################################### # 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 36349 _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 $chemical_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-15N HSQC' 1 $v3a isotropic 36349 1 2 '2D 1H-13C HSQC' 1 $v3a isotropic 36349 1 3 '2D 1H-1H TOCSY' 1 $v3a isotropic 36349 1 4 '2D 1H-1H NOESY' 1 $v3a isotropic 36349 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 LEU HA H 1 4.393 0.002 . 1 . . 119 . A 1 LEU HA . 36349 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.671 0.002 . 2 . . 120 . A 1 LEU HB2 . 36349 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.572 0.006 . 2 . . 121 . A 1 LEU HB3 . 36349 1 4 . 1 . 1 1 1 LEU HG H 1 1.427 . . 1 . . 123 . A 1 LEU HG . 36349 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.741 0.004 . 2 . . 122 . A 1 LEU HD11 . 36349 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.741 0.004 . 2 . . 122 . A 1 LEU HD12 . 36349 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.741 0.004 . 2 . . 122 . A 1 LEU HD13 . 36349 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.952 . . 2 . . 124 . A 1 LEU HD21 . 36349 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.952 . . 2 . . 124 . A 1 LEU HD22 . 36349 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.952 . . 2 . . 124 . A 1 LEU HD23 . 36349 1 11 . 1 . 1 1 1 LEU H1 H 1 8.484 0.001 . 1 . . 118 . A 1 LEU H1 . 36349 1 12 . 1 . 1 2 2 VAL H H 1 8.406 0.001 . 1 . . 50 . A 2 VAL H . 36349 1 13 . 1 . 1 2 2 VAL HA H 1 4.098 0.0 . 1 . . 53 . A 2 VAL HA . 36349 1 14 . 1 . 1 2 2 VAL HB H 1 1.669 0.001 . 1 . . 48 . A 2 VAL HB . 36349 1 15 . 1 . 1 2 2 VAL HG11 H 1 1.010 . . 2 . . 49 . A 2 VAL HG11 . 36349 1 16 . 1 . 1 2 2 VAL HG12 H 1 1.010 . . 2 . . 49 . A 2 VAL HG12 . 36349 1 17 . 1 . 1 2 2 VAL HG13 H 1 1.010 . . 2 . . 49 . A 2 VAL HG13 . 36349 1 18 . 1 . 1 2 2 VAL HG21 H 1 0.756 . . 2 . . 55 . A 2 VAL HG21 . 36349 1 19 . 1 . 1 2 2 VAL HG22 H 1 0.756 . . 2 . . 55 . A 2 VAL HG22 . 36349 1 20 . 1 . 1 2 2 VAL HG23 H 1 0.756 . . 2 . . 55 . A 2 VAL HG23 . 36349 1 21 . 1 . 1 2 2 VAL CA C 13 61.821 . . 1 . . 54 . A 2 VAL CA . 36349 1 22 . 1 . 1 2 2 VAL CB C 13 29.802 . . 1 . . 52 . A 2 VAL CB . 36349 1 23 . 1 . 1 2 2 VAL N N 15 124.853 . . 1 . . 51 . A 2 VAL N . 36349 1 24 . 1 . 1 3 3 ALA H H 1 8.167 0.003 . 1 . . 45 . A 3 ALA H . 36349 1 25 . 1 . 1 3 3 ALA HA H 1 4.599 . . 1 . . 46 . A 3 ALA HA . 36349 1 26 . 1 . 1 3 3 ALA HB1 H 1 1.445 0.003 . 1 . . 47 . A 3 ALA HB1 . 