################################### # 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 26914 _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 1H-13C HSQC' . . . 26914 1 2 '2D 1H-1H NOESY' . . . 26914 1 3 '2D 1H-13C HSQC-TOCSY' . . . 26914 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 2 $CCPN_Analysis . . 26914 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 SER CB C 13 64.180 0.006 . 1 . . . . 261 Ser CB . 26914 1 2 . 1 1 2 2 ASN HA H 1 4.742 0.001 . 1 . . . . 262 Asn HA . 26914 1 3 . 1 1 2 2 ASN HB2 H 1 2.779 0.009 . 2 . . . . 262 Asn HB2 . 26914 1 4 . 1 1 2 2 ASN HB3 H 1 2.704 0.006 . 2 . . . . 262 Asn HB3 . 26914 1 5 . 1 1 2 2 ASN CA C 13 53.016 0.013 . 1 . . . . 262 Asn CA . 26914 1 6 . 1 1 2 2 ASN CB C 13 38.763 0.025 . 1 . . . . 262 Asn CB . 26914 1 7 . 1 1 3 3 ILE HA H 1 4.077 0.002 . 1 . . . . 263 Ile HA . 26914 1 8 . 1 1 3 3 ILE HB H 1 1.800 0.001 . 1 . . . . 263 Ile HB . 26914 1 9 . 1 1 3 3 ILE HG12 H 1 1.132 0.003 . 2 . . . . 263 Ile HG12 . 26914 1 10 . 1 1 3 3 ILE HG13 H 1 1.392 0.003 . 2 . . . . 263 Ile HG13 . 26914 1 11 . 1 1 3 3 ILE HG21 H 1 0.819 0.021 . 1 . . . . 263 Ile HG21 . 26914 1 12 . 1 1 3 3 ILE HG22 H 1 0.819 0.021 . 1 . . . . 263 Ile HG22 . 26914 1 13 . 1 1 3 3 ILE HG23 H 1 0.819 0.021 . 1 . . . . 263 Ile HG23 . 26914 1 14 . 1 1 3 3 ILE HD11 H 1 0.805 0.018 . 1 . . . . 263 Ile HD11 . 26914 1 15 . 1 1 3 3 ILE HD12 H 1 0.805 0.018 . 1 . . . . 263 Ile HD12 . 26914 1 16 . 1 1 3 3 ILE HD13 H 1 0.805 0.018 . 1 . . . . 263 Ile HD13 . 26914 1 17 . 1 1 3 3 ILE CA C 13 61.293 0.046 . 1 . . . . 263 Ile CA . 26914 1 18 . 1 1 3 3 ILE CB C 13 38.517 0.011 . 1 . . . . 263 Ile CB . 26914 1 19 . 1 1 3 3 ILE CG1 C 13 27.219 0.055 . 1 . . . . 263 Ile CG1 . 26914 1 20 . 1 1 3 3 ILE CG2 C 13 17.445 0.010 . 1 . . . . 263 Ile CG2 . 26914 1 21 . 1 1 3 3 ILE CD1 C 13 12.779 0.018 . 1 . . . . 263 Ile CD1 . 26914 1 22 . 1 1 4 4 LYS HA H 1 4.274 0.002 . 1 . . . . 264 Lys HA . 26914 1 23 . 1 1 4 4 LYS CA C 13 55.997 0.016 . 1 . . . . 264 Lys CA . 26914 1 24 . 1 1 5 5 SER HA H 1 4.361 0.025 . 1 . . . . 265 Ser HA . 26914 1 25 . 1 1 5 5 SER CA C 13 58.101 0.011 . 1 . . . . 265 Ser CA . 26914 1 26 . 1 1 5 5 SER CB C 13 63.596 0.049 . 1 . . . . 265 Ser CB . 26914 1 27 . 1 1 6 6 LEU HA H 1 4.283 0.002 . 