################################### # 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 19973 _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-1H NOESY' . . . 19973 1 2 '2D 1H-1H TOCSY' . . . 19973 1 3 '2D 1H-15N HSQC' . . . 19973 1 4 '2D 1H-13C HSQC' . . . 19973 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 2 $CARA . . 19973 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 1 1 SER HA H 1 4.181 0.000 . 1 . . . A 1 SER HA . 19973 1 2 . 1 1 1 1 SER HB2 H 1 3.993 0.000 . 1 . . . A 1 SER HB2 . 19973 1 3 . 1 1 1 1 SER HB3 H 1 3.993 0.000 . 1 . . . A 1 SER HB3 . 19973 1 4 . 1 1 1 1 SER CA C 13 57.061 0.000 . 1 . . . A 1 SER CA . 19973 1 5 . 1 1 1 1 SER CB C 13 62.954 0.000 . 1 . . . A 1 SER CB . 19973 1 6 . 1 1 2 2 ARG H H 1 8.794 0.000 . 1 . . . A 2 ARG H . 19973 1 7 . 1 1 2 2 ARG HA H 1 4.419 0.000 . 1 . . . A 2 ARG HA . 19973 1 8 . 1 1 2 2 ARG HB2 H 1 1.877 0.000 . 2 . . . A 2 ARG HB2 . 19973 1 9 . 1 1 2 2 ARG HB3 H 1 1.797 0.000 . 2 . . . A 2 ARG HB3 . 19973 1 10 . 1 1 2 2 ARG HG2 H 1 1.654 0.000 . 1 . . . A 2 ARG HG2 . 19973 1 11 . 1 1 2 2 ARG HG3 H 1 1.654 0.000 . 1 . . . A 2 ARG HG3 . 19973 1 12 . 1 1 2 2 ARG HD2 H 1 3.211 0.000 . 1 . . . A 2 ARG HD2 . 19973 1 13 . 1 1 2 2 ARG HD3 H 1 3.211 0.000 . 1 . . . A 2 ARG HD3 . 19973 1 14 . 1 1 2 2 ARG HH21 H 1 7.538 0.000 . 1 . . . A 2 ARG HH21 . 19973 1 15 . 1 1 2 2 ARG HH22 H 1 7.538 0.000 . 1 . . . A 2 ARG HH22 . 19973 1 16 . 1 1 2 2 ARG CA C 13 56.402 0.000 . 1 . . . A 2 ARG CA . 19973 1 17 . 1 1 2 2 ARG CB C 13 30.752 0.000 . 1 . . . A 2 ARG CB . 19973 1 18 . 1 1 2 2 ARG CG C 13 26.982 0.000 . 1 . . . A 2 ARG CG . 19973 1 19 . 1 1 2 2 ARG CD C 13 43.256 0.000 . 1 . . . A 2 ARG CD . 19973 1 20 . 1 1 2 2 ARG N N 15 121.897 0.000 . 1 . . . A 2 ARG N . 19973 1 21 . 1 1 3 3 SER H H 1 8.484 0.000 . 1 . . . A 3 SER H . 19973 1 22 . 1 1 3 3 SER HA H 1 4.426 0.000 . 1 . . . A 3 SER HA . 19973 1 23 . 1 1 3 3 SER HB2 H 1 3.846 0.000 . 1 . . . A 3 SER HB2 . 19973 1 24 . 1 1 3 3 SER HB3 H 1 3.846 0.000 . 1 . . . A 3 SER HB3 . 19973 1 25 . 1 1 3 3 SER CA C 13 58.301 0.000 . 1 . . . A 3 SER CA . 19973 1 26 . 1 1 3 3 SER CB C 13 63.603 0.000 . 1 . . . A 3 SER CB . 19973 1 27 . 