################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51009 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Flutemetamol-bound Ab40 in vitro major conformation' _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 $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 13C-detected NCA' . . . 51009 1 2 '2D 13C-detected CORD' . . . 51009 1 3 '3D NCACX' . . . 51009 1 4 '3D NCOCX' . . . 51009 1 5 '3D CONCA' . . . 51009 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 $software_1 . . 51009 1 2 $software_2 . . 51009 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 ASP C C 13 172.377 0.077 . . . . . . . 1 ASP C . 51009 1 2 . 1 . 1 1 1 ASP CA C 13 54.497 0.132 . . . . . . . 1 ASP CA . 51009 1 3 . 1 . 1 1 1 ASP CB C 13 41.949 0.136 . . . . . . . 1 ASP CB . 51009 1 4 . 1 . 1 1 1 ASP N N 15 38.060 0.163 . . . . . . . 1 ASP N . 51009 1 5 . 1 . 1 2 2 ALA C C 13 175.503 0.089 . . . . . . . 2 ALA C . 51009 1 6 . 1 . 1 2 2 ALA CA C 13 50.778 0.077 . . . . . . . 2 ALA CA . 51009 1 7 . 1 . 1 2 2 ALA CB C 13 23.351 0.265 . . . . . . . 2 ALA CB . 51009 1 8 . 1 . 1 2 2 ALA N N 15 121.009 0.074 . . . . . . . 2 ALA N . 51009 1 9 . 1 . 1 3 3 GLU CA C 13 54.735 0.058 . . . . . . . 3 GLU CA . 51009 1 10 . 1 . 1 3 3 GLU CB C 13 33.899 0.037 . . . . . . . 3 GLU CB . 51009 1 11 . 1 . 1 3 3 GLU CG C 13 36.075 0.339 . . . . . . . 3 GLU CG . 51009 1 12 . 1 . 1 3 3 GLU CD C 13 182.804 0.000 . . . . . . . 3 GLU CD . 51009 1 13 . 1 . 1 3 3 GLU N N 15 121.530 0.303 . . . . . . . 3 GLU N . 51009 1 14 . 1 . 1 5 5 ARG CG C 13 27.545 0.024 . . . . . . . 5 ARG CG . 51009 1 15 . 1 . 1 5 5 ARG CD C 13 43.760 0.053 . . . . . . . 5 ARG CD . 51009 1 16 . 1 . 1 5 5 ARG NE N 15 85.393 0.039 . . . . . . . 5 ARG NE . 51009 1 17 . 1 . 1 8 8 SER C C 13 173.600 0.236 . . . . . . . 8 SER C . 51009 1 18 . 1 . 1 8 8 SER CA C 13 56.142 0.145 . . . . . . . 8 SER CA . 51009 1 19 . 1 . 1 8 8 SER CB C 13 66.120 0.048 . . . . . . . 8 SER CB . 51009 1 20 . 1 . 1 8 8 SER N N 15 114.694 0.330 . . . . . . . 8 SER N . 51009 1 21 . 1 . 1 9 9 GLY C C 13 171.603 0.114 . . . . . . . 9 GLY C . 51009 1 22 . 1 . 1 9 9 GLY CA C 13 45.028 0.117 . . . . . . . 9 GLY CA . 51009 1 23 . 1 . 1 9 9 GLY N N 15 109.075 0.165 . . . . . . . 9 GLY N . 51009 1 24 . 1 . 1 10 10 TYR C C 13 175.400 0.217 . . . . . . . 10 TYR C . 51009 1 25 . 1 . 1 10 10 TYR CA C 13 57.003 0.171 . . . . . . . 10 TYR CA . 51009 1 26 . 1 . 1 10 10 TYR CB C 13 42.537 0.094 . . . . . . . 10 TYR CB . 51009 1 27 . 1 . 1 10 10 TYR CE1 C 13 118.166 0.004 . . . . . . . 10 TYR CE . 51009 1 28 . 1 . 1 10 10 TYR CE2 C 13 118.166 0.004 . . . . . . . 