################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7011 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7011 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 LYS H H 1 7.645 0.02 . 1 . . . . . . . . 7011 1 2 . 1 1 1 1 LYS HA H 1 4.089 0.02 . 1 . . . . . . . . 7011 1 3 . 1 1 1 1 LYS HB2 H 1 1.969 0.02 . 2 . . . . . . . . 7011 1 4 . 1 1 1 1 LYS HG2 H 1 1.513 0.02 . 2 . . . . . . . . 7011 1 5 . 1 1 1 1 LYS HE2 H 1 3.059 0.02 . 2 . . . . . . . . 7011 1 6 . 1 1 1 1 LYS CA C 13 55.578 0.4 . 1 . . . . . . . . 7011 1 7 . 1 1 1 1 LYS CB C 13 33.279 0.4 . 1 . . . . . . . . 7011 1 8 . 1 1 1 1 LYS CG C 13 23.999 0.4 . 1 . . . . . . . . 7011 1 9 . 1 1 1 1 LYS CD C 13 29.027 0.4 . 1 . . . . . . . . 7011 1 10 . 1 1 1 1 LYS CE C 13 41.676 0.4 . 1 . . . . . . . . 7011 1 11 . 1 1 2 2 MET H H 1 8.683 0.02 . 1 . . . . . . . . 7011 1 12 . 1 1 2 2 MET HA H 1 4.621 0.02 . 1 . . . . . . . . 7011 1 13 . 1 1 2 2 MET HB2 H 1 2.084 0.02 . 1 . . . . . . . . 7011 1 14 . 1 1 2 2 MET HB3 H 1 2.122 0.02 . 1 . . . . . . . . 7011 1 15 . 1 1 2 2 MET HG2 H 1 2.629 0.02 . 1 . . . . . . . . 7011 1 16 . 1 1 2 2 MET CA C 13 55.678 0.4 . 1 . . . . . . . . 7011 1 17 . 1 1 2 2 MET CB C 13 33.100 0.4 . 1 . . . . . . . . 7011 1 18 . 1 1 2 2 MET CG C 13 31.835 0.4 . 1 . . . . . . . . 7011 1 19 . 1 1 3 3 VAL H H 1 8.085 0.02 . 1 . . . . . . . . 7011 1 20 . 1 1 3 3 VAL HA H 1 4.152 0.02 . 1 . . . . . . . . 7011 1 21 . 1 1 3 3 VAL HB H 1 2.092 0.02 . 1 . . . . . . . . 7011 1 22 . 1 1 3 3 VAL HG21 H 1 0.964 0.02 . 1 . . . . . . . . 7011 1 23 . 1 1 3 3 VAL HG22 H 1 0.964 0.02 . 1 . . . . . . . . 7011 1 24 . 1 1 3 3 VAL HG23 H 1 0.964 0.02 . 1 . . . . . . . . 7011 1 25 . 1 1 3 3 VAL CA C 13 62.242 0.4 . 1 . . . . . . . . 7011 1 26 . 1 1 3 3 VAL CB C 13 33.247 0.4 . 1 . . . . . . . . 7011 1 27 . 1 1 3 3 VAL CG1 C 13 20.800 0.4 . 1 . . . . . . . . 7011 1 28 . 1 1 3 3 VAL CG2 C 13 20.191 0.4 . 1 . . . . . . . . 7011 1 29 . 1 1 4 4 ASN H H 1 8.039 0.02 . 1 . . . . . . . . 7011 1 30 . 1 1 4 4 ASN HA H 1 4.713 0.02 . 1 . . . . . . . . 7011 1 31 . 1 1 4 4 ASN HB2 H 1 2.844 0.02 . 2 . . . . . . . . 7011 1 32 . 1 1 4 4 ASN HB3 H 1 2.962 0.02 . 2 . . . . . . . . 7011 1 33 . 1 1 4 4 ASN HD21 H 1 7.482 0.02 . 2 . . . . . . . . 7011 1 34 . 1 1 4 4 ASN HD22 H 1 6.656 0.02 . 2 . . . . . . . . 7011 1 35 . 1 1 4 4 ASN CA C 13 53.250 0.4 . 1 . . . . . . . . 7011 1 36 . 1 1 4 4 ASN CB C 13 38.435 0.4 . 1 . . . . . . . . 7011 1 37 . 1 1 5 5 GLU H H 1 8.464 0.02 . 1 . . . . . . . . 7011 1 38 . 1 1 5 5 GLU HA H 1 4.102 0.02 . 1 . . . . . . . . 7011 1 39 . 1 1 5 5 GLU HB2 H 1 2.145 0.02 . 