################################### # 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 53612 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'shift list' _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 1H' . . . 53612 1 2 '1D 13C' . . . 53612 1 3 '1D 19F' . . . 53612 1 4 '2D 1H-15N HSQC' . . . 53612 1 5 '2D 1H-1H TOCSY' . . . 53612 1 6 '2D 1H-13C HSQC' . . . 53612 1 7 '2D 1H-1H COSY' . . . 53612 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 1 $software_1 . . 53612 1 2 $software_2 . . 53612 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 ACE H1 H 1 2.055 0.000 . 1 . . . . . 0 ACE HA . 53612 1 2 . 1 . 1 1 1 ACE H2 H 1 2.055 0.000 . 1 . . . . . 0 ACE HA . 53612 1 3 . 1 . 1 1 1 ACE H3 H 1 2.055 0.000 . 1 . . . . . 0 ACE HA . 53612 1 4 . 1 . 1 1 1 ACE C C 13 177.745 0.005 . 1 . . . . . 0 ACE C . 53612 1 5 . 1 . 1 1 1 ACE CH3 C 13 24.546 0.000 . 1 . . . . . 0 ACE CA . 53612 1 6 . 1 . 1 2 2 GLY H H 1 8.270 0.001 . 5 . . . . . 1 GLY H . 53612 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.891 0.002 . 5 . . . . . 1 GLY HA2 . 53612 1 8 . 1 . 1 2 2 GLY C C 13 175.118 0.000 . 1 . . . . . 1 GLY C . 53612 1 9 . 1 . 1 2 2 GLY CA C 13 45.429 0.000 . 5 . . . . . 1 GLY CA . 53612 1 10 . 1 . 1 2 2 GLY N N 15 108.442 0.000 . 5 . . . . . 1 GLY N . 53612 1 11 . 1 . 1 3 3 GLY H H 1 8.271 0.001 . 5 . . . . . 2 GLY H . 53612 1 12 . 1 . 1 3 3 GLY HA2 H 1 3.856 0.008 . 5 . . . . . 2 GLY HA2 . 53612 1 13 . 1 . 1 3 3 GLY C C 13 173.972 0.000 . 1 . . . . . 2 GLY C . 53612 1 14 . 1 . 1 3 3 GLY CA C 13 45.158 0.000 . 5 . . . . . 2 GLY CA . 53612 1 15 . 1 . 1 3 3 GLY N N 15 114.259 0.000 . 5 . . . . . 2 GLY N . 53612 1 16 . 1 . 1 4 4 X H H 1 8.269 0.001 . 1 . . . . . 3 X H . 53612 1 17 . 1 . 1 4 4 X HA H 1 4.644 0.003 . 1 . . . . . 3 X HA . 53612 1 18 . 1 . 1 4 4 X HB2 H 1 3.456 0.005 . 2 . . . . . 3 X HB2 . 53612 1 19 . 1 . 1 4 4 X HB3 H 1 3.348 0.004 . 2 . . . . . 3 X HB3 . 53612 1 20 . 1 . 1 4 4 X HE1 H 1 11.296 0.000 . 1 . . . . . 3 X HE1 . 53612 1 21 . 1 . 1 4 4 X HE3 H 1 7.715 0.002 . 1 . . . . . 3 X HE3 . 53612 1 22 . 1 . 1 4 4 X HZ2 H 1 7.538 0.002 . 1 . . . . . 3 X HZ2 . 53612 1 23 . 1 . 1 4 4 X HZ3 H 1 7.250 0.003 . 1 . . . . . 3 X HZ3 . 53612 1 24 . 1 . 1 4 4 X HH2 H 1 7.389 0.002 . 1 . . . . . 3 X HH2 . 53612 1 25 . 1 . 1 4 4 X C C 13 175.496 0.006 . 1 . . . . . 3 X C . 53612 1 26 . 1 . 1 4 4 X C2M C 13 124.700 0.000 . 1 . . . . . 3 X C2M . 53612 1 27 . 1 . 