data_AVS_bmrb_pdb_report_25442 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25442 _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 33 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25442 1 1 1 2 1 TYR Anomalous Consistent Suspicious Consistent Anomalous Indeterminable "C > CA" 1.0000 25442 1 1 1 2 1 TYR . . . . . . "C > CB" 1.0000 25442 1 1 1 2 2 ASP Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 2 ASP . . . . . . "C > CB" 1.0000 25442 1 1 1 2 3 LYS Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 25442 1 1 1 2 4 PRO Anomalous Consistent Suspicious Consistent Anomalous Indeterminable "C > CA" 1.0000 25442 1 1 1 2 4 PRO . . . . . . "C > CB" 1.0000 25442 1 1 1 2 4 PRO . . . . . . "C > CG" 1.0000 25442 1 1 1 2 4 PRO . . . . . . "C > CD" 1.0000 25442 1 1 1 2 5 ALA Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 25442 1 1 1 2 6 PRO Anomalous Consistent Suspicious Consistent Anomalous Indeterminable "C > CA" 1.0000 25442 1 1 1 2 6 PRO . . . . . . "C > CB" 1.0000 25442 1 1 1 2 6 PRO . . . . . . "C > CG" 1.0000 25442 1 1 1 2 6 PRO . . . . . . "C > CD" 1.0000 25442 1 1 1 2 7 GLU Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 7 GLU . . . . . . "C > CB" 1.0000 25442 1 1 1 2 7 GLU . . . . . . "C > CG" 1.0000 25442 1 1 1 2 8 ASN Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 8 ASN . . . . . . "C > CB" 1.0000 25442 1 1 1 2 9 ARG Anomalous Consistent Suspicious Suspicious Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 9 ARG . . . . . . "C > CD" 1.0000 25442 1 1 1 2 10 PHE Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 10 PHE . . . . . . "C > CB" 1.0000 25442 1 1 1 2 10 PHE . . . . . . "CD1 > CA" 1.0000 25442 1 1 1 2 10 PHE . . . . . . "CD2 > CA" 1.0000 25442 1 1 1 2 10 PHE . . . . . . "CE1 > CA" 0.9983 25442 1 1 1 2 10 PHE . . . . . . "CE2 > CA" 0.9973 25442 1 1 1 2 10 PHE . . . . . . "CD1 > CB" 1.0000 25442 1 1 1 2 10 PHE . . . . . . "CD2 > CB" 1.0000 25442 1 1 1 2 10 PHE . . . . . . "CE1 > CB" 0.9982 25442 1 1 1 2 10 PHE . . . . . . "CE2 > CB" 0.9973 25442 1 1 1 2 11 ALA Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 0.9996 25442 1 1 1 2 11 ALA . . . . . . "C > CB" 1.0000 25442 1 1 1 2 12 ILE Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 12 ILE . . . . . . "C > CB" 1.0000 25442 1 1 1 2 12 ILE . . . . . . "C > CG1" 1.0000 25442 1 1 1 2 12 ILE . . . . . . "C > CG2" 1.0000 25442 1 1 1 2 12 ILE . . . . . . "C > CD1" 1.0000 25442 1 1 1 2 13 MET Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 25442 1 1 1 2 14 PRO Anomalous Consistent Suspicious Consistent Anomalous Indeterminable "C > CA" 1.0000 25442 1 1 1 2 14 PRO . . . . . . "C > CB" 1.0000 25442 1 1 1 2 14 PRO . . . . . . "C > CG" 1.0000 25442 1 1 1 2 15 GLY Anomalous Indeterminable Consistent Consistent Consistent Anomalous . . 25442 1 1 1 2 16 SER Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 16 SER . . . . . . "C > CB" 1.0000 25442 1 1 1 2 17 ARG Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 17 ARG . . . . . . "C > CB" 1.0000 25442 1 1 1 2 17 ARG . . . . . . "C > CG" 1.0000 25442 1 1 1 2 17 ARG . . . . . . "C > CD" 1.0000 25442 1 1 1 2 18 TRP Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "C > CB" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CD1 > CA" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CE3 > CA" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CZ2 > CA" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CZ3 > CA" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CH2 > CA" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CD1 > CB" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CE3 > CB" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CZ2 > CB" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CZ3 > CB" 1.0000 25442 1 1 1 2 18 TRP . . . . . . "CH2 > CB" 1.0000 25442 1 1 1 2 19 ASP Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 25442 1 1 1 2 20 GLY Anomalous Consistent Consistent Anomalous Anomalous Indeterminable . . 