36349 1 27 . 1 . 1 3 3 ALA HB2 H 1 1.445 0.003 . 1 . . 47 . A 3 ALA HB2 . 36349 1 28 . 1 . 1 3 3 ALA HB3 H 1 1.445 0.003 . 1 . . 47 . A 3 ALA HB3 . 36349 1 29 . 1 . 1 3 3 ALA CB C 13 23.099 . . 1 . . 106 . A 3 ALA CB . 36349 1 30 . 1 . 1 3 3 ALA N N 15 124.368 . . 1 . . 56 . A 3 ALA N . 36349 1 31 . 1 . 1 4 4 ILE H H 1 9.728 0.002 . 1 . . 57 . A 4 ILE H . 36349 1 32 . 1 . 1 4 4 ILE HA H 1 4.393 . . 1 . . 61 . A 4 ILE HA . 36349 1 33 . 1 . 1 4 4 ILE HB H 1 1.888 . . 1 . . 62 . A 4 ILE HB . 36349 1 34 . 1 . 1 4 4 ILE HG12 H 1 1.545 . . 2 . . 63 . A 4 ILE HG12 . 36349 1 35 . 1 . 1 4 4 ILE HG13 H 1 1.214 . . 2 . . 64 . A 4 ILE HG13 . 36349 1 36 . 1 . 1 4 4 ILE HG21 H 1 1.065 . . 1 . . 65 . A 4 ILE HG21 . 36349 1 37 . 1 . 1 4 4 ILE HG22 H 1 1.065 . . 1 . . 65 . A 4 ILE HG22 . 36349 1 38 . 1 . 1 4 4 ILE HG23 H 1 1.065 . . 1 . . 65 . A 4 ILE HG23 . 36349 1 39 . 1 . 1 4 4 ILE HD11 H 1 1.065 . . 1 . . 66 . A 4 ILE HD11 . 36349 1 40 . 1 . 1 4 4 ILE HD12 H 1 1.065 . . 1 . . 66 . A 4 ILE HD12 . 36349 1 41 . 1 . 1 4 4 ILE HD13 H 1 1.065 . . 1 . . 66 . A 4 ILE HD13 . 36349 1 42 . 1 . 1 4 4 ILE N N 15 121.939 . . 1 . . 58 . A 4 ILE N . 36349 1 43 . 1 . 1 5 5 VAL H H 1 8.628 0.001 . 1 . . 67 . A 5 VAL H . 36349 1 44 . 1 . 1 5 5 VAL HA H 1 3.416 0.003 . 1 . . 70 . A 5 VAL HA . 36349 1 45 . 1 . 1 5 5 VAL HB H 1 3.461 . . 1 . . 69 . A 5 VAL HB . 36349 1 46 . 1 . 1 5 5 VAL HG11 H 1 1.242 . . 2 . . 75 . A 5 VAL HG11 . 36349 1 47 . 1 . 1 5 5 VAL HG12 H 1 1.242 . . 2 . . 75 . A 5 VAL HG12 . 36349 1 48 . 1 . 1 5 5 VAL HG13 H 1 1.242 . . 2 . . 75 . A 5 VAL HG13 . 36349 1 49 . 1 . 1 5 5 VAL HG21 H 1 1.071 . . 2 . . 76 . A 5 VAL HG21 . 36349 1 50 . 1 . 1 5 5 VAL HG22 H 1 1.071 . . 2 . . 76 . A 5 VAL HG22 . 36349 1 51 . 1 . 1 5 5 VAL HG23 H 1 1.071 . . 2 . . 76 . A 5 VAL HG23 . 36349 1 52 . 1 . 1 5 5 VAL CA C 13 66.932 . . 1 . . 71 . A 5 VAL CA . 36349 1 53 . 1 . 1 5 5 VAL N N 15 120.525 . . 1 . . 72 . A 5 VAL N . 36349 1 54 . 1 . 1 6 6 GLN H H 1 8.660 0.004 . 1 . . 73 . A 6 GLN H . 36349 1 55 . 1 . 1 6 6 GLN HA H 1 4.616 . . 1 . . 77 . A 6 GLN HA . 36349 1 56 . 1 . 1 6 6 GLN HB2 H 1 2.054 0.001 . 2 . . 80 . A 6 GLN HB2 . 36349 1 57 . 1 . 1 6 6 GLN HB3 H 1 2.022 . . 2 . . 82 . A 6 GLN HB3 . 36349 1 58 . 1 . 1 6 6 GLN HG2 H 1 2.567 0.002 . 1 . . 78 . A 6 GLN HG2 . 36349 1 59 . 1 . 1 6 6 GLN CB C 13 29.619 0.001 . 1 . . 81 . A 6 GLN CB . 36349 1 60 . 1 . 1 6 6 GLN CG C 13 34.107 . . 1 . . 79 . A 6 GLN CG . 36349 1 61 . 1 . 1 6 6 GLN N N 15 126.690 . . 1 . . 