################################### # 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 30525 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30525 1 2 '2D 1H-13C HSQC aliphatic' . . . 30525 1 3 '2D 1H-13C HSQC aromatic' . . . 30525 1 4 '3D C(CO)NH' . . . 30525 1 5 '3D HNCO' . . . 30525 1 6 '3D HNCACB' . . . 30525 1 7 '3D H(CCO)NH' . . . 30525 1 8 '3D 1H-15N NOESY' . . . 30525 1 9 '3D 1H-13C NOESY aliphatic' . . . 30525 1 10 '3D 1H-13C NOESY aromatic' . . . 30525 1 11 GHNCO_LRA . . . 30525 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.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 HA2 H 1 3.838 0.000 . 2 . . . . A 1 GLY HA2 . 30525 1 2 . 1 1 1 1 GLY HA3 H 1 3.744 0.000 . 2 . . . . A 1 GLY HA3 . 30525 1 3 . 1 1 1 1 GLY C C 13 168.999 0.000 . 1 . . . . A 1 GLY C . 30525 1 4 . 1 1 1 1 GLY CA C 13 43.186 0.000 . 1 . . . . A 1 GLY CA . 30525 1 5 . 1 1 2 2 CYS H H 1 8.798 0.000 . 1 . . . . A 2 CYS H . 30525 1 6 . 1 1 2 2 CYS HA H 1 4.890 0.000 . 1 . . . . A 2 CYS HA . 30525 1 7 . 1 1 2 2 CYS HB2 H 1 3.100 0.000 . 2 . . . . A 2 CYS HB2 . 30525 1 8 . 1 1 2 2 CYS HB3 H 1 2.850 0.000 . 2 . . . . A 2 CYS HB3 . 30525 1 9 . 1 1 2 2 CYS CA C 13 52.558 0.000 . 1 . . . . A 2 CYS CA . 30525 1 10 . 1 1 2 2 CYS CB C 13 41.086 0.000 . 1 . . . . A 2 CYS CB . 30525 1 11 . 1 1 2 2 CYS N N 15 121.036 0.000 . 1 . . . . A 2 CYS N . 30525 1 12 . 1 1 3 3 PRO HA H 1 4.333 0.000 . 1 . . . . A 3 PRO HA . 30525 1 13 . 1 1 3 3 PRO HB2 H 1 2.215 0.000 . 2 . . . . A 3 PRO HB2 . 30525 1 14 . 1 1 3 3 PRO HB3 H 1 1.800 0.000 . 2 . . . . A 3 PRO HB3 . 30525 1 15 . 1 1 3 3 PRO HG2 H 1 2.040 0.000 . 2 . . . . A 3 PRO HG2 . 30525 1 16 . 1 1 3 3 PRO HG3 H 1 1.965 0.000 . 2 . . . . A 3 PRO HG3 . 30525 1 17 . 1 1 3 3 PRO HD2 H 1 4.078 0.000 . 2 . . . . A 3 PRO HD2 . 30525 1 18 . 1 1 3 3 PRO HD3 H 1 3.715 0.000 . 2 . . . . A 3 PRO HD3 . 30525 1 19 . 1 1 3 3 PRO C C 13 175.783 0.000 . 1 . . . . A 3 PRO C . 30525 1 20 . 1 1 3 3 PRO CA C 13 63.048 0.000 . 1 . . . . A 3 PRO CA . 30525 1 21 . 1 1 3 3 PRO CB C 13 31.983 0.000 . 1 . . . . A 3 PRO CB . 30525 1 22 . 1 1 3 3 PRO CG C 13 27.598 0.000 . 1 . . . . A 3 PRO CG . 30525 1 23 . 1 1 3 3 PRO CD C 13 51.613 0.000 . 1 . . . . A 3 PRO CD . 30525 1 24 . 1 1 4 4 ARG H H 1 8.349 0.000 . 1 . . . . A 4 ARG H . 30525 1 25 . 1 1 4 4 ARG HA H 1 4.530 0.000 . 1 . . . . A 4 ARG HA . 30525 1 26 . 1 1 4 4 ARG HB2 H 1 1.800 0.000 . 2 . . . . A 4 ARG HB2 . 30525 1 27 . 1 1 4 4 ARG HB3 H 1 1.685 0.000 . 2 . . . . A 4 ARG HB3 . 30525 1 28 . 1 1 4 4 ARG HG2 H 1 1.716 0.000 . 1 . . . . A 4 ARG HG2 . 30525 1 29 . 1 1 4 4 ARG HG3 H 1 1.716 0.000 . 1 . . . . A 4 ARG HG3 . 30525 1 30 . 1 1 4 4 ARG HD2 H 1 3.193 0.000 . 1 . . . . A 4 ARG HD2 . 30525 1 31 . 1 1 4 4 ARG HD3 H 1 3.193 0.000 . 1 . . . . A 4 ARG HD3 . 30525 1 32 . 1 1 4 4 ARG CA C 13 53.752 0.000 . 1 . . . . A 4 ARG CA . 30525 1 33 . 1 1 4 4 ARG CB C 13 29.852 0.000 . 1 . . . . A 4 ARG CB . 30525 1 34 . 1 1 4 4 ARG CG C 13 26.780 0.000 . 1 . . . . A 4 ARG CG . 30525 1 35 . 1 1 4 4 ARG CD C 13 43.130 0.000 . 1 . . . . A 4 ARG CD . 30525 1 36 . 1 1 4 4 ARG N N 15 122.960 0.000 . 