data_AVS_bmrb_pdb_report_7004 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7004 _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 7004 1 1 1 1 15 TRP Anomalous Consistent Consistent Anomalous Consistent 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 7004 1 1 1 1 15 TRP C 176.1 . 176.1 1.89 1.0000e+00 7004 1 1 1 1 15 TRP CA 59.5 . 57.71 2.65 4.9938e-01 7004 1 1 1 1 15 TRP CB 30.9 . 30.16 2.19 7.3544e-01 7004 1 1 1 1 15 TRP CD1 127.9 . 126.16 1.76 3.2284e-01 7004 1 1 1 1 15 TRP CE3 120.3 . 120.38 1.5 9.5747e-01 7004 1 1 1 1 15 TRP CZ2 113.0 . 114.19 1.09 2.7495e-01 7004 1 1 1 1 15 TRP CZ3 118.2 . 121.57 1.76 5.5522e-02 7004 1 1 1 1 15 TRP CH2 124.1 . 123.75 1.34 7.9394e-01 7004 1 1 1 1 15 TRP H 11.67 M 8.35 0.84 7.7377e-05 7004 1 1 1 1 15 TRP HA 3.53 . 4.74 0.55 2.7807e-02 7004 1 1 1 1 15 TRP HB2 2.90 . 3.22 0.36 3.7406e-01 7004 1 1 1 1 15 TRP HB3 3.00 . 3.18 0.36 6.1707e-01 7004 1 1 1 1 15 TRP HD1 6.98 . 7.16 0.34 5.9652e-01 7004 1 1 1 1 15 TRP HE1 9.95 . 10.13 0.53 7.3414e-01 7004 1 1 1 1 15 TRP HE3 6.18 . 7.17 1.03 3.3647e-01 7004 1 1 1 1 15 TRP HZ2 6.79 . 7.14 0.89 6.9413e-01 7004 1 1 1 1 15 TRP HZ3 6.28 . 6.68 1.02 6.9494e-01 7004 1 1 1 1 15 TRP HH2 7.04 . 6.82 0.94 8.1495e-01 7004 1 1 1 1 15 TRP N 125.6 . 121.87 4.58 4.1541e-01 7004 1 1 1 1 15 TRP NE1 129.4 . 129.48 2.56 9.7507e-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 7004 1 1 1 1 15 TRP CYS 0.63 7004 1 1 1 1 15 TRP TRP 0.31 7004 1 1 1 1 15 TRP HIS 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7004 _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 7004 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 7004 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7004 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7004 _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_