################################### # 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 51008 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Apo 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' . . . 51008 1 2 '2D 13C-detected CORD' . . . 51008 1 3 '3D NCACX' . . . 51008 1 4 '3D NCOCX' . . . 51008 1 5 '3D CONCA' . . . 51008 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 . . 51008 1 2 $software_2 . . 51008 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 13 172.521 0.000 . . . . . . . 1 ASP C . 51008 1 2 . 1 . 1 1 1 ASP CA C 13 54.519 0.116 . . . . . . . 1 ASP CA . 51008 1 3 . 1 . 1 1 1 ASP CB C 13 41.813 0.000 . . . . . . . 1 ASP CB . 51008 1 4 . 1 . 1 1 1 ASP N N 15 38.020 0.323 . . . . . . . 1 ASP N . 51008 1 5 . 1 . 1 2 2 ALA CA C 13 50.854 0.017 . . . . . . . 2 ALA CA . 51008 1 6 . 1 . 1 2 2 ALA CB C 13 23.486 0.131 . . . . . . . 2 ALA CB . 51008 1 7 . 1 . 1 2 2 ALA N N 15 121.404 0.165 . . . . . . . 2 ALA N . 51008 1 8 . 1 . 1 5 5 ARG CD C 13 43.730 0.142 . . . . . . . 5 ARG CD . 51008 1 9 . 1 . 1 5 5 ARG NE N 15 85.390 0.088 . . . . . . . 5 ARG NE . 51008 1 10 . 1 . 1 8 8 SER C C 13 172.952 0.126 . . . . . . . 8 SER C . 51008 1 11 . 1 . 1 8 8 SER CA C 13 55.904 0.168 . . . . . . . 8 SER CA . 51008 1 12 . 1 . 1 8 8 SER CB C 13 65.839 0.023 . . . . . . . 8 SER CB . 51008 1 13 . 1 . 1 8 8 SER N N 15 115.189 0.258 . . . . . . . 8 SER N . 51008 1 14 . 1 . 1 9 9 GLY C C 13 171.603 0.099 . . . . . . . 9 GLY C . 51008 1 15 . 1 . 1 9 9 GLY CA C 13 44.951 0.036 . . . . . . . 9 GLY CA . 51008 1 16 . 1 . 1 9 9 GLY N N 15 109.232 0.061 . . . . . . . 9 GLY N . 51008 1 17 . 1 . 1 10 10 TYR C C 13 175.290 0.062 . . . . . . . 10 TYR C . 51008 1 18 . 1 . 1 10 10 TYR CA C 13 56.958 0.162 . . . . . . . 10 TYR CA . 51008 1 19 . 1 . 1 10 10 TYR CB C 13 42.567 0.062 . . . . . . . 10 TYR CB . 51008 1 20 . 1 . 1 10 10 TYR CE1 C 13 118.256 0.095 . . . . . . . 10 TYR CE . 51008 1 21 . 1 . 1 10 10 TYR CE2 C 13 118.256 0.095 . . . . . . . 10 TYR CE . 51008 1 22 . 1 . 1 10 10 TYR N N 15 121.340 0.171 . . . . . . . 10 TYR N . 51008 1 23 . 1 . 1 11 11 GLU C C 13 175.062 0.134 . . . . . . . 11 GLU C . 51008 1 24 . 1 . 1 11 11 GLU CA C 13 55.019 0.169 . . . . . . . 11 GLU CA . 51008 1 25 . 1 . 1 11 11 GLU CB C 13 33.346 0.048 . . . . . . . 11 GLU CB . 51008 1 26 . 1 . 1 11 11 GLU CG C 13 37.430 0.048 . . . . . . . 11 GLU CG . 51008 1 27 . 1 . 1 11 11 GLU CD C 13 181.153 0.031 . . . . . . . 11 GLU CD . 51008 1 28 . 1 . 1 11 11 GLU N N 15 126.198 0.193 . . . . . . . 11 GLU N . 51008 1 29 . 1 . 1 12 12 VAL C C 13 175.252 0.111 . . . . . . . 12 VAL C . 51008 1 30 . 1 . 