################################### # 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 30121 _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 $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 'PAR 5 ms mixing' . . . 30121 1 2 'PAR 10 ms mixing' . . . 30121 1 3 'PAR 20 ms mixing' . . . 30121 1 4 'PAIN 30 ms mixing' . . . 30121 1 5 'DARR 25 ms mixing' . . . 30121 1 6 'DARR 100 ms mixing' . . . 30121 1 7 'ZF-TEDOR 6.4 ms mixing' . . . 30121 1 10 'PAR 20 ms mixing' . . . 30121 1 11 'DARR 400 ms mixing' . . . 30121 1 12 'DARR 100 ms mixing' . . . 30121 1 13 'ZF-TEDOR 12 ms mixing' . . . 30121 1 14 '3D CONCA' . . . 30121 1 15 '3D NCOCX' . . . 30121 1 16 '3D NCACX' . . . 30121 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 . . 30121 1 4 $software_4 . . 30121 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 15 15 GLN C C 13 173.126 0.062 . . . . . . A 15 GLN C . 30121 1 2 . 1 . 1 15 15 GLN CA C 13 53.478 0.073 . . . . . . A 15 GLN CA . 30121 1 3 . 1 . 1 15 15 GLN CB C 13 35.235 0.071 . . . . . . A 15 GLN CB . 30121 1 4 . 1 . 1 15 15 GLN CG C 13 34.215 0.095 . . . . . . A 15 GLN CG . 30121 1 5 . 1 . 1 15 15 GLN CD C 13 178.727 0.087 . . . . . . A 15 GLN CD . 30121 1 6 . 1 . 1 15 15 GLN NE2 N 15 110.859 0.000 . . . . . . A 15 GLN NE2 . 30121 1 7 . 1 . 1 16 16 LYS C C 13 171.806 0.093 . . . . . . A 16 LYS C . 30121 1 8 . 1 . 1 16 16 LYS CA C 13 54.451 0.091 . . . . . . A 16 LYS CA . 30121 1 9 . 1 . 1 16 16 LYS CB C 13 36.701 0.180 . . . . . . A 16 LYS CB . 30121 1 10 . 1 . 1 16 16 LYS CG C 13 25.686 0.186 . . . . . . A 16 LYS CG . 30121 1 11 . 1 . 1 16 16 LYS CD C 13 30.274 0.135 . . . . . . A 16 LYS CD . 30121 1 12 . 1 . 1 16 16 LYS N N 15 124.543 0.000 . . . . . . A 16 LYS N . 30121 1 13 . 1 . 1 17 17 LEU C C 13 174.433 0.076 . . . . . . A 17 LEU C . 30121 1 14 . 1 . 1 17 17 LEU CA C 13 54.187 0.072 . . . . . . A 17 LEU CA . 30121 1 15 . 1 . 1 17 17 LEU CB C 13 44.749 0.064 . . . . . . A 17 LEU CB . 30121 1 16 . 1 . 1 17 17 LEU CG C 13 28.690 0.056 . . . . . . A 17 LEU CG . 30121 1 17 . 1 . 1 17 17 LEU CD1 C 13 22.396 0.070 . . . . . . A 17 LEU CD1 . 30121 1 18 . 1 . 1 17 17 LEU CD2 C 13 25.433 0.060 . . . . . . A 17 LEU CD2 . 30121 1 19 . 1 . 1 17 17 LEU N N 15 132.095 0.157 . . . . . . A 17 LEU N . 30121 1 20 . 1 . 1 18 18 VAL C C 13 173.687 0.081 . . . . . . A 18 VAL C . 30121 1 21 . 1 . 1 18 18 VAL CA C 13 58.859 0.091 . . . . . . A 18 VAL CA . 30121 1 22 . 1 . 1 18 18 VAL CB C 13 35.216 0.193 . . . . . . A 18 VAL CB . 