################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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 4 '2D 13C-13C PDSD' . . . 18814 1 5 '2D 15N-13C NCACX' . . . 18814 1 7 '3D 15N-13C-13C NCOCX' . . . 18814 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 MET CE C 13 18.921 . . . . . . . . 1 MET CE . 18814 1 2 . 1 . 1 2 2 SER CA C 13 59.067 . . . . . . . . 2 SER CA . 18814 1 3 . 1 . 1 2 2 SER CB C 13 64.198 . . . . . . . . 2 SER CB . 18814 1 4 . 1 . 1 3 3 GLU CA C 13 59.628 . . . . . . . . 3 GLU CA . 18814 1 5 . 1 . 1 3 3 GLU CB C 13 30.004 . . . . . . . . 3 GLU CB . 18814 1 6 . 1 . 1 3 3 GLU CG C 13 36.556 . . . . . . . . 3 GLU CG . 18814 1 7 . 1 . 1 4 4 ALA CA C 13 55.042 . . . . . . . . 4 ALA CA . 18814 1 8 . 1 . 1 4 4 ALA CB C 13 18.776 . . . . . . . . 4 ALA CB . 18814 1 9 . 1 . 1 5 5 LEU C C 13 178.503 . . . . . . . . 5 LEU C . 18814 1 10 . 1 . 1 5 5 LEU CA C 13 58.303 . . . . . . . . 5 LEU CA . 18814 1 11 . 1 . 1 5 5 LEU CB C 13 42.159 . . . . . . . . 5 LEU CB . 18814 1 12 . 1 . 1 5 5 LEU CG C 13 27.597 . . . . . . . . 5 LEU CG . 18814 1 13 . 1 . 1 5 5 LEU CD1 C 13 23.071 . . . . . . . . 5 LEU CD1 . 18814 1 14 . 1 . 1 5 5 LEU CD2 C 13 22.933 . . . . . . . . 5 LEU CD2 . 18814 1 15 . 1 . 1 6 6 LYS CA C 13 59.750 . . . . . . . . 6 LYS CA . 18814 1 16 . 1 . 1 6 6 LYS CB C 13 32.821 . . . . . . . . 6 LYS CB . 18814 1 17 . 1 . 1 6 6 LYS CG C 13 27.667 . . . . . . . . 6 LYS CG . 18814 1 18 . 1 . 1 6 6 LYS CD C 13 29.994 . . . . . . . . 6 LYS CD . 18814 1 19 . 1 . 1 6 6 LYS CE C 13 43.072 . . . . . . . . 6 LYS CE . 18814 1 20 . 1 . 1 7 7 ILE C C 13 178.094 . . . . . . . . 7 ILE C . 18814 1 21 . 1 . 1 7 7 ILE CA C 13 66.973 . . . . . . . . 7 ILE CA . 18814 1 22 . 1 . 1 7 7 ILE CB C 13 38.312 . . . . . . . . 7 ILE CB . 18814 1 23 . 1 . 1 7 7 ILE CG1 C 13 28.915 . . . . . . . . 7 ILE CG1 . 18814 1 24 . 1 . 1 7 7 ILE CG2 C 13 17.270 . . . . . . . . 7 ILE CG2 . 18814 1 25 . 1 . 1 7 7 ILE CD1 C 13 14.324 . . . . . . . . 7 ILE CD1 . 18814 1 26 . 1 . 1 8 8 LEU C C 13 178.422 . . . . . . . . 8 LEU C . 18814 1 27 . 1 . 1 8 8 LEU CA C 13 60.803 . . . . . . . . 8 LEU CA . 18814 1 28 . 1 . 1 8 8 LEU CB C 13 41.080 . . . . . . . . 8 LEU CB . 18814 1 29 . 1 . 1 8 8 LEU CG C 13 27.398 . . . . . . . . 8 LEU CG . 18814 1 30 . 1 . 1 8 8 LEU CD1 C 13 22.781 . . . . . . . . 8 LEU CD1 . 18814 1 31 . 1 . 1 9 9 ASN CA C 13 53.787 . . . . . . . . 