1 1 3 3 SER N N 15 117.780 0.000 . 1 . . . A 3 SER N . 19973 1 28 . 1 1 4 4 GLU H H 1 8.453 0.000 . 1 . . . A 4 GLU H . 19973 1 29 . 1 1 4 4 GLU HA H 1 4.372 0.000 . 1 . . . A 4 GLU HA . 19973 1 30 . 1 1 4 4 GLU HB2 H 1 2.095 0.000 . 2 . . . A 4 GLU HB2 . 19973 1 31 . 1 1 4 4 GLU HB3 H 1 1.957 0.000 . 2 . . . A 4 GLU HB3 . 19973 1 32 . 1 1 4 4 GLU HG2 H 1 2.419 0.000 . 1 . . . A 4 GLU HG2 . 19973 1 33 . 1 1 4 4 GLU HG3 H 1 2.419 0.000 . 1 . . . A 4 GLU HG3 . 19973 1 34 . 1 1 4 4 GLU CA C 13 55.776 0.000 . 1 . . . A 4 GLU CA . 19973 1 35 . 1 1 4 4 GLU CB C 13 29.211 0.000 . 1 . . . A 4 GLU CB . 19973 1 36 . 1 1 4 4 GLU CG C 13 33.330 0.000 . 1 . . . A 4 GLU CG . 19973 1 37 . 1 1 4 4 GLU N N 15 122.780 0.000 . 1 . . . A 4 GLU N . 19973 1 38 . 1 1 5 5 LEU H H 1 8.209 0.000 . 1 . . . A 5 LEU H . 19973 1 39 . 1 1 5 5 LEU HA H 1 4.319 0.000 . 1 . . . A 5 LEU HA . 19973 1 40 . 1 1 5 5 LEU HB2 H 1 1.572 0.000 . 1 . . . A 5 LEU HB2 . 19973 1 41 . 1 1 5 5 LEU HB3 H 1 1.572 0.000 . 1 . . . A 5 LEU HB3 . 19973 1 42 . 1 1 5 5 LEU HG H 1 1.563 0.000 . 1 . . . A 5 LEU HG . 19973 1 43 . 1 1 5 5 LEU HD11 H 1 0.913 0.000 . 2 . . . A 5 LEU HD11 . 19973 1 44 . 1 1 5 5 LEU HD12 H 1 0.913 0.000 . 2 . . . A 5 LEU HD12 . 19973 1 45 . 1 1 5 5 LEU HD13 H 1 0.913 0.000 . 2 . . . A 5 LEU HD13 . 19973 1 46 . 1 1 5 5 LEU HD21 H 1 0.852 0.000 . 2 . . . A 5 LEU HD21 . 19973 1 47 . 1 1 5 5 LEU HD22 H 1 0.852 0.000 . 2 . . . A 5 LEU HD22 . 19973 1 48 . 1 1 5 5 LEU HD23 H 1 0.852 0.000 . 2 . . . A 5 LEU HD23 . 19973 1 49 . 1 1 5 5 LEU CA C 13 55.074 0.000 . 1 . . . A 5 LEU CA . 19973 1 50 . 1 1 5 5 LEU CB C 13 42.314 0.000 . 1 . . . A 5 LEU CB . 19973 1 51 . 1 1 5 5 LEU CG C 13 26.747 0.000 . 1 . . . A 5 LEU CG . 19973 1 52 . 1 1 5 5 LEU CD1 C 13 24.613 0.000 . 2 . . . A 5 LEU CD1 . 19973 1 53 . 1 1 5 5 LEU CD2 C 13 23.664 0.000 . 2 . . . A 5 LEU CD2 . 19973 1 54 . 1 1 5 5 LEU N N 15 123.566 0.000 . 1 . . . A 5 LEU N . 19973 1 55 . 1 1 6 6 ILE H H 1 8.138 0.000 . 1 . . . A 6 ILE H . 19973 1 56 . 1 1 6 6 ILE HA H 1 4.122 0.000 . 1 . . . A 6 ILE HA . 19973 1 57 . 1 1 6 6 ILE HB H 1 1.800 0.000 . 1 . . . A 6 ILE HB . 19973 1 58 . 1 1 6 6 ILE HG12 H 1 1.448 0.000 . 2 . . . A 6 ILE HG12 . 19973 1 59 . 