################################### # 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 18406 _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 20 ms' 1 $Sup35NM_1 solid 18406 1 2 NCA 1 $Sup35NM_1 solid 18406 1 3 NCACB 1 $Sup35NM_1 solid 18406 1 4 CANCO 1 $Sup35NM_1 solid 18406 1 5 NCOCX 1 $Sup35NM_1 solid 18406 1 6 NCACO 1 $Sup35NM_1 solid 18406 1 7 'DARR 100 ms' 1 $Sup35NM_1 solid 18406 1 8 NCOCA 1 $Sup35NM_1 solid 18406 1 9 NCACX 1 $Sup35NM_1 solid 18406 1 10 CCC 1 $Sup35NM_1 solid 18406 1 11 'HC INEPT' 1 $Sup35NM_1 solid 18406 1 12 NCO 1 $Sup35NM_1 solid 18406 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 24 24 SER C C 13 174.101 0.119 . 1 . 165 . . 4 SER C . 18406 1 2 . 1 1 24 24 SER CA C 13 58.758 0.140 . 1 . 166 . . 4 SER CA . 18406 1 3 . 1 1 24 24 SER CB C 13 60.786 0.100 . 1 . 167 . . 4 SER CB . 18406 1 4 . 1 1 24 24 SER N N 15 114.231 0.153 . 1 . 168 . . 4 SER N . 18406 1 5 . 1 1 25 25 ASN C C 13 175.622 0.081 . 1 . 112 . . 5 ASN C . 18406 1 6 . 1 1 25 25 ASN CA C 13 55.897 0.082 . 1 . 113 . . 5 ASN CA . 18406 1 7 . 1 1 25 25 ASN CB C 13 40.158 0.125 . 1 . 115 . . 5 ASN CB . 18406 1 8 . 1 1 25 25 ASN CG C 13 177.114 0.066 . 1 . 308 . . 5 ASN CG . 18406 1 9 . 1 1 25 25 ASN N N 15 116.589 0.133 . 1 . 114 . . 5 ASN N . 18406 1 10 . 1 1 25 25 ASN ND2 N 15 119.186 0.170 . 1 . 369 . . 5 ASN ND2 . 18406 1 11 . 1 1 26 26 GLN C C 13 176.341 0.023 . 1 . 160 . . 6 GLN C . 18406 1 12 . 1 1 26 26 GLN CA C 13 55.180 0.144 . 1 . 161 . . 6 GLN CA . 18406 1 13 . 1 1 26 26 GLN CB C 13 32.317 0.115 . 1 . 164 . . 6 GLN CB . 18406 1 14 . 1 1 26 26 GLN CG C 13 34.192 0.121 . 1 . 309 . . 6 GLN CG . 18406 1 15 . 1 1 26 26 GLN CD C 13 180.433 0.140 . 1 . 372 . . 6 GLN CD . 18406 1 16 . 1 1 26 26 GLN N N 15 121.369 0.128 . 1 . 162 . . 6 GLN N . 18406 1 17 . 1 1 26 26 GLN NE2 N 15 111.875 0.146 . 1 . 373 . . 6 GLN NE2 . 18406 1 18 . 1 1 27 27 GLY C C 13 173.796 0.091 . 1 . 97 . . 7 GLY C . 18406 1 19 . 1 1 27 27 GLY CA C 13 43.914 0.098 . 1 . 98 . . 7 GLY CA . 18406 1 20 . 1 1 27 27 GLY N N 15 105.979 0.150 . 1 . 99 . . 7 GLY N . 18406 1 21 . 1 1 28 28 ASN C C 13 176.723 0.097 . 1 . 147 . . 8 ASN C . 18406 1 22 . 1 1 28 28 ASN CA C 13 53.121 0.130 . 1 . 148 . . 8 ASN CA . 18406 1 23 . 1 1 28 28 ASN CB C 13 39.283 0.105 . 1 . 310 . . 8 ASN CB . 18406 1 24 . 