25442 1 1 1 2 21 VAL Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 21 VAL . . . . . . "C > CB" 1.0000 25442 1 1 1 2 21 VAL . . . . . . "C > CG1" 1.0000 25442 1 1 1 2 21 VAL . . . . . . "C > CG2" 1.0000 25442 1 1 1 2 22 HIS Anomalous Consistent Suspicious Consistent Anomalous Anomalous "CD2 > CA" 1.0000 25442 1 1 1 2 22 HIS . . . . . . "CE1 > CA" 1.0000 25442 1 1 1 2 22 HIS . . . . . . "CD2 > CB" 1.0000 25442 1 1 1 2 22 HIS . . . . . . "CE1 > CB" 1.0000 25442 1 1 1 2 23 ARG Anomalous Consistent Suspicious Suspicious Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 23 ARG . . . . . . "C > CG" 1.0000 25442 1 1 1 2 24 SER Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 24 SER . . . . . . "C > CB" 1.0000 25442 1 1 1 2 25 ASN Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 25 ASN . . . . . . "C > CB" 1.0000 25442 1 1 1 2 26 GLY Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 27 PHE Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 27 PHE . . . . . . "C > CB" 1.0000 25442 1 1 1 2 27 PHE . . . . . . "CD1 > CA" 1.0000 25442 1 1 1 2 27 PHE . . . . . . "CD2 > CA" 1.0000 25442 1 1 1 2 27 PHE . . . . . . "CD1 > CB" 1.0000 25442 1 1 1 2 27 PHE . . . . . . "CD2 > CB" 1.0000 25442 1 1 1 2 28 GLU Anomalous Consistent Suspicious Suspicious Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 28 GLU . . . . . . "C > CB" 1.0000 25442 1 1 1 2 29 GLU Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 29 GLU . . . . . . "C > CB" 1.0000 25442 1 1 1 2 29 GLU . . . . . . "C > CG" 1.0000 25442 1 1 1 2 30 LYS Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 30 LYS . . . . . . "C > CB" 1.0000 25442 1 1 1 2 30 LYS . . . . . . "C > CG" 1.0000 25442 1 1 1 2 30 LYS . . . . . . "C > CD" 1.0000 25442 1 1 1 2 30 LYS . . . . . . "C > CE" 1.0000 25442 1 1 1 2 31 TRP Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "C > CB" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CD1 > CA" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CE3 > CA" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CZ2 > CA" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CZ3 > CA" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CH2 > CA" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CD1 > CB" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CE3 > CB" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CZ2 > CB" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CZ3 > CB" 1.0000 25442 1 1 1 2 31 TRP . . . . . . "CH2 > CB" 1.0000 25442 1 1 1 2 32 PHE Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "C > CB" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "CD1 > CA" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "CD2 > CA" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "CE1 > CA" 0.9983 25442 1 1 1 2 32 PHE . . . . . . "CE2 > CA" 0.9973 25442 1 1 1 2 32 PHE . . . . . . "CZ > CA" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "CD1 > CB" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "CD2 > CB" 1.0000 25442 1 1 1 2 32 PHE . . . . . . "CE1 > CB" 0.9982 25442 1 1 1 2 32 PHE . . . . . . "CE2 > CB" 0.9973 25442 1 1 1 2 32 PHE . . . . . . "CZ > CB" 1.0000 25442 1 1 1 2 33 ALA Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 0.9996 25442 1 1 1 2 33 ALA . . . . . . "C > CB" 1.0000 25442 1 1 1 2 34 LYS Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 34 LYS . . . . . . "C > CB" 1.0000 25442 1 1 1 2 34 LYS . . . . . . "C > CG" 1.0000 25442 1 1 1 2 34 LYS . . . . . . "C > CD" 1.0000 25442 1 1 1 2 34 LYS . . . . . . "C > CE" 1.0000 25442 1 1 1 2 35 GLN Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 35 GLN . . . . . . "C > CB" 1.0000 25442 1 1 1 2 35 GLN . . . . . . "C > CG" 1.0000 25442 1 1 1 2 36 ASN Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 36 ASN . . . . . . "C > CB" 1.0000 25442 1 1 1 2 37 GLU Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 37 GLU . . . . . . "C > CB" 1.0000 25442 1 1 1 2 37 GLU . . . . . . "C > CG" 1.0000 25442 1 1 1 2 38 ILE Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 38 ILE . . . . . . "C > CB" 1.0000 25442 1 1 1 2 38 ILE . . . . . . "C > CG1" 1.0000 25442 1 1 1 2 38 ILE . . . . . . "C > CG2" 1.0000 25442 1 1 1 2 38 ILE . . . . . . "C > CD1" 1.0000 25442 1 1 1 2 39 ASN Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 39 ASN . . . . . . "C > CB" 1.0000 25442 1 1 1 2 40 GLU Anomalous Consistent Suspicious Consistent Anomalous Anomalous "C > CA" 1.0000 25442 1 1 1 2 40 GLU . . . . . . "C > CB" 1.0000 25442 1 1 1 2 41 LYS Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 25442 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 33 GLU CA 59.596 . 57.32 2.09 2.7616e-01 25442 1 1 1 1 33 GLU CG 34.440 . 36.11 1.19 1.6051e-01 25442 1 1 1 1 33 GLU H 6.935 . 