################################### # 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_HA-CA-CB_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode HA-CA-CB_shifts _Assigned_chem_shift_list.Entry_ID 26913 _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 '3D HACACB' . . . 26913 1 3 '2D HACA' . . . 26913 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 26913 1 2 $TOPSPIN . . 26913 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 7 7 VAL HA H 1 4.430 0.020 . . . . . . 223 VAL HA . 26913 1 2 . 1 1 7 7 VAL CA C 13 58.762 0.100 . . . . . . 223 VAL CA . 26913 1 3 . 1 1 7 7 VAL CB C 13 31.730 0.100 . . . . . . 223 VAL CB . 26913 1 4 . 1 1 8 8 GLY HA2 H 1 4.644 0.020 . . . . . . 224 GLY HA1 . 26913 1 5 . 1 1 8 8 GLY CA C 13 43.483 0.100 . . . . . . 224 GLY CA . 26913 1 6 . 1 1 9 9 ARG HA H 1 5.386 0.039 . . . . . . 225 ARG HA . 26913 1 7 . 1 1 9 9 ARG CA C 13 54.366 0.100 . . . . . . 225 ARG CA . 26913 1 8 . 1 1 9 9 ARG CB C 13 32.557 0.100 . . . . . . 225 ARG CB . 26913 1 9 . 1 1 10 10 ASN HA H 1 5.978 0.020 . . . . . . 226 ASN HA . 26913 1 10 . 1 1 10 10 ASN CA C 13 51.893 0.100 . . . . . . 226 ASN CA . 26913 1 11 . 1 1 10 10 ASN CB C 13 39.578 0.100 . . . . . . 226 ASN CB . 26913 1 12 . 1 1 11 11 SER HA H 1 5.949 0.020 . . . . . . 227 SER HA . 26913 1 13 . 1 1 11 11 SER HB2 H 1 3.816 0.020 . . . . . . 227 SER HB2 . 26913 1 14 . 1 1 11 11 SER CA C 13 56.472 0.100 . . . . . . 227 SER CA . 26913 1 15 . 1 1 11 11 SER CB C 13 66.369 0.100 . . . . . . 227 SER CB . 26913 1 16 . 1 1 12 12 ALA HA H 1 5.905 0.020 . . . . . . 228 ALA HA . 26913 1 17 . 1 1 12 12 ALA CA C 13 49.223 0.100 . . . . . . 228 ALA CA . 26913 1 18 . 1 1 12 12 ALA CB C 13 22.983 0.100 . . . . . . 228 ALA CB . 26913 1 19 . 1 1 13 13 LYS HA H 1 4.722 0.020 . . . . . . 229 LYS HA . 26913 1 20 . 1 1 13 13 LYS CA C 13 59.539 0.100 . . . . . . 229 LYS CA . 26913 1 21 . 1 1 13 13 LYS CB C 13 31.625 0.100 . . . . . . 229 LYS CB . 26913 1 22 . 1 1 14 14 ASP HA H 1 5.793 0.020 . . . . . . 230 ASP HA . 26913 1 23 . 1 1 14 14 ASP CA C 13 52.963 0.100 . . . . . . 230 ASP CA . 26913 1 24 . 1 1 14 14 ASP CB C 13 44.555 0.100 . . . . . . 230 ASP CB . 26913 1 25 . 1 1 15 15 ILE HA H 1 4.769 0.020 . . . . . . 231 ILE HA . 26913 1 26 . 1 1 15 15 ILE CA C 13 60.723 0.100 . . . . . . 231 ILE CA . 26913 1 27 . 1 1 15 15 ILE CB C 13 40.835 0.100 . . . . . . 231 ILE CB . 26913 1 28 . 1 1 16 16 ARG HA H 1 5.675 0.020 . . . . . . 232 ARG HA . 26913 1 29 . 1 1 16 16 ARG CA C 13 53.990 0.100 . . . . . . 232 ARG CA . 26913 1 30 . 1 1 16 16 ARG CB C 13 32.046 0.100 . . . . . . 232 ARG CB . 26913 1 31 . 1 1 17 17 THR HA H 1 5.438 0.020 . . . . . . 233 THR HA . 26913 1 32 . 1 1 17 17 THR CA C 13 59.400 0.100 . . . . . . 233 THR CA . 26913 1 33 . 1 1 17 17 THR CB C 13 71.434 0.100 . . . . . . 233 THR CB . 26913 1 34 . 1 1 18 18 GLU HA H 1 4.558 0.020 . . . . . . 234 GLU HA . 26913 1 35 . 1 1 18 18 GLU CA C 13 53.561 0.100 . . . . . . 234 GLU CA . 26913 1 36 . 1 1 18 18 GLU CB C 13 33.057 0.100 . . . . . . 234 GLU CB . 26913 1 37 . 1 1 19 19 GLU HA H 1 3.922 0.020 . . . . . . 235 GLU HA . 26913 1 38 . 1 1 19 19 GLU CA C 13 58.523 0.100 . . . . . . 235 GLU CA . 26913 1 39 . 1 1 19 19 GLU CB C 13 26.630 0.100 . . . . . . 235 GLU CB . 26913 1 40 . 1 1 20 20 ARG HA H 1 4.513 0.020 . . . . . . 236 ARG HA . 26913 1 41 . 1 1 20 20 ARG CA C 13 54.487 0.100 . . . . . . 236 ARG CA . 26913 1 42 . 1 1 20 20 ARG CB C 13 29.736 0.100 . . . . . . 236 ARG CB . 26913 1 43 . 1 1 21 21 ALA HA H 1 4.351 0.020 . . . . . . 237 ALA HA . 26913 1 44 . 1 1 21 21 ALA HB1 H 1 1.146 0.020 . . . . . . 237 ALA HB . 26913 1 45 . 1 1 21 21 ALA HB2 H 1 1.146 0.020 . . . . . . 237 ALA HB . 26913 1 46 . 1 1 21 21 ALA HB3 H 1 1.146 0.020 . . . . . . 237 ALA HB . 26913 1 47 . 1 1 21 21 ALA CA C 13 52.893 0.100 . . . . . . 237 ALA CA . 26913 1 48 . 1 1 21 21 ALA CB C 13 19.043 0.100 . . . . . . 237 ALA CB . 26913 1 49 . 1 1 22 22 ARG HA H 1 5.941 0.020 . . . . . . 238 ARG HA . 26913 1 50 . 1 1 22 22 ARG CA C 13 54.310 0.100 . . . . . . 238 ARG CA . 26913 1 51 . 1 1 22 22 ARG CB C 13 34.943 0.100 . . . . . . 238 ARG CB . 26913 1 52 . 1 1 23 23 VAL HA H 1 5.583 0.022 . . . . . . 239 VAL HA . 26913 1 53 . 1 1 23 23 VAL CA C 13 59.771 0.100 . . . . . . 239 VAL CA . 26913 1 54 . 1 1 23 23 VAL CB C 13 35.976 0.100 . . . . . . 239 VAL CB . 26913 1 55 . 1 1 24 24 GLN HA H 1 5.569 0.020 . . . . . . 240 GLN HA . 26913 1 56 . 1 1 24 24 GLN CA C 13 52.437 0.100 . . . . . . 