################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18407 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference _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 'DARR 100 ms' 1 $Sup35p solid 18407 1 2 'DARR 20ms' 1 $Sup35p solid 18407 1 3 NCA 1 $Sup35p solid 18407 1 4 NCACB 1 $Sup35p solid 18407 1 5 NCOCA 1 $Sup35p solid 18407 1 6 'HC INEPT' 1 $Sup35p solid 18407 1 7 NCACO 1 $Sup35p solid 18407 1 8 CCC 1 $Sup35p solid 18407 1 9 NCACX 1 $Sup35p solid 18407 1 10 NCO 1 $Sup35p solid 18407 1 11 NCOCX 1 $Sup35p solid 18407 1 12 CANCO 1 $Sup35p solid 18407 1 13 DREAM 1 $Sup35p solid 18407 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 22 22 SER C C 13 175.777 0.076 . 1 . 53 . . 2 SER C . 18407 1 2 . 1 1 22 22 SER CA C 13 56.223 0.169 . 1 . 54 . . 2 SER CA . 18407 1 3 . 1 1 22 22 SER CB C 13 65.107 0.149 . 1 . 336 . . 2 SER CB . 18407 1 4 . 1 1 22 22 SER N N 15 117.068 0.196 . 1 . 55 . . 2 SER N . 18407 1 5 . 1 1 23 23 ASP C C 13 173.820 0.09 . 1 . 332 . . 3 ASP C . 18407 1 6 . 1 1 23 23 ASP CA C 13 56.125 0.147 . 1 . 330 . . 3 ASP CA . 18407 1 7 . 1 1 23 23 ASP CB C 13 39.829 0.133 . 1 . 329 . . 3 ASP CB . 18407 1 8 . 1 1 23 23 ASP CG C 13 182.811 0.102 . 1 . 333 . . 3 ASP CG . 18407 1 9 . 1 1 23 23 ASP N N 15 125.527 0.159 . 1 . 331 . . 3 ASP N . 18407 1 10 . 1 1 24 24 SER C C 13 170.977 0.084 . 1 . 14 . . 4 SER C . 18407 1 11 . 1 1 24 24 SER CA C 13 58.901 0.115 . 1 . 12 . . 4 SER CA . 18407 1 12 . 1 1 24 24 SER CB C 13 70.937 0.108 . 1 . 13 . . 4 SER CB . 18407 1 13 . 1 1 24 24 SER N N 15 111.623 0.136 . 1 . 11 . . 4 SER N . 18407 1 14 . 1 1 25 25 ASN C C 13 174.163 0.072 . 1 . 351 . . 5 ASN C . 18407 1 15 . 1 1 25 25 ASN CA C 13 53.197 0.117 . 1 . 56 . . 5 ASN CA . 18407 1 16 . 1 1 25 25 ASN CB C 13 42.449 0.067 . 1 . 1358 . . 5 ASN CB . 18407 1 17 . 1 1 25 25 ASN CG C 13 175.356 0.112 . 1 . 1453 . . 5 ASN CG . 18407 1 18 . 1 1 25 25 ASN N N 15 117.067 0.107 . 1 . 57 . . 5 ASN N . 18407 1 19 . 1 1 25 25 ASN ND2 N 15 111.337 . . 1 . 1454 . . 5 ASN ND2 . 18407 1 20 . 1 1 26 26 GLN C C 13 174.424 0.043 . 1 . 362 . . 6 GLN C . 18407 1 21 . 1 1 26 26 GLN CA C 13 54.152 0.124 . 1 . 358 . . 6 GLN CA . 18407 1 22 . 1 1 26 26 GLN CB C 13 33.448 0.172 . 1 . 383 . . 6 GLN CB . 18407 1 23 . 1 1 26 26 GLN CG C 13 35.623 0.003 . 