################################### # 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 11358 _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 11358 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11358 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 . . 11358 1 2 $NMRPipe . . 11358 1 3 $NMRView . . 11358 1 4 $Kujira . . 11358 1 5 $CYANA . . 11358 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 8.361 0.030 . 1 . . . . 7 GLY H . 11358 1 2 . 1 1 7 7 GLY N N 15 110.568 0.300 . 1 . . . . 7 GLY N . 11358 1 3 . 1 1 8 8 GLU H H 1 8.200 0.030 . 1 . . . . 8 GLU H . 11358 1 4 . 1 1 8 8 GLU N N 15 120.685 0.300 . 1 . . . . 8 GLU N . 11358 1 5 . 1 1 9 9 ILE H H 1 8.211 0.030 . 1 . . . . 9 ILE H . 11358 1 6 . 1 1 9 9 ILE N N 15 121.788 0.300 . 1 . . . . 9 ILE N . 11358 1 7 . 1 1 10 10 SER H H 1 8.338 0.030 . 1 . . . . 10 SER H . 11358 1 8 . 1 1 10 10 SER N N 15 119.701 0.300 . 1 . . . . 10 SER N . 11358 1 9 . 1 1 11 11 GLY H H 1 8.307 0.030 . 1 . . . . 11 GLY H . 11358 1 10 . 1 1 11 11 GLY N N 15 110.754 0.300 . 1 . . . . 11 GLY N . 11358 1 11 . 1 1 12 12 PHE H H 1 8.123 0.030 . 1 . . . . 12 PHE H . 11358 1 12 . 1 1 12 12 PHE N N 15 119.884 0.300 . 1 . . . . 12 PHE N . 11358 1 13 . 1 1 13 13 GLY H H 1 8.368 0.030 . 1 . . . . 13 GLY H . 11358 1 14 . 1 1 13 13 GLY N N 15 110.316 0.300 . 1 . . . . 13 GLY N . 11358 1 15 . 1 1 14 14 GLN H H 1 8.188 0.030 . 1 . . . . 14 GLN H . 11358 1 16 . 1 1 14 14 GLN N N 15 119.396 0.300 . 1 . . . . 14 GLN N . 11358 1 17 . 1 1 17 17 VAL H H 1 8.374 0.030 . 1 . . . . 17 VAL H . 11358 1 18 . 1 1 17 17 VAL N N 15 122.650 0.300 . 1 . . . . 17 VAL N . 11358 1 19 . 1 1 18 18 TRP H H 1 9.491 0.030 . 1 . . . . 18 TRP H . 11358 1 20 . 1 1 18 18 TRP N N 15 130.419 0.300 . 1 . . . . 18 TRP N . 11358 1 21 . 1 1 19 19 VAL H H 1 9.391 0.030 . 1 . . . . 19 VAL H . 11358 1 22 . 1 1 19 19 VAL N N 15 120.558 0.300 . 1 . . . . 19 VAL N . 11358 1 23 . 1 1 20 20 GLN H H 1 7.841 0.030 . 1 . . . . 20 GLN H . 11358 1 24 . 1 1 20 20 GLN N N 15 127.344 0.300 . 1 . . . . 20 GLN N . 11358 1 25 . 1 1 21 21 CYS H H 1 8.949 0.030 . 1 . . . . 21 CYS H . 11358 1 26 . 1 1 21 21 CYS N N 15 129.741 0.300 . 1 . . . . 21 CYS N . 11358 1 27 . 1 1 22 22 SER H H 1 8.817 0.030 . 1 . . . . 22 SER H . 11358 1 28 . 1 1 22 22 SER N N 15 122.917 0.300 . 1 . . . . 22 SER N . 11358 1 29 . 1 1 23 23 PHE H H 1 8.944 0.030 . 1 . . . . 23 PHE H . 11358 1 30 . 1 1 23 23 PHE N N 15 127.478 0.300 . 1 . . . . 23 PHE N . 11358 1 31 . 1 1 25 25 ASN H H 1 8.308 0.030 . 1 . . . . 25 ASN H . 11358 1 32 . 1 1 25 25 ASN N N 15 112.974 0.300 . 1 . . . . 25 ASN N . 11358 1 33 . 1 1 26 26 CYS H H 1 7.981 0.030 . 1 . . . . 26 CYS H . 11358 1 34 . 1 1 26 26 CYS N N 15 123.496 0.300 . 1 . . . . 26 CYS N . 