################################### # 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 51837 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MEG 2.1 isoform 1 B' _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' . . . 51837 1 2 '2D 1H-13C HSQC' . . . 51837 1 3 '2D 1H-1H NOESY' . . . 51837 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 . . 51837 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 GLY H H 1 8.121 0.002 . . . . . . . 1 GLY HN . 51837 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.672 0.001 . . . . . . . 1 GLY HA3 . 51837 1 3 . 1 . 1 1 1 GLY CA C 13 44.321 0.000 . . . . . . . 1 GLY CA . 51837 1 4 . 1 . 1 1 1 GLY N N 15 111.021 0.000 . . . . . . . 1 GLY N . 51837 1 5 . 1 . 1 2 2 LYS H H 1 7.974 0.002 . . . . . . . 2 LYS HN . 51837 1 6 . 1 . 1 2 2 LYS HA H 1 4.234 0.003 . . . . . . . 2 LYS HA . 51837 1 7 . 1 . 1 2 2 LYS HB2 H 1 1.649 0.004 . . . . . . . 2 LYS HB2 . 51837 1 8 . 1 . 1 2 2 LYS HB3 H 1 1.509 0.000 . . . . . . . 2 LYS HB3 . 51837 1 9 . 1 . 1 2 2 LYS HG2 H 1 1.280 0.002 . . . . . . . 2 LYS HG2 . 51837 1 10 . 1 . 1 2 2 LYS HD2 H 1 1.496 0.002 . . . . . . . 2 LYS HD2 . 51837 1 11 . 1 . 1 2 2 LYS CA C 13 54.459 0.000 . . . . . . . 2 LYS CA . 51837 1 12 . 1 . 1 2 2 LYS CB C 13 33.333 0.005 . . . . . . . 2 LYS CB . 51837 1 13 . 1 . 1 2 2 LYS CG C 13 24.318 0.000 . . . . . . . 2 LYS CG . 51837 1 14 . 1 . 1 2 2 LYS CD C 13 28.710 0.000 . . . . . . . 2 LYS CD . 51837 1 15 . 1 . 1 2 2 LYS N N 15 117.635 0.000 . . . . . . . 2 LYS N . 51837 1 16 . 1 . 1 3 3 LYS H H 1 7.997 0.004 . . . . . . . 3 LYS HN . 51837 1 17 . 1 . 1 3 3 LYS HA H 1 4.195 0.003 . . . . . . . 3 LYS HA . 51837 1 18 . 1 . 1 3 3 LYS HB2 H 1 1.655 0.002 . . . . . . . 3 LYS HB2 . 51837 1 19 . 1 . 1 3 3 LYS HB3 H 1 1.509 0.000 . . . . . . . 3 LYS HB3 . 51837 1 20 . 1 . 1 3 3 LYS HG2 H 1 1.285 0.006 . . . . . . . 3 LYS HG2 . 51837 1 21 . 1 . 1 3 3 LYS HD2 H 1 1.501 0.008 . . . . . . . 3 LYS HD2 . 51837 1 22 . 1 . 1 3 3 LYS CA C 13 54.556 0.000 . . . . . . . 3 LYS CA . 51837 1 23 . 1 . 1 3 3 LYS CB C 13 33.333 0.005 . . . . . . . 3 LYS CB . 51837 1 24 . 1 . 1 3 3 LYS CG C 13 24.318 0.000 . . . . . . . 3 LYS CG . 51837 1 25 . 1 . 1 3 3 LYS CD C 13 28.710 0.000 . . . . . . . 3 LYS CD . 51837 1 26 . 1 . 1 3 3 LYS N N 15 118.322 0.000 . . . . . . . 3 LYS N . 51837 1 27 . 1 . 