################################### # 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 25518 _Assigned_chem_shift_list.ID 1 _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 1 'Cross Polarization C1D' . . . 25518 1 2 '3D NCACX' . . . 25518 1 3 '3D NCOCX' . . . 25518 1 4 '3D CANCO' . . . 25518 1 5 '2D CC DARR' . . . 25518 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 . . 25518 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 44 44 THR C C 13 175.252 . . 1 . . . . 44 T C . 25518 1 2 . 1 1 44 44 THR CA C 13 59.568 . . 1 . . . . 44 T CA . 25518 1 3 . 1 1 44 44 THR CB C 13 71.495 . . 1 . . . . 44 T CB . 25518 1 4 . 1 1 45 45 LYS C C 13 173.659 . . 1 . . . . 45 K C . 25518 1 5 . 1 1 45 45 LYS CA C 13 56.208 . . 1 . . . . 45 K CA . 25518 1 6 . 1 1 45 45 LYS N N 15 122.758 . . 1 . . . . 45 K N . 25518 1 7 . 1 1 46 46 GLU C C 13 174.845 . . 1 . . . . 46 E C . 25518 1 8 . 1 1 46 46 GLU CA C 13 53.816 . . 1 . . . . 46 E CA . 25518 1 9 . 1 1 46 46 GLU CB C 13 34.982 . . 1 . . . . 46 E CB . 25518 1 10 . 1 1 46 46 GLU N N 15 126.297 . . 1 . . . . 46 E N . 25518 1 11 . 1 1 47 47 GLY C C 13 172.702 . . 1 . . . . 47 G C . 25518 1 12 . 1 1 47 47 GLY CA C 13 48.452 . . 1 . . . . 47 G CA . 25518 1 13 . 1 1 47 47 GLY N N 15 115.678 . . 1 . . . . 47 G N . 25518 1 14 . 1 1 48 48 VAL C C 13 174.510 . . 1 . . . . 48 V C . 25518 1 15 . 1 1 48 48 VAL CA C 13 59.496 . . 1 . . . . 48 V CA . 25518 1 16 . 1 1 48 48 VAL CB C 13 37.752 . . 1 . . . . 48 V CB . 25518 1 17 . 1 1 48 48 VAL CG1 C 13 24.005 . . 2 . . . . 48 V CG1 . 25518 1 18 . 1 1 48 48 VAL CG2 C 13 20.599 . . 2 . . . . 48 V CG2 . 25518 1 19 . 1 1 48 48 VAL N N 15 118.553 . . 1 . . . . 48 V N . 25518 1 20 . 1 1 49 49 VAL N N 15 126.826 . . 1 . . . . 49 V N . 25518 1 21 . 1 1 52 52 VAL C C 13 174.611 . . 1 . . . . 52 V C . 25518 1 22 . 1 1 52 52 VAL CG1 C 13 20.898 . . 2 . . . . 52 V CG1 . 25518 1 23 . 1 1 53 53 ALA C C 13 175.513 . . 1 . . . . 53 A C . 25518 1 24 . 1 1 53 53 ALA CA C 13 49.965 . . 1 . . . . 53 A CA . 25518 1 25 . 1 1 53 53 ALA CB C 13 21.803 . . 1 . . . . 53 A CB . 25518 1 26 . 1 1 53 53 ALA N N 15 132.548 . . 1 . . . . 53 A N . 25518 1 27 . 1 1 54 54 THR C C 13 173.120 . . 1 . . . . 54 T C . 25518 1 28 . 1 1 54 54 THR CA C 13 61.653 . . 1 . . . . 54 T CA . 25518 1 29 . 1 1 54 54 THR CB C 13 71.637 . . 1 . . . . 54 T CB . 25518 1 30 . 1 1 54 54 THR CG2 C 13 21.452 . . 1 . . . . 