10 TYR CE . 51009 1 29 . 1 . 1 10 10 TYR N N 15 121.361 0.223 . . . . . . . 10 TYR N . 51009 1 30 . 1 . 1 11 11 GLU C C 13 174.940 0.086 . . . . . . . 11 GLU C . 51009 1 31 . 1 . 1 11 11 GLU CA C 13 54.957 0.183 . . . . . . . 11 GLU CA . 51009 1 32 . 1 . 1 11 11 GLU CB C 13 33.397 0.157 . . . . . . . 11 GLU CB . 51009 1 33 . 1 . 1 11 11 GLU CG C 13 37.422 0.043 . . . . . . . 11 GLU CG . 51009 1 34 . 1 . 1 11 11 GLU CD C 13 181.153 0.031 . . . . . . . 11 GLU CD . 51009 1 35 . 1 . 1 11 11 GLU N N 15 126.001 0.195 . . . . . . . 11 GLU N . 51009 1 36 . 1 . 1 12 12 VAL C C 13 175.265 0.119 . . . . . . . 12 VAL C . 51009 1 37 . 1 . 1 12 12 VAL CA C 13 60.554 0.064 . . . . . . . 12 VAL CA . 51009 1 38 . 1 . 1 12 12 VAL CB C 13 35.278 0.302 . . . . . . . 12 VAL CB . 51009 1 39 . 1 . 1 12 12 VAL CG1 C 13 20.801 0.056 . . . . . . . 12 VAL CG1 . 51009 1 40 . 1 . 1 12 12 VAL N N 15 126.774 0.185 . . . . . . . 12 VAL N . 51009 1 41 . 1 . 1 13 13 HIS C C 13 173.754 0.058 . . . . . . . 13 HIS C . 51009 1 42 . 1 . 1 13 13 HIS CA C 13 53.427 0.135 . . . . . . . 13 HIS CA . 51009 1 43 . 1 . 1 13 13 HIS CB C 13 31.951 0.086 . . . . . . . 13 HIS CB . 51009 1 44 . 1 . 1 13 13 HIS CG C 13 135.746 0.050 . . . . . . . 13 HIS CG . 51009 1 45 . 1 . 1 13 13 HIS CD2 C 13 117.772 0.159 . . . . . . . 13 HIS CD2 . 51009 1 46 . 1 . 1 13 13 HIS CE1 C 13 137.735 0.135 . . . . . . . 13 HIS CE1 . 51009 1 47 . 1 . 1 13 13 HIS N N 15 122.658 0.186 . . . . . . . 13 HIS N . 51009 1 48 . 1 . 1 14 14 HIS C C 13 174.372 0.099 . . . . . . . 14 HIS C . 51009 1 49 . 1 . 1 14 14 HIS CA C 13 60.532 0.077 . . . . . . . 14 HIS CA . 51009 1 50 . 1 . 1 14 14 HIS CB C 13 23.766 0.086 . . . . . . . 14 HIS CB . 51009 1 51 . 1 . 1 14 14 HIS CG C 13 135.007 0.112 . . . . . . . 14 HIS CG . 51009 1 52 . 1 . 1 14 14 HIS CD2 C 13 118.501 0.000 . . . . . . . 14 HIS CD2 . 51009 1 53 . 1 . 1 14 14 HIS CE1 C 13 136.170 0.112 . . . . . . . 14 HIS CE1 . 51009 1 54 . 1 . 1 14 14 HIS N N 15 111.826 0.262 . . . . . . . 14 HIS N . 51009 1 55 . 1 . 1 15 15 GLN C C 13 176.379 0.216 . . . . . . . 15 GLN C . 51009 1 56 . 1 . 1 15 15 GLN CA C 13 56.097 0.086 . . . . . . . 15 GLN CA . 51009 1 57 . 1 . 1 15 15 GLN CB C 13 32.576 0.061 . . . . . . . 15 GLN CB . 51009 1 58 . 1 . 1 15 15 GLN CG C 13 35.062 0.089 . . . . . . . 15 GLN CG . 51009 1 59 . 1 . 1 15 15 GLN CD C 13 176.553 0.064 . . . . . . . 15 GLN CD . 51009 1 60 . 1 . 1 15 15 GLN N N 15 119.745 0.188 . . . . . . . 15 GLN N . 51009 1 61 . 1 . 1 15 15 GLN NE2 N 15 112.298 0.070 . . . . . . . 15 GLN NE . 51009 1 62 . 1 . 1 16 16 LYS C C 13 172.540 0.132 . . . . . . . 16 LYS C . 51009 1 63 . 