################################### # 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 30745 _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 NOESY' . . . 30745 1 2 '2D TOCSY' . . . 30745 1 3 '2D 1H-13C HSQC' . . . 30745 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 H H 1 9.5985 0.0 . 1 . . . . A 1 GLY H1 . 30745 1 2 . 1 . 1 1 1 GLY CA C 13 43.577 0.0 . 1 . . . . A 1 GLY CA . 30745 1 3 . 1 . 1 2 2 ILE H H 1 9.007 0.0 . 1 . . . . A 2 ILE H . 30745 1 4 . 1 . 1 2 2 ILE HA H 1 4.06891666667 0.0 . 1 . . . . A 2 ILE HA . 30745 1 5 . 1 . 1 2 2 ILE HB H 1 1.77233333333 0.0 . 1 . . . . A 2 ILE HB . 30745 1 6 . 1 . 1 2 2 ILE HG12 H 1 1.207 0.0 . 2 . . . . A 2 ILE HG12 . 30745 1 7 . 1 . 1 2 2 ILE HG21 H 1 1.453 0.0 . 1 . . . . A 2 ILE HG21 . 30745 1 8 . 1 . 1 2 2 ILE HG22 H 1 1.453 0.0 . 1 . . . . A 2 ILE HG22 . 30745 1 9 . 1 . 1 2 2 ILE HG23 H 1 1.453 0.0 . 1 . . . . A 2 ILE HG23 . 30745 1 10 . 1 . 1 2 2 ILE HD11 H 1 0.955666666667 0.0 . 1 . . . . A 2 ILE HD11 . 30745 1 11 . 1 . 1 2 2 ILE HD12 H 1 0.955666666667 0.0 . 1 . . . . A 2 ILE HD12 . 30745 1 12 . 1 . 1 2 2 ILE HD13 H 1 0.955666666667 0.0 . 1 . . . . A 2 ILE HD13 . 30745 1 13 . 1 . 1 2 2 ILE CA C 13 58.382 0.0 . 1 . . . . A 2 ILE CA . 30745 1 14 . 1 . 1 2 2 ILE CB C 13 40.924 0.0 . 1 . . . . A 2 ILE CB . 30745 1 15 . 1 . 1 2 2 ILE CG1 C 13 24.272 0.0 . 1 . . . . A 2 ILE CG1 . 30745 1 16 . 1 . 1 2 2 ILE CD1 C 13 13.662 0.0 . 1 . . . . A 2 ILE CD1 . 30745 1 17 . 1 . 1 2 2 ILE N N 15 119.303 0.0 . 1 . . . . A 2 ILE N . 30745 1 18 . 1 . 1 3 3 LEU H H 1 8.14116666667 0.0 . 1 . . . . A 3 LEU H . 30745 1 19 . 1 . 1 3 3 LEU HA H 1 3.8995 0.0 . 1 . . . . A 3 LEU HA . 30745 1 20 . 1 . 1 3 3 LEU HB2 H 1 1.743 0.0 . 2 . . . . A 3 LEU HB2 . 30745 1 21 . 1 . 1 3 3 LEU HG H 1 0.992333333333 0.0 . 1 . . . . A 3 LEU HG . 30745 1 22 . 1 . 1 3 3 LEU HD11 H 1 0.834 0.0 . 2 . . . . A 3 LEU HD11 . 30745 1 23 . 1 . 1 3 3 LEU HD12 H 1 0.834 0.0 . 2 . . . . A 3 LEU HD12 . 30745 1 24 . 1 . 1 3 3 LEU HD13 H 1 0.834 0.0 . 2 . . . . A 3 LEU HD13 . 30745 1 25 . 1 . 1 3 3 LEU CA C 13 55.2 0.0 . 1 . . . . A 3 LEU CA . 30745 1 26 . 1 . 1 3 3 LEU CB C 13 43.4475 0.0 . 1 . . . . A 3 LEU CB . 30745 1 27 . 1 . 1 3 3 LEU CG C 13 24.534 0.0 . 1 . . . . A 3 LEU CG . 30745 1 28 . 1 . 1 3 3 LEU CD1 C 13 26.908 0.0 . 2 . . . . A 3 LEU CD1 . 30745 1 29 . 1 . 1 3 3 LEU N N 15 118.553 0.0 . 1 . . . . A 3 LEU N . 30745 1 30 . 1 . 1 4 4 ASP H H 1 7.85175 0.0 . 1 . . . . A 4 ASP H . 30745 1 31 . 1 . 1 4 4 ASP HA H 1 4.31475 0.0 . 