################################### # 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 27804 _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 $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' . . . 27804 1 2 '3D HNCA' . . . 27804 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 1 $TOPSPIN . . 27804 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.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 2 2 GLN H H 1 8.882 0.000 . 1 . . . . . 2 Q HN . 27804 1 2 . 1 1 2 2 GLN N N 15 122.993 0.000 . 1 . . . . . 2 Q N . 27804 1 3 . 1 1 3 3 ILE H H 1 8.221 0.000 . 1 . . . . . 3 I HN . 27804 1 4 . 1 1 3 3 ILE N N 15 115.080 0.000 . 1 . . . . . 3 I N . 27804 1 5 . 1 1 4 4 PHE H H 1 8.488 0.000 . 1 . . . . . 4 F HN . 27804 1 6 . 1 1 4 4 PHE N N 15 118.573 0.000 . 1 . . . . . 4 F N . 27804 1 7 . 1 1 5 5 VAL H H 1 9.187 0.000 . 1 . . . . . 5 V HN . 27804 1 8 . 1 1 5 5 VAL N N 15 121.496 0.000 . 1 . . . . . 5 V N . 27804 1 9 . 1 1 6 6 LYS H H 1 8.895 0.000 . 1 . . . . . 6 K HN . 27804 1 10 . 1 1 6 6 LYS N N 15 127.627 0.000 . 1 . . . . . 6 K N . 27804 1 11 . 1 1 7 7 THR H H 1 8.501 0.000 . 1 . . . . . 7 T HN . 27804 1 12 . 1 1 7 7 THR N N 15 114.723 0.000 . 1 . . . . . 7 T N . 27804 1 13 . 1 1 8 8 LEU H H 1 9.035 0.000 . 1 . . . . . 8 L HN . 27804 1 14 . 1 1 8 8 LEU N N 15 121.139 0.000 . 1 . . . . . 8 L N . 27804 1 15 . 1 1 9 9 THR H H 1 7.573 0.000 . 1 . . . . . 9 T HN . 27804 1 16 . 1 1 9 9 THR N N 15 106.026 0.000 . 1 . . . . . 9 T N . 27804 1 17 . 1 1 10 10 GLY H H 1 7.688 0.000 . 1 . . . . . 10 G HN . 27804 1 18 . 1 1 10 10 GLY N N 15 108.521 0.000 . 1 . . . . . 10 G N . 27804 1 19 . 1 1 11 11 CYS H H 1 7.243 0.000 . 1 . . . . . 11 C HN . 27804 1 20 . 1 1 11 11 CYS N N 15 120.641 0.000 . 1 . . . . . 11 C N . 27804 1 21 . 1 1 12 12 THR H H 1 8.577 0.000 . 1 . . . . . 12 T HN . 27804 1 22 . 1 1 12 12 THR N N 15 121.068 0.000 . 1 . . . . . 12 T N . 27804 1 23 . 1 1 13 13 ILE H H 1 9.429 0.000 . 1 . . . . . 13 I HN . 27804 1 24 . 1 1 13 13 ILE N N 15 127.270 0.000 . 1 . . . . . 13 I N . 27804 1 25 . 1 1 14 14 THR H H 1 8.666 0.000 . 1 . . . . . 14 T HN . 27804 1 26 . 1 1 14 14 THR N N 15 121.709 0.000 . 1 . . . . . 14 T N . 27804 1 27 . 1 1 15 15 LEU H H 1 8.603 0.000 . 1 . . . . . 15 L HN . 27804 1 28 . 1 1 15 15 LEU N N 15 125.060 0.000 . 1 . . . . . 15 L N . 27804 1 29 . 1 1 16 16 GLU H H 1 8.018 0.000 . 1 . . . . . 16 E HN . 27804 1 30 . 1 1 16 16 GLU N N 15 122.494 0.000 . 1 . . . . . 16 E N . 27804 1 31 . 1 1 17 17 VAL H H 1 8.857 0.000 . 1 . . . . . 17 V HN . 27804 1 32 . 