8.33 0.59 1.8059e-02 25442 1 1 1 1 33 GLU HA 2.246 S 4.25 0.41 1.0197e-06 25442 1 1 1 1 33 GLU HG2 0.519 A 2.27 0.21 7.5497e-17 25442 1 1 1 1 33 GLU HG3 0.476 A 2.25 0.22 7.4058e-16 25442 1 1 1 1 33 GLU N 121.203 . 120.67 3.48 8.7827e-01 25442 1 1 1 2 1 TYR C 175.467 . 175.4 1.99 9.7314e-01 25442 1 1 1 2 1 TYR CA 357.681 A 58.13 2.51 0.0000e+00 25442 1 1 1 2 1 TYR CB 338.686 A 39.32 2.16 0.0000e+00 25442 1 1 1 2 1 TYR HA 4.631 . 4.63 0.56 9.9858e-01 25442 1 1 1 2 1 TYR HB2 3.123 . 2.91 0.37 5.6483e-01 25442 1 1 1 2 1 TYR HB3 2.915 . 2.84 0.39 8.4750e-01 25442 1 1 1 2 1 TYR HD1 7.139 . 6.93 0.3 4.8601e-01 25442 1 1 1 2 1 TYR HD2 7.139 . 6.93 0.3 4.8601e-01 25442 1 1 1 2 2 ASP C 175.543 . 176.4 1.75 6.2434e-01 25442 1 1 1 2 2 ASP CA 354.531 A 54.69 2.03 0.0000e+00 25442 1 1 1 2 2 ASP CB 341.273 A 40.88 1.62 0.0000e+00 25442 1 1 1 2 2 ASP H 8.132 . 8.31 0.58 7.5892e-01 25442 1 1 1 2 2 ASP HA 4.567 . 4.59 0.32 9.4270e-01 25442 1 1 1 2 2 ASP HB2 2.615 . 2.72 0.26 6.8633e-01 25442 1 1 1 2 2 ASP HB3 2.615 . 2.66 0.28 8.7232e-01 25442 1 1 1 2 2 ASP N 421.487 A 120.65 3.86 0.0000e+00 25442 1 1 1 2 3 LYS CA 353.984 A 56.95 2.2 0.0000e+00 25442 1 1 1 2 3 LYS CB 332.988 A 32.79 1.78 0.0000e+00 25442 1 1 1 2 3 LYS CG 324.616 A 24.89 1.13 0.0000e+00 25442 1 1 1 2 3 LYS CE 342.313 A 41.89 0.82 0.0000e+00 25442 1 1 1 2 3 LYS H 7.843 . 8.19 0.6 5.6304e-01 25442 1 1 1 2 3 LYS HA 4.632 . 4.27 0.44 4.1066e-01 25442 1 1 1 2 3 LYS HB2 1.688 . 1.78 0.25 7.1287e-01 25442 1 1 1 2 3 LYS HB3 1.814 . 1.74 0.27 7.8403e-01 25442 1 1 1 2 3 LYS HG2 1.407 . 1.37 0.26 8.8684e-01 25442 1 1 1 2 3 LYS HG3 1.407 . 1.35 0.28 8.3869e-01 25442 1 1 1 2 3 LYS HE2 2.967 . 2.92 0.19 8.0462e-01 25442 1 1 1 2 3 LYS HE3 2.967 . 2.91 0.2 7.7564e-01 25442 1 1 1 2 3 LYS N 421.437 A 121.05 3.77 0.0000e+00 25442 1 1 1 2 4 PRO C 176.386 . 176.75 1.51 8.0951e-01 25442 1 1 1 2 4 PRO CA 363.087 A 63.33 1.52 0.0000e+00 25442 1 1 1 2 4 PRO CB 332.146 A 31.85 1.18 0.0000e+00 25442 1 1 1 2 4 PRO CG 327.402 A 27.17 1.09 0.0000e+00 25442 1 1 1 2 4 PRO CD 350.648 A 50.32 0.99 0.0000e+00 25442 1 1 1 2 4 PRO HA 4.463 . 4.4 0.33 8.4860e-01 25442 1 1 1 2 4 PRO HB2 1.907 . 2.08 0.35 6.2110e-01 25442 1 1 1 2 4 PRO HB3 2.291 . 2 0.36 4.1890e-01 25442 1 1 1 2 4 PRO HG2 2.011 . 1.93 0.31 7.9387e-01 25442 1 1 1 2 4 PRO HG3 2.039 . 1.9 0.33 6.7360e-01 25442 1 1 1 2 4 PRO HD2 3.768 . 3.65 0.35 7.3601e-01 25442 1 1 1 2 4 PRO HD3 3.630 . 3.61 0.39 9.5910e-01 25442 1 1 1 2 5 ALA CA 350.079 A 53.14 1.98 0.0000e+00 25442 1 1 1 2 5 ALA CB 318.868 A 19.01 1.83 0.0000e+00 25442 1 1 1 2 5 ALA H 8.286 . 8.2 0.6 8.8603e-01 25442 1 1 1 2 5 ALA HA 4.684 . 4.26 0.44 3.3523e-01 25442 1 1 1 2 5 ALA HB1 1.234 . 1.35 0.26 6.5549e-01 25442 1 1 1 2 5 ALA HB2 1.234 . 1.35 0.26 6.5549e-01 25442 1 1 1 2 5 ALA HB3 1.234 . 1.35 0.26 6.5549e-01 25442 1 1 1 2 5 ALA N 424.918 A 123.23 3.54 0.0000e+00 25442 1 1 1 2 6 PRO C 176.320 . 176.75 1.51 7.7582e-01 25442 1 1 1 2 6 PRO CA 362.665 A 63.33 1.52 0.0000e+00 25442 1 1 1 2 6 PRO CB 331.831 A 31.85 1.18 0.0000e+00 25442 1 1 1 2 6 PRO CG 327.195 A 27.17 1.09 0.0000e+00 25442 1 1 1 2 6 PRO CD 350.145 A 50.32 0.99 0.0000e+00 25442 1 1 1 2 6 PRO HA 4.331 . 4.4 0.33 8.3438e-01 25442 1 1 1 2 6 PRO HB2 1.737 . 2.08 0.35 3.2709e-01 25442 1 1 1 2 6 PRO HB3 2.085 . 2 0.36 8.1335e-01 25442 1 1 1 2 6 PRO HG2 1.641 . 1.93 0.31 3.5120e-01 25442 1 1 1 2 6 PRO HG3 1.379 . 1.9 0.33 1.1438e-01 25442 1 1 1 2 6 PRO HD2 3.288 . 3.65 0.35 3.0100e-01 25442 1 1 1 2 6 PRO HD3 3.785 . 3.61 0.39 6.5363e-01 25442 1 1 1 2 7 GLU C 176.511 . 176.87 1.95 8.5393e-01 25442 1 1 1 2 7 GLU CA 356.365 A 57.32 2.09 0.0000e+00 25442 1 1 1 2 7 GLU CB 330.834 A 30.01 1.72 0.0000e+00 25442 1 1 1 2 7 GLU CG 336.324 A 36.11 1.19 0.0000e+00 25442 1 1 1 2 7 GLU H 8.361 . 8.33 0.59 9.5810e-01 25442 1 1 1 2 7 GLU HA 4.346 . 4.25 0.41 8.1487e-01 25442 1 1 1 2 7 GLU HB2 1.715 . 2.02 0.21 1.4640e-01 25442 1 1 1 2 7 GLU HB3 1.896 . 1.99 0.23 6.8276e-01 25442 1 1 1 2 7 GLU HG2 2.151 . 2.27 0.21 5.7094e-01 25442 1 1 1 2 7 GLU HG3 2.175 . 2.25 0.22 7.3317e-01 25442 1 1 1 2 7 GLU N 422.043 A 120.67 3.48 0.0000e+00 25442 1 1 1 2 8 ASN C 177.246 . 175.27 1.79 2.6963e-01 25442 1 1 1 2 8 ASN CA 352.277 A 53.54 1.88 0.0000e+00 25442 1 1 1 2 8 ASN CB 342.798 A 38.69 1.69 0.0000e+00 25442 1 1 1 2 8 ASN H 8.739 . 8.34 0.63 5.2652e-01 25442 1 1 1 2 8 ASN HA 5.325 . 4.67 0.36 6.8844e-02 25442 1 1 1 2 8 ASN HB2 2.787 . 