240 GLN CA . 26913 1 57 . 1 1 24 24 GLN CB C 13 32.092 0.100 . . . . . . 240 GLN CB . 26913 1 58 . 1 1 25 25 LEU HA H 1 5.226 0.020 . . . . . . 241 LEU HA . 26913 1 59 . 1 1 25 25 LEU CA C 13 52.515 0.100 . . . . . . 241 LEU CA . 26913 1 60 . 1 1 25 25 LEU CB C 13 43.797 0.100 . . . . . . 241 LEU CB . 26913 1 61 . 1 1 26 26 GLY HA2 H 1 3.950 0.020 . . . . . . 242 GLY HA1 . 26913 1 62 . 1 1 26 26 GLY HA3 H 1 4.488 0.020 . . . . . . 242 GLY HA2 . 26913 1 63 . 1 1 26 26 GLY CA C 13 43.471 0.100 . . . . . . 242 GLY CA . 26913 1 64 . 1 1 27 27 ASN HA H 1 5.510 0.020 . . . . . . 243 ASN HA . 26913 1 65 . 1 1 27 27 ASN CA C 13 50.977 0.100 . . . . . . 243 ASN CA . 26913 1 66 . 1 1 27 27 ASN CB C 13 39.567 0.100 . . . . . . 243 ASN CB . 26913 1 67 . 1 1 28 28 VAL HA H 1 4.560 0.020 . . . . . . 244 VAL HA . 26913 1 68 . 1 1 28 28 VAL CA C 13 61.747 0.100 . . . . . . 244 VAL CA . 26913 1 69 . 1 1 28 28 VAL CB C 13 33.516 0.100 . . . . . . 244 VAL CB . 26913 1 70 . 1 1 29 29 VAL HA H 1 4.700 0.020 . . . . . . 245 VAL HA . 26913 1 71 . 1 1 29 29 VAL CA C 13 61.012 0.100 . . . . . . 245 VAL CA . 26913 1 72 . 1 1 29 29 VAL CB C 13 30.999 0.100 . . . . . . 245 VAL CB . 26913 1 73 . 1 1 30 30 THR HA H 1 4.475 0.020 . . . . . . 246 THR HA . 26913 1 74 . 1 1 30 30 THR CA C 13 62.130 0.100 . . . . . . 246 THR CA . 26913 1 75 . 1 1 30 30 THR CB C 13 70.401 0.100 . . . . . . 246 THR CB . 26913 1 76 . 1 1 31 31 ALA HA H 1 3.934 0.020 . . . . . . 247 ALA HA . 26913 1 77 . 1 1 31 31 ALA HB1 H 1 1.357 0.020 . . . . . . 247 ALA HB . 26913 1 78 . 1 1 31 31 ALA HB2 H 1 1.357 0.020 . . . . . . 247 ALA HB . 26913 1 79 . 1 1 31 31 ALA HB3 H 1 1.357 0.020 . . . . . . 247 ALA HB . 26913 1 80 . 1 1 31 31 ALA CA C 13 55.874 0.100 . . . . . . 247 ALA CA . 26913 1 81 . 1 1 31 31 ALA CB C 13 16.266 0.100 . . . . . . 247 ALA CB . 26913 1 82 . 1 1 32 32 ALA HA H 1 4.147 0.020 . . . . . . 248 ALA HA . 26913 1 83 . 1 1 32 32 ALA CA C 13 54.683 0.100 . . . . . . 248 ALA CA . 26913 1 84 . 1 1 32 32 ALA CB C 13 17.606 0.100 . . . . . . 248 ALA CB . 26913 1 85 . 1 1 33 33 ALA HA H 1 4.203 0.020 . . . . . . 249 ALA HA . 26913 1 86 . 1 1 33 33 ALA CA C 13 53.564 0.100 . . . . . . 249 ALA CA . 26913 1 87 . 1 1 44 44 THR HA H 1 4.318 0.020 . . . . . . 260 THR HA . 26913 1 88 . 1 1 44 44 THR CA C 13 65.892 0.100 . . . . . . 260 THR CA . 26913 1 89 . 1 1 45 45 THR HA H 1 5.367 0.020 . . . . . . 261 THR HA . 26913 1 90 . 1 1 45 45 THR CA C 13 61.044 0.100 . . . . . . 261 THR CA . 26913 1 91 . 1 1 45 45 THR CB C 13 70.175 0.100 . . . . . . 261 THR CB . 26913 1 92 . 1 1 46 46 ASN HA H 1 6.072 0.020 . . . . . . 262 ASN HA . 26913 1 93 . 1 1 46 46 ASN CA C 13 52.158 0.100 . . . . . . 262 ASN CA . 26913 1 94 . 1 1 46 46 ASN CB C 13 40.285 0.100 . . . . . . 262 ASN CB . 26913 1 95 . 1 1 47 47 SER HA H 1 5.671 0.020 . . . . . . 263 SER HA . 26913 1 96 . 1 1 47 47 SER HB2 H 1 3.660 0.020 . . . . . . 263 SER HB2 . 26913 1 97 . 1 1 47 47 SER CA C 13 56.100 0.100 . . . . . . 263 SER CA . 26913 1 98 . 1 1 47 47 SER CB C 13 65.482 0.100 . . . . . . 263 SER CB . 26913 1 99 . 1 1 48 48 VAL HA H 1 6.069 0.020 . . . . . . 264 VAL HA . 26913 1 100 . 1 1 48 48 VAL CA C 13 56.932 0.100 . . . . . . 264 VAL CA . 26913 1 101 . 1 1 48 48 VAL CB C 13 34.806 0.100 . . . . . . 264 VAL CB . 26913 1 102 . 1 1 49 49 GLU HA H 1 4.803 0.020 . . . . . . 265 GLU HA . 26913 1 103 . 1 1 49 49 GLU CA C 13 59.268 0.100 . . . . . . 265 GLU CA . 26913 1 104 . 1 1 49 49 GLU CB C 13 28.752 0.100 . . . . . . 265 GLU CB . 26913 1 105 . 1 1 50 50 THR HA H 1 5.605 0.020 . . . . . . 266 THR HA . 26913 1 106 . 1 1 50 50 THR CA C 13 60.730 0.100 . . . . . . 266 THR CA . 26913 1 107 . 1 1 50 50 THR CB C 13 71.190 0.100 . . . . . . 266 THR CB . 26913 1 108 . 1 1 51 51 VAL HA H 1 5.072 0.020 . . . . . . 267 VAL HA . 26913 1 109 . 1 1 51 51 VAL CA C 13 60.419 0.100 . . . . . . 267 VAL CA . 26913 1 110 . 1 1 51 51 VAL CB C 13 34.754 0.100 . . . . . . 267 VAL CB . 26913 1 111 . 1 1 52 52 VAL HA H 1 5.319 0.023 . . . . . . 268 VAL HA . 26913 1 112 . 1 1 52 52 VAL CA C 13 61.003 0.100 . . . . . . 268 VAL CA . 26913 1 113 . 1 1 52 52 VAL CB C 13 33.411 0.100 . . . . . . 268 VAL CB . 26913 1 114 . 1 1 53 53 GLY HA2 H 1 3.025 0.020 . . . . . . 269 GLY HA1 . 26913 1 115 . 1 1 53 53 GLY HA3 H 1 5.088 0.020 . . . . . . 269 GLY HA2 . 26913 1 116 . 1 1 53 53 GLY CA C 13 44.207 0.100 . . . . . . 269 GLY CA . 26913 1 117 . 1 1 54 54 LYS HA H 1 4.904 0.020 . . . . . . 270 LYS HA . 26913 1 118 . 