################################### # 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 51623 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 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 . _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' . . . 51623 1 2 '2D 1H-15N HSQC TOCSY' . . . 51623 1 3 '2D 1H-13C HSQC' . . . 51623 1 4 '2D 1H-13C HSQC TOCSY' . . . 51623 1 5 '2D 1H-13C HMBC' . . . 51623 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51623 1 2 $software_2 . . 51623 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 DPN H H 1 8.224 0.00 . 1 . . . . . 1 PHE HN . 51623 1 2 . 1 . 1 1 1 DPN HA H 1 4.349 0.00 . 1 . . . . . 1 PHE HA . 51623 1 3 . 1 . 1 1 1 DPN HB2 H 1 2.958 0.00 . 2 . . . . . 1 PHE HB2 . 51623 1 4 . 1 . 1 1 1 DPN HB3 H 1 3.068 0.00 . 2 . . . . . 1 PHE HB3 . 51623 1 5 . 1 . 1 1 1 DPN HD1 H 1 7.223 0.00 . 3 . . . . . 1 PHE HD . 51623 1 6 . 1 . 1 1 1 DPN HD2 H 1 7.223 0.00 . 3 . . . . . 1 PHE HD . 51623 1 7 . 1 . 1 1 1 DPN HE1 H 1 7.341 0.00 . 3 . . . . . 1 PHE HE . 51623 1 8 . 1 . 1 1 1 DPN HE2 H 1 7.341 0.00 . 3 . . . . . 1 PHE HE . 51623 1 9 . 1 . 1 1 1 DPN HZ H 1 7.316 0.01 . 1 . . . . . 1 PHE HZ . 51623 1 10 . 1 . 1 1 1 DPN C C 13 166.900 0.00 . 1 . . . . . 1 PHE C . 51623 1 11 . 1 . 1 1 1 DPN CA C 13 52.396 0.01 . 1 . . . . . 1 PHE CA . 51623 1 12 . 1 . 1 1 1 DPN CB C 13 37.241 0.01 . 1 . . . . . 1 PHE CB . 51623 1 13 . 1 . 1 1 1 DPN CG C 13 134.941 0.01 . 1 . . . . . 1 PHE CG . 51623 1 14 . 1 . 1 1 1 DPN CD1 C 13 129.986 0.01 . 3 . . . . . 1 PHE CD . 51623 1 15 . 1 . 1 1 1 DPN CD2 C 13 129.986 0.01 . 3 . . . . . 1 PHE CD . 51623 1 16 . 1 . 1 1 1 DPN CE1 C 13 129.046 0.00 . 3 . . . . . 1 PHE CE . 51623 1 17 . 1 . 1 1 1 DPN CE2 C 13 129.046 0.00 . 3 . . . . . 1 PHE CE . 51623 1 18 . 1 . 1 1 1 DPN CZ C 13 127.921 0.00 . 1 . . . . . 1 PHE CZ . 51623 1 19 . 1 . 1 2 2 PRO HA H 1 4.243 0.00 . 1 . . . . . 2 PRO HA . 51623 1 20 . 1 . 1 2 2 PRO HB2 H 1 1.683 0.00 . 2 . . . . . 2 PRO HB2 . 51623 1 21 . 1 . 1 2 2 PRO HB3 H 1 1.767 0.00 . 2 . . . . . 2 PRO HB3 . 51623 1 22 . 1 . 1 2 2 PRO HG2 H 1 1.416 0.00 . 2 . . . . . 2 PRO HG2 . 51623 1 23 . 1 . 1 2 2 PRO HG3 H 1 1.686 0.00 . 