2 . . . . . . . . 7011 1 40 . 1 1 5 5 GLU HG2 H 1 2.533 0.02 . 2 . . . . . . . . 7011 1 41 . 1 1 5 5 GLU CA C 13 58.255 0.4 . 1 . . . . . . . . 7011 1 42 . 1 1 5 5 GLU CB C 13 28.050 0.4 . 1 . . . . . . . . 7011 1 43 . 1 1 5 5 GLU CG C 13 32.689 0.4 . 1 . . . . . . . . 7011 1 44 . 1 1 6 6 ALA H H 1 8.125 0.02 . 1 . . . . . . . . 7011 1 45 . 1 1 6 6 ALA HA H 1 4.165 0.02 . 1 . . . . . . . . 7011 1 46 . 1 1 6 6 ALA HB1 H 1 1.479 0.02 . 1 . . . . . . . . 7011 1 47 . 1 1 6 6 ALA HB2 H 1 1.479 0.02 . 1 . . . . . . . . 7011 1 48 . 1 1 6 6 ALA HB3 H 1 1.479 0.02 . 1 . . . . . . . . 7011 1 49 . 1 1 6 6 ALA CA C 13 54.570 0.4 . 1 . . . . . . . . 7011 1 50 . 1 1 6 6 ALA CB C 13 17.871 0.4 . 1 . . . . . . . . 7011 1 51 . 1 1 7 7 LEU H H 1 7.621 0.02 . 1 . . . . . . . . 7011 1 52 . 1 1 7 7 LEU HA H 1 4.229 0.02 . 1 . . . . . . . . 7011 1 53 . 1 1 7 7 LEU HB2 H 1 1.802 0.02 . 2 . . . . . . . . 7011 1 54 . 1 1 7 7 LEU HG H 1 1.652 0.02 . 1 . . . . . . . . 7011 1 55 . 1 1 7 7 LEU HD21 H 1 0.901 0.02 . 2 . . . . . . . . 7011 1 56 . 1 1 7 7 LEU HD22 H 1 0.901 0.02 . 2 . . . . . . . . 7011 1 57 . 1 1 7 7 LEU HD23 H 1 0.901 0.02 . 2 . . . . . . . . 7011 1 58 . 1 1 7 7 LEU CA C 13 56.906 0.4 . 1 . . . . . . . . 7011 1 59 . 1 1 7 7 LEU CB C 13 41.976 0.4 . 1 . . . . . . . . 7011 1 60 . 1 1 7 7 LEU CG C 13 27.277 0.4 . 1 . . . . . . . . 7011 1 61 . 1 1 7 7 LEU CD1 C 13 22.933 0.4 . 1 . . . . . . . . 7011 1 62 . 1 1 7 7 LEU CD2 C 13 24.609 0.4 . 1 . . . . . . . . 7011 1 63 . 1 1 8 8 VAL H H 1 7.593 0.02 . 1 . . . . . . . . 7011 1 64 . 1 1 8 8 VAL HA H 1 3.896 0.02 . 1 . . . . . . . . 7011 1 65 . 1 1 8 8 VAL HB H 1 2.179 0.02 . 1 . . . . . . . . 7011 1 66 . 1 1 8 8 VAL HG11 H 1 0.975 0.02 . 2 . . . . . . . . 7011 1 67 . 1 1 8 8 VAL HG12 H 1 0.975 0.02 . 2 . . . . . . . . 7011 1 68 . 1 1 8 8 VAL HG13 H 1 0.975 0.02 . 2 . . . . . . . . 7011 1 69 . 1 1 8 8 VAL HG21 H 1 1.018 0.02 . 2 . . . . . . . . 7011 1 70 . 1 1 8 8 VAL HG22 H 1 1.018 0.02 . 2 . . . . . . . . 7011 1 71 . 1 1 8 8 VAL HG23 H 1 1.018 0.02 . 2 . . . . . . . . 7011 1 72 . 1 1 8 8 VAL CA C 13 64.828 0.4 . 1 . . . . . . . . 7011 1 73 . 1 1 8 8 VAL CB C 13 32.074 0.4 . 1 . . . . . . . . 7011 1 74 . 1 1 8 8 VAL CG1 C 13 21.257 0.4 . 1 . . . . . . . . 7011 1 75 . 1 1 8 8 VAL CG2 C 13 20.800 0.4 . 1 . . . . . . . . 7011 1 76 . 1 1 9 9 ARG H H 1 8.093 0.02 . 1 . . . . . . . . 7011 1 77 . 1 1 9 9 ARG HA H 1 4.194 0.02 . 1 . . . . . . . . 7011 1 78 . 1 1 9 9 ARG HB2 H 1 1.921 0.02 . 2 . . . . . . . . 7011 1 79 . 1 1 9 9 ARG HB3 H 1 1.964 0.02 . 2 . . . . . . . . 7011 1 80 . 1 1 9 9 ARG HG2 H 1 1.716 0.02 . 