1 1 54 54 LYS CA C 13 54.101 0.100 . . . . . . 270 LYS CA . 26913 1 119 . 1 1 54 54 LYS CB C 13 34.434 0.100 . . . . . . 270 LYS CB . 26913 1 120 . 1 1 55 55 GLY HA2 H 1 3.900 0.020 . . . . . . 271 GLY HA1 . 26913 1 121 . 1 1 55 55 GLY CA C 13 48.098 0.100 . . . . . . 271 GLY CA . 26913 1 122 . 1 1 56 56 GLU HA H 1 4.420 0.020 . . . . . . 272 GLU HA . 26913 1 123 . 1 1 56 56 GLU CA C 13 53.878 0.100 . . . . . . 272 GLU CA . 26913 1 124 . 1 1 56 56 GLU CB C 13 29.235 0.100 . . . . . . 272 GLU CB . 26913 1 125 . 1 1 57 57 SER HA H 1 4.341 0.020 . . . . . . 273 SER HA . 26913 1 126 . 1 1 57 57 SER HB2 H 1 4.126 0.020 . . . . . . 273 SER HB2 . 26913 1 127 . 1 1 57 57 SER CA C 13 59.033 0.100 . . . . . . 273 SER CA . 26913 1 128 . 1 1 57 57 SER CB C 13 65.950 0.100 . . . . . . 273 SER CB . 26913 1 129 . 1 1 58 58 ARG HA H 1 6.063 0.030 . . . . . . 274 ARG HA . 26913 1 130 . 1 1 58 58 ARG CA C 13 54.694 0.100 . . . . . . 274 ARG CA . 26913 1 131 . 1 1 58 58 ARG CB C 13 34.632 0.100 . . . . . . 274 ARG CB . 26913 1 132 . 1 1 59 59 VAL HA H 1 5.460 0.020 . . . . . . 275 VAL HA . 26913 1 133 . 1 1 59 59 VAL CA C 13 60.146 0.142 . . . . . . 275 VAL CA . 26913 1 134 . 1 1 59 59 VAL CB C 13 35.374 0.100 . . . . . . 275 VAL CB . 26913 1 135 . 1 1 60 60 LEU HA H 1 5.024 0.020 . . . . . . 276 LEU HA . 26913 1 136 . 1 1 60 60 LEU CA C 13 52.412 0.100 . . . . . . 276 LEU CA . 26913 1 137 . 1 1 60 60 LEU CB C 13 42.661 0.100 . . . . . . 276 LEU CB . 26913 1 138 . 1 1 61 61 ILE HA H 1 4.862 0.020 . . . . . . 277 ILE HA . 26913 1 139 . 1 1 61 61 ILE CA C 13 58.599 0.100 . . . . . . 277 ILE CA . 26913 1 140 . 1 1 61 61 ILE CB C 13 34.945 0.100 . . . . . . 277 ILE CB . 26913 1 141 . 1 1 62 62 GLY HA2 H 1 3.652 0.020 . . . . . . 278 GLY HA1 . 26913 1 142 . 1 1 62 62 GLY HA3 H 1 4.913 0.020 . . . . . . 278 GLY HA2 . 26913 1 143 . 1 1 62 62 GLY CA C 13 43.640 0.100 . . . . . . 278 GLY CA . 26913 1 144 . 1 1 63 63 ASN HA H 1 5.012 0.020 . . . . . . 279 ASN HA . 26913 1 145 . 1 1 63 63 ASN CA C 13 51.585 0.100 . . . . . . 279 ASN CA . 26913 1 146 . 1 1 63 63 ASN CB C 13 40.041 0.100 . . . . . . 279 ASN CB . 26913 1 147 . 1 1 64 64 GLU HA H 1 5.139 0.020 . . . . . . 280 GLU HA . 26913 1 148 . 1 1 64 64 GLU CA C 13 54.395 0.100 . . . . . . 280 GLU CA . 26913 1 149 . 1 1 64 64 GLU CB C 13 32.522 0.100 . . . . . . 280 GLU CB . 26913 1 150 . 1 1 65 65 TYR HA H 1 5.559 0.020 . . . . . . 281 TYR HA . 26913 1 151 . 1 1 65 65 TYR CA C 13 55.892 0.100 . . . . . . 281 TYR CA . 26913 1 152 . 1 1 65 65 TYR CB C 13 39.605 0.100 . . . . . . 281 TYR CB . 26913 1 153 . 1 1 66 66 GLY HA2 H 1 3.226 0.020 . . . . . . 282 GLY HA1 . 26913 1 154 . 1 1 66 66 GLY HA3 H 1 4.557 0.023 . . . . . . 282 GLY HA2 . 26913 1 155 . 1 1 66 66 GLY CA C 13 45.783 0.168 . . . . . . 282 GLY CA . 26913 1 156 . 1 1 67 67 GLY HA2 H 1 3.791 0.020 . . . . . . 283 GLY HA1 . 26913 1 157 . 1 1 67 67 GLY CA C 13 43.839 0.100 . . . . . . 283 GLY CA . 26913 1 158 . 1 1 68 68 LYS HA H 1 5.661 0.020 . . . . . . 284 LYS HA . 26913 1 159 . 1 1 68 68 LYS CA C 13 57.081 0.100 . . . . . . 284 LYS CA . 26913 1 160 . 1 1 68 68 LYS CB C 13 34.634 0.100 . . . . . . 284 LYS CB . 26913 1 161 . 1 1 70 70 PHE HA H 1 3.463 0.020 . . . . . . 286 PHE HA . 26913 1 162 . 1 1 70 70 PHE CA C 13 59.367 0.100 . . . . . . 286 PHE CA . 26913 1 163 . 1 1 70 70 PHE CB C 13 40.553 0.100 . . . . . . 286 PHE CB . 26913 1 164 . 1 1 71 71 TRP HA H 1 4.140 0.020 . . . . . . 287 TRP HA . 26913 1 165 . 1 1 71 71 TRP CA C 13 56.787 0.100 . . . . . . 287 TRP CA . 26913 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_HN_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode HN_shifts _Assigned_chem_shift_list.Entry_ID 26913 _Assigned_chem_shift_list.ID 2 _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 4 '3D HNCA' . . . 26913 2 5 '2D HN' . . . 26913 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 26913 2 2 $TOPSPIN . . 26913 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 . 1 1 9 9 ARG C C 13 173.998 0.100 . . . . . . 225 ARG C . 26913 2 2 . 1 1 10 10 ASN H H 1 9.043 0.020 . . . . . . 226 ASN HN . 26913 2 3 . 1 1 10 10 ASN C C 13 174.556 0.100 . . . . . . 226 ASN C . 26913 2 4 . 1 1 10 10 ASN CA C 13 51.748 0.100 . . . . . . 226 ASN CA . 26913 2 5 . 1 1 10 10 ASN N N 15 124.599 0.100 . . . . . . 226 ASN N . 26913 2 6 . 1 1 11 11 SER H H 1 9.426 0.020 . . . . . . 227 SER HN . 26913 2 7 . 1 1 11 11 SER C C 13 171.921 0.100 . . . . . . 227 SER C . 26913 2 8 . 