1 1 6 6 ILE HG13 H 1 1.161 0.000 . 2 . . . A 6 ILE HG13 . 19973 1 60 . 1 1 6 6 ILE HG21 H 1 0.756 0.000 . 1 . . . A 6 ILE HG21 . 19973 1 61 . 1 1 6 6 ILE HG22 H 1 0.756 0.000 . 1 . . . A 6 ILE HG22 . 19973 1 62 . 1 1 6 6 ILE HG23 H 1 0.756 0.000 . 1 . . . A 6 ILE HG23 . 19973 1 63 . 1 1 6 6 ILE HD11 H 1 0.833 0.000 . 1 . . . A 6 ILE HD11 . 19973 1 64 . 1 1 6 6 ILE HD12 H 1 0.833 0.000 . 1 . . . A 6 ILE HD12 . 19973 1 65 . 1 1 6 6 ILE HD13 H 1 0.833 0.000 . 1 . . . A 6 ILE HD13 . 19973 1 66 . 1 1 6 6 ILE CA C 13 60.736 0.000 . 1 . . . A 6 ILE CA . 19973 1 67 . 1 1 6 6 ILE CB C 13 38.396 0.000 . 1 . . . A 6 ILE CB . 19973 1 68 . 1 1 6 6 ILE CG1 C 13 27.311 0.000 . 1 . . . A 6 ILE CG1 . 19973 1 69 . 1 1 6 6 ILE CG2 C 13 17.290 0.000 . 1 . . . A 6 ILE CG2 . 19973 1 70 . 1 1 6 6 ILE CD1 C 13 12.395 0.000 . 1 . . . A 6 ILE CD1 . 19973 1 71 . 1 1 6 6 ILE N N 15 123.187 0.000 . 1 . . . A 6 ILE N . 19973 1 72 . 1 1 7 7 VAL H H 1 8.201 0.000 . 1 . . . A 7 VAL H . 19973 1 73 . 1 1 7 7 VAL HA H 1 4.025 0.000 . 1 . . . A 7 VAL HA . 19973 1 74 . 1 1 7 7 VAL HB H 1 1.970 0.000 . 1 . . . A 7 VAL HB . 19973 1 75 . 1 1 7 7 VAL HG11 H 1 0.882 0.000 . 2 . . . A 7 VAL HG11 . 19973 1 76 . 1 1 7 7 VAL HG12 H 1 0.882 0.000 . 2 . . . A 7 VAL HG12 . 19973 1 77 . 1 1 7 7 VAL HG13 H 1 0.882 0.000 . 2 . . . A 7 VAL HG13 . 19973 1 78 . 1 1 7 7 VAL HG21 H 1 0.846 0.000 . 2 . . . A 7 VAL HG21 . 19973 1 79 . 1 1 7 7 VAL HG22 H 1 0.846 0.000 . 2 . . . A 7 VAL HG22 . 19973 1 80 . 1 1 7 7 VAL HG23 H 1 0.846 0.000 . 2 . . . A 7 VAL HG23 . 19973 1 81 . 1 1 7 7 VAL CA C 13 62.175 0.000 . 1 . . . A 7 VAL CA . 19973 1 82 . 1 1 7 7 VAL CB C 13 32.798 0.000 . 1 . . . A 7 VAL CB . 19973 1 83 . 1 1 7 7 VAL CG1 C 13 20.634 0.000 . 2 . . . A 7 VAL CG1 . 19973 1 84 . 1 1 7 7 VAL CG2 C 13 21.055 0.000 . 2 . . . A 7 VAL CG2 . 19973 1 85 . 1 1 7 7 VAL N N 15 125.074 0.000 . 1 . . . A 7 VAL N . 19973 1 86 . 1 1 8 8 HIS H H 1 8.630 0.000 . 1 . . . A 8 HIS H . 19973 1 87 . 1 1 8 8 HIS HA H 1 4.692 0.000 . 1 . . . A 8 HIS HA . 19973 1 88 . 1 1 8 8 HIS HB2 H 1 3.250 0.000 . 2 . . . A 8 HIS HB2 . 19973 1 89 . 1 1 8 8 HIS HB3 H 1 3.159 0.000 . 2 . . . A 8 HIS HB3 . 19973 1 90 . 1 1 8 8 HIS HD2 H 1 7.309 0.000 . 