################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27740 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27740 1 2 '3D HNCO' . . . 27740 1 3 '3D HNCACB' . . . 27740 1 4 '3D CBCA(CO)NH' . . . 27740 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $Analysis . . 27740 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LYS C C 13 175.991 0.000 . 1 . . . . . 77 LYS C . 27740 1 2 . 1 . 1 2 2 LYS CA C 13 56.582 0.027 . 1 . . . . . 77 LYS CA . 27740 1 3 . 1 . 1 2 2 LYS CB C 13 33.298 0.023 . 1 . . . . . 77 LYS CB . 27740 1 4 . 1 . 1 3 3 ASP C C 13 176.420 0.000 . 1 . . . . . 78 ASP C . 27740 1 5 . 1 . 1 3 3 ASP CA C 13 54.826 0.029 . 1 . . . . . 78 ASP CA . 27740 1 6 . 1 . 1 3 3 ASP CB C 13 41.326 0.000 . 1 . . . . . 78 ASP CB . 27740 1 7 . 1 . 1 3 3 ASP H H 1 8.595 0.001 . 1 . . . . . 78 ASP H . 27740 1 8 . 1 . 1 3 3 ASP N N 15 122.308 0.009 . 1 . . . . . 78 ASP N . 27740 1 9 . 1 . 1 4 4 THR C C 13 174.590 0.000 . 1 . . . . . 79 THR C . 27740 1 10 . 1 . 1 4 4 THR CA C 13 62.091 0.006 . 1 . . . . . 79 THR CA . 27740 1 11 . 1 . 1 4 4 THR CB C 13 69.694 0.027 . 1 . . . . . 79 THR CB . 27740 1 12 . 1 . 1 4 4 THR H H 1 8.086 0.001 . 1 . . . . . 79 THR H . 27740 1 13 . 1 . 1 4 4 THR N N 15 113.335 0.010 . 1 . . . . . 79 THR N . 27740 1 14 . 1 . 1 5 5 ASP C C 13 176.723 0.000 . 1 . . . . . 80 ASP C . 27740 1 15 . 1 . 1 5 5 ASP CA C 13 54.908 0.000 . 1 . . . . . 80 ASP CA . 27740 1 16 . 1 . 1 5 5 ASP CB C 13 41.312 0.013 . 1 . . . . . 80 ASP CB . 27740 1 17 . 1 . 1 5 5 ASP H H 1 8.355 0.001 . 1 . . . . . 80 ASP H . 27740 1 18 . 1 . 1 5 5 ASP N N 15 122.859 0.008 . 1 . . . . . 80 ASP N . 27740 1 19 . 1 . 1 6 6 SER C C 13 175.391 0.000 . 1 . . . . . 81 SER C . 27740 1 20 . 1 . 1 6 6 SER CA C 13 59.161 0.034 . 1 . . . . . 81 SER CA . 27740 1 21 . 1 . 1 6 6 SER CB C 13 63.797 0.000 . 1 . . . . . 81 SER CB . 27740 1 22 . 1 . 1 6 6 SER H H 1 8.418 0.002 . 1 . . . . . 81 SER H . 27740 1 23 . 1 . 1 6 6 SER N N 15 116.740 0.014 . 1 . . . . . 81 SER N . 27740 1 24 . 1 . 1 7 7 GLU C C 13 177.873 0.000 . 1 . . . . . 82 GLU C . 27740 1 25 . 1 . 1 7 7 GLU CA C 13 58.864 0.056 . 1 . . . . . 82 GLU CA . 27740 1 26 . 1 . 1 7 7 GLU CB C 13 29.648 0.027 . 1 . . . . . 82 GLU CB . 27740 1 27 . 1 . 1 7 7 GLU H H 1 8.507 0.003 . 1 . . . . . 82 GLU H . 27740 1 28 . 1 . 1 7 7 GLU N N 15 122.742 0.018 . 1 . . . . . 82 GLU N . 27740 1 29 . 1 . 1 8 8 GLU C C 13 178.576 0.000 . 1 . . . . . 83 GLU C . 27740 1 30 . 1 . 1 8 8 GLU CA C 13 58.897 0.000 . 1 . . . . . 83 GLU CA . 27740 1 31 . 1 . 1 8 8 GLU CB C 13 29.407 0.132 . 1 . . . . . 83 GLU CB . 27740 1 32 . 1 . 1 8 8 GLU H H 1 8.332 0.002 . 1 . . . . . 83 GLU H . 27740 1 33 . 1 . 1 8 8 GLU N N 15 119.426 0.006 . 1 . . . . . 83 GLU N . 27740 1 34 . 1 . 1 9 9 GLU C C 13 178.601 0.000 . 1 . . . . . 84 GLU C . 27740 1 35 . 1 . 1 9 9 GLU CA C 13 62.649 0.000 . 1 . . . . . 84 GLU CA . 27740 1 36 . 1 . 1 9 9 GLU CB C 13 29.872 0.000 . 1 . . . . . 84 GLU CB . 27740 1 37 . 1 . 1 9 9 GLU H H 1 8.069 0.003 . 1 . . . . . 84 GLU H . 27740 1 38 . 1 . 1 9 9 GLU N N 15 119.009 0.013 . 1 . . . . . 84 GLU N . 27740 1 39 . 1 . 1 10 10 ILE C C 13 177.920 0.000 . 1 . . . . . 85 ILE C . 27740 1 40 . 1 . 1 10 10 ILE CA C 13 59.391 0.000 . 1 . . . . . 85 ILE CA . 27740 1 41 . 1 . 1 10 10 ILE CB C 13 37.314 0.067 . 1 . . . . . 85 ILE CB . 27740 1 42 . 1 . 1 10 10 ILE H H 1 7.879 0.004 . 1 . . . . . 85 ILE H . 27740 1 43 . 1 . 1 10 10 ILE N N 15 120.465 0.036 . 1 . . . . . 85 ILE N . 27740 1 44 . 1 . 1 11 11 ARG C C 13 179.223 0.000 . 1 . . . . . 86 ARG C . 27740 1 45 . 1 . 1 11 11 ARG CA C 13 59.967 0.015 . 1 . . . . . 86 ARG CA . 27740 1 46 . 1 . 1 11 11 ARG CB C 13 29.967 0.004 . 1 . . . . . 86 ARG CB . 27740 1 47 . 1 . 1 11 11 ARG H H 1 8.340 0.004 . 1 . . . . . 86 ARG H . 27740 1 48 . 1 . 1 11 11 ARG N N 15 121.056 0.013 . 1 . . . . . 86 ARG N . 27740 1 49 . 1 . 1 12 12 GLU C C 13 178.818 0.000 . 1 . . . . . 87 GLU C . 27740 1 50 . 1 . 1 12 12 GLU CA C 13 59.949 0.000 . 1 . . . . . 87 GLU CA . 27740 1 51 . 1 . 1 12 12 GLU CB C 13 29.362 0.067 . 1 . . . . . 87 GLU CB . 27740 1 52 . 1 . 1 12 12 GLU H H 1 8.036 0.001 . 1 . . . . . 87 GLU H . 27740 1 53 . 1 . 1 12 12 GLU N N 15 118.722 0.007 . 1 . . . . . 87 GLU N . 27740 1 54 . 1 . 1 13 13 ALA C C 13 178.790 0.000 . 1 . . . . . 88 ALA C . 27740 1 55 . 1 . 1 13 13 ALA CA C 13 55.395 0.040 . 1 . . . . . 88 ALA CA . 27740 1 56 . 1 . 1 13 13 ALA CB C 13 16.867 0.074 . 1 . . . . . 88 ALA CB . 27740 1 57 . 1 . 1 13 13 ALA H H 1 8.091 0.002 . 1 . . . . . 88 ALA H . 27740 1 58 . 1 . 1 13 13 ALA N N 15 122.025 0.013 . 1 . . . . . 88 ALA N . 27740 1 59 . 1 . 1 14 14 PHE C C 13 176.276 0.000 . 1 . . . . . 89 PHE C . 27740 1 60 . 1 . 1 14 14 PHE CA C 13 55.421 0.000 . 