1 12 12 VAL CA C 13 60.557 0.070 . . . . . . . 12 VAL CA . 51008 1 31 . 1 . 1 12 12 VAL CB C 13 35.221 0.032 . . . . . . . 12 VAL CB . 51008 1 32 . 1 . 1 12 12 VAL CG1 C 13 20.801 0.085 . . . . . . . 12 VAL CG1 . 51008 1 33 . 1 . 1 12 12 VAL N N 15 127.168 0.204 . . . . . . . 12 VAL N . 51008 1 34 . 1 . 1 13 13 HIS C C 13 173.726 0.020 . . . . . . . 13 HIS C . 51008 1 35 . 1 . 1 13 13 HIS CA C 13 53.512 0.084 . . . . . . . 13 HIS CA . 51008 1 36 . 1 . 1 13 13 HIS CB C 13 31.807 0.032 . . . . . . . 13 HIS CB . 51008 1 37 . 1 . 1 13 13 HIS CG C 13 135.492 0.095 . . . . . . . 13 HIS CG . 51008 1 38 . 1 . 1 13 13 HIS CD2 C 13 117.622 0.054 . . . . . . . 13 HIS CD2 . 51008 1 39 . 1 . 1 13 13 HIS CE1 C 13 137.397 0.263 . . . . . . . 13 HIS CE1 . 51008 1 40 . 1 . 1 13 13 HIS N N 15 122.961 0.230 . . . . . . . 13 HIS N . 51008 1 41 . 1 . 1 14 14 HIS C C 13 174.416 0.107 . . . . . . . 14 HIS C . 51008 1 42 . 1 . 1 14 14 HIS CA C 13 60.583 0.119 . . . . . . . 14 HIS CA . 51008 1 43 . 1 . 1 14 14 HIS CB C 13 23.715 0.069 . . . . . . . 14 HIS CB . 51008 1 44 . 1 . 1 14 14 HIS CG C 13 134.887 0.048 . . . . . . . 14 HIS CG . 51008 1 45 . 1 . 1 14 14 HIS CD2 C 13 119.139 0.122 . . . . . . . 14 HIS CD2 . 51008 1 46 . 1 . 1 14 14 HIS CE1 C 13 135.863 0.000 . . . . . . . 14 HIS CE1 . 51008 1 47 . 1 . 1 14 14 HIS N N 15 111.945 0.146 . . . . . . . 14 HIS N . 51008 1 48 . 1 . 1 15 15 GLN C C 13 176.470 0.180 . . . . . . . 15 GLN C . 51008 1 49 . 1 . 1 15 15 GLN CA C 13 56.092 0.091 . . . . . . . 15 GLN CA . 51008 1 50 . 1 . 1 15 15 GLN CB C 13 32.472 0.156 . . . . . . . 15 GLN CB . 51008 1 51 . 1 . 1 15 15 GLN CG C 13 35.038 0.090 . . . . . . . 15 GLN CG . 51008 1 52 . 1 . 1 15 15 GLN CD C 13 176.605 0.053 . . . . . . . 15 GLN CD . 51008 1 53 . 1 . 1 15 15 GLN N N 15 119.811 0.153 . . . . . . . 15 GLN N . 51008 1 54 . 1 . 1 15 15 GLN NE2 N 15 112.298 0.070 . . . . . . . 15 GLN NE . 51008 1 55 . 1 . 1 16 16 LYS C C 13 172.754 0.113 . . . . . . . 16 LYS C . 51008 1 56 . 1 . 1 16 16 LYS CA C 13 54.415 0.161 . . . . . . . 16 LYS CA . 51008 1 57 . 1 . 1 16 16 LYS CB C 13 37.464 0.053 . . . . . . . 16 LYS CB . 51008 1 58 . 1 . 1 16 16 LYS CG C 13 24.372 0.021 . . . . . . . 16 LYS CG . 51008 1 59 . 1 . 1 16 16 LYS N N 15 116.937 0.193 . . . . . . . 16 LYS N . 51008 1 60 . 1 . 1 17 17 LEU C C 13 175.055 0.097 . . . . . . . 17 LEU C . 51008 1 61 . 1 . 1 17 17 LEU CA C 13 54.445 0.108 . . . . . . . 17 LEU CA . 51008 1 62 . 1 . 1 17 17 LEU CB C 13 45.660 0.107 . . . . . . . 17 LEU CB . 51008 1 63 . 1 . 1 17 17 LEU CG C 13 29.363 0.050 . . . . . . . 17 LEU CG . 51008 1 64 . 1 . 