2 . . . . . 2 PRO HG3 . 51623 1 24 . 1 . 1 2 2 PRO HD2 H 1 2.696 0.00 . 2 . . . . . 2 PRO HD2 . 51623 1 25 . 1 . 1 2 2 PRO HD3 H 1 3.467 0.00 . 2 . . . . . 2 PRO HD3 . 51623 1 26 . 1 . 1 2 2 PRO C C 13 171.376 0.00 . 1 . . . . . 2 PRO C . 51623 1 27 . 1 . 1 2 2 PRO CA C 13 59.788 0.01 . 1 . . . . . 2 PRO CA . 51623 1 28 . 1 . 1 2 2 PRO CB C 13 29.698 0.00 . 1 . . . . . 2 PRO CB . 51623 1 29 . 1 . 1 2 2 PRO CG C 13 24.225 0.00 . 1 . . . . . 2 PRO CG . 51623 1 30 . 1 . 1 2 2 PRO CD C 13 47.211 0.00 . 1 . . . . . 2 PRO CD . 51623 1 31 . 1 . 1 3 3 ARG H H 1 8.143 0.00 . 1 . . . . . 3 ARG HN . 51623 1 32 . 1 . 1 3 3 ARG HA H 1 4.409 0.00 . 1 . . . . . 3 ARG HA . 51623 1 33 . 1 . 1 3 3 ARG HB2 H 1 1.519 0.00 . 2 . . . . . 3 ARG HB2 . 51623 1 34 . 1 . 1 3 3 ARG HB3 H 1 1.704 0.01 . 2 . . . . . 3 ARG HB3 . 51623 1 35 . 1 . 1 3 3 ARG HG2 H 1 1.547 0.00 . 2 . . . . . 3 ARG HG . 51623 1 36 . 1 . 1 3 3 ARG HG3 H 1 1.547 0.00 . 2 . . . . . 3 ARG HG . 51623 1 37 . 1 . 1 3 3 ARG HD2 H 1 3.087 0.00 . 2 . . . . . 3 ARG HD . 51623 1 38 . 1 . 1 3 3 ARG HD3 H 1 3.087 0.00 . 2 . . . . . 3 ARG HD . 51623 1 39 . 1 . 1 3 3 ARG HE H 1 7.589 0.01 . 1 . . . . . 3 ARG HE . 51623 1 40 . 1 . 1 3 3 ARG HH11 H 1 6.945 0.00 . 1 . . . . . 3 ARG HH1 . 51623 1 41 . 1 . 1 3 3 ARG HH12 H 1 6.945 0.00 . 1 . . . . . 3 ARG HH1 . 51623 1 42 . 1 . 1 3 3 ARG HH21 H 1 7.337 0.00 . 1 . . . . . 3 ARG HH2 . 51623 1 43 . 1 . 1 3 3 ARG HH22 H 1 7.337 0.00 . 1 . . . . . 3 ARG HH2 . 51623 1 44 . 1 . 1 3 3 ARG C C 13 170.234 0.00 . 1 . . . . . 3 ARG C . 51623 1 45 . 1 . 1 3 3 ARG CA C 13 50.702 0.01 . 1 . . . . . 3 ARG CA . 51623 1 46 . 1 . 1 3 3 ARG CB C 13 28.575 0.00 . 1 . . . . . 3 ARG CB . 51623 1 47 . 1 . 1 3 3 ARG CG C 13 25.104 0.01 . 1 . . . . . 3 ARG CG . 51623 1 48 . 1 . 1 3 3 ARG CD C 13 41.078 0.01 . 1 . . . . . 3 ARG CD . 51623 1 49 . 1 . 1 3 3 ARG CZ C 13 157.197 0.00 . 1 . . . . . 3 ARG CZ . 51623 1 50 . 1 . 1 3 3 ARG N N 15 117.799 0.01 . 1 . . . . . 3 ARG N . 51623 1 51 . 1 . 1 3 3 ARG NE N 15 84.80 0.01 . 1 . . . . . 3 ARG NE . 51623 1 52 . 1 . 1 4 4 PRO HA H 1 4.294 0.00 . 1 . . . . . 4 PRO HA . 51623 1 53 . 1 . 1 4 4 PRO HB2 H 1 1.836 0.01 . 