################################### # 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 36584 _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 '1D proton' 1 $sample_1 isotropic 36584 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36584 1 3 '2D TOCSY' 1 $sample_1 isotropic 36584 1 4 '2D NOESY' 1 $sample_1 isotropic 36584 1 5 '2D ROESY' 1 $sample_1 isotropic 36584 1 6 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 36584 1 7 '2D TOCSY' 2 $sample_2 isotropic 36584 1 8 '2D TOCSY' 2 $sample_2 isotropic 36584 1 9 '2D TOCSY' 2 $sample_2 isotropic 36584 1 10 '2D TOCSY' 2 $sample_2 isotropic 36584 1 11 '2D TOCSY' 2 $sample_2 isotropic 36584 1 12 '2D TOCSY' 2 $sample_2 isotropic 36584 1 13 '2D TOCSY' 2 $sample_2 isotropic 36584 1 14 '2D TOCSY' 2 $sample_2 isotropic 36584 1 15 '2D TOCSY' 2 $sample_2 isotropic 36584 1 16 '2D TOCSY' 2 $sample_2 isotropic 36584 1 17 '2D TOCSY' 2 $sample_2 isotropic 36584 1 18 '2D TOCSY' 2 $sample_2 isotropic 36584 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 4.053 . . 1 . . . . A 1 LEU HA . 36584 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.706 . . . . . . . A 1 LEU HB2 . 36584 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.696 . . . . . . . A 1 LEU HB3 . 36584 1 4 . 1 . 1 1 1 LEU HG H 1 1.609 . . 1 . . . . A 1 LEU HG . 36584 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.904 . . . . . . . A 1 LEU HD11 . 36584 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.904 . . . . . . . A 1 LEU HD12 . 36584 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.904 . . . . . . . A 1 LEU HD13 . 36584 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.905 . . . . . . . A 1 LEU HD21 . 36584 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.905 . . . . . . . A 1 LEU HD22 . 36584 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.905 . . . . . . . A 1 LEU HD23 . 36584 1 11 . 1 . 1 1 1 LEU CD1 C 13 24.814 . . . . . . . A 1 LEU CD1 . 36584 1 12 . 1 . 1 1 1 LEU CD2 C 13 24.814 . . . . . . . A 1 LEU CD2 . 36584 1 13 . 1 . 1 2 2 VAL H H 1 8.548 . . 1 . . . . A 2 VAL H . 36584 1 14 . 1 . 1 2 2 VAL HA H 1 4.188 . . 1 . . . . A 2 VAL HA . 36584 1 15 . 1 . 1 2 2 VAL HB H 1 2.048 . . 1 . . . . A 2 VAL HB . 36584 1 16 . 1 . 1 2 2 VAL HG11 H 1 0.925 . . . . . . . A 2 VAL HG11 . 36584 1 17 . 1 . 1 2 2 VAL HG12 H 1 0.925 . . . . . . . A 2 VAL HG12 . 36584 1 18 . 1 . 1 2 2 VAL HG13 H 1 0.925 . . . . . . . A 2 VAL HG13 . 36584 1 19 . 1 . 1 2 2 VAL HG21 H 1 0.923 . . . . . . . A 2 VAL HG21 . 36584 1 20 . 1 . 1 2 2 VAL HG22 H 1 0.923 . . . . . . . A 2 VAL HG22 . 36584 1 21 . 1 . 1 2 2 VAL HG23 H 1 0.923 . . . . . . . A 2 VAL HG23 . 36584 1 22 . 1 . 1 2 2 VAL CA C 13 57.346 . . 1 . . . . A 2 VAL CA . 36584 1 23 . 1 . 