9 ASN CA . 18814 1 32 . 1 . 1 9 9 ASN CB C 13 41.112 . . . . . . . . 9 ASN CB . 18814 1 33 . 1 . 1 10 10 ASN CA C 13 52.354 . . . . . . . . 10 ASN CA . 18814 1 34 . 1 . 1 10 10 ASN CB C 13 40.375 . . . . . . . . 10 ASN CB . 18814 1 35 . 1 . 1 11 11 ILE C C 13 175.377 . . . . . . . . 11 ILE C . 18814 1 36 . 1 . 1 11 11 ILE CA C 13 65.387 . . . . . . . . 11 ILE CA . 18814 1 37 . 1 . 1 11 11 ILE CB C 13 39.193 . . . . . . . . 11 ILE CB . 18814 1 38 . 1 . 1 11 11 ILE CG1 C 13 30.793 . . . . . . . . 11 ILE CG1 . 18814 1 39 . 1 . 1 11 11 ILE CG2 C 13 17.650 . . . . . . . . 11 ILE CG2 . 18814 1 40 . 1 . 1 11 11 ILE CD1 C 13 14.685 . . . . . . . . 11 ILE CD1 . 18814 1 41 . 1 . 1 12 12 ARG CA C 13 60.416 . . . . . . . . 12 ARG CA . 18814 1 42 . 1 . 1 12 12 ARG CB C 13 30.844 . . . . . . . . 12 ARG CB . 18814 1 43 . 1 . 1 12 12 ARG CG C 13 28.245 . . . . . . . . 12 ARG CG . 18814 1 44 . 1 . 1 12 12 ARG CD C 13 43.466 . . . . . . . . 12 ARG CD . 18814 1 45 . 1 . 1 13 13 THR C C 13 176.098 . . . . . . . . 13 THR C . 18814 1 46 . 1 . 1 13 13 THR CA C 13 66.058 . . . . . . . . 13 THR CA . 18814 1 47 . 1 . 1 13 13 THR CB C 13 68.769 . . . . . . . . 13 THR CB . 18814 1 48 . 1 . 1 13 13 THR CG2 C 13 23.215 . . . . . . . . 13 THR CG2 . 18814 1 49 . 1 . 1 13 13 THR N N 15 116.250 . . . . . . . . 13 THR N . 18814 1 50 . 1 . 1 14 14 LEU CA C 13 58.625 . . . . . . . . 14 LEU CA . 18814 1 51 . 1 . 1 14 14 LEU CB C 13 40.756 . . . . . . . . 14 LEU CB . 18814 1 52 . 1 . 1 14 14 LEU CG C 13 27.958 . . . . . . . . 14 LEU CG . 18814 1 53 . 1 . 1 14 14 LEU CD1 C 13 25.473 . . . . . . . . 14 LEU CD1 . 18814 1 54 . 1 . 1 14 14 LEU CD2 C 13 23.006 . . . . . . . . 14 LEU CD2 . 18814 1 55 . 1 . 1 16 16 ALA CA C 13 55.061 . . . . . . . . 16 ALA CA . 18814 1 56 . 1 . 1 16 16 ALA CB C 13 18.923 . . . . . . . . 16 ALA CB . 18814 1 57 . 1 . 1 18 18 ALA CA C 13 55.023 . . . . . . . . 18 ALA CA . 18814 1 58 . 1 . 1 18 18 ALA CB C 13 18.907 . . . . . . . . 18 ALA CB . 18814 1 59 . 1 . 1 19 19 ARG CA C 13 60.634 . . . . . . . . 19 ARG CA . 18814 1 60 . 1 . 1 19 19 ARG CB C 13 30.507 . . . . . . . . 19 ARG CB . 18814 1 61 . 1 . 1 19 19 ARG CG C 13 27.523 . . . . . . . . 19 ARG CG . 18814 1 62 . 1 . 1 19 19 ARG CD C 13 43.587 . . . . . . . . 19 ARG CD . 18814 1 63 . 1 . 1 20 20 GLU CA C 13 59.732 . . . . . . . . 20 GLU CA . 18814 1 64 . 1 . 1 20 20 GLU CB C 13 29.683 . . . . . . . . 20 GLU CB . 