################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19476 _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 $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 DQF-COSY' . . . 19476 1 2 '2D 1H-1H NOESY' . . . 19476 1 3 '2D 1H-1H TOCSY' . . . 19476 1 4 '2D 1H-13C HSQC aliphatic' . . . 19476 1 5 '2D 1H-13C HSQC aromatic' . . . 19476 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.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 GLU HA H 1 4.090 0.020 . 1 . . . A 1 GLU HA . 19476 1 2 . 1 1 1 1 GLU HB2 H 1 2.129 0.020 . 1 . . . A 1 GLU HB2 . 19476 1 3 . 1 1 1 1 GLU HB3 H 1 2.129 0.020 . 1 . . . A 1 GLU HB3 . 19476 1 4 . 1 1 1 1 GLU HG2 H 1 2.356 0.020 . 1 . . . A 1 GLU HG2 . 19476 1 5 . 1 1 1 1 GLU HG3 H 1 2.356 0.020 . 1 . . . A 1 GLU HG3 . 19476 1 6 . 1 1 1 1 GLU CA C 13 52.701 0.3 . 1 . . . A 1 GLU CA . 19476 1 7 . 1 1 1 1 GLU CB C 13 27.332 0.3 . 1 . . . A 1 GLU CB . 19476 1 8 . 1 1 1 1 GLU CG C 13 32.520 0.3 . 1 . . . A 1 GLU CG . 19476 1 9 . 1 1 2 2 GLY H H 1 8.945 0.020 . 1 . . . A 2 GLY H . 19476 1 10 . 1 1 2 2 GLY HA2 H 1 4.061 0.020 . 2 . . . A 2 GLY HA2 . 19476 1 11 . 1 1 2 2 GLY HA3 H 1 4.023 0.020 . 2 . . . A 2 GLY HA3 . 19476 1 12 . 1 1 2 2 GLY CA C 13 42.241 0.3 . 1 . . . A 2 GLY CA . 19476 1 13 . 1 1 3 3 CYS H H 1 8.910 0.020 . 1 . . . A 3 CYS H . 19476 1 14 . 1 1 3 3 CYS HA H 1 4.497 0.020 . 1 . . . A 3 CYS HA . 19476 1 15 . 1 1 3 3 CYS HB2 H 1 3.273 0.020 . 2 . . . A 3 CYS HB2 . 19476 1 16 . 1 1 3 3 CYS HB3 H 1 2.672 0.020 . 2 . . . A 3 CYS HB3 . 19476 1 17 . 1 1 3 3 CYS CA C 13 55.630 0.3 . 1 . . . A 3 CYS CA . 19476 1 18 . 1 1 3 3 CYS CB C 13 39.502 0.3 . 1 . . . A 3 CYS CB . 19476 1 19 . 1 1 4 4 CYS H H 1 8.773 0.020 . 1 . . . A 4 CYS H . 19476 1 20 . 1 1 4 4 CYS HA H 1 4.430 0.020 . 1 . . . A 4 CYS HA . 19476 1 21 . 1 1 4 4 CYS HB2 H 1 3.351 0.020 . 2 . . . A 4 CYS HB2 . 19476 1 22 . 1 1 4 4 CYS HB3 H 1 2.844 0.020 . 2 . . . A 4 CYS HB3 . 19476 1 23 . 1 1 4 4 CYS CA C 13 53.092 0.3 . 1 . . . A 4 CYS CA . 19476 1 24 . 1 1 4 4 CYS CB C 13 33.220 0.3 . 1 . . . A 4 CYS CB . 19476 1 25 . 1 1 5 5 SER H H 1 7.798 0.020 . 1 . . . A 5 SER H . 19476 1 26 . 1 1 5 5 SER HA H 1 4.518 0.020 . 1 . . . A 5 SER HA . 19476 1 27 . 