1 1 28 28 ASN N N 15 121.095 0.330 . 1 . 149 . . 8 ASN N . 18406 1 25 . 1 1 29 29 ASN C C 13 173.965 0.088 . 1 . 143 . . 9 ASN C . 18406 1 26 . 1 1 29 29 ASN CA C 13 54.436 0.090 . 1 . 144 . . 9 ASN CA . 18406 1 27 . 1 1 29 29 ASN CB C 13 37.134 0.087 . 1 . 146 . . 9 ASN CB . 18406 1 28 . 1 1 29 29 ASN CG C 13 178.304 0.105 . 1 . 374 . . 9 ASN CG . 18406 1 29 . 1 1 29 29 ASN N N 15 121.511 0.152 . 1 . 145 . . 9 ASN N . 18406 1 30 . 1 1 30 30 GLN C C 13 175.490 0.068 . 1 . 131 . . 10 GLN C . 18406 1 31 . 1 1 30 30 GLN CA C 13 56.399 0.119 . 1 . 132 . . 10 GLN CA . 18406 1 32 . 1 1 30 30 GLN CB C 13 30.357 0.085 . 1 . 133 . . 10 GLN CB . 18406 1 33 . 1 1 30 30 GLN CG C 13 34.665 0.147 . 1 . 311 . . 10 GLN CG . 18406 1 34 . 1 1 30 30 GLN CD C 13 179.464 0.076 . 1 . 312 . . 10 GLN CD . 18406 1 35 . 1 1 30 30 GLN N N 15 121.714 0.252 . 1 . 134 . . 10 GLN N . 18406 1 36 . 1 1 30 30 GLN NE2 N 15 114.698 0.093 . 1 . 364 . . 10 GLN NE2 . 18406 1 37 . 1 1 31 31 GLN C C 13 173.193 0.132 . 1 . 127 . . 11 GLN C . 18406 1 38 . 1 1 31 31 GLN CA C 13 54.561 0.127 . 1 . 128 . . 11 GLN CA . 18406 1 39 . 1 1 31 31 GLN CB C 13 32.614 0.111 . 1 . 129 . . 11 GLN CB . 18406 1 40 . 1 1 31 31 GLN CG C 13 33.704 0.098 . 1 . 313 . . 11 GLN CG . 18406 1 41 . 1 1 31 31 GLN CD C 13 178.570 0.047 . 1 . 314 . . 11 GLN CD . 18406 1 42 . 1 1 31 31 GLN N N 15 126.876 0.208 . 1 . 130 . . 11 GLN N . 18406 1 43 . 1 1 31 31 GLN NE2 N 15 110.675 0.002 . 1 . 367 . . 11 GLN NE2 . 18406 1 44 . 1 1 32 32 ASN C C 13 172.112 0.100 . 1 . 123 . . 12 ASN C . 18406 1 45 . 1 1 32 32 ASN CA C 13 52.406 0.086 . 1 . 124 . . 12 ASN CA . 18406 1 46 . 1 1 32 32 ASN CB C 13 43.348 0.104 . 1 . 126 . . 12 ASN CB . 18406 1 47 . 1 1 32 32 ASN CG C 13 176.983 0.100 . 1 . 315 . . 12 ASN CG . 18406 1 48 . 1 1 32 32 ASN N N 15 120.836 0.139 . 1 . 125 . . 12 ASN N . 18406 1 49 . 1 1 32 32 ASN ND2 N 15 120.390 0.001 . 1 . 370 . . 12 ASN ND2 . 18406 1 50 . 1 1 33 33 TYR C C 13 173.963 0.092 . 1 . 137 . . 13 TYR C . 18406 1 51 . 1 1 33 33 TYR CA C 13 56.871 0.113 . 1 . 136 . . 13 TYR CA . 18406 1 52 . 1 1 33 33 TYR CB C 13 39.693 0.155 . 1 . 138 . . 13 TYR CB . 18406 1 53 . 1 1 33 33 TYR CG C 13 130.839 0.015 . 1 . 1488 . . 13 TYR CG . 18406 1 54 . 1 1 33 33 TYR CD1 C 13 132.557 0.014 . 3 . 1491 . . 13 TYR CD1 . 18406 1 55 . 