################################### # 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 51844 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MEG 2.1 isoform 1 A' _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' . . . 51844 1 2 '2D 1H-13C HSQC' . . . 51844 1 3 '2D 1H-1H NOESY' . . . 51844 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 . . 51844 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 ASP H H 1 8.214 0.00 . 1 . . . . . 1 ASP HN . 51844 1 2 . 1 . 1 1 1 ASP HA H 1 4.563 0.00 . 1 . . . . . 1 ASP HA . 51844 1 3 . 1 . 1 1 1 ASP HB2 H 1 2.674 0.00 . 1 . . . . . 1 ASP HB2 . 51844 1 4 . 1 . 1 1 1 ASP HB3 H 1 2.648 0.00 . 1 . . . . . 1 ASP HB3 . 51844 1 5 . 1 . 1 1 1 ASP CA C 13 51.664 0.00 . 1 . . . . . 1 ASP CA . 51844 1 6 . 1 . 1 1 1 ASP CB C 13 37.844 0.00 . 1 . . . . . 1 ASP CB . 51844 1 7 . 1 . 1 1 1 ASP N N 15 123.395 0.00 . 1 . . . . . 1 ASP N . 51844 1 8 . 1 . 1 2 2 ILE H H 1 7.633 0.01 . 1 . . . . . 2 ILE HN . 51844 1 9 . 1 . 1 2 2 ILE HA H 1 4.105 0.00 . 1 . . . . . 2 ILE HA . 51844 1 10 . 1 . 1 2 2 ILE HB H 1 1.675 0.00 . 1 . . . . . 2 ILE HB . 51844 1 11 . 1 . 1 2 2 ILE HG12 H 1 1.356 0.00 . 1 . . . . . 2 ILE HG12 . 51844 1 12 . 1 . 1 2 2 ILE HG13 H 1 1.006 0.00 . 1 . . . . . 2 ILE HG13 . 51844 1 13 . 1 . 1 2 2 ILE HD11 H 1 0.769 0.00 . 1 . . . . . 2 ILE HD1 . 51844 1 14 . 1 . 1 2 2 ILE HD12 H 1 0.769 0.00 . 1 . . . . . 2 ILE HD1 . 51844 1 15 . 1 . 1 2 2 ILE HD13 H 1 0.769 0.00 . 1 . . . . . 2 ILE HD1 . 51844 1 16 . 1 . 1 2 2 ILE CA C 13 59.106 0.00 . 1 . . . . . 2 ILE CA . 51844 1 17 . 1 . 1 2 2 ILE CG1 C 13 26.258 0.00 . 1 . . . . . 2 ILE CG1 . 51844 1 18 . 1 . 1 2 2 ILE CD1 C 13 13.297 0.00 . 1 . . . . . 2 ILE CD1 . 51844 1 19 . 1 . 1 2 2 ILE N N 15 115.301 0.00 . 1 . . . . . 2 ILE N . 51844 1 20 . 1 . 1 3 3 ASN H H 1 8.083 0.00 . 1 . . . . . 3 ASN HN . 51844 1 21 . 1 . 1 3 3 ASN HA H 1 4.373 0.00 . 1 . . . . . 3 ASN HA . 51844 1 22 . 1 . 1 3 3 ASN HB2 H 1 2.739 0.00 . 1 . . . . . 3 ASN HB2 . 51844 1 23 . 1 . 1 3 3 ASN CA C 13 57.190 0.00 . 1 . . . . . 3 ASN CA . 51844 1 24 . 1 . 1 3 3 ASN CB C 13 40.944 0.00 . 1 . . . . . 3 ASN CB . 51844 1 25 . 1 . 