54 T CG2 . 25518 1 31 . 1 1 54 54 THR N N 15 121.284 . . 1 . . . . 54 T N . 25518 1 32 . 1 1 55 55 VAL N N 15 126.642 . . 1 . . . . 55 V N . 25518 1 33 . 1 1 63 63 VAL C C 13 174.862 . . 1 . . . . 63 V C . 25518 1 34 . 1 1 64 64 THR C C 13 172.484 . . 1 . . . . 64 T C . 25518 1 35 . 1 1 64 64 THR CA C 13 62.246 . . 1 . . . . 64 T CA . 25518 1 36 . 1 1 64 64 THR CB C 13 69.714 . . 1 . . . . 64 T CB . 25518 1 37 . 1 1 64 64 THR CG2 C 13 21.659 . . 1 . . . . 64 T CG2 . 25518 1 38 . 1 1 64 64 THR N N 15 126.324 . . 1 . . . . 64 T N . 25518 1 39 . 1 1 65 65 ASN C C 13 172.653 . . 1 . . . . 65 N C . 25518 1 40 . 1 1 65 65 ASN CA C 13 51.725 . . 1 . . . . 65 N CA . 25518 1 41 . 1 1 65 65 ASN N N 15 125.198 . . 1 . . . . 65 N N . 25518 1 42 . 1 1 66 66 VAL C C 13 177.605 . . 1 . . . . 66 V C . 25518 1 43 . 1 1 66 66 VAL CA C 13 60.743 . . 1 . . . . 66 V CA . 25518 1 44 . 1 1 66 66 VAL CB C 13 32.915 . . 1 . . . . 66 V CB . 25518 1 45 . 1 1 66 66 VAL N N 15 127.261 . . 1 . . . . 66 V N . 25518 1 46 . 1 1 67 67 GLY C C 13 172.181 . . 1 . . . . 67 G C . 25518 1 47 . 1 1 67 67 GLY CA C 13 46.639 . . 1 . . . . 67 G CA . 25518 1 48 . 1 1 67 67 GLY N N 15 111.118 . . 1 . . . . 67 G N . 25518 1 49 . 1 1 68 68 GLY C C 13 172.151 . . 1 . . . . 68 G C . 25518 1 50 . 1 1 68 68 GLY CA C 13 43.594 . . 1 . . . . 68 G CA . 25518 1 51 . 1 1 68 68 GLY N N 15 102.153 . . 1 . . . . 68 G N . 25518 1 52 . 1 1 69 69 ALA C C 13 175.361 . . 1 . . . . 69 A C . 25518 1 53 . 1 1 69 69 ALA CA C 13 50.313 . . 1 . . . . 69 A CA . 25518 1 54 . 1 1 69 69 ALA CB C 13 23.311 . . 1 . . . . 69 A CB . 25518 1 55 . 1 1 69 69 ALA N N 15 126.407 . . 1 . . . . 69 A N . 25518 1 56 . 1 1 70 70 VAL C C 13 174.613 . . 1 . . . . 70 V C . 25518 1 57 . 1 1 70 70 VAL CA C 13 60.022 . . 1 . . . . 70 V CA . 25518 1 58 . 1 1 70 70 VAL CB C 13 35.798 . . 1 . . . . 70 V CB . 25518 1 59 . 1 1 70 70 VAL CG1 C 13 21.396 . . 2 . . . . 70 V CG1 . 25518 1 60 . 1 1 70 70 VAL N N 15 120.533 . . 1 . . . . 70 V N . 25518 1 61 . 1 1 71 71 VAL C C 13 176.389 . . 1 . . . . 71 V C . 25518 1 62 . 1 1 71 71 VAL CA C 13 61.090 . . 1 . . . . 71 V CA . 25518 1 63 . 1 1 71 71 VAL CB C 13 35.143 . . 1 . . . . 71 V CB . 25518 1 64 . 1 1 71 71 VAL CG1 C 13 22.184 . . 2 . . . . 71 V CG1 . 25518 1 65 . 1 1 71 71 VAL N N 15 126.144 . . 1 . . . . 71 V N . 25518 1 66 . 1 1 72 72 THR C C 13 175.334 . . 1 . . . . 72 T C . 25518 1 67 . 