################################### # 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_folded _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_drkN_SH3_folded _Assigned_chem_shift_list.Entry_ID 25501 _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' . . . 25501 1 2 '3D CBCA(CO)NH 1' . . . 25501 1 3 '3D HNCACB 1' . . . 25501 1 4 '3D HNCO 1' . . . 25501 1 5 '3D (HCA)CO(CA)NH 1' . . . 25501 1 6 '2D 1H-15N HSQC 2' . . . 25501 1 7 '3D CBCA(CO)NH 2' . . . 25501 1 8 '3D HNCACB 2' . . . 25501 1 9 '3D HNCO 2' . . . 25501 1 10 '3D (HCA)CO(CA)NH 2' . . . 25501 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 13 173.424 . . 1 . . . . 1 MET C . 25501 1 2 . 1 1 1 1 MET CA C 13 55.631 . . 1 . . . . 1 MET CA . 25501 1 3 . 1 1 1 1 MET CB C 13 34.253 . . 1 . . . . 1 MET CB . 25501 1 4 . 1 1 2 2 GLU H H 1 8.806 . . 1 . . . . 2 GLU H . 25501 1 5 . 1 1 2 2 GLU C C 13 174.117 . . 1 . . . . 2 GLU C . 25501 1 6 . 1 1 2 2 GLU CA C 13 55.321 . . 1 . . . . 2 GLU CA . 25501 1 7 . 1 1 2 2 GLU CB C 13 33.852 . . 1 . . . . 2 GLU CB . 25501 1 8 . 1 1 2 2 GLU N N 15 124.439 . . 1 . . . . 2 GLU N . 25501 1 9 . 1 1 3 3 ALA H H 1 8.968 . . 1 . . . . 3 ALA H . 25501 1 10 . 1 1 3 3 ALA C C 13 174.383 . . 1 . . . . 3 ALA C . 25501 1 11 . 1 1 3 3 ALA CA C 13 50.393 . . 1 . . . . 3 ALA CA . 25501 1 12 . 1 1 3 3 ALA CB C 13 25.060 . . 1 . . . . 3 ALA CB . 25501 1 13 . 1 1 3 3 ALA N N 15 122.238 . . 1 . . . . 3 ALA N . 25501 1 14 . 1 1 4 4 ILE H H 1 8.834 . . 1 . . . . 4 ILE H . 25501 1 15 . 1 1 4 4 ILE C C 13 176.145 . . 1 . . . . 4 ILE C . 25501 1 16 . 1 1 4 4 ILE CA C 13 59.241 . . 1 . . . . 4 ILE CA . 25501 1 17 . 1 1 4 4 ILE CB C 13 40.881 . . 1 . . . . 4 ILE CB . 25501 1 18 . 1 1 4 4 ILE N N 15 119.085 . . 1 . . . . 4 ILE N . 25501 1 19 . 1 1 5 5 ALA H H 1 8.784 . . 1 . . . . 5 ALA H . 25501 1 20 . 1 1 5 5 ALA C C 13 178.984 . . 1 . . . . 5 ALA C . 25501 1 21 . 1 1 5 5 ALA CA C 13 52.929 . . 1 . . . . 5 ALA CA . 25501 1 22 . 1 1 5 5 ALA CB C 13 21.416 . . 1 . . . . 5 ALA CB . 25501 1 23 . 1 1 5 5 ALA N N 15 128.199 . . 1 . . . . 5 ALA N . 25501 1 24 . 1 1 6 6 LYS H H 1 9.411 . . 1 . . . . 6 LYS H . 25501 1 25 . 1 1 6 6 LYS C C 13 174.428 . . 1 . . . . 6 LYS C . 25501 1 26 . 1 1 6 6 LYS CA C 13 56.522 . . 1 . . . . 6 LYS CA . 25501 1 27 . 1 1 6 6 LYS CB C 13 33.370 . . 1 . . . . 6 LYS CB . 25501 1 28 . 1 1 6 6 LYS N N 15 126.017 . . 1 . . . . 6 LYS N . 25501 1 29 . 1 1 7 7 HIS H H 1 7.466 . . 1 . . . . 7 HIS H . 25501 1 30 . 1 1 7 7 HIS C C 13 173.003 . . 1 . . . . 7 HIS C . 25501 1 31 . 1 1 7 7 HIS CA C 13 53.688 . . 1 . . . . 7 HIS CA . 25501 1 32 . 1 1 7 7 HIS CB C 13 34.826 . . 1 . . . . 7 HIS CB . 25501 1 33 . 1 1 7 7 HIS N N 15 114.148 . . 1 . . . . 7 HIS N . 25501 1 34 . 1 1 8 8 ASP H H 1 8.532 . . 1 . . . . 8 ASP H . 25501 1 35 . 1 1 8 8 ASP C C 13 175.739 . . 1 . . . . 8 ASP C . 25501 1 36 . 1 1 8 8 ASP CA C 13 54.970 . . 1 . . . . 8 ASP CA . 25501 1 37 . 1 1 8 8 ASP CB C 13 41.822 . . 1 . . . . 8 ASP CB . 25501 1 38 . 1 1 8 8 ASP N N 15 119.272 . . 1 . . . . 8 ASP N . 25501 1 39 . 1 1 9 9 PHE H H 1 8.560 . . 1 . . . . 9 PHE H . 25501 1 40 . 1 1 9 9 PHE C C 13 173.645 . . 1 . . . . 9 PHE C . 25501 1 41 . 1 1 9 9 PHE CB C 13 42.816 . . 1 . . . . 9 PHE CB . 25501 1 42 . 1 1 9 9 PHE N N 15 121.342 . . 1 . . . . 9 PHE N . 25501 1 43 . 1 1 10 10 SER H H 1 7.636 . . 1 . . . . 10 SER H . 25501 1 44 . 1 1 10 10 SER C C 13 171.614 . . 1 . . . . 10 SER C . 25501 1 45 . 1 1 10 10 SER CA C 13 55.742 . . 1 . . . . 10 SER CA . 25501 1 46 . 1 1 10 10 SER CB C 13 63.459 . . 1 . . . . 10 SER CB . 25501 1 47 . 1 1 10 10 SER N N 15 123.632 . . 1 . . . . 10 SER N . 25501 1 48 . 1 1 11 11 ALA H H 1 8.267 . . 1 . . . . 11 ALA H . 25501 1 49 . 1 1 11 11 ALA C C 13 178.482 . . 1 . . . . 11 ALA C . 25501 1 50 . 1 1 11 11 ALA CA C 13 52.918 . . 1 . . . . 11 ALA CA . 25501 1 51 . 1 1 11 11 ALA CB C 13 20.870 . . 1 . . . . 11 ALA CB . 25501 1 52 . 1 1 11 11 ALA N N 15 127.512 . . 1 . . . . 11 ALA N . 25501 1 53 . 1 1 12 12 THR H H 1 9.101 . . 1 . . . . 12 THR H . 25501 1 54 . 1 1 12 12 THR C C 13 173.450 . . 1 . . . . 12 THR C . 25501 1 55 . 1 1 12 12 THR CA C 13 61.944 . . 1 . . . . 12 THR CA . 25501 1 56 . 1 1 12 12 THR CB C 13 70.219 . . 1 . . . . 12 THR CB . 25501 1 57 . 1 1 12 12 THR N N 15 113.731 . . 1 . . . . 12 THR N . 25501 1 58 . 1 1 13 13 ALA H H 1 7.539 . . 1 . . . . 13 ALA H . 25501 1 59 . 1 1 13 13 ALA C C 13 178.259 . . 1 . . . . 13 ALA C . 25501 1 60 . 1 1 13 13 ALA CA C 13 50.788 . . 