################################### # 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 51846 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MEG 2.1 isoform 1 C' _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-15N HSQC' . . . 51846 1 2 '2D 1H-13C HSQC' . . . 51846 1 3 '2D 1H-1H NOESY' . . . 51846 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 . . 51846 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 SER H H 1 7.961 0.00 . . . . . . . 1 SER HN . 51846 1 2 . 1 . 1 1 1 SER HA H 1 4.300 0.00 . . . . . . . 1 SER HA . 51846 1 3 . 1 . 1 1 1 SER HB2 H 1 3.521 0.00 . . . . . . . 1 SER HB2 . 51846 1 4 . 1 . 1 1 1 SER HB3 H 1 3.519 0.00 . . . . . . . 1 SER HB3 . 51846 1 5 . 1 . 1 1 1 SER CA C 13 57.073 0.00 . . . . . . . 1 SER CA . 51846 1 6 . 1 . 1 1 1 SER CB C 13 63.838 0.00 . . . . . . . 1 SER CB . 51846 1 7 . 1 . 1 1 1 SER N N 15 118.789 0.00 . . . . . . . 1 SER N . 51846 1 8 . 1 . 1 2 2 THR H H 1 7.782 0.00 . . . . . . . 2 THR HN . 51846 1 9 . 1 . 1 2 2 THR HA H 1 4.410 0.00 . . . . . . . 2 THR HA . 51846 1 10 . 1 . 1 2 2 THR HB H 1 3.898 0.00 . . . . . . . 2 THR HB . 51846 1 11 . 1 . 1 2 2 THR HG21 H 1 1.067 0.00 . . . . . . . 2 THR HG2 . 51846 1 12 . 1 . 1 2 2 THR HG22 H 1 1.067 0.00 . . . . . . . 2 THR HG2 . 51846 1 13 . 1 . 1 2 2 THR HG23 H 1 1.067 0.00 . . . . . . . 2 THR HG2 . 51846 1 14 . 1 . 1 2 2 THR CA C 13 58.711 0.00 . . . . . . . 2 THR CA . 51846 1 15 . 1 . 1 2 2 THR CB C 13 68.914 0.00 . . . . . . . 2 THR CB . 51846 1 16 . 1 . 1 2 2 THR CG2 C 13 21.353 0.00 . . . . . . . 2 THR CG . 51846 1 17 . 1 . 1 2 2 THR N N 15 115.017 0.00 . . . . . . . 2 THR N . 51846 1 18 . 1 . 1 3 3 PRO HA H 1 4.271 0.00 . . . . . . . 3 PRO HA . 51846 1 19 . 1 . 1 3 3 PRO HB2 H 1 2.022 0.00 . . . . . . . 3 PRO HB2 . 51846 1 20 . 1 . 1 3 3 PRO HB3 H 1 2.022 0.00 . . . . . . . 3 PRO HB3 . 51846 1 21 . 1 . 1 3 3 PRO HG2 H 1 1.829 0.01 . . . . . . . 3 PRO HG2 . 51846 1 22 . 1 . 1 3 3 PRO HG3 H 1 1.777 0.01 . . . . . . . 3 PRO HG3 . 51846 1 23 . 1 . 1 3 3 PRO HD2 H 1 3.647 0.00 . . . . . . . 3 PRO HD2 . 51846 1 24 . 1 . 1 3 3 PRO CA C 13 61.964 0.00 . . . . . . . 3 PRO CA . 51846 1 25 . 1 . 1 3 3 PRO CB C 13 31.169 0.00 . . . . . . . 