################################### # 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 34066 _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' . . . 34066 1 2 '2D 1H-1H TOCSY' . . . 34066 1 3 '2D 1H-1H NOESY' . . . 34066 1 4 '2D 1H-13C HSQC aliphatic' . . . 34066 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 1 1 ACE H1 H 1 2.043 0.005 . 1 . . . . A 1 ACE H1 . 34066 1 2 . 1 1 1 1 ACE H2 H 1 2.043 0.005 . 1 . . . . A 1 ACE H2 . 34066 1 3 . 1 1 1 1 ACE H3 H 1 2.043 0.005 . 1 . . . . A 1 ACE H3 . 34066 1 4 . 1 1 1 1 ACE CH3 C 13 25.317 0.000 . 1 . . . . A 1 ACE CH3 . 34066 1 5 . 1 1 2 2 AIB H H 1 7.229 0.006 . 1 . . . . A 2 AIB H . 34066 1 6 . 1 1 2 2 AIB CB1 C 13 28.663 0.000 . 1 . . . . A 2 AIB CB1 . 34066 1 7 . 1 1 2 2 AIB CB2 C 13 26.360 0.000 . 1 . . . . A 2 AIB CB2 . 34066 1 8 . 1 1 2 2 AIB HB11 H 1 1.454 0.004 . 1 . . . . A 2 AIB HB11 . 34066 1 9 . 1 1 2 2 AIB HB12 H 1 1.454 0.004 . 1 . . . . A 2 AIB HB12 . 34066 1 10 . 1 1 2 2 AIB HB13 H 1 1.454 0.004 . 1 . . . . A 2 AIB HB13 . 34066 1 11 . 1 1 2 2 AIB HB21 H 1 1.488 0.003 . 1 . . . . A 2 AIB HB21 . 34066 1 12 . 1 1 2 2 AIB HB22 H 1 1.488 0.003 . 1 . . . . A 2 AIB HB22 . 34066 1 13 . 1 1 2 2 AIB HB23 H 1 1.488 0.003 . 1 . . . . A 2 AIB HB23 . 34066 1 14 . 1 1 3 3 ASN H H 1 7.963 0.003 . 1 . . . . A 3 ASN H . 34066 1 15 . 1 1 3 3 ASN HA H 1 4.392 0.004 . 1 . . . . A 3 ASN HA . 34066 1 16 . 1 1 3 3 ASN HB2 H 1 2.767 0.001 . 2 . . . . A 3 ASN HB2 . 34066 1 17 . 1 1 3 3 ASN HB3 H 1 2.797 0.005 . 2 . . . . A 3 ASN HB3 . 34066 1 18 . 1 1 3 3 ASN HD21 H 1 6.059 0.007 . 2 . . . . A 3 ASN HD21 . 34066 1 19 . 1 1 3 3 ASN HD22 H 1 7.033 0.005 . 2 . . . . A 3 ASN HD22 . 34066 1 20 . 1 1 3 3 ASN CA C 13 56.303 0.000 . 1 . . . . A 3 ASN CA . 34066 1 21 . 1 1 3 3 ASN CB C 13 38.348 0.000 . 1 . . . . A 3 ASN CB . 34066 1 22 . 1 1 4 4 ILE H H 1 7.878 0.004 . 1 . . . . A 4 ILE H . 34066 1 23 . 1 1 4 4 ILE HA H 1 4.082 0.005 . 1 . . . . A 4 ILE HA . 34066 1 24 . 1 1 4 4 ILE HB H 1 2.131 0.005 . 1 . . . . A 4 ILE HB . 34066 1 25 . 1 1 4 4 ILE HG12 H 1 1.290 0.005 . 2 . . . . A 4 ILE HG12 . 34066 1 26 . 1 1 4 4 ILE HG13 H 1 1.578 0.004 . 2 . . . . A 4 ILE HG13 . 