1 . . . . 13 ALA CA . 25501 1 61 . 1 1 13 13 ALA CB C 13 22.354 . . 1 . . . . 13 ALA CB . 25501 1 62 . 1 1 13 13 ALA N N 15 124.066 . . 1 . . . . 13 ALA N . 25501 1 63 . 1 1 14 14 ASP H H 1 8.604 . . 1 . . . . 14 ASP H . 25501 1 64 . 1 1 14 14 ASP C C 13 176.100 . . 1 . . . . 14 ASP C . 25501 1 65 . 1 1 14 14 ASP CA C 13 56.685 . . 1 . . . . 14 ASP CA . 25501 1 66 . 1 1 14 14 ASP CB C 13 40.510 . . 1 . . . . 14 ASP CB . 25501 1 67 . 1 1 14 14 ASP N N 15 119.082 . . 1 . . . . 14 ASP N . 25501 1 68 . 1 1 15 15 ASP H H 1 8.250 . . 1 . . . . 15 ASP H . 25501 1 69 . 1 1 15 15 ASP C C 13 176.165 . . 1 . . . . 15 ASP C . 25501 1 70 . 1 1 15 15 ASP CA C 13 53.308 . . 1 . . . . 15 ASP CA . 25501 1 71 . 1 1 15 15 ASP CB C 13 40.106 . . 1 . . . . 15 ASP CB . 25501 1 72 . 1 1 15 15 ASP N N 15 114.675 . . 1 . . . . 15 ASP N . 25501 1 73 . 1 1 16 16 GLU H H 1 7.415 . . 1 . . . . 16 GLU H . 25501 1 74 . 1 1 16 16 GLU C C 13 175.207 . . 1 . . . . 16 GLU C . 25501 1 75 . 1 1 16 16 GLU CA C 13 55.413 . . 1 . . . . 16 GLU CA . 25501 1 76 . 1 1 16 16 GLU CB C 13 33.301 . . 1 . . . . 16 GLU CB . 25501 1 77 . 1 1 16 16 GLU N N 15 119.371 . . 1 . . . . 16 GLU N . 25501 1 78 . 1 1 17 17 LEU H H 1 8.546 . . 1 . . . . 17 LEU H . 25501 1 79 . 1 1 17 17 LEU C C 13 174.398 . . 1 . . . . 17 LEU C . 25501 1 80 . 1 1 17 17 LEU CA C 13 53.614 . . 1 . . . . 17 LEU CA . 25501 1 81 . 1 1 17 17 LEU CB C 13 45.416 . . 1 . . . . 17 LEU CB . 25501 1 82 . 1 1 17 17 LEU N N 15 124.678 . . 1 . . . . 17 LEU N . 25501 1 83 . 1 1 18 18 SER H H 1 7.865 . . 1 . . . . 18 SER H . 25501 1 84 . 1 1 18 18 SER C C 13 173.799 . . 1 . . . . 18 SER C . 25501 1 85 . 1 1 18 18 SER CA C 13 58.899 . . 1 . . . . 18 SER CA . 25501 1 86 . 1 1 18 18 SER CB C 13 64.590 . . 1 . . . . 18 SER CB . 25501 1 87 . 1 1 18 18 SER N N 15 117.601 . . 1 . . . . 18 SER N . 25501 1 88 . 1 1 19 19 PHE H H 1 8.675 . . 1 . . . . 19 PHE H . 25501 1 89 . 1 1 19 19 PHE CA C 13 56.910 . . 1 . . . . 19 PHE CA . 25501 1 90 . 1 1 19 19 PHE CB C 13 40.744 . . 1 . . . . 19 PHE CB . 25501 1 91 . 1 1 19 19 PHE N N 15 114.678 . . 1 . . . . 19 PHE N . 25501 1 92 . 1 1 20 20 ARG H H 1 9.414 . . 1 . . . . 20 ARG H . 25501 1 93 . 1 1 20 20 ARG C C 13 175.863 . . 1 . . . . 20 ARG C . 25501 1 94 . 1 1 20 20 ARG CA C 13 53.221 . . 1 . . . . 20 ARG CA . 25501 1 95 . 1 1 20 20 ARG CB C 13 33.218 . . 1 . . . . 20 ARG CB . 25501 1 96 . 1 1 20 20 ARG N N 15 119.286 . . 1 . . . . 20 ARG N . 25501 1 97 . 1 1 21 21 LYS H H 1 9.229 . . 1 . . . . 21 LYS H . 25501 1 98 . 1 1 21 21 LYS C C 13 177.378 . . 1 . . . . 21 LYS C . 25501 1 99 . 1 1 21 21 LYS CA C 13 58.174 . . 1 . . . . 21 LYS CA . 25501 1 100 . 1 1 21 21 LYS N N 15 120.445 . . 1 . . . . 21 LYS N . 25501 1 101 . 1 1 22 22 THR H H 1 8.810 . . 1 . . . . 22 THR H . 25501 1 102 . 1 1 22 22 THR C C 13 173.446 . . 1 . . . . 22 THR C . 25501 1 103 . 1 1 22 22 THR CA C 13 66.488 . . 1 . . . . 22 THR CA . 25501 1 104 . 1 1 22 22 THR CB C 13 69.331 . . 1 . . . . 22 THR CB . 25501 1 105 . 1 1 22 22 THR N N 15 117.101 . . 1 . . . . 22 THR N . 25501 1 106 . 1 1 23 23 GLN H H 1 8.191 . . 1 . . . . 23 GLN H . 25501 1 107 . 1 1 23 23 GLN C C 13 174.219 . . 1 . . . . 23 GLN C . 25501 1 108 . 1 1 23 23 GLN N N 15 120.727 . . 1 . . . . 23 GLN N . 25501 1 109 . 1 1 24 24 ILE H H 1 8.187 . . 1 . . . . 24 ILE H . 25501 1 110 . 1 1 24 24 ILE C C 13 175.762 . . 1 . . . . 24 ILE C . 25501 1 111 . 1 1 24 24 ILE CA C 13 59.734 . . 1 . . . . 24 ILE CA . 25501 1 112 . 1 1 24 24 ILE N N 15 120.495 . . 1 . . . . 24 ILE N . 25501 1 113 . 1 1 25 25 LEU H H 1 9.087 . . 1 . . . . 25 LEU H . 25501 1 114 . 1 1 25 25 LEU CA C 13 54.017 . . 1 . . . . 25 LEU CA . 25501 1 115 . 1 1 25 25 LEU CB C 13 44.742 . . 1 . . . . 25 LEU CB . 25501 1 116 . 1 1 25 25 LEU N N 15 127.996 . . 1 . . . . 25 LEU N . 25501 1 117 . 1 1 26 26 LYS H H 1 8.236 . . 1 . . . . 26 LYS H . 25501 1 118 . 1 1 26 26 LYS CA C 13 55.413 . . 1 . . . . 26 LYS CA . 25501 1 119 . 1 1 26 26 LYS CB C 13 33.279 . . 1 . . . . 26 LYS CB . 25501 1 120 . 1 1 26 26 LYS N N 15 121.979 . . 1 . . . . 26 LYS N . 25501 1 121 . 1 1 27 27 ILE H H 1 8.549 . . 1 . . . . 27 ILE H . 25501 1 122 . 1 1 27 27 ILE C C 13 175.685 . . 1 . . . . 27 ILE C . 25501 1 123 . 1 1 27 27 ILE CA C 13 59.220 . . 1 . . . . 27 ILE CA . 25501 1 124 . 1 1 27 27 ILE CB C 13 35.551 . . 1 . . . . 27 ILE CB . 25501 1 125 . 1 1 27 27 ILE N N 15 124.704 . . 1 . . . . 27 ILE N . 25501 1 126 . 1 1 28 28 LEU H H 1 9.230 . . 