1 . . . . . 89 PHE CA . 27740 1 61 . 1 . 1 14 14 PHE CB C 13 39.006 0.040 . 1 . . . . . 89 PHE CB . 27740 1 62 . 1 . 1 14 14 PHE H H 1 8.485 0.004 . 1 . . . . . 89 PHE H . 27740 1 63 . 1 . 1 14 14 PHE N N 15 118.507 0.017 . 1 . . . . . 89 PHE N . 27740 1 64 . 1 . 1 15 15 ARG C C 13 178.007 0.000 . 1 . . . . . 90 ARG C . 27740 1 65 . 1 . 1 15 15 ARG CA C 13 58.532 0.030 . 1 . . . . . 90 ARG CA . 27740 1 66 . 1 . 1 15 15 ARG CB C 13 30.331 0.045 . 1 . . . . . 90 ARG CB . 27740 1 67 . 1 . 1 15 15 ARG H H 1 7.448 0.004 . 1 . . . . . 90 ARG H . 27740 1 68 . 1 . 1 15 15 ARG N N 15 114.592 0.018 . 1 . . . . . 90 ARG N . 27740 1 69 . 1 . 1 16 16 VAL C C 13 176.396 0.000 . 1 . . . . . 91 VAL C . 27740 1 70 . 1 . 1 16 16 VAL CA C 13 65.469 0.025 . 1 . . . . . 91 VAL CA . 27740 1 71 . 1 . 1 16 16 VAL CB C 13 31.273 0.000 . 1 . . . . . 91 VAL CB . 27740 1 72 . 1 . 1 16 16 VAL H H 1 7.391 0.003 . 1 . . . . . 91 VAL H . 27740 1 73 . 1 . 1 16 16 VAL N N 15 118.806 0.017 . 1 . . . . . 91 VAL N . 27740 1 74 . 1 . 1 17 17 PHE C C 13 175.739 0.000 . 1 . . . . . 92 PHE C . 27740 1 75 . 1 . 1 17 17 PHE CA C 13 60.746 0.116 . 1 . . . . . 92 PHE CA . 27740 1 76 . 1 . 1 17 17 PHE CB C 13 40.431 0.077 . 1 . . . . . 92 PHE CB . 27740 1 77 . 1 . 1 17 17 PHE H H 1 7.017 0.003 . 1 . . . . . 92 PHE H . 27740 1 78 . 1 . 1 17 17 PHE N N 15 115.364 0.022 . 1 . . . . . 92 PHE N . 27740 1 79 . 1 . 1 18 18 ASP C C 13 177.723 0.000 . 1 . . . . . 93 ASP C . 27740 1 80 . 1 . 1 18 18 ASP CA C 13 51.820 0.023 . 1 . . . . . 93 ASP CA . 27740 1 81 . 1 . 1 18 18 ASP CB C 13 38.066 0.034 . 1 . . . . . 93 ASP CB . 27740 1 82 . 1 . 1 18 18 ASP H H 1 7.769 0.009 . 1 . . . . . 93 ASP H . 27740 1 83 . 1 . 1 18 18 ASP N N 15 115.932 0.021 . 1 . . . . . 93 ASP N . 27740 1 84 . 1 . 1 19 19 LYS C C 13 178.149 0.000 . 1 . . . . . 94 LYS C . 27740 1 85 . 1 . 1 19 19 LYS CA C 13 59.287 0.090 . 1 . . . . . 94 LYS CA . 27740 1 86 . 1 . 1 19 19 LYS CB C 13 32.850 0.015 . 1 . . . . . 94 LYS CB . 27740 1 87 . 1 . 1 19 19 LYS H H 1 7.470 0.002 . 1 . . . . . 94 LYS H . 27740 1 88 . 1 . 1 19 19 LYS N N 15 125.622 0.011 . 1 . . . . . 94 LYS N . 27740 1 89 . 1 . 1 20 20 ASP C C 13 177.751 0.000 . 1 . . . . . 95 ASP C . 27740 1 90 . 1 . 1 20 20 ASP CA C 13 53.136 0.082 . 1 . . . . . 95 ASP CA . 27740 1 91 . 1 . 1 20 20 ASP CB C 13 39.829 0.050 . 1 . . . . . 95 ASP CB . 27740 1 92 . 1 . 1 20 20 ASP H H 1 8.345 0.003 . 1 . . . . . 95 ASP H . 27740 1 93 . 1 . 1 20 20 ASP N N 15 114.116 0.018 . 1 . . . . . 95 ASP N . 27740 1 94 . 1 . 1 21 21 GLY C C 13 175.181 0.000 . 1 . . . . . 96 GLY C . 27740 1 95 . 1 . 1 21 21 GLY CA C 13 47.152 0.001 . 1 . . . . . 96 GLY CA . 27740 1 96 . 1 . 1 21 21 GLY H H 1 7.826 0.002 . 1 . . . . . 96 GLY H . 27740 1 97 . 1 . 1 21 21 GLY N N 15 109.555 0.005 . 1 . . . . . 96 GLY N . 27740 1 98 . 1 . 1 22 22 ASN C C 13 176.045 0.000 . 1 . . . . . 97 ASN C . 27740 1 99 . 1 . 1 22 22 ASN CA C 13 52.823 0.050 . 1 . . . . . 97 ASN CA . 27740 1 100 . 1 . 1 22 22 ASN CB C 13 38.264 0.056 . 1 . . . . . 97 ASN CB . 27740 1 101 . 1 . 1 22 22 ASN H H 1 8.349 0.001 . 1 . . . . . 97 ASN H . 27740 1 102 . 1 . 1 22 22 ASN N N 15 119.894 0.011 . 1 . . . . . 97 ASN N . 27740 1 103 . 1 . 1 23 23 GLY C C 13 172.517 0.000 . 1 . . . . . 98 GLY C . 27740 1 104 . 1 . 1 23 23 GLY CA C 13 45.048 0.070 . 1 . . . . . 98 GLY CA . 27740 1 105 . 1 . 1 23 23 GLY H H 1 10.692 0.005 . 1 . . . . . 98 GLY H . 27740 1 106 . 1 . 1 23 23 GLY N N 15 113.065 0.013 . 1 . . . . . 98 GLY N . 27740 1 107 . 1 . 1 24 24 TYR C C 13 174.634 0.000 . 1 . . . . . 99 TYR C . 27740 1 108 . 1 . 1 24 24 TYR CA C 13 56.137 0.036 . 1 . . . . . 99 TYR CA . 27740 1 109 . 1 . 1 24 24 TYR CB C 13 42.968 0.053 . 1 . . . . . 99 TYR CB . 27740 1 110 . 1 . 1 24 24 TYR H H 1 7.642 0.001 . 1 . . . . . 99 TYR H . 27740 1 111 . 1 . 1 24 24 TYR N N 15 116.286 0.016 . 1 . . . . . 99 TYR N . 27740 1 112 . 1 . 1 25 25 ILE C C 13 175.540 0.000 . 1 . . . . . 100 ILE C . 27740 1 113 . 1 . 1 25 25 ILE CA C 13 61.029 0.046 . 1 . . . . . 100 ILE CA . 27740 1 114 . 1 . 1 25 25 ILE CB C 13 39.467 0.073 . 1 . . . . . 100 ILE CB . 27740 1 115 . 1 . 1 25 25 ILE H H 1 10.136 0.003 . 1 . . . . . 100 ILE H . 27740 1 116 . 1 . 1 25 25 ILE N N 15 127.449 0.023 . 1 . . . . . 100 ILE N . 27740 1 117 . 1 . 1 26 26 SER C C 13 175.136 0.000 . 1 . . . . . 101 SER C . 27740 1 118 . 1 . 1 26 26 SER CA C 13 55.734 0.002 . 1 . . . . . 101 SER CA . 27740 1 119 . 1 . 1 26 26 SER CB C 13 66.630 0.044 . 1 . . . . . 101 SER CB . 27740 1 120 . 1 . 1 26 26 SER H H 1 8.875 0.005 . 1 . . . . . 101 SER H . 27740 1 121 . 1 . 1 26 26 SER N N 15 123.862 0.013 . 1 . . . . . 101 SER N . 27740 1 122 . 1 . 1 27 27 ALA C C 13 179.295 0.000 . 1 . . . . . 