1 . 1 16 16 LYS CA C 13 54.523 0.085 . . . . . . . 16 LYS CA . 51009 1 64 . 1 . 1 16 16 LYS CB C 13 37.305 0.252 . . . . . . . 16 LYS CB . 51009 1 65 . 1 . 1 16 16 LYS CG C 13 24.274 0.000 . . . . . . . 16 LYS CG . 51009 1 66 . 1 . 1 16 16 LYS N N 15 116.927 0.839 . . . . . . . 16 LYS N . 51009 1 67 . 1 . 1 17 17 LEU C C 13 175.002 0.050 . . . . . . . 17 LEU C . 51009 1 68 . 1 . 1 17 17 LEU CA C 13 54.382 0.078 . . . . . . . 17 LEU CA . 51009 1 69 . 1 . 1 17 17 LEU CB C 13 45.649 0.080 . . . . . . . 17 LEU CB . 51009 1 70 . 1 . 1 17 17 LEU CG C 13 29.372 0.055 . . . . . . . 17 LEU CG . 51009 1 71 . 1 . 1 17 17 LEU CD1 C 13 27.649 0.105 . . . . . . . 17 LEU CD1 . 51009 1 72 . 1 . 1 17 17 LEU CD2 C 13 23.938 0.073 . . . . . . . 17 LEU CD2 . 51009 1 73 . 1 . 1 17 17 LEU N N 15 128.249 0.194 . . . . . . . 17 LEU N . 51009 1 74 . 1 . 1 18 18 VAL C C 13 172.864 0.117 . . . . . . . 18 VAL C . 51009 1 75 . 1 . 1 18 18 VAL CA C 13 60.355 0.062 . . . . . . . 18 VAL CA . 51009 1 76 . 1 . 1 18 18 VAL CB C 13 36.912 0.199 . . . . . . . 18 VAL CB . 51009 1 77 . 1 . 1 18 18 VAL CG1 C 13 20.476 0.090 . . . . . . . 18 VAL CG1 . 51009 1 78 . 1 . 1 18 18 VAL CG2 C 13 20.983 0.087 . . . . . . . 18 VAL CG2 . 51009 1 79 . 1 . 1 18 18 VAL N N 15 125.715 0.095 . . . . . . . 18 VAL N . 51009 1 80 . 1 . 1 19 19 PHE C C 13 172.438 0.057 . . . . . . . 19 PHE C . 51009 1 81 . 1 . 1 19 19 PHE CA C 13 56.104 0.075 . . . . . . . 19 PHE CA . 51009 1 82 . 1 . 1 19 19 PHE CB C 13 42.766 0.081 . . . . . . . 19 PHE CB . 51009 1 83 . 1 . 1 19 19 PHE N N 15 129.879 0.120 . . . . . . . 19 PHE N . 51009 1 84 . 1 . 1 20 20 PHE C C 13 171.779 0.184 . . . . . . . 20 PHE C . 51009 1 85 . 1 . 1 20 20 PHE CA C 13 56.656 0.149 . . . . . . . 20 PHE CA . 51009 1 86 . 1 . 1 20 20 PHE CB C 13 43.270 0.287 . . . . . . . 20 PHE CB . 51009 1 87 . 1 . 1 20 20 PHE N N 15 132.591 0.225 . . . . . . . 20 PHE N . 51009 1 88 . 1 . 1 21 21 ALA C C 13 173.990 0.020 . . . . . . . 21 ALA C . 51009 1 89 . 1 . 1 21 21 ALA CA C 13 49.727 0.111 . . . . . . . 21 ALA CA . 51009 1 90 . 1 . 1 21 21 ALA CB C 13 20.841 0.029 . . . . . . . 21 ALA CB . 51009 1 91 . 1 . 1 21 21 ALA N N 15 131.506 0.219 . . . . . . . 21 ALA N . 51009 1 92 . 1 . 1 22 22 GLU C C 13 175.491 0.122 . . . . . . . 22 GLU C . 51009 1 93 . 1 . 1 22 22 GLU CA C 13 53.216 0.101 . . . . . . . 22 GLU CA . 51009 1 94 . 1 . 1 22 22 GLU CB C 13 33.799 0.393 . . . . . . . 22 GLU CB . 51009 1 95 . 1 . 1 22 22 GLU CG C 13 36.305 0.378 . . . . . . . 22 GLU CG . 51009 1 96 . 1 . 1 22 22 GLU CD C 13 181.760 0.127 . . . . . . . 22 GLU CD . 51009 1 97 . 1 . 