################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11360 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11360 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11360 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 $XWINNMR . . 11360 1 2 $NMRPipe . . 11360 1 3 $NMRView . . 11360 1 4 $Kujira . . 11360 1 5 $CYANA . . 11360 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 7 7 GLY H H 1 8.354 0.030 . 1 . . . . 7 GLY H . 11360 1 2 . 1 1 7 7 GLY N N 15 110.559 0.300 . 1 . . . . 7 GLY N . 11360 1 3 . 1 1 8 8 GLU H H 1 8.198 0.030 . 1 . . . . 8 GLU H . 11360 1 4 . 1 1 8 8 GLU N N 15 120.671 0.300 . 1 . . . . 8 GLU N . 11360 1 5 . 1 1 9 9 ILE H H 1 8.204 0.030 . 1 . . . . 9 ILE H . 11360 1 6 . 1 1 9 9 ILE N N 15 121.778 0.300 . 1 . . . . 9 ILE N . 11360 1 7 . 1 1 10 10 SER H H 1 8.322 0.030 . 1 . . . . 10 SER H . 11360 1 8 . 1 1 10 10 SER N N 15 119.608 0.300 . 1 . . . . 10 SER N . 11360 1 9 . 1 1 11 11 GLY H H 1 8.299 0.030 . 1 . . . . 11 GLY H . 11360 1 10 . 1 1 11 11 GLY N N 15 110.734 0.300 . 1 . . . . 11 GLY N . 11360 1 11 . 1 1 12 12 PHE H H 1 8.125 0.030 . 1 . . . . 12 PHE H . 11360 1 12 . 1 1 12 12 PHE N N 15 119.840 0.300 . 1 . . . . 12 PHE N . 11360 1 13 . 1 1 13 13 GLY H H 1 8.360 0.030 . 1 . . . . 13 GLY H . 11360 1 14 . 1 1 13 13 GLY N N 15 110.305 0.300 . 1 . . . . 13 GLY N . 11360 1 15 . 1 1 14 14 GLN H H 1 8.155 0.030 . 1 . . . . 14 GLN H . 11360 1 16 . 1 1 14 14 GLN N N 15 119.370 0.300 . 1 . . . . 14 GLN N . 11360 1 17 . 1 1 17 17 VAL H H 1 8.350 0.030 . 1 . . . . 17 VAL H . 11360 1 18 . 1 1 17 17 VAL N N 15 122.638 0.300 . 1 . . . . 17 VAL N . 11360 1 19 . 1 1 18 18 TRP H H 1 9.409 0.030 . 1 . . . . 18 TRP H . 11360 1 20 . 1 1 18 18 TRP N N 15 128.470 0.300 . 1 . . . . 18 TRP N . 11360 1 21 . 1 1 19 19 VAL H H 1 9.303 0.030 . 1 . . . . 19 VAL H . 11360 1 22 . 1 1 19 19 VAL N N 15 120.458 0.300 . 1 . . . . 19 VAL N . 11360 1 23 . 1 1 20 20 GLN H H 1 7.864 0.030 . 1 . . . . 20 GLN H . 11360 1 24 . 1 1 20 20 GLN N N 15 126.848 0.300 . 1 . . . . 20 GLN N . 11360 1 25 . 1 1 21 21 CYS H H 1 8.966 0.030 . 1 . . . . 21 CYS H . 11360 1 26 . 1 1 21 21 CYS N N 15 129.603 0.300 . 1 . . . . 21 CYS N . 11360 1 27 . 1 1 22 22 SER H H 1 8.792 0.030 . 1 . . . . 22 SER H . 11360 1 28 . 1 1 22 22 SER N N 15 122.841 0.300 . 1 . . . . 22 SER N . 11360 1 29 . 1 1 23 23 PHE H H 1 8.959 0.030 . 1 . . . . 23 PHE H . 11360 1 30 . 1 1 23 23 PHE N N 15 127.567 0.300 . 1 . . . . 23 PHE N . 11360 1 31 . 1 1 25 25 ASN H H 1 8.305 0.030 . 1 . . . . 25 ASN H . 11360 1 32 . 1 1 25 25 ASN N N 15 113.002 0.300 . 1 . . . . 25 ASN N . 11360 1 33 . 1 1 26 26 CYS H H 1 7.989 0.030 . 1 . . . . 26 CYS H . 11360 1 34 . 1 1 26 26 CYS N N 15 123.502 0.300 . 1 . . . . 26 CYS N . 11360 1 35 . 1 1 27 27 GLY H H 1 7.271 0.030 . 