################################### # 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 27072 _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' . . . 27072 1 2 '2D 1H-13C HSQC' . . . 27072 1 5 '3D HNCA' . . . 27072 1 6 '3D HN(CO)CA' . . . 27072 1 7 '3D 1H-15N NOESY' . . . 27072 1 8 '3D 1H-13C NOESY aliphatic' . . . 27072 1 9 '3D 1H-13C NOESY aromatic' . . . 27072 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 22 22 ALA H H 1 8.288 . . . . . . . 0 A HN . 27072 1 2 . 1 1 22 22 ALA N N 15 125.197 . . . . . . . 0 A N . 27072 1 3 . 1 1 23 23 SER H H 1 8.254 . . . . . . . 1 S HN . 27072 1 4 . 1 1 23 23 SER N N 15 114.995 . . . . . . . 1 S N . 27072 1 5 . 1 1 24 24 SER H H 1 8.338 . . . . . . . 2 S HN . 27072 1 6 . 1 1 24 24 SER N N 15 117.674 . . . . . . . 2 S N . 27072 1 7 . 1 1 25 25 GLU H H 1 8.433 . . . . . . . 3 E HN . 27072 1 8 . 1 1 25 25 GLU N N 15 122.592 . . . . . . . 3 E N . 27072 1 9 . 1 1 26 26 TYR H H 1 8.133 . . . . . . . 4 Y HN . 27072 1 10 . 1 1 26 26 TYR N N 15 119.099 . . . . . . . 4 Y N . 27072 1 11 . 1 1 27 27 ILE H H 1 8.925 . . . . . . . 5 I HN . 27072 1 12 . 1 1 27 27 ILE N N 15 116.275 . . . . . . . 5 I N . 27072 1 13 . 1 1 28 28 ARG H H 1 8.744 . . . . . . . 6 R HN . 27072 1 14 . 1 1 28 28 ARG N N 15 123.877 . . . . . . . 6 R N . 27072 1 15 . 1 1 29 29 VAL H H 1 9.019 . . . . . . . 7 V HN . 27072 1 16 . 1 1 29 29 VAL N N 15 122.858 . . . . . . . 7 V N . 27072 1 17 . 1 1 30 30 THR H H 1 8.773 . . . . . . . 8 T HN . 27072 1 18 . 1 1 30 30 THR N N 15 118.505 . . . . . . . 8 T N . 27072 1 19 . 1 1 31 31 GLU H H 1 8.700 . . . . . . . 9 E HN . 27072 1 20 . 1 1 31 31 GLU N N 15 121.644 . . . . . . . 9 E N . 27072 1 21 . 1 1 32 32 ASP H H 1 8.007 . . . . . . . 10 D HN . 27072 1 22 . 1 1 32 32 ASP N N 15 119.444 . . . . . . . 10 D N . 27072 1 23 . 1 1 33 33 GLU H H 1 9.193 . . . . . . . 11 E HN . 27072 1 24 . 1 1 33 33 GLU N N 15 126.040 . . . . . . . 11 E N . 27072 1 25 . 1 1 34 34 ASN H H 1 9.081 . . . . . . . 12 N HN . 27072 1 26 . 1 1 34 34 ASN HD21 H 1 7.940 . . . . . . . 12 N HD21 . 27072 1 27 . 1 1 34 34 ASN HD22 H 1 6.941 . . . . . . . 12 N HD22 . 27072 1 28 . 1 1 34 34 ASN N N 15 116.945 . . . . . . . 12 N N . 27072 1 29 . 1 1 34 34 ASN ND2 N 15 114.998 . . . . . . . 12 N ND2 . 27072 1 30 . 1 1 35 35 ASP H H 1 8.097 . . . . . . . 13 D HN . 27072 1 31 . 1 1 35 35 ASP N N 15 121.428 . . . . . . . 