################################### # 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 50646 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 50646 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 . . 50646 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 TRP H H 1 7.3782 0.005 . 1 . . . . . 1 TRP H . 50646 1 2 . 1 . 1 1 1 TRP HA H 1 4.9282 0.001 . 1 . . . . . 1 TRP HA . 50646 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.2202 0.004 . 1 . . . . . 1 TRP HB2 . 50646 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.1662 0.005 . 1 . . . . . 1 TRP HB3 . 50646 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.0852 0.001 . 1 . . . . . 1 TRP HD1 . 50646 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.3412 0.002 . 1 . . . . . 1 TRP HE1 . 50646 1 7 . 1 . 1 1 1 TRP HE3 H 1 6.9362 0.002 . 1 . . . . . 1 TRP HE3 . 50646 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.4622 0.005 . 1 . . . . . 1 TRP HZ2 . 50646 1 9 . 1 . 1 1 1 TRP HZ3 H 1 6.8642 0.003 . 1 . . . . . 1 TRP HZ3 . 50646 1 10 . 1 . 1 1 1 TRP HH2 H 1 7.0462 0.003 . 1 . . . . . 1 TRP HH2 . 50646 1 11 . 1 . 1 2 2 ARG H H 1 8.8052 0.001 . 1 . . . . . 2 ARG H . 50646 1 12 . 1 . 1 2 2 ARG HA H 1 4.1052 0.003 . 1 . . . . . 2 ARG HA . 50646 1 13 . 1 . 1 2 2 ARG HB2 H 1 1.8542 0.003 . 1 . . . . . 2 ARG HB2 . 50646 1 14 . 1 . 1 2 2 ARG HB3 H 1 1.8542 0.003 . 1 . . . . . 2 ARG HB3 . 50646 1 15 . 1 . 1 2 2 ARG HG2 H 1 1.7252 0.009 . 2 . . . . . 2 ARG HG2 . 50646 1 16 . 1 . 1 2 2 ARG HG3 H 1 1.6092 0.003 . 2 . . . . . 2 ARG HG3 . 50646 1 17 . 1 . 1 2 2 ARG HD2 H 1 3.2422 0.001 . 2 . . . . . 2 ARG HD2 . 50646 1 18 . 1 . 1 2 2 ARG HD3 H 1 3.2422 0.001 . 2 . . . . . 2 ARG HD3 . 50646 1 19 . 1 . 1 3 3 DAL H H 1 9.1782 0 . 1 . . . . . 3 ALA H . 50646 1 20 . 1 . 1 3 3 DAL HA H 1 4.4482 0.002 . 1 . . . . . 3 ALA HA . 50646 1 21 . 1 . 1 3 3 DAL HB1 H 1 1.3972 0.005 . 1 . . . . . 3 ALA MB . 50646 1 22 . 1 . 1 3 3 DAL HB2 H 1 1.3972 0.005 . 1 . . . . . 3 ALA MB . 50646 1 23 . 1 . 1 3 3 DAL HB3 H 1 1.3972 0.005 . 1 . . . . . 3 ALA MB . 50646 1 24 . 1 . 1 4 4 GLN H H 1 7.2562 0.001 . 1 . . . . . 4 GLN H . 50646 1 25 . 1 . 