################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11172 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_233K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 'In the ring structure, the side chain of essential Asp61 takes on the COOH state.' _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 'Intra-residue 2D 13C-13C DARR' 1 $sample_1 isotropic 11172 1 2 'Inter-residue 2D CACA' 1 $sample_1 isotropic 11172 1 3 'Intra-residue 2D NCACB' 1 $sample_1 isotropic 11172 1 4 'Inter-residue 2D N(CO)CACB' 1 $sample_1 isotropic 11172 1 5 'Inter-residue 3D N(CO)CA' 1 $sample_1 isotropic 11172 1 6 'Intra-residue 3D NCACO' 1 $sample_1 isotropic 11172 1 7 '2H-selective 1H-depolarization 13C-NMR(CODSHD)' 1 $sample_1 isotropic 11172 1 8 '13C rotational resonance' 2 $sample_2 isotropic 11172 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 $SPARKY . . 11172 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 21 21 ALA C C 13 179 1 . 1 . . . . 21 A CO . 11172 1 2 . 1 1 21 21 ALA CA C 13 55.4 1 . 1 . . . . 21 A CA . 11172 1 3 . 1 1 21 21 ALA CB C 13 18.3 2 . 1 . . . . 21 A CB . 11172 1 4 . 1 1 21 21 ALA N N 15 120 3 . 1 . . . . 21 A NH . 11172 1 5 . 1 1 22 22 ILE C C 13 178 1 . 1 . . . . 22 I CO . 11172 1 6 . 1 1 22 22 ILE CA C 13 66.2 0.9 . 1 . . . . 22 I CA . 11172 1 7 . 1 1 22 22 ILE CB C 13 38.0 1 . 1 . . . . 22 I CB . 11172 1 8 . 1 1 22 22 ILE CD1 C 13 14.7 1.3 . 1 . . . . 22 I CD . 11172 1 9 . 1 1 22 22 ILE CG1 C 13 29.2 1.5 . 1 . . . . 22 I CG1 . 11172 1 10 . 1 1 22 22 ILE CG2 C 13 17.2 1.4 . 1 . . . . 22 I CG2 . 11172 1 11 . 1 1 22 22 ILE N N 15 118 2 . 1 . . . . 22 I NH . 11172 1 12 . 1 1 23 23 GLY C C 13 175 1 . 1 . . . . 23 G CO . 11172 1 13 . 1 1 23 23 GLY CA C 13 48.4 0.6 . 1 . . . . 23 G CA . 11172 1 14 . 1 1 23 23 GLY N N 15 107 2 . 1 . . . . 23 G NH . 11172 1 15 . 1 1 24 24 ALA C C 13 179 2 . 1 . . . . 24 A CO . 11172 1 16 . 1 1 24 24 ALA CA C 13 55.3 0.7 . 1 . . . . 24 A CA . 11172 1 17 . 1 1 24 24 ALA CB C 13 18.4 1 . 1 . . . . 24 A CB . 11172 1 18 . 1 1 24 24 ALA N N 15 121 3 . 1 . . . . 24 A NH . 11172 1 19 . 1 1 25 25 ALA C C 13 179 2 . 1 . . . . 25 A CO . 11172 1 20 . 1 1 25 25 ALA CA C 13 55.7 1 . 1 . . . . 25 A CA . 11172 1 21 . 1 1 25 25 ALA CB C 13 18.3 2 . 1 . . . . 25 A CB . 11172 1 22 . 1 1 25 25 ALA N N 15 120 3 . 