2.81 0.31 9.4086e-01 25442 1 1 1 2 8 ASN HB3 2.787 . 2.75 0.33 9.1073e-01 25442 1 1 1 2 8 ASN N 415.308 A 118.93 4.03 0.0000e+00 25442 1 1 1 2 9 ARG C 175.728 . 176.41 2.03 7.3690e-01 25442 1 1 1 2 9 ARG CA 358.124 A 56.77 2.31 0.0000e+00 25442 1 1 1 2 9 ARG CD 342.623 A 43.16 0.88 0.0000e+00 25442 1 1 1 2 9 ARG H 9.857 . 8.24 0.61 8.0297e-03 25442 1 1 1 2 9 ARG HA 3.644 . 4.3 0.46 1.5384e-01 25442 1 1 1 2 9 ARG HB2 0.351 S 1.79 0.27 9.8413e-08 25442 1 1 1 2 9 ARG HB3 0.221 S 1.76 0.28 3.8756e-08 25442 1 1 1 2 9 ARG HG2 -0.080 S 1.57 0.27 9.8940e-10 25442 1 1 1 2 9 ARG HG3 -0.405 S 1.54 0.29 1.9881e-11 25442 1 1 1 2 9 ARG HD2 1.992 S 3.12 0.24 2.6016e-06 25442 1 1 1 2 9 ARG HD3 1.026 S 3.1 0.26 1.5003e-15 25442 1 1 1 2 9 ARG N 419.972 A 120.8 3.68 0.0000e+00 25442 1 1 1 2 10 PHE C 173.948 . 175.42 1.99 4.5948e-01 25442 1 1 1 2 10 PHE CA 356.346 A 58.08 2.57 0.0000e+00 25442 1 1 1 2 10 PHE CB 341.700 A 39.99 2.09 0.0000e+00 25442 1 1 1 2 10 PHE CD1 131.485 . 131.58 1.18 9.3583e-01 25442 1 1 1 2 10 PHE CD2 131.485 . 131.63 1.12 8.9699e-01 25442 1 1 1 2 10 PHE CE1 131.738 . 130.71 1.3 4.2908e-01 25442 1 1 1 2 10 PHE CE2 131.738 . 130.76 1.13 3.8677e-01 25442 1 1 1 2 10 PHE H 7.471 . 8.36 0.72 2.1693e-01 25442 1 1 1 2 10 PHE HA 4.993 . 4.63 0.57 5.2423e-01 25442 1 1 1 2 10 PHE HB2 3.023 . 3 0.37 9.5043e-01 25442 1 1 1 2 10 PHE HB3 3.398 . 2.93 0.4 2.4200e-01 25442 1 1 1 2 10 PHE HD1 7.036 . 7.06 0.31 9.3829e-01 25442 1 1 1 2 10 PHE HD2 7.036 . 7.06 0.31 9.3829e-01 25442 1 1 1 2 10 PHE HE1 7.160 . 7.08 0.31 7.9636e-01 25442 1 1 1 2 10 PHE HE2 7.160 . 7.08 0.32 8.0259e-01 25442 1 1 1 2 10 PHE HZ 7.215 . 7 0.42 6.0872e-01 25442 1 1 1 2 10 PHE N 417.477 A 120.45 4.18 0.0000e+00 25442 1 1 1 2 11 ALA C 176.616 . 177.74 2.13 5.9771e-01 25442 1 1 1 2 11 ALA CA 353.052 A 53.14 1.98 0.0000e+00 25442 1 1 1 2 11 ALA CB 316.774 A 19.01 1.83 0.0000e+00 25442 1 1 1 2 11 ALA H 7.867 . 8.2 0.6 5.7889e-01 25442 1 1 1 2 11 ALA HA 4.233 . 4.26 0.44 9.5107e-01 25442 1 1 1 2 11 ALA HB1 1.488 . 1.35 0.26 5.9558e-01 25442 1 1 1 2 11 ALA HB2 1.488 . 1.35 0.26 5.9558e-01 25442 1 1 1 2 11 ALA HB3 1.488 . 1.35 0.26 5.9558e-01 25442 1 1 1 2 11 ALA N 422.649 A 123.23 3.54 0.0000e+00 25442 1 1 1 2 12 ILE C 177.029 . 175.85 1.92 5.3917e-01 25442 1 1 1 2 12 ILE CA 362.184 A 61.61 2.68 0.0000e+00 25442 1 1 1 2 12 ILE CB 339.785 A 38.63 2.02 0.0000e+00 25442 1 1 1 2 12 ILE CG1 329.288 A 27.71 1.68 0.0000e+00 25442 1 1 1 2 12 ILE CG2 317.526 A 17.53 1.36 0.0000e+00 25442 1 1 1 2 12 ILE CD1 314.600 A 13.43 1.67 0.0000e+00 25442 1 1 1 2 12 ILE H 8.108 . 8.28 0.68 8.0031e-01 25442 1 1 1 2 12 ILE HA 3.977 . 4.18 0.56 7.1698e-01 25442 1 1 1 2 12 ILE HB 1.320 . 1.78 0.29 1.1269e-01 25442 1 1 1 2 12 ILE HG12 1.623 . 1.28 0.4 3.9117e-01 25442 1 1 1 2 12 ILE HG13 0.924 . 1.19 0.41 5.1648e-01 25442 1 1 1 2 12 ILE HG21 0.780 . 0.77 0.27 9.7046e-01 25442 1 1 1 2 12 ILE HG22 0.780 . 0.77 0.27 9.7046e-01 25442 1 1 1 2 12 ILE HG23 0.780 . 0.77 0.27 9.7046e-01 25442 1 1 1 2 12 ILE HD11 0.633 . 0.68 0.29 8.7125e-01 25442 1 1 1 2 12 ILE HD12 0.633 . 0.68 0.29 8.7125e-01 25442 1 1 1 2 12 ILE HD13 0.633 . 0.68 0.29 8.7125e-01 25442 1 1 1 2 12 ILE N 419.567 A 121.46 4.28 0.0000e+00 25442 1 1 1 2 13 MET CB 332.173 A 32.99 2.24 0.0000e+00 25442 1 1 1 2 13 MET CG 332.686 A 32.01 1.24 0.0000e+00 25442 1 1 1 2 13 MET CE 317.645 A 17.07 1.58 0.0000e+00 25442 1 1 1 2 13 MET H 8.452 . 8.26 0.6 7.4897e-01 25442 1 1 1 2 13 MET HB2 2.030 . 2.03 0.34 1.0000e+00 25442 1 1 1 2 13 MET HB3 1.946 . 1.99 0.34 8.9703e-01 25442 1 1 1 2 13 MET HG2 2.611 . 2.42 0.35 5.8526e-01 25442 1 1 1 2 13 MET HG3 2.834 . 2.39 0.38 2.4264e-01 25442 1 1 1 2 13 MET HE1 2.122 . 1.89 0.46 6.1402e-01 25442 1 1 1 2 13 MET HE2 2.122 . 1.89 0.46 6.1402e-01 25442 1 1 1 2 13 MET HE3 2.122 . 1.89 0.46 6.1402e-01 25442 1 1 1 2 13 MET N 428.252 A 120.09 3.57 0.0000e+00 25442 1 1 1 2 14 PRO C 178.222 . 176.75 1.51 3.2964e-01 25442 1 1 1 2 14 PRO CA 362.816 A 63.33 1.52 0.0000e+00 25442 1 1 1 2 14 PRO CB 333.586 A 31.85 1.18 0.0000e+00 25442 1 1 1 2 14 PRO CG 327.324 A 27.17 1.09 0.0000e+00 25442 1 1 1 2 14 PRO HA 4.144 . 4.4 0.33 4.3789e-01 25442 1 1 1 2 14 PRO HB2 2.057 . 2.08 0.35 9.4761e-01 25442 1 1 1 2 14 PRO HB3 1.906 . 2 0.36 7.9401e-01 25442 1 1 1 2 14 PRO HG2 1.937 . 1.93 0.31 9.8198e-01 25442 1 1 1 2 14 PRO HG3 1.758 . 1.9 0.33 6.6697e-01 25442 1 1 1 2 14 PRO HD2 3.769 . 