1 1 5 5 SER HB2 H 1 3.943 0.020 . 1 . . . A 5 SER HB2 . 19476 1 28 . 1 1 5 5 SER HB3 H 1 3.943 0.020 . 1 . . . A 5 SER HB3 . 19476 1 29 . 1 1 5 5 SER CA C 13 55.783 0.3 . 1 . . . A 5 SER CA . 19476 1 30 . 1 1 5 5 SER CB C 13 60.742 0.3 . 1 . . . A 5 SER CB . 19476 1 31 . 1 1 6 6 ASN H H 1 8.073 0.020 . 1 . . . A 6 ASN H . 19476 1 32 . 1 1 6 6 ASN HA H 1 5.295 0.020 . 1 . . . A 6 ASN HA . 19476 1 33 . 1 1 6 6 ASN HB2 H 1 3.209 0.020 . 2 . . . A 6 ASN HB2 . 19476 1 34 . 1 1 6 6 ASN HB3 H 1 2.807 0.020 . 2 . . . A 6 ASN HB3 . 19476 1 35 . 1 1 6 6 ASN HD21 H 1 7.196 0.020 . 1 . . . A 6 ASN HD21 . 19476 1 36 . 1 1 6 6 ASN HD22 H 1 8.018 0.020 . 1 . . . A 6 ASN HD22 . 19476 1 37 . 1 1 6 6 ASN CA C 13 47.068 0.3 . 1 . . . A 6 ASN CA . 19476 1 38 . 1 1 6 6 ASN CB C 13 37.928 0.3 . 1 . . . A 6 ASN CB . 19476 1 39 . 1 1 7 7 PRO HA H 1 4.117 0.020 . 1 . . . A 7 PRO HA . 19476 1 40 . 1 1 7 7 PRO HB2 H 1 2.384 0.020 . 2 . . . A 7 PRO HB2 . 19476 1 41 . 1 1 7 7 PRO HB3 H 1 2.023 0.020 . 2 . . . A 7 PRO HB3 . 19476 1 42 . 1 1 7 7 PRO HG2 H 1 2.184 0.020 . 2 . . . A 7 PRO HG2 . 19476 1 43 . 1 1 7 7 PRO HG3 H 1 2.021 0.020 . 2 . . . A 7 PRO HG3 . 19476 1 44 . 1 1 7 7 PRO HD2 H 1 4.105 0.020 . 2 . . . A 7 PRO HD2 . 19476 1 45 . 1 1 7 7 PRO HD3 H 1 3.910 0.020 . 2 . . . A 7 PRO HD3 . 19476 1 46 . 1 1 7 7 PRO CA C 13 63.092 0.3 . 1 . . . A 7 PRO CA . 19476 1 47 . 1 1 7 7 PRO CB C 13 29.278 0.3 . 1 . . . A 7 PRO CB . 19476 1 48 . 1 1 7 7 PRO CG C 13 24.557 0.3 . 1 . . . A 7 PRO CG . 19476 1 49 . 1 1 7 7 PRO CD C 13 47.922 0.3 . 1 . . . A 7 PRO CD . 19476 1 50 . 1 1 8 8 ALA H H 1 7.807 0.020 . 1 . . . A 8 ALA H . 19476 1 51 . 1 1 8 8 ALA HA H 1 4.149 0.020 . 1 . . . A 8 ALA HA . 19476 1 52 . 1 1 8 8 ALA HB1 H 1 1.418 0.020 . 1 . . . A 8 ALA HB1 . 19476 1 53 . 1 1 8 8 ALA HB2 H 1 1.418 0.020 . 1 . . . A 8 ALA HB2 . 19476 1 54 . 1 1 8 8 ALA HB3 H 1 1.418 0.020 . 1 . . . A 8 ALA HB3 . 19476 1 55 . 1 1 8 8 ALA CA C 13 51.882 0.3 . 1 . . . A 8 ALA CA . 19476 1 56 . 1 1 8 8 ALA CB C 13 15.213 0.3 . 1 . . . A 8 ALA CB . 19476 1 57 . 1 1 9 9 CYS H H 1 8.114 0.020 . 1 . . . A 9 CYS H . 19476 1 58 . 1 1 9 9 CYS HA H 1 4.395 0.020 . 1 . . . A 9 CYS HA . 19476 1 59 . 1 1 9 9 CYS HB2 H 1 4.322 0.020 . 