2 . . . . . 4 PRO HB2 . 51623 1 54 . 1 . 1 4 4 PRO HB3 H 1 2.053 0.00 . 2 . . . . . 4 PRO HB3 . 51623 1 55 . 1 . 1 4 4 PRO HG2 H 1 1.811 0.01 . 2 . . . . . 4 PRO HG2 . 51623 1 56 . 1 . 1 4 4 PRO HG3 H 1 1.942 0.01 . 2 . . . . . 4 PRO HG3 . 51623 1 57 . 1 . 1 4 4 PRO HD2 H 1 3.525 0.01 . 2 . . . . . 4 PRO HD2 . 51623 1 58 . 1 . 1 4 4 PRO HD3 H 1 3.614 0.00 . 2 . . . . . 4 PRO HD3 . 51623 1 59 . 1 . 1 4 4 PRO C C 13 172.581 0.00 . 1 . . . . . 4 PRO C . 51623 1 60 . 1 . 1 4 4 PRO CA C 13 60.162 0.00 . 1 . . . . . 4 PRO CA . 51623 1 61 . 1 . 1 4 4 PRO CB C 13 29.589 0.01 . 1 . . . . . 4 PRO CB . 51623 1 62 . 1 . 1 4 4 PRO CG C 13 25.012 0.01 . 1 . . . . . 4 PRO CG . 51623 1 63 . 1 . 1 4 4 PRO CD C 13 47.242 0.01 . 1 . . . . . 4 PRO CD . 51623 1 64 . 1 . 1 5 5 GLY H H 1 8.254 0.00 . 1 . . . . . 5 GLY HN . 51623 1 65 . 1 . 1 5 5 GLY HA2 H 1 3.685 0.00 . 2 . . . . . 5 GLY HA2 . 51623 1 66 . 1 . 1 5 5 GLY HA3 H 1 3.757 0.00 . 2 . . . . . 5 GLY HA3 . 51623 1 67 . 1 . 1 5 5 GLY C C 13 169.705 0.00 . 1 . . . . . 5 GLY C . 51623 1 68 . 1 . 1 5 5 GLY CA C 13 42.496 0.01 . 1 . . . . . 5 GLY CA . 51623 1 69 . 1 . 1 5 5 GLY N N 15 105.764 0.00 . 1 . . . . . 5 GLY N . 51623 1 70 . 1 . 1 6 6 GLY H H 1 8.033 0.00 . 1 . . . . . 6 GLY HN . 51623 1 71 . 1 . 1 6 6 GLY HA2 H 1 3.750 0.00 . 2 . . . . . 6 GLY HA . 51623 1 72 . 1 . 1 6 6 GLY HA3 H 1 3.750 0.00 . 2 . . . . . 6 GLY HA . 51623 1 73 . 1 . 1 6 6 GLY C C 13 169.687 0.00 . 1 . . . . . 6 GLY C . 51623 1 74 . 1 . 1 6 6 GLY CA C 13 42.485 0.00 . 1 . . . . . 6 GLY CA . 51623 1 75 . 1 . 1 6 6 GLY N N 15 104.868 0.00 . 1 . . . . . 6 GLY N . 51623 1 76 . 1 . 1 7 7 GLY H H 1 8.152 0.00 . 1 . . . . . 7 GLY HN . 51623 1 77 . 1 . 1 7 7 GLY HA2 H 1 3.750 0.01 . 2 . . . . . 7 GLY HA . 51623 1 78 . 1 . 1 7 7 GLY HA3 H 1 3.750 0.01 . 2 . . . . . 7 GLY HA . 51623 1 79 . 1 . 1 7 7 GLY C C 13 169.559 0.01 . 1 . . . . . 7 GLY C . 51623 1 80 . 1 . 1 7 7 GLY CA C 13 42.383 0.00 . 1 . . . . . 7 GLY CA . 51623 1 81 . 1 . 1 7 7 GLY N N 15 105.587 0.01 . 1 . . . . . 7 GLY N . 51623 1 82 . 1 . 1 8 8 GLY H H 1 8.099 0.00 . 1 . . . . . 8 GLY HN . 51623 1 83 . 1 . 1 8 8 GLY HA2 H 1 3.754 0.00 . 