################################### # 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 21078 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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' . . isotropic 21078 1 2 '2D 1H-1H NOESY' . . isotropic 21078 1 3 '2D DQF-COSY' . . isotropic 21078 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 $CcpNmr_Analysis . . 21078 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 2 2 ASP HA H 1 4.698 0.01 . 1 . 58 . . 723 ASP HA . 21078 1 2 . 1 1 2 2 ASP HB2 H 1 2.682 0.01 . 1 . 103 . . 723 ASP HB2 . 21078 1 3 . 1 1 3 3 ARG H H 1 8.743 0.004 . 1 . 4 . . 724 ARG H . 21078 1 4 . 1 1 3 3 ARG HA H 1 4.289 0.002 . 1 . 3 . . 724 ARG HA . 21078 1 5 . 1 1 3 3 ARG HB2 H 1 1.907 0.003 . 2 . 61 . . 724 ARG HB2 . 21078 1 6 . 1 1 3 3 ARG HB3 H 1 1.827 0.004 . 2 . 62 . . 724 ARG HB3 . 21078 1 7 . 1 1 3 3 ARG HD2 H 1 3.172 0.005 . 1 . 60 . . 724 ARG HD2 . 21078 1 8 . 1 1 3 3 ARG HD3 H 1 3.172 0.005 . 1 . 59 . . 724 ARG HD3 . 21078 1 9 . 1 1 3 3 ARG HE H 1 7.320 0.01 . 1 . 112 . . 724 ARG HE . 21078 1 10 . 1 1 3 3 ARG HG2 H 1 1.647 0.005 . 1 . 63 . . 724 ARG HG2 . 21078 1 11 . 1 1 3 3 ARG HG3 H 1 1.647 0.005 . 1 . 64 . . 724 ARG HG3 . 21078 1 12 . 1 1 4 4 LYS H H 1 8.481 0.001 . 1 . 28 . . 725 LYS H . 21078 1 13 . 1 1 4 4 LYS HA H 1 4.204 0.002 . 1 . 29 . . 725 LYS HA . 21078 1 14 . 1 1 4 4 LYS HB2 H 1 1.825 0.002 . 1 . 72 . . 725 LYS HB2 . 21078 1 15 . 1 1 4 4 LYS HB3 H 1 1.825 0.002 . 1 . 71 . . 725 LYS HB3 . 21078 1 16 . 1 1 4 4 LYS HD2 H 1 1.691 0.01 . 1 . 73 . . 725 LYS HD2 . 21078 1 17 . 1 1 4 4 LYS HD3 H 1 1.691 0.01 . 1 . 74 . . 725 LYS HD3 . 21078 1 18 . 1 1 4 4 LYS HE2 H 1 2.999 0.01 . 1 . 69 . . 725 LYS HE2 . 21078 1 19 . 1 1 4 4 LYS HE3 H 1 2.999 0.01 . 1 . 70 . . 725 LYS HE3 . 21078 1 20 . 1 1 4 4 LYS HG2 H 1 1.464 0.003 . 2 . 75 . . 725 LYS HG2 . 21078 1 21 . 1 1 4 4 LYS HG3 H 1 1.413 0.001 . 2 . 76 . . 725 LYS HG3 . 21078 1 22 . 1 1 5 5 GLU H H 1 8.525 0.002 . 1 . 10 . . 726 GLU H . 21078 1 23 . 1 1 5 5 GLU HA H 1 4.165 0.002 . 1 . 9 . . 726 GLU HA . 21078 1 24 . 1 1 5 5 GLU HB2 H 1 1.969 0.003 . 1 . 66 . . 726 GLU HB2 . 21078 1 25 . 1 1 5 5 GLU HB3 H 1 1.969 0.003 . 1 . 65 . . 726 GLU HB3 . 21078 1 26 . 1 1 5 5 GLU HG2 H 1 2.232 0.001 . 2 . 67 . . 726 GLU HG2 . 21078 1 27 . 1 1 5 5 GLU HG3 H 1 2.154 0.001 . 2 . 68 . . 726 GLU HG3 . 