1 . . . . A 4 ASP HA . 30745 1 32 . 1 . 1 4 4 ASP CA C 13 57.314 0.0 . 1 . . . . A 4 ASP CA . 30745 1 33 . 1 . 1 4 4 ASP CB C 13 40.401 0.0 . 1 . . . . A 4 ASP CB . 30745 1 34 . 1 . 1 4 4 ASP N N 15 120.688 0.0 . 1 . . . . A 4 ASP N . 30745 1 35 . 1 . 1 5 5 ALA H H 1 7.84425 0.0 . 1 . . . . A 5 ALA H . 30745 1 36 . 1 . 1 5 5 ALA HA H 1 4.20225 0.0 . 1 . . . . A 5 ALA HA . 30745 1 37 . 1 . 1 5 5 ALA HB1 H 1 1.58275 0.0 . 1 . . . . A 5 ALA HB1 . 30745 1 38 . 1 . 1 5 5 ALA HB2 H 1 1.58275 0.0 . 1 . . . . A 5 ALA HB2 . 30745 1 39 . 1 . 1 5 5 ALA HB3 H 1 1.58275 0.0 . 1 . . . . A 5 ALA HB3 . 30745 1 40 . 1 . 1 5 5 ALA CA C 13 55.159 0.0 . 1 . . . . A 5 ALA CA . 30745 1 41 . 1 . 1 5 5 ALA CB C 13 19.178 0.0 . 1 . . . . A 5 ALA CB . 30745 1 42 . 1 . 1 5 5 ALA N N 15 120.018 0.0 . 1 . . . . A 5 ALA N . 30745 1 43 . 1 . 1 6 6 ILE H H 1 8.2285 0.0 . 1 . . . . A 6 ILE H . 30745 1 44 . 1 . 1 6 6 ILE HA H 1 3.68114285714 0.0 . 1 . . . . A 6 ILE HA . 30745 1 45 . 1 . 1 6 6 ILE HB H 1 2.05483333333 0.0 . 1 . . . . A 6 ILE HB . 30745 1 46 . 1 . 1 6 6 ILE HG12 H 1 1.154 0.0 . 2 . . . . A 6 ILE HG12 . 30745 1 47 . 1 . 1 6 6 ILE HG21 H 1 0.92 0.0 . 1 . . . . A 6 ILE HG21 . 30745 1 48 . 1 . 1 6 6 ILE HG22 H 1 0.92 0.0 . 1 . . . . A 6 ILE HG22 . 30745 1 49 . 1 . 1 6 6 ILE HG23 H 1 0.92 0.0 . 1 . . . . A 6 ILE HG23 . 30745 1 50 . 1 . 1 6 6 ILE HD11 H 1 1.014375 0.0 . 1 . . . . A 6 ILE HD11 . 30745 1 51 . 1 . 1 6 6 ILE HD12 H 1 1.014375 0.0 . 1 . . . . A 6 ILE HD12 . 30745 1 52 . 1 . 1 6 6 ILE HD13 H 1 1.014375 0.0 . 1 . . . . A 6 ILE HD13 . 30745 1 53 . 1 . 1 6 6 ILE CA C 13 65.363 0.0 . 1 . . . . A 6 ILE CA . 30745 1 54 . 1 . 1 6 6 ILE CB C 13 37.549 0.0 . 1 . . . . A 6 ILE CB . 30745 1 55 . 1 . 1 6 6 ILE CG1 C 13 29.219 0.0 . 1 . . . . A 6 ILE CG1 . 30745 1 56 . 1 . 1 6 6 ILE CG2 C 13 17.501 0.0 . 1 . . . . A 6 ILE CG2 . 30745 1 57 . 1 . 1 6 6 ILE CD1 C 13 13.614 0.0 . 1 . . . . A 6 ILE CD1 . 30745 1 58 . 1 . 1 6 6 ILE N N 15 117.386 0.0 . 1 . . . . A 6 ILE N . 30745 1 59 . 1 . 1 7 7 LYS H H 1 8.32275 0.0 . 1 . . . . A 7 LYS H . 30745 1 60 . 1 . 1 7 7 LYS HA H 1 3.8738 0.0 . 1 . . . . A 7 LYS HA . 30745 1 61 . 1 . 1 7 7 LYS HB2 H 1 1.9335 0.0 . 2 . . . . A 7 LYS HB2 . 30745 1 62 . 1 . 1 7 7 LYS HG2 H 1 1.40176923077 0.0 . 2 . . . . A 7 LYS HG2 . 30745 1 63 . 1 . 1 7 7 LYS HD2 H 1 1.6508 0.0 . 2 . . . . A 7 LYS HD2 . 30745 1 64 . 1 . 1 7 7 LYS HE2 H 1 1.418 0.0 . 2 . . . . A 7 LYS HE2 . 30745 1 65 . 1 . 1 7 7 LYS HZ1 H 1 7.57125 0.0 . 