13 D N . 27072 1 32 . 1 1 36 36 GLU H H 1 8.598 . . . . . . . 14 E HN . 27072 1 33 . 1 1 36 36 GLU N N 15 123.037 . . . . . . . 14 E N . 27072 1 34 . 1 1 38 38 ILE H H 1 9.239 . . . . . . . 16 I HN . 27072 1 35 . 1 1 38 38 ILE N N 15 119.116 . . . . . . . 16 I N . 27072 1 36 . 1 1 40 40 ILE H H 1 9.494 . . . . . . . 18 I HN . 27072 1 37 . 1 1 40 40 ILE N N 15 126.297 . . . . . . . 18 I N . 27072 1 38 . 1 1 42 42 SER H H 1 7.910 . . . . . . . 20 S HN . 27072 1 39 . 1 1 42 42 SER N N 15 114.758 . . . . . . . 20 S N . 27072 1 40 . 1 1 43 43 GLU H H 1 9.327 . . . . . . . 21 E HN . 27072 1 41 . 1 1 43 43 GLU N N 15 118.095 . . . . . . . 21 E N . 27072 1 42 . 1 1 44 44 ASP H H 1 9.028 . . . . . . . 22 D HN . 27072 1 43 . 1 1 44 44 ASP N N 15 122.267 . . . . . . . 22 D N . 27072 1 44 . 1 1 45 45 ASP H H 1 7.654 . . . . . . . 23 D HN . 27072 1 45 . 1 1 45 45 ASP N N 15 115.655 . . . . . . . 23 D N . 27072 1 46 . 1 1 46 46 GLY H H 1 8.229 . . . . . . . 24 G HN . 27072 1 47 . 1 1 46 46 GLY N N 15 107.744 . . . . . . . 24 G N . 27072 1 48 . 1 1 47 47 THR H H 1 7.924 . . . . . . . 25 T HN . 27072 1 49 . 1 1 47 47 THR N N 15 113.319 . . . . . . . 25 T N . 27072 1 50 . 1 1 48 48 VAL H H 1 8.630 . . . . . . . 26 V HN . 27072 1 51 . 1 1 48 48 VAL N N 15 117.597 . . . . . . . 26 V N . 27072 1 52 . 1 1 49 49 LEU H H 1 8.594 . . . . . . . 27 L HN . 27072 1 53 . 1 1 49 49 LEU N N 15 125.964 . . . . . . . 27 L N . 27072 1 54 . 1 1 50 50 LEU H H 1 8.802 . . . . . . . 28 L HN . 27072 1 55 . 1 1 50 50 LEU N N 15 125.660 . . . . . . . 28 L N . 27072 1 56 . 1 1 51 51 SER H H 1 8.840 . . . . . . . 29 S HN . 27072 1 57 . 1 1 51 51 SER N N 15 112.772 . . . . . . . 29 S N . 27072 1 58 . 1 1 52 52 THR H H 1 7.519 . . . . . . . 30 T HN . 27072 1 59 . 1 1 52 52 THR N N 15 121.080 . . . . . . . 30 T N . 27072 1 60 . 1 1 53 53 VAL H H 1 7.472 . . . . . . . 31 V HN . 27072 1 61 . 1 1 53 53 VAL N N 15 121.392 . . . . . . . 31 V N . 27072 1 62 . 1 1 54 54 THR H H 1 9.480 . . . . . . . 32 T HN . 27072 1 63 . 1 1 54 54 THR N N 15 112.880 . . . . . . . 32 T N . 27072 1 64 . 1 1 55 55 ALA H H 1 7.296 . . . . . . . 33 A HN . 27072 1 65 . 1 1 55 55 ALA N N 15 122.486 . . . . . . . 33 A N . 27072 1 66 . 1 1 56 56 GLN H H 1 7.017 . . . . . . . 34 Q HN . 27072 1 67 . 1 1 56 56 GLN HE22 H 1 6.662 . . . . . . . 34 Q HE22 . 27072 1 68 . 1 1 56 56 GLN N N 15 111.351 . . . . . . . 