data_AVS_bmrb_pdb_report_7127 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7127 _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 7127 1 1 1 1 26 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HZ3" 0.9924 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 7127 1 1 1 1 26 TRP CA 56.27 . 57.71 2.65 5.8686e-01 7127 1 1 1 1 26 TRP CB 30.68 . 30.16 2.19 8.1231e-01 7127 1 1 1 1 26 TRP CD1 125.29 . 126.16 1.76 6.2108e-01 7127 1 1 1 1 26 TRP CE3 119.87 . 120.38 1.5 7.3386e-01 7127 1 1 1 1 26 TRP CZ2 112.92 . 114.19 1.09 2.4396e-01 7127 1 1 1 1 26 TRP CZ3 121.14 . 121.57 1.76 8.0698e-01 7127 1 1 1 1 26 TRP CH2 122.76 . 123.75 1.34 4.6003e-01 7127 1 1 1 1 26 TRP H 7.75 . 8.35 0.84 4.7505e-01 7127 1 1 1 1 26 TRP HA 4.95 . 4.74 0.55 7.0260e-01 7127 1 1 1 1 26 TRP HB2 2.97 . 3.22 0.36 4.8740e-01 7127 1 1 1 1 26 TRP HB3 3.15 . 3.18 0.36 9.3359e-01 7127 1 1 1 1 26 TRP HD1 6.28 . 7.16 0.34 9.6469e-03 7127 1 1 1 1 26 TRP HE1 6.53 M 10.13 0.53 1.1024e-11 7127 1 1 1 1 26 TRP HE3 6.83 . 7.17 1.03 7.4133e-01 7127 1 1 1 1 26 TRP HZ2 6.27 . 7.14 0.89 3.2831e-01 7127 1 1 1 1 26 TRP HZ3 6.57 . 6.68 1.02 9.1412e-01 7127 1 1 1 1 26 TRP HH2 6.37 . 6.82 0.94 6.3214e-01 7127 1 1 1 1 26 TRP N 118.69 . 121.87 4.58 4.8748e-01 7127 1 1 1 1 26 TRP NE1 126.53 . 129.48 2.56 2.4918e-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 7127 1 1 1 1 26 TRP TRP 0.98 7127 1 1 1 1 26 TRP HIS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7127 _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 7127 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 7127 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7127 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7127 _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_