################################### # 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 51200 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name WW1WW2_CS _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 ; Due to domain flexibility (leading to broadening) assignments were partially based on a related mutant protein. As this form is the subject of a continuation paper those shifts will be reported and deposited upon submission of this second manuscript. This is mentioned in the Experimental section of the main citation associated with this deposition. ; _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' . . . 51200 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 . . 51200 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 5 5 ASP H H 1 8.2 0.01 . 1 . . . . . 16 ASP H . 51200 1 2 . 1 . 1 5 5 ASP N N 15 120.4 0.1 . 1 . . . . . 16 ASP N . 51200 1 3 . 1 . 1 6 6 GLU H H 1 8.45 0.01 . 1 . . . . . 17 GLU H . 51200 1 4 . 1 . 1 6 6 GLU N N 15 121.6 0.1 . 1 . . . . . 17 GLU N . 51200 1 5 . 1 . 1 7 7 LEU H H 1 8.58 0.01 . 1 . . . . . 18 LEU H . 51200 1 6 . 1 . 1 7 7 LEU N N 15 122.7 0.1 . 1 . . . . . 18 LEU N . 51200 1 7 . 1 . 1 10 10 GLY H H 1 8.97 0.01 . 1 . . . . . 21 GLY H . 51200 1 8 . 1 . 1 10 10 GLY N N 15 111.6 0.1 . 1 . . . . . 21 GLY N . 51200 1 9 . 1 . 1 11 11 TRP H H 1 7.92 0.01 . 1 . . . . . 22 TRP H . 51200 1 10 . 1 . 1 11 11 TRP N N 15 121.2 0.1 . 1 . . . . . 22 TRP N . 51200 1 11 . 1 . 1 12 12 GLU H H 1 9.37 0.01 . 1 . . . . . 23 GLU H . 51200 1 12 . 1 . 1 12 12 GLU N N 15 119.9 0.1 . 1 . . . . . 23 GLU N . 51200 1 13 . 1 . 1 16 16 THR H H 1 9.42 0.01 . 1 . . . . . 27 THR H . 51200 1 14 . 1 . 1 16 16 THR N N 15 116.2 0.1 . 1 . . . . . 27 THR N . 51200 1 15 . 1 . 1 19 19 GLY H H 1 7.88 0.01 . 1 . . . . . 30 GLY H . 51200 1 16 . 1 . 1 19 19 GLY N N 15 106.8 0.1 . 1 . . . . . 30 GLY N . 51200 1 17 . 1 . 1 20 20 TRP H H 1 7.92 0.01 . 1 . . . . . 31 TRP H . 51200 1 18 . 1 . 1 20 20 TRP N N 15 121.2 0.1 . 1 . . . . . 31 TRP N . 51200 1 19 . 1 . 1 23 23 TYR H H 1 8.92 0.01 . 1 . . . . . 34 TYR H . 51200 1 20 . 1 . 1 23 23 TYR N N 15 115.4 0.1 . 1 . . . . . 34 TYR N . 51200 1 21 . 1 . 1 24 24 ALA H H 1 9.35 0.01 . 1 . . . . . 35 ALA H . 51200 1 22 . 1 . 1 24 24 ALA N N 15 124.3 0.1 . 1 . . . . . 35 ALA N . 51200 1 23 . 1 . 1 25 25 ASN H H 1 8.65 0.01 . 1 . . . . . 36 ASN H . 