################################### # 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 34069 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 34069 1 2 '2D 1H-13C HSQC' . . . 34069 1 3 '3D HNCACB' . . . 34069 1 4 '3D CBCA(CO)NH' . . . 34069 1 5 '3D HCCH-TOCSY' . . . 34069 1 6 '3D 1H-15N NOESY' . . . 34069 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 LYS HA H 1 3.988 0.003 . 1 . 2 . A 1 LYS HA . 34069 1 2 . 1 1 1 1 LYS HB2 H 1 1.874 0.020 . 1 . 277 . A 1 LYS HB2 . 34069 1 3 . 1 1 1 1 LYS HB3 H 1 1.874 0.020 . 1 . 4 . A 1 LYS HB3 . 34069 1 4 . 1 1 1 1 LYS HG2 H 1 1.379 0.008 . 1 . 280 . A 1 LYS HG2 . 34069 1 5 . 1 1 1 1 LYS HG3 H 1 1.379 0.008 . 1 . 6 . A 1 LYS HG3 . 34069 1 6 . 1 1 1 1 LYS HD2 H 1 1.673 0.020 . 1 . 278 . A 1 LYS HD2 . 34069 1 7 . 1 1 1 1 LYS HD3 H 1 1.673 0.020 . 1 . 8 . A 1 LYS HD3 . 34069 1 8 . 1 1 1 1 LYS HE2 H 1 2.974 0.001 . 1 . 279 . A 1 LYS HE2 . 34069 1 9 . 1 1 1 1 LYS HE3 H 1 2.974 0.001 . 1 . 10 . A 1 LYS HE3 . 34069 1 10 . 1 1 1 1 LYS CA C 13 55.410 0.200 . 1 . 1 . A 1 LYS CA . 34069 1 11 . 1 1 1 1 LYS CB C 13 33.249 0.200 . 1 . 3 . A 1 LYS CB . 34069 1 12 . 1 1 1 1 LYS CG C 13 23.785 0.200 . 1 . 5 . A 1 LYS CG . 34069 1 13 . 1 1 1 1 LYS CD C 13 29.160 0.200 . 1 . 7 . A 1 LYS CD . 34069 1 14 . 1 1 1 1 LYS CE C 13 41.876 0.001 . 1 . 9 . A 1 LYS CE . 34069 1 15 . 1 1 2 2 CYS H H 1 9.044 0.020 . 1 . 12 . A 2 CYS H . 34069 1 16 . 1 1 2 2 CYS HA H 1 4.671 0.020 . 1 . 14 . A 2 CYS HA . 34069 1 17 . 1 1 2 2 CYS HB2 H 1 3.274 0.010 . 2 . 16 . A 2 CYS HB2 . 34069 1 18 . 1 1 2 2 CYS HB3 H 1 3.110 0.020 . 2 . 17 . A 2 CYS HB3 . 34069 1 19 . 1 1 2 2 CYS CA C 13 55.784 0.200 . 1 . 13 . A 2 CYS CA . 34069 1 20 . 1 1 2 2 CYS CB C 13 41.505 0.200 . 1 . 15 . A 2 CYS CB . 34069 1 21 . 1 1 2 2 CYS N N 15 122.372 0.200 . 1 . 11 . A 2 CYS N . 34069 1 22 . 1 1 3 3 ASN H H 1 9.027 0.020 . 1 . 19 . A 3 ASN H . 34069 1 23 . 1 1 3 3 ASN HA H 1 4.668 0.009 . 1 . 20 . A 3 ASN HA . 34069 1 24 . 1 1 3 3 ASN HB2 H 1 2.852 0.003 . 1 . 281 . A 3 ASN HB2 . 34069 1 25 . 1 1 3 3 ASN HB3 H 1 2.852 0.003 . 1 . 21 . A 3 ASN HB3 . 34069 1 26 . 1 1 3 3 ASN HD21 H 1 7.655 0.020 . 1 . 23 . A 3 ASN HD21 . 34069 1 27 . 1 1 3 3 ASN HD22 H 1 6.910 0.020 . 1 . 24 . A 3 ASN HD22 . 34069 1 28 . 1 1 3 3 ASN N N 15 124.528 0.049 . 1 . 18 . A 3 ASN N . 34069 1 29 . 1 1 3 3 ASN ND2 N 15 112.528 0.063 . 1 . 22 . A 3 ASN ND2 . 34069 1 30 . 1 1 4 4 THR H H 1 7.644 0.020 . 1 . 26 . A 4 THR H . 34069 1 31 . 1 1 4 4 THR HA H 1 4.490 0.002 . 1 . 28 . A 4 THR HA . 34069 1 32 . 1 1 4 4 THR HB H 1 4.543 0.003 . 1 . 30 . A 4 THR HB . 34069 1 33 . 1 1 4 4 THR HG21 H 1 1.255 0.003 . 1 . 31 . A 4 THR HG21 . 34069 1 34 . 1 1 4 4 THR HG22 H 1 1.255 0.003 . 1 . 31 . A 4 THR HG22 . 34069 1 35 . 1 1 4 4 THR HG23 H 1 1.255 0.003 . 1 . 31 . A 4 THR HG23 . 34069 1 36 . 1 1 4 4 THR CA C 13 61.256 0.200 . 1 . 27 . A 4 THR CA . 34069 1 37 . 1 1 4 4 THR CB C 13 70.992 0.200 . 1 . 29 . A 4 THR CB . 34069 1 38 . 1 1 4 4 THR CG2 C 13 21.708 0.200 . 1 . 32 . A 4 THR CG2 . 34069 1 39 . 1 1 4 4 THR N N 15 111.085 0.030 . 1 . 25 . A 4 THR N . 34069 1 40 . 1 1 5 5 ALA H H 1 8.773 0.021 . 1 . 34 . A 5 ALA H . 