3.65 0.35 7.3386e-01 25442 1 1 1 2 14 PRO HD3 3.602 . 3.61 0.39 9.8363e-01 25442 1 1 1 2 15 GLY C 176.107 . 173.87 1.88 2.3409e-01 25442 1 1 1 2 15 GLY H 8.948 . 8.33 0.65 3.4172e-01 25442 1 1 1 2 15 GLY HA2 4.105 . 3.97 0.37 7.1521e-01 25442 1 1 1 2 15 GLY HA3 4.146 . 3.9 0.37 5.0614e-01 25442 1 1 1 2 15 GLY N 409.109 A 109.67 3.87 0.0000e+00 25442 1 1 1 2 16 SER C 176.058 . 174.62 1.72 4.0313e-01 25442 1 1 1 2 16 SER CA 361.278 A 58.72 2.07 0.0000e+00 25442 1 1 1 2 16 SER CB 363.618 A 63.8 1.48 0.0000e+00 25442 1 1 1 2 16 SER H 8.686 . 8.28 0.59 4.9137e-01 25442 1 1 1 2 16 SER HA 4.266 . 4.48 0.4 5.9265e-01 25442 1 1 1 2 16 SER HB2 4.017 . 3.88 0.25 5.8369e-01 25442 1 1 1 2 16 SER HB3 4.017 . 3.85 0.27 5.3623e-01 25442 1 1 1 2 16 SER N 416.964 A 116.28 3.52 0.0000e+00 25442 1 1 1 2 17 ARG C 176.651 . 176.41 2.03 9.0550e-01 25442 1 1 1 2 17 ARG CA 355.450 A 56.77 2.31 0.0000e+00 25442 1 1 1 2 17 ARG CB 329.120 A 30.7 1.83 0.0000e+00 25442 1 1 1 2 17 ARG CG 327.430 A 27.21 1.2 0.0000e+00 25442 1 1 1 2 17 ARG CD 342.642 A 43.16 0.88 0.0000e+00 25442 1 1 1 2 17 ARG H 8.933 . 8.24 0.61 2.5593e-01 25442 1 1 1 2 17 ARG HA 4.402 . 4.3 0.46 8.2452e-01 25442 1 1 1 2 17 ARG HB2 1.999 . 1.79 0.27 4.3889e-01 25442 1 1 1 2 17 ARG HB3 1.763 . 1.76 0.28 9.9145e-01 25442 1 1 1 2 17 ARG HG2 1.711 . 1.57 0.27 6.0152e-01 25442 1 1 1 2 17 ARG HG3 1.749 . 1.54 0.29 4.7110e-01 25442 1 1 1 2 17 ARG HD2 3.165 . 3.12 0.24 8.5127e-01 25442 1 1 1 2 17 ARG HD3 3.214 . 3.1 0.26 6.6105e-01 25442 1 1 1 2 17 ARG N 418.302 A 120.8 3.68 0.0000e+00 25442 1 1 1 2 18 TRP C 175.985 . 176.12 2.01 9.4645e-01 25442 1 1 1 2 18 TRP CA 357.804 A 57.66 2.58 0.0000e+00 25442 1 1 1 2 18 TRP CB 328.163 A 30.01 2.01 0.0000e+00 25442 1 1 1 2 18 TRP CD1 127.054 . 126.51 1.83 7.6626e-01 25442 1 1 1 2 18 TRP CE3 121.036 . 120.43 1.79 7.3495e-01 25442 1 1 1 2 18 TRP CZ2 114.109 . 114.26 1.12 8.9275e-01 25442 1 1 1 2 18 TRP CZ3 123.195 . 121.35 1.53 2.2786e-01 25442 1 1 1 2 18 TRP CH2 125.550 . 123.86 1.42 2.3399e-01 25442 1 1 1 2 18 TRP H 7.611 . 8.29 0.79 3.9007e-01 25442 1 1 1 2 18 TRP HA 5.289 . 4.68 0.53 2.5053e-01 25442 1 1 1 2 18 TRP HB2 3.407 . 3.19 0.35 5.3526e-01 25442 1 1 1 2 18 TRP HB3 2.801 . 3.12 0.36 3.7556e-01 25442 1 1 1 2 18 TRP HD1 8.000 . 7.14 0.36 1.6899e-02 25442 1 1 1 2 18 TRP HE1 10.341 . 10.08 0.66 6.9251e-01 25442 1 1 1 2 18 TRP HE3 7.496 . 7.31 0.41 6.5007e-01 25442 1 1 1 2 18 TRP HZ2 6.721 . 7.28 0.33 9.0277e-02 25442 1 1 1 2 18 TRP HZ3 7.120 . 6.86 0.4 5.1569e-01 25442 1 1 1 2 18 TRP HH2 7.051 . 6.98 0.39 8.5554e-01 25442 1 1 1 2 18 TRP N 419.286 A 121.68 4.18 0.0000e+00 25442 1 1 1 2 18 TRP NE1 435.960 A 129.32 2.11 0.0000e+00 25442 1 1 1 2 19 ASP CA 353.538 A 54.69 2.03 0.0000e+00 25442 1 1 1 2 19 ASP CB 340.189 A 40.88 1.62 0.0000e+00 25442 1 1 1 2 19 ASP H 7.560 . 8.31 0.58 1.9598e-01 25442 1 1 1 2 19 ASP HA 4.281 . 4.59 0.32 3.3423e-01 25442 1 1 1 2 19 ASP HB2 2.883 . 2.72 0.26 5.3071e-01 25442 1 1 1 2 19 ASP HB3 2.559 . 2.66 0.28 7.1831e-01 25442 1 1 1 2 19 ASP N 428.093 A 120.65 3.86 0.0000e+00 25442 1 1 1 2 20 GLY CA 344.168 A 45.35 1.34 0.0000e+00 25442 1 1 1 2 20 GLY H 4.577 S 8.33 0.65 7.7482e-09 25442 1 1 1 2 20 GLY HA2 0.596 A 3.97 0.37 7.5877e-20 25442 1 1 1 2 20 GLY HA3 3.148 . 3.9 0.37 4.2110e-02 25442 1 1 1 2 21 VAL C 174.900 . 175.62 1.9 7.0473e-01 25442 1 1 1 2 21 VAL CA 362.057 A 62.49 2.86 0.0000e+00 25442 1 1 1 2 21 VAL CB 331.747 A 32.73 1.79 0.0000e+00 25442 1 1 1 2 21 VAL CG1 321.185 A 21.49 1.36 0.0000e+00 25442 1 1 1 2 21 VAL CG2 320.420 A 21.26 1.56 0.0000e+00 25442 1 1 1 2 21 VAL H 6.833 . 8.29 0.67 2.9658e-02 25442 1 1 1 2 21 VAL HA 3.849 . 4.19 0.58 5.5658e-01 25442 1 1 1 2 21 VAL HB 2.139 . 1.98 0.32 6.1928e-01 25442 1 1 1 2 21 VAL HG11 0.632 . 0.83 0.26 4.4634e-01 25442 1 1 1 2 21 VAL HG12 0.632 . 0.83 0.26 4.4634e-01 25442 1 1 1 2 21 VAL HG13 0.632 . 0.83 0.26 4.4634e-01 25442 1 1 1 2 21 VAL HG21 0.837 . 0.8 0.28 8.9487e-01 25442 1 1 1 2 21 VAL HG22 0.837 . 0.8 0.28 8.9487e-01 25442 1 1 1 2 21 VAL HG23 0.837 . 0.8 0.28 8.9487e-01 25442 1 1 1 2 21 VAL N 422.053 A 121.14 4.54 0.0000e+00 25442 1 1 1 2 22 HIS CA 355.084 A 56.52 2.31 0.0000e+00 25442 1 1 1 2 22 HIS CB 329.046 A 30.24 2.07 0.0000e+00 25442 1 1 1 2 22 HIS CD2 121.252 . 120.49 3.42 8.2369e-01 25442 1 1 1 2 22 HIS CE1 137.638 . 137.71 2.12 9.7291e-01 25442 1 1 1 2 22 HIS H 8.725 . 8.24 0.68 4.7570e-01 25442 1 1 1 2 22 HIS HA 5.351 . 