34 Q N . 27072 1 69 . 1 1 56 56 GLN NE2 N 15 114.217 . . . . . . . 34 Q NE2 . 27072 1 70 . 1 1 57 57 PHE H H 1 8.317 . . . . . . . 35 F HN . 27072 1 71 . 1 1 57 57 PHE N N 15 117.549 . . . . . . . 35 F N . 27072 1 72 . 1 1 59 59 GLY H H 1 8.751 . . . . . . . 37 G HN . 27072 1 73 . 1 1 59 59 GLY N N 15 111.187 . . . . . . . 37 G N . 27072 1 74 . 1 1 60 60 ALA H H 1 8.146 . . . . . . . 38 A HN . 27072 1 75 . 1 1 60 60 ALA N N 15 122.656 . . . . . . . 38 A N . 27072 1 76 . 1 1 61 61 CYS H H 1 9.028 . . . . . . . 39 C HN . 27072 1 77 . 1 1 61 61 CYS N N 15 112.966 . . . . . . . 39 C N . 27072 1 78 . 1 1 62 62 GLY H H 1 7.396 . . . . . . . 40 G HN . 27072 1 79 . 1 1 62 62 GLY N N 15 105.604 . . . . . . . 40 G N . 27072 1 80 . 1 1 63 63 LEU H H 1 8.869 . . . . . . . 41 L HN . 27072 1 81 . 1 1 63 63 LEU N N 15 117.877 . . . . . . . 41 L N . 27072 1 82 . 1 1 64 64 ARG H H 1 9.563 . . . . . . . 42 R HN . 27072 1 83 . 1 1 64 64 ARG N N 15 120.301 . . . . . . . 42 R N . 27072 1 84 . 1 1 65 65 TYR H H 1 9.102 . . . . . . . 43 Y HN . 27072 1 85 . 1 1 65 65 TYR N N 15 116.395 . . . . . . . 43 Y N . 27072 1 86 . 1 1 66 66 ARG H H 1 9.076 . . . . . . . 44 R HN . 27072 1 87 . 1 1 66 66 ARG N N 15 122.013 . . . . . . . 44 R N . 27072 1 88 . 1 1 67 67 ASN H H 1 8.608 . . . . . . . 45 N HN . 27072 1 89 . 1 1 67 67 ASN N N 15 127.800 . . . . . . . 45 N N . 27072 1 90 . 1 1 69 69 VAL H H 1 7.957 . . . . . . . 47 V HN . 27072 1 91 . 1 1 69 69 VAL N N 15 116.646 . . . . . . . 47 V N . 27072 1 92 . 1 1 71 71 GLN H H 1 8.390 . . . . . . . 49 Q HN . 27072 1 93 . 1 1 71 71 GLN N N 15 114.939 . . . . . . . 49 Q N . 27072 1 94 . 1 1 72 72 CYS H H 1 7.807 . . . . . . . 50 C HN . 27072 1 95 . 1 1 72 72 CYS N N 15 117.922 . . . . . . . 50 C N . 27072 1 96 . 1 1 73 73 MET H H 1 9.002 . . . . . . . 51 M HN . 27072 1 97 . 1 1 73 73 MET N N 15 122.228 . . . . . . . 51 M N . 27072 1 98 . 1 1 74 74 ARG H H 1 9.150 . . . . . . . 52 R HN . 27072 1 99 . 1 1 74 74 ARG N N 15 123.316 . . . . . . . 52 R N . 27072 1 100 . 1 1 77 77 ARG H H 1 9.464 . . . . . . . 55 R HN . 27072 1 101 . 1 1 77 77 ARG N N 15 132.091 . . . . . . . 55 R N . 27072 1 102 . 1 1 79 79 VAL H H 1 9.297 . . . . . . . 57 V HN . 27072 1 103 . 1 1 79 79 VAL N N 15 127.482 . . . . . . . 57 V N . 27072 1 104 . 1 1 80 80 GLU H H 1 9.476 . . . . . . . 58 E HN . 27072 1 105 . 