102 ALA C . 27740 1 123 . 1 . 1 27 27 ALA CA C 13 55.916 0.049 . 1 . . . . . 102 ALA CA . 27740 1 124 . 1 . 1 27 27 ALA CB C 13 18.030 0.012 . 1 . . . . . 102 ALA CB . 27740 1 125 . 1 . 1 27 27 ALA H H 1 9.332 0.003 . 1 . . . . . 102 ALA H . 27740 1 126 . 1 . 1 27 27 ALA N N 15 123.378 0.009 . 1 . . . . . 102 ALA N . 27740 1 127 . 1 . 1 28 28 ALA C C 13 181.436 0.000 . 1 . . . . . 103 ALA C . 27740 1 128 . 1 . 1 28 28 ALA CA C 13 55.883 0.000 . 1 . . . . . 103 ALA CA . 27740 1 129 . 1 . 1 28 28 ALA CB C 13 18.406 0.064 . 1 . . . . . 103 ALA CB . 27740 1 130 . 1 . 1 28 28 ALA H H 1 8.297 0.002 . 1 . . . . . 103 ALA H . 27740 1 131 . 1 . 1 28 28 ALA N N 15 118.458 0.007 . 1 . . . . . 103 ALA N . 27740 1 132 . 1 . 1 29 29 GLU C C 13 178.225 0.000 . 1 . . . . . 104 GLU C . 27740 1 133 . 1 . 1 29 29 GLU CA C 13 59.684 0.049 . 1 . . . . . 104 GLU CA . 27740 1 134 . 1 . 1 29 29 GLU CB C 13 29.381 0.000 . 1 . . . . . 104 GLU CB . 27740 1 135 . 1 . 1 29 29 GLU H H 1 7.910 0.002 . 1 . . . . . 104 GLU H . 27740 1 136 . 1 . 1 29 29 GLU N N 15 119.848 0.011 . 1 . . . . . 104 GLU N . 27740 1 137 . 1 . 1 30 30 LEU C C 13 178.577 0.000 . 1 . . . . . 105 LEU C . 27740 1 138 . 1 . 1 30 30 LEU CA C 13 58.679 0.144 . 1 . . . . . 105 LEU CA . 27740 1 139 . 1 . 1 30 30 LEU CB C 13 41.860 0.022 . 1 . . . . . 105 LEU CB . 27740 1 140 . 1 . 1 30 30 LEU H H 1 8.575 0.002 . 1 . . . . . 105 LEU H . 27740 1 141 . 1 . 1 30 30 LEU N N 15 119.760 0.027 . 1 . . . . . 105 LEU N . 27740 1 142 . 1 . 1 31 31 ARG C C 13 176.177 0.000 . 1 . . . . . 106 ARG C . 27740 1 143 . 1 . 1 31 31 ARG CA C 13 58.535 0.000 . 1 . . . . . 106 ARG CA . 27740 1 144 . 1 . 1 31 31 ARG CB C 13 30.835 0.073 . 1 . . . . . 106 ARG CB . 27740 1 145 . 1 . 1 31 31 ARG H H 1 8.680 0.003 . 1 . . . . . 106 ARG H . 27740 1 146 . 1 . 1 31 31 ARG N N 15 116.765 0.008 . 1 . . . . . 106 ARG N . 27740 1 147 . 1 . 1 32 32 HIS CA C 13 59.926 0.000 . 1 . . . . . 107 HIS CA . 27740 1 148 . 1 . 1 32 32 HIS CB C 13 30.837 0.000 . 1 . . . . . 107 HIS CB . 27740 1 149 . 1 . 1 32 32 HIS H H 1 8.062 0.002 . 1 . . . . . 107 HIS H . 27740 1 150 . 1 . 1 32 32 HIS N N 15 119.247 0.034 . 1 . . . . . 107 HIS N . 27740 1 151 . 1 . 1 33 33 VAL C C 13 178.390 0.000 . 1 . . . . . 108 VAL C . 27740 1 152 . 1 . 1 33 33 VAL CA C 13 66.870 0.000 . 1 . . . . . 108 VAL CA . 27740 1 153 . 1 . 1 34 34 MET C C 13 178.781 0.000 . 1 . . . . . 109 MET C . 27740 1 154 . 1 . 1 34 34 MET CA C 13 58.604 0.033 . 1 . . . . . 109 MET CA . 27740 1 155 . 1 . 1 34 34 MET CB C 13 31.311 0.000 . 1 . . . . . 109 MET CB . 27740 1 156 . 1 . 1 34 34 MET H H 1 8.461 0.006 . 1 . . . . . 109 MET H . 27740 1 157 . 1 . 1 34 34 MET N N 15 116.077 0.012 . 1 . . . . . 109 MET N . 27740 1 158 . 1 . 1 35 35 THR C C 13 178.000 0.000 . 1 . . . . . 110 THR C . 27740 1 159 . 1 . 1 35 35 THR CA C 13 59.292 0.000 . 1 . . . . . 110 THR CA . 27740 1 160 . 1 . 1 35 35 THR CB C 13 66.866 0.000 . 1 . . . . . 110 THR CB . 27740 1 161 . 1 . 1 35 35 THR H H 1 7.896 0.004 . 1 . . . . . 110 THR H . 27740 1 162 . 1 . 1 35 35 THR N N 15 114.942 0.012 . 1 . . . . . 110 THR N . 27740 1 163 . 1 . 1 36 36 ASN C C 13 176.489 0.000 . 1 . . . . . 111 ASN C . 27740 1 164 . 1 . 1 36 36 ASN CA C 13 56.114 0.079 . 1 . . . . . 111 ASN CA . 27740 1 165 . 1 . 1 36 36 ASN CB C 13 38.580 0.094 . 1 . . . . . 111 ASN CB . 27740 1 166 . 1 . 1 36 36 ASN H H 1 7.895 0.010 . 1 . . . . . 111 ASN H . 27740 1 167 . 1 . 1 36 36 ASN N N 15 122.383 0.015 . 1 . . . . . 111 ASN N . 27740 1 168 . 1 . 1 37 37 LEU C C 13 176.764 0.000 . 1 . . . . . 112 LEU C . 27740 1 169 . 1 . 1 37 37 LEU CA C 13 56.116 0.000 . 1 . . . . . 112 LEU CA . 27740 1 170 . 1 . 1 37 37 LEU CB C 13 38.486 0.000 . 1 . . . . . 112 LEU CB . 27740 1 171 . 1 . 1 37 37 LEU H H 1 7.972 0.003 . 1 . . . . . 112 LEU H . 27740 1 172 . 1 . 1 37 37 LEU N N 15 118.531 0.022 . 1 . . . . . 112 LEU N . 27740 1 173 . 1 . 1 38 38 GLY C C 13 174.457 0.000 . 1 . . . . . 113 GLY C . 27740 1 174 . 1 . 1 38 38 GLY CA C 13 46.158 0.067 . 1 . . . . . 113 GLY CA . 27740 1 175 . 1 . 1 38 38 GLY H H 1 7.668 0.002 . 1 . . . . . 113 GLY H . 27740 1 176 . 1 . 1 38 38 GLY N N 15 105.972 0.022 . 1 . . . . . 113 GLY N . 27740 1 177 . 1 . 1 39 39 GLU C C 13 175.232 0.000 . 1 . . . . . 114 GLU C . 27740 1 178 . 1 . 1 39 39 GLU CA C 13 54.645 0.060 . 1 . . . . . 114 GLU CA . 27740 1 179 . 1 . 1 39 39 GLU CB C 13 30.474 0.106 . 1 . . . . . 114 GLU CB . 27740 1 180 . 1 . 1 39 39 GLU H H 1 8.069 0.002 . 1 . . . . . 114 GLU H . 27740 1 181 . 1 . 1 39 39 GLU N N 15 120.248 0.010 . 1 . . . . . 114 GLU N . 27740 1 182 . 1 . 1 40 40 LYS C C 13 175.363 0.000 . 1 . . . . . 115 LYS C . 27740 1 183 . 1 . 1 40 40 LYS CA C 13 55.711 0.003 . 1 . . . . . 115 LYS CA . 