3 PRO CB . 51846 1 26 . 1 . 1 3 3 PRO CG C 13 31.177 0.00 . . . . . . . 3 PRO CG . 51846 1 27 . 1 . 1 4 4 ASP H H 1 8.106 0.00 . . . . . . . 4 ASP HN . 51846 1 28 . 1 . 1 4 4 ASP HA H 1 4.149 0.66 . . . . . . . 4 ASP HA . 51846 1 29 . 1 . 1 4 4 ASP HB2 H 1 2.686 0.00 . . . . . . . 4 ASP HB2 . 51846 1 30 . 1 . 1 4 4 ASP HB3 H 1 2.659 0.00 . . . . . . . 4 ASP HB3 . 51846 1 31 . 1 . 1 4 4 ASP CA C 13 52.010 0.00 . . . . . . . 4 ASP CA . 51846 1 32 . 1 . 1 4 4 ASP CB C 13 37.764 0.06 . . . . . . . 4 ASP CB . 51846 1 33 . 1 . 1 4 4 ASP N N 15 116.069 0.00 . . . . . . . 4 ASP N . 51846 1 34 . 1 . 1 5 5 LEU H H 1 7.618 0.00 . . . . . . . 5 LEU HN . 51846 1 35 . 1 . 1 5 5 LEU HA H 1 4.213 0.01 . . . . . . . 5 LEU HA . 51846 1 36 . 1 . 1 5 5 LEU HB2 H 1 1.540 0.00 . . . . . . . 5 LEU HB2 . 51846 1 37 . 1 . 1 5 5 LEU HG H 1 1.418 0.00 . . . . . . . 5 LEU HG . 51846 1 38 . 1 . 1 5 5 LEU HD11 H 1 0.823 0.02 . . . . . . . 5 LEU HD1 . 51846 1 39 . 1 . 1 5 5 LEU HD12 H 1 0.823 0.02 . . . . . . . 5 LEU HD1 . 51846 1 40 . 1 . 1 5 5 LEU HD13 H 1 0.823 0.02 . . . . . . . 5 LEU HD1 . 51846 1 41 . 1 . 1 5 5 LEU HD21 H 1 0.792 0.00 . . . . . . . 5 LEU HD2 . 51846 1 42 . 1 . 1 5 5 LEU HD22 H 1 0.792 0.00 . . . . . . . 5 LEU HD2 . 51846 1 43 . 1 . 1 5 5 LEU HD23 H 1 0.792 0.00 . . . . . . . 5 LEU HD2 . 51846 1 44 . 1 . 1 5 5 LEU CA C 13 54.647 0.00 . . . . . . . 5 LEU CA . 51846 1 45 . 1 . 1 5 5 LEU CD1 C 13 24.482 0.83 . . . . . . . 5 LEU CD1 . 51846 1 46 . 1 . 1 5 5 LEU N N 15 117.898 0.00 . . . . . . . 5 LEU N . 51846 1 47 . 1 . 1 6 6 LEU H H 1 7.832 0.00 . . . . . . . 6 LEU HN . 51846 1 48 . 1 . 1 6 6 LEU HA H 1 4.250 0.01 . . . . . . . 6 LEU HA . 51846 1 49 . 1 . 1 6 6 LEU HB2 H 1 1.562 0.00 . . . . . . . 6 LEU HB2 . 51846 1 50 . 1 . 1 6 6 LEU HG H 1 1.447 0.00 . . . . . . . 6 LEU HG . 51846 1 51 . 1 . 1 6 6 LEU HD11 H 1 0.825 0.02 . . . . . . . 6 LEU HD1 . 51846 1 52 . 1 . 1 6 6 LEU HD12 H 1 0.825 0.02 . . . . . . . 6 LEU HD1 . 51846 1 53 . 1 . 1 6 6 LEU HD13 H 1 0.825 0.02 . . . . . . . 6 LEU HD1 . 51846 1 54 . 1 . 1 6 6 LEU HD21 H 1 0.790 0.00 . . . . . . . 6 LEU HD2 . 51846 1 55 . 1 . 1 6 6 LEU HD22 H 1 0.790 0.00 . . . . . . . 6 LEU HD2 . 51846 1 56 . 1 . 