21078 1 28 . 1 1 6 6 PHE H H 1 8.165 0.002 . 1 . 12 . . 727 PHE H . 21078 1 29 . 1 1 6 6 PHE HA H 1 4.510 0.001 . 1 . 11 . . 727 PHE HA . 21078 1 30 . 1 1 6 6 PHE HB2 H 1 3.184 0.003 . 2 . 13 . . 727 PHE HB2 . 21078 1 31 . 1 1 6 6 PHE HB3 H 1 3.098 0.003 . 2 . 14 . . 727 PHE HB3 . 21078 1 32 . 1 1 6 6 PHE HD1 H 1 7.219 0.001 . 1 . 77 . . 727 PHE HD1 . 21078 1 33 . 1 1 6 6 PHE HD2 H 1 7.219 0.001 . 1 . 77 . . 727 PHE HD2 . 21078 1 34 . 1 1 6 6 PHE HE1 H 1 7.325 0.01 . 1 . 105 . . 727 PHE HE1 . 21078 1 35 . 1 1 6 6 PHE HE2 H 1 7.325 0.01 . 1 . 105 . . 727 PHE HE2 . 21078 1 36 . 1 1 7 7 ALA H H 1 8.166 0.001 . 1 . 15 . . 728 ALA H . 21078 1 37 . 1 1 7 7 ALA HA H 1 4.246 0.003 . 1 . 17 . . 728 ALA HA . 21078 1 38 . 1 1 7 7 ALA HB1 H 1 1.461 0.003 . 1 . 16 . . 728 ALA HB1 . 21078 1 39 . 1 1 7 7 ALA HB2 H 1 1.461 0.003 . 1 . 16 . . 728 ALA HB2 . 21078 1 40 . 1 1 7 7 ALA HB3 H 1 1.461 0.003 . 1 . 16 . . 728 ALA HB3 . 21078 1 41 . 1 1 8 8 LYS H H 1 7.901 0.002 . 1 . 24 . . 729 LYS H . 21078 1 42 . 1 1 8 8 LYS HA H 1 4.195 0.003 . 1 . 25 . . 729 LYS HA . 21078 1 43 . 1 1 8 8 LYS HB2 H 1 1.876 0.004 . 2 . 89 . . 729 LYS HB2 . 21078 1 44 . 1 1 8 8 LYS HB3 H 1 1.842 0.002 . 2 . 90 . . 729 LYS HB3 . 21078 1 45 . 1 1 8 8 LYS HD2 H 1 1.596 0.003 . 1 . 87 . . 729 LYS HD2 . 21078 1 46 . 1 1 8 8 LYS HD3 H 1 1.596 0.003 . 1 . 88 . . 729 LYS HD3 . 21078 1 47 . 1 1 8 8 LYS HE2 H 1 3.668 0.002 . 2 . 31 . . 729 LYS HE2 . 21078 1 48 . 1 1 8 8 LYS HE3 H 1 2.594 0.003 . 2 . 32 . . 729 LYS HE3 . 21078 1 49 . 1 1 8 8 LYS HG2 H 1 1.436 0.005 . 2 . 91 . . 729 LYS HG2 . 21078 1 50 . 1 1 8 8 LYS HG3 H 1 1.202 0.005 . 2 . 92 . . 729 LYS HG3 . 21078 1 51 . 1 1 8 8 LYS HZ1 H 1 8.113 0.002 . 1 . 30 . . 729 LYS HZ1 . 21078 1 52 . 1 1 8 8 LYS HZ2 H 1 8.113 0.002 . 1 . 30 . . 729 LYS HZ2 . 21078 1 53 . 1 1 8 8 LYS HZ3 H 1 8.113 0.002 . 1 . 30 . . 729 LYS HZ3 . 21078 1 54 . 1 1 9 9 PHE H H 1 8.101 0.002 . 1 . 23 . . 730 PHE H . 21078 1 55 . 1 1 9 9 PHE HA H 1 4.266 0.001 . 1 . 22 . . 730 PHE HA . 21078 1 56 . 1 1 9 9 PHE HB2 H 1 3.139 0.002 . 2 . 44 . . 730 PHE HB2 . 21078 1 57 . 1 1 9 9 PHE HB3 H 1 3.239 0.003 . 2 . 45 . . 730 PHE HB3 . 21078 1 58 . 1 1 9 9 PHE HD1 H 1 7.229 0.002 . 1 . 86 . . 730 PHE HD1 . 21078 1 59 . 1 1 9 9 PHE HD2 H 1 7.229 0.002 . 1 . 86 . . 730 PHE HD2 . 21078 1 60 . 1 1 9 9 PHE HE1 H 1 7.326 0.002 . 1 . 