27740 1 184 . 1 . 1 40 40 LYS CB C 13 32.011 0.013 . 1 . . . . . 115 LYS CB . 27740 1 185 . 1 . 1 40 40 LYS H H 1 8.695 0.002 . 1 . . . . . 115 LYS H . 27740 1 186 . 1 . 1 40 40 LYS N N 15 124.921 0.010 . 1 . . . . . 115 LYS N . 27740 1 187 . 1 . 1 41 41 LEU C C 13 177.973 0.000 . 1 . . . . . 116 LEU C . 27740 1 188 . 1 . 1 41 41 LEU CA C 13 53.852 0.007 . 1 . . . . . 116 LEU CA . 27740 1 189 . 1 . 1 41 41 LEU CB C 13 45.254 0.019 . 1 . . . . . 116 LEU CB . 27740 1 190 . 1 . 1 41 41 LEU H H 1 8.192 0.002 . 1 . . . . . 116 LEU H . 27740 1 191 . 1 . 1 41 41 LEU N N 15 125.691 0.014 . 1 . . . . . 116 LEU N . 27740 1 192 . 1 . 1 42 42 THR C C 13 175.458 0.000 . 1 . . . . . 117 THR C . 27740 1 193 . 1 . 1 42 42 THR CA C 13 60.799 0.056 . 1 . . . . . 117 THR CA . 27740 1 194 . 1 . 1 42 42 THR CB C 13 71.153 0.044 . 1 . . . . . 117 THR CB . 27740 1 195 . 1 . 1 42 42 THR H H 1 9.343 0.002 . 1 . . . . . 117 THR H . 27740 1 196 . 1 . 1 42 42 THR N N 15 114.940 0.029 . 1 . . . . . 117 THR N . 27740 1 197 . 1 . 1 43 43 ASP C C 13 178.598 0.000 . 1 . . . . . 118 ASP C . 27740 1 198 . 1 . 1 43 43 ASP CA C 13 58.110 0.018 . 1 . . . . . 118 ASP CA . 27740 1 199 . 1 . 1 43 43 ASP CB C 13 39.674 0.000 . 1 . . . . . 118 ASP CB . 27740 1 200 . 1 . 1 43 43 ASP H H 1 8.923 0.001 . 1 . . . . . 118 ASP H . 27740 1 201 . 1 . 1 43 43 ASP N N 15 121.104 0.008 . 1 . . . . . 118 ASP N . 27740 1 202 . 1 . 1 44 44 GLU C C 13 179.173 0.000 . 1 . . . . . 119 GLU C . 27740 1 203 . 1 . 1 44 44 GLU CA C 13 59.966 0.026 . 1 . . . . . 119 GLU CA . 27740 1 204 . 1 . 1 44 44 GLU CB C 13 29.203 0.031 . 1 . . . . . 119 GLU CB . 27740 1 205 . 1 . 1 44 44 GLU H H 1 8.659 0.002 . 1 . . . . . 119 GLU H . 27740 1 206 . 1 . 1 44 44 GLU N N 15 119.104 0.012 . 1 . . . . . 119 GLU N . 27740 1 207 . 1 . 1 45 45 GLU C C 13 179.859 0.000 . 1 . . . . . 120 GLU C . 27740 1 208 . 1 . 1 45 45 GLU CA C 13 59.387 0.014 . 1 . . . . . 120 GLU CA . 27740 1 209 . 1 . 1 45 45 GLU CB C 13 29.204 0.000 . 1 . . . . . 120 GLU CB . 27740 1 210 . 1 . 1 45 45 GLU H H 1 7.802 0.001 . 1 . . . . . 120 GLU H . 27740 1 211 . 1 . 1 45 45 GLU N N 15 120.706 0.011 . 1 . . . . . 120 GLU N . 27740 1 212 . 1 . 1 46 46 VAL C C 13 177.294 0.000 . 1 . . . . . 121 VAL C . 27740 1 213 . 1 . 1 46 46 VAL CA C 13 59.398 0.000 . 1 . . . . . 121 VAL CA . 27740 1 214 . 1 . 1 46 46 VAL CB C 13 30.204 0.000 . 1 . . . . . 121 VAL CB . 27740 1 215 . 1 . 1 46 46 VAL H H 1 8.069 0.001 . 1 . . . . . 121 VAL H . 27740 1 216 . 1 . 1 46 46 VAL N N 15 120.471 0.014 . 1 . . . . . 121 VAL N . 27740 1 217 . 1 . 1 47 47 ASP C C 13 179.257 0.000 . 1 . . . . . 122 ASP C . 27740 1 218 . 1 . 1 47 47 ASP CA C 13 57.721 0.028 . 1 . . . . . 122 ASP CA . 27740 1 219 . 1 . 1 47 47 ASP CB C 13 40.493 0.039 . 1 . . . . . 122 ASP CB . 27740 1 220 . 1 . 1 47 47 ASP H H 1 8.095 0.002 . 1 . . . . . 122 ASP H . 27740 1 221 . 1 . 1 47 47 ASP N N 15 119.750 0.022 . 1 . . . . . 122 ASP N . 27740 1 222 . 1 . 1 48 48 GLU C C 13 177.999 0.000 . 1 . . . . . 123 GLU C . 27740 1 223 . 1 . 1 48 48 GLU CA C 13 59.122 0.034 . 1 . . . . . 123 GLU CA . 27740 1 224 . 1 . 1 48 48 GLU CB C 13 29.261 0.057 . 1 . . . . . 123 GLU CB . 27740 1 225 . 1 . 1 48 48 GLU H H 1 8.010 0.002 . 1 . . . . . 123 GLU H . 27740 1 226 . 1 . 1 48 48 GLU N N 15 119.591 0.014 . 1 . . . . . 123 GLU N . 27740 1 227 . 1 . 1 49 49 MET C C 13 179.048 0.000 . 1 . . . . . 124 MET C . 27740 1 228 . 1 . 1 49 49 MET CA C 13 59.535 0.041 . 1 . . . . . 124 MET CA . 27740 1 229 . 1 . 1 49 49 MET CB C 13 33.521 0.107 . 1 . . . . . 124 MET CB . 27740 1 230 . 1 . 1 49 49 MET H H 1 7.858 0.001 . 1 . . . . . 124 MET H . 27740 1 231 . 1 . 1 49 49 MET N N 15 119.723 0.011 . 1 . . . . . 124 MET N . 27740 1 232 . 1 . 1 50 50 ILE C C 13 177.080 0.000 . 1 . . . . . 125 ILE C . 27740 1 233 . 1 . 1 50 50 ILE CA C 13 63.623 0.000 . 1 . . . . . 125 ILE CA . 27740 1 234 . 1 . 1 50 50 ILE CB C 13 36.131 0.037 . 1 . . . . . 125 ILE CB . 27740 1 235 . 1 . 1 50 50 ILE H H 1 7.901 0.003 . 1 . . . . . 125 ILE H . 27740 1 236 . 1 . 1 50 50 ILE N N 15 117.908 0.025 . 1 . . . . . 125 ILE N . 27740 1 237 . 1 . 1 51 51 ARG C C 13 179.383 0.000 . 1 . . . . . 126 ARG C . 27740 1 238 . 1 . 1 51 51 ARG CA C 13 59.805 0.024 . 1 . . . . . 126 ARG CA . 27740 1 239 . 1 . 1 51 51 ARG CB C 13 30.271 0.030 . 1 . . . . . 126 ARG CB . 27740 1 240 . 1 . 1 51 51 ARG H H 1 8.233 0.003 . 1 . . . . . 126 ARG H . 27740 1 241 . 1 . 1 51 51 ARG N N 15 118.117 0.004 . 1 . . . . . 126 ARG N . 27740 1 242 . 1 . 1 52 52 GLU C C 13 177.281 0.000 . 1 . . . . . 127 GLU C . 27740 1 243 . 1 . 1 52 52 GLU CA C 13 58.513 0.027 . 1 . . . . . 127 GLU CA . 27740 1 244 . 1 . 1 52 52 GLU CB C 13 29.709 0.053 . 1 . . . . . 127 GLU CB . 