################################### # 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 11564 _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11564 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11564 1 3 '3D CBCANH' 1 $sample_1 isotropic 11564 1 4 '3D HNCO' 1 $sample_1 isotropic 11564 1 5 '3D HN(CA)CO' 1 $sample_1 isotropic 11564 1 6 '3D HNCA' 1 $sample_1 isotropic 11564 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 11564 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 5 5 LEU H H 1 8.477 0.03 . . . . . . 85 Leu H . 11564 1 2 . 1 1 5 5 LEU CA C 13 55.431 0.12 . . . . . . 85 Leu CA . 11564 1 3 . 1 1 5 5 LEU CB C 13 42.379 0.12 . . . . . . 85 Leu CB . 11564 1 4 . 1 1 5 5 LEU N N 15 123.712 0.15 . . . . . . 85 Leu N . 11564 1 5 . 1 1 6 6 SER H H 1 8.336 0.03 . . . . . . 86 SER H . 11564 1 6 . 1 1 6 6 SER CA C 13 58.849 0.12 . . . . . . 86 SER CA . 11564 1 7 . 1 1 6 6 SER CB C 13 63.846 0.12 . . . . . . 86 SER CB . 11564 1 8 . 1 1 6 6 SER N N 15 116.426 0.15 . . . . . . 86 SER N . 11564 1 9 . 1 1 7 7 GLU H H 1 8.449 0.03 . . . . . . 87 GLU H . 11564 1 10 . 1 1 7 7 GLU CA C 13 56.698 0.12 . . . . . . 87 GLU CA . 11564 1 11 . 1 1 7 7 GLU CB C 13 30.422 0.12 . . . . . . 87 GLU CB . 11564 1 12 . 1 1 7 7 GLU N N 15 123.056 0.15 . . . . . . 87 GLU N . 11564 1 13 . 1 1 8 8 ARG H H 1 8.391 0.03 . . . . . . 88 ARG H . 11564 1 14 . 1 1 8 8 ARG CA C 13 56.432 0.12 . . . . . . 88 ARG CA . 11564 1 15 . 1 1 8 8 ARG CB C 13 30.463 0.12 . . . . . . 88 ARG CB . 11564 1 16 . 1 1 8 8 ARG N N 15 122.309 0.15 . . . . . . 88 ARG N . 11564 1 17 . 1 1 9 9 LYS H H 1 8.418 0.03 . . . . . . 89 LYS H . 11564 1 18 . 1 1 9 9 LYS CA C 13 56.537 0.12 . . . . . . 89 LYS CA . 11564 1 19 . 1 1 9 9 LYS CB C 13 33.006 0.12 . . . . . . 89 LYS CB . 11564 1 20 . 1 1 9 9 LYS N N 15 122.208 0.15 . . . . . . 89 LYS N . 11564 1 21 . 1 1 10 10 ASN H H 1 8.524 0.03 . . . . . . 90 ASN H . 11564 1 22 . 1 1 10 10 ASN CA C 13 53.447 0.12 . . . . . . 90 ASN CA . 11564 1 23 . 1 1 10 10 ASN CB C 13 38.442 0.12 . . . . . . 90 ASN CB . 11564 1 24 . 1 1 10 10 ASN N N 15 119.889 0.15 . . . . . . 90 ASN N . 11564 1 25 . 1 1 11 11 VAL H H 1 8.129 0.03 . . . . . . 91 VAL H . 11564 1 26 . 1 1 11 11 VAL CA C 13 63.409 0.12 . . . . . . 91 VAL CA . 11564 1 27 . 1 1 11 11 VAL CB C 13 32.392 0.12 . . . . . . 91 VAL CB . 11564 1 28 . 1 1 11 11 VAL N N 15 120.589 0.15 . . . . . . 91 VAL N . 11564 1 29 . 1 1 12 12 LEU H H 1 8.259 0.03 . . . . . . 92 LEU H . 11564 1 30 . 1 1 12 12 LEU CA C 13 55.901 0.12 . . . . . . 92 LEU CA . 11564 1 31 . 1 1 12 12 LEU CB C 13 41.911 0.12 . . . . . . 92 LEU CB . 11564 1 32 . 1 1 12 12 LEU N N 15 124.325 0.15 . . . . . . 92 LEU N . 11564 1 33 . 1 1 13 13 GLN H H 1 8.300 0.03 . . . . . . 93 GLN H . 11564 1 34 . 1 1 13 13 GLN CA C 13 56.391 0.12 . . . . . . 93 GLN CA . 11564 1 35 . 1 1 13 13 GLN CB C 13 28.951 0.12 . . . . . . 93 GLN CB . 11564 1 36 . 1 1 13 13 GLN N N 15 120.775 0.15 . . . . . . 93 GLN N . 11564 1 37 . 1 1 14 14 LEU H H 1 8.201 0.03 . . . . . . 