data_AVS_bmrb_pdb_report_6344 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6344 _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 6344 1 1 1 1 31 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6344 1 1 1 1 76 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6344 1 1 1 1 123 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6344 1 1 1 1 124 HIS 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 6344 1 1 1 1 31 ILE C 174.6 . 175.82 1.95 5.3155e-01 6344 1 1 1 1 31 ILE CA 60.7 . 61.59 2.78 7.4886e-01 6344 1 1 1 1 31 ILE CB 36.5 . 38.58 2.09 3.1963e-01 6344 1 1 1 1 31 ILE CG1 26.0 . 27.65 2.32 4.7696e-01 6344 1 1 1 1 31 ILE CG2 18.7 . 17.36 1.6 4.0231e-01 6344 1 1 1 1 31 ILE CD1 14.4 . 13.41 1.91 6.0423e-01 6344 1 1 1 1 31 ILE H 6.60 . 8.26 0.71 1.9386e-02 6344 1 1 1 1 31 ILE HA 5.18 . 4.2 0.56 8.0118e-02 6344 1 1 1 1 31 ILE HB 3.01 M 1.8 0.31 9.4919e-05 6344 1 1 1 1 31 ILE HG2 0.66 . 0.8 0.29 6.2927e-01 6344 1 1 1 1 31 ILE HG12 1.45 . 1.3 0.4 7.0766e-01 6344 1 1 1 1 31 ILE HG13 1.45 . 1.24 0.4 5.9958e-01 6344 1 1 1 1 31 ILE HD1 0.79 . 0.7 0.3 7.6418e-01 6344 1 1 1 1 31 ILE N 107.1 . 121.6 4.72 2.1261e-03 6344 1 1 1 1 76 LYS C 174.1 . 176.46 2.05 2.4964e-01 6344 1 1 1 1 76 LYS CA 54.4 . 56.84 2.25 2.7817e-01 6344 1 1 1 1 76 LYS CB 37.6 . 32.83 1.88 1.1173e-02 6344 1 1 1 1 76 LYS CG 22.7 . 24.91 1.31 9.1599e-02 6344 1 1 1 1 76 LYS CD 27.5 . 28.78 1.39 3.5712e-01 6344 1 1 1 1 76 LYS CE 41.3 . 41.78 0.98 6.2428e-01 6344 1 1 1 1 76 LYS H 8.98 . 8.22 0.64 2.3503e-01 6344 1 1 1 1 76 LYS HA 5.68 . 4.28 0.45 1.8638e-03 6344 1 1 1 1 76 LYS HB2 1.41 . 1.79 0.25 1.2851e-01 6344 1 1 1 1 76 LYS HB3 1.55 . 1.78 0.26 3.7636e-01 6344 1 1 1 1 76 LYS HG2 0.98 . 1.38 0.27 1.3848e-01 6344 1 1 1 1 76 LYS HG3 1.30 . 1.37 0.29 8.0926e-01 6344 1 1 1 1 76 LYS HD2 -0.44 M 1.61 0.25 2.4039e-16 6344 1 1 1 1 76 LYS HD3 0.97 . 1.61 0.25 1.0467e-02 6344 1 1 1 1 76 LYS HE2 2.28 . 2.93 0.2 1.1541e-03 6344 1 1 1 1 76 LYS HE3 2.28 . 2.93 0.2 1.1541e-03 6344 1 1 1 1 76 LYS N 117.1 . 121.16 4.11 3.2323e-01 6344 1 1 1 1 123 ASP C 175.6 . 176.41 1.77 6.4722e-01 6344 1 1 1 1 123 ASP CA 52.2 . 54.52 2.1 2.6926e-01 6344 1 1 1 1 123 ASP CB 42.9 . 40.7 1.67 1.8772e-01 6344 1 1 1 1 123 ASP H 6.91 . 8.33 0.57 1.2730e-02 6344 1 1 1 1 123 ASP HA 4.26 . 4.61 0.31 2.5888e-01 6344 1 1 1 1 123 ASP HB2 1.03 M 2.74 0.29 3.7118e-09 6344 1 1 1 1 123 ASP HB3 1.59 S 2.7 0.29 1.2941e-04 6344 1 1 1 1 123 ASP N 118.6 . 120.73 4.2 6.1205e-01 6344 1 1 1 1 124 HIS C 172.8 . 175.19 2.14 2.6407e-01 6344 1 1 1 1 124 HIS CA 57.2 . 56.37 2.4 7.2947e-01 6344 1 1 1 1 124 HIS CB 29.3 . 29.95 2.15 7.6240e-01 6344 1 1 1 1 124 HIS CD2 120.7 . 119.84 3.3 7.9440e-01 6344 1 1 1 1 124 HIS H 10.96 M 8.25 0.74 2.5010e-04 6344 1 1 1 1 124 HIS HA 4.46 . 4.62 0.51 7.5373e-01 6344 1 1 1 1 124 HIS HB2 3.24 . 3.12 0.43 7.8019e-01 6344 1 1 1 1 124 HIS HB3 3.24 . 3.11 0.45 7.7267e-01 6344 1 1 1 1 124 HIS HD2 7.30 . 7.08 0.5 6.5994e-01 6344 1 1 1 1 124 HIS N 120.1 . 119.44 4.52 8.8391e-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 6344 1 1 1 1 31 ILE ILE 0.56 6344 1 1 1 1 31 ILE CYS 0.43 6344 1 1 1 1 76 LYS CYS 0.79 6344 1 1 1 1 76 LYS ALA 0.13 6344 1 1 1 1 76 LYS LYS 0.05 6344 1 1 1 1 123 ASP LEU 0.27 6344 1 1 1 1 123 ASP ASP 0.22 6344 1 1 1 1 123 ASP ARG 0.13 6344 1 1 1 1 123 ASP CYS 0.12 6344 1 1 1 1 123 ASP GLY 0.08 6344 1 1 1 1 123 ASP LYS 0.05 6344 1 1 1 1 123 ASP ASN 0.04 6344 1 1 1 1 123 ASP PHE 0.02 6344 1 1 1 1 123 ASP TYR 0.02 6344 1 1 1 1 124 HIS TRP 0.35 6344 1 1 1 1 124 HIS HIS 0.35 6344 1 1 1 1 124 HIS CYS 0.28 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6344 _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 6344 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 6344 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6344 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6344 _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_