data_AVS_bmrb_pdb_report_4126 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4126 _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 4126 1 1 1 1 4 TRP Anomalous Suspicious 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 4126 1 1 1 1 4 TRP C 175.100 . 176.1 1.89 5.9674e-01 4126 1 1 1 1 4 TRP CA 57.000 . 57.71 2.65 7.8876e-01 4126 1 1 1 1 4 TRP CB 26.600 . 30.16 2.19 1.0404e-01 4126 1 1 1 1 4 TRP CD1 127.220 . 126.16 1.76 5.4699e-01 4126 1 1 1 1 4 TRP CE3 137.600 M 120.38 1.5 1.6628e-30 4126 1 1 1 1 4 TRP CZ2 114.320 . 114.19 1.09 9.0506e-01 4126 1 1 1 1 4 TRP CZ3 138.390 M 121.57 1.76 1.2143e-21 4126 1 1 1 1 4 TRP H 8.500 . 8.35 0.84 8.5827e-01 4126 1 1 1 1 4 TRP HA 4.550 . 4.74 0.55 7.2975e-01 4126 1 1 1 1 4 TRP HB2 3.250 . 3.22 0.36 9.3359e-01 4126 1 1 1 1 4 TRP HD1 7.230 . 7.16 0.34 8.3688e-01 4126 1 1 1 1 4 TRP HE1 10.050 . 10.13 0.53 8.8002e-01 4126 1 1 1 1 4 TRP HE3 7.240 . 7.17 1.03 9.4582e-01 4126 1 1 1 1 4 TRP HZ2 7.250 . 7.14 0.89 9.0164e-01 4126 1 1 1 1 4 TRP HZ3 6.520 . 6.68 1.02 8.7535e-01 4126 1 1 1 1 4 TRP HH2 6.840 . 6.82 0.94 9.8303e-01 4126 1 1 1 1 4 TRP N 122.500 . 121.87 4.58 8.9059e-01 4126 1 1 1 1 4 TRP NE1 128.100 . 129.48 2.56 5.8984e-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 4126 1 1 1 1 4 TRP HIS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4126 _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 4126 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 4126 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4126 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4126 _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_