################################### # 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 25092 _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' . . . 25092 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 ASN HD21 H 1 7.661 0.000 . 1 . . . . -16 Asn HD21 . 25092 1 2 . 1 1 1 1 ASN HD22 H 1 6.981 0.000 . 1 . . . . -16 Asn HD22 . 25092 1 3 . 1 1 1 1 ASN ND2 N 15 112.972 0.001 . 1 . . . . -16 Asn ND2 . 25092 1 4 . 1 1 3 3 LYS H H 1 8.443 0.000 . 1 . . . . -14 Lys H . 25092 1 5 . 1 1 3 3 LYS N N 15 122.627 0.000 . 1 . . . . -14 Lys N . 25092 1 6 . 1 1 4 4 VAL H H 1 8.163 0.000 . 1 . . . . -13 Val H . 25092 1 7 . 1 1 4 4 VAL N N 15 121.597 0.000 . 1 . . . . -13 Val N . 25092 1 8 . 1 1 5 5 HIS H H 1 8.574 0.000 . 1 . . . . -12 His H . 25092 1 9 . 1 1 5 5 HIS N N 15 123.067 0.000 . 1 . . . . -12 His N . 25092 1 10 . 1 1 11 11 MET H H 1 8.629 0.000 . 1 . . . . -6 Met H . 25092 1 11 . 1 1 11 11 MET N N 15 122.783 0.000 . 1 . . . . -6 Met N . 25092 1 12 . 1 1 12 12 SER H H 1 8.457 0.000 . 1 . . . . -5 Ser H . 25092 1 13 . 1 1 12 12 SER N N 15 116.739 0.000 . 1 . . . . -5 Ser N . 25092 1 14 . 1 1 13 13 ASP H H 1 8.439 0.000 . 1 . . . . -4 Asp H . 25092 1 15 . 1 1 13 13 ASP N N 15 122.175 0.000 . 1 . . . . -4 Asp N . 25092 1 16 . 1 1 14 14 ASP H H 1 8.217 0.000 . 1 . . . . -3 Asp H . 25092 1 17 . 1 1 14 14 ASP N N 15 119.766 0.000 . 1 . . . . -3 Asp N . 25092 1 18 . 1 1 15 15 ASP H H 1 8.199 0.000 . 1 . . . . -2 Asp H . 25092 1 19 . 1 1 15 15 ASP N N 15 120.048 0.000 . 1 . . . . -2 Asp N . 25092 1 20 . 1 1 16 16 ASP H H 1 8.220 0.000 . 1 . . . . -1 Asp H . 25092 1 21 . 1 1 16 16 ASP N N 15 120.110 0.000 . 1 . . . . -1 Asp N . 25092 1 22 . 1 1 17 17 LYS H H 1 8.288 0.000 . 1 . . . . 0 Lys H . 25092 1 23 . 1 1 17 17 LYS N N 15 121.485 0.000 . 1 . . . . 0 Lys N . 25092 1 24 . 1 1 18 18 GLY H H 1 8.358 0.000 . 1 . . . A 1 GLY H . 25092 1 25 . 1 1 18 18 GLY N N 15 109.058 0.000 . 1 . . . A 1 GLY N . 25092 1 26 . 1 1 19 19 ILE H H 1 8.707 0.000 . 1 . . . A 2 ILE H . 25092 1 27 . 1 1 19 19 ILE N N 15 121.346 0.000 . 1 . . . A 2 ILE N . 25092 1 28 . 1 1 20 20 HIS H H 1 9.080 0.000 . 1 . . . A 3 HIS H . 25092 1 29 . 1 1 20 20 HIS N N 15 125.254 0.000 . 1 . . . A 3 HIS N . 25092 1 30 . 1 1 21 21 SER H H 1 8.946 0.000 . 