################################### # 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 27603 _Assigned_chem_shift_list.ID 1 _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' . . . 27603 1 2 '3D HCACO' . . . 27603 1 3 '3D HNCA' . . . 27603 1 4 '3D HNCO' . . . 27603 1 5 '3D HN(CO)CA' . . . 27603 1 6 '3D 1H-15N TOCSY' . . . 27603 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.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 8 8 VAL H H 1 7.958 0.000 . 1 . . . . . 8 VAL H . 27603 1 2 . 1 1 8 8 VAL N N 15 122.189 0.000 . 1 . . . . . 8 VAL N . 27603 1 3 . 1 1 9 9 SER H H 1 8.263 0.000 . 1 . . . . . 9 SER H . 27603 1 4 . 1 1 9 9 SER N N 15 119.180 0.000 . 1 . . . . . 9 SER N . 27603 1 5 . 1 1 10 10 SER H H 1 8.330 0.000 . 1 . . . . . 10 SER H . 27603 1 6 . 1 1 10 10 SER N N 15 118.055 0.001 . 1 . . . . . 10 SER N . 27603 1 7 . 1 1 11 11 ALA H H 1 8.258 0.000 . 1 . . . . . 11 ALA H . 27603 1 8 . 1 1 11 11 ALA N N 15 125.757 0.002 . 1 . . . . . 11 ALA N . 27603 1 9 . 1 1 12 12 ILE H H 1 8.026 0.000 . 1 . . . . . 12 ILE H . 27603 1 10 . 1 1 12 12 ILE N N 15 119.786 0.000 . 1 . . . . . 12 ILE N . 27603 1 11 . 1 1 13 13 GLN H H 1 8.446 0.000 . 1 . . . . . 13 GLN H . 27603 1 12 . 1 1 13 13 GLN N N 15 124.634 0.000 . 1 . . . . . 13 GLN N . 27603 1 13 . 1 1 14 14 SER H H 1 8.380 0.000 . 1 . . . . . 14 SER H . 27603 1 14 . 1 1 14 14 SER N N 15 117.417 0.000 . 1 . . . . . 14 SER N . 27603 1 15 . 1 1 15 15 ASP H H 1 8.463 0.000 . 1 . . . . . 15 ASP H . 27603 1 16 . 1 1 15 15 ASP N N 15 122.417 0.001 . 1 . . . . . 15 ASP N . 27603 1 17 . 1 1 16 16 SER H H 1 8.426 0.000 . 1 . . . . . 16 SER H . 27603 1 18 . 1 1 16 16 SER N N 15 116.657 0.000 . 1 . . . . . 16 SER N . 27603 1 19 . 1 1 17 17 SER H H 1 8.424 0.000 . 1 . . . . . 17 SER H . 27603 1 20 . 1 1 17 17 SER N N 15 117.901 0.002 . 1 . . . . . 17 SER N . 27603 1 21 . 1 1 18 18 GLY H H 1 8.351 0.002 . 1 . . . . . 18 GLY H . 27603 1 22 . 1 1 18 18 GLY CA C 13 45.539 0.000 . 1 . . . . . 18 GLY CA . 27603 1 23 . 1 1 18 18 GLY N N 15 110.426 0.009 . 1 . . . . . 18 GLY N . 27603 1 24 . 1 1 19 19 ARG H H 1 8.102 0.000 . 1 . . . . . 19 ARG H . 27603 1 25 . 1 1 19 19 ARG N N 15 120.464 0.000 . 1 . . . . . 19 ARG N . 27603 1 26 . 1 1 20 20 SER H H 1 8.428 0.000 . 1 . . . . . 20 SER H . 27603 1 27 . 1 1 20 20 SER N N 15 117.065 0.000 . 1 . . . . . 20 SER N . 27603 1 28 . 1 1 21 21 LEU H H 1 8.377 0.001 . 1 . . . . . 21 LEU H . 27603 1 29 . 1 1 21 21 LEU N N 15 124.496 0.001 . 1 . . . . . 21 LEU N . 27603 1 30 . 1 1 22 22 SER H H 1 8.292 0.000 . 