1 1 72 72 THR CA C 13 59.398 . . 1 . . . . 72 T CA . 25518 1 68 . 1 1 72 72 THR CB C 13 69.392 . . 1 . . . . 72 T CB . 25518 1 69 . 1 1 72 72 THR CG2 C 13 22.095 . . 1 . . . . 72 T CG2 . 25518 1 70 . 1 1 72 72 THR N N 15 115.044 . . 1 . . . . 72 T N . 25518 1 71 . 1 1 73 73 GLY C C 13 173.390 . . 1 . . . . 73 G C . 25518 1 72 . 1 1 73 73 GLY CA C 13 44.000 . . 1 . . . . 73 G CA . 25518 1 73 . 1 1 73 73 GLY N N 15 109.086 . . 1 . . . . 73 G N . 25518 1 74 . 1 1 74 74 VAL C C 13 175.096 . . 1 . . . . 74 V C . 25518 1 75 . 1 1 74 74 VAL CA C 13 61.474 . . 1 . . . . 74 V CA . 25518 1 76 . 1 1 74 74 VAL CB C 13 34.814 . . 1 . . . . 74 V CB . 25518 1 77 . 1 1 74 74 VAL CG1 C 13 20.984 . . 2 . . . . 74 V CG1 . 25518 1 78 . 1 1 74 74 VAL CG2 C 13 19.541 . . 2 . . . . 74 V CG2 . 25518 1 79 . 1 1 74 74 VAL N N 15 124.252 . . 1 . . . . 74 V N . 25518 1 80 . 1 1 75 75 THR C C 13 172.037 . . 1 . . . . 75 T C . 25518 1 81 . 1 1 75 75 THR CA C 13 61.832 . . 1 . . . . 75 T CA . 25518 1 82 . 1 1 75 75 THR CB C 13 70.379 . . 1 . . . . 75 T CB . 25518 1 83 . 1 1 75 75 THR CG2 C 13 21.369 . . 1 . . . . 75 T CG2 . 25518 1 84 . 1 1 75 75 THR N N 15 127.768 . . 1 . . . . 75 T N . 25518 1 85 . 1 1 76 76 ALA C C 13 174.230 . . 1 . . . . 76 A C . 25518 1 86 . 1 1 76 76 ALA CA C 13 49.737 . . 1 . . . . 76 A CA . 25518 1 87 . 1 1 76 76 ALA CB C 13 21.330 . . 1 . . . . 76 A CB . 25518 1 88 . 1 1 76 76 ALA N N 15 130.323 . . 1 . . . . 76 A N . 25518 1 89 . 1 1 77 77 VAL C C 13 172.879 . . 1 . . . . 77 V C . 25518 1 90 . 1 1 77 77 VAL CA C 13 60.574 . . 1 . . . . 77 V CA . 25518 1 91 . 1 1 77 77 VAL CB C 13 35.830 . . 1 . . . . 77 V CB . 25518 1 92 . 1 1 77 77 VAL CG1 C 13 21.255 . . 2 . . . . 77 V CG1 . 25518 1 93 . 1 1 77 77 VAL CG2 C 13 20.365 . . 2 . . . . 77 V CG2 . 25518 1 94 . 1 1 77 77 VAL N N 15 123.944 . . 1 . . . . 77 V N . 25518 1 95 . 1 1 78 78 ALA C C 13 176.249 . . 1 . . . . 78 A C . 25518 1 96 . 1 1 78 78 ALA CA C 13 49.924 . . 1 . . . . 78 A CA . 25518 1 97 . 1 1 78 78 ALA CB C 13 24.971 . . 1 . . . . 78 A CB . 25518 1 98 . 1 1 78 78 ALA N N 15 129.879 . . 1 . . . . 78 A N . 25518 1 99 . 1 1 79 79 GLN C C 13 176.493 . . 1 . . . . 79 Q C . 25518 1 100 . 1 1 79 79 GLN CA C 13 52.448 . . 1 . . . . 79 Q CA . 25518 1 101 . 1 1 79 79 GLN CB C 13 32.950 . . 1 . . . . 79 Q CB . 25518 1 102 . 1 1 79 79 GLN CD C 13 177.555 . . 1 . . . . 79 Q CD . 25518 1 103 . 1 1 79 79 GLN N N 15 120.180 . . 