2 . . . . . 8 GLY HA . 51623 1 84 . 1 . 1 8 8 GLY HA3 H 1 3.754 0.00 . 2 . . . . . 8 GLY HA . 51623 1 85 . 1 . 1 8 8 GLY C C 13 169.183 0.01 . 1 . . . . . 8 GLY C . 51623 1 86 . 1 . 1 8 8 GLY CA C 13 42.357 0.00 . 1 . . . . . 8 GLY CA . 51623 1 87 . 1 . 1 8 8 GLY N N 15 105.475 0.01 . 1 . . . . . 8 GLY N . 51623 1 88 . 1 . 1 9 9 ASN H H 1 8.165 0.00 . 1 . . . . . 9 ASN HN . 51623 1 89 . 1 . 1 9 9 ASN HA H 1 4.549 0.00 . 1 . . . . . 9 ASN HA . 51623 1 90 . 1 . 1 9 9 ASN HB2 H 1 2.461 0.00 . 2 . . . . . 9 ASN HB2 . 51623 1 91 . 1 . 1 9 9 ASN HB3 H 1 2.566 0.00 . 2 . . . . . 9 ASN HB3 . 51623 1 92 . 1 . 1 9 9 ASN HD21 H 1 6.944 0.00 . 1 . . . . . 9 ASN HD21 . 51623 1 93 . 1 . 1 9 9 ASN HD22 H 1 7.434 0.00 . 1 . . . . . 9 ASN HD22 . 51623 1 94 . 1 . 1 9 9 ASN C C 13 171.831 0.00 . 1 . . . . . 9 ASN C . 51623 1 95 . 1 . 1 9 9 ASN CA C 13 50.235 0.01 . 1 . . . . . 9 ASN CA . 51623 1 96 . 1 . 1 9 9 ASN CB C 13 37.598 0.01 . 1 . . . . . 9 ASN CB . 51623 1 97 . 1 . 1 9 9 ASN CG C 13 172.106 0.00 . 1 . . . . . 9 ASN CG . 51623 1 98 . 1 . 1 9 9 ASN N N 15 116.947 0.01 . 1 . . . . . 9 ASN N . 51623 1 99 . 1 . 1 9 9 ASN ND2 N 15 110.535 0.00 . 1 . . . . . 9 ASN ND2 . 51623 1 100 . 1 . 1 10 10 GLY H H 1 8.155 0.00 . 1 . . . . . 10 GLY HN . 51623 1 101 . 1 . 1 10 10 GLY HA2 H 1 3.630 0.00 . 2 . . . . . 10 GLY HA2 . 51623 1 102 . 1 . 1 10 10 GLY HA3 H 1 3.713 0.00 . 2 . . . . . 10 GLY HA3 . 51623 1 103 . 1 . 1 10 10 GLY C C 13 169.222 0.01 . 1 . . . . . 10 GLY C . 51623 1 104 . 1 . 1 10 10 GLY CA C 13 42.656 0.00 . 1 . . . . . 10 GLY CA . 51623 1 105 . 1 . 1 10 10 GLY N N 15 105.940 0.01 . 1 . . . . . 10 GLY N . 51623 1 106 . 1 . 1 11 11 ASP H H 1 8.115 0.00 . 1 . . . . . 11 ASP HN . 51623 1 107 . 1 . 1 11 11 ASP HA H 1 4.541 0.00 . 1 . . . . . 11 ASP HA . 51623 1 108 . 1 . 1 11 11 ASP HB2 H 1 2.435 0.00 . 2 . . . . . 11 ASP HB2 . 51623 1 109 . 1 . 1 11 11 ASP HB3 H 1 2.657 0.01 . 2 . . . . . 11 ASP HB3 . 51623 1 110 . 1 . 1 11 11 ASP C C 13 170.795 0.00 . 1 . . . . . 11 ASP C . 51623 1 111 . 1 . 1 11 11 ASP CA C 13 49.962 0.01 . 1 . . . . . 11 ASP CA . 51623 1 112 . 1 . 1 11 11 ASP CB C 13 36.293 0.01 . 1 . . . . . 11 ASP CB . 