34069 1 41 . 1 1 5 5 ALA HA H 1 4.186 0.020 . 1 . 36 . A 5 ALA HA . 34069 1 42 . 1 1 5 5 ALA HB1 H 1 1.463 0.020 . 1 . 37 . A 5 ALA HB1 . 34069 1 43 . 1 1 5 5 ALA HB2 H 1 1.463 0.020 . 1 . 37 . A 5 ALA HB2 . 34069 1 44 . 1 1 5 5 ALA HB3 H 1 1.463 0.020 . 1 . 37 . A 5 ALA HB3 . 34069 1 45 . 1 1 5 5 ALA CA C 13 54.787 0.200 . 1 . 35 . A 5 ALA CA . 34069 1 46 . 1 1 5 5 ALA CB C 13 18.544 0.200 . 1 . 38 . A 5 ALA CB . 34069 1 47 . 1 1 5 5 ALA N N 15 122.949 0.013 . 1 . 33 . A 5 ALA N . 34069 1 48 . 1 1 6 6 THR H H 1 7.990 0.020 . 1 . 40 . A 6 THR H . 34069 1 49 . 1 1 6 6 THR HA H 1 4.251 0.002 . 1 . 42 . A 6 THR HA . 34069 1 50 . 1 1 6 6 THR HB H 1 4.185 0.020 . 1 . 44 . A 6 THR HB . 34069 1 51 . 1 1 6 6 THR HG21 H 1 1.185 0.020 . 1 . 45 . A 6 THR HG21 . 34069 1 52 . 1 1 6 6 THR HG22 H 1 1.185 0.020 . 1 . 45 . A 6 THR HG22 . 34069 1 53 . 1 1 6 6 THR HG23 H 1 1.185 0.020 . 1 . 45 . A 6 THR HG23 . 34069 1 54 . 1 1 6 6 THR CA C 13 63.480 0.200 . 1 . 41 . A 6 THR CA . 34069 1 55 . 1 1 6 6 THR CB C 13 69.199 0.200 . 1 . 43 . A 6 THR CB . 34069 1 56 . 1 1 6 6 THR N N 15 109.621 0.031 . 1 . 39 . A 6 THR N . 34069 1 57 . 1 1 7 7 CYS H H 1 8.153 0.001 . 1 . 47 . A 7 CYS H . 34069 1 58 . 1 1 7 7 CYS HA H 1 4.509 0.020 . 1 . 49 . A 7 CYS HA . 34069 1 59 . 1 1 7 7 CYS HB2 H 1 3.264 0.011 . 2 . 51 . A 7 CYS HB2 . 34069 1 60 . 1 1 7 7 CYS HB3 H 1 3.049 0.012 . 2 . 52 . A 7 CYS HB3 . 34069 1 61 . 1 1 7 7 CYS CA C 13 56.730 0.200 . 1 . 48 . A 7 CYS CA . 34069 1 62 . 1 1 7 7 CYS CB C 13 41.122 0.200 . 1 . 50 . A 7 CYS CB . 34069 1 63 . 1 1 7 7 CYS N N 15 120.674 0.011 . 1 . 46 . A 7 CYS N . 34069 1 64 . 1 1 8 8 ALA H H 1 8.239 0.001 . 1 . 54 . A 8 ALA H . 34069 1 65 . 1 1 8 8 ALA HA H 1 4.252 0.001 . 1 . 56 . A 8 ALA HA . 34069 1 66 . 1 1 8 8 ALA HB1 H 1 1.427 0.016 . 1 . 57 . A 8 ALA HB1 . 34069 1 67 . 1 1 8 8 ALA HB2 H 1 1.427 0.016 . 1 . 57 . A 8 ALA HB2 . 34069 1 68 . 1 1 8 8 ALA HB3 H 1 1.427 0.016 . 1 . 57 . A 8 ALA HB3 . 34069 1 69 . 1 1 8 8 ALA CA C 13 54.018 0.200 . 1 . 55 . A 8 ALA CA . 34069 1 70 . 1 1 8 8 ALA CB C 13 18.643 0.200 . 1 . 58 . A 8 ALA CB . 34069 1 71 . 1 1 8 8 ALA N N 15 124.554 0.030 . 1 . 53 . A 8 ALA N . 34069 1 72 . 1 1 9 9 THR H H 1 8.191 0.020 . 1 . 60 . A 9 THR H . 34069 1 73 . 1 1 9 9 THR HA H 1 4.242 0.020 . 1 . 62 . A 9 THR HA . 34069 1 74 . 1 1 9 9 THR HB H 1 4.190 0.020 . 1 . 64 . A 9 THR HB . 34069 1 75 . 1 1 9 9 THR HG21 H 1 1.202 0.006 . 1 . 65 . A 9 THR HG21 . 34069 1 76 . 1 1 9 9 THR HG22 H 1 1.202 0.006 . 1 . 65 . A 9 THR HG22 . 34069 1 77 . 1 1 9 9 THR HG23 H 1 1.202 0.006 . 1 . 65 . A 9 THR HG23 . 34069 1 78 . 1 1 9 9 THR CA C 13 63.688 0.200 . 1 . 61 . A 9 THR CA . 34069 1 79 . 1 1 9 9 THR CB C 13 69.230 0.200 . 1 . 63 . A 9 THR CB . 34069 1 80 . 1 1 9 9 THR N N 15 113.948 0.200 . 1 . 59 . A 9 THR N . 34069 1 81 . 1 1 10 10 GLN H H 1 8.289 0.002 . 1 . 67 . A 10 GLN H . 34069 1 82 . 1 1 10 10 GLN HA H 1 4.222 0.009 . 1 . 69 . A 10 GLN HA . 34069 1 83 . 1 1 10 10 GLN HB2 H 1 2.009 0.059 . 2 . 71 . A 10 GLN HB2 . 34069 1 84 . 1 1 10 10 GLN HB3 H 1 2.054 0.013 . 2 . 72 . A 10 GLN HB3 . 34069 1 85 . 1 1 10 10 GLN HG2 H 1 2.338 0.006 . 2 . 