################################### # 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 34019 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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 DQF-COSY' . . . 34019 1 2 '2D 1H-1H TOCSY' . . . 34019 1 3 '2D 1H-1H NOESY' . . . 34019 1 4 '2D 1H-15N HSQC' . . . 34019 1 6 '2D 1H-13C HSQC aromatic' . . . 34019 1 7 '2D 1H-13C HSQC aliphatic' . . . 34019 1 9 '2D DQF-COSY' . . . 34019 1 11 '2D 1H-1H NOESY' . . . 34019 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 4 $software_4 . . 34019 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 ASP HA H 1 4.013 0.002 . 1 . . . A 1 ASP HA . 34019 1 2 . 1 1 1 1 ASP HB2 H 1 2.041 0.002 . 2 . . . A 1 ASP HB2 . 34019 1 3 . 1 1 1 1 ASP HB3 H 1 1.535 0.002 . 2 . . . A 1 ASP HB3 . 34019 1 4 . 1 1 1 1 ASP CA C 13 52.413 0.02 . 1 . . . A 1 ASP CA . 34019 1 5 . 1 1 1 1 ASP CB C 13 42.195 0.02 . 1 . . . A 1 ASP CB . 34019 1 6 . 1 1 2 2 ALA H H 1 8.707 0.002 . 1 . . . A 2 ALA H . 34019 1 7 . 1 1 2 2 ALA HA H 1 4.412 0.002 . 1 . . . A 2 ALA HA . 34019 1 8 . 1 1 2 2 ALA HB1 H 1 1.413 0.002 . 1 . . . A 2 ALA HB1 . 34019 1 9 . 1 1 2 2 ALA HB2 H 1 1.413 0.002 . 1 . . . A 2 ALA HB2 . 34019 1 10 . 1 1 2 2 ALA HB3 H 1 1.413 0.002 . 1 . . . A 2 ALA HB3 . 34019 1 11 . 1 1 2 2 ALA CA C 13 52.222 0.02 . 1 . . . A 2 ALA CA . 34019 1 12 . 1 1 2 2 ALA CB C 13 19.822 0.02 . 1 . . . A 2 ALA CB . 34019 1 13 . 1 1 2 2 ALA N N 15 122.029 0.02 . 1 . . . A 2 ALA N . 34019 1 14 . 1 1 3 3 GLU H H 1 9.108 0.002 . 1 . . . A 3 GLU H . 34019 1 15 . 1 1 3 3 GLU HA H 1 4.752 0.002 . 1 . . . A 3 GLU HA . 34019 1 16 . 1 1 3 3 GLU HB2 H 1 2.405 0.002 . 2 . . . A 3 GLU HB2 . 34019 1 17 . 1 1 3 3 GLU HB3 H 1 2.058 0.002 . 2 . . . A 3 GLU HB3 . 34019 1 18 . 1 1 3 3 GLU HG2 H 1 2.691 0.002 . 2 . . . A 3 GLU HG2 . 34019 1 19 . 1 1 3 3 GLU HG3 H 1 2.523 0.002 . 2 . . . A 3 GLU HG3 . 34019 1 20 . 1 1 3 3 GLU CA C 13 59.361 0.02 . 1 . . . A 3 GLU CA . 34019 1 21 . 1 1 3 3 GLU CB C 13 29.681 0.02 . 1 . . . A 3 GLU CB . 34019 1 22 . 1 1 3 3 GLU CG C 13 34.737 0.02 . 1 . . . A 3 GLU CG . 34019 1 23 . 1 1 3 3 GLU N N 15 122.329 0.02 . 1 . . . A 3 GLU N . 34019 1 24 . 1 1 4 4 PHE H H 1 8.472 0.002 . 1 . . . A 4 PHE H . 34019 1 25 . 1 1 4 4 PHE HA H 1 4.502 0.002 . 1 . . . A 4 PHE HA . 34019 1 26 . 1 1 4 4 PHE HB2 H 1 3.292 0.002 . 2 . . . A 4 PHE HB2 . 34019 1 27 . 1 1 4 4 PHE HB3 H 1 3.012 0.002 . 2 . . . A 4 PHE HB3 . 34019 1 28 . 1 1 4 4 PHE HD1 H 1 7.227 0.002 . 3 . . . A 4 PHE HD1 . 34019 1 29 . 1 1 4 4 PHE HD2 H 1 7.227 0.002 . 3 . . . A 4 PHE HD2 . 34019 1 30 . 