1 . . . . A 4 ARG N . 30525 1 37 . 1 1 5 5 PRO HA H 1 4.365 0.000 . 1 . . . . A 5 PRO HA . 30525 1 38 . 1 1 5 5 PRO HB2 H 1 2.189 0.000 . 1 . . . . A 5 PRO HB2 . 30525 1 39 . 1 1 5 5 PRO HB3 H 1 2.189 0.000 . 1 . . . . A 5 PRO HB3 . 30525 1 40 . 1 1 5 5 PRO HG2 H 1 1.901 0.000 . 1 . . . . A 5 PRO HG2 . 30525 1 41 . 1 1 5 5 PRO HG3 H 1 1.901 0.000 . 1 . . . . A 5 PRO HG3 . 30525 1 42 . 1 1 5 5 PRO HD2 H 1 3.867 0.000 . 2 . . . . A 5 PRO HD2 . 30525 1 43 . 1 1 5 5 PRO HD3 H 1 3.535 0.000 . 2 . . . . A 5 PRO HD3 . 30525 1 44 . 1 1 5 5 PRO C C 13 176.386 0.000 . 1 . . . . A 5 PRO C . 30525 1 45 . 1 1 5 5 PRO CA C 13 62.756 0.000 . 1 . . . . A 5 PRO CA . 30525 1 46 . 1 1 5 5 PRO CB C 13 32.462 0.000 . 1 . . . . A 5 PRO CB . 30525 1 47 . 1 1 5 5 PRO CG C 13 27.510 0.000 . 1 . . . . A 5 PRO CG . 30525 1 48 . 1 1 5 5 PRO CD C 13 50.602 0.000 . 1 . . . . A 5 PRO CD . 30525 1 49 . 1 1 6 6 ARG H H 1 8.508 0.000 . 1 . . . . A 6 ARG H . 30525 1 50 . 1 1 6 6 ARG HA H 1 4.294 0.000 . 1 . . . . A 6 ARG HA . 30525 1 51 . 1 1 6 6 ARG HB2 H 1 1.810 0.000 . 2 . . . . A 6 ARG HB2 . 30525 1 52 . 1 1 6 6 ARG HB3 H 1 1.730 0.000 . 2 . . . . A 6 ARG HB3 . 30525 1 53 . 1 1 6 6 ARG HG2 H 1 1.665 0.000 . 2 . . . . A 6 ARG HG2 . 30525 1 54 . 1 1 6 6 ARG HG3 H 1 1.604 0.000 . 2 . . . . A 6 ARG HG3 . 30525 1 55 . 1 1 6 6 ARG HD2 H 1 3.179 0.000 . 1 . . . . A 6 ARG HD2 . 30525 1 56 . 1 1 6 6 ARG HD3 H 1 3.179 0.000 . 1 . . . . A 6 ARG HD3 . 30525 1 57 . 1 1 6 6 ARG C C 13 177.180 0.000 . 1 . . . . A 6 ARG C . 30525 1 58 . 1 1 6 6 ARG CA C 13 55.826 0.001 . 1 . . . . A 6 ARG CA . 30525 1 59 . 1 1 6 6 ARG CB C 13 31.126 0.000 . 1 . . . . A 6 ARG CB . 30525 1 60 . 1 1 6 6 ARG CG C 13 27.095 0.000 . 1 . . . . A 6 ARG CG . 30525 1 61 . 1 1 6 6 ARG CD C 13 43.224 0.000 . 1 . . . . A 6 ARG CD . 30525 1 62 . 1 1 6 6 ARG N N 15 121.307 0.000 . 1 . . . . A 6 ARG N . 30525 1 63 . 1 1 7 7 GLY H H 1 8.559 0.000 . 1 . . . . A 7 GLY H . 30525 1 64 . 1 1 7 7 GLY HA2 H 1 3.912 0.000 . 2 . . . . A 7 GLY HA2 . 30525 1 65 . 1 1 7 7 GLY HA3 H 1 3.768 0.000 . 2 . . . . A 7 GLY HA3 . 30525 1 66 . 1 1 7 7 GLY C C 13 174.113 0.000 . 1 . . . . A 7 GLY C . 30525 1 67 . 1 1 7 7 GLY CA C 13 46.045 0.004 . 1 . . . . A 7 GLY CA . 30525 1 68 . 1 1 7 7 GLY N N 15 110.679 0.000 . 1 . . . . A 7 GLY N . 30525 1 69 . 1 1 8 8 ASP H H 1 8.467 0.000 . 1 . . . . A 8 ASP H . 30525 1 70 . 1 1 8 8 ASP HA H 1 4.600 0.000 . 1 . . . . A 8 ASP HA . 30525 1 71 . 1 1 8 8 ASP HB2 H 1 2.693 0.000 . 2 . . . . A 8 ASP HB2 . 30525 1 72 . 1 1 8 8 ASP HB3 H 1 2.586 0.000 . 2 . . . . A 8 ASP HB3 . 30525 1 73 . 1 1 8 8 ASP C C 13 175.771 0.000 . 1 . . . . A 8 ASP C . 30525 1 74 . 1 1 8 8 ASP CA C 13 53.742 0.001 . 1 . . . . A 8 ASP CA . 30525 1 75 . 1 1 8 8 ASP CB C 13 40.288 0.033 . 1 . . . . A 8 ASP CB . 30525 1 76 . 1 1 8 8 ASP N N 15 121.286 0.000 . 1 . . . . A 8 ASP N . 30525 1 77 . 1 1 9 9 ASN H H 1 7.924 0.000 . 1 . . . . A 9 ASN H . 30525 1 78 . 1 1 9 9 ASN HA H 1 4.840 0.000 . 1 . . . . A 9 ASN HA . 30525 1 79 . 1 1 9 9 ASN HB2 H 1 2.725 0.000 . 2 . . . . A 9 ASN HB2 . 30525 1 80 . 1 1 9 9 ASN HB3 H 1 2.669 0.000 . 