################################### # 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 27715 _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' . . . 27715 1 2 '3D HNCO' . . . 27715 1 3 '3D HCACO' . . . 27715 1 4 '3D HN(CO)CA' . . . 27715 1 5 '3D HN(CO)CACB' . . . 27715 1 6 '3D C(CO)NH' . . . 27715 1 7 '3D H(CCO)NH' . . . 27715 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 8.679 0.000 . 1 . . . . . 4 Gly H . 27715 1 2 . 1 1 4 4 GLY N N 15 121.848 0.000 . 1 . . . . . 4 Gly N . 27715 1 3 . 1 1 5 5 ALA H H 1 8.345 0.000 . 1 . . . . . 5 Ala H . 27715 1 4 . 1 1 5 5 ALA N N 15 111.956 0.000 . 1 . . . . . 5 Ala N . 27715 1 5 . 1 1 6 6 SER H H 1 8.524 0.000 . 1 . . . . . 6 Ser H . 27715 1 6 . 1 1 6 6 SER C C 13 175.395 0.000 . 1 . . . . . 6 Ser C . 27715 1 7 . 1 1 6 6 SER CA C 13 58.993 0.000 . 1 . . . . . 6 Ser CA . 27715 1 8 . 1 1 6 6 SER CB C 13 63.290 0.000 . 1 . . . . . 6 Ser CB . 27715 1 9 . 1 1 6 6 SER N N 15 115.258 0.000 . 1 . . . . . 6 Ser N . 27715 1 10 . 1 1 7 7 LEU H H 1 8.323 0.002 . 1 . . . . . 7 Leu H . 27715 1 11 . 1 1 7 7 LEU C C 13 178.239 0.000 . 1 . . . . . 7 Leu C . 27715 1 12 . 1 1 7 7 LEU CA C 13 56.525 0.000 . 1 . . . . . 7 Leu CA . 27715 1 13 . 1 1 7 7 LEU CB C 13 41.798 0.000 . 1 . . . . . 7 Leu CB . 27715 1 14 . 1 1 7 7 LEU N N 15 112.672 0.020 . 1 . . . . . 7 Leu N . 27715 1 15 . 1 1 8 8 LEU H H 1 8.067 0.002 . 1 . . . . . 8 Leu H . 27715 1 16 . 1 1 8 8 LEU C C 13 178.334 0.000 . 1 . . . . . 8 Leu C . 27715 1 17 . 1 1 8 8 LEU CA C 13 56.523 0.000 . 1 . . . . . 8 Leu CA . 27715 1 18 . 1 1 8 8 LEU CB C 13 41.872 0.000 . 1 . . . . . 8 Leu CB . 27715 1 19 . 1 1 8 8 LEU N N 15 121.076 0.001 . 1 . . . . . 8 Leu N . 27715 1 20 . 1 1 9 9 LEU H H 1 7.969 0.001 . 1 . . . . . 9 Leu H . 27715 1 21 . 1 1 9 9 LEU C C 13 178.566 0.000 . 1 . . . . . 9 Leu C . 27715 1 22 . 1 1 9 9 LEU CA C 13 56.529 0.000 . 1 . . . . . 9 Leu CA . 27715 1 23 . 1 1 9 9 LEU CB C 13 41.779 0.000 . 1 . . . . . 9 Leu CB . 27715 1 24 . 1 1 9 9 LEU N N 15 121.358 0.012 . 1 . . . . . 9 Leu N . 27715 1 25 . 1 1 10 10 LEU H H 1 8.056 0.004 . 1 . . . . . 10 Leu H . 27715 1 26 . 1 1 10 10 LEU C C 13 178.819 0.000 . 1 . . . . . 10 Leu C . 27715 1 27 . 1 1 10 10 LEU CA C 13 56.746 0.000 . 1 . . . . . 10 Leu CA . 27715 1 28 . 1 1 10 10 LEU CB C 13 41.762 0.000 . 1 . . . . . 10 Leu CB . 27715 1 29 . 1 1 10 10 LEU N N 15 121.253 0.001 . 