################################### # 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 25585 _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' . . . 25585 1 2 '2D 1H-13C HSQC' . . . 25585 1 3 '2D 1H-1H TOCSY' . . . 25585 1 4 '2D DQF-COSY' . . . 25585 1 5 '2D 1H-1H NOESY' . . . 25585 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 PCA CA C 13 59.226 0.000 . 1 . . . A 1 PCA CA . 25585 1 2 . 1 1 1 1 PCA CB C 13 27.550 0.008 . 1 . . . A 1 PCA CB . 25585 1 3 . 1 1 1 1 PCA CG C 13 31.534 0.005 . 1 . . . A 1 PCA CG . 25585 1 4 . 1 1 1 1 PCA HA H 1 3.607 0.005 . 1 . . . A 1 PCA HA . 25585 1 5 . 1 1 1 1 PCA HB2 H 1 1.966 0.007 . 2 . . . A 1 PCA HB2 . 25585 1 6 . 1 1 1 1 PCA HB3 H 1 1.287 0.005 . 2 . . . A 1 PCA HB3 . 25585 1 7 . 1 1 1 1 PCA HG2 H 1 1.926 0.001 . 2 . . . A 1 PCA HG2 . 25585 1 8 . 1 1 1 1 PCA HG3 H 1 1.666 0.006 . 2 . . . A 1 PCA HG3 . 25585 1 9 . 1 1 1 1 PCA N N 15 124.827 0.000 . 1 . . . A 1 PCA N . 25585 1 10 . 1 1 2 2 TRP H H 1 8.039 0.002 . 1 . . . A 2 TRP H . 25585 1 11 . 1 1 2 2 TRP HA H 1 4.554 0.004 . 1 . . . A 2 TRP HA . 25585 1 12 . 1 1 2 2 TRP HB2 H 1 3.171 0.002 . 2 . . . A 2 TRP HB2 . 25585 1 13 . 1 1 2 2 TRP HB3 H 1 3.109 0.002 . 2 . . . A 2 TRP HB3 . 25585 1 14 . 1 1 2 2 TRP HD1 H 1 7.176 0.003 . 1 . . . A 2 TRP HD1 . 25585 1 15 . 1 1 2 2 TRP HE1 H 1 10.001 0.000 . 1 . . . A 2 TRP HE1 . 25585 1 16 . 1 1 2 2 TRP HE3 H 1 7.458 0.003 . 1 . . . A 2 TRP HE3 . 25585 1 17 . 1 1 2 2 TRP HZ2 H 1 7.433 0.003 . 1 . . . A 2 TRP HZ2 . 25585 1 18 . 1 1 2 2 TRP HZ3 H 1 7.042 0.003 . 1 . . . A 2 TRP HZ3 . 25585 1 19 . 1 1 2 2 TRP HH2 H 1 7.179 0.003 . 1 . . . A 2 TRP HH2 . 25585 1 20 . 1 1 2 2 TRP CA C 13 57.851 0.000 . 1 . . . A 2 TRP CA . 25585 1 21 . 1 1 2 2 TRP CB C 13 29.814 0.002 . 1 . . . A 2 TRP CB . 25585 1 22 . 1 1 2 2 TRP CD1 C 13 127.066 0.000 . 1 . . . A 2 TRP CD1 . 25585 1 23 . 1 1 2 2 TRP CE3 C 13 120.664 0.000 . 1 . . . A 2 TRP CE3 . 25585 1 24 . 1 1 2 2 TRP CZ2 C 13 114.196 0.000 . 1 . . . A 2 TRP CZ2 . 25585 1 25 . 1 1 2 2 TRP CZ3 C 13 121.863 0.000 . 1 . . . A 2 TRP CZ3 . 25585 1 26 . 1 1 2 2 TRP CH2 C 13 124.270 0.000 . 1 . . . A 2 TRP CH2 . 25585 1 27 . 1 1 2 2 TRP N N 15 121.278 0.000 . 1 . . . A 2 TRP N . 25585 1 28 . 1 1 2 2 TRP NE1 N 15 129.133 0.000 . 1 . . . A 2 TRP NE1 . 25585 1 29 . 1 1 3 3 CYS H H 1 7.958 0.004 . 1 . . . A 3 CYS H . 25585 1 30 . 1 1 3 3 CYS HA H 1 4.799 0.003 . 1 . . . A 3 CYS HA . 25585 1 31 . 1 1 3 3 CYS HB2 H 1 2.446 0.002 . 2 . . . A 3 CYS HB2 . 25585 1 32 . 1 1 3 3 CYS HB3 H 1 3.028 0.003 . 2 . . . A 3 CYS HB3 . 25585 1 33 . 1 1 3 3 CYS CA C 13 51.792 0.000 . 1 . . . A 3 CYS CA . 25585 1 34 . 1 1 3 3 CYS CB C 13 42.170 0.062 . 1 . . . A 3 CYS CB . 25585 1 35 . 1 1 3 3 CYS N N 15 120.614 0.000 . 1 . . . A 3 CYS N . 25585 1 36 . 1 1 4 4 GLN H H 1 8.737 0.002 . 1 . . . A 4 GLN H . 25585 1 37 . 1 1 4 4 GLN HA H 1 4.180 0.001 . 1 . . . A 4 GLN HA . 25585 1 38 . 1 1 4 4 GLN HB2 H 1 1.749 0.006 . 2 . . . A 4 GLN HB2 . 25585 1 39 . 1 1 4 4 GLN HB3 H 1 2.022 0.005 . 2 . . . A 4 GLN HB3 . 25585 1 40 . 1 1 4 4 GLN HG2 H 1 2.216 0.003 . 2 . . . A 4 GLN HG2 . 25585 1 41 . 1 1 4 4 GLN HG3 H 1 2.116 0.004 . 2 . . . A 4 GLN HG3 . 25585 1 42 . 