1 . . . A 8 HIS HD2 . 19973 1 91 . 1 1 8 8 HIS HE1 H 1 8.610 0.000 . 1 . . . A 8 HIS HE1 . 19973 1 92 . 1 1 8 8 HIS CA C 13 55.089 0.000 . 1 . . . A 8 HIS CA . 19973 1 93 . 1 1 8 8 HIS CB C 13 28.902 0.000 . 1 . . . A 8 HIS CB . 19973 1 94 . 1 1 8 8 HIS CD2 C 13 119.954 0.000 . 1 . . . A 8 HIS CD2 . 19973 1 95 . 1 1 8 8 HIS CE1 C 13 136.161 0.000 . 1 . . . A 8 HIS CE1 . 19973 1 96 . 1 1 8 8 HIS N N 15 122.621 0.000 . 1 . . . A 8 HIS N . 19973 1 97 . 1 1 9 9 GLN H H 1 8.480 0.000 . 1 . . . A 9 GLN H . 19973 1 98 . 1 1 9 9 GLN HA H 1 4.291 0.000 . 1 . . . A 9 GLN HA . 19973 1 99 . 1 1 9 9 GLN HB2 H 1 2.045 0.000 . 2 . . . A 9 GLN HB2 . 19973 1 100 . 1 1 9 9 GLN HB3 H 1 1.961 0.000 . 2 . . . A 9 GLN HB3 . 19973 1 101 . 1 1 9 9 GLN HG2 H 1 2.332 0.000 . 1 . . . A 9 GLN HG2 . 19973 1 102 . 1 1 9 9 GLN HG3 H 1 2.332 0.000 . 1 . . . A 9 GLN HG3 . 19973 1 103 . 1 1 9 9 GLN CA C 13 55.861 0.000 . 1 . . . A 9 GLN CA . 19973 1 104 . 1 1 9 9 GLN CB C 13 29.490 0.000 . 1 . . . A 9 GLN CB . 19973 1 105 . 1 1 9 9 GLN CG C 13 33.602 0.000 . 1 . . . A 9 GLN CG . 19973 1 106 . 1 1 9 9 GLN N N 15 122.144 0.000 . 1 . . . A 9 GLN N . 19973 1 107 . 1 1 10 10 ARG H H 1 8.468 0.000 . 1 . . . A 10 ARG H . 19973 1 108 . 1 1 10 10 ARG HA H 1 4.261 0.000 . 1 . . . A 10 ARG HA . 19973 1 109 . 1 1 10 10 ARG HB2 H 1 1.738 0.000 . 1 . . . A 10 ARG HB2 . 19973 1 110 . 1 1 10 10 ARG HB3 H 1 1.738 0.000 . 1 . . . A 10 ARG HB3 . 19973 1 111 . 1 1 10 10 ARG HG2 H 1 1.573 0.000 . 2 . . . A 10 ARG HG2 . 19973 1 112 . 1 1 10 10 ARG HG3 H 1 1.523 0.000 . 2 . . . A 10 ARG HG3 . 19973 1 113 . 1 1 10 10 ARG HD2 H 1 3.168 0.000 . 1 . . . A 10 ARG HD2 . 19973 1 114 . 1 1 10 10 ARG HD3 H 1 3.168 0.000 . 1 . . . A 10 ARG HD3 . 19973 1 115 . 1 1 10 10 ARG HH21 H 1 7.522 0.000 . 1 . . . A 10 ARG HH21 . 19973 1 116 . 1 1 10 10 ARG HH22 H 1 7.522 0.000 . 1 . . . A 10 ARG HH22 . 19973 1 117 . 1 1 10 10 ARG CA C 13 56.105 0.000 . 1 . . . A 10 ARG CA . 19973 1 118 . 1 1 10 10 ARG CB C 13 30.796 0.000 . 1 . . . A 10 ARG CB . 19973 1 119 . 1 1 10 10 ARG CG C 13 27.301 0.000 . 1 . . . A 10 ARG CG . 19973 1 120 . 1 1 10 10 ARG CD C 13 43.261 0.000 . 1 . . . A 10 ARG CD . 19973 1 121 . 