1 1 17 17 VAL N N 15 117.574 0.000 . 1 . . . . . 17 V N . 27804 1 33 . 1 1 18 18 GLU H H 1 8.552 0.000 . 1 . . . . . 18 E HN . 27804 1 34 . 1 1 18 18 GLU N N 15 119.214 0.000 . 1 . . . . . 18 E N . 27804 1 35 . 1 1 20 20 SER H H 1 6.925 0.000 . 1 . . . . . 20 S HN . 27804 1 36 . 1 1 20 20 SER N N 15 103.388 0.000 . 1 . . . . . 20 S N . 27804 1 37 . 1 1 21 21 ASP H H 1 7.954 0.000 . 1 . . . . . 21 D HN . 27804 1 38 . 1 1 21 21 ASP N N 15 123.920 0.000 . 1 . . . . . 21 D N . 27804 1 39 . 1 1 22 22 THR H H 1 7.789 0.000 . 1 . . . . . 22 T HN . 27804 1 40 . 1 1 22 22 THR N N 15 109.020 0.000 . 1 . . . . . 22 T N . 27804 1 41 . 1 1 23 23 ILE H H 1 8.425 0.000 . 1 . . . . . 23 I HN . 27804 1 42 . 1 1 23 23 ILE N N 15 121.211 0.000 . 1 . . . . . 23 I N . 27804 1 43 . 1 1 25 25 ASN H H 1 7.840 0.000 . 1 . . . . . 25 N HN . 27804 1 44 . 1 1 25 25 ASN N N 15 121.353 0.000 . 1 . . . . . 25 N N . 27804 1 45 . 1 1 26 26 VAL H H 1 8.018 0.000 . 1 . . . . . 26 V HN . 27804 1 46 . 1 1 26 26 VAL N N 15 122.209 0.000 . 1 . . . . . 26 V N . 27804 1 47 . 1 1 27 27 LYS H H 1 8.425 0.000 . 1 . . . . . 27 K HN . 27804 1 48 . 1 1 27 27 LYS N N 15 118.858 0.000 . 1 . . . . . 27 K N . 27804 1 49 . 1 1 28 28 ALA H H 1 7.891 0.000 . 1 . . . . . 28 A HN . 27804 1 50 . 1 1 28 28 ALA N N 15 123.349 0.000 . 1 . . . . . 28 A N . 27804 1 51 . 1 1 29 29 LYS H H 1 7.802 0.000 . 1 . . . . . 29 K HN . 27804 1 52 . 1 1 29 29 LYS N N 15 120.284 0.000 . 1 . . . . . 29 K N . 27804 1 53 . 1 1 30 30 ILE H H 1 8.145 0.000 . 1 . . . . . 30 I HN . 27804 1 54 . 1 1 30 30 ILE N N 15 121.496 0.000 . 1 . . . . . 30 I N . 27804 1 55 . 1 1 31 31 GLN H H 1 8.387 0.000 . 1 . . . . . 31 Q HN . 27804 1 56 . 1 1 31 31 GLN N N 15 123.420 0.000 . 1 . . . . . 31 Q N . 27804 1 57 . 1 1 32 32 ASP H H 1 7.993 0.000 . 1 . . . . . 32 D HN . 27804 1 58 . 1 1 32 32 ASP N N 15 119.785 0.000 . 1 . . . . . 32 D N . 27804 1 59 . 1 1 33 33 LYS H H 1 7.357 0.000 . 1 . . . . . 33 K HN . 27804 1 60 . 1 1 33 33 LYS N N 15 115.579 0.000 . 1 . . . . . 33 K N . 27804 1 61 . 1 1 34 34 GLU H H 1 8.476 0.000 . 1 . . . . . 34 E HN . 27804 1 62 . 1 1 34 34 GLU N N 15 113.369 0.000 . 1 . . . . . 34 E N . 27804 1 63 . 1 1 35 35 GLY H H 1 8.387 0.000 . 1 . . . . . 35 G HN . 27804 1 64 . 1 1 35 35 GLY N N 15 108.664 0.000 . 1 . . . . . 35 G N . 27804 1 65 . 1 1 36 36 ILE H H 1 6.048 0.000 . 1 . . . . . 36 I HN . 27804 1 66 . 1 1 36 36 ILE N N 15 119.999 0.000 . 1 . . . . . 36 I N . 27804 1 67 . 1 1 39 39 ASP H H 1 8.437 0.000 . 1 . . . . . 39 D HN . 27804 1 68 . 1 1 39 39 ASP N N 15 113.583 0.000 . 1 . . . . . 