################################### # 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 30915 _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 '1H-1H TOCSY' . . . 30915 1 2 '1H-1H NOESY' . . . 30915 1 3 '1H-15N HSQC' . . . 30915 1 4 '1H-13C HSQC' . . . 30915 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 CA C 13 43.433 0.000 . . . . . A A 1 GLY CA . 30915 1 2 . 1 . 1 2 2 CYS HA H 1 4.417 0.000 . . . . . A A 2 CYS HA . 30915 1 3 . 1 . 1 2 2 CYS HB2 H 1 2.757 0.000 . . . . . A A 2 CYS HB2 . 30915 1 4 . 1 . 1 3 3 CYS H H 1 8.491 0.000 . . . . . A A 3 CYS H . 30915 1 5 . 1 . 1 3 3 CYS HA H 1 4.483 0.000 . . . . . A A 3 CYS HA . 30915 1 6 . 1 . 1 3 3 CYS HB2 H 1 2.708 0.000 . . . . . A A 3 CYS HB2 . 30915 1 7 . 1 . 1 3 3 CYS HB3 H 1 3.309 0.000 . . . . . A A 3 CYS HB3 . 30915 1 8 . 1 . 1 3 3 CYS CA C 13 55.532 0.000 . . . . . A A 3 CYS CA . 30915 1 9 . 1 . 1 3 3 CYS CB C 13 34.985 0.000 . . . . . A A 3 CYS CB . 30915 1 10 . 1 . 1 3 3 CYS N N 15 111.173 0.000 . . . . . A A 3 CYS N . 30915 1 11 . 1 . 1 4 4 SER H H 1 7.953 0.000 . . . . . A A 4 SER H . 30915 1 12 . 1 . 1 4 4 SER HA H 1 4.504 0.000 . . . . . A A 4 SER HA . 30915 1 13 . 1 . 1 4 4 SER HB2 H 1 4.013 0.000 . . . . . A A 4 SER HB2 . 30915 1 14 . 1 . 1 4 4 SER HB3 H 1 4.013 0.000 . . . . . A A 4 SER HB3 . 30915 1 15 . 1 . 1 4 4 SER CA C 13 58.981 0.000 . . . . . A A 4 SER CA . 30915 1 16 . 1 . 1 4 4 SER CB C 13 63.482 0.000 . . . . . A A 4 SER CB . 30915 1 17 . 1 . 1 4 4 SER N N 15 114.759 0.000 . . . . . A A 4 SER N . 30915 1 18 . 1 . 1 5 5 LEU H H 1 8.162 0.001 . . . . . A A 5 LEU H . 30915 1 19 . 1 . 1 5 5 LEU HA H 1 5.058 0.000 . . . . . A A 5 LEU HA . 30915 1 20 . 1 . 1 5 5 LEU HB2 H 1 2.078 0.000 . . . . . A A 5 LEU HB2 . 30915 1 21 . 1 . 1 5 5 LEU HB3 H 1 1.621 0.000 . . . . . A A 5 LEU HB3 . 30915 1 22 . 1 . 1 5 5 LEU HG H 1 1.653 0.000 . . . . . A A 5 LEU HG . 30915 1 23 . 1 . 1 5 5 LEU HD11 H 1 0.937 0.012 . . . . . A A 5 LEU HD11 . 30915 1 24 . 1 . 1 5 5 LEU HD12 H 1 0.937 0.012 . . . . . A A 5 LEU HD12 . 30915 1 25 . 1 . 1 5 5 LEU HD13 H 1 0.937 0.012 . . . . . A A 5 LEU HD13 . 30915 1 26 . 1 . 1 5 5 LEU HD21 H 1 0.903 0.000 . . . . . A A 5 LEU HD21 . 30915 1 27 . 1 . 1 5 5 LEU HD22 H 1 0.903 0.000 . . . . . A A 5 LEU HD22 . 30915 1 28 . 1 . 1 5 5 LEU HD23 H 1 0.903 0.000 . . . . . A A 5 LEU HD23 . 30915 1 29 . 1 . 