################################### # 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 34305 _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 NOESY' . . . 34305 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.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 SER HA H 1 3.470 0.007 . 1 . . 57 . A 1 SER HA . 34305 1 2 . 1 1 1 1 SER HB2 H 1 3.742 0.004 . 1 . . 59 . A 1 SER HB2 . 34305 1 3 . 1 1 1 1 SER HB3 H 1 3.742 0.004 . 1 . . 58 . A 1 SER HB3 . 34305 1 4 . 1 1 1 1 SER CA C 13 57.305 . . 1 . . 96 . A 1 SER CA . 34305 1 5 . 1 1 1 1 SER CB C 13 62.455 . . 1 . . 95 . A 1 SER CB . 34305 1 6 . 1 1 2 2 TRP H H 1 8.768 0.006 . 1 . . 56 . A 2 TRP H . 34305 1 7 . 1 1 2 2 TRP HA H 1 5.116 0.005 . 1 . . 4 . A 2 TRP HA . 34305 1 8 . 1 1 2 2 TRP HB2 H 1 2.944 0.008 . 2 . . 69 . A 2 TRP HB2 . 34305 1 9 . 1 1 2 2 TRP HB3 H 1 2.944 0.008 . 2 . . 68 . A 2 TRP HB3 . 34305 1 10 . 1 1 2 2 TRP HD1 H 1 7.308 0.002 . 1 . . 31 . A 2 TRP HD1 . 34305 1 11 . 1 1 2 2 TRP HE1 H 1 10.160 0.003 . 1 . . 30 . A 2 TRP HE1 . 34305 1 12 . 1 1 2 2 TRP HE3 H 1 7.312 0.007 . 1 . . 89 . A 2 TRP HE3 . 34305 1 13 . 1 1 2 2 TRP HZ2 H 1 7.201 0.003 . 1 . . 88 . A 2 TRP HZ2 . 34305 1 14 . 1 1 2 2 TRP HZ3 H 1 7.126 0.008 . 1 . . 86 . A 2 TRP HZ3 . 34305 1 15 . 1 1 2 2 TRP HH2 H 1 7.201 0.003 . 1 . . 87 . A 2 TRP HH2 . 34305 1 16 . 1 1 2 2 TRP CA C 13 57.152 . . 1 . . 90 . A 2 TRP CA . 34305 1 17 . 1 1 2 2 TRP CB C 13 31.092 . . 1 . . 97 . A 2 TRP CB . 34305 1 18 . 1 1 3 3 THR H H 1 9.404 0.006 . 1 . . 3 . A 3 THR H . 34305 1 19 . 1 1 3 3 THR HA H 1 4.809 0.018 . 1 . . 29 . A 3 THR HA . 34305 1 20 . 1 1 3 3 THR HB H 1 3.931 0.007 . 1 . . 28 . A 3 THR HB . 34305 1 21 . 1 1 3 3 THR HG21 H 1 1.045 0.009 . 1 . . 5 . A 3 THR HG21 . 34305 1 22 . 1 1 3 3 THR HG22 H 1 1.045 0.009 . 1 . . 5 . A 3 THR HG22 . 34305 1 23 . 1 1 3 3 THR HG23 H 1 1.045 0.009 . 1 . . 5 . A 3 THR HG23 . 34305 1 24 . 1 1 3 3 THR CB C 13 71.562 . . 1 . . 99 . A 3 THR CB . 34305 1 25 . 1 1 3 3 THR CG2 C 13 20.974 . . 1 . . 98 . A 3 THR CG2 . 34305 1 26 . 1 1 4 4 TRP H H 1 8.682 0.005 . 1 . . 75 . A 4 TRP H . 34305 1 27 . 1 1 4 4 TRP HA H 1 4.583 0.008 . 1 . . 77 . A 4 TRP HA . 34305 1 28 . 