1 22 22 GLU N N 15 122.747 0.155 . . . . . . . 22 GLU N . 51009 1 98 . 1 . 1 23 23 ASP C C 13 174.992 0.053 . . . . . . . 23 ASP C . 51009 1 99 . 1 . 1 23 23 ASP CA C 13 54.444 0.069 . . . . . . . 23 ASP CA . 51009 1 100 . 1 . 1 23 23 ASP CB C 13 37.450 0.031 . . . . . . . 23 ASP CB . 51009 1 101 . 1 . 1 23 23 ASP CG C 13 180.291 0.068 . . . . . . . 23 ASP CG . 51009 1 102 . 1 . 1 23 23 ASP N N 15 126.627 0.115 . . . . . . . 23 ASP N . 51009 1 103 . 1 . 1 24 24 VAL C C 13 176.463 0.107 . . . . . . . 24 VAL C . 51009 1 104 . 1 . 1 24 24 VAL CA C 13 58.175 0.073 . . . . . . . 24 VAL CA . 51009 1 105 . 1 . 1 24 24 VAL CB C 13 35.969 0.084 . . . . . . . 24 VAL CB . 51009 1 106 . 1 . 1 24 24 VAL CG1 C 13 23.319 0.015 . . . . . . . 24 VAL CG1 . 51009 1 107 . 1 . 1 24 24 VAL CG2 C 13 22.233 0.069 . . . . . . . 24 VAL CG2 . 51009 1 108 . 1 . 1 24 24 VAL N N 15 118.882 0.177 . . . . . . . 24 VAL N . 51009 1 109 . 1 . 1 25 25 GLY C C 13 174.430 0.058 . . . . . . . 25 GLY C . 51009 1 110 . 1 . 1 25 25 GLY CA C 13 48.991 0.084 . . . . . . . 25 GLY CA . 51009 1 111 . 1 . 1 25 25 GLY N N 15 117.492 0.117 . . . . . . . 25 GLY N . 51009 1 112 . 1 . 1 26 26 SER C C 13 172.436 0.069 . . . . . . . 26 SER C . 51009 1 113 . 1 . 1 26 26 SER CA C 13 56.409 0.075 . . . . . . . 26 SER CA . 51009 1 114 . 1 . 1 26 26 SER CB C 13 64.947 0.079 . . . . . . . 26 SER CB . 51009 1 115 . 1 . 1 26 26 SER N N 15 116.103 0.134 . . . . . . . 26 SER N . 51009 1 116 . 1 . 1 27 27 ASN C C 13 173.763 0.167 . . . . . . . 27 ASN C . 51009 1 117 . 1 . 1 27 27 ASN CA C 13 52.987 0.050 . . . . . . . 27 ASN CA . 51009 1 118 . 1 . 1 27 27 ASN CB C 13 44.131 0.070 . . . . . . . 27 ASN CB . 51009 1 119 . 1 . 1 27 27 ASN CG C 13 174.106 0.021 . . . . . . . 27 ASN CG . 51009 1 120 . 1 . 1 27 27 ASN N N 15 124.048 0.116 . . . . . . . 27 ASN N . 51009 1 121 . 1 . 1 27 27 ASN ND2 N 15 108.755 0.072 . . . . . . . 27 ASN ND . 51009 1 122 . 1 . 1 28 28 LYS C C 13 174.110 0.083 . . . . . . . 28 LYS C . 51009 1 123 . 1 . 1 28 28 LYS CA C 13 55.505 0.051 . . . . . . . 28 LYS CA . 51009 1 124 . 1 . 1 28 28 LYS CB C 13 35.195 0.073 . . . . . . . 28 LYS CB . 51009 1 125 . 1 . 1 28 28 LYS CG C 13 26.661 0.051 . . . . . . . 28 LYS CG . 51009 1 126 . 1 . 1 28 28 LYS CD C 13 30.548 0.045 . . . . . . . 28 LYS CD . 51009 1 127 . 1 . 1 28 28 LYS CE C 13 41.904 0.095 . . . . . . . 28 LYS CE . 51009 1 128 . 1 . 1 28 28 LYS N N 15 130.736 0.123 . . . . . . . 28 LYS N . 51009 1 129 . 1 . 1 28 28 LYS NZ N 15 34.160 0.098 . . . . . . . 28 LYS NZ . 51009 1 130 . 1 . 1 29 29 GLY C C 13 170.650 0.073 . . . . . . . 29 GLY C . 51009 1 131 . 1 . 