55 8.3438e-01 6738 1 1 1 1 83 TRP HB2 3.137 . 3.22 0.36 8.1766e-01 6738 1 1 1 1 83 TRP HB3 3.137 . 3.18 0.36 9.0492e-01 6738 1 1 1 1 83 TRP HD1 6.763 . 7.16 0.34 2.4295e-01 6738 1 1 1 1 83 TRP HE1 9.700 . 10.13 0.53 4.1718e-01 6738 1 1 1 1 83 TRP HE3 6.012 . 7.17 1.03 2.6090e-01 6738 1 1 1 1 83 TRP HZ2 6.809 . 7.14 0.89 7.0996e-01 6738 1 1 1 1 83 TRP HZ3 5.605 . 6.68 1.02 2.9192e-01 6738 1 1 1 1 83 TRP HH2 6.895 . 6.82 0.94 9.3641e-01 6738 1 1 1 1 83 TRP N 121.773 . 121.87 4.58 9.8310e-01 6738 1 1 1 1 83 TRP NE1 127.346 . 129.48 2.56 4.0451e-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 6738 1 1 1 1 83 TRP CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6738 _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 6738 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 6738 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6738 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6738 _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_