1 1 4 4 GLN HE21 H 1 6.746 0.001 . 1 . . . A 4 GLN HE21 . 25585 1 43 . 1 1 4 4 GLN HE22 H 1 7.175 0.001 . 1 . . . A 4 GLN HE22 . 25585 1 44 . 1 1 4 4 GLN CA C 13 54.557 0.000 . 1 . . . A 4 GLN CA . 25585 1 45 . 1 1 4 4 GLN CB C 13 27.191 0.003 . 1 . . . A 4 GLN CB . 25585 1 46 . 1 1 4 4 GLN CG C 13 33.408 0.001 . 1 . . . A 4 GLN CG . 25585 1 47 . 1 1 4 4 GLN N N 15 121.450 0.000 . 1 . . . A 4 GLN N . 25585 1 48 . 1 1 4 4 GLN NE2 N 15 112.184 0.006 . 1 . . . A 4 GLN NE2 . 25585 1 49 . 1 1 5 5 PRO HA H 1 4.409 0.003 . 1 . . . A 5 PRO HA . 25585 1 50 . 1 1 5 5 PRO HB2 H 1 2.398 0.001 . 2 . . . A 5 PRO HB2 . 25585 1 51 . 1 1 5 5 PRO HB3 H 1 1.924 0.003 . 2 . . . A 5 PRO HB3 . 25585 1 52 . 1 1 5 5 PRO HG2 H 1 2.072 0.002 . 2 . . . A 5 PRO HG2 . 25585 1 53 . 1 1 5 5 PRO HG3 H 1 2.204 0.001 . 2 . . . A 5 PRO HG3 . 25585 1 54 . 1 1 5 5 PRO HD2 H 1 3.682 0.003 . 2 . . . A 5 PRO HD2 . 25585 1 55 . 1 1 5 5 PRO HD3 H 1 3.848 0.003 . 2 . . . A 5 PRO HD3 . 25585 1 56 . 1 1 5 5 PRO CA C 13 64.354 0.000 . 1 . . . A 5 PRO CA . 25585 1 57 . 1 1 5 5 PRO CB C 13 31.710 0.005 . 1 . . . A 5 PRO CB . 25585 1 58 . 1 1 5 5 PRO CG C 13 28.279 0.006 . 1 . . . A 5 PRO CG . 25585 1 59 . 1 1 5 5 PRO CD C 13 50.313 0.003 . 1 . . . A 5 PRO CD . 25585 1 60 . 1 1 6 6 GLY H H 1 8.948 0.002 . 1 . . . A 6 GLY H . 25585 1 61 . 1 1 6 6 GLY HA2 H 1 4.178 0.003 . 2 . . . A 6 GLY HA2 . 25585 1 62 . 1 1 6 6 GLY HA3 H 1 3.563 0.007 . 2 . . . A 6 GLY HA3 . 25585 1 63 . 1 1 6 6 GLY CA C 13 45.063 0.013 . 1 . . . A 6 GLY CA . 25585 1 64 . 1 1 6 6 GLY N N 15 111.865 0.000 . 1 . . . A 6 GLY N . 25585 1 65 . 1 1 7 7 TYR H H 1 8.300 0.003 . 1 . . . A 7 TYR H . 25585 1 66 . 1 1 7 7 TYR HA H 1 5.057 0.004 . 1 . . . A 7 TYR HA . 25585 1 67 . 1 1 7 7 TYR HB2 H 1 2.424 0.006 . 2 . . . A 7 TYR HB2 . 25585 1 68 . 1 1 7 7 TYR HB3 H 1 3.376 0.003 . 2 . . . A 7 TYR HB3 . 25585 1 69 . 1 1 7 7 TYR HD1 H 1 6.709 0.002 . 3 . . . A 7 TYR HD1 . 25585 1 70 . 1 1 7 7 TYR HD2 H 1 6.709 0.002 . 3 . . . A 7 TYR HD2 . 25585 1 71 . 1 1 7 7 TYR HE1 H 1 6.710 0.004 . 3 . . . A 7 TYR HE1 . 25585 1 72 . 1 1 7 7 TYR HE2 H 1 6.710 0.004 . 3 . . . A 7 TYR HE2 . 25585 1 73 . 1 1 7 7 TYR CA C 13 56.393 0.000 . 1 . . . A 7 TYR CA . 25585 1 74 . 1 1 7 7 TYR CB C 13 41.345 0.001 . 1 . . . A 7 TYR CB . 25585 1 75 . 1 1 7 7 TYR CD1 C 13 132.523 0.000 . 3 . . . A 7 TYR CD1 . 25585 1 76 . 1 1 7 7 TYR CD2 C 13 132.523 0.000 . 3 . . . A 7 TYR CD2 . 25585 1 77 . 1 1 7 7 TYR CE1 C 13 117.874 0.000 . 3 . . . A 7 TYR CE1 . 25585 1 78 . 1 1 7 7 TYR CE2 C 13 117.874 0.000 . 3 . . . A 7 TYR CE2 . 25585 1 79 . 1 1 7 7 TYR N N 15 120.136 0.000 . 1 . . . A 7 TYR N . 25585 1 80 . 1 1 8 8 ALA H H 1 9.286 0.003 . 1 . . . A 8 ALA H . 25585 1 81 . 1 1 8 8 ALA HA H 1 4.686 0.002 . 1 . . . A 8 ALA HA . 25585 1 82 . 1 1 8 8 ALA HB1 H 1 1.338 0.004 . 1 . . . A 8 ALA HB1 . 25585 1 83 . 1 1 8 8 ALA HB2 H 1 1.338 0.004 . 1 . . . A 8 ALA HB2 . 25585 1 84 . 1 1 8 8 ALA HB3 H 1 1.338 0.004 . 1 . . . A 8 ALA HB3 . 25585 1 85 . 1 1 8 8 ALA CA C 13 50.942 0.000 . 1 . . . A 8 ALA CA . 25585 1 86 . 1 1 8 8 ALA CB C 13 22.157 0.000 . 1 . . . A 8 ALA CB . 25585 1 87 . 1 1 8 8 ALA N N 15 121.599 0.000 . 1 . . . A 8 ALA N . 