1 . . . . A 7 LYS HZ1 . 30745 1 66 . 1 . 1 7 7 LYS HZ2 H 1 7.57125 0.0 . 1 . . . . A 7 LYS HZ2 . 30745 1 67 . 1 . 1 7 7 LYS HZ3 H 1 7.57125 0.0 . 1 . . . . A 7 LYS HZ3 . 30745 1 68 . 1 . 1 7 7 LYS CA C 13 60.753 0.0 . 1 . . . . A 7 LYS CA . 30745 1 69 . 1 . 1 7 7 LYS CB C 13 29.819 0.0 . 1 . . . . A 7 LYS CB . 30745 1 70 . 1 . 1 7 7 LYS CG C 13 26.204 0.0 . 1 . . . . A 7 LYS CG . 30745 1 71 . 1 . 1 7 7 LYS CD C 13 29.23 0.0 . 1 . . . . A 7 LYS CD . 30745 1 72 . 1 . 1 7 7 LYS CE C 13 41.965 0.0 . 1 . . . . A 7 LYS CE . 30745 1 73 . 1 . 1 7 7 LYS N N 15 117.897 0.0 . 1 . . . . A 7 LYS N . 30745 1 74 . 1 . 1 8 8 ALA H H 1 7.81675 0.0 . 1 . . . . A 8 ALA H . 30745 1 75 . 1 . 1 8 8 ALA HA H 1 4.1625 0.0 . 1 . . . . A 8 ALA HA . 30745 1 76 . 1 . 1 8 8 ALA HB1 H 1 1.553 0.0 . 1 . . . . A 8 ALA HB1 . 30745 1 77 . 1 . 1 8 8 ALA HB2 H 1 1.553 0.0 . 1 . . . . A 8 ALA HB2 . 30745 1 78 . 1 . 1 8 8 ALA HB3 H 1 1.553 0.0 . 1 . . . . A 8 ALA HB3 . 30745 1 79 . 1 . 1 8 8 ALA CA C 13 54.152 0.0 . 1 . . . . A 8 ALA CA . 30745 1 80 . 1 . 1 8 8 ALA CB C 13 18.224 0.0 . 1 . . . . A 8 ALA CB . 30745 1 81 . 1 . 1 8 8 ALA N N 15 119.44 0.0 . 1 . . . . A 8 ALA N . 30745 1 82 . 1 . 1 9 9 ILE H H 1 8.1484 0.0 . 1 . . . . A 9 ILE H . 30745 1 83 . 1 . 1 9 9 ILE HA H 1 3.75657142857 0.0 . 1 . . . . A 9 ILE HA . 30745 1 84 . 1 . 1 9 9 ILE HB H 1 1.9965 0.0 . 1 . . . . A 9 ILE HB . 30745 1 85 . 1 . 1 9 9 ILE HG12 H 1 0.941 0.0 . 2 . . . . A 9 ILE HG12 . 30745 1 86 . 1 . 1 9 9 ILE HG21 H 1 0.95475 0.0 . 1 . . . . A 9 ILE HG21 . 30745 1 87 . 1 . 1 9 9 ILE HG22 H 1 0.95475 0.0 . 1 . . . . A 9 ILE HG22 . 30745 1 88 . 1 . 1 9 9 ILE HG23 H 1 0.95475 0.0 . 1 . . . . A 9 ILE HG23 . 30745 1 89 . 1 . 1 9 9 ILE HD11 H 1 0.883 0.0 . 1 . . . . A 9 ILE HD11 . 30745 1 90 . 1 . 1 9 9 ILE HD12 H 1 0.883 0.0 . 1 . . . . A 9 ILE HD12 . 30745 1 91 . 1 . 1 9 9 ILE HD13 H 1 0.883 0.0 . 1 . . . . A 9 ILE HD13 . 30745 1 92 . 1 . 1 9 9 ILE CA C 13 64.935 0.0 . 1 . . . . A 9 ILE CA . 30745 1 93 . 1 . 1 9 9 ILE CB C 13 38.058 0.0 . 1 . . . . A 9 ILE CB . 30745 1 94 . 1 . 1 9 9 ILE CG1 C 13 17.761 0.0 . 1 . . . . A 9 ILE CG1 . 30745 1 95 . 1 . 1 9 9 ILE CD1 C 13 12.856 0.0 . 1 . . . . A 9 ILE CD1 . 30745 1 96 . 1 . 1 9 9 ILE N N 15 117.545 0.0 . 1 . . . . A 9 ILE N . 30745 1 97 . 1 . 1 10 10 ALA H H 1 8.397 0.0 . 1 . . . . A 10 ALA H . 30745 1 98 . 1 . 1 10 10 ALA HA H 1 3.97725 0.0 . 1 . . . . A 10 ALA HA . 30745 1 99 . 1 . 1 10 10 ALA HB1 H 1 1.47425 0.0 . 1 . . . . A 10 ALA HB1 . 30745 1 100 . 1 . 