74 . A 10 GLN HG2 . 34069 1 86 . 1 1 10 10 GLN HG3 H 1 2.373 0.004 . 2 . 75 . A 10 GLN HG3 . 34069 1 87 . 1 1 10 10 GLN HE21 H 1 7.589 0.020 . 1 . 77 . A 10 GLN HE21 . 34069 1 88 . 1 1 10 10 GLN HE22 H 1 6.920 0.020 . 1 . 78 . A 10 GLN HE22 . 34069 1 89 . 1 1 10 10 GLN CA C 13 56.951 0.200 . 1 . 68 . A 10 GLN CA . 34069 1 90 . 1 1 10 10 GLN CB C 13 28.994 0.200 . 1 . 70 . A 10 GLN CB . 34069 1 91 . 1 1 10 10 GLN CG C 13 33.910 0.200 . 1 . 73 . A 10 GLN CG . 34069 1 92 . 1 1 10 10 GLN N N 15 122.840 0.062 . 1 . 66 . A 10 GLN N . 34069 1 93 . 1 1 10 10 GLN NE2 N 15 112.784 0.065 . 1 . 76 . A 10 GLN NE2 . 34069 1 94 . 1 1 11 11 ARG H H 1 8.334 0.002 . 1 . 80 . A 11 ARG H . 34069 1 95 . 1 1 11 11 ARG HA H 1 4.233 0.004 . 1 . 82 . A 11 ARG HA . 34069 1 96 . 1 1 11 11 ARG HB2 H 1 1.790 0.009 . 1 . 84 . A 11 ARG HB2 . 34069 1 97 . 1 1 11 11 ARG HB3 H 1 1.790 0.009 . 1 . 282 . A 11 ARG HB3 . 34069 1 98 . 1 1 11 11 ARG HG2 H 1 1.565 0.004 . 2 . 86 . A 11 ARG HG2 . 34069 1 99 . 1 1 11 11 ARG HG3 H 1 1.641 0.006 . 2 . 87 . A 11 ARG HG3 . 34069 1 100 . 1 1 11 11 ARG HD2 H 1 3.145 0.005 . 1 . 89 . A 11 ARG HD2 . 34069 1 101 . 1 1 11 11 ARG HD3 H 1 3.145 0.005 . 1 . 283 . A 11 ARG HD3 . 34069 1 102 . 1 1 11 11 ARG HE H 1 7.243 0.020 . 1 . 91 . A 11 ARG HE . 34069 1 103 . 1 1 11 11 ARG CA C 13 57.384 0.200 . 1 . 81 . A 11 ARG CA . 34069 1 104 . 1 1 11 11 ARG CB C 13 30.588 0.200 . 1 . 83 . A 11 ARG CB . 34069 1 105 . 1 1 11 11 ARG CG C 13 27.439 0.200 . 1 . 85 . A 11 ARG CG . 34069 1 106 . 1 1 11 11 ARG CD C 13 43.410 0.200 . 1 . 88 . A 11 ARG CD . 34069 1 107 . 1 1 11 11 ARG N N 15 122.101 0.011 . 1 . 79 . A 11 ARG N . 34069 1 108 . 1 1 11 11 ARG NE N 15 84.360 0.023 . 1 . 90 . A 11 ARG NE . 34069 1 109 . 1 1 12 12 LEU H H 1 8.212 0.020 . 1 . 93 . A 12 LEU H . 34069 1 110 . 1 1 12 12 LEU HA H 1 4.293 0.003 . 1 . 95 . A 12 LEU HA . 34069 1 111 . 1 1 12 12 LEU HB2 H 1 1.586 0.005 . 2 . 97 . A 12 LEU HB2 . 34069 1 112 . 1 1 12 12 LEU HB3 H 1 1.654 0.002 . 2 . 98 . A 12 LEU HB3 . 34069 1 113 . 1 1 12 12 LEU HD11 H 1 0.856 0.001 . 2 . 99 . A 12 LEU HD11 . 34069 1 114 . 1 1 12 12 LEU HD12 H 1 0.856 0.001 . 2 . 99 . A 12 LEU HD12 . 34069 1 115 . 1 1 12 12 LEU HD13 H 1 0.856 0.001 . 2 . 99 . A 12 LEU HD13 . 34069 1 116 . 1 1 12 12 LEU HD21 H 1 0.912 0.001 . 2 . 100 . A 12 LEU HD21 . 34069 1 117 . 1 1 12 12 LEU HD22 H 1 0.912 0.001 . 2 . 100 . A 12 LEU HD22 . 34069 1 118 . 1 1 12 12 LEU HD23 H 1 0.912 0.001 . 2 . 100 . A 12 LEU HD23 . 34069 1 119 . 1 1 12 12 LEU CA C 13 55.701 0.200 . 1 . 94 . A 12 LEU CA . 34069 1 120 . 1 1 12 12 LEU CB C 13 42.124 0.200 . 1 . 96 . A 12 LEU CB . 34069 1 121 . 1 1 12 12 LEU N N 15 122.970 0.200 . 1 . 92 . A 12 LEU N . 34069 1 122 . 1 1 13 13 ALA H H 1 8.258 0.002 . 1 . 102 . A 13 ALA H . 34069 1 123 . 1 1 13 13 ALA HA H 1 4.179 0.002 . 1 . 104 . A 13 ALA HA . 34069 1 124 . 1 1 13 13 ALA HB1 H 1 1.319 0.003 . 1 . 105 . A 13 ALA HB1 . 34069 1 125 . 1 1 13 13 ALA HB2 H 1 1.319 0.003 . 1 . 105 . A 13 ALA HB2 . 34069 1 126 . 1 1 13 13 ALA HB3 H 1 1.319 0.003 . 1 . 105 . A 13 ALA HB3 . 34069 1 127 . 1 1 13 13 ALA CA C 13 53.341 0.200 . 1 . 103 . A 13 ALA CA . 34069 1 128 . 