1 17 17 LEU CD1 C 13 27.697 0.153 . . . . . . . 17 LEU CD1 . 51008 1 65 . 1 . 1 17 17 LEU CD2 C 13 24.097 0.034 . . . . . . . 17 LEU CD2 . 51008 1 66 . 1 . 1 17 17 LEU N N 15 128.457 0.209 . . . . . . . 17 LEU N . 51008 1 67 . 1 . 1 18 18 VAL C C 13 172.949 0.052 . . . . . . . 18 VAL C . 51008 1 68 . 1 . 1 18 18 VAL CA C 13 60.374 0.031 . . . . . . . 18 VAL CA . 51008 1 69 . 1 . 1 18 18 VAL CB C 13 36.930 0.155 . . . . . . . 18 VAL CB . 51008 1 70 . 1 . 1 18 18 VAL CG1 C 13 20.438 0.035 . . . . . . . 18 VAL CG1 . 51008 1 71 . 1 . 1 18 18 VAL CG2 C 13 20.951 0.056 . . . . . . . 18 VAL CG2 . 51008 1 72 . 1 . 1 18 18 VAL N N 15 125.628 0.167 . . . . . . . 18 VAL N . 51008 1 73 . 1 . 1 19 19 PHE C C 13 172.386 0.064 . . . . . . . 19 PHE C . 51008 1 74 . 1 . 1 19 19 PHE CA C 13 56.153 0.072 . . . . . . . 19 PHE CA . 51008 1 75 . 1 . 1 19 19 PHE CB C 13 42.814 0.082 . . . . . . . 19 PHE CB . 51008 1 76 . 1 . 1 19 19 PHE N N 15 129.972 0.304 . . . . . . . 19 PHE N . 51008 1 77 . 1 . 1 20 20 PHE C C 13 171.870 0.126 . . . . . . . 20 PHE C . 51008 1 78 . 1 . 1 20 20 PHE CA C 13 56.668 0.185 . . . . . . . 20 PHE CA . 51008 1 79 . 1 . 1 20 20 PHE CB C 13 43.785 0.056 . . . . . . . 20 PHE CB . 51008 1 80 . 1 . 1 20 20 PHE N N 15 133.031 0.158 . . . . . . . 20 PHE N . 51008 1 81 . 1 . 1 21 21 ALA C C 13 174.001 0.026 . . . . . . . 21 ALA C . 51008 1 82 . 1 . 1 21 21 ALA CA C 13 49.712 0.094 . . . . . . . 21 ALA CA . 51008 1 83 . 1 . 1 21 21 ALA CB C 13 20.790 0.052 . . . . . . . 21 ALA CB . 51008 1 84 . 1 . 1 21 21 ALA N N 15 131.386 0.247 . . . . . . . 21 ALA N . 51008 1 85 . 1 . 1 22 22 GLU C C 13 175.665 0.144 . . . . . . . 22 GLU C . 51008 1 86 . 1 . 1 22 22 GLU CA C 13 53.241 0.079 . . . . . . . 22 GLU CA . 51008 1 87 . 1 . 1 22 22 GLU CB C 13 33.748 0.011 . . . . . . . 22 GLU CB . 51008 1 88 . 1 . 1 22 22 GLU CG C 13 36.326 0.215 . . . . . . . 22 GLU CG . 51008 1 89 . 1 . 1 22 22 GLU N N 15 122.922 0.099 . . . . . . . 22 GLU N . 51008 1 90 . 1 . 1 23 23 ASP C C 13 175.087 0.094 . . . . . . . 23 ASP C . 51008 1 91 . 1 . 1 23 23 ASP CA C 13 54.406 0.055 . . . . . . . 23 ASP CA . 51008 1 92 . 1 . 1 23 23 ASP CB C 13 37.374 0.137 . . . . . . . 23 ASP CB . 51008 1 93 . 1 . 1 23 23 ASP CG C 13 180.213 0.016 . . . . . . . 23 ASP CG . 51008 1 94 . 1 . 1 23 23 ASP N N 15 126.885 0.061 . . . . . . . 23 ASP N . 51008 1 95 . 1 . 1 24 24 VAL C C 13 176.551 0.059 . . . . . . . 24 VAL C . 51008 1 96 . 1 . 1 24 24 VAL CA C 13 58.215 0.085 . . . . . . . 24 VAL CA . 51008 1 97 . 1 . 1 24 24 VAL CB C 13 35.905 0.045 . . . . . . . 24 VAL CB . 51008 1 98 . 1 . 1 24 24 VAL CG1 C 13 23.281 0.069 . . . . . . . 