51200 1 24 . 1 . 1 25 25 ASN N N 15 120.7 0.1 . 1 . . . . . 36 ASN N . 51200 1 25 . 1 . 1 27 27 THR H H 1 8.53 0.01 . 1 . . . . . 38 THR H . 51200 1 26 . 1 . 1 27 27 THR N N 15 115.7 0.1 . 1 . . . . . 38 THR N . 51200 1 27 . 1 . 1 29 29 GLU H H 1 7.57 0.01 . 1 . . . . . 40 GLU H . 51200 1 28 . 1 . 1 29 29 GLU N N 15 117.2 0.1 . 1 . . . . . 40 GLU N . 51200 1 29 . 1 . 1 31 31 THR H H 1 8.13 0.01 . 1 . . . . . 42 THR H . 51200 1 30 . 1 . 1 31 31 THR N N 15 109.7 0.1 . 1 . . . . . 42 THR N . 51200 1 31 . 1 . 1 33 33 TRP HE1 H 1 10.59 0.01 . 1 . . . . . 44 TRP HE1 . 51200 1 32 . 1 . 1 33 33 TRP NE1 N 15 130.6 0.1 . 1 . . . . . 44 TRP NE1 . 51200 1 33 . 1 . 1 37 37 LYS H H 1 9.86 0.01 . 1 . . . . . 48 LYS H . 51200 1 34 . 1 . 1 37 37 LYS N N 15 119.5 0.1 . 1 . . . . . 48 LYS N . 51200 1 35 . 1 . 1 38 38 THR H H 1 7.98 0.01 . 1 . . . . . 49 THR H . 51200 1 36 . 1 . 1 38 38 THR N N 15 108.4 0.1 . 1 . . . . . 49 THR N . 51200 1 37 . 1 . 1 39 39 GLY H H 1 8.18 0.01 . 1 . . . . . 50 GLY H . 51200 1 38 . 1 . 1 39 39 GLY N N 15 109.5 0.1 . 1 . . . . . 50 GLY N . 51200 1 39 . 1 . 1 40 40 LYS H H 1 7.54 0.01 . 1 . . . . . 51 LYS H . 51200 1 40 . 1 . 1 40 40 LYS N N 15 117.5 0.1 . 1 . . . . . 51 LYS N . 51200 1 41 . 1 . 1 43 43 ARG H H 1 9.02 0.01 . 1 . . . . . 54 ARG H . 51200 1 42 . 1 . 1 43 43 ARG N N 15 123.6 0.1 . 1 . . . . . 54 ARG N . 51200 1 43 . 1 . 1 45 45 ALA H H 1 8.2 0.01 . 1 . . . . . 56 ALA H . 51200 1 44 . 1 . 1 45 45 ALA N N 15 125.7 0.1 . 1 . . . . . 56 ALA N . 51200 1 45 . 1 . 1 46 46 GLY H H 1 8.25 0.01 . 1 . . . . . 57 GLY H . 51200 1 46 . 1 . 1 46 46 GLY N N 15 107.6 0.1 . 1 . . . . . 57 GLY N . 51200 1 47 . 1 . 1 47 47 ASP H H 1 8.17 0.01 . 1 . . . . . 58 ASP H . 51200 1 48 . 1 . 1 47 47 ASP N N 15 119.8 0.1 . 1 . . . . . 58 ASP N . 51200 1 49 . 1 . 1 50 50 TYR H H 1 8.5 0.01 . 1 . . . . . 61 TYR H . 51200 1 50 . 1 . 1 50 50 TYR N N 15 120.9 0.1 . 1 . . . . . 61 TYR N . 51200 1 51 . 1 . 1 51 51 GLY H H 1 8.37 0.01 . 1 . . . . . 62 GLY H . 51200 1 52 . 1 . 1 51 51 GLY N N 15 115.2 0.1 . 1 . . . . . 62 GLY N . 51200 1 53 . 1 . 1 52 52 TRP H H 1 7.78 0.01 . 1 . . . . . 63 TRP H . 51200 1 54 . 1 . 1 52 52 TRP HE1 H 1 10.06 0.01 . 1 . . . . . 63 TRP HE1 . 51200 1 55 . 1 . 1 52 52 TRP N N 15 118.3 0.1 . 1 . . . . . 63 TRP N . 51200 1 56 . 1 . 1 52 52 TRP NE1 N 15 129.6 0.1 . 1 . . . . . 