1 1 80 80 GLU N N 15 127.524 . . . . . . . 58 E N . 27072 1 106 . 1 1 81 81 GLY H H 1 8.229 . . . . . . . 59 G HN . 27072 1 107 . 1 1 81 81 GLY N N 15 102.627 . . . . . . . 59 G N . 27072 1 108 . 1 1 82 82 ILE H H 1 8.293 . . . . . . . 60 I HN . 27072 1 109 . 1 1 82 82 ILE N N 15 123.978 . . . . . . . 60 I N . 27072 1 110 . 1 1 83 83 LEU H H 1 9.315 . . . . . . . 61 L HN . 27072 1 111 . 1 1 83 83 LEU N N 15 128.497 . . . . . . . 61 L N . 27072 1 112 . 1 1 85 85 ALA H H 1 8.375 . . . . . . . 63 A HN . 27072 1 113 . 1 1 85 85 ALA N N 15 125.399 . . . . . . . 63 A N . 27072 1 114 . 1 1 89 89 GLY H H 1 7.995 . . . . . . . 67 G HN . 27072 1 115 . 1 1 89 89 GLY N N 15 107.905 . . . . . . . 67 G N . 27072 1 116 . 1 1 90 90 TRP H H 1 8.476 . . . . . . . 68 W HN . 27072 1 117 . 1 1 90 90 TRP HE1 H 1 10.158 . . . . . . . 68 W HE1 . 27072 1 118 . 1 1 90 90 TRP N N 15 119.801 . . . . . . . 68 W N . 27072 1 119 . 1 1 90 90 TRP NE1 N 15 127.992 . . . . . . . 68 W NE1 . 27072 1 120 . 1 1 91 91 GLY H H 1 8.575 . . . . . . . 69 G HN . 27072 1 121 . 1 1 91 91 GLY N N 15 103.157 . . . . . . . 69 G N . 27072 1 122 . 1 1 93 93 LEU H H 1 6.970 . . . . . . . 71 L HN . 27072 1 123 . 1 1 93 93 LEU N N 15 118.399 . . . . . . . 71 L N . 27072 1 124 . 1 1 94 94 VAL H H 1 7.806 . . . . . . . 72 V HN . 27072 1 125 . 1 1 94 94 VAL N N 15 118.324 . . . . . . . 72 V N . 27072 1 126 . 1 1 95 95 TYR H H 1 8.942 . . . . . . . 73 Y HN . 27072 1 127 . 1 1 95 95 TYR N N 15 127.294 . . . . . . . 73 Y N . 27072 1 128 . 1 1 96 96 VAL H H 1 9.549 . . . . . . . 74 V HN . 27072 1 129 . 1 1 96 96 VAL N N 15 122.762 . . . . . . . 74 V N . 27072 1 130 . 1 1 97 97 VAL H H 1 7.874 . . . . . . . 75 V HN . 27072 1 131 . 1 1 97 97 VAL N N 15 121.588 . . . . . . . 75 V N . 27072 1 132 . 1 1 98 98 ASN H H 1 7.784 . . . . . . . 76 N HN . 27072 1 133 . 1 1 98 98 ASN HD21 H 1 7.189 . . . . . . . 76 N HD21 . 27072 1 134 . 1 1 98 98 ASN HD22 H 1 6.327 . . . . . . . 76 N HD22 . 27072 1 135 . 1 1 98 98 ASN N N 15 121.063 . . . . . . . 76 N N . 27072 1 136 . 1 1 98 98 ASN ND2 N 15 110.572 . . . . . . . 76 N ND2 . 27072 1 137 . 1 1 101 101 LYS H H 1 8.419 . . . . . . . 79 K HN . 27072 1 138 . 1 1 101 101 LYS N N 15 121.657 . . . . . . . 79 K N . 27072 1 139 . 1 1 102 102 ASP H H 1 7.913 . . . . . . . 80 D HN . 27072 1 140 . 1 1 102 102 ASP N N 15 126.685 . . . . . . . 80 D N . 27072 1 stop_ save_