34066 1 27 . 1 1 4 4 ILE HG21 H 1 1.001 0.006 . 1 . . . . A 4 ILE HG21 . 34066 1 28 . 1 1 4 4 ILE HG22 H 1 1.001 0.006 . 1 . . . . A 4 ILE HG22 . 34066 1 29 . 1 1 4 4 ILE HG23 H 1 1.001 0.006 . 1 . . . . A 4 ILE HG23 . 34066 1 30 . 1 1 4 4 ILE HD11 H 1 0.942 0.006 . 1 . . . . A 4 ILE HD11 . 34066 1 31 . 1 1 4 4 ILE HD12 H 1 0.942 0.006 . 1 . . . . A 4 ILE HD12 . 34066 1 32 . 1 1 4 4 ILE HD13 H 1 0.942 0.006 . 1 . . . . A 4 ILE HD13 . 34066 1 33 . 1 1 4 4 ILE CA C 13 64.362 0.000 . 1 . . . . A 4 ILE CA . 34066 1 34 . 1 1 4 4 ILE CB C 13 39.317 0.000 . 1 . . . . A 4 ILE CB . 34066 1 35 . 1 1 4 4 ILE CG1 C 13 29.035 0.003 . 1 . . . . A 4 ILE CG1 . 34066 1 36 . 1 1 4 4 ILE CG2 C 13 17.970 0.000 . 1 . . . . A 4 ILE CG2 . 34066 1 37 . 1 1 4 4 ILE CD1 C 13 12.973 0.000 . 1 . . . . A 4 ILE CD1 . 34066 1 38 . 1 1 5 5 ILE H H 1 7.414 0.004 . 1 . . . . A 5 ILE H . 34066 1 39 . 1 1 5 5 ILE HA H 1 4.420 0.004 . 1 . . . . A 5 ILE HA . 34066 1 40 . 1 1 5 5 ILE HB H 1 2.086 0.005 . 1 . . . . A 5 ILE HB . 34066 1 41 . 1 1 5 5 ILE HG12 H 1 1.344 0.005 . 2 . . . . A 5 ILE HG12 . 34066 1 42 . 1 1 5 5 ILE HG13 H 1 1.559 0.008 . 2 . . . . A 5 ILE HG13 . 34066 1 43 . 1 1 5 5 ILE HG21 H 1 1.009 0.005 . 1 . . . . A 5 ILE HG21 . 34066 1 44 . 1 1 5 5 ILE HG22 H 1 1.009 0.005 . 1 . . . . A 5 ILE HG22 . 34066 1 45 . 1 1 5 5 ILE HG23 H 1 1.009 0.005 . 1 . . . . A 5 ILE HG23 . 34066 1 46 . 1 1 5 5 ILE HD11 H 1 0.889 0.005 . 1 . . . . A 5 ILE HD11 . 34066 1 47 . 1 1 5 5 ILE HD12 H 1 0.889 0.005 . 1 . . . . A 5 ILE HD12 . 34066 1 48 . 1 1 5 5 ILE HD13 H 1 0.889 0.005 . 1 . . . . A 5 ILE HD13 . 34066 1 49 . 1 1 5 5 ILE CA C 13 62.838 0.000 . 1 . . . . A 5 ILE CA . 34066 1 50 . 1 1 5 5 ILE CB C 13 40.264 0.000 . 1 . . . . A 5 ILE CB . 34066 1 51 . 1 1 5 5 ILE CG1 C 13 28.849 0.005 . 1 . . . . A 5 ILE CG1 . 34066 1 52 . 1 1 5 5 ILE CG2 C 13 18.284 0.000 . 1 . . . . A 5 ILE CG2 . 34066 1 53 . 1 1 5 5 ILE CD1 C 13 12.655 0.000 . 1 . . . . A 5 ILE CD1 . 34066 1 54 . 1 1 6 6 AIB H H 1 8.616 0.004 . 1 . . . . A 6 AIB H . 34066 1 55 . 1 1 6 6 AIB CB1 C 13 26.204 0.000 . 1 . . . . A 6 AIB CB1 . 34066 1 56 . 1 1 6 6 AIB CB2 C 13 22.813 0.000 . 1 . . . . A 6 AIB CB2 . 