1 1 33 33 TYR CD2 C 13 132.557 0.014 . 3 . 1491 . . 13 TYR CD2 . 18406 1 56 . 1 1 33 33 TYR CE1 C 13 118.397 0.014 . 3 . 1490 . . 13 TYR CE1 . 18406 1 57 . 1 1 33 33 TYR CE2 C 13 118.397 0.014 . 3 . 1490 . . 13 TYR CE2 . 18406 1 58 . 1 1 33 33 TYR CZ C 13 156.569 0.014 . 1 . 1489 . . 13 TYR CZ . 18406 1 59 . 1 1 33 33 TYR N N 15 123.508 0.173 . 1 . 135 . . 13 TYR N . 18406 1 60 . 1 1 34 34 GLN C C 13 175.621 0.012 . 1 . 141 . . 14 GLN C . 18406 1 61 . 1 1 34 34 GLN CA C 13 55.294 0.125 . 1 . 140 . . 14 GLN CA . 18406 1 62 . 1 1 34 34 GLN CB C 13 32.734 0.337 . 1 . 326 . . 14 GLN CB . 18406 1 63 . 1 1 34 34 GLN CG C 13 33.046 0.045 . 1 . 350 . . 14 GLN CG . 18406 1 64 . 1 1 34 34 GLN CD C 13 178.861 0.090 . 1 . 317 . . 14 GLN CD . 18406 1 65 . 1 1 34 34 GLN N N 15 125.898 0.216 . 1 . 142 . . 14 GLN N . 18406 1 66 . 1 1 34 34 GLN NE2 N 15 109.133 0.065 . 1 . 365 . . 14 GLN NE2 . 18406 1 67 . 1 1 37 37 SER C C 13 174.867 0.066 . 1 . 174 . . 17 SER C . 18406 1 68 . 1 1 37 37 SER CA C 13 59.153 0.167 . 1 . 175 . . 17 SER CA . 18406 1 69 . 1 1 37 37 SER CB C 13 60.919 0.062 . 1 . 318 . . 17 SER CB . 18406 1 70 . 1 1 37 37 SER N N 15 107.263 0.228 . 1 . 176 . . 17 SER N . 18406 1 71 . 1 1 38 38 GLN C C 13 174.649 0.008 . 1 . 615 . . 18 GLN C . 18406 1 72 . 1 1 38 38 GLN CA C 13 55.271 0.076 . 1 . 614 . . 18 GLN CA . 18406 1 73 . 1 1 38 38 GLN CB C 13 31.626 0.008 . 1 . 616 . . 18 GLN CB . 18406 1 74 . 1 1 38 38 GLN N N 15 121.040 0.214 . 1 . 613 . . 18 GLN N . 18406 1 75 . 1 1 40 40 GLY C C 13 174.069 0.076 . 1 . 119 . . 20 GLY C . 18406 1 76 . 1 1 40 40 GLY CA C 13 45.827 0.030 . 1 . 181 . . 20 GLY CA . 18406 1 77 . 1 1 40 40 GLY N N 15 109.982 0.000 . 1 . 182 . . 20 GLY N . 18406 1 78 . 1 1 41 41 ASN C C 13 175.916 0.049 . 1 . 116 . . 21 ASN C . 18406 1 79 . 1 1 41 41 ASN CA C 13 52.402 0.081 . 1 . 117 . . 21 ASN CA . 18406 1 80 . 1 1 41 41 ASN CB C 13 39.310 0.014 . 1 . 320 . . 21 ASN CB . 18406 1 81 . 1 1 41 41 ASN CG C 13 176.875 0.060 . 1 . 321 . . 21 ASN CG . 18406 1 82 . 1 1 41 41 ASN N N 15 119.800 0.250 . 1 . 118 . . 21 ASN N . 18406 1 83 . 1 1 42 42 GLN C C 13 176.463 0.058 . 1 . 122 . . 22 GLN C . 18406 1 84 . 1 1 42 42 GLN CA C 13 55.138 0.092 . 1 . 121 . . 22 GLN CA . 18406 1 85 . 1 1 42 42 GLN CB C 13 32.847 0.033 . 1 . 307 . . 22 GLN CB . 18406 1 86 . 