1 1 11 11 SER CA C 13 56.343 0.100 . . . . . . 227 SER CA . 26913 2 9 . 1 1 11 11 SER N N 15 118.181 0.100 . . . . . . 227 SER N . 26913 2 10 . 1 1 12 12 ALA H H 1 8.621 0.020 . . . . . . 228 ALA HN . 26913 2 11 . 1 1 12 12 ALA C C 13 176.854 0.100 . . . . . . 228 ALA C . 26913 2 12 . 1 1 12 12 ALA CA C 13 49.126 0.100 . . . . . . 228 ALA CA . 26913 2 13 . 1 1 12 12 ALA N N 15 121.854 0.100 . . . . . . 228 ALA N . 26913 2 14 . 1 1 13 13 LYS H H 1 8.183 0.020 . . . . . . 229 LYS HN . 26913 2 15 . 1 1 13 13 LYS C C 13 175.216 0.100 . . . . . . 229 LYS C . 26913 2 16 . 1 1 13 13 LYS CA C 13 59.364 0.100 . . . . . . 229 LYS CA . 26913 2 17 . 1 1 13 13 LYS N N 15 122.802 0.100 . . . . . . 229 LYS N . 26913 2 18 . 1 1 14 14 ASP H H 1 8.519 0.020 . . . . . . 230 ASP HN . 26913 2 19 . 1 1 14 14 ASP C C 13 174.518 0.100 . . . . . . 230 ASP C . 26913 2 20 . 1 1 14 14 ASP CA C 13 52.707 0.100 . . . . . . 230 ASP CA . 26913 2 21 . 1 1 14 14 ASP N N 15 116.818 0.100 . . . . . . 230 ASP N . 26913 2 22 . 1 1 15 15 ILE H H 1 8.768 0.020 . . . . . . 231 ILE HN . 26913 2 23 . 1 1 15 15 ILE C C 13 174.547 0.100 . . . . . . 231 ILE C . 26913 2 24 . 1 1 15 15 ILE CA C 13 60.543 0.100 . . . . . . 231 ILE CA . 26913 2 25 . 1 1 15 15 ILE N N 15 122.027 0.101 . . . . . . 231 ILE N . 26913 2 26 . 1 1 16 16 ARG H H 1 9.093 0.020 . . . . . . 232 ARG HN . 26913 2 27 . 1 1 16 16 ARG CA C 13 53.836 0.100 . . . . . . 232 ARG CA . 26913 2 28 . 1 1 16 16 ARG N N 15 128.972 0.100 . . . . . . 232 ARG N . 26913 2 29 . 1 1 17 17 THR H H 1 8.698 0.020 . . . . . . 233 THR HN . 26913 2 30 . 1 1 17 17 THR C C 13 174.421 0.100 . . . . . . 233 THR C . 26913 2 31 . 1 1 17 17 THR CA C 13 59.189 0.100 . . . . . . 233 THR CA . 26913 2 32 . 1 1 17 17 THR N N 15 112.650 0.100 . . . . . . 233 THR N . 26913 2 33 . 1 1 18 18 GLU H H 1 8.267 0.020 . . . . . . 234 GLU HN . 26913 2 34 . 1 1 18 18 GLU C C 13 173.822 0.100 . . . . . . 234 GLU C . 26913 2 35 . 1 1 18 18 GLU CA C 13 53.389 0.100 . . . . . . 234 GLU CA . 26913 2 36 . 1 1 18 18 GLU N N 15 118.865 0.100 . . . . . . 234 GLU N . 26913 2 37 . 1 1 19 19 GLU H H 1 9.284 0.020 . . . . . . 235 GLU HN . 26913 2 38 . 1 1 19 19 GLU C C 13 174.128 0.100 . . . . . . 235 GLU C . 26913 2 39 . 1 1 19 19 GLU CA C 13 58.370 0.100 . . . . . . 235 GLU CA . 26913 2 40 . 1 1 19 19 GLU N N 15 116.240 0.100 . . . . . . 235 GLU N . 26913 2 41 . 1 1 20 20 ARG H H 1 8.740 0.020 . . . . . . 236 ARG HN . 26913 2 42 . 1 1 20 20 ARG C C 13 176.382 0.100 . . . . . . 236 ARG C . 26913 2 43 . 1 1 20 20 ARG CA C 13 54.275 0.100 . . . . . . 236 ARG CA . 26913 2 44 . 1 1 20 20 ARG N N 15 122.188 0.100 . . . . . . 236 ARG N . 26913 2 45 . 1 1 21 21 ALA H H 1 7.790 0.020 . . . . . . 237 ALA HN . 26913 2 46 . 1 1 21 21 ALA C C 13 176.000 0.100 . . . . . . 237 ALA C . 26913 2 47 . 1 1 21 21 ALA CA C 13 52.731 0.100 . . . . . . 237 ALA CA . 26913 2 48 . 1 1 21 21 ALA N N 15 125.080 0.100 . . . . . . 237 ALA N . 26913 2 49 . 1 1 22 22 ARG H H 1 8.300 0.020 . . . . . . 238 ARG HN . 26913 2 50 . 1 1 22 22 ARG C C 13 175.502 0.100 . . . . . . 238 ARG C . 26913 2 51 . 1 1 22 22 ARG CA C 13 54.096 0.100 . . . . . . 238 ARG CA . 26913 2 52 . 1 1 22 22 ARG N N 15 117.421 0.100 . . . . . . 238 ARG N . 26913 2 53 . 1 1 23 23 VAL H H 1 8.583 0.020 . . . . . . 239 VAL HN . 26913 2 54 . 1 1 23 23 VAL C C 13 173.186 0.100 . . . . . . 239 VAL C . 26913 2 55 . 1 1 23 23 VAL CA C 13 59.610 0.100 . . . . . . 239 VAL CA . 26913 2 56 . 1 1 23 23 VAL N N 15 121.804 0.100 . . . . . . 239 VAL N . 26913 2 57 . 1 1 24 24 GLN H H 1 9.123 0.020 . . . . . . 240 GLN HN . 26913 2 58 . 1 1 24 24 GLN C C 13 173.091 0.100 . . . . . . 240 GLN C . 26913 2 59 . 1 1 24 24 GLN CA C 13 52.337 0.100 . . . . . . 240 GLN CA . 26913 2 60 . 1 1 24 24 GLN N N 15 125.736 0.100 . . . . . . 240 GLN N . 26913 2 61 . 1 1 25 25 LEU H H 1 9.125 0.020 . . . . . . 241 LEU HN . 26913 2 62 . 1 1 25 25 LEU C C 13 172.813 0.100 . . . . . . 241 LEU C . 26913 2 63 . 1 1 25 25 LEU CA C 13 52.404 0.100 . . . . . . 241 LEU CA . 26913 2 64 . 1 1 25 25 LEU N N 15 130.568 0.100 . . . . . . 241 LEU N . 26913 2 65 . 1 1 26 26 GLY H H 1 8.848 0.020 . . . . . . 242 GLY HN . 26913 2 66 . 1 1 26 26 GLY C C 13 170.656 0.100 . . . . . . 242 GLY C . 26913 2 67 . 1 1 26 26 GLY CA C 13 43.319 0.100 . . . . . . 242 GLY CA . 26913 2 68 . 1 1 26 26 GLY N N 15 112.810 0.100 . . . . . . 242 GLY N . 26913 2 69 . 1 1 27 27 ASN H H 1 8.390 0.020 . . . . . . 243 ASN HN . 26913 2 70 . 