1 1 4 4 PHE HE1 H 1 7.326 0.002 . 3 . . . A 4 PHE HE1 . 34019 1 31 . 1 1 4 4 PHE HE2 H 1 7.326 0.002 . 3 . . . A 4 PHE HE2 . 34019 1 32 . 1 1 4 4 PHE HZ H 1 7.309 0.002 . 1 . . . A 4 PHE HZ . 34019 1 33 . 1 1 4 4 PHE CA C 13 59.918 0.02 . 1 . . . A 4 PHE CA . 34019 1 34 . 1 1 4 4 PHE CB C 13 37.847 0.02 . 1 . . . A 4 PHE CB . 34019 1 35 . 1 1 4 4 PHE CD1 C 13 132.141 0.02 . 3 . . . A 4 PHE CD1 . 34019 1 36 . 1 1 4 4 PHE CD2 C 13 132.141 0.02 . 3 . . . A 4 PHE CD2 . 34019 1 37 . 1 1 4 4 PHE CE1 C 13 131.791 0.02 . 3 . . . A 4 PHE CE1 . 34019 1 38 . 1 1 4 4 PHE CE2 C 13 131.791 0.02 . 3 . . . A 4 PHE CE2 . 34019 1 39 . 1 1 4 4 PHE CZ C 13 130.481 0.02 . 1 . . . A 4 PHE CZ . 34019 1 40 . 1 1 5 5 ARG H H 1 6.959 0.002 . 1 . . . A 5 ARG H . 34019 1 41 . 1 1 5 5 ARG HA H 1 3.949 0.002 . 1 . . . A 5 ARG HA . 34019 1 42 . 1 1 5 5 ARG HB2 H 1 1.539 0.002 . 2 . . . A 5 ARG HB2 . 34019 1 43 . 1 1 5 5 ARG HB3 H 1 1.474 0.002 . 2 . . . A 5 ARG HB3 . 34019 1 44 . 1 1 5 5 ARG HG2 H 1 1.175 0.002 . 2 . . . A 5 ARG HG2 . 34019 1 45 . 1 1 5 5 ARG HG3 H 1 1.078 0.002 . 2 . . . A 5 ARG HG3 . 34019 1 46 . 1 1 5 5 ARG HD2 H 1 2.998 0.002 . 2 . . . A 5 ARG HD2 . 34019 1 47 . 1 1 5 5 ARG HD3 H 1 2.998 0.002 . 2 . . . A 5 ARG HD3 . 34019 1 48 . 1 1 5 5 ARG CA C 13 56.855 0.02 . 1 . . . A 5 ARG CA . 34019 1 49 . 1 1 5 5 ARG CB C 13 29.439 0.02 . 1 . . . A 5 ARG CB . 34019 1 50 . 1 1 5 5 ARG CG C 13 26.946 0.02 . 1 . . . A 5 ARG CG . 34019 1 51 . 1 1 5 5 ARG CD C 13 42.532 0.02 . 1 . . . A 5 ARG CD . 34019 1 52 . 1 1 5 5 ARG N N 15 118.123 0.02 . 1 . . . A 5 ARG N . 34019 1 53 . 1 1 6 6 HIS H H 1 7.432 0.002 . 1 . . . A 6 HIS H . 34019 1 54 . 1 1 6 6 HIS HA H 1 4.153 0.002 . 1 . . . A 6 HIS HA . 34019 1 55 . 1 1 6 6 HIS HB2 H 1 2.593 0.002 . 2 . . . A 6 HIS HB2 . 34019 1 56 . 1 1 6 6 HIS HB3 H 1 1.939 0.002 . 2 . . . A 6 HIS HB3 . 34019 1 57 . 1 1 6 6 HIS HD2 H 1 6.404 0.002 . 1 . . . A 6 HIS HD2 . 34019 1 58 . 1 1 6 6 HIS HE1 H 1 7.604 0.002 . 1 . . . A 6 HIS HE1 . 34019 1 59 . 1 1 6 6 HIS CA C 13 58.046 0.02 . 1 . . . A 6 HIS CA . 34019 1 60 . 1 1 6 6 HIS CB C 13 29.579 0.02 . 1 . . . A 6 HIS CB . 34019 1 61 . 1 1 6 6 HIS CD2 C 13 129.208 0.02 . 1 . . . A 6 HIS CD2 . 34019 1 62 . 1 1 6 6 HIS CE1 C 13 139.772 0.02 . 1 . . . A 6 HIS CE1 . 34019 1 63 . 1 1 6 6 HIS N N 15 115.868 0.02 . 1 . . . A 6 HIS N . 34019 1 64 . 1 1 7 7 HIS H H 1 7.672 0.002 . 1 . . . A 7 HIS H . 34019 1 65 . 1 1 7 7 HIS HA H 1 4.783 0.002 . 1 . . . A 7 HIS HA . 34019 1 66 . 1 1 7 7 HIS HB2 H 1 3.266 0.002 . 2 . . . A 7 HIS HB2 . 34019 1 67 . 1 1 7 7 HIS HB3 H 1 2.931 0.002 . 