1 5 5 LEU CB C 13 42.772 0.000 . . . . . A A 5 LEU CB . 30915 1 30 . 1 . 1 5 5 LEU CG C 13 26.485 0.000 . . . . . A A 5 LEU CG . 30915 1 31 . 1 . 1 5 5 LEU N N 15 125.481 0.000 . . . . . A A 5 LEU N . 30915 1 32 . 1 . 1 6 6 PRO HA H 1 4.406 0.000 . . . . . A A 6 PRO HA . 30915 1 33 . 1 . 1 6 6 PRO HB2 H 1 2.099 0.000 . . . . . A A 6 PRO HB2 . 30915 1 34 . 1 . 1 6 6 PRO HB3 H 1 2.343 0.000 . . . . . A A 6 PRO HB3 . 30915 1 35 . 1 . 1 6 6 PRO HG2 H 1 2.052 0.000 . . . . . A A 6 PRO HG2 . 30915 1 36 . 1 . 1 6 6 PRO HG3 H 1 2.239 0.000 . . . . . A A 6 PRO HG3 . 30915 1 37 . 1 . 1 6 6 PRO HD2 H 1 4.245 0.000 . . . . . A A 6 PRO HD2 . 30915 1 38 . 1 . 1 6 6 PRO HD3 H 1 3.850 0.003 . . . . . A A 6 PRO HD3 . 30915 1 39 . 1 . 1 6 6 PRO CA C 13 65.117 0.000 . . . . . A A 6 PRO CA . 30915 1 40 . 1 . 1 6 6 PRO CB C 13 29.232 0.000 . . . . . A A 6 PRO CB . 30915 1 41 . 1 . 1 6 6 PRO CG C 13 27.337 0.000 . . . . . A A 6 PRO CG . 30915 1 42 . 1 . 1 6 6 PRO CD C 13 50.366 0.000 . . . . . A A 6 PRO CD . 30915 1 43 . 1 . 1 7 7 PRO HA H 1 4.392 0.000 . . . . . A A 7 PRO HA . 30915 1 44 . 1 . 1 7 7 PRO HB2 H 1 1.822 0.000 . . . . . A A 7 PRO HB2 . 30915 1 45 . 1 . 1 7 7 PRO HB3 H 1 2.306 0.000 . . . . . A A 7 PRO HB3 . 30915 1 46 . 1 . 1 7 7 PRO HG2 H 1 2.017 0.000 . . . . . A A 7 PRO HG2 . 30915 1 47 . 1 . 1 7 7 PRO HG3 H 1 2.065 0.000 . . . . . A A 7 PRO HG3 . 30915 1 48 . 1 . 1 7 7 PRO HD2 H 1 3.709 0.000 . . . . . A A 7 PRO HD2 . 30915 1 49 . 1 . 1 7 7 PRO HD3 H 1 3.397 0.000 . . . . . A A 7 PRO HD3 . 30915 1 50 . 1 . 1 7 7 PRO CA C 13 63.988 0.000 . . . . . A A 7 PRO CA . 30915 1 51 . 1 . 1 7 7 PRO CB C 13 30.827 0.000 . . . . . A A 7 PRO CB . 30915 1 52 . 1 . 1 7 7 PRO CG C 13 27.336 0.000 . . . . . A A 7 PRO CG . 30915 1 53 . 1 . 1 7 7 PRO CD C 13 50.251 0.000 . . . . . A A 7 PRO CD . 30915 1 54 . 1 . 1 8 8 CYS H H 1 7.341 0.000 . . . . . A A 8 CYS H . 30915 1 55 . 1 . 1 8 8 CYS HA H 1 4.329 0.000 . . . . . A A 8 CYS HA . 30915 1 56 . 1 . 1 8 8 CYS HB2 H 1 3.255 0.000 . . . . . A A 8 CYS HB2 . 30915 1 57 . 1 . 1 8 8 CYS HB3 H 1 3.255 0.000 . . . . . A A 8 CYS HB3 . 30915 1 58 . 1 . 1 8 8 CYS CB C 13 41.150 0.000 . . . . . A A 8 CYS CB . 30915 1 59 . 1 . 1 8 8 CYS N N 15 118.046 0.000 . . . . . A A 8 CYS N . 30915 1 60 . 1 . 1 9 9 ALA H H 1 8.624 0.000 . . . . . A A 9 ALA H . 30915 1 61 . 1 . 1 9 9 ALA HA H 1 4.146 0.000 . . . . . A A 9 ALA HA . 