1 . . . . 25 A NH . 11172 1 23 . 1 1 26 26 ILE C C 13 178 1 . 1 . . . . 26 I CO . 11172 1 24 . 1 1 26 26 ILE CA C 13 66.6 0.9 . 1 . . . . 26 I CA . 11172 1 25 . 1 1 26 26 ILE CB C 13 38.0 1 . 1 . . . . 26 I CB . 11172 1 26 . 1 1 26 26 ILE CD1 C 13 14.7 1.3 . 1 . . . . 26 I CD . 11172 1 27 . 1 1 26 26 ILE CG1 C 13 29.2 1.5 . 1 . . . . 26 I CG1 . 11172 1 28 . 1 1 26 26 ILE CG2 C 13 17.2 1.4 . 1 . . . . 26 I CG2 . 11172 1 29 . 1 1 26 26 ILE N N 15 118 5 . 1 . . . . 26 I NH . 11172 1 30 . 1 1 27 27 GLY C C 13 175 1 . 1 . . . . 27 G CO . 11172 1 31 . 1 1 27 27 GLY CA C 13 47.7 0.7 . 1 . . . . 27 G CA . 11172 1 32 . 1 1 27 27 GLY N N 15 107 2 . 1 . . . . 27 G NH . 11172 1 33 . 1 1 28 28 ILE C C 13 178 1 . 1 . . . . 28 I CO . 11172 1 34 . 1 1 28 28 ILE CA C 13 65.9 0.7 . 1 . . . . 28 I CA . 11172 1 35 . 1 1 28 28 ILE CB C 13 38.0 1 . 1 . . . . 28 I CB . 11172 1 36 . 1 1 28 28 ILE CD1 C 13 14.7 1.3 . 1 . . . . 28 I CD . 11172 1 37 . 1 1 28 28 ILE CG1 C 13 29.2 1.5 . 1 . . . . 28 I CG1 . 11172 1 38 . 1 1 28 28 ILE CG2 C 13 17.2 1.4 . 1 . . . . 28 I CG2 . 11172 1 39 . 1 1 28 28 ILE N N 15 119 2 . 1 . . . . 28 I NH . 11172 1 40 . 1 1 29 29 GLY C C 13 175 1 . 1 . . . . 29 G CO . 11172 1 41 . 1 1 29 29 GLY CA C 13 47.6 0.7 . 1 . . . . 29 G CA . 11172 1 42 . 1 1 29 29 GLY N N 15 106 2 . 1 . . . . 29 G NH . 11172 1 43 . 1 1 30 30 ILE C C 13 178 1 . 1 . . . . 30 I CO . 11172 1 44 . 1 1 30 30 ILE CA C 13 65.9 0.7 . 1 . . . . 30 I CA . 11172 1 45 . 1 1 30 30 ILE CB C 13 38.0 1 . 1 . . . . 30 I CB . 11172 1 46 . 1 1 30 30 ILE CD1 C 13 14.7 1.3 . 1 . . . . 30 I CD . 11172 1 47 . 1 1 30 30 ILE CG1 C 13 29.2 1.5 . 1 . . . . 30 I CG1 . 11172 1 48 . 1 1 30 30 ILE CG2 C 13 17.2 1.4 . 1 . . . . 30 I CG2 . 11172 1 49 . 1 1 30 30 ILE N N 15 120 2 . 1 . . . . 30 I NH . 11172 1 50 . 1 1 31 31 LEU C C 13 179 1 . 1 . . . . 31 L CO . 11172 1 51 . 1 1 31 31 LEU CA C 13 58.5 0.7 . 1 . . . . 31 L CA . 11172 1 52 . 1 1 31 31 LEU CB C 13 41.4 1.4 . 1 . . . . 31 L CB . 11172 1 53 . 1 1 31 31 LEU CD1 C 13 23.4 1.9 . 2 . . . . 31 L CD# . 11172 1 54 . 1 1 31 31 LEU CD2 C 13 23.4 1.9 . 2 . . . . 31 L CD# . 11172 1 55 . 1 1 31 31 LEU CG C 13 26.8 1.4 . 1 . . . . 31 L CG . 11172 1 56 . 1 1 31 31 LEU N N 15 119 1 . 1 . . . . 31 L NH . 11172 1 57 . 1 1 32 32 GLY C C 13 175 1 . 