27740 1 245 . 1 . 1 52 52 GLU H H 1 7.985 0.001 . 1 . . . . . 127 GLU H . 27740 1 246 . 1 . 1 52 52 GLU N N 15 116.148 0.009 . 1 . . . . . 127 GLU N . 27740 1 247 . 1 . 1 53 53 ALA C C 13 177.893 0.000 . 1 . . . . . 128 ALA C . 27740 1 248 . 1 . 1 53 53 ALA CA C 13 52.072 0.036 . 1 . . . . . 128 ALA CA . 27740 1 249 . 1 . 1 53 53 ALA CB C 13 21.192 0.045 . 1 . . . . . 128 ALA CB . 27740 1 250 . 1 . 1 53 53 ALA H H 1 7.270 0.005 . 1 . . . . . 128 ALA H . 27740 1 251 . 1 . 1 53 53 ALA N N 15 118.806 0.010 . 1 . . . . . 128 ALA N . 27740 1 252 . 1 . 1 54 54 ASP C C 13 175.964 0.000 . 1 . . . . . 129 ASP C . 27740 1 253 . 1 . 1 54 54 ASP CA C 13 54.267 0.078 . 1 . . . . . 129 ASP CA . 27740 1 254 . 1 . 1 54 54 ASP CB C 13 40.315 0.039 . 1 . . . . . 129 ASP CB . 27740 1 255 . 1 . 1 54 54 ASP H H 1 7.873 0.002 . 1 . . . . . 129 ASP H . 27740 1 256 . 1 . 1 54 54 ASP N N 15 117.784 0.017 . 1 . . . . . 129 ASP N . 27740 1 257 . 1 . 1 55 55 ILE C C 13 177.883 0.000 . 1 . . . . . 130 ILE C . 27740 1 258 . 1 . 1 55 55 ILE CA C 13 63.348 0.042 . 1 . . . . . 130 ILE CA . 27740 1 259 . 1 . 1 55 55 ILE CB C 13 38.498 0.047 . 1 . . . . . 130 ILE CB . 27740 1 260 . 1 . 1 55 55 ILE H H 1 8.362 0.002 . 1 . . . . . 130 ILE H . 27740 1 261 . 1 . 1 55 55 ILE N N 15 127.938 0.012 . 1 . . . . . 130 ILE N . 27740 1 262 . 1 . 1 56 56 ASP C C 13 178.276 0.000 . 1 . . . . . 131 ASP C . 27740 1 263 . 1 . 1 56 56 ASP CA C 13 53.902 0.033 . 1 . . . . . 131 ASP CA . 27740 1 264 . 1 . 1 56 56 ASP CB C 13 39.959 0.037 . 1 . . . . . 131 ASP CB . 27740 1 265 . 1 . 1 56 56 ASP H H 1 8.329 0.001 . 1 . . . . . 131 ASP H . 27740 1 266 . 1 . 1 56 56 ASP N N 15 116.661 0.008 . 1 . . . . . 131 ASP N . 27740 1 267 . 1 . 1 57 57 GLY C C 13 175.294 0.000 . 1 . . . . . 132 GLY C . 27740 1 268 . 1 . 1 57 57 GLY CA C 13 47.542 0.004 . 1 . . . . . 132 GLY CA . 27740 1 269 . 1 . 1 57 57 GLY H H 1 7.603 0.002 . 1 . . . . . 132 GLY H . 27740 1 270 . 1 . 1 57 57 GLY N N 15 108.618 0.011 . 1 . . . . . 132 GLY N . 27740 1 271 . 1 . 1 58 58 ASP C C 13 177.573 0.000 . 1 . . . . . 133 ASP C . 27740 1 272 . 1 . 1 58 58 ASP CA C 13 53.729 0.025 . 1 . . . . . 133 ASP CA . 27740 1 273 . 1 . 1 58 58 ASP CB C 13 40.188 0.029 . 1 . . . . . 133 ASP CB . 27740 1 274 . 1 . 1 58 58 ASP H H 1 8.344 0.001 . 1 . . . . . 133 ASP H . 27740 1 275 . 1 . 1 58 58 ASP N N 15 120.931 0.006 . 1 . . . . . 133 ASP N . 27740 1 276 . 1 . 1 59 59 GLY C C 13 172.810 0.000 . 1 . . . . . 134 GLY C . 27740 1 277 . 1 . 1 59 59 GLY CA C 13 45.785 0.023 . 1 . . . . . 134 GLY CA . 27740 1 278 . 1 . 1 59 59 GLY H H 1 10.362 0.002 . 1 . . . . . 134 GLY H . 27740 1 279 . 1 . 1 59 59 GLY N N 15 112.939 0.009 . 1 . . . . . 134 GLY N . 27740 1 280 . 1 . 1 60 60 GLN C C 13 174.694 0.000 . 1 . . . . . 135 GLN C . 27740 1 281 . 1 . 1 60 60 GLN CA C 13 53.232 0.009 . 1 . . . . . 135 GLN CA . 27740 1 282 . 1 . 1 60 60 GLN CB C 13 32.476 0.011 . 1 . . . . . 135 GLN CB . 27740 1 283 . 1 . 1 60 60 GLN H H 1 7.990 0.002 . 1 . . . . . 135 GLN H . 27740 1 284 . 1 . 1 60 60 GLN N N 15 115.523 0.006 . 1 . . . . . 135 GLN N . 27740 1 285 . 1 . 1 61 61 VAL C C 13 175.810 0.000 . 1 . . . . . 136 VAL C . 27740 1 286 . 1 . 1 61 61 VAL CA C 13 61.740 0.023 . 1 . . . . . 136 VAL CA . 27740 1 287 . 1 . 1 61 61 VAL CB C 13 33.893 0.038 . 1 . . . . . 136 VAL CB . 27740 1 288 . 1 . 1 61 61 VAL H H 1 9.178 0.002 . 1 . . . . . 136 VAL H . 27740 1 289 . 1 . 1 61 61 VAL N N 15 125.493 0.009 . 1 . . . . . 136 VAL N . 27740 1 290 . 1 . 1 62 62 ASN C C 13 174.939 0.000 . 1 . . . . . 137 ASN C . 27740 1 291 . 1 . 1 62 62 ASN CA C 13 51.099 0.028 . 1 . . . . . 137 ASN CA . 27740 1 292 . 1 . 1 62 62 ASN CB C 13 38.363 0.076 . 1 . . . . . 137 ASN CB . 27740 1 293 . 1 . 1 62 62 ASN H H 1 9.481 0.002 . 1 . . . . . 137 ASN H . 27740 1 294 . 1 . 1 62 62 ASN N N 15 129.095 0.008 . 1 . . . . . 137 ASN N . 27740 1 295 . 1 . 1 63 63 TYR C C 13 176.068 0.000 . 1 . . . . . 138 TYR C . 27740 1 296 . 1 . 1 63 63 TYR CA C 13 62.722 0.015 . 1 . . . . . 138 TYR CA . 27740 1 297 . 1 . 1 63 63 TYR CB C 13 37.616 0.078 . 1 . . . . . 138 TYR CB . 27740 1 298 . 1 . 1 63 63 TYR H H 1 8.467 0.002 . 1 . . . . . 138 TYR H . 27740 1 299 . 1 . 1 63 63 TYR N N 15 118.667 0.016 . 1 . . . . . 138 TYR N . 27740 1 300 . 1 . 1 64 64 GLU C C 13 180.599 0.000 . 1 . . . . . 139 GLU C . 27740 1 301 . 1 . 1 64 64 GLU CA C 13 60.424 0.037 . 1 . . . . . 139 GLU CA . 27740 1 302 . 1 . 1 64 64 GLU CB C 13 28.937 0.056 . 1 . . . . . 139 GLU CB . 27740 1 303 . 1 . 1 64 64 GLU H H 1 8.115 0.002 . 1 . . . . . 139 GLU H . 27740 1 304 . 1 . 1 64 64 GLU N N 15 118.493 0.011 . 1 . . . . . 139 GLU N . 27740 1 305 . 1 . 1 65 65 GLU C C 13 179.532 0.000 . 1 . . . . . 140 GLU C . 27740 1 306 . 