data_AVS_bmrb_pdb_report_4838 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4838 _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 4838 1 1 1 1 21 ASN Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD21 > HA" 0.9966 4838 1 1 1 1 23 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4838 1 1 1 1 27 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4838 1 1 1 1 33 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4838 1 1 1 1 66 ASN Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD21 > HA" 0.9966 4838 1 1 1 1 68 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4838 1 1 1 1 3 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE > HA" 0.9911 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 4838 1 1 1 1 21 ASN H 8.08 . 8.37 0.65 6.5549e-01 4838 1 1 1 1 21 ASN HA 5.03 . 4.7 0.39 3.9747e-01 4838 1 1 1 1 21 ASN HB2 2.71 . 2.8 0.34 7.9124e-01 4838 1 1 1 1 21 ASN HD21 2.71 M 7.27 0.52 1.7989e-18 4838 1 1 1 1 23 CYS H 8.80 . 8.42 0.66 5.6478e-01 4838 1 1 1 1 23 CYS HA 5.98 . 4.73 0.57 2.8309e-02 4838 1 1 1 1 23 CYS HB2 3.29 . 2.95 0.43 4.2912e-01 4838 1 1 1 1 23 CYS HG 2.91 M 1.66 0.48 9.2098e-03 4838 1 1 1 1 27 MET H 9.28 . 8.26 0.6 8.9131e-02 4838 1 1 1 1 27 MET HA 6.26 M 4.39 0.46 4.7988e-05 4838 1 1 1 1 27 MET HB2 2.04 . 2.03 0.38 9.7901e-01 4838 1 1 1 1 27 MET HG2 2.70 . 2.44 0.36 4.7016e-01 4838 1 1 1 1 27 MET HE 2.47 . 1.86 0.47 1.9433e-01 4838 1 1 1 1 33 CYS H 7.73 . 8.42 0.66 2.9581e-01 4838 1 1 1 1 33 CYS HA 5.15 . 4.73 0.57 4.6122e-01 4838 1 1 1 1 33 CYS HB2 3.17 . 2.95 0.43 6.0891e-01 4838 1 1 1 1 33 CYS HB3 3.79 . 2.98 0.45 7.1861e-02 4838 1 1 1 1 33 CYS HG 3.17 M 1.66 0.48 1.6561e-03 4838 1 1 1 1 66 ASN H 9.00 . 8.37 0.65 3.3243e-01 4838 1 1 1 1 66 ASN HA 5.02 . 4.7 0.39 4.1192e-01 4838 1 1 1 1 66 ASN HB2 2.06 . 2.8 0.34 2.9520e-02 4838 1 1 1 1 66 ASN HD21 2.06 M 7.27 0.52 1.2548e-23 4838 1 1 1 1 68 HIS H 8.49 . 8.25 0.74 7.4569e-01 4838 1 1 1 1 68 HIS HA 4.02 . 4.62 0.51 2.3941e-01 4838 1 1 1 1 68 HIS HB2 2.81 . 3.12 0.43 4.7095e-01 4838 1 1 1 1 68 HIS HD1 2.73 M 10.14 3.5 3.4248e-02 4838 1 1 1 1 3 ARG H 8.59 . 8.24 0.6 5.5967e-01 4838 1 1 1 1 3 ARG HA 4.41 . 4.27 0.44 7.5035e-01 4838 1 1 1 1 3 ARG HB2 1.79 . 1.79 0.28 1.0000e+00 4838 1 1 1 1 3 ARG HG2 1.67 . 1.58 0.27 7.3888e-01 4838 1 1 1 1 3 ARG HD2 3.21 . 3.13 0.23 7.2797e-01 4838 1 1 1 1 3 ARG HE 3.21 M 7.32 0.52 2.7043e-15 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4838 _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 4838 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 4838 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4838 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4838 _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_