################################### # 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 19555 _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-15N HSQC' 1 $sample_1 . 19555 1 2 '2D 1H-13C HSQC' 1 $sample_1 . 19555 1 3 '2D 1H-1H TOCSY' 1 $sample_1 . 19555 1 4 '2D 1H-1H NOESY' 1 $sample_1 . 19555 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 ALA HA H 1 4.0143 0.0000 . 1 . . . A 1 ALA HA . 19555 1 2 . 1 1 1 1 ALA HB1 H 1 1.4735 0.0000 . 1 . . . A 1 ALA HB1 . 19555 1 3 . 1 1 1 1 ALA HB2 H 1 1.4735 0.0000 . 1 . . . A 1 ALA HB2 . 19555 1 4 . 1 1 1 1 ALA HB3 H 1 1.4735 0.0000 . 1 . . . A 1 ALA HB3 . 19555 1 5 . 1 1 1 1 ALA H H 1 8.0816 0.0000 . 1 . . . A 1 ALA H1 . 19555 1 6 . 1 1 1 1 ALA CA C 13 51.7346 0.0000 . 1 . . . A 1 ALA CA . 19555 1 7 . 1 1 1 1 ALA CB C 13 19.4401 0.0000 . 1 . . . A 1 ALA CB . 19555 1 8 . 1 1 2 2 PHE H H 1 8.6495 0.0000 . 1 . . . A 2 PHE H . 19555 1 9 . 1 1 2 2 PHE HA H 1 4.6139 0.0000 . 1 . . . A 2 PHE HA . 19555 1 10 . 1 1 2 2 PHE HB2 H 1 3.0407 0.0000 . 2 . . . A 2 PHE HB2 . 19555 1 11 . 1 1 2 2 PHE HD2 H 1 7.4527 0.0000 . 3 . . . A 2 PHE HD2 . 19555 1 12 . 1 1 2 2 PHE CA C 13 57.9478 0.0000 . 1 . . . A 2 PHE CA . 19555 1 13 . 1 1 2 2 PHE CB C 13 39.7861 0.0000 . 1 . . . A 2 PHE CB . 19555 1 14 . 1 1 2 2 PHE N N 15 120.5882 0.0000 . 1 . . . A 2 PHE N . 19555 1 15 . 1 1 3 3 ARG H H 1 8.2116 0.0000 . 1 . . . A 3 ARG H . 19555 1 16 . 1 1 3 3 ARG HA H 1 4.5711 0.0000 . 1 . . . A 3 ARG HA . 19555 1 17 . 1 1 3 3 ARG HB2 H 1 1.7378 0.0000 . 2 . . . A 3 ARG HB2 . 19555 1 18 . 1 1 3 3 ARG HG2 H 1 1.5736 0.0000 . 2 . . . A 3 ARG HG2 . 19555 1 19 . 1 1 3 3 ARG HG3 H 1 1.6302 0.0000 . 2 . . . A 3 ARG HG3 . 19555 1 20 . 1 1 3 3 ARG HD2 H 1 3.1564 0.0000 . 2 . . . A 3 ARG HD2 . 19555 1 21 . 1 1 3 3 ARG HH11 H 1 7.1449 0.0000 . 9 . . . A 3 ARG HH11 . 19555 1 22 . 1 1 3 3 ARG CA C 13 53.5223 0.0000 . 1 . . . A 3 ARG CA . 19555 1 23 . 1 1 3 3 ARG CB C 13 30.6879 0.0000 . 1 . . . A 3 ARG CB . 19555 1 24 . 1 1 3 3 ARG CG C 13 26.6688 0.0000 . 1 . . . A 3 ARG CG . 19555 1 25 . 1 1 3 3 ARG CD C 13 43.3806 0.0000 . 1 . . . A 3 ARG CD . 19555 1 26 . 1 1 3 3 ARG N N 15 124.6625 0.0000 . 1 . . . A 3 ARG N . 19555 1 27 . 1 1 3 3 ARG NH1 N 15 124.7890 0.0000 . 2 . . . A 3 ARG NH1 . 19555 1 28 . 1 1 4 4 HYP HA H 1 4.5891 0.0000 . 1 . . . A 4 HZP HA . 19555 1 29 . 1 1 4 4 HYP HB H 1 2.3572 0.0000 . 2 . . . A 4 HZP HB . 19555 1 30 . 1 1 4 4 HYP HDA H 1 3.7563 0.0000 . 2 . . . A 4 HZP HDA . 19555 1 31 . 1 1 4 4 HYP HOD1 H 1 2.0158 0.0000 . 2 . . . A 4 HZP HOD1 . 19555 1 32 . 1 1 5 5 THR H H 1 8.3942 0.0000 . 1 . . . A 5 THR H . 19555 1 33 . 