1 . . . . 28 LEU H . 25501 1 127 . 1 1 28 28 LEU C C 13 177.367 . . 1 . . . . 28 LEU C . 25501 1 128 . 1 1 28 28 LEU CA C 13 55.487 . . 1 . . . . 28 LEU CA . 25501 1 129 . 1 1 28 28 LEU CB C 13 42.739 . . 1 . . . . 28 LEU CB . 25501 1 130 . 1 1 28 28 LEU N N 15 128.564 . . 1 . . . . 28 LEU N . 25501 1 131 . 1 1 29 29 ASN H H 1 7.639 . . 1 . . . . 29 ASN H . 25501 1 132 . 1 1 29 29 ASN C C 13 173.555 . . 1 . . . . 29 ASN C . 25501 1 133 . 1 1 29 29 ASN CA C 13 54.150 . . 1 . . . . 29 ASN CA . 25501 1 134 . 1 1 29 29 ASN CB C 13 41.359 . . 1 . . . . 29 ASN CB . 25501 1 135 . 1 1 29 29 ASN N N 15 114.092 . . 1 . . . . 29 ASN N . 25501 1 136 . 1 1 30 30 MET H H 1 8.813 . . 1 . . . . 30 MET H . 25501 1 137 . 1 1 30 30 MET C C 13 174.746 . . 1 . . . . 30 MET C . 25501 1 138 . 1 1 30 30 MET CA C 13 55.084 . . 1 . . . . 30 MET CA . 25501 1 139 . 1 1 30 30 MET CB C 13 33.202 . . 1 . . . . 30 MET CB . 25501 1 140 . 1 1 30 30 MET N N 15 123.455 . . 1 . . . . 30 MET N . 25501 1 141 . 1 1 31 31 GLU H H 1 8.110 . . 1 . . . . 31 GLU H . 25501 1 142 . 1 1 31 31 GLU C C 13 176.743 . . 1 . . . . 31 GLU C . 25501 1 143 . 1 1 31 31 GLU CA C 13 56.490 . . 1 . . . . 31 GLU CA . 25501 1 144 . 1 1 31 31 GLU CB C 13 31.323 . . 1 . . . . 31 GLU CB . 25501 1 145 . 1 1 31 31 GLU N N 15 121.367 . . 1 . . . . 31 GLU N . 25501 1 146 . 1 1 32 32 ASP H H 1 8.429 . . 1 . . . . 32 ASP H . 25501 1 147 . 1 1 32 32 ASP C C 13 176.495 . . 1 . . . . 32 ASP C . 25501 1 148 . 1 1 32 32 ASP CB C 13 40.869 . . 1 . . . . 32 ASP CB . 25501 1 149 . 1 1 32 32 ASP N N 15 121.302 . . 1 . . . . 32 ASP N . 25501 1 150 . 1 1 33 33 ASP H H 1 8.253 . . 1 . . . . 33 ASP H . 25501 1 151 . 1 1 33 33 ASP C C 13 175.442 . . 1 . . . . 33 ASP C . 25501 1 152 . 1 1 33 33 ASP CA C 13 54.139 . . 1 . . . . 33 ASP CA . 25501 1 153 . 1 1 33 33 ASP CB C 13 42.152 . . 1 . . . . 33 ASP CB . 25501 1 154 . 1 1 33 33 ASP N N 15 118.919 . . 1 . . . . 33 ASP N . 25501 1 155 . 1 1 34 34 SER H H 1 8.178 . . 1 . . . . 34 SER H . 25501 1 156 . 1 1 34 34 SER C C 13 174.946 . . 1 . . . . 34 SER C . 25501 1 157 . 1 1 34 34 SER CA C 13 59.225 . . 1 . . . . 34 SER CA . 25501 1 158 . 1 1 34 34 SER CB C 13 64.154 . . 1 . . . . 34 SER CB . 25501 1 159 . 1 1 34 34 SER N N 15 115.906 . . 1 . . . . 34 SER N . 25501 1 160 . 1 1 35 35 ASN H H 1 8.915 . . 1 . . . . 35 ASN H . 25501 1 161 . 1 1 35 35 ASN C C 13 174.643 . . 1 . . . . 35 ASN C . 25501 1 162 . 1 1 35 35 ASN CA C 13 54.092 . . 1 . . . . 35 ASN CA . 25501 1 163 . 1 1 35 35 ASN CB C 13 39.670 . . 1 . . . . 35 ASN CB . 25501 1 164 . 1 1 35 35 ASN N N 15 119.430 . . 1 . . . . 35 ASN N . 25501 1 165 . 1 1 36 36 TRP H H 1 7.998 . . 1 . . . . 36 TRP H . 25501 1 166 . 1 1 36 36 TRP C C 13 174.990 . . 1 . . . . 36 TRP C . 25501 1 167 . 1 1 36 36 TRP CA C 13 56.057 . . 1 . . . . 36 TRP CA . 25501 1 168 . 1 1 36 36 TRP CB C 13 31.912 . . 1 . . . . 36 TRP CB . 25501 1 169 . 1 1 36 36 TRP N N 15 121.409 . . 1 . . . . 36 TRP N . 25501 1 170 . 1 1 37 37 TYR H H 1 8.975 . . 1 . . . . 37 TYR H . 25501 1 171 . 1 1 37 37 TYR C C 13 175.289 . . 1 . . . . 37 TYR C . 25501 1 172 . 1 1 37 37 TYR CA C 13 52.976 . . 1 . . . . 37 TYR CA . 25501 1 173 . 1 1 37 37 TYR CB C 13 39.785 . . 1 . . . . 37 TYR CB . 25501 1 174 . 1 1 37 37 TYR N N 15 120.632 . . 1 . . . . 37 TYR N . 25501 1 175 . 1 1 38 38 ARG H H 1 8.732 . . 1 . . . . 38 ARG H . 25501 1 176 . 1 1 38 38 ARG CA C 13 56.442 . . 1 . . . . 38 ARG CA . 25501 1 177 . 1 1 38 38 ARG CB C 13 31.448 . . 1 . . . . 38 ARG CB . 25501 1 178 . 1 1 38 38 ARG N N 15 121.321 . . 1 . . . . 38 ARG N . 25501 1 179 . 1 1 39 39 ALA H H 1 9.566 . . 1 . . . . 39 ALA H . 25501 1 180 . 1 1 39 39 ALA C C 13 173.346 . . 1 . . . . 39 ALA C . 25501 1 181 . 1 1 39 39 ALA CA C 13 50.846 . . 1 . . . . 39 ALA CA . 25501 1 182 . 1 1 39 39 ALA N N 15 131.356 . . 1 . . . . 39 ALA N . 25501 1 183 . 1 1 40 40 GLU H H 1 8.944 . . 1 . . . . 40 GLU H . 25501 1 184 . 1 1 40 40 GLU C C 13 174.862 . . 1 . . . . 40 GLU C . 25501 1 185 . 1 1 40 40 GLU CA C 13 54.615 . . 1 . . . . 40 GLU CA . 25501 1 186 . 1 1 40 40 GLU CB C 13 34.137 . . 1 . . . . 40 GLU CB . 25501 1 187 . 1 1 40 40 GLU N N 15 118.410 . . 1 . . . . 40 GLU N . 25501 1 188 . 1 1 41 41 LEU H H 1 8.927 . . 1 . . . . 41 LEU H . 25501 1 189 . 1 1 41 41 LEU C C 13 175.914 . . 1 . . . . 41 LEU C . 25501 1 190 . 1 1 41 41 LEU CA C 13 54.881 . . 1 . . . . 41 LEU CA . 25501 1 191 . 1 1 41 41 LEU CB C 13 45.890 . . 1 . . . . 41 LEU CB . 