1 . . . A 4 SER H . 25092 1 31 . 1 1 21 21 SER N N 15 118.107 0.000 . 1 . . . A 4 SER N . 25092 1 32 . 1 1 22 22 SER H H 1 8.753 0.000 . 1 . . . A 5 SER H . 25092 1 33 . 1 1 22 22 SER N N 15 114.278 0.000 . 1 . . . A 5 SER N . 25092 1 34 . 1 1 23 23 VAL H H 1 8.270 0.000 . 1 . . . A 6 VAL H . 25092 1 35 . 1 1 23 23 VAL N N 15 120.995 0.000 . 1 . . . A 6 VAL N . 25092 1 36 . 1 1 24 24 LYS H H 1 9.202 0.000 . 1 . . . A 7 LYS H . 25092 1 37 . 1 1 24 24 LYS N N 15 128.801 0.000 . 1 . . . A 7 LYS N . 25092 1 38 . 1 1 25 25 ARG H H 1 8.446 0.000 . 1 . . . A 8 ARG H . 25092 1 39 . 1 1 25 25 ARG HE H 1 7.322 0.000 . 1 . . . A 8 ARG HE . 25092 1 40 . 1 1 25 25 ARG N N 15 120.582 0.000 . 1 . . . A 8 ARG N . 25092 1 41 . 1 1 25 25 ARG NE N 15 84.060 0.000 . 1 . . . A 8 ARG NE . 25092 1 42 . 1 1 26 26 TRP H H 1 8.969 0.000 . 1 . . . A 9 TRP H . 25092 1 43 . 1 1 26 26 TRP HE1 H 1 9.929 0.000 . 1 . . . A 9 TRP HE1 . 25092 1 44 . 1 1 26 26 TRP N N 15 131.711 0.000 . 1 . . . A 9 TRP N . 25092 1 45 . 1 1 26 26 TRP NE1 N 15 126.525 0.000 . 1 . . . A 9 TRP NE1 . 25092 1 46 . 1 1 28 28 ASN HD21 H 1 7.725 0.000 . 1 . . . A 11 ASN HD21 . 25092 1 47 . 1 1 28 28 ASN HD22 H 1 7.036 0.000 . 1 . . . A 11 ASN HD22 . 25092 1 48 . 1 1 28 28 ASN ND2 N 15 112.411 0.005 . 1 . . . A 11 ASN ND2 . 25092 1 49 . 1 1 31 31 ALA H H 1 9.341 0.000 . 1 . . . A 14 ALA H . 25092 1 50 . 1 1 31 31 ALA N N 15 124.141 0.000 . 1 . . . A 14 ALA N . 25092 1 51 . 1 1 32 32 VAL H H 1 8.516 0.000 . 1 . . . A 15 VAL H . 25092 1 52 . 1 1 32 32 VAL N N 15 115.416 0.000 . 1 . . . A 15 VAL N . 25092 1 53 . 1 1 34 34 ILE H H 1 8.069 0.000 . 1 . . . A 17 ILE H . 25092 1 54 . 1 1 34 34 ILE N N 15 122.124 0.000 . 1 . . . A 17 ILE N . 25092 1 55 . 1 1 36 36 ALA H H 1 9.513 0.000 . 1 . . . A 19 ALA H . 25092 1 56 . 1 1 36 36 ALA N N 15 130.051 0.000 . 1 . . . A 19 ALA N . 25092 1 57 . 1 1 37 37 THR H H 1 8.576 0.000 . 1 . . . A 20 THR H . 25092 1 58 . 1 1 37 37 THR N N 15 108.945 0.000 . 1 . . . A 20 THR N . 25092 1 59 . 1 1 38 38 LEU H H 1 7.105 0.000 . 1 . . . A 21 LEU H . 25092 1 60 . 1 1 38 38 LEU N N 15 121.150 0.000 . 1 . . . A 21 LEU N . 25092 1 61 . 1 1 39 39 MET H H 1 7.601 0.000 . 1 . . . A 22 MET H . 25092 1 62 . 1 1 39 39 MET N N 15 117.925 0.000 . 1 . . . A 22 MET N . 25092 1 63 . 