1 4 4 X CA C 13 57.473 0.000 . 1 . . . . . 3 X CA . 53612 1 28 . 1 . 1 4 4 X CB C 13 28.364 0.000 . 1 . . . . . 3 X CB . 53612 1 29 . 1 . 1 4 4 X CG C 13 113.800 0.000 . 1 . . . . . 3 X CG . 53612 1 30 . 1 . 1 4 4 X CD1 C 13 125.800 0.000 . 1 . . . . . 3 X CD1 . 53612 1 31 . 1 . 1 4 4 X CD2 C 13 129.500 0.000 . 1 . . . . . 3 X CD2 . 53612 1 32 . 1 . 1 4 4 X CE2 C 13 134.800 0.000 . 1 . . . . . 3 X CE2 . 53612 1 33 . 1 . 1 4 4 X CE3 C 13 122.447 0.000 . 1 . . . . . 3 X CE3 . 53612 1 34 . 1 . 1 4 4 X CZ2 C 13 115.222 0.000 . 1 . . . . . 3 X CZ2 . 53612 1 35 . 1 . 1 4 4 X CZ3 C 13 123.425 0.000 . 1 . . . . . 3 X CZ3 . 53612 1 36 . 1 . 1 4 4 X CH2 C 13 127.585 0.000 . 1 . . . . . 3 X CH2 . 53612 1 37 . 1 . 1 4 4 X N N 15 120.673 0.000 . 1 . . . . . 3 X N . 53612 1 38 . 1 . 1 4 4 X NE1 N 15 127.678 0.000 . 1 . . . . . 3 X NE1 . 53612 1 39 . 1 . 1 4 4 X F2M F 19 -57.700 0.000 . 1 . . . . . 3 X F2M . 53612 1 40 . 1 . 1 5 5 ALA H H 1 8.118 0.000 . 1 . . . . . 4 ALA H . 53612 1 41 . 1 . 1 5 5 ALA HA H 1 4.215 0.003 . 1 . . . . . 4 ALA HA . 53612 1 42 . 1 . 1 5 5 ALA HB1 H 1 1.285 0.003 . 1 . . . . . 4 ALA HB . 53612 1 43 . 1 . 1 5 5 ALA HB2 H 1 1.285 0.003 . 1 . . . . . 4 ALA HB . 53612 1 44 . 1 . 1 5 5 ALA HB3 H 1 1.285 0.003 . 1 . . . . . 4 ALA HB . 53612 1 45 . 1 . 1 5 5 ALA C C 13 177.650 0.002 . 1 . . . . . 4 ALA C . 53612 1 46 . 1 . 1 5 5 ALA CA C 13 52.491 0.000 . 1 . . . . . 4 ALA CA . 53612 1 47 . 1 . 1 5 5 ALA CB C 13 19.248 0.000 . 1 . . . . . 4 ALA CB . 53612 1 48 . 1 . 1 5 5 ALA N N 15 126.146 0.000 . 1 . . . . . 4 ALA N . 53612 1 49 . 1 . 1 6 6 GLY H H 1 7.808 0.001 . 5 . . . . . 5 GLY H . 53612 1 50 . 1 . 1 6 6 GLY HA2 H 1 3.801 0.007 . 5 . . . . . 5 GLY HA2 . 53612 1 51 . 1 . 1 6 6 GLY C C 13 174.557 0.008 . 1 . . . . . 5 GLY C . 53612 1 52 . 1 . 1 6 6 GLY CA C 13 45.368 0.000 . 5 . . . . . 5 GLY CA . 53612 1 53 . 1 . 1 6 6 GLY N N 15 107.711 0.000 . 5 . . . . . 5 GLY N . 53612 1 54 . 1 . 1 7 7 GLY H H 1 8.169 0.002 . 5 . . . . . 6 GLY H . 53612 1 55 . 1 . 1 7 7 GLY HA2 H 1 3.911 0.003 . 5 . . . . . 6 GLY HA2 . 53612 1 56 . 1 . 1 7 7 GLY CA C 13 44.888 0.000 . 5 . . . . . 6 GLY CA . 53612 1 57 . 1 . 1 7 7 GLY N N 15 109.486 0.000 . 5 . . . . . 6 GLY N . 53612 1 58 . 1 . 1 8 8 NH2 HN1 H 1 7.498 0.000 . 2 . . . . . 7 NH2 H1 . 53612 1 59 . 1 . 1 8 8 NH2 HN2 H 1 7.079 0.001 . 2 . . . . . 7 NH2 H2 . 53612 1 60 . 1 . 1 8 8 NH2 N N 15 107.221 0.002 . 1 . . . . . 7 NH2 N . 53612 1 stop_ save_