################################### # 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 53372 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name aSynWT_fibril_disordered_C-terminus_assignment _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 1H-15N HSQC' . . . 53372 1 2 '3D HNCA' . . . 53372 1 3 '3D HNCOCA' . . . 53372 1 4 '2D 1H-13C HETCOR' . . . 53372 1 5 '2D 13C-13C TOCSY' . . . 53372 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 2 $software_2 . . 53372 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 . 1 109 109 GLN H H 1 8.701 0.000 . . . . . . . 109 GLN H . 53372 1 2 . 1 . 1 109 109 GLN CA C 13 55.710 0.000 . . . . . . . 109 GLN CA . 53372 1 3 . 1 . 1 109 109 GLN CG C 13 33.620 0.000 . . . . . . . 109 GLN CG . 53372 1 4 . 1 . 1 109 109 GLN N N 15 121.476 0.000 . . . . . . . 109 GLN N . 53372 1 5 . 1 . 1 110 110 GLU H H 1 8.642 0.000 . . . . . . . 110 GLU H . 53372 1 6 . 1 . 1 110 110 GLU HA H 1 4.335 0.000 . . . . . . . 110 GLU HA . 53372 1 7 . 1 . 1 110 110 GLU CA C 13 56.650 0.000 . . . . . . . 110 GLU CA . 53372 1 8 . 1 . 1 110 110 GLU CB C 13 29.193 0.000 . . . . . . . 110 GLU CB . 53372 1 9 . 1 . 1 110 110 GLU CG C 13 36.355 0.000 . . . . . . . 110 GLU CG . 53372 1 10 . 1 . 1 110 110 GLU N N 15 122.811 0.000 . . . . . . . 110 GLU N . 53372 1 11 . 1 . 1 111 111 GLY H H 1 8.598 0.000 . . . . . . . 111 GLY H . 53372 1 12 . 1 . 1 111 111 GLY HA2 H 1 4.006 0.000 . . . . . . . 111 GLY HA . 53372 1 13 . 1 . 1 111 111 GLY HA3 H 1 4.006 0.000 . . . . . . . 111 GLY HA . 53372 1 14 . 1 . 1 111 111 GLY CA C 13 45.314 0.000 . . . . . . . 111 GLY CA . 53372 1 15 . 1 . 1 111 111 GLY N N 15 110.530 0.000 . . . . . . . 111 GLY N . 53372 1 16 . 1 . 1 112 112 ILE H H 1 8.021 0.000 . . . . . . . 112 ILE H . 53372 1 17 . 1 . 1 112 112 ILE HA H 1 4.147 0.000 . . . . . . . 112 ILE HA . 53372 1 18 . 1 . 1 112 112 ILE CA C 13 62.472 0.000 . . . . . . . 112 ILE CA . 53372 1 19 . 1 . 1 112 112 ILE N N 15 120.018 0.000 . . . . . . . 112 ILE N . 53372 1 20 . 1 . 1 113 113 LEU H H 1 8.528 0.000 . . . . . . . 113 LEU H . 53372 1 21 . 1 . 1 113 113 LEU CA C 13 54.967 0.000 . . . . . . . 113 LEU CA . 53372 1 22 . 1 . 1 113 113 LEU N N 15 127.400 0.000 . . . . . . . 113 LEU N . 53372 1 23 . 1 . 1 118 118 VAL H H 1 8.416 0.000 . . . . . . . 118 VAL H . 53372 1 24 . 1 . 1 118 118 VAL HA H 1 4.148 0.000 . . . . . . . 118 VAL HA . 53372 1 25 . 1 . 1 118 118 VAL HB H 1 2.101 0.000 . . . . . . . 118 VAL HB . 53372 1 26 . 1 . 1 118 118 VAL HG21 H 1 1.271 0.000 . . . . . . . 118 VAL HG2 . 53372 1 27 . 1 . 1 118 118 VAL HG22 H 1 1.271 0.000 . . . . . . . 118 VAL HG2 . 53372 1 28 . 1 . 1 118 118 VAL HG23 H 1 1.271 0.000 . . . . . . . 118 VAL HG2 . 53372 1 29 . 1 . 1 118 118 VAL CA C 13 62.048 0.000 . . . . . . . 118 VAL CA . 53372 1 30 . 1 . 1 118 118 VAL CB C 13 32.875 0.000 . . . . . . . 118 VAL CB . 53372 1 31 . 1 . 