1 1 40 40 GLN H H 1 7.997 0.000 . 1 . . . A 23 GLN H . 25092 1 64 . 1 1 40 40 GLN HE22 H 1 6.830 0.000 . 1 . . . A 23 GLN HE22 . 25092 1 65 . 1 1 40 40 GLN N N 15 116.324 0.000 . 1 . . . A 23 GLN N . 25092 1 66 . 1 1 40 40 GLN NE2 N 15 111.558 0.006 . 1 . . . A 23 GLN NE2 . 25092 1 67 . 1 1 41 41 ALA H H 1 7.711 0.000 . 1 . . . A 24 ALA H . 25092 1 68 . 1 1 41 41 ALA N N 15 122.090 0.000 . 1 . . . A 24 ALA N . 25092 1 69 . 1 1 42 42 LEU H H 1 7.493 0.000 . 1 . . . A 25 LEU H . 25092 1 70 . 1 1 42 42 LEU N N 15 115.349 0.000 . 1 . . . A 25 LEU N . 25092 1 71 . 1 1 43 43 ASN H H 1 7.967 0.000 . 1 . . . A 26 ASN H . 25092 1 72 . 1 1 43 43 ASN HD21 H 1 6.775 0.000 . 1 . . . A 26 ASN HD21 . 25092 1 73 . 1 1 43 43 ASN HD22 H 1 7.518 0.000 . 1 . . . A 26 ASN HD22 . 25092 1 74 . 1 1 43 43 ASN N N 15 118.502 0.000 . 1 . . . A 26 ASN N . 25092 1 75 . 1 1 43 43 ASN ND2 N 15 111.989 0.001 . 1 . . . A 26 ASN ND2 . 25092 1 76 . 1 1 44 44 LEU H H 1 8.216 0.000 . 1 . . . A 27 LEU H . 25092 1 77 . 1 1 44 44 LEU N N 15 119.031 0.000 . 1 . . . A 27 LEU N . 25092 1 78 . 1 1 45 45 ASN H H 1 8.767 0.000 . 1 . . . A 28 ASN H . 25092 1 79 . 1 1 45 45 ASN HD21 H 1 6.831 0.000 . 1 . . . A 28 ASN HD21 . 25092 1 80 . 1 1 45 45 ASN HD22 H 1 8.038 0.000 . 1 . . . A 28 ASN HD22 . 25092 1 81 . 1 1 45 45 ASN N N 15 120.652 0.000 . 1 . . . A 28 ASN N . 25092 1 82 . 1 1 45 45 ASN ND2 N 15 116.253 0.007 . 1 . . . A 28 ASN ND2 . 25092 1 83 . 1 1 46 46 ILE H H 1 8.518 0.000 . 1 . . . A 29 ILE H . 25092 1 84 . 1 1 46 46 ILE N N 15 120.521 0.000 . 1 . . . A 29 ILE N . 25092 1 85 . 1 1 47 47 ASP H H 1 9.108 0.000 . 1 . . . A 30 ASP H . 25092 1 86 . 1 1 47 47 ASP N N 15 121.678 0.000 . 1 . . . A 30 ASP N . 25092 1 87 . 1 1 48 48 ASP H H 1 8.091 0.000 . 1 . . . A 31 ASP H . 25092 1 88 . 1 1 48 48 ASP N N 15 121.847 0.000 . 1 . . . A 31 ASP N . 25092 1 89 . 1 1 49 49 GLU H H 1 8.664 0.000 . 1 . . . A 32 GLU H . 25092 1 90 . 1 1 49 49 GLU N N 15 121.021 0.000 . 1 . . . A 32 GLU N . 25092 1 91 . 1 1 50 50 VAL H H 1 8.483 0.000 . 1 . . . A 33 VAL H . 25092 1 92 . 1 1 50 50 VAL N N 15 115.250 0.000 . 1 . . . A 33 VAL N . 25092 1 93 . 1 1 51 51 LYS H H 1 8.962 0.000 . 1 . . . A 34 LYS H . 25092 1 94 . 1 1 51 51 LYS N N 15 122.218 0.000 . 1 . . . A 34 LYS N . 25092 1 95 . 