1 1 4 4 TRP HB2 H 1 2.863 0.011 . 1 . . 76 . A 4 TRP HB2 . 34305 1 29 . 1 1 4 4 TRP HB3 H 1 2.015 0.011 . 1 . . 74 . A 4 TRP HB3 . 34305 1 30 . 1 1 4 4 TRP HD1 H 1 6.770 0.002 . 1 . . 35 . A 4 TRP HD1 . 34305 1 31 . 1 1 4 4 TRP HE1 H 1 9.794 0.002 . 1 . . 34 . A 4 TRP HE1 . 34305 1 32 . 1 1 4 4 TRP HE3 H 1 5.709 0.005 . 1 . . 42 . A 4 TRP HE3 . 34305 1 33 . 1 1 4 4 TRP HZ2 H 1 7.136 0.005 . 1 . . 45 . A 4 TRP HZ2 . 34305 1 34 . 1 1 4 4 TRP HZ3 H 1 6.499 0.004 . 1 . . 43 . A 4 TRP HZ3 . 34305 1 35 . 1 1 4 4 TRP HH2 H 1 6.886 0.008 . 1 . . 44 . A 4 TRP HH2 . 34305 1 36 . 1 1 4 4 TRP CB C 13 28.736 0.054 . 1 . . 100 . A 4 TRP CB . 34305 1 37 . 1 1 5 5 GLU H H 1 8.415 0.001 . 1 . . 51 . A 5 GLU H . 34305 1 38 . 1 1 5 5 GLU HA H 1 4.278 0.003 . 1 . . 50 . A 5 GLU HA . 34305 1 39 . 1 1 5 5 GLU HB2 H 1 1.689 0.016 . 2 . . 55 . A 5 GLU HB2 . 34305 1 40 . 1 1 5 5 GLU HB3 H 1 1.846 0.02 . 2 . . 54 . A 5 GLU HB3 . 34305 1 41 . 1 1 5 5 GLU HG2 H 1 2.019 0.01 . 2 . . 53 . A 5 GLU HG2 . 34305 1 42 . 1 1 5 5 GLU HG3 H 1 2.092 0.005 . 2 . . 52 . A 5 GLU HG3 . 34305 1 43 . 1 1 5 5 GLU CA C 13 55.333 . . 1 . . 101 . A 5 GLU CA . 34305 1 44 . 1 1 5 5 GLU CB C 13 31.889 0.015 . 1 . . 103 . A 5 GLU CB . 34305 1 45 . 1 1 5 5 GLU CG C 13 35.140 0.017 . 1 . . 102 . A 5 GLU CG . 34305 1 46 . 1 1 6 6 ASN H H 1 9.031 0.003 . 1 . . 46 . A 6 ASN H . 34305 1 47 . 1 1 6 6 ASN HA H 1 4.102 0.008 . 1 . . 47 . A 6 ASN HA . 34305 1 48 . 1 1 6 6 ASN HB2 H 1 2.836 0.009 . 2 . . 49 . A 6 ASN HB2 . 34305 1 49 . 1 1 6 6 ASN HB3 H 1 2.546 0.014 . 2 . . 48 . A 6 ASN HB3 . 34305 1 50 . 1 1 6 6 ASN HD21 H 1 6.573 0.002 . 1 . . 78 . A 6 ASN HD21 . 34305 1 51 . 1 1 6 6 ASN HD22 H 1 7.251 0.005 . 1 . . 79 . A 6 ASN HD22 . 34305 1 52 . 1 1 6 6 ASN CA C 13 54.038 . . 1 . . 93 . A 6 ASN CA . 34305 1 53 . 1 1 6 6 ASN CB C 13 37.538 0.076 . 1 . . 94 . A 6 ASN CB . 34305 1 54 . 1 1 7 7 GLY H H 1 7.492 0.005 . 1 . . 7 . A 7 GLY H . 34305 1 55 . 1 1 7 7 GLY HA2 H 1 3.745 0.011 . 2 . . 9 . A 7 GLY HA2 . 34305 1 56 . 1 1 7 7 GLY HA3 H 1 3.171 0.008 . 2 . . 8 . A 7 GLY HA3 . 34305 1 57 . 1 1 7 7 GLY CA C 13 45.730 . . 1 . . 104 . A 7 GLY CA . 34305 1 58 . 1 1 8 8 LYS H H 1 6.806 0.004 . 1 . . 