################################### # 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 52516 _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' . . . 52516 1 2 '2D 1H-13C HSQC' . . . 52516 1 3 '2D 1H-1H TOCSY' . . . 52516 1 4 '2D 1H-1H ROESY' . . . 52516 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 . . 52516 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 ARG H H 1 8.194 0.000 . 1 . . . . . 1 ARG H . 52516 1 2 . 1 . 1 1 1 ARG HA H 1 4.200 0.000 . 1 . . . . . 1 ARG HA . 52516 1 3 . 1 . 1 1 1 ARG HB2 H 1 1.677 0.001 . 1 . . . . . 1 ARG HB2 . 52516 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.569 0.005 . 1 . . . . . 1 ARG HG2 . 52516 1 5 . 1 . 1 1 1 ARG HD2 H 1 3.154 0.005 . 1 . . . . . 1 ARG HD2 . 52516 1 6 . 1 . 1 1 1 ARG CB C 13 30.725 0.000 . 1 . . . . . 1 ARG CB . 52516 1 7 . 1 . 1 1 1 ARG CG C 13 27.187 0.000 . 1 . . . . . 1 ARG CG . 52516 1 8 . 1 . 1 1 1 ARG CD C 13 43.393 0.000 . 1 . . . . . 1 ARG CD . 52516 1 9 . 1 . 1 1 1 ARG N N 15 126.237 0.000 . 1 . . . . . 1 ARG N . 52516 1 10 . 1 . 1 2 2 HIS H H 1 8.493 0.002 . 1 . . . . . 2 HIS H . 52516 1 11 . 1 . 1 2 2 HIS HA H 1 4.689 0.001 . 1 . . . . . 2 HIS HA . 52516 1 12 . 1 . 1 2 2 HIS HB2 H 1 3.145 0.005 . 2 . . . . . 2 HIS HB2 . 52516 1 13 . 1 . 1 2 2 HIS HB3 H 1 3.259 0.002 . 2 . . . . . 2 HIS HB3 . 52516 1 14 . 1 . 1 2 2 HIS CA C 13 55.084 0.000 . 1 . . . . . 2 HIS CA . 52516 1 15 . 1 . 1 2 2 HIS CB C 13 29.080 0.005 . 1 . . . . . 2 HIS CB . 52516 1 16 . 1 . 1 2 2 HIS N N 15 119.589 0.000 . 1 . . . . . 2 HIS N . 52516 1 17 . 1 . 1 3 3 ALA H H 1 8.242 0.002 . 1 . . . . . 3 ALA H . 52516 1 18 . 1 . 1 3 3 ALA HA H 1 4.276 0.001 . 1 . . . . . 3 ALA HA . 52516 1 19 . 1 . 1 3 3 ALA HB1 H 1 1.368 0.003 . 1 . . . . . 3 ALA HB1 . 52516 1 20 . 1 . 1 3 3 ALA HB2 H 1 1.368 0.003 . 1 . . . . . 3 ALA HB2 . 52516 1 21 . 1 . 1 3 3 ALA HB3 H 1 1.368 0.003 . 1 . . . . . 3 ALA HB3 . 52516 1 22 . 1 . 1 3 3 ALA CA C 13 52.624 0.000 . 1 . . . . . 3 ALA CA . 52516 1 23 . 1 . 1 3 3 ALA CB C 13 19.415 0.000 . 1 . . . . . 3 ALA CB . 52516 1 24 . 1 . 1 3 3 ALA N N 15 125.151 0.000 . 1 . . . . . 3 ALA N . 52516 1 25 . 1 . 1 4 4 ALA H H 1 8.233 0.001 . 1 . . . . . 4 ALA H . 52516 1 26 . 1 . 1 4 4 ALA HB1 H 1 1.328 0.002 . 1 . . . . . 4 ALA HB1 . 52516 1 27 . 1 . 1 4 4 ALA HB2 H 1 1.328 0.002 . 1 . . . . . 4 ALA HB2 . 52516 1 28 . 1 . 1 4 4 ALA HB3 H 1 1.328 0.002 . 1 . . . . . 4 ALA HB3 . 52516 1 29 . 1 . 1 4 4 ALA CB C 13 19.163 0.000 . 1 . . . . . 4 ALA CB . 52516 1 30 . 1 . 1 4 4 ALA N N 15 123.431 0.000 . 1 . . . . . 4 ALA N . 52516 1 31 . 