################################### # 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_drkN_SH3_free_folded_in_the_presence_of_DnaK _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_drkN_SH3_free_folded_in_the_presence_of_DnaK _Assigned_chem_shift_list.Entry_ID 25500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 1' . . . 25500 1 2 '3D CBCA(CO)NH 1' . . . 25500 1 3 '3D HNCACB 1' . . . 25500 1 4 '3D HNCO 1' . . . 25500 1 5 '3D (HCA)CO(CA)NH 1' . . . 25500 1 6 '2D 1H-15N HSQC 2' . . . 25500 1 7 '3D CBCA(CO)NH 2' . . . 25500 1 8 '3D HNCACB 2' . . . 25500 1 9 '3D HNCO 2' . . . 25500 1 10 '3D (HCA)CO(CA)NH 2' . . . 25500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 MET C C 13 173.883 . . 1 . . . . 1 MET C . 25500 1 2 . 1 1 1 1 MET CA C 13 55.607 . . 1 . . . . 1 MET CA . 25500 1 3 . 1 1 1 1 MET CB C 13 34.430 . . 1 . . . . 1 MET CB . 25500 1 4 . 1 1 2 2 GLU H H 1 8.779 . . 1 . . . . 2 GLU H . 25500 1 5 . 1 1 2 2 GLU C C 13 174.205 . . 1 . . . . 2 GLU C . 25500 1 6 . 1 1 2 2 GLU CA C 13 55.220 . . 1 . . . . 2 GLU CA . 25500 1 7 . 1 1 2 2 GLU CB C 13 33.788 . . 1 . . . . 2 GLU CB . 25500 1 8 . 1 1 2 2 GLU N N 15 124.344 . . 1 . . . . 2 GLU N . 25500 1 9 . 1 1 3 3 ALA H H 1 8.966 . . 1 . . . . 3 ALA H . 25500 1 10 . 1 1 3 3 ALA C C 13 174.399 . . 1 . . . . 3 ALA C . 25500 1 11 . 1 1 3 3 ALA CA C 13 50.440 . . 1 . . . . 3 ALA CA . 25500 1 12 . 1 1 3 3 ALA CB C 13 25.000 . . 1 . . . . 3 ALA CB . 25500 1 13 . 1 1 3 3 ALA N N 15 122.224 . . 1 . . . . 3 ALA N . 25500 1 14 . 1 1 4 4 ILE H H 1 8.831 . . 1 . . . . 4 ILE H . 25500 1 15 . 1 1 4 4 ILE C C 13 176.110 . . 1 . . . . 4 ILE C . 25500 1 16 . 1 1 4 4 ILE CA C 13 59.218 . . 1 . . . . 4 ILE CA . 25500 1 17 . 1 1 4 4 ILE CB C 13 40.982 . . 1 . . . . 4 ILE CB . 25500 1 18 . 1 1 4 4 ILE N N 15 119.078 . . 1 . . . . 4 ILE N . 25500 1 19 . 1 1 5 5 ALA H H 1 8.783 . . 1 . . . . 5 ALA H . 25500 1 20 . 1 1 5 5 ALA C C 13 178.987 . . 1 . . . . 5 ALA C . 25500 1 21 . 1 1 5 5 ALA CA C 13 52.927 . . 1 . . . . 5 ALA CA . 25500 1 22 . 1 1 5 5 ALA CB C 13 21.444 . . 1 . . . . 5 ALA CB . 25500 1 23 . 1 1 5 5 ALA N N 15 128.167 . . 1 . . . . 5 ALA N . 25500 1 24 . 1 1 6 6 LYS H H 1 9.406 . . 1 . . . . 6 LYS H . 25500 1 25 . 1 1 6 6 LYS C C 13 174.410 . . 1 . . . . 6 LYS C . 25500 1 26 . 1 1 6 6 LYS CA C 13 56.477 . . 1 . . . . 6 LYS CA . 25500 1 27 . 1 1 6 6 LYS CB C 13 33.185 . . 1 . . . . 6 LYS CB . 25500 1 28 . 1 1 6 6 LYS N N 15 126.020 . . 1 . . . . 6 LYS N . 25500 1 29 . 1 1 7 7 HIS H H 1 7.467 . . 1 . . . . 7 HIS H . 25500 1 30 . 1 1 7 7 HIS C C 13 173.018 . . 1 . . . . 7 HIS C . 25500 1 31 . 1 1 7 7 HIS CA C 13 53.747 . . 1 . . . . 7 HIS CA . 25500 1 32 . 1 1 7 7 HIS CB C 13 34.891 . . 1 . . . . 7 HIS CB . 25500 1 33 . 1 1 7 7 HIS N N 15 114.155 . . 1 . . . . 7 HIS N . 25500 1 34 . 1 1 8 8 ASP H H 1 8.532 . . 1 . . . . 8 ASP H . 25500 1 35 . 1 1 8 8 ASP C C 13 175.724 . . 1 . . . . 8 ASP C . 25500 1 36 . 1 1 8 8 ASP CA C 13 54.828 . . 1 . . . . 8 ASP CA . 25500 1 37 . 1 1 8 8 ASP CB C 13 41.717 . . 1 . . . . 8 ASP CB . 25500 1 38 . 1 1 8 8 ASP N N 15 119.236 . . 1 . . . . 8 ASP N . 25500 1 39 . 1 1 9 9 PHE H H 1 8.553 . . 1 . . . . 9 PHE H . 25500 1 40 . 1 1 9 9 PHE C C 13 173.636 . . 1 . . . . 9 PHE C . 25500 1 41 . 1 1 9 9 PHE CB C 13 43.070 . . 1 . . . . 9 PHE CB . 25500 1 42 . 1 1 9 9 PHE N N 15 121.321 . . 1 . . . . 9 PHE N . 25500 1 43 . 1 1 10 10 SER H H 1 7.633 . . 1 . . . . 10 SER H . 25500 1 44 . 1 1 10 10 SER C C 13 171.612 . . 1 . . . . 10 SER C . 25500 1 45 . 1 1 10 10 SER CA C 13 55.684 . . 1 . . . . 10 SER CA . 25500 1 46 . 1 1 10 10 SER CB C 13 63.478 . . 1 . . . . 10 SER CB . 25500 1 47 . 1 1 10 10 SER N N 15 123.633 . . 1 . . . . 10 SER N . 25500 1 48 . 1 1 11 11 ALA H H 1 8.257 . . 1 . . . . 11 ALA H . 25500 1 49 . 1 1 11 11 ALA C C 13 178.483 . . 1 . . . . 11 ALA C . 25500 1 50 . 1 1 11 11 ALA CA C 13 52.941 . . 1 . . . . 11 ALA CA . 25500 1 51 . 1 1 11 11 ALA CB C 13 20.915 . . 1 . . . . 11 ALA CB . 25500 1 52 . 1 1 11 11 ALA N N 15 127.553 . . 1 . . . . 11 ALA N . 25500 1 53 . 1 1 12 12 THR H H 1 9.096 . . 1 . . . . 12 THR H . 25500 1 54 . 1 1 12 12 THR C C 13 173.474 . . 1 . . . . 12 THR C . 25500 1 55 . 1 1 12 12 THR CA C 13 61.853 . . 1 . . . . 12 THR CA . 25500 1 56 . 1 1 12 12 THR CB C 13 70.194 . . 1 . . . . 12 THR CB . 25500 1 57 . 1 1 12 12 THR N N 15 113.708 . . 1 . . . . 12 THR N . 25500 1 58 . 1 1 13 13 ALA H H 1 7.540 . . 1 . . . . 13 ALA H . 25500 1 59 . 1 1 13 13 ALA C C 13 178.256 . . 1 . . . . 13 ALA C . 25500 1 60 . 1 1 13 13 ALA CA C 13 50.749 . . 1 . . . . 13 ALA CA . 25500 1 61 . 1 1 13 13 ALA CB C 13 22.289 . . 1 . . . . 13 ALA CB . 25500 1 62 . 1 1 13 13 ALA N N 15 124.052 . . 1 . . . . 13 ALA N . 25500 1 63 . 1 1 14 14 ASP H H 1 8.604 . . 