1 29 29 GLY CA C 13 45.040 0.047 . . . . . . . 29 GLY CA . 51009 1 132 . 1 . 1 29 29 GLY N N 15 112.811 0.167 . . . . . . . 29 GLY N . 51009 1 133 . 1 . 1 30 30 ALA C C 13 174.313 0.132 . . . . . . . 30 ALA C . 51009 1 134 . 1 . 1 30 30 ALA CA C 13 50.017 0.077 . . . . . . . 30 ALA CA . 51009 1 135 . 1 . 1 30 30 ALA CB C 13 21.304 0.043 . . . . . . . 30 ALA CB . 51009 1 136 . 1 . 1 30 30 ALA N N 15 127.346 0.185 . . . . . . . 30 ALA N . 51009 1 137 . 1 . 1 31 31 ILE C C 13 173.340 0.101 . . . . . . . 31 ILE C . 51009 1 138 . 1 . 1 31 31 ILE CA C 13 60.330 0.053 . . . . . . . 31 ILE CA . 51009 1 139 . 1 . 1 31 31 ILE CB C 13 40.406 0.070 . . . . . . . 31 ILE CB . 51009 1 140 . 1 . 1 31 31 ILE CG1 C 13 27.687 0.102 . . . . . . . 31 ILE CG1 . 51009 1 141 . 1 . 1 31 31 ILE CG2 C 13 18.647 0.033 . . . . . . . 31 ILE CG2 . 51009 1 142 . 1 . 1 31 31 ILE CD1 C 13 15.165 0.051 . . . . . . . 31 ILE CD . 51009 1 143 . 1 . 1 31 31 ILE N N 15 125.245 0.108 . . . . . . . 31 ILE N . 51009 1 144 . 1 . 1 32 32 ILE C C 13 176.389 0.051 . . . . . . . 32 ILE C . 51009 1 145 . 1 . 1 32 32 ILE CA C 13 57.758 0.080 . . . . . . . 32 ILE CA . 51009 1 146 . 1 . 1 32 32 ILE CB C 13 41.823 0.068 . . . . . . . 32 ILE CB . 51009 1 147 . 1 . 1 32 32 ILE CG1 C 13 26.934 0.094 . . . . . . . 32 ILE CG1 . 51009 1 148 . 1 . 1 32 32 ILE CG2 C 13 17.660 0.025 . . . . . . . 32 ILE CG2 . 51009 1 149 . 1 . 1 32 32 ILE CD1 C 13 15.068 0.032 . . . . . . . 32 ILE CD . 51009 1 150 . 1 . 1 32 32 ILE N N 15 126.669 0.077 . . . . . . . 32 ILE N . 51009 1 151 . 1 . 1 33 33 GLY C C 13 172.972 0.064 . . . . . . . 33 GLY C . 51009 1 152 . 1 . 1 33 33 GLY CA C 13 49.627 0.060 . . . . . . . 33 GLY CA . 51009 1 153 . 1 . 1 33 33 GLY N N 15 115.201 0.125 . . . . . . . 33 GLY N . 51009 1 154 . 1 . 1 34 34 LEU C C 13 173.606 0.064 . . . . . . . 34 LEU C . 51009 1 155 . 1 . 1 34 34 LEU CA C 13 54.437 0.070 . . . . . . . 34 LEU CA . 51009 1 156 . 1 . 1 34 34 LEU CB C 13 48.060 0.065 . . . . . . . 34 LEU CB . 51009 1 157 . 1 . 1 34 34 LEU CG C 13 29.074 0.088 . . . . . . . 34 LEU CG . 51009 1 158 . 1 . 1 34 34 LEU CD1 C 13 27.198 0.051 . . . . . . . 34 LEU CD1 . 51009 1 159 . 1 . 1 34 34 LEU CD2 C 13 24.267 0.060 . . . . . . . 34 LEU CD2 . 51009 1 160 . 1 . 1 34 34 LEU N N 15 123.172 0.193 . . . . . . . 34 LEU N . 51009 1 161 . 1 . 1 35 35 MET C C 13 174.984 0.045 . . . . . . . 35 MET C . 51009 1 162 . 1 . 1 35 35 MET CA C 13 52.963 0.077 . . . . . . . 35 MET CA . 51009 1 163 . 1 . 1 35 35 MET CB C 13 37.543 0.044 . . . . . . . 35 MET CB . 51009 1 164 . 1 . 1 35 35 MET CG C 13 31.719 0.080 . . . . . . . 35 MET CG . 51009 1 165 . 1 . 