94 LEU H . 11564 1 38 . 1 1 14 14 LEU CA C 13 56.381 0.12 . . . . . . 94 LEU CA . 11564 1 39 . 1 1 14 14 LEU CB C 13 42.382 0.12 . . . . . . 94 LEU CB . 11564 1 40 . 1 1 14 14 LEU N N 15 122.974 0.15 . . . . . . 94 LEU N . 11564 1 41 . 1 1 15 15 LYS H H 1 8.268 0.03 . . . . . . 95 LYS H . 11564 1 42 . 1 1 15 15 LYS CA C 13 56.880 0.12 . . . . . . 95 LYS CA . 11564 1 43 . 1 1 15 15 LYS CB C 13 32.728 0.12 . . . . . . 95 LYS CB . 11564 1 44 . 1 1 15 15 LYS N N 15 121.290 0.15 . . . . . . 95 LYS N . 11564 1 45 . 1 1 16 16 LEU H H 1 8.184 0.03 . . . . . . 96 LEU H . 11564 1 46 . 1 1 16 16 LEU CA C 13 55.924 0.12 . . . . . . 96 LEU CA . 11564 1 47 . 1 1 16 16 LEU CB C 13 41.951 0.12 . . . . . . 96 LEU CB . 11564 1 48 . 1 1 16 16 LEU N N 15 122.400 0.15 . . . . . . 96 LEU N . 11564 1 49 . 1 1 17 17 GLN H H 1 8.336 0.03 . . . . . . 97 GLN H . 11564 1 50 . 1 1 17 17 GLN CA C 13 56.403 0.12 . . . . . . 97 GLN CA . 11564 1 51 . 1 1 17 17 GLN CB C 13 29.320 0.12 . . . . . . 97 GLN CB . 11564 1 52 . 1 1 17 17 GLN N N 15 120.584 0.15 . . . . . . 97 GLN N . 11564 1 53 . 1 1 18 18 GLN H H 1 8.380 0.03 . . . . . . 98 GLN H . 11564 1 54 . 1 1 18 18 GLN CA C 13 56.405 0.12 . . . . . . 98 GLN CA . 11564 1 55 . 1 1 18 18 GLN CB C 13 30.738 0.12 . . . . . . 98 GLN CB . 11564 1 56 . 1 1 18 18 GLN N N 15 121.210 0.15 . . . . . . 98 GLN N . 11564 1 57 . 1 1 19 19 ARG H H 1 8.388 0.03 . . . . . . 99 ARG H . 11564 1 58 . 1 1 19 19 ARG CA C 13 56.447 0.12 . . . . . . 99 ARG CA . 11564 1 59 . 1 1 19 19 ARG CB C 13 30.815 0.12 . . . . . . 99 ARG CB . 11564 1 60 . 1 1 19 19 ARG N N 15 122.465 0.15 . . . . . . 99 ARG N . 11564 1 61 . 1 1 20 20 ARG H H 1 8.477 0.03 . . . . . . 100 ARG H . 11564 1 62 . 1 1 20 20 ARG CA C 13 56.388 0.12 . . . . . . 100 ARG CA . 11564 1 63 . 1 1 20 20 ARG CB C 13 30.858 0.12 . . . . . . 100 ARG CB . 11564 1 64 . 1 1 20 20 ARG N N 15 122.484 0.15 . . . . . . 100 ARG N . 11564 1 65 . 1 1 21 21 THR H H 1 8.431 0.03 . . . . . . 101 THR H . 11564 1 66 . 1 1 21 21 THR CA C 13 62.405 0.12 . . . . . . 101 THR CA . 11564 1 67 . 1 1 21 21 THR CB C 13 70.360 0.12 . . . . . . 101 THR CB . 11564 1 68 . 1 1 21 21 THR N N 15 115.383 0.15 . . . . . . 101 THR N . 11564 1 69 . 1 1 22 22 ARG H H 1 8.498 0.03 . . . . . . 102 ARG H . 11564 1 70 . 1 1 22 22 ARG CA C 13 57.790 0.12 . . . . . . 102 ARG CA . 11564 1 71 . 1 1 22 22 ARG CB C 13 30.367 0.12 . . . . . . 102 ARG CB . 11564 1 72 . 1 1 22 22 ARG N N 15 122.240 0.15 . . . . . . 102 ARG N . 11564 1 73 . 1 1 23 23 GLU H H 1 8.577 0.03 . . . . . . 103 GLU H . 11564 1 74 . 1 1 23 23 GLU CA C 13 58.029 0.12 . . . . . . 103 GLU CA . 11564 1 75 . 1 1 23 23 GLU CB C 13 29.851 0.12 . . . . . . 103 GLU CB . 11564 1 76 . 1 1 23 23 GLU N N 15 120.459 0.15 . . . . . . 103 GLU N . 11564 1 77 . 1 1 24 24 GLU H H 1 8.308 0.03 . . . . . . 104 GLU H . 11564 1 78 . 1 1 24 24 GLU CA C 13 57.488 0.12 . . . . . . 104 GLU CA . 11564 1 79 . 1 1 24 24 GLU CB C 13 29.926 0.12 . . . . . . 104 GLU CB . 11564 1 80 . 