################################### # 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 31066 _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-1H TOCSY' . . . 31066 1 2 '2D 1H-1H NOESY' . . . 31066 1 3 '2D 1H-13C HSQC aliphatic' . . . 31066 1 4 '2D 1H-15N HSQC' . . . 31066 1 5 '2D 1H-1H TOCSY' . . . 31066 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 GLY HA2 H 1 3.964 0.002 . 2 . . . . A 1 GLY HA2 . 31066 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.912 0.005 . 2 . . . . A 1 GLY HA3 . 31066 1 3 . 1 . 1 1 1 GLY CA C 13 43.271 0.020 . 1 . . . . A 1 GLY CA . 31066 1 4 . 1 . 1 2 2 CYS H H 1 8.851 0.001 . 1 . . . . A 2 CYS H . 31066 1 5 . 1 . 1 2 2 CYS HA H 1 4.803 0.004 . 1 . . . . A 2 CYS HA . 31066 1 6 . 1 . 1 2 2 CYS HB2 H 1 3.553 0.002 . 2 . . . . A 2 CYS HB2 . 31066 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.051 0.010 . 2 . . . . A 2 CYS HB3 . 31066 1 8 . 1 . 1 2 2 CYS CA C 13 56.194 0.000 . 1 . . . . A 2 CYS CA . 31066 1 9 . 1 . 1 3 3 CYS HA H 1 4.466 0.003 . 1 . . . . A 3 CYS HA . 31066 1 10 . 1 . 1 3 3 CYS HB2 H 1 3.281 0.007 . 2 . . . . A 3 CYS HB2 . 31066 1 11 . 1 . 1 3 3 CYS HB3 H 1 2.960 0.002 . 2 . . . . A 3 CYS HB3 . 31066 1 12 . 1 . 1 3 3 CYS CA C 13 56.943 0.000 . 1 . . . . A 3 CYS CA . 31066 1 13 . 1 . 1 3 3 CYS CB C 13 38.995 0.027 . 1 . . . . A 3 CYS CB . 31066 1 14 . 1 . 1 4 4 ALA H H 1 8.363 0.001 . 1 . . . . A 4 ALA H . 31066 1 15 . 1 . 1 4 4 ALA HA H 1 4.274 0.003 . 1 . . . . A 4 ALA HA . 31066 1 16 . 1 . 1 4 4 ALA HB1 H 1 1.427 0.002 . 1 . . . . A 4 ALA HB1 . 31066 1 17 . 1 . 1 4 4 ALA HB2 H 1 1.427 0.002 . 1 . . . . A 4 ALA HB2 . 31066 1 18 . 1 . 1 4 4 ALA HB3 H 1 1.427 0.002 . 1 . . . . A 4 ALA HB3 . 31066 1 19 . 1 . 1 4 4 ALA CA C 13 52.853 0.002 . 1 . . . . A 4 ALA CA . 31066 1 20 . 1 . 1 4 4 ALA CB C 13 18.278 0.000 . 1 . . . . A 4 ALA CB . 31066 1 21 . 1 . 1 5 5 ASN H H 1 7.981 0.002 . 1 . . . . A 5 ASN H . 31066 1 22 . 1 . 1 5 5 ASN HA H 1 5.076 0.004 . 1 . . . . A 5 ASN HA . 31066 1 23 . 1 . 1 5 5 ASN HB2 H 1 3.083 0.006 . 2 . . . . A 5 ASN HB2 . 31066 1 24 . 1 . 1 5 5 ASN HB3 H 1 2.887 0.006 . 2 . . . . A 5 ASN HB3 . 31066 1 25 . 1 . 1 5 5 ASN HD21 H 1 7.745 0.002 . 2 . . . . A 5 ASN HD21 . 31066 1 26 . 1 . 1 5 5 ASN HD22 H 1 7.049 0.001 . 2 . . . . A 5 ASN HD22 . 31066 1 27 . 1 . 1 5 5 ASN CA C 13 50.821 0.000 . 1 . . . . A 5 ASN CA . 31066 1 28 . 1 . 1 5 5 ASN CB C 13 39.711 0.016 . 1 . . . . A 5 ASN CB . 31066 1 29 . 1 . 1 6 6 PRO HA H 1 4.338 0.002 . 1 . . . . A 6 PRO HA . 31066 1 30 . 1 . 1 6 6 PRO HB2 H 1 2.401 0.004 . 2 . . . . A 6 PRO HB2 . 