data_AVS_bmrb_pdb_report_5391 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5391 _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 5391 1 1 1 1 33 TRP Anomalous Consistent 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 5391 1 1 1 1 33 TRP CA 65.8200 M 57.71 2.65 2.2106e-03 5391 1 1 1 1 33 TRP CB 29.2100 . 30.16 2.19 6.6444e-01 5391 1 1 1 1 33 TRP CD1 126.3500 . 126.16 1.76 9.1403e-01 5391 1 1 1 1 33 TRP CZ2 112.6900 . 114.19 1.09 1.6878e-01 5391 1 1 1 1 33 TRP CZ3 120.5700 . 121.57 1.76 5.6991e-01 5391 1 1 1 1 33 TRP CH2 123.0600 . 123.75 1.34 6.0661e-01 5391 1 1 1 1 33 TRP H 8.7500 . 8.35 0.84 6.3394e-01 5391 1 1 1 1 33 TRP HA 4.5700 . 4.74 0.55 7.5725e-01 5391 1 1 1 1 33 TRP HB2 3.3200 . 3.22 0.36 7.8118e-01 5391 1 1 1 1 33 TRP HB3 3.00 . 3.18 0.36 6.1707e-01 5391 1 1 1 1 33 TRP HD1 6.2700 . 7.16 0.34 8.8538e-03 5391 1 1 1 1 33 TRP HE1 10.9000 . 10.13 0.53 1.4627e-01 5391 1 1 1 1 33 TRP HE3 7.0400 . 7.17 1.03 8.9956e-01 5391 1 1 1 1 33 TRP HZ2 6.7800 . 7.14 0.89 6.8585e-01 5391 1 1 1 1 33 TRP HZ3 6.7500 . 6.68 1.02 9.4529e-01 5391 1 1 1 1 33 TRP HH2 7.5100 . 6.82 0.94 4.6292e-01 5391 1 1 1 1 33 TRP N 121.0900 . 121.87 4.58 8.6477e-01 5391 1 1 1 1 33 TRP NE1 131.3000 . 129.48 2.56 4.7712e-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 5391 1 1 1 1 33 TRP TRP 0.62 5391 1 1 1 1 33 TRP CYS 0.37 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5391 _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 5391 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 5391 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5391 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5391 _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_