################################### # 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 53447 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Hexim1 BR 25 degree Celsius' _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-15N HSQC' . . . 53447 1 2 '3D CBCA(CO)NH' . . . 53447 1 3 '3D HNCACB' . . . 53447 1 4 '3D C(CO)NH' . . . 53447 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 53447 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 2 2 TRP CA C 13 57.774 0.00 . . . . . . . 141 TRP CA . 53447 1 2 . 1 . 1 2 2 TRP CB C 13 29.835 0.02 . . . . . . . 141 TRP CB . 53447 1 3 . 1 . 1 3 3 GLY H H 1 8.447 0.00 . . . . . . . 142 GLY H . 53447 1 4 . 1 . 1 3 3 GLY CA C 13 45.559 0.04 . . . . . . . 142 GLY CA . 53447 1 5 . 1 . 1 3 3 GLY N N 15 111.117 0.01 . . . . . . . 142 GLY N . 53447 1 6 . 1 . 1 4 4 GLN H H 1 8.169 0.00 . . . . . . . 143 GLN H . 53447 1 7 . 1 . 1 4 4 GLN CA C 13 56.418 0.03 . . . . . . . 143 GLN CA . 53447 1 8 . 1 . 1 4 4 GLN CB C 13 29.303 0.04 . . . . . . . 143 GLN CB . 53447 1 9 . 1 . 1 4 4 GLN CG C 13 33.937 0.00 . . . . . . . 143 GLN CG . 53447 1 10 . 1 . 1 4 4 GLN N N 15 119.954 0.01 . . . . . . . 143 GLN N . 53447 1 11 . 1 . 1 5 5 GLN H H 1 8.368 0.00 . . . . . . . 144 GLN H . 53447 1 12 . 1 . 1 5 5 GLN CA C 13 56.330 0.05 . . . . . . . 144 GLN CA . 53447 1 13 . 1 . 1 5 5 GLN CB C 13 29.260 0.02 . . . . . . . 144 GLN CB . 53447 1 14 . 1 . 1 5 5 GLN CG C 13 33.867 0.00 . . . . . . . 144 GLN CG . 53447 1 15 . 1 . 1 5 5 GLN N N 15 121.157 0.01 . . . . . . . 144 GLN N . 53447 1 16 . 1 . 1 6 6 GLN H H 1 8.430 0.00 . . . . . . . 145 GLN H . 53447 1 17 . 1 . 1 6 6 GLN CA C 13 56.334 0.06 . . . . . . . 145 GLN CA . 53447 1 18 . 1 . 1 6 6 GLN CB C 13 29.253 0.03 . . . . . . . 145 GLN CB . 53447 1 19 . 1 . 1 6 6 GLN CG C 13 33.856 0.00 . . . . . . . 145 GLN CG . 53447 1 20 . 1 . 1 6 6 GLN N N 15 120.942 0.01 . . . . . . . 145 GLN N . 53447 1 21 . 1 . 1 7 7 ARG H H 1 8.301 0.00 . . . . . . . 146 ARG H . 53447 1 22 . 1 . 1 7 7 ARG CA C 13 56.480 0.02 . . . . . . . 146 ARG CA . 53447 1 23 . 1 . 1 7 7 ARG CB C 13 30.748 0.05 . . . . . . . 146 ARG CB . 53447 1 24 . 1 . 1 7 7 ARG CG C 13 27.280 0.00 . . . . . . . 146 ARG CG . 53447 1 25 . 1 . 1 7 7 ARG CD C 13 43.444 0.00 . . . . . . . 146 ARG CD . 53447 1 26 . 1 . 1 7 7 ARG N N 15 121.967 0.03 . . . . . . . 146 ARG N . 53447 1 27 . 1 . 1 8 8 GLN H H 1 8.394 0.00 . . . . . . . 147 GLN H . 53447 1 28 . 1 . 1 8 8 GLN CA C 13 56.121 0.05 . . . . . . . 147 GLN CA . 53447 1 29 . 1 . 1 8 8 GLN CB C 13 29.233 0.08 . . . . . . . 147 GLN CB . 53447 1 30 . 1 . 1 8 8 GLN CG C 13 33.765 0.00 . . . . . . . 147 GLN CG . 53447 1 31 . 1 . 1 8 8 GLN N N 15 121.219 0.01 . . . . . . . 147 GLN N . 53447 1 32 . 1 . 1 9 9 LEU H H 1 8.279 0.00 . . . . . . . 148 LEU H . 53447 1 33 . 1 . 1 9 9 LEU CA C 13 55.450 0.01 . . . . . . . 