1 1 13 13 ALA CB C 13 18.822 0.200 . 1 . 106 . A 13 ALA CB . 34069 1 129 . 1 1 13 13 ALA N N 15 124.021 0.043 . 1 . 101 . A 13 ALA N . 34069 1 130 . 1 1 14 14 ASN H H 1 8.277 0.009 . 1 . 108 . A 14 ASN H . 34069 1 131 . 1 1 14 14 ASN HA H 1 4.553 0.017 . 1 . 110 . A 14 ASN HA . 34069 1 132 . 1 1 14 14 ASN HB2 H 1 2.706 0.007 . 1 . 284 . A 14 ASN HB2 . 34069 1 133 . 1 1 14 14 ASN HB3 H 1 2.706 0.007 . 1 . 112 . A 14 ASN HB3 . 34069 1 134 . 1 1 14 14 ASN HD21 H 1 7.627 0.020 . 1 . 114 . A 14 ASN HD21 . 34069 1 135 . 1 1 14 14 ASN HD22 H 1 6.942 0.010 . 1 . 115 . A 14 ASN HD22 . 34069 1 136 . 1 1 14 14 ASN CA C 13 53.846 0.200 . 1 . 109 . A 14 ASN CA . 34069 1 137 . 1 1 14 14 ASN CB C 13 38.488 0.200 . 1 . 111 . A 14 ASN CB . 34069 1 138 . 1 1 14 14 ASN N N 15 117.050 0.037 . 1 . 107 . A 14 ASN N . 34069 1 139 . 1 1 14 14 ASN ND2 N 15 112.829 0.058 . 1 . 113 . A 14 ASN ND2 . 34069 1 140 . 1 1 15 15 PHE H H 1 8.075 0.002 . 1 . 117 . A 15 PHE H . 34069 1 141 . 1 1 15 15 PHE HA H 1 4.537 0.020 . 1 . 118 . A 15 PHE HA . 34069 1 142 . 1 1 15 15 PHE HB2 H 1 3.056 0.004 . 2 . 119 . A 15 PHE HB2 . 34069 1 143 . 1 1 15 15 PHE HB3 H 1 3.140 0.003 . 2 . 120 . A 15 PHE HB3 . 34069 1 144 . 1 1 15 15 PHE HD1 H 1 7.228 0.006 . 3 . 121 . A 15 PHE HD1 . 34069 1 145 . 1 1 15 15 PHE HD2 H 1 7.228 0.006 . 3 . 121 . A 15 PHE HD2 . 34069 1 146 . 1 1 15 15 PHE HE1 H 1 7.320 0.004 . 3 . 122 . A 15 PHE HE1 . 34069 1 147 . 1 1 15 15 PHE HE2 H 1 7.320 0.004 . 3 . 122 . A 15 PHE HE2 . 34069 1 148 . 1 1 15 15 PHE N N 15 120.304 0.040 . 1 . 116 . A 15 PHE N . 34069 1 149 . 1 1 16 16 LEU H H 1 8.099 0.001 . 1 . 124 . A 16 LEU H . 34069 1 150 . 1 1 16 16 LEU HA H 1 4.254 0.017 . 1 . 126 . A 16 LEU HA . 34069 1 151 . 1 1 16 16 LEU HB2 H 1 1.473 0.003 . 2 . 128 . A 16 LEU HB2 . 34069 1 152 . 1 1 16 16 LEU HB3 H 1 1.587 0.004 . 2 . 129 . A 16 LEU HB3 . 34069 1 153 . 1 1 16 16 LEU HD11 H 1 0.823 0.001 . 2 . 130 . A 16 LEU HD11 . 34069 1 154 . 1 1 16 16 LEU HD12 H 1 0.823 0.001 . 2 . 130 . A 16 LEU HD12 . 34069 1 155 . 1 1 16 16 LEU HD13 H 1 0.823 0.001 . 2 . 130 . A 16 LEU HD13 . 34069 1 156 . 1 1 16 16 LEU HD21 H 1 0.874 0.020 . 2 . 131 . A 16 LEU HD21 . 34069 1 157 . 1 1 16 16 LEU HD22 H 1 0.874 0.020 . 2 . 131 . A 16 LEU HD22 . 34069 1 158 . 1 1 16 16 LEU HD23 H 1 0.874 0.020 . 2 . 131 . A 16 LEU HD23 . 34069 1 159 . 1 1 16 16 LEU CA C 13 55.479 0.200 . 1 . 125 . A 16 LEU CA . 34069 1 160 . 1 1 16 16 LEU CB C 13 42.230 0.200 . 1 . 127 . A 16 LEU CB . 34069 1 161 . 1 1 16 16 LEU N N 15 122.958 0.038 . 1 . 123 . A 16 LEU N . 34069 1 162 . 1 1 17 17 VAL H H 1 8.025 0.020 . 1 . 133 . A 17 VAL H . 34069 1 163 . 1 1 17 17 VAL HA H 1 3.954 0.004 . 1 . 135 . A 17 VAL HA . 34069 1 164 . 1 1 17 17 VAL HB H 1 1.981 0.006 . 1 . 137 . A 17 VAL HB . 34069 1 165 . 1 1 17 17 VAL HG11 H 1 0.837 0.003 . 2 . 138 . A 17 VAL HG11 . 34069 1 166 . 1 1 17 17 VAL HG12 H 1 0.837 0.003 . 2 . 138 . A 17 VAL HG12 . 34069 1 167 . 1 1 17 17 VAL HG13 H 1 0.837 0.003 . 2 . 138 . A 17 VAL HG13 . 34069 1 168 . 1 1 17 17 VAL HG21 H 1 0.906 0.003 . 2 . 139 . A 17 VAL HG21 . 34069 1 169 . 1 1 17 17 VAL HG22 H 1 0.906 0.003 . 2 . 