################################### # 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 27716 _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' . . . 27716 1 2 '3D HNCO' . . . 27716 1 3 '3D HCACO' . . . 27716 1 4 '3D HN(CO)CA' . . . 27716 1 5 '3D HN(CO)CACB' . . . 27716 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 4 4 GLY H H 1 8.687 0.000 . 1 . . . . . 4 Gly H . 27716 1 2 . 1 1 4 4 GLY N N 15 121.894 0.000 . 1 . . . . . 4 Gly N . 27716 1 3 . 1 1 5 5 ALA H H 1 8.345 0.000 . 1 . . . . . 5 Ala H . 27716 1 4 . 1 1 5 5 ALA N N 15 111.949 0.000 . 1 . . . . . 5 Ala N . 27716 1 5 . 1 1 6 6 SER H H 1 8.529 0.000 . 1 . . . . . 6 Ser H . 27716 1 6 . 1 1 6 6 SER C C 13 175.433 0.000 . 1 . . . . . 6 Ser C . 27716 1 7 . 1 1 6 6 SER CA C 13 59.031 0.000 . 1 . . . . . 6 Ser CA . 27716 1 8 . 1 1 6 6 SER CB C 13 63.268 0.000 . 1 . . . . . 6 Ser CB . 27716 1 9 . 1 1 6 6 SER N N 15 115.227 0.000 . 1 . . . . . 6 Ser N . 27716 1 10 . 1 1 7 7 LEU H H 1 8.308 0.000 . 1 . . . . . 7 Leu H . 27716 1 11 . 1 1 7 7 LEU C C 13 178.346 0.000 . 1 . . . . . 7 Leu C . 27716 1 12 . 1 1 7 7 LEU CA C 13 56.646 0.000 . 1 . . . . . 7 Leu CA . 27716 1 13 . 1 1 7 7 LEU CB C 13 41.762 0.000 . 1 . . . . . 7 Leu CB . 27716 1 14 . 1 1 7 7 LEU N N 15 112.683 0.000 . 1 . . . . . 7 Leu N . 27716 1 15 . 1 1 8 8 LEU H H 1 8.052 0.000 . 1 . . . . . 8 Leu H . 27716 1 16 . 1 1 8 8 LEU C C 13 178.486 0.000 . 1 . . . . . 8 Leu C . 27716 1 17 . 1 1 8 8 LEU CA C 13 56.676 0.000 . 1 . . . . . 8 Leu CA . 27716 1 18 . 1 1 8 8 LEU CB C 13 41.782 0.000 . 1 . . . . . 8 Leu CB . 27716 1 19 . 1 1 8 8 LEU N N 15 120.920 0.000 . 1 . . . . . 8 Leu N . 27716 1 20 . 1 1 9 9 LEU H H 1 7.944 0.000 . 1 . . . . . 9 Leu H . 27716 1 21 . 1 1 9 9 LEU C C 13 178.690 0.000 . 1 . . . . . 9 Leu C . 27716 1 22 . 1 1 9 9 LEU CA C 13 56.700 0.000 . 1 . . . . . 9 Leu CA . 27716 1 23 . 1 1 9 9 LEU CB C 13 41.758 0.000 . 1 . . . . . 9 Leu CB . 27716 1 24 . 1 1 9 9 LEU N N 15 121.174 0.000 . 1 . . . . . 9 Leu N . 27716 1 25 . 1 1 10 10 LEU H H 1 8.039 0.000 . 1 . . . . . 10 Leu H . 27716 1 26 . 1 1 10 10 LEU C C 13 178.983 0.000 . 1 . . . . . 10 Leu C . 27716 1 27 . 1 1 10 10 LEU CA C 13 56.938 0.000 . 1 . . . . . 10 Leu CA . 27716 1 28 . 1 1 10 10 LEU CB C 13 41.795 0.000 . 1 . . . . . 10 Leu CB . 27716 1 29 . 1 1 10 10 LEU N N 15 121.096 0.000 . 1 . . . . . 10 Leu N . 27716 1 30 . 1 1 11 11 GLN H H 1 8.301 0.000 . 1 . . . . . 11 Gln H . 27716 1 31 . 1 1 11 11 GLN C C 13 177.945 0.000 . 1 . . . . . 11 Gln C . 27716 1 32 . 1 1 11 11 GLN CA C 13 57.849 0.000 . 1 . . . . . 11 Gln CA . 27716 1 33 . 