24 VAL CG1 . 51008 1 99 . 1 . 1 24 24 VAL CG2 C 13 22.122 0.092 . . . . . . . 24 VAL CG2 . 51008 1 100 . 1 . 1 24 24 VAL N N 15 118.858 0.150 . . . . . . . 24 VAL N . 51008 1 101 . 1 . 1 25 25 GLY C C 13 174.563 0.078 . . . . . . . 25 GLY C . 51008 1 102 . 1 . 1 25 25 GLY CA C 13 48.940 0.102 . . . . . . . 25 GLY CA . 51008 1 103 . 1 . 1 25 25 GLY N N 15 117.846 0.188 . . . . . . . 25 GLY N . 51008 1 104 . 1 . 1 26 26 SER C C 13 172.399 0.075 . . . . . . . 26 SER C . 51008 1 105 . 1 . 1 26 26 SER CA C 13 56.387 0.082 . . . . . . . 26 SER CA . 51008 1 106 . 1 . 1 26 26 SER CB C 13 64.951 0.087 . . . . . . . 26 SER CB . 51008 1 107 . 1 . 1 26 26 SER N N 15 116.264 0.183 . . . . . . . 26 SER N . 51008 1 108 . 1 . 1 27 27 ASN C C 13 173.788 0.149 . . . . . . . 27 ASN C . 51008 1 109 . 1 . 1 27 27 ASN CA C 13 52.998 0.071 . . . . . . . 27 ASN CA . 51008 1 110 . 1 . 1 27 27 ASN CB C 13 44.156 0.072 . . . . . . . 27 ASN CB . 51008 1 111 . 1 . 1 27 27 ASN CG C 13 174.183 0.007 . . . . . . . 27 ASN CG . 51008 1 112 . 1 . 1 27 27 ASN N N 15 124.085 0.110 . . . . . . . 27 ASN N . 51008 1 113 . 1 . 1 27 27 ASN ND2 N 15 108.669 0.059 . . . . . . . 27 ASN ND . 51008 1 114 . 1 . 1 28 28 LYS C C 13 174.152 0.087 . . . . . . . 28 LYS C . 51008 1 115 . 1 . 1 28 28 LYS CA C 13 55.513 0.068 . . . . . . . 28 LYS CA . 51008 1 116 . 1 . 1 28 28 LYS CB C 13 35.173 0.079 . . . . . . . 28 LYS CB . 51008 1 117 . 1 . 1 28 28 LYS CG C 13 26.643 0.034 . . . . . . . 28 LYS CG . 51008 1 118 . 1 . 1 28 28 LYS CD C 13 30.491 0.098 . . . . . . . 28 LYS CD . 51008 1 119 . 1 . 1 28 28 LYS CE C 13 41.909 0.068 . . . . . . . 28 LYS CE . 51008 1 120 . 1 . 1 28 28 LYS N N 15 130.855 0.095 . . . . . . . 28 LYS N . 51008 1 121 . 1 . 1 28 28 LYS NZ N 15 34.300 0.147 . . . . . . . 28 LYS NZ . 51008 1 122 . 1 . 1 29 29 GLY C C 13 170.690 0.054 . . . . . . . 29 GLY C . 51008 1 123 . 1 . 1 29 29 GLY CA C 13 44.981 0.101 . . . . . . . 29 GLY CA . 51008 1 124 . 1 . 1 29 29 GLY N N 15 112.629 0.211 . . . . . . . 29 GLY N . 51008 1 125 . 1 . 1 30 30 ALA C C 13 174.339 0.167 . . . . . . . 30 ALA C . 51008 1 126 . 1 . 1 30 30 ALA CA C 13 50.073 0.104 . . . . . . . 30 ALA CA . 51008 1 127 . 1 . 1 30 30 ALA CB C 13 21.377 0.087 . . . . . . . 30 ALA CB . 51008 1 128 . 1 . 1 30 30 ALA N N 15 127.446 0.174 . . . . . . . 30 ALA N . 51008 1 129 . 1 . 1 31 31 ILE C C 13 173.396 0.091 . . . . . . . 31 ILE C . 51008 1 130 . 1 . 1 31 31 ILE CA C 13 60.342 0.072 . . . . . . . 31 ILE CA . 51008 1 131 . 1 . 1 31 31 ILE CB C 13 40.415 0.050 . . . . . . . 31 ILE CB . 51008 1 132 . 1 . 1 31 31 ILE CG1 C 13 27.647 0.097 . . . . . . . 