################################### # 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 30690 _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 COSY' . . . 30690 1 2 '2D 1H-1H TOCSY' . . . 30690 1 3 '2D 1H-1H NOESY' . . . 30690 1 4 '2D 1H-15N HSQC' . . . 30690 1 5 '2D 1H-13C HSQC' . . . 30690 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 2 2 MET HA H 1 4.472 0.00 . . . . . . A 2 MET HA . 30690 1 2 . 1 . 1 2 2 MET HB2 H 1 2.060 0.00 . . . . . . A 2 MET HB2 . 30690 1 3 . 1 . 1 2 2 MET CA C 13 55.796 0.00 . . . . . . A 2 MET CA . 30690 1 4 . 1 . 1 3 3 ARG H H 1 8.654 0.00 . . . . . . A 3 ARG H . 30690 1 5 . 1 . 1 3 3 ARG HA H 1 4.396 0.00 . . . . . . A 3 ARG HA . 30690 1 6 . 1 . 1 3 3 ARG HB2 H 1 1.872 0.00 . . . . . . A 3 ARG HB2 . 30690 1 7 . 1 . 1 3 3 ARG HB3 H 1 1.810 0.00 . . . . . . A 3 ARG HB3 . 30690 1 8 . 1 . 1 3 3 ARG HG2 H 1 1.670 0.00 . . . . . . A 3 ARG HG2 . 30690 1 9 . 1 . 1 3 3 ARG HG3 H 1 1.624 0.00 . . . . . . A 3 ARG HG3 . 30690 1 10 . 1 . 1 3 3 ARG CA C 13 56.089 0.00 . . . . . . A 3 ARG CA . 30690 1 11 . 1 . 1 3 3 ARG CB C 13 30.805 0.00 . . . . . . A 3 ARG CB . 30690 1 12 . 1 . 1 3 3 ARG N N 15 123.044 0.00 . . . . . . A 3 ARG N . 30690 1 13 . 1 . 1 4 4 LEU H H 1 8.407 0.00 . . . . . . A 4 LEU H . 30690 1 14 . 1 . 1 4 4 LEU HA H 1 4.403 0.00 . . . . . . A 4 LEU HA . 30690 1 15 . 1 . 1 4 4 LEU HB2 H 1 1.679 0.01 . . . . . . A 4 LEU HB2 . 30690 1 16 . 1 . 1 4 4 LEU HD11 H 1 0.964 0.00 . . . . . . A 4 LEU HD11 . 30690 1 17 . 1 . 1 4 4 LEU HD12 H 1 0.964 0.00 . . . . . . A 4 LEU HD12 . 30690 1 18 . 1 . 1 4 4 LEU HD13 H 1 0.964 0.00 . . . . . . A 4 LEU HD13 . 30690 1 19 . 1 . 1 4 4 LEU HD21 H 1 0.914 0.00 . . . . . . A 4 LEU HD21 . 30690 1 20 . 1 . 1 4 4 LEU HD22 H 1 0.914 0.00 . . . . . . A 4 LEU HD22 . 30690 1 21 . 1 . 1 4 4 LEU HD23 H 1 0.914 0.00 . . . . . . A 4 LEU HD23 . 30690 1 22 . 1 . 1 4 4 LEU CA C 13 55.251 0.00 . . . . . . A 4 LEU CA . 30690 1 23 . 1 . 1 4 4 LEU CB C 13 42.575 0.00 . . . . . . A 4 LEU CB . 30690 1 24 . 1 . 1 4 4 LEU N N 15 123.028 0.00 . . . . . . A 4 LEU N . 30690 1 25 . 1 . 1 5 5 SER H H 1 8.549 0.00 . . . . . . A 5 SER H . 30690 1 26 . 1 . 1 5 5 SER HA H 1 4.381 0.01 . . . . . . A 5 SER HA . 30690 1 27 . 1 . 1 5 5 SER HB2 H 1 3.991 0.00 . . . . . . A 5 SER HB2 . 30690 1 28 . 1 . 1 5 5 SER HB3 H 1 3.905 0.00 . . . . . . A 5 SER HB3 . 30690 1 29 . 1 . 1 5 5 SER CB C 13 63.734 0.00 . . . . . . A 5 SER CB . 30690 1 30 . 1 . 1 5 5 SER N N 15 115.402 0.00 . . . . . . A 5 SER N . 30690 1 31 . 1 . 1 6 6 DPP H H 1 8.125 0.00 . . . . . . A 6 DPP H . 