104 . . 730 PHE HE1 . 21078 1 61 . 1 1 9 9 PHE HE2 H 1 7.326 0.002 . 1 . 104 . . 730 PHE HE2 . 21078 1 62 . 1 1 10 10 GLU H H 1 7.980 0.002 . 1 . 20 . . 731 GLU H . 21078 1 63 . 1 1 10 10 GLU HA H 1 3.895 0.002 . 1 . 21 . . 731 GLU HA . 21078 1 64 . 1 1 10 10 GLU HB2 H 1 2.015 0.003 . 1 . 84 . . 731 GLU HB2 . 21078 1 65 . 1 1 10 10 GLU HB3 H 1 2.015 0.003 . 1 . 85 . . 731 GLU HB3 . 21078 1 66 . 1 1 10 10 GLU HG2 H 1 2.225 0.005 . 1 . 83 . . 731 GLU HG2 . 21078 1 67 . 1 1 10 10 GLU HG3 H 1 2.225 0.005 . 1 . 82 . . 731 GLU HG3 . 21078 1 68 . 1 1 11 11 GLU H H 1 8.229 0.001 . 1 . 18 . . 732 GLU H . 21078 1 69 . 1 1 11 11 GLU HA H 1 4.029 0.003 . 1 . 19 . . 732 GLU HA . 21078 1 70 . 1 1 11 11 GLU HB2 H 1 2.059 0.001 . 2 . 80 . . 732 GLU HB2 . 21078 1 71 . 1 1 11 11 GLU HB3 H 1 1.996 0.002 . 2 . 81 . . 732 GLU HB3 . 21078 1 72 . 1 1 11 11 GLU HG2 H 1 2.293 0.002 . 2 . 78 . . 732 GLU HG2 . 21078 1 73 . 1 1 11 11 GLU HG3 H 1 2.236 0.005 . 2 . 79 . . 732 GLU HG3 . 21078 1 74 . 1 1 12 12 ASP H H 1 8.682 0.002 . 1 . 2 . . 733 ASP H . 21078 1 75 . 1 1 12 12 ASP HA H 1 4.552 0.003 . 1 . 1 . . 733 ASP HA . 21078 1 76 . 1 1 12 12 ASP HB2 H 1 2.757 0.002 . 2 . 26 . . 733 ASP HB2 . 21078 1 77 . 1 1 12 12 ASP HB3 H 1 2.698 0.004 . 2 . 27 . . 733 ASP HB3 . 21078 1 78 . 1 1 13 13 ARG H H 1 7.750 0.002 . 1 . 37 . . 734 ARG H . 21078 1 79 . 1 1 13 13 ARG HA H 1 4.020 0.002 . 1 . 43 . . 734 ARG HA . 21078 1 80 . 1 1 13 13 ARG HB2 H 1 1.666 0.002 . 2 . 38 . . 734 ARG HB2 . 21078 1 81 . 1 1 13 13 ARG HB3 H 1 1.665 0.003 . 2 . 39 . . 734 ARG HB3 . 21078 1 82 . 1 1 13 13 ARG HD2 H 1 2.992 0.003 . 2 . 99 . . 734 ARG HD2 . 21078 1 83 . 1 1 13 13 ARG HD3 H 1 2.923 0.002 . 2 . 100 . . 734 ARG HD3 . 21078 1 84 . 1 1 13 13 ARG HE H 1 7.335 0.01 . 1 . 106 . . 734 ARG HE . 21078 1 85 . 1 1 13 13 ARG HG2 H 1 1.493 0.004 . 1 . 102 . . 734 ARG HG2 . 21078 1 86 . 1 1 13 13 ARG HG3 H 1 1.493 0.004 . 1 . 101 . . 734 ARG HG3 . 21078 1 87 . 1 1 14 14 ALA H H 1 7.751 0.003 . 1 . 95 . . 735 ALA H . 21078 1 88 . 1 1 14 14 ALA HA H 1 4.165 0.003 . 1 . 96 . . 735 ALA HA . 21078 1 89 . 1 1 14 14 ALA HB1 H 1 1.464 0.003 . 1 . 94 . . 735 ALA HB1 . 21078 1 90 . 1 1 14 14 ALA HB2 H 1 1.464 0.003 . 1 . 94 . . 735 ALA HB2 . 21078 1 91 . 1 1 14 14 ALA HB3 H 1 1.464 0.003 . 1 . 94 . . 735 ALA HB3 . 21078 1 92 . 1 1 15 15 ARG H H 1 7.839 0.001 . 1 . 