1 3 3 SER H H 1 8.421 . . 1 . . . . A 3 SER H . 36584 1 24 . 1 . 1 3 3 SER HA H 1 4.444 . . 1 . . . . A 3 SER HA . 36584 1 25 . 1 . 1 3 3 SER HB2 H 1 3.841 . . . . . . . A 3 SER HB2 . 36584 1 26 . 1 . 1 3 3 SER HB3 H 1 3.822 . . . . . . . A 3 SER HB3 . 36584 1 27 . 1 . 1 3 3 SER CA C 13 58.299 . . 1 . . . . A 3 SER CA . 36584 1 28 . 1 . 1 3 3 SER CB C 13 63.869 . . 1 . . . . A 3 SER CB . 36584 1 29 . 1 . 1 4 4 GLY H H 1 8.444 . . 1 . . . . A 4 GLY H . 36584 1 30 . 1 . 1 4 4 GLY HA2 H 1 3.968 . . . . . . . A 4 GLY HA2 . 36584 1 31 . 1 . 1 4 4 GLY HA3 H 1 3.971 . . . . . . . A 4 GLY HA3 . 36584 1 32 . 1 . 1 5 5 CYS H H 1 8.271 . . 1 . . . . A 5 CYS H . 36584 1 33 . 1 . 1 5 5 CYS HA H 1 4.654 . . 1 . . . . A 5 CYS HA . 36584 1 34 . 1 . 1 5 5 CYS HB2 H 1 2.980 . . . . . . . A 5 CYS HB2 . 36584 1 35 . 1 . 1 5 5 CYS HB3 H 1 3.101 . . . . . . . A 5 CYS HB3 . 36584 1 36 . 1 . 1 5 5 CYS CA C 13 55.782 . . 1 . . . . A 5 CYS CA . 36584 1 37 . 1 . 1 6 6 ASN H H 1 8.428 . . 1 . . . . A 6 ASN H . 36584 1 38 . 1 . 1 6 6 ASN HA H 1 4.445 . . 1 . . . . A 6 ASN HA . 36584 1 39 . 1 . 1 6 6 ASN HB2 H 1 2.518 . . . . . . . A 6 ASN HB2 . 36584 1 40 . 1 . 1 6 6 ASN HB3 H 1 2.518 . . . . . . . A 6 ASN HB3 . 36584 1 41 . 1 . 1 6 6 ASN HD21 H 1 6.752 . . . . . . . A 6 ASN HD21 . 36584 1 42 . 1 . 1 6 6 ASN HD22 H 1 7.362 . . . . . . . A 6 ASN HD22 . 36584 1 43 . 1 . 1 6 6 ASN CA C 13 54.203 . . 1 . . . . A 6 ASN CA . 36584 1 44 . 1 . 1 7 7 PHE H H 1 7.970 . . 1 . . . . A 7 PHE H . 36584 1 45 . 1 . 1 7 7 PHE HA H 1 4.559 . . 1 . . . . A 7 PHE HA . 36584 1 46 . 1 . 1 7 7 PHE HB2 H 1 3.158 . . . . . . . A 7 PHE HB2 . 36584 1 47 . 1 . 1 7 7 PHE HB3 H 1 2.941 . . . . . . . A 7 PHE HB3 . 36584 1 48 . 1 . 1 7 7 PHE HD1 H 1 7.240 . . . . . . . A 7 PHE HD1 . 36584 1 49 . 1 . 1 7 7 PHE HD2 H 1 7.240 . . . . . . . A 7 PHE HD2 . 36584 1 50 . 1 . 1 7 7 PHE HE1 H 1 7.342 . . . . . . . A 7 PHE HE1 . 36584 1 51 . 1 . 1 7 7 PHE HE2 H 1 7.342 . . . . . . . A 7 PHE HE2 . 36584 1 52 . 1 . 1 7 7 PHE HZ H 1 7.300 . . 1 . . . . A 7 PHE HZ . 36584 1 53 . 1 . 1 8 8 VAL H H 1 7.674 . . 1 . . . . A 8 VAL H . 36584 1 54 . 1 . 1 8 8 VAL HA H 1 3.946 . . 1 . . . . A 8 VAL HA . 36584 1 55 . 1 . 1 8 8 VAL HB H 1 1.960 . . 1 . . . . A 8 VAL HB . 36584 1 56 . 1 . 1 8 8 VAL HG11 H 1 0.805 . . . . . . . A 8 VAL HG11 . 36584 1 57 . 1 . 1 8 8 VAL HG12 H 1 0.805 . . . . . . . A 8 VAL HG12 . 36584 1 58 . 1 . 1 8 8 VAL HG13 H 1 0.805 . . . . . . . A 8 VAL HG13 . 36584 1 59 . 1 . 1 8 8 VAL HG21 H 1 0.795 . . . . . . . A 8 VAL HG21 . 36584 1 60 . 1 . 1 8 8 VAL HG22 H 1 0.795 . . . . . . . A 8 VAL HG22 . 36584 1 61 . 1 . 1 8 8 VAL HG23 H 1 0.795 . . . . . . . A 8 VAL HG23 . 36584 1 62 . 1 . 1 8 8 VAL CA C 13 62.788 . . 1 . . . . A 8 VAL CA . 36584 1 63 . 