10 . A 8 LYS H . 34305 1 59 . 1 1 8 8 LYS HA H 1 4.191 0.007 . 1 . . 11 . A 8 LYS HA . 34305 1 60 . 1 1 8 8 LYS HB2 H 1 1.631 0.01 . 2 . . 17 . A 8 LYS HB2 . 34305 1 61 . 1 1 8 8 LYS HB3 H 1 1.621 0.021 . 2 . . 16 . A 8 LYS HB3 . 34305 1 62 . 1 1 8 8 LYS HG2 H 1 1.576 0.019 . 1 . . 15 . A 8 LYS HG2 . 34305 1 63 . 1 1 8 8 LYS HG3 H 1 1.576 0.019 . 1 . . 14 . A 8 LYS HG3 . 34305 1 64 . 1 1 8 8 LYS HD2 H 1 1.626 0.008 . 1 . . 19 . A 8 LYS HD2 . 34305 1 65 . 1 1 8 8 LYS HD3 H 1 1.626 0.008 . 1 . . 18 . A 8 LYS HD3 . 34305 1 66 . 1 1 8 8 LYS HE2 H 1 2.928 0.003 . 1 . . 61 . A 8 LYS HE2 . 34305 1 67 . 1 1 8 8 LYS HE3 H 1 2.928 0.003 . 1 . . 60 . A 8 LYS HE3 . 34305 1 68 . 1 1 8 8 LYS HZ1 H 1 7.443 0.007 . 1 . . 70 . A 8 LYS HZ1 . 34305 1 69 . 1 1 8 8 LYS HZ2 H 1 7.443 0.007 . 1 . . 70 . A 8 LYS HZ2 . 34305 1 70 . 1 1 8 8 LYS HZ3 H 1 7.443 0.007 . 1 . . 70 . A 8 LYS HZ3 . 34305 1 71 . 1 1 8 8 LYS CA C 13 54.564 . . 1 . . 105 . A 8 LYS CA . 34305 1 72 . 1 1 8 8 LYS CB C 13 35.446 0.047 . 1 . . 106 . A 8 LYS CB . 34305 1 73 . 1 1 9 9 TRP H H 1 8.509 0.002 . 1 . . 72 . A 9 TRP H . 34305 1 74 . 1 1 9 9 TRP HA H 1 5.048 0.008 . 1 . . 2 . A 9 TRP HA . 34305 1 75 . 1 1 9 9 TRP HB2 H 1 3.175 0.01 . 1 . . 71 . A 9 TRP HB2 . 34305 1 76 . 1 1 9 9 TRP HB3 H 1 2.824 0.005 . 1 . . 73 . A 9 TRP HB3 . 34305 1 77 . 1 1 9 9 TRP HD1 H 1 7.143 0.006 . 1 . . 37 . A 9 TRP HD1 . 34305 1 78 . 1 1 9 9 TRP HE1 H 1 9.732 0.008 . 1 . . 36 . A 9 TRP HE1 . 34305 1 79 . 1 1 9 9 TRP HE3 H 1 7.144 0.021 . 1 . . 85 . A 9 TRP HE3 . 34305 1 80 . 1 1 9 9 TRP HZ2 H 1 7.102 0.003 . 1 . . 84 . A 9 TRP HZ2 . 34305 1 81 . 1 1 9 9 TRP HZ3 H 1 6.979 0.013 . 1 . . 82 . A 9 TRP HZ3 . 34305 1 82 . 1 1 9 9 TRP HH2 H 1 7.118 0.012 . 1 . . 83 . A 9 TRP HH2 . 34305 1 83 . 1 1 9 9 TRP CA C 13 57.159 . . 1 . . 108 . A 9 TRP CA . 34305 1 84 . 1 1 9 9 TRP CB C 13 29.836 0.024 . 1 . . 107 . A 9 TRP CB . 34305 1 85 . 1 1 10 10 THR H H 1 9.691 0.008 . 1 . . 1 . A 10 THR H . 34305 1 86 . 1 1 10 10 THR HA H 1 4.788 0.002 . 1 . . 27 . A 10 THR HA . 34305 1 87 . 1 1 10 10 THR HB H 1 3.949 0.005 . 1 . . 26 . A 10 THR HB . 34305 1 88 . 1 1 10 10 THR HG21 H 1 1.104 0.009 . 1 . . 6 . A 10 THR HG21 . 34305 1 89 . 