34066 1 57 . 1 1 6 6 AIB HB11 H 1 1.489 0.009 . 1 . . . . A 6 AIB HB11 . 34066 1 58 . 1 1 6 6 AIB HB12 H 1 1.489 0.009 . 1 . . . . A 6 AIB HB12 . 34066 1 59 . 1 1 6 6 AIB HB13 H 1 1.489 0.009 . 1 . . . . A 6 AIB HB13 . 34066 1 60 . 1 1 6 6 AIB HB21 H 1 1.795 0.006 . 1 . . . . A 6 AIB HB21 . 34066 1 61 . 1 1 6 6 AIB HB22 H 1 1.795 0.006 . 1 . . . . A 6 AIB HB22 . 34066 1 62 . 1 1 6 6 AIB HB23 H 1 1.795 0.006 . 1 . . . . A 6 AIB HB23 . 34066 1 63 . 1 1 7 7 PRO HA H 1 4.407 0.004 . 1 . . . . A 7 PRO HA . 34066 1 64 . 1 1 7 7 PRO HB2 H 1 1.799 0.006 . 2 . . . . A 7 PRO HB2 . 34066 1 65 . 1 1 7 7 PRO HB3 H 1 2.417 0.006 . 2 . . . . A 7 PRO HB3 . 34066 1 66 . 1 1 7 7 PRO HG2 H 1 1.959 0.006 . 2 . . . . A 7 PRO HG2 . 34066 1 67 . 1 1 7 7 PRO HG3 H 1 2.077 0.006 . 2 . . . . A 7 PRO HG3 . 34066 1 68 . 1 1 7 7 PRO HD2 H 1 3.408 0.004 . 2 . . . . A 7 PRO HD2 . 34066 1 69 . 1 1 7 7 PRO HD3 H 1 4.060 0.004 . 2 . . . . A 7 PRO HD3 . 34066 1 70 . 1 1 7 7 PRO CA C 13 67.350 0.000 . 1 . . . . A 7 PRO CA . 34066 1 71 . 1 1 7 7 PRO CB C 13 32.075 0.007 . 1 . . . . A 7 PRO CB . 34066 1 72 . 1 1 7 7 PRO CG C 13 29.509 0.002 . 1 . . . . A 7 PRO CG . 34066 1 73 . 1 1 7 7 PRO CD C 13 53.721 0.002 . 1 . . . . A 7 PRO CD . 34066 1 74 . 1 1 8 8 LEU H H 1 7.835 0.002 . 1 . . . . A 8 LEU H . 34066 1 75 . 1 1 8 8 LEU HA H 1 4.240 0.004 . 1 . . . . A 8 LEU HA . 34066 1 76 . 1 1 8 8 LEU HB2 H 1 1.653 0.006 . 2 . . . . A 8 LEU HB2 . 34066 1 77 . 1 1 8 8 LEU HB3 H 1 2.007 0.004 . 2 . . . . A 8 LEU HB3 . 34066 1 78 . 1 1 8 8 LEU HG H 1 1.827 0.003 . 1 . . . . A 8 LEU HG . 34066 1 79 . 1 1 8 8 LEU HD11 H 1 0.950 0.005 . 2 . . . . A 8 LEU HD11 . 34066 1 80 . 1 1 8 8 LEU HD12 H 1 0.950 0.005 . 2 . . . . A 8 LEU HD12 . 34066 1 81 . 1 1 8 8 LEU HD13 H 1 0.950 0.005 . 2 . . . . A 8 LEU HD13 . 34066 1 82 . 1 1 8 8 LEU HD21 H 1 1.048 0.004 . 2 . . . . A 8 LEU HD21 . 34066 1 83 . 1 1 8 8 LEU HD22 H 1 1.048 0.004 . 2 . . . . A 8 LEU HD22 . 34066 1 84 . 1 1 8 8 LEU HD23 H 1 1.048 0.004 . 2 . . . . A 8 LEU HD23 . 34066 1 85 . 1 1 8 8 LEU CA C 13 58.115 0.000 . 1 . . . . A 8 LEU CA . 34066 1 86 . 1 1 8 8 LEU CB C 13 43.103 0.005 . 1 . . . . A 8 LEU CB . 34066 1 87 . 