1 . 1 5 5 LEU H H 1 8.009 0.001 . 1 . . . . . 5 LEU H . 52516 1 32 . 1 . 1 5 5 LEU HA H 1 4.230 0.000 . 1 . . . . . 5 LEU HA . 52516 1 33 . 1 . 1 5 5 LEU HB2 H 1 1.420 0.001 . 2 . . . . . 5 LEU HB2 . 52516 1 34 . 1 . 1 5 5 LEU HB3 H 1 1.512 0.000 . 2 . . . . . 5 LEU HB3 . 52516 1 35 . 1 . 1 5 5 LEU HD11 H 1 0.838 0.001 . 1 . . . . . 5 LEU HD11 . 52516 1 36 . 1 . 1 5 5 LEU HD12 H 1 0.838 0.001 . 1 . . . . . 5 LEU HD12 . 52516 1 37 . 1 . 1 5 5 LEU HD13 H 1 0.838 0.001 . 1 . . . . . 5 LEU HD13 . 52516 1 38 . 1 . 1 5 5 LEU CB C 13 42.491 0.001 . 1 . . . . . 5 LEU CB . 52516 1 39 . 1 . 1 5 5 LEU CD1 C 13 23.723 0.000 . 1 . . . . . 5 LEU CD1 . 52516 1 40 . 1 . 1 5 5 LEU N N 15 120.888 0.000 . 1 . . . . . 5 LEU N . 52516 1 41 . 1 . 1 6 6 TYR H H 1 7.957 0.001 . 1 . . . . . 6 TYR H . 52516 1 42 . 1 . 1 6 6 TYR HA H 1 4.537 0.001 . 1 . . . . . 6 TYR HA . 52516 1 43 . 1 . 1 6 6 TYR HB2 H 1 2.806 0.000 . 1 . . . . . 6 TYR HB2 . 52516 1 44 . 1 . 1 6 6 TYR CA C 13 57.776 0.000 . 1 . . . . . 6 TYR CA . 52516 1 45 . 1 . 1 6 6 TYR CB C 13 39.700 0.000 . 1 . . . . . 6 TYR CB . 52516 1 46 . 1 . 1 6 6 TYR N N 15 120.798 0.000 . 1 . . . . . 6 TYR N . 52516 1 47 . 1 . 1 7 7 GLN H H 1 8.065 0.001 . 1 . . . . . 7 GLN H . 52516 1 48 . 1 . 1 7 7 GLN HA H 1 4.250 0.002 . 1 . . . . . 7 GLN HA . 52516 1 49 . 1 . 1 7 7 GLN HB2 H 1 2.031 0.001 . 2 . . . . . 7 GLN HB2 . 52516 1 50 . 1 . 1 7 7 GLN HB3 H 1 1.905 0.002 . 2 . . . . . 7 GLN HB3 . 52516 1 51 . 1 . 1 7 7 GLN HG2 H 1 2.246 0.001 . 1 . . . . . 7 GLN HG2 . 52516 1 52 . 1 . 1 7 7 GLN CA C 13 55.798 0.000 . 1 . . . . . 7 GLN CA . 52516 1 53 . 1 . 1 7 7 GLN CB C 13 29.628 0.002 . 1 . . . . . 7 GLN CB . 52516 1 54 . 1 . 1 7 7 GLN CG C 13 33.820 0.000 . 1 . . . . . 7 GLN CG . 52516 1 55 . 1 . 1 7 7 GLN N N 15 121.860 0.000 . 1 . . . . . 7 GLN N . 52516 1 56 . 1 . 1 8 8 ARG H H 1 8.155 0.001 . 1 . . . . . 8 ARG H . 52516 1 57 . 1 . 1 8 8 ARG HA H 1 4.227 0.000 . 1 . . . . . 8 ARG HA . 52516 1 58 . 1 . 1 8 8 ARG HB2 H 1 1.713 0.002 . 2 . . . . . 8 ARG HB2 . 52516 1 59 . 1 . 1 8 8 ARG HB3 H 1 1.772 0.000 . 2 . . . . . 8 ARG HB3 . 52516 1 60 . 1 . 1 8 8 ARG CA C 13 55.569 0.000 . 1 . . . . . 8 ARG CA . 52516 1 61 . 1 . 1 8 8 ARG CB C 13 30.725 0.000 . 1 . . . . . 8 ARG CB . 52516 1 62 . 1 . 1 8 8 ARG N N 15 121.739 0.000 . 1 . . . . . 8 ARG N . 52516 1 63 . 1 . 1 9 9 SER H H 1 8.089 0.001 . 1 . . . . . 9 SER H . 52516 1 64 . 1 . 1 9 9 SER HA H 1 4.356 0.003 . 1 . . . . . 9 SER HA . 52516 1 65 . 1 . 1 9 9 SER HB2 H 1 3.734 0.005 . 1 . . . . . 9 SER HB2 . 52516 1 66 . 1 . 1 9 9 SER CA C 13 58.354 0.000 . 