1 3 3 ASN N N 15 119.269 0.00 . 1 . . . . . 3 ASN N . 51844 1 26 . 1 . 1 4 4 ASP H H 1 8.087 0.00 . 1 . . . . . 4 ASP HN . 51844 1 27 . 1 . 1 4 4 ASP HA H 1 3.948 0.00 . 1 . . . . . 4 ASP HA . 51844 1 28 . 1 . 1 4 4 ASP HB2 H 1 2.680 0.01 . 1 . . . . . 4 ASP HB2 . 51844 1 29 . 1 . 1 4 4 ASP HB3 H 1 2.735 0.00 . 1 . . . . . 4 ASP HB3 . 51844 1 30 . 1 . 1 4 4 ASP N N 15 117.212 0.00 . 1 . . . . . 4 ASP N . 51844 1 31 . 1 . 1 5 5 ILE H H 1 7.644 0.01 . 1 . . . . . 5 ILE HN . 51844 1 32 . 1 . 1 5 5 ILE HA H 1 4.210 0.00 . 1 . . . . . 5 ILE HA . 51844 1 33 . 1 . 1 5 5 ILE HD11 H 1 0.770 0.00 . 1 . . . . . 5 ILE HD1 . 51844 1 34 . 1 . 1 5 5 ILE HD12 H 1 0.770 0.00 . 1 . . . . . 5 ILE HD1 . 51844 1 35 . 1 . 1 5 5 ILE HD13 H 1 0.770 0.00 . 1 . . . . . 5 ILE HD1 . 51844 1 36 . 1 . 1 5 5 ILE CA C 13 60.321 0.00 . 1 . . . . . 5 ILE CA . 51844 1 37 . 1 . 1 5 5 ILE CD1 C 13 17.446 0.00 . 1 . . . . . 5 ILE CD1 . 51844 1 38 . 1 . 1 5 5 ILE N N 15 115.487 0.00 . 1 . . . . . 5 ILE N . 51844 1 39 . 1 . 1 6 6 THR H H 1 7.846 0.00 . 1 . . . . . 6 THR HN . 51844 1 40 . 1 . 1 6 6 THR HA H 1 4.411 0.00 . 1 . . . . . 6 THR HA . 51844 1 41 . 1 . 1 6 6 THR HB H 1 3.954 0.01 . 1 . . . . . 6 THR HB . 51844 1 42 . 1 . 1 6 6 THR HG21 H 1 1.007 0.00 . 1 . . . . . 6 THR HG . 51844 1 43 . 1 . 1 6 6 THR HG22 H 1 1.007 0.00 . 1 . . . . . 6 THR HG . 51844 1 44 . 1 . 1 6 6 THR HG23 H 1 1.007 0.00 . 1 . . . . . 6 THR HG . 51844 1 45 . 1 . 1 6 6 THR CA C 13 56.916 0.00 . 1 . . . . . 6 THR CA . 51844 1 46 . 1 . 1 6 6 THR CB C 13 68.738 0.00 . 1 . . . . . 6 THR CB . 51844 1 47 . 1 . 1 6 6 THR CG2 C 13 21.757 0.00 . 1 . . . . . 6 THR CG . 51844 1 48 . 1 . 1 6 6 THR N N 15 117.179 0.00 . 1 . . . . . 6 THR N . 51844 1 49 . 1 . 1 7 7 CYS H H 1 8.202 0.00 . 1 . . . . . 7 CYS HN . 51844 1 50 . 1 . 1 7 7 CYS HA H 1 4.507 0.00 . 1 . . . . . 7 CYS HA . 51844 1 51 . 1 . 1 7 7 CYS HB2 H 1 2.733 0.00 . 1 . . . . . 7 CYS HB2 . 51844 1 52 . 1 . 1 7 7 CYS CA C 13 51.908 0.00 . 1 . . . . . 7 CYS CA . 51844 1 53 . 1 . 1 7 7 CYS N N 15 119.429 0.00 . 1 . . . . . 7 CYS N . 51844 1 54 . 1 . 1 8 8 ASN H H 1 8.084 0.00 . 1 . . . . . 8 ASN HN . 51844 1 55 . 