1 118 118 VAL CG1 C 13 21.041 0.000 . . . . . . . 118 VAL CG1 . 53372 1 32 . 1 . 1 118 118 VAL N N 15 121.018 0.000 . . . . . . . 118 VAL N . 53372 1 33 . 1 . 1 119 119 ASP H H 1 8.645 0.000 . . . . . . . 119 ASP H . 53372 1 34 . 1 . 1 119 119 ASP CA C 13 52.244 0.000 . . . . . . . 119 ASP CA . 53372 1 35 . 1 . 1 119 119 ASP N N 15 126.343 0.000 . . . . . . . 119 ASP N . 53372 1 36 . 1 . 1 121 121 ASP H H 1 8.500 0.000 . . . . . . . 121 ASP H . 53372 1 37 . 1 . 1 121 121 ASP HA H 1 4.628 0.000 . . . . . . . 121 ASP HA . 53372 1 38 . 1 . 1 121 121 ASP HB2 H 1 2.717 0.000 . . . . . . . 121 ASP HB . 53372 1 39 . 1 . 1 121 121 ASP HB3 H 1 2.717 0.000 . . . . . . . 121 ASP HB . 53372 1 40 . 1 . 1 121 121 ASP CA C 13 54.602 0.000 . . . . . . . 121 ASP CA . 53372 1 41 . 1 . 1 121 121 ASP CB C 13 41.097 0.000 . . . . . . . 121 ASP CB . 53372 1 42 . 1 . 1 121 121 ASP N N 15 119.728 0.000 . . . . . . . 121 ASP N . 53372 1 43 . 1 . 1 122 122 ASN H H 1 8.255 0.000 . . . . . . . 122 ASN H . 53372 1 44 . 1 . 1 122 122 ASN HB2 H 1 3.045 0.000 . . . . . . . 122 ASN HB . 53372 1 45 . 1 . 1 122 122 ASN HB3 H 1 3.045 0.000 . . . . . . . 122 ASN HB . 53372 1 46 . 1 . 1 122 122 ASN CA C 13 53.395 0.000 . . . . . . . 122 ASN CA . 53372 1 47 . 1 . 1 122 122 ASN CB C 13 39.100 0.000 . . . . . . . 122 ASN CB . 53372 1 48 . 1 . 1 122 122 ASN N N 15 119.424 0.000 . . . . . . . 122 ASN N . 53372 1 49 . 1 . 1 123 123 GLU H H 1 8.474 0.000 . . . . . . . 123 GLU H . 53372 1 50 . 1 . 1 123 123 GLU HA H 1 4.332 0.000 . . . . . . . 123 GLU HA . 53372 1 51 . 1 . 1 123 123 GLU CA C 13 56.821 0.000 . . . . . . . 123 GLU CA . 53372 1 52 . 1 . 1 123 123 GLU CB C 13 29.145 0.000 . . . . . . . 123 GLU CB . 53372 1 53 . 1 . 1 123 123 GLU CG C 13 36.445 0.000 . . . . . . . 123 GLU CG . 53372 1 54 . 1 . 1 123 123 GLU N N 15 121.842 0.000 . . . . . . . 123 GLU N . 53372 1 55 . 1 . 1 124 124 ALA H H 1 8.336 0.000 . . . . . . . 124 ALA H . 53372 1 56 . 1 . 1 124 124 ALA HA H 1 4.348 0.000 . . . . . . . 124 ALA HA . 53372 1 57 . 1 . 1 124 124 ALA HB1 H 1 1.449 0.000 . . . . . . . 124 ALA HB . 53372 1 58 . 1 . 1 124 124 ALA HB2 H 1 1.449 0.000 . . . . . . . 124 ALA HB . 53372 1 59 . 1 . 1 124 124 ALA HB3 H 1 1.449 0.000 . . . . . . . 124 ALA HB . 53372 1 60 . 1 . 1 124 124 ALA CA C 13 52.322 0.000 . . . . . . . 124 ALA CA . 53372 1 61 . 1 . 1 124 124 ALA CB C 13 19.312 0.000 . . . . . . . 124 ALA CB . 53372 1 62 . 1 . 1 124 124 ALA N N 15 124.805 0.000 . . . . . . . 124 ALA N . 53372 1 63 . 1 . 1 125 125 TYR H H 1 8.155 0.000 . . . . . . . 125 TYR H . 53372 1 64 . 1 . 1 125 125 TYR HA H 1 4.595 0.000 . . . . . . . 125 TYR HA . 53372 1 65 . 1 . 1 125 125 TYR HB2 H 1 3.045 0.000 . . . . . . . 125 TYR HB . 53372 1 66 . 1 . 1 125 125 TYR HB3 H 1 3.045 0.000 . . . . . . . 125 TYR HB . 53372 1 67 . 1 . 1 125 125 TYR CA C 13 57.643 0.000 . . . . . . . 125 TYR CA . 53372 1 68 . 1 . 1 125 125 TYR CB C 13 39.031 0.000 . . . . . . . 