2 . . . . A 9 ASN HB3 . 30525 1 81 . 1 1 9 9 ASN HD21 H 1 7.554 0.000 . 2 . . . . A 9 ASN HD21 . 30525 1 82 . 1 1 9 9 ASN HD22 H 1 6.959 0.000 . 2 . . . . A 9 ASN HD22 . 30525 1 83 . 1 1 9 9 ASN CA C 13 51.868 0.000 . 1 . . . . A 9 ASN CA . 30525 1 84 . 1 1 9 9 ASN CB C 13 38.803 0.000 . 1 . . . . A 9 ASN CB . 30525 1 85 . 1 1 9 9 ASN N N 15 119.512 0.000 . 1 . . . . A 9 ASN N . 30525 1 86 . 1 1 9 9 ASN ND2 N 15 113.545 0.000 . 1 . . . . A 9 ASN ND2 . 30525 1 87 . 1 1 10 10 PRO HA H 1 4.668 0.000 . 1 . . . . A 10 PRO HA . 30525 1 88 . 1 1 10 10 PRO HB2 H 1 2.257 0.000 . 2 . . . . A 10 PRO HB2 . 30525 1 89 . 1 1 10 10 PRO HB3 H 1 1.970 0.000 . 2 . . . . A 10 PRO HB3 . 30525 1 90 . 1 1 10 10 PRO HG2 H 1 2.005 0.000 . 1 . . . . A 10 PRO HG2 . 30525 1 91 . 1 1 10 10 PRO HG3 H 1 2.005 0.000 . 1 . . . . A 10 PRO HG3 . 30525 1 92 . 1 1 10 10 PRO HD2 H 1 3.771 0.008 . 2 . . . . A 10 PRO HD2 . 30525 1 93 . 1 1 10 10 PRO HD3 H 1 3.656 0.007 . 2 . . . . A 10 PRO HD3 . 30525 1 94 . 1 1 10 10 PRO CA C 13 61.374 0.000 . 1 . . . . A 10 PRO CA . 30525 1 95 . 1 1 10 10 PRO CB C 13 30.655 0.000 . 1 . . . . A 10 PRO CB . 30525 1 96 . 1 1 10 10 PRO CG C 13 27.100 0.000 . 1 . . . . A 10 PRO CG . 30525 1 97 . 1 1 10 10 PRO CD C 13 50.320 0.000 . 1 . . . . A 10 PRO CD . 30525 1 98 . 1 1 11 11 PRO HA H 1 4.378 0.000 . 1 . . . . A 11 PRO HA . 30525 1 99 . 1 1 11 11 PRO HB2 H 1 2.248 0.000 . 2 . . . . A 11 PRO HB2 . 30525 1 100 . 1 1 11 11 PRO HB3 H 1 1.888 0.000 . 2 . . . . A 11 PRO HB3 . 30525 1 101 . 1 1 11 11 PRO HG2 H 1 1.766 0.000 . 1 . . . . A 11 PRO HG2 . 30525 1 102 . 1 1 11 11 PRO HG3 H 1 1.766 0.000 . 1 . . . . A 11 PRO HG3 . 30525 1 103 . 1 1 11 11 PRO HD2 H 1 3.619 0.008 . 2 . . . . A 11 PRO HD2 . 30525 1 104 . 1 1 11 11 PRO HD3 H 1 3.379 0.007 . 2 . . . . A 11 PRO HD3 . 30525 1 105 . 1 1 11 11 PRO C C 13 175.856 0.000 . 1 . . . . A 11 PRO C . 30525 1 106 . 1 1 11 11 PRO CA C 13 62.334 0.000 . 1 . . . . A 11 PRO CA . 30525 1 107 . 1 1 11 11 PRO CB C 13 32.359 0.000 . 1 . . . . A 11 PRO CB . 30525 1 108 . 1 1 11 11 PRO CG C 13 27.210 0.000 . 1 . . . . A 11 PRO CG . 30525 1 109 . 1 1 11 11 PRO CD C 13 50.082 0.000 . 1 . . . . A 11 PRO CD . 30525 1 110 . 1 1 12 12 LEU H H 1 8.532 0.000 . 1 . . . . A 12 LEU H . 30525 1 111 . 1 1 12 12 LEU HA H 1 4.388 0.000 . 1 . . . . A 12 LEU HA . 30525 1 112 . 1 1 12 12 LEU HB2 H 1 1.632 0.000 . 2 . . . . A 12 LEU HB2 . 30525 1 113 . 1 1 12 12 LEU HB3 H 1 1.602 0.000 . 2 . . . . A 12 LEU HB3 . 30525 1 114 . 1 1 12 12 LEU HG H 1 1.782 0.000 . 1 . . . . A 12 LEU HG . 30525 1 115 . 1 1 12 12 LEU HD11 H 1 1.004 0.024 . 2 . . . . A 12 LEU HD11 . 30525 1 116 . 1 1 12 12 LEU HD12 H 1 1.004 0.024 . 2 . . . . A 12 LEU HD12 . 30525 1 117 . 1 1 12 12 LEU HD13 H 1 1.004 0.024 . 2 . . . . A 12 LEU HD13 . 30525 1 118 . 1 1 12 12 LEU HD21 H 1 0.963 0.024 . 2 . . . . A 12 LEU HD21 . 30525 1 119 . 1 1 12 12 LEU HD22 H 1 0.963 0.024 . 2 . . . . A 12 LEU HD22 . 30525 1 120 . 1 1 12 12 LEU HD23 H 1 0.963 0.024 . 2 . . . . A 12 LEU HD23 . 30525 1 121 . 1 1 12 12 LEU C C 13 177.038 0.000 . 1 . . . . A 12 LEU C . 30525 1 122 . 1 1 12 12 LEU CA C 13 55.066 0.001 . 