31 ILE CG1 . 51008 1 133 . 1 . 1 31 31 ILE CG2 C 13 18.616 0.049 . . . . . . . 31 ILE CG2 . 51008 1 134 . 1 . 1 31 31 ILE CD1 C 13 15.136 0.021 . . . . . . . 31 ILE CD . 51008 1 135 . 1 . 1 31 31 ILE N N 15 125.239 0.093 . . . . . . . 31 ILE N . 51008 1 136 . 1 . 1 32 32 ILE C C 13 176.423 0.063 . . . . . . . 32 ILE C . 51008 1 137 . 1 . 1 32 32 ILE CA C 13 57.747 0.102 . . . . . . . 32 ILE CA . 51008 1 138 . 1 . 1 32 32 ILE CB C 13 41.820 0.072 . . . . . . . 32 ILE CB . 51008 1 139 . 1 . 1 32 32 ILE CG1 C 13 26.981 0.057 . . . . . . . 32 ILE CG1 . 51008 1 140 . 1 . 1 32 32 ILE CG2 C 13 17.672 0.013 . . . . . . . 32 ILE CG2 . 51008 1 141 . 1 . 1 32 32 ILE CD1 C 13 15.024 0.066 . . . . . . . 32 ILE CD . 51008 1 142 . 1 . 1 32 32 ILE N N 15 126.689 0.130 . . . . . . . 32 ILE N . 51008 1 143 . 1 . 1 33 33 GLY C C 13 173.008 0.063 . . . . . . . 33 GLY C . 51008 1 144 . 1 . 1 33 33 GLY CA C 13 49.620 0.065 . . . . . . . 33 GLY CA . 51008 1 145 . 1 . 1 33 33 GLY N N 15 115.298 0.139 . . . . . . . 33 GLY N . 51008 1 146 . 1 . 1 34 34 LEU C C 13 173.581 0.056 . . . . . . . 34 LEU C . 51008 1 147 . 1 . 1 34 34 LEU CA C 13 54.424 0.091 . . . . . . . 34 LEU CA . 51008 1 148 . 1 . 1 34 34 LEU CB C 13 48.049 0.074 . . . . . . . 34 LEU CB . 51008 1 149 . 1 . 1 34 34 LEU CG C 13 29.055 0.112 . . . . . . . 34 LEU CG . 51008 1 150 . 1 . 1 34 34 LEU CD1 C 13 27.189 0.050 . . . . . . . 34 LEU CD1 . 51008 1 151 . 1 . 1 34 34 LEU CD2 C 13 24.258 0.078 . . . . . . . 34 LEU CD2 . 51008 1 152 . 1 . 1 34 34 LEU N N 15 123.257 0.187 . . . . . . . 34 LEU N . 51008 1 153 . 1 . 1 35 35 MET C C 13 175.030 0.043 . . . . . . . 35 MET C . 51008 1 154 . 1 . 1 35 35 MET CA C 13 52.963 0.127 . . . . . . . 35 MET CA . 51008 1 155 . 1 . 1 35 35 MET CB C 13 37.514 0.066 . . . . . . . 35 MET CB . 51008 1 156 . 1 . 1 35 35 MET CG C 13 31.677 0.108 . . . . . . . 35 MET CG . 51008 1 157 . 1 . 1 35 35 MET CE C 13 17.883 0.009 . . . . . . . 35 MET CE . 51008 1 158 . 1 . 1 35 35 MET N N 15 126.463 0.158 . . . . . . . 35 MET N . 51008 1 159 . 1 . 1 36 36 VAL C C 13 175.671 0.100 . . . . . . . 36 VAL C . 51008 1 160 . 1 . 1 36 36 VAL CA C 13 67.703 0.066 . . . . . . . 36 VAL CA . 51008 1 161 . 1 . 1 36 36 VAL CB C 13 28.766 0.062 . . . . . . . 36 VAL CB . 51008 1 162 . 1 . 1 36 36 VAL CG1 C 13 24.048 0.036 . . . . . . . 36 VAL CG1 . 51008 1 163 . 1 . 1 36 36 VAL CG2 C 13 22.562 0.063 . . . . . . . 36 VAL CG2 . 51008 1 164 . 1 . 1 36 36 VAL N N 15 128.000 0.153 . . . . . . . 36 VAL N . 51008 1 165 . 1 . 1 37 37 GLY C C 13 172.311 0.059 . . . . . . . 37 GLY C . 51008 1 166 . 1 . 1 37 37 GLY CA C 13 44.591 0.096 . . . . . . . 