51623 1 113 . 1 . 1 11 11 ASP CG C 13 172.180 0.00 . 1 . . . . . 11 ASP CG . 51623 1 114 . 1 . 1 11 11 ASP N N 15 116.557 0.01 . 1 . . . . . 11 ASP N . 51623 1 115 . 1 . 1 12 12 PHE H H 1 7.793 0.00 . 1 . . . . . 12 PHE HN . 51623 1 116 . 1 . 1 12 12 PHE HA H 1 4.463 0.00 . 1 . . . . . 12 PHE HA . 51623 1 117 . 1 . 1 12 12 PHE HB2 H 1 2.807 0.00 . 2 . . . . . 12 PHE HB2 . 51623 1 118 . 1 . 1 12 12 PHE HB3 H 1 3.013 0.00 . 2 . . . . . 12 PHE HB3 . 51623 1 119 . 1 . 1 12 12 PHE HD1 H 1 7.199 0.00 . 3 . . . . . 12 PHE HD . 51623 1 120 . 1 . 1 12 12 PHE HD2 H 1 7.199 0.00 . 3 . . . . . 12 PHE HD . 51623 1 121 . 1 . 1 12 12 PHE HE1 H 1 7.234 0.00 . 3 . . . . . 12 PHE HE . 51623 1 122 . 1 . 1 12 12 PHE HE2 H 1 7.234 0.00 . 3 . . . . . 12 PHE HE . 51623 1 123 . 1 . 1 12 12 PHE HZ H 1 7.171 0.00 . 1 . . . . . 12 PHE HZ . 51623 1 124 . 1 . 1 12 12 PHE C C 13 170.962 0.00 . 1 . . . . . 12 PHE C . 51623 1 125 . 1 . 1 12 12 PHE CA C 13 54.303 0.00 . 1 . . . . . 12 PHE CA . 51623 1 126 . 1 . 1 12 12 PHE CB C 13 37.687 0.01 . 1 . . . . . 12 PHE CB . 51623 1 127 . 1 . 1 12 12 PHE CG C 13 138.031 0.01 . 1 . . . . . 12 PHE CG . 51623 1 128 . 1 . 1 12 12 PHE CD1 C 13 129.737 0.00 . 3 . . . . . 12 PHE CD . 51623 1 129 . 1 . 1 12 12 PHE CD2 C 13 129.737 0.00 . 3 . . . . . 12 PHE CD . 51623 1 130 . 1 . 1 12 12 PHE CE1 C 13 128.469 0.01 . 3 . . . . . 12 PHE CE . 51623 1 131 . 1 . 1 12 12 PHE CE2 C 13 128.469 0.01 . 3 . . . . . 12 PHE CE . 51623 1 132 . 1 . 1 12 12 PHE CZ C 13 126.718 0.01 . 1 . . . . . 12 PHE CZ . 51623 1 133 . 1 . 1 12 12 PHE N N 15 115.750 0.01 . 1 . . . . . 12 PHE N . 51623 1 134 . 1 . 1 13 13 GLU H H 1 7.970 0.00 . 1 . . . . . 13 GLU HN . 51623 1 135 . 1 . 1 13 13 GLU HA H 1 4.298 0.00 . 1 . . . . . 13 GLU HA . 51623 1 136 . 1 . 1 13 13 GLU HB2 H 1 1.710 0.01 . 2 . . . . . 13 GLU HB2 . 51623 1 137 . 1 . 1 13 13 GLU HB3 H 1 1.849 0.01 . 2 . . . . . 13 GLU HB3 . 51623 1 138 . 1 . 1 13 13 GLU HG2 H 1 2.173 0.01 . 2 . . . . . 13 GLU HG2 . 51623 1 139 . 1 . 1 13 13 GLU HG3 H 1 2.229 0.01 . 2 . . . . . 13 GLU HG3 . 51623 1 140 . 1 . 1 13 13 GLU C C 13 171.298 0.01 . 1 . . . . . 13 GLU C . 51623 1 141 . 1 . 