30121 1 23 . 1 . 1 18 18 VAL CG1 C 13 20.309 0.064 . . . . . . A 18 VAL CG1 . 30121 1 24 . 1 . 1 18 18 VAL N N 15 125.254 0.106 . . . . . . A 18 VAL N . 30121 1 25 . 1 . 1 19 19 PHE C C 13 174.335 0.087 . . . . . . A 19 PHE C . 30121 1 26 . 1 . 1 19 19 PHE CA C 13 59.850 0.107 . . . . . . A 19 PHE CA . 30121 1 27 . 1 . 1 19 19 PHE CB C 13 40.720 0.150 . . . . . . A 19 PHE CB . 30121 1 28 . 1 . 1 19 19 PHE CG C 13 138.325 0.186 . . . . . . A 19 PHE CG . 30121 1 29 . 1 . 1 19 19 PHE CD1 C 13 130.449 0.098 . . . . . . A 19 PHE CD1 . 30121 1 30 . 1 . 1 19 19 PHE CE1 C 13 129.617 0.073 . . . . . . A 19 PHE CE1 . 30121 1 31 . 1 . 1 19 19 PHE CZ C 13 128.134 0.064 . . . . . . A 19 PHE CZ . 30121 1 32 . 1 . 1 19 19 PHE N N 15 130.345 0.042 . . . . . . A 19 PHE N . 30121 1 33 . 1 . 1 20 20 PHE C C 13 174.282 0.075 . . . . . . A 20 PHE C . 30121 1 34 . 1 . 1 20 20 PHE CA C 13 56.321 0.081 . . . . . . A 20 PHE CA . 30121 1 35 . 1 . 1 20 20 PHE CB C 13 38.495 0.156 . . . . . . A 20 PHE CB . 30121 1 36 . 1 . 1 20 20 PHE CG C 13 140.987 0.192 . . . . . . A 20 PHE CG . 30121 1 37 . 1 . 1 20 20 PHE CD1 C 13 130.499 0.086 . . . . . . A 20 PHE CD1 . 30121 1 38 . 1 . 1 20 20 PHE CE1 C 13 129.802 0.098 . . . . . . A 20 PHE CE1 . 30121 1 39 . 1 . 1 20 20 PHE CZ C 13 126.956 0.158 . . . . . . A 20 PHE CZ . 30121 1 40 . 1 . 1 20 20 PHE N N 15 117.176 0.082 . . . . . . A 20 PHE N . 30121 1 41 . 1 . 1 21 21 ALA C C 13 176.622 0.088 . . . . . . A 21 ALA C . 30121 1 42 . 1 . 1 21 21 ALA CA C 13 52.260 0.112 . . . . . . A 21 ALA CA . 30121 1 43 . 1 . 1 21 21 ALA CB C 13 20.178 0.091 . . . . . . A 21 ALA CB . 30121 1 44 . 1 . 1 21 21 ALA N N 15 123.468 0.047 . . . . . . A 21 ALA N . 30121 1 45 . 1 . 1 22 22 GLU C C 13 175.325 0.062 . . . . . . A 22 GLU C . 30121 1 46 . 1 . 1 22 22 GLU CA C 13 54.036 0.093 . . . . . . A 22 GLU CA . 30121 1 47 . 1 . 1 22 22 GLU CB C 13 32.921 0.153 . . . . . . A 22 GLU CB . 30121 1 48 . 1 . 1 22 22 GLU CG C 13 35.948 0.204 . . . . . . A 22 GLU CG . 30121 1 49 . 1 . 1 22 22 GLU CD C 13 183.776 0.133 . . . . . . A 22 GLU CD . 30121 1 50 . 1 . 1 22 22 GLU N N 15 118.539 0.030 . . . . . . A 22 GLU N . 30121 1 51 . 1 . 1 23 23 ASP C C 13 175.282 0.085 . . . . . . A 23 ASP C . 30121 1 52 . 1 . 1 23 23 ASP CA C 13 55.424 0.099 . . . . . . A 23 ASP CA . 30121 1 53 . 1 . 1 23 23 ASP CB C 13 41.059 0.143 . . . . . . A 23 ASP CB . 30121 1 54 . 1 . 1 23 23 ASP CG C 13 179.940 0.107 . . . . . . A 23 ASP CG . 30121 1 55 . 1 . 1 23 23 ASP N N 15 121.834 0.202 . . . . . . A 23 ASP N . 