1 . 1429 . . 6 GLN CG . 18407 1 24 . 1 1 26 26 GLN CD C 13 179.943 0.06 . 1 . 1430 . . 6 GLN CD . 18407 1 25 . 1 1 26 26 GLN N N 15 120.866 0.226 . 1 . 357 . . 6 GLN N . 18407 1 26 . 1 1 26 26 GLN NE2 N 15 110.746 0.134 . 1 . 1444 . . 6 GLN NE2 . 18407 1 27 . 1 1 27 27 GLY C C 13 173.196 0.043 . 1 . 25 . . 7 GLY C . 18407 1 28 . 1 1 27 27 GLY CA C 13 44.525 0.113 . 1 . 24 . . 7 GLY CA . 18407 1 29 . 1 1 27 27 GLY N N 15 115.383 0.141 . 1 . 23 . . 7 GLY N . 18407 1 30 . 1 1 28 28 ASN C C 13 174.603 0.001 . 1 . 1433 . . 8 ASN C . 18407 1 31 . 1 1 28 28 ASN CA C 13 53.106 0.073 . 1 . 1431 . . 8 ASN CA . 18407 1 32 . 1 1 28 28 ASN CB C 13 42.928 0.15 . 1 . 1432 . . 8 ASN CB . 18407 1 33 . 1 1 28 28 ASN N N 15 121.842 0.178 . 1 . 52 . . 8 ASN N . 18407 1 34 . 1 1 29 29 ASN C C 13 174.146 0.117 . 1 . 9 . . 9 ASN C . 18407 1 35 . 1 1 29 29 ASN CA C 13 52.966 0.119 . 1 . 10 . . 9 ASN CA . 18407 1 36 . 1 1 29 29 ASN CB C 13 41.436 0.108 . 1 . 340 . . 9 ASN CB . 18407 1 37 . 1 1 29 29 ASN CG C 13 172.989 0.042 . 1 . 341 . . 9 ASN CG . 18407 1 38 . 1 1 29 29 ASN N N 15 121.502 0.124 . 1 . 338 . . 9 ASN N . 18407 1 39 . 1 1 29 29 ASN ND2 N 15 117.004 0.001 . 1 . 384 . . 9 ASN ND2 . 18407 1 40 . 1 1 30 30 GLN C C 13 175.529 0.108 . 1 . 5 . . 10 GLN C . 18407 1 41 . 1 1 30 30 GLN CA C 13 55.313 0.148 . 1 . 6 . . 10 GLN CA . 18407 1 42 . 1 1 30 30 GLN CB C 13 31.725 0.1 . 1 . 8 . . 10 GLN CB . 18407 1 43 . 1 1 30 30 GLN CG C 13 32.984 0.165 . 1 . 337 . . 10 GLN CG . 18407 1 44 . 1 1 30 30 GLN CD C 13 178.361 0.08 . 1 . 339 . . 10 GLN CD . 18407 1 45 . 1 1 30 30 GLN N N 15 128.436 0.125 . 1 . 7 . . 10 GLN N . 18407 1 46 . 1 1 30 30 GLN NE2 N 15 111.356 0.201 . 1 . 377 . . 10 GLN NE2 . 18407 1 47 . 1 1 31 31 GLN C C 13 174.390 0.087 . 1 . 4 . . 11 GLN C . 18407 1 48 . 1 1 31 31 GLN CA C 13 53.956 0.171 . 1 . 1 . . 11 GLN CA . 18407 1 49 . 1 1 31 31 GLN CB C 13 35.873 0.14 . 1 . 3 . . 11 GLN CB . 18407 1 50 . 1 1 31 31 GLN CG C 13 37.299 0.018 . 1 . 342 . . 11 GLN CG . 18407 1 51 . 1 1 31 31 GLN CD C 13 180.143 0.077 . 1 . 1268 . . 11 GLN CD . 18407 1 52 . 1 1 31 31 GLN N N 15 117.573 0.089 . 1 . 2 . . 11 GLN N . 18407 1 53 . 1 1 31 31 GLN NE2 N 15 115.732 0.132 . 1 . 1269 . . 11 GLN NE2 . 18407 1 54 . 1 1 39 39 ASN C C 13 176.499 0.111 . 1 . 33 . . 19 ASN C . 18407 1 55 . 