1 1 11 11 GLN CB C 13 28.700 0.000 . 1 . . . . . 11 Gln CB . 27716 1 34 . 1 1 11 11 GLN N N 15 119.563 0.000 . 1 . . . . . 11 Gln N . 27716 1 35 . 1 1 12 12 GLN H H 1 8.343 0.000 . 1 . . . . . 12 Gln H . 27716 1 36 . 1 1 12 12 GLN C C 13 177.891 0.000 . 1 . . . . . 12 Gln C . 27716 1 37 . 1 1 12 12 GLN CA C 13 57.749 0.000 . 1 . . . . . 12 Gln CA . 27716 1 38 . 1 1 12 12 GLN CB C 13 28.614 0.000 . 1 . . . . . 12 Gln CB . 27716 1 39 . 1 1 12 12 GLN N N 15 120.411 0.000 . 1 . . . . . 12 Gln N . 27716 1 40 . 1 1 13 13 GLN H H 1 8.435 0.000 . 1 . . . . . 13 Gln H . 27716 1 41 . 1 1 13 13 GLN C C 13 178.028 0.000 . 1 . . . . . 13 Gln C . 27716 1 42 . 1 1 13 13 GLN CA C 13 57.948 0.000 . 1 . . . . . 13 Gln CA . 27716 1 43 . 1 1 13 13 GLN N N 15 120.418 0.000 . 1 . . . . . 13 Gln N . 27716 1 44 . 1 1 14 14 GLN H H 1 8.401 0.000 . 1 . . . . . 14 Gln H . 27716 1 45 . 1 1 14 14 GLN C C 13 177.689 0.000 . 1 . . . . . 14 Gln C . 27716 1 46 . 1 1 14 14 GLN CA C 13 57.748 0.000 . 1 . . . . . 14 Gln CA . 27716 1 47 . 1 1 14 14 GLN N N 15 120.349 0.000 . 1 . . . . . 14 Gln N . 27716 1 48 . 1 1 15 15 GLN H H 1 8.327 0.000 . 1 . . . . . 15 Gln H . 27716 1 49 . 1 1 15 15 GLN C C 13 177.504 0.000 . 1 . . . . . 15 Gln C . 27716 1 50 . 1 1 15 15 GLN CA C 13 57.628 0.000 . 1 . . . . . 15 Gln CA . 27716 1 51 . 1 1 15 15 GLN N N 15 120.399 0.000 . 1 . . . . . 15 Gln N . 27716 1 52 . 1 1 16 16 GLN H H 1 8.332 0.000 . 1 . . . . . 16 Gln H . 27716 1 53 . 1 1 16 16 GLN C C 13 177.472 0.000 . 1 . . . . . 16 Gln C . 27716 1 54 . 1 1 16 16 GLN CA C 13 57.520 0.000 . 1 . . . . . 16 Gln CA . 27716 1 55 . 1 1 16 16 GLN N N 15 120.409 0.000 . 1 . . . . . 16 Gln N . 27716 1 56 . 1 1 17 17 GLN H H 1 8.336 0.000 . 1 . . . . . 17 Gln H . 27716 1 57 . 1 1 17 17 GLN C C 13 177.373 0.000 . 1 . . . . . 17 Gln C . 27716 1 58 . 1 1 17 17 GLN CA C 13 57.348 0.000 . 1 . . . . . 17 Gln CA . 27716 1 59 . 1 1 17 17 GLN N N 15 120.412 0.000 . 1 . . . . . 17 Gln N . 27716 1 60 . 1 1 18 18 GLN H H 1 8.349 0.000 . 1 . . . . . 18 Gln H . 27716 1 61 . 1 1 18 18 GLN C C 13 177.295 0.000 . 1 . . . . . 18 Gln C . 27716 1 62 . 1 1 18 18 GLN CA C 13 57.240 0.000 . 1 . . . . . 18 Gln CA . 27716 1 63 . 1 1 18 18 GLN N N 15 120.462 0.000 . 1 . . . . . 18 Gln N . 27716 1 64 . 1 1 19 19 GLN H H 1 8.363 0.000 . 1 . . . . . 19 Gln H . 27716 1 65 . 1 1 19 19 GLN C C 13 177.190 0.000 . 1 . . . . . 19 Gln C . 27716 1 66 . 1 1 19 19 GLN CA C 13 57.148 0.000 . 1 . . . . . 19 Gln CA . 27716 1 67 . 1 1 19 19 GLN N N 15 120.509 0.000 . 1 . . . . . 19 Gln N . 27716 1 68 . 1 1 20 20 GLN H H 1 8.371 0.000 . 1 . . . . . 