11358 1 35 . 1 1 27 27 GLY H H 1 7.262 0.030 . 1 . . . . 27 GLY H . 11358 1 36 . 1 1 27 27 GLY N N 15 104.231 0.300 . 1 . . . . 27 GLY N . 11358 1 37 . 1 1 28 28 LYS H H 1 8.765 0.030 . 1 . . . . 28 LYS H . 11358 1 38 . 1 1 28 28 LYS N N 15 123.356 0.300 . 1 . . . . 28 LYS N . 11358 1 39 . 1 1 29 29 TRP H H 1 9.430 0.030 . 1 . . . . 29 TRP H . 11358 1 40 . 1 1 29 29 TRP N N 15 121.800 0.300 . 1 . . . . 29 TRP N . 11358 1 41 . 1 1 30 30 ARG H H 1 9.940 0.030 . 1 . . . . 30 ARG H . 11358 1 42 . 1 1 30 30 ARG N N 15 122.335 0.300 . 1 . . . . 30 ARG N . 11358 1 43 . 1 1 31 31 ARG H H 1 8.345 0.030 . 1 . . . . 31 ARG H . 11358 1 44 . 1 1 31 31 ARG N N 15 126.073 0.300 . 1 . . . . 31 ARG N . 11358 1 45 . 1 1 32 32 LEU H H 1 8.586 0.030 . 1 . . . . 32 LEU H . 11358 1 46 . 1 1 32 32 LEU N N 15 127.627 0.300 . 1 . . . . 32 LEU N . 11358 1 47 . 1 1 33 33 CYS H H 1 8.373 0.030 . 1 . . . . 33 CYS H . 11358 1 48 . 1 1 33 33 CYS N N 15 122.071 0.300 . 1 . . . . 33 CYS N . 11358 1 49 . 1 1 34 34 GLY H H 1 8.418 0.030 . 1 . . . . 34 GLY H . 11358 1 50 . 1 1 34 34 GLY N N 15 110.003 0.300 . 1 . . . . 34 GLY N . 11358 1 51 . 1 1 36 36 ILE H H 1 7.447 0.030 . 1 . . . . 36 ILE H . 11358 1 52 . 1 1 36 36 ILE N N 15 120.675 0.300 . 1 . . . . 36 ILE N . 11358 1 53 . 1 1 37 37 ASP H H 1 8.255 0.030 . 1 . . . . 37 ASP H . 11358 1 54 . 1 1 37 37 ASP N N 15 126.450 0.300 . 1 . . . . 37 ASP N . 11358 1 55 . 1 1 39 39 SER H H 1 8.496 0.030 . 1 . . . . 39 SER H . 11358 1 56 . 1 1 39 39 SER N N 15 113.783 0.300 . 1 . . . . 39 SER N . 11358 1 57 . 1 1 40 40 VAL H H 1 7.475 0.030 . 1 . . . . 40 VAL H . 11358 1 58 . 1 1 40 40 VAL N N 15 114.936 0.300 . 1 . . . . 40 VAL N . 11358 1 59 . 1 1 41 41 LEU H H 1 7.263 0.030 . 1 . . . . 41 LEU H . 11358 1 60 . 1 1 41 41 LEU N N 15 123.834 0.300 . 1 . . . . 41 LEU N . 11358 1 61 . 1 1 43 43 ASP H H 1 8.703 0.030 . 1 . . . . 43 ASP H . 11358 1 62 . 1 1 43 43 ASP N N 15 120.362 0.300 . 1 . . . . 43 ASP N . 11358 1 63 . 1 1 44 44 ASN H H 1 8.152 0.030 . 1 . . . . 44 ASN H . 11358 1 64 . 1 1 44 44 ASN N N 15 116.145 0.300 . 1 . . . . 44 ASN N . 11358 1 65 . 1 1 45 45 TRP H H 1 7.904 0.030 . 1 . . . . 45 TRP H . 11358 1 66 . 1 1 45 45 TRP N N 15 121.391 0.300 . 1 . . . . 45 TRP N . 11358 1 67 . 1 1 46 46 SER H H 1 5.990 0.030 . 1 . . . . 46 SER H . 11358 1 68 . 1 1 46 46 SER N N 15 121.435 0.300 . 1 . . . . 46 SER N . 11358 1 69 . 1 1 47 47 CYS H H 1 8.595 0.030 . 1 . . . . 47 CYS H . 11358 1 70 . 1 1 47 47 CYS N N 15 119.635 0.300 . 1 . . . . 47 CYS N . 11358 1 71 . 1 1 48 48 ASP H H 1 8.034 0.030 . 1 . . . . 48 ASP H . 11358 1 72 . 1 1 48 48 ASP N N 15 111.409 0.300 . 1 . . . . 48 ASP N . 11358 1 73 . 1 1 49 49 GLN H H 1 7.797 0.030 . 1 . . . . 49 GLN H . 11358 1 74 . 