139 . A 17 VAL HG22 . 34069 1 170 . 1 1 17 17 VAL HG23 H 1 0.906 0.003 . 2 . 139 . A 17 VAL HG23 . 34069 1 171 . 1 1 17 17 VAL CA C 13 62.745 0.200 . 1 . 134 . A 17 VAL CA . 34069 1 172 . 1 1 17 17 VAL CB C 13 32.477 0.200 . 1 . 136 . A 17 VAL CB . 34069 1 173 . 1 1 17 17 VAL N N 15 121.206 0.054 . 1 . 132 . A 17 VAL N . 34069 1 174 . 1 1 18 18 HIS H H 1 8.626 0.020 . 1 . 141 . A 18 HIS H . 34069 1 175 . 1 1 18 18 HIS HA H 1 4.707 0.004 . 1 . 143 . A 18 HIS HA . 34069 1 176 . 1 1 18 18 HIS HB2 H 1 3.149 0.020 . 2 . 145 . A 18 HIS HB2 . 34069 1 177 . 1 1 18 18 HIS HB3 H 1 3.229 0.008 . 2 . 146 . A 18 HIS HB3 . 34069 1 178 . 1 1 18 18 HIS HD2 H 1 7.248 0.029 . 1 . 147 . A 18 HIS HD2 . 34069 1 179 . 1 1 18 18 HIS HE1 H 1 8.523 0.020 . 1 . 148 . A 18 HIS HE1 . 34069 1 180 . 1 1 18 18 HIS CA C 13 55.467 0.200 . 1 . 142 . A 18 HIS CA . 34069 1 181 . 1 1 18 18 HIS CB C 13 29.141 0.200 . 1 . 144 . A 18 HIS CB . 34069 1 182 . 1 1 18 18 HIS N N 15 122.454 0.015 . 1 . 140 . A 18 HIS N . 34069 1 183 . 1 1 19 19 SER H H 1 8.464 0.002 . 1 . 150 . A 19 SER H . 34069 1 184 . 1 1 19 19 SER HA H 1 4.436 0.020 . 1 . 151 . A 19 SER HA . 34069 1 185 . 1 1 19 19 SER HB2 H 1 3.782 0.007 . 2 . 152 . A 19 SER HB2 . 34069 1 186 . 1 1 19 19 SER HB3 H 1 3.864 0.005 . 2 . 153 . A 19 SER HB3 . 34069 1 187 . 1 1 19 19 SER N N 15 117.835 0.013 . 1 . 149 . A 19 SER N . 34069 1 188 . 1 1 20 20 SER H H 1 8.552 0.002 . 1 . 155 . A 20 SER H . 34069 1 189 . 1 1 20 20 SER HA H 1 4.440 0.005 . 1 . 156 . A 20 SER HA . 34069 1 190 . 1 1 20 20 SER HB2 H 1 3.828 0.020 . 2 . 157 . A 20 SER HB2 . 34069 1 191 . 1 1 20 20 SER HB3 H 1 3.868 0.001 . 2 . 158 . A 20 SER HB3 . 34069 1 192 . 1 1 20 20 SER N N 15 117.977 0.039 . 1 . 154 . A 20 SER N . 34069 1 193 . 1 1 21 21 ASN H H 1 8.488 0.014 . 1 . 160 . A 21 ASN H . 34069 1 194 . 1 1 21 21 ASN HA H 1 4.633 0.020 . 1 . 161 . A 21 ASN HA . 34069 1 195 . 1 1 21 21 ASN HB2 H 1 2.681 0.020 . 2 . 162 . A 21 ASN HB2 . 34069 1 196 . 1 1 21 21 ASN HB3 H 1 2.711 0.020 . 2 . 163 . A 21 ASN HB3 . 34069 1 197 . 1 1 21 21 ASN HD21 H 1 7.628 0.020 . 1 . 165 . A 21 ASN HD21 . 34069 1 198 . 1 1 21 21 ASN HD22 H 1 6.973 0.020 . 1 . 166 . A 21 ASN HD22 . 34069 1 199 . 1 1 21 21 ASN N N 15 120.295 0.060 . 1 . 159 . A 21 ASN N . 34069 1 200 . 1 1 21 21 ASN ND2 N 15 113.101 0.089 . 1 . 164 . A 21 ASN ND2 . 34069 1 201 . 1 1 22 22 ASN H H 1 8.365 0.003 . 1 . 168 . A 22 ASN H . 34069 1 202 . 1 1 22 22 ASN HA H 1 4.634 0.009 . 1 . 169 . A 22 ASN HA . 34069 1 203 . 1 1 22 22 ASN HB2 H 1 2.617 0.008 . 2 . 170 . A 22 ASN HB2 . 34069 1 204 . 1 1 22 22 ASN HB3 H 1 2.715 0.003 . 2 . 171 . A 22 ASN HB3 . 34069 1 205 . 1 1 22 22 ASN HD21 H 1 7.579 0.001 . 1 . 173 . A 22 ASN HD21 . 34069 1 206 . 1 1 22 22 ASN HD22 H 1 6.914 0.020 . 1 . 174 . A 22 ASN HD22 . 34069 1 207 . 1 1 22 22 ASN N N 15 118.947 0.054 . 1 . 167 . A 22 ASN N . 34069 1 208 . 1 1 22 22 ASN ND2 N 15 112.785 0.065 . 1 . 172 . A 22 ASN ND2 . 34069 1 209 . 1 1 23 23 PHE H H 1 8.304 0.001 . 1 . 176 . A 23 PHE H . 34069 1 210 . 1 1 23 23 PHE HA H 1 4.527 0.001 . 1 . 177 . A 23 PHE HA . 34069 1 211 . 1 1 23 23 PHE HB2 H 1 3.014 0.002 . 2 . 