1 1 8 8 LEU CG C 13 28.574 0.000 . 1 . . . . A 8 LEU CG . 34066 1 88 . 1 1 8 8 LEU CD1 C 13 23.032 0.000 . 1 . . . . A 8 LEU CD1 . 34066 1 89 . 1 1 8 8 LEU CD2 C 13 25.727 0.000 . 1 . . . . A 8 LEU CD2 . 34066 1 90 . 1 1 9 9 LEU H H 1 7.227 0.004 . 1 . . . . A 9 LEU H . 34066 1 91 . 1 1 9 9 LEU HA H 1 4.601 0.004 . 1 . . . . A 9 LEU HA . 34066 1 92 . 1 1 9 9 LEU HB2 H 1 1.691 0.004 . 2 . . . . A 9 LEU HB2 . 34066 1 93 . 1 1 9 9 LEU HB3 H 1 1.763 0.007 . 2 . . . . A 9 LEU HB3 . 34066 1 94 . 1 1 9 9 LEU HG H 1 1.644 0.000 . 1 . . . . A 9 LEU HG . 34066 1 95 . 1 1 9 9 LEU HD11 H 1 0.871 0.002 . 2 . . . . A 9 LEU HD11 . 34066 1 96 . 1 1 9 9 LEU HD12 H 1 0.871 0.002 . 2 . . . . A 9 LEU HD12 . 34066 1 97 . 1 1 9 9 LEU HD13 H 1 0.871 0.002 . 2 . . . . A 9 LEU HD13 . 34066 1 98 . 1 1 9 9 LEU HD21 H 1 0.904 0.003 . 2 . . . . A 9 LEU HD21 . 34066 1 99 . 1 1 9 9 LEU HD22 H 1 0.904 0.003 . 2 . . . . A 9 LEU HD22 . 34066 1 100 . 1 1 9 9 LEU HD23 H 1 0.904 0.003 . 2 . . . . A 9 LEU HD23 . 34066 1 101 . 1 1 9 9 LEU CA C 13 55.555 0.000 . 1 . . . . A 9 LEU CA . 34066 1 102 . 1 1 9 9 LEU CB C 13 44.031 0.001 . 1 . . . . A 9 LEU CB . 34066 1 103 . 1 1 9 9 LEU CG C 13 28.391 0.000 . 1 . . . . A 9 LEU CG . 34066 1 104 . 1 1 9 9 LEU CD1 C 13 22.946 0.000 . 1 . . . . A 9 LEU CD1 . 34066 1 105 . 1 1 9 9 LEU CD2 C 13 25.499 0.000 . 1 . . . . A 9 LEU CD2 . 34066 1 106 . 1 1 10 10 AIB H H 1 7.573 0.003 . 1 . . . . A 10 AIB H . 34066 1 107 . 1 1 10 10 AIB CB1 C 13 28.262 0.000 . 1 . . . . A 10 AIB CB1 . 34066 1 108 . 1 1 10 10 AIB CB2 C 13 26.385 0.000 . 1 . . . . A 10 AIB CB2 . 34066 1 109 . 1 1 10 10 AIB HB11 H 1 1.479 0.008 . 1 . . . . A 10 AIB HB11 . 34066 1 110 . 1 1 10 10 AIB HB12 H 1 1.479 0.008 . 1 . . . . A 10 AIB HB12 . 34066 1 111 . 1 1 10 10 AIB HB13 H 1 1.479 0.008 . 1 . . . . A 10 AIB HB13 . 34066 1 112 . 1 1 10 10 AIB HB21 H 1 1.499 0.006 . 1 . . . . A 10 AIB HB21 . 34066 1 113 . 1 1 10 10 AIB HB22 H 1 1.499 0.006 . 1 . . . . A 10 AIB HB22 . 34066 1 114 . 1 1 10 10 AIB HB23 H 1 1.499 0.006 . 1 . . . . A 10 AIB HB23 . 34066 1 115 . 1 1 11 11 PRO HA H 1 4.410 0.005 . 1 . . . . A 11 PRO HA . 34066 1 116 . 1 1 11 11 PRO HB2 H 1 1.784 0.008 . 