1 . . . . . 22 SER H . 27603 1 31 . 1 1 22 22 SER N N 15 115.825 0.000 . 1 . . . . . 22 SER N . 27603 1 32 . 1 1 23 23 ASN H H 1 8.471 0.000 . 1 . . . . . 23 ASN H . 27603 1 33 . 1 1 23 23 ASN N N 15 120.987 0.001 . 1 . . . . . 23 ASN N . 27603 1 34 . 1 1 24 24 VAL H H 1 8.000 0.000 . 1 . . . . . 24 VAL H . 27603 1 35 . 1 1 24 24 VAL N N 15 119.426 0.000 . 1 . . . . . 24 VAL N . 27603 1 36 . 1 1 25 25 ASN H H 1 8.473 0.000 . 1 . . . . . 25 ASN H . 27603 1 37 . 1 1 25 25 ASN N N 15 121.878 0.000 . 1 . . . . . 25 ASN N . 27603 1 38 . 1 1 26 26 ARG H H 1 8.286 0.000 . 1 . . . . . 26 ARG H . 27603 1 39 . 1 1 26 26 ARG N N 15 121.973 0.000 . 1 . . . . . 26 ARG N . 27603 1 40 . 1 1 27 27 LEU H H 1 8.303 0.000 . 1 . . . . . 27 LEU H . 27603 1 41 . 1 1 27 27 LEU N N 15 123.075 0.000 . 1 . . . . . 27 LEU N . 27603 1 42 . 1 1 28 28 ALA H H 1 8.245 0.000 . 1 . . . . . 28 ALA H . 27603 1 43 . 1 1 28 28 ALA N N 15 124.523 0.000 . 1 . . . . . 28 ALA N . 27603 1 44 . 1 1 29 29 GLY H H 1 8.298 0.002 . 1 . . . . . 29 GLY H . 27603 1 45 . 1 1 29 29 GLY CA C 13 45.411 0.000 . 1 . . . . . 29 GLY CA . 27603 1 46 . 1 1 29 29 GLY N N 15 107.877 0.011 . 1 . . . . . 29 GLY N . 27603 1 47 . 1 1 30 30 ASP H H 1 8.242 0.000 . 1 . . . . . 30 ASP H . 27603 1 48 . 1 1 30 30 ASP N N 15 120.241 0.000 . 1 . . . . . 30 ASP N . 27603 1 49 . 1 1 31 31 GLN H H 1 8.386 0.000 . 1 . . . . . 31 GLN H . 27603 1 50 . 1 1 31 31 GLN N N 15 120.308 0.000 . 1 . . . . . 31 GLN N . 27603 1 51 . 1 1 32 32 GLN H H 1 8.419 0.000 . 1 . . . . . 32 GLN H . 27603 1 52 . 1 1 32 32 GLN N N 15 120.669 0.000 . 1 . . . . . 32 GLN N . 27603 1 53 . 1 1 33 33 SER H H 1 8.389 0.000 . 1 . . . . . 33 SER H . 27603 1 54 . 1 1 33 33 SER N N 15 117.017 0.000 . 1 . . . . . 33 SER N . 27603 1 55 . 1 1 34 34 ILE H H 1 8.176 0.000 . 1 . . . . . 34 ILE H . 27603 1 56 . 1 1 34 34 ILE N N 15 122.218 0.000 . 1 . . . . . 34 ILE N . 27603 1 57 . 1 1 35 35 ASN H H 1 8.385 0.000 . 1 . . . . . 35 ASN H . 27603 1 58 . 1 1 35 35 ASN N N 15 121.698 0.000 . 1 . . . . . 35 ASN N . 27603 1 59 . 1 1 36 36 ASP H H 1 8.255 0.000 . 1 . . . . . 36 ASP H . 27603 1 60 . 1 1 36 36 ASP N N 15 121.207 0.000 . 1 . . . . . 36 ASP N . 27603 1 61 . 1 1 37 37 ARG H H 1 8.216 0.000 . 1 . . . . . 37 ARG H . 27603 1 62 . 1 1 37 37 ARG N N 15 121.199 0.000 . 1 . . . . . 37 ARG N . 27603 1 63 . 1 1 38 38 ALA H H 1 8.197 0.000 . 1 . . . . . 38 ALA H . 27603 1 64 . 1 1 38 38 ALA N N 15 123.729 0.000 . 1 . . . . . 38 ALA N . 27603 1 65 . 1 1 39 39 LEU H H 1 8.082 0.000 . 1 . . . . . 39 LEU H . 27603 1 66 . 