1 4 4 GLY H H 1 8.073 0.002 . . . . . . . 4 GLY HN . 51837 1 28 . 1 . 1 4 4 GLY HA2 H 1 3.756 0.001 . . . . . . . 4 GLY HA2 . 51837 1 29 . 1 . 1 4 4 GLY HA3 H 1 3.720 0.001 . . . . . . . 4 GLY HA3 . 51837 1 30 . 1 . 1 4 4 GLY CA C 13 44.093 0.002 . . . . . . . 4 GLY CA . 51837 1 31 . 1 . 1 4 4 GLY N N 15 106.049 0.000 . . . . . . . 4 GLY N . 51837 1 32 . 1 . 1 5 5 SER H H 1 7.919 0.002 . . . . . . . 5 SER HN . 51837 1 33 . 1 . 1 5 5 SER HA H 1 4.321 0.003 . . . . . . . 5 SER HA . 51837 1 34 . 1 . 1 5 5 SER HB2 H 1 3.568 0.003 . . . . . . . 5 SER HB2 . 51837 1 35 . 1 . 1 5 5 SER HB3 H 1 3.535 0.006 . . . . . . . 5 SER HB3 . 51837 1 36 . 1 . 1 5 5 SER CA C 13 56.851 0.000 . . . . . . . 5 SER CA . 51837 1 37 . 1 . 1 5 5 SER CB C 13 63.849 0.010 . . . . . . . 5 SER CB . 51837 1 38 . 1 . 1 5 5 SER N N 15 112.991 0.000 . . . . . . . 5 SER N . 51837 1 39 . 1 . 1 6 6 LEU H H 1 8.072 0.002 . . . . . . . 6 LEU HN . 51837 1 40 . 1 . 1 6 6 LEU HA H 1 4.289 0.002 . . . . . . . 6 LEU HA . 51837 1 41 . 1 . 1 6 6 LEU HB3 H 1 1.475 0.006 . . . . . . . 6 LEU HB3 . 51837 1 42 . 1 . 1 6 6 LEU HG H 1 1.589 0.003 . . . . . . . 6 LEU HG . 51837 1 43 . 1 . 1 6 6 LEU HD11 H 1 0.850 0.003 . . . . . . . 6 LEU HD1 . 51837 1 44 . 1 . 1 6 6 LEU HD12 H 1 0.850 0.003 . . . . . . . 6 LEU HD1 . 51837 1 45 . 1 . 1 6 6 LEU HD13 H 1 0.850 0.003 . . . . . . . 6 LEU HD1 . 51837 1 46 . 1 . 1 6 6 LEU HD21 H 1 0.810 0.002 . . . . . . . 6 LEU HD2 . 51837 1 47 . 1 . 1 6 6 LEU HD22 H 1 0.810 0.002 . . . . . . . 6 LEU HD2 . 51837 1 48 . 1 . 1 6 6 LEU HD23 H 1 0.810 0.002 . . . . . . . 6 LEU HD2 . 51837 1 49 . 1 . 1 6 6 LEU CA C 13 53.366 0.000 . . . . . . . 6 LEU CA . 51837 1 50 . 1 . 1 6 6 LEU CB C 13 42.470 0.000 . . . . . . . 6 LEU CB . 51837 1 51 . 1 . 1 6 6 LEU CG C 13 26.236 0.000 . . . . . . . 6 LEU CG . 51837 1 52 . 1 . 1 6 6 LEU CD1 C 13 25.214 0.000 . . . . . . . 6 LEU CD1 . 51837 1 53 . 1 . 1 6 6 LEU CD2 C 13 23.616 0.000 . . . . . . . 6 LEU CD2 . 51837 1 54 . 1 . 1 6 6 LEU N N 15 120.236 0.000 . . . . . . . 6 LEU N . 51837 1 55 . 1 . 1 7 7 CYS H H 1 8.034 0.002 . . . . . . . 7 CYS HN . 51837 1 56 . 1 . 1 7 7 CYS HA H 1 4.371 0.004 . . . . . . . 7 CYS HA . 51837 1 57 . 1 . 1 7 7 CYS HB2 H 1 2.741 0.007 . . . . . . . 7 CYS HB2 . 51837 1 58 . 1 . 1 7 7 CYS HB3 H 1 2.678 0.002 . . . . . . . 7 CYS HB3 . 51837 1 59 . 