1 . . . . 14 ASP H . 25500 1 64 . 1 1 14 14 ASP C C 13 176.108 . . 1 . . . . 14 ASP C . 25500 1 65 . 1 1 14 14 ASP CA C 13 56.541 . . 1 . . . . 14 ASP CA . 25500 1 66 . 1 1 14 14 ASP CB C 13 40.672 . . 1 . . . . 14 ASP CB . 25500 1 67 . 1 1 14 14 ASP N N 15 119.037 . . 1 . . . . 14 ASP N . 25500 1 68 . 1 1 15 15 ASP H H 1 8.249 . . 1 . . . . 15 ASP H . 25500 1 69 . 1 1 15 15 ASP C C 13 176.170 . . 1 . . . . 15 ASP C . 25500 1 70 . 1 1 15 15 ASP CA C 13 53.247 . . 1 . . . . 15 ASP CA . 25500 1 71 . 1 1 15 15 ASP CB C 13 40.035 . . 1 . . . . 15 ASP CB . 25500 1 72 . 1 1 15 15 ASP N N 15 114.695 . . 1 . . . . 15 ASP N . 25500 1 73 . 1 1 16 16 GLU H H 1 7.416 . . 1 . . . . 16 GLU H . 25500 1 74 . 1 1 16 16 GLU C C 13 175.211 . . 1 . . . . 16 GLU C . 25500 1 75 . 1 1 16 16 GLU CA C 13 55.250 . . 1 . . . . 16 GLU CA . 25500 1 76 . 1 1 16 16 GLU CB C 13 33.114 . . 1 . . . . 16 GLU CB . 25500 1 77 . 1 1 16 16 GLU N N 15 119.380 . . 1 . . . . 16 GLU N . 25500 1 78 . 1 1 17 17 LEU H H 1 8.551 . . 1 . . . . 17 LEU H . 25500 1 79 . 1 1 17 17 LEU C C 13 174.403 . . 1 . . . . 17 LEU C . 25500 1 80 . 1 1 17 17 LEU CA C 13 53.635 . . 1 . . . . 17 LEU CA . 25500 1 81 . 1 1 17 17 LEU CB C 13 45.468 . . 1 . . . . 17 LEU CB . 25500 1 82 . 1 1 17 17 LEU N N 15 124.741 . . 1 . . . . 17 LEU N . 25500 1 83 . 1 1 18 18 SER H H 1 7.860 . . 1 . . . . 18 SER H . 25500 1 84 . 1 1 18 18 SER C C 13 173.807 . . 1 . . . . 18 SER C . 25500 1 85 . 1 1 18 18 SER CA C 13 58.969 . . 1 . . . . 18 SER CA . 25500 1 86 . 1 1 18 18 SER CB C 13 64.780 . . 1 . . . . 18 SER CB . 25500 1 87 . 1 1 18 18 SER N N 15 117.564 . . 1 . . . . 18 SER N . 25500 1 88 . 1 1 19 19 PHE H H 1 8.675 . . 1 . . . . 19 PHE H . 25500 1 89 . 1 1 19 19 PHE C C 13 173.891 . . 1 . . . . 19 PHE C . 25500 1 90 . 1 1 19 19 PHE CA C 13 56.817 . . 1 . . . . 19 PHE CA . 25500 1 91 . 1 1 19 19 PHE CB C 13 40.678 . . 1 . . . . 19 PHE CB . 25500 1 92 . 1 1 19 19 PHE N N 15 114.662 . . 1 . . . . 19 PHE N . 25500 1 93 . 1 1 21 21 LYS H H 1 9.227 . . 1 . . . . 21 LYS H . 25500 1 94 . 1 1 21 21 LYS C C 13 177.355 . . 1 . . . . 21 LYS C . 25500 1 95 . 1 1 21 21 LYS CA C 13 58.188 . . 1 . . . . 21 LYS CA . 25500 1 96 . 1 1 21 21 LYS CB C 13 33.342 . . 1 . . . . 21 LYS CB . 25500 1 97 . 1 1 21 21 LYS N N 15 120.427 . . 1 . . . . 21 LYS N . 25500 1 98 . 1 1 22 22 THR H H 1 8.810 . . 1 . . . . 22 THR H . 25500 1 99 . 1 1 22 22 THR C C 13 173.460 . . 1 . . . . 22 THR C . 25500 1 100 . 1 1 22 22 THR CA C 13 66.554 . . 1 . . . . 22 THR CA . 25500 1 101 . 1 1 22 22 THR CB C 13 69.409 . . 1 . . . . 22 THR CB . 25500 1 102 . 1 1 22 22 THR N N 15 117.088 . . 1 . . . . 22 THR N . 25500 1 103 . 1 1 23 23 GLN H H 1 8.188 . . 1 . . . . 23 GLN H . 25500 1 104 . 1 1 23 23 GLN C C 13 174.204 . . 1 . . . . 23 GLN C . 25500 1 105 . 1 1 23 23 GLN CA C 13 58.945 . . 1 . . . . 23 GLN CA . 25500 1 106 . 1 1 23 23 GLN CB C 13 30.133 . . 1 . . . . 23 GLN CB . 25500 1 107 . 1 1 23 23 GLN N N 15 120.654 . . 1 . . . . 23 GLN N . 25500 1 108 . 1 1 24 24 ILE H H 1 8.180 . . 1 . . . . 24 ILE H . 25500 1 109 . 1 1 24 24 ILE C C 13 175.776 . . 1 . . . . 24 ILE C . 25500 1 110 . 1 1 24 24 ILE CA C 13 59.741 . . 1 . . . . 24 ILE CA . 25500 1 111 . 1 1 24 24 ILE CB C 13 37.865 . . 1 . . . . 24 ILE CB . 25500 1 112 . 1 1 24 24 ILE N N 15 120.477 . . 1 . . . . 24 ILE N . 25500 1 113 . 1 1 25 25 LEU H H 1 9.087 . . 1 . . . . 25 LEU H . 25500 1 114 . 1 1 25 25 LEU C C 13 175.437 . . 1 . . . . 25 LEU C . 25500 1 115 . 1 1 25 25 LEU CB C 13 44.776 . . 1 . . . . 25 LEU CB . 25500 1 116 . 1 1 25 25 LEU N N 15 127.959 . . 1 . . . . 25 LEU N . 25500 1 117 . 1 1 26 26 LYS H H 1 8.233 . . 1 . . . . 26 LYS H . 25500 1 118 . 1 1 26 26 LYS C C 13 175.916 . . 1 . . . . 26 LYS C . 25500 1 119 . 1 1 26 26 LYS CA C 13 55.350 . . 1 . . . . 26 LYS CA . 25500 1 120 . 1 1 26 26 LYS CB C 13 33.120 . . 1 . . . . 26 LYS CB . 25500 1 121 . 1 1 26 26 LYS N N 15 121.901 . . 1 . . . . 26 LYS N . 25500 1 122 . 1 1 27 27 ILE H H 1 8.555 . . 1 . . . . 27 ILE H . 25500 1 123 . 1 1 27 27 ILE C C 13 175.648 . . 1 . . . . 27 ILE C . 25500 1 124 . 1 1 27 27 ILE CA C 13 59.219 . . 1 . . . . 27 ILE CA . 25500 1 125 . 1 1 27 27 ILE CB C 13 35.686 . . 1 . . . . 27 ILE CB . 25500 1 126 . 1 1 27 27 ILE N N 15 124.677 . . 1 . . . . 27 ILE N . 25500 1 127 . 1 1 28 28 LEU H H 1 9.228 . . 1 . . . . 28 LEU H . 25500 1 128 . 1 1 28 28 LEU C C 13 177.339 . . 1 . . . . 28 LEU C . 25500 1 129 . 1 1 28 28 LEU CA C 13 55.519 . . 1 . . . . 28 LEU CA . 25500 1 130 . 1 1 28 28 LEU CB C 13 42.701 . . 1 . . . . 28 LEU CB . 25500 1 131 . 1 1 28 28 LEU N N 15 128.468 . . 1 . . . . 28 LEU N . 25500 1 132 . 1 1 29 29 ASN H H 1 7.635 . . 1 . . . . 29 ASN H . 25500 1 133 . 1 1 29 29 ASN C C 13 173.562 . . 