################################### # 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 50379 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SR _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 TOCSY' . . . 50379 1 2 '2D 1H-1H NOESY' . . . 50379 1 3 '2D 1H-15N HSQC' . . . 50379 1 4 '2D 1H-13C HSQC' . . . 50379 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 . . 50379 1 2 $software_2 . . 50379 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 ALA H H 1 8.499 0.01 . 1 . . . . . 1 ALA H . 50379 1 2 . 1 . 1 2 2 ALA HA H 1 4.283 0.01 . 1 . . . . . 1 ALA HA . 50379 1 3 . 1 . 1 2 2 ALA CA C 13 52.893 0.1 . 1 . . . . . 1 ALA CA . 50379 1 4 . 1 . 1 2 2 ALA CB C 13 19.22 0.1 . 1 . . . . . 1 ALA CB . 50379 1 5 . 1 . 1 2 2 ALA N N 15 130.255 0.05 . 1 . . . . . 1 ALA N . 50379 1 6 . 1 . 1 3 3 SER H H 1 8.585 0.01 . 1 . . . . . 2 SER H . 50379 1 7 . 1 . 1 3 3 SER HA H 1 4.493 0.01 . 1 . . . . . 2 SER HA . 50379 1 8 . 1 . 1 3 3 SER CA C 13 58.405 0.1 . 1 . . . . . 2 SER CA . 50379 1 9 . 1 . 1 3 3 SER CB C 13 63.758 0.1 . 1 . . . . . 2 SER CB . 50379 1 10 . 1 . 1 3 3 SER N N 15 115.248 0.05 . 1 . . . . . 2 SER N . 50379 1 11 . 1 . 1 4 4 SER H H 1 8.529 0.01 . 1 . . . . . 3 SER H . 50379 1 12 . 1 . 1 4 4 SER HA H 1 4.479 0.01 . 1 . . . . . 3 SER HA . 50379 1 13 . 1 . 1 4 4 SER CA C 13 58.597 0.1 . 1 . . . . . 3 SER CA . 50379 1 14 . 1 . 1 4 4 SER CB C 13 63.733 0.1 . 1 . . . . . 3 SER CB . 50379 1 15 . 1 . 1 4 4 SER N N 15 118.393 0.05 . 1 . . . . . 3 SER N . 50379 1 16 . 1 . 1 5 5 ARG H H 1 8.523 0.01 . 1 . . . . . 4 ARG H . 50379 1 17 . 1 . 1 5 5 ARG HA H 1 4.394 0.01 . 1 . . . . . 4 ARG HA . 50379 1 18 . 1 . 1 5 5 ARG CA C 13 56.439 0.1 . 1 . . . . . 4 ARG CA . 50379 1 19 . 1 . 1 5 5 ARG CB C 13 30.678 0.1 . 1 . . . . . 4 ARG CB . 50379 1 20 . 1 . 1 5 5 ARG N N 15 123.282 0.05 . 1 . . . . . 4 ARG N . 50379 1 21 . 1 . 1 6 6 SER H H 1 8.526 0.01 . 1 . . . . . 5 SER H . 50379 1 22 . 1 . 1 6 6 SER HA H 1 4.467 0.01 . 1 . . . . . 5 SER HA . 50379 1 23 . 1 . 1 6 6 SER CA C 13 58.711 0.1 . 1 . . . . . 5 SER CA . 50379 1 24 . 1 . 1 6 6 SER CB C 13 63.733 0.1 . 1 . . . . . 5 SER CB . 50379 1 25 . 1 . 1 6 6 SER N N 15 117.326 0.05 . 1 . . . . . 5 SER N . 50379 1 26 . 1 . 1 7 7 SER H H 1 8.575 0.01 . 1 . . . . . 6 SER H . 50379 1 27 . 1 . 1 7 7 SER HA H 1 4.516 0.01 . 1 . . . . . 6 SER HA . 50379 1 28 . 1 . 1 7 7 SER CA C 13 58.612 0.1 . 1 . . . . . 6 SER CA . 50379 1 29 . 1 . 1 7 7 SER CB C 13 63.797 0.1 . 1 . . . . . 6 SER CB . 50379 1 30 . 1 . 1 7 7 SER N N 15 118.5 0.05 . 1 . . . . . 6 SER N . 50379 1 31 . 1 . 1 8 8 SER H H 1 8.572 0.01 . 1 . . . . . 7 SER H . 50379 1 32 . 1 . 1 8 8 SER HA H 1 4.445 0.01 . 1 . . . . . 7 SER HA . 50379 1 33 . 1 . 1 8 8 SER CA C 13 58.938 0.1 . 1 . . . . . 7 SER CA . 50379 1 34 . 1 . 1 8 8 SER CB C 13 63.817 0.1 . 1 . . . . . 7 SER CB . 50379 1 35 . 1 . 1 8 8 SER N N 15 118.5 0.05 . 1 . . . . . 7 SER N . 50379 1 36 . 1 . 1 9 9 ARG H H 1 8.489 0.01 . 1 . . . . . 8 ARG H . 50379 1 37 . 1 . 1 9 9 ARG HA H 1 4.368 0.01 . 1 . . . . . 8 ARG HA . 50379 1 38 . 1 . 1 9 9 ARG CA C 13 56.498 0.1 . 1 . . . . . 