25585 1 88 . 1 1 9 9 TYR H H 1 9.112 0.002 . 1 . . . A 9 TYR H . 25585 1 89 . 1 1 9 9 TYR HA H 1 4.338 0.004 . 1 . . . A 9 TYR HA . 25585 1 90 . 1 1 9 9 TYR HB2 H 1 2.768 0.003 . 2 . . . A 9 TYR HB2 . 25585 1 91 . 1 1 9 9 TYR HB3 H 1 3.001 0.003 . 2 . . . A 9 TYR HB3 . 25585 1 92 . 1 1 9 9 TYR HD1 H 1 6.837 0.003 . 3 . . . A 9 TYR HD1 . 25585 1 93 . 1 1 9 9 TYR HD2 H 1 6.837 0.003 . 3 . . . A 9 TYR HD2 . 25585 1 94 . 1 1 9 9 TYR HE1 H 1 6.575 0.004 . 3 . . . A 9 TYR HE1 . 25585 1 95 . 1 1 9 9 TYR HE2 H 1 6.575 0.004 . 3 . . . A 9 TYR HE2 . 25585 1 96 . 1 1 9 9 TYR CA C 13 59.315 0.000 . 1 . . . A 9 TYR CA . 25585 1 97 . 1 1 9 9 TYR CB C 13 38.798 0.004 . 1 . . . A 9 TYR CB . 25585 1 98 . 1 1 9 9 TYR CD1 C 13 132.747 0.000 . 3 . . . A 9 TYR CD1 . 25585 1 99 . 1 1 9 9 TYR CD2 C 13 132.747 0.000 . 3 . . . A 9 TYR CD2 . 25585 1 100 . 1 1 9 9 TYR CE1 C 13 117.723 0.000 . 3 . . . A 9 TYR CE1 . 25585 1 101 . 1 1 9 9 TYR CE2 C 13 117.723 0.000 . 3 . . . A 9 TYR CE2 . 25585 1 102 . 1 1 9 9 TYR N N 15 124.797 0.000 . 1 . . . A 9 TYR N . 25585 1 103 . 1 1 10 10 ASN H H 1 8.210 0.002 . 1 . . . A 10 ASN H . 25585 1 104 . 1 1 10 10 ASN HA H 1 5.079 0.002 . 1 . . . A 10 ASN HA . 25585 1 105 . 1 1 10 10 ASN HB2 H 1 2.793 0.003 . 2 . . . A 10 ASN HB2 . 25585 1 106 . 1 1 10 10 ASN HB3 H 1 2.982 0.003 . 2 . . . A 10 ASN HB3 . 25585 1 107 . 1 1 10 10 ASN HD21 H 1 7.346 0.002 . 1 . . . A 10 ASN HD21 . 25585 1 108 . 1 1 10 10 ASN HD22 H 1 7.785 0.002 . 1 . . . A 10 ASN HD22 . 25585 1 109 . 1 1 10 10 ASN CA C 13 49.172 0.000 . 1 . . . A 10 ASN CA . 25585 1 110 . 1 1 10 10 ASN CB C 13 38.824 0.013 . 1 . . . A 10 ASN CB . 25585 1 111 . 1 1 10 10 ASN N N 15 128.087 0.000 . 1 . . . A 10 ASN N . 25585 1 112 . 1 1 10 10 ASN ND2 N 15 114.694 0.003 . 1 . . . A 10 ASN ND2 . 25585 1 113 . 1 1 11 11 PRO HA H 1 4.065 0.003 . 1 . . . A 11 PRO HA . 25585 1 114 . 1 1 11 11 PRO HB2 H 1 2.420 0.003 . 2 . . . A 11 PRO HB2 . 25585 1 115 . 1 1 11 11 PRO HB3 H 1 2.118 0.002 . 2 . . . A 11 PRO HB3 . 25585 1 116 . 1 1 11 11 PRO HG2 H 1 2.150 0.000 . 2 . . . A 11 PRO HG2 . 25585 1 117 . 1 1 11 11 PRO HG3 H 1 2.080 0.001 . 2 . . . A 11 PRO HG3 . 25585 1 118 . 1 1 11 11 PRO HD2 H 1 3.913 0.005 . 1 . . . A 11 PRO HD2 . 25585 1 119 . 1 1 11 11 PRO CA C 13 63.988 0.000 . 1 . . . A 11 PRO CA . 25585 1 120 . 1 1 11 11 PRO CB C 13 32.043 0.004 . 1 . . . A 11 PRO CB . 25585 1 121 . 1 1 11 11 PRO CG C 13 26.849 0.001 . 1 . . . A 11 PRO CG . 25585 1 122 . 1 1 11 11 PRO CD C 13 51.026 0.000 . 1 . . . A 11 PRO CD . 25585 1 123 . 1 1 12 12 VAL H H 1 7.570 0.003 . 1 . . . A 12 VAL H . 25585 1 124 . 1 1 12 12 VAL HA H 1 3.758 0.002 . 1 . . . A 12 VAL HA . 25585 1 125 . 1 1 12 12 VAL HB H 1 2.115 0.003 . 1 . . . A 12 VAL HB . 25585 1 126 . 1 1 12 12 VAL HG11 H 1 0.909 0.003 . 2 . . . A 12 VAL HG11 . 25585 1 127 . 1 1 12 12 VAL HG12 H 1 0.909 0.003 . 2 . . . A 12 VAL HG12 . 25585 1 128 . 1 1 12 12 VAL HG13 H 1 0.909 0.003 . 2 . . . A 12 VAL HG13 . 25585 1 129 . 1 1 12 12 VAL HG21 H 1 1.003 0.002 . 2 . . . A 12 VAL HG21 . 25585 1 130 . 1 1 12 12 VAL HG22 H 1 1.003 0.002 . 2 . . . A 12 VAL HG22 . 25585 1 131 . 1 1 12 12 VAL HG23 H 1 1.003 0.002 . 2 . . . A 12 VAL HG23 . 