1 13 13 GLU CA C 13 52.061 0.01 . 1 . . . . . 13 GLU CA . 51623 1 142 . 1 . 1 13 13 GLU CB C 13 28.095 0.01 . 1 . . . . . 13 GLU CB . 51623 1 143 . 1 . 1 13 13 GLU CG C 13 30.759 0.01 . 1 . . . . . 13 GLU CG . 51623 1 144 . 1 . 1 13 13 GLU CD C 13 174.447 0.00 . 1 . . . . . 13 GLU CD . 51623 1 145 . 1 . 1 13 13 GLU N N 15 116.727 0.01 . 1 . . . . . 13 GLU N . 51623 1 146 . 1 . 1 14 14 ILE H H 1 8.023 0.00 . 1 . . . . . 14 ILE HN . 51623 1 147 . 1 . 1 14 14 ILE HA H 1 4.323 0.00 . 1 . . . . . 14 ILE HA . 51623 1 148 . 1 . 1 14 14 ILE HB H 1 1.744 0.00 . 1 . . . . . 14 ILE HB . 51623 1 149 . 1 . 1 14 14 ILE HG12 H 1 1.072 0.00 . 2 . . . . . 14 ILE HG12 . 51623 1 150 . 1 . 1 14 14 ILE HG13 H 1 1.516 0.00 . 2 . . . . . 14 ILE HG13 . 51623 1 151 . 1 . 1 14 14 ILE HG21 H 1 0.885 0.00 . 1 . . . . . 14 ILE HG2 . 51623 1 152 . 1 . 1 14 14 ILE HG22 H 1 0.885 0.00 . 1 . . . . . 14 ILE HG2 . 51623 1 153 . 1 . 1 14 14 ILE HG23 H 1 0.885 0.00 . 1 . . . . . 14 ILE HG2 . 51623 1 154 . 1 . 1 14 14 ILE HD11 H 1 0.816 0.00 . 1 . . . . . 14 ILE HD1 . 51623 1 155 . 1 . 1 14 14 ILE HD12 H 1 0.816 0.00 . 1 . . . . . 14 ILE HD1 . 51623 1 156 . 1 . 1 14 14 ILE HD13 H 1 0.816 0.00 . 1 . . . . . 14 ILE HD1 . 51623 1 157 . 1 . 1 14 14 ILE C C 13 170.427 0.00 . 1 . . . . . 14 ILE C . 51623 1 158 . 1 . 1 14 14 ILE CA C 13 55.079 0.01 . 1 . . . . . 14 ILE CA . 51623 1 159 . 1 . 1 14 14 ILE CB C 13 36.632 0.01 . 1 . . . . . 14 ILE CB . 51623 1 160 . 1 . 1 14 14 ILE CG1 C 13 24.737 0.01 . 1 . . . . . 14 ILE CG1 . 51623 1 161 . 1 . 1 14 14 ILE CG2 C 13 15.360 0.01 . 1 . . . . . 14 ILE CG2 . 51623 1 162 . 1 . 1 14 14 ILE CD1 C 13 11.240 0.01 . 1 . . . . . 14 ILE CD1 . 51623 1 163 . 1 . 1 14 14 ILE N N 15 119.041 0.00 . 1 . . . . . 14 ILE N . 51623 1 164 . 1 . 1 15 15 PRO HA H 1 4.346 0.01 . 1 . . . . . 15 PRO HA . 51623 1 165 . 1 . 1 15 15 PRO HB2 H 1 1.805 0.01 . 2 . . . . . 15 PRO HB2 . 51623 1 166 . 1 . 1 15 15 PRO HB3 H 1 2.006 0.00 . 2 . . . . . 15 PRO HB3 . 51623 1 167 . 1 . 1 15 15 PRO HG2 H 1 1.900 0.01 . 2 . . . . . 15 PRO HG . 51623 1 168 . 1 . 1 15 15 PRO HG3 H 1 1.900 0.01 . 2 . . . . . 15 PRO HG . 51623 1 169 . 1 . 1 15 15 PRO HD2 H 1 3.548 0.01 . 