31066 1 31 . 1 . 1 6 6 PRO HB3 H 1 1.991 0.003 . 2 . . . . A 6 PRO HB3 . 31066 1 32 . 1 . 1 6 6 PRO HG2 H 1 2.082 0.004 . 2 . . . . A 6 PRO HG2 . 31066 1 33 . 1 . 1 6 6 PRO HG3 H 1 2.082 0.004 . 2 . . . . A 6 PRO HG3 . 31066 1 34 . 1 . 1 6 6 PRO HD2 H 1 3.884 0.017 . 2 . . . . A 6 PRO HD2 . 31066 1 35 . 1 . 1 6 6 PRO HD3 H 1 3.863 0.008 . 2 . . . . A 6 PRO HD3 . 31066 1 36 . 1 . 1 6 6 PRO CA C 13 65.108 0.000 . 1 . . . . A 6 PRO CA . 31066 1 37 . 1 . 1 6 6 PRO CB C 13 32.299 0.002 . 1 . . . . A 6 PRO CB . 31066 1 38 . 1 . 1 6 6 PRO CG C 13 27.522 0.000 . 1 . . . . A 6 PRO CG . 31066 1 39 . 1 . 1 6 6 PRO CD C 13 50.880 0.002 . 1 . . . . A 6 PRO CD . 31066 1 40 . 1 . 1 7 7 VAL H H 1 7.738 0.002 . 1 . . . . A 7 VAL H . 31066 1 41 . 1 . 1 7 7 VAL HA H 1 4.151 0.002 . 1 . . . . A 7 VAL HA . 31066 1 42 . 1 . 1 7 7 VAL HB H 1 2.078 0.005 . 1 . . . . A 7 VAL HB . 31066 1 43 . 1 . 1 7 7 VAL HG11 H 1 0.899 0.004 . 2 . . . . A 7 VAL HG11 . 31066 1 44 . 1 . 1 7 7 VAL HG12 H 1 0.899 0.004 . 2 . . . . A 7 VAL HG12 . 31066 1 45 . 1 . 1 7 7 VAL HG13 H 1 0.899 0.004 . 2 . . . . A 7 VAL HG13 . 31066 1 46 . 1 . 1 7 7 VAL HG21 H 1 0.897 0.004 . 2 . . . . A 7 VAL HG21 . 31066 1 47 . 1 . 1 7 7 VAL HG22 H 1 0.897 0.004 . 2 . . . . A 7 VAL HG22 . 31066 1 48 . 1 . 1 7 7 VAL HG23 H 1 0.897 0.004 . 2 . . . . A 7 VAL HG23 . 31066 1 49 . 1 . 1 7 7 VAL CA C 13 62.027 0.000 . 1 . . . . A 7 VAL CA . 31066 1 50 . 1 . 1 7 7 VAL CB C 13 32.477 0.007 . 1 . . . . A 7 VAL CB . 31066 1 51 . 1 . 1 7 7 VAL CG1 C 13 20.585 0.000 . 2 . . . . A 7 VAL CG1 . 31066 1 52 . 1 . 1 7 7 VAL CG2 C 13 21.036 0.000 . 2 . . . . A 7 VAL CG2 . 31066 1 53 . 1 . 1 8 8 CYS H H 1 8.379 0.007 . 1 . . . . A 8 CYS H . 31066 1 54 . 1 . 1 8 8 CYS HA H 1 4.688 0.002 . 1 . . . . A 8 CYS HA . 31066 1 55 . 1 . 1 8 8 CYS HB2 H 1 3.269 0.006 . 2 . . . . A 8 CYS HB2 . 31066 1 56 . 1 . 1 8 8 CYS HB3 H 1 3.146 0.004 . 2 . . . . A 8 CYS HB3 . 31066 1 57 . 1 . 1 8 8 CYS CA C 13 55.602 0.000 . 1 . . . . A 8 CYS CA . 31066 1 58 . 1 . 1 8 8 CYS CB C 13 41.334 0.000 . 1 . . . . A 8 CYS CB . 31066 1 59 . 1 . 1 9 9 ASN H H 1 8.716 0.001 . 1 . . . . A 9 ASN H . 31066 1 60 . 1 . 1 9 9 ASN HA H 1 4.688 0.004 . 1 . . . . A 9 ASN HA . 31066 1 61 . 1 . 1 9 9 ASN HB2 H 1 2.835 0.002 . 2 . . . . A 9 ASN HB2 . 31066 1 62 . 1 . 1 9 9 ASN HB3 H 1 2.834 0.002 . 2 . . . . A 9 ASN HB3 . 31066 1 63 . 1 . 1 9 9 ASN HD21 H 1 7.675 0.000 . 2 . . . . A 9 ASN HD21 . 31066 1 64 . 1 . 1 9 9 ASN HD22 H 1 6.951 0.001 . 2 . . . . A 9 ASN HD22 . 31066 1 65 . 1 . 1 9 9 ASN CA C 13 53.717 0.000 . 1 . . . . A 9 ASN CA . 31066 1 66 . 