25501 1 192 . 1 1 41 41 LEU N N 15 125.878 . . 1 . . . . 41 LEU N . 25501 1 193 . 1 1 42 42 ASP H H 1 9.649 . . 1 . . . . 42 ASP H . 25501 1 194 . 1 1 42 42 ASP C C 13 175.740 . . 1 . . . . 42 ASP C . 25501 1 195 . 1 1 42 42 ASP CA C 13 55.562 . . 1 . . . . 42 ASP CA . 25501 1 196 . 1 1 42 42 ASP CB C 13 39.959 . . 1 . . . . 42 ASP CB . 25501 1 197 . 1 1 42 42 ASP N N 15 129.624 . . 1 . . . . 42 ASP N . 25501 1 198 . 1 1 43 43 GLY H H 1 9.162 . . 1 . . . . 43 GLY H . 25501 1 199 . 1 1 43 43 GLY CA C 13 45.547 . . 1 . . . . 43 GLY CA . 25501 1 200 . 1 1 43 43 GLY N N 15 104.770 . . 1 . . . . 43 GLY N . 25501 1 201 . 1 1 44 44 LYS H H 1 7.929 . . 1 . . . . 44 LYS H . 25501 1 202 . 1 1 44 44 LYS CA C 13 54.919 . . 1 . . . . 44 LYS CA . 25501 1 203 . 1 1 44 44 LYS CB C 13 34.684 . . 1 . . . . 44 LYS CB . 25501 1 204 . 1 1 44 44 LYS N N 15 122.571 . . 1 . . . . 44 LYS N . 25501 1 205 . 1 1 45 45 GLU H H 1 8.452 . . 1 . . . . 45 GLU H . 25501 1 206 . 1 1 45 45 GLU C C 13 177.042 . . 1 . . . . 45 GLU C . 25501 1 207 . 1 1 45 45 GLU CA C 13 53.774 . . 1 . . . . 45 GLU CA . 25501 1 208 . 1 1 45 45 GLU CB C 13 33.745 . . 1 . . . . 45 GLU CB . 25501 1 209 . 1 1 45 45 GLU N N 15 120.575 . . 1 . . . . 45 GLU N . 25501 1 210 . 1 1 46 46 GLY H H 1 8.854 . . 1 . . . . 46 GLY H . 25501 1 211 . 1 1 46 46 GLY CA C 13 45.642 . . 1 . . . . 46 GLY CA . 25501 1 212 . 1 1 46 46 GLY N N 15 107.995 . . 1 . . . . 46 GLY N . 25501 1 213 . 1 1 47 47 LEU H H 1 9.254 . . 1 . . . . 47 LEU H . 25501 1 214 . 1 1 47 47 LEU C C 13 177.683 . . 1 . . . . 47 LEU C . 25501 1 215 . 1 1 47 47 LEU CA C 13 54.757 . . 1 . . . . 47 LEU CA . 25501 1 216 . 1 1 47 47 LEU CB C 13 44.600 . . 1 . . . . 47 LEU CB . 25501 1 217 . 1 1 47 47 LEU N N 15 120.589 . . 1 . . . . 47 LEU N . 25501 1 218 . 1 1 48 48 ILE H H 1 9.398 . . 1 . . . . 48 ILE H . 25501 1 219 . 1 1 48 48 ILE CA C 13 56.777 . . 1 . . . . 48 ILE CA . 25501 1 220 . 1 1 48 48 ILE CB C 13 41.062 . . 1 . . . . 48 ILE CB . 25501 1 221 . 1 1 48 48 ILE N N 15 112.583 . . 1 . . . . 48 ILE N . 25501 1 222 . 1 1 49 49 PRO C C 13 178.866 . . 1 . . . . 49 PRO C . 25501 1 223 . 1 1 49 49 PRO CA C 13 60.896 . . 1 . . . . 49 PRO CA . 25501 1 224 . 1 1 49 49 PRO CB C 13 30.185 . . 1 . . . . 49 PRO CB . 25501 1 225 . 1 1 50 50 SER H H 1 7.861 . . 1 . . . . 50 SER H . 25501 1 226 . 1 1 50 50 SER C C 13 175.164 . . 1 . . . . 50 SER C . 25501 1 227 . 1 1 50 50 SER CA C 13 60.427 . . 1 . . . . 50 SER CA . 25501 1 228 . 1 1 50 50 SER CB C 13 62.392 . . 1 . . . . 50 SER CB . 25501 1 229 . 1 1 50 50 SER N N 15 119.798 . . 1 . . . . 50 SER N . 25501 1 230 . 1 1 51 51 ASN H H 1 8.362 . . 1 . . . . 51 ASN H . 25501 1 231 . 1 1 51 51 ASN C C 13 175.860 . . 1 . . . . 51 ASN C . 25501 1 232 . 1 1 51 51 ASN CA C 13 53.684 . . 1 . . . . 51 ASN CA . 25501 1 233 . 1 1 51 51 ASN CB C 13 36.525 . . 1 . . . . 51 ASN CB . 25501 1 234 . 1 1 51 51 ASN N N 15 115.239 . . 1 . . . . 51 ASN N . 25501 1 235 . 1 1 52 52 TYR H H 1 7.708 . . 1 . . . . 52 TYR H . 25501 1 236 . 1 1 52 52 TYR C C 13 174.983 . . 1 . . . . 52 TYR C . 25501 1 237 . 1 1 52 52 TYR CA C 13 58.521 . . 1 . . . . 52 TYR CA . 25501 1 238 . 1 1 52 52 TYR CB C 13 38.989 . . 1 . . . . 52 TYR CB . 25501 1 239 . 1 1 52 52 TYR N N 15 119.047 . . 1 . . . . 52 TYR N . 25501 1 240 . 1 1 53 53 ILE H H 1 7.227 . . 1 . . . . 53 ILE H . 25501 1 241 . 1 1 53 53 ILE C C 13 173.802 . . 1 . . . . 53 ILE C . 25501 1 242 . 1 1 53 53 ILE CA C 13 58.547 . . 1 . . . . 53 ILE CA . 25501 1 243 . 1 1 53 53 ILE CB C 13 42.083 . . 1 . . . . 53 ILE CB . 25501 1 244 . 1 1 53 53 ILE N N 15 110.779 . . 1 . . . . 53 ILE N . 25501 1 245 . 1 1 54 54 GLU H H 1 8.747 . . 1 . . . . 54 GLU H . 25501 1 246 . 1 1 54 54 GLU C C 13 175.677 . . 1 . . . . 54 GLU C . 25501 1 247 . 1 1 54 54 GLU CA C 13 54.243 . . 1 . . . . 54 GLU CA . 25501 1 248 . 1 1 54 54 GLU CB C 13 33.203 . . 1 . . . . 54 GLU CB . 25501 1 249 . 1 1 54 54 GLU N N 15 120.373 . . 1 . . . . 54 GLU N . 25501 1 250 . 1 1 55 55 MET H H 1 8.989 . . 1 . . . . 55 MET H . 25501 1 251 . 1 1 55 55 MET C C 13 176.526 . . 1 . . . . 55 MET C . 25501 1 252 . 1 1 55 55 MET CA C 13 55.387 . . 1 . . . . 55 MET CA . 25501 1 253 . 1 1 55 55 MET CB C 13 31.820 . . 1 . . . . 55 MET CB . 25501 1 254 . 1 1 55 55 MET N N 15 125.248 . . 1 . . . . 55 MET N . 25501 1 255 . 1 1 56 56 LYS H H 1 8.667 . . 1 . . . . 56 LYS H . 25501 1 256 . 1 1 56 56 LYS C C 13 175.892 . . 1 . . . . 56 LYS C . 25501 1 257 . 1 1 56 56 LYS CA C 13 56.651 . . 