data_AVS_bmrb_pdb_report_4893 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4893 _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 4893 1 1 1 1 4 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4893 1 1 1 1 16 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4893 1 1 1 1 95 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 4893 1 1 1 1 4 TRP C 177.06 . 176.1 1.89 6.1150e-01 4893 1 1 1 1 4 TRP CA 57.48 . 57.71 2.65 9.3084e-01 4893 1 1 1 1 4 TRP CB 31.49 . 30.16 2.19 5.4365e-01 4893 1 1 1 1 4 TRP CD1 129.83 M 126.16 1.76 3.7049e-02 4893 1 1 1 1 4 TRP CE3 124.66 . 120.38 1.5 4.3263e-03 4893 1 1 1 1 4 TRP CZ2 114.27 . 114.19 1.09 9.4149e-01 4893 1 1 1 1 4 TRP CZ3 120.23 . 121.57 1.76 4.4644e-01 4893 1 1 1 1 4 TRP CH2 122.74 . 123.75 1.34 4.5101e-01 4893 1 1 1 1 4 TRP H 8.95 . 8.35 0.84 4.7505e-01 4893 1 1 1 1 4 TRP HA 5.53 . 4.74 0.55 1.5090e-01 4893 1 1 1 1 4 TRP HB2 3.22 . 3.22 0.36 1.0000e+00 4893 1 1 1 1 4 TRP HB3 3.53 . 3.18 0.36 3.3094e-01 4893 1 1 1 1 4 TRP HD1 7.31 . 7.16 0.34 6.5909e-01 4893 1 1 1 1 4 TRP HE1 10.35 . 10.13 0.53 6.7807e-01 4893 1 1 1 1 4 TRP HE3 8.12 . 7.17 1.03 3.5636e-01 4893 1 1 1 1 4 TRP HZ2 7.46 . 7.14 0.89 7.1918e-01 4893 1 1 1 1 4 TRP HZ3 6.76 . 6.68 1.02 9.3749e-01 4893 1 1 1 1 4 TRP HH2 7.12 . 6.82 0.94 7.4961e-01 4893 1 1 1 1 4 TRP N 124.57 . 121.87 4.58 5.5551e-01 4893 1 1 1 1 4 TRP NE1 128.22 . 129.48 2.56 6.2259e-01 4893 1 1 1 1 16 TRP C 176.40 . 176.1 1.89 8.7388e-01 4893 1 1 1 1 16 TRP CA 55.34 . 57.71 2.65 3.7114e-01 4893 1 1 1 1 16 TRP CB 29.86 . 30.16 2.19 8.9104e-01 4893 1 1 1 1 16 TRP CD1 131.28 M 126.16 1.76 3.6248e-03 4893 1 1 1 1 16 TRP CE3 120.64 . 120.38 1.5 8.6239e-01 4893 1 1 1 1 16 TRP CZ2 114.27 . 114.19 1.09 9.4149e-01 4893 1 1 1 1 16 TRP CZ3 120.74 . 121.57 1.76 6.3722e-01 4893 1 1 1 1 16 TRP CH2 125.74 . 123.75 1.34 1.3752e-01 4893 1 1 1 1 16 TRP H 8.14 . 8.35 0.84 8.0259e-01 4893 1 1 1 1 16 TRP HA 4.08 . 4.74 0.55 2.3014e-01 4893 1 1 1 1 16 TRP HB2 2.24 . 3.22 0.36 6.4845e-03 4893 1 1 1 1 16 TRP HB3 2.76 . 3.18 0.36 2.4334e-01 4893 1 1 1 1 16 TRP HD1 7.16 . 7.16 0.34 1.0000e+00 4893 1 1 1 1 16 TRP HE1 9.97 . 10.13 0.53 7.6274e-01 4893 1 1 1 1 16 TRP HE3 7.40 . 7.17 1.03 8.2330e-01 4893 1 1 1 1 16 TRP HZ2 7.43 . 7.14 0.89 7.4454e-01 4893 1 1 1 1 16 TRP HZ3 6.94 . 6.68 1.02 7.9880e-01 4893 1 1 1 1 16 TRP HH2 7.16 . 6.82 0.94 7.1757e-01 4893 1 1 1 1 16 TRP N 129.18 . 121.87 4.58 1.1047e-01 4893 1 1 1 1 16 TRP NE1 126.37 . 129.48 2.56 2.2443e-01 4893 1 1 1 1 95 GLU C 174.48 . 176.93 2.11 2.4559e-01 4893 1 1 1 1 95 GLU CA 57.12 . 57.42 2.19 8.9104e-01 4893 1 1 1 1 95 GLU CB 27.43 . 30.07 1.84 1.5135e-01 4893 1 1 1 1 95 GLU CG 37.54 . 36.01 1.51 3.1094e-01 4893 1 1 1 1 95 GLU H 8.47 . 8.34 0.61 8.3124e-01 4893 1 1 1 1 95 GLU HA 3.84 . 4.26 0.43 3.2870e-01 4893 1 1 1 1 95 GLU HB2 2.02 . 2.04 0.22 9.2757e-01 4893 1 1 1 1 95 GLU HB3 2.22 . 2.04 0.23 4.3386e-01 4893 1 1 1 1 95 GLU HG2 1.81 . 2.31 0.21 1.7268e-02 4893 1 1 1 1 95 GLU HG3 1.81 . 2.31 0.21 1.7268e-02 4893 1 1 1 1 95 GLU N 105.12 M 120.68 3.68 2.3550e-05 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 4893 1 1 1 1 4 TRP CYS 0.62 4893 1 1 1 1 4 TRP TRP 0.29 4893 1 1 1 1 4 TRP HIS 0.07 4893 1 1 1 1 16 TRP CYS 0.52 4893 1 1 1 1 16 TRP HIS 0.42 4893 1 1 1 1 16 TRP TRP 0.05 4893 1 1 1 1 95 GLU CYS 0.48 4893 1 1 1 1 95 GLU ILE 0.23 4893 1 1 1 1 95 GLU GLU 0.2 4893 1 1 1 1 95 GLU LYS 0.03 4893 1 1 1 1 95 GLU LEU 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4893 _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 4893 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 4893 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4893 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4893 _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_