1 . . . . 32 G CO . 11172 1 58 . 1 1 32 32 GLY CA C 13 47.5 0.7 . 1 . . . . 32 G CA . 11172 1 59 . 1 1 32 32 GLY N N 15 108 2 . 1 . . . . 32 G NH . 11172 1 60 . 1 1 33 33 GLY C C 13 175 1 . 1 . . . . 33 G CO . 11172 1 61 . 1 1 33 33 GLY CA C 13 47.5 0.7 . 1 . . . . 33 G CA . 11172 1 62 . 1 1 33 33 GLY N N 15 108 1 . 1 . . . . 33 G NH . 11172 1 63 . 1 1 34 34 LYS C C 13 179 1 . 1 . . . . 34 K CO . 11172 1 64 . 1 1 34 34 LYS CA C 13 58.0 0.8 . 1 . . . . 34 K CA . 11172 1 65 . 1 1 34 34 LYS N N 15 120 2 . 1 . . . . 34 K NH . 11172 1 66 . 1 1 37 37 GLU C C 13 179 1 . 1 . . . . 37 E CO . 11172 1 67 . 1 1 37 37 GLU CA C 13 59.8 0.7 . 1 . . . . 37 E CA . 11172 1 68 . 1 1 37 37 GLU N N 15 120 2 . 1 . . . . 37 E NH . 11172 1 69 . 1 1 38 38 GLY C C 13 175 1 . 1 . . . . 38 G CO . 11172 1 70 . 1 1 38 38 GLY CA C 13 47.0 0.8 . 1 . . . . 38 G CA . 11172 1 71 . 1 1 38 38 GLY N N 15 108 1 . 1 . . . . 38 G NH . 11172 1 72 . 1 1 39 39 ALA C C 13 179 1 . 1 . . . . 39 A CO . 11172 1 73 . 1 1 39 39 ALA CA C 13 53.6 0.7 . 1 . . . . 39 A CA . 11172 1 74 . 1 1 39 39 ALA CB C 13 18.9 1.5 . 1 . . . . 39 A CB . 11172 1 75 . 1 1 39 39 ALA N N 15 122 3 . 1 . . . . 39 A NH . 11172 1 76 . 1 1 42 42 GLN C C 13 174 1 . 1 . . . . 42 Q CO . 11172 1 77 . 1 1 42 42 GLN CA C 13 55.3 0.7 . 1 . . . . 42 Q CA . 11172 1 78 . 1 1 42 42 GLN N N 15 120 3 . 1 . . . . 42 Q NH . 11172 1 79 . 1 1 43 43 PRO CA C 13 62.0 1 . 1 . . . . 43 P CA . 11172 1 80 . 1 1 43 43 PRO N N 15 134 1 . 1 . . . . 43 P NH . 11172 1 81 . 1 1 51 51 THR C C 13 178 1 . 1 . . . . 51 T CO . 11172 1 82 . 1 1 51 51 THR CA C 13 65.5 1 . 1 . . . . 51 T CA . 11172 1 83 . 1 1 51 51 THR CB C 13 67.3 1 . 1 . . . . 51 T CB . 11172 1 84 . 1 1 51 51 THR N N 15 116 3 . 1 . . . . 51 T NH . 11172 1 85 . 1 1 55 55 ILE C C 13 178 1 . 1 . . . . 55 I CO . 11172 1 86 . 1 1 55 55 ILE CA C 13 65.9 0.6 . 1 . . . . 55 I CA . 11172 1 87 . 1 1 55 55 ILE CB C 13 38.0 1 . 1 . . . . 55 I CB . 11172 1 88 . 1 1 55 55 ILE CD1 C 13 14.7 1.3 . 1 . . . . 55 I CD . 11172 1 89 . 1 1 55 55 ILE CG1 C 13 29.2 1.5 . 1 . . . . 55 I CG1 . 11172 1 90 . 1 1 55 55 ILE CG2 C 13 17.2 1.4 . 1 . . . . 55 I CG2 . 11172 1 91 . 1 1 55 55 ILE N N 15 119 3 . 1 . . . . 55 I NH . 11172 1 92 . 1 1 56 56 VAL CA C 13 66.2 0.6 . 1 . . . . 56 V CA . 11172 1 93 . 1 1 56 56 VAL CB C 13 31.3 1 . 