1 1 10 10 THR HG22 H 1 1.104 0.009 . 1 . . 6 . A 10 THR HG22 . 34305 1 90 . 1 1 10 10 THR HG23 H 1 1.104 0.009 . 1 . . 6 . A 10 THR HG23 . 34305 1 91 . 1 1 10 10 THR CB C 13 71.635 . . 1 . . 109 . A 10 THR CB . 34305 1 92 . 1 1 11 11 TRP H H 1 8.852 0.003 . 1 . . 64 . A 11 TRP H . 34305 1 93 . 1 1 11 11 TRP HA H 1 4.170 0.008 . 1 . . 65 . A 11 TRP HA . 34305 1 94 . 1 1 11 11 TRP HB2 H 1 2.672 0.004 . 2 . . 67 . A 11 TRP HB2 . 34305 1 95 . 1 1 11 11 TRP HB3 H 1 1.945 0.008 . 2 . . 66 . A 11 TRP HB3 . 34305 1 96 . 1 1 11 11 TRP HD1 H 1 6.722 0.002 . 1 . . 33 . A 11 TRP HD1 . 34305 1 97 . 1 1 11 11 TRP HE1 H 1 9.927 0.003 . 1 . . 32 . A 11 TRP HE1 . 34305 1 98 . 1 1 11 11 TRP HE3 H 1 5.250 0.004 . 1 . . 38 . A 11 TRP HE3 . 34305 1 99 . 1 1 11 11 TRP HZ2 H 1 7.316 0.004 . 1 . . 41 . A 11 TRP HZ2 . 34305 1 100 . 1 1 11 11 TRP HZ3 H 1 6.509 0.004 . 1 . . 39 . A 11 TRP HZ3 . 34305 1 101 . 1 1 11 11 TRP HH2 H 1 7.024 0.003 . 1 . . 40 . A 11 TRP HH2 . 34305 1 102 . 1 1 11 11 TRP CA C 13 56.969 . . 1 . . 91 . A 11 TRP CA . 34305 1 103 . 1 1 11 11 TRP CB C 13 28.656 0.033 . 1 . . 92 . A 11 TRP CB . 34305 1 104 . 1 1 12 12 LYS H H 1 7.515 0.006 . 1 . . 12 . A 12 LYS H . 34305 1 105 . 1 1 12 12 LYS HA H 1 4.109 0.014 . 1 . . 13 . A 12 LYS HA . 34305 1 106 . 1 1 12 12 LYS HB2 H 1 1.294 0.002 . 2 . . 23 . A 12 LYS HB2 . 34305 1 107 . 1 1 12 12 LYS HB3 H 1 1.422 0.002 . 2 . . 20 . A 12 LYS HB3 . 34305 1 108 . 1 1 12 12 LYS HG2 H 1 1.070 . . 2 . . 25 . A 12 LYS HG2 . 34305 1 109 . 1 1 12 12 LYS HG3 H 1 1.145 . . 2 . . 24 . A 12 LYS HG3 . 34305 1 110 . 1 1 12 12 LYS HD2 H 1 1.424 0.005 . 1 . . 22 . A 12 LYS HD2 . 34305 1 111 . 1 1 12 12 LYS HD3 H 1 1.424 0.005 . 1 . . 21 . A 12 LYS HD3 . 34305 1 112 . 1 1 12 12 LYS HE2 H 1 2.743 0.005 . 1 . . 63 . A 12 LYS HE2 . 34305 1 113 . 1 1 12 12 LYS HE3 H 1 2.743 0.005 . 1 . . 62 . A 12 LYS HE3 . 34305 1 114 . 1 1 12 12 LYS CA C 13 54.038 . . 1 . . 110 . A 12 LYS CA . 34305 1 115 . 1 1 12 12 LYS CB C 13 33.434 0.084 . 1 . . 111 . A 12 LYS CB . 34305 1 116 . 1 1 13 13 NH2 HN1 H 1 6.811 0.001 . 1 . . 80 . . 13 NH2 HN1 . 34305 1 117 . 1 1 13 13 NH2 HN2 H 1 7.507 0.004 . 1 . . 81 . . 13 NH2 HN2 . 34305 1 stop_ save_