1 . . . . A 12 LEU CA . 30525 1 123 . 1 1 12 12 LEU CB C 13 43.204 0.003 . 1 . . . . A 12 LEU CB . 30525 1 124 . 1 1 12 12 LEU CG C 13 26.872 0.000 . 1 . . . . A 12 LEU CG . 30525 1 125 . 1 1 12 12 LEU CD1 C 13 25.026 0.000 . 1 . . . . A 12 LEU CD1 . 30525 1 126 . 1 1 12 12 LEU CD2 C 13 23.660 0.000 . 1 . . . . A 12 LEU CD2 . 30525 1 127 . 1 1 12 12 LEU N N 15 122.318 0.000 . 1 . . . . A 12 LEU N . 30525 1 128 . 1 1 13 13 THR H H 1 7.875 0.000 . 1 . . . . A 13 THR H . 30525 1 129 . 1 1 13 13 THR HA H 1 4.620 0.000 . 1 . . . . A 13 THR HA . 30525 1 130 . 1 1 13 13 THR HB H 1 4.127 0.000 . 1 . . . . A 13 THR HB . 30525 1 131 . 1 1 13 13 THR HG21 H 1 1.068 0.000 . 1 . . . . A 13 THR HG21 . 30525 1 132 . 1 1 13 13 THR HG22 H 1 1.068 0.000 . 1 . . . . A 13 THR HG22 . 30525 1 133 . 1 1 13 13 THR HG23 H 1 1.068 0.000 . 1 . . . . A 13 THR HG23 . 30525 1 134 . 1 1 13 13 THR C C 13 173.759 0.000 . 1 . . . . A 13 THR C . 30525 1 135 . 1 1 13 13 THR CA C 13 61.119 0.003 . 1 . . . . A 13 THR CA . 30525 1 136 . 1 1 13 13 THR CB C 13 70.317 0.002 . 1 . . . . A 13 THR CB . 30525 1 137 . 1 1 13 13 THR CG2 C 13 22.526 0.000 . 1 . . . . A 13 THR CG2 . 30525 1 138 . 1 1 13 13 THR N N 15 113.973 0.000 . 1 . . . . A 13 THR N . 30525 1 139 . 1 1 14 14 CYS H H 1 8.117 0.000 . 1 . . . . A 14 CYS H . 30525 1 140 . 1 1 14 14 CYS HA H 1 4.910 0.000 . 1 . . . . A 14 CYS HA . 30525 1 141 . 1 1 14 14 CYS HB2 H 1 3.122 0.010 . 1 . . . . A 14 CYS HB2 . 30525 1 142 . 1 1 14 14 CYS HB3 H 1 3.186 0.009 . 1 . . . . A 14 CYS HB3 . 30525 1 143 . 1 1 14 14 CYS C C 13 172.859 0.000 . 1 . . . . A 14 CYS C . 30525 1 144 . 1 1 14 14 CYS CA C 13 53.976 0.004 . 1 . . . . A 14 CYS CA . 30525 1 145 . 1 1 14 14 CYS CB C 13 47.736 0.005 . 1 . . . . A 14 CYS CB . 30525 1 146 . 1 1 14 14 CYS N N 15 114.868 0.000 . 1 . . . . A 14 CYS N . 30525 1 147 . 1 1 15 15 SER H H 1 9.470 0.000 . 1 . . . . A 15 SER H . 30525 1 148 . 1 1 15 15 SER HA H 1 4.535 0.000 . 1 . . . . A 15 SER HA . 30525 1 149 . 1 1 15 15 SER HB2 H 1 3.833 0.000 . 1 . . . . A 15 SER HB2 . 30525 1 150 . 1 1 15 15 SER HB3 H 1 3.791 0.000 . 1 . . . . A 15 SER HB3 . 30525 1 151 . 1 1 15 15 SER C C 13 173.236 0.000 . 1 . . . . A 15 SER C . 30525 1 152 . 1 1 15 15 SER CA C 13 58.886 0.002 . 1 . . . . A 15 SER CA . 30525 1 153 . 1 1 15 15 SER CB C 13 65.024 0.009 . 1 . . . . A 15 SER CB . 30525 1 154 . 1 1 15 15 SER N N 15 113.677 0.000 . 1 . . . . A 15 SER N . 30525 1 155 . 1 1 16 16 GLN H H 1 8.038 0.000 . 1 . . . . A 16 GLN H . 30525 1 156 . 1 1 16 16 GLN HA H 1 4.741 0.000 . 1 . . . . A 16 GLN HA . 30525 1 157 . 1 1 16 16 GLN HB2 H 1 2.220 0.028 . 2 . . . . A 16 GLN HB2 . 30525 1 158 . 1 1 16 16 GLN HB3 H 1 2.016 0.028 . 2 . . . . A 16 GLN HB3 . 30525 1 159 . 1 1 16 16 GLN HG2 H 1 2.166 0.008 . 1 . . . . A 16 GLN HG2 . 30525 1 160 . 1 1 16 16 GLN HG3 H 1 2.166 0.008 . 1 . . . . A 16 GLN HG3 . 30525 1 161 . 1 1 16 16 GLN HE21 H 1 7.630 0.000 . 2 . . . . A 16 GLN HE21 . 30525 1 162 . 1 1 16 16 GLN HE22 H 1 6.701 0.000 . 2 . . . . A 16 GLN HE22 . 30525 1 163 . 1 1 16 16 GLN C C 13 176.326 0.000 . 1 . . . . A 16 GLN C . 