1 10 10 ALA HB2 H 1 1.47425 0.0 . 1 . . . . A 10 ALA HB2 . 30745 1 101 . 1 . 1 10 10 ALA HB3 H 1 1.47425 0.0 . 1 . . . . A 10 ALA HB3 . 30745 1 102 . 1 . 1 10 10 ALA CA C 13 55.261 0.0 . 1 . . . . A 10 ALA CA . 30745 1 103 . 1 . 1 10 10 ALA CB C 13 19.032 0.0 . 1 . . . . A 10 ALA CB . 30745 1 104 . 1 . 1 10 10 ALA N N 15 118.493 0.0 . 1 . . . . A 10 ALA N . 30745 1 105 . 1 . 1 11 11 LYS H H 1 8.07 0.0 . 1 . . . . A 11 LYS H . 30745 1 106 . 1 . 1 11 11 LYS HA H 1 4.02758333333 0.0 . 1 . . . . A 11 LYS HA . 30745 1 107 . 1 . 1 11 11 LYS HB2 H 1 1.93625 0.0 . 2 . . . . A 11 LYS HB2 . 30745 1 108 . 1 . 1 11 11 LYS HG2 H 1 1.6195 0.0 . 2 . . . . A 11 LYS HG2 . 30745 1 109 . 1 . 1 11 11 LYS CA C 13 59.002 0.0 . 1 . . . . A 11 LYS CA . 30745 1 110 . 1 . 1 11 11 LYS CB C 13 32.5205 0.0 . 1 . . . . A 11 LYS CB . 30745 1 111 . 1 . 1 11 11 LYS CG C 13 26.208 0.0 . 1 . . . . A 11 LYS CG . 30745 1 112 . 1 . 1 11 11 LYS N N 15 119.236 0.0 . 1 . . . . A 11 LYS N . 30745 1 113 . 1 . 1 12 12 ALA H H 1 7.824 0.0 . 1 . . . . A 12 ALA H . 30745 1 114 . 1 . 1 12 12 ALA HA H 1 4.21025 0.0 . 1 . . . . A 12 ALA HA . 30745 1 115 . 1 . 1 12 12 ALA HB1 H 1 1.547 0.0 . 1 . . . . A 12 ALA HB1 . 30745 1 116 . 1 . 1 12 12 ALA HB2 H 1 1.547 0.0 . 1 . . . . A 12 ALA HB2 . 30745 1 117 . 1 . 1 12 12 ALA HB3 H 1 1.547 0.0 . 1 . . . . A 12 ALA HB3 . 30745 1 118 . 1 . 1 12 12 ALA CA C 13 53.698 0.0 . 1 . . . . A 12 ALA CA . 30745 1 119 . 1 . 1 12 12 ALA CB C 13 18.538 0.0 . 1 . . . . A 12 ALA CB . 30745 1 120 . 1 . 1 12 12 ALA N N 15 120.286 0.0 . 1 . . . . A 12 ALA N . 30745 1 121 . 1 . 1 13 13 ALA H H 1 8.16025 0.0 . 1 . . . . A 13 ALA H . 30745 1 122 . 1 . 1 13 13 ALA HA H 1 4.1745 0.0 . 1 . . . . A 13 ALA HA . 30745 1 123 . 1 . 1 13 13 ALA HB1 H 1 1.44725 0.0 . 1 . . . . A 13 ALA HB1 . 30745 1 124 . 1 . 1 13 13 ALA HB2 H 1 1.44725 0.0 . 1 . . . . A 13 ALA HB2 . 30745 1 125 . 1 . 1 13 13 ALA HB3 H 1 1.44725 0.0 . 1 . . . . A 13 ALA HB3 . 30745 1 126 . 1 . 1 13 13 ALA CA C 13 55.186 0.0 . 1 . . . . A 13 ALA CA . 30745 1 127 . 1 . 1 13 13 ALA CB C 13 18.516 0.0 . 1 . . . . A 13 ALA CB . 30745 1 128 . 1 . 1 13 13 ALA N N 15 119.831 0.0 . 1 . . . . A 13 ALA N . 30745 1 129 . 1 . 1 14 14 GLY HA3 H 1 3.898 0.0 . 2 . . . . A 14 GLY HA3 . 30745 1 130 . 1 . 1 14 14 GLY CA C 13 45.038 0.0 . 1 . . . . A 14 GLY CA . 30745 1 131 . 1 . 1 14 14 GLY N N 15 111.071 0.0 . 1 . . . . A 14 GLY N . 30745 1 132 . 1 . 1 15 15 NH2 HN1 H 1 7.88075 0.0 . 1 . . . . A 15 NH2 HN1 . 30745 1 stop_ save_