30690 1 32 . 1 . 1 6 6 DPP N N 15 113.831 0.00 . . . . . . A 6 DPP N . 30690 1 33 . 1 . 1 6 6 DPP HA H 1 4.565 0.00 . . . . . . A 6 DPP HA . 30690 1 34 . 1 . 1 6 6 DPP HB2 H 1 4.048 0.00 . . . . . . A 6 DPP HB2 . 30690 1 35 . 1 . 1 6 6 DPP HB3 H 1 3.342 0.00 . . . . . . A 6 DPP HB3 . 30690 1 36 . 1 . 1 6 6 DPP HG1 H 1 8.030 0.00 . . . . . . A 6 DPP HG1 . 30690 1 37 . 1 . 1 6 6 DPP NG N 15 115.858 0.00 . . . . . . A 6 DPP NG . 30690 1 38 . 1 . 1 7 7 PHE H H 1 8.968 0.00 . . . . . . A 7 PHE H . 30690 1 39 . 1 . 1 7 7 PHE HA H 1 4.623 0.00 . . . . . . A 7 PHE HA . 30690 1 40 . 1 . 1 7 7 PHE HB2 H 1 3.039 0.00 . . . . . . A 7 PHE HB2 . 30690 1 41 . 1 . 1 7 7 PHE HB3 H 1 2.960 0.00 . . . . . . A 7 PHE HB3 . 30690 1 42 . 1 . 1 7 7 PHE HD2 H 1 7.081 0.00 . . . . . . A 7 PHE HD2 . 30690 1 43 . 1 . 1 7 7 PHE HE2 H 1 7.281 0.00 . . . . . . A 7 PHE HE2 . 30690 1 44 . 1 . 1 7 7 PHE HZ H 1 6.911 0.00 . . . . . . A 7 PHE HZ . 30690 1 45 . 1 . 1 7 7 PHE CB C 13 40.976 0.00 . . . . . . A 7 PHE CB . 30690 1 46 . 1 . 1 8 8 PHE H H 1 8.367 0.00 . . . . . . A 8 PHE H . 30690 1 47 . 1 . 1 8 8 PHE HA H 1 4.305 0.00 . . . . . . A 8 PHE HA . 30690 1 48 . 1 . 1 8 8 PHE HB2 H 1 3.181 0.00 . . . . . . A 8 PHE HB2 . 30690 1 49 . 1 . 1 8 8 PHE HE2 H 1 7.323 0.00 . . . . . . A 8 PHE HE2 . 30690 1 50 . 1 . 1 8 8 PHE HZ H 1 7.307 0.00 . . . . . . A 8 PHE HZ . 30690 1 51 . 1 . 1 8 8 PHE CA C 13 61.358 0.00 . . . . . . A 8 PHE CA . 30690 1 52 . 1 . 1 8 8 PHE CB C 13 39.909 0.00 . . . . . . A 8 PHE CB . 30690 1 53 . 1 . 1 9 9 ARG H H 1 8.905 0.00 . . . . . . A 9 ARG H . 30690 1 54 . 1 . 1 9 9 ARG HA H 1 3.871 0.00 . . . . . . A 9 ARG HA . 30690 1 55 . 1 . 1 9 9 ARG HG2 H 1 1.674 0.00 . . . . . . A 9 ARG HG2 . 30690 1 56 . 1 . 1 9 9 ARG HG3 H 1 1.599 0.01 . . . . . . A 9 ARG HG3 . 30690 1 57 . 1 . 1 9 9 ARG HD2 H 1 3.209 0.00 . . . . . . A 9 ARG HD2 . 30690 1 58 . 1 . 1 9 9 ARG HE H 1 7.619 0.00 . . . . . . A 9 ARG HE . 30690 1 59 . 1 . 1 9 9 ARG CA C 13 59.292 0.00 . . . . . . A 9 ARG CA . 30690 1 60 . 1 . 1 10 10 GLN H H 1 8.125 0.00 . . . . . . A 10 GLN H . 30690 1 61 . 1 . 1 10 10 GLN HA H 1 3.971 0.00 . . . . . . A 10 GLN HA . 30690 1 62 . 1 . 1 10 10 GLN HB2 H 1 1.826 0.00 . . . . . . A 10 GLN HB2 . 30690 1 63 . 1 . 1 10 10 GLN HB3 H 1 1.718 0.00 . . . . . . A 10 GLN HB3 . 30690 1 64 . 1 . 1 10 10 GLN HG2 H 1 2.418 0.00 . . . . . . A 10 GLN HG2 . 30690 1 65 . 1 . 1 10 10 GLN HG3 H 1 2.033 0.00 . . . . . . A 10 GLN HG3 . 30690 1 66 . 1 . 1 10 10 GLN CA C 13 58.539 0.00 . . . . . . A 10 GLN CA . 