1 1 39 39 LEU N N 15 120.503 0.000 . 1 . . . . . 39 LEU N . 27603 1 67 . 1 1 40 40 SER H H 1 8.233 0.000 . 1 . . . . . 40 SER H . 27603 1 68 . 1 1 40 40 SER N N 15 116.059 0.000 . 1 . . . . . 40 SER N . 27603 1 69 . 1 1 41 41 LEU H H 1 8.146 0.000 . 1 . . . . . 41 LEU H . 27603 1 70 . 1 1 41 41 LEU N N 15 123.459 0.000 . 1 . . . . . 41 LEU N . 27603 1 71 . 1 1 42 42 LEU H H 1 8.051 0.000 . 1 . . . . . 42 LEU H . 27603 1 72 . 1 1 42 42 LEU N N 15 121.640 0.000 . 1 . . . . . 42 LEU N . 27603 1 73 . 1 1 48 48 THR H H 1 8.118 0.001 . 1 . . . . . 48 THR H . 27603 1 74 . 1 1 48 48 THR CA C 13 61.901 0.000 . 1 . . . . . 48 THR CA . 27603 1 75 . 1 1 48 48 THR N N 15 113.282 0.006 . 1 . . . . . 48 THR N . 27603 1 76 . 1 1 70 70 ILE H H 1 7.897 0.000 . 1 . . . . . 70 ILE H . 27603 1 77 . 1 1 70 70 ILE N N 15 119.922 0.000 . 1 . . . . . 70 ILE N . 27603 1 78 . 1 1 71 71 GLU H H 1 8.473 0.000 . 1 . . . . . 71 GLU H . 27603 1 79 . 1 1 71 71 GLU N N 15 124.481 0.000 . 1 . . . . . 71 GLU N . 27603 1 80 . 1 1 72 72 THR H H 1 8.134 0.000 . 1 . . . . . 72 THR H . 27603 1 81 . 1 1 72 72 THR N N 15 115.375 0.000 . 1 . . . . . 72 THR N . 27603 1 82 . 1 1 73 73 ASP H H 1 8.363 0.000 . 1 . . . . . 73 ASP H . 27603 1 83 . 1 1 73 73 ASP N N 15 122.833 0.000 . 1 . . . . . 73 ASP N . 27603 1 84 . 1 1 74 74 TYR H H 1 8.133 0.000 . 1 . . . . . 74 TYR H . 27603 1 85 . 1 1 74 74 TYR N N 15 120.839 0.000 . 1 . . . . . 74 TYR N . 27603 1 86 . 1 1 75 75 GLU H H 1 8.321 0.000 . 1 . . . . . 75 GLU H . 27603 1 87 . 1 1 75 75 GLU N N 15 122.382 0.000 . 1 . . . . . 75 GLU N . 27603 1 88 . 1 1 76 76 ASP H H 1 8.310 0.000 . 1 . . . . . 76 ASP H . 27603 1 89 . 1 1 76 76 ASP N N 15 121.721 0.000 . 1 . . . . . 76 ASP N . 27603 1 90 . 1 1 77 77 GLN H H 1 8.336 0.000 . 1 . . . . . 77 GLN H . 27603 1 91 . 1 1 77 77 GLN N N 15 120.902 0.000 . 1 . . . . . 77 GLN N . 27603 1 92 . 1 1 78 78 ALA H H 1 8.317 0.000 . 1 . . . . . 78 ALA H . 27603 1 93 . 1 1 78 78 ALA N N 15 124.597 0.000 . 1 . . . . . 78 ALA N . 27603 1 94 . 1 1 79 79 GLY H H 1 8.294 0.002 . 1 . . . . . 79 GLY H . 27603 1 95 . 1 1 79 79 GLY CA C 13 45.368 0.000 . 1 . . . . . 79 GLY CA . 27603 1 96 . 1 1 79 79 GLY N N 15 107.522 0.011 . 1 . . . . . 79 GLY N . 27603 1 97 . 1 1 80 80 ASN H H 1 8.276 0.000 . 1 . . . . . 80 ASN H . 27603 1 98 . 1 1 80 80 ASN N N 15 118.616 0.000 . 1 . . . . . 80 ASN N . 27603 1 99 . 1 1 93 93 MET H H 1 8.387 0.000 . 1 . . . . . 93 MET H . 27603 1 100 . 1 1 93 93 MET N N 15 121.454 0.000 . 1 . . . . . 93 MET N . 27603 1 101 . 1 1 94 94 GLU H H 1 8.566 0.000 . 