1 . . . . 79 Q N . 25518 1 104 . 1 1 80 80 LYS C C 13 175.972 . . 1 . . . . 80 K C . 25518 1 105 . 1 1 80 80 LYS CA C 13 60.303 . . 1 . . . . 80 K CA . 25518 1 106 . 1 1 80 80 LYS CB C 13 32.442 . . 1 . . . . 80 K CB . 25518 1 107 . 1 1 80 80 LYS CG C 13 26.439 . . 1 . . . . 80 K CG . 25518 1 108 . 1 1 80 80 LYS CD C 13 31.381 . . 1 . . . . 80 K CD . 25518 1 109 . 1 1 80 80 LYS CE C 13 42.222 . . 1 . . . . 80 K CE . 25518 1 110 . 1 1 80 80 LYS N N 15 123.003 . . 1 . . . . 80 K N . 25518 1 111 . 1 1 81 81 THR C C 13 173.563 . . 1 . . . . 81 T C . 25518 1 112 . 1 1 81 81 THR CA C 13 60.943 . . 1 . . . . 81 T CA . 25518 1 113 . 1 1 81 81 THR CB C 13 72.207 . . 1 . . . . 81 T CB . 25518 1 114 . 1 1 81 81 THR CG2 C 13 22.451 . . 1 . . . . 81 T CG2 . 25518 1 115 . 1 1 81 81 THR N N 15 113.180 . . 1 . . . . 81 T N . 25518 1 116 . 1 1 82 82 VAL C C 13 174.640 . . 1 . . . . 82 V C . 25518 1 117 . 1 1 82 82 VAL CA C 13 61.494 . . 1 . . . . 82 V CA . 25518 1 118 . 1 1 82 82 VAL CB C 13 34.093 . . 1 . . . . 82 V CB . 25518 1 119 . 1 1 82 82 VAL N N 15 125.884 . . 1 . . . . 82 V N . 25518 1 120 . 1 1 83 83 GLU C C 13 175.130 . . 1 . . . . 83 E C . 25518 1 121 . 1 1 83 83 GLU CA C 13 53.987 . . 1 . . . . 83 E CA . 25518 1 122 . 1 1 83 83 GLU CB C 13 32.351 . . 1 . . . . 83 E CB . 25518 1 123 . 1 1 83 83 GLU N N 15 126.446 . . 1 . . . . 83 E N . 25518 1 124 . 1 1 84 84 GLY C C 13 173.473 . . 1 . . . . 84 G C . 25518 1 125 . 1 1 84 84 GLY CA C 13 45.024 . . 1 . . . . 84 G CA . 25518 1 126 . 1 1 84 84 GLY N N 15 112.672 . . 1 . . . . 84 G N . 25518 1 127 . 1 1 85 85 ALA C C 13 179.608 . . 1 . . . . 85 A C . 25518 1 128 . 1 1 85 85 ALA CA C 13 53.272 . . 1 . . . . 85 A CA . 25518 1 129 . 1 1 85 85 ALA CB C 13 18.375 . . 1 . . . . 85 A CB . 25518 1 130 . 1 1 85 85 ALA N N 15 130.704 . . 1 . . . . 85 A N . 25518 1 131 . 1 1 86 86 GLY C C 13 173.684 . . 1 . . . . 86 G C . 25518 1 132 . 1 1 86 86 GLY CA C 13 46.683 . . 1 . . . . 86 G CA . 25518 1 133 . 1 1 87 87 SER C C 13 173.366 . . 1 . . . . 87 S C . 25518 1 134 . 1 1 87 87 SER CA C 13 58.806 . . 1 . . . . 87 S CA . 25518 1 135 . 1 1 87 87 SER CB C 13 64.701 . . 1 . . . . 87 S CB . 25518 1 136 . 1 1 87 87 SER N N 15 115.884 . . 1 . . . . 87 S N . 25518 1 137 . 1 1 88 88 ILE C C 13 175.556 . . 1 . . . . 88 I C . 25518 1 138 . 1 1 88 88 ILE CA C 13 60.064 . . 1 . . . . 88 I CA . 25518 1 139 . 1 1 88 88 ILE CB C 13 40.393 . . 