74 . A 6 GLN N . 36349 1 62 . 1 . 1 7 7 ALA H H 1 7.152 0.004 . 1 . . 83 . A 7 ALA H . 36349 1 63 . 1 . 1 7 7 ALA HA H 1 3.849 0.002 . 1 . . 86 . A 7 ALA HA . 36349 1 64 . 1 . 1 7 7 ALA HB1 H 1 1.323 . . 1 . . 85 . A 7 ALA HB1 . 36349 1 65 . 1 . 1 7 7 ALA HB2 H 1 1.323 . . 1 . . 85 . A 7 ALA HB2 . 36349 1 66 . 1 . 1 7 7 ALA HB3 H 1 1.323 . . 1 . . 85 . A 7 ALA HB3 . 36349 1 67 . 1 . 1 7 7 ALA CA C 13 53.816 . . 1 . . 91 . A 7 ALA CA . 36349 1 68 . 1 . 1 7 7 ALA N N 15 124.683 . . 1 . . 84 . A 7 ALA N . 36349 1 69 . 1 . 1 8 8 ASP H H 1 5.811 0.005 . 1 . . 87 . A 8 ASP H . 36349 1 70 . 1 . 1 8 8 ASP HA H 1 3.077 0.001 . 1 . . 89 . A 8 ASP HA . 36349 1 71 . 1 . 1 8 8 ASP HB2 H 1 2.099 . . 2 . . 92 . A 8 ASP HB2 . 36349 1 72 . 1 . 1 8 8 ASP HB3 H 1 1.570 . . 2 . . 93 . A 8 ASP HB3 . 36349 1 73 . 1 . 1 8 8 ASP CA C 13 50.229 . . 1 . . 90 . A 8 ASP CA . 36349 1 74 . 1 . 1 8 8 ASP N N 15 114.991 . . 1 . . 88 . A 8 ASP N . 36349 1 75 . 1 . 1 9 9 TRP H H 1 6.512 0.001 . 1 . . 94 . A 9 TRP H . 36349 1 76 . 1 . 1 9 9 TRP HA H 1 4.152 . . 1 . . 96 . A 9 TRP HA . 36349 1 77 . 1 . 1 9 9 TRP HB2 H 1 3.180 . . 2 . . 97 . A 9 TRP HB2 . 36349 1 78 . 1 . 1 9 9 TRP HB3 H 1 3.117 . . 2 . . 98 . A 9 TRP HB3 . 36349 1 79 . 1 . 1 9 9 TRP HD1 H 1 7.250 0.0 . 1 . . 133 . A 9 TRP HD1 . 36349 1 80 . 1 . 1 9 9 TRP HE1 H 1 10.484 . . 1 . . 132 . A 9 TRP HE1 . 36349 1 81 . 1 . 1 9 9 TRP HZ2 H 1 7.589 . . 1 . . 134 . A 9 TRP HZ2 . 36349 1 82 . 1 . 1 9 9 TRP CZ2 C 13 115.126 . . 1 . . 137 . A 9 TRP CZ2 . 36349 1 83 . 1 . 1 9 9 TRP N N 15 111.543 . . 1 . . 95 . A 9 TRP N . 36349 1 84 . 1 . 1 10 10 ASN H H 1 7.454 0.006 . 1 . . 99 . A 10 ASN H . 36349 1 85 . 1 . 1 10 10 ASN HA H 1 4.754 . . 1 . . 131 . A 10 ASN HA . 36349 1 86 . 1 . 1 10 10 ASN HB2 H 1 2.304 0.003 . 2 . . 100 . A 10 ASN HB2 . 36349 1 87 . 1 . 1 10 10 ASN HB3 H 1 2.302 0.003 . 2 . . 101 . A 10 ASN HB3 . 36349 1 88 . 1 . 1 10 10 ASN HD21 H 1 6.521 . . 1 . . 135 . A 10 ASN HD21 . 36349 1 89 . 1 . 1 10 10 ASN HD22 H 1 7.167 . . 1 . . 136 . A 10 ASN HD22 . 36349 1 90 . 1 . 1 10 10 ASN CB C 13 40.521 . . 1 . . 102 . A 10 ASN CB . 36349 1 91 . 1 . 1 10 10 ASN N N 15 113.887 . . 1 . . 103 . A 10 ASN N . 36349 1 92 . 1 . 1 11 11 ALA H H 1 7.902 0.0 . 1 . . 104 . A 11 ALA H . 36349 1 93 . 1 . 1 11 11 ALA HA H 1 4.641 . . 1 . . 108 . A 11 ALA HA . 36349 1 94 . 1 . 1 11 11 ALA HB1 H 1 1.323 . . 1 . . 105 . A 11 ALA HB1 . 36349 1 95 . 1 . 1 11 11 ALA HB2 H 1 1.323 . . 1 . . 105 . A 11 ALA HB2 . 36349 1 96 . 1 . 