1 . 1 8 8 ASN HA H 1 4.524 0.00 . 1 . . . . . 8 ASN HA . 51844 1 56 . 1 . 1 8 8 ASN HB2 H 1 2.737 0.00 . 1 . . . . . 8 ASN HB2 . 51844 1 57 . 1 . 1 8 8 ASN CA C 13 51.822 0.00 . 1 . . . . . 8 ASN CA . 51844 1 58 . 1 . 1 8 8 ASN CB C 13 40.944 0.00 . 1 . . . . . 8 ASN CB . 51844 1 59 . 1 . 1 8 8 ASN N N 15 119.269 0.00 . 1 . . . . . 8 ASN N . 51844 1 60 . 1 . 1 9 9 LYS H H 1 7.748 0.00 . 1 . . . . . 9 LYS HN . 51844 1 61 . 1 . 1 9 9 LYS HA H 1 4.121 0.00 . 1 . . . . . 9 LYS HA . 51844 1 62 . 1 . 1 9 9 LYS HB2 H 1 1.672 0.00 . 1 . . . . . 9 LYS HB2 . 51844 1 63 . 1 . 1 9 9 LYS HB3 H 1 1.511 0.01 . 1 . . . . . 9 LYS HB3 . 51844 1 64 . 1 . 1 9 9 LYS HG2 H 1 1.287 0.00 . 1 . . . . . 9 LYS HG2 . 51844 1 65 . 1 . 1 9 9 LYS HG3 H 1 1.246 0.00 . 1 . . . . . 9 LYS HG3 . 51844 1 66 . 1 . 1 9 9 LYS CA C 13 54.314 0.00 . 1 . . . . . 9 LYS CA . 51844 1 67 . 1 . 1 9 9 LYS CB C 13 33.206 0.00 . 1 . . . . . 9 LYS CB . 51844 1 68 . 1 . 1 9 9 LYS CG C 13 24.388 0.02 . 1 . . . . . 9 LYS CG . 51844 1 69 . 1 . 1 9 9 LYS N N 15 117.263 0.00 . 1 . . . . . 9 LYS N . 51844 1 70 . 1 . 1 10 10 THR H H 1 7.771 0.00 . 1 . . . . . 10 THR HN . 51844 1 71 . 1 . 1 10 10 THR HA H 1 4.518 0.01 . 1 . . . . . 10 THR HA . 51844 1 72 . 1 . 1 10 10 THR HB H 1 3.948 0.01 . 1 . . . . . 10 THR HB . 51844 1 73 . 1 . 1 10 10 THR HG21 H 1 1.009 0.00 . 1 . . . . . 10 THR HG . 51844 1 74 . 1 . 1 10 10 THR HG22 H 1 1.009 0.00 . 1 . . . . . 10 THR HG . 51844 1 75 . 1 . 1 10 10 THR HG23 H 1 1.009 0.00 . 1 . . . . . 10 THR HG . 51844 1 76 . 1 . 1 10 10 THR CA C 13 51.833 0.00 . 1 . . . . . 10 THR CA . 51844 1 77 . 1 . 1 10 10 THR CB C 13 68.738 0.00 . 1 . . . . . 10 THR CB . 51844 1 78 . 1 . 1 10 10 THR CG2 C 13 21.757 0.00 . 1 . . . . . 10 THR CG . 51844 1 79 . 1 . 1 10 10 THR N N 15 113.811 0.00 . 1 . . . . . 10 THR N . 51844 1 80 . 1 . 1 11 11 VAL H H 1 7.672 0.00 . 1 . . . . . 11 VAL HN . 51844 1 81 . 1 . 1 11 11 VAL HA H 1 4.169 0.00 . 1 . . . . . 11 VAL HA . 51844 1 82 . 1 . 1 11 11 VAL HB H 1 1.771 0.00 . 1 . . . . . 11 VAL HB . 51844 1 83 . 1 . 1 11 11 VAL HG21 H 1 0.786 0.01 . 1 . . . . . 11 VAL HG2 . 51844 1 84 . 1 . 