1 . 1 7 7 CYS CA C 13 57.165 0.000 . . . . . . . 7 CYS CA . 51837 1 60 . 1 . 1 7 7 CYS CB C 13 40.938 0.000 . . . . . . . 7 CYS CB . 51837 1 61 . 1 . 1 7 7 CYS N N 15 116.188 0.000 . . . . . . . 7 CYS N . 51837 1 62 . 1 . 1 8 8 CYS H H 1 8.101 0.003 . . . . . . . 8 CYS HN . 51837 1 63 . 1 . 1 8 8 CYS HA H 1 4.370 0.004 . . . . . . . 8 CYS HA . 51837 1 64 . 1 . 1 8 8 CYS HB2 H 1 2.746 0.007 . . . . . . . 8 CYS HB2 . 51837 1 65 . 1 . 1 8 8 CYS HB3 H 1 2.696 0.003 . . . . . . . 8 CYS HB3 . 51837 1 66 . 1 . 1 8 8 CYS CA C 13 57.165 0.000 . . . . . . . 8 CYS CA . 51837 1 67 . 1 . 1 8 8 CYS CB C 13 40.938 0.000 . . . . . . . 8 CYS CB . 51837 1 68 . 1 . 1 8 8 CYS N N 15 118.102 0.000 . . . . . . . 8 CYS N . 51837 1 69 . 1 . 1 9 9 GLU H H 1 8.062 0.002 . . . . . . . 9 GLU HN . 51837 1 70 . 1 . 1 9 9 GLU HA H 1 4.241 0.003 . . . . . . . 9 GLU HA . 51837 1 71 . 1 . 1 9 9 GLU HB2 H 1 1.878 0.005 . . . . . . . 9 GLU HB2 . 51837 1 72 . 1 . 1 9 9 GLU HB3 H 1 1.731 0.003 . . . . . . . 9 GLU HB3 . 51837 1 73 . 1 . 1 9 9 GLU HG2 H 1 2.228 0.003 . . . . . . . 9 GLU HG2 . 51837 1 74 . 1 . 1 9 9 GLU CA C 13 54.281 0.000 . . . . . . . 9 GLU CA . 51837 1 75 . 1 . 1 9 9 GLU CB C 13 29.321 0.013 . . . . . . . 9 GLU CB . 51837 1 76 . 1 . 1 9 9 GLU CG C 13 32.261 0.000 . . . . . . . 9 GLU CG . 51837 1 77 . 1 . 1 9 9 GLU N N 15 119.191 0.000 . . . . . . . 9 GLU N . 51837 1 78 . 1 . 1 10 10 LYS H H 1 7.953 0.003 . . . . . . . 10 LYS HN . 51837 1 79 . 1 . 1 10 10 LYS HA H 1 4.201 0.000 . . . . . . . 10 LYS HA . 51837 1 80 . 1 . 1 10 10 LYS HB2 H 1 1.646 0.009 . . . . . . . 10 LYS HB2 . 51837 1 81 . 1 . 1 10 10 LYS HB3 H 1 1.509 0.000 . . . . . . . 10 LYS HB3 . 51837 1 82 . 1 . 1 10 10 LYS HG2 H 1 1.279 0.001 . . . . . . . 10 LYS HG2 . 51837 1 83 . 1 . 1 10 10 LYS HD2 H 1 1.494 0.004 . . . . . . . 10 LYS HD2 . 51837 1 84 . 1 . 1 10 10 LYS CA C 13 54.637 0.000 . . . . . . . 10 LYS CA . 51837 1 85 . 1 . 1 10 10 LYS CB C 13 33.333 0.005 . . . . . . . 10 LYS CB . 51837 1 86 . 1 . 1 10 10 LYS CG C 13 24.318 0.000 . . . . . . . 10 LYS CG . 51837 1 87 . 1 . 1 10 10 LYS CD C 13 28.710 0.000 . . . . . . . 10 LYS CD . 51837 1 88 . 1 . 1 10 10 LYS N N 15 117.668 0.000 . . . . . . . 10 LYS N . 51837 1 89 . 1 . 1 11 11 ASP H H 1 8.220 0.001 . . . . . . . 11 ASP HN . 51837 1 90 . 1 . 1 11 11 ASP HA H 1 4.491 0.001 . . . . . . . 