################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34621 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 34621 1 2 '3D HNCO' . . . 34621 1 3 '3D HNCA' . . . 34621 1 4 '3D 1H-15N NOESY' . . . 34621 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 6 6 PRO C C 13 176.097 0.05 . 1 . . . . A 6 PRO C . 34621 1 2 . 1 . 1 6 6 PRO CA C 13 61.401 0.05 . 1 . . . . A 6 PRO CA . 34621 1 3 . 1 . 1 7 7 ILE H H 1 7.931 0.02 . 1 . . . . A 7 ILE H . 34621 1 4 . 1 . 1 7 7 ILE C C 13 175.154 0.05 . 1 . . . . A 7 ILE C . 34621 1 5 . 1 . 1 7 7 ILE CA C 13 60.439 0.05 . 1 . . . . A 7 ILE CA . 34621 1 6 . 1 . 1 7 7 ILE N N 15 119.668 0.05 . 1 . . . . A 7 ILE N . 34621 1 7 . 1 . 1 8 8 LEU H H 1 7.741 0.02 . 1 . . . . A 8 LEU H . 34621 1 8 . 1 . 1 8 8 LEU C C 13 176.213 0.05 . 1 . . . . A 8 LEU C . 34621 1 9 . 1 . 1 8 8 LEU CA C 13 54.631 0.05 . 1 . . . . A 8 LEU CA . 34621 1 10 . 1 . 1 8 8 LEU N N 15 123.407 0.05 . 1 . . . . A 8 LEU N . 34621 1 11 . 1 . 1 9 9 ASN H H 1 7.85 0.02 . 1 . . . . A 9 ASN H . 34621 1 12 . 1 . 1 9 9 ASN C C 13 175.348 0.05 . 1 . . . . A 9 ASN C . 34621 1 13 . 1 . 1 9 9 ASN CA C 13 52.777 0.05 . 1 . . . . A 9 ASN CA . 34621 1 14 . 1 . 1 9 9 ASN N N 15 118.715 0.05 . 1 . . . . A 9 ASN N . 34621 1 15 . 1 . 1 10 10 VAL H H 1 7.767 0.02 . 1 . . . . A 10 VAL H . 34621 1 16 . 1 . 1 10 10 VAL C C 13 175.325 0.05 . 1 . . . . A 10 VAL C . 34621 1 17 . 1 . 1 10 10 VAL CA C 13 62.983 0.05 . 1 . . . . A 10 VAL CA . 34621 1 18 . 1 . 1 10 10 VAL N N 15 120.816 0.05 . 1 . . . . A 10 VAL N . 34621 1 19 . 1 . 1 11 11 LEU H H 1 8.011 0.02 . 1 . . . . A 11 LEU H . 34621 1 20 . 1 . 1 11 11 LEU C C 13 176.86 0.05 . 1 . . . . A 11 LEU C . 34621 1 21 . 1 . 1 11 11 LEU CA C 13 54.7 0.05 . 1 . . . . A 11 LEU CA . 34621 1 22 . 1 . 1 11 11 LEU N N 15 121.952 0.05 . 1 . . . . A 11 LEU N . 34621 1 23 . 1 . 1 12 12 VAL H H 1 8.174 0.02 . 1 . . . . A 12 VAL H . 34621 1 24 . 1 . 1 12 12 VAL C C 13 175.513 0.05 . 1 . . . . A 12 VAL C . 34621 1 25 . 1 . 1 12 12 VAL CA C 13 63.632 0.05 . 1 . . . . A 12 VAL CA . 34621 1 26 . 1 . 1 12 12 VAL N N 15 120.814 0.05 . 1 . . . . A 12 VAL N . 34621 1 27 . 1 . 1 13 13 VAL H H 1 7.592 0.02 . 1 . . . . A 13 VAL H . 34621 1 28 . 1 . 1 13 13 VAL C C 13 175.735 0.05 . 1 . . . . A 13 VAL C . 34621 1 29 . 1 . 1 13 13 VAL CA C 13 63.885 0.05 . 1 . . . . A 13 VAL CA . 34621 1 30 . 1 . 1 13 13 VAL N N 15 121.319 0.05 . 1 . . . . A 13 VAL N . 34621 1 31 . 1 . 1 14 14 LEU H H 1 8.42 0.02 . 