178 . A 23 PHE HB2 . 34069 1 212 . 1 1 23 23 PHE HB3 H 1 3.163 0.005 . 2 . 179 . A 23 PHE HB3 . 34069 1 213 . 1 1 23 23 PHE HD1 H 1 7.220 0.010 . 3 . 180 . A 23 PHE HD1 . 34069 1 214 . 1 1 23 23 PHE HD2 H 1 7.220 0.010 . 3 . 180 . A 23 PHE HD2 . 34069 1 215 . 1 1 23 23 PHE HE1 H 1 7.324 0.001 . 3 . 181 . A 23 PHE HE1 . 34069 1 216 . 1 1 23 23 PHE HE2 H 1 7.324 0.001 . 3 . 181 . A 23 PHE HE2 . 34069 1 217 . 1 1 23 23 PHE N N 15 120.680 0.048 . 1 . 175 . A 23 PHE N . 34069 1 218 . 1 1 24 24 GLY H H 1 8.371 0.001 . 1 . 183 . A 24 GLY H . 34069 1 219 . 1 1 24 24 GLY HA2 H 1 3.798 0.020 . 2 . 184 . A 24 GLY HA2 . 34069 1 220 . 1 1 24 24 GLY HA3 H 1 3.868 0.001 . 2 . 185 . A 24 GLY HA3 . 34069 1 221 . 1 1 24 24 GLY N N 15 110.477 0.015 . 1 . 182 . A 24 GLY N . 34069 1 222 . 1 1 25 25 ALA H H 1 8.049 0.020 . 1 . 187 . A 25 ALA H . 34069 1 223 . 1 1 25 25 ALA HA H 1 4.268 0.001 . 1 . 189 . A 25 ALA HA . 34069 1 224 . 1 1 25 25 ALA HB1 H 1 1.332 0.011 . 1 . 190 . A 25 ALA HB1 . 34069 1 225 . 1 1 25 25 ALA HB2 H 1 1.332 0.011 . 1 . 190 . A 25 ALA HB2 . 34069 1 226 . 1 1 25 25 ALA HB3 H 1 1.332 0.011 . 1 . 190 . A 25 ALA HB3 . 34069 1 227 . 1 1 25 25 ALA CA C 13 52.494 0.200 . 1 . 188 . A 25 ALA CA . 34069 1 228 . 1 1 25 25 ALA CB C 13 19.288 0.200 . 1 . 191 . A 25 ALA CB . 34069 1 229 . 1 1 25 25 ALA N N 15 123.740 0.012 . 1 . 186 . A 25 ALA N . 34069 1 230 . 1 1 26 26 ILE H H 1 8.271 0.020 . 1 . 193 . A 26 ILE H . 34069 1 231 . 1 1 26 26 ILE HA H 1 4.524 0.020 . 1 . 195 . A 26 ILE HA . 34069 1 232 . 1 1 26 26 ILE HB H 1 1.813 0.006 . 1 . 197 . A 26 ILE HB . 34069 1 233 . 1 1 26 26 ILE HG12 H 1 1.161 0.020 . 2 . 201 . A 26 ILE HG12 . 34069 1 234 . 1 1 26 26 ILE HG13 H 1 1.470 0.020 . 2 . 202 . A 26 ILE HG13 . 34069 1 235 . 1 1 26 26 ILE HG21 H 1 0.854 0.015 . 1 . 198 . A 26 ILE HG21 . 34069 1 236 . 1 1 26 26 ILE HG22 H 1 0.854 0.015 . 1 . 198 . A 26 ILE HG22 . 34069 1 237 . 1 1 26 26 ILE HG23 H 1 0.854 0.015 . 1 . 198 . A 26 ILE HG23 . 34069 1 238 . 1 1 26 26 ILE HD11 H 1 0.823 0.001 . 1 . 203 . A 26 ILE HD11 . 34069 1 239 . 1 1 26 26 ILE HD12 H 1 0.823 0.001 . 1 . 203 . A 26 ILE HD12 . 34069 1 240 . 1 1 26 26 ILE HD13 H 1 0.823 0.001 . 1 . 203 . A 26 ILE HD13 . 34069 1 241 . 1 1 26 26 ILE CA C 13 61.051 0.200 . 1 . 194 . A 26 ILE CA . 34069 1 242 . 1 1 26 26 ILE CB C 13 38.325 0.200 . 1 . 196 . A 26 ILE CB . 34069 1 243 . 1 1 26 26 ILE CG1 C 13 27.309 0.200 . 1 . 200 . A 26 ILE CG1 . 34069 1 244 . 1 1 26 26 ILE CG2 C 13 17.426 0.200 . 1 . 199 . A 26 ILE CG2 . 34069 1 245 . 1 1 26 26 ILE CD1 C 13 12.691 0.200 . 1 . 204 . A 26 ILE CD1 . 34069 1 246 . 1 1 26 26 ILE N N 15 120.913 0.004 . 1 . 192 . A 26 ILE N . 34069 1 247 . 1 1 27 27 LEU H H 1 8.491 0.020 . 1 . 206 . A 27 LEU H . 34069 1 248 . 1 1 27 27 LEU HA H 1 4.093 0.008 . 1 . 208 . A 27 LEU HA . 34069 1 249 . 1 1 27 27 LEU HB2 H 1 1.605 0.020 . 2 . 210 . A 27 LEU HB2 . 34069 1 250 . 1 1 27 27 LEU HB3 H 1 1.561 0.007 . 2 . 211 . A 27 LEU HB3 . 34069 1 251 . 1 1 27 27 LEU HG H 1 1.624 0.020 . 1 . 212 . A 27 LEU HG . 34069 1 252 . 1 1 27 27 LEU HD11 H 1 0.824 0.020 . 2 . 213 . A 27 LEU HD11 . 34069 1 253 . 1 1 27 27 LEU HD12 H 1 0.824 0.020 . 