18814 1 65 . 1 . 1 20 20 GLU CG C 13 36.541 . . . . . . . . 20 GLU CG . 18814 1 66 . 1 . 1 20 20 GLU CD C 13 184.084 . . . . . . . . 20 GLU CD . 18814 1 67 . 1 . 1 21 21 CYS C C 13 174.981 . . . . . . . . 21 CYS C . 18814 1 68 . 1 . 1 21 21 CYS CA C 13 57.850 . . . . . . . . 21 CYS CA . 18814 1 69 . 1 . 1 21 21 CYS CB C 13 31.079 . . . . . . . . 21 CYS CB . 18814 1 70 . 1 . 1 22 22 THR C C 13 175.251 . . . . . . . . 22 THR C . 18814 1 71 . 1 . 1 22 22 THR CA C 13 61.216 . . . . . . . . 22 THR CA . 18814 1 72 . 1 . 1 22 22 THR CB C 13 70.932 . . . . . . . . 22 THR CB . 18814 1 73 . 1 . 1 22 22 THR CG2 C 13 22.679 . . . . . . . . 22 THR CG2 . 18814 1 74 . 1 . 1 22 22 THR N N 15 113.319 . . . . . . . . 22 THR N . 18814 1 75 . 1 . 1 23 23 LEU C C 13 178.549 . . . . . . . . 23 LEU C . 18814 1 76 . 1 . 1 23 23 LEU CA C 13 58.181 . . . . . . . . 23 LEU CA . 18814 1 77 . 1 . 1 23 23 LEU CB C 13 41.045 . . . . . . . . 23 LEU CB . 18814 1 78 . 1 . 1 23 23 LEU CG C 13 27.179 . . . . . . . . 23 LEU CG . 18814 1 79 . 1 . 1 23 23 LEU CD1 C 13 22.755 . . . . . . . . 23 LEU CD1 . 18814 1 80 . 1 . 1 23 23 LEU N N 15 122.806 . . . . . . . . 23 LEU N . 18814 1 81 . 1 . 1 24 24 GLU C C 13 179.170 . . . . . . . . 24 GLU C . 18814 1 82 . 1 . 1 24 24 GLU CA C 13 60.222 . . . . . . . . 24 GLU CA . 18814 1 83 . 1 . 1 24 24 GLU CB C 13 29.642 . . . . . . . . 24 GLU CB . 18814 1 84 . 1 . 1 24 24 GLU CG C 13 36.648 . . . . . . . . 24 GLU CG . 18814 1 85 . 1 . 1 24 24 GLU CD C 13 184.016 . . . . . . . . 24 GLU CD . 18814 1 86 . 1 . 1 24 24 GLU N N 15 117.141 . . . . . . . . 24 GLU N . 18814 1 87 . 1 . 1 25 25 THR C C 13 176.099 . . . . . . . . 25 THR C . 18814 1 88 . 1 . 1 25 25 THR CA C 13 66.808 . . . . . . . . 25 THR CA . 18814 1 89 . 1 . 1 25 25 THR CB C 13 68.734 . . . . . . . . 25 THR CB . 18814 1 90 . 1 . 1 25 25 THR CG2 C 13 22.537 . . . . . . . . 25 THR CG2 . 18814 1 91 . 1 . 1 25 25 THR N N 15 117.149 . . . . . . . . 25 THR N . 18814 1 92 . 1 . 1 26 26 LEU C C 13 178.750 . . . . . . . . 26 LEU C . 18814 1 93 . 1 . 1 26 26 LEU CA C 13 58.332 . . . . . . . . 26 LEU CA . 18814 1 94 . 1 . 1 26 26 LEU CB C 13 42.361 . . . . . . . . 26 LEU CB . 18814 1 95 . 1 . 1 26 26 LEU CG C 13 27.007 . . . . . . . . 26 LEU CG . 18814 1 96 . 1 . 1 26 26 LEU CD1 C 13 22.733 . . . . . . . . 26 LEU CD1 . 18814 1 97 . 1 . 1 26 26 LEU CD2 C 13 23.401 . . . . . . . . 26 LEU CD2 . 18814 1 98 . 1 . 