1 . . . . 88 I CB . 25518 1 140 . 1 1 88 88 ILE CG1 C 13 27.327 . . 1 . . . . 88 I CG1 . 25518 1 141 . 1 1 88 88 ILE CG2 C 13 17.536 . . 1 . . . . 88 I CG2 . 25518 1 142 . 1 1 88 88 ILE CD1 C 13 13.472 . . 1 . . . . 88 I CD1 . 25518 1 143 . 1 1 88 88 ILE N N 15 121.553 . . 1 . . . . 88 I N . 25518 1 144 . 1 1 89 89 ALA C C 13 176.840 . . 1 . . . . 89 A C . 25518 1 145 . 1 1 89 89 ALA CA C 13 54.883 . . 1 . . . . 89 A CA . 25518 1 146 . 1 1 89 89 ALA CB C 13 18.680 . . 1 . . . . 89 A CB . 25518 1 147 . 1 1 89 89 ALA N N 15 129.351 . . 1 . . . . 89 A N . 25518 1 148 . 1 1 90 90 ALA C C 13 174.639 . . 1 . . . . 90 A C . 25518 1 149 . 1 1 90 90 ALA CA C 13 51.277 . . 1 . . . . 90 A CA . 25518 1 150 . 1 1 90 90 ALA CB C 13 20.994 . . 1 . . . . 90 A CB . 25518 1 151 . 1 1 90 90 ALA N N 15 123.076 . . 1 . . . . 90 A N . 25518 1 152 . 1 1 91 91 ALA C C 13 175.536 . . 1 . . . . 91 A C . 25518 1 153 . 1 1 91 91 ALA CA C 13 49.672 . . 1 . . . . 91 A CA . 25518 1 154 . 1 1 91 91 ALA CB C 13 23.015 . . 1 . . . . 91 A CB . 25518 1 155 . 1 1 91 91 ALA N N 15 127.390 . . 1 . . . . 91 A N . 25518 1 156 . 1 1 92 92 THR C C 13 174.519 . . 1 . . . . 92 T C . 25518 1 157 . 1 1 92 92 THR CA C 13 61.034 . . 1 . . . . 92 T CA . 25518 1 158 . 1 1 92 92 THR CB C 13 69.790 . . 1 . . . . 92 T CB . 25518 1 159 . 1 1 92 92 THR CG2 C 13 21.834 . . 1 . . . . 92 T CG2 . 25518 1 160 . 1 1 92 92 THR N N 15 125.490 . . 1 . . . . 92 T N . 25518 1 161 . 1 1 93 93 GLY C C 13 169.939 . . 1 . . . . 93 G C . 25518 1 162 . 1 1 93 93 GLY CA C 13 47.427 . . 1 . . . . 93 G CA . 25518 1 163 . 1 1 93 93 GLY N N 15 114.555 . . 1 . . . . 93 G N . 25518 1 164 . 1 1 94 94 PHE C C 13 173.717 . . 1 . . . . 94 F C . 25518 1 165 . 1 1 94 94 PHE CA C 13 54.430 . . 1 . . . . 94 F CA . 25518 1 166 . 1 1 94 94 PHE CB C 13 45.818 . . 1 . . . . 94 F CB . 25518 1 167 . 1 1 95 95 VAL C C 13 171.410 . . 1 . . . . 95 V C . 25518 1 168 . 1 1 95 95 VAL CA C 13 61.247 . . 1 . . . . 95 V CA . 25518 1 169 . 1 1 95 95 VAL CB C 13 34.802 . . 1 . . . . 95 V CB . 25518 1 170 . 1 1 95 95 VAL CG1 C 13 22.176 . . 2 . . . . 95 V CG1 . 25518 1 171 . 1 1 95 95 VAL CG2 C 13 20.475 . . 2 . . . . 95 V CG2 . 25518 1 172 . 1 1 95 95 VAL N N 15 127.862 . . 1 . . . . 95 V N . 25518 1 173 . 1 1 96 96 LYS CA C 13 54.991 . . 1 . . . . 96 K CA . 25518 1 174 . 1 1 96 96 LYS N N 15 132.994 . . 1 . . . . 96 K N . 25518 1 stop_ save_