1 1 42 42 GLN CG C 13 33.355 0.063 . 1 . 375 . . 22 GLN CG . 18406 1 87 . 1 1 42 42 GLN CD C 13 178.130 0.036 . 1 . 319 . . 22 GLN CD . 18406 1 88 . 1 1 42 42 GLN N N 15 116.400 0.173 . 1 . 120 . . 22 GLN N . 18406 1 89 . 1 1 42 42 GLN NE2 N 15 112.528 0.000 . 1 . 368 . . 22 GLN NE2 . 18406 1 90 . 1 1 43 43 GLN C C 13 175.941 0.078 . 1 . 151 . . 23 GLN C . 18406 1 91 . 1 1 43 43 GLN CA C 13 53.985 0.083 . 1 . 152 . . 23 GLN CA . 18406 1 92 . 1 1 43 43 GLN CB C 13 32.112 0.169 . 1 . 155 . . 23 GLN CB . 18406 1 93 . 1 1 43 43 GLN CD C 13 178.377 0.102 . 1 . 325 . . 23 GLN CD . 18406 1 94 . 1 1 43 43 GLN N N 15 123.442 0.193 . 1 . 153 . . 23 GLN N . 18406 1 95 . 1 1 43 43 GLN NE2 N 15 107.336 0.070 . 1 . 371 . . 23 GLN NE2 . 18406 1 96 . 1 1 44 44 GLN C C 13 174.649 0.081 . 1 . 158 . . 24 GLN C . 18406 1 97 . 1 1 44 44 GLN CA C 13 55.437 0.133 . 1 . 157 . . 24 GLN CA . 18406 1 98 . 1 1 44 44 GLN CB C 13 27.733 0.112 . 1 . 159 . . 24 GLN CB . 18406 1 99 . 1 1 44 44 GLN CG C 13 32.775 0.096 . 1 . 323 . . 24 GLN CG . 18406 1 100 . 1 1 44 44 GLN CD C 13 177.328 0.124 . 1 . 324 . . 24 GLN CD . 18406 1 101 . 1 1 44 44 GLN N N 15 132.865 0.173 . 1 . 156 . . 24 GLN N . 18406 1 102 . 1 1 44 44 GLN NE2 N 15 107.360 0.085 . 1 . 366 . . 24 GLN NE2 . 18406 1 103 . 1 1 45 45 GLY C C 13 171.181 0.080 . 1 . 101 . . 25 GLY C . 18406 1 104 . 1 1 45 45 GLY CA C 13 44.207 0.120 . 1 . 102 . . 25 GLY CA . 18406 1 105 . 1 1 45 45 GLY N N 15 113.067 0.266 . 1 . 103 . . 25 GLY N . 18406 1 106 . 1 1 46 46 ASN C C 13 175.080 0.098 . 1 . 104 . . 26 ASN C . 18406 1 107 . 1 1 46 46 ASN CA C 13 51.837 0.086 . 1 . 105 . . 26 ASN CA . 18406 1 108 . 1 1 46 46 ASN CB C 13 42.014 0.097 . 1 . 107 . . 26 ASN CB . 18406 1 109 . 1 1 46 46 ASN CG C 13 177.150 0.094 . 1 . 322 . . 26 ASN CG . 18406 1 110 . 1 1 46 46 ASN N N 15 115.217 0.182 . 1 . 106 . . 26 ASN N . 18406 1 111 . 1 1 47 47 ASN C C 13 177.245 0.065 . 1 . 172 . . 27 ASN C . 18406 1 112 . 1 1 47 47 ASN CA C 13 52.407 0.082 . 1 . 110 . . 27 ASN CA . 18406 1 113 . 1 1 47 47 ASN CB C 13 43.967 0.148 . 1 . 111 . . 27 ASN CB . 18406 1 114 . 1 1 47 47 ASN CG C 13 174.904 0.134 . 1 . 376 . . 27 ASN CG . 18406 1 115 . 1 1 47 47 ASN N N 15 114.990 0.062 . 1 . 109 . . 27 ASN N . 18406 1 116 . 1 1 48 48 ARG N N 15 118.300 0.047 . 1 . 173 . . 28 ARG N . 18406 1 stop_ save_