2 . . . . A 11 PRO HB2 . 34066 1 117 . 1 1 11 11 PRO HB3 H 1 2.365 0.004 . 2 . . . . A 11 PRO HB3 . 34066 1 118 . 1 1 11 11 PRO HG2 H 1 1.920 0.004 . 2 . . . . A 11 PRO HG2 . 34066 1 119 . 1 1 11 11 PRO HG3 H 1 2.019 0.006 . 2 . . . . A 11 PRO HG3 . 34066 1 120 . 1 1 11 11 PRO HD2 H 1 3.338 0.004 . 2 . . . . A 11 PRO HD2 . 34066 1 121 . 1 1 11 11 PRO HD3 H 1 3.873 0.004 . 2 . . . . A 11 PRO HD3 . 34066 1 122 . 1 1 11 11 PRO CA C 13 68.605 0.000 . 1 . . . . A 11 PRO CA . 34066 1 123 . 1 1 11 11 PRO CB C 13 32.398 0.002 . 1 . . . . A 11 PRO CB . 34066 1 124 . 1 1 11 11 PRO CG C 13 29.110 0.001 . 1 . . . . A 11 PRO CG . 34066 1 125 . 1 1 11 11 PRO CD C 13 53.098 0.001 . 1 . . . . A 11 PRO CD . 34066 1 126 . 1 1 12 12 DCL C C 13 68.706 0.002 . 1 . . . . A 12 DCL C . 34066 1 127 . 1 1 12 12 DCL CA C 13 54.025 0.000 . 1 . . . . A 12 DCL CA . 34066 1 128 . 1 1 12 12 DCL CB C 13 42.456 0.002 . 1 . . . . A 12 DCL CB . 34066 1 129 . 1 1 12 12 DCL CD1 C 13 24.281 0.000 . 1 . . . . A 12 DCL CD1 . 34066 1 130 . 1 1 12 12 DCL CD2 C 13 25.725 0.000 . 1 . . . . A 12 DCL CD2 . 34066 1 131 . 1 1 12 12 DCL CG C 13 28.383 0.000 . 1 . . . . A 12 DCL CG . 34066 1 132 . 1 1 12 12 DCL HA H 1 4.067 0.004 . 1 . . . . A 12 DCL HA . 34066 1 133 . 1 1 12 12 DCL HB1 H 1 1.321 0.006 . 2 . . . . A 12 DCL HB1 . 34066 1 134 . 1 1 12 12 DCL HB2 H 1 1.645 0.006 . 2 . . . . A 12 DCL HB2 . 34066 1 135 . 1 1 12 12 DCL HC1 H 1 3.614 0.004 . 2 . . . . A 12 DCL HC1 . 34066 1 136 . 1 1 12 12 DCL HC2 H 1 3.729 0.005 . 2 . . . . A 12 DCL HC2 . 34066 1 137 . 1 1 12 12 DCL HD11 H 1 0.917 0.003 . 2 . . . . A 12 DCL HD11 . 34066 1 138 . 1 1 12 12 DCL HD12 H 1 0.917 0.003 . 2 . . . . A 12 DCL HD12 . 34066 1 139 . 1 1 12 12 DCL HD13 H 1 0.917 0.003 . 2 . . . . A 12 DCL HD13 . 34066 1 140 . 1 1 12 12 DCL HD21 H 1 0.965 0.002 . 2 . . . . A 12 DCL HD21 . 34066 1 141 . 1 1 12 12 DCL HD22 H 1 0.965 0.002 . 2 . . . . A 12 DCL HD22 . 34066 1 142 . 1 1 12 12 DCL HD23 H 1 0.965 0.002 . 2 . . . . A 12 DCL HD23 . 34066 1 143 . 1 1 12 12 DCL HG H 1 1.624 0.000 . 1 . . . . A 12 DCL HG . 34066 1 144 . 1 1 12 12 DCL HN1 H 1 7.639 0.001 . 1 . . . . A 12 DCL HN1 . 34066 1 stop_ save_