2 . . . A 9 CYS HB2 . 19476 1 60 . 1 1 9 9 CYS HB3 H 1 3.301 0.020 . 2 . . . A 9 CYS HB3 . 19476 1 61 . 1 1 9 9 CYS CA C 13 58.098 0.3 . 1 . . . A 9 CYS CA . 19476 1 62 . 1 1 9 9 CYS CB C 13 38.385 0.3 . 1 . . . A 9 CYS CB . 19476 1 63 . 1 1 10 10 ARG H H 1 8.855 0.020 . 1 . . . A 10 ARG H . 19476 1 64 . 1 1 10 10 ARG HA H 1 3.997 0.020 . 1 . . . A 10 ARG HA . 19476 1 65 . 1 1 10 10 ARG HB2 H 1 2.025 0.020 . 2 . . . A 10 ARG HB2 . 19476 1 66 . 1 1 10 10 ARG HB3 H 1 1.903 0.020 . 2 . . . A 10 ARG HB3 . 19476 1 67 . 1 1 10 10 ARG HG2 H 1 1.621 0.020 . 1 . . . A 10 ARG HG2 . 19476 1 68 . 1 1 10 10 ARG HG3 H 1 1.621 0.020 . 1 . . . A 10 ARG HG3 . 19476 1 69 . 1 1 10 10 ARG HD2 H 1 3.273 0.020 . 1 . . . A 10 ARG HD2 . 19476 1 70 . 1 1 10 10 ARG HD3 H 1 3.273 0.020 . 1 . . . A 10 ARG HD3 . 19476 1 71 . 1 1 10 10 ARG HE H 1 7.519 0.020 . 1 . . . A 10 ARG HE . 19476 1 72 . 1 1 10 10 ARG HH11 H 1 7.159 0.020 . 1 . . . A 10 ARG HH11 . 19476 1 73 . 1 1 10 10 ARG HH12 H 1 7.537 0.020 . 1 . . . A 10 ARG HH12 . 19476 1 74 . 1 1 10 10 ARG HH21 H 1 6.639 0.020 . 1 . . . A 10 ARG HH21 . 19476 1 75 . 1 1 10 10 ARG HH22 H 1 6.969 0.020 . 1 . . . A 10 ARG HH22 . 19476 1 76 . 1 1 10 10 ARG CA C 13 56.816 0.3 . 1 . . . A 10 ARG CA . 19476 1 77 . 1 1 10 10 ARG CB C 13 27.550 0.3 . 1 . . . A 10 ARG CB . 19476 1 78 . 1 1 10 10 ARG CG C 13 24.576 0.3 . 1 . . . A 10 ARG CG . 19476 1 79 . 1 1 10 10 ARG CD C 13 40.627 0.3 . 1 . . . A 10 ARG CD . 19476 1 80 . 1 1 11 11 THR H H 1 7.934 0.020 . 1 . . . A 11 THR H . 19476 1 81 . 1 1 11 11 THR HA H 1 3.891 0.020 . 1 . . . A 11 THR HA . 19476 1 82 . 1 1 11 11 THR HB H 1 4.190 0.020 . 1 . . . A 11 THR HB . 19476 1 83 . 1 1 11 11 THR HG21 H 1 1.226 0.020 . 1 . . . A 11 THR HG1 . 19476 1 84 . 1 1 11 11 THR HG22 H 1 1.226 0.020 . 1 . . . A 11 THR HG1 . 19476 1 85 . 1 1 11 11 THR HG23 H 1 1.226 0.020 . 1 . . . A 11 THR HG1 . 19476 1 86 . 1 1 11 11 THR CA C 13 62.717 0.3 . 1 . . . A 11 THR CA . 19476 1 87 . 1 1 11 11 THR CB C 13 66.074 0.3 . 1 . . . A 11 THR CB . 19476 1 88 . 1 1 11 11 THR CG2 C 13 18.529 0.3 . 1 . . . A 11 THR CG2 . 19476 1 89 . 1 1 12 12 ASN H H 1 7.538 0.020 . 1 . . . A 12 ASN H . 19476 1 90 . 1 1 12 12 ASN HA H 1 4.604 0.020 . 1 . . . A 12 ASN HA . 