################################### # 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 19556 _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-15N HSQC' . . . 19556 1 2 '2D 1H-13C HSQC' . . . 19556 1 3 '2D 1H-1H TOCSY' . . . 19556 1 4 '2D 1H-1H NOESY' . . . 19556 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 ALA HA H 1 4.0510 0.03 . 1 . . . A 1 ALA HA . 19556 1 2 . 1 1 1 1 ALA HB1 H 1 1.1448 0.03 . 1 . . . A 1 ALA HB1 . 19556 1 3 . 1 1 1 1 ALA HB2 H 1 1.1448 0.03 . 1 . . . A 1 ALA HB2 . 19556 1 4 . 1 1 1 1 ALA HB3 H 1 1.1448 0.03 . 1 . . . A 1 ALA HB3 . 19556 1 5 . 1 1 1 1 ALA H H 1 8.0238 0.03 . 1 . . . A 1 ALA H1 . 19556 1 6 . 1 1 1 1 ALA N N 15 116.9638 0.10 . 1 . . . A 1 ALA N . 19556 1 7 . 1 1 2 2 PHE H H 1 8.6275 0.03 . 1 . . . A 2 PHE H . 19556 1 8 . 1 1 2 2 PHE HA H 1 4.6047 0.03 . 1 . . . A 2 PHE HA . 19556 1 9 . 1 1 2 2 PHE HB2 H 1 3.0366 0.03 . 2 . . . A 2 PHE HB2 . 19556 1 10 . 1 1 2 2 PHE HB3 H 1 2.3461 0.03 . 2 . . . A 2 PHE HB3 . 19556 1 11 . 1 1 2 2 PHE HD2 H 1 7.2332 0.03 . 3 . . . A 2 PHE HD2 . 19556 1 12 . 1 1 2 2 PHE HE2 H 1 7.3442 0.03 . 3 . . . A 2 PHE HE2 . 19556 1 13 . 1 1 2 2 PHE HZ H 1 7.2965 0.03 . 1 . . . A 2 PHE HZ . 19556 1 14 . 1 1 2 2 PHE CB C 13 39.8325 0.10 . 1 . . . A 2 PHE CB . 19556 1 15 . 1 1 2 2 PHE CD2 C 13 131.8458 0.10 . 1 . . . A 2 PHE CD2 . 19556 1 16 . 1 1 2 2 PHE CE2 C 13 131.6231 0.10 . 1 . . . A 2 PHE CE2 . 19556 1 17 . 1 1 2 2 PHE CZ C 13 130.0700 0.10 . 1 . . . A 2 PHE CZ . 19556 1 18 . 1 1 2 2 PHE N N 15 120.3495 0.10 . 1 . . . A 2 PHE N . 19556 1 19 . 1 1 3 3 GLN H H 1 8.2509 0.03 . 1 . . . A 3 GLN H . 19556 1 20 . 1 1 3 3 GLN HA H 1 4.6024 0.03 . 1 . . . A 3 GLN HA . 19556 1 21 . 1 1 3 3 GLN HB2 H 1 2.3076 0.03 . 2 . . . A 3 GLN HB2 . 19556 1 22 . 1 1 3 3 GLN HG2 H 1 1.9864 0.03 . 2 . . . A 3 GLN HG2 . 19556 1 23 . 1 1 3 3 GLN HG3 H 1 1.8523 0.03 . 2 . . . A 3 GLN HG3 . 19556 1 24 . 1 1 3 3 GLN HE21 H 1 7.4719 0.03 . 2 . . . A 3 GLN HE21 . 19556 1 25 . 1 1 3 3 GLN HE22 H 1 6.8568 0.03 . 2 . . . A 3 GLN HE22 . 19556 1 26 . 1 1 3 3 GLN N N 15 123.8396 0.10 . 