################################### # 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 25523 _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-1H TOCSY' . . . 25523 1 3 '2D 1H-15N HSQC' . . . 25523 1 4 '2D 1H-13C HSQC' . . . 25523 1 5 '2D 1H-13C HSQC aromatic' . . . 25523 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 2 $XEASY . . 25523 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 GLY HA2 H 1 3.825 0.010 . 2 . . . A 1 GLY HA2 . 25523 1 2 . 1 1 1 1 GLY HA3 H 1 3.825 0.010 . 2 . . . A 1 GLY HA3 . 25523 1 3 . 1 1 1 1 GLY CA C 13 44.506 0.100 . 1 . . . A 1 GLY CA . 25523 1 4 . 1 1 2 2 ASN HA H 1 4.812 0.010 . 1 . . . A 2 ASN HA . 25523 1 5 . 1 1 2 2 ASN HB2 H 1 2.801 0.010 . 2 . . . A 2 ASN HB2 . 25523 1 6 . 1 1 2 2 ASN HB3 H 1 2.731 0.010 . 2 . . . A 2 ASN HB3 . 25523 1 7 . 1 1 2 2 ASN HD21 H 1 7.412 0.010 . 2 . . . A 2 ASN HD21 . 25523 1 8 . 1 1 2 2 ASN HD22 H 1 6.649 0.010 . 2 . . . A 2 ASN HD22 . 25523 1 9 . 1 1 2 2 ASN CA C 13 54.129 0.100 . 1 . . . A 2 ASN CA . 25523 1 10 . 1 1 2 2 ASN CB C 13 39.951 0.100 . 1 . . . A 2 ASN CB . 25523 1 11 . 1 1 2 2 ASN ND2 N 15 110.649 0.100 . 1 . . . A 2 ASN ND2 . 25523 1 12 . 1 1 3 3 HIS H H 1 8.419 0.010 . 1 . . . A 3 HIS H . 25523 1 13 . 1 1 3 3 HIS HA H 1 4.487 0.010 . 1 . . . A 3 HIS HA . 25523 1 14 . 1 1 3 3 HIS HB2 H 1 3.122 0.010 . 2 . . . A 3 HIS HB2 . 25523 1 15 . 1 1 3 3 HIS HB3 H 1 3.122 0.010 . 2 . . . A 3 HIS HB3 . 25523 1 16 . 1 1 3 3 HIS HD2 H 1 6.981 0.012 . 1 . . . A 3 HIS HD2 . 25523 1 17 . 1 1 3 3 HIS HE1 H 1 7.854 0.010 . 1 . . . A 3 HIS HE1 . 25523 1 18 . 1 1 3 3 HIS CA C 13 58.720 0.100 . 1 . . . A 3 HIS CA . 25523 1 19 . 1 1 3 3 HIS CB C 13 30.895 0.100 . 1 . . . A 3 HIS CB . 25523 1 20 . 1 1 3 3 HIS CD2 C 13 120.334 0.100 . 1 . . . A 3 HIS CD2 . 25523 1 21 . 1 1 3 3 HIS CE1 C 13 138.559 0.100 . 1 . . . A 3 HIS CE1 . 25523 1 22 . 1 1 3 3 HIS N N 15 120.049 0.100 . 1 . . . A 3 HIS N . 25523 1 23 . 1 1 4 4 TRP H H 1 7.918 0.010 . 1 . . . A 4 TRP H . 25523 1 24 . 1 1 4 4 TRP HA H 1 4.525 0.010 . 1 . . . A 4 TRP HA . 25523 1 25 . 1 1 4 4 TRP HB2 H 1 3.338 0.010 . 