30525 1 164 . 1 1 16 16 GLN CA C 13 53.858 0.004 . 1 . . . . A 16 GLN CA . 30525 1 165 . 1 1 16 16 GLN CB C 13 31.288 0.005 . 1 . . . . A 16 GLN CB . 30525 1 166 . 1 1 16 16 GLN CG C 13 31.964 0.000 . 1 . . . . A 16 GLN CG . 30525 1 167 . 1 1 16 16 GLN N N 15 118.459 0.000 . 1 . . . . A 16 GLN N . 30525 1 168 . 1 1 16 16 GLN NE2 N 15 112.724 0.000 . 1 . . . . A 16 GLN NE2 . 30525 1 169 . 1 1 17 17 ASP H H 1 9.161 0.000 . 1 . . . . A 17 ASP H . 30525 1 170 . 1 1 17 17 ASP HA H 1 4.094 0.000 . 1 . . . . A 17 ASP HA . 30525 1 171 . 1 1 17 17 ASP HB2 H 1 2.756 0.000 . 2 . . . . A 17 ASP HB2 . 30525 1 172 . 1 1 17 17 ASP HB3 H 1 2.661 0.000 . 2 . . . . A 17 ASP HB3 . 30525 1 173 . 1 1 17 17 ASP C C 13 178.387 0.000 . 1 . . . . A 17 ASP C . 30525 1 174 . 1 1 17 17 ASP CA C 13 58.969 0.043 . 1 . . . . A 17 ASP CA . 30525 1 175 . 1 1 17 17 ASP CB C 13 39.587 0.003 . 1 . . . . A 17 ASP CB . 30525 1 176 . 1 1 17 17 ASP N N 15 124.026 0.000 . 1 . . . . A 17 ASP N . 30525 1 177 . 1 1 18 18 SER H H 1 8.367 0.000 . 1 . . . . A 18 SER H . 30525 1 178 . 1 1 18 18 SER HA H 1 4.212 0.000 . 1 . . . . A 18 SER HA . 30525 1 179 . 1 1 18 18 SER HB2 H 1 4.071 0.000 . 2 . . . . A 18 SER HB2 . 30525 1 180 . 1 1 18 18 SER HB3 H 1 3.783 0.000 . 2 . . . . A 18 SER HB3 . 30525 1 181 . 1 1 18 18 SER C C 13 175.037 0.000 . 1 . . . . A 18 SER C . 30525 1 182 . 1 1 18 18 SER CA C 13 60.097 0.001 . 1 . . . . A 18 SER CA . 30525 1 183 . 1 1 18 18 SER CB C 13 62.115 0.025 . 1 . . . . A 18 SER CB . 30525 1 184 . 1 1 18 18 SER N N 15 112.078 0.000 . 1 . . . . A 18 SER N . 30525 1 185 . 1 1 19 19 ASP H H 1 7.657 0.000 . 1 . . . . A 19 ASP H . 30525 1 186 . 1 1 19 19 ASP HA H 1 4.560 0.000 . 1 . . . . A 19 ASP HA . 30525 1 187 . 1 1 19 19 ASP HB2 H 1 2.971 0.000 . 1 . . . . A 19 ASP HB2 . 30525 1 188 . 1 1 19 19 ASP HB3 H 1 2.971 0.000 . 1 . . . . A 19 ASP HB3 . 30525 1 189 . 1 1 19 19 ASP C C 13 176.265 0.000 . 1 . . . . A 19 ASP C . 30525 1 190 . 1 1 19 19 ASP CA C 13 56.046 0.035 . 1 . . . . A 19 ASP CA . 30525 1 191 . 1 1 19 19 ASP CB C 13 42.098 0.027 . 1 . . . . A 19 ASP CB . 30525 1 192 . 1 1 19 19 ASP N N 15 120.585 0.000 . 1 . . . . A 19 ASP N . 30525 1 193 . 1 1 20 20 CYS H H 1 7.844 0.000 . 1 . . . . A 20 CYS H . 30525 1 194 . 1 1 20 20 CYS HA H 1 4.850 0.000 . 1 . . . . A 20 CYS HA . 30525 1 195 . 1 1 20 20 CYS HB2 H 1 3.117 0.000 . 2 . . . . A 20 CYS HB2 . 30525 1 196 . 1 1 20 20 CYS HB3 H 1 2.760 0.000 . 2 . . . . A 20 CYS HB3 . 30525 1 197 . 1 1 20 20 CYS C C 13 174.575 0.000 . 1 . . . . A 20 CYS C . 30525 1 198 . 1 1 20 20 CYS CA C 13 52.205 0.003 . 1 . . . . A 20 CYS CA . 30525 1 199 . 1 1 20 20 CYS CB C 13 40.173 0.006 . 1 . . . . A 20 CYS CB . 30525 1 200 . 1 1 20 20 CYS N N 15 117.188 0.000 . 1 . . . . A 20 CYS N . 30525 1 201 . 1 1 21 21 LEU H H 1 8.358 0.000 . 1 . . . . A 21 LEU H . 30525 1 202 . 1 1 21 21 LEU HA H 1 4.179 0.000 . 1 . . . . A 21 LEU HA . 30525 1 203 . 1 1 21 21 LEU HB2 H 1 1.651 0.000 . 2 . . . . A 21 LEU HB2 . 30525 1 204 . 1 1 21 21 LEU HB3 H 1 1.482 0.000 . 2 . . . . A 21 LEU HB3 . 30525 1 205 . 1 1 21 21 LEU HG H 1 1.765 0.000 . 1 . . . . A 21 LEU HG . 