data_AVS_bmrb_pdb_report_5878 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5878 _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 5878 1 1 1 1 103 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 5878 1 1 1 1 103 TRP C 176.870 . 176.1 1.89 6.8371e-01 5878 1 1 1 1 103 TRP CA 56.200 . 57.71 2.65 5.6881e-01 5878 1 1 1 1 103 TRP CB 30.600 . 30.16 2.19 8.4077e-01 5878 1 1 1 1 103 TRP CD1 128.530 . 126.16 1.76 1.7811e-01 5878 1 1 1 1 103 TRP CE3 120.060 . 120.38 1.5 8.3107e-01 5878 1 1 1 1 103 TRP CZ2 124.060 M 114.19 1.09 1.3651e-19 5878 1 1 1 1 103 TRP CZ3 124.060 . 121.57 1.76 1.5713e-01 5878 1 1 1 1 103 TRP CH2 115.230 M 123.75 1.34 2.0412e-10 5878 1 1 1 1 103 TRP H 8.420 . 8.35 0.84 9.3359e-01 5878 1 1 1 1 103 TRP HA 5.560 . 4.74 0.55 1.3599e-01 5878 1 1 1 1 103 TRP HB2 2.920 . 3.22 0.36 4.0466e-01 5878 1 1 1 1 103 TRP HB3 3.070 . 3.18 0.36 7.5994e-01 5878 1 1 1 1 103 TRP HD1 7.330 . 7.16 0.34 6.1707e-01 5878 1 1 1 1 103 TRP HE1 10.250 . 10.13 0.53 8.2088e-01 5878 1 1 1 1 103 TRP HE3 7.290 . 7.17 1.03 9.0725e-01 5878 1 1 1 1 103 TRP HZ2 7.020 . 7.14 0.89 8.9275e-01 5878 1 1 1 1 103 TRP HZ3 6.740 . 6.68 1.02 9.5309e-01 5878 1 1 1 1 103 TRP HH2 7.500 . 6.82 0.94 4.6943e-01 5878 1 1 1 1 103 TRP N 120.760 . 121.87 4.58 8.0850e-01 5878 1 1 1 1 103 TRP NE1 130.200 . 129.48 2.56 7.7852e-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 5878 1 1 1 1 103 TRP CYS 0.91 5878 1 1 1 1 103 TRP HIS 0.08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5878 _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 5878 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 5878 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5878 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5878 _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_