2 . . . A 4 TRP HB2 . 25523 1 26 . 1 1 4 4 TRP HB3 H 1 3.338 0.010 . 2 . . . A 4 TRP HB3 . 25523 1 27 . 1 1 4 4 TRP HD1 H 1 7.203 0.010 . 1 . . . A 4 TRP HD1 . 25523 1 28 . 1 1 4 4 TRP HE1 H 1 9.826 0.010 . 1 . . . A 4 TRP HE1 . 25523 1 29 . 1 1 4 4 TRP HE3 H 1 7.554 0.010 . 1 . . . A 4 TRP HE3 . 25523 1 30 . 1 1 4 4 TRP HZ2 H 1 7.433 0.010 . 1 . . . A 4 TRP HZ2 . 25523 1 31 . 1 1 4 4 TRP HZ3 H 1 7.135 0.010 . 1 . . . A 4 TRP HZ3 . 25523 1 32 . 1 1 4 4 TRP HH2 H 1 7.217 0.010 . 1 . . . A 4 TRP HH2 . 25523 1 33 . 1 1 4 4 TRP CA C 13 59.937 0.100 . 1 . . . A 4 TRP CA . 25523 1 34 . 1 1 4 4 TRP CB C 13 30.273 0.100 . 1 . . . A 4 TRP CB . 25523 1 35 . 1 1 4 4 TRP CD1 C 13 127.927 0.100 . 1 . . . A 4 TRP CD1 . 25523 1 36 . 1 1 4 4 TRP CE3 C 13 121.750 0.100 . 1 . . . A 4 TRP CE3 . 25523 1 37 . 1 1 4 4 TRP CZ2 C 13 115.545 0.100 . 1 . . . A 4 TRP CZ2 . 25523 1 38 . 1 1 4 4 TRP CZ3 C 13 123.119 0.100 . 1 . . . A 4 TRP CZ3 . 25523 1 39 . 1 1 4 4 TRP CH2 C 13 125.695 0.100 . 1 . . . A 4 TRP CH2 . 25523 1 40 . 1 1 4 4 TRP N N 15 121.004 0.100 . 1 . . . A 4 TRP N . 25523 1 41 . 1 1 4 4 TRP NE1 N 15 127.859 0.100 . 1 . . . A 4 TRP NE1 . 25523 1 42 . 1 1 5 5 ALA H H 1 8.151 0.010 . 1 . . . A 5 ALA H . 25523 1 43 . 1 1 5 5 ALA HA H 1 4.198 0.010 . 1 . . . A 5 ALA HA . 25523 1 44 . 1 1 5 5 ALA HB1 H 1 1.372 0.010 . 1 . . . A 5 ALA HB1 . 25523 1 45 . 1 1 5 5 ALA HB2 H 1 1.372 0.010 . 1 . . . A 5 ALA HB2 . 25523 1 46 . 1 1 5 5 ALA HB3 H 1 1.372 0.010 . 1 . . . A 5 ALA HB3 . 25523 1 47 . 1 1 5 5 ALA CA C 13 55.160 0.100 . 1 . . . A 5 ALA CA . 25523 1 48 . 1 1 5 5 ALA CB C 13 19.363 0.100 . 1 . . . A 5 ALA CB . 25523 1 49 . 1 1 5 5 ALA N N 15 123.774 0.100 . 1 . . . A 5 ALA N . 25523 1 50 . 1 1 6 6 VAL H H 1 7.683 0.010 . 1 . . . A 6 VAL H . 25523 1 51 . 1 1 6 6 VAL HA H 1 3.865 0.010 . 1 . . . A 6 VAL HA . 25523 1 52 . 1 1 6 6 VAL HB H 1 2.092 0.010 . 1 . . . A 6 VAL HB . 25523 1 53 . 1 1 6 6 VAL HG11 H 1 1.021 0.010 . 1 . . . A 6 VAL HG11 . 25523 1 54 . 1 1 6 6 VAL HG12 H 1 1.021 0.010 . 1 . . . A 6 VAL HG12 . 25523 1 55 . 