data_AVS_bmrb_pdb_report_6787 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6787 _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 6787 1 1 1 1 103 CYS Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6787 1 1 1 1 133 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 6787 1 1 1 1 103 CYS C 180.98 M 174.78 1.99 1.8358e-03 6787 1 1 1 1 103 CYS CA 54.93 . 57.43 3.41 4.6347e-01 6787 1 1 1 1 103 CYS CB 29.29 . 34.15 6.77 4.7284e-01 6787 1 1 1 1 103 CYS H 8.75 . 8.42 0.66 6.1707e-01 6787 1 1 1 1 103 CYS HA 4.74 . 4.73 0.57 9.8600e-01 6787 1 1 1 1 103 CYS HB2 1.10 S 2.95 0.43 1.6901e-05 6787 1 1 1 1 103 CYS HB3 2.26 . 2.98 0.45 1.0960e-01 6787 1 1 1 1 103 CYS N 125.69 . 119.95 4.79 2.3079e-01 6787 1 1 1 1 133 ASN C 174.93 . 175.16 1.76 8.9603e-01 6787 1 1 1 1 133 ASN CA 50.51 . 53.43 1.94 1.3228e-01 6787 1 1 1 1 133 ASN CB 36.74 . 38.66 1.78 2.8074e-01 6787 1 1 1 1 133 ASN H 8.50 . 8.37 0.65 8.4148e-01 6787 1 1 1 1 133 ASN HA 5.20 . 4.7 0.39 1.9982e-01 6787 1 1 1 1 133 ASN HB2 2.55 . 2.8 0.34 4.6216e-01 6787 1 1 1 1 133 ASN HB3 2.87 . 2.78 0.34 7.9124e-01 6787 1 1 1 1 133 ASN HD21 6.34 . 7.27 0.52 7.3702e-02 6787 1 1 1 1 133 ASN HD22 7.29 . 7.2 0.52 8.6259e-01 6787 1 1 1 1 133 ASN N 121.88 . 119.13 4.42 5.3383e-01 6787 1 1 1 1 133 ASN ND2 131.29 M 112.83 2.6 1.2476e-12 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 6787 1 1 1 1 103 CYS HIS 0.16 6787 1 1 1 1 103 CYS GLN 0.15 6787 1 1 1 1 103 CYS LYS 0.13 6787 1 1 1 1 103 CYS CYS 0.12 6787 1 1 1 1 103 CYS TRP 0.11 6787 1 1 1 1 103 CYS ARG 0.11 6787 1 1 1 1 103 CYS GLU 0.1 6787 1 1 1 1 103 CYS MET 0.04 6787 1 1 1 1 103 CYS LEU 0.02 6787 1 1 1 1 133 ASN ASN 0.51 6787 1 1 1 1 133 ASN CYS 0.33 6787 1 1 1 1 133 ASN MET 0.03 6787 1 1 1 1 133 ASN ASP 0.02 6787 1 1 1 1 133 ASN TYR 0.02 6787 1 1 1 1 133 ASN GLU 0.01 6787 1 1 1 1 133 ASN PRO 0.01 6787 1 1 1 1 133 ASN PHE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6787 _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 6787 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 6787 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6787 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6787 _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_