1 35 35 MET CE C 13 17.876 0.024 . . . . . . . 35 MET CE . 51009 1 166 . 1 . 1 35 35 MET N N 15 126.290 0.111 . . . . . . . 35 MET N . 51009 1 167 . 1 . 1 36 36 VAL C C 13 175.597 0.053 . . . . . . . 36 VAL C . 51009 1 168 . 1 . 1 36 36 VAL CA C 13 67.720 0.050 . . . . . . . 36 VAL CA . 51009 1 169 . 1 . 1 36 36 VAL CB C 13 28.801 0.073 . . . . . . . 36 VAL CB . 51009 1 170 . 1 . 1 36 36 VAL CG1 C 13 24.018 0.031 . . . . . . . 36 VAL CG1 . 51009 1 171 . 1 . 1 36 36 VAL CG2 C 13 22.633 0.039 . . . . . . . 36 VAL CG2 . 51009 1 172 . 1 . 1 36 36 VAL N N 15 127.970 0.116 . . . . . . . 36 VAL N . 51009 1 173 . 1 . 1 37 37 GLY C C 13 172.326 0.063 . . . . . . . 37 GLY C . 51009 1 174 . 1 . 1 37 37 GLY CA C 13 44.611 0.089 . . . . . . . 37 GLY CA . 51009 1 175 . 1 . 1 37 37 GLY N N 15 106.036 0.128 . . . . . . . 37 GLY N . 51009 1 176 . 1 . 1 38 38 GLY C C 13 170.608 0.030 . . . . . . . 38 GLY C . 51009 1 177 . 1 . 1 38 38 GLY CA C 13 46.900 0.092 . . . . . . . 38 GLY CA . 51009 1 178 . 1 . 1 38 38 GLY N N 15 106.700 0.224 . . . . . . . 38 GLY N . 51009 1 179 . 1 . 1 39 39 VAL C C 13 173.071 0.027 . . . . . . . 39 VAL C . 51009 1 180 . 1 . 1 39 39 VAL CA C 13 60.930 0.084 . . . . . . . 39 VAL CA . 51009 1 181 . 1 . 1 39 39 VAL CB C 13 35.507 0.106 . . . . . . . 39 VAL CB . 51009 1 182 . 1 . 1 39 39 VAL CG1 C 13 22.442 0.044 . . . . . . . 39 VAL CG1 . 51009 1 183 . 1 . 1 39 39 VAL CG2 C 13 21.566 0.057 . . . . . . . 39 VAL CG2 . 51009 1 184 . 1 . 1 39 39 VAL N N 15 118.977 0.166 . . . . . . . 39 VAL N . 51009 1 185 . 1 . 1 40 40 VAL C C 13 180.791 0.070 . . . . . . . 40 VAL C . 51009 1 186 . 1 . 1 40 40 VAL CA C 13 61.481 0.049 . . . . . . . 40 VAL CA . 51009 1 187 . 1 . 1 40 40 VAL CB C 13 34.682 0.039 . . . . . . . 40 VAL CB . 51009 1 188 . 1 . 1 40 40 VAL CG1 C 13 22.082 0.044 . . . . . . . 40 VAL CG1 . 51009 1 189 . 1 . 1 40 40 VAL N N 15 129.851 0.078 . . . . . . . 40 VAL N . 51009 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51009 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Flutemetamol-bound Ab40 in vitro minor conformation' _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 $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 13C-detected NCA' . . . 51009 2 2 '2D 13C-detected CORD' . . . 51009 2 3 '3D NCACX' . . . 51009 2 4 '3D NCOCX' . . . 51009 2 5 '3D CONCA' . . . 51009 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 $software_1 . . 51009 2 2 $software_2 . . 51009 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 . 2 . 1 13 13 HIS C C 13 173.181 0.000 . . . . . . . 13 HIS C . 51009 2 2 . 2 . 1 21 21 ALA C C 13 175.339 0.130 . . . . . . . 