19476 1 91 . 1 1 12 12 ASN HB2 H 1 2.765 0.020 . 2 . . . A 12 ASN HB2 . 19476 1 92 . 1 1 12 12 ASN HB3 H 1 2.528 0.020 . 2 . . . A 12 ASN HB3 . 19476 1 93 . 1 1 12 12 ASN HD21 H 1 6.962 0.020 . 1 . . . A 12 ASN HD21 . 19476 1 94 . 1 1 12 12 ASN HD22 H 1 7.605 0.020 . 1 . . . A 12 ASN HD22 . 19476 1 95 . 1 1 12 12 ASN CA C 13 51.025 0.3 . 1 . . . A 12 ASN CA . 19476 1 96 . 1 1 12 12 ASN CB C 13 36.578 0.3 . 1 . . . A 12 ASN CB . 19476 1 97 . 1 1 13 13 HIS H H 1 7.818 0.020 . 1 . . . A 13 HIS H . 19476 1 98 . 1 1 13 13 HIS HA H 1 5.464 0.020 . 1 . . . A 13 HIS HA . 19476 1 99 . 1 1 13 13 HIS HB2 H 1 3.205 0.020 . 2 . . . A 13 HIS HB2 . 19476 1 100 . 1 1 13 13 HIS HB3 H 1 3.053 0.020 . 2 . . . A 13 HIS HB3 . 19476 1 101 . 1 1 13 13 HIS HD2 H 1 7.591 0.020 . 1 . . . A 13 HIS HD2 . 19476 1 102 . 1 1 13 13 HIS HE1 H 1 8.621 0.020 . 1 . . . A 13 HIS HE1 . 19476 1 103 . 1 1 13 13 HIS CA C 13 51.184 0.3 . 1 . . . A 13 HIS CA . 19476 1 104 . 1 1 13 13 HIS CB C 13 25.713 0.3 . 1 . . . A 13 HIS CB . 19476 1 105 . 1 1 13 13 HIS CD2 C 13 117.813 0.3 . 1 . . . A 13 HIS CD2 . 19476 1 106 . 1 1 13 13 HIS CE1 C 13 133.447 0.3 . 1 . . . A 13 HIS CE1 . 19476 1 107 . 1 1 14 14 PRO HA H 1 4.408 0.020 . 1 . . . A 14 PRO HA . 19476 1 108 . 1 1 14 14 PRO HB2 H 1 2.354 0.020 . 2 . . . A 14 PRO HB2 . 19476 1 109 . 1 1 14 14 PRO HB3 H 1 2.063 0.020 . 2 . . . A 14 PRO HB3 . 19476 1 110 . 1 1 14 14 PRO HG2 H 1 2.080 0.020 . 1 . . . A 14 PRO HG2 . 19476 1 111 . 1 1 14 14 PRO HG3 H 1 2.080 0.020 . 1 . . . A 14 PRO HG3 . 19476 1 112 . 1 1 14 14 PRO HD2 H 1 3.635 0.020 . 2 . . . A 14 PRO HD2 . 19476 1 113 . 1 1 14 14 PRO HD3 H 1 3.466 0.020 . 2 . . . A 14 PRO HD3 . 19476 1 114 . 1 1 14 14 PRO CA C 13 62.315 0.3 . 1 . . . A 14 PRO CA . 19476 1 115 . 1 1 14 14 PRO CB C 13 28.367 0.3 . 1 . . . A 14 PRO CB . 19476 1 116 . 1 1 14 14 PRO CG C 13 24.309 0.3 . 1 . . . A 14 PRO CG . 19476 1 117 . 1 1 14 14 PRO CD C 13 47.376 0.3 . 1 . . . A 14 PRO CD . 19476 1 118 . 1 1 15 15 GLU H H 1 9.729 0.020 . 1 . . . A 15 GLU H . 19476 1 119 . 1 1 15 15 GLU HA H 1 4.323 0.020 . 1 . . . A 15 GLU HA . 19476 1 120 . 1 1 15 15 GLU HB2 H 1 2.178 0.020 . 2 . . . A 15 GLU HB2 . 19476 1 121 . 1 1 15 15 GLU HB3 H 1 2.090 0.020 . 