1 1 27 27 ASN C C 13 176.282 0.100 . . . . . . 243 ASN C . 26913 2 71 . 1 1 27 27 ASN CA C 13 50.875 0.100 . . . . . . 243 ASN CA . 26913 2 72 . 1 1 27 27 ASN N N 15 109.218 0.111 . . . . . . 243 ASN N . 26913 2 73 . 1 1 28 28 VAL H H 1 9.143 0.020 . . . . . . 244 VAL HN . 26913 2 74 . 1 1 28 28 VAL C C 13 174.370 0.100 . . . . . . 244 VAL C . 26913 2 75 . 1 1 28 28 VAL CA C 13 61.563 0.100 . . . . . . 244 VAL CA . 26913 2 76 . 1 1 28 28 VAL N N 15 122.085 0.100 . . . . . . 244 VAL N . 26913 2 77 . 1 1 29 29 VAL H H 1 9.023 0.020 . . . . . . 245 VAL HN . 26913 2 78 . 1 1 29 29 VAL C C 13 175.360 0.100 . . . . . . 245 VAL C . 26913 2 79 . 1 1 29 29 VAL CA C 13 60.753 0.100 . . . . . . 245 VAL CA . 26913 2 80 . 1 1 29 29 VAL N N 15 128.382 0.100 . . . . . . 245 VAL N . 26913 2 81 . 1 1 30 30 THR H H 1 8.315 0.020 . . . . . . 246 THR HN . 26913 2 82 . 1 1 30 30 THR C C 13 175.286 0.100 . . . . . . 246 THR C . 26913 2 83 . 1 1 30 30 THR CA C 13 62.034 0.100 . . . . . . 246 THR CA . 26913 2 84 . 1 1 30 30 THR N N 15 115.606 0.100 . . . . . . 246 THR N . 26913 2 85 . 1 1 31 31 ALA H H 1 8.730 0.020 . . . . . . 247 ALA HN . 26913 2 86 . 1 1 31 31 ALA C C 13 179.740 0.100 . . . . . . 247 ALA C . 26913 2 87 . 1 1 31 31 ALA CA C 13 55.519 0.100 . . . . . . 247 ALA CA . 26913 2 88 . 1 1 31 31 ALA N N 15 119.928 0.100 . . . . . . 247 ALA N . 26913 2 89 . 1 1 32 32 ALA H H 1 8.343 0.020 . . . . . . 248 ALA HN . 26913 2 90 . 1 1 32 32 ALA CA C 13 54.580 0.100 . . . . . . 248 ALA CA . 26913 2 91 . 1 1 32 32 ALA N N 15 118.913 0.100 . . . . . . 248 ALA N . 26913 2 92 . 1 1 33 33 ALA H H 1 7.720 0.043 . . . . . . 249 ALA HN . 26913 2 93 . 1 1 33 33 ALA CA C 13 53.591 0.100 . . . . . . 249 ALA CA . 26913 2 94 . 1 1 33 33 ALA N N 15 119.429 0.100 . . . . . . 249 ALA N . 26913 2 95 . 1 1 44 44 THR C C 13 175.186 0.100 . . . . . . 260 THR C . 26913 2 96 . 1 1 45 45 THR H H 1 8.371 0.020 . . . . . . 261 THR HN . 26913 2 97 . 1 1 45 45 THR C C 13 172.289 0.100 . . . . . . 261 THR C . 26913 2 98 . 1 1 45 45 THR CA C 13 60.932 0.100 . . . . . . 261 THR CA . 26913 2 99 . 1 1 45 45 THR N N 15 123.295 0.100 . . . . . . 261 THR N . 26913 2 100 . 1 1 46 46 ASN H H 1 8.959 0.020 . . . . . . 262 ASN HN . 26913 2 101 . 1 1 46 46 ASN C C 13 174.443 0.100 . . . . . . 262 ASN C . 26913 2 102 . 1 1 46 46 ASN CA C 13 52.119 0.100 . . . . . . 262 ASN CA . 26913 2 103 . 1 1 46 46 ASN N N 15 126.783 0.100 . . . . . . 262 ASN N . 26913 2 104 . 1 1 47 47 SER H H 1 8.729 0.020 . . . . . . 263 SER HN . 26913 2 105 . 1 1 47 47 SER C C 13 171.568 0.100 . . . . . . 263 SER C . 26913 2 106 . 1 1 47 47 SER CA C 13 55.979 0.100 . . . . . . 263 SER CA . 26913 2 107 . 1 1 47 47 SER N N 15 116.623 0.100 . . . . . . 263 SER N . 26913 2 108 . 1 1 48 48 VAL H H 1 8.713 0.020 . . . . . . 264 VAL HN . 26913 2 109 . 1 1 48 48 VAL C C 13 174.476 0.100 . . . . . . 264 VAL C . 26913 2 110 . 1 1 48 48 VAL CA C 13 56.720 0.100 . . . . . . 264 VAL CA . 26913 2 111 . 1 1 48 48 VAL N N 15 124.406 0.100 . . . . . . 264 VAL N . 26913 2 112 . 1 1 49 49 GLU H H 1 7.868 0.020 . . . . . . 265 GLU HN . 26913 2 113 . 1 1 49 49 GLU C C 13 175.818 0.100 . . . . . . 265 GLU C . 26913 2 114 . 1 1 49 49 GLU CA C 13 58.976 0.100 . . . . . . 265 GLU CA . 26913 2 115 . 1 1 49 49 GLU N N 15 126.403 0.100 . . . . . . 265 GLU N . 26913 2 116 . 1 1 50 50 THR H H 1 8.855 0.020 . . . . . . 266 THR HN . 26913 2 117 . 1 1 50 50 THR C C 13 172.900 0.100 . . . . . . 266 THR C . 26913 2 118 . 1 1 50 50 THR CA C 13 60.655 0.100 . . . . . . 266 THR CA . 26913 2 119 . 1 1 50 50 THR N N 15 112.412 0.126 . . . . . . 266 THR N . 26913 2 120 . 1 1 51 51 VAL H H 1 8.663 0.020 . . . . . . 267 VAL HN . 26913 2 121 . 1 1 51 51 VAL C C 13 175.021 0.100 . . . . . . 267 VAL C . 26913 2 122 . 1 1 51 51 VAL CA C 13 60.200 0.100 . . . . . . 267 VAL CA . 26913 2 123 . 1 1 51 51 VAL N N 15 123.710 0.100 . . . . . . 267 VAL N . 26913 2 124 . 1 1 52 52 VAL H H 1 8.792 0.020 . . . . . . 268 VAL HN . 26913 2 125 . 1 1 52 52 VAL C C 13 175.090 0.100 . . . . . . 268 VAL C . 26913 2 126 . 1 1 52 52 VAL CA C 13 60.769 0.100 . . . . . . 268 VAL CA . 26913 2 127 . 1 1 52 52 VAL N N 15 127.487 0.100 . . . . . . 268 VAL N . 26913 2 128 . 1 1 53 53 GLY H H 1 8.673 0.020 . . . . . . 269 GLY HN . 26913 2 129 . 1 1 53 53 GLY C C 13 171.988 0.100 . . . . . . 269 GLY C . 26913 2 130 . 1 1 53 53 GLY CA C 13 44.087 0.100 . . . . . . 269 GLY CA . 26913 2 131 . 1 1 53 53 GLY N N 15 112.492 0.100 . . . . . . 269 GLY N . 