25585 1 132 . 1 1 12 12 VAL CA C 13 65.103 0.000 . 1 . . . A 12 VAL CA . 25585 1 133 . 1 1 12 12 VAL CB C 13 31.723 0.000 . 1 . . . A 12 VAL CB . 25585 1 134 . 1 1 12 12 VAL CG1 C 13 20.802 0.000 . 2 . . . A 12 VAL CG1 . 25585 1 135 . 1 1 12 12 VAL CG2 C 13 22.112 0.000 . 2 . . . A 12 VAL CG2 . 25585 1 136 . 1 1 12 12 VAL N N 15 119.341 0.000 . 1 . . . A 12 VAL N . 25585 1 137 . 1 1 13 13 LEU H H 1 6.902 0.003 . 1 . . . A 13 LEU H . 25585 1 138 . 1 1 13 13 LEU HA H 1 4.289 0.002 . 1 . . . A 13 LEU HA . 25585 1 139 . 1 1 13 13 LEU HB2 H 1 1.522 0.004 . 2 . . . A 13 LEU HB2 . 25585 1 140 . 1 1 13 13 LEU HB3 H 1 1.292 0.001 . 2 . . . A 13 LEU HB3 . 25585 1 141 . 1 1 13 13 LEU HG H 1 1.275 0.007 . 1 . . . A 13 LEU HG . 25585 1 142 . 1 1 13 13 LEU HD11 H 1 0.817 0.003 . 2 . . . A 13 LEU HD11 . 25585 1 143 . 1 1 13 13 LEU HD12 H 1 0.817 0.003 . 2 . . . A 13 LEU HD12 . 25585 1 144 . 1 1 13 13 LEU HD13 H 1 0.817 0.003 . 2 . . . A 13 LEU HD13 . 25585 1 145 . 1 1 13 13 LEU HD21 H 1 0.846 0.005 . 2 . . . A 13 LEU HD21 . 25585 1 146 . 1 1 13 13 LEU HD22 H 1 0.846 0.005 . 2 . . . A 13 LEU HD22 . 25585 1 147 . 1 1 13 13 LEU HD23 H 1 0.846 0.005 . 2 . . . A 13 LEU HD23 . 25585 1 148 . 1 1 13 13 LEU CA C 13 55.820 0.000 . 1 . . . A 13 LEU CA . 25585 1 149 . 1 1 13 13 LEU CB C 13 43.984 0.015 . 1 . . . A 13 LEU CB . 25585 1 150 . 1 1 13 13 LEU CD1 C 13 21.895 0.000 . 2 . . . A 13 LEU CD1 . 25585 1 151 . 1 1 13 13 LEU CD2 C 13 23.606 0.000 . 2 . . . A 13 LEU CD2 . 25585 1 152 . 1 1 13 13 LEU N N 15 116.412 0.000 . 1 . . . A 13 LEU N . 25585 1 153 . 1 1 14 14 GLY H H 1 8.387 0.002 . 1 . . . A 14 GLY H . 25585 1 154 . 1 1 14 14 GLY HA2 H 1 3.945 0.002 . 2 . . . A 14 GLY HA2 . 25585 1 155 . 1 1 14 14 GLY HA3 H 1 3.694 0.003 . 2 . . . A 14 GLY HA3 . 25585 1 156 . 1 1 14 14 GLY CA C 13 46.243 0.005 . 1 . . . A 14 GLY CA . 25585 1 157 . 1 1 14 14 GLY N N 15 108.651 0.000 . 1 . . . A 14 GLY N . 25585 1 158 . 1 1 15 15 ILE H H 1 6.727 0.002 . 1 . . . A 15 ILE H . 25585 1 159 . 1 1 15 15 ILE HA H 1 4.829 0.006 . 1 . . . A 15 ILE HA . 25585 1 160 . 1 1 15 15 ILE HB H 1 1.898 0.001 . 1 . . . A 15 ILE HB . 25585 1 161 . 1 1 15 15 ILE HG12 H 1 1.192 0.005 . 1 . . . A 15 ILE HG12 . 25585 1 162 . 1 1 15 15 ILE HG21 H 1 0.877 0.002 . 1 . . . A 15 ILE HG21 . 25585 1 163 . 1 1 15 15 ILE HG22 H 1 0.877 0.002 . 1 . . . A 15 ILE HG22 . 25585 1 164 . 1 1 15 15 ILE HG23 H 1 0.877 0.002 . 1 . . . A 15 ILE HG23 . 25585 1 165 . 1 1 15 15 ILE HD11 H 1 0.830 0.004 . 1 . . . A 15 ILE HD11 . 25585 1 166 . 1 1 15 15 ILE HD12 H 1 0.830 0.004 . 1 . . . A 15 ILE HD12 . 25585 1 167 . 1 1 15 15 ILE HD13 H 1 0.830 0.004 . 1 . . . A 15 ILE HD13 . 25585 1 168 . 1 1 15 15 ILE CA C 13 58.677 0.000 . 1 . . . A 15 ILE CA . 25585 1 169 . 1 1 15 15 ILE CB C 13 43.373 0.000 . 1 . . . A 15 ILE CB . 25585 1 170 . 1 1 15 15 ILE CG1 C 13 25.417 0.000 . 1 . . . A 15 ILE CG1 . 25585 1 171 . 1 1 15 15 ILE CG2 C 13 17.820 0.000 . 1 . . . A 15 ILE CG2 . 25585 1 172 . 1 1 15 15 ILE CD1 C 13 13.234 0.000 . 1 . . . A 15 ILE CD1 . 25585 1 173 . 1 1 15 15 ILE N N 15 109.703 0.000 . 1 . . . A 15 ILE N . 25585 1 174 . 1 1 16 16 CYS H H 1 8.811 0.002 . 1 . . . A 16 CYS H . 25585 1 175 . 