1 . . . . 27 GLY H . 11360 1 36 . 1 1 27 27 GLY N N 15 104.289 0.300 . 1 . . . . 27 GLY N . 11360 1 37 . 1 1 28 28 LYS H H 1 8.784 0.030 . 1 . . . . 28 LYS H . 11360 1 38 . 1 1 28 28 LYS N N 15 123.359 0.300 . 1 . . . . 28 LYS N . 11360 1 39 . 1 1 29 29 TRP H H 1 9.537 0.030 . 1 . . . . 29 TRP H . 11360 1 40 . 1 1 29 29 TRP N N 15 121.994 0.300 . 1 . . . . 29 TRP N . 11360 1 41 . 1 1 30 30 ARG H H 1 9.328 0.030 . 1 . . . . 30 ARG H . 11360 1 42 . 1 1 30 30 ARG N N 15 122.256 0.300 . 1 . . . . 30 ARG N . 11360 1 43 . 1 1 31 31 ARG H H 1 8.276 0.030 . 1 . . . . 31 ARG H . 11360 1 44 . 1 1 31 31 ARG N N 15 125.272 0.300 . 1 . . . . 31 ARG N . 11360 1 45 . 1 1 32 32 LEU H H 1 8.602 0.030 . 1 . . . . 32 LEU H . 11360 1 46 . 1 1 32 32 LEU N N 15 127.671 0.300 . 1 . . . . 32 LEU N . 11360 1 47 . 1 1 33 33 CYS H H 1 8.370 0.030 . 1 . . . . 33 CYS H . 11360 1 48 . 1 1 33 33 CYS N N 15 121.470 0.300 . 1 . . . . 33 CYS N . 11360 1 49 . 1 1 34 34 GLY H H 1 8.390 0.030 . 1 . . . . 34 GLY H . 11360 1 50 . 1 1 34 34 GLY N N 15 110.023 0.300 . 1 . . . . 34 GLY N . 11360 1 51 . 1 1 35 35 ASN H H 1 7.531 0.030 . 1 . . . . 35 ASN H . 11360 1 52 . 1 1 35 35 ASN N N 15 111.919 0.300 . 1 . . . . 35 ASN N . 11360 1 53 . 1 1 36 36 ILE H H 1 7.507 0.030 . 1 . . . . 36 ILE H . 11360 1 54 . 1 1 36 36 ILE N N 15 120.695 0.300 . 1 . . . . 36 ILE N . 11360 1 55 . 1 1 37 37 ASP H H 1 8.228 0.030 . 1 . . . . 37 ASP H . 11360 1 56 . 1 1 37 37 ASP N N 15 126.088 0.300 . 1 . . . . 37 ASP N . 11360 1 57 . 1 1 39 39 SER H H 1 8.491 0.030 . 1 . . . . 39 SER H . 11360 1 58 . 1 1 39 39 SER N N 15 113.815 0.300 . 1 . . . . 39 SER N . 11360 1 59 . 1 1 40 40 VAL H H 1 7.479 0.030 . 1 . . . . 40 VAL H . 11360 1 60 . 1 1 40 40 VAL N N 15 115.552 0.300 . 1 . . . . 40 VAL N . 11360 1 61 . 1 1 41 41 LEU H H 1 7.342 0.030 . 1 . . . . 41 LEU H . 11360 1 62 . 1 1 41 41 LEU N N 15 124.369 0.300 . 1 . . . . 41 LEU N . 11360 1 63 . 1 1 43 43 ASP H H 1 8.622 0.030 . 1 . . . . 43 ASP H . 11360 1 64 . 1 1 43 43 ASP N N 15 120.268 0.300 . 1 . . . . 43 ASP N . 11360 1 65 . 1 1 44 44 ASN H H 1 8.180 0.030 . 1 . . . . 44 ASN H . 11360 1 66 . 1 1 44 44 ASN N N 15 116.319 0.300 . 1 . . . . 44 ASN N . 11360 1 67 . 1 1 45 45 TRP H H 1 7.931 0.030 . 1 . . . . 45 TRP H . 11360 1 68 . 1 1 45 45 TRP N N 15 121.468 0.300 . 1 . . . . 45 TRP N . 11360 1 69 . 1 1 46 46 SER H H 1 5.972 0.030 . 1 . . . . 46 SER H . 11360 1 70 . 1 1 46 46 SER N N 15 121.340 0.300 . 1 . . . . 46 SER N . 11360 1 71 . 1 1 47 47 CYS H H 1 8.572 0.030 . 1 . . . . 47 CYS H . 11360 1 72 . 1 1 47 47 CYS N N 15 119.600 0.300 . 1 . . . . 47 CYS N . 11360 1 73 . 1 1 48 48 ASP H H 1 8.027 0.030 . 1 . . . . 48 ASP H . 11360 1 74 . 1 1 48 48 ASP N N 15 111.415 0.300 . 1 . . . . 48 ASP N . 11360 1 75 . 1 1 49 49 GLN H H 1 7.795 0.030 . 