################################### # 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 30428 _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 $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' . . . 30428 1 2 '2D 1H-1H TOCSY' . . . 30428 1 3 '2D 1H-1H NOESY' . . . 30428 1 4 '2D 1H-15N HSQC' . . . 30428 1 5 '2D 1H-13C HSQC' . . . 30428 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 2 2 MET HA H 1 4.449 0.00 . . . . . . A 2 MET HA . 30428 1 2 . 1 1 2 2 MET HB2 H 1 2.064 0.00 . . . . . . A 2 MET HB2 . 30428 1 3 . 1 1 2 2 MET HB3 H 1 2.033 0.00 . . . . . . A 2 MET HB3 . 30428 1 4 . 1 1 2 2 MET HG2 H 1 2.575 0.00 . . . . . . A 2 MET HG2 . 30428 1 5 . 1 1 2 2 MET CA C 13 53.257 0.00 . . . . . . A 2 MET CA . 30428 1 6 . 1 1 3 3 ALA H H 1 8.773 0.00 . . . . . . A 3 ALA H . 30428 1 7 . 1 1 3 3 ALA HA H 1 4.363 0.00 . . . . . . A 3 ALA HA . 30428 1 8 . 1 1 3 3 ALA HB1 H 1 1.413 0.00 . . . . . . A 3 ALA HB1 . 30428 1 9 . 1 1 3 3 ALA HB2 H 1 1.413 0.00 . . . . . . A 3 ALA HB2 . 30428 1 10 . 1 1 3 3 ALA HB3 H 1 1.413 0.00 . . . . . . A 3 ALA HB3 . 30428 1 11 . 1 1 3 3 ALA CA C 13 50.507 0.00 . . . . . . A 3 ALA CA . 30428 1 12 . 1 1 3 3 ALA CB C 13 16.124 0.00 . . . . . . A 3 ALA CB . 30428 1 13 . 1 1 3 3 ALA N N 15 127.415 0.00 . . . . . . A 3 ALA N . 30428 1 14 . 1 1 4 4 LEU H H 1 8.755 0.00 . . . . . . A 4 LEU H . 30428 1 15 . 1 1 4 4 LEU HA H 1 4.120 0.00 . . . . . . A 4 LEU HA . 30428 1 16 . 1 1 4 4 LEU HB2 H 1 1.767 0.00 . . . . . . A 4 LEU HB2 . 30428 1 17 . 1 1 4 4 LEU HB3 H 1 1.579 0.01 . . . . . . A 4 LEU HB3 . 30428 1 18 . 1 1 4 4 LEU HG H 1 1.720 0.00 . . . . . . A 4 LEU HG . 30428 1 19 . 1 1 4 4 LEU HD11 H 1 0.925 0.00 . . . . . . A 4 LEU HD11 . 30428 1 20 . 1 1 4 4 LEU HD12 H 1 0.925 0.00 . . . . . . A 4 LEU HD12 . 30428 1 21 . 1 1 4 4 LEU HD13 H 1 0.925 0.00 . . . . . . A 4 LEU HD13 . 30428 1 22 . 1 1 4 4 LEU HD21 H 1 0.838 0.00 . . . . . . A 4 LEU HD21 . 30428 1 23 . 1 1 4 4 LEU HD22 H 1 0.838 0.00 . . . . . . A 4 LEU HD22 . 30428 1 24 . 1 1 4 4 LEU HD23 H 1 0.838 0.00 . . . . . . A 4 LEU HD23 . 30428 1 25 . 1 1 4 4 LEU CA C 13 55.163 0.00 . . . . . . A 4 LEU CA . 30428 1 26 . 1 1 4 4 LEU CB C 13 39.581 0.00 . . . . . . A 4 LEU CB . 30428 1 27 . 1 1 4 4 LEU N N 15 120.818 0.00 . . . . . . A 4 LEU N . 30428 1 28 . 