1 1 16 16 CYS HA H 1 5.192 0.004 . 1 . . . A 16 CYS HA . 25585 1 176 . 1 1 16 16 CYS HB2 H 1 3.103 0.003 . 2 . . . A 16 CYS HB2 . 25585 1 177 . 1 1 16 16 CYS HB3 H 1 2.786 0.003 . 2 . . . A 16 CYS HB3 . 25585 1 178 . 1 1 16 16 CYS CA C 13 55.993 0.000 . 1 . . . A 16 CYS CA . 25585 1 179 . 1 1 16 16 CYS CB C 13 43.124 0.001 . 1 . . . A 16 CYS CB . 25585 1 180 . 1 1 16 16 CYS N N 15 120.648 0.000 . 1 . . . A 16 CYS N . 25585 1 181 . 1 1 17 17 THR H H 1 9.357 0.002 . 1 . . . A 17 THR H . 25585 1 182 . 1 1 17 17 THR HA H 1 4.859 0.003 . 1 . . . A 17 THR HA . 25585 1 183 . 1 1 17 17 THR HB H 1 4.262 0.005 . 1 . . . A 17 THR HB . 25585 1 184 . 1 1 17 17 THR HG21 H 1 1.207 0.003 . 1 . . . A 17 THR HG21 . 25585 1 185 . 1 1 17 17 THR HG22 H 1 1.207 0.003 . 1 . . . A 17 THR HG22 . 25585 1 186 . 1 1 17 17 THR HG23 H 1 1.207 0.003 . 1 . . . A 17 THR HG23 . 25585 1 187 . 1 1 17 17 THR CB C 13 69.862 0.000 . 1 . . . A 17 THR CB . 25585 1 188 . 1 1 17 17 THR CG2 C 13 21.471 0.000 . 1 . . . A 17 THR CG2 . 25585 1 189 . 1 1 17 17 THR N N 15 116.440 0.000 . 1 . . . A 17 THR N . 25585 1 190 . 1 1 18 18 ILE H H 1 8.493 0.002 . 1 . . . A 18 ILE H . 25585 1 191 . 1 1 18 18 ILE HA H 1 3.392 0.003 . 1 . . . A 18 ILE HA . 25585 1 192 . 1 1 18 18 ILE HB H 1 1.306 0.002 . 1 . . . A 18 ILE HB . 25585 1 193 . 1 1 18 18 ILE HG12 H 1 0.874 0.001 . 2 . . . A 18 ILE HG12 . 25585 1 194 . 1 1 18 18 ILE HG13 H 1 0.995 0.002 . 2 . . . A 18 ILE HG13 . 25585 1 195 . 1 1 18 18 ILE HG21 H 1 0.701 0.003 . 1 . . . A 18 ILE HG21 . 25585 1 196 . 1 1 18 18 ILE HG22 H 1 0.701 0.003 . 1 . . . A 18 ILE HG22 . 25585 1 197 . 1 1 18 18 ILE HG23 H 1 0.701 0.003 . 1 . . . A 18 ILE HG23 . 25585 1 198 . 1 1 18 18 ILE HD11 H 1 0.669 0.003 . 1 . . . A 18 ILE HD11 . 25585 1 199 . 1 1 18 18 ILE HD12 H 1 0.669 0.003 . 1 . . . A 18 ILE HD12 . 25585 1 200 . 1 1 18 18 ILE HD13 H 1 0.669 0.003 . 1 . . . A 18 ILE HD13 . 25585 1 201 . 1 1 18 18 ILE CA C 13 62.208 0.000 . 1 . . . A 18 ILE CA . 25585 1 202 . 1 1 18 18 ILE CB C 13 38.935 0.000 . 1 . . . A 18 ILE CB . 25585 1 203 . 1 1 18 18 ILE CG1 C 13 28.911 0.001 . 1 . . . A 18 ILE CG1 . 25585 1 204 . 1 1 18 18 ILE CG2 C 13 16.328 0.000 . 1 . . . A 18 ILE CG2 . 25585 1 205 . 1 1 18 18 ILE CD1 C 13 13.524 0.000 . 1 . . . A 18 ILE CD1 . 25585 1 206 . 1 1 18 18 ILE N N 15 124.956 0.000 . 1 . . . A 18 ILE N . 25585 1 207 . 1 1 19 19 THR H H 1 8.060 0.004 . 1 . . . A 19 THR H . 25585 1 208 . 1 1 19 19 THR HA H 1 4.331 0.003 . 1 . . . A 19 THR HA . 25585 1 209 . 1 1 19 19 THR HB H 1 4.072 0.001 . 1 . . . A 19 THR HB . 25585 1 210 . 1 1 19 19 THR HG21 H 1 1.081 0.002 . 1 . . . A 19 THR HG21 . 25585 1 211 . 1 1 19 19 THR HG22 H 1 1.081 0.002 . 1 . . . A 19 THR HG22 . 25585 1 212 . 1 1 19 19 THR HG23 H 1 1.081 0.002 . 1 . . . A 19 THR HG23 . 25585 1 213 . 1 1 19 19 THR CA C 13 61.222 0.000 . 1 . . . A 19 THR CA . 25585 1 214 . 1 1 19 19 THR CB C 13 69.839 0.000 . 1 . . . A 19 THR CB . 25585 1 215 . 1 1 19 19 THR CG2 C 13 21.628 0.000 . 1 . . . A 19 THR CG2 . 25585 1 216 . 1 1 19 19 THR N N 15 119.997 0.000 . 1 . . . A 19 THR N . 25585 1 217 . 1 1 20 20 LEU H H 1 8.354 0.002 . 1 . . . A 20 LEU H . 25585 1 218 . 