1 . . . . 56 V CB . 11172 1 94 . 1 1 56 56 VAL CG1 C 13 22.7 1.7 . 2 . . . . 56 V CG# . 11172 1 95 . 1 1 56 56 VAL CG2 C 13 22.7 1.7 . 2 . . . . 56 V CG# . 11172 1 96 . 1 1 57 57 MET C C 13 179 1 . 1 . . . . 57 M CO . 11172 1 97 . 1 1 57 57 MET CA C 13 58.7 0.7 . 1 . . . . 57 M CA . 11172 1 98 . 1 1 57 57 MET N N 15 119 3 . 1 . . . . 57 M NH . 11172 1 99 . 1 1 58 58 GLY C C 13 175 1 . 1 . . . . 58 G CO . 11172 1 100 . 1 1 58 58 GLY CA C 13 47.8 0.8 . 1 . . . . 58 G CA . 11172 1 101 . 1 1 58 58 GLY N N 15 107 2 . 1 . . . . 58 G NH . 11172 1 102 . 1 1 59 59 LEU C C 13 179 2 . 1 . . . . 59 L CO . 11172 1 103 . 1 1 59 59 LEU CA C 13 58.2 0.8 . 1 . . . . 59 L CA . 11172 1 104 . 1 1 59 59 LEU CB C 13 41.4 1.4 . 1 . . . . 59 L CB . 11172 1 105 . 1 1 59 59 LEU CD1 C 13 23.4 1.9 . 2 . . . . 59 L CD# . 11172 1 106 . 1 1 59 59 LEU CD2 C 13 23.4 1.9 . 2 . . . . 59 L CD# . 11172 1 107 . 1 1 59 59 LEU CG C 13 26.8 1.4 . 1 . . . . 59 L CG . 11172 1 108 . 1 1 59 59 LEU N N 15 122 2 . 1 . . . . 59 L NH . 11172 1 109 . 1 1 61 61 ASP CG C 13 179.6 1.2 . 1 . . . . 61 D COOH . 11172 1 110 . 1 1 67 67 ALA C C 13 179 2 . 1 . . . . 67 A CO . 11172 1 111 . 1 1 67 67 ALA CA C 13 55.6 0.7 . 1 . . . . 67 A CA . 11172 1 112 . 1 1 67 67 ALA CB C 13 18.3 2 . 1 . . . . 67 A CB . 11172 1 113 . 1 1 67 67 ALA N N 15 119 2 . 1 . . . . 67 A NH . 11172 1 114 . 1 1 68 68 VAL C C 13 178 1 . 1 . . . . 68 V CO . 11172 1 115 . 1 1 68 68 VAL CA C 13 66.4 0.9 . 1 . . . . 68 V CA . 11172 1 116 . 1 1 68 68 VAL CB C 13 31.3 1 . 1 . . . . 68 V CB . 11172 1 117 . 1 1 68 68 VAL CG1 C 13 22.7 1.7 . 2 . . . . 68 V CG# . 11172 1 118 . 1 1 68 68 VAL CG2 C 13 22.7 1.7 . 2 . . . . 68 V CG# . 11172 1 119 . 1 1 68 68 VAL N N 15 119 3 . 1 . . . . 68 V NH . 11172 1 120 . 1 1 69 69 GLY C C 13 175 1 . 1 . . . . 69 G CO . 11172 1 121 . 1 1 69 69 GLY CA C 13 47.9 0.8 . 1 . . . . 69 G CA . 11172 1 122 . 1 1 69 69 GLY N N 15 108 2 . 1 . . . . 69 G NH . 11172 1 123 . 1 1 70 70 LEU C C 13 179 1 . 1 . . . . 70 L CO . 11172 1 124 . 1 1 70 70 LEU CA C 13 58.2 0.8 . 1 . . . . 70 L CA . 11172 1 125 . 1 1 70 70 LEU CB C 13 41.4 1.4 . 1 . . . . 70 L CB . 11172 1 126 . 1 1 70 70 LEU CD1 C 13 23.4 1.9 . 2 . . . . 70 L CD# . 11172 1 127 . 1 1 70 70 LEU CD2 C 13 23.4 1.9 . 2 . . . . 70 L CD# . 11172 1 128 . 