125 TYR CB . 53372 1 69 . 1 . 1 125 125 TYR N N 15 120.184 0.000 . . . . . . . 125 TYR N . 53372 1 70 . 1 . 1 126 126 GLU H H 1 8.273 0.000 . . . . . . . 126 GLU H . 53372 1 71 . 1 . 1 126 126 GLU CA C 13 55.631 0.000 . . . . . . . 126 GLU CA . 53372 1 72 . 1 . 1 126 126 GLU N N 15 124.054 0.000 . . . . . . . 126 GLU N . 53372 1 73 . 1 . 1 127 127 MET H H 1 8.561 0.000 . . . . . . . 127 MET H . 53372 1 74 . 1 . 1 127 127 MET HA H 1 4.774 0.000 . . . . . . . 127 MET HA . 53372 1 75 . 1 . 1 127 127 MET CA C 13 53.305 0.000 . . . . . . . 127 MET CA . 53372 1 76 . 1 . 1 127 127 MET CB C 13 32.141 0.000 . . . . . . . 127 MET CB . 53372 1 77 . 1 . 1 127 127 MET N N 15 124.160 0.000 . . . . . . . 127 MET N . 53372 1 78 . 1 . 1 128 128 PRO HA H 1 4.469 0.000 . . . . . . . 128 PRO HA . 53372 1 79 . 1 . 1 128 128 PRO HD2 H 1 3.722 0.000 . . . . . . . 128 PRO HD . 53372 1 80 . 1 . 1 128 128 PRO HD3 H 1 3.722 0.000 . . . . . . . 128 PRO HD . 53372 1 81 . 1 . 1 128 128 PRO CA C 13 62.985 0.000 . . . . . . . 128 PRO CA . 53372 1 82 . 1 . 1 128 128 PRO CB C 13 32.347 0.000 . . . . . . . 128 PRO CB . 53372 1 83 . 1 . 1 128 128 PRO CG C 13 27.548 0.000 . . . . . . . 128 PRO CG . 53372 1 84 . 1 . 1 128 128 PRO CD C 13 50.717 0.000 . . . . . . . 128 PRO CD . 53372 1 85 . 1 . 1 129 129 SER H H 1 8.616 0.000 . . . . . . . 129 SER H . 53372 1 86 . 1 . 1 129 129 SER HB2 H 1 3.921 0.000 . . . . . . . 129 SER HB . 53372 1 87 . 1 . 1 129 129 SER HB3 H 1 3.921 0.000 . . . . . . . 129 SER HB . 53372 1 88 . 1 . 1 129 129 SER CA C 13 58.403 0.000 . . . . . . . 129 SER CA . 53372 1 89 . 1 . 1 129 129 SER CB C 13 64.001 0.000 . . . . . . . 129 SER CB . 53372 1 90 . 1 . 1 129 129 SER N N 15 117.074 0.000 . . . . . . . 129 SER N . 53372 1 91 . 1 . 1 130 130 GLU H H 1 8.698 0.000 . . . . . . . 130 GLU H . 53372 1 92 . 1 . 1 130 130 GLU CA C 13 56.480 0.000 . . . . . . . 130 GLU CA . 53372 1 93 . 1 . 1 130 130 GLU CB C 13 29.283 0.000 . . . . . . . 130 GLU CB . 53372 1 94 . 1 . 1 130 130 GLU CG C 13 36.465 0.000 . . . . . . . 130 GLU CG . 53372 1 95 . 1 . 1 130 130 GLU N N 15 123.465 0.000 . . . . . . . 130 GLU N . 53372 1 96 . 1 . 1 131 131 GLU H H 1 8.576 0.000 . . . . . . . 131 GLU H . 53372 1 97 . 1 . 1 131 131 GLU HA H 1 4.335 0.000 . . . . . . . 131 GLU HA . 53372 1 98 . 1 . 1 131 131 GLU HG2 H 1 2.335 0.000 . . . . . . . 131 GLU HG . 53372 1 99 . 1 . 1 131 131 GLU HG3 H 1 2.335 0.000 . . . . . . . 131 GLU HG . 53372 1 100 . 1 . 1 131 131 GLU CA C 13 56.748 0.000 . . . . . . . 131 GLU CA . 53372 1 101 . 1 . 1 131 131 GLU CB C 13 29.120 0.000 . . . . . . . 131 GLU CB . 53372 1 102 . 1 . 1 131 131 GLU CG C 13 36.307 0.000 . . . . . . . 131 GLU CG . 53372 1 103 . 1 . 1 131 131 GLU N N 15 122.249 0.000 . . . . . . . 131 GLU N . 53372 1 104 . 1 . 1 132 132 GLY H H 1 8.523 0.000 . . . . . . . 132 GLY H . 53372 1 105 . 1 . 1 132 132 GLY HA2 H 1 4.006 0.000 . . . . . . . 