21 ALA C . 51009 2 3 . 2 . 1 21 21 ALA CA C 13 50.849 0.082 . . . . . . . 21 ALA CA . 51009 2 4 . 2 . 1 21 21 ALA CB C 13 21.973 0.068 . . . . . . . 21 ALA CB . 51009 2 5 . 2 . 1 21 21 ALA N N 15 123.672 0.072 . . . . . . . 21 ALA N . 51009 2 6 . 2 . 1 22 22 GLU C C 13 174.375 0.000 . . . . . . . 22 GLU C . 51009 2 7 . 2 . 1 22 22 GLU CA C 13 53.626 0.025 . . . . . . . 22 GLU CA . 51009 2 8 . 2 . 1 22 22 GLU CB C 13 33.933 0.000 . . . . . . . 22 GLU CB . 51009 2 9 . 2 . 1 22 22 GLU CG C 13 37.027 0.000 . . . . . . . 22 GLU CG . 51009 2 10 . 2 . 1 22 22 GLU N N 15 122.212 0.101 . . . . . . . 22 GLU N . 51009 2 11 . 2 . 1 31 31 ILE CB C 13 39.845 0.000 . . . . . . . 31 ILE CB . 51009 2 12 . 2 . 1 31 31 ILE CG1 C 13 28.492 0.010 . . . . . . . 31 ILE CG1 . 51009 2 13 . 2 . 1 31 31 ILE CD1 C 13 14.593 0.000 . . . . . . . 31 ILE CD . 51009 2 14 . 2 . 1 32 32 ILE C C 13 175.783 0.134 . . . . . . . 32 ILE C . 51009 2 15 . 2 . 1 32 32 ILE CA C 13 56.159 0.037 . . . . . . . 32 ILE CA . 51009 2 16 . 2 . 1 32 32 ILE CB C 13 42.867 0.000 . . . . . . . 32 ILE CB . 51009 2 17 . 2 . 1 32 32 ILE CG1 C 13 27.148 0.000 . . . . . . . 32 ILE CG1 . 51009 2 18 . 2 . 1 32 32 ILE CG2 C 13 17.095 0.000 . . . . . . . 32 ILE CG2 . 51009 2 19 . 2 . 1 32 32 ILE CD1 C 13 14.372 0.055 . . . . . . . 32 ILE CD . 51009 2 20 . 2 . 1 33 33 GLY CA C 13 48.154 0.119 . . . . . . . 33 GLY CA . 51009 2 21 . 2 . 1 33 33 GLY N N 15 114.475 0.089 . . . . . . . 33 GLY N . 51009 2 22 . 2 . 1 35 35 MET C C 13 173.459 0.017 . . . . . . . 35 MET C . 51009 2 23 . 2 . 1 35 35 MET CA C 13 53.067 0.126 . . . . . . . 35 MET CA . 51009 2 24 . 2 . 1 35 35 MET CB C 13 35.007 0.000 . . . . . . . 35 MET CB . 51009 2 25 . 2 . 1 35 35 MET CG C 13 30.951 0.145 . . . . . . . 35 MET CG . 51009 2 26 . 2 . 1 35 35 MET N N 15 124.348 0.047 . . . . . . . 35 MET N . 51009 2 27 . 2 . 1 36 36 VAL C C 13 175.848 0.118 . . . . . . . 36 VAL C . 51009 2 28 . 2 . 1 36 36 VAL CA C 13 60.646 0.108 . . . . . . . 36 VAL CA . 51009 2 29 . 2 . 1 36 36 VAL CB C 13 33.585 0.172 . . . . . . . 36 VAL CB . 51009 2 30 . 2 . 1 36 36 VAL CG1 C 13 20.903 0.000 . . . . . . . 36 VAL CG1 . 51009 2 31 . 2 . 1 36 36 VAL N N 15 128.428 0.227 . . . . . . . 36 VAL N . 51009 2 32 . 2 . 1 37 37 GLY C C 13 174.222 0.000 . . . . . . . 37 GLY C . 51009 2 33 . 2 . 1 37 37 GLY CA C 13 48.573 0.007 . . . . . . . 37 GLY CA . 51009 2 34 . 2 . 1 37 37 GLY N N 15 117.335 0.060 . . . . . . . 37 GLY N . 51009 2 35 . 2 . 1 38 38 GLY CA C 13 44.865 0.015 . . . . . . . 38 GLY CA . 51009 2 36 . 2 . 1 38 38 GLY N N 15 109.826 0.164 . . . . . . . 38 GLY N . 51009 2 stop_ save_