26913 2 132 . 1 1 54 54 LYS H H 1 8.136 0.020 . . . . . . 270 LYS HN . 26913 2 133 . 1 1 54 54 LYS C C 13 176.877 0.100 . . . . . . 270 LYS C . 26913 2 134 . 1 1 54 54 LYS CA C 13 53.893 0.100 . . . . . . 270 LYS CA . 26913 2 135 . 1 1 54 54 LYS N N 15 120.812 0.100 . . . . . . 270 LYS N . 26913 2 136 . 1 1 55 55 GLY H H 1 9.753 0.020 . . . . . . 271 GLY HN . 26913 2 137 . 1 1 55 55 GLY C C 13 172.125 0.100 . . . . . . 271 GLY C . 26913 2 138 . 1 1 55 55 GLY CA C 13 47.990 0.100 . . . . . . 271 GLY CA . 26913 2 139 . 1 1 55 55 GLY N N 15 114.434 0.100 . . . . . . 271 GLY N . 26913 2 140 . 1 1 56 56 GLU H H 1 9.219 0.020 . . . . . . 272 GLU HN . 26913 2 141 . 1 1 56 56 GLU C C 13 176.413 0.100 . . . . . . 272 GLU C . 26913 2 142 . 1 1 56 56 GLU CA C 13 53.733 0.100 . . . . . . 272 GLU CA . 26913 2 143 . 1 1 56 56 GLU N N 15 127.757 0.100 . . . . . . 272 GLU N . 26913 2 144 . 1 1 57 57 SER H H 1 7.587 0.020 . . . . . . 273 SER HN . 26913 2 145 . 1 1 57 57 SER C C 13 173.389 0.100 . . . . . . 273 SER C . 26913 2 146 . 1 1 57 57 SER CA C 13 58.864 0.100 . . . . . . 273 SER CA . 26913 2 147 . 1 1 57 57 SER N N 15 115.605 0.100 . . . . . . 273 SER N . 26913 2 148 . 1 1 58 58 ARG H H 1 8.655 0.020 . . . . . . 274 ARG HN . 26913 2 149 . 1 1 58 58 ARG CA C 13 54.597 0.100 . . . . . . 274 ARG CA . 26913 2 150 . 1 1 58 58 ARG N N 15 117.288 0.100 . . . . . . 274 ARG N . 26913 2 151 . 1 1 59 59 VAL H H 1 8.879 0.020 . . . . . . 275 VAL HN . 26913 2 152 . 1 1 59 59 VAL C C 13 172.694 0.100 . . . . . . 275 VAL C . 26913 2 153 . 1 1 59 59 VAL CA C 13 59.993 0.100 . . . . . . 275 VAL CA . 26913 2 154 . 1 1 59 59 VAL N N 15 121.961 0.100 . . . . . . 275 VAL N . 26913 2 155 . 1 1 60 60 LEU H H 1 8.401 0.020 . . . . . . 276 LEU HN . 26913 2 156 . 1 1 60 60 LEU C C 13 173.767 0.100 . . . . . . 276 LEU C . 26913 2 157 . 1 1 60 60 LEU CA C 13 52.254 0.100 . . . . . . 276 LEU CA . 26913 2 158 . 1 1 60 60 LEU N N 15 129.532 0.100 . . . . . . 276 LEU N . 26913 2 159 . 1 1 61 61 ILE H H 1 9.389 0.020 . . . . . . 277 ILE HN . 26913 2 160 . 1 1 61 61 ILE C C 13 173.405 0.100 . . . . . . 277 ILE C . 26913 2 161 . 1 1 61 61 ILE CA C 13 58.414 0.100 . . . . . . 277 ILE CA . 26913 2 162 . 1 1 61 61 ILE N N 15 129.341 0.100 . . . . . . 277 ILE N . 26913 2 163 . 1 1 62 62 GLY H H 1 8.468 0.020 . . . . . . 278 GLY HN . 26913 2 164 . 1 1 62 62 GLY C C 13 171.991 0.100 . . . . . . 278 GLY C . 26913 2 165 . 1 1 62 62 GLY CA C 13 43.543 0.100 . . . . . . 278 GLY CA . 26913 2 166 . 1 1 62 62 GLY N N 15 110.474 0.100 . . . . . . 278 GLY N . 26913 2 167 . 1 1 63 63 ASN H H 1 8.530 0.026 . . . . . . 279 ASN HN . 26913 2 168 . 1 1 63 63 ASN C C 13 172.914 0.100 . . . . . . 279 ASN C . 26913 2 169 . 1 1 63 63 ASN CA C 13 51.357 0.100 . . . . . . 279 ASN CA . 26913 2 170 . 1 1 63 63 ASN N N 15 113.839 0.100 . . . . . . 279 ASN N . 26913 2 171 . 1 1 64 64 GLU H H 1 8.799 0.020 . . . . . . 280 GLU HN . 26913 2 172 . 1 1 64 64 GLU C C 13 174.745 0.100 . . . . . . 280 GLU C . 26913 2 173 . 1 1 64 64 GLU CA C 13 54.177 0.100 . . . . . . 280 GLU CA . 26913 2 174 . 1 1 64 64 GLU N N 15 119.741 0.100 . . . . . . 280 GLU N . 26913 2 175 . 1 1 65 65 TYR H H 1 9.871 0.031 . . . . . . 281 TYR HN . 26913 2 176 . 1 1 65 65 TYR C C 13 176.188 0.100 . . . . . . 281 TYR C . 26913 2 177 . 1 1 65 65 TYR CA C 13 55.731 0.100 . . . . . . 281 TYR CA . 26913 2 178 . 1 1 65 65 TYR N N 15 128.151 0.100 . . . . . . 281 TYR N . 26913 2 179 . 1 1 66 66 GLY H H 1 9.751 0.035 . . . . . . 282 GLY HN . 26913 2 180 . 1 1 66 66 GLY C C 13 172.751 0.100 . . . . . . 282 GLY C . 26913 2 181 . 1 1 66 66 GLY CA C 13 45.563 0.100 . . . . . . 282 GLY CA . 26913 2 182 . 1 1 66 66 GLY N N 15 108.909 0.120 . . . . . . 282 GLY N . 26913 2 183 . 1 1 67 67 GLY H H 1 8.369 0.020 . . . . . . 283 GLY HN . 26913 2 184 . 1 1 67 67 GLY CA C 13 43.359 0.100 . . . . . . 283 GLY CA . 26913 2 185 . 1 1 67 67 GLY N N 15 111.849 0.100 . . . . . . 283 GLY N . 26913 2 186 . 1 1 68 68 LYS C C 13 177.766 0.100 . . . . . . 284 LYS C . 26913 2 187 . 1 1 69 69 GLY H H 1 9.120 0.020 . . . . . . 285 GLY HN . 26913 2 188 . 1 1 69 69 GLY CA C 13 43.900 0.100 . . . . . . 285 GLY CA . 26913 2 189 . 1 1 69 69 GLY N N 15 107.786 0.132 . . . . . . 285 GLY N . 26913 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_HA-CA-N_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode HA-CA-N_shifts _Assigned_chem_shift_list.Entry_ID 26913 _Assigned_chem_shift_list.ID 3 _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 2 '3D NCAHA' . . . 