11 ASP HA . 51837 1 91 . 1 . 1 11 11 ASP HB2 H 1 2.686 0.000 . . . . . . . 11 ASP HB2 . 51837 1 92 . 1 . 1 11 11 ASP HB3 H 1 2.662 0.002 . . . . . . . 11 ASP HB3 . 51837 1 93 . 1 . 1 11 11 ASP CA C 13 51.764 0.000 . . . . . . . 11 ASP CA . 51837 1 94 . 1 . 1 11 11 ASP CB C 13 41.478 0.000 . . . . . . . 11 ASP CB . 51837 1 95 . 1 . 1 11 11 ASP N N 15 117.757 0.000 . . . . . . . 11 ASP N . 51837 1 96 . 1 . 1 12 12 GLY H H 1 7.971 0.002 . . . . . . . 12 GLY HN . 51837 1 97 . 1 . 1 12 12 GLY HA2 H 1 3.763 0.003 . . . . . . . 12 GLY HA2 . 51837 1 98 . 1 . 1 12 12 GLY HA3 H 1 3.734 0.009 . . . . . . . 12 GLY HA3 . 51837 1 99 . 1 . 1 12 12 GLY CA C 13 44.093 0.002 . . . . . . . 12 GLY CA . 51837 1 100 . 1 . 1 12 12 GLY N N 15 104.988 0.000 . . . . . . . 12 GLY N . 51837 1 101 . 1 . 1 13 13 CYS H H 1 8.130 0.002 . . . . . . . 13 CYS HN . 51837 1 102 . 1 . 1 13 13 CYS HA H 1 4.605 0.002 . . . . . . . 13 CYS HA . 51837 1 103 . 1 . 1 13 13 CYS HB2 H 1 2.746 0.008 . . . . . . . 13 CYS HB2 . 51837 1 104 . 1 . 1 13 13 CYS CA C 13 55.209 0.000 . . . . . . . 13 CYS CA . 51837 1 105 . 1 . 1 13 13 CYS CB C 13 40.938 0.000 . . . . . . . 13 CYS CB . 51837 1 106 . 1 . 1 13 13 CYS N N 15 117.805 0.000 . . . . . . . 13 CYS N . 51837 1 107 . 1 . 1 14 14 PRO HA H 1 4.363 0.003 . . . . . . . 14 PRO HA . 51837 1 108 . 1 . 1 14 14 PRO HB2 H 1 1.994 0.003 . . . . . . . 14 PRO HB2 . 51837 1 109 . 1 . 1 14 14 PRO HB3 H 1 1.832 0.006 . . . . . . . 14 PRO HB3 . 51837 1 110 . 1 . 1 14 14 PRO HG2 H 1 1.856 0.004 . . . . . . . 14 PRO HG2 . 51837 1 111 . 1 . 1 14 14 PRO HG3 H 1 1.797 0.003 . . . . . . . 14 PRO HG3 . 51837 1 112 . 1 . 1 14 14 PRO HD2 H 1 3.528 0.002 . . . . . . . 14 PRO HD2 . 51837 1 113 . 1 . 1 14 14 PRO HD3 H 1 3.667 0.004 . . . . . . . 14 PRO HD3 . 51837 1 114 . 1 . 1 14 14 PRO CA C 13 61.628 0.000 . . . . . . . 14 PRO CA . 51837 1 115 . 1 . 1 14 14 PRO CB C 13 31.150 0.023 . . . . . . . 14 PRO CB . 51837 1 116 . 1 . 1 14 14 PRO CG C 13 26.631 0.019 . . . . . . . 14 PRO CG . 51837 1 117 . 1 . 1 14 14 PRO CD C 13 49.475 0.016 . . . . . . . 14 PRO CD . 51837 1 118 . 1 . 1 15 15 ILE H H 1 7.954 0.006 . . . . . . . 15 ILE HN . 51837 1 119 . 1 . 1 15 15 ILE HA H 1 4.326 0.000 . . . . . . . 15 ILE HA . 51837 1 120 . 1 . 1 15 15 ILE HB H 1 1.723 0.006 . . . . . . . 15 ILE HB . 51837 1 121 . 1 . 