################################### # 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 52515 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Small hydrophobic protein 1-34 in DHPC' _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' . . . 52515 1 2 '2D 1H-13C HSQC' . . . 52515 1 3 '2D 1H-1H TOCSY' . . . 52515 1 4 '2D 1H-1H ROESY' . . . 52515 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 1 $software_1 . . 52515 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 1 1 PRO HA H 1 4.242 0.000 . 1 . . . . . 1 PRO HA . 52515 1 2 . 1 . 1 1 1 PRO CA C 13 61.759 0.000 . 1 . . . . . 1 PRO CA . 52515 1 3 . 1 . 1 2 2 ALA HA H 1 4.357 0.000 . 1 . . . . . 2 ALA HA . 52515 1 4 . 1 . 1 2 2 ALA CA C 13 52.556 0.000 . 1 . . . . . 2 ALA CA . 52515 1 5 . 1 . 1 3 3 ILE H H 1 8.383 0.001 . 1 . . . . . 3 ILE H . 52515 1 6 . 1 . 1 3 3 ILE HA H 1 4.122 0.000 . 1 . . . . . 3 ILE HA . 52515 1 7 . 1 . 1 3 3 ILE HB H 1 1.802 0.002 . 1 . . . . . 3 ILE HB . 52515 1 8 . 1 . 1 3 3 ILE HG21 H 1 0.876 0.002 . 1 . . . . . 3 ILE HG21 . 52515 1 9 . 1 . 1 3 3 ILE HG22 H 1 0.876 0.002 . 1 . . . . . 3 ILE HG22 . 52515 1 10 . 1 . 1 3 3 ILE HG23 H 1 0.876 0.002 . 1 . . . . . 3 ILE HG23 . 52515 1 11 . 1 . 1 3 3 ILE CB C 13 38.781 0.000 . 1 . . . . . 3 ILE CB . 52515 1 12 . 1 . 1 3 3 ILE CG2 C 13 17.380 0.000 . 1 . . . . . 3 ILE CG2 . 52515 1 13 . 1 . 1 3 3 ILE N N 15 121.447 0.000 . 1 . . . . . 3 ILE N . 52515 1 14 . 1 . 1 4 4 GLN H H 1 8.632 0.000 . 1 . . . . . 4 GLN H . 52515 1 15 . 1 . 1 4 4 GLN HA H 1 4.612 0.001 . 1 . . . . . 4 GLN HA . 52515 1 16 . 1 . 1 4 4 GLN HB2 H 1 2.059 0.002 . 2 . . . . . 4 GLN HB2 . 52515 1 17 . 1 . 1 4 4 GLN HB3 H 1 1.912 0.003 . 2 . . . . . 4 GLN HB3 . 52515 1 18 . 1 . 1 4 4 GLN HG2 H 1 2.370 0.001 . 1 . . . . . 4 GLN HG2 . 52515 1 19 . 1 . 1 4 4 GLN CA C 13 53.370 0.000 . 1 . . . . . 4 GLN CA . 52515 1 20 . 1 . 1 4 4 GLN CB C 13 28.966 0.000 . 1 . . . . . 4 GLN CB . 52515 1 21 . 1 . 1 4 4 GLN CG C 13 33.383 0.000 . 1 . . . . . 4 GLN CG . 52515 1 22 . 1 . 1 4 4 GLN N N 15 127.076 0.000 . 1 . . . . . 4 GLN N . 52515 1 23 . 1 . 1 5 5 PRO HA H 1 4.374 0.000 . 1 . . . . . 5 PRO HA . 52515 1 24 . 1 . 1 5 5 PRO CA C 13 62.215 0.000 . 1 . . . . . 5 PRO CA . 52515 1 25 . 1 . 1 6 6 PRO HA H 1 4.355 0.000 . 1 . . . . . 6 PRO HA . 52515 1 26 . 1 . 1 6 6 PRO CA C 13 62.807 0.000 . 1 . . . . . 6 PRO CA . 52515 1 27 . 1 . 1 7 7 LEU H H 1 8.313 0.001 . 1 . . . . . 7 LEU H . 52515 1 28 . 1 . 1 7 7 LEU HA H 1 4.203 0.003 . 1 . . . . . 7 LEU HA . 52515 1 29 . 1 . 