63 TRP NE1 . 51200 1 57 . 1 . 1 53 53 GLU H H 1 9.34 0.01 . 1 . . . . . 64 GLU H . 51200 1 58 . 1 . 1 53 53 GLU N N 15 120.1 0.1 . 1 . . . . . 64 GLU N . 51200 1 59 . 1 . 1 54 54 GLN H H 1 8.86 0.01 . 1 . . . . . 65 GLN H . 51200 1 60 . 1 . 1 54 54 GLN HE21 H 1 6.87 0.1 . 2 . . . . . 65 GLN HE21 . 51200 1 61 . 1 . 1 54 54 GLN HE22 H 1 7.67 0.01 . 2 . . . . . 65 GLN HE22 . 51200 1 62 . 1 . 1 54 54 GLN N N 15 122.4 0.01 . 1 . . . . . 65 GLN N . 51200 1 63 . 1 . 1 54 54 GLN NE2 N 15 113.2 0.1 . 1 . . . . . 65 GLN NE2 . 51200 1 64 . 1 . 1 55 55 GLU H H 1 8.4 0.01 . 1 . . . . . 66 GLU H . 51200 1 65 . 1 . 1 55 55 GLU N N 15 126.4 0.1 . 1 . . . . . 66 GLU N . 51200 1 66 . 1 . 1 56 56 THR H H 1 8.22 0.01 . 1 . . . . . 67 THR H . 51200 1 67 . 1 . 1 56 56 THR N N 15 113.2 0.1 . 1 . . . . . 67 THR N . 51200 1 68 . 1 . 1 57 57 ASP H H 1 9.24 0.01 . 1 . . . . . 68 ASP H . 51200 1 69 . 1 . 1 57 57 ASP N N 15 125.9 0.1 . 1 . . . . . 68 ASP N . 51200 1 70 . 1 . 1 58 58 GLU H H 1 9.16 0.01 . 1 . . . . . 69 GLU H . 51200 1 71 . 1 . 1 58 58 GLU N N 15 117.4 0.1 . 1 . . . . . 69 GLU N . 51200 1 72 . 1 . 1 59 59 ASN H H 1 8.43 0.01 . 1 . . . . . 70 ASN H . 51200 1 73 . 1 . 1 59 59 ASN HD21 H 1 6.98 0.1 . 2 . . . . . 70 ASN HD21 . 51200 1 74 . 1 . 1 59 59 ASN HD22 H 1 7.84 0.01 . 2 . . . . . 70 ASN HD22 . 51200 1 75 . 1 . 1 59 59 ASN N N 15 117.3 0.01 . 1 . . . . . 70 ASN N . 51200 1 76 . 1 . 1 59 59 ASN ND2 N 15 115 0.1 . 1 . . . . . 70 ASN ND2 . 51200 1 77 . 1 . 1 60 60 GLY H H 1 8.18 0.01 . 1 . . . . . 71 GLY H . 51200 1 78 . 1 . 1 60 60 GLY N N 15 108.7 0.1 . 1 . . . . . 71 GLY N . 51200 1 79 . 1 . 1 61 61 GLN H H 1 8.56 0.01 . 1 . . . . . 72 GLN H . 51200 1 80 . 1 . 1 61 61 GLN HE21 H 1 7.14 0.1 . 2 . . . . . 72 GLN HE21 . 51200 1 81 . 1 . 1 61 61 GLN HE22 H 1 6.81 0.01 . 2 . . . . . 72 GLN HE22 . 51200 1 82 . 1 . 1 61 61 GLN N N 15 122.3 0.01 . 1 . . . . . 72 GLN N . 51200 1 83 . 1 . 1 61 61 GLN NE2 N 15 112 0.1 . 1 . . . . . 72 GLN NE2 . 51200 1 84 . 1 . 1 62 62 VAL H H 1 8.43 0.01 . 1 . . . . . 73 VAL H . 51200 1 85 . 1 . 1 62 62 VAL N N 15 124.7 0.1 . 1 . . . . . 73 VAL N . 51200 1 86 . 1 . 1 63 63 PHE H H 1 8.56 0.01 . 1 . . . . . 74 PHE H . 51200 1 87 . 1 . 1 63 63 PHE N N 15 122.3 0.1 . 1 . . . . . 74 PHE N . 51200 1 88 . 1 . 1 64 64 PHE H H 1 9 0.01 . 1 . . . . . 75 PHE H . 51200 1 89 . 1 . 1 64 64 PHE N N 15 116.6 0.1 . 