1 11 11 ALA HB3 H 1 1.323 . . 1 . . 105 . A 11 ALA HB3 . 36349 1 97 . 1 . 1 11 11 ALA N N 15 125.293 . . 1 . . 107 . A 11 ALA N . 36349 1 98 . 1 . 1 12 12 PRO HA H 1 4.210 0.003 . 1 . . 112 . A 12 PRO HA . 36349 1 99 . 1 . 1 12 12 PRO HB2 H 1 2.338 0.004 . 2 . . 111 . A 12 PRO HB2 . 36349 1 100 . 1 . 1 12 12 PRO HB3 H 1 1.879 . . 2 . . 116 . A 12 PRO HB3 . 36349 1 101 . 1 . 1 12 12 PRO HG2 H 1 1.900 . . 2 . . 113 . A 12 PRO HG2 . 36349 1 102 . 1 . 1 12 12 PRO HG3 H 1 2.009 . . 2 . . 114 . A 12 PRO HG3 . 36349 1 103 . 1 . 1 12 12 PRO HD2 H 1 3.729 0.0 . 2 . . 109 . A 12 PRO HD2 . 36349 1 104 . 1 . 1 12 12 PRO HD3 H 1 3.638 . . 2 . . 110 . A 12 PRO HD3 . 36349 1 105 . 1 . 1 12 12 PRO CB C 13 32.750 0.043 . 1 . . 115 . A 12 PRO CB . 36349 1 106 . 1 . 1 12 12 PRO CG C 13 27.616 0.015 . 1 . . 117 . A 12 PRO CG . 36349 1 107 . 1 . 1 13 13 GLY H H 1 6.669 . . 1 . . 1 . A 13 GLY H . 36349 1 108 . 1 . 1 13 13 GLY HA2 H 1 2.932 . . 2 . . 2 . A 13 GLY HA2 . 36349 1 109 . 1 . 1 13 13 GLY HA3 H 1 4.706 . . 2 . . 4 . A 13 GLY HA3 . 36349 1 110 . 1 . 1 13 13 GLY N N 15 100.554 . . 1 . . 3 . A 13 GLY N . 36349 1 111 . 1 . 1 14 14 TRP H H 1 8.447 0.003 . 1 . . 5 . A 14 TRP H . 36349 1 112 . 1 . 1 14 14 TRP HA H 1 4.233 . . 1 . . 6 . A 14 TRP HA . 36349 1 113 . 1 . 1 14 14 TRP HB2 H 1 2.277 . . 2 . . 7 . A 14 TRP HB2 . 36349 1 114 . 1 . 1 14 14 TRP HB3 H 1 2.158 . . 2 . . 8 . A 14 TRP HB3 . 36349 1 115 . 1 . 1 14 14 TRP HD1 H 1 6.688 0.0 . 1 . . 14 . A 14 TRP HD1 . 36349 1 116 . 1 . 1 14 14 TRP HE1 H 1 9.893 . . 1 . . 15 . A 14 TRP HE1 . 36349 1 117 . 1 . 1 14 14 TRP HZ2 H 1 7.154 . . 1 . . 125 . A 14 TRP HZ2 . 36349 1 118 . 1 . 1 14 14 TRP CD1 C 13 127.391 . . 1 . . 139 . A 14 TRP CD1 . 36349 1 119 . 1 . 1 15 15 PHE H H 1 9.238 0.002 . 1 . . 9 . A 15 PHE H . 36349 1 120 . 1 . 1 15 15 PHE HA H 1 4.825 . . 1 . . 10 . A 15 PHE HA . 36349 1 121 . 1 . 1 15 15 PHE HB2 H 1 3.450 0.003 . 2 . . 11 . A 15 PHE HB2 . 36349 1 122 . 1 . 1 15 15 PHE HB3 H 1 2.748 0.001 . 2 . . 12 . A 15 PHE HB3 . 36349 1 123 . 1 . 1 15 15 PHE HD1 H 1 7.361 0.001 . 1 . . 13 . A 15 PHE HD1 . 36349 1 124 . 1 . 1 15 15 PHE HD2 H 1 7.361 0.001 . 1 . . 13 . A 15 PHE HD2 . 36349 1 125 . 1 . 1 15 15 PHE CB C 13 42.248 . . 1 . . 60 . A 15 PHE CB . 36349 1 126 . 1 . 1 15 15 PHE CD1 C 13 132.539 . . 1 . . 140 . A 15 PHE CD1 . 36349 1 127 . 1 . 1 15 15 PHE CD2 C 13 132.539 . . 1 . . 140 . A 15 PHE CD2 . 36349 1 128 . 1 . 1 15 15 PHE N N 15 123.006 . . 1 . . 59 . A 15 PHE N . 36349 1 stop_ save_