30121 1 56 . 1 . 1 24 24 VAL C C 13 176.766 0.081 . . . . . . A 24 VAL C . 30121 1 57 . 1 . 1 24 24 VAL CA C 13 58.860 0.151 . . . . . . A 24 VAL CA . 30121 1 58 . 1 . 1 24 24 VAL CB C 13 35.305 0.075 . . . . . . A 24 VAL CB . 30121 1 59 . 1 . 1 24 24 VAL CG1 C 13 20.353 0.092 . . . . . . A 24 VAL CG1 . 30121 1 60 . 1 . 1 24 24 VAL CG2 C 13 22.549 0.141 . . . . . . A 24 VAL CG2 . 30121 1 61 . 1 . 1 24 24 VAL N N 15 117.978 0.072 . . . . . . A 24 VAL N . 30121 1 62 . 1 . 1 25 25 GLY C C 13 173.712 0.067 . . . . . . A 25 GLY C . 30121 1 63 . 1 . 1 25 25 GLY CA C 13 47.768 0.132 . . . . . . A 25 GLY CA . 30121 1 64 . 1 . 1 25 25 GLY N N 15 117.205 0.067 . . . . . . A 25 GLY N . 30121 1 65 . 1 . 1 26 26 SER C C 13 172.409 0.091 . . . . . . A 26 SER C . 30121 1 66 . 1 . 1 26 26 SER CA C 13 55.939 0.070 . . . . . . A 26 SER CA . 30121 1 67 . 1 . 1 26 26 SER CB C 13 65.331 0.033 . . . . . . A 26 SER CB . 30121 1 68 . 1 . 1 26 26 SER N N 15 113.300 0.102 . . . . . . A 26 SER N . 30121 1 69 . 1 . 1 27 27 ASN C C 13 173.725 0.073 . . . . . . A 27 ASN C . 30121 1 70 . 1 . 1 27 27 ASN CA C 13 52.758 0.090 . . . . . . A 27 ASN CA . 30121 1 71 . 1 . 1 27 27 ASN CB C 13 42.701 0.075 . . . . . . A 27 ASN CB . 30121 1 72 . 1 . 1 27 27 ASN N N 15 118.549 0.077 . . . . . . A 27 ASN N . 30121 1 73 . 1 . 1 28 28 LYS C C 13 175.183 0.074 . . . . . . A 28 LYS C . 30121 1 74 . 1 . 1 28 28 LYS CA C 13 54.717 0.113 . . . . . . A 28 LYS CA . 30121 1 75 . 1 . 1 28 28 LYS CB C 13 35.042 0.084 . . . . . . A 28 LYS CB . 30121 1 76 . 1 . 1 28 28 LYS CG C 13 25.977 0.064 . . . . . . A 28 LYS CG . 30121 1 77 . 1 . 1 28 28 LYS CD C 13 29.810 0.070 . . . . . . A 28 LYS CD . 30121 1 78 . 1 . 1 28 28 LYS CE C 13 42.007 0.087 . . . . . . A 28 LYS CE . 30121 1 79 . 1 . 1 28 28 LYS N N 15 130.235 0.139 . . . . . . A 28 LYS N . 30121 1 80 . 1 . 1 28 28 LYS NZ N 15 33.326 0.089 . . . . . . A 28 LYS NZ . 30121 1 81 . 1 . 1 29 29 GLY C C 13 171.050 0.055 . . . . . . A 29 GLY C . 30121 1 82 . 1 . 1 29 29 GLY CA C 13 48.091 0.070 . . . . . . A 29 GLY CA . 30121 1 83 . 1 . 1 29 29 GLY N N 15 112.477 0.130 . . . . . . A 29 GLY N . 30121 1 84 . 1 . 1 30 30 ALA C C 13 175.667 0.145 . . . . . . A 30 ALA C . 30121 1 85 . 1 . 1 30 30 ALA CA C 13 50.342 0.109 . . . . . . A 30 ALA CA . 30121 1 86 . 1 . 1 30 30 ALA CB C 13 21.254 0.153 . . . . . . A 30 ALA CB . 30121 1 87 . 1 . 1 30 30 ALA N N 15 125.078 0.117 . . . . . . A 30 ALA N . 30121 1 88 . 1 . 