1 1 5 5 THR HA H 1 4.2333 0.0000 . 1 . . . A 5 THR HA . 19555 1 34 . 1 1 5 5 THR HB H 1 4.1331 0.0000 . 1 . . . A 5 THR HB . 19555 1 35 . 1 1 5 5 THR HG21 H 1 1.2099 0.0000 . 1 . . . A 5 THR HG21 . 19555 1 36 . 1 1 5 5 THR HG22 H 1 1.2099 0.0000 . 1 . . . A 5 THR HG22 . 19555 1 37 . 1 1 5 5 THR HG23 H 1 1.2099 0.0000 . 1 . . . A 5 THR HG23 . 19555 1 38 . 1 1 5 5 THR CA C 13 61.9267 0.0000 . 1 . . . A 5 THR CA . 19555 1 39 . 1 1 5 5 THR CB C 13 70.0587 0.0000 . 1 . . . A 5 THR CB . 19555 1 40 . 1 1 5 5 THR CG2 C 13 21.7368 0.0000 . 1 . . . A 5 THR CG2 . 19555 1 41 . 1 1 5 5 THR N N 15 116.5400 0.0000 . 1 . . . A 5 THR N . 19555 1 42 . 1 1 6 6 ALA H H 1 8.3560 0.0000 . 1 . . . A 6 ALA H . 19555 1 43 . 1 1 6 6 ALA HA H 1 4.6030 0.0000 . 1 . . . A 6 ALA HA . 19555 1 44 . 1 1 6 6 ALA HB1 H 1 1.3234 0.0000 . 1 . . . A 6 ALA HB1 . 19555 1 45 . 1 1 6 6 ALA HB2 H 1 1.3234 0.0000 . 1 . . . A 6 ALA HB2 . 19555 1 46 . 1 1 6 6 ALA HB3 H 1 1.3234 0.0000 . 1 . . . A 6 ALA HB3 . 19555 1 47 . 1 1 6 6 ALA CA C 13 50.4652 0.0000 . 1 . . . A 6 ALA CA . 19555 1 48 . 1 1 6 6 ALA CB C 13 18.2319 0.0000 . 1 . . . A 6 ALA CB . 19555 1 49 . 1 1 6 6 ALA N N 15 108.1996 0.0000 . 1 . . . A 6 ALA N . 19555 1 50 . 1 1 7 7 PRO HA H 1 4.4012 0.0000 . 1 . . . A 7 PRO HA . 19555 1 51 . 1 1 7 7 PRO HB2 H 1 2.2830 0.0000 . 2 . . . A 7 PRO HB2 . 19555 1 52 . 1 1 7 7 PRO HG2 H 1 1.9020 0.0000 . 2 . . . A 7 PRO HG2 . 19555 1 53 . 1 1 7 7 PRO HG3 H 1 2.0270 0.0000 . 2 . . . A 7 PRO HG3 . 19555 1 54 . 1 1 7 7 PRO HD2 H 1 3.6538 0.0000 . 2 . . . A 7 PRO HD2 . 19555 1 55 . 1 1 7 7 PRO HD3 H 1 3.7973 0.0000 . 2 . . . A 7 PRO HD3 . 19555 1 56 . 1 1 8 8 GLY H H 1 8.5276 0.0000 . 1 . . . A 8 GLY H . 19555 1 57 . 1 1 8 8 GLY HA2 H 1 3.9557 0.0000 . 2 . . . A 8 GLY HA2 . 19555 1 58 . 1 1 8 8 GLY CA C 13 45.1427 0.0000 . 1 . . . A 8 GLY CA . 19555 1 59 . 1 1 8 8 GLY N N 15 109.8161 0.0000 . 1 . . . A 8 GLY N . 19555 1 60 . 1 1 9 9 HIS H H 1 8.3296 0.0000 . 1 . . . A 9 HIS H . 19555 1 61 . 1 1 9 9 HIS HA H 1 4.7390 0.0000 . 1 . . . A 9 HIS HA . 19555 1 62 . 1 1 9 9 HIS HB2 H 1 3.1380 0.0000 . 2 . . . A 9 HIS HB2 . 19555 1 63 . 1 1 9 9 HIS HB3 H 1 3.2520 0.0000 . 2 . . . A 9 HIS HB3 . 19555 1 64 . 1 1 9 9 HIS CB C 13 29.3780 0.0000 . 1 . . . A 9 HIS CB . 19555 1 65 . 1 1 9 9 HIS N N 15 117.8957 0.0000 . 1 . . . A 9 HIS N . 19555 1 66 . 1 1 10 10 SER H H 1 8.5016 0.0000 . 1 . . . A 10 SER H . 19555 1 67 . 1 1 10 10 SER HA H 1 4.7469 0.0000 . 1 . . . A 10 SER HA . 19555 1 68 . 1 1 10 10 SER HB2 H 1 3.8376 0.0000 . 2 . . . A 10 SER HB2 . 19555 1 69 . 1 1 10 10 SER HB3 H 1 3.7995 0.0000 . 2 . . . A 10 SER HB3 . 