1 1 10 10 ARG N N 15 123.145 0.000 . 1 . . . A 10 ARG N . 19973 1 122 . 1 1 11 11 LEU H H 1 8.266 0.000 . 1 . . . A 11 LEU H . 19973 1 123 . 1 1 11 11 LEU HA H 1 4.303 0.000 . 1 . . . A 11 LEU HA . 19973 1 124 . 1 1 11 11 LEU HB2 H 1 1.530 0.000 . 2 . . . A 11 LEU HB2 . 19973 1 125 . 1 1 11 11 LEU HB3 H 1 1.432 0.000 . 2 . . . A 11 LEU HB3 . 19973 1 126 . 1 1 11 11 LEU HG H 1 1.546 0.000 . 1 . . . A 11 LEU HG . 19973 1 127 . 1 1 11 11 LEU HD11 H 1 0.881 0.000 . 2 . . . A 11 LEU HD11 . 19973 1 128 . 1 1 11 11 LEU HD12 H 1 0.881 0.000 . 2 . . . A 11 LEU HD12 . 19973 1 129 . 1 1 11 11 LEU HD13 H 1 0.881 0.000 . 2 . . . A 11 LEU HD13 . 19973 1 130 . 1 1 11 11 LEU HD21 H 1 0.812 0.000 . 2 . . . A 11 LEU HD21 . 19973 1 131 . 1 1 11 11 LEU HD22 H 1 0.812 0.000 . 2 . . . A 11 LEU HD22 . 19973 1 132 . 1 1 11 11 LEU HD23 H 1 0.812 0.000 . 2 . . . A 11 LEU HD23 . 19973 1 133 . 1 1 11 11 LEU CA C 13 55.101 0.000 . 1 . . . A 11 LEU CA . 19973 1 134 . 1 1 11 11 LEU CB C 13 42.305 0.000 . 1 . . . A 11 LEU CB . 19973 1 135 . 1 1 11 11 LEU CG C 13 26.738 0.000 . 1 . . . A 11 LEU CG . 19973 1 136 . 1 1 11 11 LEU CD1 C 13 24.833 0.000 . 2 . . . A 11 LEU CD1 . 19973 1 137 . 1 1 11 11 LEU CD2 C 13 23.310 0.000 . 2 . . . A 11 LEU CD2 . 19973 1 138 . 1 1 11 11 LEU N N 15 123.771 0.000 . 1 . . . A 11 LEU N . 19973 1 139 . 1 1 12 12 PHE H H 1 8.215 0.000 . 1 . . . A 12 PHE H . 19973 1 140 . 1 1 12 12 PHE HA H 1 4.584 0.000 . 1 . . . A 12 PHE HA . 19973 1 141 . 1 1 12 12 PHE HB2 H 1 3.154 0.000 . 2 . . . A 12 PHE HB2 . 19973 1 142 . 1 1 12 12 PHE HB3 H 1 2.981 0.000 . 2 . . . A 12 PHE HB3 . 19973 1 143 . 1 1 12 12 PHE HE1 H 1 7.287 0.000 . 1 . . . A 12 PHE HE1 . 19973 1 144 . 1 1 12 12 PHE HZ H 1 7.290 0.000 . 1 . . . A 12 PHE HZ . 19973 1 145 . 1 1 12 12 PHE CA C 13 57.242 0.000 . 1 . . . A 12 PHE CA . 19973 1 146 . 1 1 12 12 PHE CB C 13 39.793 0.000 . 1 . . . A 12 PHE CB . 19973 1 147 . 1 1 12 12 PHE CD1 C 13 131.947 0.000 . 1 . . . A 12 PHE CD1 . 19973 1 148 . 1 1 12 12 PHE CE1 C 13 129.829 0.000 . 1 . . . A 12 PHE CE1 . 19973 1 149 . 1 1 12 12 PHE CZ C 13 131.399 0.000 . 1 . . . A 12 PHE CZ . 19973 1 150 . 1 1 12 12 PHE N N 15 121.193 0.000 . 1 . . . A 12 PHE N . 19973 1 stop_ save_