1 1 39 39 ASN CA C 13 53.050 0.107 . 1 . 34 . . 19 ASN CA . 18407 1 56 . 1 1 39 39 ASN CB C 13 42.704 0.101 . 1 . 35 . . 19 ASN CB . 18407 1 57 . 1 1 39 39 ASN CG C 13 175.101 0.052 . 1 . 1451 . . 19 ASN CG . 18407 1 58 . 1 1 39 39 ASN N N 15 117.151 0.091 . 1 . 36 . . 19 ASN N . 18407 1 59 . 1 1 39 39 ASN ND2 N 15 111.342 0.005 . 1 . 1452 . . 19 ASN ND2 . 18407 1 60 . 1 1 40 40 GLY C C 13 172.395 0.148 . 1 . 26 . . 20 GLY C . 18407 1 61 . 1 1 40 40 GLY CA C 13 46.047 0.085 . 1 . 27 . . 20 GLY CA . 18407 1 62 . 1 1 40 40 GLY N N 15 109.935 0.255 . 1 . 28 . . 20 GLY N . 18407 1 63 . 1 1 41 41 ASN C C 13 174.920 0.031 . 1 . 32 . . 21 ASN C . 18407 1 64 . 1 1 41 41 ASN CA C 13 51.074 0.126 . 1 . 30 . . 21 ASN CA . 18407 1 65 . 1 1 41 41 ASN CB C 13 41.415 0.122 . 1 . 29 . . 21 ASN CB . 18407 1 66 . 1 1 41 41 ASN CG C 13 177.501 0.05 . 1 . 49 . . 21 ASN CG . 18407 1 67 . 1 1 41 41 ASN N N 15 123.483 0.136 . 1 . 31 . . 21 ASN N . 18407 1 68 . 1 1 42 42 GLN C C 13 176.725 0.081 . 1 . 37 . . 22 GLN C . 18407 1 69 . 1 1 42 42 GLN CA C 13 54.580 0.123 . 1 . 38 . . 22 GLN CA . 18407 1 70 . 1 1 42 42 GLN CB C 13 33.382 0.103 . 1 . 40 . . 22 GLN CB . 18407 1 71 . 1 1 42 42 GLN CG C 13 32.232 0.089 . 1 . 1445 . . 22 GLN CG . 18407 1 72 . 1 1 42 42 GLN CD C 13 177.356 0.047 . 1 . 334 . . 22 GLN CD . 18407 1 73 . 1 1 42 42 GLN N N 15 117.027 0.149 . 1 . 39 . . 22 GLN N . 18407 1 74 . 1 1 42 42 GLN NE2 N 15 113.266 0.154 . 1 . 378 . . 22 GLN NE2 . 18407 1 75 . 1 1 43 43 GLN C C 13 173.905 0.166 . 1 . 46 . . 23 GLN C . 18407 1 76 . 1 1 43 43 GLN CA C 13 55.202 0.169 . 1 . 48 . . 23 GLN CA . 18407 1 77 . 1 1 43 43 GLN CB C 13 32.404 0.083 . 1 . 335 . . 23 GLN CB . 18407 1 78 . 1 1 43 43 GLN CG C 13 34.669 0.001 . 1 . 1434 . . 23 GLN CG . 18407 1 79 . 1 1 43 43 GLN N N 15 124.234 0.188 . 1 . 61 . . 23 GLN N . 18407 1 80 . 1 1 44 44 GLN C C 13 174.508 0.077 . 1 . 18 . . 24 GLN C . 18407 1 81 . 1 1 44 44 GLN CA C 13 54.569 0.109 . 1 . 19 . . 24 GLN CA . 18407 1 82 . 1 1 44 44 GLN CB C 13 34.329 0.032 . 1 . 75 . . 24 GLN CB . 18407 1 83 . 1 1 44 44 GLN CG C 13 34.194 0.11 . 1 . 1271 . . 24 GLN CG . 18407 1 84 . 1 1 44 44 GLN CD C 13 177.018 0.142 . 1 . 1270 . . 24 GLN CD . 18407 1 85 . 1 1 44 44 GLN N N 15 131.801 0.118 . 1 . 60 . . 24 GLN N . 18407 1 86 . 