################################### # 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 16067 _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' . . . 16067 1 2 '3D HNCACB' . . . 16067 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 3 $XEASY . . 16067 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 4 4 LYS H H 1 8.509 0.001 . 1 . . . . 47 LYS HN . 16067 1 2 . 1 1 4 4 LYS CA C 13 56.225 0 . 1 . . . . 47 LYS CA . 16067 1 3 . 1 1 4 4 LYS CB C 13 32.873 0 . 1 . . . . 47 LYS CB . 16067 1 4 . 1 1 4 4 LYS N N 15 121.949 0 . 1 . . . . 47 LYS N . 16067 1 5 . 1 1 5 5 GLN H H 1 8.508 0 . 1 . . . . 48 GLN HN . 16067 1 6 . 1 1 5 5 GLN CA C 13 55.746 0 . 1 . . . . 48 GLN CA . 16067 1 7 . 1 1 5 5 GLN CB C 13 29.54 0 . 1 . . . . 48 GLN CB . 16067 1 8 . 1 1 5 5 GLN N N 15 121.949 0 . 1 . . . . 48 GLN N . 16067 1 9 . 1 1 6 6 THR H H 1 8.245 0.002 . 1 . . . . 49 THR HN . 16067 1 10 . 1 1 6 6 THR CA C 13 61.784 0 . 1 . . . . 49 THR CA . 16067 1 11 . 1 1 6 6 THR CB C 13 69.534 0 . 1 . . . . 49 THR CB . 16067 1 12 . 1 1 6 6 THR N N 15 116.347 0 . 1 . . . . 49 THR N . 16067 1 13 . 1 1 7 7 LEU H H 1 8.322 0 . 1 . . . . 50 LEU HN . 16067 1 14 . 1 1 7 7 LEU CA C 13 54.935 0 . 1 . . . . 50 LEU CA . 16067 1 15 . 1 1 7 7 LEU CB C 13 42.296 0 . 1 . . . . 50 LEU CB . 16067 1 16 . 1 1 7 7 LEU N N 15 124.968 0 . 1 . . . . 50 LEU N . 16067 1 17 . 1 1 8 8 LEU H H 1 8.306 0 . 1 . . . . 51 LEU HN . 16067 1 18 . 1 1 8 8 LEU CA C 13 54.908 0 . 1 . . . . 51 LEU CA . 16067 1 19 . 1 1 8 8 LEU CB C 13 42.296 0 . 1 . . . . 51 LEU CB . 16067 1 20 . 1 1 8 8 LEU N N 15 123.239 0 . 1 . . . . 51 LEU N . 16067 1 21 . 1 1 9 9 SER H H 1 8.375 0 . 1 . . . . 52 SER HN . 16067 1 22 . 1 1 9 9 SER CA C 13 57.866 0.016 . 1 . . . . 52 SER CA . 16067 1 23 . 1 1 9 9 SER CB C 13 63.889 0 . 1 . . . . 52 SER CB . 16067 1 24 . 1 1 9 9 SER N N 15 116.347 0 . 1 . . . . 52 SER N . 16067 1 25 . 1 1 10 10 ASP H H 1 8.434 0.002 . 1 . . . . 53 ASP HN . 16067 1 26 . 1 1 10 10 ASP CA C 13 54.825 0 . 1 . . . . 53 ASP CA . 16067 1 27 . 1 1 10 10 ASP CB C 13 40.825 0 . 1 . . . . 53 ASP CB . 16067 1 28 . 1 1 10 10 ASP N N 15 122.469 0 . 1 . . . . 53 ASP N . 16067 1 29 . 1 1 11 11 GLU H H 1 8.384 0 . 1 . . . . 54 GLU HN . 16067 1 30 . 1 1 11 11 GLU CA C 13 57.149 0.019 . 