1 11 11 VAL HG22 H 1 0.786 0.01 . 1 . . . . . 11 VAL HG2 . 51844 1 85 . 1 . 1 11 11 VAL HG23 H 1 0.786 0.01 . 1 . . . . . 11 VAL HG2 . 51844 1 86 . 1 . 1 11 11 VAL CA C 13 59.503 0.00 . 1 . . . . . 11 VAL CA . 51844 1 87 . 1 . 1 11 11 VAL N N 15 115.640 0.00 . 1 . . . . . 11 VAL N . 51844 1 88 . 1 . 1 12 12 CYS H H 1 7.770 0.00 . 1 . . . . . 12 CYS HN . 51844 1 89 . 1 . 1 12 12 CYS HA H 1 4.216 0.00 . 1 . . . . . 12 CYS HA . 51844 1 90 . 1 . 1 12 12 CYS CA C 13 59.412 0.00 . 1 . . . . . 12 CYS CA . 51844 1 91 . 1 . 1 12 12 CYS N N 15 117.293 0.00 . 1 . . . . . 12 CYS N . 51844 1 92 . 1 . 1 13 13 CYS H H 1 8.139 0.00 . 1 . . . . . 13 CYS HN . 51844 1 93 . 1 . 1 13 13 CYS HA H 1 4.360 0.00 . 1 . . . . . 13 CYS HA . 51844 1 94 . 1 . 1 13 13 CYS HB2 H 1 2.741 0.00 . 1 . . . . . 13 CYS HB2 . 51844 1 95 . 1 . 1 13 13 CYS CA C 13 59.663 0.00 . 1 . . . . . 13 CYS CA . 51844 1 96 . 1 . 1 13 13 CYS N N 15 116.961 0.00 . 1 . . . . . 13 CYS N . 51844 1 97 . 1 . 1 14 14 ALA H H 1 8.141 0.00 . 1 . . . . . 14 ALA HN . 51844 1 98 . 1 . 1 14 14 ALA HA H 1 4.293 0.01 . 1 . . . . . 14 ALA HA . 51844 1 99 . 1 . 1 14 14 ALA HB1 H 1 1.202 0.00 . 1 . . . . . 14 ALA HB . 51844 1 100 . 1 . 1 14 14 ALA HB2 H 1 1.202 0.00 . 1 . . . . . 14 ALA HB . 51844 1 101 . 1 . 1 14 14 ALA HB3 H 1 1.202 0.00 . 1 . . . . . 14 ALA HB . 51844 1 102 . 1 . 1 14 14 ALA CA C 13 50.682 0.00 . 1 . . . . . 14 ALA CA . 51844 1 103 . 1 . 1 14 14 ALA CB C 13 20.212 0.00 . 1 . . . . . 14 ALA CB . 51844 1 104 . 1 . 1 14 14 ALA N N 15 116.986 0.00 . 1 . . . . . 14 ALA N . 51844 1 105 . 1 . 1 15 15 SER H H 1 7.980 0.01 . 1 . . . . . 15 SER HN . 51844 1 106 . 1 . 1 15 15 SER HA H 1 4.279 0.01 . 1 . . . . . 15 SER HA . 51844 1 107 . 1 . 1 15 15 SER HB2 H 1 3.605 0.00 . 1 . . . . . 15 SER HB2 . 51844 1 108 . 1 . 1 15 15 SER HB3 H 1 3.540 0.00 . 1 . . . . . 15 SER HB3 . 51844 1 109 . 1 . 1 15 15 SER CA C 13 57.089 0.00 . 1 . . . . . 15 SER CA . 51844 1 110 . 1 . 1 15 15 SER N N 15 112.339 0.00 . 1 . . . . . 15 SER N . 51844 1 111 . 1 . 1 16 16 GLU H H 1 8.010 0.00 . 1 . . . . . 16 GLU HN . 51844 1 112 . 1 . 1 16 16 GLU HA H 1 4.220 0.00 . 1 . . . . . 16 GLU HA . 