data_AVS_bmrb_pdb_report_11404 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11404 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 40 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB3" 0.9951 11404 1 1 1 1 46 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11404 1 1 1 1 57 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11404 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 40 ARG C 174.854 . 176.49 2.16 4.4881e-01 11404 1 1 1 1 40 ARG CA 55.352 . 56.95 2.41 5.0729e-01 11404 1 1 1 1 40 ARG CB 29.790 . 30.66 1.77 6.2305e-01 11404 1 1 1 1 40 ARG CG 26.211 . 27.31 1.65 5.0537e-01 11404 1 1 1 1 40 ARG CD 42.196 . 43.1 1.1 4.1118e-01 11404 1 1 1 1 40 ARG H 9.197 . 8.24 0.6 1.1071e-01 11404 1 1 1 1 40 ARG HA 3.714 . 4.27 0.44 2.0636e-01 11404 1 1 1 1 40 ARG HB2 0.441 S 1.79 0.28 1.4511e-06 11404 1 1 1 1 40 ARG HB3 1.559 . 1.78 0.28 4.2995e-01 11404 1 1 1 1 40 ARG HG2 0.887 . 1.58 0.27 1.0268e-02 11404 1 1 1 1 40 ARG HG3 0.434 S 1.58 0.27 2.1914e-05 11404 1 1 1 1 40 ARG HD2 1.297 A 3.13 0.23 1.5923e-15 11404 1 1 1 1 40 ARG HD3 2.007 S 3.13 0.22 3.3159e-07 11404 1 1 1 1 40 ARG N 128.658 . 120.61 3.9 3.9057e-02 11404 1 1 1 1 46 TRP C 176.169 . 176.1 1.89 9.7088e-01 11404 1 1 1 1 46 TRP CA 56.518 . 57.71 2.65 6.5285e-01 11404 1 1 1 1 46 TRP CB 32.355 . 30.16 2.19 3.1621e-01 11404 1 1 1 1 46 TRP CD1 125.705 . 126.16 1.76 7.9600e-01 11404 1 1 1 1 46 TRP CE3 120.162 . 120.38 1.5 8.8445e-01 11404 1 1 1 1 46 TRP CZ2 115.206 . 114.19 1.09 3.5128e-01 11404 1 1 1 1 46 TRP CZ3 121.989 . 121.57 1.76 8.1183e-01 11404 1 1 1 1 46 TRP CH2 124.290 . 123.75 1.34 6.8696e-01 11404 1 1 1 1 46 TRP H 10.000 . 8.35 0.84 4.9497e-02 11404 1 1 1 1 46 TRP HA 5.086 . 4.74 0.55 5.2929e-01 11404 1 1 1 1 46 TRP HB2 3.295 . 3.22 0.36 8.3497e-01 11404 1 1 1 1 46 TRP HB3 2.978 . 3.18 0.36 5.7472e-01 11404 1 1 1 1 46 TRP HD1 6.927 . 7.16 0.34 4.9316e-01 11404 1 1 1 1 46 TRP HE1 13.444 A 10.13 0.53 4.0308e-10 11404 1 1 1 1 46 TRP HE3 7.285 . 7.17 1.03 9.1110e-01 11404 1 1 1 1 46 TRP HZ2 7.402 . 7.14 0.89 7.6847e-01 11404 1 1 1 1 46 TRP HZ3 6.966 . 6.68 1.02 7.7918e-01 11404 1 1 1 1 46 TRP HH2 7.151 . 6.82 0.94 7.2474e-01 11404 1 1 1 1 46 TRP N 122.106 . 121.87 4.58 9.5890e-01 11404 1 1 1 1 57 ILE CA 58.065 . 61.59 2.78 2.0480e-01 11404 1 1 1 1 57 ILE CB 45.013 A 38.58 2.09 2.0840e-03 11404 1 1 1 1 57 ILE CG1 28.597 . 27.65 2.32 6.8313e-01 11404 1 1 1 1 57 ILE CG2 17.658 . 17.36 1.6 8.5225e-01 11404 1 1 1 1 57 ILE CD1 15.913 . 13.41 1.91 1.9004e-01 11404 1 1 1 1 57 ILE H 9.672 . 8.26 0.71 4.6731e-02 11404 1 1 1 1 57 ILE HA 4.918 . 4.2 0.56 1.9979e-01 11404 1 1 1 1 57 ILE HB 1.595 . 1.8 0.31 5.0843e-01 11404 1 1 1 1 57 ILE HG12 1.707 . 1.3 0.4 3.0892e-01 11404 1 1 1 1 57 ILE HG13 0.819 . 1.24 0.4 2.9257e-01 11404 1 1 1 1 57 ILE HG21 0.630 . 0.8 0.29 5.5774e-01 11404 1 1 1 1 57 ILE HG22 0.630 . 0.8 0.29 5.5774e-01 11404 1 1 1 1 57 ILE HG23 0.630 . 0.8 0.29 5.5774e-01 11404 1 1 1 1 57 ILE HD11 0.600 . 0.7 0.3 7.3888e-01 11404 1 1 1 1 57 ILE HD12 0.600 . 0.7 0.3 7.3888e-01 11404 1 1 1 1 57 ILE HD13 0.600 . 0.7 0.3 7.3888e-01 11404 1 1 1 1 57 ILE N 121.042 . 121.6 4.72 9.0589e-01 11404 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 40 ARG ARG 0.32 11404 1 1 1 1 40 ARG LYS 0.3 11404 1 1 1 1 40 ARG CYS 0.28 11404 1 1 1 1 40 ARG LEU 0.06 11404 1 1 1 1 40 ARG GLY 0.01 11404 1 1 1 1 46 TRP CYS 0.5 11404 1 1 1 1 46 TRP TRP 0.48 11404 1 1 1 1 46 TRP HIS 0.01 11404 1 1 1 1 57 ILE GLY 0.51 11404 1 1 1 1 57 ILE CYS 0.43 11404 1 1 1 1 57 ILE ALA 0.02 11404 1 1 1 1 57 ILE ILE 0.01 11404 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11404 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 11404 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11404 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11404 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11404 _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_