19555 1 70 . 1 1 10 10 SER CB C 13 63.2014 0.0000 . 1 . . . A 10 SER CB . 19555 1 71 . 1 1 10 10 SER N N 15 112.5987 0.0000 . 1 . . . A 10 SER N . 19555 1 72 . 1 1 11 11 HYP CA C 13 72.5054 0.0000 . 1 . . . A 11 HZP CA . 19555 1 73 . 1 1 11 11 HYP CB C 13 39.8307 0.0000 . 1 . . . A 11 HZP CB . 19555 1 74 . 1 1 11 11 HYP CD C 13 58.3690 0.0000 . 1 . . . A 11 HZP CD . 19555 1 75 . 1 1 11 11 HYP CG C 13 27.4035 0.0000 . 1 . . . A 11 HZP CG . 19555 1 76 . 1 1 11 11 HYP HA H 1 4.6103 0.0000 . 1 . . . A 11 HZP HA . 19555 1 77 . 1 1 11 11 HYP HB H 1 2.3508 0.0000 . 2 . . . A 11 HZP HB . 19555 1 78 . 1 1 11 11 HYP HBA H 1 2.3424 0.0000 . 2 . . . A 11 HZP HBA . 19555 1 79 . 1 1 11 11 HYP HD H 1 3.8612 0.0000 . 2 . . . A 11 HZP HD . 19555 1 80 . 1 1 11 11 HYP HDA H 1 3.8667 0.0000 . 2 . . . A 11 HZP HDA . 19555 1 81 . 1 1 11 11 HYP HG H 1 2.0753 0.0000 . 2 . . . A 11 HZP HG . 19555 1 82 . 1 1 12 12 GLY H H 1 8.4532 0.0000 . 1 . . . A 12 GLY H . 19555 1 83 . 1 1 12 12 GLY HA2 H 1 3.8969 0.0000 . 2 . . . A 12 GLY HA2 . 19555 1 84 . 1 1 12 12 GLY CA C 13 45.1212 0.0000 . 1 . . . A 12 GLY CA . 19555 1 85 . 1 1 12 12 GLY N N 15 109.0751 0.0000 . 1 . . . A 12 GLY N . 19555 1 86 . 1 1 13 13 VAL H H 1 8.0087 0.0000 . 1 . . . A 13 VAL H . 19555 1 87 . 1 1 13 13 VAL HA H 1 4.1286 0.0000 . 1 . . . A 13 VAL HA . 19555 1 88 . 1 1 13 13 VAL HB H 1 2.0740 0.0000 . 1 . . . A 13 VAL HB . 19555 1 89 . 1 1 13 13 VAL HG11 H 1 0.8933 0.0000 . 2 . . . A 13 VAL HG11 . 19555 1 90 . 1 1 13 13 VAL HG12 H 1 0.8933 0.0000 . 2 . . . A 13 VAL HG12 . 19555 1 91 . 1 1 13 13 VAL HG13 H 1 0.8933 0.0000 . 2 . . . A 13 VAL HG13 . 19555 1 92 . 1 1 13 13 VAL CA C 13 62.4118 0.0000 . 1 . . . A 13 VAL CA . 19555 1 93 . 1 1 13 13 VAL CB C 13 32.6848 0.0000 . 1 . . . A 13 VAL CB . 19555 1 94 . 1 1 13 13 VAL CG1 C 13 20.7055 0.0000 . 2 . . . A 13 VAL CG1 . 19555 1 95 . 1 1 13 13 VAL N N 15 119.1792 0.0000 . 1 . . . A 13 VAL N . 19555 1 96 . 1 1 14 14 GLY H H 1 8.5040 0.0000 . 1 . . . A 14 GLY H . 19555 1 97 . 1 1 14 14 GLY N N 15 119.0640 0.0000 . 1 . . . A 14 GLY N . 19555 1 98 . 1 1 15 15 HIS H H 1 7.9625 0.0000 . 1 . . . A 15 HIS H . 19555 1 99 . 1 1 15 15 HIS HA H 1 4.5180 0.0000 . 1 . . . A 15 HIS HA . 19555 1 100 . 1 1 15 15 HIS HB2 H 1 3.1284 0.0000 . 2 . . . A 15 HIS HB2 . 19555 1 101 . 1 1 15 15 HIS HB3 H 1 3.2630 0.0000 . 2 . . . A 15 HIS HB3 . 19555 1 102 . 1 1 15 15 HIS CA C 13 56.2250 0.0000 . 1 . . . A 15 HIS CA . 19555 1 103 . 1 1 15 15 HIS CB C 13 29.6390 0.0000 . 1 . . . A 15 HIS CB . 19555 1 104 . 1 1 15 15 HIS N N 15 121.7596 0.0000 . 1 . . . A 15 HIS N . 19555 1 stop_ save_