51844 1 113 . 1 . 1 16 16 GLU HB2 H 1 1.737 0.00 . 1 . . . . . 16 GLU HB2 . 51844 1 114 . 1 . 1 16 16 GLU HB3 H 1 1.911 0.00 . 1 . . . . . 16 GLU HB3 . 51844 1 115 . 1 . 1 16 16 GLU HG2 H 1 2.222 0.00 . 1 . . . . . 16 GLU HG2 . 51844 1 116 . 1 . 1 16 16 GLU CA C 13 54.324 0.00 . 1 . . . . . 16 GLU CA . 51844 1 117 . 1 . 1 16 16 GLU CB C 13 29.060 0.00 . 1 . . . . . 16 GLU CB . 51844 1 118 . 1 . 1 16 16 GLU CG C 13 31.988 0.00 . 1 . . . . . 16 GLU CG . 51844 1 119 . 1 . 1 16 16 GLU N N 15 118.531 0.00 . 1 . . . . . 16 GLU N . 51844 1 120 . 1 . 1 17 17 ASP H H 1 8.140 0.00 . 1 . . . . . 17 ASP HN . 51844 1 121 . 1 . 1 17 17 ASP HA H 1 4.472 0.00 . 1 . . . . . 17 ASP HA . 51844 1 122 . 1 . 1 17 17 ASP HB2 H 1 2.702 0.00 . 1 . . . . . 17 ASP HB2 . 51844 1 123 . 1 . 1 17 17 ASP HB3 H 1 2.677 0.00 . 1 . . . . . 17 ASP HB3 . 51844 1 124 . 1 . 1 17 17 ASP CA C 13 51.963 0.00 . 1 . . . . . 17 ASP CA . 51844 1 125 . 1 . 1 17 17 ASP N N 15 116.921 0.00 . 1 . . . . . 17 ASP N . 51844 1 126 . 1 . 1 18 18 GLY H H 1 7.991 0.00 . 1 . . . . . 18 GLY HN . 51844 1 127 . 1 . 1 18 18 GLY HA2 H 1 3.690 0.00 . 1 . . . . . 18 GLY HA2 . 51844 1 128 . 1 . 1 18 18 GLY HA3 H 1 3.690 0.00 . 1 . . . . . 18 GLY HA3 . 51844 1 129 . 1 . 1 18 18 GLY CA C 13 44.611 0.00 . 1 . . . . . 18 GLY CA . 51844 1 130 . 1 . 1 18 18 GLY N N 15 105.845 0.00 . 1 . . . . . 18 GLY N . 51844 1 131 . 1 . 1 19 19 LYS H H 1 7.748 0.00 . 1 . . . . . 19 LYS HN . 51844 1 132 . 1 . 1 19 19 LYS HA H 1 4.121 0.00 . 1 . . . . . 19 LYS HA . 51844 1 133 . 1 . 1 19 19 LYS HB2 H 1 1.670 0.00 . 1 . . . . . 19 LYS HB2 . 51844 1 134 . 1 . 1 19 19 LYS HB3 H 1 1.517 0.00 . 1 . . . . . 19 LYS HB3 . 51844 1 135 . 1 . 1 19 19 LYS HG2 H 1 1.287 0.00 . 1 . . . . . 19 LYS HG2 . 51844 1 136 . 1 . 1 19 19 LYS HG3 H 1 1.246 0.00 . 1 . . . . . 19 LYS HG3 . 51844 1 137 . 1 . 1 19 19 LYS CA C 13 54.314 0.00 . 1 . . . . . 19 LYS CA . 51844 1 138 . 1 . 1 19 19 LYS CB C 13 33.206 0.00 . 1 . . . . . 19 LYS CB . 51844 1 139 . 1 . 1 19 19 LYS CG C 13 24.406 0.04 . 1 . . . . . 19 LYS CG . 51844 1 140 . 1 . 1 19 19 LYS N N 15 117.263 0.00 . 1 . . . . . 19 LYS N . 51844 1 stop_ save_