132 GLY HA . 53372 1 106 . 1 . 1 132 132 GLY HA3 H 1 4.006 0.000 . . . . . . . 132 GLY HA . 53372 1 107 . 1 . 1 132 132 GLY CA C 13 45.078 0.000 . . . . . . . 132 GLY CA . 53372 1 108 . 1 . 1 132 132 GLY N N 15 110.253 0.000 . . . . . . . 132 GLY N . 53372 1 109 . 1 . 1 133 133 TYR H H 1 8.192 0.000 . . . . . . . 133 TYR H . 53372 1 110 . 1 . 1 133 133 TYR HA H 1 4.595 0.000 . . . . . . . 133 TYR HA . 53372 1 111 . 1 . 1 133 133 TYR CA C 13 58.000 0.000 . . . . . . . 133 TYR CA . 53372 1 112 . 1 . 1 133 133 TYR CB C 13 39.031 0.000 . . . . . . . 133 TYR CB . 53372 1 113 . 1 . 1 133 133 TYR N N 15 120.577 0.000 . . . . . . . 133 TYR N . 53372 1 114 . 1 . 1 134 134 GLN H H 1 8.320 0.000 . . . . . . . 134 GLN H . 53372 1 115 . 1 . 1 134 134 GLN CA C 13 55.273 0.000 . . . . . . . 134 GLN CA . 53372 1 116 . 1 . 1 134 134 GLN CG C 13 33.719 0.000 . . . . . . . 134 GLN CG . 53372 1 117 . 1 . 1 134 134 GLN N N 15 123.065 0.000 . . . . . . . 134 GLN N . 53372 1 118 . 1 . 1 135 135 ASP H H 1 8.384 0.000 . . . . . . . 135 ASP H . 53372 1 119 . 1 . 1 135 135 ASP HA H 1 4.622 0.000 . . . . . . . 135 ASP HA . 53372 1 120 . 1 . 1 135 135 ASP CA C 13 53.216 0.000 . . . . . . . 135 ASP CA . 53372 1 121 . 1 . 1 135 135 ASP CB C 13 39.004 0.000 . . . . . . . 135 ASP CB . 53372 1 122 . 1 . 1 135 135 ASP N N 15 122.259 0.000 . . . . . . . 135 ASP N . 53372 1 123 . 1 . 1 136 136 TYR H H 1 8.157 0.000 . . . . . . . 136 TYR H . 53372 1 124 . 1 . 1 136 136 TYR HA H 1 4.595 0.000 . . . . . . . 136 TYR HA . 53372 1 125 . 1 . 1 136 136 TYR CA C 13 57.643 0.000 . . . . . . . 136 TYR CA . 53372 1 126 . 1 . 1 136 136 TYR CB C 13 38.991 0.000 . . . . . . . 136 TYR CB . 53372 1 127 . 1 . 1 136 136 TYR N N 15 120.843 0.000 . . . . . . . 136 TYR N . 53372 1 128 . 1 . 1 137 137 GLU H H 1 8.393 0.000 . . . . . . . 137 GLU H . 53372 1 129 . 1 . 1 137 137 GLU CA C 13 53.645 0.000 . . . . . . . 137 GLU CA . 53372 1 130 . 1 . 1 137 137 GLU N N 15 125.436 0.000 . . . . . . . 137 GLU N . 53372 1 131 . 1 . 1 139 139 GLU H H 1 8.630 0.000 . . . . . . . 139 GLU H . 53372 1 132 . 1 . 1 139 139 GLU CA C 13 56.659 0.000 . . . . . . . 139 GLU CA . 53372 1 133 . 1 . 1 139 139 GLU N N 15 121.844 0.000 . . . . . . . 139 GLU N . 53372 1 134 . 1 . 1 140 140 ALA H H 1 8.119 0.000 . . . . . . . 140 ALA H . 53372 1 135 . 1 . 1 140 140 ALA HA H 1 4.175 0.000 . . . . . . . 140 ALA HA . 53372 1 136 . 1 . 1 140 140 ALA HB1 H 1 1.414 0.000 . . . . . . . 140 ALA HB . 53372 1 137 . 1 . 1 140 140 ALA HB2 H 1 1.414 0.000 . . . . . . . 140 ALA HB . 53372 1 138 . 1 . 1 140 140 ALA HB3 H 1 1.414 0.000 . . . . . . . 140 ALA HB . 53372 1 139 . 1 . 1 140 140 ALA CA C 13 53.887 0.000 . . . . . . . 140 ALA CA . 53372 1 140 . 1 . 1 140 140 ALA CB C 13 20.271 0.000 . . . . . . . 140 ALA CB . 53372 1 141 . 1 . 1 140 140 ALA N N 15 131.114 0.000 . . . . . . . 140 ALA N . 53372 1 stop_ save_