30525 1 206 . 1 1 21 21 LEU HD11 H 1 0.892 0.024 . 2 . . . . A 21 LEU HD11 . 30525 1 207 . 1 1 21 21 LEU HD12 H 1 0.892 0.024 . 2 . . . . A 21 LEU HD12 . 30525 1 208 . 1 1 21 21 LEU HD13 H 1 0.892 0.024 . 2 . . . . A 21 LEU HD13 . 30525 1 209 . 1 1 21 21 LEU HD21 H 1 0.870 0.024 . 2 . . . . A 21 LEU HD21 . 30525 1 210 . 1 1 21 21 LEU HD22 H 1 0.870 0.024 . 2 . . . . A 21 LEU HD22 . 30525 1 211 . 1 1 21 21 LEU HD23 H 1 0.870 0.024 . 2 . . . . A 21 LEU HD23 . 30525 1 212 . 1 1 21 21 LEU C C 13 176.581 0.000 . 1 . . . . A 21 LEU C . 30525 1 213 . 1 1 21 21 LEU CA C 13 54.959 0.044 . 1 . . . . A 21 LEU CA . 30525 1 214 . 1 1 21 21 LEU CB C 13 42.454 0.003 . 1 . . . . A 21 LEU CB . 30525 1 215 . 1 1 21 21 LEU CG C 13 26.911 0.000 . 1 . . . . A 21 LEU CG . 30525 1 216 . 1 1 21 21 LEU CD1 C 13 25.414 0.000 . 1 . . . . A 21 LEU CD1 . 30525 1 217 . 1 1 21 21 LEU CD2 C 13 22.462 0.000 . 1 . . . . A 21 LEU CD2 . 30525 1 218 . 1 1 21 21 LEU N N 15 120.819 0.000 . 1 . . . . A 21 LEU N . 30525 1 219 . 1 1 22 22 ALA H H 1 8.078 0.000 . 1 . . . . A 22 ALA H . 30525 1 220 . 1 1 22 22 ALA HA H 1 4.047 0.000 . 1 . . . . A 22 ALA HA . 30525 1 221 . 1 1 22 22 ALA HB1 H 1 1.334 0.000 . 1 . . . . A 22 ALA HB1 . 30525 1 222 . 1 1 22 22 ALA HB2 H 1 1.334 0.000 . 1 . . . . A 22 ALA HB2 . 30525 1 223 . 1 1 22 22 ALA HB3 H 1 1.334 0.000 . 1 . . . . A 22 ALA HB3 . 30525 1 224 . 1 1 22 22 ALA C C 13 178.282 0.000 . 1 . . . . A 22 ALA C . 30525 1 225 . 1 1 22 22 ALA CA C 13 53.884 0.004 . 1 . . . . A 22 ALA CA . 30525 1 226 . 1 1 22 22 ALA CB C 13 18.096 0.008 . 1 . . . . A 22 ALA CB . 30525 1 227 . 1 1 22 22 ALA N N 15 121.532 0.000 . 1 . . . . A 22 ALA N . 30525 1 228 . 1 1 23 23 GLY H H 1 8.581 0.000 . 1 . . . . A 23 GLY H . 30525 1 229 . 1 1 23 23 GLY HA2 H 1 4.470 0.000 . 1 . . . . A 23 GLY HA2 . 30525 1 230 . 1 1 23 23 GLY HA3 H 1 3.508 0.000 . 1 . . . . A 23 GLY HA3 . 30525 1 231 . 1 1 23 23 GLY C C 13 174.305 0.000 . 1 . . . . A 23 GLY C . 30525 1 232 . 1 1 23 23 GLY CA C 13 44.496 0.006 . 1 . . . . A 23 GLY CA . 30525 1 233 . 1 1 23 23 GLY N N 15 110.212 0.000 . 1 . . . . A 23 GLY N . 30525 1 234 . 1 1 24 24 CYS H H 1 8.341 0.000 . 1 . . . . A 24 CYS H . 30525 1 235 . 1 1 24 24 CYS HA H 1 4.840 0.000 . 1 . . . . A 24 CYS HA . 30525 1 236 . 1 1 24 24 CYS HB2 H 1 3.504 0.000 . 1 . . . . A 24 CYS HB2 . 30525 1 237 . 1 1 24 24 CYS HB3 H 1 3.089 0.000 . 1 . . . . A 24 CYS HB3 . 30525 1 238 . 1 1 24 24 CYS C C 13 172.778 0.000 . 1 . . . . A 24 CYS C . 30525 1 239 . 1 1 24 24 CYS CA C 13 55.092 0.006 . 1 . . . . A 24 CYS CA . 30525 1 240 . 1 1 24 24 CYS CB C 13 46.231 0.006 . 1 . . . . A 24 CYS CB . 30525 1 241 . 1 1 24 24 CYS N N 15 119.067 0.000 . 1 . . . . A 24 CYS N . 30525 1 242 . 1 1 25 25 VAL H H 1 9.339 0.000 . 1 . . . . A 25 VAL H . 30525 1 243 . 1 1 25 25 VAL HA H 1 4.360 0.000 . 1 . . . . A 25 VAL HA . 30525 1 244 . 1 1 25 25 VAL HB H 1 2.110 0.000 . 1 . . . . A 25 VAL HB . 30525 1 245 . 1 1 25 25 VAL HG11 H 1 0.784 0.000 . 2 . . . . A 25 VAL HG11 . 30525 1 246 . 1 1 25 25 VAL HG12 H 1 0.784 0.000 . 2 . . . . A 25 VAL HG12 . 30525 1 247 . 