data_AVS_bmrb_pdb_report_5483 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5483 _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 5483 1 1 1 1 35 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5483 1 1 1 1 61 HIS Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5483 1 1 1 1 75 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5483 1 1 1 1 76 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5483 1 1 1 1 96 HIS 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 5483 1 1 1 1 35 ASN C 176.5 . 175.16 1.76 4.4644e-01 5483 1 1 1 1 35 ASN CA 52.4 . 53.43 1.94 5.9547e-01 5483 1 1 1 1 35 ASN H 8.023 . 8.37 0.65 5.9345e-01 5483 1 1 1 1 35 ASN HA 5.854 . 4.7 0.39 3.0866e-03 5483 1 1 1 1 35 ASN HB2 2.854 . 2.8 0.34 8.7381e-01 5483 1 1 1 1 35 ASN HB3 3.186 . 2.78 0.34 2.3243e-01 5483 1 1 1 1 35 ASN HD21 9.359 M 7.27 0.52 5.8867e-05 5483 1 1 1 1 35 ASN HD22 6.706 . 7.2 0.52 3.4211e-01 5483 1 1 1 1 35 ASN N 114.2 . 119.13 4.42 2.6469e-01 5483 1 1 1 1 61 HIS C 173.9 . 175.19 2.14 5.4664e-01 5483 1 1 1 1 61 HIS CA 56.0 . 56.37 2.4 8.7748e-01 5483 1 1 1 1 61 HIS H 6.686 . 8.25 0.74 3.4557e-02 5483 1 1 1 1 61 HIS HA 4.199 . 4.62 0.51 4.0909e-01 5483 1 1 1 1 61 HIS HB2 0.529 S 3.12 0.43 1.6850e-09 5483 1 1 1 1 61 HIS HB3 2.059 . 3.11 0.45 1.9514e-02 5483 1 1 1 1 61 HIS HD2 6.862 . 7.08 0.5 6.6284e-01 5483 1 1 1 1 61 HIS HE1 7.726 . 8.08 0.57 5.3457e-01 5483 1 1 1 1 61 HIS N 115.8 . 119.44 4.52 4.2064e-01 5483 1 1 1 1 61 HIS ND1 250.2 M 190.74 22.84 9.2324e-03 5483 1 1 1 1 61 HIS NE2 166.2 . 179.81 13.86 3.2612e-01 5483 1 1 1 1 75 HIS C 177.3 . 175.19 2.14 3.2414e-01 5483 1 1 1 1 75 HIS CA 64.1 . 56.37 2.4 1.2782e-03 5483 1 1 1 1 75 HIS CB 32.6 . 29.95 2.15 2.1774e-01 5483 1 1 1 1 75 HIS H 7.928 . 8.25 0.74 6.6346e-01 5483 1 1 1 1 75 HIS HA 4.217 . 4.62 0.51 4.2941e-01 5483 1 1 1 1 75 HIS HB2 3.076 . 3.12 0.43 9.1850e-01 5483 1 1 1 1 75 HIS HB3 3.142 . 3.11 0.45 9.4331e-01 5483 1 1 1 1 75 HIS HD2 6.767 . 7.08 0.5 5.3131e-01 5483 1 1 1 1 75 HIS HE1 8.648 . 8.08 0.57 3.1901e-01 5483 1 1 1 1 75 HIS HE2 11.738 . 10.43 3.11 6.7406e-01 5483 1 1 1 1 75 HIS N 114.4 . 119.44 4.52 2.6483e-01 5483 1 1 1 1 75 HIS ND1 256.6 M 190.74 22.84 3.9324e-03 5483 1 1 1 1 75 HIS NE2 166.8 . 179.81 13.86 3.4790e-01 5483 1 1 1 1 76 CYS C 171.0 . 174.78 1.99 5.7499e-02 5483 1 1 1 1 76 CYS CA 56.3 . 57.43 3.41 7.4036e-01 5483 1 1 1 1 76 CYS CB 34.1 . 34.15 6.77 9.9411e-01 5483 1 1 1 1 76 CYS H 7.454 . 8.42 0.66 1.4329e-01 5483 1 1 1 1 76 CYS HA 5.791 . 4.73 0.57 6.2687e-02 5483 1 1 1 1 76 CYS HB2 2.708 . 2.95 0.43 5.7358e-01 5483 1 1 1 1 76 CYS HB3 2.912 . 