1 . . . . 29 ASN C . 25500 1 134 . 1 1 29 29 ASN CA C 13 54.146 . . 1 . . . . 29 ASN CA . 25500 1 135 . 1 1 29 29 ASN CB C 13 41.311 . . 1 . . . . 29 ASN CB . 25500 1 136 . 1 1 29 29 ASN N N 15 114.064 . . 1 . . . . 29 ASN N . 25500 1 137 . 1 1 30 30 MET H H 1 8.815 . . 1 . . . . 30 MET H . 25500 1 138 . 1 1 30 30 MET C C 13 174.647 . . 1 . . . . 30 MET C . 25500 1 139 . 1 1 30 30 MET CA C 13 55.161 . . 1 . . . . 30 MET CA . 25500 1 140 . 1 1 30 30 MET CB C 13 33.200 . . 1 . . . . 30 MET CB . 25500 1 141 . 1 1 30 30 MET N N 15 123.433 . . 1 . . . . 30 MET N . 25500 1 142 . 1 1 31 31 GLU H H 1 8.111 . . 1 . . . . 31 GLU H . 25500 1 143 . 1 1 31 31 GLU C C 13 176.754 . . 1 . . . . 31 GLU C . 25500 1 144 . 1 1 31 31 GLU CB C 13 31.225 . . 1 . . . . 31 GLU CB . 25500 1 145 . 1 1 31 31 GLU N N 15 121.336 . . 1 . . . . 31 GLU N . 25500 1 146 . 1 1 32 32 ASP H H 1 8.425 . . 1 . . . . 32 ASP H . 25500 1 147 . 1 1 32 32 ASP C C 13 176.421 . . 1 . . . . 32 ASP C . 25500 1 148 . 1 1 32 32 ASP CA C 13 56.525 . . 1 . . . . 32 ASP CA . 25500 1 149 . 1 1 32 32 ASP CB C 13 41.188 . . 1 . . . . 32 ASP CB . 25500 1 150 . 1 1 32 32 ASP N N 15 121.231 . . 1 . . . . 32 ASP N . 25500 1 151 . 1 1 33 33 ASP H H 1 8.253 . . 1 . . . . 33 ASP H . 25500 1 152 . 1 1 33 33 ASP C C 13 175.457 . . 1 . . . . 33 ASP C . 25500 1 153 . 1 1 33 33 ASP CA C 13 54.142 . . 1 . . . . 33 ASP CA . 25500 1 154 . 1 1 33 33 ASP N N 15 118.988 . . 1 . . . . 33 ASP N . 25500 1 155 . 1 1 34 34 SER H H 1 8.181 . . 1 . . . . 34 SER H . 25500 1 156 . 1 1 34 34 SER C C 13 174.943 . . 1 . . . . 34 SER C . 25500 1 157 . 1 1 34 34 SER CA C 13 59.230 . . 1 . . . . 34 SER CA . 25500 1 158 . 1 1 34 34 SER CB C 13 64.208 . . 1 . . . . 34 SER CB . 25500 1 159 . 1 1 34 34 SER N N 15 115.845 . . 1 . . . . 34 SER N . 25500 1 160 . 1 1 35 35 ASN H H 1 8.916 . . 1 . . . . 35 ASN H . 25500 1 161 . 1 1 35 35 ASN C C 13 174.627 . . 1 . . . . 35 ASN C . 25500 1 162 . 1 1 35 35 ASN CA C 13 54.179 . . 1 . . . . 35 ASN CA . 25500 1 163 . 1 1 35 35 ASN N N 15 119.377 . . 1 . . . . 35 ASN N . 25500 1 164 . 1 1 36 36 TRP H H 1 7.995 . . 1 . . . . 36 TRP H . 25500 1 165 . 1 1 36 36 TRP C C 13 174.973 . . 1 . . . . 36 TRP C . 25500 1 166 . 1 1 36 36 TRP CA C 13 56.053 . . 1 . . . . 36 TRP CA . 25500 1 167 . 1 1 36 36 TRP CB C 13 31.849 . . 1 . . . . 36 TRP CB . 25500 1 168 . 1 1 36 36 TRP N N 15 121.330 . . 1 . . . . 36 TRP N . 25500 1 169 . 1 1 37 37 TYR H H 1 8.970 . . 1 . . . . 37 TYR H . 25500 1 170 . 1 1 37 37 TYR C C 13 175.353 . . 1 . . . . 37 TYR C . 25500 1 171 . 1 1 37 37 TYR CA C 13 52.931 . . 1 . . . . 37 TYR CA . 25500 1 172 . 1 1 37 37 TYR CB C 13 39.784 . . 1 . . . . 37 TYR CB . 25500 1 173 . 1 1 37 37 TYR N N 15 120.595 . . 1 . . . . 37 TYR N . 25500 1 174 . 1 1 38 38 ARG H H 1 8.727 . . 1 . . . . 38 ARG H . 25500 1 175 . 1 1 38 38 ARG CA C 13 56.456 . . 1 . . . . 38 ARG CA . 25500 1 176 . 1 1 38 38 ARG CB C 13 31.579 . . 1 . . . . 38 ARG CB . 25500 1 177 . 1 1 38 38 ARG N N 15 121.299 . . 1 . . . . 38 ARG N . 25500 1 178 . 1 1 40 40 GLU C C 13 174.804 . . 1 . . . . 40 GLU C . 25500 1 179 . 1 1 40 40 GLU CA C 13 54.529 . . 1 . . . . 40 GLU CA . 25500 1 180 . 1 1 40 40 GLU CB C 13 34.197 . . 1 . . . . 40 GLU CB . 25500 1 181 . 1 1 41 41 LEU H H 1 8.923 . . 1 . . . . 41 LEU H . 25500 1 182 . 1 1 41 41 LEU C C 13 175.920 . . 1 . . . . 41 LEU C . 25500 1 183 . 1 1 41 41 LEU CA C 13 54.956 . . 1 . . . . 41 LEU CA . 25500 1 184 . 1 1 41 41 LEU CB C 13 45.970 . . 1 . . . . 41 LEU CB . 25500 1 185 . 1 1 41 41 LEU N N 15 125.829 . . 1 . . . . 41 LEU N . 25500 1 186 . 1 1 42 42 ASP H H 1 9.648 . . 1 . . . . 42 ASP H . 25500 1 187 . 1 1 42 42 ASP C C 13 175.764 . . 1 . . . . 42 ASP C . 25500 1 188 . 1 1 42 42 ASP CA C 13 55.560 . . 1 . . . . 42 ASP CA . 25500 1 189 . 1 1 42 42 ASP CB C 13 39.872 . . 1 . . . . 42 ASP CB . 25500 1 190 . 1 1 42 42 ASP N N 15 129.600 . . 1 . . . . 42 ASP N . 25500 1 191 . 1 1 43 43 GLY H H 1 9.159 . . 1 . . . . 43 GLY H . 25500 1 192 . 1 1 43 43 GLY C C 13 173.827 . . 1 . . . . 43 GLY C . 25500 1 193 . 1 1 43 43 GLY CA C 13 45.586 . . 1 . . . . 43 GLY CA . 25500 1 194 . 1 1 43 43 GLY N N 15 104.728 . . 1 . . . . 43 GLY N . 25500 1 195 . 1 1 44 44 LYS H H 1 7.928 . . 1 . . . . 44 LYS H . 25500 1 196 . 1 1 44 44 LYS C C 13 174.019 . . 1 . . . . 44 LYS C . 25500 1 197 . 1 1 44 44 LYS CA C 13 54.928 . . 1 . . . . 44 LYS CA . 25500 1 198 . 1 1 44 44 LYS CB C 13 34.663 . . 1 . . . . 44 LYS CB . 25500 1 199 . 1 1 44 44 LYS N N 15 122.517 . . 1 . . . . 44 LYS N . 25500 1 200 . 1 1 45 45 GLU H H 1 8.446 . . 1 . . . . 45 GLU H . 25500 1 201 . 1 1 45 45 GLU C C 13 177.013 . . 1 . . . . 45 GLU C . 25500 1 202 . 1 1 45 45 GLU CA C 13 53.851 . . 1 . . . . 45 GLU CA . 25500 1 203 . 