1 . 1 65 65 GLU CA C 13 58.391 0.068 . 1 . . . . . 140 GLU CA . 27740 1 307 . 1 . 1 65 65 GLU CB C 13 29.826 0.080 . 1 . . . . . 140 GLU CB . 27740 1 308 . 1 . 1 65 65 GLU H H 1 8.761 0.001 . 1 . . . . . 140 GLU H . 27740 1 309 . 1 . 1 65 65 GLU N N 15 119.809 0.008 . 1 . . . . . 140 GLU N . 27740 1 310 . 1 . 1 66 66 PHE C C 13 176.702 0.000 . 1 . . . . . 141 PHE C . 27740 1 311 . 1 . 1 66 66 PHE CA C 13 61.776 0.032 . 1 . . . . . 141 PHE CA . 27740 1 312 . 1 . 1 66 66 PHE CB C 13 39.994 0.062 . 1 . . . . . 141 PHE CB . 27740 1 313 . 1 . 1 66 66 PHE H H 1 8.917 0.003 . 1 . . . . . 141 PHE H . 27740 1 314 . 1 . 1 66 66 PHE N N 15 124.928 0.006 . 1 . . . . . 141 PHE N . 27740 1 315 . 1 . 1 67 67 VAL C C 13 179.472 0.000 . 1 . . . . . 142 VAL C . 27740 1 316 . 1 . 1 67 67 VAL CA C 13 67.080 0.030 . 1 . . . . . 142 VAL CA . 27740 1 317 . 1 . 1 67 67 VAL CB C 13 31.620 0.019 . 1 . . . . . 142 VAL CB . 27740 1 318 . 1 . 1 67 67 VAL H H 1 8.642 0.002 . 1 . . . . . 142 VAL H . 27740 1 319 . 1 . 1 67 67 VAL N N 15 119.631 0.010 . 1 . . . . . 142 VAL N . 27740 1 320 . 1 . 1 68 68 GLN C C 13 177.811 0.000 . 1 . . . . . 143 GLN C . 27740 1 321 . 1 . 1 68 68 GLN CA C 13 58.888 0.022 . 1 . . . . . 143 GLN CA . 27740 1 322 . 1 . 1 68 68 GLN CB C 13 28.032 0.028 . 1 . . . . . 143 GLN CB . 27740 1 323 . 1 . 1 68 68 GLN H H 1 7.353 0.003 . 1 . . . . . 143 GLN H . 27740 1 324 . 1 . 1 68 68 GLN N N 15 118.068 0.009 . 1 . . . . . 143 GLN N . 27740 1 325 . 1 . 1 69 69 MET C C 13 177.492 0.000 . 1 . . . . . 144 MET C . 27740 1 326 . 1 . 1 69 69 MET CA C 13 58.470 0.076 . 1 . . . . . 144 MET CA . 27740 1 327 . 1 . 1 69 69 MET CB C 13 33.125 0.008 . 1 . . . . . 144 MET CB . 27740 1 328 . 1 . 1 69 69 MET H H 1 7.726 0.003 . 1 . . . . . 144 MET H . 27740 1 329 . 1 . 1 69 69 MET N N 15 119.482 0.005 . 1 . . . . . 144 MET N . 27740 1 330 . 1 . 1 70 70 MET C C 13 176.913 0.000 . 1 . . . . . 145 MET C . 27740 1 331 . 1 . 1 70 70 MET CA C 13 55.578 0.033 . 1 . . . . . 145 MET CA . 27740 1 332 . 1 . 1 70 70 MET CB C 13 31.809 0.024 . 1 . . . . . 145 MET CB . 27740 1 333 . 1 . 1 70 70 MET H H 1 7.851 0.002 . 1 . . . . . 145 MET H . 27740 1 334 . 1 . 1 70 70 MET N N 15 114.146 0.011 . 1 . . . . . 145 MET N . 27740 1 335 . 1 . 1 71 71 THR C C 13 174.109 0.000 . 1 . . . . . 146 THR C . 27740 1 336 . 1 . 1 71 71 THR CA C 13 61.951 0.051 . 1 . . . . . 146 THR CA . 27740 1 337 . 1 . 1 71 71 THR CB C 13 70.299 0.045 . 1 . . . . . 146 THR CB . 27740 1 338 . 1 . 1 71 71 THR H H 1 7.447 0.006 . 1 . . . . . 146 THR H . 27740 1 339 . 1 . 1 71 71 THR N N 15 109.604 0.013 . 1 . . . . . 146 THR N . 27740 1 340 . 1 . 1 72 72 ALA C C 13 176.451 0.000 . 1 . . . . . 147 ALA C . 27740 1 341 . 1 . 1 72 72 ALA CA C 13 53.103 0.033 . 1 . . . . . 147 ALA CA . 27740 1 342 . 1 . 1 72 72 ALA CB C 13 18.980 0.037 . 1 . . . . . 147 ALA CB . 27740 1 343 . 1 . 1 72 72 ALA H H 1 7.625 0.002 . 1 . . . . . 147 ALA H . 27740 1 344 . 1 . 1 72 72 ALA N N 15 127.455 0.010 . 1 . . . . . 147 ALA N . 27740 1 345 . 1 . 1 73 73 LYS CA C 13 57.396 0.000 . 1 . . . . . 148 LYS CA . 27740 1 346 . 1 . 1 73 73 LYS CB C 13 34.072 0.000 . 1 . . . . . 148 LYS CB . 27740 1 347 . 1 . 1 73 73 LYS H H 1 7.883 0.001 . 1 . . . . . 148 LYS H . 27740 1 348 . 1 . 1 73 73 LYS N N 15 125.875 0.008 . 1 . . . . . 148 LYS N . 27740 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27740 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27740 2 2 '3D HNCO' . . . 27740 2 3 '3D HNCACB' . . . 27740 2 4 '3D CBCA(CO)NH' . . . 27740 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $Analysis . . 27740 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 2 2 PRO C C 13 177.457 0.000 . 1 . . . . . -3 PRO C . 27740 2 2 . 2 . 2 2 2 PRO CA C 13 63.498 0.004 . 1 . . . . . -3 PRO CA . 27740 2 3 . 2 . 2 2 2 PRO CB C 13 32.186 0.008 . 1 . . . . . -3 PRO CB . 27740 2 4 . 2 . 2 3 3 GLY C C 13 174.238 0.000 . 1 . . . . . -2 GLY C . 27740 2 5 . 2 . 2 3 3 GLY CA C 13 45.316 0.000 . 1 . . . . . -2 GLY CA . 27740 2 6 . 2 . 2 3 3 GLY H H 1 8.655 0.002 . 1 . . . . . -2 GLY H . 27740 2 7 . 2 . 2 3 3 GLY N N 15 109.913 0.023 . 1 . . . . . -2 GLY N . 27740 2 8 . 2 . 2 4 4 SER C C 13 174.561 0.000 . 1 . . . . . -1 SER C . 27740 2 9 . 2 . 2 4 4 SER CA C 13 58.464 0.000 . 1 . . . . . -1 SER CA . 27740 2 10 . 2 . 2 4 4 SER CB C 13 63.838 0.000 . 1 . . . . . -1 SER CB . 27740 2 11 . 2 . 2 4 4 SER H H 1 8.157 0.001 . 1 . . . . . -1 SER H . 27740 2 12 . 2 . 2 4 4 SER N N 15 115.797 0.015 . 1 . . . . . -1 SER N . 27740 2 13 . 2 . 2 5 5 LYS C C 13 176.553 0.000 . 1 . . . . . 1901 LYS C . 27740 2 14 . 2 . 2 5 5 LYS CA C 13 56.442 0.000 . 1 . . . . . 1901 LYS CA . 27740 2 15 . 2 . 2 5 5 LYS CB C 13 33.046 0.000 . 1 . . . . . 1901 LYS CB . 