1 . 1 8 8 VAL CG1 C 13 20.736 . . . . . . . A 8 VAL CG1 . 36584 1 64 . 1 . 1 9 9 TYR H H 1 7.897 . . 1 . . . . A 9 TYR H . 36584 1 65 . 1 . 1 9 9 TYR HA H 1 4.581 . . 1 . . . . A 9 TYR HA . 36584 1 66 . 1 . 1 9 9 TYR HB2 H 1 2.908 . . . . . . . A 9 TYR HB2 . 36584 1 67 . 1 . 1 9 9 TYR HB3 H 1 3.145 . . . . . . . A 9 TYR HB3 . 36584 1 68 . 1 . 1 9 9 TYR HD1 H 1 7.064 . . . . . . . A 9 TYR HD1 . 36584 1 69 . 1 . 1 9 9 TYR HD2 H 1 7.064 . . . . . . . A 9 TYR HD2 . 36584 1 70 . 1 . 1 9 9 TYR HE1 H 1 6.778 . . . . . . . A 9 TYR HE1 . 36584 1 71 . 1 . 1 9 9 TYR HE2 H 1 6.778 . . . . . . . A 9 TYR HE2 . 36584 1 72 . 1 . 1 9 9 TYR CA C 13 57.855 . . 1 . . . . A 9 TYR CA . 36584 1 73 . 1 . 1 10 10 VAL H H 1 7.332 . . 1 . . . . A 10 VAL H . 36584 1 74 . 1 . 1 10 10 VAL HA H 1 4.199 . . 1 . . . . A 10 VAL HA . 36584 1 75 . 1 . 1 10 10 VAL HB H 1 2.033 . . 1 . . . . A 10 VAL HB . 36584 1 76 . 1 . 1 10 10 VAL HG11 H 1 0.898 . . . . . . . A 10 VAL HG11 . 36584 1 77 . 1 . 1 10 10 VAL HG12 H 1 0.898 . . . . . . . A 10 VAL HG12 . 36584 1 78 . 1 . 1 10 10 VAL HG13 H 1 0.898 . . . . . . . A 10 VAL HG13 . 36584 1 79 . 1 . 1 10 10 VAL HG21 H 1 0.917 . . . . . . . A 10 VAL HG21 . 36584 1 80 . 1 . 1 10 10 VAL HG22 H 1 0.917 . . . . . . . A 10 VAL HG22 . 36584 1 81 . 1 . 1 10 10 VAL HG23 H 1 0.917 . . . . . . . A 10 VAL HG23 . 36584 1 82 . 1 . 1 10 10 VAL CA C 13 62.046 . . 1 . . . . A 10 VAL CA . 36584 1 83 . 1 . 1 10 10 VAL CB C 13 32.371 . . 1 . . . . A 10 VAL CB . 36584 1 84 . 1 . 1 11 11 LYS H H 1 8.176 . . 1 . . . . A 11 LYS H . 36584 1 85 . 1 . 1 11 11 LYS HA H 1 4.347 . . 1 . . . . A 11 LYS HA . 36584 1 86 . 1 . 1 11 11 LYS HB2 H 1 1.688 . . . . . . . A 11 LYS HB2 . 36584 1 87 . 1 . 1 11 11 LYS HB3 H 1 1.688 . . . . . . . A 11 LYS HB3 . 36584 1 88 . 1 . 1 11 11 LYS HG2 H 1 1.336 . . . . . . . A 11 LYS HG2 . 36584 1 89 . 1 . 1 11 11 LYS HG3 H 1 1.336 . . . . . . . A 11 LYS HG3 . 36584 1 90 . 1 . 1 11 11 LYS HD2 H 1 1.412 . . . . . . . A 11 LYS HD2 . 36584 1 91 . 1 . 1 11 11 LYS HD3 H 1 1.412 . . . . . . . A 11 LYS HD3 . 36584 1 92 . 1 . 1 11 11 LYS HE2 H 1 2.933 . . . . . . . A 11 LYS HE2 . 36584 1 93 . 1 . 1 11 11 LYS HE3 H 1 2.933 . . . . . . . A 11 LYS HE3 . 36584 1 94 . 1 . 1 11 11 LYS CA C 13 54.402 . . 1 . . . . A 11 LYS CA . 36584 1 95 . 1 . 1 11 11 LYS CB C 13 33.263 . . 1 . . . . A 11 LYS CB . 36584 1 96 . 1 . 1 11 11 LYS CG C 13 22.719 . . 1 . . . . A 11 LYS CG . 36584 1 97 . 1 . 1 11 11 LYS CD C 13 24.779 . . 1 . . . . A 11 LYS CD . 36584 1 98 . 1 . 1 11 11 LYS CE C 13 38.666 . . 1 . . . . A 11 LYS CE . 36584 1 99 . 1 . 1 12 12 PRO HA H 1 4.604 . . 1 . . . . A 12 PRO HA . 36584 1 100 . 1 . 1 12 12 PRO HB2 H 1 2.289 . . . . . . . A 12 PRO HB2 . 36584 1 101 . 1 . 