37 GLY CA . 51008 1 167 . 1 . 1 37 37 GLY N N 15 106.071 0.115 . . . . . . . 37 GLY N . 51008 1 168 . 1 . 1 38 38 GLY C C 13 170.601 0.043 . . . . . . . 38 GLY C . 51008 1 169 . 1 . 1 38 38 GLY CA C 13 46.849 0.123 . . . . . . . 38 GLY CA . 51008 1 170 . 1 . 1 38 38 GLY N N 15 106.799 0.249 . . . . . . . 38 GLY N . 51008 1 171 . 1 . 1 39 39 VAL C C 13 173.104 0.048 . . . . . . . 39 VAL C . 51008 1 172 . 1 . 1 39 39 VAL CA C 13 60.952 0.069 . . . . . . . 39 VAL CA . 51008 1 173 . 1 . 1 39 39 VAL CB C 13 35.598 0.228 . . . . . . . 39 VAL CB . 51008 1 174 . 1 . 1 39 39 VAL CG1 C 13 22.394 0.048 . . . . . . . 39 VAL CG1 . 51008 1 175 . 1 . 1 39 39 VAL CG2 C 13 21.522 0.094 . . . . . . . 39 VAL CG2 . 51008 1 176 . 1 . 1 39 39 VAL N N 15 119.091 0.150 . . . . . . . 39 VAL N . 51008 1 177 . 1 . 1 40 40 VAL C C 13 180.757 0.038 . . . . . . . 40 VAL C . 51008 1 178 . 1 . 1 40 40 VAL CA C 13 61.468 0.055 . . . . . . . 40 VAL CA . 51008 1 179 . 1 . 1 40 40 VAL CB C 13 34.645 0.053 . . . . . . . 40 VAL CB . 51008 1 180 . 1 . 1 40 40 VAL CG1 C 13 22.057 0.035 . . . . . . . 40 VAL CG1 . 51008 1 181 . 1 . 1 40 40 VAL N N 15 129.887 0.196 . . . . . . . 40 VAL N . 51008 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 51008 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Apo 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' . . . 51008 2 2 '2D 13C-detected CORD' . . . 51008 2 3 '3D NCACX' . . . 51008 2 4 '3D NCOCX' . . . 51008 2 5 '3D CONCA' . . . 51008 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 . . 51008 2 2 $software_2 . . 51008 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 21 21 ALA C C 13 175.339 0.130 . . . . . . . 21 ALA C . 51008 2 2 . 2 . 1 21 21 ALA CA C 13 50.796 0.059 . . . . . . . 21 ALA CA . 51008 2 3 . 2 . 1 21 21 ALA CB C 13 21.981 0.057 . . . . . . . 21 ALA CB . 51008 2 4 . 2 . 1 21 21 ALA N N 15 123.848 0.104 . . . . . . . 21 ALA N . 51008 2 5 . 2 . 1 22 22 GLU C C 13 174.375 0.000 . . . . . . . 22 GLU C . 51008 2 6 . 2 . 1 22 22 GLU CA C 13 53.625 0.023 . . . . . . . 22 GLU CA . 51008 2 7 . 2 . 1 22 22 GLU CB C 13 34.009 0.064 . . . . . . . 22 GLU CB . 51008 2 8 . 2 . 1 22 22 GLU CG C 13 37.027 0.000 . . . . . . . 22 GLU CG . 51008 2 9 . 2 . 1 22 22 GLU N N 15 122.212 0.101 . . . . . . . 22 GLU N . 51008 2 10 . 2 . 1 32 32 ILE CG1 C 13 27.148 0.000 . . . . . . . 32 ILE CG1 . 51008 2 11 . 2 . 1 32 32 ILE CD1 C 13 14.318 0.000 . . . . . . . 32 ILE CD . 51008 2 12 . 2 . 1 36 36 VAL CA C 13 60.630 0.153 . . . . . . . 36 VAL CA . 51008 2 13 . 2 . 1 36 36 VAL CB C 13 33.559 0.182 . . . . . . . 36 VAL CB . 51008 2 stop_ save_