20 Gln H . 27716 1 69 . 1 1 20 20 GLN C C 13 177.084 0.000 . 1 . . . . . 20 Gln C . 27716 1 70 . 1 1 20 20 GLN CA C 13 57.040 0.000 . 1 . . . . . 20 Gln CA . 27716 1 71 . 1 1 20 20 GLN N N 15 120.554 0.000 . 1 . . . . . 20 Gln N . 27716 1 72 . 1 1 21 21 GLN H H 1 8.381 0.000 . 1 . . . . . 21 Gln H . 27716 1 73 . 1 1 21 21 GLN C C 13 176.951 0.000 . 1 . . . . . 21 Gln C . 27716 1 74 . 1 1 21 21 GLN CA C 13 56.858 0.000 . 1 . . . . . 21 Gln CA . 27716 1 75 . 1 1 21 21 GLN N N 15 120.602 0.000 . 1 . . . . . 21 Gln N . 27716 1 76 . 1 1 22 22 GLN H H 1 8.394 0.000 . 1 . . . . . 22 Gln H . 27716 1 77 . 1 1 22 22 GLN C C 13 176.840 0.000 . 1 . . . . . 22 Gln C . 27716 1 78 . 1 1 22 22 GLN CA C 13 56.704 0.000 . 1 . . . . . 22 Gln CA . 27716 1 79 . 1 1 22 22 GLN N N 15 120.675 0.000 . 1 . . . . . 22 Gln N . 27716 1 80 . 1 1 23 23 GLN H H 1 8.407 0.000 . 1 . . . . . 23 Gln H . 27716 1 81 . 1 1 23 23 GLN C C 13 176.648 0.000 . 1 . . . . . 23 Gln C . 27716 1 82 . 1 1 23 23 GLN CA C 13 56.457 0.000 . 1 . . . . . 23 Gln CA . 27716 1 83 . 1 1 23 23 GLN CB C 13 29.118 0.000 . 1 . . . . . 23 Gln CB . 27716 1 84 . 1 1 23 23 GLN N N 15 120.747 0.000 . 1 . . . . . 23 Gln N . 27716 1 85 . 1 1 24 24 GLN H H 1 8.425 0.000 . 1 . . . . . 24 Gln H . 27716 1 86 . 1 1 24 24 GLN C C 13 176.357 0.000 . 1 . . . . . 24 Gln C . 27716 1 87 . 1 1 24 24 GLN CA C 13 56.219 0.000 . 1 . . . . . 24 Gln CA . 27716 1 88 . 1 1 24 24 GLN CB C 13 29.159 0.000 . 1 . . . . . 24 Gln CB . 27716 1 89 . 1 1 24 24 GLN N N 15 120.910 0.000 . 1 . . . . . 24 Gln N . 27716 1 90 . 1 1 25 25 GLN H H 1 8.438 0.000 . 1 . . . . . 25 Gln H . 27716 1 91 . 1 1 25 25 GLN C C 13 176.070 0.000 . 1 . . . . . 25 Gln C . 27716 1 92 . 1 1 25 25 GLN CA C 13 55.993 0.000 . 1 . . . . . 25 Gln CA . 27716 1 93 . 1 1 25 25 GLN CB C 13 29.359 0.000 . 1 . . . . . 25 Gln CB . 27716 1 94 . 1 1 25 25 GLN N N 15 121.126 0.000 . 1 . . . . . 25 Gln N . 27716 1 95 . 1 1 26 26 GLN H H 1 8.469 0.000 . 1 . . . . . 26 Gln H . 27716 1 96 . 1 1 26 26 GLN C C 13 175.822 0.000 . 1 . . . . . 26 Gln C . 27716 1 97 . 1 1 26 26 GLN CA C 13 55.856 0.000 . 1 . . . . . 26 Gln CA . 27716 1 98 . 1 1 26 26 GLN CB C 13 29.411 0.000 . 1 . . . . . 26 Gln CB . 27716 1 99 . 1 1 26 26 GLN N N 15 121.825 0.000 . 1 . . . . . 26 Gln N . 27716 1 100 . 1 1 27 27 LYS H H 1 8.483 0.000 . 1 . . . . . 27 Lys H . 27716 1 101 . 1 1 27 27 LYS N N 15 121.825 0.000 . 1 . . . . . 27 Lys N . 27716 1 102 . 1 1 28 28 LYS H H 1 8.193 0.000 . 1 . . . . . 28 Lys H . 27716 1 103 . 1 1 28 28 LYS N N 15 117.096 0.000 . 1 . . . . . 28 Lys N . 27716 1 stop_ save_