data_AVS_bmrb_pdb_report_5952 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5952 _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 5952 1 1 1 1 35 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5952 1 1 1 1 48 ILE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HB > HG2" 0.9950 5952 1 1 1 1 48 ILE . . . . . . "HB > HD1" 0.9941 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 5952 1 1 1 1 35 TRP C 169.863 M 176.1 1.89 9.6685e-04 5952 1 1 1 1 35 TRP CA 52.818 . 57.71 2.65 6.4887e-02 5952 1 1 1 1 35 TRP CB 29.530 . 30.16 2.19 7.7360e-01 5952 1 1 1 1 35 TRP CD1 126.700 . 126.16 1.76 7.5898e-01 5952 1 1 1 1 35 TRP CE3 116.870 . 120.38 1.5 1.9284e-02 5952 1 1 1 1 35 TRP CZ2 111.050 M 114.19 1.09 3.9675e-03 5952 1 1 1 1 35 TRP CH2 119.800 . 123.75 1.34 3.2008e-03 5952 1 1 1 1 35 TRP H 9.672 . 8.35 0.84 1.1553e-01 5952 1 1 1 1 35 TRP HA 4.865 . 4.74 0.55 8.2021e-01 5952 1 1 1 1 35 TRP HB2 2.963 . 3.22 0.36 4.7530e-01 5952 1 1 1 1 35 TRP HB3 2.708 . 3.18 0.36 1.8982e-01 5952 1 1 1 1 35 TRP HD1 7.102 . 7.16 0.34 8.6455e-01 5952 1 1 1 1 35 TRP HE1 8.569 . 10.13 0.53 3.2266e-03 5952 1 1 1 1 35 TRP HE3 6.683 . 7.17 1.03 6.3634e-01 5952 1 1 1 1 35 TRP HZ2 6.420 . 7.14 0.89 4.1852e-01 5952 1 1 1 1 35 TRP HZ3 3.877 . 6.68 1.02 5.9953e-03 5952 1 1 1 1 35 TRP HH2 6.150 . 6.82 0.94 4.7599e-01 5952 1 1 1 1 35 TRP N 129.342 . 121.87 4.58 1.0280e-01 5952 1 1 1 1 35 TRP NE1 126.010 . 129.48 2.56 1.7527e-01 5952 1 1 1 1 48 ILE C 172.775 . 175.82 1.95 1.1840e-01 5952 1 1 1 1 48 ILE CA 58.162 . 61.59 2.78 2.1754e-01 5952 1 1 1 1 48 ILE CB 38.430 . 38.58 2.09 9.4278e-01 5952 1 1 1 1 48 ILE CG1 24.630 . 27.65 2.32 1.9301e-01 5952 1 1 1 1 48 ILE CG2 15.820 . 17.36 1.6 3.3580e-01 5952 1 1 1 1 48 ILE CD1 10.900 . 13.41 1.91 1.8880e-01 5952 1 1 1 1 48 ILE H 8.495 . 8.26 0.71 7.4065e-01 5952 1 1 1 1 48 ILE HA 4.828 . 4.2 0.56 2.6211e-01 5952 1 1 1 1 48 ILE HB -1.040 M 1.8 0.31 5.1280e-20 5952 1 1 1 1 48 ILE HG2 0.050 . 0.8 0.29 9.7039e-03 5952 1 1 1 1 48 ILE HG12 0.809 . 1.3 0.4 2.1963e-01 5952 1 1 1 1 48 ILE HG13 0.061 . 1.24 0.4 3.2035e-03 5952 1 1 1 1 48 ILE HD1 -0.489 S 0.7 0.3 7.3910e-05 5952 1 1 1 1 48 ILE N 119.093 . 121.6 4.72 5.9532e-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 5952 1 1 1 1 35 TRP CYS 0.99 5952 1 1 1 1 48 ILE CYS 0.7 5952 1 1 1 1 48 ILE ILE 0.28 5952 1 1 1 1 48 ILE ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5952 _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 5952 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 5952 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5952 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5952 _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_