1 4 4 GLN HA H 1 3.6022 0.003 . 1 . . . . . 4 GLN HA . 50646 1 26 . 1 . 1 4 4 GLN HB2 H 1 1.3102 0.003 . 1 . . . . . 4 GLN HB2 . 50646 1 27 . 1 . 1 4 4 GLN HB3 H 1 0.4902 0.007 . 1 . . . . . 4 GLN HB3 . 50646 1 28 . 1 . 1 4 4 GLN HG2 H 1 1.4982 0.005 . 2 . . . . . 4 GLN HG2 . 50646 1 29 . 1 . 1 4 4 GLN HG3 H 1 1.7882 0.009 . 2 . . . . . 4 GLN HG3 . 50646 1 30 . 1 . 1 4 4 GLN HE21 H 1 7.9022 0.002 . 2 . . . . . 4 GLN HE21 . 50646 1 31 . 1 . 1 4 4 GLN HE22 H 1 7.2202 0.001 . 2 . . . . . 4 GLN HE22 . 50646 1 32 . 1 . 1 5 5 ARG H H 1 7.6412 0.003 . 1 . . . . . 5 ARG H . 50646 1 33 . 1 . 1 5 5 ARG HA H 1 4.8762 0.005 . 1 . . . . . 5 ARG HA . 50646 1 34 . 1 . 1 5 5 ARG HB2 H 1 1.5302 0.004 . 1 . . . . . 5 ARG HB2 . 50646 1 35 . 1 . 1 5 5 ARG HB3 H 1 1.5932 0.003 . 1 . . . . . 5 ARG HB3 . 50646 1 36 . 1 . 1 5 5 ARG HG2 H 1 1.3742 0.004 . 2 . . . . . 5 ARG HG2 . 50646 1 37 . 1 . 1 5 5 ARG HG3 H 1 1.4252 0.008 . 2 . . . . . 5 ARG HG3 . 50646 1 38 . 1 . 1 5 5 ARG HD2 H 1 3.1352 0.003 . 1 . . . . . 5 ARG HD2 . 50646 1 39 . 1 . 1 5 5 ARG HD3 H 1 3.1352 0.003 . 1 . . . . . 5 ARG HD3 . 50646 1 40 . 1 . 1 6 6 ARG H H 1 9.0292 0.001 . 1 . . . . . 6 ARG H . 50646 1 41 . 1 . 1 6 6 ARG HA H 1 4.6002 0.008 . 1 . . . . . 6 ARG HA . 50646 1 42 . 1 . 1 6 6 ARG HB2 H 1 2.0562 0.006 . 1 . . . . . 6 ARG HB2 . 50646 1 43 . 1 . 1 6 6 ARG HB3 H 1 2.1342 0.004 . 1 . . . . . 6 ARG HB3 . 50646 1 44 . 1 . 1 6 6 ARG HG2 H 1 1.6652 0.007 . 2 . . . . . 6 ARG HG2 . 50646 1 45 . 1 . 1 6 6 ARG HG3 H 1 1.8002 0.005 . 2 . . . . . 6 ARG HG3 . 50646 1 46 . 1 . 1 6 6 ARG HD2 H 1 3.2612 0.004 . 2 . . . . . 6 ARG HD2 . 50646 1 47 . 1 . 1 6 6 ARG HD3 H 1 3.3042 0.002 . 2 . . . . . 6 ARG HD3 . 50646 1 48 . 1 . 1 7 7 4J2 H H 1 9.5052 0.002 . 1 . . . . . 7 4J2 H . 50646 1 49 . 1 . 1 7 7 4J2 HA H 1 4.6592 0.002 . 1 . . . . . 7 4J2 HA . 50646 1 50 . 1 . 1 7 7 4J2 HB1 H 1 3.1112 0.005 . 1 . . . . . 7 4J2 HB1 . 50646 1 51 . 1 . 1 7 7 4J2 HB2 H 1 3.4172 0.011 . 1 . . . . . 7 4J2 HB2 . 50646 1 52 . 1 . 1 7 7 4J2 HD1 H 1 7.4822 0.004 . 1 . . . . . 7 4J2 HD1 . 50646 1 53 . 1 . 1 7 7 4J2 HD2 H 1 7.7282 0.002 . 1 . . . . . 7 4J2 HD2 . 50646 1 54 . 1 . 1 7 7 4J2 HE1 H 1 7.9512 0.001 . 