1 12 12 PRO HB3 H 1 2.123 . . . . . . . A 12 PRO HB3 . 36584 1 102 . 1 . 1 12 12 PRO HG2 H 1 1.941 . . . . . . . A 12 PRO HG2 . 36584 1 103 . 1 . 1 12 12 PRO HG3 H 1 1.767 . . . . . . . A 12 PRO HG3 . 36584 1 104 . 1 . 1 12 12 PRO HD2 H 1 3.551 . . . . . . . A 12 PRO HD2 . 36584 1 105 . 1 . 1 12 12 PRO HD3 H 1 3.480 . . . . . . . A 12 PRO HD3 . 36584 1 106 . 1 . 1 12 12 PRO CA C 13 62.844 . . 1 . . . . A 12 PRO CA . 36584 1 107 . 1 . 1 12 12 PRO CB C 13 34.206 . . 1 . . . . A 12 PRO CB . 36584 1 108 . 1 . 1 12 12 PRO CG C 13 24.579 . . 1 . . . . A 12 PRO CG . 36584 1 109 . 1 . 1 12 12 PRO CD C 13 50.047 . . 1 . . . . A 12 PRO CD . 36584 1 110 . 1 . 1 13 13 CYS H H 1 8.735 . . 1 . . . . A 13 CYS H . 36584 1 111 . 1 . 1 13 13 CYS HA H 1 4.598 . . 1 . . . . A 13 CYS HA . 36584 1 112 . 1 . 1 13 13 CYS HB2 H 1 3.102 . . . . . . . A 13 CYS HB2 . 36584 1 113 . 1 . 1 13 13 CYS HB3 H 1 3.070 . . . . . . . A 13 CYS HB3 . 36584 1 114 . 1 . 1 14 14 ARG H H 1 8.467 . . 1 . . . . A 14 ARG H . 36584 1 115 . 1 . 1 14 14 ARG HA H 1 4.386 . . 1 . . . . A 14 ARG HA . 36584 1 116 . 1 . 1 14 14 ARG HB2 H 1 1.855 . . . . . . . A 14 ARG HB2 . 36584 1 117 . 1 . 1 14 14 ARG HB3 H 1 1.733 . . . . . . . A 14 ARG HB3 . 36584 1 118 . 1 . 1 14 14 ARG HG2 H 1 1.612 . . . . . . . A 14 ARG HG2 . 36584 1 119 . 1 . 1 14 14 ARG HG3 H 1 1.612 . . . . . . . A 14 ARG HG3 . 36584 1 120 . 1 . 1 14 14 ARG HD2 H 1 3.163 . . . . . . . A 14 ARG HD2 . 36584 1 121 . 1 . 1 14 14 ARG HD3 H 1 3.163 . . . . . . . A 14 ARG HD3 . 36584 1 122 . 1 . 1 14 14 ARG HE H 1 7.177 . . 1 . . . . A 14 ARG HE . 36584 1 123 . 1 . 1 15 15 GLY H H 1 8.360 . . 1 . . . . A 15 GLY H . 36584 1 124 . 1 . 1 15 15 GLY HA2 H 1 3.952 . . . . . . . A 15 GLY HA2 . 36584 1 125 . 1 . 1 15 15 GLY HA3 H 1 3.952 . . . . . . . A 15 GLY HA3 . 36584 1 126 . 1 . 1 16 16 GLY H H 1 8.153 . . 1 . . . . A 16 GLY H . 36584 1 127 . 1 . 1 16 16 GLY HA2 H 1 3.901 . . . . . . . A 16 GLY HA2 . 36584 1 128 . 1 . 1 16 16 GLY HA3 H 1 3.902 . . . . . . . A 16 GLY HA3 . 36584 1 129 . 1 . 1 16 16 GLY CA C 13 45.169 . . 1 . . . . A 16 GLY CA . 36584 1 130 . 1 . 1 17 17 ARG H H 1 7.844 . . 1 . . . . A 17 ARG H . 36584 1 131 . 1 . 1 17 17 ARG HA H 1 4.184 . . 1 . . . . A 17 ARG HA . 36584 1 132 . 1 . 1 17 17 ARG HB2 H 1 1.689 . . . . . . . A 17 ARG HB2 . 36584 1 133 . 1 . 1 17 17 ARG HB3 H 1 1.829 . . . . . . . A 17 ARG HB3 . 36584 1 134 . 1 . 1 17 17 ARG HG2 H 1 1.569 . . . . . . . A 17 ARG HG2 . 36584 1 135 . 1 . 1 17 17 ARG HG3 H 1 1.571 . . . . . . . A 17 ARG HG3 . 36584 1 136 . 1 . 1 17 17 ARG HD2 H 1 3.161 . . . . . . . A 17 ARG HD2 . 36584 1 137 . 1 . 1 17 17 ARG HD3 H 1 3.163 . . . . . . . A 17 ARG HD3 . 36584 1 138 . 1 . 1 17 17 ARG HE H 1 7.140 . . 1 . . . . A 17 ARG HE . 36584 1 stop_ save_