################################### # 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 20126 _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 NOESY' . . . 20126 1 2 '2D 1H-1H TOCSY' . . . 20126 1 3 '2D DQF-COSY' . . . 20126 1 4 '2D 1H-15N HSQC' . . . 20126 1 5 '2D 1H-13C HSQC' . . . 20126 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 H H 1 8.939 0.020 . 1 . . . . 1 GLY HN . 20126 1 2 . 1 1 1 1 GLY HA2 H 1 3.915 0.020 . 2 . . . . 1 GLY HA1 . 20126 1 3 . 1 1 1 1 GLY HA3 H 1 3.915 0.020 . 2 . . . . 1 GLY HA2 . 20126 1 4 . 1 1 1 1 GLY CA C 13 43.432 0.400 . 1 . . . . 1 GLY CA . 20126 1 5 . 1 1 2 2 CYS H H 1 8.939 0.020 . 1 . . . . 2 CYS HN . 20126 1 6 . 1 1 2 2 CYS HA H 1 4.539 0.020 . 1 . . . . 2 CYS HA . 20126 1 7 . 1 1 2 2 CYS HB2 H 1 2.766 0.020 . 2 . . . . 2 CYS HB2 . 20126 1 8 . 1 1 2 2 CYS HB3 H 1 3.364 0.020 . 2 . . . . 2 CYS HB3 . 20126 1 9 . 1 1 2 2 CYS CA C 13 58.540 0.400 . 1 . . . . 2 CYS CA . 20126 1 10 . 1 1 2 2 CYS CB C 13 42.614 0.400 . 1 . . . . 2 CYS CB . 20126 1 11 . 1 1 2 2 CYS N N 15 119.932 0.400 . 1 . . . . 2 CYS N . 20126 1 12 . 1 1 3 3 CYS H H 1 8.517 0.020 . 1 . . . . 3 CYS HN . 20126 1 13 . 1 1 3 3 CYS HA H 1 4.522 0.020 . 1 . . . . 3 CYS HA . 20126 1 14 . 1 1 3 3 CYS HB2 H 1 2.796 0.020 . 2 . . . . 3 CYS HB2 . 20126 1 15 . 1 1 3 3 CYS HB3 H 1 3.393 0.020 . 2 . . . . 3 CYS HB3 . 20126 1 16 . 1 1 3 3 CYS CA C 13 55.834 0.400 . 1 . . . . 3 CYS CA . 20126 1 17 . 1 1 3 3 CYS CB C 13 36.379 0.400 . 1 . . . . 3 CYS CB . 20126 1 18 . 1 1 3 3 CYS N N 15 111.772 0.400 . 1 . . . . 3 CYS N . 20126 1 19 . 1 1 4 4 SER H H 1 7.775 0.020 . 1 . . . . 4 SER HN . 20126 1 20 . 1 1 4 4 SER HA H 1 4.559 0.020 . 1 . . . . 4 SER HA . 20126 1 21 . 1 1 4 4 SER HB2 H 1 3.926 0.020 . 2 . . . . 4 SER HB2 . 20126 1 22 . 1 1 4 4 SER HB3 H 1 4.021 0.020 . 2 . . . . 4 SER HB3 . 20126 1 23 . 1 1 4 4 SER CA C 13 58.408 0.400 . 1 . . . . 4 SER CA . 20126 1 24 . 1 1 4 4 SER CB C 13 63.601 0.400 . 1 . . . . 4 SER CB . 20126 1 25 . 1 1 4 4 SER N N 15 113.042 0.400 . 1 . . . . 4 SER N . 20126 1 26 . 1 1 5 5 ASN H H 1 8.052 0.020 . 1 . . . . 5 ASN HN . 20126 1 27 . 1 1 5 5 ASN HA H 1 5.294 0.020 . 1 . . . . 5 ASN HA . 20126 1 28 . 1 1 5 5 ASN HB2 H 1 2.852 0.020 . 2 . . . . 