1 7 7 LEU HB2 H 1 1.540 0.000 . 2 . . . . . 7 LEU HB2 . 52515 1 30 . 1 . 1 7 7 LEU HB3 H 1 1.429 0.000 . 2 . . . . . 7 LEU HB3 . 52515 1 31 . 1 . 1 7 7 LEU CA C 13 55.442 0.000 . 1 . . . . . 7 LEU CA . 52515 1 32 . 1 . 1 7 7 LEU N N 15 122.158 0.000 . 1 . . . . . 7 LEU N . 52515 1 33 . 1 . 1 8 8 TYR H H 1 8.088 0.000 . 1 . . . . . 8 TYR H . 52515 1 34 . 1 . 1 8 8 TYR HA H 1 4.548 0.002 . 1 . . . . . 8 TYR HA . 52515 1 35 . 1 . 1 8 8 TYR HB2 H 1 3.025 0.003 . 2 . . . . . 8 TYR HB2 . 52515 1 36 . 1 . 1 8 8 TYR HB3 H 1 2.949 0.002 . 2 . . . . . 8 TYR HB3 . 52515 1 37 . 1 . 1 8 8 TYR CA C 13 57.480 0.000 . 1 . . . . . 8 TYR CA . 52515 1 38 . 1 . 1 8 8 TYR CB C 13 38.471 0.001 . 1 . . . . . 8 TYR CB . 52515 1 39 . 1 . 1 8 8 TYR N N 15 120.005 0.000 . 1 . . . . . 8 TYR N . 52515 1 40 . 1 . 1 9 9 LEU H H 1 8.104 0.000 . 1 . . . . . 9 LEU H . 52515 1 41 . 1 . 1 9 9 LEU HA H 1 4.329 0.002 . 1 . . . . . 9 LEU HA . 52515 1 42 . 1 . 1 9 9 LEU HB2 H 1 1.556 0.000 . 2 . . . . . 9 LEU HB2 . 52515 1 43 . 1 . 1 9 9 LEU HB3 H 1 1.441 0.000 . 2 . . . . . 9 LEU HB3 . 52515 1 44 . 1 . 1 9 9 LEU CA C 13 55.043 0.000 . 1 . . . . . 9 LEU CA . 52515 1 45 . 1 . 1 9 9 LEU N N 15 123.705 0.000 . 1 . . . . . 9 LEU N . 52515 1 46 . 1 . 1 10 10 THR H H 1 7.997 0.002 . 1 . . . . . 10 THR H . 52515 1 47 . 1 . 1 10 10 THR HA H 1 4.120 0.002 . 1 . . . . . 10 THR HA . 52515 1 48 . 1 . 1 10 10 THR HB H 1 4.120 0.000 . 1 . . . . . 10 THR HB . 52515 1 49 . 1 . 1 10 10 THR HG21 H 1 1.112 0.002 . 1 . . . . . 10 THR HG21 . 52515 1 50 . 1 . 1 10 10 THR HG22 H 1 1.112 0.002 . 1 . . . . . 10 THR HG22 . 52515 1 51 . 1 . 1 10 10 THR HG23 H 1 1.112 0.002 . 1 . . . . . 10 THR HG23 . 52515 1 52 . 1 . 1 10 10 THR CA C 13 60.912 0.000 . 1 . . . . . 10 THR CA . 52515 1 53 . 1 . 1 10 10 THR CB C 13 69.918 0.000 . 1 . . . . . 10 THR CB . 52515 1 54 . 1 . 1 10 10 THR CG2 C 13 21.404 0.000 . 1 . . . . . 10 THR CG2 . 52515 1 55 . 1 . 1 10 10 THR N N 15 114.577 0.000 . 1 . . . . . 10 THR N . 52515 1 56 . 1 . 1 11 11 PHE H H 1 8.229 0.001 . 1 . . . . . 11 PHE H . 52515 1 57 . 1 . 1 11 11 PHE HA H 1 4.618 0.001 . 1 . . . . . 11 PHE HA . 52515 1 58 . 1 . 1 11 11 PHE HB2 H 1 3.172 0.002 . 2 . . . . . 11 PHE HB2 . 52515 1 59 . 1 . 1 11 11 PHE HB3 H 1 3.002 0.003 . 2 . . . . . 11 PHE HB3 . 52515 1 60 . 1 . 1 11 11 PHE CA C 13 57.392 0.000 . 1 . . . . . 11 PHE CA . 52515 1 61 . 1 . 1 11 11 PHE CB C 13 39.799 0.002 . 1 . . . . . 11 PHE CB . 52515 1 62 . 1 . 1 11 11 PHE N N 15 122.861 0.000 . 1 . . . . . 11 PHE N . 52515 1 stop_ save_