2 . . . A 7 HIS HB3 . 34019 1 68 . 1 1 7 7 HIS HD2 H 1 7.088 0.002 . 1 . . . A 7 HIS HD2 . 34019 1 69 . 1 1 7 7 HIS HE1 H 1 8.072 0.002 . 1 . . . A 7 HIS HE1 . 34019 1 70 . 1 1 7 7 HIS CA C 13 54.991 0.02 . 1 . . . A 7 HIS CA . 34019 1 71 . 1 1 7 7 HIS CB C 13 29.037 0.02 . 1 . . . A 7 HIS CB . 34019 1 72 . 1 1 7 7 HIS CD2 C 13 129.358 0.02 . 1 . . . A 7 HIS CD2 . 34019 1 73 . 1 1 7 7 HIS CE1 C 13 139.17 0.02 . 1 . . . A 7 HIS CE1 . 34019 1 74 . 1 1 7 7 HIS N N 15 115.399 0.02 . 1 . . . A 7 HIS N . 34019 1 75 . 1 1 8 8 SER H H 1 8.041 0.002 . 1 . . . A 8 SER H . 34019 1 76 . 1 1 8 8 SER HA H 1 4.432 0.002 . 1 . . . A 8 SER HA . 34019 1 77 . 1 1 8 8 SER HB2 H 1 3.856 0.002 . 2 . . . A 8 SER HB2 . 34019 1 78 . 1 1 8 8 SER HB3 H 1 3.856 0.002 . 2 . . . A 8 SER HB3 . 34019 1 79 . 1 1 8 8 SER CA C 13 59.019 0.02 . 1 . . . A 8 SER CA . 34019 1 80 . 1 1 8 8 SER CB C 13 63.702 0.02 . 1 . . . A 8 SER CB . 34019 1 81 . 1 1 9 9 GLY H H 1 8.614 0.002 . 1 . . . A 9 GLY H . 34019 1 82 . 1 1 9 9 GLY HA2 H 1 3.952 0.002 . 2 . . . A 9 GLY HA2 . 34019 1 83 . 1 1 9 9 GLY HA3 H 1 3.851 0.002 . 2 . . . A 9 GLY HA3 . 34019 1 84 . 1 1 9 9 GLY CA C 13 45.364 0.02 . 1 . . . A 9 GLY CA . 34019 1 85 . 1 1 9 9 GLY N N 15 110.852 0.02 . 1 . . . A 9 GLY N . 34019 1 86 . 1 1 10 10 TYR H H 1 8.151 0.002 . 1 . . . A 10 TYR H . 34019 1 87 . 1 1 10 10 TYR HA H 1 4.488 0.002 . 1 . . . A 10 TYR HA . 34019 1 88 . 1 1 10 10 TYR HB2 H 1 3.095 0.002 . 2 . . . A 10 TYR HB2 . 34019 1 89 . 1 1 10 10 TYR HB3 H 1 2.984 0.002 . 2 . . . A 10 TYR HB3 . 34019 1 90 . 1 1 10 10 TYR HD1 H 1 7.138 0.002 . 3 . . . A 10 TYR HD1 . 34019 1 91 . 1 1 10 10 TYR HD2 H 1 7.138 0.002 . 3 . . . A 10 TYR HD2 . 34019 1 92 . 1 1 10 10 TYR HE1 H 1 6.824 0.002 . 3 . . . A 10 TYR HE1 . 34019 1 93 . 1 1 10 10 TYR HE2 H 1 6.824 0.002 . 3 . . . A 10 TYR HE2 . 34019 1 94 . 1 1 10 10 TYR CA C 13 58.087 0.02 . 1 . . . A 10 TYR CA . 34019 1 95 . 1 1 10 10 TYR CB C 13 39.081 0.02 . 1 . . . A 10 TYR CB . 34019 1 96 . 1 1 10 10 TYR CD1 C 13 133.294 0.02 . 3 . . . A 10 TYR CD1 . 34019 1 97 . 1 1 10 10 TYR CD2 C 13 133.294 0.02 . 3 . . . A 10 TYR CD2 . 34019 1 98 . 1 1 10 10 TYR CE1 C 13 118.26 0.02 . 3 . . . A 10 TYR CE1 . 34019 1 99 . 1 1 10 10 TYR CE2 C 13 118.26 0.02 . 3 . . . A 10 TYR CE2 . 34019 1 100 . 1 1 10 10 TYR N N 15 120.786 0.02 . 1 . . . A 10 TYR N . 34019 1 101 . 1 1 11 11 NH2 N N 15 109.476 0.02 . 1 . . . A 11 NH2 N . 34019 1 102 . 1 1 11 11 NH2 HN1 H 1 7.677 0.02 . 2 . . . A 11 NH2 HN1 . 34019 1 103 . 1 1 11 11 NH2 HN2 H 1 7.203 0.02 . 2 . . . A 11 NH2 HN2 . 34019 1 stop_ save_