1 1 20 20 LEU HA H 1 4.287 0.002 . 1 . . . A 20 LEU HA . 25585 1 219 . 1 1 20 20 LEU HB2 H 1 1.609 0.000 . 2 . . . A 20 LEU HB2 . 25585 1 220 . 1 1 20 20 LEU HB3 H 1 1.572 0.001 . 2 . . . A 20 LEU HB3 . 25585 1 221 . 1 1 20 20 LEU HG H 1 1.574 0.002 . 1 . . . A 20 LEU HG . 25585 1 222 . 1 1 20 20 LEU HD11 H 1 0.893 0.004 . 2 . . . A 20 LEU HD11 . 25585 1 223 . 1 1 20 20 LEU HD12 H 1 0.893 0.004 . 2 . . . A 20 LEU HD12 . 25585 1 224 . 1 1 20 20 LEU HD13 H 1 0.893 0.004 . 2 . . . A 20 LEU HD13 . 25585 1 225 . 1 1 20 20 LEU HD21 H 1 0.852 0.006 . 2 . . . A 20 LEU HD21 . 25585 1 226 . 1 1 20 20 LEU HD22 H 1 0.852 0.006 . 2 . . . A 20 LEU HD22 . 25585 1 227 . 1 1 20 20 LEU HD23 H 1 0.852 0.006 . 2 . . . A 20 LEU HD23 . 25585 1 228 . 1 1 20 20 LEU CA C 13 56.119 0.000 . 1 . . . A 20 LEU CA . 25585 1 229 . 1 1 20 20 LEU CB C 13 42.079 0.000 . 1 . . . A 20 LEU CB . 25585 1 230 . 1 1 20 20 LEU CG C 13 26.996 0.000 . 1 . . . A 20 LEU CG . 25585 1 231 . 1 1 20 20 LEU CD1 C 13 24.577 0.000 . 2 . . . A 20 LEU CD1 . 25585 1 232 . 1 1 20 20 LEU CD2 C 13 25.304 0.000 . 2 . . . A 20 LEU CD2 . 25585 1 233 . 1 1 20 20 LEU N N 15 125.150 0.000 . 1 . . . A 20 LEU N . 25585 1 234 . 1 1 21 21 SER H H 1 8.274 0.001 . 1 . . . A 21 SER H . 25585 1 235 . 1 1 21 21 SER HA H 1 4.350 0.002 . 1 . . . A 21 SER HA . 25585 1 236 . 1 1 21 21 SER HB2 H 1 3.846 0.004 . 1 . . . A 21 SER HB2 . 25585 1 237 . 1 1 21 21 SER CA C 13 58.899 0.000 . 1 . . . A 21 SER CA . 25585 1 238 . 1 1 21 21 SER CB C 13 63.363 0.000 . 1 . . . A 21 SER CB . 25585 1 239 . 1 1 21 21 SER N N 15 115.796 0.000 . 1 . . . A 21 SER N . 25585 1 240 . 1 1 22 22 ARG H H 1 8.149 0.002 . 1 . . . A 22 ARG H . 25585 1 241 . 1 1 22 22 ARG HA H 1 4.289 0.003 . 1 . . . A 22 ARG HA . 25585 1 242 . 1 1 22 22 ARG HB2 H 1 1.587 0.003 . 2 . . . A 22 ARG HB2 . 25585 1 243 . 1 1 22 22 ARG HB3 H 1 1.815 0.005 . 2 . . . A 22 ARG HB3 . 25585 1 244 . 1 1 22 22 ARG HG2 H 1 1.541 0.003 . 1 . . . A 22 ARG HG2 . 25585 1 245 . 1 1 22 22 ARG HD2 H 1 3.072 0.004 . 1 . . . A 22 ARG HD2 . 25585 1 246 . 1 1 22 22 ARG HE H 1 7.237 0.001 . 1 . . . A 22 ARG HE . 25585 1 247 . 1 1 22 22 ARG CA C 13 54.946 0.000 . 1 . . . A 22 ARG CA . 25585 1 248 . 1 1 22 22 ARG CB C 13 30.369 0.014 . 1 . . . A 22 ARG CB . 25585 1 249 . 1 1 22 22 ARG CG C 13 27.032 0.000 . 1 . . . A 22 ARG CG . 25585 1 250 . 1 1 22 22 ARG CD C 13 43.088 0.000 . 1 . . . A 22 ARG CD . 25585 1 251 . 1 1 22 22 ARG N N 15 122.561 0.000 . 1 . . . A 22 ARG N . 25585 1 252 . 1 1 23 23 ILE H H 1 8.002 0.003 . 1 . . . A 23 ILE H . 25585 1 253 . 1 1 23 23 ILE HA H 1 4.001 0.002 . 1 . . . A 23 ILE HA . 25585 1 254 . 1 1 23 23 ILE HB H 1 1.829 0.005 . 1 . . . A 23 ILE HB . 25585 1 255 . 1 1 23 23 ILE HG12 H 1 1.452 0.005 . 2 . . . A 23 ILE HG12 . 25585 1 256 . 1 1 23 23 ILE HG13 H 1 1.128 0.004 . 2 . . . A 23 ILE HG13 . 25585 1 257 . 1 1 23 23 ILE HG21 H 1 0.815 0.002 . 1 . . . A 23 ILE HG21 . 25585 1 258 . 1 1 23 23 ILE HG22 H 1 0.815 0.002 . 1 . . . A 23 ILE HG22 . 25585 1 259 . 1 1 23 23 ILE HG23 H 1 0.815 0.002 . 1 . . . A 23 ILE HG23 . 25585 1 260 . 1 1 23 23 ILE HD11 H 1 0.806 0.004 . 1 . . . A 23 ILE HD11 . 25585 1 261 . 1 1 23 23 ILE HD12 H 1 0.806 0.004 . 