1 . . . . 56 LYS CA . 25501 1 258 . 1 1 56 56 LYS CB C 13 33.009 . . 1 . . . . 56 LYS CB . 25501 1 259 . 1 1 56 56 LYS N N 15 123.964 . . 1 . . . . 56 LYS N . 25501 1 260 . 1 1 57 57 ASN H H 1 8.514 . . 1 . . . . 57 ASN H . 25501 1 261 . 1 1 57 57 ASN C C 13 174.442 . . 1 . . . . 57 ASN C . 25501 1 262 . 1 1 57 57 ASN CA C 13 53.205 . . 1 . . . . 57 ASN CA . 25501 1 263 . 1 1 57 57 ASN CB C 13 39.360 . . 1 . . . . 57 ASN CB . 25501 1 264 . 1 1 57 57 ASN N N 15 121.075 . . 1 . . . . 57 ASN N . 25501 1 265 . 1 1 58 58 HIS H H 1 8.220 . . 1 . . . . 58 HIS H . 25501 1 266 . 1 1 58 58 HIS C C 13 173.729 . . 1 . . . . 58 HIS C . 25501 1 267 . 1 1 58 58 HIS CA C 13 55.817 . . 1 . . . . 58 HIS CA . 25501 1 268 . 1 1 58 58 HIS CB C 13 30.535 . . 1 . . . . 58 HIS CB . 25501 1 269 . 1 1 58 58 HIS N N 15 119.003 . . 1 . . . . 58 HIS N . 25501 1 270 . 1 1 59 59 ASP H H 1 8.207 . . 1 . . . . 59 ASP H . 25501 1 271 . 1 1 59 59 ASP C C 13 175.008 . . 1 . . . . 59 ASP C . 25501 1 272 . 1 1 59 59 ASP CA C 13 55.920 . . 1 . . . . 59 ASP CA . 25501 1 273 . 1 1 59 59 ASP CB C 13 42.152 . . 1 . . . . 59 ASP CB . 25501 1 274 . 1 1 59 59 ASP N N 15 127.026 . . 1 . . . . 59 ASP N . 25501 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_unfolded _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_drkN_SH3_unfolded _Assigned_chem_shift_list.Entry_ID 25501 _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' . . . 25501 2 2 '3D CBCA(CO)NH 1' . . . 25501 2 3 '3D HNCACB 1' . . . 25501 2 4 '3D HNCO 1' . . . 25501 2 5 '3D (HCA)CO(CA)NH 1' . . . 25501 2 6 '2D 1H-15N HSQC 2' . . . 25501 2 7 '3D CBCA(CO)NH 2' . . . 25501 2 8 '3D HNCACB 2' . . . 25501 2 9 '3D HNCO 2' . . . 25501 2 10 '3D (HCA)CO(CA)NH 2' . . . 25501 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 13 175.754 . . 1 . . . . 2 GLU C . 25501 2 2 . 2 1 2 2 GLU CA C 13 56.394 . . 1 . . . . 2 GLU CA . 25501 2 3 . 2 1 2 2 GLU CB C 13 30.555 . . 1 . . . . 2 GLU CB . 25501 2 4 . 2 1 3 3 ALA H H 1 8.497 . . 1 . . . . 3 ALA H . 25501 2 5 . 2 1 3 3 ALA C C 13 177.431 . . 1 . . . . 3 ALA C . 25501 2 6 . 2 1 3 3 ALA CA C 13 52.500 . . 1 . . . . 3 ALA CA . 25501 2 7 . 2 1 3 3 ALA CB C 13 19.224 . . 1 . . . . 3 ALA CB . 25501 2 8 . 2 1 3 3 ALA N N 15 125.961 . . 1 . . . . 3 ALA N . 25501 2 9 . 2 1 4 4 ILE H H 1 8.100 . . 1 . . . . 4 ILE H . 25501 2 10 . 2 1 4 4 ILE C C 13 175.881 . . 1 . . . . 4 ILE C . 25501 2 11 . 2 1 4 4 ILE CA C 13 60.920 . . 1 . . . . 4 ILE CA . 25501 2 12 . 2 1 4 4 ILE CB C 13 38.824 . . 1 . . . . 4 ILE CB . 25501 2 13 . 2 1 4 4 ILE N N 15 120.515 . . 1 . . . . 4 ILE N . 25501 2 14 . 2 1 5 5 ALA H H 1 8.355 . . 1 . . . . 5 ALA H . 25501 2 15 . 2 1 5 5 ALA C C 13 177.242 . . 1 . . . . 5 ALA C . 25501 2 16 . 2 1 5 5 ALA CA C 13 52.552 . . 1 . . . . 5 ALA CA . 25501 2 17 . 2 1 5 5 ALA CB C 13 19.468 . . 1 . . . . 5 ALA CB . 25501 2 18 . 2 1 5 5 ALA N N 15 128.562 . . 1 . . . . 5 ALA N . 25501 2 19 . 2 1 6 6 LYS H H 1 8.235 . . 1 . . . . 6 LYS H . 25501 2 20 . 2 1 6 6 LYS C C 13 176.290 . . 1 . . . . 6 LYS C . 25501 2 21 . 2 1 6 6 LYS CA C 13 56.011 . . 1 . . . . 6 LYS CA . 25501 2 22 . 2 1 6 6 LYS CB C 13 33.179 . . 1 . . . . 6 LYS CB . 25501 2 23 . 2 1 6 6 LYS N N 15 121.061 . . 1 . . . . 6 LYS N . 25501 2 24 . 2 1 7 7 HIS H H 1 8.291 . . 1 . . . . 7 HIS H . 25501 2 25 . 2 1 7 7 HIS C C 13 174.555 . . 1 . . . . 7 HIS C . 25501 2 26 . 2 1 7 7 HIS CA C 13 55.873 . . 1 . . . . 7 HIS CA . 25501 2 27 . 2 1 7 7 HIS N N 15 120.696 . . 1 . . . . 7 HIS N . 25501 2 28 . 2 1 8 8 ASP H H 1 8.204 . . 1 . . . . 8 ASP H . 25501 2 29 . 2 1 8 8 ASP C C 13 175.886 . . 1 . . . . 8 ASP C . 25501 2 30 . 2 1 8 8 ASP CA C 13 54.227 . . 1 . . . . 8 ASP CA . 25501 2 31 . 2 1 8 8 ASP CB C 13 41.206 . . 1 . . . . 8 ASP CB . 25501 2 32 . 2 1 8 8 ASP N N 15 121.730 . . 1 . . . . 8 ASP N . 25501 2 33 . 2 1 9 9 PHE H H 1 8.271 . . 1 . . . . 9 PHE H . 25501 2 34 . 2 1 9 9 PHE CA C 13 58.078 . . 1 . . . . 9 PHE CA . 25501 2 35 . 2 1 9 9 PHE CB C 13 39.291 . . 1 . . . . 9 PHE CB . 25501 2 36 . 2 1 9 9 PHE N N 15 121.316 . . 1 . . . . 9 PHE N . 25501 2 37 . 2 1 10 10 SER H H 1 8.255 . . 1 . . . . 10 SER H . 25501 2 38 . 2 1 10 10 SER C C 13 174.210 . . 1 . . . . 10 SER C . 25501 2 39 . 2 1 10 10 SER CB C 13 63.843 . . 1 . . . . 10 SER CB . 25501 2 40 . 2 1 10 10 SER N N 15 117.423 . . 1 . . . . 10 SER N . 25501 2 41 . 2 1 11 11 ALA H H 1 8.246 . . 1 . . . . 11 ALA H . 25501 2 42 . 2 1 11 11 ALA C C 13 177.936 . . 1 . . . . 