1 1 45 45 GLU CB C 13 33.676 . . 1 . . . . 45 GLU CB . 25500 1 204 . 1 1 45 45 GLU N N 15 120.525 . . 1 . . . . 45 GLU N . 25500 1 205 . 1 1 46 46 GLY H H 1 8.853 . . 1 . . . . 46 GLY H . 25500 1 206 . 1 1 46 46 GLY C C 13 170.702 . . 1 . . . . 46 GLY C . 25500 1 207 . 1 1 46 46 GLY CA C 13 45.558 . . 1 . . . . 46 GLY CA . 25500 1 208 . 1 1 46 46 GLY N N 15 107.954 . . 1 . . . . 46 GLY N . 25500 1 209 . 1 1 47 47 LEU H H 1 9.254 . . 1 . . . . 47 LEU H . 25500 1 210 . 1 1 47 47 LEU C C 13 177.635 . . 1 . . . . 47 LEU C . 25500 1 211 . 1 1 47 47 LEU CA C 13 54.870 . . 1 . . . . 47 LEU CA . 25500 1 212 . 1 1 47 47 LEU CB C 13 44.585 . . 1 . . . . 47 LEU CB . 25500 1 213 . 1 1 47 47 LEU N N 15 120.499 . . 1 . . . . 47 LEU N . 25500 1 214 . 1 1 48 48 ILE H H 1 9.396 . . 1 . . . . 48 ILE H . 25500 1 215 . 1 1 48 48 ILE CA C 13 56.819 . . 1 . . . . 48 ILE CA . 25500 1 216 . 1 1 48 48 ILE CB C 13 40.990 . . 1 . . . . 48 ILE CB . 25500 1 217 . 1 1 48 48 ILE N N 15 112.545 . . 1 . . . . 48 ILE N . 25500 1 218 . 1 1 49 49 PRO C C 13 178.857 . . 1 . . . . 49 PRO C . 25500 1 219 . 1 1 49 49 PRO CA C 13 60.814 . . 1 . . . . 49 PRO CA . 25500 1 220 . 1 1 49 49 PRO CB C 13 30.180 . . 1 . . . . 49 PRO CB . 25500 1 221 . 1 1 50 50 SER H H 1 7.861 . . 1 . . . . 50 SER H . 25500 1 222 . 1 1 50 50 SER C C 13 175.154 . . 1 . . . . 50 SER C . 25500 1 223 . 1 1 50 50 SER CA C 13 60.438 . . 1 . . . . 50 SER CA . 25500 1 224 . 1 1 50 50 SER CB C 13 62.477 . . 1 . . . . 50 SER CB . 25500 1 225 . 1 1 50 50 SER N N 15 119.802 . . 1 . . . . 50 SER N . 25500 1 226 . 1 1 51 51 ASN H H 1 8.373 . . 1 . . . . 51 ASN H . 25500 1 227 . 1 1 51 51 ASN C C 13 175.842 . . 1 . . . . 51 ASN C . 25500 1 228 . 1 1 51 51 ASN CA C 13 53.682 . . 1 . . . . 51 ASN CA . 25500 1 229 . 1 1 51 51 ASN CB C 13 36.497 . . 1 . . . . 51 ASN CB . 25500 1 230 . 1 1 51 51 ASN N N 15 115.170 . . 1 . . . . 51 ASN N . 25500 1 231 . 1 1 52 52 TYR H H 1 7.704 . . 1 . . . . 52 TYR H . 25500 1 232 . 1 1 52 52 TYR C C 13 174.829 . . 1 . . . . 52 TYR C . 25500 1 233 . 1 1 52 52 TYR CA C 13 58.180 . . 1 . . . . 52 TYR CA . 25500 1 234 . 1 1 52 52 TYR CB C 13 38.967 . . 1 . . . . 52 TYR CB . 25500 1 235 . 1 1 52 52 TYR N N 15 119.037 . . 1 . . . . 52 TYR N . 25500 1 236 . 1 1 53 53 ILE H H 1 7.222 . . 1 . . . . 53 ILE H . 25500 1 237 . 1 1 53 53 ILE C C 13 173.815 . . 1 . . . . 53 ILE C . 25500 1 238 . 1 1 53 53 ILE CA C 13 58.531 . . 1 . . . . 53 ILE CA . 25500 1 239 . 1 1 53 53 ILE CB C 13 41.972 . . 1 . . . . 53 ILE CB . 25500 1 240 . 1 1 53 53 ILE N N 15 110.765 . . 1 . . . . 53 ILE N . 25500 1 241 . 1 1 54 54 GLU H H 1 8.745 . . 1 . . . . 54 GLU H . 25500 1 242 . 1 1 54 54 GLU C C 13 175.679 . . 1 . . . . 54 GLU C . 25500 1 243 . 1 1 54 54 GLU CA C 13 54.464 . . 1 . . . . 54 GLU CA . 25500 1 244 . 1 1 54 54 GLU CB C 13 32.931 . . 1 . . . . 54 GLU CB . 25500 1 245 . 1 1 54 54 GLU N N 15 120.331 . . 1 . . . . 54 GLU N . 25500 1 246 . 1 1 55 55 MET H H 1 8.986 . . 1 . . . . 55 MET H . 25500 1 247 . 1 1 55 55 MET C C 13 176.515 . . 1 . . . . 55 MET C . 25500 1 248 . 1 1 55 55 MET CA C 13 55.381 . . 1 . . . . 55 MET CA . 25500 1 249 . 1 1 55 55 MET CB C 13 31.743 . . 1 . . . . 55 MET CB . 25500 1 250 . 1 1 55 55 MET N N 15 125.190 . . 1 . . . . 55 MET N . 25500 1 251 . 1 1 56 56 LYS H H 1 8.665 . . 1 . . . . 56 LYS H . 25500 1 252 . 1 1 56 56 LYS CA C 13 56.078 . . 1 . . . . 56 LYS CA . 25500 1 253 . 1 1 56 56 LYS CB C 13 33.154 . . 1 . . . . 56 LYS CB . 25500 1 254 . 1 1 56 56 LYS N N 15 123.924 . . 1 . . . . 56 LYS N . 25500 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_drkN_SH3_free_and_bound_unfolded-like_in_the_presence_of_DnaK _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_drkN_SH3_free_and_bound_unfolded-like_in_the_presence_of_DnaK _Assigned_chem_shift_list.Entry_ID 25500 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 1' . . . 25500 2 2 '3D CBCA(CO)NH 1' . . . 25500 2 3 '3D HNCACB 1' . . . 25500 2 4 '3D HNCO 1' . . . 25500 2 5 '3D (HCA)CO(CA)NH 1' . . . 25500 2 6 '2D 1H-15N HSQC 2' . . . 25500 2 7 '3D CBCA(CO)NH 2' . . . 25500 2 8 '3D HNCACB 2' . . . 25500 2 9 '3D HNCO 2' . . . 25500 2 10 '3D (HCA)CO(CA)NH 2' . . . 25500 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 2 2 GLU C C 13 175.789 . . 1 . . . . 2 GLU C . 25500 2 2 . 2 1 2 2 GLU CA C 13 57.668 . . 1 . . . . 2 GLU CA . 25500 2 3 . 2 1 2 2 GLU CB C 13 30.573 . . 1 . . . . 2 GLU CB . 25500 2 4 . 2 1 3 3 ALA H H 1 8.491 . . 1 . . . . 3 ALA H . 25500 2 5 . 2 1 3 3 ALA C C 13 177.904 . . 1 . . . . 3 ALA C . 25500 2 6 . 2 1 3 3 ALA CA C 13 52.468 . . 1 . . . . 3 ALA CA . 25500 2 7 . 2 1 3 3 ALA CB C 13 19.311 . . 1 . . . . 3 ALA CB . 25500 2 8 . 2 1 3 3 ALA N N 15 125.900 . . 1 . . . . 3 ALA N . 25500 2 9 . 