27740 2 16 . 2 . 2 5 5 LYS H H 1 8.421 0.001 . 1 . . . . . 1901 LYS H . 27740 2 17 . 2 . 2 5 5 LYS N N 15 123.504 0.007 . 1 . . . . . 1901 LYS N . 27740 2 18 . 2 . 2 6 6 ARG C C 13 176.346 0.000 . 1 . . . . . 1902 ARG C . 27740 2 19 . 2 . 2 6 6 ARG CA C 13 56.305 0.000 . 1 . . . . . 1902 ARG CA . 27740 2 20 . 2 . 2 6 6 ARG CB C 13 33.042 0.000 . 1 . . . . . 1902 ARG CB . 27740 2 21 . 2 . 2 6 6 ARG H H 1 8.361 0.001 . 1 . . . . . 1902 ARG H . 27740 2 22 . 2 . 2 6 6 ARG N N 15 122.684 0.006 . 1 . . . . . 1902 ARG N . 27740 2 23 . 2 . 2 7 7 LYS C C 13 176.824 0.000 . 1 . . . . . 1903 LYS C . 27740 2 24 . 2 . 2 7 7 LYS CA C 13 56.671 0.010 . 1 . . . . . 1903 LYS CA . 27740 2 25 . 2 . 2 7 7 LYS CB C 13 32.911 0.034 . 1 . . . . . 1903 LYS CB . 27740 2 26 . 2 . 2 7 7 LYS H H 1 8.516 0.003 . 1 . . . . . 1903 LYS H . 27740 2 27 . 2 . 2 7 7 LYS N N 15 123.329 0.023 . 1 . . . . . 1903 LYS N . 27740 2 28 . 2 . 2 8 8 GLN C C 13 176.084 0.000 . 1 . . . . . 1904 GLN C . 27740 2 29 . 2 . 2 8 8 GLN CA C 13 56.659 0.032 . 1 . . . . . 1904 GLN CA . 27740 2 30 . 2 . 2 8 8 GLN CB C 13 29.282 0.019 . 1 . . . . . 1904 GLN CB . 27740 2 31 . 2 . 2 8 8 GLN H H 1 8.519 0.001 . 1 . . . . . 1904 GLN H . 27740 2 32 . 2 . 2 8 8 GLN N N 15 121.750 0.010 . 1 . . . . . 1904 GLN N . 27740 2 33 . 2 . 2 9 9 GLU C C 13 176.689 0.000 . 1 . . . . . 1905 GLU C . 27740 2 34 . 2 . 2 9 9 GLU CA C 13 57.332 0.012 . 1 . . . . . 1905 GLU CA . 27740 2 35 . 2 . 2 9 9 GLU CB C 13 30.060 0.022 . 1 . . . . . 1905 GLU CB . 27740 2 36 . 2 . 2 9 9 GLU H H 1 8.607 0.002 . 1 . . . . . 1905 GLU H . 27740 2 37 . 2 . 2 9 9 GLU N N 15 121.017 0.010 . 1 . . . . . 1905 GLU N . 27740 2 38 . 2 . 2 10 10 GLU C C 13 178.016 0.000 . 1 . . . . . 1906 GLU C . 27740 2 39 . 2 . 2 10 10 GLU CA C 13 56.252 0.030 . 1 . . . . . 1906 GLU CA . 27740 2 40 . 2 . 2 10 10 GLU CB C 13 30.938 0.000 . 1 . . . . . 1906 GLU CB . 27740 2 41 . 2 . 2 10 10 GLU H H 1 8.161 0.001 . 1 . . . . . 1906 GLU H . 27740 2 42 . 2 . 2 10 10 GLU N N 15 120.581 0.010 . 1 . . . . . 1906 GLU N . 27740 2 43 . 2 . 2 11 11 VAL CA C 13 65.018 0.000 . 1 . . . . . 1907 VAL CA . 27740 2 44 . 2 . 2 11 11 VAL H H 1 8.054 0.005 . 1 . . . . . 1907 VAL H . 27740 2 45 . 2 . 2 11 11 VAL N N 15 119.217 0.014 . 1 . . . . . 1907 VAL N . 27740 2 46 . 2 . 2 12 12 SER C C 13 176.343 0.000 . 1 . . . . . 1908 SER C . 27740 2 47 . 2 . 2 12 12 SER CA C 13 62.185 0.000 . 1 . . . . . 1908 SER CA . 27740 2 48 . 2 . 2 12 12 SER CB C 13 63.196 0.000 . 1 . . . . . 1908 SER CB . 27740 2 49 . 2 . 2 13 13 ALA C C 13 179.221 0.000 . 1 . . . . . 1909 ALA C . 27740 2 50 . 2 . 2 13 13 ALA CA C 13 55.504 0.004 . 1 . . . . . 1909 ALA CA . 27740 2 51 . 2 . 2 13 13 ALA CB C 13 19.130 0.133 . 1 . . . . . 1909 ALA CB . 27740 2 52 . 2 . 2 13 13 ALA H H 1 8.373 0.011 . 1 . . . . . 1909 ALA H . 27740 2 53 . 2 . 2 13 13 ALA N N 15 121.836 0.043 . 1 . . . . . 1909 ALA N . 27740 2 54 . 2 . 2 14 14 ILE C C 13 178.392 0.000 . 1 . . . . . 1910 ILE C . 27740 2 55 . 2 . 2 14 14 ILE CA C 13 63.404 0.000 . 1 . . . . . 1910 ILE CA . 27740 2 56 . 2 . 2 14 14 ILE H H 1 7.282 0.005 . 1 . . . . . 1910 ILE H . 27740 2 57 . 2 . 2 14 14 ILE N N 15 116.177 0.010 . 1 . . . . . 1910 ILE N . 27740 2 58 . 2 . 2 15 15 ILE CA C 13 65.170 0.000 . 1 . . . . . 1911 ILE CA . 27740 2 59 . 2 . 2 15 15 ILE CB C 13 38.309 0.000 . 1 . . . . . 1911 ILE CB . 27740 2 60 . 2 . 2 15 15 ILE H H 1 7.493 0.003 . 1 . . . . . 1911 ILE H . 27740 2 61 . 2 . 2 15 15 ILE N N 15 120.913 0.052 . 1 . . . . . 1911 ILE N . 27740 2 62 . 2 . 2 16 16 ILE C C 13 177.630 0.000 . 1 . . . . . 1912 ILE C . 27740 2 63 . 2 . 2 16 16 ILE CA C 13 65.075 0.000 . 1 . . . . . 1912 ILE CA . 27740 2 64 . 2 . 2 17 17 GLN C C 13 178.613 0.000 . 1 . . . . . 1913 GLN C . 27740 2 65 . 2 . 2 17 17 GLN CA C 13 59.757 0.000 . 1 . . . . . 1913 GLN CA . 27740 2 66 . 2 . 2 17 17 GLN CB C 13 28.796 0.046 . 1 . . . . . 1913 GLN CB . 27740 2 67 . 2 . 2 17 17 GLN H H 1 8.144 0.011 . 1 . . . . . 1913 GLN H . 27740 2 68 . 2 . 2 17 17 GLN N N 15 118.042 0.018 . 1 . . . . . 1913 GLN N . 27740 2 69 . 2 . 2 18 18 ARG C C 13 178.904 0.000 . 1 . . . . . 1914 ARG C . 27740 2 70 . 2 . 2 18 18 ARG CA C 13 59.728 0.000 . 1 . . . . . 1914 ARG CA . 27740 2 71 . 2 . 2 18 18 ARG CB C 13 30.306 0.000 . 1 . . . . . 1914 ARG CB . 27740 2 72 . 2 . 2 18 18 ARG H H 1 8.261 0.003 . 1 . . . . . 1914 ARG H . 27740 2 73 . 2 . 2 18 18 ARG N N 15 119.452 0.015 . 1 . . . . . 1914 ARG N . 27740 2 74 . 2 . 2 19 19 ALA C C 13 179.531 0.000 . 1 . . . . . 1915 ALA C . 27740 2 75 . 2 . 2 19 19 ALA CA C 13 55.295 0.000 . 1 . . . . . 1915 ALA CA . 27740 2 76 . 2 . 2 19 19 ALA CB C 13 18.773 0.002 . 1 . . . . . 1915 ALA CB . 27740 2 77 . 2 . 2 19 19 ALA H H 1 8.302 0.003 . 