1 . . . . . 9 SER CA . 52516 1 67 . 1 . 1 9 9 SER CB C 13 63.903 0.000 . 1 . . . . . 9 SER CB . 52516 1 68 . 1 . 1 9 9 SER N N 15 115.968 0.000 . 1 . . . . . 9 SER N . 52516 1 69 . 1 . 1 10 10 PHE H H 1 8.043 0.002 . 1 . . . . . 10 PHE H . 52516 1 70 . 1 . 1 10 10 PHE HA H 1 4.512 0.000 . 1 . . . . . 10 PHE HA . 52516 1 71 . 1 . 1 10 10 PHE HB2 H 1 2.988 0.001 . 2 . . . . . 10 PHE HB2 . 52516 1 72 . 1 . 1 10 10 PHE HB3 H 1 2.877 0.002 . 2 . . . . . 10 PHE HB3 . 52516 1 73 . 1 . 1 10 10 PHE CB C 13 39.582 0.003 . 1 . . . . . 10 PHE CB . 52516 1 74 . 1 . 1 10 10 PHE N N 15 121.573 0.000 . 1 . . . . . 10 PHE N . 52516 1 75 . 1 . 1 11 11 PHE H H 1 7.955 0.003 . 1 . . . . . 11 PHE H . 52516 1 76 . 1 . 1 11 11 PHE HA H 1 4.436 0.000 . 1 . . . . . 11 PHE HA . 52516 1 77 . 1 . 1 11 11 PHE HB2 H 1 3.027 0.001 . 2 . . . . . 11 PHE HB2 . 52516 1 78 . 1 . 1 11 11 PHE HB3 H 1 2.936 0.001 . 2 . . . . . 11 PHE HB3 . 52516 1 79 . 1 . 1 11 11 PHE CA C 13 57.776 0.000 . 1 . . . . . 11 PHE CA . 52516 1 80 . 1 . 1 11 11 PHE CB C 13 38.667 0.000 . 1 . . . . . 11 PHE CB . 52516 1 81 . 1 . 1 11 11 PHE N N 15 120.046 0.000 . 1 . . . . . 11 PHE N . 52516 1 82 . 1 . 1 12 12 HIS H H 1 8.084 0.002 . 1 . . . . . 12 HIS H . 52516 1 83 . 1 . 1 12 12 HIS HA H 1 4.540 0.000 . 1 . . . . . 12 HIS HA . 52516 1 84 . 1 . 1 12 12 HIS HB2 H 1 3.005 0.001 . 2 . . . . . 12 HIS HB2 . 52516 1 85 . 1 . 1 12 12 HIS HB3 H 1 3.111 0.001 . 2 . . . . . 12 HIS HB3 . 52516 1 86 . 1 . 1 12 12 HIS CB C 13 28.949 0.000 . 1 . . . . . 12 HIS CB . 52516 1 87 . 1 . 1 12 12 HIS N N 15 120.204 0.000 . 1 . . . . . 12 HIS N . 52516 1 88 . 1 . 1 13 13 TRP H H 1 7.998 0.001 . 1 . . . . . 13 TRP H . 52516 1 89 . 1 . 1 13 13 TRP HA H 1 4.580 0.001 . 1 . . . . . 13 TRP HA . 52516 1 90 . 1 . 1 13 13 TRP HB2 H 1 3.129 0.000 . 1 . . . . . 13 TRP HB2 . 52516 1 91 . 1 . 1 13 13 TRP CA C 13 57.450 0.000 . 1 . . . . . 13 TRP CA . 52516 1 92 . 1 . 1 13 13 TRP CB C 13 30.014 0.000 . 1 . . . . . 13 TRP CB . 52516 1 93 . 1 . 1 13 13 TRP N N 15 122.584 0.000 . 1 . . . . . 13 TRP N . 52516 1 94 . 1 . 1 14 14 SER H H 1 8.014 0.002 . 1 . . . . . 14 SER H . 52516 1 95 . 1 . 1 14 14 SER HA H 1 4.311 0.002 . 1 . . . . . 14 SER HA . 52516 1 96 . 1 . 1 14 14 SER HB2 H 1 3.695 0.002 . 1 . . . . . 14 SER HB2 . 52516 1 97 . 1 . 1 14 14 SER CA C 13 58.289 0.000 . 1 . . . . . 14 SER CA . 52516 1 98 . 1 . 1 14 14 SER CB C 13 63.957 0.000 . 1 . . . . . 14 SER CB . 52516 1 99 . 1 . 1 14 14 SER N N 15 117.105 0.000 . 1 . . . . . 14 SER N . 52516 1 100 . 1 . 1 15 15 PHE H H 1 7.893 0.001 . 