26913 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 26913 3 2 $TOPSPIN . . 26913 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 ALA HA H 1 5.908 0.020 . . . . . . 228 ALA HA . 26913 3 2 . 1 1 12 12 ALA CA C 13 49.168 0.100 . . . . . . 228 ALA CA . 26913 3 3 . 1 1 12 12 ALA N N 15 121.872 0.100 . . . . . . 228 ALA N . 26913 3 4 . 1 1 13 13 LYS HA H 1 4.680 0.020 . . . . . . 229 LYS HA . 26913 3 5 . 1 1 13 13 LYS CA C 13 59.708 0.100 . . . . . . 229 LYS CA . 26913 3 6 . 1 1 13 13 LYS N N 15 122.640 0.100 . . . . . . 229 LYS N . 26913 3 7 . 1 1 14 14 ASP HA H 1 5.785 0.020 . . . . . . 230 ASP HA . 26913 3 8 . 1 1 14 14 ASP CA C 13 52.973 0.100 . . . . . . 230 ASP CA . 26913 3 9 . 1 1 14 14 ASP N N 15 116.629 0.100 . . . . . . 230 ASP N . 26913 3 10 . 1 1 15 15 ILE HA H 1 4.765 0.020 . . . . . . 231 ILE HA . 26913 3 11 . 1 1 15 15 ILE CA C 13 60.733 0.100 . . . . . . 231 ILE CA . 26913 3 12 . 1 1 15 15 ILE N N 15 121.793 0.100 . . . . . . 231 ILE N . 26913 3 13 . 1 1 16 16 ARG HA H 1 5.684 0.020 . . . . . . 232 ARG HA . 26913 3 14 . 1 1 16 16 ARG CA C 13 53.985 0.100 . . . . . . 232 ARG CA . 26913 3 15 . 1 1 16 16 ARG N N 15 128.759 0.100 . . . . . . 232 ARG N . 26913 3 16 . 1 1 17 17 THR H H 1 8.768 0.020 . . . . . . 233 THR HN . 26913 3 17 . 1 1 17 17 THR HA H 1 5.451 0.020 . . . . . . 233 THR HA . 26913 3 18 . 1 1 17 17 THR CA C 13 59.260 0.108 . . . . . . 233 THR CA . 26913 3 19 . 1 1 17 17 THR N N 15 112.409 0.104 . . . . . . 233 THR N . 26913 3 20 . 1 1 18 18 GLU HA H 1 4.560 0.020 . . . . . . 234 GLU HA . 26913 3 21 . 1 1 18 18 GLU CA C 13 53.443 0.100 . . . . . . 234 GLU CA . 26913 3 22 . 1 1 18 18 GLU N N 15 118.870 0.100 . . . . . . 234 GLU N . 26913 3 23 . 1 1 19 19 GLU HA H 1 3.927 0.020 . . . . . . 235 GLU HA . 26913 3 24 . 1 1 19 19 GLU CA C 13 58.384 0.100 . . . . . . 235 GLU CA . 26913 3 25 . 1 1 19 19 GLU N N 15 116.064 0.100 . . . . . . 235 GLU N . 26913 3 26 . 1 1 20 20 ARG HA H 1 4.539 0.020 . . . . . . 236 ARG HA . 26913 3 27 . 1 1 20 20 ARG CA C 13 54.461 0.100 . . . . . . 236 ARG CA . 26913 3 28 . 1 1 20 20 ARG N N 15 122.056 0.100 . . . . . . 236 ARG N . 26913 3 29 . 1 1 21 21 ALA HA H 1 4.367 0.020 . . . . . . 237 ALA HA . 26913 3 30 . 1 1 21 21 ALA CA C 13 52.970 0.100 . . . . . . 237 ALA CA . 26913 3 31 . 1 1 21 21 ALA N N 15 125.051 0.100 . . . . . . 237 ALA N . 26913 3 32 . 1 1 22 22 ARG HA H 1 5.973 0.020 . . . . . . 238 ARG HA . 26913 3 33 . 1 1 22 22 ARG CA C 13 54.206 0.100 . . . . . . 238 ARG CA . 26913 3 34 . 1 1 22 22 ARG N N 15 117.406 0.100 . . . . . . 238 ARG N . 26913 3 35 . 1 1 23 23 VAL HA H 1 5.578 0.020 . . . . . . 239 VAL HA . 26913 3 36 . 1 1 23 23 VAL CA C 13 59.980 0.100 . . . . . . 239 VAL CA . 26913 3 37 . 1 1 23 23 VAL N N 15 122.099 0.100 . . . . . . 239 VAL N . 26913 3 38 . 1 1 24 24 GLN H H 1 9.165 0.020 . . . . . . 240 GLN HN . 26913 3 39 . 1 1 24 24 GLN HA H 1 5.595 0.020 . . . . . . 240 GLN HA . 26913 3 40 . 1 1 24 24 GLN CA C 13 52.347 0.139 . . . . . . 240 GLN CA . 26913 3 41 . 1 1 24 24 GLN N N 15 125.546 0.105 . . . . . . 240 GLN N . 26913 3 42 . 1 1 26 26 GLY HA2 H 1 3.938 0.020 . . . . . . 242 GLY HA1 . 26913 3 43 . 1 1 26 26 GLY HA3 H 1 4.435 0.020 . . . . . . 242 GLY HA2 . 26913 3 44 . 1 1 26 26 GLY CA C 13 43.479 0.100 . . . . . . 242 GLY CA . 26913 3 45 . 1 1 26 26 GLY N N 15 112.210 0.100 . . . . . . 242 GLY N . 26913 3 46 . 1 1 27 27 ASN HA H 1 5.610 0.020 . . . . . . 243 ASN HA . 26913 3 47 . 1 1 27 27 ASN CA C 13 51.115 0.100 . . . . . . 243 ASN CA . 26913 3 48 . 1 1 28 28 VAL HA H 1 4.546 0.020 . . . . . . 244 VAL HA . 26913 3 49 . 1 1 28 28 VAL CA C 13 61.977 0.100 . . . . . . 244 VAL CA . 26913 3 50 . 1 1 28 28 VAL N N 15 122.331 0.100 . . . . . . 244 VAL N . 26913 3 51 . 1 1 29 29 VAL HA H 1 4.691 0.020 . . . . . . 245 VAL HA . 26913 3 52 . 1 1 29 29 VAL CA C 13 60.878 0.100 . . . . . . 245 VAL CA . 26913 3 53 . 1 1 29 29 VAL N N 15 128.009 0.100 . . . . . . 245 VAL N . 26913 3 54 . 1 1 30 30 THR HA H 1 4.500 0.020 . . . . . . 246 THR HA . 26913 3 55 . 1 1 30 30 THR CA C 13 62.012 0.100 . . . . . . 246 THR CA . 26913 3 56 . 1 1 30 30 THR N N 15 115.792 0.100 . . . . . . 246 THR N . 26913 3 57 . 1 1 31 31 ALA HA H 1 3.933 0.020 . . . . . . 247 ALA HA . 26913 3 58 . 1 1 31 31 ALA CA C 13 55.998 0.100 . . . . . . 247 ALA CA . 26913 3 59 . 1 1 31 31 ALA N N 15 119.802 0.100 . . . . . . 247 ALA N . 26913 3 60 . 1 1 32 32 ALA HA H 1 4.197 0.020 . . . . . . 