1 6 6 LEU HD23 H 1 0.790 0.00 . . . . . . . 6 LEU HD2 . 51846 1 57 . 1 . 1 6 6 LEU CA C 13 53.336 0.00 . . . . . . . 6 LEU CA . 51846 1 58 . 1 . 1 6 6 LEU CD1 C 13 24.372 0.75 . . . . . . . 6 LEU CD1 . 51846 1 59 . 1 . 1 6 6 LEU N N 15 118.648 0.00 . . . . . . . 6 LEU N . 51846 1 60 . 1 . 1 7 7 LEU H H 1 7.779 0.10 . . . . . . . 7 LEU HN . 51846 1 61 . 1 . 1 7 7 LEU HA H 1 4.240 0.01 . . . . . . . 7 LEU HA . 51846 1 62 . 1 . 1 7 7 LEU HB2 H 1 1.576 0.00 . . . . . . . 7 LEU HB2 . 51846 1 63 . 1 . 1 7 7 LEU HG H 1 1.453 0.00 . . . . . . . 7 LEU HG . 51846 1 64 . 1 . 1 7 7 LEU HD11 H 1 0.832 0.02 . . . . . . . 7 LEU HD1 . 51846 1 65 . 1 . 1 7 7 LEU HD12 H 1 0.832 0.02 . . . . . . . 7 LEU HD1 . 51846 1 66 . 1 . 1 7 7 LEU HD13 H 1 0.832 0.02 . . . . . . . 7 LEU HD1 . 51846 1 67 . 1 . 1 7 7 LEU HD21 H 1 0.790 0.00 . . . . . . . 7 LEU HD2 . 51846 1 68 . 1 . 1 7 7 LEU HD22 H 1 0.790 0.00 . . . . . . . 7 LEU HD2 . 51846 1 69 . 1 . 1 7 7 LEU HD23 H 1 0.790 0.00 . . . . . . . 7 LEU HD2 . 51846 1 70 . 1 . 1 7 7 LEU CA C 13 53.656 0.00 . . . . . . . 7 LEU CA . 51846 1 71 . 1 . 1 7 7 LEU CD1 C 13 24.415 0.81 . . . . . . . 7 LEU CD1 . 51846 1 72 . 1 . 1 7 7 LEU N N 15 118.575 0.00 . . . . . . . 7 LEU N . 51846 1 73 . 1 . 1 8 8 GLY H H 1 8.034 0.10 . . . . . . . 8 GLY HN . 51846 1 74 . 1 . 1 8 8 GLY HA2 H 1 3.722 0.00 . . . . . . . 8 GLY HA2 . 51846 1 75 . 1 . 1 8 8 GLY HA3 H 1 3.618 0.00 . . . . . . . 8 GLY HA3 . 51846 1 76 . 1 . 1 8 8 GLY CA C 13 44.242 0.00 . . . . . . . 8 GLY CA . 51846 1 77 . 1 . 1 8 8 GLY N N 15 105.374 0.00 . . . . . . . 8 GLY N . 51846 1 78 . 1 . 1 9 9 ASN H H 1 8.080 0.00 . . . . . . . 9 ASN HN . 51846 1 79 . 1 . 1 9 9 ASN HA H 1 4.511 0.00 . . . . . . . 9 ASN HA . 51846 1 80 . 1 . 1 9 9 ASN HB2 H 1 2.346 0.00 . . . . . . . 9 ASN HB2 . 51846 1 81 . 1 . 1 9 9 ASN HB3 H 1 2.327 0.00 . . . . . . . 9 ASN HB3 . 51846 1 82 . 1 . 1 9 9 ASN CA C 13 51.931 0.00 . . . . . . . 9 ASN CA . 51846 1 83 . 1 . 1 9 9 ASN N N 15 117.490 0.00 . . . . . . . 9 ASN N . 51846 1 84 . 1 . 1 10 10 TYR H H 1 7.918 0.00 . . . . . . . 10 TYR HN . 51846 1 85 . 1 . 1 10 10 TYR HA H 1 4.297 0.00 . . . . . . . 10 TYR HA . 51846 1 86 . 1 . 1 10 10 TYR HB2 H 1 2.928 0.00 . . . . . . . 