2 1 4 4 ILE H H 1 8.101 . . 1 . . . . 4 ILE H . 25500 2 10 . 2 1 4 4 ILE C C 13 175.876 . . 1 . . . . 4 ILE C . 25500 2 11 . 2 1 4 4 ILE CA C 13 60.876 . . 1 . . . . 4 ILE CA . 25500 2 12 . 2 1 4 4 ILE CB C 13 38.836 . . 1 . . . . 4 ILE CB . 25500 2 13 . 2 1 4 4 ILE N N 15 120.453 . . 1 . . . . 4 ILE N . 25500 2 14 . 2 1 5 5 ALA H H 1 8.349 . . 1 . . . . 5 ALA H . 25500 2 15 . 2 1 5 5 ALA C C 13 177.275 . . 1 . . . . 5 ALA C . 25500 2 16 . 2 1 5 5 ALA CA C 13 52.274 . . 1 . . . . 5 ALA CA . 25500 2 17 . 2 1 5 5 ALA CB C 13 19.276 . . 1 . . . . 5 ALA CB . 25500 2 18 . 2 1 5 5 ALA N N 15 128.497 . . 1 . . . . 5 ALA N . 25500 2 19 . 2 1 6 6 LYS H H 1 8.225 . . 1 . . . . 6 LYS H . 25500 2 20 . 2 1 6 6 LYS CA C 13 56.228 . . 1 . . . . 6 LYS CA . 25500 2 21 . 2 1 6 6 LYS CB C 13 33.262 . . 1 . . . . 6 LYS CB . 25500 2 22 . 2 1 6 6 LYS N N 15 121.020 . . 1 . . . . 6 LYS N . 25500 2 23 . 2 1 7 7 HIS C C 13 174.625 . . 1 . . . . 7 HIS C . 25500 2 24 . 2 1 7 7 HIS CA C 13 55.943 . . 1 . . . . 7 HIS CA . 25500 2 25 . 2 1 7 7 HIS CB C 13 30.358 . . 1 . . . . 7 HIS CB . 25500 2 26 . 2 1 8 8 ASP H H 1 8.214 . . 1 . . . . 8 ASP H . 25500 2 27 . 2 1 8 8 ASP C C 13 175.908 . . 1 . . . . 8 ASP C . 25500 2 28 . 2 1 8 8 ASP CA C 13 53.988 . . 1 . . . . 8 ASP CA . 25500 2 29 . 2 1 8 8 ASP CB C 13 41.183 . . 1 . . . . 8 ASP CB . 25500 2 30 . 2 1 8 8 ASP N N 15 121.408 . . 1 . . . . 8 ASP N . 25500 2 31 . 2 1 9 9 PHE H H 1 8.275 . . 1 . . . . 9 PHE H . 25500 2 32 . 2 1 9 9 PHE C C 13 175.864 . . 1 . . . . 9 PHE C . 25500 2 33 . 2 1 9 9 PHE CA C 13 58.025 . . 1 . . . . 9 PHE CA . 25500 2 34 . 2 1 9 9 PHE CB C 13 39.419 . . 1 . . . . 9 PHE CB . 25500 2 35 . 2 1 9 9 PHE N N 15 121.284 . . 1 . . . . 9 PHE N . 25500 2 36 . 2 1 10 10 SER H H 1 8.246 . . 1 . . . . 10 SER H . 25500 2 37 . 2 1 10 10 SER C C 13 174.155 . . 1 . . . . 10 SER C . 25500 2 38 . 2 1 10 10 SER CA C 13 58.518 . . 1 . . . . 10 SER CA . 25500 2 39 . 2 1 10 10 SER CB C 13 63.849 . . 1 . . . . 10 SER CB . 25500 2 40 . 2 1 10 10 SER N N 15 117.388 . . 1 . . . . 10 SER N . 25500 2 41 . 2 1 11 11 ALA H H 1 8.241 . . 1 . . . . 11 ALA H . 25500 2 42 . 2 1 11 11 ALA C C 13 177.863 . . 1 . . . . 11 ALA C . 25500 2 43 . 2 1 11 11 ALA CA C 13 52.731 . . 1 . . . . 11 ALA CA . 25500 2 44 . 2 1 11 11 ALA CB C 13 19.462 . . 1 . . . . 11 ALA CB . 25500 2 45 . 2 1 11 11 ALA N N 15 126.132 . . 1 . . . . 11 ALA N . 25500 2 46 . 2 1 12 12 THR H H 1 8.105 . . 1 . . . . 12 THR H . 25500 2 47 . 2 1 12 12 THR C C 13 174.497 . . 1 . . . . 12 THR C . 25500 2 48 . 2 1 12 12 THR CA C 13 61.690 . . 1 . . . . 12 THR CA . 25500 2 49 . 2 1 12 12 THR CB C 13 69.904 . . 1 . . . . 12 THR CB . 25500 2 50 . 2 1 12 12 THR N N 15 112.824 . . 1 . . . . 12 THR N . 25500 2 51 . 2 1 13 13 ALA H H 1 8.298 . . 1 . . . . 13 ALA H . 25500 2 52 . 2 1 13 13 ALA C C 13 177.716 . . 1 . . . . 13 ALA C . 25500 2 53 . 2 1 13 13 ALA CA C 13 52.862 . . 1 . . . . 13 ALA CA . 25500 2 54 . 2 1 13 13 ALA CB C 13 19.427 . . 1 . . . . 13 ALA CB . 25500 2 55 . 2 1 13 13 ALA N N 15 126.168 . . 1 . . . . 13 ALA N . 25500 2 56 . 2 1 14 14 ASP H H 1 8.263 . . 1 . . . . 14 ASP H . 25500 2 57 . 2 1 14 14 ASP C C 13 176.477 . . 1 . . . . 14 ASP C . 25500 2 58 . 2 1 14 14 ASP CA C 13 54.868 . . 1 . . . . 14 ASP CA . 25500 2 59 . 2 1 14 14 ASP CB C 13 41.127 . . 1 . . . . 14 ASP CB . 25500 2 60 . 2 1 14 14 ASP N N 15 119.490 . . 1 . . . . 14 ASP N . 25500 2 61 . 2 1 15 15 ASP H H 1 8.217 . . 1 . . . . 15 ASP H . 25500 2 62 . 2 1 15 15 ASP C C 13 176.928 . . 1 . . . . 15 ASP C . 25500 2 63 . 2 1 15 15 ASP CA C 13 54.856 . . 1 . . . . 15 ASP CA . 25500 2 64 . 2 1 15 15 ASP CB C 13 41.118 . . 1 . . . . 15 ASP CB . 25500 2 65 . 2 1 15 15 ASP N N 15 120.540 . . 1 . . . . 15 ASP N . 25500 2 66 . 2 1 16 16 GLU H H 1 8.337 . . 1 . . . . 16 GLU H . 25500 2 67 . 2 1 16 16 GLU C C 13 177.019 . . 1 . . . . 16 GLU C . 25500 2 68 . 2 1 16 16 GLU CA C 13 57.785 . . 1 . . . . 16 GLU CA . 25500 2 69 . 2 1 16 16 GLU CB C 13 29.876 . . 1 . . . . 16 GLU CB . 25500 2 70 . 2 1 16 16 GLU N N 15 121.000 . . 1 . . . . 16 GLU N . 25500 2 71 . 2 1 17 17 LEU H H 1 8.128 . . 1 . . . . 17 LEU H . 25500 2 72 . 2 1 17 17 LEU C C 13 178.382 . . 1 . . . . 17 LEU C . 25500 2 73 . 2 1 17 17 LEU CA C 13 56.385 . . 1 . . . . 17 LEU CA . 25500 2 74 . 2 1 17 17 LEU CB C 13 41.705 . . 1 . . . . 17 LEU CB . 25500 2 75 . 2 1 17 17 LEU N N 15 120.777 . . 1 . . . . 17 LEU N . 25500 2 76 . 2 1 18 18 SER H H 1 8.097 . . 1 . . . . 18 SER H . 25500 2 77 . 2 1 18 18 SER C C 13 175.354 . . 1 . . . . 18 SER C . 25500 2 78 . 2 1 18 18 SER CA C 13 59.860 . . 1 . . . . 18 SER CA . 25500 2 79 . 2 1 18 18 SER CB C 13 63.346 . . 1 . . . . 18 SER CB . 25500 2 80 . 2 1 18 18 SER N N 15 115.208 . . 1 . . . . 