4.61 0.43 8.4842e-02 25442 1 1 1 2 22 HIS HB2 3.349 . 3.1 0.36 4.8915e-01 25442 1 1 1 2 22 HIS HB3 3.230 . 3.04 0.38 6.1707e-01 25442 1 1 1 2 22 HIS HD2 7.345 . 7 0.43 4.2236e-01 25442 1 1 1 2 22 HIS HE1 8.691 . 7.95 0.48 1.2265e-01 25442 1 1 1 2 22 HIS N 427.146 A 119.69 4 0.0000e+00 25442 1 1 1 2 23 ARG C 172.956 . 176.41 2.03 8.8853e-02 25442 1 1 1 2 23 ARG CA 354.964 A 56.77 2.31 0.0000e+00 25442 1 1 1 2 23 ARG CG 328.290 A 27.21 1.2 0.0000e+00 25442 1 1 1 2 23 ARG H 10.703 S 8.24 0.61 5.3977e-05 25442 1 1 1 2 23 ARG HA 4.028 . 4.3 0.46 5.5432e-01 25442 1 1 1 2 23 ARG HB2 1.571 . 1.79 0.27 4.1730e-01 25442 1 1 1 2 23 ARG HB3 0.013 S 1.76 0.28 4.3957e-10 25442 1 1 1 2 23 ARG HG2 1.225 . 1.57 0.27 2.0133e-01 25442 1 1 1 2 23 ARG HG3 1.848 . 1.54 0.29 2.8820e-01 25442 1 1 1 2 23 ARG N 433.808 A 120.8 3.68 0.0000e+00 25442 1 1 1 2 24 SER C 173.472 . 174.62 1.72 5.0449e-01 25442 1 1 1 2 24 SER CA 356.122 A 58.72 2.07 0.0000e+00 25442 1 1 1 2 24 SER CB 365.087 A 63.8 1.48 0.0000e+00 25442 1 1 1 2 24 SER H 7.738 . 8.28 0.59 3.5828e-01 25442 1 1 1 2 24 SER HA 4.384 . 4.48 0.4 8.1033e-01 25442 1 1 1 2 24 SER HB2 4.051 . 3.88 0.25 4.9398e-01 25442 1 1 1 2 24 SER HB3 3.165 . 3.85 0.27 1.1180e-02 25442 1 1 1 2 24 SER N 415.692 A 116.28 3.52 0.0000e+00 25442 1 1 1 2 25 ASN C 176.493 . 175.27 1.79 4.9446e-01 25442 1 1 1 2 25 ASN CA 353.834 A 53.54 1.88 0.0000e+00 25442 1 1 1 2 25 ASN CB 338.383 A 38.69 1.69 0.0000e+00 25442 1 1 1 2 25 ASN H 9.462 . 8.34 0.63 7.4920e-02 25442 1 1 1 2 25 ASN HA 4.860 . 4.67 0.36 5.9765e-01 25442 1 1 1 2 25 ASN HB2 3.521 . 2.81 0.31 2.1816e-02 25442 1 1 1 2 25 ASN HB3 2.605 . 2.75 0.33 6.6038e-01 25442 1 1 1 2 25 ASN N 426.314 A 118.93 4.03 0.0000e+00 25442 1 1 1 2 26 GLY C 176.069 . 173.87 1.88 2.4213e-01 25442 1 1 1 2 26 GLY CA 344.994 A 45.35 1.34 0.0000e+00 25442 1 1 1 2 26 GLY H 9.424 . 8.33 0.65 9.2360e-02 25442 1 1 1 2 26 GLY HA2 4.621 . 3.97 0.37 7.8500e-02 25442 1 1 1 2 26 GLY HA3 3.894 . 3.9 0.37 9.8706e-01 25442 1 1 1 2 26 GLY N 408.559 A 109.67 3.87 0.0000e+00 25442 1 1 1 2 27 PHE C 178.329 . 175.42 1.99 1.4379e-01 25442 1 1 1 2 27 PHE CA 363.618 A 58.08 2.57 0.0000e+00 25442 1 1 1 2 27 PHE CB 339.826 A 39.99 2.09 0.0000e+00 25442 1 1 1 2 27 PHE CD1 132.589 . 131.58 1.18 3.9250e-01 25442 1 1 1 2 27 PHE CD2 132.589 . 131.63 1.12 3.9186e-01 25442 1 1 1 2 27 PHE H 8.755 . 8.36 0.72 5.8327e-01 25442 1 1 1 2 27 PHE HA 3.826 . 4.63 0.57 1.5838e-01 25442 1 1 1 2 27 PHE HB2 3.580 . 3 0.37 1.1698e-01 25442 1 1 1 2 27 PHE HB3 2.687 . 2.93 0.4 5.4352e-01 25442 1 1 1 2 27 PHE HD1 7.186 . 7.06 0.31 6.8441e-01 25442 1 1 1 2 27 PHE HD2 7.186 . 7.06 0.31 6.8441e-01 25442 1 1 1 2 27 PHE N 422.843 A 120.45 4.18 0.0000e+00 25442 1 1 1 2 28 GLU C 179.236 . 176.87 1.95 2.2500e-01 25442 1 1 1 2 28 GLU CA 360.826 A 57.32 2.09 0.0000e+00 25442 1 1 1 2 28 GLU CB 329.690 A 30.01 1.72 0.0000e+00 25442 1 1 1 2 28 GLU H 8.652 . 8.33 0.59 5.8523e-01 25442 1 1 1 2 28 GLU HA 4.016 . 4.25 0.41 5.6818e-01 25442 1 1 1 2 28 GLU HB2 2.762 S 2.02 0.21 4.1035e-04 25442 1 1 1 2 28 GLU HB3 2.226 . 1.99 0.23 3.0485e-01 25442 1 1 1 2 28 GLU N 421.565 A 120.67 3.48 0.0000e+00 25442 1 1 1 2 29 GLU C 180.118 . 176.87 1.95 9.5785e-02 25442 1 1 1 2 29 GLU CA 359.963 A 57.32 2.09 0.0000e+00 25442 1 1 1 2 29 GLU CB 329.899 A 30.01 1.72 0.0000e+00 25442 1 1 1 2 29 GLU CG 337.230 A 36.11 1.19 0.0000e+00 25442 1 1 1 2 29 GLU H 8.426 . 8.33 0.59 8.7075e-01 25442 1 1 1 2 29 GLU HA 4.260 . 4.25 0.41 9.8054e-01 25442 1 1 1 2 29 GLU HB2 2.197 . 2.02 0.21 3.9931e-01 25442 1 1 1 2 29 GLU HB3 2.152 . 1.99 0.23 4.8122e-01 25442 1 1 1 2 29 GLU HG2 2.424 . 2.27 0.21 4.6336e-01 25442 1 1 1 2 29 GLU HG3 2.472 . 2.25 0.22 3.1293e-01 25442 1 1 1 2 29 GLU N 416.359 A 120.67 3.48 0.0000e+00 25442 1 1 1 2 30 LYS C 178.497 . 176.64 2 3.5315e-01 25442 1 1 1 2 30 LYS CA 359.222 A 56.95 2.2 0.0000e+00 25442 1 1 1 2 30 LYS CB 332.041 A 32.79 1.78 0.0000e+00 25442 1 1 1 2 30 LYS CG 325.487 A 24.89 1.13 0.0000e+00 25442 1 1 1 2 30 LYS CD 329.284 A 28.96 1.08 0.0000e+00 25442 1 1 1 2 30 LYS CE 342.334 A 41.89 0.82 0.0000e+00 25442 1 1 1 2 30 LYS H 7.782 . 8.19 0.6 4.9650e-01 25442 1 1 1 2 30 LYS HA 4.045 . 4.27 0.44 6.0910e-01 25442 1 1 1 2 30 LYS HB2 1.766 . 1.78 0.25 9.5534e-01 25442 1 1 1 2 30 LYS HB3 1.676 . 1.74 0.27 8.1263e-01 25442 1 1 1 2 30 LYS HG2 1.307 . 1.37 0.26 8.0854e-01 25442 1 1 1 2 30 LYS HG3 1.502 . 