148 LEU CA . 53447 1 34 . 1 . 1 9 9 LEU CB C 13 42.446 0.02 . . . . . . . 148 LEU CB . 53447 1 35 . 1 . 1 9 9 LEU CG C 13 27.086 0.00 . . . . . . . 148 LEU CG . 53447 1 36 . 1 . 1 9 9 LEU CD1 C 13 24.876 0.00 . . . . . . . 148 LEU CD1 . 53447 1 37 . 1 . 1 9 9 LEU CD2 C 13 23.417 0.00 . . . . . . . 148 LEU CD2 . 53447 1 38 . 1 . 1 9 9 LEU N N 15 123.580 0.05 . . . . . . . 148 LEU N . 53447 1 39 . 1 . 1 10 10 GLY H H 1 8.390 0.00 . . . . . . . 149 GLY H . 53447 1 40 . 1 . 1 10 10 GLY CA C 13 45.408 0.06 . . . . . . . 149 GLY CA . 53447 1 41 . 1 . 1 10 10 GLY N N 15 109.431 0.01 . . . . . . . 149 GLY N . 53447 1 42 . 1 . 1 11 11 LYS H H 1 8.134 0.00 . . . . . . . 150 LYS H . 53447 1 43 . 1 . 1 11 11 LYS CA C 13 56.380 0.00 . . . . . . . 150 LYS CA . 53447 1 44 . 1 . 1 11 11 LYS CB C 13 33.237 0.00 . . . . . . . 150 LYS CB . 53447 1 45 . 1 . 1 11 11 LYS N N 15 120.881 0.01 . . . . . . . 150 LYS N . 53447 1 46 . 1 . 1 12 12 LYS H H 1 8.314 0.00 . . . . . . . 151 LYS H . 53447 1 47 . 1 . 1 12 12 LYS N N 15 122.679 0.00 . . . . . . . 151 LYS N . 53447 1 48 . 1 . 1 13 13 LYS H H 1 8.315 0.00 . . . . . . . 152 LYS H . 53447 1 49 . 1 . 1 13 13 LYS CB C 13 33.134 0.00 . . . . . . . 152 LYS CB . 53447 1 50 . 1 . 1 13 13 LYS CG C 13 24.881 0.00 . . . . . . . 152 LYS CG . 53447 1 51 . 1 . 1 13 13 LYS N N 15 122.850 0.00 . . . . . . . 152 LYS N . 53447 1 52 . 1 . 1 14 14 HIS H H 1 8.435 0.00 . . . . . . . 153 HIS H . 53447 1 53 . 1 . 1 14 14 HIS CB C 13 30.424 0.04 . . . . . . . 153 HIS CB . 53447 1 54 . 1 . 1 14 14 HIS N N 15 120.934 0.06 . . . . . . . 153 HIS N . 53447 1 55 . 1 . 1 15 15 ARG H H 1 8.552 0.00 . . . . . . . 154 ARG H . 53447 1 56 . 1 . 1 15 15 ARG CA C 13 56.020 0.07 . . . . . . . 154 ARG CA . 53447 1 57 . 1 . 1 15 15 ARG CB C 13 30.931 0.02 . . . . . . . 154 ARG CB . 53447 1 58 . 1 . 1 15 15 ARG CG C 13 27.188 0.00 . . . . . . . 154 ARG CG . 53447 1 59 . 1 . 1 15 15 ARG CD C 13 43.471 0.00 . . . . . . . 154 ARG CD . 53447 1 60 . 1 . 1 15 15 ARG N N 15 123.565 0.00 . . . . . . . 154 ARG N . 53447 1 61 . 1 . 1 16 16 ARG H H 1 8.527 0.00 . . . . . . . 155 ARG H . 53447 1 62 . 1 . 1 16 16 ARG CA C 13 56.100 0.08 . . . . . . . 155 ARG CA . 53447 1 63 . 1 . 1 16 16 ARG CB C 13 30.921 0.02 . . . . . . . 155 ARG CB . 53447 1 64 . 1 . 1 16 16 ARG CG C 13 27.275 0.00 . . . . . . . 155 ARG CG . 53447 1 65 . 1 . 1 16 16 ARG CD C 13 43.407 0.00 . . . . . . . 155 ARG CD . 53447 1 66 . 1 . 1 16 16 ARG N N 15 123.335 0.05 . . . . . . . 155 ARG N . 53447 1 67 . 1 . 1 17 17 ARG H H 1 8.514 0.00 . . . . . . . 156 ARG H . 53447 1 68 . 1 . 1 17 17 ARG CA C 13 54.118 0.00 . . . . . . . 156 ARG CA . 53447 1 69 . 1 . 1 17 17 ARG CB C 13 30.393 0.00 . . . . . . . 156 ARG CB . 53447 1 70 . 1 . 1 17 17 ARG N N 15 124.398 0.03 . . . . . . . 156 ARG N . 53447 1 71 . 1 . 1 18 18 PRO CA C 13 63.089 0.02 . . . . . . . 