5 ASN HB2 . 20126 1 29 . 1 1 5 5 ASN HB3 H 1 3.201 0.020 . 2 . . . . 5 ASN HB3 . 20126 1 30 . 1 1 5 5 ASN HD21 H 1 7.740 0.020 . 2 . . . . 5 ASN HD21 . 20126 1 31 . 1 1 5 5 ASN HD22 H 1 7.094 0.020 . 2 . . . . 5 ASN HD22 . 20126 1 32 . 1 1 5 5 ASN CA C 13 50.001 0.400 . 1 . . . . 5 ASN CA . 20126 1 33 . 1 1 5 5 ASN CB C 13 40.556 0.400 . 1 . . . . 5 ASN CB . 20126 1 34 . 1 1 5 5 ASN N N 15 122.784 0.400 . 1 . . . . 5 ASN N . 20126 1 35 . 1 1 5 5 ASN ND2 N 15 112.788 0.400 . 1 . . . . 5 ASN ND2 . 20126 1 36 . 1 1 6 6 PRO HA H 1 4.253 0.020 . 1 . . . . 6 PRO HA . 20126 1 37 . 1 1 6 6 PRO HB2 H 1 2.008 0.020 . 2 . . . . 6 PRO HB2 . 20126 1 38 . 1 1 6 6 PRO HB3 H 1 2.415 0.020 . 2 . . . . 6 PRO HB3 . 20126 1 39 . 1 1 6 6 PRO HD2 H 1 3.919 0.020 . 2 . . . . 6 PRO HD2 . 20126 1 40 . 1 1 6 6 PRO HD3 H 1 4.073 0.020 . 2 . . . . 6 PRO HD3 . 20126 1 41 . 1 1 6 6 PRO HG2 H 1 2.019 0.020 . 2 . . . . 6 PRO HG2 . 20126 1 42 . 1 1 6 6 PRO HG3 H 1 2.167 0.020 . 2 . . . . 6 PRO HG3 . 20126 1 43 . 1 1 6 6 PRO CA C 13 66.057 0.400 . 1 . . . . 6 PRO CA . 20126 1 44 . 1 1 6 6 PRO CB C 13 32.296 0.400 . 1 . . . . 6 PRO CB . 20126 1 45 . 1 1 6 6 PRO CD C 13 51.134 0.400 . 1 . . . . 6 PRO CD . 20126 1 46 . 1 1 6 6 PRO CG C 13 27.380 0.400 . 1 . . . . 6 PRO CG . 20126 1 47 . 1 1 7 7 ALA H H 1 7.720 0.020 . 1 . . . . 7 ALA HN . 20126 1 48 . 1 1 7 7 ALA HA H 1 4.166 0.020 . 1 . . . . 7 ALA HA . 20126 1 49 . 1 1 7 7 ALA HB1 H 1 1.388 0.020 . 1 . . . . 7 ALA HB . 20126 1 50 . 1 1 7 7 ALA HB2 H 1 1.388 0.020 . 1 . . . . 7 ALA HB . 20126 1 51 . 1 1 7 7 ALA HB3 H 1 1.388 0.020 . 1 . . . . 7 ALA HB . 20126 1 52 . 1 1 7 7 ALA CA C 13 54.376 0.400 . 1 . . . . 7 ALA CA . 20126 1 53 . 1 1 7 7 ALA CB C 13 18.359 0.400 . 1 . . . . 7 ALA CB . 20126 1 54 . 1 1 7 7 ALA N N 15 117.342 0.400 . 1 . . . . 7 ALA N . 20126 1 55 . 1 1 8 8 CYS H H 1 7.551 0.020 . 1 . . . . 8 CYS HN . 20126 1 56 . 1 1 8 8 CYS HA H 1 4.331 0.020 . 1 . . . . 8 CYS HA . 20126 1 57 . 1 1 8 8 CYS HB2 H 1 3.305 0.020 . 2 . . . . 8 CYS HB2 . 20126 1 58 . 1 1 8 8 CYS HB3 H 1 4.128 0.020 . 2 . . . . 8 CYS HB3 . 20126 1 59 . 1 1 8 8 CYS CA C 13 59.845 0.400 . 1 . . . . 8 CYS CA . 20126 1 60 . 1 1 8 8 CYS CB C 13 42.250 0.400 . 1 . . . . 8 CYS CB . 20126 1 61 . 