1 . . . . . 75 PHE N . 51200 1 90 . 1 . 1 65 65 VAL H H 1 9.24 0.01 . 1 . . . . . 76 VAL H . 51200 1 91 . 1 . 1 65 65 VAL N N 15 122.2 0.1 . 1 . . . . . 76 VAL N . 51200 1 92 . 1 . 1 66 66 ASP H H 1 8.33 0.01 . 1 . . . . . 77 ASP H . 51200 1 93 . 1 . 1 66 66 ASP N N 15 126.4 0.1 . 1 . . . . . 77 ASP N . 51200 1 94 . 1 . 1 67 67 HIS H H 1 8.63 0.01 . 1 . . . . . 78 HIS H . 51200 1 95 . 1 . 1 67 67 HIS N N 15 121.6 0.1 . 1 . . . . . 78 HIS N . 51200 1 96 . 1 . 1 68 68 ILE H H 1 8.12 0.01 . 1 . . . . . 79 ILE H . 51200 1 97 . 1 . 1 68 68 ILE N N 15 120.6 0.1 . 1 . . . . . 79 ILE N . 51200 1 98 . 1 . 1 69 69 ASN H H 1 7.6 0.01 . 1 . . . . . 80 ASN H . 51200 1 99 . 1 . 1 69 69 ASN HD21 H 1 7.05 0.1 . 2 . . . . . 80 ASN HD21 . 51200 1 100 . 1 . 1 69 69 ASN N N 15 115.3 0.01 . 1 . . . . . 80 ASN N . 51200 1 101 . 1 . 1 69 69 ASN ND2 N 15 119.7 0.1 . 1 . . . . . 80 ASN ND2 . 51200 1 102 . 1 . 1 70 70 LYS H H 1 7.42 0.01 . 1 . . . . . 81 LYS H . 51200 1 103 . 1 . 1 70 70 LYS N N 15 117.1 0.1 . 1 . . . . . 81 LYS N . 51200 1 104 . 1 . 1 71 71 ARG H H 1 7.48 0.01 . 1 . . . . . 82 ARG H . 51200 1 105 . 1 . 1 71 71 ARG N N 15 116.8 0.1 . 1 . . . . . 82 ARG N . 51200 1 106 . 1 . 1 72 72 THR H H 1 8.45 0.01 . 1 . . . . . 83 THR H . 51200 1 107 . 1 . 1 72 72 THR N N 15 114.1 0.1 . 1 . . . . . 83 THR N . 51200 1 108 . 1 . 1 73 73 THR H H 1 9.38 0.01 . 1 . . . . . 84 THR H . 51200 1 109 . 1 . 1 73 73 THR N N 15 117.5 0.1 . 1 . . . . . 84 THR N . 51200 1 110 . 1 . 1 74 74 TYR H H 1 9.03 0.01 . 1 . . . . . 85 TYR H . 51200 1 111 . 1 . 1 74 74 TYR N N 15 124.7 0.1 . 1 . . . . . 85 TYR N . 51200 1 112 . 1 . 1 75 75 LEU H H 1 8.6 0.01 . 1 . . . . . 86 LEU H . 51200 1 113 . 1 . 1 75 75 LEU N N 15 125.1 0.1 . 1 . . . . . 86 LEU N . 51200 1 114 . 1 . 1 76 76 ASP H H 1 8.23 0.01 . 1 . . . . . 87 ASP H . 51200 1 115 . 1 . 1 76 76 ASP N N 15 126.8 0.1 . 1 . . . . . 87 ASP N . 51200 1 116 . 1 . 1 78 78 ARG H H 1 8.51 0.01 . 1 . . . . . 89 ARG H . 51200 1 117 . 1 . 1 78 78 ARG N N 15 118.5 0.1 . 1 . . . . . 89 ARG N . 51200 1 118 . 1 . 1 79 79 LEU H H 1 7.4 0.01 . 1 . . . . . 90 LEU H . 51200 1 119 . 1 . 1 79 79 LEU N N 15 118.3 0.1 . 1 . . . . . 90 LEU N . 51200 1 120 . 1 . 1 80 80 ALA H H 1 7.29 0.01 . 1 . . . . . 91 ALA H . 51200 1 121 . 1 . 1 80 80 ALA N N 15 129 0.1 . 1 . . . . . 91 ALA N . 51200 1 stop_ save_