1 . . . A 23 ILE HD12 . 25585 1 262 . 1 1 23 23 ILE HD13 H 1 0.806 0.004 . 1 . . . A 23 ILE HD13 . 25585 1 263 . 1 1 23 23 ILE CA C 13 61.671 0.000 . 1 . . . A 23 ILE CA . 25585 1 264 . 1 1 23 23 ILE CB C 13 38.383 0.000 . 1 . . . A 23 ILE CB . 25585 1 265 . 1 1 23 23 ILE CG1 C 13 27.424 0.011 . 1 . . . A 23 ILE CG1 . 25585 1 266 . 1 1 23 23 ILE CG2 C 13 17.217 0.000 . 1 . . . A 23 ILE CG2 . 25585 1 267 . 1 1 23 23 ILE CD1 C 13 12.701 0.000 . 1 . . . A 23 ILE CD1 . 25585 1 268 . 1 1 23 23 ILE N N 15 121.335 0.000 . 1 . . . A 23 ILE N . 25585 1 269 . 1 1 24 24 GLU H H 1 8.317 0.001 . 1 . . . A 24 GLU H . 25585 1 270 . 1 1 24 24 GLU HA H 1 4.209 0.002 . 1 . . . A 24 GLU HA . 25585 1 271 . 1 1 24 24 GLU HB2 H 1 1.864 0.004 . 1 . . . A 24 GLU HB2 . 25585 1 272 . 1 1 24 24 GLU HG2 H 1 2.306 0.001 . 2 . . . A 24 GLU HG2 . 25585 1 273 . 1 1 24 24 GLU HG3 H 1 2.376 0.000 . 2 . . . A 24 GLU HG3 . 25585 1 274 . 1 1 24 24 GLU CA C 13 56.115 0.000 . 1 . . . A 24 GLU CA . 25585 1 275 . 1 1 24 24 GLU CB C 13 29.306 0.000 . 1 . . . A 24 GLU CB . 25585 1 276 . 1 1 24 24 GLU CG C 13 33.586 0.005 . 1 . . . A 24 GLU CG . 25585 1 277 . 1 1 24 24 GLU N N 15 122.372 0.000 . 1 . . . A 24 GLU N . 25585 1 278 . 1 1 25 25 HIS H H 1 8.323 0.002 . 1 . . . A 25 HIS H . 25585 1 279 . 1 1 25 25 HIS HA H 1 5.022 0.005 . 1 . . . A 25 HIS HA . 25585 1 280 . 1 1 25 25 HIS HB2 H 1 3.159 0.005 . 1 . . . A 25 HIS HB2 . 25585 1 281 . 1 1 25 25 HIS HD2 H 1 7.285 0.003 . 1 . . . A 25 HIS HD2 . 25585 1 282 . 1 1 25 25 HIS HE1 H 1 8.546 0.007 . 1 . . . A 25 HIS HE1 . 25585 1 283 . 1 1 25 25 HIS CA C 13 52.772 0.000 . 1 . . . A 25 HIS CA . 25585 1 284 . 1 1 25 25 HIS CB C 13 28.551 0.000 . 1 . . . A 25 HIS CB . 25585 1 285 . 1 1 25 25 HIS CD2 C 13 120.375 0.000 . 1 . . . A 25 HIS CD2 . 25585 1 286 . 1 1 25 25 HIS CE1 C 13 135.955 0.000 . 1 . . . A 25 HIS CE1 . 25585 1 287 . 1 1 25 25 HIS N N 15 118.365 0.000 . 1 . . . A 25 HIS N . 25585 1 288 . 1 1 26 26 PRO HA H 1 4.468 0.003 . 1 . . . A 26 PRO HA . 25585 1 289 . 1 1 26 26 PRO HB2 H 1 1.993 0.003 . 2 . . . A 26 PRO HB2 . 25585 1 290 . 1 1 26 26 PRO HB3 H 1 2.333 0.004 . 2 . . . A 26 PRO HB3 . 25585 1 291 . 1 1 26 26 PRO HG2 H 1 2.026 0.004 . 1 . . . A 26 PRO HG2 . 25585 1 292 . 1 1 26 26 PRO HD2 H 1 3.605 0.002 . 2 . . . A 26 PRO HD2 . 25585 1 293 . 1 1 26 26 PRO HD3 H 1 3.648 0.004 . 2 . . . A 26 PRO HD3 . 25585 1 294 . 1 1 26 26 PRO CA C 13 63.834 0.000 . 1 . . . A 26 PRO CA . 25585 1 295 . 1 1 26 26 PRO CB C 13 31.936 0.009 . 1 . . . A 26 PRO CB . 25585 1 296 . 1 1 26 26 PRO CG C 13 27.203 0.000 . 1 . . . A 26 PRO CG . 25585 1 297 . 1 1 26 26 PRO CD C 13 50.482 0.001 . 1 . . . A 26 PRO CD . 25585 1 298 . 1 1 27 27 GLY H H 1 8.594 0.002 . 1 . . . A 27 GLY H . 25585 1 299 . 1 1 27 27 GLY HA2 H 1 3.937 0.001 . 1 . . . A 27 GLY HA2 . 25585 1 300 . 1 1 27 27 GLY CA C 13 45.212 0.000 . 1 . . . A 27 GLY CA . 25585 1 301 . 1 1 27 27 GLY N N 15 108.880 0.000 . 1 . . . A 27 GLY N . 25585 1 302 . 1 1 28 28 ASN H H 1 8.154 0.002 . 1 . . . A 28 ASN H . 25585 1 303 . 1 1 28 28 ASN HA H 1 4.665 0.001 . 1 . . . A 28 ASN HA . 25585 1 304 . 1 1 28 28 ASN HB2 H 1 2.672 0.002 . 1 . . . A 28 ASN HB2 . 25585 1 305 . 