1 1 6 6 VAL HG13 H 1 1.021 0.010 . 1 . . . A 6 VAL HG13 . 25523 1 56 . 1 1 6 6 VAL HG21 H 1 0.972 0.010 . 1 . . . A 6 VAL HG21 . 25523 1 57 . 1 1 6 6 VAL HG22 H 1 0.972 0.010 . 1 . . . A 6 VAL HG22 . 25523 1 58 . 1 1 6 6 VAL HG23 H 1 0.972 0.010 . 1 . . . A 6 VAL HG23 . 25523 1 59 . 1 1 6 6 VAL CA C 13 65.755 0.100 . 1 . . . A 6 VAL CA . 25523 1 60 . 1 1 6 6 VAL CB C 13 33.183 0.100 . 1 . . . A 6 VAL CB . 25523 1 61 . 1 1 6 6 VAL CG1 C 13 21.987 0.100 . 1 . . . A 6 VAL CG1 . 25523 1 62 . 1 1 6 6 VAL CG2 C 13 21.602 0.100 . 1 . . . A 6 VAL CG2 . 25523 1 63 . 1 1 6 6 VAL N N 15 117.022 0.100 . 1 . . . A 6 VAL N . 25523 1 64 . 1 1 7 7 GLY H H 1 8.163 0.010 . 1 . . . A 7 GLY H . 25523 1 65 . 1 1 7 7 GLY HA2 H 1 3.853 0.010 . 2 . . . A 7 GLY HA2 . 25523 1 66 . 1 1 7 7 GLY HA3 H 1 3.853 0.010 . 2 . . . A 7 GLY HA3 . 25523 1 67 . 1 1 7 7 GLY CA C 13 47.040 0.100 . 1 . . . A 7 GLY CA . 25523 1 68 . 1 1 7 7 GLY N N 15 107.885 0.100 . 1 . . . A 7 GLY N . 25523 1 69 . 1 1 8 8 HIS H H 1 7.918 0.010 . 1 . . . A 8 HIS H . 25523 1 70 . 1 1 8 8 HIS HA H 1 4.537 0.010 . 1 . . . A 8 HIS HA . 25523 1 71 . 1 1 8 8 HIS HB2 H 1 3.209 0.010 . 2 . . . A 8 HIS HB2 . 25523 1 72 . 1 1 8 8 HIS HB3 H 1 3.024 0.010 . 2 . . . A 8 HIS HB3 . 25523 1 73 . 1 1 8 8 HIS HD2 H 1 7.130 0.010 . 1 . . . A 8 HIS HD2 . 25523 1 74 . 1 1 8 8 HIS HE1 H 1 7.885 0.010 . 1 . . . A 8 HIS HE1 . 25523 1 75 . 1 1 8 8 HIS CA C 13 58.323 0.100 . 1 . . . A 8 HIS CA . 25523 1 76 . 1 1 8 8 HIS CB C 13 29.984 0.100 . 1 . . . A 8 HIS CB . 25523 1 77 . 1 1 8 8 HIS CD2 C 13 120.925 0.100 . 1 . . . A 8 HIS CD2 . 25523 1 78 . 1 1 8 8 HIS CE1 C 13 137.323 0.100 . 1 . . . A 8 HIS CE1 . 25523 1 79 . 1 1 8 8 HIS N N 15 116.927 0.100 . 1 . . . A 8 HIS N . 25523 1 80 . 1 1 9 9 LEU H H 1 8.040 0.010 . 1 . . . A 9 LEU H . 25523 1 81 . 1 1 9 9 LEU HA H 1 4.314 0.010 . 1 . . . A 9 LEU HA . 25523 1 82 . 1 1 9 9 LEU HB2 H 1 1.789 0.010 . 2 . . . A 9 LEU HB2 . 25523 1 83 . 1 1 9 9 LEU HB3 H 1 1.643 0.010 . 2 . . . A 9 LEU HB3 . 25523 1 84 . 1 1 9 9 LEU HG H 1 1.663 0.010 . 1 . . . A 9 LEU HG . 25523 1 85 . 