30690 1 67 . 1 . 1 11 11 PHE H H 1 7.611 0.00 . . . . . . A 11 PHE H . 30690 1 68 . 1 . 1 11 11 PHE HA H 1 4.450 0.00 . . . . . . A 11 PHE HA . 30690 1 69 . 1 . 1 11 11 PHE HB2 H 1 3.083 0.02 . . . . . . A 11 PHE HB2 . 30690 1 70 . 1 . 1 11 11 PHE HB3 H 1 2.878 0.00 . . . . . . A 11 PHE HB3 . 30690 1 71 . 1 . 1 11 11 PHE HD2 H 1 7.199 0.00 . . . . . . A 11 PHE HD2 . 30690 1 72 . 1 . 1 11 11 PHE HE2 H 1 7.224 0.00 . . . . . . A 11 PHE HE2 . 30690 1 73 . 1 . 1 11 11 PHE CA C 13 59.426 0.00 . . . . . . A 11 PHE CA . 30690 1 74 . 1 . 1 11 11 PHE CB C 13 39.730 0.00 . . . . . . A 11 PHE CB . 30690 1 75 . 1 . 1 11 11 PHE N N 15 116.651 0.00 . . . . . . A 11 PHE N . 30690 1 76 . 1 . 1 12 12 ILE H H 1 7.554 0.00 . . . . . . A 12 ILE H . 30690 1 77 . 1 . 1 12 12 ILE HA H 1 3.918 0.00 . . . . . . A 12 ILE HA . 30690 1 78 . 1 . 1 12 12 ILE HB H 1 1.959 0.00 . . . . . . A 12 ILE HB . 30690 1 79 . 1 . 1 12 12 ILE HG12 H 1 1.458 0.00 . . . . . . A 12 ILE HG12 . 30690 1 80 . 1 . 1 12 12 ILE HG13 H 1 1.167 0.00 . . . . . . A 12 ILE HG13 . 30690 1 81 . 1 . 1 12 12 ILE HG21 H 1 0.855 0.00 . . . . . . A 12 ILE HG21 . 30690 1 82 . 1 . 1 12 12 ILE HG22 H 1 0.855 0.00 . . . . . . A 12 ILE HG22 . 30690 1 83 . 1 . 1 12 12 ILE HG23 H 1 0.855 0.00 . . . . . . A 12 ILE HG23 . 30690 1 84 . 1 . 1 12 12 ILE HD11 H 1 0.801 0.00 . . . . . . A 12 ILE HD11 . 30690 1 85 . 1 . 1 12 12 ILE HD12 H 1 0.801 0.00 . . . . . . A 12 ILE HD12 . 30690 1 86 . 1 . 1 12 12 ILE HD13 H 1 0.801 0.00 . . . . . . A 12 ILE HD13 . 30690 1 87 . 1 . 1 12 12 ILE CA C 13 62.224 0.00 . . . . . . A 12 ILE CA . 30690 1 88 . 1 . 1 12 12 ILE CB C 13 37.729 0.00 . . . . . . A 12 ILE CB . 30690 1 89 . 1 . 1 12 12 ILE N N 15 116.807 0.00 . . . . . . A 12 ILE N . 30690 1 90 . 1 . 1 13 13 LEU H H 1 7.879 0.00 . . . . . . A 13 LEU H . 30690 1 91 . 1 . 1 13 13 LEU HA H 1 4.201 0.00 . . . . . . A 13 LEU HA . 30690 1 92 . 1 . 1 13 13 LEU HB2 H 1 1.705 0.00 . . . . . . A 13 LEU HB2 . 30690 1 93 . 1 . 1 13 13 LEU HB3 H 1 1.578 0.00 . . . . . . A 13 LEU HB3 . 30690 1 94 . 1 . 1 13 13 LEU HD11 H 1 0.907 0.00 . . . . . . A 13 LEU HD11 . 30690 1 95 . 1 . 1 13 13 LEU HD12 H 1 0.907 0.00 . . . . . . A 13 LEU HD12 . 30690 1 96 . 1 . 1 13 13 LEU HD13 H 1 0.907 0.00 . . . . . . A 13 LEU HD13 . 30690 1 97 . 1 . 1 13 13 LEU HD21 H 1 0.866 0.00 . . . . . . A 13 LEU HD21 . 30690 1 98 . 1 . 1 13 13 LEU HD22 H 1 0.866 0.00 . . . . . . A 13 LEU HD22 . 30690 1 99 . 1 . 1 13 13 LEU HD23 H 1 0.866 0.00 . . . . . . A 13 LEU HD23 . 30690 1 100 . 1 . 