1 . . . . . 7 4J2 HE1 . 50646 1 55 . 1 . 1 7 7 4J2 HE3 H 1 7.8812 0.002 . 1 . . . . . 7 4J2 HE3 . 50646 1 56 . 1 . 1 7 7 4J2 HE4 H 1 7.5672 0.009 . 1 . . . . . 7 4J2 HE4 . 50646 1 57 . 1 . 1 7 7 4J2 HZ2 H 1 7.9332 0.004 . 1 . . . . . 7 4J2 HZ2 . 50646 1 58 . 1 . 1 7 7 4J2 HZ23 H 1 7.5472 0.001 . 1 . . . . . 7 4J2 HZ23 . 50646 1 59 . 1 . 1 8 8 ARG H H 1 8.7882 0.005 . 1 . . . . . 8 ARG H . 50646 1 60 . 1 . 1 8 8 ARG HA H 1 3.8462 0.006 . 1 . . . . . 8 ARG HA . 50646 1 61 . 1 . 1 8 8 ARG HB2 H 1 1.0292 0.008 . 1 . . . . . 8 ARG HB2 . 50646 1 62 . 1 . 1 8 8 ARG HB3 H 1 1.5532 0.002 . 1 . . . . . 8 ARG HB3 . 50646 1 63 . 1 . 1 8 8 ARG HG2 H 1 -0.0118 0.01 . 2 . . . . . 8 ARG HG2 . 50646 1 64 . 1 . 1 8 8 ARG HG3 H 1 0.3672 0.012 . 2 . . . . . 8 ARG HG3 . 50646 1 65 . 1 . 1 8 8 ARG HD2 H 1 2.2752 0.004 . 2 . . . . . 8 ARG HD2 . 50646 1 66 . 1 . 1 8 8 ARG HD3 H 1 2.3202 0.006 . 2 . . . . . 8 ARG HD3 . 50646 1 67 . 1 . 1 9 9 PFF H H 1 8.2252 0.001 . 1 . . . . . 9 PFF H . 50646 1 68 . 1 . 1 9 9 PFF HA H 1 4.7262 0.011 . 1 . . . . . 9 PFF HA . 50646 1 69 . 1 . 1 9 9 PFF HB2 H 1 3.3672 0.004 . 1 . . . . . 9 PFF HB2 . 50646 1 70 . 1 . 1 9 9 PFF HB3 H 1 3.2382 0.004 . 1 . . . . . 9 PFF HB3 . 50646 1 71 . 1 . 1 9 9 PFF HD1 H 1 7.3492 0.003 . 1 . . . . . 9 PFF HD1 . 50646 1 72 . 1 . 1 9 9 PFF HD2 H 1 7.3492 0.003 . 1 . . . . . 9 PFF HD2 . 50646 1 73 . 1 . 1 9 9 PFF HE1 H 1 7.0232 0.003 . 1 . . . . . 9 PFF HE1 . 50646 1 74 . 1 . 1 9 9 PFF HE2 H 1 7.0232 0.003 . 1 . . . . . 9 PFF HE2 . 50646 1 75 . 1 . 1 10 10 ARG H H 1 8.2012 0.003 . 1 . . . . . 10 ARG H . 50646 1 76 . 1 . 1 10 10 ARG HA H 1 5.0112 0.006 . 1 . . . . . 10 ARG HA . 50646 1 77 . 1 . 1 10 10 ARG HB2 H 1 1.5292 0.005 . 1 . . . . . 10 ARG HB2 . 50646 1 78 . 1 . 1 10 10 ARG HB3 H 1 1.6742 0.005 . 1 . . . . . 10 ARG HB3 . 50646 1 79 . 1 . 1 10 10 ARG HG2 H 1 1.4162 0.007 . 2 . . . . . 10 ARG HG2 . 50646 1 80 . 1 . 1 10 10 ARG HG3 H 1 1.4882 0.007 . 2 . . . . . 10 ARG HG3 . 50646 1 81 . 1 . 1 10 10 ARG HD2 H 1 3.0622 0.002 . 1 . . . . . 10 ARG HD2 . 50646 1 82 . 1 . 1 10 10 ARG HD3 H 1 3.0622 0.002 . 1 . . . . . 10 ARG HD3 . 50646 1 stop_ save_