1 . 1 9 9 ASN CB C 13 38.437 0.000 . 1 . . . . A 9 ASN CB . 31066 1 67 . 1 . 1 10 10 GLY H H 1 8.378 0.002 . 1 . . . . A 10 GLY H . 31066 1 68 . 1 . 1 10 10 GLY HA2 H 1 3.958 0.003 . 2 . . . . A 10 GLY HA2 . 31066 1 69 . 1 . 1 10 10 GLY HA3 H 1 3.864 0.001 . 2 . . . . A 10 GLY HA3 . 31066 1 70 . 1 . 1 10 10 GLY CA C 13 45.609 0.011 . 1 . . . . A 10 GLY CA . 31066 1 71 . 1 . 1 11 11 LYS H H 1 7.956 0.003 . 1 . . . . A 11 LYS H . 31066 1 72 . 1 . 1 11 11 LYS HA H 1 4.331 0.003 . 1 . . . . A 11 LYS HA . 31066 1 73 . 1 . 1 11 11 LYS HB2 H 1 1.686 0.004 . 2 . . . . A 11 LYS HB2 . 31066 1 74 . 1 . 1 11 11 LYS HB3 H 1 1.686 0.004 . 2 . . . . A 11 LYS HB3 . 31066 1 75 . 1 . 1 11 11 LYS HG2 H 1 1.376 0.013 . 2 . . . . A 11 LYS HG2 . 31066 1 76 . 1 . 1 11 11 LYS HG3 H 1 1.354 0.012 . 2 . . . . A 11 LYS HG3 . 31066 1 77 . 1 . 1 11 11 LYS HD2 H 1 1.651 0.006 . 2 . . . . A 11 LYS HD2 . 31066 1 78 . 1 . 1 11 11 LYS HD3 H 1 1.651 0.006 . 2 . . . . A 11 LYS HD3 . 31066 1 79 . 1 . 1 11 11 LYS HE2 H 1 2.979 0.003 . 2 . . . . A 11 LYS HE2 . 31066 1 80 . 1 . 1 11 11 LYS HE3 H 1 2.979 0.003 . 2 . . . . A 11 LYS HE3 . 31066 1 81 . 1 . 1 11 11 LYS CA C 13 55.804 0.000 . 1 . . . . A 11 LYS CA . 31066 1 82 . 1 . 1 11 11 LYS CB C 13 33.421 0.000 . 1 . . . . A 11 LYS CB . 31066 1 83 . 1 . 1 11 11 LYS CG C 13 24.844 0.034 . 1 . . . . A 11 LYS CG . 31066 1 84 . 1 . 1 11 11 LYS CD C 13 28.721 0.012 . 1 . . . . A 11 LYS CD . 31066 1 85 . 1 . 1 11 11 LYS CE C 13 41.932 0.000 . 1 . . . . A 11 LYS CE . 31066 1 86 . 1 . 1 12 12 HIS H H 1 8.689 0.002 . 1 . . . . A 12 HIS H . 31066 1 87 . 1 . 1 12 12 HIS HA H 1 4.771 0.005 . 1 . . . . A 12 HIS HA . 31066 1 88 . 1 . 1 12 12 HIS HB2 H 1 3.350 0.001 . 2 . . . . A 12 HIS HB2 . 31066 1 89 . 1 . 1 12 12 HIS HB3 H 1 3.213 0.004 . 2 . . . . A 12 HIS HB3 . 31066 1 90 . 1 . 1 12 12 HIS HD2 H 1 7.333 0.004 . 1 . . . . A 12 HIS HD2 . 31066 1 91 . 1 . 1 12 12 HIS HE1 H 1 8.635 0.000 . 1 . . . . A 12 HIS HE1 . 31066 1 92 . 1 . 1 12 12 HIS CA C 13 55.161 0.000 . 1 . . . . A 12 HIS CA . 31066 1 93 . 1 . 1 12 12 HIS CB C 13 28.490 0.013 . 1 . . . . A 12 HIS CB . 31066 1 94 . 1 . 1 13 13 CYS H H 1 8.555 0.001 . 1 . . . . A 13 CYS H . 31066 1 95 . 1 . 1 13 13 CYS HA H 1 4.718 0.003 . 1 . . . . A 13 CYS HA . 31066 1 96 . 1 . 1 13 13 CYS HB2 H 1 3.219 0.002 . 2 . . . . A 13 CYS HB2 . 31066 1 97 . 1 . 1 13 13 CYS HB3 H 1 3.055 0.004 . 2 . . . . A 13 CYS HB3 . 31066 1 98 . 1 . 1 13 13 CYS CA C 13 55.076 0.000 . 1 . . . . A 13 CYS CA . 31066 1 99 . 1 . 1 13 13 CYS CB C 13 41.130 0.009 . 1 . . . . A 13 CYS CB . 31066 1 stop_ save_