1 . . . . 266 Leu HA . 26914 1 28 . 1 1 6 6 LEU HB2 H 1 1.459 0.005 . 2 . . . . 266 Leu HB2 . 26914 1 29 . 1 1 6 6 LEU HB3 H 1 1.554 0.002 . 2 . . . . 266 Leu HB3 . 26914 1 30 . 1 1 6 6 LEU HD11 H 1 0.801 0.002 . 2 . . . . 266 Leu HD11 . 26914 1 31 . 1 1 6 6 LEU HD12 H 1 0.801 0.002 . 2 . . . . 266 Leu HD12 . 26914 1 32 . 1 1 6 6 LEU HD13 H 1 0.801 0.002 . 2 . . . . 266 Leu HD13 . 26914 1 33 . 1 1 6 6 LEU HD21 H 1 0.866 0.002 . 2 . . . . 266 Leu HD21 . 26914 1 34 . 1 1 6 6 LEU HD22 H 1 0.866 0.002 . 2 . . . . 266 Leu HD22 . 26914 1 35 . 1 1 6 6 LEU HD23 H 1 0.866 0.002 . 2 . . . . 266 Leu HD23 . 26914 1 36 . 1 1 6 6 LEU CA C 13 55.069 0.020 . 1 . . . . 266 Leu CA . 26914 1 37 . 1 1 6 6 LEU CB C 13 42.303 0.023 . 1 . . . . 266 Leu CB . 26914 1 38 . 1 1 6 6 LEU CD1 C 13 23.291 0.010 . 2 . . . . 266 Leu CD1 . 26914 1 39 . 1 1 6 6 LEU CD2 C 13 24.951 0.014 . 2 . . . . 266 Leu CD2 . 26914 1 40 . 1 1 7 7 SER HA H 1 4.321 0.001 . 1 . . . . 267 Ser HA . 26914 1 41 . 1 1 7 7 SER HB2 H 1 3.644 0.004 . 1 . . . . 267 Ser HB2 . 26914 1 42 . 1 1 7 7 SER CA C 13 57.885 0.015 . 1 . . . . 267 Ser CA . 26914 1 43 . 1 1 7 7 SER CB C 13 63.752 0.013 . 1 . . . . 267 Ser CB . 26914 1 44 . 1 1 8 8 PHE HA H 1 4.827 0.001 . 1 . . . . 268 Phe HA . 26914 1 45 . 1 1 8 8 PHE HB2 H 1 3.115 0.008 . 2 . . . . 268 Phe HB2 . 26914 1 46 . 1 1 8 8 PHE HB3 H 1 2.846 0.010 . 2 . . . . 268 Phe HB3 . 26914 1 47 . 1 1 8 8 PHE CA C 13 55.574 0.005 . 1 . . . . 268 Phe CA . 26914 1 48 . 1 1 8 8 PHE CB C 13 39.035 0.032 . 1 . . . . 268 Phe CB . 26914 1 49 . 1 1 9 9 PRO HA H 1 4.352 0.002 . 1 . . . . 269 Pro HA . 26914 1 50 . 1 1 9 9 PRO HB2 H 1 2.204 0.002 . 2 . . . . 269 Pro HB2 . 26914 1 51 . 1 1 9 9 PRO HB3 H 1 1.809 0.004 . 2 . . . . 269 Pro HB3 . 26914 1 52 . 1 1 9 9 PRO HG2 H 1 1.925 0.001 . 1 . . . . 269 Pro HG2 . 26914 1 53 . 1 1 9 9 PRO HD2 H 1 3.682 0.003 . 2 . . . . 269 Pro HD2 . 26914 1 54 . 1 1 9 9 PRO HD3 H 1 3.514 0.002 . 2 . . . . 269 Pro HD3 . 26914 1 55 . 1 1 9 9 PRO CA C 13 63.139 0.017 . 1 . . . . 269 Pro CA . 26914 1 56 . 1 1 9 9 PRO CB C 13 32.048 0.028 . 1 . . . . 269 Pro CB . 26914 1 57 . 1 1 9 9 PRO CG C 13 27.253 0.052 . 1 . . . . 269 Pro CG . 26914 1 58 . 1 1 9 9 PRO CD C 13 50.556 0.038 . 1 . . . . 269 Pro CD . 26914 1 59 . 1 1 10 10 LYS HA H 1 4.255 0.000 . 