1 1 28 28 ASN HD21 H 1 6.870 0.002 . 1 . . . A 28 ASN HD21 . 25585 1 306 . 1 1 28 28 ASN HD22 H 1 7.502 0.001 . 1 . . . A 28 ASN HD22 . 25585 1 307 . 1 1 28 28 ASN CA C 13 52.967 0.000 . 1 . . . A 28 ASN CA . 25585 1 308 . 1 1 28 28 ASN CB C 13 38.579 0.000 . 1 . . . A 28 ASN CB . 25585 1 309 . 1 1 28 28 ASN N N 15 118.144 0.000 . 1 . . . A 28 ASN N . 25585 1 310 . 1 1 28 28 ASN ND2 N 15 112.145 0.005 . 1 . . . A 28 ASN ND2 . 25585 1 311 . 1 1 29 29 TYR H H 1 8.058 0.004 . 1 . . . A 29 TYR H . 25585 1 312 . 1 1 29 29 TYR HA H 1 4.520 0.004 . 1 . . . A 29 TYR HA . 25585 1 313 . 1 1 29 29 TYR HB2 H 1 2.782 0.003 . 2 . . . A 29 TYR HB2 . 25585 1 314 . 1 1 29 29 TYR HB3 H 1 2.990 0.003 . 2 . . . A 29 TYR HB3 . 25585 1 315 . 1 1 29 29 TYR HD1 H 1 7.040 0.004 . 3 . . . A 29 TYR HD1 . 25585 1 316 . 1 1 29 29 TYR HD2 H 1 7.040 0.004 . 3 . . . A 29 TYR HD2 . 25585 1 317 . 1 1 29 29 TYR HE1 H 1 6.765 0.003 . 3 . . . A 29 TYR HE1 . 25585 1 318 . 1 1 29 29 TYR HE2 H 1 6.765 0.003 . 3 . . . A 29 TYR HE2 . 25585 1 319 . 1 1 29 29 TYR CA C 13 57.544 0.000 . 1 . . . A 29 TYR CA . 25585 1 320 . 1 1 29 29 TYR CB C 13 39.011 0.004 . 1 . . . A 29 TYR CB . 25585 1 321 . 1 1 29 29 TYR CD1 C 13 133.274 0.000 . 3 . . . A 29 TYR CD1 . 25585 1 322 . 1 1 29 29 TYR CD2 C 13 133.274 0.000 . 3 . . . A 29 TYR CD2 . 25585 1 323 . 1 1 29 29 TYR CE1 C 13 117.983 0.000 . 3 . . . A 29 TYR CE1 . 25585 1 324 . 1 1 29 29 TYR CE2 C 13 117.983 0.000 . 3 . . . A 29 TYR CE2 . 25585 1 325 . 1 1 29 29 TYR N N 15 119.962 0.000 . 1 . . . A 29 TYR N . 25585 1 326 . 1 1 30 30 ASP H H 1 8.226 0.001 . 1 . . . A 30 ASP H . 25585 1 327 . 1 1 30 30 ASP HA H 1 4.679 0.001 . 1 . . . A 30 ASP HA . 25585 1 328 . 1 1 30 30 ASP HB2 H 1 2.783 0.002 . 2 . . . A 30 ASP HB2 . 25585 1 329 . 1 1 30 30 ASP HB3 H 1 2.659 0.003 . 2 . . . A 30 ASP HB3 . 25585 1 330 . 1 1 30 30 ASP CA C 13 52.827 0.000 . 1 . . . A 30 ASP CA . 25585 1 331 . 1 1 30 30 ASP CB C 13 38.567 0.002 . 1 . . . A 30 ASP CB . 25585 1 332 . 1 1 30 30 ASP N N 15 120.874 0.000 . 1 . . . A 30 ASP N . 25585 1 333 . 1 1 31 31 TYR H H 1 7.624 0.005 . 1 . . . A 31 TYR H . 25585 1 334 . 1 1 31 31 TYR HA H 1 4.423 0.006 . 1 . . . A 31 TYR HA . 25585 1 335 . 1 1 31 31 TYR HB2 H 1 2.923 0.003 . 2 . . . A 31 TYR HB2 . 25585 1 336 . 1 1 31 31 TYR HB3 H 1 3.070 0.002 . 2 . . . A 31 TYR HB3 . 25585 1 337 . 1 1 31 31 TYR HD1 H 1 7.077 0.004 . 3 . . . A 31 TYR HD1 . 25585 1 338 . 1 1 31 31 TYR HD2 H 1 7.077 0.004 . 3 . . . A 31 TYR HD2 . 25585 1 339 . 1 1 31 31 TYR HE1 H 1 6.805 0.002 . 3 . . . A 31 TYR HE1 . 25585 1 340 . 1 1 31 31 TYR HE2 H 1 6.805 0.002 . 3 . . . A 31 TYR HE2 . 25585 1 341 . 1 1 31 31 TYR CA C 13 58.331 0.000 . 1 . . . A 31 TYR CA . 25585 1 342 . 1 1 31 31 TYR CB C 13 38.919 0.005 . 1 . . . A 31 TYR CB . 25585 1 343 . 1 1 31 31 TYR CD1 C 13 133.265 0.000 . 3 . . . A 31 TYR CD1 . 25585 1 344 . 1 1 31 31 TYR CD2 C 13 133.265 0.000 . 3 . . . A 31 TYR CD2 . 25585 1 345 . 1 1 31 31 TYR CE1 C 13 117.922 0.000 . 3 . . . A 31 TYR CE1 . 25585 1 346 . 1 1 31 31 TYR CE2 C 13 117.922 0.000 . 3 . . . A 31 TYR CE2 . 25585 1 347 . 1 1 31 31 TYR N N 15 123.180 0.000 . 1 . . . A 31 TYR N . 25585 1 stop_ save_