1 13 13 LEU CA C 13 55.931 0.00 . . . . . . A 13 LEU CA . 30690 1 101 . 1 . 1 13 13 LEU CB C 13 41.829 0.00 . . . . . . A 13 LEU CB . 30690 1 102 . 1 . 1 13 13 LEU N N 15 119.160 0.00 . . . . . . A 13 LEU N . 30690 1 103 . 1 . 1 14 14 GLN H H 1 7.815 0.00 . . . . . . A 14 GLN H . 30690 1 104 . 1 . 1 14 14 GLN HA H 1 4.214 0.00 . . . . . . A 14 GLN HA . 30690 1 105 . 1 . 1 14 14 GLN HB2 H 1 2.069 0.00 . . . . . . A 14 GLN HB2 . 30690 1 106 . 1 . 1 14 14 GLN HB3 H 1 1.974 0.00 . . . . . . A 14 GLN HB3 . 30690 1 107 . 1 . 1 14 14 GLN HG2 H 1 2.301 0.00 . . . . . . A 14 GLN HG2 . 30690 1 108 . 1 . 1 14 14 GLN HG3 H 1 2.308 0.00 . . . . . . A 14 GLN HG3 . 30690 1 109 . 1 . 1 14 14 GLN CB C 13 28.766 0.00 . . . . . . A 14 GLN CB . 30690 1 110 . 1 . 1 14 14 GLN N N 15 117.905 0.00 . . . . . . A 14 GLN N . 30690 1 111 . 1 . 1 15 15 ARG H H 1 7.977 0.00 . . . . . . A 15 ARG H . 30690 1 112 . 1 . 1 15 15 ARG HA H 1 4.260 0.00 . . . . . . A 15 ARG HA . 30690 1 113 . 1 . 1 15 15 ARG HB2 H 1 1.828 0.00 . . . . . . A 15 ARG HB2 . 30690 1 114 . 1 . 1 15 15 ARG HB3 H 1 1.710 0.00 . . . . . . A 15 ARG HB3 . 30690 1 115 . 1 . 1 15 15 ARG HG2 H 1 1.576 0.00 . . . . . . A 15 ARG HG2 . 30690 1 116 . 1 . 1 15 15 ARG CB C 13 30.609 0.00 . . . . . . A 15 ARG CB . 30690 1 117 . 1 . 1 15 15 ARG N N 15 120.908 0.00 . . . . . . A 15 ARG N . 30690 1 118 . 1 . 1 16 16 LYS H H 1 8.255 0.00 . . . . . . A 16 LYS H . 30690 1 119 . 1 . 1 16 16 LYS HA H 1 4.272 0.00 . . . . . . A 16 LYS HA . 30690 1 120 . 1 . 1 16 16 LYS HB2 H 1 1.849 0.00 . . . . . . A 16 LYS HB2 . 30690 1 121 . 1 . 1 16 16 LYS HB3 H 1 1.740 0.00 . . . . . . A 16 LYS HB3 . 30690 1 122 . 1 . 1 16 16 LYS HG2 H 1 1.446 0.01 . . . . . . A 16 LYS HG2 . 30690 1 123 . 1 . 1 16 16 LYS CA C 13 56.319 0.00 . . . . . . A 16 LYS CA . 30690 1 124 . 1 . 1 16 16 LYS CB C 13 32.963 0.00 . . . . . . A 16 LYS CB . 30690 1 125 . 1 . 1 16 16 LYS N N 15 122.812 0.00 . . . . . . A 16 LYS N . 30690 1 126 . 1 . 1 17 17 LYS H H 1 7.922 0.00 . . . . . . A 17 LYS H . 30690 1 127 . 1 . 1 17 17 LYS HA H 1 4.107 0.00 . . . . . . A 17 LYS HA . 30690 1 128 . 1 . 1 17 17 LYS HB2 H 1 1.788 0.00 . . . . . . A 17 LYS HB2 . 30690 1 129 . 1 . 1 17 17 LYS HB3 H 1 1.701 0.00 . . . . . . A 17 LYS HB3 . 30690 1 130 . 1 . 1 17 17 LYS HG2 H 1 1.384 0.00 . . . . . . A 17 LYS HG2 . 30690 1 131 . 1 . 1 17 17 LYS CA C 13 57.806 0.00 . . . . . . A 17 LYS CA . 30690 1 132 . 1 . 1 17 17 LYS CB C 13 33.560 0.00 . . . . . . A 17 LYS CB . 30690 1 133 . 1 . 1 17 17 LYS N N 15 128.175 0.00 . . . . . . A 17 LYS N . 30690 1 stop_ save_