1 . . . . 270 Lys HA . 26914 1 60 . 1 1 10 10 LYS CA C 13 56.342 0.005 . 1 . . . . 270 Lys CA . 26914 1 61 . 1 1 11 11 LEU HA H 1 4.343 0.003 . 1 . . . . 271 Leu HA . 26914 1 62 . 1 1 11 11 LEU HB2 H 1 1.591 0.005 . 2 . . . . 271 Leu HB2 . 26914 1 63 . 1 1 11 11 LEU HB3 H 1 1.546 0.010 . 2 . . . . 271 Leu HB3 . 26914 1 64 . 1 1 11 11 LEU HD11 H 1 0.861 0.001 . 2 . . . . 271 Leu HD11 . 26914 1 65 . 1 1 11 11 LEU HD12 H 1 0.861 0.001 . 2 . . . . 271 Leu HD12 . 26914 1 66 . 1 1 11 11 LEU HD13 H 1 0.861 0.001 . 2 . . . . 271 Leu HD13 . 26914 1 67 . 1 1 11 11 LEU HD21 H 1 0.806 0.002 . 2 . . . . 271 Leu HD21 . 26914 1 68 . 1 1 11 11 LEU HD22 H 1 0.806 0.002 . 2 . . . . 271 Leu HD22 . 26914 1 69 . 1 1 11 11 LEU HD23 H 1 0.806 0.002 . 2 . . . . 271 Leu HD23 . 26914 1 70 . 1 1 11 11 LEU CA C 13 54.906 0.011 . 1 . . . . 271 Leu CA . 26914 1 71 . 1 1 11 11 LEU CB C 13 42.432 0.014 . 1 . . . . 271 Leu CB . 26914 1 72 . 1 1 11 11 LEU CG C 13 26.936 0.058 . 1 . . . . 271 Leu CG . 26914 1 73 . 1 1 11 11 LEU CD1 C 13 24.929 0.028 . 2 . . . . 271 Leu CD1 . 26914 1 74 . 1 1 11 11 LEU CD2 C 13 23.313 0.004 . 2 . . . . 271 Leu CD2 . 26914 1 75 . 1 1 12 12 ASP HA H 1 4.545 0.003 . 1 . . . . 272 Asp HA . 26914 1 76 . 1 1 12 12 ASP HB2 H 1 2.554 0.007 . 2 . . . . 272 Asp HB2 . 26914 1 77 . 1 1 12 12 ASP HB3 H 1 2.644 0.003 . 2 . . . . 272 Asp HB3 . 26914 1 78 . 1 1 12 12 ASP CA C 13 54.311 0.017 . 1 . . . . 272 Asp CA . 26914 1 79 . 1 1 12 12 ASP CB C 13 41.103 0.057 . 1 . . . . 272 Asp CB . 26914 1 80 . 1 1 13 13 SER HA H 1 4.359 0.002 . 1 . . . . 273 Ser HA . 26914 1 81 . 1 1 13 13 SER HB2 H 1 3.839 0.004 . 2 . . . . 273 Ser HB2 . 26914 1 82 . 1 1 13 13 SER HB3 H 1 3.757 0.002 . 2 . . . . 273 Ser HB3 . 26914 1 83 . 1 1 13 13 SER CA C 13 58.180 0.014 . 1 . . . . 273 Ser CA . 26914 1 84 . 1 1 13 13 SER CB C 13 63.788 0.007 . 1 . . . . 273 Ser CB . 26914 1 85 . 1 1 14 14 ASP HA H 1 4.575 0.002 . 1 . . . . 274 Asp HA . 26914 1 86 . 1 1 14 14 ASP HB2 H 1 2.687 0.000 . 2 . . . . 274 Asp HB2 . 26914 1 87 . 1 1 14 14 ASP HB3 H 1 2.609 0.000 . 2 . . . . 274 Asp HB3 . 26914 1 88 . 1 1 14 14 ASP CA C 13 54.419 0.015 . 1 . . . . 274 Asp CA . 26914 1 89 . 1 1 14 14 ASP CB C 13 41.194 0.007 . 1 . . . . 274 Asp CB . 26914 1 90 . 1 1 15 15 ASP HA H 1 4.551 0.002 . 