1 26 26 LEU N N 15 121.637 . . . . . . . . 26 LEU N . 18814 1 99 . 1 . 1 27 27 GLU CA C 13 59.590 . . . . . . . . 27 GLU CA . 18814 1 100 . 1 . 1 27 27 GLU CB C 13 29.736 . . . . . . . . 27 GLU CB . 18814 1 101 . 1 . 1 27 27 GLU CG C 13 36.622 . . . . . . . . 27 GLU CG . 18814 1 102 . 1 . 1 34 34 GLU CA C 13 57.654 . . . . . . . . 34 GLU CA . 18814 1 103 . 1 . 1 34 34 GLU CB C 13 29.788 . . . . . . . . 34 GLU CB . 18814 1 104 . 1 . 1 34 34 GLU CG C 13 38.014 . . . . . . . . 34 GLU CG . 18814 1 105 . 1 . 1 35 35 VAL C C 13 178.894 . . . . . . . . 35 VAL C . 18814 1 106 . 1 . 1 35 35 VAL CA C 13 67.000 . . . . . . . . 35 VAL CA . 18814 1 107 . 1 . 1 35 35 VAL CB C 13 31.944 . . . . . . . . 35 VAL CB . 18814 1 108 . 1 . 1 35 35 VAL CG1 C 13 24.021 . . . . . . . . 35 VAL CG1 . 18814 1 109 . 1 . 1 35 35 VAL CG2 C 13 21.479 . . . . . . . . 35 VAL CG2 . 18814 1 110 . 1 . 1 36 36 VAL C C 13 178.480 . . . . . . . . 36 VAL C . 18814 1 111 . 1 . 1 36 36 VAL CA C 13 67.564 . . . . . . . . 36 VAL CA . 18814 1 112 . 1 . 1 36 36 VAL CB C 13 31.900 . . . . . . . . 36 VAL CB . 18814 1 113 . 1 . 1 36 36 VAL CG1 C 13 23.614 . . . . . . . . 36 VAL CG1 . 18814 1 114 . 1 . 1 37 37 VAL C C 13 177.899 . . . . . . . . 37 VAL C . 18814 1 115 . 1 . 1 37 37 VAL CA C 13 67.838 . . . . . . . . 37 VAL CA . 18814 1 116 . 1 . 1 37 37 VAL CB C 13 31.663 . . . . . . . . 37 VAL CB . 18814 1 117 . 1 . 1 37 37 VAL CG1 C 13 24.949 . . . . . . . . 37 VAL CG1 . 18814 1 118 . 1 . 1 37 37 VAL CG2 C 13 21.655 . . . . . . . . 37 VAL CG2 . 18814 1 119 . 1 . 1 37 37 VAL N N 15 119.142 . . . . . . . . 37 VAL N . 18814 1 120 . 1 . 1 38 38 ASN CA C 13 57.242 . . . . . . . . 38 ASN CA . 18814 1 121 . 1 . 1 38 38 ASN CB C 13 38.183 . . . . . . . . 38 ASN CB . 18814 1 122 . 1 . 1 44 44 GLU CB C 13 29.606 . . . . . . . . 44 GLU CB . 18814 1 123 . 1 . 1 45 45 SER CA C 13 59.157 . . . . . . . . 45 SER CA . 18814 1 124 . 1 . 1 45 45 SER CB C 13 64.150 . . . . . . . . 45 SER CB . 18814 1 125 . 1 . 1 46 46 ALA CA C 13 53.612 . . . . . . . . 46 ALA CA . 18814 1 126 . 1 . 1 46 46 ALA CB C 13 19.992 . . . . . . . . 46 ALA CB . 18814 1 127 . 1 . 1 67 67 ALA CA C 13 54.663 . . . . . . . . 67 ALA CA . 18814 1 128 . 1 . 1 67 67 ALA CB C 13 18.240 . . . . . . . . 67 ALA CB . 18814 1 129 . 1 . 1 68 68 ASP CA C 13 53.039 . . . . . . . . 68 ASP CA . 18814 1 130 . 1 . 1 68 68 ASP CB C 13 40.493 . . . . . . . . 68 ASP CB . 