39 D N . 27804 1 69 . 1 1 40 40 GLN H H 1 7.700 0.000 . 1 . . . . . 40 Q HN . 27804 1 70 . 1 1 40 40 GLN N N 15 117.005 0.000 . 1 . . . . . 40 Q N . 27804 1 71 . 1 1 41 41 GLN H H 1 7.370 0.000 . 1 . . . . . 41 Q HN . 27804 1 72 . 1 1 41 41 GLN N N 15 117.860 0.000 . 1 . . . . . 41 Q N . 27804 1 73 . 1 1 42 42 ARG H H 1 8.387 0.000 . 1 . . . . . 42 R HN . 27804 1 74 . 1 1 42 42 ARG N N 15 122.922 0.000 . 1 . . . . . 42 R N . 27804 1 75 . 1 1 43 43 LEU H H 1 8.692 0.000 . 1 . . . . . 43 L HN . 27804 1 76 . 1 1 43 43 LEU N N 15 124.276 0.000 . 1 . . . . . 43 L N . 27804 1 77 . 1 1 44 44 ILE H H 1 9.047 0.000 . 1 . . . . . 44 I HN . 27804 1 78 . 1 1 44 44 ILE N N 15 122.565 0.000 . 1 . . . . . 44 I N . 27804 1 79 . 1 1 45 45 PHE H H 1 8.730 0.000 . 1 . . . . . 45 F HN . 27804 1 80 . 1 1 45 45 PHE N N 15 124.918 0.000 . 1 . . . . . 45 F N . 27804 1 81 . 1 1 46 46 ALA H H 1 8.895 0.000 . 1 . . . . . 46 A HN . 27804 1 82 . 1 1 46 46 ALA N N 15 132.973 0.000 . 1 . . . . . 46 A N . 27804 1 83 . 1 1 47 47 GLY H H 1 8.031 0.000 . 1 . . . . . 47 G HN . 27804 1 84 . 1 1 47 47 GLY N N 15 102.461 0.000 . 1 . . . . . 47 G N . 27804 1 85 . 1 1 48 48 LYS H H 1 7.853 0.000 . 1 . . . . . 48 K HN . 27804 1 86 . 1 1 48 48 LYS N N 15 121.995 0.000 . 1 . . . . . 48 K N . 27804 1 87 . 1 1 49 49 GLN H H 1 8.577 0.000 . 1 . . . . . 49 Q HN . 27804 1 88 . 1 1 49 49 GLN N N 15 123.206 0.000 . 1 . . . . . 49 Q N . 27804 1 89 . 1 1 50 50 LEU H H 1 8.488 0.000 . 1 . . . . . 50 L HN . 27804 1 90 . 1 1 50 50 LEU N N 15 125.773 0.000 . 1 . . . . . 50 L N . 27804 1 91 . 1 1 51 51 GLU H H 1 8.310 0.000 . 1 . . . . . 51 E HN . 27804 1 92 . 1 1 51 51 GLU N N 15 123.135 0.000 . 1 . . . . . 51 E N . 27804 1 93 . 1 1 52 52 ASP H H 1 8.082 0.000 . 1 . . . . . 52 D HN . 27804 1 94 . 1 1 52 52 ASP N N 15 120.426 0.000 . 1 . . . . . 52 D N . 27804 1 95 . 1 1 54 54 ARG H H 1 7.357 0.000 . 1 . . . . . 54 R HN . 27804 1 96 . 1 1 54 54 ARG N N 15 119.357 0.000 . 1 . . . . . 54 R N . 27804 1 97 . 1 1 55 55 THR H H 1 8.730 0.000 . 1 . . . . . 55 T HN . 27804 1 98 . 1 1 55 55 THR N N 15 108.735 0.000 . 1 . . . . . 55 T N . 27804 1 99 . 1 1 56 56 LEU H H 1 8.056 0.000 . 1 . . . . . 56 L HN . 27804 1 100 . 1 1 56 56 LEU N N 15 118.002 0.000 . 1 . . . . . 56 L N . 27804 1 101 . 1 1 57 57 SER H H 1 8.387 0.000 . 1 . . . . . 57 S HN . 27804 1 102 . 1 1 57 57 SER N N 15 113.511 0.000 . 1 . . . . . 57 S N . 27804 1 103 . 1 1 58 58 ASP H H 1 7.853 0.000 . 1 . . . . . 58 D HN . 27804 1 104 . 1 1 58 58 ASP N N 15 124.561 0.000 . 1 . . . . . 58 D N . 27804 1 105 . 