1 31 31 ILE C C 13 173.401 0.097 . . . . . . A 31 ILE C . 30121 1 89 . 1 . 1 31 31 ILE CA C 13 59.321 0.100 . . . . . . A 31 ILE CA . 30121 1 90 . 1 . 1 31 31 ILE CB C 13 44.004 0.060 . . . . . . A 31 ILE CB . 30121 1 91 . 1 . 1 31 31 ILE CG1 C 13 27.332 0.050 . . . . . . A 31 ILE CG1 . 30121 1 92 . 1 . 1 31 31 ILE CG2 C 13 18.599 0.094 . . . . . . A 31 ILE CG2 . 30121 1 93 . 1 . 1 31 31 ILE CD1 C 13 14.004 0.073 . . . . . . A 31 ILE CD1 . 30121 1 94 . 1 . 1 31 31 ILE N N 15 121.069 0.087 . . . . . . A 31 ILE N . 30121 1 95 . 1 . 1 32 32 ILE C C 13 174.110 0.088 . . . . . . A 32 ILE C . 30121 1 96 . 1 . 1 32 32 ILE CA C 13 59.636 0.086 . . . . . . A 32 ILE CA . 30121 1 97 . 1 . 1 32 32 ILE CB C 13 40.957 0.098 . . . . . . A 32 ILE CB . 30121 1 98 . 1 . 1 32 32 ILE CG1 C 13 27.272 0.076 . . . . . . A 32 ILE CG1 . 30121 1 99 . 1 . 1 32 32 ILE CG2 C 13 18.602 0.068 . . . . . . A 32 ILE CG2 . 30121 1 100 . 1 . 1 32 32 ILE CD1 C 13 14.096 0.063 . . . . . . A 32 ILE CD1 . 30121 1 101 . 1 . 1 32 32 ILE N N 15 125.711 0.076 . . . . . . A 32 ILE N . 30121 1 102 . 1 . 1 33 33 GLY C C 13 172.132 0.135 . . . . . . A 33 GLY C . 30121 1 103 . 1 . 1 33 33 GLY CA C 13 45.437 0.082 . . . . . . A 33 GLY CA . 30121 1 104 . 1 . 1 33 33 GLY N N 15 110.799 0.100 . . . . . . A 33 GLY N . 30121 1 105 . 1 . 1 34 34 LEU C C 13 178.208 0.168 . . . . . . A 34 LEU C . 30121 1 106 . 1 . 1 34 34 LEU CA C 13 56.656 0.073 . . . . . . A 34 LEU CA . 30121 1 107 . 1 . 1 34 34 LEU CB C 13 41.688 0.103 . . . . . . A 34 LEU CB . 30121 1 108 . 1 . 1 34 34 LEU CG C 13 27.067 0.084 . . . . . . A 34 LEU CG . 30121 1 109 . 1 . 1 34 34 LEU CD1 C 13 20.968 0.061 . . . . . . A 34 LEU CD1 . 30121 1 110 . 1 . 1 34 34 LEU CD2 C 13 25.971 0.065 . . . . . . A 34 LEU CD2 . 30121 1 111 . 1 . 1 34 34 LEU N N 15 110.722 0.110 . . . . . . A 34 LEU N . 30121 1 112 . 1 . 1 35 35 MET C C 13 172.996 0.190 . . . . . . A 35 MET C . 30121 1 113 . 1 . 1 35 35 MET CA C 13 54.449 0.086 . . . . . . A 35 MET CA . 30121 1 114 . 1 . 1 35 35 MET CB C 13 36.414 0.106 . . . . . . A 35 MET CB . 30121 1 115 . 1 . 1 35 35 MET CG C 13 30.550 0.160 . . . . . . A 35 MET CG . 30121 1 116 . 1 . 1 35 35 MET CE C 13 16.916 0.050 . . . . . . A 35 MET CE . 30121 1 117 . 1 . 1 35 35 MET N N 15 118.639 0.021 . . . . . . A 35 MET N . 30121 1 118 . 1 . 1 36 36 VAL C C 13 174.685 0.098 . . . . . . A 36 VAL C . 30121 1 119 . 1 . 1 36 36 VAL CA C 13 60.158 0.085 . . . . . . A 36 VAL CA . 30121 1 120 . 1 . 1 36 36 VAL CB C 13 34.455 0.089 . . . . . . A 36 VAL CB . 