10 TYR HB2 . 51846 1 87 . 1 . 1 10 10 TYR HB3 H 1 2.690 0.00 . . . . . . . 10 TYR HB3 . 51846 1 88 . 1 . 1 10 10 TYR HD1 H 1 6.970 0.00 . . . . . . . 10 TYR HD1 . 51846 1 89 . 1 . 1 10 10 TYR HD2 H 1 6.790 0.18 . . . . . . . 10 TYR HD2 . 51846 1 90 . 1 . 1 10 10 TYR HE2 H 1 6.970 0.00 . . . . . . . 10 TYR HE2 . 51846 1 91 . 1 . 1 10 10 TYR CA C 13 56.678 0.00 . . . . . . . 10 TYR CA . 51846 1 92 . 1 . 1 10 10 TYR CB C 13 38.149 0.00 . . . . . . . 10 TYR CB . 51846 1 93 . 1 . 1 10 10 TYR N N 15 117.456 0.00 . . . . . . . 10 TYR N . 51846 1 94 . 1 . 1 11 11 GLN H H 1 7.911 0.00 . . . . . . . 11 GLN HN . 51846 1 95 . 1 . 1 11 11 GLN HA H 1 4.160 0.00 . . . . . . . 11 GLN HA . 51846 1 96 . 1 . 1 11 11 GLN HB2 H 1 1.875 0.00 . . . . . . . 11 GLN HB2 . 51846 1 97 . 1 . 1 11 11 GLN HB3 H 1 1.752 0.00 . . . . . . . 11 GLN HB3 . 51846 1 98 . 1 . 1 11 11 GLN HG2 H 1 2.121 0.02 . . . . . . . 11 GLN HG2 . 51846 1 99 . 1 . 1 11 11 GLN HG3 H 1 2.095 0.02 . . . . . . . 11 GLN HG3 . 51846 1 100 . 1 . 1 11 11 GLN HE21 H 1 7.295 0.00 . . . . . . . 11 GLN HE21 . 51846 1 101 . 1 . 1 11 11 GLN HE22 H 1 6.829 0.00 . . . . . . . 11 GLN HE22 . 51846 1 102 . 1 . 1 11 11 GLN CA C 13 54.296 0.00 . . . . . . . 11 GLN CA . 51846 1 103 . 1 . 1 11 11 GLN N N 15 116.973 0.00 . . . . . . . 11 GLN N . 51846 1 104 . 1 . 1 11 11 GLN NE2 N 15 109.433 0.04 . . . . . . . 11 GLN NE2 . 51846 1 105 . 1 . 1 12 12 ARG H H 1 7.979 0.07 . . . . . . . 12 ARG HN . 51846 1 106 . 1 . 1 12 12 ARG HA H 1 4.195 0.00 . . . . . . . 12 ARG HA . 51846 1 107 . 1 . 1 12 12 ARG HB2 H 1 1.671 0.04 . . . . . . . 12 ARG HB2 . 51846 1 108 . 1 . 1 12 12 ARG HB3 H 1 1.653 0.00 . . . . . . . 12 ARG HB3 . 51846 1 109 . 1 . 1 12 12 ARG HG2 H 1 1.499 0.01 . . . . . . . 12 ARG HG2 . 51846 1 110 . 1 . 1 12 12 ARG HG3 H 1 1.436 0.01 . . . . . . . 12 ARG HG3 . 51846 1 111 . 1 . 1 12 12 ARG HD2 H 1 3.068 0.00 . . . . . . . 12 ARG HD2 . 51846 1 112 . 1 . 1 12 12 ARG HD3 H 1 3.066 0.00 . . . . . . . 12 ARG HD3 . 51846 1 113 . 1 . 1 12 12 ARG HH21 H 1 7.289 0.00 . . . . . . . 12 ARG HH21 . 51846 1 114 . 1 . 1 12 12 ARG CA C 13 54.673 0.00 . . . . . . . 12 ARG CA . 51846 1 115 . 1 . 