2 . . . A 15 GLU HB3 . 19476 1 122 . 1 1 15 15 GLU HG2 H 1 2.578 0.020 . 2 . . . A 15 GLU HG2 . 19476 1 123 . 1 1 15 15 GLU HG3 H 1 2.281 0.020 . 2 . . . A 15 GLU HG3 . 19476 1 124 . 1 1 15 15 GLU CA C 13 55.504 0.3 . 1 . . . A 15 GLU CA . 19476 1 125 . 1 1 15 15 GLU CB C 13 24.356 0.3 . 1 . . . A 15 GLU CB . 19476 1 126 . 1 1 15 15 GLU CG C 13 32.731 0.3 . 1 . . . A 15 GLU CG . 19476 1 127 . 1 1 16 16 VAL H H 1 7.514 0.020 . 1 . . . A 16 VAL H . 19476 1 128 . 1 1 16 16 VAL HA H 1 4.234 0.020 . 1 . . . A 16 VAL HA . 19476 1 129 . 1 1 16 16 VAL HB H 1 2.279 0.020 . 1 . . . A 16 VAL HB . 19476 1 130 . 1 1 16 16 VAL HG11 H 1 0.939 0.020 . 2 . . . A 16 VAL HG11 . 19476 1 131 . 1 1 16 16 VAL HG12 H 1 0.939 0.020 . 2 . . . A 16 VAL HG12 . 19476 1 132 . 1 1 16 16 VAL HG13 H 1 0.939 0.020 . 2 . . . A 16 VAL HG13 . 19476 1 133 . 1 1 16 16 VAL HG21 H 1 1.031 0.020 . 2 . . . A 16 VAL HG21 . 19476 1 134 . 1 1 16 16 VAL HG22 H 1 1.031 0.020 . 2 . . . A 16 VAL HG22 . 19476 1 135 . 1 1 16 16 VAL HG23 H 1 1.031 0.020 . 2 . . . A 16 VAL HG23 . 19476 1 136 . 1 1 16 16 VAL CA C 13 60.416 0.3 . 1 . . . A 16 VAL CA . 19476 1 137 . 1 1 16 16 VAL CB C 13 30.066 0.3 . 1 . . . A 16 VAL CB . 19476 1 138 . 1 1 16 16 VAL CG1 C 13 18.795 0.3 . 1 . . . A 16 VAL CG1 . 19476 1 139 . 1 1 16 16 VAL CG2 C 13 18.404 0.3 . 1 . . . A 16 VAL CG2 . 19476 1 140 . 1 1 17 17 CYS H H 1 7.823 0.020 . 1 . . . A 17 CYS H . 19476 1 141 . 1 1 17 17 CYS HA H 1 4.933 0.020 . 1 . . . A 17 CYS HA . 19476 1 142 . 1 1 17 17 CYS HB2 H 1 3.236 0.020 . 2 . . . A 17 CYS HB2 . 19476 1 143 . 1 1 17 17 CYS HB3 H 1 2.653 0.020 . 2 . . . A 17 CYS HB3 . 19476 1 144 . 1 1 17 17 CYS CA C 13 51.785 0.3 . 1 . . . A 17 CYS CA . 19476 1 145 . 1 1 17 17 CYS CB C 13 36.608 0.3 . 1 . . . A 17 CYS CB . 19476 1 146 . 1 1 18 18 ASP H H 1 8.532 0.020 . 1 . . . A 18 ASP H . 19476 1 147 . 1 1 18 18 ASP HA H 1 4.660 0.020 . 1 . . . A 18 ASP HA . 19476 1 148 . 1 1 18 18 ASP HB2 H 1 2.716 0.020 . 2 . . . A 18 ASP HB2 . 19476 1 149 . 1 1 18 18 ASP HB3 H 1 2.711 0.020 . 2 . . . A 18 ASP HB3 . 19476 1 150 . 1 1 18 18 ASP CA C 13 51.802 0.3 . 1 . . . A 18 ASP CA . 19476 1 151 . 1 1 18 18 ASP CB C 13 38.270 0.3 . 1 . . . A 18 ASP CB . 19476 1 stop_ save_