1 1 49 49 GLN N N 15 117.416 0.300 . 1 . . . . 49 GLN N . 11358 1 75 . 1 1 50 50 ASN H H 1 8.023 0.030 . 1 . . . . 50 ASN H . 11358 1 76 . 1 1 50 50 ASN N N 15 121.590 0.300 . 1 . . . . 50 ASN N . 11358 1 77 . 1 1 51 51 THR H H 1 8.408 0.030 . 1 . . . . 51 THR H . 11358 1 78 . 1 1 51 51 THR N N 15 117.267 0.300 . 1 . . . . 51 THR N . 11358 1 79 . 1 1 52 52 ASP H H 1 7.381 0.030 . 1 . . . . 52 ASP H . 11358 1 80 . 1 1 52 52 ASP N N 15 121.817 0.300 . 1 . . . . 52 ASP N . 11358 1 81 . 1 1 53 53 VAL H H 1 7.945 0.030 . 1 . . . . 53 VAL H . 11358 1 82 . 1 1 53 53 VAL N N 15 121.451 0.300 . 1 . . . . 53 VAL N . 11358 1 83 . 1 1 54 54 GLN H H 1 8.071 0.030 . 1 . . . . 54 GLN H . 11358 1 84 . 1 1 54 54 GLN N N 15 116.862 0.300 . 1 . . . . 54 GLN N . 11358 1 85 . 1 1 55 55 TYR H H 1 7.312 0.030 . 1 . . . . 55 TYR H . 11358 1 86 . 1 1 55 55 TYR N N 15 113.967 0.300 . 1 . . . . 55 TYR N . 11358 1 87 . 1 1 56 56 ASN H H 1 7.126 0.030 . 1 . . . . 56 ASN H . 11358 1 88 . 1 1 56 56 ASN N N 15 118.668 0.300 . 1 . . . . 56 ASN N . 11358 1 89 . 1 1 57 57 ARG H H 1 6.891 0.030 . 1 . . . . 57 ARG H . 11358 1 90 . 1 1 57 57 ARG N N 15 112.786 0.300 . 1 . . . . 57 ARG N . 11358 1 91 . 1 1 58 58 CYS H H 1 8.495 0.030 . 1 . . . . 58 CYS H . 11358 1 92 . 1 1 58 58 CYS N N 15 122.651 0.300 . 1 . . . . 58 CYS N . 11358 1 93 . 1 1 59 59 ASP H H 1 7.743 0.030 . 1 . . . . 59 ASP H . 11358 1 94 . 1 1 59 59 ASP N N 15 110.884 0.300 . 1 . . . . 59 ASP N . 11358 1 95 . 1 1 60 60 ILE H H 1 7.308 0.030 . 1 . . . . 60 ILE H . 11358 1 96 . 1 1 60 60 ILE N N 15 124.120 0.300 . 1 . . . . 60 ILE N . 11358 1 97 . 1 1 62 62 GLU H H 1 8.776 0.030 . 1 . . . . 62 GLU H . 11358 1 98 . 1 1 62 62 GLU N N 15 121.873 0.300 . 1 . . . . 62 GLU N . 11358 1 99 . 1 1 63 63 GLU H H 1 9.187 0.030 . 1 . . . . 63 GLU H . 11358 1 100 . 1 1 63 63 GLU N N 15 127.694 0.300 . 1 . . . . 63 GLU N . 11358 1 101 . 1 1 64 64 THR H H 1 8.353 0.030 . 1 . . . . 64 THR H . 11358 1 102 . 1 1 64 64 THR N N 15 118.246 0.300 . 1 . . . . 64 THR N . 11358 1 103 . 1 1 65 65 TRP H H 1 8.330 0.030 . 1 . . . . 65 TRP H . 11358 1 104 . 1 1 65 65 TRP N N 15 125.502 0.300 . 1 . . . . 65 TRP N . 11358 1 105 . 1 1 66 66 THR H H 1 8.049 0.030 . 1 . . . . 66 THR H . 11358 1 106 . 1 1 66 66 THR N N 15 116.570 0.300 . 1 . . . . 66 THR N . 11358 1 107 . 1 1 67 67 GLY H H 1 7.371 0.030 . 1 . . . . 67 GLY H . 11358 1 108 . 1 1 67 67 GLY N N 15 110.029 0.300 . 1 . . . . 67 GLY N . 11358 1 109 . 1 1 68 68 LEU H H 1 7.799 0.030 . 1 . . . . 68 LEU H . 11358 1 110 . 1 1 68 68 LEU N N 15 121.228 0.300 . 1 . . . . 68 LEU N . 11358 1 111 . 1 1 69 69 GLU H H 1 7.913 0.030 . 1 . . . . 69 GLU H . 11358 1 112 . 1 1 69 69 GLU N N 15 126.141 0.300 . 1 . . . . 69 GLU N . 11358 1 stop_ save_