1 . . . . A 14 LEU H . 34621 1 32 . 1 . 1 14 14 LEU C C 13 176.941 0.05 . 1 . . . . A 14 LEU C . 34621 1 33 . 1 . 1 14 14 LEU CA C 13 54.628 0.05 . 1 . . . . A 14 LEU CA . 34621 1 34 . 1 . 1 14 14 LEU N N 15 121.155 0.05 . 1 . . . . A 14 LEU N . 34621 1 35 . 1 . 1 15 15 GLY H H 1 8.693 0.02 . 1 . . . . A 15 GLY H . 34621 1 36 . 1 . 1 15 15 GLY C C 13 172.933 0.05 . 1 . . . . A 15 GLY C . 34621 1 37 . 1 . 1 15 15 GLY CA C 13 44.08 0.05 . 1 . . . . A 15 GLY CA . 34621 1 38 . 1 . 1 15 15 GLY N N 15 109.333 0.05 . 1 . . . . A 15 GLY N . 34621 1 39 . 1 . 1 16 16 VAL H H 1 8.402 0.02 . 1 . . . . A 16 VAL H . 34621 1 40 . 1 . 1 16 16 VAL C C 13 176.324 0.05 . 1 . . . . A 16 VAL C . 34621 1 41 . 1 . 1 16 16 VAL CA C 13 63.725 0.05 . 1 . . . . A 16 VAL CA . 34621 1 42 . 1 . 1 16 16 VAL N N 15 124.206 0.05 . 1 . . . . A 16 VAL N . 34621 1 43 . 1 . 1 17 17 VAL H H 1 8.261 0.02 . 1 . . . . A 17 VAL H . 34621 1 44 . 1 . 1 17 17 VAL C C 13 176.152 0.05 . 1 . . . . A 17 VAL C . 34621 1 45 . 1 . 1 17 17 VAL CA C 13 63.517 0.05 . 1 . . . . A 17 VAL CA . 34621 1 46 . 1 . 1 17 17 VAL N N 15 122.825 0.05 . 1 . . . . A 17 VAL N . 34621 1 47 . 1 . 1 18 18 LEU H H 1 8.559 0.02 . 1 . . . . A 18 LEU H . 34621 1 48 . 1 . 1 18 18 LEU C C 13 177.744 0.05 . 1 . . . . A 18 LEU C . 34621 1 49 . 1 . 1 18 18 LEU CA C 13 54.793 0.05 . 1 . . . . A 18 LEU CA . 34621 1 50 . 1 . 1 18 18 LEU N N 15 122.556 0.05 . 1 . . . . A 18 LEU N . 34621 1 51 . 1 . 1 19 19 LEU H H 1 8.575 0.02 . 1 . . . . A 19 LEU H . 34621 1 52 . 1 . 1 19 19 LEU C C 13 177.644 0.05 . 1 . . . . A 19 LEU C . 34621 1 53 . 1 . 1 19 19 LEU CA C 13 54.458 0.05 . 1 . . . . A 19 LEU CA . 34621 1 54 . 1 . 1 19 19 LEU N N 15 122.516 0.05 . 1 . . . . A 19 LEU N . 34621 1 55 . 1 . 1 20 20 GLY H H 1 9.028 0.02 . 1 . . . . A 20 GLY H . 34621 1 56 . 1 . 1 20 20 GLY C C 13 173.142 0.05 . 1 . . . . A 20 GLY C . 34621 1 57 . 1 . 1 20 20 GLY CA C 13 44.095 0.05 . 1 . . . . A 20 GLY CA . 34621 1 58 . 1 . 1 20 20 GLY N N 15 111.157 0.05 . 1 . . . . A 20 GLY N . 34621 1 59 . 1 . 1 21 21 GLN H H 1 8.618 0.02 . 1 . . . . A 21 GLN H . 34621 1 60 . 1 . 1 21 21 GLN C C 13 175.269 0.05 . 1 . . . . A 21 GLN C . 34621 1 61 . 1 . 1 21 21 GLN CA C 13 55.386 0.05 . 1 . . . . A 21 GLN CA . 34621 1 62 . 1 . 1 21 21 GLN N N 15 122.464 0.05 . 1 . . . . A 21 GLN N . 34621 1 63 . 1 . 1 22 22 PHE H H 1 7.843 0.02 . 1 . . . . A 22 PHE H . 34621 1 64 . 1 . 1 22 22 PHE C C 13 175.287 0.05 . 1 . . . . A 22 PHE C . 