1 1 5 5 SER H H 1 8.396 0.00 . . . . . . A 5 SER H . 30428 1 29 . 1 1 5 5 SER HA H 1 4.078 0.00 . . . . . . A 5 SER HA . 30428 1 30 . 1 1 5 5 SER HB2 H 1 3.932 0.00 . . . . . . A 5 SER HB2 . 30428 1 31 . 1 1 5 5 SER CA C 13 59.339 0.00 . . . . . . A 5 SER CA . 30428 1 32 . 1 1 5 5 SER CB C 13 59.754 0.00 . . . . . . A 5 SER CB . 30428 1 33 . 1 1 5 5 SER N N 15 113.861 0.00 . . . . . . A 5 SER N . 30428 1 34 . 1 1 6 6 LYS H H 1 7.557 0.00 . . . . . . A 6 LYS H . 30428 1 35 . 1 1 6 6 LYS HA H 1 3.958 0.00 . . . . . . A 6 LYS HA . 30428 1 36 . 1 1 6 6 LYS HB2 H 1 1.852 0.00 . . . . . . A 6 LYS HB2 . 30428 1 37 . 1 1 6 6 LYS HB3 H 1 1.796 0.00 . . . . . . A 6 LYS HB3 . 30428 1 38 . 1 1 6 6 LYS HG2 H 1 1.369 0.00 . . . . . . A 6 LYS HG2 . 30428 1 39 . 1 1 6 6 LYS HG3 H 1 1.348 0.00 . . . . . . A 6 LYS HG3 . 30428 1 40 . 1 1 6 6 LYS HD2 H 1 1.409 0.00 . . . . . . A 6 LYS HD2 . 30428 1 41 . 1 1 6 6 LYS HE2 H 1 2.948 0.00 . . . . . . A 6 LYS HE2 . 30428 1 42 . 1 1 6 6 LYS CA C 13 56.745 0.00 . . . . . . A 6 LYS CA . 30428 1 43 . 1 1 6 6 LYS CB C 13 29.759 0.00 . . . . . . A 6 LYS CB . 30428 1 44 . 1 1 6 6 LYS N N 15 122.215 0.00 . . . . . . A 6 LYS N . 30428 1 45 . 1 1 7 7 PHE H H 1 7.947 0.00 . . . . . . A 7 PHE H . 30428 1 46 . 1 1 7 7 PHE HA H 1 4.313 0.00 . . . . . . A 7 PHE HA . 30428 1 47 . 1 1 7 7 PHE HB2 H 1 3.175 0.00 . . . . . . A 7 PHE HB2 . 30428 1 48 . 1 1 7 7 PHE HB3 H 1 3.060 0.00 . . . . . . A 7 PHE HB3 . 30428 1 49 . 1 1 7 7 PHE HE2 H 1 6.963 0.00 . . . . . . A 7 PHE HE2 . 30428 1 50 . 1 1 7 7 PHE CA C 13 58.405 0.00 . . . . . . A 7 PHE CA . 30428 1 51 . 1 1 7 7 PHE CB C 13 36.417 0.00 . . . . . . A 7 PHE CB . 30428 1 52 . 1 1 7 7 PHE N N 15 118.373 0.00 . . . . . . A 7 PHE N . 30428 1 53 . 1 1 8 8 PHE H H 1 8.264 0.00 . . . . . . A 8 PHE H . 30428 1 54 . 1 1 8 8 PHE HA H 1 4.124 0.00 . . . . . . A 8 PHE HA . 30428 1 55 . 1 1 8 8 PHE HB2 H 1 3.138 0.00 . . . . . . A 8 PHE HB2 . 30428 1 56 . 1 1 8 8 PHE HE2 H 1 7.204 0.00 . . . . . . A 8 PHE HE2 . 30428 1 57 . 1 1 8 8 PHE HZ H 1 7.162 0.00 . . . . . . A 8 PHE HZ . 30428 1 58 . 1 1 8 8 PHE CA C 13 58.750 0.00 . . . . . . A 8 PHE CA . 30428 1 59 . 1 1 8 8 PHE CB C 13 36.871 0.00 . . . . . . A 8 PHE CB . 30428 1 60 . 1 1 8 8 PHE N N 15 117.377 0.00 . . . . . . A 8 PHE N . 30428 1 61 . 