30121 1 121 . 1 . 1 36 36 VAL CG1 C 13 19.454 0.071 . . . . . . A 36 VAL CG1 . 30121 1 122 . 1 . 1 36 36 VAL CG2 C 13 21.191 0.066 . . . . . . A 36 VAL CG2 . 30121 1 123 . 1 . 1 36 36 VAL N N 15 124.553 0.083 . . . . . . A 36 VAL N . 30121 1 124 . 1 . 1 37 37 GLY C C 13 173.226 0.098 . . . . . . A 37 GLY C . 30121 1 125 . 1 . 1 37 37 GLY CA C 13 45.103 0.153 . . . . . . A 37 GLY CA . 30121 1 126 . 1 . 1 37 37 GLY N N 15 115.380 0.139 . . . . . . A 37 GLY N . 30121 1 127 . 1 . 1 38 38 GLY C C 13 170.883 0.000 . . . . . . A 38 GLY C . 30121 1 128 . 1 . 1 38 38 GLY CA C 13 48.271 0.129 . . . . . . A 38 GLY CA . 30121 1 129 . 1 . 1 38 38 GLY N N 15 110.755 0.003 . . . . . . A 38 GLY N . 30121 1 130 . 1 . 1 39 39 VAL C C 13 173.647 0.000 . . . . . . A 39 VAL C . 30121 1 131 . 1 . 1 39 39 VAL CA C 13 61.124 0.053 . . . . . . A 39 VAL CA . 30121 1 132 . 1 . 1 39 39 VAL CB C 13 34.655 0.091 . . . . . . A 39 VAL CB . 30121 1 133 . 1 . 1 39 39 VAL CG1 C 13 20.277 0.033 . . . . . . A 39 VAL CG1 . 30121 1 134 . 1 . 1 39 39 VAL CG2 C 13 21.032 0.099 . . . . . . A 39 VAL CG2 . 30121 1 135 . 1 . 1 39 39 VAL N N 15 129.119 0.201 . . . . . . A 39 VAL N . 30121 1 136 . 1 . 1 40 40 VAL C C 13 173.771 0.065 . . . . . . A 40 VAL C . 30121 1 137 . 1 . 1 40 40 VAL CA C 13 60.802 0.087 . . . . . . A 40 VAL CA . 30121 1 138 . 1 . 1 40 40 VAL CB C 13 34.601 0.093 . . . . . . A 40 VAL CB . 30121 1 139 . 1 . 1 40 40 VAL CG1 C 13 20.736 0.115 . . . . . . A 40 VAL CG1 . 30121 1 140 . 1 . 1 40 40 VAL CG2 C 13 20.360 0.061 . . . . . . A 40 VAL CG2 . 30121 1 141 . 1 . 1 40 40 VAL N N 15 128.176 0.113 . . . . . . A 40 VAL N . 30121 1 142 . 1 . 1 41 41 ILE C C 13 173.009 0.112 . . . . . . A 41 ILE C . 30121 1 143 . 1 . 1 41 41 ILE CA C 13 59.593 0.087 . . . . . . A 41 ILE CA . 30121 1 144 . 1 . 1 41 41 ILE CB C 13 39.498 0.061 . . . . . . A 41 ILE CB . 30121 1 145 . 1 . 1 41 41 ILE CG1 C 13 27.435 0.077 . . . . . . A 41 ILE CG1 . 30121 1 146 . 1 . 1 41 41 ILE CG2 C 13 18.587 0.064 . . . . . . A 41 ILE CG2 . 30121 1 147 . 1 . 1 41 41 ILE CD1 C 13 14.257 0.094 . . . . . . A 41 ILE CD1 . 30121 1 148 . 1 . 1 41 41 ILE N N 15 127.510 0.117 . . . . . . A 41 ILE N . 30121 1 149 . 1 . 1 42 42 ALA C C 13 182.006 0.144 . . . . . . A 42 ALA C . 30121 1 150 . 1 . 1 42 42 ALA CA C 13 52.502 0.107 . . . . . . A 42 ALA CA . 30121 1 151 . 1 . 1 42 42 ALA CB C 13 20.287 0.090 . . . . . . A 42 ALA CB . 30121 1 152 . 1 . 1 42 42 ALA N N 15 134.098 0.127 . . . . . . A 42 ALA N . 30121 1 stop_ save_