1 12 12 ARG CB C 13 30.962 0.00 . . . . . . . 12 ARG CB . 51846 1 116 . 1 . 1 12 12 ARG N N 15 118.439 0.00 . . . . . . . 12 ARG N . 51846 1 117 . 1 . 1 13 13 HIS H H 1 8.178 0.08 . . . . . . . 13 HIS HN . 51846 1 118 . 1 . 1 13 13 HIS HA H 1 4.552 0.00 . . . . . . . 13 HIS HA . 51846 1 119 . 1 . 1 13 13 HIS HB2 H 1 3.069 0.00 . . . . . . . 13 HIS HB2 . 51846 1 120 . 1 . 1 13 13 HIS HB3 H 1 2.942 0.00 . . . . . . . 13 HIS HB3 . 51846 1 121 . 1 . 1 13 13 HIS HD2 H 1 7.486 0.01 . . . . . . . 13 HIS HD2 . 51846 1 122 . 1 . 1 13 13 HIS HE2 H 1 7.782 0.00 . . . . . . . 13 HIS HE2 . 51846 1 123 . 1 . 1 13 13 HIS CA C 13 53.836 0.00 . . . . . . . 13 HIS CA . 51846 1 124 . 1 . 1 13 13 HIS N N 15 117.282 0.00 . . . . . . . 13 HIS N . 51846 1 125 . 1 . 1 14 14 GLN H H 1 8.111 0.00 . . . . . . . 14 GLN HN . 51846 1 126 . 1 . 1 14 14 GLN HA H 1 4.194 0.01 . . . . . . . 14 GLN HA . 51846 1 127 . 1 . 1 14 14 GLN HB2 H 1 1.853 0.05 . . . . . . . 14 GLN HB2 . 51846 1 128 . 1 . 1 14 14 GLN HB3 H 1 1.755 0.01 . . . . . . . 14 GLN HB3 . 51846 1 129 . 1 . 1 14 14 GLN HG2 H 1 2.098 0.01 . . . . . . . 14 GLN HG2 . 51846 1 130 . 1 . 1 14 14 GLN HE21 H 1 7.283 0.00 . . . . . . . 14 GLN HE21 . 51846 1 131 . 1 . 1 14 14 GLN HE22 H 1 6.830 0.00 . . . . . . . 14 GLN HE22 . 51846 1 132 . 1 . 1 14 14 GLN CA C 13 54.686 0.00 . . . . . . . 14 GLN CA . 51846 1 133 . 1 . 1 14 14 GLN N N 15 118.876 0.00 . . . . . . . 14 GLN N . 51846 1 134 . 1 . 1 14 14 GLN NE2 N 15 109.292 0.01 . . . . . . . 14 GLN NE2 . 51846 1 135 . 1 . 1 15 15 ARG H H 1 8.130 0.00 . . . . . . . 15 ARG HN . 51846 1 136 . 1 . 1 15 15 ARG HA H 1 4.160 0.00 . . . . . . . 15 ARG HA . 51846 1 137 . 1 . 1 15 15 ARG HB2 H 1 1.708 0.04 . . . . . . . 15 ARG HB2 . 51846 1 138 . 1 . 1 15 15 ARG HB3 H 1 1.666 0.00 . . . . . . . 15 ARG HB3 . 51846 1 139 . 1 . 1 15 15 ARG HG2 H 1 1.522 0.00 . . . . . . . 15 ARG HG2 . 51846 1 140 . 1 . 1 15 15 ARG HG3 H 1 1.453 0.01 . . . . . . . 15 ARG HG3 . 51846 1 141 . 1 . 1 15 15 ARG HD2 H 1 3.075 0.00 . . . . . . . 15 ARG HD2 . 51846 1 142 . 1 . 1 15 15 ARG CA C 13 54.379 0.00 . . . . . . . 15 ARG CA . 51846 1 143 . 1 . 1 15 15 ARG N N 15 119.157 0.00 . . . . . . . 15 ARG N . 51846 1 stop_ save_