1 . . . . . 10 Leu N . 27715 1 30 . 1 1 11 11 GLN H H 1 8.311 0.001 . 1 . . . . . 11 Gln H . 27715 1 31 . 1 1 11 11 GLN HB2 H 1 2.129 0.000 . 1 . . . . . 11 Gln HB2 . 27715 1 32 . 1 1 11 11 GLN HG2 H 1 2.394 0.000 . 2 . . . . . 11 Gln HG2 . 27715 1 33 . 1 1 11 11 GLN HG3 H 1 2.484 0.000 . 2 . . . . . 11 Gln HG3 . 27715 1 34 . 1 1 11 11 GLN HE21 H 1 7.616 0.001 . 1 . . . . . 11 Gln HE21 . 27715 1 35 . 1 1 11 11 GLN HE22 H 1 6.900 0.000 . 1 . . . . . 11 Gln HE22 . 27715 1 36 . 1 1 11 11 GLN C C 13 177.755 0.000 . 1 . . . . . 11 Gln C . 27715 1 37 . 1 1 11 11 GLN CA C 13 57.487 0.000 . 1 . . . . . 11 Gln CA . 27715 1 38 . 1 1 11 11 GLN CB C 13 28.725 0.000 . 1 . . . . . 11 Gln CB . 27715 1 39 . 1 1 11 11 GLN N N 15 119.681 0.011 . 1 . . . . . 11 Gln N . 27715 1 40 . 1 1 12 12 GLN H H 1 8.353 0.002 . 1 . . . . . 12 Gln H . 27715 1 41 . 1 1 12 12 GLN HE21 H 1 7.614 0.000 . 1 . . . . . 12 Gln HE21 . 27715 1 42 . 1 1 12 12 GLN HE22 H 1 6.898 0.000 . 1 . . . . . 12 Gln HE22 . 27715 1 43 . 1 1 12 12 GLN C C 13 177.687 0.000 . 1 . . . . . 12 Gln C . 27715 1 44 . 1 1 12 12 GLN CA C 13 57.607 0.000 . 1 . . . . . 12 Gln CA . 27715 1 45 . 1 1 12 12 GLN CB C 13 28.770 0.000 . 1 . . . . . 12 Gln CB . 27715 1 46 . 1 1 12 12 GLN N N 15 120.441 0.004 . 1 . . . . . 12 Gln N . 27715 1 47 . 1 1 13 13 GLN H H 1 8.434 0.001 . 1 . . . . . 13 Gln H . 27715 1 48 . 1 1 13 13 GLN HB2 H 1 2.142 0.000 . 1 . . . . . 13 Gln HB2 . 27715 1 49 . 1 1 13 13 GLN HG2 H 1 2.393 0.000 . 2 . . . . . 13 Gln HG2 . 27715 1 50 . 1 1 13 13 GLN HG3 H 1 2.502 0.000 . 2 . . . . . 13 Gln HG3 . 27715 1 51 . 1 1 13 13 GLN HE21 H 1 7.618 0.003 . 1 . . . . . 13 Gln HE21 . 27715 1 52 . 1 1 13 13 GLN HE22 H 1 6.906 0.000 . 1 . . . . . 13 Gln HE22 . 27715 1 53 . 1 1 13 13 GLN C C 13 177.622 0.000 . 1 . . . . . 13 Gln C . 27715 1 54 . 1 1 13 13 GLN CA C 13 57.504 0.000 . 1 . . . . . 13 Gln CA . 27715 1 55 . 1 1 13 13 GLN CB C 13 28.746 0.000 . 1 . . . . . 13 Gln CB . 27715 1 56 . 1 1 13 13 GLN N N 15 120.451 0.007 . 1 . . . . . 13 Gln N . 27715 1 57 . 1 1 13 13 GLN NE2 N 15 112.141 0.000 . 1 . . . . . 13 Gln NE2 . 27715 1 58 . 1 1 14 14 GLN H H 1 8.402 0.000 . 1 . . . . . 14 Gln H . 27715 1 59 . 1 1 14 14 GLN HB2 H 1 2.133 0.000 . 1 . . . . . 14 Gln HB2 . 27715 1 60 . 1 1 14 14 GLN HG2 H 1 2.410 0.000 . 2 . . . . . 14 Gln HG2 . 27715 1 61 . 1 1 14 14 GLN HG3 H 1 2.484 0.000 . 