1 1 9 9 ARG H H 1 8.273 0.00 . . . . . . A 9 ARG H . 30428 1 62 . 1 1 9 9 ARG HA H 1 3.802 0.00 . . . . . . A 9 ARG HA . 30428 1 63 . 1 1 9 9 ARG HB2 H 1 1.929 0.00 . . . . . . A 9 ARG HB2 . 30428 1 64 . 1 1 9 9 ARG HB3 H 1 1.766 0.00 . . . . . . A 9 ARG HB3 . 30428 1 65 . 1 1 9 9 ARG HG2 H 1 1.559 0.00 . . . . . . A 9 ARG HG2 . 30428 1 66 . 1 1 9 9 ARG HD2 H 1 3.200 0.00 . . . . . . A 9 ARG HD2 . 30428 1 67 . 1 1 9 9 ARG HD3 H 1 3.168 0.00 . . . . . . A 9 ARG HD3 . 30428 1 68 . 1 1 9 9 ARG HE H 1 7.467 0.00 . . . . . . A 9 ARG HE . 30428 1 69 . 1 1 9 9 ARG CA C 13 57.485 0.00 . . . . . . A 9 ARG CA . 30428 1 70 . 1 1 9 9 ARG CB C 13 27.523 0.00 . . . . . . A 9 ARG CB . 30428 1 71 . 1 1 9 9 ARG N N 15 119.159 0.00 . . . . . . A 9 ARG N . 30428 1 72 . 1 1 10 10 ASP H H 1 8.388 0.00 . . . . . . A 10 ASP H . 30428 1 73 . 1 1 10 10 ASP HA H 1 4.280 0.00 . . . . . . A 10 ASP HA . 30428 1 74 . 1 1 10 10 ASP HB2 H 1 2.608 0.00 . . . . . . A 10 ASP HB2 . 30428 1 75 . 1 1 10 10 ASP HB3 H 1 2.320 0.00 . . . . . . A 10 ASP HB3 . 30428 1 76 . 1 1 10 10 ASP CA C 13 54.288 0.00 . . . . . . A 10 ASP CA . 30428 1 77 . 1 1 10 10 ASP CB C 13 37.488 0.00 . . . . . . A 10 ASP CB . 30428 1 78 . 1 1 10 10 ASP N N 15 117.659 0.00 . . . . . . A 10 ASP N . 30428 1 79 . 1 1 11 11 PHE H H 1 7.937 0.00 . . . . . . A 11 PHE H . 30428 1 80 . 1 1 11 11 PHE HA H 1 4.183 0.00 . . . . . . A 11 PHE HA . 30428 1 81 . 1 1 11 11 PHE HB2 H 1 2.885 0.00 . . . . . . A 11 PHE HB2 . 30428 1 82 . 1 1 11 11 PHE HB3 H 1 2.707 0.00 . . . . . . A 11 PHE HB3 . 30428 1 83 . 1 1 11 11 PHE HE2 H 1 7.050 0.01 . . . . . . A 11 PHE HE2 . 30428 1 84 . 1 1 11 11 PHE CA C 13 57.729 0.00 . . . . . . A 11 PHE CA . 30428 1 85 . 1 1 11 11 PHE CB C 13 37.053 0.00 . . . . . . A 11 PHE CB . 30428 1 86 . 1 1 11 11 PHE N N 15 118.331 0.00 . . . . . . A 11 PHE N . 30428 1 87 . 1 1 12 12 ILE H H 1 7.675 0.00 . . . . . . A 12 ILE H . 30428 1 88 . 1 1 12 12 ILE HA H 1 3.715 0.00 . . . . . . A 12 ILE HA . 30428 1 89 . 1 1 12 12 ILE HB H 1 1.907 0.00 . . . . . . A 12 ILE HB . 30428 1 90 . 1 1 12 12 ILE HG12 H 1 1.463 0.00 . . . . . . A 12 ILE HG12 . 30428 1 91 . 1 1 12 12 ILE HG13 H 1 1.170 0.00 . . . . . . A 12 ILE HG13 . 30428 1 92 . 1 1 12 12 ILE HG21 H 1 0.776 0.00 . . . . . . A 12 ILE HG21 . 30428 1 93 . 