18 SER N . 25500 2 81 . 2 1 19 19 PHE H H 1 8.069 . . 1 . . . . 19 PHE H . 25500 2 82 . 2 1 19 19 PHE C C 13 176.498 . . 1 . . . . 19 PHE C . 25500 2 83 . 2 1 19 19 PHE CB C 13 38.854 . . 1 . . . . 19 PHE CB . 25500 2 84 . 2 1 19 19 PHE N N 15 121.585 . . 1 . . . . 19 PHE N . 25500 2 85 . 2 1 21 21 LYS C C 13 177.303 . . 1 . . . . 21 LYS C . 25500 2 86 . 2 1 21 21 LYS CA C 13 57.581 . . 1 . . . . 21 LYS CA . 25500 2 87 . 2 1 21 21 LYS CB C 13 32.818 . . 1 . . . . 21 LYS CB . 25500 2 88 . 2 1 22 22 THR H H 1 7.996 . . 1 . . . . 22 THR H . 25500 2 89 . 2 1 22 22 THR C C 13 174.924 . . 1 . . . . 22 THR C . 25500 2 90 . 2 1 22 22 THR CA C 13 63.159 . . 1 . . . . 22 THR CA . 25500 2 91 . 2 1 22 22 THR CB C 13 69.483 . . 1 . . . . 22 THR CB . 25500 2 92 . 2 1 22 22 THR N N 15 113.998 . . 1 . . . . 22 THR N . 25500 2 93 . 2 1 23 23 GLN H H 1 8.158 . . 1 . . . . 23 GLN H . 25500 2 94 . 2 1 23 23 GLN C C 13 176.246 . . 1 . . . . 23 GLN C . 25500 2 95 . 2 1 23 23 GLN CA C 13 56.461 . . 1 . . . . 23 GLN CA . 25500 2 96 . 2 1 23 23 GLN N N 15 122.057 . . 1 . . . . 23 GLN N . 25500 2 97 . 2 1 24 24 ILE H H 1 8.036 . . 1 . . . . 24 ILE H . 25500 2 98 . 2 1 24 24 ILE C C 13 176.337 . . 1 . . . . 24 ILE C . 25500 2 99 . 2 1 24 24 ILE CA C 13 61.712 . . 1 . . . . 24 ILE CA . 25500 2 100 . 2 1 24 24 ILE N N 15 121.535 . . 1 . . . . 24 ILE N . 25500 2 101 . 2 1 25 25 LEU H H 1 8.134 . . 1 . . . . 25 LEU H . 25500 2 102 . 2 1 25 25 LEU CA C 13 55.852 . . 1 . . . . 25 LEU CA . 25500 2 103 . 2 1 25 25 LEU N N 15 124.784 . . 1 . . . . 25 LEU N . 25500 2 104 . 2 1 26 26 LYS C C 13 176.606 . . 1 . . . . 26 LYS C . 25500 2 105 . 2 1 26 26 LYS CA C 13 55.125 . . 1 . . . . 26 LYS CA . 25500 2 106 . 2 1 26 26 LYS CB C 13 32.853 . . 1 . . . . 26 LYS CB . 25500 2 107 . 2 1 27 27 ILE H H 1 8.011 . . 1 . . . . 27 ILE H . 25500 2 108 . 2 1 27 27 ILE C C 13 176.395 . . 1 . . . . 27 ILE C . 25500 2 109 . 2 1 27 27 ILE CA C 13 61.509 . . 1 . . . . 27 ILE CA . 25500 2 110 . 2 1 27 27 ILE CB C 13 38.958 . . 1 . . . . 27 ILE CB . 25500 2 111 . 2 1 27 27 ILE N N 15 121.708 . . 1 . . . . 27 ILE N . 25500 2 112 . 2 1 28 28 LEU H H 1 8.242 . . 1 . . . . 28 LEU H . 25500 2 113 . 2 1 28 28 LEU C C 13 176.845 . . 1 . . . . 28 LEU C . 25500 2 114 . 2 1 28 28 LEU CA C 13 55.348 . . 1 . . . . 28 LEU CA . 25500 2 115 . 2 1 28 28 LEU CB C 13 42.411 . . 1 . . . . 28 LEU CB . 25500 2 116 . 2 1 28 28 LEU N N 15 125.003 . . 1 . . . . 28 LEU N . 25500 2 117 . 2 1 29 29 ASN H H 1 8.353 . . 1 . . . . 29 ASN H . 25500 2 118 . 2 1 29 29 ASN C C 13 175.174 . . 1 . . . . 29 ASN C . 25500 2 119 . 2 1 29 29 ASN CA C 13 53.941 . . 1 . . . . 29 ASN CA . 25500 2 120 . 2 1 29 29 ASN CB C 13 38.775 . . 1 . . . . 29 ASN CB . 25500 2 121 . 2 1 29 29 ASN N N 15 118.919 . . 1 . . . . 29 ASN N . 25500 2 122 . 2 1 30 30 MET H H 1 8.319 . . 1 . . . . 30 MET H . 25500 2 123 . 2 1 30 30 MET C C 13 176.341 . . 1 . . . . 30 MET C . 25500 2 124 . 2 1 30 30 MET CA C 13 55.880 . . 1 . . . . 30 MET CA . 25500 2 125 . 2 1 30 30 MET CB C 13 32.649 . . 1 . . . . 30 MET CB . 25500 2 126 . 2 1 30 30 MET N N 15 120.785 . . 1 . . . . 30 MET N . 25500 2 127 . 2 1 31 31 GLU H H 1 8.413 . . 1 . . . . 31 GLU H . 25500 2 128 . 2 1 31 31 GLU CA C 13 56.734 . . 1 . . . . 31 GLU CA . 25500 2 129 . 2 1 31 31 GLU CB C 13 30.217 . . 1 . . . . 31 GLU CB . 25500 2 130 . 2 1 31 31 GLU N N 15 120.789 . . 1 . . . . 31 GLU N . 25500 2 131 . 2 1 33 33 ASP C C 13 176.871 . . 1 . . . . 33 ASP C . 25500 2 132 . 2 1 33 33 ASP CA C 13 54.395 . . 1 . . . . 33 ASP CA . 25500 2 133 . 2 1 33 33 ASP CB C 13 41.107 . . 1 . . . . 33 ASP CB . 25500 2 134 . 2 1 34 34 SER H H 1 8.344 . . 1 . . . . 34 SER H . 25500 2 135 . 2 1 34 34 SER C C 13 174.941 . . 1 . . . . 34 SER C . 25500 2 136 . 2 1 34 34 SER CA C 13 59.640 . . 1 . . . . 34 SER CA . 25500 2 137 . 2 1 34 34 SER CB C 13 63.551 . . 1 . . . . 34 SER CB . 25500 2 138 . 2 1 34 34 SER N N 15 116.341 . . 1 . . . . 34 SER N . 25500 2 139 . 2 1 35 35 ASN H H 1 8.362 . . 1 . . . . 35 ASN H . 25500 2 140 . 2 1 35 35 ASN C C 13 175.368 . . 1 . . . . 35 ASN C . 25500 2 141 . 2 1 35 35 ASN CA C 13 53.794 . . 1 . . . . 35 ASN CA . 25500 2 142 . 2 1 35 35 ASN CB C 13 38.788 . . 1 . . . . 35 ASN CB . 25500 2 143 . 2 1 35 35 ASN N N 15 119.879 . . 1 . . . . 35 ASN N . 25500 2 144 . 2 1 36 36 TRP H H 1 7.867 . . 1 . . . . 36 TRP H . 25500 2 145 . 2 1 36 36 TRP C C 13 176.055 . . 1 . . . . 36 TRP C . 25500 2 146 . 2 1 36 36 TRP CA C 13 57.739 . . 1 . . . . 36 TRP CA . 25500 2 147 . 2 1 36 36 TRP CB C 13 29.463 . . 1 . . . . 36 TRP CB . 25500 2 148 . 2 1 36 36 TRP N N 15 120.693 . . 1 . . . . 36 TRP N . 25500 2 149 . 2 1 37 37 TYR H H 1 7.759 . . 1 . . . . 37 TYR H . 25500 2 150 . 2 1 37 37 TYR C C 13 175.484 . . 