1 . . . A 3 GLN N . 19556 1 27 . 1 1 3 3 GLN NE2 N 15 112.3450 0.10 . 1 . . . A 3 GLN NE2 . 19556 1 28 . 1 1 4 4 HYP CD C 13 50.5803 0.10 . 1 . . . A 4 HZP CD . 19556 1 29 . 1 1 4 4 HYP CG C 13 27.4256 0.10 . 1 . . . A 4 HZP CG . 19556 1 30 . 1 1 4 4 HYP HA H 1 4.6001 0.03 . 1 . . . A 4 HZP HA . 19556 1 31 . 1 1 4 4 HYP HB H 1 2.3700 0.03 . 2 . . . A 4 HZP HB . 19556 1 32 . 1 1 4 4 HYP HD H 1 3.6429 0.03 . 2 . . . A 4 HZP HD . 19556 1 33 . 1 1 4 4 HYP HDA H 1 3.7911 0.03 . 2 . . . A 4 HZP HDA . 19556 1 34 . 1 1 4 4 HYP HOD1 H 1 2.0160 0.03 . 2 . . . A 4 HZP HOD1 . 19556 1 35 . 1 1 5 5 THR H H 1 8.4452 0.03 . 1 . . . A 5 THR H . 19556 1 36 . 1 1 5 5 THR HA H 1 4.3455 0.03 . 1 . . . A 5 THR HA . 19556 1 37 . 1 1 5 5 THR HB H 1 4.1863 0.03 . 1 . . . A 5 THR HB . 19556 1 38 . 1 1 5 5 THR HG21 H 1 1.2067 0.03 . 1 . . . A 5 THR HG21 . 19556 1 39 . 1 1 5 5 THR HG22 H 1 1.2067 0.03 . 1 . . . A 5 THR HG22 . 19556 1 40 . 1 1 5 5 THR HG23 H 1 1.2067 0.03 . 1 . . . A 5 THR HG23 . 19556 1 41 . 1 1 5 5 THR CG2 C 13 21.7655 0.10 . 1 . . . A 5 THR CG2 . 19556 1 42 . 1 1 5 5 THR N N 15 115.9803 0.10 . 1 . . . A 5 THR N . 19556 1 43 . 1 1 6 6 THR H H 1 8.2373 0.03 . 1 . . . A 6 THR H . 19556 1 44 . 1 1 6 6 THR HA H 1 4.6072 0.03 . 1 . . . A 6 THR HA . 19556 1 45 . 1 1 6 6 THR HB H 1 4.1278 0.03 . 1 . . . A 6 THR HB . 19556 1 46 . 1 1 6 6 THR HG21 H 1 1.2144 0.03 . 1 . . . A 6 THR HG21 . 19556 1 47 . 1 1 6 6 THR HG22 H 1 1.2144 0.03 . 1 . . . A 6 THR HG22 . 19556 1 48 . 1 1 6 6 THR HG23 H 1 1.2144 0.03 . 1 . . . A 6 THR HG23 . 19556 1 49 . 1 1 6 6 THR CA C 13 57.9705 0.10 . 1 . . . A 6 THR CA . 19556 1 50 . 1 1 6 6 THR CB C 13 70.0896 0.10 . 1 . . . A 6 THR CB . 19556 1 51 . 1 1 6 6 THR N N 15 118.7700 0.10 . 1 . . . A 6 THR N . 19556 1 52 . 1 1 7 7 PRO HA H 1 4.4013 0.03 . 1 . . . A 7 PRO HA . 19556 1 53 . 1 1 7 7 PRO HB2 H 1 2.2750 0.03 . 2 . . . A 7 PRO HB2 . 19556 1 54 . 1 1 7 7 PRO HB3 H 1 1.9052 0.03 . 2 . . . A 7 PRO HB3 . 19556 1 55 . 1 1 7 7 PRO HG2 H 1 2.0735 0.03 . 2 . . . A 7 PRO HG2 . 19556 1 56 . 1 1 7 7 PRO HG3 H 1 2.0166 0.03 . 2 . . . A 7 PRO HG3 . 