1 1 52 52 ILE H H 1 8.821 0.000 . 1 . . . A 35 ILE H . 25092 1 96 . 1 1 52 52 ILE N N 15 124.281 0.000 . 1 . . . A 35 ILE N . 25092 1 97 . 1 1 53 53 ASP H H 1 9.002 0.000 . 1 . . . A 36 ASP H . 25092 1 98 . 1 1 53 53 ASP N N 15 126.160 0.000 . 1 . . . A 36 ASP N . 25092 1 99 . 1 1 54 54 LEU H H 1 8.642 0.000 . 1 . . . A 37 LEU H . 25092 1 100 . 1 1 54 54 LEU N N 15 123.524 0.000 . 1 . . . A 37 LEU N . 25092 1 101 . 1 1 55 55 VAL H H 1 8.773 0.000 . 1 . . . A 38 VAL H . 25092 1 102 . 1 1 55 55 VAL N N 15 126.792 0.000 . 1 . . . A 38 VAL N . 25092 1 103 . 1 1 56 56 ASP H H 1 9.168 0.000 . 1 . . . A 39 ASP H . 25092 1 104 . 1 1 56 56 ASP N N 15 127.349 0.000 . 1 . . . A 39 ASP N . 25092 1 105 . 1 1 57 57 GLY H H 1 8.431 0.000 . 1 . . . A 40 GLY H . 25092 1 106 . 1 1 57 57 GLY N N 15 103.109 0.000 . 1 . . . A 40 GLY N . 25092 1 107 . 1 1 58 58 LYS H H 1 7.687 0.000 . 1 . . . A 41 LYS H . 25092 1 108 . 1 1 58 58 LYS N N 15 117.131 0.000 . 1 . . . A 41 LYS N . 25092 1 109 . 1 1 59 59 LEU H H 1 8.598 0.000 . 1 . . . A 42 LEU H . 25092 1 110 . 1 1 59 59 LEU N N 15 119.995 0.000 . 1 . . . A 42 LEU N . 25092 1 111 . 1 1 60 60 ILE H H 1 9.096 0.000 . 1 . . . A 43 ILE H . 25092 1 112 . 1 1 60 60 ILE N N 15 123.912 0.000 . 1 . . . A 43 ILE N . 25092 1 113 . 1 1 61 61 ILE H H 1 9.445 0.000 . 1 . . . A 44 ILE H . 25092 1 114 . 1 1 61 61 ILE N N 15 126.851 0.000 . 1 . . . A 44 ILE N . 25092 1 115 . 1 1 62 62 GLU H H 1 8.975 0.000 . 1 . . . A 45 GLU H . 25092 1 116 . 1 1 62 62 GLU N N 15 127.013 0.000 . 1 . . . A 45 GLU N . 25092 1 117 . 1 1 64 64 VAL H H 1 7.924 0.000 . 1 . . . A 47 VAL H . 25092 1 118 . 1 1 64 64 VAL N N 15 124.329 0.000 . 1 . . . A 47 VAL N . 25092 1 119 . 1 1 65 65 ARG H H 1 8.675 0.000 . 1 . . . A 48 ARG H . 25092 1 120 . 1 1 65 65 ARG HE H 1 7.286 0.000 . 1 . . . A 48 ARG HE . 25092 1 121 . 1 1 65 65 ARG N N 15 126.777 0.000 . 1 . . . A 48 ARG N . 25092 1 122 . 1 1 65 65 ARG NE N 15 85.000 0.000 . 1 . . . A 48 ARG NE . 25092 1 123 . 1 1 66 66 LYS H H 1 8.574 0.000 . 1 . . . A 49 LYS H . 25092 1 124 . 1 1 66 66 LYS N N 15 124.091 0.000 . 1 . . . A 49 LYS N . 25092 1 125 . 1 1 67 67 GLU H H 1 8.024 0.000 . 1 . . . A 50 GLU H . 25092 1 126 . 1 1 67 67 GLU N N 15 127.081 0.000 . 1 . . . A 50 GLU N . 25092 1 stop_ save_