1 1 12 12 ILE HG22 H 1 0.776 0.00 . . . . . . A 12 ILE HG22 . 30428 1 94 . 1 1 12 12 ILE HG23 H 1 0.776 0.00 . . . . . . A 12 ILE HG23 . 30428 1 95 . 1 1 12 12 ILE HD11 H 1 0.740 0.00 . . . . . . A 12 ILE HD11 . 30428 1 96 . 1 1 12 12 ILE HD12 H 1 0.740 0.00 . . . . . . A 12 ILE HD12 . 30428 1 97 . 1 1 12 12 ILE HD13 H 1 0.740 0.00 . . . . . . A 12 ILE HD13 . 30428 1 98 . 1 1 12 12 ILE CA C 13 60.262 0.00 . . . . . . A 12 ILE CA . 30428 1 99 . 1 1 12 12 ILE CB C 13 34.808 0.00 . . . . . . A 12 ILE CB . 30428 1 100 . 1 1 12 12 ILE N N 15 116.784 0.00 . . . . . . A 12 ILE N . 30428 1 101 . 1 1 13 13 LEU H H 1 7.932 0.00 . . . . . . A 13 LEU H . 30428 1 102 . 1 1 13 13 LEU HA H 1 4.049 0.00 . . . . . . A 13 LEU HA . 30428 1 103 . 1 1 13 13 LEU HB2 H 1 1.776 0.00 . . . . . . A 13 LEU HB2 . 30428 1 104 . 1 1 13 13 LEU HB3 H 1 1.517 0.00 . . . . . . A 13 LEU HB3 . 30428 1 105 . 1 1 13 13 LEU HG H 1 1.607 0.00 . . . . . . A 13 LEU HG . 30428 1 106 . 1 1 13 13 LEU HD11 H 1 0.872 0.00 . . . . . . A 13 LEU HD11 . 30428 1 107 . 1 1 13 13 LEU HD12 H 1 0.872 0.00 . . . . . . A 13 LEU HD12 . 30428 1 108 . 1 1 13 13 LEU HD13 H 1 0.872 0.00 . . . . . . A 13 LEU HD13 . 30428 1 109 . 1 1 13 13 LEU HD21 H 1 0.817 0.00 . . . . . . A 13 LEU HD21 . 30428 1 110 . 1 1 13 13 LEU HD22 H 1 0.817 0.00 . . . . . . A 13 LEU HD22 . 30428 1 111 . 1 1 13 13 LEU HD23 H 1 0.817 0.00 . . . . . . A 13 LEU HD23 . 30428 1 112 . 1 1 13 13 LEU CA C 13 52.804 0.00 . . . . . . A 13 LEU CA . 30428 1 113 . 1 1 13 13 LEU CB C 13 39.097 0.00 . . . . . . A 13 LEU CB . 30428 1 114 . 1 1 13 13 LEU N N 15 118.227 0.00 . . . . . . A 13 LEU N . 30428 1 115 . 1 1 14 14 GLN H H 1 7.658 0.00 . . . . . . A 14 GLN H . 30428 1 116 . 1 1 14 14 GLN HA H 1 4.099 0.00 . . . . . . A 14 GLN HA . 30428 1 117 . 1 1 14 14 GLN HB2 H 1 2.017 0.00 . . . . . . A 14 GLN HB2 . 30428 1 118 . 1 1 14 14 GLN HB3 H 1 1.934 0.00 . . . . . . A 14 GLN HB3 . 30428 1 119 . 1 1 14 14 GLN HG2 H 1 2.280 0.00 . . . . . . A 14 GLN HG2 . 30428 1 120 . 1 1 14 14 GLN HG3 H 1 2.244 0.00 . . . . . . A 14 GLN HG3 . 30428 1 121 . 1 1 14 14 GLN HE22 H 1 7.408 0.00 . . . . . . A 14 GLN HE22 . 30428 1 122 . 1 1 14 14 GLN CA C 13 53.643 0.00 . . . . . . A 14 GLN CA . 30428 1 123 . 1 1 14 14 GLN CB C 13 25.819 0.00 . . . . . . A 14 GLN CB . 30428 1 124 . 