19556 1 57 . 1 1 7 7 PRO HD2 H 1 3.7528 0.03 . 2 . . . A 7 PRO HD2 . 19556 1 58 . 1 1 7 7 PRO HD3 H 1 3.8579 0.03 . 2 . . . A 7 PRO HD3 . 19556 1 59 . 1 1 7 7 PRO CA C 13 63.3487 0.10 . 1 . . . A 7 PRO CA . 19556 1 60 . 1 1 7 7 PRO CB C 13 32.1774 0.10 . 1 . . . A 7 PRO CB . 19556 1 61 . 1 1 7 7 PRO CD C 13 58.3642 0.10 . 1 . . . A 7 PRO CD . 19556 1 62 . 1 1 8 8 GLY H H 1 8.5365 0.03 . 1 . . . A 8 GLY H . 19556 1 63 . 1 1 8 8 GLY HA2 H 1 3.9513 0.03 . 2 . . . A 8 GLY HA2 . 19556 1 64 . 1 1 8 8 GLY CA C 13 45.1722 0.10 . 1 . . . A 8 GLY CA . 19556 1 65 . 1 1 8 8 GLY N N 15 109.8721 0.10 . 1 . . . A 8 GLY N . 19556 1 66 . 1 1 9 9 ASN H H 1 8.2648 0.03 . 1 . . . A 9 ASN H . 19556 1 67 . 1 1 9 9 ASN HA H 1 4.7621 0.03 . 1 . . . A 9 ASN HA . 19556 1 68 . 1 1 9 9 ASN HB2 H 1 2.7871 0.03 . 2 . . . A 9 ASN HB2 . 19556 1 69 . 1 1 9 9 ASN HB3 H 1 2.7204 0.03 . 2 . . . A 9 ASN HB3 . 19556 1 70 . 1 1 9 9 ASN HD21 H 1 7.5386 0.03 . 2 . . . A 9 ASN HD21 . 19556 1 71 . 1 1 9 9 ASN HD22 H 1 6.8910 0.03 . 2 . . . A 9 ASN HD22 . 19556 1 72 . 1 1 9 9 ASN N N 15 118.5538 0.10 . 1 . . . A 9 ASN N . 19556 1 73 . 1 1 9 9 ASN ND2 N 15 112.7534 0.10 . 1 . . . A 9 ASN ND2 . 19556 1 74 . 1 1 10 10 SER H H 1 8.3164 0.03 . 1 . . . A 10 SER H . 19556 1 75 . 1 1 10 10 SER HA H 1 4.7302 0.03 . 1 . . . A 10 SER HA . 19556 1 76 . 1 1 10 10 SER HB2 H 1 3.8263 0.03 . 2 . . . A 10 SER HB2 . 19556 1 77 . 1 1 10 10 SER HB3 H 1 3.7786 0.03 . 2 . . . A 10 SER HB3 . 19556 1 78 . 1 1 10 10 SER CA C 13 54.9909 0.10 . 1 . . . A 10 SER CA . 19556 1 79 . 1 1 10 10 SER CB C 13 63.2284 0.10 . 1 . . . A 10 SER CB . 19556 1 80 . 1 1 10 10 SER N N 15 117.1950 0.10 . 1 . . . A 10 SER N . 19556 1 81 . 1 1 11 11 HYP CA C 13 72.5243 0.10 . 1 . . . A 11 HZP CA . 19556 1 82 . 1 1 11 11 HYP CG C 13 32.7024 0.10 . 1 . . . A 11 HZP CG . 19556 1 83 . 1 1 11 11 HYP HA H 1 4.5890 0.03 . 1 . . . A 11 HZP HA . 19556 1 84 . 1 1 11 11 HYP HB H 1 2.3132 0.03 . 2 . . . A 11 HZP HB . 19556 1 85 . 1 1 11 11 HYP HDA H 1 3.8507 0.03 . 2 . . . A 11 HZP HDA . 19556 1 86 . 1 1 11 11 HYP HOD1 H 1 2.0681 0.03 . 