11 ALA C . 25501 2 43 . 2 1 11 11 ALA CA C 13 52.692 . . 1 . . . . 11 ALA CA . 25501 2 44 . 2 1 11 11 ALA CB C 13 19.421 . . 1 . . . . 11 ALA CB . 25501 2 45 . 2 1 11 11 ALA N N 15 126.150 . . 1 . . . . 11 ALA N . 25501 2 46 . 2 1 12 12 THR H H 1 8.114 . . 1 . . . . 12 THR H . 25501 2 47 . 2 1 12 12 THR C C 13 174.817 . . 1 . . . . 12 THR C . 25501 2 48 . 2 1 12 12 THR CA C 13 61.676 . . 1 . . . . 12 THR CA . 25501 2 49 . 2 1 12 12 THR CB C 13 70.025 . . 1 . . . . 12 THR CB . 25501 2 50 . 2 1 12 12 THR N N 15 112.841 . . 1 . . . . 12 THR N . 25501 2 51 . 2 1 13 13 ALA H H 1 8.309 . . 1 . . . . 13 ALA H . 25501 2 52 . 2 1 13 13 ALA C C 13 177.758 . . 1 . . . . 13 ALA C . 25501 2 53 . 2 1 13 13 ALA CA C 13 52.897 . . 1 . . . . 13 ALA CA . 25501 2 54 . 2 1 13 13 ALA CB C 13 19.278 . . 1 . . . . 13 ALA CB . 25501 2 55 . 2 1 13 13 ALA N N 15 126.171 . . 1 . . . . 13 ALA N . 25501 2 56 . 2 1 14 14 ASP H H 1 8.271 . . 1 . . . . 14 ASP H . 25501 2 57 . 2 1 14 14 ASP C C 13 176.555 . . 1 . . . . 14 ASP C . 25501 2 58 . 2 1 14 14 ASP CA C 13 55.161 . . 1 . . . . 14 ASP CA . 25501 2 59 . 2 1 14 14 ASP CB C 13 41.266 . . 1 . . . . 14 ASP CB . 25501 2 60 . 2 1 14 14 ASP N N 15 119.468 . . 1 . . . . 14 ASP N . 25501 2 61 . 2 1 15 15 ASP H H 1 8.222 . . 1 . . . . 15 ASP H . 25501 2 62 . 2 1 15 15 ASP C C 13 176.946 . . 1 . . . . 15 ASP C . 25501 2 63 . 2 1 15 15 ASP N N 15 120.508 . . 1 . . . . 15 ASP N . 25501 2 64 . 2 1 16 16 GLU H H 1 8.343 . . 1 . . . . 16 GLU H . 25501 2 65 . 2 1 16 16 GLU C C 13 177.477 . . 1 . . . . 16 GLU C . 25501 2 66 . 2 1 16 16 GLU CA C 13 58.409 . . 1 . . . . 16 GLU CA . 25501 2 67 . 2 1 16 16 GLU CB C 13 29.932 . . 1 . . . . 16 GLU CB . 25501 2 68 . 2 1 16 16 GLU N N 15 121.082 . . 1 . . . . 16 GLU N . 25501 2 69 . 2 1 17 17 LEU H H 1 8.127 . . 1 . . . . 17 LEU H . 25501 2 70 . 2 1 17 17 LEU C C 13 178.438 . . 1 . . . . 17 LEU C . 25501 2 71 . 2 1 17 17 LEU N N 15 120.920 . . 1 . . . . 17 LEU N . 25501 2 72 . 2 1 18 18 SER H H 1 8.097 . . 1 . . . . 18 SER H . 25501 2 73 . 2 1 18 18 SER C C 13 175.350 . . 1 . . . . 18 SER C . 25501 2 74 . 2 1 18 18 SER CA C 13 59.886 . . 1 . . . . 18 SER CA . 25501 2 75 . 2 1 18 18 SER CB C 13 63.440 . . 1 . . . . 18 SER CB . 25501 2 76 . 2 1 18 18 SER N N 15 115.226 . . 1 . . . . 18 SER N . 25501 2 77 . 2 1 19 19 PHE H H 1 8.061 . . 1 . . . . 19 PHE H . 25501 2 78 . 2 1 19 19 PHE CA C 13 58.803 . . 1 . . . . 19 PHE CA . 25501 2 79 . 2 1 19 19 PHE N N 15 121.665 . . 1 . . . . 19 PHE N . 25501 2 80 . 2 1 20 20 ARG H H 1 8.097 . . 1 . . . . 20 ARG H . 25501 2 81 . 2 1 20 20 ARG C C 13 177.013 . . 1 . . . . 20 ARG C . 25501 2 82 . 2 1 20 20 ARG CA C 13 57.452 . . 1 . . . . 20 ARG CA . 25501 2 83 . 2 1 20 20 ARG CB C 13 30.315 . . 1 . . . . 20 ARG CB . 25501 2 84 . 2 1 20 20 ARG N N 15 121.001 . . 1 . . . . 20 ARG N . 25501 2 85 . 2 1 21 21 LYS H H 1 8.128 . . 1 . . . . 21 LYS H . 25501 2 86 . 2 1 21 21 LYS C C 13 177.363 . . 1 . . . . 21 LYS C . 25501 2 87 . 2 1 21 21 LYS CA C 13 57.529 . . 1 . . . . 21 LYS CA . 25501 2 88 . 2 1 21 21 LYS N N 15 120.834 . . 1 . . . . 21 LYS N . 25501 2 89 . 2 1 22 22 THR H H 1 7.996 . . 1 . . . . 22 THR H . 25501 2 90 . 2 1 22 22 THR C C 13 175.039 . . 1 . . . . 22 THR C . 25501 2 91 . 2 1 22 22 THR CA C 13 63.102 . . 1 . . . . 22 THR CA . 25501 2 92 . 2 1 22 22 THR CB C 13 69.373 . . 1 . . . . 22 THR CB . 25501 2 93 . 2 1 22 22 THR N N 15 113.993 . . 1 . . . . 22 THR N . 25501 2 94 . 2 1 23 23 GLN H H 1 8.157 . . 1 . . . . 23 GLN H . 25501 2 95 . 2 1 23 23 GLN C C 13 176.381 . . 1 . . . . 23 GLN C . 25501 2 96 . 2 1 23 23 GLN CA C 13 56.457 . . 1 . . . . 23 GLN CA . 25501 2 97 . 2 1 23 23 GLN CB C 13 29.534 . . 1 . . . . 23 GLN CB . 25501 2 98 . 2 1 23 23 GLN N N 15 122.194 . . 1 . . . . 23 GLN N . 25501 2 99 . 2 1 24 24 ILE H H 1 8.045 . . 1 . . . . 24 ILE H . 25501 2 100 . 2 1 24 24 ILE C C 13 176.336 . . 1 . . . . 24 ILE C . 25501 2 101 . 2 1 24 24 ILE CA C 13 61.886 . . 1 . . . . 24 ILE CA . 25501 2 102 . 2 1 24 24 ILE CB C 13 38.469 . . 1 . . . . 24 ILE CB . 25501 2 103 . 2 1 24 24 ILE N N 15 121.604 . . 1 . . . . 24 ILE N . 25501 2 104 . 2 1 25 25 LEU H H 1 8.139 . . 1 . . . . 25 LEU H . 25501 2 105 . 2 1 25 25 LEU C C 13 177.346 . . 1 . . . . 25 LEU C . 25501 2 106 . 2 1 25 25 LEU CA C 13 55.413 . . 1 . . . . 25 LEU CA . 25501 2 107 . 2 1 25 25 LEU CB C 13 42.286 . . 1 . . . . 25 LEU CB . 25501 2 108 . 2 1 25 25 LEU N N 15 124.843 . . 1 . . . . 25 LEU N . 25501 2 109 . 