33 . . 736 ARG H . 21078 1 93 . 1 1 15 15 ARG HA H 1 4.033 0.004 . 1 . 34 . . 736 ARG HA . 21078 1 94 . 1 1 15 15 ARG HB2 H 1 1.834 0.002 . 2 . 54 . . 736 ARG HB2 . 21078 1 95 . 1 1 15 15 ARG HB3 H 1 1.787 0.003 . 2 . 55 . . 736 ARG HB3 . 21078 1 96 . 1 1 15 15 ARG HD2 H 1 3.160 0.002 . 1 . 56 . . 736 ARG HD2 . 21078 1 97 . 1 1 15 15 ARG HD3 H 1 3.160 0.002 . 1 . 57 . . 736 ARG HD3 . 21078 1 98 . 1 1 15 15 ARG HG2 H 1 1.694 0.002 . 2 . 110 . . 736 ARG HG2 . 21078 1 99 . 1 1 15 15 ARG HG3 H 1 1.594 0.003 . 2 . 111 . . 736 ARG HG3 . 21078 1 100 . 1 1 16 16 ALA H H 1 7.757 0.005 . 1 . 41 . . 737 ALA H . 21078 1 101 . 1 1 16 16 ALA HA H 1 4.168 0.002 . 1 . 42 . . 737 ALA HA . 21078 1 102 . 1 1 16 16 ALA HB1 H 1 1.344 0.001 . 1 . 93 . . 737 ALA HB1 . 21078 1 103 . 1 1 16 16 ALA HB2 H 1 1.344 0.001 . 1 . 93 . . 737 ALA HB2 . 21078 1 104 . 1 1 16 16 ALA HB3 H 1 1.344 0.001 . 1 . 93 . . 737 ALA HB3 . 21078 1 105 . 1 1 17 17 LYS H H 1 7.835 0.002 . 1 . 36 . . 738 LYS H . 21078 1 106 . 1 1 17 17 LYS HA H 1 4.123 0.002 . 1 . 35 . . 738 LYS HA . 21078 1 107 . 1 1 17 17 LYS HB2 H 1 1.622 0.002 . 1 . 49 . . 738 LYS HB2 . 21078 1 108 . 1 1 17 17 LYS HB3 H 1 1.622 0.002 . 1 . 50 . . 738 LYS HB3 . 21078 1 109 . 1 1 17 17 LYS HD2 H 1 1.542 0.01 . 1 . 46 . . 738 LYS HD2 . 21078 1 110 . 1 1 17 17 LYS HD3 H 1 1.542 0.01 . 1 . 51 . . 738 LYS HD3 . 21078 1 111 . 1 1 17 17 LYS HE2 H 1 2.842 0.01 . 1 . 52 . . 738 LYS HE2 . 21078 1 112 . 1 1 17 17 LYS HE3 H 1 2.842 0.01 . 1 . 53 . . 738 LYS HE3 . 21078 1 113 . 1 1 17 17 LYS HG2 H 1 1.216 0.005 . 2 . 47 . . 738 LYS HG2 . 21078 1 114 . 1 1 17 17 LYS HG3 H 1 1.127 0.01 . 2 . 48 . . 738 LYS HG3 . 21078 1 115 . 1 1 18 18 TRP H H 1 7.834 0.003 . 1 . 6 . . 739 TRP H . 21078 1 116 . 1 1 18 18 TRP HA H 1 4.679 0.003 . 1 . 8 . . 739 TRP HA . 21078 1 117 . 1 1 18 18 TRP HB2 H 1 3.359 0.003 . 2 . 5 . . 739 TRP HB2 . 21078 1 118 . 1 1 18 18 TRP HB3 H 1 3.235 0.003 . 2 . 7 . . 739 TRP HB3 . 21078 1 119 . 1 1 18 18 TRP HD1 H 1 7.247 0.002 . 1 . 98 . . 739 TRP HD1 . 21078 1 120 . 1 1 18 18 TRP HE1 H 1 10.149 0.001 . 1 . 97 . . 739 TRP HE1 . 21078 1 121 . 1 1 18 18 TRP HE3 H 1 7.669 0.005 . 1 . 107 . . 739 TRP HE3 . 21078 1 122 . 1 1 18 18 TRP HH2 H 1 7.236 0.003 . 1 . 109 . . 739 TRP HH2 . 21078 1 123 . 1 1 18 18 TRP HZ2 H 1 7.486 0.003 . 1 . 108 . . 739 TRP HZ2 . 21078 1 stop_ save_