data_AVS_bmrb_pdb_report_5280 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5280 _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 5280 1 1 1 1 26 ILE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HB > HD1" 0.9941 5280 1 1 1 1 62 GLN 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 5280 1 1 1 1 26 ILE C 178.60 . 175.82 1.95 1.5397e-01 5280 1 1 1 1 26 ILE CA 66.99 . 61.59 2.78 5.2083e-02 5280 1 1 1 1 26 ILE CB 38.98 . 38.58 2.09 8.4822e-01 5280 1 1 1 1 26 ILE CG1 30.31 . 27.65 2.32 2.5157e-01 5280 1 1 1 1 26 ILE CG2 20.24 . 17.36 1.6 7.1861e-02 5280 1 1 1 1 26 ILE CD1 15.23 . 13.41 1.91 3.4065e-01 5280 1 1 1 1 26 ILE H 8.07 . 8.26 0.71 7.8900e-01 5280 1 1 1 1 26 ILE HA 3.34 . 4.2 0.56 1.2461e-01 5280 1 1 1 1 26 ILE HB 1.80 . 1.8 0.31 1.0000e+00 5280 1 1 1 1 26 ILE HG2 0.15 . 0.8 0.29 2.5002e-02 5280 1 1 1 1 26 ILE HG12 0.72 . 1.3 0.4 1.4706e-01 5280 1 1 1 1 26 ILE HG13 0.56 . 1.24 0.4 8.9131e-02 5280 1 1 1 1 26 ILE HD1 2.09 M 0.7 0.3 3.5982e-06 5280 1 1 1 1 26 ILE N 118.68 . 121.6 4.72 5.3615e-01 5280 1 1 1 1 62 GLN C 180.82 . 176.39 1.96 2.3809e-02 5280 1 1 1 1 62 GLN CA 61.37 . 56.62 2.19 3.0087e-02 5280 1 1 1 1 62 GLN CB 26.68 . 29.1 1.97 2.1929e-01 5280 1 1 1 1 62 GLN CG 33.15 . 33.72 1.1 6.0433e-01 5280 1 1 1 1 62 GLN CD 179.14 . 179.68 1.17 6.4441e-01 5280 1 1 1 1 62 GLN H 7.81 . 8.22 0.62 5.0843e-01 5280 1 1 1 1 62 GLN HA 3.21 . 4.28 0.44 1.5023e-02 5280 1 1 1 1 62 GLN HB2 1.27 . 2.05 0.28 5.3410e-03 5280 1 1 1 1 62 GLN HB3 1.35 . 2.04 0.29 1.7345e-02 5280 1 1 1 1 62 GLN HG2 0.13 S 2.32 0.29 4.2953e-14 5280 1 1 1 1 62 GLN HG3 0.05 M 2.32 0.29 4.9733e-15 5280 1 1 1 1 62 GLN HE21 6.67 . 7.17 0.46 2.7706e-01 5280 1 1 1 1 62 GLN HE22 5.45 S 7.07 0.49 9.4597e-04 5280 1 1 1 1 62 GLN N 123.17 . 119.92 4.01 4.1767e-01 5280 1 1 1 1 62 GLN NE2 108.35 . 111.81 2.2 1.1578e-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 5280 1 1 1 1 26 ILE ILE 0.97 5280 1 1 1 1 26 ILE VAL 0.02 5280 1 1 1 1 62 GLN GLN 0.91 5280 1 1 1 1 62 GLN GLU 0.08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5280 _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 5280 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 5280 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5280 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5280 _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_