1 1 14 14 GLN N N 15 116.484 0.00 . . . . . . A 14 GLN N . 30428 1 125 . 1 1 15 15 ARG H H 1 7.638 0.00 . . . . . . A 15 ARG H . 30428 1 126 . 1 1 15 15 ARG HA H 1 4.135 0.00 . . . . . . A 15 ARG HA . 30428 1 127 . 1 1 15 15 ARG HB2 H 1 1.755 0.00 . . . . . . A 15 ARG HB2 . 30428 1 128 . 1 1 15 15 ARG HB3 H 1 1.611 0.00 . . . . . . A 15 ARG HB3 . 30428 1 129 . 1 1 15 15 ARG HG2 H 1 1.487 0.00 . . . . . . A 15 ARG HG2 . 30428 1 130 . 1 1 15 15 ARG HG3 H 1 1.452 0.00 . . . . . . A 15 ARG HG3 . 30428 1 131 . 1 1 15 15 ARG HD2 H 1 2.984 0.00 . . . . . . A 15 ARG HD2 . 30428 1 132 . 1 1 15 15 ARG HD3 H 1 2.958 0.00 . . . . . . A 15 ARG HD3 . 30428 1 133 . 1 1 15 15 ARG HE H 1 7.399 0.00 . . . . . . A 15 ARG HE . 30428 1 134 . 1 1 15 15 ARG CA C 13 53.540 0.00 . . . . . . A 15 ARG CA . 30428 1 135 . 1 1 15 15 ARG CB C 13 27.818 0.00 . . . . . . A 15 ARG CB . 30428 1 136 . 1 1 15 15 ARG N N 15 119.434 0.00 . . . . . . A 15 ARG N . 30428 1 137 . 1 1 16 16 LYS H H 1 8.035 0.00 . . . . . . A 16 LYS H . 30428 1 138 . 1 1 16 16 LYS HA H 1 4.215 0.00 . . . . . . A 16 LYS HA . 30428 1 139 . 1 1 16 16 LYS HB2 H 1 1.801 0.00 . . . . . . A 16 LYS HB2 . 30428 1 140 . 1 1 16 16 LYS HB3 H 1 1.669 0.00 . . . . . . A 16 LYS HB3 . 30428 1 141 . 1 1 16 16 LYS HG2 H 1 1.388 0.00 . . . . . . A 16 LYS HG2 . 30428 1 142 . 1 1 16 16 LYS HD2 H 1 1.608 0.00 . . . . . . A 16 LYS HD2 . 30428 1 143 . 1 1 16 16 LYS CA C 13 53.650 0.00 . . . . . . A 16 LYS CA . 30428 1 144 . 1 1 16 16 LYS CB C 13 30.275 0.00 . . . . . . A 16 LYS CB . 30428 1 145 . 1 1 16 16 LYS N N 15 121.996 0.00 . . . . . . A 16 LYS N . 30428 1 146 . 1 1 17 17 LYS H H 1 7.792 0.00 . . . . . . A 17 LYS H . 30428 1 147 . 1 1 17 17 LYS HA H 1 4.044 0.00 . . . . . . A 17 LYS HA . 30428 1 148 . 1 1 17 17 LYS HB2 H 1 1.737 0.00 . . . . . . A 17 LYS HB2 . 30428 1 149 . 1 1 17 17 LYS HB3 H 1 1.641 0.00 . . . . . . A 17 LYS HB3 . 30428 1 150 . 1 1 17 17 LYS HG2 H 1 1.331 0.00 . . . . . . A 17 LYS HG2 . 30428 1 151 . 1 1 17 17 LYS HD2 H 1 1.599 0.00 . . . . . . A 17 LYS HD2 . 30428 1 152 . 1 1 17 17 LYS CA C 13 55.130 0.00 . . . . . . A 17 LYS CA . 30428 1 153 . 1 1 17 17 LYS CB C 13 30.949 0.00 . . . . . . A 17 LYS CB . 30428 1 154 . 1 1 17 17 LYS N N 15 127.796 0.00 . . . . . . A 17 LYS N . 30428 1 stop_ save_