2 . 213 . A 27 LEU HD12 . 34069 1 254 . 1 1 27 27 LEU HD13 H 1 0.824 0.020 . 2 . 213 . A 27 LEU HD13 . 34069 1 255 . 1 1 27 27 LEU HD21 H 1 0.885 0.020 . 2 . 214 . A 27 LEU HD21 . 34069 1 256 . 1 1 27 27 LEU HD22 H 1 0.885 0.020 . 2 . 214 . A 27 LEU HD22 . 34069 1 257 . 1 1 27 27 LEU HD23 H 1 0.885 0.020 . 2 . 214 . A 27 LEU HD23 . 34069 1 258 . 1 1 27 27 LEU CA C 13 55.084 0.200 . 1 . 207 . A 27 LEU CA . 34069 1 259 . 1 1 27 27 LEU CB C 13 42.172 0.200 . 1 . 209 . A 27 LEU CB . 34069 1 260 . 1 1 27 27 LEU N N 15 127.308 0.006 . 1 . 205 . A 27 LEU N . 34069 1 261 . 1 1 28 28 SER H H 1 8.439 0.001 . 1 . 216 . A 28 SER H . 34069 1 262 . 1 1 28 28 SER HA H 1 4.407 0.020 . 1 . 217 . A 28 SER HA . 34069 1 263 . 1 1 28 28 SER HB2 H 1 3.822 0.004 . 2 . 218 . A 28 SER HB2 . 34069 1 264 . 1 1 28 28 SER HB3 H 1 3.881 0.003 . 2 . 219 . A 28 SER HB3 . 34069 1 265 . 1 1 28 28 SER N N 15 117.197 0.025 . 1 . 215 . A 28 SER N . 34069 1 266 . 1 1 29 29 SER H H 1 8.495 0.020 . 1 . 221 . A 29 SER H . 34069 1 267 . 1 1 29 29 SER HA H 1 4.497 0.003 . 1 . 222 . A 29 SER HA . 34069 1 268 . 1 1 29 29 SER HB2 H 1 3.843 0.005 . 2 . 223 . A 29 SER HB2 . 34069 1 269 . 1 1 29 29 SER HB3 H 1 3.917 0.003 . 2 . 224 . A 29 SER HB3 . 34069 1 270 . 1 1 29 29 SER N N 15 118.045 0.200 . 1 . 220 . A 29 SER N . 34069 1 271 . 1 1 30 30 THR H H 1 8.227 0.020 . 1 . 226 . A 30 THR H . 34069 1 272 . 1 1 30 30 THR HA H 1 4.324 0.020 . 1 . 228 . A 30 THR HA . 34069 1 273 . 1 1 30 30 THR HB H 1 4.226 0.001 . 1 . 230 . A 30 THR HB . 34069 1 274 . 1 1 30 30 THR HG21 H 1 1.167 0.020 . 1 . 231 . A 30 THR HG21 . 34069 1 275 . 1 1 30 30 THR HG22 H 1 1.167 0.020 . 1 . 231 . A 30 THR HG22 . 34069 1 276 . 1 1 30 30 THR HG23 H 1 1.167 0.020 . 1 . 231 . A 30 THR HG23 . 34069 1 277 . 1 1 30 30 THR CA C 13 61.989 0.200 . 1 . 227 . A 30 THR CA . 34069 1 278 . 1 1 30 30 THR CB C 13 69.508 0.200 . 1 . 229 . A 30 THR CB . 34069 1 279 . 1 1 30 30 THR N N 15 115.309 0.015 . 1 . 225 . A 30 THR N . 34069 1 280 . 1 1 31 31 ASN H H 1 8.473 0.020 . 1 . 233 . A 31 ASN H . 34069 1 281 . 1 1 31 31 ASN HA H 1 4.738 0.002 . 1 . 234 . A 31 ASN HA . 34069 1 282 . 1 1 31 31 ASN HB2 H 1 2.716 0.006 . 2 . 235 . A 31 ASN HB2 . 34069 1 283 . 1 1 31 31 ASN HB3 H 1 2.806 0.011 . 2 . 236 . A 31 ASN HB3 . 34069 1 284 . 1 1 31 31 ASN HD21 H 1 7.649 0.020 . 1 . 237 . A 31 ASN HD21 . 34069 1 285 . 1 1 31 31 ASN HD22 H 1 6.965 0.002 . 1 . 238 . A 31 ASN HD22 . 34069 1 286 . 1 1 31 31 ASN N N 15 121.590 0.049 . 1 . 232 . A 31 ASN N . 34069 1 287 . 1 1 32 32 VAL H H 1 8.246 0.006 . 1 . 240 . A 32 VAL H . 34069 1 288 . 1 1 32 32 VAL HA H 1 4.082 0.020 . 1 . 242 . A 32 VAL HA . 34069 1 289 . 1 1 32 32 VAL HB H 1 2.097 0.007 . 1 . 244 . A 32 VAL HB . 34069 1 290 . 1 1 32 32 VAL HG11 H 1 0.909 0.015 . 1 . 245 . A 32 VAL HG11 . 34069 1 291 . 1 1 32 32 VAL HG12 H 1 0.909 0.015 . 1 . 245 . A 32 VAL HG12 . 34069 1 292 . 1 1 32 32 VAL HG13 H 1 0.909 0.015 . 1 . 245 . A 32 VAL HG13 . 34069 1 293 . 1 1 32 32 VAL HG21 H 1 0.909 0.015 . 1 . 246 . A 32 VAL HG21 . 34069 1 294 . 1 1 32 32 VAL HG22 H 1 0.909 0.015 . 1 . 246 . A 32 VAL HG22 . 34069 1 295 . 