1 . . . . . 1915 ALA H . 27740 2 78 . 2 . 2 19 19 ALA N N 15 122.993 0.011 . 1 . . . . . 1915 ALA N . 27740 2 79 . 2 . 2 20 20 TYR C C 13 177.050 0.000 . 1 . . . . . 1916 TYR C . 27740 2 80 . 2 . 2 20 20 TYR CA C 13 61.504 0.032 . 1 . . . . . 1916 TYR CA . 27740 2 81 . 2 . 2 20 20 TYR CB C 13 38.468 0.015 . 1 . . . . . 1916 TYR CB . 27740 2 82 . 2 . 2 20 20 TYR H H 1 8.970 0.005 . 1 . . . . . 1916 TYR H . 27740 2 83 . 2 . 2 20 20 TYR N N 15 118.775 0.034 . 1 . . . . . 1916 TYR N . 27740 2 84 . 2 . 2 21 21 ARG C C 13 179.152 0.000 . 1 . . . . . 1917 ARG C . 27740 2 85 . 2 . 2 21 21 ARG CA C 13 59.839 0.000 . 1 . . . . . 1917 ARG CA . 27740 2 86 . 2 . 2 21 21 ARG CB C 13 29.486 0.000 . 1 . . . . . 1917 ARG CB . 27740 2 87 . 2 . 2 21 21 ARG H H 1 8.420 0.004 . 1 . . . . . 1917 ARG H . 27740 2 88 . 2 . 2 21 21 ARG N N 15 118.189 0.020 . 1 . . . . . 1917 ARG N . 27740 2 89 . 2 . 2 22 22 ARG C C 13 178.801 0.000 . 1 . . . . . 1918 ARG C . 27740 2 90 . 2 . 2 22 22 ARG CA C 13 59.814 0.016 . 1 . . . . . 1918 ARG CA . 27740 2 91 . 2 . 2 22 22 ARG CB C 13 29.601 0.031 . 1 . . . . . 1918 ARG CB . 27740 2 92 . 2 . 2 22 22 ARG H H 1 7.907 0.002 . 1 . . . . . 1918 ARG H . 27740 2 93 . 2 . 2 22 22 ARG N N 15 119.201 0.006 . 1 . . . . . 1918 ARG N . 27740 2 94 . 2 . 2 23 23 TYR C C 13 177.550 0.000 . 1 . . . . . 1919 TYR C . 27740 2 95 . 2 . 2 23 23 TYR CA C 13 61.391 0.063 . 1 . . . . . 1919 TYR CA . 27740 2 96 . 2 . 2 23 23 TYR CB C 13 37.513 0.021 . 1 . . . . . 1919 TYR CB . 27740 2 97 . 2 . 2 23 23 TYR H H 1 8.073 0.003 . 1 . . . . . 1919 TYR H . 27740 2 98 . 2 . 2 23 23 TYR N N 15 122.023 0.011 . 1 . . . . . 1919 TYR N . 27740 2 99 . 2 . 2 24 24 LEU C C 13 179.919 0.000 . 1 . . . . . 1920 LEU C . 27740 2 100 . 2 . 2 24 24 LEU CA C 13 57.443 0.044 . 1 . . . . . 1920 LEU CA . 27740 2 101 . 2 . 2 24 24 LEU CB C 13 37.532 0.000 . 1 . . . . . 1920 LEU CB . 27740 2 102 . 2 . 2 24 24 LEU H H 1 8.112 0.003 . 1 . . . . . 1920 LEU H . 27740 2 103 . 2 . 2 24 24 LEU N N 15 119.539 0.027 . 1 . . . . . 1920 LEU N . 27740 2 104 . 2 . 2 25 25 LEU C C 13 179.029 0.000 . 1 . . . . . 1921 LEU C . 27740 2 105 . 2 . 2 25 25 LEU CA C 13 57.252 0.006 . 1 . . . . . 1921 LEU CA . 27740 2 106 . 2 . 2 25 25 LEU CB C 13 42.040 0.064 . 1 . . . . . 1921 LEU CB . 27740 2 107 . 2 . 2 25 25 LEU H H 1 7.669 0.001 . 1 . . . . . 1921 LEU H . 27740 2 108 . 2 . 2 25 25 LEU N N 15 118.843 0.012 . 1 . . . . . 1921 LEU N . 27740 2 109 . 2 . 2 26 26 LYS C C 13 177.670 0.000 . 1 . . . . . 1922 LYS C . 27740 2 110 . 2 . 2 26 26 LYS CA C 13 57.700 0.047 . 1 . . . . . 1922 LYS CA . 27740 2 111 . 2 . 2 26 26 LYS CB C 13 32.374 0.054 . 1 . . . . . 1922 LYS CB . 27740 2 112 . 2 . 2 26 26 LYS H H 1 7.622 0.004 . 1 . . . . . 1922 LYS H . 27740 2 113 . 2 . 2 26 26 LYS N N 15 118.292 0.011 . 1 . . . . . 1922 LYS N . 27740 2 114 . 2 . 2 27 27 GLN C C 13 176.520 0.000 . 1 . . . . . 1923 GLN C . 27740 2 115 . 2 . 2 27 27 GLN CA C 13 57.766 0.000 . 1 . . . . . 1923 GLN CA . 27740 2 116 . 2 . 2 27 27 GLN CB C 13 28.989 0.026 . 1 . . . . . 1923 GLN CB . 27740 2 117 . 2 . 2 27 27 GLN H H 1 7.630 0.002 . 1 . . . . . 1923 GLN H . 27740 2 118 . 2 . 2 27 27 GLN N N 15 117.204 0.016 . 1 . . . . . 1923 GLN N . 27740 2 119 . 2 . 2 28 28 LYS C C 13 176.573 0.000 . 1 . . . . . 1924 LYS C . 27740 2 120 . 2 . 2 28 28 LYS CA C 13 56.733 0.016 . 1 . . . . . 1924 LYS CA . 27740 2 121 . 2 . 2 28 28 LYS CB C 13 32.723 0.016 . 1 . . . . . 1924 LYS CB . 27740 2 122 . 2 . 2 28 28 LYS H H 1 7.741 0.001 . 1 . . . . . 1924 LYS H . 27740 2 123 . 2 . 2 28 28 LYS N N 15 119.841 0.014 . 1 . . . . . 1924 LYS N . 27740 2 124 . 2 . 2 29 29 VAL C C 13 175.796 0.000 . 1 . . . . . 1925 VAL C . 27740 2 125 . 2 . 2 29 29 VAL CA C 13 62.443 0.010 . 1 . . . . . 1925 VAL CA . 27740 2 126 . 2 . 2 29 29 VAL CB C 13 32.625 0.039 . 1 . . . . . 1925 VAL CB . 27740 2 127 . 2 . 2 29 29 VAL H H 1 7.780 0.002 . 1 . . . . . 1925 VAL H . 27740 2 128 . 2 . 2 29 29 VAL N N 15 119.850 0.040 . 1 . . . . . 1925 VAL N . 27740 2 129 . 2 . 2 30 30 LYS C C 13 175.347 0.000 . 1 . . . . . 1926 LYS C . 27740 2 130 . 2 . 2 30 30 LYS CA C 13 56.304 0.034 . 1 . . . . . 1926 LYS CA . 27740 2 131 . 2 . 2 30 30 LYS CB C 13 33.027 0.061 . 1 . . . . . 1926 LYS CB . 27740 2 132 . 2 . 2 30 30 LYS H H 1 8.215 0.002 . 1 . . . . . 1926 LYS H . 27740 2 133 . 2 . 2 30 30 LYS N N 15 125.867 0.028 . 1 . . . . . 1926 LYS N . 27740 2 134 . 2 . 2 31 31 LYS CA C 13 57.760 0.000 . 1 . . . . . 1927 LYS CA . 27740 2 135 . 2 . 2 31 31 LYS CB C 13 33.816 0.000 . 1 . . . . . 1927 LYS CB . 27740 2 136 . 2 . 2 31 31 LYS H H 1 7.961 0.001 . 1 . . . . . 1927 LYS H . 27740 2 137 . 2 . 2 31 31 LYS N N 15 128.853 0.008 . 1 . . . . . 1927 LYS N . 27740 2 stop_ save_