2 . . . . . 14 Gln HG3 . 27715 1 62 . 1 1 14 14 GLN HE21 H 1 7.621 0.002 . 1 . . . . . 14 Gln HE21 . 27715 1 63 . 1 1 14 14 GLN HE22 H 1 6.934 0.000 . 1 . . . . . 14 Gln HE22 . 27715 1 64 . 1 1 14 14 GLN C C 13 177.388 0.000 . 1 . . . . . 14 Gln C . 27715 1 65 . 1 1 14 14 GLN CA C 13 57.314 0.000 . 1 . . . . . 14 Gln CA . 27715 1 66 . 1 1 14 14 GLN CB C 13 28.739 0.000 . 1 . . . . . 14 Gln CB . 27715 1 67 . 1 1 14 14 GLN N N 15 120.402 0.000 . 1 . . . . . 14 Gln N . 27715 1 68 . 1 1 15 15 GLN H H 1 8.346 0.000 . 1 . . . . . 15 Gln H . 27715 1 69 . 1 1 15 15 GLN HB2 H 1 2.112 0.000 . 1 . . . . . 15 Gln HB2 . 27715 1 70 . 1 1 15 15 GLN HG2 H 1 2.431 0.000 . 1 . . . . . 15 Gln HG2 . 27715 1 71 . 1 1 15 15 GLN HE21 H 1 7.622 0.001 . 1 . . . . . 15 Gln HE21 . 27715 1 72 . 1 1 15 15 GLN HE22 H 1 6.945 0.000 . 1 . . . . . 15 Gln HE22 . 27715 1 73 . 1 1 15 15 GLN C C 13 177.202 0.000 . 1 . . . . . 15 Gln C . 27715 1 74 . 1 1 15 15 GLN CA C 13 57.232 0.000 . 1 . . . . . 15 Gln CA . 27715 1 75 . 1 1 15 15 GLN CB C 13 28.744 0.000 . 1 . . . . . 15 Gln CB . 27715 1 76 . 1 1 15 15 GLN N N 15 120.475 0.007 . 1 . . . . . 15 Gln N . 27715 1 77 . 1 1 16 16 GLN H H 1 8.347 0.001 . 1 . . . . . 16 Gln H . 27715 1 78 . 1 1 16 16 GLN HB2 H 1 2.105 0.000 . 1 . . . . . 16 Gln HB2 . 27715 1 79 . 1 1 16 16 GLN HG2 H 1 2.429 0.000 . 1 . . . . . 16 Gln HG2 . 27715 1 80 . 1 1 16 16 GLN HE21 H 1 7.624 0.001 . 1 . . . . . 16 Gln HE21 . 27715 1 81 . 1 1 16 16 GLN HE22 H 1 6.949 0.000 . 1 . . . . . 16 Gln HE22 . 27715 1 82 . 1 1 16 16 GLN C C 13 177.087 0.000 . 1 . . . . . 16 Gln C . 27715 1 83 . 1 1 16 16 GLN CA C 13 57.080 0.000 . 1 . . . . . 16 Gln CA . 27715 1 84 . 1 1 16 16 GLN CB C 13 28.773 0.000 . 1 . . . . . 16 Gln CB . 27715 1 85 . 1 1 16 16 GLN N N 15 120.475 0.007 . 1 . . . . . 16 Gln N . 27715 1 86 . 1 1 17 17 GLN H H 1 8.357 0.000 . 1 . . . . . 17 Gln H . 27715 1 87 . 1 1 17 17 GLN HB2 H 1 2.106 0.000 . 1 . . . . . 17 Gln HB2 . 27715 1 88 . 1 1 17 17 GLN HG2 H 1 2.430 0.000 . 1 . . . . . 17 Gln HG2 . 27715 1 89 . 1 1 17 17 GLN HE21 H 1 7.624 0.001 . 1 . . . . . 17 Gln HE21 . 27715 1 90 . 1 1 17 17 GLN HE22 H 1 6.948 0.000 . 1 . . . . . 17 Gln HE22 . 27715 1 91 . 1 1 17 17 GLN C C 13 176.995 0.000 . 1 . . . . . 17 Gln C . 27715 1 92 . 1 1 17 17 GLN CA C 13 56.930 0.000 . 1 . . . . . 17 Gln CA . 27715 1 93 . 