1 1 8 8 CYS N N 15 118.198 0.400 . 1 . . . . 8 CYS N . 20126 1 62 . 1 1 9 9 MET H H 1 8.574 0.020 . 1 . . . . 9 MET HN . 20126 1 63 . 1 1 9 9 MET HA H 1 4.071 0.020 . 1 . . . . 9 MET HA . 20126 1 64 . 1 1 9 9 MET HB2 H 1 2.168 0.020 . 2 . . . . 9 MET HB2 . 20126 1 65 . 1 1 9 9 MET HB3 H 1 2.217 0.020 . 2 . . . . 9 MET HB3 . 20126 1 66 . 1 1 9 9 MET HG2 H 1 2.493 0.020 . 2 . . . . 9 MET HG2 . 20126 1 67 . 1 1 9 9 MET HG3 H 1 2.633 0.020 . 2 . . . . 9 MET HG3 . 20126 1 68 . 1 1 9 9 MET CA C 13 59.338 0.400 . 1 . . . . 9 MET CA . 20126 1 69 . 1 1 9 9 MET CB C 13 33.054 0.400 . 1 . . . . 9 MET CB . 20126 1 70 . 1 1 9 9 MET CG C 13 31.876 0.400 . 1 . . . . 9 MET CG . 20126 1 71 . 1 1 9 9 MET N N 15 121.266 0.400 . 1 . . . . 9 MET N . 20126 1 72 . 1 1 10 10 VAL H H 1 7.514 0.020 . 1 . . . . 10 VAL HN . 20126 1 73 . 1 1 10 10 VAL HA H 1 3.874 0.020 . 1 . . . . 10 VAL HA . 20126 1 74 . 1 1 10 10 VAL HB H 1 2.149 0.020 . 1 . . . . 10 VAL HB . 20126 1 75 . 1 1 10 10 VAL HG11 H 1 0.972 0.020 . 2 . . . . 10 VAL HG1 . 20126 1 76 . 1 1 10 10 VAL HG12 H 1 0.972 0.020 . 2 . . . . 10 VAL HG1 . 20126 1 77 . 1 1 10 10 VAL HG13 H 1 0.972 0.020 . 2 . . . . 10 VAL HG1 . 20126 1 78 . 1 1 10 10 VAL HG21 H 1 1.025 0.020 . 2 . . . . 10 VAL HG2 . 20126 1 79 . 1 1 10 10 VAL HG22 H 1 1.025 0.020 . 2 . . . . 10 VAL HG2 . 20126 1 80 . 1 1 10 10 VAL HG23 H 1 1.025 0.020 . 2 . . . . 10 VAL HG2 . 20126 1 81 . 1 1 10 10 VAL CA C 13 64.494 0.400 . 1 . . . . 10 VAL CA . 20126 1 82 . 1 1 10 10 VAL CB C 13 31.876 0.400 . 1 . . . . 10 VAL CB . 20126 1 83 . 1 1 10 10 VAL CG1 C 13 20.781 0.400 . 1 . . . . 10 VAL CG1 . 20126 1 84 . 1 1 10 10 VAL CG2 C 13 21.211 0.400 . 1 . . . . 10 VAL CG2 . 20126 1 85 . 1 1 10 10 VAL N N 15 115.796 0.400 . 1 . . . . 10 VAL N . 20126 1 86 . 1 1 11 11 ASN H H 1 7.341 0.020 . 1 . . . . 11 ASN HN . 20126 1 87 . 1 1 11 11 ASN HA H 1 4.795 0.020 . 1 . . . . 11 ASN HA . 20126 1 88 . 1 1 11 11 ASN HB2 H 1 2.756 0.020 . 2 . . . . 11 ASN HB2 . 20126 1 89 . 1 1 11 11 ASN HB3 H 1 2.942 0.020 . 2 . . . . 11 ASN HB3 . 20126 1 90 . 1 1 11 11 ASN HD21 H 1 7.576 0.020 . 2 . . . . 11 ASN HD21 . 20126 1 91 . 1 1 11 11 ASN HD22 H 1 6.904 0.020 . 2 . . . . 11 ASN HD22 . 20126 1 92 . 1 1 11 11 ASN CB C 13 39.816 0.400 . 