1 1 32 32 VAL HG23 H 1 0.909 0.015 . 1 . 246 . A 32 VAL HG23 . 34069 1 296 . 1 1 32 32 VAL CA C 13 62.722 0.200 . 1 . 241 . A 32 VAL CA . 34069 1 297 . 1 1 32 32 VAL CB C 13 32.484 0.200 . 1 . 243 . A 32 VAL CB . 34069 1 298 . 1 1 32 32 VAL N N 15 120.808 0.035 . 1 . 239 . A 32 VAL N . 34069 1 299 . 1 1 33 33 GLY H H 1 8.591 0.005 . 1 . 248 . A 33 GLY H . 34069 1 300 . 1 1 33 33 GLY HA2 H 1 3.966 0.020 . 1 . 285 . A 33 GLY HA2 . 34069 1 301 . 1 1 33 33 GLY HA3 H 1 3.966 0.020 . 1 . 249 . A 33 GLY HA3 . 34069 1 302 . 1 1 33 33 GLY N N 15 112.627 0.029 . 1 . 247 . A 33 GLY N . 34069 1 303 . 1 1 34 34 SER H H 1 8.288 0.002 . 1 . 251 . A 34 SER H . 34069 1 304 . 1 1 34 34 SER HA H 1 4.410 0.020 . 1 . 252 . A 34 SER HA . 34069 1 305 . 1 1 34 34 SER HB2 H 1 3.822 0.005 . 2 . 253 . A 34 SER HB2 . 34069 1 306 . 1 1 34 34 SER HB3 H 1 3.862 0.006 . 2 . 254 . A 34 SER HB3 . 34069 1 307 . 1 1 34 34 SER N N 15 115.706 0.041 . 1 . 250 . A 34 SER N . 34069 1 308 . 1 1 35 35 ASN H H 1 8.597 0.020 . 1 . 256 . A 35 ASN H . 34069 1 309 . 1 1 35 35 ASN HA H 1 4.736 0.020 . 1 . 257 . A 35 ASN HA . 34069 1 310 . 1 1 35 35 ASN HB2 H 1 2.728 0.001 . 2 . 258 . A 35 ASN HB2 . 34069 1 311 . 1 1 35 35 ASN HB3 H 1 2.758 0.020 . 2 . 259 . A 35 ASN HB3 . 34069 1 312 . 1 1 35 35 ASN HD21 H 1 7.646 0.020 . 1 . 260 . A 35 ASN HD21 . 34069 1 313 . 1 1 35 35 ASN HD22 H 1 7.646 0.020 . 1 . 286 . A 35 ASN HD22 . 34069 1 314 . 1 1 35 35 ASN N N 15 120.865 0.075 . 1 . 255 . A 35 ASN N . 34069 1 315 . 1 1 36 36 THR H H 1 8.134 0.020 . 1 . 262 . A 36 THR H . 34069 1 316 . 1 1 36 36 THR HA H 1 4.202 0.029 . 1 . 264 . A 36 THR HA . 34069 1 317 . 1 1 36 36 THR HB H 1 4.080 0.020 . 1 . 266 . A 36 THR HB . 34069 1 318 . 1 1 36 36 THR HG21 H 1 1.046 0.014 . 1 . 267 . A 36 THR HG21 . 34069 1 319 . 1 1 36 36 THR HG22 H 1 1.046 0.014 . 1 . 267 . A 36 THR HG22 . 34069 1 320 . 1 1 36 36 THR HG23 H 1 1.046 0.014 . 1 . 267 . A 36 THR HG23 . 34069 1 321 . 1 1 36 36 THR CA C 13 62.273 0.200 . 1 . 263 . A 36 THR CA . 34069 1 322 . 1 1 36 36 THR CB C 13 69.537 0.200 . 1 . 265 . A 36 THR CB . 34069 1 323 . 1 1 36 36 THR N N 15 114.523 0.011 . 1 . 261 . A 36 THR N . 34069 1 324 . 1 1 37 37 TYC H H 1 8.210 0.002 . 1 . 269 . A 37 TYC H . 34069 1 325 . 1 1 37 37 TYC N N 15 122.839 0.065 . 1 . 268 . A 37 TYC N . 34069 1 326 . 1 1 37 37 TYC CA C 13 57.666 0.200 . 1 . 270 . A 37 TYC CA . 34069 1 327 . 1 1 37 37 TYC CB C 13 38.686 0.200 . 1 . 272 . A 37 TYC CB . 34069 1 328 . 1 1 37 37 TYC HA H 1 4.511 0.020 . 1 . 271 . A 37 TYC HA . 34069 1 329 . 1 1 37 37 TYC HB1 H 1 3.073 0.020 . 2 . 274 . A 37 TYC HB1 . 34069 1 330 . 1 1 37 37 TYC HB2 H 1 2.907 0.020 . 2 . 273 . A 37 TYC HB2 . 34069 1 331 . 1 1 37 37 TYC HD1 H 1 7.130 0.020 . 3 . 275 . A 37 TYC HD1 . 34069 1 332 . 1 1 37 37 TYC HD2 H 1 7.130 0.020 . 3 . 275 . A 37 TYC HD2 . 34069 1 333 . 1 1 37 37 TYC HE1 H 1 6.787 0.020 . 3 . 276 . A 37 TYC HE1 . 34069 1 334 . 1 1 37 37 TYC HE2 H 1 6.787 0.020 . 3 . 276 . A 37 TYC HE2 . 34069 1 335 . 1 1 37 37 TYC HT21 H 1 7.159 0.020 . 1 . 287 . A 37 TYC HT21 . 34069 1 336 . 1 1 37 37 TYC HT22 H 1 7.519 0.020 . 1 . 288 . A 37 TYC HT22 . 34069 1 stop_ save_