1 1 25 25 VAL HG13 H 1 0.784 0.000 . 2 . . . . A 25 VAL HG13 . 30525 1 248 . 1 1 25 25 VAL HG21 H 1 0.738 0.000 . 2 . . . . A 25 VAL HG21 . 30525 1 249 . 1 1 25 25 VAL HG22 H 1 0.738 0.000 . 2 . . . . A 25 VAL HG22 . 30525 1 250 . 1 1 25 25 VAL HG23 H 1 0.738 0.000 . 2 . . . . A 25 VAL HG23 . 30525 1 251 . 1 1 25 25 VAL C C 13 175.246 0.000 . 1 . . . . A 25 VAL C . 30525 1 252 . 1 1 25 25 VAL CA C 13 59.418 0.019 . 1 . . . . A 25 VAL CA . 30525 1 253 . 1 1 25 25 VAL CB C 13 34.936 0.017 . 1 . . . . A 25 VAL CB . 30525 1 254 . 1 1 25 25 VAL CG1 C 13 21.585 0.001 . 1 . . . . A 25 VAL CG1 . 30525 1 255 . 1 1 25 25 VAL CG2 C 13 18.605 0.000 . 1 . . . . A 25 VAL CG2 . 30525 1 256 . 1 1 25 25 VAL N N 15 115.596 0.000 . 1 . . . . A 25 VAL N . 30525 1 257 . 1 1 26 26 CYS H H 1 9.338 0.000 . 1 . . . . A 26 CYS H . 30525 1 258 . 1 1 26 26 CYS HA H 1 4.810 0.000 . 1 . . . . A 26 CYS HA . 30525 1 259 . 1 1 26 26 CYS HB2 H 1 2.846 0.000 . 2 . . . . A 26 CYS HB2 . 30525 1 260 . 1 1 26 26 CYS HB3 H 1 2.414 0.000 . 2 . . . . A 26 CYS HB3 . 30525 1 261 . 1 1 26 26 CYS C C 13 174.966 0.000 . 1 . . . . A 26 CYS C . 30525 1 262 . 1 1 26 26 CYS CA C 13 55.262 0.015 . 1 . . . . A 26 CYS CA . 30525 1 263 . 1 1 26 26 CYS CB C 13 38.635 0.017 . 1 . . . . A 26 CYS CB . 30525 1 264 . 1 1 26 26 CYS N N 15 123.416 0.000 . 1 . . . . A 26 CYS N . 30525 1 265 . 1 1 27 27 GLY H H 1 8.296 0.000 . 1 . . . . A 27 GLY H . 30525 1 266 . 1 1 27 27 GLY HA2 H 1 4.120 0.000 . 1 . . . . A 27 GLY HA2 . 30525 1 267 . 1 1 27 27 GLY HA3 H 1 4.350 0.000 . 1 . . . . A 27 GLY HA3 . 30525 1 268 . 1 1 27 27 GLY CA C 13 45.377 0.000 . 1 . . . . A 27 GLY CA . 30525 1 269 . 1 1 27 27 GLY N N 15 117.828 0.000 . 1 . . . . A 27 GLY N . 30525 1 270 . 1 1 28 28 PRO HA H 1 4.359 0.000 . 1 . . . . A 28 PRO HA . 30525 1 271 . 1 1 28 28 PRO HB2 H 1 1.964 0.000 . 1 . . . . A 28 PRO HB2 . 30525 1 272 . 1 1 28 28 PRO HB3 H 1 2.318 0.000 . 1 . . . . A 28 PRO HB3 . 30525 1 273 . 1 1 28 28 PRO HG2 H 1 2.042 0.000 . 2 . . . . A 28 PRO HG2 . 30525 1 274 . 1 1 28 28 PRO HG3 H 1 1.965 0.000 . 2 . . . . A 28 PRO HG3 . 30525 1 275 . 1 1 28 28 PRO HD2 H 1 3.734 0.000 . 2 . . . . A 28 PRO HD2 . 30525 1 276 . 1 1 28 28 PRO HD3 H 1 3.659 0.000 . 2 . . . . A 28 PRO HD3 . 30525 1 277 . 1 1 28 28 PRO C C 13 176.696 0.000 . 1 . . . . A 28 PRO C . 30525 1 278 . 1 1 28 28 PRO CA C 13 64.422 0.000 . 1 . . . . A 28 PRO CA . 30525 1 279 . 1 1 28 28 PRO CB C 13 31.593 0.000 . 1 . . . . A 28 PRO CB . 30525 1 280 . 1 1 28 28 PRO CG C 13 27.133 0.000 . 1 . . . . A 28 PRO CG . 30525 1 281 . 1 1 28 28 PRO CD C 13 49.879 0.000 . 1 . . . . A 28 PRO CD . 30525 1 282 . 1 1 29 29 ASN H H 1 8.006 0.000 . 1 . . . . A 29 ASN H . 30525 1 283 . 1 1 29 29 ASN HA H 1 4.660 0.000 . 1 . . . . A 29 ASN HA . 30525 1 284 . 1 1 29 29 ASN HB2 H 1 3.075 0.000 . 2 . . . . A 29 ASN HB2 . 30525 1 285 . 1 1 29 29 ASN HB3 H 1 2.962 0.000 . 2 . . . . A 29 ASN HB3 . 30525 1 286 . 1 1 29 29 ASN HD21 H 1 7.704 0.000 . 2 . . . . A 29 ASN HD21 . 30525 1 287 . 1 1 29 29 ASN HD22 H 1 6.983 0.000 . 2 . . . . A 29 ASN HD22 . 30525 1 288 . 1 1 29 29 ASN C C 13 175.387 0.000 . 