1.35 0.28 5.8723e-01 25442 1 1 1 2 30 LYS HD2 1.556 . 1.61 0.22 8.0610e-01 25442 1 1 1 2 30 LYS HD3 1.607 . 1.6 0.22 9.7462e-01 25442 1 1 1 2 30 LYS HE2 2.915 . 2.92 0.19 9.7901e-01 25442 1 1 1 2 30 LYS HE3 2.915 . 2.91 0.2 9.8006e-01 25442 1 1 1 2 30 LYS N 420.458 A 121.05 3.77 0.0000e+00 25442 1 1 1 2 31 TRP C 179.408 . 176.12 2.01 1.0188e-01 25442 1 1 1 2 31 TRP CA 362.099 A 57.66 2.58 0.0000e+00 25442 1 1 1 2 31 TRP CB 328.795 A 30.01 2.01 0.0000e+00 25442 1 1 1 2 31 TRP CD1 126.342 . 126.51 1.83 9.2685e-01 25442 1 1 1 2 31 TRP CE3 120.704 . 120.43 1.79 8.7834e-01 25442 1 1 1 2 31 TRP CZ2 114.225 . 114.26 1.12 9.7507e-01 25442 1 1 1 2 31 TRP CZ3 122.082 . 121.35 1.53 6.3234e-01 25442 1 1 1 2 31 TRP CH2 124.464 . 123.86 1.42 6.7058e-01 25442 1 1 1 2 31 TRP H 8.516 . 8.29 0.79 7.7482e-01 25442 1 1 1 2 31 TRP HA 3.749 . 4.68 0.53 7.8985e-02 25442 1 1 1 2 31 TRP HB2 3.437 . 3.19 0.35 4.8037e-01 25442 1 1 1 2 31 TRP HB3 2.755 . 3.12 0.36 3.1064e-01 25442 1 1 1 2 31 TRP HD1 6.776 . 7.14 0.36 3.1196e-01 25442 1 1 1 2 31 TRP HE1 9.903 . 10.08 0.66 7.8856e-01 25442 1 1 1 2 31 TRP HE3 6.622 . 7.31 0.41 9.3338e-02 25442 1 1 1 2 31 TRP HZ2 7.271 . 7.28 0.33 9.7824e-01 25442 1 1 1 2 31 TRP HZ3 6.639 . 6.86 0.4 5.8061e-01 25442 1 1 1 2 31 TRP HH2 7.039 . 6.98 0.39 8.7975e-01 25442 1 1 1 2 31 TRP N 423.160 A 121.68 4.18 0.0000e+00 25442 1 1 1 2 31 TRP NE1 428.542 A 129.32 2.11 0.0000e+00 25442 1 1 1 2 32 PHE C 178.327 . 175.42 1.99 1.4407e-01 25442 1 1 1 2 32 PHE CA 362.090 A 58.08 2.57 0.0000e+00 25442 1 1 1 2 32 PHE CB 339.305 A 39.99 2.09 0.0000e+00 25442 1 1 1 2 32 PHE CD1 132.403 . 131.58 1.18 4.8552e-01 25442 1 1 1 2 32 PHE CD2 132.403 . 131.63 1.12 4.9008e-01 25442 1 1 1 2 32 PHE CE1 131.264 . 130.71 1.3 6.7000e-01 25442 1 1 1 2 32 PHE CE2 131.264 . 130.76 1.13 6.5558e-01 25442 1 1 1 2 32 PHE CZ 128.948 . 129.21 1.43 8.5463e-01 25442 1 1 1 2 32 PHE H 8.493 . 8.36 0.72 8.5345e-01 25442 1 1 1 2 32 PHE HA 4.119 . 4.63 0.57 3.6999e-01 25442 1 1 1 2 32 PHE HB2 3.239 . 3 0.37 5.1831e-01 25442 1 1 1 2 32 PHE HB3 3.087 . 2.93 0.4 6.9469e-01 25442 1 1 1 2 32 PHE HD1 7.557 . 7.06 0.31 1.0888e-01 25442 1 1 1 2 32 PHE HD2 7.557 . 7.06 0.31 1.0888e-01 25442 1 1 1 2 32 PHE HE1 7.316 . 7.08 0.31 4.4648e-01 25442 1 1 1 2 32 PHE HE2 7.316 . 7.08 0.32 4.6082e-01 25442 1 1 1 2 32 PHE HZ 6.871 . 7 0.42 7.5873e-01 25442 1 1 1 2 32 PHE N 417.427 A 120.45 4.18 0.0000e+00 25442 1 1 1 2 33 ALA C 179.696 . 177.74 2.13 3.5846e-01 25442 1 1 1 2 33 ALA CA 354.698 A 53.14 1.98 0.0000e+00 25442 1 1 1 2 33 ALA CB 318.310 A 19.01 1.83 0.0000e+00 25442 1 1 1 2 33 ALA H 7.870 . 8.2 0.6 5.8232e-01 25442 1 1 1 2 33 ALA HA 4.205 . 4.26 0.44 9.0052e-01 25442 1 1 1 2 33 ALA HB1 1.516 . 1.35 0.26 5.2317e-01 25442 1 1 1 2 33 ALA HB2 1.516 . 1.35 0.26 5.2317e-01 25442 1 1 1 2 33 ALA HB3 1.516 . 1.35 0.26 5.2317e-01 25442 1 1 1 2 33 ALA N 421.894 A 123.23 3.54 0.0000e+00 25442 1 1 1 2 34 LYS C 178.022 . 176.64 2 4.8957e-01 25442 1 1 1 2 34 LYS CA 357.508 A 56.95 2.2 0.0000e+00 25442 1 1 1 2 34 LYS CB 331.926 A 32.79 1.78 0.0000e+00 25442 1 1 1 2 34 LYS CG 324.563 A 24.89 1.13 0.0000e+00 25442 1 1 1 2 34 LYS CD 328.700 A 28.96 1.08 0.0000e+00 25442 1 1 1 2 34 LYS CE 342.085 A 41.89 0.82 0.0000e+00 25442 1 1 1 2 34 LYS H 7.705 . 8.19 0.6 4.1890e-01 25442 1 1 1 2 34 LYS HA 4.094 . 4.27 0.44 6.8916e-01 25442 1 1 1 2 34 LYS HB2 1.687 . 1.78 0.25 7.0989e-01 25442 1 1 1 2 34 LYS HB3 1.687 . 1.74 0.27 8.4438e-01 25442 1 1 1 2 34 LYS HG2 1.341 . 1.37 0.26 9.1119e-01 25442 1 1 1 2 34 LYS HG3 1.341 . 1.35 0.28 9.7436e-01 25442 1 1 1 2 34 LYS HD2 1.526 . 1.61 0.22 7.0260e-01 25442 1 1 1 2 34 LYS HD3 1.526 . 1.6 0.22 7.3660e-01 25442 1 1 1 2 34 LYS HE2 2.826 . 2.92 0.19 6.2079e-01 25442 1 1 1 2 34 LYS HE3 2.826 . 2.91 0.2 6.7449e-01 25442 1 1 1 2 34 LYS N 417.951 A 121.05 3.77 0.0000e+00 25442 1 1 1 2 35 GLN C 176.868 . 176.31 1.95 7.7476e-01 25442 1 1 1 2 35 GLN CA 356.830 A 56.57 2.14 0.0000e+00 25442 1 1 1 2 35 GLN CB 328.286 A 29.19 1.82 0.0000e+00 25442 1 1 1 2 35 GLN CG 333.032 A 33.76 1.11 0.0000e+00 25442 1 1 1 2 35 GLN H 7.587 . 8.22 0.59 2.8332e-01 25442 1 1 1 2 35 GLN HA 3.882 . 4.27 0.44 3.7788e-01 25442 1 1 1 2 35 GLN HB2 1.689 . 2.05 0.25 1.4874e-01 25442 1 1 1 2 35 GLN HB3 1.934 . 2.02 0.28 7.5873e-01 25442 1 1 1 2 35 GLN HG2 1.760 . 2.32 0.27 3.8072e-02 25442 1 1 1 2 35 GLN HG3 1.874 . 