1 1 70 70 LEU CG C 13 26.8 1.4 . 1 . . . . 70 L CG . 11172 1 129 . 1 1 70 70 LEU N N 15 122 2 . 1 . . . . 70 L NH . 11172 1 130 . 1 1 71 71 GLY C C 13 175 1 . 1 . . . . 71 G CO . 11172 1 131 . 1 1 71 71 GLY CA C 13 47.9 0.8 . 1 . . . . 71 G CA . 11172 1 132 . 1 1 71 71 GLY N N 15 108 2 . 1 . . . . 71 G NH . 11172 1 133 . 1 1 72 72 LEU C C 13 178 1 . 1 . . . . 72 L CO . 11172 1 134 . 1 1 72 72 LEU CA C 13 58.2 0.8 . 1 . . . . 72 L CA . 11172 1 135 . 1 1 72 72 LEU CB C 13 41.4 1.4 . 1 . . . . 72 L CB . 11172 1 136 . 1 1 72 72 LEU CD1 C 13 23.4 1.9 . 2 . . . . 72 L CD# . 11172 1 137 . 1 1 72 72 LEU CD2 C 13 23.4 1.9 . 2 . . . . 72 L CD# . 11172 1 138 . 1 1 72 72 LEU CG C 13 26.8 1.4 . 1 . . . . 72 L CG . 11172 1 139 . 1 1 72 72 LEU N N 15 122 2 . 1 . . . . 72 L NH . 11172 1 140 . 1 1 73 73 TYR C C 13 178 1 . 1 . . . . 73 Y CO . 11172 1 141 . 1 1 73 73 TYR CA C 13 60.4 0.6 . 1 . . . . 73 Y CA . 11172 1 142 . 1 1 73 73 TYR CB C 13 41.1 0.6 . 1 . . . . 73 Y CB . 11172 1 143 . 1 1 73 73 TYR N N 15 119 3 . 1 . . . . 73 Y NH . 11172 1 144 . 1 1 74 74 VAL C C 13 178 1 . 1 . . . . 74 V CO . 11172 1 145 . 1 1 74 74 VAL CA C 13 66.9 0.6 . 1 . . . . 74 V CA . 11172 1 146 . 1 1 74 74 VAL CB C 13 31.3 1 . 1 . . . . 74 V CB . 11172 1 147 . 1 1 74 74 VAL CG1 C 13 22.7 1.7 . 2 . . . . 74 V CG# . 11172 1 148 . 1 1 74 74 VAL CG2 C 13 22.7 1.7 . 2 . . . . 74 V CG# . 11172 1 149 . 1 1 74 74 VAL N N 15 118 3 . 1 . . . . 74 V NH . 11172 1 150 . 1 1 76 76 PHE C C 13 174 1 . 1 . . . . 76 F CO . 11172 1 151 . 1 1 76 76 PHE CA C 13 59.5 0.7 . 1 . . . . 76 F CA . 11172 1 152 . 1 1 76 76 PHE N N 15 116 1 . 1 . . . . 76 F NH . 11172 1 153 . 1 1 77 77 ALA C C 13 175 1 . 1 . . . . 77 A CO . 11172 1 154 . 1 1 77 77 ALA CA C 13 50.7 0.7 . 1 . . . . 77 A CA . 11172 1 155 . 1 1 77 77 ALA CB C 13 20.0 0.6 . 1 . . . . 77 A CB . 11172 1 156 . 1 1 77 77 ALA N N 15 127 2 . 1 . . . . 77 A NH . 11172 1 157 . 1 1 78 78 VAL C C 13 177 1 . 1 . . . . 78 V CO . 11172 1 158 . 1 1 78 78 VAL CA C 13 61.7 0.7 . 1 . . . . 78 V CA . 11172 1 159 . 1 1 78 78 VAL CB C 13 35.5 1.4 . 1 . . . . 78 V CB . 11172 1 160 . 1 1 78 78 VAL CG1 C 13 21.4 1.4 . 2 . . . . 78 V CG# . 11172 1 161 . 1 1 78 78 VAL CG2 C 13 21.4 1.4 . 2 . . . . 78 V CG# . 11172 1 162 . 1 1 78 78 VAL N N 15 118 1 . 1 . . . . 78 V NH . 11172 1 stop_ save_