248 ALA HA . 26913 3 61 . 1 1 32 32 ALA CA C 13 54.820 0.100 . . . . . . 248 ALA CA . 26913 3 62 . 1 1 32 32 ALA N N 15 118.303 0.100 . . . . . . 248 ALA N . 26913 3 63 . 1 1 48 48 VAL HA H 1 6.073 0.020 . . . . . . 264 VAL HA . 26913 3 64 . 1 1 48 48 VAL CA C 13 56.828 0.100 . . . . . . 264 VAL CA . 26913 3 65 . 1 1 48 48 VAL N N 15 124.508 0.100 . . . . . . 264 VAL N . 26913 3 66 . 1 1 49 49 GLU HA H 1 4.810 0.020 . . . . . . 265 GLU HA . 26913 3 67 . 1 1 49 49 GLU CA C 13 59.250 0.100 . . . . . . 265 GLU CA . 26913 3 68 . 1 1 49 49 GLU N N 15 126.291 0.100 . . . . . . 265 GLU N . 26913 3 69 . 1 1 50 50 THR HA H 1 5.630 0.020 . . . . . . 266 THR HA . 26913 3 70 . 1 1 50 50 THR CA C 13 60.800 0.100 . . . . . . 266 THR CA . 26913 3 71 . 1 1 50 50 THR N N 15 111.858 0.100 . . . . . . 266 THR N . 26913 3 72 . 1 1 51 51 VAL HA H 1 5.070 0.020 . . . . . . 267 VAL HA . 26913 3 73 . 1 1 51 51 VAL CA C 13 60.483 0.100 . . . . . . 267 VAL CA . 26913 3 74 . 1 1 51 51 VAL N N 15 123.395 0.100 . . . . . . 267 VAL N . 26913 3 75 . 1 1 52 52 VAL HA H 1 5.312 0.020 . . . . . . 268 VAL HA . 26913 3 76 . 1 1 52 52 VAL CA C 13 61.029 0.100 . . . . . . 268 VAL CA . 26913 3 77 . 1 1 52 52 VAL N N 15 127.334 0.100 . . . . . . 268 VAL N . 26913 3 78 . 1 1 53 53 GLY HA2 H 1 3.022 0.020 . . . . . . 269 GLY HA1 . 26913 3 79 . 1 1 53 53 GLY HA3 H 1 5.095 0.020 . . . . . . 269 GLY HA2 . 26913 3 80 . 1 1 53 53 GLY CA C 13 44.134 0.100 . . . . . . 269 GLY CA . 26913 3 81 . 1 1 53 53 GLY N N 15 112.408 0.100 . . . . . . 269 GLY N . 26913 3 82 . 1 1 54 54 LYS HA H 1 4.924 0.020 . . . . . . 270 LYS HA . 26913 3 83 . 1 1 54 54 LYS CA C 13 54.078 0.100 . . . . . . 270 LYS CA . 26913 3 84 . 1 1 54 54 LYS N N 15 120.787 0.100 . . . . . . 270 LYS N . 26913 3 85 . 1 1 55 55 GLY HA2 H 1 3.913 0.020 . . . . . . 271 GLY HA1 . 26913 3 86 . 1 1 55 55 GLY CA C 13 47.988 0.100 . . . . . . 271 GLY CA . 26913 3 87 . 1 1 55 55 GLY N N 15 114.216 0.100 . . . . . . 271 GLY N . 26913 3 88 . 1 1 56 56 GLU HA H 1 4.417 0.020 . . . . . . 272 GLU HA . 26913 3 89 . 1 1 56 56 GLU CA C 13 53.910 0.100 . . . . . . 272 GLU CA . 26913 3 90 . 1 1 56 56 GLU N N 15 127.617 0.100 . . . . . . 272 GLU N . 26913 3 91 . 1 1 57 57 SER H H 1 7.666 0.020 . . . . . . 273 SER HN . 26913 3 92 . 1 1 57 57 SER HA H 1 4.334 0.020 . . . . . . 273 SER HA . 26913 3 93 . 1 1 57 57 SER CA C 13 59.064 0.109 . . . . . . 273 SER CA . 26913 3 94 . 1 1 57 57 SER N N 15 115.477 0.100 . . . . . . 273 SER N . 26913 3 95 . 1 1 58 58 ARG HA H 1 6.089 0.020 . . . . . . 274 ARG HA . 26913 3 96 . 1 1 58 58 ARG CA C 13 54.766 0.100 . . . . . . 274 ARG CA . 26913 3 97 . 1 1 58 58 ARG N N 15 117.355 0.100 . . . . . . 274 ARG N . 26913 3 98 . 1 1 59 59 VAL HA H 1 5.410 0.020 . . . . . . 275 VAL HA . 26913 3 99 . 1 1 59 59 VAL CA C 13 59.980 0.100 . . . . . . 275 VAL CA . 26913 3 100 . 1 1 59 59 VAL N N 15 122.099 0.100 . . . . . . 275 VAL N . 26913 3 101 . 1 1 60 60 LEU HA H 1 5.045 0.020 . . . . . . 276 LEU HA . 26913 3 102 . 1 1 60 60 LEU CA C 13 52.418 0.100 . . . . . . 276 LEU CA . 26913 3 103 . 1 1 60 60 LEU N N 15 129.329 0.100 . . . . . . 276 LEU N . 26913 3 104 . 1 1 61 61 ILE HA H 1 4.777 0.020 . . . . . . 277 ILE HA . 26913 3 105 . 1 1 61 61 ILE CA C 13 58.617 0.100 . . . . . . 277 ILE CA . 26913 3 106 . 1 1 61 61 ILE N N 15 129.244 0.100 . . . . . . 277 ILE N . 26913 3 107 . 1 1 62 62 GLY HA2 H 1 3.697 0.020 . . . . . . 278 GLY HA1 . 26913 3 108 . 1 1 62 62 GLY CA C 13 43.361 0.100 . . . . . . 278 GLY CA . 26913 3 109 . 1 1 62 62 GLY N N 15 110.613 0.100 . . . . . . 278 GLY N . 26913 3 110 . 1 1 64 64 GLU HA H 1 5.168 0.020 . . . . . . 280 GLU HA . 26913 3 111 . 1 1 64 64 GLU CA C 13 54.557 0.100 . . . . . . 280 GLU CA . 26913 3 112 . 1 1 64 64 GLU N N 15 119.728 0.100 . . . . . . 280 GLU N . 26913 3 113 . 1 1 65 65 TYR HA H 1 5.559 0.020 . . . . . . 281 TYR HA . 26913 3 114 . 1 1 65 65 TYR CA C 13 56.177 0.100 . . . . . . 281 TYR CA . 26913 3 115 . 1 1 65 65 TYR N N 15 128.402 0.100 . . . . . . 281 TYR N . 26913 3 116 . 1 1 67 67 GLY HA2 H 1 3.770 0.020 . . . . . . 283 GLY HA1 . 26913 3 117 . 1 1 67 67 GLY CA C 13 43.806 0.100 . . . . . . 283 GLY CA . 26913 3 118 . 1 1 67 67 GLY N N 15 112.956 0.100 . . . . . . 283 GLY N . 26913 3 119 . 1 1 71 71 TRP HA H 1 4.100 0.020 . . . . . . 287 TRP HA . 26913 3 120 . 1 1 71 71 TRP CA C 13 56.750 0.100 . . . . . . 287 TRP CA . 26913 3 121 . 1 1 71 71 TRP N N 15 117.614 0.100 . . . . . . 287 TRP N . 26913 3 stop_ save_