1 1 24 24 GLU N N 15 121.573 0.15 . . . . . . 104 GLU N . 11564 1 81 . 1 1 25 25 LEU H H 1 8.194 0.03 . . . . . . 105 LEU H . 11564 1 82 . 1 1 25 25 LEU CA C 13 56.355 0.12 . . . . . . 105 LEU CA . 11564 1 83 . 1 1 25 25 LEU CB C 13 41.895 0.12 . . . . . . 105 LEU CB . 11564 1 84 . 1 1 25 25 LEU N N 15 122.214 0.15 . . . . . . 105 LEU N . 11564 1 85 . 1 1 26 26 VAL H H 1 8.184 0.03 . . . . . . 106 VAL H . 11564 1 86 . 1 1 26 26 VAL CA C 13 63.382 0.12 . . . . . . 106 VAL CA . 11564 1 87 . 1 1 26 26 VAL CB C 13 32.399 0.12 . . . . . . 106 VAL CB . 11564 1 88 . 1 1 26 26 VAL N N 15 120.771 0.15 . . . . . . 106 VAL N . 11564 1 89 . 1 1 27 27 SER H H 1 8.338 0.03 . . . . . . 107 SER H . 11564 1 90 . 1 1 27 27 SER CA C 13 59.381 0.12 . . . . . . 107 SER CA . 11564 1 91 . 1 1 27 27 SER CB C 13 63.389 0.12 . . . . . . 107 SER CB . 11564 1 92 . 1 1 27 27 SER N N 15 118.720 0.15 . . . . . . 107 SER N . 11564 1 93 . 1 1 28 28 GLN H H 1 8.293 0.03 . . . . . . 108 GLN H . 11564 1 94 . 1 1 28 28 GLN CA C 13 55.979 0.12 . . . . . . 108 GLN CA . 11564 1 95 . 1 1 28 28 GLN CB C 13 29.443 0.12 . . . . . . 108 GLN CB . 11564 1 96 . 1 1 28 28 GLN N N 15 121.377 0.15 . . . . . . 108 GLN N . 11564 1 97 . 1 1 29 29 GLY H H 1 8.315 0.03 . . . . . . 109 GLY H . 11564 1 98 . 1 1 29 29 GLY CA C 13 45.384 0.12 . . . . . . 109 GLY CA . 11564 1 99 . 1 1 29 29 GLY N N 15 109.342 0.15 . . . . . . 109 GLY N . 11564 1 100 . 1 1 30 30 ILE H H 1 8.027 0.03 . . . . . . 110 ILE H . 11564 1 101 . 1 1 30 30 ILE CA C 13 60.877 0.12 . . . . . . 110 ILE CA . 11564 1 102 . 1 1 30 30 ILE CB C 13 38.405 0.12 . . . . . . 110 ILE CB . 11564 1 103 . 1 1 30 30 ILE N N 15 120.163 0.15 . . . . . . 110 ILE N . 11564 1 104 . 1 1 31 31 MET H H 1 8.404 0.03 . . . . . . 111 MET H . 11564 1 105 . 1 1 31 31 MET CA C 13 52.848 0.12 . . . . . . 111 MET CA . 11564 1 106 . 1 1 31 31 MET CB C 13 32.404 0.12 . . . . . . 111 MET CB . 11564 1 107 . 1 1 31 31 MET N N 15 125.862 0.15 . . . . . . 111 MET N . 11564 1 108 . 1 1 33 33 PRO CA C 13 62.846 0.12 . . . . . . 113 PRO CA . 11564 1 109 . 1 1 33 33 PRO CB C 13 32.006 0.12 . . . . . . 113 PRO CB . 11564 1 110 . 1 1 34 34 LEU H H 1 8.419 0.03 . . . . . . 114 LEU H . 11564 1 111 . 1 1 34 34 LEU CA C 13 55.358 0.12 . . . . . . 114 LEU CA . 11564 1 112 . 1 1 34 34 LEU CB C 13 42.400 0.12 . . . . . . 114 LEU CB . 11564 1 113 . 1 1 34 34 LEU N N 15 122.823 0.15 . . . . . . 114 LEU N . 11564 1 114 . 1 1 35 35 LYS H H 1 8.418 0.03 . . . . . . 115 LYS H . 11564 1 115 . 1 1 35 35 LYS CA C 13 55.896 0.12 . . . . . . 115 LYS CA . 11564 1 116 . 1 1 35 35 LYS CB C 13 33.314 0.12 . . . . . . 115 LYS CB . 11564 1 117 . 1 1 35 35 LYS N N 15 123.288 0.15 . . . . . . 115 LYS N . 11564 1 118 . 1 1 36 36 SER H H 1 8.084 0.03 . . . . . . 116 SER H . 11564 1 119 . 1 1 36 36 SER CA C 13 59.921 0.12 . . . . . . 116 SER CA . 11564 1 120 . 1 1 36 36 SER CB C 13 64.857 0.12 . . . . . . 116 SER CB . 11564 1 121 . 1 1 36 36 SER N N 15 123.737 0.15 . . . . . . 116 SER N . 11564 1 stop_ save_