1 . . . . A 29 ASN C . 30525 1 289 . 1 1 29 29 ASN CA C 13 52.323 0.017 . 1 . . . . A 29 ASN CA . 30525 1 290 . 1 1 29 29 ASN CB C 13 37.738 0.016 . 1 . . . . A 29 ASN CB . 30525 1 291 . 1 1 29 29 ASN N N 15 114.044 0.000 . 1 . . . . A 29 ASN N . 30525 1 292 . 1 1 29 29 ASN ND2 N 15 111.625 0.000 . 1 . . . . A 29 ASN ND2 . 30525 1 293 . 1 1 30 30 GLY H H 1 8.183 0.000 . 1 . . . . A 30 GLY H . 30525 1 294 . 1 1 30 30 GLY HA2 H 1 3.831 0.000 . 2 . . . . A 30 GLY HA2 . 30525 1 295 . 1 1 30 30 GLY HA3 H 1 3.606 0.000 . 2 . . . . A 30 GLY HA3 . 30525 1 296 . 1 1 30 30 GLY C C 13 173.768 0.000 . 1 . . . . A 30 GLY C . 30525 1 297 . 1 1 30 30 GLY CA C 13 46.608 0.011 . 1 . . . . A 30 GLY CA . 30525 1 298 . 1 1 30 30 GLY N N 15 106.806 0.000 . 1 . . . . A 30 GLY N . 30525 1 299 . 1 1 31 31 PHE H H 1 7.064 0.000 . 1 . . . . A 31 PHE H . 30525 1 300 . 1 1 31 31 PHE HA H 1 5.339 0.000 . 1 . . . . A 31 PHE HA . 30525 1 301 . 1 1 31 31 PHE HB2 H 1 2.644 0.000 . 1 . . . . A 31 PHE HB2 . 30525 1 302 . 1 1 31 31 PHE HB3 H 1 2.952 0.000 . 1 . . . . A 31 PHE HB3 . 30525 1 303 . 1 1 31 31 PHE HD1 H 1 6.890 0.000 . 1 . . . . A 31 PHE HD1 . 30525 1 304 . 1 1 31 31 PHE HD2 H 1 6.890 0.000 . 1 . . . . A 31 PHE HD2 . 30525 1 305 . 1 1 31 31 PHE HE1 H 1 7.250 0.000 . 1 . . . . A 31 PHE HE1 . 30525 1 306 . 1 1 31 31 PHE HE2 H 1 7.250 0.000 . 1 . . . . A 31 PHE HE2 . 30525 1 307 . 1 1 31 31 PHE HZ H 1 7.226 0.000 . 1 . . . . A 31 PHE HZ . 30525 1 308 . 1 1 31 31 PHE C C 13 176.772 0.000 . 1 . . . . A 31 PHE C . 30525 1 309 . 1 1 31 31 PHE CA C 13 56.037 0.000 . 1 . . . . A 31 PHE CA . 30525 1 310 . 1 1 31 31 PHE CB C 13 42.332 0.000 . 1 . . . . A 31 PHE CB . 30525 1 311 . 1 1 31 31 PHE CD1 C 13 130.000 0.000 . 1 . . . . A 31 PHE CD1 . 30525 1 312 . 1 1 31 31 PHE CD2 C 13 130.000 0.000 . 1 . . . . A 31 PHE CD2 . 30525 1 313 . 1 1 31 31 PHE CE1 C 13 129.300 0.000 . 1 . . . . A 31 PHE CE1 . 30525 1 314 . 1 1 31 31 PHE CE2 C 13 129.300 0.000 . 1 . . . . A 31 PHE CE2 . 30525 1 315 . 1 1 31 31 PHE CZ C 13 127.583 0.000 . 1 . . . . A 31 PHE CZ . 30525 1 316 . 1 1 31 31 PHE N N 15 114.333 0.000 . 1 . . . . A 31 PHE N . 30525 1 317 . 1 1 32 32 CYS H H 1 8.805 0.000 . 1 . . . . A 32 CYS H . 30525 1 318 . 1 1 32 32 CYS HA H 1 5.042 0.000 . 1 . . . . A 32 CYS HA . 30525 1 319 . 1 1 32 32 CYS HB2 H 1 2.934 0.000 . 1 . . . . A 32 CYS HB2 . 30525 1 320 . 1 1 32 32 CYS HB3 H 1 2.934 0.000 . 1 . . . . A 32 CYS HB3 . 30525 1 321 . 1 1 32 32 CYS C C 13 175.847 0.000 . 1 . . . . A 32 CYS C . 30525 1 322 . 1 1 32 32 CYS CA C 13 55.572 0.000 . 1 . . . . A 32 CYS CA . 30525 1 323 . 1 1 32 32 CYS CB C 13 42.373 0.000 . 1 . . . . A 32 CYS CB . 30525 1 324 . 1 1 32 32 CYS N N 15 123.580 0.000 . 1 . . . . A 32 CYS N . 30525 1 325 . 1 1 33 33 GLY H H 1 9.171 0.000 . 1 . . . . A 33 GLY H . 30525 1 326 . 1 1 33 33 GLY HA2 H 1 4.120 0.000 . 2 . . . . A 33 GLY HA2 . 30525 1 327 . 1 1 33 33 GLY HA3 H 1 3.817 0.000 . 2 . . . . A 33 GLY HA3 . 30525 1 328 . 1 1 33 33 GLY CA C 13 47.848 0.000 . 1 . . . . A 33 GLY CA . 30525 1 329 . 1 1 33 33 GLY N N 15 117.484 0.000 . 1 . . . . A 33 GLY N . 30525 1 stop_ save_