1 . . . . . 94 GLU H . 27603 1 102 . 1 1 94 94 GLU N N 15 122.691 0.000 . 1 . . . . . 94 GLU N . 27603 1 103 . 1 1 95 95 THR H H 1 8.177 0.000 . 1 . . . . . 95 THR H . 27603 1 104 . 1 1 95 95 THR N N 15 115.001 0.000 . 1 . . . . . 95 THR N . 27603 1 105 . 1 1 111 111 TYR H H 1 8.187 0.000 . 1 . . . . . 111 TYR H . 27603 1 106 . 1 1 111 111 TYR N N 15 120.540 0.000 . 1 . . . . . 111 TYR N . 27603 1 107 . 1 1 112 112 VAL H H 1 7.971 0.000 . 1 . . . . . 112 VAL H . 27603 1 108 . 1 1 112 112 VAL N N 15 122.325 0.000 . 1 . . . . . 112 VAL N . 27603 1 109 . 1 1 148 148 SER H H 1 8.523 0.000 . 1 . . . . . 148 SER H . 27603 1 110 . 1 1 148 148 SER N N 15 117.408 0.000 . 1 . . . . . 148 SER N . 27603 1 111 . 1 1 149 149 THR H H 1 8.155 0.000 . 1 . . . . . 149 THR H . 27603 1 112 . 1 1 149 149 THR N N 15 114.840 0.000 . 1 . . . . . 149 THR N . 27603 1 113 . 1 1 166 166 THR H H 1 8.239 0.000 . 1 . . . . . 166 THR H . 27603 1 114 . 1 1 166 166 THR N N 15 117.537 0.000 . 1 . . . . . 166 THR N . 27603 1 115 . 1 1 170 170 THR H H 1 8.101 0.000 . 1 . . . . . 170 THR H . 27603 1 116 . 1 1 170 170 THR N N 15 115.846 0.000 . 1 . . . . . 170 THR N . 27603 1 117 . 1 1 171 171 THR H H 1 8.196 0.000 . 1 . . . . . 171 THR H . 27603 1 118 . 1 1 171 171 THR N N 15 116.116 0.000 . 1 . . . . . 171 THR N . 27603 1 119 . 1 1 190 190 SER H H 1 8.280 0.000 . 1 . . . . . 190 SER H . 27603 1 120 . 1 1 190 190 SER N N 15 115.135 0.000 . 1 . . . . . 190 SER N . 27603 1 121 . 1 1 193 193 TYR H H 1 7.983 0.000 . 1 . . . . . 193 TYR H . 27603 1 122 . 1 1 193 193 TYR N N 15 118.693 0.000 . 1 . . . . . 193 TYR N . 27603 1 123 . 1 1 196 196 GLY H H 1 8.460 0.000 . 1 . . . . . 196 GLY H . 27603 1 124 . 1 1 196 196 GLY N N 15 112.441 0.000 . 1 . . . . . 196 GLY N . 27603 1 125 . 1 1 197 197 LEU H H 1 7.955 0.000 . 1 . . . . . 197 LEU H . 27603 1 126 . 1 1 197 197 LEU N N 15 121.426 0.000 . 1 . . . . . 197 LEU N . 27603 1 127 . 1 1 226 226 GLY H H 1 8.444 0.000 . 1 . . . . . 226 GLY H . 27603 1 128 . 1 1 226 226 GLY N N 15 110.181 0.000 . 1 . . . . . 226 GLY N . 27603 1 129 . 1 1 227 227 GLN H H 1 8.139 0.000 . 1 . . . . . 227 GLN H . 27603 1 130 . 1 1 227 227 GLN N N 15 119.620 0.000 . 1 . . . . . 227 GLN N . 27603 1 131 . 1 1 228 228 PHE H H 1 8.334 0.000 . 1 . . . . . 228 PHE H . 27603 1 132 . 1 1 228 228 PHE N N 15 121.546 0.000 . 1 . . . . . 228 PHE N . 27603 1 133 . 1 1 229 229 ILE H H 1 7.733 0.000 . 1 . . . . . 229 ILE H . 27603 1 134 . 1 1 229 229 ILE N N 15 126.214 0.000 . 1 . . . . . 229 ILE N . 27603 1 stop_ save_