1 . . . . 37 TYR C . 25500 2 151 . 2 1 37 37 TYR CA C 13 58.437 . . 1 . . . . 37 TYR CA . 25500 2 152 . 2 1 37 37 TYR CB C 13 38.158 . . 1 . . . . 37 TYR CB . 25500 2 153 . 2 1 37 37 TYR N N 15 120.779 . . 1 . . . . 37 TYR N . 25500 2 154 . 2 1 38 38 ARG H H 1 7.763 . . 1 . . . . 38 ARG H . 25500 2 155 . 2 1 38 38 ARG C C 13 175.705 . . 1 . . . . 38 ARG C . 25500 2 156 . 2 1 38 38 ARG CA C 13 55.916 . . 1 . . . . 38 ARG CA . 25500 2 157 . 2 1 38 38 ARG CB C 13 30.782 . . 1 . . . . 38 ARG CB . 25500 2 158 . 2 1 38 38 ARG N N 15 122.858 . . 1 . . . . 38 ARG N . 25500 2 159 . 2 1 39 39 ALA H H 1 8.131 . . 1 . . . . 39 ALA H . 25500 2 160 . 2 1 39 39 ALA C C 13 178.068 . . 1 . . . . 39 ALA C . 25500 2 161 . 2 1 39 39 ALA CA C 13 53.280 . . 1 . . . . 39 ALA CA . 25500 2 162 . 2 1 39 39 ALA CB C 13 19.219 . . 1 . . . . 39 ALA CB . 25500 2 163 . 2 1 39 39 ALA N N 15 125.059 . . 1 . . . . 39 ALA N . 25500 2 164 . 2 1 40 40 GLU H H 1 8.414 . . 1 . . . . 40 GLU H . 25500 2 165 . 2 1 40 40 GLU C C 13 176.805 . . 1 . . . . 40 GLU C . 25500 2 166 . 2 1 40 40 GLU CA C 13 56.908 . . 1 . . . . 40 GLU CA . 25500 2 167 . 2 1 40 40 GLU CB C 13 29.948 . . 1 . . . . 40 GLU CB . 25500 2 168 . 2 1 40 40 GLU N N 15 119.282 . . 1 . . . . 40 GLU N . 25500 2 169 . 2 1 41 41 LEU H H 1 8.082 . . 1 . . . . 41 LEU H . 25500 2 170 . 2 1 41 41 LEU CA C 13 55.383 . . 1 . . . . 41 LEU CA . 25500 2 171 . 2 1 41 41 LEU CB C 13 42.286 . . 1 . . . . 41 LEU CB . 25500 2 172 . 2 1 41 41 LEU N N 15 121.974 . . 1 . . . . 41 LEU N . 25500 2 173 . 2 1 42 42 ASP C C 13 176.962 . . 1 . . . . 42 ASP C . 25500 2 174 . 2 1 42 42 ASP CA C 13 54.656 . . 1 . . . . 42 ASP CA . 25500 2 175 . 2 1 42 42 ASP CB C 13 41.297 . . 1 . . . . 42 ASP CB . 25500 2 176 . 2 1 43 43 GLY H H 1 8.347 . . 1 . . . . 43 GLY H . 25500 2 177 . 2 1 43 43 GLY C C 13 174.700 . . 1 . . . . 43 GLY C . 25500 2 178 . 2 1 43 43 GLY CA C 13 45.771 . . 1 . . . . 43 GLY CA . 25500 2 179 . 2 1 43 43 GLY N N 15 109.332 . . 1 . . . . 43 GLY N . 25500 2 180 . 2 1 44 44 LYS H H 1 8.135 . . 1 . . . . 44 LYS H . 25500 2 181 . 2 1 44 44 LYS C C 13 176.819 . . 1 . . . . 44 LYS C . 25500 2 182 . 2 1 44 44 LYS CA C 13 56.469 . . 1 . . . . 44 LYS CA . 25500 2 183 . 2 1 44 44 LYS CB C 13 32.919 . . 1 . . . . 44 LYS CB . 25500 2 184 . 2 1 44 44 LYS N N 15 120.462 . . 1 . . . . 44 LYS N . 25500 2 185 . 2 1 45 45 GLU H H 1 8.532 . . 1 . . . . 45 GLU H . 25500 2 186 . 2 1 45 45 GLU C C 13 176.962 . . 1 . . . . 45 GLU C . 25500 2 187 . 2 1 45 45 GLU CA C 13 57.157 . . 1 . . . . 45 GLU CA . 25500 2 188 . 2 1 45 45 GLU CB C 13 30.040 . . 1 . . . . 45 GLU CB . 25500 2 189 . 2 1 45 45 GLU N N 15 121.234 . . 1 . . . . 45 GLU N . 25500 2 190 . 2 1 46 46 GLY H H 1 8.375 . . 1 . . . . 46 GLY H . 25500 2 191 . 2 1 46 46 GLY C C 13 173.856 . . 1 . . . . 46 GLY C . 25500 2 192 . 2 1 46 46 GLY CA C 13 45.343 . . 1 . . . . 46 GLY CA . 25500 2 193 . 2 1 46 46 GLY N N 15 109.426 . . 1 . . . . 46 GLY N . 25500 2 194 . 2 1 47 47 LEU H H 1 7.977 . . 1 . . . . 47 LEU H . 25500 2 195 . 2 1 47 47 LEU C C 13 177.041 . . 1 . . . . 47 LEU C . 25500 2 196 . 2 1 47 47 LEU CA C 13 55.082 . . 1 . . . . 47 LEU CA . 25500 2 197 . 2 1 47 47 LEU CB C 13 42.438 . . 1 . . . . 47 LEU CB . 25500 2 198 . 2 1 47 47 LEU N N 15 121.348 . . 1 . . . . 47 LEU N . 25500 2 199 . 2 1 48 48 ILE H H 1 8.160 . . 1 . . . . 48 ILE H . 25500 2 200 . 2 1 48 48 ILE CA C 13 58.450 . . 1 . . . . 48 ILE CA . 25500 2 201 . 2 1 48 48 ILE CB C 13 38.634 . . 1 . . . . 48 ILE CB . 25500 2 202 . 2 1 48 48 ILE N N 15 123.355 . . 1 . . . . 48 ILE N . 25500 2 203 . 2 1 49 49 PRO C C 13 177.069 . . 1 . . . . 49 PRO C . 25500 2 204 . 2 1 49 49 PRO CA C 13 63.274 . . 1 . . . . 49 PRO CA . 25500 2 205 . 2 1 49 49 PRO CB C 13 32.215 . . 1 . . . . 49 PRO CB . 25500 2 206 . 2 1 50 50 SER H H 1 8.417 . . 1 . . . . 50 SER H . 25500 2 207 . 2 1 50 50 SER C C 13 176.070 . . 1 . . . . 50 SER C . 25500 2 208 . 2 1 50 50 SER CA C 13 59.165 . . 1 . . . . 50 SER CA . 25500 2 209 . 2 1 50 50 SER CB C 13 63.365 . . 1 . . . . 50 SER CB . 25500 2 210 . 2 1 50 50 SER N N 15 115.893 . . 1 . . . . 50 SER N . 25500 2 211 . 2 1 51 51 ASN H H 1 8.399 . . 1 . . . . 51 ASN H . 25500 2 212 . 2 1 51 51 ASN C C 13 174.771 . . 1 . . . . 51 ASN C . 25500 2 213 . 2 1 51 51 ASN CA C 13 53.161 . . 1 . . . . 51 ASN CA . 25500 2 214 . 2 1 51 51 ASN CB C 13 38.629 . . 1 . . . . 51 ASN CB . 25500 2 215 . 2 1 51 51 ASN N N 15 119.702 . . 1 . . . . 51 ASN N . 25500 2 216 . 2 1 52 52 TYR H H 1 8.031 . . 1 . . . . 52 TYR H . 25500 2 217 . 2 1 52 52 TYR C C 13 175.454 . . 1 . . . . 52 TYR C . 25500 2 218 . 2 1 52 52 TYR CA C 13 58.506 . . 1 . . . . 52 TYR CA . 25500 2 219 . 2 1 52 52 TYR CB C 13 38.730 . . 1 . . . . 52 TYR CB . 