1 . . . . 49 GLN H . 11360 1 76 . 1 1 49 49 GLN N N 15 117.430 0.300 . 1 . . . . 49 GLN N . 11360 1 77 . 1 1 50 50 ASN H H 1 8.004 0.030 . 1 . . . . 50 ASN H . 11360 1 78 . 1 1 50 50 ASN N N 15 121.546 0.300 . 1 . . . . 50 ASN N . 11360 1 79 . 1 1 51 51 THR H H 1 8.370 0.030 . 1 . . . . 51 THR H . 11360 1 80 . 1 1 51 51 THR N N 15 117.135 0.300 . 1 . . . . 51 THR N . 11360 1 81 . 1 1 52 52 ASP H H 1 7.388 0.030 . 1 . . . . 52 ASP H . 11360 1 82 . 1 1 52 52 ASP N N 15 121.822 0.300 . 1 . . . . 52 ASP N . 11360 1 83 . 1 1 53 53 VAL H H 1 7.921 0.030 . 1 . . . . 53 VAL H . 11360 1 84 . 1 1 53 53 VAL N N 15 121.494 0.300 . 1 . . . . 53 VAL N . 11360 1 85 . 1 1 54 54 GLN H H 1 8.094 0.030 . 1 . . . . 54 GLN H . 11360 1 86 . 1 1 54 54 GLN N N 15 116.910 0.300 . 1 . . . . 54 GLN N . 11360 1 87 . 1 1 55 55 TYR H H 1 7.317 0.030 . 1 . . . . 55 TYR H . 11360 1 88 . 1 1 55 55 TYR N N 15 113.910 0.300 . 1 . . . . 55 TYR N . 11360 1 89 . 1 1 56 56 ASN H H 1 7.128 0.030 . 1 . . . . 56 ASN H . 11360 1 90 . 1 1 56 56 ASN N N 15 118.676 0.300 . 1 . . . . 56 ASN N . 11360 1 91 . 1 1 57 57 ARG H H 1 6.890 0.030 . 1 . . . . 57 ARG H . 11360 1 92 . 1 1 57 57 ARG N N 15 112.800 0.300 . 1 . . . . 57 ARG N . 11360 1 93 . 1 1 58 58 CYS H H 1 8.483 0.030 . 1 . . . . 58 CYS H . 11360 1 94 . 1 1 58 58 CYS N N 15 122.609 0.300 . 1 . . . . 58 CYS N . 11360 1 95 . 1 1 59 59 ASP H H 1 7.738 0.030 . 1 . . . . 59 ASP H . 11360 1 96 . 1 1 59 59 ASP N N 15 110.888 0.300 . 1 . . . . 59 ASP N . 11360 1 97 . 1 1 60 60 ILE H H 1 7.309 0.030 . 1 . . . . 60 ILE H . 11360 1 98 . 1 1 60 60 ILE N N 15 124.132 0.300 . 1 . . . . 60 ILE N . 11360 1 99 . 1 1 62 62 GLU H H 1 8.779 0.030 . 1 . . . . 62 GLU H . 11360 1 100 . 1 1 62 62 GLU N N 15 121.792 0.300 . 1 . . . . 62 GLU N . 11360 1 101 . 1 1 63 63 GLU H H 1 9.137 0.030 . 1 . . . . 63 GLU H . 11360 1 102 . 1 1 63 63 GLU N N 15 127.242 0.300 . 1 . . . . 63 GLU N . 11360 1 103 . 1 1 64 64 THR H H 1 8.305 0.030 . 1 . . . . 64 THR H . 11360 1 104 . 1 1 64 64 THR N N 15 117.826 0.300 . 1 . . . . 64 THR N . 11360 1 105 . 1 1 65 65 TRP H H 1 8.294 0.030 . 1 . . . . 65 TRP H . 11360 1 106 . 1 1 65 65 TRP N N 15 125.598 0.300 . 1 . . . . 65 TRP N . 11360 1 107 . 1 1 66 66 THR H H 1 7.982 0.030 . 1 . . . . 66 THR H . 11360 1 108 . 1 1 66 66 THR N N 15 116.389 0.300 . 1 . . . . 66 THR N . 11360 1 109 . 1 1 67 67 GLY H H 1 7.187 0.030 . 1 . . . . 67 GLY H . 11360 1 110 . 1 1 67 67 GLY N N 15 109.690 0.300 . 1 . . . . 67 GLY N . 11360 1 111 . 1 1 68 68 LEU H H 1 7.837 0.030 . 1 . . . . 68 LEU H . 11360 1 112 . 1 1 68 68 LEU N N 15 121.182 0.300 . 1 . . . . 68 LEU N . 11360 1 113 . 1 1 69 69 GLU H H 1 7.899 0.030 . 1 . . . . 69 GLU H . 11360 1 114 . 1 1 69 69 GLU N N 15 126.058 0.300 . 1 . . . . 69 GLU N . 11360 1 stop_ save_