157 PRO CA . 53447 1 72 . 1 . 1 18 18 PRO CB C 13 32.184 0.03 . . . . . . . 157 PRO CB . 53447 1 73 . 1 . 1 18 18 PRO CG C 13 27.507 0.00 . . . . . . . 157 PRO CG . 53447 1 74 . 1 . 1 18 18 PRO CD C 13 50.763 0.00 . . . . . . . 157 PRO CD . 53447 1 75 . 1 . 1 19 19 SER H H 1 8.471 0.00 . . . . . . . 158 SER H . 53447 1 76 . 1 . 1 19 19 SER CA C 13 58.201 0.13 . . . . . . . 158 SER CA . 53447 1 77 . 1 . 1 19 19 SER CB C 13 64.063 0.06 . . . . . . . 158 SER CB . 53447 1 78 . 1 . 1 19 19 SER N N 15 116.840 0.02 . . . . . . . 158 SER N . 53447 1 79 . 1 . 1 20 20 LYS H H 1 8.457 0.00 . . . . . . . 159 LYS H . 53447 1 80 . 1 . 1 20 20 LYS CA C 13 56.388 0.11 . . . . . . . 159 LYS CA . 53447 1 81 . 1 . 1 20 20 LYS CB C 13 33.120 0.02 . . . . . . . 159 LYS CB . 53447 1 82 . 1 . 1 20 20 LYS CG C 13 24.902 0.00 . . . . . . . 159 LYS CG . 53447 1 83 . 1 . 1 20 20 LYS CD C 13 29.092 0.00 . . . . . . . 159 LYS CD . 53447 1 84 . 1 . 1 20 20 LYS CE C 13 42.226 0.00 . . . . . . . 159 LYS CE . 53447 1 85 . 1 . 1 20 20 LYS N N 15 123.812 0.02 . . . . . . . 159 LYS N . 53447 1 86 . 1 . 1 21 21 LYS H H 1 8.315 0.01 . . . . . . . 160 LYS H . 53447 1 87 . 1 . 1 21 21 LYS CA C 13 56.453 0.00 . . . . . . . 160 LYS CA . 53447 1 88 . 1 . 1 21 21 LYS CB C 13 33.122 0.02 . . . . . . . 160 LYS CB . 53447 1 89 . 1 . 1 21 21 LYS CG C 13 24.935 0.00 . . . . . . . 160 LYS CG . 53447 1 90 . 1 . 1 21 21 LYS CE C 13 42.254 0.00 . . . . . . . 160 LYS CE . 53447 1 91 . 1 . 1 21 21 LYS N N 15 122.630 0.18 . . . . . . . 160 LYS N . 53447 1 92 . 1 . 1 22 22 LYS H H 1 8.285 0.00 . . . . . . . 161 LYS H . 53447 1 93 . 1 . 1 22 22 LYS CA C 13 56.167 0.00 . . . . . . . 161 LYS CA . 53447 1 94 . 1 . 1 22 22 LYS CB C 13 33.162 0.00 . . . . . . . 161 LYS CB . 53447 1 95 . 1 . 1 22 22 LYS N N 15 123.307 0.01 . . . . . . . 161 LYS N . 53447 1 96 . 1 . 1 23 23 ARG H H 1 8.338 0.00 . . . . . . . 162 ARG H . 53447 1 97 . 1 . 1 23 23 ARG CB C 13 30.829 0.00 . . . . . . . 162 ARG CB . 53447 1 98 . 1 . 1 23 23 ARG N N 15 122.598 0.03 . . . . . . . 162 ARG N . 53447 1 99 . 1 . 1 24 24 HIS CA C 13 55.666 0.00 . . . . . . . 163 HIS CA . 53447 1 100 . 1 . 1 24 24 HIS CB C 13 30.173 0.04 . . . . . . . 163 HIS CB . 53447 1 101 . 1 . 1 25 25 TRP H H 1 8.054 0.00 . . . . . . . 164 TRP H . 53447 1 102 . 1 . 1 25 25 TRP CA C 13 57.165 0.01 . . . . . . . 164 TRP CA . 53447 1 103 . 1 . 1 25 25 TRP CB C 13 29.924 0.04 . . . . . . . 164 TRP CB . 53447 1 104 . 1 . 1 25 25 TRP N N 15 122.865 0.01 . . . . . . . 164 TRP N . 53447 1 105 . 1 . 1 26 26 LYS H H 1 7.749 0.00 . . . . . . . 165 LYS H . 53447 1 106 . 1 . 1 26 26 LYS CA C 13 57.777 0.00 . . . . . . . 165 LYS CA . 53447 1 107 . 1 . 1 26 26 LYS CB C 13 33.878 0.00 . . . . . . . 165 LYS CB . 53447 1 108 . 1 . 1 26 26 LYS N N 15 127.107 0.00 . . . . . . . 165 LYS N . 53447 1 stop_ save_