25500 2 220 . 2 1 52 52 TYR N N 15 120.601 . . 1 . . . . 52 TYR N . 25500 2 221 . 2 1 53 53 ILE H H 1 7.827 . . 1 . . . . 53 ILE H . 25500 2 222 . 2 1 53 53 ILE C C 13 175.546 . . 1 . . . . 53 ILE C . 25500 2 223 . 2 1 53 53 ILE CA C 13 60.899 . . 1 . . . . 53 ILE CA . 25500 2 224 . 2 1 53 53 ILE N N 15 123.317 . . 1 . . . . 53 ILE N . 25500 2 225 . 2 1 54 54 GLU H H 1 8.272 . . 1 . . . . 54 GLU H . 25500 2 226 . 2 1 54 54 GLU C C 13 176.295 . . 1 . . . . 54 GLU C . 25500 2 227 . 2 1 54 54 GLU CA C 13 56.561 . . 1 . . . . 54 GLU CA . 25500 2 228 . 2 1 54 54 GLU CB C 13 30.389 . . 1 . . . . 54 GLU CB . 25500 2 229 . 2 1 54 54 GLU N N 15 124.622 . . 1 . . . . 54 GLU N . 25500 2 230 . 2 1 55 55 MET H H 1 8.318 . . 1 . . . . 55 MET H . 25500 2 231 . 2 1 55 55 MET CA C 13 55.758 . . 1 . . . . 55 MET CA . 25500 2 232 . 2 1 55 55 MET CB C 13 32.724 . . 1 . . . . 55 MET CB . 25500 2 233 . 2 1 55 55 MET N N 15 122.526 . . 1 . . . . 55 MET N . 25500 2 234 . 2 1 56 56 LYS H H 1 8.300 . . 1 . . . . 56 LYS H . 25500 2 235 . 2 1 56 56 LYS CA C 13 56.253 . . 1 . . . . 56 LYS CA . 25500 2 236 . 2 1 56 56 LYS CB C 13 33.044 . . 1 . . . . 56 LYS CB . 25500 2 237 . 2 1 56 56 LYS N N 15 122.558 . . 1 . . . . 56 LYS N . 25500 2 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_drkN_SH3_bound_new_resonances_in_the_presence_of_DnaK _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_drkN_SH3_bound_new_resonances_in_the_presence_of_DnaK _Assigned_chem_shift_list.Entry_ID 25500 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 1' . . . 25500 3 2 '3D CBCA(CO)NH 1' . . . 25500 3 3 '3D HNCACB 1' . . . 25500 3 4 '3D HNCO 1' . . . 25500 3 5 '3D (HCA)CO(CA)NH 1' . . . 25500 3 6 '2D 1H-15N HSQC 2' . . . 25500 3 7 '3D CBCA(CO)NH 2' . . . 25500 3 8 '3D HNCACB 2' . . . 25500 3 9 '3D HNCO 2' . . . 25500 3 10 '3D (HCA)CO(CA)NH 2' . . . 25500 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 12 12 THR H H 1 8.109 . . 1 . . . . 12 THR H . 25500 3 2 . 1 1 12 12 THR N N 15 112.954 . . 1 . . . . 12 THR N . 25500 3 3 . 1 1 12 12 THR H H 1 8.129 . . 1 . . . . 12 THR H . 25500 3 4 . 1 1 12 12 THR N N 15 113.217 . . 1 . . . . 12 THR N . 25500 3 5 . 1 1 12 12 THR H H 1 8.130 . . 1 . . . . 12 THR H . 25500 3 6 . 1 1 12 12 THR N N 15 113.381 . . 1 . . . . 12 THR N . 25500 3 7 . 1 1 13 13 ALA H H 1 8.334 . . 1 . . . . 13 ALA H . 25500 3 8 . 1 1 13 13 ALA N N 15 126.414 . . 1 . . . . 13 ALA N . 25500 3 9 . 1 1 13 13 ALA H H 1 8.246 . . 1 . . . . 13 ALA H . 25500 3 10 . 1 1 13 13 ALA N N 15 126.394 . . 1 . . . . 13 ALA N . 25500 3 11 . 1 1 13 13 ALA H H 1 8.294 . . 1 . . . . 13 ALA H . 25500 3 12 . 1 1 13 13 ALA N N 15 126.393 . . 1 . . . . 13 ALA N . 25500 3 13 . 1 1 18 18 SER H H 1 8.050 . . 1 . . . . 18 SER H . 25500 3 14 . 1 1 18 18 SER CA C 13 59.750 . . 1 . . . . 18 SER CA . 25500 3 15 . 1 1 18 18 SER N N 15 115.176 . . 1 . . . . 18 SER N . 25500 3 16 . 1 1 28 28 LEU H H 1 8.229 . . 1 . . . . 28 LEU H . 25500 3 17 . 1 1 28 28 LEU N N 15 124.774 . . 1 . . . . 28 LEU N . 25500 3 18 . 1 1 34 34 SER H H 1 8.308 . . 1 . . . . 34 SER H . 25500 3 19 . 1 1 34 34 SER N N 15 116.222 . . 1 . . . . 34 SER N . 25500 3 20 . 1 1 36 36 TRP H H 1 7.852 . . 1 . . . . 36 TRP H . 25500 3 21 . 1 1 36 36 TRP N N 15 120.828 . . 1 . . . . 36 TRP N . 25500 3 22 . 1 1 37 37 TYR H H 1 7.710 . . 1 . . . . 37 TYR H . 25500 3 23 . 1 1 37 37 TYR CA C 13 58.170 . . 1 . . . . 37 TYR CA . 25500 3 24 . 1 1 37 37 TYR N N 15 120.547 . . 1 . . . . 37 TYR N . 25500 3 25 . 1 1 38 38 ARG H H 1 7.737 . . 1 . . . . 38 ARG H . 25500 3 26 . 1 1 38 38 ARG CA C 13 58.310 . . 1 . . . . 38 ARG CA . 25500 3 27 . 1 1 38 38 ARG N N 15 122.726 . . 1 . . . . 38 ARG N . 25500 3 28 . 1 1 38 38 ARG H H 1 7.747 . . 1 . . . . 38 ARG H . 25500 3 29 . 1 1 38 38 ARG N N 15 123.005 . . 1 . . . . 38 ARG N . 25500 3 30 . 1 1 39 39 ALA H H 1 8.138 . . 1 . . . . 39 ALA H . 25500 3 31 . 1 1 39 39 ALA N N 15 125.260 . . 1 . . . . 39 ALA N . 25500 3 32 . 1 1 40 40 GLU H H 1 8.419 . . 1 . . . . 40 GLU H . 25500 3 33 . 1 1 40 40 GLU N N 15 119.465 . . 1 . . . . 40 GLU N . 25500 3 34 . 1 1 41 41 LEU H H 1 8.106 . . 1 . . . . 41 LEU H . 25500 3 35 . 1 1 41 41 LEU N N 15 122.169 . . 1 . . . . 41 LEU N . 25500 3 36 . 1 1 48 48 ILE H H 1 8.169 . . 1 . . . . 48 ILE H . 25500 3 37 . 1 1 48 48 ILE N N 15 123.514 . . 1 . . . . 48 ILE N . 25500 3 38 . 1 1 53 53 ILE H H 1 7.835 . . 1 . . . . 53 ILE H . 25500 3 39 . 1 1 53 53 ILE N N 15 123.480 . . 1 . . . . 53 ILE N . 25500 3 40 . 1 1 54 54 GLU H H 1 8.204 . . 1 . . . . 54 GLU H . 25500 3 41 . 1 1 54 54 GLU N N 15 124.490 . . 1 . . . . 54 GLU N . 25500 3 42 . 1 1 54 54 GLU H H 1 8.227 . . 1 . . . . 54 GLU H . 25500 3 43 . 1 1 54 54 GLU N N 15 124.618 . . 1 . . . . 54 GLU N . 25500 3 stop_ save_