1 1 17 17 GLN CB C 13 28.878 0.000 . 1 . . . . . 17 Gln CB . 27715 1 94 . 1 1 17 17 GLN N N 15 120.555 0.004 . 1 . . . . . 17 Gln N . 27715 1 95 . 1 1 17 17 GLN NE2 N 15 112.564 0.000 . 1 . . . . . 17 Gln NE2 . 27715 1 96 . 1 1 18 18 GLN H H 1 8.374 0.002 . 1 . . . . . 18 Gln H . 27715 1 97 . 1 1 18 18 GLN HB2 H 1 2.067 0.000 . 2 . . . . . 18 Gln HB2 . 27715 1 98 . 1 1 18 18 GLN HB3 H 1 2.133 0.000 . 2 . . . . . 18 Gln HB3 . 27715 1 99 . 1 1 18 18 GLN HG2 H 1 2.428 0.000 . 1 . . . . . 18 Gln HG2 . 27715 1 100 . 1 1 18 18 GLN HE21 H 1 7.629 0.000 . 1 . . . . . 18 Gln HE21 . 27715 1 101 . 1 1 18 18 GLN HE22 H 1 6.958 0.000 . 1 . . . . . 18 Gln HE22 . 27715 1 102 . 1 1 18 18 GLN C C 13 176.872 0.000 . 1 . . . . . 18 Gln C . 27715 1 103 . 1 1 18 18 GLN CA C 13 56.744 0.000 . 1 . . . . . 18 Gln CA . 27715 1 104 . 1 1 18 18 GLN CB C 13 28.973 0.000 . 1 . . . . . 18 Gln CB . 27715 1 105 . 1 1 18 18 GLN N N 15 120.596 0.004 . 1 . . . . . 18 Gln N . 27715 1 106 . 1 1 18 18 GLN NE2 N 15 112.678 0.000 . 1 . . . . . 18 Gln NE2 . 27715 1 107 . 1 1 19 19 GLN H H 1 8.401 0.001 . 1 . . . . . 19 Gln H . 27715 1 108 . 1 1 19 19 GLN HB2 H 1 2.128 0.000 . 2 . . . . . 19 Gln HB2 . 27715 1 109 . 1 1 19 19 GLN HB3 H 1 2.054 0.000 . 2 . . . . . 19 Gln HB3 . 27715 1 110 . 1 1 19 19 GLN HG2 H 1 2.428 0.000 . 1 . . . . . 19 Gln HG2 . 27715 1 111 . 1 1 19 19 GLN HE21 H 1 7.633 0.003 . 1 . . . . . 19 Gln HE21 . 27715 1 112 . 1 1 19 19 GLN HE22 H 1 6.968 0.000 . 1 . . . . . 19 Gln HE22 . 27715 1 113 . 1 1 19 19 GLN C C 13 176.656 0.000 . 1 . . . . . 19 Gln C . 27715 1 114 . 1 1 19 19 GLN CA C 13 56.533 0.000 . 1 . . . . . 19 Gln CA . 27715 1 115 . 1 1 19 19 GLN CB C 13 29.074 0.000 . 1 . . . . . 19 Gln CB . 27715 1 116 . 1 1 19 19 GLN N N 15 120.699 0.004 . 1 . . . . . 19 Gln N . 27715 1 117 . 1 1 19 19 GLN NE2 N 15 112.773 0.000 . 1 . . . . . 19 Gln NE2 . 27715 1 118 . 1 1 20 20 GLN H H 1 8.415 0.001 . 1 . . . . . 20 Gln H . 27715 1 119 . 1 1 20 20 GLN HB2 H 1 2.128 0.000 . 2 . . . . . 20 Gln HB2 . 27715 1 120 . 1 1 20 20 GLN HB3 H 1 2.054 0.000 . 2 . . . . . 20 Gln HB3 . 27715 1 121 . 1 1 20 20 GLN HG2 H 1 2.413 0.000 . 1 . . . . . 20 Gln HG2 . 27715 1 122 . 1 1 20 20 GLN HE21 H 1 7.643 0.002 . 1 . . . . . 20 Gln HE21 . 27715 1 123 . 1 1 20 20 GLN HE22 H 1 6.983 0.000 . 1 . . . . . 20 Gln HE22 . 27715 1 124 . 1 1 20 20 GLN C C 13 176.357 0.000 . 