2 1 26 26 LYS H H 1 8.091 . . 1 . . . . 26 LYS H . 25501 2 110 . 2 1 26 26 LYS CB C 13 33.013 . . 1 . . . . 26 LYS CB . 25501 2 111 . 2 1 26 26 LYS N N 15 121.859 . . 1 . . . . 26 LYS N . 25501 2 112 . 2 1 27 27 ILE H H 1 8.018 . . 1 . . . . 27 ILE H . 25501 2 113 . 2 1 27 27 ILE CA C 13 61.463 . . 1 . . . . 27 ILE CA . 25501 2 114 . 2 1 27 27 ILE CB C 13 38.518 . . 1 . . . . 27 ILE CB . 25501 2 115 . 2 1 27 27 ILE N N 15 121.951 . . 1 . . . . 27 ILE N . 25501 2 116 . 2 1 28 28 LEU H H 1 8.236 . . 1 . . . . 28 LEU H . 25501 2 117 . 2 1 28 28 LEU C C 13 176.823 . . 1 . . . . 28 LEU C . 25501 2 118 . 2 1 28 28 LEU CA C 13 55.359 . . 1 . . . . 28 LEU CA . 25501 2 119 . 2 1 28 28 LEU CB C 13 42.471 . . 1 . . . . 28 LEU CB . 25501 2 120 . 2 1 28 28 LEU N N 15 125.216 . . 1 . . . . 28 LEU N . 25501 2 121 . 2 1 29 29 ASN H H 1 8.362 . . 1 . . . . 29 ASN H . 25501 2 122 . 2 1 29 29 ASN C C 13 175.154 . . 1 . . . . 29 ASN C . 25501 2 123 . 2 1 29 29 ASN CA C 13 53.306 . . 1 . . . . 29 ASN CA . 25501 2 124 . 2 1 29 29 ASN CB C 13 38.780 . . 1 . . . . 29 ASN CB . 25501 2 125 . 2 1 29 29 ASN N N 15 118.993 . . 1 . . . . 29 ASN N . 25501 2 126 . 2 1 30 30 MET H H 1 8.339 . . 1 . . . . 30 MET H . 25501 2 127 . 2 1 30 30 MET C C 13 176.351 . . 1 . . . . 30 MET C . 25501 2 128 . 2 1 30 30 MET CA C 13 55.898 . . 1 . . . . 30 MET CA . 25501 2 129 . 2 1 30 30 MET CB C 13 32.827 . . 1 . . . . 30 MET CB . 25501 2 130 . 2 1 30 30 MET N N 15 120.693 . . 1 . . . . 30 MET N . 25501 2 131 . 2 1 31 31 GLU H H 1 8.415 . . 1 . . . . 31 GLU H . 25501 2 132 . 2 1 31 31 GLU C C 13 176.276 . . 1 . . . . 31 GLU C . 25501 2 133 . 2 1 31 31 GLU CA C 13 56.971 . . 1 . . . . 31 GLU CA . 25501 2 134 . 2 1 31 31 GLU CB C 13 30.122 . . 1 . . . . 31 GLU CB . 25501 2 135 . 2 1 31 31 GLU N N 15 120.721 . . 1 . . . . 31 GLU N . 25501 2 136 . 2 1 32 32 ASP H H 1 8.185 . . 1 . . . . 32 ASP H . 25501 2 137 . 2 1 32 32 ASP CA C 13 54.366 . . 1 . . . . 32 ASP CA . 25501 2 138 . 2 1 32 32 ASP CB C 13 41.405 . . 1 . . . . 32 ASP CB . 25501 2 139 . 2 1 32 32 ASP N N 15 120.608 . . 1 . . . . 32 ASP N . 25501 2 140 . 2 1 33 33 ASP H H 1 8.241 . . 1 . . . . 33 ASP H . 25501 2 141 . 2 1 33 33 ASP C C 13 176.953 . . 1 . . . . 33 ASP C . 25501 2 142 . 2 1 33 33 ASP N N 15 121.495 . . 1 . . . . 33 ASP N . 25501 2 143 . 2 1 34 34 SER H H 1 8.352 . . 1 . . . . 34 SER H . 25501 2 144 . 2 1 34 34 SER C C 13 174.945 . . 1 . . . . 34 SER C . 25501 2 145 . 2 1 34 34 SER CA C 13 59.589 . . 1 . . . . 34 SER CA . 25501 2 146 . 2 1 34 34 SER CB C 13 63.767 . . 1 . . . . 34 SER CB . 25501 2 147 . 2 1 34 34 SER N N 15 116.385 . . 1 . . . . 34 SER N . 25501 2 148 . 2 1 35 35 ASN H H 1 8.371 . . 1 . . . . 35 ASN H . 25501 2 149 . 2 1 35 35 ASN C C 13 175.363 . . 1 . . . . 35 ASN C . 25501 2 150 . 2 1 35 35 ASN CA C 13 53.783 . . 1 . . . . 35 ASN CA . 25501 2 151 . 2 1 35 35 ASN CB C 13 38.815 . . 1 . . . . 35 ASN CB . 25501 2 152 . 2 1 35 35 ASN N N 15 119.863 . . 1 . . . . 35 ASN N . 25501 2 153 . 2 1 36 36 TRP H H 1 7.868 . . 1 . . . . 36 TRP H . 25501 2 154 . 2 1 36 36 TRP C C 13 176.057 . . 1 . . . . 36 TRP C . 25501 2 155 . 2 1 36 36 TRP CA C 13 57.718 . . 1 . . . . 36 TRP CA . 25501 2 156 . 2 1 36 36 TRP CB C 13 29.442 . . 1 . . . . 36 TRP CB . 25501 2 157 . 2 1 36 36 TRP N N 15 120.709 . . 1 . . . . 36 TRP N . 25501 2 158 . 2 1 37 37 TYR H H 1 7.763 . . 1 . . . . 37 TYR H . 25501 2 159 . 2 1 37 37 TYR C C 13 175.418 . . 1 . . . . 37 TYR C . 25501 2 160 . 2 1 37 37 TYR CB C 13 38.408 . . 1 . . . . 37 TYR CB . 25501 2 161 . 2 1 37 37 TYR N N 15 120.839 . . 1 . . . . 37 TYR N . 25501 2 162 . 2 1 38 38 ARG H H 1 7.811 . . 1 . . . . 38 ARG H . 25501 2 163 . 2 1 38 38 ARG C C 13 175.773 . . 1 . . . . 38 ARG C . 25501 2 164 . 2 1 38 38 ARG CA C 13 55.926 . . 1 . . . . 38 ARG CA . 25501 2 165 . 2 1 38 38 ARG CB C 13 30.838 . . 1 . . . . 38 ARG CB . 25501 2 166 . 2 1 38 38 ARG N N 15 122.810 . . 1 . . . . 38 ARG N . 25501 2 167 . 2 1 39 39 ALA H H 1 8.136 . . 1 . . . . 39 ALA H . 25501 2 168 . 2 1 39 39 ALA C C 13 178.120 . . 1 . . . . 39 ALA C . 25501 2 169 . 2 1 39 39 ALA CA C 13 53.107 . . 1 . . . . 39 ALA CA . 25501 2 170 . 2 1 39 39 ALA CB C 13 19.112 . . 1 . . . . 39 ALA CB . 25501 2 171 . 2 1 39 39 ALA N N 15 125.053 . . 1 . . . . 39 ALA N . 25501 2 172 . 2 1 40 40 GLU H H 1 8.418 . . 1 . . . . 40 GLU H . 25501 2 173 . 2 1 40 40 GLU C C 13 176.770 . . 1 . . . . 40 GLU C . 25501 2 174 . 2 1 40 40 GLU CA C 13 56.888 . . 