1 . . . . 275 Asp HA . 26914 1 91 . 1 1 15 15 ASP HB2 H 1 2.632 0.000 . 1 . . . . 275 Asp HB2 . 26914 1 92 . 1 1 15 15 ASP CA C 13 54.413 0.019 . 1 . . . . 275 Asp CA . 26914 1 93 . 1 1 15 15 ASP CB C 13 41.000 0.027 . 1 . . . . 275 Asp CB . 26914 1 94 . 1 1 16 16 SER HA H 1 4.277 0.003 . 1 . . . . 276 Ser HA . 26914 1 95 . 1 1 16 16 SER HB2 H 1 3.871 0.005 . 2 . . . . 276 Ser HB2 . 26914 1 96 . 1 1 16 16 SER HB3 H 1 3.830 0.002 . 2 . . . . 276 Ser HB3 . 26914 1 97 . 1 1 16 16 SER CA C 13 59.354 0.017 . 1 . . . . 276 Ser CA . 26914 1 98 . 1 1 16 16 SER CB C 13 63.437 0.027 . 1 . . . . 276 Ser CB . 26914 1 99 . 1 1 17 17 ASN HA H 1 4.639 0.001 . 1 . . . . 277 Asn HA . 26914 1 100 . 1 1 17 17 ASN HB2 H 1 2.791 0.010 . 2 . . . . 277 Asn HB2 . 26914 1 101 . 1 1 17 17 ASN HB3 H 1 2.729 0.008 . 2 . . . . 277 Asn HB3 . 26914 1 102 . 1 1 17 17 ASN CA C 13 53.509 0.016 . 1 . . . . 277 Asn CA . 26914 1 103 . 1 1 17 17 ASN CB C 13 38.635 0.007 . 1 . . . . 277 Asn CB . 26914 1 104 . 1 1 18 18 GLN HA H 1 4.236 0.004 . 1 . . . . 278 Gln HA . 26914 1 105 . 1 1 18 18 GLN HB2 H 1 2.083 0.005 . 2 . . . . 278 Gln HB2 . 26914 1 106 . 1 1 18 18 GLN HB3 H 1 1.928 0.006 . 2 . . . . 278 Gln HB3 . 26914 1 107 . 1 1 18 18 GLN HG2 H 1 2.302 0.005 . 1 . . . . 278 Gln HG2 . 26914 1 108 . 1 1 18 18 GLN CA C 13 56.003 0.016 . 1 . . . . 278 Gln CA . 26914 1 109 . 1 1 18 18 GLN CB C 13 29.150 0.030 . 1 . . . . 278 Gln CB . 26914 1 110 . 1 1 18 18 GLN CG C 13 33.700 0.011 . 1 . . . . 278 Gln CG . 26914 1 111 . 1 1 19 19 LYS HA H 1 4.320 0.003 . 1 . . . . 279 Lys HA . 26914 1 112 . 1 1 19 19 LYS CA C 13 56.371 0.005 . 1 . . . . 279 Lys CA . 26914 1 113 . 1 1 20 20 THR HA H 1 4.239 0.004 . 1 . . . . 280 Thr HA . 26914 1 114 . 1 1 20 20 THR HB H 1 4.179 0.003 . 1 . . . . 280 Thr HB . 26914 1 115 . 1 1 20 20 THR HG21 H 1 1.139 0.002 . 1 . . . . 280 Thr HG21 . 26914 1 116 . 1 1 20 20 THR HG22 H 1 1.139 0.002 . 1 . . . . 280 Thr HG22 . 26914 1 117 . 1 1 20 20 THR HG23 H 1 1.139 0.002 . 1 . . . . 280 Thr HG23 . 26914 1 118 . 1 1 20 20 THR CA C 13 61.451 0.009 . 1 . . . . 280 Thr CA . 26914 1 119 . 1 1 20 20 THR CB C 13 69.669 0.016 . 1 . . . . 280 Thr CB . 26914 1 120 . 1 1 20 20 THR CG2 C 13 21.466 0.014 . 1 . . . . 280 Thr CG2 . 26914 1 stop_ save_