1 . . . . 11 ASN CB . 20126 1 93 . 1 1 11 11 ASN N N 15 116.695 0.400 . 1 . . . . 11 ASN N . 20126 1 94 . 1 1 11 11 ASN ND2 N 15 113.208 0.400 . 1 . . . . 11 ASN ND2 . 20126 1 95 . 1 1 12 12 ASN H H 1 7.637 0.020 . 1 . . . . 12 ASN HN . 20126 1 96 . 1 1 12 12 ASN HA H 1 5.367 0.020 . 1 . . . . 12 ASN HA . 20126 1 97 . 1 1 12 12 ASN HB2 H 1 2.631 0.020 . 2 . . . . 12 ASN HB2 . 20126 1 98 . 1 1 12 12 ASN HB3 H 1 2.722 0.020 . 2 . . . . 12 ASN HB3 . 20126 1 99 . 1 1 12 12 ASN HD21 H 1 7.735 0.020 . 2 . . . . 12 ASN HD21 . 20126 1 100 . 1 1 12 12 ASN HD22 H 1 7.260 0.020 . 2 . . . . 12 ASN HD22 . 20126 1 101 . 1 1 12 12 ASN CA C 13 52.150 0.400 . 1 . . . . 12 ASN CA . 20126 1 102 . 1 1 12 12 ASN CB C 13 40.502 0.400 . 1 . . . . 12 ASN CB . 20126 1 103 . 1 1 12 12 ASN N N 15 117.552 0.400 . 1 . . . . 12 ASN N . 20126 1 104 . 1 1 12 12 ASN ND2 N 15 117.808 0.400 . 1 . . . . 12 ASN ND2 . 20126 1 105 . 1 1 13 13 PRO HA H 1 4.438 0.020 . 1 . . . . 13 PRO HA . 20126 1 106 . 1 1 13 13 PRO HB2 H 1 2.005 0.020 . 2 . . . . 13 PRO HB2 . 20126 1 107 . 1 1 13 13 PRO HB3 H 1 2.309 0.020 . 2 . . . . 13 PRO HB3 . 20126 1 108 . 1 1 13 13 PRO HD2 H 1 3.490 0.020 . 2 . . . . 13 PRO HD2 . 20126 1 109 . 1 1 13 13 PRO HD3 H 1 3.724 0.020 . 2 . . . . 13 PRO HD3 . 20126 1 110 . 1 1 13 13 PRO HG2 H 1 2.093 0.020 . 2 . . . . 13 PRO HG2 . 20126 1 111 . 1 1 13 13 PRO HG3 H 1 2.093 0.020 . 2 . . . . 13 PRO HG3 . 20126 1 112 . 1 1 13 13 PRO CA C 13 65.158 0.400 . 1 . . . . 13 PRO CA . 20126 1 113 . 1 1 13 13 PRO CB C 13 31.527 0.400 . 1 . . . . 13 PRO CB . 20126 1 114 . 1 1 13 13 PRO CD C 13 50.665 0.400 . 1 . . . . 13 PRO CD . 20126 1 115 . 1 1 13 13 PRO CG C 13 27.422 0.400 . 1 . . . . 13 PRO CG . 20126 1 116 . 1 1 14 14 GLN H H 1 8.835 0.020 . 1 . . . . 14 GLN HN . 20126 1 117 . 1 1 14 14 GLN HA H 1 4.241 0.020 . 1 . . . . 14 GLN HA . 20126 1 118 . 1 1 14 14 GLN HB2 H 1 2.125 0.020 . 2 . . . . 14 GLN HB2 . 20126 1 119 . 1 1 14 14 GLN HB3 H 1 2.125 0.020 . 2 . . . . 14 GLN HB3 . 20126 1 120 . 1 1 14 14 GLN HE21 H 1 7.628 0.020 . 2 . . . . 14 GLN HE21 . 20126 1 121 . 1 1 14 14 GLN HE22 H 1 7.118 0.020 . 2 . . . . 14 GLN HE22 . 20126 1 122 . 1 1 14 14 GLN HG2 H 1 2.398 0.020 . 2 . . . . 14 GLN HG2 . 