data_AVS_bmrb_pdb_report_15280 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15280 _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 15280 1 1 1 1 30 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15280 1 1 1 1 78 GLN Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 15280 1 1 1 1 105 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 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 15280 1 1 1 1 30 LYS C 176.02 . 176.46 2.05 8.3005e-01 15280 1 1 1 1 30 LYS CA 54.41 . 56.84 2.25 2.8014e-01 15280 1 1 1 1 30 LYS CB 34.446 . 32.83 1.88 3.9002e-01 15280 1 1 1 1 30 LYS H 7.899 . 8.22 0.64 6.1598e-01 15280 1 1 1 1 30 LYS HA 3.989 . 4.28 0.45 5.1785e-01 15280 1 1 1 1 30 LYS HB2 0.735 S 1.79 0.25 2.4430e-05 15280 1 1 1 1 30 LYS HB3 -0.409 M 1.78 0.26 3.7896e-17 15280 1 1 1 1 30 LYS N 125.725 . 121.16 4.11 2.6670e-01 15280 1 1 1 1 78 GLN C 179.175 . 176.39 1.96 1.5534e-01 15280 1 1 1 1 78 GLN CA 62.411 M 56.62 2.19 8.1862e-03 15280 1 1 1 1 78 GLN CB 27.36 . 29.1 1.97 3.7710e-01 15280 1 1 1 1 78 GLN CG 36.747 . 33.72 1.1 5.9265e-03 15280 1 1 1 1 78 GLN H 10.253 . 8.22 0.62 1.0416e-03 15280 1 1 1 1 78 GLN HA 3.664 . 4.28 0.44 1.6151e-01 15280 1 1 1 1 78 GLN HB2 2.218 . 2.05 0.28 5.4851e-01 15280 1 1 1 1 78 GLN HB3 2.218 . 2.04 0.29 5.3935e-01 15280 1 1 1 1 78 GLN HG2 3.362 S 2.32 0.29 3.2676e-04 15280 1 1 1 1 78 GLN HG3 2.246 . 2.32 0.29 7.9859e-01 15280 1 1 1 1 78 GLN N 121.105 . 119.92 4.01 7.6760e-01 15280 1 1 1 1 105 ILE C 176.144 . 175.82 1.95 8.6804e-01 15280 1 1 1 1 105 ILE CA 60.735 . 61.59 2.78 7.5842e-01 15280 1 1 1 1 105 ILE CB 37.113 . 38.58 2.09 4.8273e-01 15280 1 1 1 1 105 ILE CG1 17.193 S 27.65 2.32 6.5649e-06 15280 1 1 1 1 105 ILE CG2 27.118 M 17.36 1.6 1.0690e-09 15280 1 1 1 1 105 ILE CD1 11.584 . 13.41 1.91 3.3906e-01 15280 1 1 1 1 105 ILE H 8.069 . 8.26 0.71 7.8792e-01 15280 1 1 1 1 105 ILE HA 3.837 . 4.2 0.56 5.1685e-01 15280 1 1 1 1 105 ILE HB 1.33 . 1.8 0.31 1.2949e-01 15280 1 1 1 1 105 ILE HG2 0.878 . 0.8 0.29 7.8796e-01 15280 1 1 1 1 105 ILE HG12 0.486 . 1.3 0.4 4.1851e-02 15280 1 1 1 1 105 ILE HG13 0.486 . 1.24 0.4 5.9430e-02 15280 1 1 1 1 105 ILE HD1 0.13 . 0.7 0.3 5.7433e-02 15280 1 1 1 1 105 ILE N 119.711 . 121.6 4.72 6.8900e-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 15280 1 1 1 1 30 LYS CYS 0.24 15280 1 1 1 1 30 LYS MET 0.21 15280 1 1 1 1 30 LYS GLN 0.17 15280 1 1 1 1 30 LYS LYS 0.14 15280 1 1 1 1 30 LYS GLU 0.08 15280 1 1 1 1 30 LYS HIS 0.02 15280 1 1 1 1 30 LYS TRP 0.02 15280 1 1 1 1 30 LYS ARG 0.02 15280 1 1 1 1 30 LYS ASN 0.01 15280 1 1 1 1 30 LYS TYR 0.01 15280 1 1 1 1 78 GLN ILE 0.67 15280 1 1 1 1 78 GLN CYS 0.25 15280 1 1 1 1 78 GLN GLU 0.04 15280 1 1 1 1 78 GLN PRO 0.01 15280 1 1 1 1 105 ILE CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15280 _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 15280 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 15280 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15280 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15280 _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_