30915 1 62 . 1 . 1 9 9 ALA HB1 H 1 1.478 0.000 . . . . . A A 9 ALA HB1 . 30915 1 63 . 1 . 1 9 9 ALA HB2 H 1 1.478 0.000 . . . . . A A 9 ALA HB2 . 30915 1 64 . 1 . 1 9 9 ALA HB3 H 1 1.478 0.000 . . . . . A A 9 ALA HB3 . 30915 1 65 . 1 . 1 9 9 ALA CA C 13 55.517 0.000 . . . . . A A 9 ALA CA . 30915 1 66 . 1 . 1 9 9 ALA CB C 13 18.222 0.000 . . . . . A A 9 ALA CB . 30915 1 67 . 1 . 1 9 9 ALA N N 15 125.690 0.000 . . . . . A A 9 ALA N . 30915 1 68 . 1 . 1 10 10 ALA H H 1 8.056 0.000 . . . . . A A 10 ALA H . 30915 1 69 . 1 . 1 10 10 ALA HA H 1 4.025 0.000 . . . . . A A 10 ALA HA . 30915 1 70 . 1 . 1 10 10 ALA HB1 H 1 1.410 0.000 . . . . . A A 10 ALA HB1 . 30915 1 71 . 1 . 1 10 10 ALA HB2 H 1 1.410 0.000 . . . . . A A 10 ALA HB2 . 30915 1 72 . 1 . 1 10 10 ALA HB3 H 1 1.410 0.000 . . . . . A A 10 ALA HB3 . 30915 1 73 . 1 . 1 10 10 ALA CA C 13 54.239 0.000 . . . . . A A 10 ALA CA . 30915 1 74 . 1 . 1 10 10 ALA CB C 13 18.261 0.000 . . . . . A A 10 ALA CB . 30915 1 75 . 1 . 1 10 10 ALA N N 15 117.984 0.000 . . . . . A A 10 ALA N . 30915 1 76 . 1 . 1 11 11 ASN H H 1 7.226 0.000 . . . . . A A 11 ASN H . 30915 1 77 . 1 . 1 11 11 ASN HA H 1 4.819 0.000 . . . . . A A 11 ASN HA . 30915 1 78 . 1 . 1 11 11 ASN HB2 H 1 2.977 0.000 . . . . . A A 11 ASN HB2 . 30915 1 79 . 1 . 1 11 11 ASN HB3 H 1 2.795 0.000 . . . . . A A 11 ASN HB3 . 30915 1 80 . 1 . 1 11 11 ASN HD21 H 1 7.629 0.000 . . . . . A A 11 ASN HD21 . 30915 1 81 . 1 . 1 11 11 ASN HD22 H 1 6.852 0.000 . . . . . A A 11 ASN HD22 . 30915 1 82 . 1 . 1 11 11 ASN CB C 13 39.895 0.000 . . . . . A A 11 ASN CB . 30915 1 83 . 1 . 1 11 11 ASN N N 15 113.418 0.000 . . . . . A A 11 ASN N . 30915 1 84 . 1 . 1 12 12 ASN H H 1 7.511 0.000 . . . . . A A 12 ASN H . 30915 1 85 . 1 . 1 12 12 ASN HA H 1 5.376 0.000 . . . . . A A 12 ASN HA . 30915 1 86 . 1 . 1 12 12 ASN HB2 H 1 2.647 0.000 . . . . . A A 12 ASN HB2 . 30915 1 87 . 1 . 1 12 12 ASN HB3 H 1 2.851 0.001 . . . . . A A 12 ASN HB3 . 30915 1 88 . 1 . 1 12 12 ASN HD21 H 1 7.706 0.001 . . . . . A A 12 ASN HD21 . 30915 1 89 . 1 . 1 12 12 ASN HD22 H 1 7.598 0.000 . . . . . A A 12 ASN HD22 . 30915 1 90 . 1 . 1 12 12 ASN CB C 13 40.767 0.000 . . . . . A A 12 ASN CB . 30915 1 91 . 1 . 1 12 12 ASN N N 15 117.626 0.000 . . . . . A A 12 ASN N . 30915 1 92 . 1 . 1 13 13 PRO HA H 1 4.404 0.000 . . . . . A A 13 PRO HA . 30915 1 93 . 1 . 