20126 1 123 . 1 1 14 14 GLN HG3 H 1 2.521 0.020 . 2 . . . . 14 GLN HG3 . 20126 1 124 . 1 1 14 14 GLN CA C 13 58.009 0.400 . 1 . . . . 14 GLN CA . 20126 1 125 . 1 1 14 14 GLN CB C 13 27.735 0.400 . 1 . . . . 14 GLN CB . 20126 1 126 . 1 1 14 14 GLN CG C 13 33.961 0.400 . 1 . . . . 14 GLN CG . 20126 1 127 . 1 1 14 14 GLN N N 15 118.414 0.400 . 1 . . . . 14 GLN N . 20126 1 128 . 1 1 14 14 GLN NE2 N 15 112.476 0.400 . 1 . . . . 14 GLN NE2 . 20126 1 129 . 1 1 15 15 ILE H H 1 7.349 0.020 . 1 . . . . 15 ILE HN . 20126 1 130 . 1 1 15 15 ILE HA H 1 4.253 0.020 . 1 . . . . 15 ILE HA . 20126 1 131 . 1 1 15 15 ILE HB H 1 1.925 0.020 . 1 . . . . 15 ILE HB . 20126 1 132 . 1 1 15 15 ILE HD11 H 1 0.844 0.020 . 1 . . . . 15 ILE HD1 . 20126 1 133 . 1 1 15 15 ILE HD12 H 1 0.844 0.020 . 1 . . . . 15 ILE HD1 . 20126 1 134 . 1 1 15 15 ILE HD13 H 1 0.844 0.020 . 1 . . . . 15 ILE HD1 . 20126 1 135 . 1 1 15 15 ILE HG12 H 1 1.175 0.020 . 2 . . . . 15 ILE HG12 . 20126 1 136 . 1 1 15 15 ILE HG13 H 1 1.601 0.020 . 2 . . . . 15 ILE HG13 . 20126 1 137 . 1 1 15 15 ILE HG21 H 1 0.919 0.020 . 1 . . . . 15 ILE HG2 . 20126 1 138 . 1 1 15 15 ILE HG22 H 1 0.919 0.020 . 1 . . . . 15 ILE HG2 . 20126 1 139 . 1 1 15 15 ILE HG23 H 1 0.919 0.020 . 1 . . . . 15 ILE HG2 . 20126 1 140 . 1 1 15 15 ILE CA C 13 62.385 0.400 . 1 . . . . 15 ILE CA . 20126 1 141 . 1 1 15 15 ILE CB C 13 38.985 0.400 . 1 . . . . 15 ILE CB . 20126 1 142 . 1 1 15 15 ILE CD1 C 13 12.695 0.400 . 1 . . . . 15 ILE CD1 . 20126 1 143 . 1 1 15 15 ILE CG1 C 13 27.657 0.400 . 1 . . . . 15 ILE CG1 . 20126 1 144 . 1 1 15 15 ILE CG2 C 13 17.773 0.400 . 1 . . . . 15 ILE CG2 . 20126 1 145 . 1 1 15 15 ILE N N 15 115.855 0.400 . 1 . . . . 15 ILE N . 20126 1 146 . 1 1 16 16 CYS H H 1 7.883 0.020 . 1 . . . . 16 CYS HN . 20126 1 147 . 1 1 16 16 CYS HA H 1 4.884 0.020 . 1 . . . . 16 CYS HA . 20126 1 148 . 1 1 16 16 CYS HB2 H 1 2.724 0.020 . 2 . . . . 16 CYS HB2 . 20126 1 149 . 1 1 16 16 CYS HB3 H 1 3.331 0.020 . 2 . . . . 16 CYS HB3 . 20126 1 150 . 1 1 16 16 CYS CA C 13 53.634 0.400 . 1 . . . . 16 CYS CA . 20126 1 151 . 1 1 16 16 CYS CB C 13 38.994 0.400 . 1 . . . . 16 CYS CB . 20126 1 152 . 1 1 16 16 CYS N N 15 118.403 0.400 . 1 . . . . 16 CYS N . 20126 1 stop_ save_