1 . . . . 40 GLU CA . 25501 2 175 . 2 1 40 40 GLU CB C 13 29.857 . . 1 . . . . 40 GLU CB . 25501 2 176 . 2 1 40 40 GLU N N 15 119.129 . . 1 . . . . 40 GLU N . 25501 2 177 . 2 1 41 41 LEU H H 1 8.080 . . 1 . . . . 41 LEU H . 25501 2 178 . 2 1 41 41 LEU C C 13 177.359 . . 1 . . . . 41 LEU C . 25501 2 179 . 2 1 41 41 LEU N N 15 121.886 . . 1 . . . . 41 LEU N . 25501 2 180 . 2 1 42 42 ASP H H 1 8.242 . . 1 . . . . 42 ASP H . 25501 2 181 . 2 1 42 42 ASP C C 13 176.944 . . 1 . . . . 42 ASP C . 25501 2 182 . 2 1 42 42 ASP CA C 13 54.711 . . 1 . . . . 42 ASP CA . 25501 2 183 . 2 1 42 42 ASP N N 15 120.496 . . 1 . . . . 42 ASP N . 25501 2 184 . 2 1 43 43 GLY H H 1 8.345 . . 1 . . . . 43 GLY H . 25501 2 185 . 2 1 43 43 GLY CA C 13 45.547 . . 1 . . . . 43 GLY CA . 25501 2 186 . 2 1 43 43 GLY N N 15 109.310 . . 1 . . . . 43 GLY N . 25501 2 187 . 2 1 44 44 LYS H H 1 8.133 . . 1 . . . . 44 LYS H . 25501 2 188 . 2 1 44 44 LYS C C 13 176.996 . . 1 . . . . 44 LYS C . 25501 2 189 . 2 1 44 44 LYS CA C 13 56.460 . . 1 . . . . 44 LYS CA . 25501 2 190 . 2 1 44 44 LYS CB C 13 32.886 . . 1 . . . . 44 LYS CB . 25501 2 191 . 2 1 44 44 LYS N N 15 120.498 . . 1 . . . . 44 LYS N . 25501 2 192 . 2 1 45 45 GLU H H 1 8.540 . . 1 . . . . 45 GLU H . 25501 2 193 . 2 1 45 45 GLU CB C 13 30.018 . . 1 . . . . 45 GLU CB . 25501 2 194 . 2 1 45 45 GLU N N 15 121.236 . . 1 . . . . 45 GLU N . 25501 2 195 . 2 1 46 46 GLY H H 1 8.379 . . 1 . . . . 46 GLY H . 25501 2 196 . 2 1 46 46 GLY CA C 13 45.312 . . 1 . . . . 46 GLY CA . 25501 2 197 . 2 1 46 46 GLY N N 15 109.483 . . 1 . . . . 46 GLY N . 25501 2 198 . 2 1 47 47 LEU H H 1 7.979 . . 1 . . . . 47 LEU H . 25501 2 199 . 2 1 47 47 LEU C C 13 177.020 . . 1 . . . . 47 LEU C . 25501 2 200 . 2 1 47 47 LEU CA C 13 55.114 . . 1 . . . . 47 LEU CA . 25501 2 201 . 2 1 47 47 LEU CB C 13 42.484 . . 1 . . . . 47 LEU CB . 25501 2 202 . 2 1 47 47 LEU N N 15 121.356 . . 1 . . . . 47 LEU N . 25501 2 203 . 2 1 48 48 ILE H H 1 8.162 . . 1 . . . . 48 ILE H . 25501 2 204 . 2 1 48 48 ILE C C 13 174.635 . . 1 . . . . 48 ILE C . 25501 2 205 . 2 1 48 48 ILE CA C 13 58.468 . . 1 . . . . 48 ILE CA . 25501 2 206 . 2 1 48 48 ILE N N 15 123.317 . . 1 . . . . 48 ILE N . 25501 2 207 . 2 1 52 52 TYR C C 13 175.541 . . 1 . . . . 52 TYR C . 25501 2 208 . 2 1 52 52 TYR CA C 13 58.529 . . 1 . . . . 52 TYR CA . 25501 2 209 . 2 1 52 52 TYR CB C 13 38.730 . . 1 . . . . 52 TYR CB . 25501 2 210 . 2 1 53 53 ILE H H 1 7.824 . . 1 . . . . 53 ILE H . 25501 2 211 . 2 1 53 53 ILE C C 13 175.562 . . 1 . . . . 53 ILE C . 25501 2 212 . 2 1 53 53 ILE CA C 13 60.941 . . 1 . . . . 53 ILE CA . 25501 2 213 . 2 1 53 53 ILE CB C 13 39.024 . . 1 . . . . 53 ILE CB . 25501 2 214 . 2 1 53 53 ILE N N 15 123.266 . . 1 . . . . 53 ILE N . 25501 2 215 . 2 1 54 54 GLU H H 1 8.273 . . 1 . . . . 54 GLU H . 25501 2 216 . 2 1 54 54 GLU C C 13 176.288 . . 1 . . . . 54 GLU C . 25501 2 217 . 2 1 54 54 GLU CA C 13 56.661 . . 1 . . . . 54 GLU CA . 25501 2 218 . 2 1 54 54 GLU CB C 13 30.271 . . 1 . . . . 54 GLU CB . 25501 2 219 . 2 1 54 54 GLU N N 15 124.631 . . 1 . . . . 54 GLU N . 25501 2 220 . 2 1 55 55 MET H H 1 8.316 . . 1 . . . . 55 MET H . 25501 2 221 . 2 1 55 55 MET C C 13 175.992 . . 1 . . . . 55 MET C . 25501 2 222 . 2 1 55 55 MET CA C 13 55.435 . . 1 . . . . 55 MET CA . 25501 2 223 . 2 1 55 55 MET CB C 13 32.800 . . 1 . . . . 55 MET CB . 25501 2 224 . 2 1 55 55 MET N N 15 122.599 . . 1 . . . . 55 MET N . 25501 2 225 . 2 1 56 56 LYS H H 1 8.300 . . 1 . . . . 56 LYS H . 25501 2 226 . 2 1 56 56 LYS C C 13 176.039 . . 1 . . . . 56 LYS C . 25501 2 227 . 2 1 56 56 LYS CA C 13 55.128 . . 1 . . . . 56 LYS CA . 25501 2 228 . 2 1 56 56 LYS N N 15 122.583 . . 1 . . . . 56 LYS N . 25501 2 229 . 2 1 57 57 ASN H H 1 7.851 . . 1 . . . . 57 ASN H . 25501 2 230 . 2 1 57 57 ASN CB C 13 40.826 . . 1 . . . . 57 ASN CB . 25501 2 231 . 2 1 57 57 ASN N N 15 120.848 . . 1 . . . . 57 ASN N . 25501 2 232 . 2 1 58 58 HIS H H 1 8.191 . . 1 . . . . 58 HIS H . 25501 2 233 . 2 1 58 58 HIS C C 13 173.713 . . 1 . . . . 58 HIS C . 25501 2 234 . 2 1 58 58 HIS N N 15 118.978 . . 1 . . . . 58 HIS N . 25501 2 235 . 2 1 59 59 ASP H H 1 8.207 . . 1 . . . . 59 ASP H . 25501 2 236 . 2 1 59 59 ASP C C 13 175.008 . . 1 . . . . 59 ASP C . 25501 2 237 . 2 1 59 59 ASP CA C 13 55.920 . . 1 . . . . 59 ASP CA . 25501 2 238 . 2 1 59 59 ASP CB C 13 42.152 . . 1 . . . . 59 ASP CB . 25501 2 239 . 2 1 59 59 ASP N N 15 127.026 . . 1 . . . . 59 ASP N . 25501 2 stop_ save_