18814 1 131 . 1 . 1 69 69 GLY C C 13 175.112 . . . . . . . . 69 GLY C . 18814 1 132 . 1 . 1 69 69 GLY CA C 13 46.003 . . . . . . . . 69 GLY CA . 18814 1 133 . 1 . 1 70 70 ILE CA C 13 64.721 . . . . . . . . 70 ILE CA . 18814 1 134 . 1 . 1 70 70 ILE CB C 13 37.061 . . . . . . . . 70 ILE CB . 18814 1 135 . 1 . 1 70 70 ILE CG1 C 13 27.512 . . . . . . . . 70 ILE CG1 . 18814 1 136 . 1 . 1 70 70 ILE CG2 C 13 16.220 . . . . . . . . 70 ILE CG2 . 18814 1 137 . 1 . 1 70 70 ILE CD1 C 13 12.822 . . . . . . . . 70 ILE CD1 . 18814 1 138 . 1 . 1 71 71 ASP CA C 13 56.371 . . . . . . . . 71 ASP CA . 18814 1 139 . 1 . 1 71 71 ASP CB C 13 39.447 . . . . . . . . 71 ASP CB . 18814 1 140 . 1 . 1 72 72 PRO CA C 13 65.274 . . . . . . . . 72 PRO CA . 18814 1 141 . 1 . 1 72 72 PRO CB C 13 32.598 . . . . . . . . 72 PRO CB . 18814 1 142 . 1 . 1 72 72 PRO CG C 13 27.937 . . . . . . . . 72 PRO CG . 18814 1 143 . 1 . 1 72 72 PRO CD C 13 50.600 . . . . . . . . 72 PRO CD . 18814 1 144 . 1 . 1 73 73 ASN CA C 13 52.970 . . . . . . . . 73 ASN CA . 18814 1 145 . 1 . 1 73 73 ASN CB C 13 39.669 . . . . . . . . 73 ASN CB . 18814 1 146 . 1 . 1 74 74 GLU CG C 13 35.510 . . . . . . . . 74 GLU CG . 18814 1 147 . 1 . 1 94 94 PRO CA C 13 62.233 . . . . . . . . 94 PRO CA . 18814 1 148 . 1 . 1 94 94 PRO CB C 13 32.552 . . . . . . . . 94 PRO CB . 18814 1 149 . 1 . 1 94 94 PRO CG C 13 27.795 . . . . . . . . 94 PRO CG . 18814 1 150 . 1 . 1 94 94 PRO CD C 13 50.701 . . . . . . . . 94 PRO CD . 18814 1 151 . 1 . 1 95 95 ALA CA C 13 54.776 . . . . . . . . 95 ALA CA . 18814 1 152 . 1 . 1 95 95 ALA CB C 13 18.548 . . . . . . . . 95 ALA CB . 18814 1 153 . 1 . 1 115 115 THR C C 13 174.642 . . . . . . . . 115 THR C . 18814 1 154 . 1 . 1 115 115 THR CA C 13 62.119 . . . . . . . . 115 THR CA . 18814 1 155 . 1 . 1 115 115 THR CB C 13 69.682 . . . . . . . . 115 THR CB . 18814 1 156 . 1 . 1 115 115 THR CG2 C 13 20.712 . . . . . . . . 115 THR CG2 . 18814 1 157 . 1 . 1 116 116 PRO CA C 13 62.513 . . . . . . . . 116 PRO CA . 18814 1 158 . 1 . 1 116 116 PRO CB C 13 31.955 . . . . . . . . 116 PRO CB . 18814 1 159 . 1 . 1 116 116 PRO CG C 13 27.450 . . . . . . . . 116 PRO CG . 18814 1 160 . 1 . 1 116 116 PRO CD C 13 48.773 . . . . . . . . 116 PRO CD . 18814 1 161 . 1 . 1 117 117 ALA CA C 13 54.565 . . . . . . . . 117 ALA CA . 18814 1 162 . 1 . 1 117 117 ALA CB C 13 18.403 . . . . . . . . 117 ALA CB . 18814 1 stop_ save_