2 . . . . . . . . 7011 1 81 . 1 1 9 9 ARG HG3 H 1 1.813 0.02 . 2 . . . . . . . . 7011 1 82 . 1 1 9 9 ARG HD2 H 1 3.230 0.02 . 2 . . . . . . . . 7011 1 83 . 1 1 9 9 ARG CA C 13 57.825 0.4 . 1 . . . . . . . . 7011 1 84 . 1 1 9 9 ARG CB C 13 30.098 0.4 . 1 . . . . . . . . 7011 1 85 . 1 1 9 9 ARG CG C 13 27.446 0.4 . 1 . . . . . . . . 7011 1 86 . 1 1 9 9 ARG CD C 13 43.080 0.4 . 1 . . . . . . . . 7011 1 87 . 1 1 10 10 GLN H H 1 7.904 0.02 . 1 . . . . . . . . 7011 1 88 . 1 1 10 10 GLN HA H 1 4.304 0.02 . 1 . . . . . . . . 7011 1 89 . 1 1 10 10 GLN HB2 H 1 2.253 0.02 . 2 . . . . . . . . 7011 1 90 . 1 1 10 10 GLN HB3 H 1 2.146 0.02 . 2 . . . . . . . . 7011 1 91 . 1 1 10 10 GLN HG2 H 1 2.510 0.02 . 2 . . . . . . . . 7011 1 92 . 1 1 10 10 GLN HG3 H 1 2.447 0.02 . 2 . . . . . . . . 7011 1 93 . 1 1 10 10 GLN HE21 H 1 7.282 0.02 . 1 . . . . . . . . 7011 1 94 . 1 1 10 10 GLN HE22 H 1 6.591 0.02 . 1 . . . . . . . . 7011 1 95 . 1 1 10 10 GLN CA C 13 56.668 0.4 . 1 . . . . . . . . 7011 1 96 . 1 1 10 10 GLN CB C 13 29.331 0.4 . 1 . . . . . . . . 7011 1 97 . 1 1 10 10 GLN CG C 13 33.902 0.4 . 1 . . . . . . . . 7011 1 98 . 1 1 11 11 GLY H H 1 8.079 0.02 . 1 . . . . . . . . 7011 1 99 . 1 1 11 11 GLY HA2 H 1 3.996 0.02 . 2 . . . . . . . . 7011 1 100 . 1 1 11 11 GLY HA3 H 1 4.007 0.02 . 2 . . . . . . . . 7011 1 101 . 1 1 11 11 GLY CA C 13 45.456 0.02 . 1 . . . . . . . . 7011 1 102 . 1 1 12 12 LEU H H 1 7.775 0.02 . 1 . . . . . . . . 7011 1 103 . 1 1 12 12 LEU HA H 1 4.445 0.02 . 1 . . . . . . . . 7011 1 104 . 1 1 12 12 LEU HB2 H 1 1.684 0.02 . 2 . . . . . . . . 7011 1 105 . 1 1 12 12 LEU HD21 H 1 0.921 0.02 . 2 . . . . . . . . 7011 1 106 . 1 1 12 12 LEU HD22 H 1 0.921 0.02 . 2 . . . . . . . . 7011 1 107 . 1 1 12 12 LEU HD23 H 1 0.921 0.02 . 2 . . . . . . . . 7011 1 108 . 1 1 12 12 LEU CA C 13 54.926 0.4 . 1 . . . . . . . . 7011 1 109 . 1 1 12 12 LEU CB C 13 42.586 0.4 . 1 . . . . . . . . 7011 1 110 . 1 1 12 12 LEU CG C 13 26.894 0.4 . 1 . . . . . . . . 7011 1 111 . 1 1 12 12 LEU CD1 C 13 22.780 0.4 . 1 . . . . . . . . 7011 1 112 . 1 1 12 12 LEU CD2 C 13 24.761 0.4 . 1 . . . . . . . . 7011 1 113 . 1 1 13 13 ALA H H 1 7.802 0.02 . 1 . . . . . . . . 7011 1 114 . 1 1 13 13 ALA HA H 1 4.394 0.02 . 1 . . . . . . . . 7011 1 115 . 1 1 13 13 ALA HB1 H 1 1.449 0.02 . 1 . . . . . . . . 7011 1 116 . 1 1 13 13 ALA HB2 H 1 1.449 0.02 . 1 . . . . . . . . 7011 1 117 . 1 1 13 13 ALA HB3 H 1 1.449 0.02 . 1 . . . . . . . . 7011 1 118 . 1 1 13 13 ALA CA C 13 51.270 0.4 . 1 . . . . . . . . 7011 1 119 . 1 1 13 13 ALA CB C 13 18.884 0.4 . 1 . . . . . . . . 7011 1 stop_ save_