1 15 15 ILE HG12 H 1 1.062 0.005 . . . . . . . 15 ILE HG12 . 51837 1 122 . 1 . 1 15 15 ILE HG21 H 1 0.853 0.001 . . . . . . . 15 ILE HG2 . 51837 1 123 . 1 . 1 15 15 ILE HG22 H 1 0.853 0.001 . . . . . . . 15 ILE HG2 . 51837 1 124 . 1 . 1 15 15 ILE HG23 H 1 0.853 0.001 . . . . . . . 15 ILE HG2 . 51837 1 125 . 1 . 1 15 15 ILE HD11 H 1 0.781 0.002 . . . . . . . 15 ILE HD1 . 51837 1 126 . 1 . 1 15 15 ILE HD12 H 1 0.781 0.002 . . . . . . . 15 ILE HD1 . 51837 1 127 . 1 . 1 15 15 ILE HD13 H 1 0.781 0.002 . . . . . . . 15 ILE HD1 . 51837 1 128 . 1 . 1 15 15 ILE CB C 13 38.296 0.000 . . . . . . . 15 ILE CB . 51837 1 129 . 1 . 1 15 15 ILE CG1 C 13 26.225 0.000 . . . . . . . 15 ILE CG1 . 51837 1 130 . 1 . 1 15 15 ILE CG2 C 13 17.230 0.000 . . . . . . . 15 ILE CG2 . 51837 1 131 . 1 . 1 15 15 ILE CD1 C 13 13.053 0.000 . . . . . . . 15 ILE CD1 . 51837 1 132 . 1 . 1 15 15 ILE N N 15 118.286 0.000 . . . . . . . 15 ILE N . 51837 1 133 . 1 . 1 16 16 PRO HA H 1 4.314 0.009 . . . . . . . 16 PRO HA . 51837 1 134 . 1 . 1 16 16 PRO HB2 H 1 1.977 0.062 . . . . . . . 16 PRO HB2 . 51837 1 135 . 1 . 1 16 16 PRO HB3 H 1 1.836 0.002 . . . . . . . 16 PRO HB3 . 51837 1 136 . 1 . 1 16 16 PRO HG2 H 1 1.854 0.002 . . . . . . . 16 PRO HG2 . 51837 1 137 . 1 . 1 16 16 PRO HG3 H 1 1.796 0.004 . . . . . . . 16 PRO HG3 . 51837 1 138 . 1 . 1 16 16 PRO HD2 H 1 3.527 0.001 . . . . . . . 16 PRO HD2 . 51837 1 139 . 1 . 1 16 16 PRO HD3 H 1 3.646 0.010 . . . . . . . 16 PRO HD3 . 51837 1 140 . 1 . 1 16 16 PRO CA C 13 61.893 0.000 . . . . . . . 16 PRO CA . 51837 1 141 . 1 . 1 16 16 PRO CB C 13 31.150 0.023 . . . . . . . 16 PRO CB . 51837 1 142 . 1 . 1 16 16 PRO CG C 13 26.652 0.018 . . . . . . . 16 PRO CG . 51837 1 143 . 1 . 1 16 16 PRO CD C 13 49.475 0.016 . . . . . . . 16 PRO CD . 51837 1 144 . 1 . 1 17 17 SER H H 1 7.703 0.002 . . . . . . . 17 SER HN . 51837 1 145 . 1 . 1 17 17 SER HA H 1 4.107 0.000 . . . . . . . 17 SER HA . 51837 1 146 . 1 . 1 17 17 SER HB2 H 1 3.573 0.001 . . . . . . . 17 SER HB2 . 51837 1 147 . 1 . 1 17 17 SER HB3 H 1 3.525 0.001 . . . . . . . 17 SER HB3 . 51837 1 148 . 1 . 1 17 17 SER CA C 13 57.230 0.000 . . . . . . . 17 SER CA . 51837 1 149 . 1 . 1 17 17 SER CB C 13 63.809 0.030 . . . . . . . 17 SER CB . 51837 1 150 . 1 . 1 17 17 SER N N 15 112.950 0.000 . . . . . . . 17 SER N . 51837 1 stop_ save_