34621 1 65 . 1 . 1 22 22 PHE CA C 13 57.678 0.05 . 1 . . . . A 22 PHE CA . 34621 1 66 . 1 . 1 22 22 PHE N N 15 121.996 0.05 . 1 . . . . A 22 PHE N . 34621 1 67 . 1 . 1 23 23 VAL H H 1 8.296 0.02 . 1 . . . . A 23 VAL H . 34621 1 68 . 1 . 1 23 23 VAL C C 13 176.138 0.05 . 1 . . . . A 23 VAL C . 34621 1 69 . 1 . 1 23 23 VAL CA C 13 62.713 0.05 . 1 . . . . A 23 VAL CA . 34621 1 70 . 1 . 1 23 23 VAL N N 15 120.794 0.05 . 1 . . . . A 23 VAL N . 34621 1 71 . 1 . 1 24 24 VAL H H 1 8.466 0.02 . 1 . . . . A 24 VAL H . 34621 1 72 . 1 . 1 24 24 VAL C C 13 176.113 0.05 . 1 . . . . A 24 VAL C . 34621 1 73 . 1 . 1 24 24 VAL CA C 13 63.483 0.05 . 1 . . . . A 24 VAL CA . 34621 1 74 . 1 . 1 24 24 VAL N N 15 121.911 0.05 . 1 . . . . A 24 VAL N . 34621 1 75 . 1 . 1 25 25 ARG H H 1 7.911 0.02 . 1 . . . . A 25 ARG H . 34621 1 76 . 1 . 1 25 25 ARG C C 13 176.327 0.05 . 1 . . . . A 25 ARG C . 34621 1 77 . 1 . 1 25 25 ARG CA C 13 55.83 0.05 . 1 . . . . A 25 ARG CA . 34621 1 78 . 1 . 1 25 25 ARG N N 15 119.827 0.05 . 1 . . . . A 25 ARG N . 34621 1 79 . 1 . 1 26 26 ARG H H 1 7.595 0.02 . 1 . . . . A 26 ARG H . 34621 1 80 . 1 . 1 26 26 ARG C C 13 175.985 0.05 . 1 . . . . A 26 ARG C . 34621 1 81 . 1 . 1 26 26 ARG CA C 13 53.753 0.05 . 1 . . . . A 26 ARG CA . 34621 1 82 . 1 . 1 26 26 ARG N N 15 119.298 0.05 . 1 . . . . A 26 ARG N . 34621 1 83 . 1 . 1 27 27 PHE H H 1 7.99 0.02 . 1 . . . . A 27 PHE H . 34621 1 84 . 1 . 1 27 27 PHE C C 13 174.135 0.05 . 1 . . . . A 27 PHE C . 34621 1 85 . 1 . 1 27 27 PHE CA C 13 56.045 0.05 . 1 . . . . A 27 PHE CA . 34621 1 86 . 1 . 1 27 27 PHE N N 15 118.812 0.05 . 1 . . . . A 27 PHE N . 34621 1 87 . 1 . 1 28 28 PHE H H 1 7.795 0.02 . 1 . . . . A 28 PHE H . 34621 1 88 . 1 . 1 28 28 PHE C C 13 173.377 0.05 . 1 . . . . A 28 PHE C . 34621 1 89 . 1 . 1 28 28 PHE CA C 13 54.614 0.05 . 1 . . . . A 28 PHE CA . 34621 1 90 . 1 . 1 28 28 PHE N N 15 119.973 0.05 . 1 . . . . A 28 PHE N . 34621 1 91 . 1 . 1 29 29 LYS H H 1 7.716 0.02 . 1 . . . . A 29 LYS H . 34621 1 92 . 1 . 1 29 29 LYS C C 13 173.83 0.05 . 1 . . . . A 29 LYS C . 34621 1 93 . 1 . 1 29 29 LYS CA C 13 52.777 0.05 . 1 . . . . A 29 LYS CA . 34621 1 94 . 1 . 1 29 29 LYS N N 15 124.082 0.05 . 1 . . . . A 29 LYS N . 34621 1 95 . 1 . 1 30 30 SER H H 1 7.882 0.02 . 1 . . . . A 30 SER H . 34621 1 96 . 1 . 1 30 30 SER CA C 13 56.611 0.05 . 1 . . . . A 30 SER CA . 34621 1 97 . 1 . 1 30 30 SER N N 15 125.989 0.05 . 1 . . . . A 30 SER N . 34621 1 stop_ save_