8 ARG CA . 50379 1 39 . 1 . 1 9 9 ARG CB C 13 30.683 0.1 . 1 . . . . . 8 ARG CB . 50379 1 40 . 1 . 1 9 9 ARG N N 15 123.288 0.05 . 1 . . . . . 8 ARG N . 50379 1 41 . 1 . 1 10 10 SER H H 1 8.459 0.01 . 1 . . . . . 9 SER H . 50379 1 42 . 1 . 1 10 10 SER HA H 1 4.422 0.01 . 1 . . . . . 9 SER HA . 50379 1 43 . 1 . 1 10 10 SER CA C 13 58.72 0.1 . 1 . . . . . 9 SER CA . 50379 1 44 . 1 . 1 10 10 SER CB C 13 63.669 0.1 . 1 . . . . . 9 SER CB . 50379 1 45 . 1 . 1 10 10 SER N N 15 117.179 0.05 . 1 . . . . . 9 SER N . 50379 1 46 . 1 . 1 11 11 ARG H H 1 8.581 0.01 . 1 . . . . . 10 ARG H . 50379 1 47 . 1 . 1 11 11 ARG HA H 1 4.339 0.01 . 1 . . . . . 10 ARG HA . 50379 1 48 . 1 . 1 11 11 ARG CA C 13 56.572 0.1 . 1 . . . . . 10 ARG CA . 50379 1 49 . 1 . 1 11 11 ARG CB C 13 30.614 0.1 . 1 . . . . . 10 ARG CB . 50379 1 50 . 1 . 1 11 11 ARG N N 15 123.475 0.05 . 1 . . . . . 10 ARG N . 50379 1 51 . 1 . 1 12 12 ASN H H 1 8.607 0.01 . 1 . . . . . 11 ASN H . 50379 1 52 . 1 . 1 12 12 ASN HA H 1 4.737 0.01 . 1 . . . . . 11 ASN HA . 50379 1 53 . 1 . 1 12 12 ASN CA C 13 53.506 0.1 . 1 . . . . . 11 ASN CA . 50379 1 54 . 1 . 1 12 12 ASN CB C 13 38.829 0.1 . 1 . . . . . 11 ASN CB . 50379 1 55 . 1 . 1 12 12 ASN N N 15 119.865 0.05 . 1 . . . . . 11 ASN N . 50379 1 56 . 1 . 1 13 13 SER H H 1 8.447 0.01 . 1 . . . . . 12 SER H . 50379 1 57 . 1 . 1 13 13 SER HA H 1 4.47 0.01 . 1 . . . . . 12 SER HA . 50379 1 58 . 1 . 1 13 13 SER CA C 13 58.809 0.1 . 1 . . . . . 12 SER CA . 50379 1 59 . 1 . 1 13 13 SER CB C 13 63.767 0.1 . 1 . . . . . 12 SER CB . 50379 1 60 . 1 . 1 13 13 SER N N 15 116.837 0.05 . 1 . . . . . 12 SER N . 50379 1 61 . 1 . 1 14 14 SER H H 1 8.579 0.01 . 1 . . . . . 13 SER H . 50379 1 62 . 1 . 1 14 14 SER HA H 1 4.467 0.01 . 1 . . . . . 13 SER HA . 50379 1 63 . 1 . 1 14 14 SER CA C 13 58.75 0.1 . 1 . . . . . 13 SER CA . 50379 1 64 . 1 . 1 14 14 SER CB C 13 63.679 0.1 . 1 . . . . . 13 SER CB . 50379 1 65 . 1 . 1 14 14 SER N N 15 118.5 0.05 . 1 . . . . . 13 SER N . 50379 1 66 . 1 . 1 15 15 ARG H H 1 8.461 0.01 . 1 . . . . . 14 ARG H . 50379 1 67 . 1 . 1 15 15 ARG HA H 1 4.332 0.01 . 1 . . . . . 14 ARG HA . 50379 1 68 . 1 . 1 15 15 ARG CA C 13 56.493 0.1 . 1 . . . . . 14 ARG CA . 50379 1 69 . 1 . 1 15 15 ARG CB C 13 30.614 0.1 . 1 . . . . . 14 ARG CB . 50379 1 70 . 1 . 1 15 15 ARG N N 15 122.924 0.05 . 1 . . . . . 14 ARG N . 50379 1 71 . 1 . 1 16 16 ASN H H 1 8.568 0.01 . 1 . . . . . 15 ASN H . 50379 1 72 . 1 . 1 16 16 ASN HA H 1 4.759 0.01 . 1 . . . . . 15 ASN HA . 50379 1 73 . 1 . 1 16 16 ASN CA C 13 53.354 0.1 . 1 . . . . . 15 ASN CA . 50379 1 74 . 1 . 1 16 16 ASN CB C 13 38.853 0.1 . 1 . . . . . 15 ASN CB . 50379 1 75 . 1 . 1 16 16 ASN N N 15 119.941 0.05 . 1 . . . . . 15 ASN N . 50379 1 76 . 1 . 1 17 17 SER H H 1 8.395 0.01 . 1 . . . . . 16 SER H . 50379 1 77 . 1 . 1 17 17 SER HA H 1 4.395 0.01 . 1 . . . . . 16 SER HA . 50379 1 78 . 1 . 1 17 17 SER CA C 13 58.487 0.1 . 1 . . . . . 16 SER CA . 50379 1 79 . 1 . 1 17 17 SER CB C 13 63.649 0.1 . 1 . . . . . 16 SER CB . 50379 1 80 . 1 . 1 17 17 SER N N 15 117.574 0.05 . 1 . . . . . 16 SER N . 50379 1 stop_ save_