1 1 9 9 LEU HD11 H 1 0.947 0.010 . 1 . . . A 9 LEU HD11 . 25523 1 86 . 1 1 9 9 LEU HD12 H 1 0.947 0.010 . 1 . . . A 9 LEU HD12 . 25523 1 87 . 1 1 9 9 LEU HD13 H 1 0.947 0.010 . 1 . . . A 9 LEU HD13 . 25523 1 88 . 1 1 9 9 LEU HD21 H 1 0.910 0.010 . 1 . . . A 9 LEU HD21 . 25523 1 89 . 1 1 9 9 LEU HD22 H 1 0.910 0.010 . 1 . . . A 9 LEU HD22 . 25523 1 90 . 1 1 9 9 LEU HD23 H 1 0.910 0.010 . 1 . . . A 9 LEU HD23 . 25523 1 91 . 1 1 9 9 LEU CA C 13 57.346 0.100 . 1 . . . A 9 LEU CA . 25523 1 92 . 1 1 9 9 LEU CB C 13 43.478 0.100 . 1 . . . A 9 LEU CB . 25523 1 93 . 1 1 9 9 LEU CG C 13 28.008 0.100 . 1 . . . A 9 LEU CG . 25523 1 94 . 1 1 9 9 LEU CD1 C 13 25.357 0.100 . 1 . . . A 9 LEU CD1 . 25523 1 95 . 1 1 9 9 LEU CD2 C 13 23.677 0.100 . 1 . . . A 9 LEU CD2 . 25523 1 96 . 1 1 9 9 LEU N N 15 121.038 0.100 . 1 . . . A 9 LEU N . 25523 1 97 . 1 1 10 10 MET H H 1 7.997 0.010 . 1 . . . A 10 MET H . 25523 1 98 . 1 1 10 10 MET HA H 1 4.467 0.010 . 1 . . . A 10 MET HA . 25523 1 99 . 1 1 10 10 MET HB2 H 1 2.166 0.010 . 2 . . . A 10 MET HB2 . 25523 1 100 . 1 1 10 10 MET HB3 H 1 2.058 0.010 . 2 . . . A 10 MET HB3 . 25523 1 101 . 1 1 10 10 MET HG2 H 1 2.635 0.010 . 2 . . . A 10 MET HG2 . 25523 1 102 . 1 1 10 10 MET HG3 H 1 2.555 0.010 . 2 . . . A 10 MET HG3 . 25523 1 103 . 1 1 10 10 MET HE1 H 1 2.089 0.011 . 1 . . . A 10 MET HE1 . 25523 1 104 . 1 1 10 10 MET HE2 H 1 2.089 0.011 . 1 . . . A 10 MET HE2 . 25523 1 105 . 1 1 10 10 MET HE3 H 1 2.089 0.011 . 1 . . . A 10 MET HE3 . 25523 1 106 . 1 1 10 10 MET CA C 13 56.544 0.100 . 1 . . . A 10 MET CA . 25523 1 107 . 1 1 10 10 MET CB C 13 33.914 0.100 . 1 . . . A 10 MET CB . 25523 1 108 . 1 1 10 10 MET CG C 13 33.183 0.100 . 1 . . . A 10 MET CG . 25523 1 109 . 1 1 10 10 MET CE C 13 17.332 0.100 . 1 . . . A 10 MET CE . 25523 1 110 . 1 1 10 10 MET N N 15 118.128 0.100 . 1 . . . A 10 MET N . 25523 1 111 . 1 1 11 11 NH2 HN1 H 1 7.196 0.010 . 2 . . . . 11 NH2 HN1 . 25523 1 112 . 1 1 11 11 NH2 HN2 H 1 6.867 0.010 . 2 . . . . 11 NH2 HN2 . 25523 1 113 . 1 1 11 11 NH2 N N 15 105.202 0.100 . 1 . . . . 11 NH2 N . 25523 1 stop_ save_