1 1 59 59 TYR H H 1 7.154 0.000 . 1 . . . . . 59 Y HN . 27804 1 106 . 1 1 59 59 TYR N N 15 115.792 0.000 . 1 . . . . . 59 Y N . 27804 1 107 . 1 1 60 60 ASN H H 1 8.056 0.000 . 1 . . . . . 60 N HN . 27804 1 108 . 1 1 60 60 ASN N N 15 115.935 0.000 . 1 . . . . . 60 N N . 27804 1 109 . 1 1 61 61 ILE H H 1 7.167 0.000 . 1 . . . . . 61 I HN . 27804 1 110 . 1 1 61 61 ILE N N 15 118.929 0.000 . 1 . . . . . 61 I N . 27804 1 111 . 1 1 62 62 GLN H H 1 7.535 0.000 . 1 . . . . . 62 Q HN . 27804 1 112 . 1 1 62 62 GLN N N 15 124.918 0.000 . 1 . . . . . 62 Q N . 27804 1 113 . 1 1 63 63 LYS H H 1 8.399 0.000 . 1 . . . . . 63 K HN . 27804 1 114 . 1 1 63 63 LYS N N 15 120.569 0.000 . 1 . . . . . 63 K N . 27804 1 115 . 1 1 64 64 GLU H H 1 9.225 0.000 . 1 . . . . . 64 E HN . 27804 1 116 . 1 1 64 64 GLU N N 15 114.723 0.000 . 1 . . . . . 64 E N . 27804 1 117 . 1 1 65 65 SER H H 1 7.586 0.000 . 1 . . . . . 65 S HN . 27804 1 118 . 1 1 65 65 SER N N 15 114.937 0.000 . 1 . . . . . 65 S N . 27804 1 119 . 1 1 66 66 THR H H 1 8.615 0.000 . 1 . . . . . 66 T HN . 27804 1 120 . 1 1 66 66 THR N N 15 117.361 0.000 . 1 . . . . . 66 T N . 27804 1 121 . 1 1 67 67 LEU H H 1 9.314 0.000 . 1 . . . . . 67 L HN . 27804 1 122 . 1 1 67 67 LEU N N 15 127.840 0.000 . 1 . . . . . 67 L N . 27804 1 123 . 1 1 68 68 HIS H H 1 9.136 0.000 . 1 . . . . . 68 H HN . 27804 1 124 . 1 1 68 68 HIS N N 15 119.714 0.000 . 1 . . . . . 68 H N . 27804 1 125 . 1 1 69 69 LEU H H 1 8.183 0.000 . 1 . . . . . 69 L HN . 27804 1 126 . 1 1 69 69 LEU N N 15 123.990 0.000 . 1 . . . . . 69 L N . 27804 1 127 . 1 1 70 70 VAL H H 1 9.073 0.000 . 1 . . . . . 70 V HN . 27804 1 128 . 1 1 70 70 VAL N N 15 127.270 0.000 . 1 . . . . . 70 V N . 27804 1 129 . 1 1 71 71 LEU H H 1 8.158 0.000 . 1 . . . . . 71 L HN . 27804 1 130 . 1 1 71 71 LEU N N 15 123.919 0.000 . 1 . . . . . 71 L N . 27804 1 131 . 1 1 72 72 ARG H H 1 8.514 0.000 . 1 . . . . . 72 R HN . 27804 1 132 . 1 1 72 72 ARG N N 15 123.991 0.000 . 1 . . . . . 72 R N . 27804 1 133 . 1 1 73 73 LEU H H 1 8.259 0.000 . 1 . . . . . 73 L HN . 27804 1 134 . 1 1 73 73 LEU N N 15 124.205 0.000 . 1 . . . . . 73 L N . 27804 1 135 . 1 1 74 74 ARG H H 1 8.361 0.000 . 1 . . . . . 74 R HN . 27804 1 136 . 1 1 74 74 ARG N N 15 121.995 0.000 . 1 . . . . . 74 R N . 27804 1 137 . 1 1 75 75 GLY H H 1 8.425 0.000 . 1 . . . . . 75 G HN . 27804 1 138 . 1 1 75 75 GLY N N 15 111.158 0.000 . 1 . . . . . 75 G N . 27804 1 139 . 1 1 76 76 GLY H H 1 7.866 0.000 . 1 . . . . . 76 G HN . 27804 1 140 . 1 1 76 76 GLY N N 15 115.008 0.000 . 1 . . . . . 76 G N . 27804 1 stop_ save_