2.29 0.29 1.5143e-01 25442 1 1 1 2 35 GLN HE21 6.421 . 7.24 0.45 6.8759e-02 25442 1 1 1 2 35 GLN HE22 6.623 . 7.02 0.44 3.6691e-01 25442 1 1 1 2 35 GLN N 418.059 A 119.89 3.6 0.0000e+00 25442 1 1 1 2 35 GLN NE2 412.160 A 111.87 1.72 0.0000e+00 25442 1 1 1 2 36 ASN C 175.548 . 175.27 1.79 8.7658e-01 25442 1 1 1 2 36 ASN CA 354.022 A 53.54 1.88 0.0000e+00 25442 1 1 1 2 36 ASN CB 339.178 A 38.69 1.69 0.0000e+00 25442 1 1 1 2 36 ASN H 7.889 . 8.34 0.63 4.7407e-01 25442 1 1 1 2 36 ASN HA 4.644 . 4.67 0.36 9.4243e-01 25442 1 1 1 2 36 ASN HB2 2.850 . 2.81 0.31 8.9733e-01 25442 1 1 1 2 36 ASN HB3 2.734 . 2.75 0.33 9.6133e-01 25442 1 1 1 2 36 ASN HD21 6.873 . 7.35 0.48 3.2034e-01 25442 1 1 1 2 36 ASN HD22 7.534 . 7.14 0.49 4.2135e-01 25442 1 1 1 2 36 ASN N 416.922 A 118.93 4.03 0.0000e+00 25442 1 1 1 2 36 ASN ND2 412.795 A 112.75 2.23 0.0000e+00 25442 1 1 1 2 37 GLU C 176.821 . 176.87 1.95 9.7995e-01 25442 1 1 1 2 37 GLU CA 357.358 A 57.32 2.09 0.0000e+00 25442 1 1 1 2 37 GLU CB 330.222 A 30.01 1.72 0.0000e+00 25442 1 1 1 2 37 GLU CG 336.386 A 36.11 1.19 0.0000e+00 25442 1 1 1 2 37 GLU H 7.808 . 8.33 0.59 3.7629e-01 25442 1 1 1 2 37 GLU HA 4.233 . 4.25 0.41 9.6693e-01 25442 1 1 1 2 37 GLU HB2 2.071 . 2.02 0.21 8.0812e-01 25442 1 1 1 2 37 GLU HB3 2.014 . 1.99 0.23 9.1689e-01 25442 1 1 1 2 37 GLU HG2 2.313 . 2.27 0.21 8.3776e-01 25442 1 1 1 2 37 GLU HG3 2.225 . 2.25 0.22 9.0953e-01 25442 1 1 1 2 37 GLU N 420.249 A 120.67 3.48 0.0000e+00 25442 1 1 1 2 38 ILE C 176.288 . 175.85 1.92 8.1955e-01 25442 1 1 1 2 38 ILE CA 361.770 A 61.61 2.68 0.0000e+00 25442 1 1 1 2 38 ILE CB 338.695 A 38.63 2.02 0.0000e+00 25442 1 1 1 2 38 ILE CG1 327.467 A 27.71 1.68 0.0000e+00 25442 1 1 1 2 38 ILE CG2 317.615 A 17.53 1.36 0.0000e+00 25442 1 1 1 2 38 ILE CD1 313.121 A 13.43 1.67 0.0000e+00 25442 1 1 1 2 38 ILE H 7.882 . 8.28 0.68 5.5835e-01 25442 1 1 1 2 38 ILE HA 4.132 . 4.18 0.56 9.3169e-01 25442 1 1 1 2 38 ILE HB 1.882 . 1.78 0.29 7.2504e-01 25442 1 1 1 2 38 ILE HG12 1.469 . 1.28 0.4 6.3657e-01 25442 1 1 1 2 38 ILE HG13 1.184 . 1.19 0.41 9.8832e-01 25442 1 1 1 2 38 ILE HG21 0.901 . 0.77 0.27 6.2754e-01 25442 1 1 1 2 38 ILE HG22 0.901 . 0.77 0.27 6.2754e-01 25442 1 1 1 2 38 ILE HG23 0.901 . 0.77 0.27 6.2754e-01 25442 1 1 1 2 38 ILE HD11 0.844 . 0.68 0.29 5.7172e-01 25442 1 1 1 2 38 ILE HD12 0.844 . 0.68 0.29 5.7172e-01 25442 1 1 1 2 38 ILE HD13 0.844 . 0.68 0.29 5.7172e-01 25442 1 1 1 2 38 ILE N 419.947 A 121.46 4.28 0.0000e+00 25442 1 1 1 2 39 ASN C 174.943 . 175.27 1.79 8.5505e-01 25442 1 1 1 2 39 ASN CA 353.480 A 53.54 1.88 0.0000e+00 25442 1 1 1 2 39 ASN CB 339.588 A 38.69 1.69 0.0000e+00 25442 1 1 1 2 39 ASN H 8.290 . 8.34 0.63 9.3674e-01 25442 1 1 1 2 39 ASN HA 4.761 . 4.67 0.36 8.0044e-01 25442 1 1 1 2 39 ASN HB2 2.845 . 2.81 0.31 9.1011e-01 25442 1 1 1 2 39 ASN HB3 2.744 . 2.75 0.33 9.8549e-01 25442 1 1 1 2 39 ASN N 421.974 A 118.93 4.03 0.0000e+00 25442 1 1 1 2 40 GLU C 175.367 . 176.87 1.95 4.4084e-01 25442 1 1 1 2 40 GLU CA 356.784 A 57.32 2.09 0.0000e+00 25442 1 1 1 2 40 GLU CB 330.166 A 30.01 1.72 0.0000e+00 25442 1 1 1 2 40 GLU H 8.177 . 8.33 0.59 7.9539e-01 25442 1 1 1 2 40 GLU HA 4.314 . 4.25 0.41 8.7596e-01 25442 1 1 1 2 40 GLU HB2 2.098 . 2.02 0.21 7.1032e-01 25442 1 1 1 2 40 GLU HB3 1.953 . 1.99 0.23 8.7220e-01 25442 1 1 1 2 40 GLU HG2 2.257 . 2.27 0.21 9.5064e-01 25442 1 1 1 2 40 GLU HG3 2.257 . 2.25 0.22 9.7462e-01 25442 1 1 1 2 40 GLU N 421.836 A 120.67 3.48 0.0000e+00 25442 1 1 1 2 41 LYS CA 356.877 A 56.95 2.2 0.0000e+00 25442 1 1 1 2 41 LYS H 7.866 . 8.19 0.6 5.8920e-01 25442 1 1 1 2 41 LYS HA 4.321 . 4.27 0.44 9.0772e-01 25442 1 1 1 2 41 LYS N 427.245 A 121.05 3.77 0.0000e+00 25442 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 33 GLU VAL 0.21 25442 1 1 1 1 33 GLU LYS 0.17 25442 1 1 1 1 33 GLU GLN 0.16 25442 1 1 1 1 33 GLU MET 0.13 25442 1 1 1 1 33 GLU GLU 0.11 25442 1 1 1 1 33 GLU ILE 0.04 25442 1 1 1 1 33 GLU TRP 0.03 25442 1 1 1 1 33 GLU TYR 0.03 25442 1 1 1 1 33 GLU ARG 0.03 25442 1 1 1 1 33 GLU HIS 0.02 25442 1 1 1 1 33 GLU PHE 0.01 25442 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25442 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 25442 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25442 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25442 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25442 _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_