2 . . . A 11 HZP HOD1 . 19556 1 87 . 1 1 12 12 GLY H H 1 8.5088 0.03 . 1 . . . A 12 GLY H . 19556 1 88 . 1 1 12 12 GLY HA2 H 1 3.8932 0.03 . 2 . . . A 12 GLY HA2 . 19556 1 89 . 1 1 12 12 GLY CA C 13 45.1522 0.10 . 1 . . . A 12 GLY CA . 19556 1 90 . 1 1 12 12 GLY N N 15 112.5638 0.10 . 1 . . . A 12 GLY N . 19556 1 91 . 1 1 13 13 VAL H H 1 7.9837 0.03 . 1 . . . A 13 VAL H . 19556 1 92 . 1 1 13 13 VAL HA H 1 4.1238 0.03 . 1 . . . A 13 VAL HA . 19556 1 93 . 1 1 13 13 VAL HB H 1 2.0810 0.03 . 1 . . . A 13 VAL HB . 19556 1 94 . 1 1 13 13 VAL HG11 H 1 0.8895 0.03 . 2 . . . A 13 VAL HG11 . 19556 1 95 . 1 1 13 13 VAL HG12 H 1 0.8895 0.03 . 2 . . . A 13 VAL HG12 . 19556 1 96 . 1 1 13 13 VAL HG13 H 1 0.8895 0.03 . 2 . . . A 13 VAL HG13 . 19556 1 97 . 1 1 13 13 VAL CA C 13 62.4350 0.10 . 1 . . . A 13 VAL CA . 19556 1 98 . 1 1 13 13 VAL CG1 C 13 20.7363 0.10 . 2 . . . A 13 VAL CG1 . 19556 1 99 . 1 1 13 13 VAL N N 15 119.2529 0.10 . 1 . . . A 13 VAL N . 19556 1 100 . 1 1 14 14 GLY H H 1 8.4372 0.03 . 1 . . . A 14 GLY H . 19556 1 101 . 1 1 14 14 GLY HA2 H 1 3.9341 0.03 . 2 . . . A 14 GLY HA2 . 19556 1 102 . 1 1 14 14 GLY CA C 13 45.1722 0.10 . 1 . . . A 14 GLY CA . 19556 1 103 . 1 1 14 14 GLY N N 15 109.1268 0.10 . 1 . . . A 14 GLY N . 19556 1 104 . 1 1 15 15 HIS H H 1 8.0047 0.03 . 1 . . . A 15 HIS H . 19556 1 105 . 1 1 15 15 HIS HA H 1 4.5126 0.03 . 1 . . . A 15 HIS HA . 19556 1 106 . 1 1 15 15 HIS HB2 H 1 3.0945 0.03 . 2 . . . A 15 HIS HB2 . 19556 1 107 . 1 1 15 15 HIS HB3 H 1 3.2512 0.03 . 2 . . . A 15 HIS HB3 . 19556 1 108 . 1 1 15 15 HIS HD2 H 1 7.1956 0.03 . 1 . . . A 15 HIS HD2 . 19556 1 109 . 1 1 15 15 HIS HE1 H 1 8.5549 0.03 . 1 . . . A 15 HIS HE1 . 19556 1 110 . 1 1 15 15 HIS CA C 13 56.2802 0.10 . 1 . . . A 15 HIS CA . 19556 1 111 . 1 1 15 15 HIS CB C 13 29.7363 0.10 . 1 . . . A 15 HIS CB . 19556 1 112 . 1 1 15 15 HIS CD2 C 13 119.7593 0.10 . 1 . . . A 15 HIS CD2 . 19556 1 113 . 1 1 15 15 HIS CE1 C 13 136.3429 0.10 . 1 . . . A 15 HIS CE1 . 19556 1 114 . 1 1 15 15 HIS N N 15 121.5006 0.10 . 1 . . . A 15 HIS N . 19556 1 stop_ save_