1 . . . . 54 GLU CA . 16067 1 31 . 1 1 11 11 GLU CB C 13 30.127 0.015 . 1 . . . . 54 GLU CB . 16067 1 32 . 1 1 11 11 GLU N N 15 120.496 0 . 1 . . . . 54 GLU N . 16067 1 33 . 1 1 12 12 ASP H H 1 8.222 0 . 1 . . . . 55 ASP HN . 16067 1 34 . 1 1 12 12 ASP CA C 13 54.679 0 . 1 . . . . 55 ASP CA . 16067 1 35 . 1 1 12 12 ASP CB C 13 41.028 0 . 1 . . . . 55 ASP CB . 16067 1 36 . 1 1 12 12 ASP N N 15 121.015 0 . 1 . . . . 55 ASP N . 16067 1 37 . 1 1 13 13 ALA H H 1 8.137 0 . 1 . . . . 56 ALA HN . 16067 1 38 . 1 1 13 13 ALA CA C 13 53.158 0.012 . 1 . . . . 56 ALA CA . 16067 1 39 . 1 1 13 13 ALA CB C 13 19.134 0.007 . 1 . . . . 56 ALA CB . 16067 1 40 . 1 1 13 13 ALA N N 15 124.104 0 . 1 . . . . 56 ALA N . 16067 1 41 . 1 1 14 14 GLU H H 1 8.275 0 . 1 . . . . 57 GLU HN . 16067 1 42 . 1 1 14 14 GLU CA C 13 56.973 0.009 . 1 . . . . 57 GLU CA . 16067 1 43 . 1 1 14 14 GLU CB C 13 29.882 0.005 . 1 . . . . 57 GLU CB . 16067 1 44 . 1 1 14 14 GLU N N 15 118.808 0 . 1 . . . . 57 GLU N . 16067 1 45 . 1 1 15 15 LEU H H 1 8.025 0 . 1 . . . . 58 LEU HN . 16067 1 46 . 1 1 15 15 LEU CA C 13 55.578 0.012 . 1 . . . . 58 LEU CA . 16067 1 47 . 1 1 15 15 LEU CB C 13 41.884 0 . 1 . . . . 58 LEU CB . 16067 1 48 . 1 1 15 15 LEU N N 15 122.227 0 . 1 . . . . 58 LEU N . 16067 1 49 . 1 1 16 16 VAL H H 1 7.949 0 . 1 . . . . 59 VAL HN . 16067 1 50 . 1 1 16 16 VAL CA C 13 63.178 0.016 . 1 . . . . 59 VAL CA . 16067 1 51 . 1 1 16 16 VAL CB C 13 32.422 0 . 1 . . . . 59 VAL CB . 16067 1 52 . 1 1 16 16 VAL N N 15 120.225 0 . 1 . . . . 59 VAL N . 16067 1 53 . 1 1 17 17 GLU H H 1 8.259 0 . 1 . . . . 60 GLU HN . 16067 1 54 . 1 1 17 17 GLU CA C 13 56.876 0.005 . 1 . . . . 60 GLU CA . 16067 1 55 . 1 1 17 17 GLU CB C 13 29.896 0 . 1 . . . . 60 GLU CB . 16067 1 56 . 1 1 17 17 GLU N N 15 122.595 0 . 1 . . . . 60 GLU N . 16067 1 57 . 1 1 18 18 ILE H H 1 8.066 0.001 . 1 . . . . 61 ILE HN . 16067 1 58 . 1 1 18 18 ILE CA C 13 61.857 0.014 . 1 . . . . 61 ILE CA . 16067 1 59 . 1 1 18 18 ILE CB C 13 38.266 0.005 . 1 . . . . 61 ILE CB . 16067 1 60 . 1 1 18 18 ILE N N 15 122.128 0 . 1 . . . . 61 ILE N . 16067 1 61 . 1 1 19 19 VAL H H 1 8.111 0.002 . 1 . . . . 62 VAL HN . 16067 1 62 . 1 1 19 19 VAL CA C 13 63.616 0.008 . 1 . . . . 62 VAL CA . 16067 1 63 . 