2.98 0.45 8.7989e-01 5483 1 1 1 1 76 CYS HG 1.160 M 1.66 0.48 2.9757e-01 5483 1 1 1 1 76 CYS N 108.0 . 119.95 4.79 1.2603e-02 5483 1 1 1 1 96 HIS C 175.8 . 175.19 2.14 7.7561e-01 5483 1 1 1 1 96 HIS CA 55.4 . 56.37 2.4 6.8609e-01 5483 1 1 1 1 96 HIS CD2 117.4 . 119.84 3.3 4.5967e-01 5483 1 1 1 1 96 HIS CE1 139.8 . 136.05 3.58 2.9488e-01 5483 1 1 1 1 96 HIS H 6.861 . 8.25 0.74 6.0515e-02 5483 1 1 1 1 96 HIS HA 4.893 . 4.62 0.51 5.9245e-01 5483 1 1 1 1 96 HIS HB2 2.394 . 3.12 0.43 9.1340e-02 5483 1 1 1 1 96 HIS HB3 3.367 . 3.11 0.45 5.6792e-01 5483 1 1 1 1 96 HIS HD2 6.749 . 7.08 0.5 5.0797e-01 5483 1 1 1 1 96 HIS HE1 7.292 . 8.08 0.57 1.6683e-01 5483 1 1 1 1 96 HIS HE2 12.530 . 10.43 3.11 4.9952e-01 5483 1 1 1 1 96 HIS N 114.2 . 119.44 4.52 2.4634e-01 5483 1 1 1 1 96 HIS ND1 249.5 M 190.74 22.84 1.0091e-02 5483 1 1 1 1 96 HIS NE2 166.7 . 179.81 13.86 3.4421e-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 5483 1 1 1 1 35 ASN ALA 0.29 5483 1 1 1 1 35 ASN ASN 0.24 5483 1 1 1 1 35 ASN ASP 0.12 5483 1 1 1 1 35 ASN LEU 0.05 5483 1 1 1 1 35 ASN CYS 0.05 5483 1 1 1 1 35 ASN MET 0.04 5483 1 1 1 1 35 ASN HIS 0.04 5483 1 1 1 1 35 ASN ARG 0.02 5483 1 1 1 1 35 ASN GLN 0.02 5483 1 1 1 1 35 ASN LYS 0.01 5483 1 1 1 1 35 ASN TRP 0.01 5483 1 1 1 1 35 ASN PRO 0.01 5483 1 1 1 1 35 ASN TYR 0.01 5483 1 1 1 1 35 ASN PHE 0.01 5483 1 1 1 1 61 HIS MET 0.1 5483 1 1 1 1 61 HIS HIS 0.1 5483 1 1 1 1 61 HIS LEU 0.1 5483 1 1 1 1 61 HIS GLN 0.09 5483 1 1 1 1 61 HIS LYS 0.08 5483 1 1 1 1 61 HIS ARG 0.08 5483 1 1 1 1 61 HIS CYS 0.07 5483 1 1 1 1 61 HIS TRP 0.06 5483 1 1 1 1 61 HIS GLU 0.06 5483 1 1 1 1 61 HIS ASP 0.05 5483 1 1 1 1 61 HIS TYR 0.05 5483 1 1 1 1 61 HIS PHE 0.04 5483 1 1 1 1 61 HIS SER 0.02 5483 1 1 1 1 61 HIS ASN 0.02 5483 1 1 1 1 61 HIS ALA 0.01 5483 1 1 1 1 75 HIS VAL 0.45 5483 1 1 1 1 75 HIS PRO 0.4 5483 1 1 1 1 75 HIS CYS 0.07 5483 1 1 1 1 75 HIS ILE 0.03 5483 1 1 1 1 75 HIS TRP 0.01 5483 1 1 1 1 76 CYS CYS 0.2 5483 1 1 1 1 76 CYS GLN 0.2 5483 1 1 1 1 76 CYS MET 0.18 5483 1 1 1 1 76 CYS LYS 0.16 5483 1 1 1 1 76 CYS GLU 0.08 5483 1 1 1 1 76 CYS TRP 0.03 5483 1 1 1 1 76 CYS HIS 0.03 5483 1 1 1 1 76 CYS ARG 0.03 5483 1 1 1 1 76 CYS VAL 0.02 5483 1 1 1 1 76 CYS TYR 0.01 5483 1 1 1 1 96 HIS HIS 0.8 5483 1 1 1 1 96 HIS TRP 0.18 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5483 _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 5483 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 5483 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5483 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5483 _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_