1 13 13 PRO HB2 H 1 2.252 0.000 . . . . . A A 13 PRO HB2 . 30915 1 94 . 1 . 1 13 13 PRO HB3 H 1 2.049 0.000 . . . . . A A 13 PRO HB3 . 30915 1 95 . 1 . 1 13 13 PRO HG2 H 1 2.015 0.000 . . . . . A A 13 PRO HG2 . 30915 1 96 . 1 . 1 13 13 PRO HG3 H 1 2.015 0.000 . . . . . A A 13 PRO HG3 . 30915 1 97 . 1 . 1 13 13 PRO HD2 H 1 3.772 0.000 . . . . . A A 13 PRO HD2 . 30915 1 98 . 1 . 1 13 13 PRO HD3 H 1 3.413 0.000 . . . . . A A 13 PRO HD3 . 30915 1 99 . 1 . 1 13 13 PRO CA C 13 65.715 0.000 . . . . . A A 13 PRO CA . 30915 1 100 . 1 . 1 13 13 PRO CB C 13 31.564 0.000 . . . . . A A 13 PRO CB . 30915 1 101 . 1 . 1 13 13 PRO CG C 13 28.167 0.000 . . . . . A A 13 PRO CG . 30915 1 102 . 1 . 1 13 13 PRO CD C 13 50.648 0.000 . . . . . A A 13 PRO CD . 30915 1 103 . 1 . 1 14 14 ASP H H 1 8.565 0.000 . . . . . A A 14 ASP H . 30915 1 104 . 1 . 1 14 14 ASP HA H 1 4.442 0.001 . . . . . A A 14 ASP HA . 30915 1 105 . 1 . 1 14 14 ASP HB2 H 1 2.633 0.000 . . . . . A A 14 ASP HB2 . 30915 1 106 . 1 . 1 14 14 ASP HB3 H 1 2.633 0.000 . . . . . A A 14 ASP HB3 . 30915 1 107 . 1 . 1 14 14 ASP CA C 13 56.510 0.000 . . . . . A A 14 ASP CA . 30915 1 108 . 1 . 1 14 14 ASP CB C 13 40.060 0.000 . . . . . A A 14 ASP CB . 30915 1 109 . 1 . 1 15 15 TYS H H 1 7.606 0.001 . . . . . A A 15 TYS H . 30915 1 110 . 1 . 1 15 15 TYS N N 15 118.535 0.000 . . . . . A A 15 TYS N . 30915 1 111 . 1 . 1 15 15 TYS CA C 13 58.383 0.000 . . . . . A A 15 TYS CA . 30915 1 112 . 1 . 1 15 15 TYS HA H 1 4.518 0.001 . . . . . A A 15 TYS HA . 30915 1 113 . 1 . 1 15 15 TYS HB2 H 1 2.896 0.000 . . . . . A A 15 TYS HB2 . 30915 1 114 . 1 . 1 15 15 TYS HB3 H 1 3.143 0.003 . . . . . A A 15 TYS HB3 . 30915 1 115 . 1 . 1 15 15 TYS HD2 H 1 7.171 0.000 . . . . . A A 15 TYS HD2 . 30915 1 116 . 1 . 1 15 15 TYS HE2 H 1 7.139 0.000 . . . . . A A 15 TYS HE2 . 30915 1 117 . 1 . 1 16 16 CYS H H 1 8.001 0.000 . . . . . A A 16 CYS H . 30915 1 118 . 1 . 1 16 16 CYS HA H 1 4.750 0.003 . . . . . A A 16 CYS HA . 30915 1 119 . 1 . 1 16 16 CYS HB2 H 1 2.757 0.000 . . . . . A A 16 CYS HB2 . 30915 1 120 . 1 . 1 16 16 CYS HB3 H 1 3.299 0.000 . . . . . A A 16 CYS HB3 . 30915 1 121 . 1 . 1 16 16 CYS N N 15 115.268 0.000 . . . . . A A 16 CYS N . 30915 1 122 . 1 . 1 17 17 NH2 HN1 H 1 7.295 0.001 . . . . . A A 17 NH2 HN1 . 30915 1 123 . 1 . 1 17 17 NH2 HN2 H 1 7.300 0.008 . . . . . A A 17 NH2 HN2 . 30915 1 stop_ save_