1 1 19 19 VAL CB C 13 32.098 0.022 . 1 . . . . 62 VAL CB . 16067 1 64 . 1 1 19 19 VAL N N 15 123.554 0 . 1 . . . . 62 VAL N . 16067 1 65 . 1 1 20 20 LYS H H 1 8.235 0 . 1 . . . . 63 LYS HN . 16067 1 66 . 1 1 20 20 LYS CA C 13 57.431 0.008 . 1 . . . . 63 LYS CA . 16067 1 67 . 1 1 20 20 LYS CB C 13 32.617 0 . 1 . . . . 63 LYS CB . 16067 1 68 . 1 1 20 20 LYS N N 15 123.314 0 . 1 . . . . 63 LYS N . 16067 1 69 . 1 1 21 21 GLU H H 1 8.257 0 . 1 . . . . 64 GLU HN . 16067 1 70 . 1 1 21 21 GLU CA C 13 57.31 0 . 1 . . . . 64 GLU CA . 16067 1 71 . 1 1 21 21 GLU CB C 13 29.885 0 . 1 . . . . 64 GLU CB . 16067 1 72 . 1 1 21 21 GLU N N 15 120.622 0.019 . 1 . . . . 64 GLU N . 16067 1 73 . 1 1 22 22 ARG H H 1 8.179 0 . 1 . . . . 65 ARG HN . 16067 1 74 . 1 1 22 22 ARG CA C 13 56.674 0 . 1 . . . . 65 ARG CA . 16067 1 75 . 1 1 22 22 ARG CB C 13 30.52 0 . 1 . . . . 65 ARG CB . 16067 1 76 . 1 1 22 22 ARG N N 15 120.784 0 . 1 . . . . 65 ARG N . 16067 1 77 . 1 1 23 23 LEU H H 1 8.042 0 . 1 . . . . 66 LEU HN . 16067 1 78 . 1 1 23 23 LEU CA C 13 55.297 0 . 1 . . . . 66 LEU CA . 16067 1 79 . 1 1 23 23 LEU CB C 13 42.087 0 . 1 . . . . 66 LEU CB . 16067 1 80 . 1 1 23 23 LEU N N 15 121.246 0 . 1 . . . . 66 LEU N . 16067 1 81 . 1 1 24 24 ARG H H 1 8.073 0 . 1 . . . . 67 ARG HN . 16067 1 82 . 1 1 24 24 ARG CA C 13 56.102 0 . 1 . . . . 67 ARG CA . 16067 1 83 . 1 1 24 24 ARG CB C 13 30.732 0 . 1 . . . . 67 ARG CB . 16067 1 84 . 1 1 24 24 ARG N N 15 120.656 0 . 1 . . . . 67 ARG N . 16067 1 85 . 1 1 25 25 ASN H H 1 8.191 0 . 1 . . . . 68 ASN HN . 16067 1 86 . 1 1 25 25 ASN CA C 13 56.384 0 . 1 . . . . 68 ASN CA . 16067 1 87 . 1 1 25 25 ASN CB C 13 41.056 0 . 1 . . . . 68 ASN CB . 16067 1 88 . 1 1 25 25 ASN N N 15 120.784 0 . 1 . . . . 68 ASN N . 16067 1 89 . 1 1 26 26 PRO CA C 13 62.979 0 . 1 . . . . 69 PRO CA . 16067 1 90 . 1 1 26 26 PRO CB C 13 32.101 0 . 1 . . . . 69 PRO CB . 16067 1 91 . 1 1 27 27 LYS H H 1 8.322 0 . 1 . . . . 70 LYS HN . 16067 1 92 . 1 1 27 27 LYS CA C 13 53.847 0 . 1 . . . . 70 LYS CA . 16067 1 93 . 1 1 27 27 LYS CB C 13 32.33 0 . 1 . . . . 70 LYS CB . 16067 1 94 . 1 1 27 27 LYS N N 15 122.519 0 . 1 . . . . 70 LYS N . 16067 1 95 . 1 1 28 28 PRO CA C 13 62.803 0 . 1 . . . . 71 PRO CA . 16067 1 96 . 1 1 28 28 PRO CB C 13 32.09 0 . 