1 1 44 44 GLN NE2 N 15 110.754 0.136 . 1 . 1272 . . 24 GLN NE2 . 18407 1 87 . 1 1 45 45 GLY C C 13 173.051 0.046 . 1 . 15 . . 25 GLY C . 18407 1 88 . 1 1 45 45 GLY CA C 13 46.205 0.072 . 1 . 16 . . 25 GLY CA . 18407 1 89 . 1 1 45 45 GLY N N 15 117.017 0.098 . 1 . 17 . . 25 GLY N . 18407 1 90 . 1 1 46 46 ASN C C 13 176.314 0.07 . 1 . 352 . . 26 ASN C . 18407 1 91 . 1 1 46 46 ASN CA C 13 50.401 0.117 . 1 . 21 . . 26 ASN CA . 18407 1 92 . 1 1 46 46 ASN CB C 13 40.967 0.063 . 1 . 20 . . 26 ASN CB . 18407 1 93 . 1 1 46 46 ASN CG C 13 176.859 0.092 . 1 . 353 . . 26 ASN CG . 18407 1 94 . 1 1 46 46 ASN N N 15 120.719 0.145 . 1 . 22 . . 26 ASN N . 18407 1 95 . 1 1 46 46 ASN ND2 N 15 111.519 0.037 . 1 . 379 . . 26 ASN ND2 . 18407 1 96 . 1 1 47 47 ASN C C 13 175.364 0.144 . 1 . 356 . . 27 ASN C . 18407 1 97 . 1 1 47 47 ASN CA C 13 53.225 0.155 . 1 . 355 . . 27 ASN CA . 18407 1 98 . 1 1 47 47 ASN CB C 13 41.129 0.083 . 1 . 380 . . 27 ASN CB . 18407 1 99 . 1 1 47 47 ASN N N 15 117.219 0.1 . 1 . 354 . . 27 ASN N . 18407 1 100 . 1 1 48 48 ARG C C 13 173.698 0.066 . 1 . 361 . . 28 ARG C . 18407 1 101 . 1 1 48 48 ARG CA C 13 56.405 0.131 . 1 . 360 . . 28 ARG CA . 18407 1 102 . 1 1 48 48 ARG CB C 13 34.133 0.142 . 1 . 381 . . 28 ARG CB . 18407 1 103 . 1 1 48 48 ARG CG C 13 28.162 0.145 . 1 . 382 . . 28 ARG CG . 18407 1 104 . 1 1 48 48 ARG CD C 13 44.692 0.126 . 1 . 1286 . . 28 ARG CD . 18407 1 105 . 1 1 48 48 ARG CZ C 13 158.825 0.084 . 1 . 1285 . . 28 ARG CZ . 18407 1 106 . 1 1 48 48 ARG N N 15 124.635 0.149 . 1 . 359 . . 28 ARG N . 18407 1 107 . 1 1 48 48 ARG NE N 15 82.226 0.0 . 1 . 1287 . . 28 ARG NE . 18407 1 108 . 1 1 49 49 TYR C C 13 175.609 0.113 . 1 . 45 . . 29 TYR C . 18407 1 109 . 1 1 49 49 TYR CA C 13 57.504 0.117 . 1 . 44 . . 29 TYR CA . 18407 1 110 . 1 1 49 49 TYR CB C 13 42.819 0.001 . 1 . 47 . . 29 TYR CB . 18407 1 111 . 1 1 49 49 TYR N N 15 132.228 0.069 . 1 . 43 . . 29 TYR N . 18407 1 112 . 1 1 50 50 GLN C C 13 174.593 0.0 . 1 . 1450 . . 30 GLN C . 18407 1 113 . 1 1 50 50 GLN CA C 13 53.806 0.08 . 1 . 1447 . . 30 GLN CA . 18407 1 114 . 1 1 50 50 GLN CB C 13 32.939 0.0 . 1 . 1448 . . 30 GLN CB . 18407 1 115 . 1 1 50 50 GLN CG C 13 36.468 0.001 . 1 . 1449 . . 30 GLN CG . 18407 1 116 . 1 1 50 50 GLN N N 15 117.125 0.101 . 1 . 1446 . . 30 GLN N . 18407 1 stop_ save_