1 . . . . . 15 PHE H . 52516 1 101 . 1 . 1 15 15 PHE HA H 1 4.506 0.000 . 1 . . . . . 15 PHE HA . 52516 1 102 . 1 . 1 15 15 PHE HB2 H 1 2.940 0.001 . 2 . . . . . 15 PHE HB2 . 52516 1 103 . 1 . 1 15 15 PHE HB3 H 1 3.100 0.001 . 2 . . . . . 15 PHE HB3 . 52516 1 104 . 1 . 1 15 15 PHE CB C 13 39.326 0.001 . 1 . . . . . 15 PHE CB . 52516 1 105 . 1 . 1 15 15 PHE N N 15 121.002 0.000 . 1 . . . . . 15 PHE N . 52516 1 106 . 1 . 1 16 16 ASP H H 1 8.113 0.006 . 1 . . . . . 16 ASP H . 52516 1 107 . 1 . 1 16 16 ASP HA H 1 4.520 0.001 . 1 . . . . . 16 ASP HA . 52516 1 108 . 1 . 1 16 16 ASP HB2 H 1 2.621 0.002 . 1 . . . . . 16 ASP HB2 . 52516 1 109 . 1 . 1 16 16 ASP CA C 13 54.098 0.000 . 1 . . . . . 16 ASP CA . 52516 1 110 . 1 . 1 16 16 ASP CB C 13 40.589 0.000 . 1 . . . . . 16 ASP CB . 52516 1 111 . 1 . 1 16 16 ASP N N 15 120.205 0.000 . 1 . . . . . 16 ASP N . 52516 1 112 . 1 . 1 17 17 HIS H H 1 8.141 0.004 . 1 . . . . . 17 HIS H . 52516 1 113 . 1 . 1 17 17 HIS HA H 1 4.652 0.005 . 1 . . . . . 17 HIS HA . 52516 1 114 . 1 . 1 17 17 HIS HB2 H 1 3.107 0.001 . 2 . . . . . 17 HIS HB2 . 52516 1 115 . 1 . 1 17 17 HIS HB3 H 1 3.266 0.000 . 2 . . . . . 17 HIS HB3 . 52516 1 116 . 1 . 1 17 17 HIS CA C 13 55.343 0.000 . 1 . . . . . 17 HIS CA . 52516 1 117 . 1 . 1 17 17 HIS CB C 13 28.958 0.000 . 1 . . . . . 17 HIS CB . 52516 1 118 . 1 . 1 17 17 HIS N N 15 118.337 0.000 . 1 . . . . . 17 HIS N . 52516 1 119 . 1 . 1 18 18 SER H H 1 8.280 0.002 . 1 . . . . . 18 SER H . 52516 1 120 . 1 . 1 18 18 SER HA H 1 4.412 0.004 . 1 . . . . . 18 SER HA . 52516 1 121 . 1 . 1 18 18 SER HB2 H 1 3.850 0.001 . 1 . . . . . 18 SER HB2 . 52516 1 122 . 1 . 1 18 18 SER CA C 13 58.761 0.000 . 1 . . . . . 18 SER CA . 52516 1 123 . 1 . 1 18 18 SER CB C 13 64.019 0.000 . 1 . . . . . 18 SER CB . 52516 1 124 . 1 . 1 18 18 SER N N 15 117.239 0.000 . 1 . . . . . 18 SER N . 52516 1 125 . 1 . 1 19 19 LEU H H 1 7.872 0.005 . 1 . . . . . 19 LEU H . 52516 1 126 . 1 . 1 19 19 LEU HA H 1 4.229 0.000 . 1 . . . . . 19 LEU HA . 52516 1 127 . 1 . 1 19 19 LEU HB2 H 1 1.587 0.001 . 1 . . . . . 19 LEU HB2 . 52516 1 128 . 1 . 1 19 19 LEU HD11 H 1 0.865 0.003 . 1 . . . . . 19 LEU HD11 . 52516 1 129 . 1 . 1 19 19 LEU HD12 H 1 0.865 0.003 . 1 . . . . . 19 LEU HD12 . 52516 1 130 . 1 . 1 19 19 LEU HD13 H 1 0.865 0.003 . 1 . . . . . 19 LEU HD13 . 52516 1 131 . 1 . 1 19 19 LEU CB C 13 43.352 0.000 . 1 . . . . . 19 LEU CB . 52516 1 132 . 1 . 1 19 19 LEU CD1 C 13 24.772 0.000 . 1 . . . . . 19 LEU CD1 . 52516 1 133 . 1 . 1 19 19 LEU N N 15 128.780 0.000 . 1 . . . . . 19 LEU N . 52516 1 stop_ save_