1 . . . . . 20 Gln C . 27715 1 125 . 1 1 20 20 GLN CA C 13 56.238 0.000 . 1 . . . . . 20 Gln CA . 27715 1 126 . 1 1 20 20 GLN CB C 13 29.189 0.000 . 1 . . . . . 20 Gln CB . 27715 1 127 . 1 1 20 20 GLN N N 15 120.848 0.000 . 1 . . . . . 20 Gln N . 27715 1 128 . 1 1 20 20 GLN NE2 N 15 112.903 0.000 . 1 . . . . . 20 Gln NE2 . 27715 1 129 . 1 1 21 21 GLN H H 1 8.427 0.003 . 1 . . . . . 21 Gln H . 27715 1 130 . 1 1 21 21 GLN HB2 H 1 2.111 0.000 . 2 . . . . . 21 Gln HB2 . 27715 1 131 . 1 1 21 21 GLN HB3 H 1 2.005 0.000 . 2 . . . . . 21 Gln HB3 . 27715 1 132 . 1 1 21 21 GLN HG2 H 1 2.400 0.000 . 1 . . . . . 21 Gln HG2 . 27715 1 133 . 1 1 21 21 GLN HE21 H 1 7.658 0.000 . 1 . . . . . 21 Gln HE21 . 27715 1 134 . 1 1 21 21 GLN HE22 H 1 6.985 0.000 . 1 . . . . . 21 Gln HE22 . 27715 1 135 . 1 1 21 21 GLN C C 13 176.076 0.000 . 1 . . . . . 21 Gln C . 27715 1 136 . 1 1 21 21 GLN CA C 13 55.993 0.000 . 1 . . . . . 21 Gln CA . 27715 1 137 . 1 1 21 21 GLN CB C 13 29.323 0.000 . 1 . . . . . 21 Gln CB . 27715 1 138 . 1 1 21 21 GLN N N 15 121.075 0.003 . 1 . . . . . 21 Gln N . 27715 1 139 . 1 1 21 21 GLN NE2 N 15 112.994 0.000 . 1 . . . . . 21 Gln NE2 . 27715 1 140 . 1 1 22 22 GLN H H 1 8.463 0.000 . 1 . . . . . 22 Gln H . 27715 1 141 . 1 1 22 22 GLN HB2 H 1 2.095 0.000 . 2 . . . . . 22 Gln HB2 . 27715 1 142 . 1 1 22 22 GLN HB3 H 1 1.992 0.000 . 2 . . . . . 22 Gln HB3 . 27715 1 143 . 1 1 22 22 GLN HG2 H 1 2.395 0.000 . 1 . . . . . 22 Gln HG2 . 27715 1 144 . 1 1 22 22 GLN HE21 H 1 7.674 0.001 . 1 . . . . . 22 Gln HE21 . 27715 1 145 . 1 1 22 22 GLN HE22 H 1 6.983 0.000 . 1 . . . . . 22 Gln HE22 . 27715 1 146 . 1 1 22 22 GLN C C 13 175.836 0.000 . 1 . . . . . 22 Gln C . 27715 1 147 . 1 1 22 22 GLN CA C 13 55.859 0.000 . 1 . . . . . 22 Gln CA . 27715 1 148 . 1 1 22 22 GLN CB C 13 29.407 0.000 . 1 . . . . . 22 Gln CB . 27715 1 149 . 1 1 22 22 GLN N N 15 121.794 0.007 . 1 . . . . . 22 Gln N . 27715 1 150 . 1 1 22 22 GLN NE2 N 15 113.133 0.000 . 1 . . . . . 22 Gln NE2 . 27715 1 151 . 1 1 23 23 LYS H H 1 8.479 0.002 . 1 . . . . . 23 Lys H . 27715 1 152 . 1 1 23 23 LYS C C 13 175.640 0.000 . 1 . . . . . 23 Lys C . 27715 1 153 . 1 1 23 23 LYS N N 15 112.160 0.005 . 1 . . . . . 23 Lys N . 27715 1 154 . 1 1 24 24 LYS H H 1 8.195 0.000 . 1 . . . . . 24 Lys H . 27715 1 155 . 1 1 24 24 LYS N N 15 117.118 0.000 . 1 . . . . . 24 Lys N . 27715 1 stop_ save_