1 . . . . 71 PRO CB . 16067 1 97 . 1 1 29 29 VAL H H 1 8.25 0 . 1 . . . . 72 VAL HN . 16067 1 98 . 1 1 29 29 VAL CA C 13 62.281 0 . 1 . . . . 72 VAL CA . 16067 1 99 . 1 1 29 29 VAL CB C 13 32.706 0.029 . 1 . . . . 72 VAL CB . 16067 1 100 . 1 1 29 29 VAL N N 15 120.957 0 . 1 . . . . 72 VAL N . 16067 1 101 . 1 1 30 30 ARG H H 1 8.386 0 . 1 . . . . 73 ARG HN . 16067 1 102 . 1 1 30 30 ARG CA C 13 55.613 0 . 1 . . . . 73 ARG CA . 16067 1 103 . 1 1 30 30 ARG CB C 13 30.903 0 . 1 . . . . 73 ARG CB . 16067 1 104 . 1 1 30 30 ARG N N 15 125.259 0 . 1 . . . . 73 ARG N . 16067 1 105 . 1 1 31 31 VAL H H 1 8.338 0 . 1 . . . . 74 VAL HN . 16067 1 106 . 1 1 31 31 VAL CA C 13 62.185 0 . 1 . . . . 74 VAL CA . 16067 1 107 . 1 1 31 31 VAL CB C 13 32.821 0.01 . 1 . . . . 74 VAL CB . 16067 1 108 . 1 1 31 31 VAL N N 15 122.368 0 . 1 . . . . 74 VAL N . 16067 1 109 . 1 1 32 32 THR H H 1 8.228 0 . 1 . . . . 75 THR HN . 16067 1 110 . 1 1 32 32 THR CA C 13 61.337 0 . 1 . . . . 75 THR CA . 16067 1 111 . 1 1 32 32 THR CB C 13 69.63 0 . 1 . . . . 75 THR CB . 16067 1 112 . 1 1 32 32 THR N N 15 118.303 0 . 1 . . . . 75 THR N . 16067 1 113 . 1 1 33 33 LEU H H 1 8.361 0.001 . 1 . . . . 76 LEU HN . 16067 1 114 . 1 1 33 33 LEU CA C 13 55.083 0.014 . 1 . . . . 76 LEU CA . 16067 1 115 . 1 1 33 33 LEU CB C 13 42.167 0.027 . 1 . . . . 76 LEU CB . 16067 1 116 . 1 1 33 33 LEU N N 15 124.501 0 . 1 . . . . 76 LEU N . 16067 1 117 . 1 1 34 34 ASP H H 1 8.252 0.001 . 1 . . . . 77 ASP HN . 16067 1 118 . 1 1 34 34 ASP CA C 13 54.463 0.025 . 1 . . . . 77 ASP CA . 16067 1 119 . 1 1 34 34 ASP CB C 13 41.065 0 . 1 . . . . 77 ASP CB . 16067 1 120 . 1 1 34 34 ASP N N 15 120.225 0 . 1 . . . . 77 ASP N . 16067 1 121 . 1 1 35 35 GLU H H 1 8.18 0 . 1 . . . . 78 GLU HN . 16067 1 122 . 1 1 35 35 GLU CA C 13 56.262 0.011 . 1 . . . . 78 GLU CA . 16067 1 123 . 1 1 35 35 GLU CB C 13 30.411 0 . 1 . . . . 78 GLU CB . 16067 1 124 . 1 1 35 35 GLU N N 15 120.656 0 . 1 . . . . 78 GLU N . 16067 1 125 . 1 1 36 36 LEU H H 1 7.847 0 . 1 . . . . 79 LEU HN . 16067 1 126 . 1 1 36 36 LEU CA C 13 56.561 0 . 1 . . . . 79 LEU CA . 16067 1 127 . 1 1 36 36 LEU CB C 13 43.189 0 . 1 . . . . 79 LEU CB . 16067 1 128 . 1 1 36 36 LEU N N 15 128.921 0 . 1 . . . . 79 LEU N . 16067 1 stop_ save_