2 . . . . . 15 PRO HD2 . 51623 1 170 . 1 . 1 15 15 PRO HD3 H 1 3.750 0.01 . 2 . . . . . 15 PRO HD3 . 51623 1 171 . 1 . 1 15 15 PRO C C 13 172.141 0.00 . 1 . . . . . 15 PRO C . 51623 1 172 . 1 . 1 15 15 PRO CA C 13 59.630 0.00 . 1 . . . . . 15 PRO CA . 51623 1 173 . 1 . 1 15 15 PRO CB C 13 29.485 0.01 . 1 . . . . . 15 PRO CB . 51623 1 174 . 1 . 1 15 15 PRO CG C 13 24.949 0.00 . 1 . . . . . 15 PRO CG . 51623 1 175 . 1 . 1 15 15 PRO CD C 13 47.690 0.01 . 1 . . . . . 15 PRO CD . 51623 1 176 . 1 . 1 16 16 GLU H H 1 8.084 0.00 . 1 . . . . . 16 GLU HN . 51623 1 177 . 1 . 1 16 16 GLU HA H 1 4.181 0.00 . 1 . . . . . 16 GLU HA . 51623 1 178 . 1 . 1 16 16 GLU HB2 H 1 1.737 0.00 . 2 . . . . . 16 GLU HB2 . 51623 1 179 . 1 . 1 16 16 GLU HB3 H 1 1.875 0.00 . 2 . . . . . 16 GLU HB3 . 51623 1 180 . 1 . 1 16 16 GLU HG2 H 1 2.247 0.01 . 2 . . . . . 16 GLU HG2 . 51623 1 181 . 1 . 1 16 16 GLU HG3 H 1 2.291 0.01 . 2 . . . . . 16 GLU HG3 . 51623 1 182 . 1 . 1 16 16 GLU C C 13 171.493 0.01 . 1 . . . . . 16 GLU C . 51623 1 183 . 1 . 1 16 16 GLU CA C 13 52.614 0.01 . 1 . . . . . 16 GLU CA . 51623 1 184 . 1 . 1 16 16 GLU CB C 13 27.541 0.01 . 1 . . . . . 16 GLU CB . 51623 1 185 . 1 . 1 16 16 GLU CG C 13 30.579 0.00 . 1 . . . . . 16 GLU CG . 51623 1 186 . 1 . 1 16 16 GLU CD C 13 174.522 0.00 . 1 . . . . . 16 GLU CD . 51623 1 187 . 1 . 1 16 16 GLU N N 15 117.509 0.01 . 1 . . . . . 16 GLU N . 51623 1 188 . 1 . 1 17 17 GLU H H 1 7.805 0.00 . 1 . . . . . 17 GLU HN . 51623 1 189 . 1 . 1 17 17 GLU HA H 1 4.207 0.00 . 1 . . . . . 17 GLU HA . 51623 1 190 . 1 . 1 17 17 GLU HB2 H 1 1.693 0.00 . 2 . . . . . 17 GLU HB2 . 51623 1 191 . 1 . 1 17 17 GLU HB3 H 1 1.832 0.00 . 2 . . . . . 17 GLU HB3 . 51623 1 192 . 1 . 1 17 17 GLU HG2 H 1 2.164 0.00 . 2 . . . . . 17 GLU HG . 51623 1 193 . 1 . 1 17 17 GLU HG3 H 1 2.164 0.00 . 2 . . . . . 17 GLU HG . 51623 1 194 . 1 . 1 17 17 GLU C C 13 171.084 0.00 . 1 . . . . . 17 GLU C . 51623 1 195 . 1 . 1 17 17 GLU CA C 13 52.194 0.00 . 1 . . . . . 17 GLU CA . 51623 1 196 . 1 . 1 17 17 GLU CB C 13 27.983 0.00 . 1 . . . . . 17 GLU CB . 51623 1 197 . 1 . 1 17 17 GLU CG C 13 30.303 0.00 . 1 . . . . . 17 GLU CG . 51623 1 198 . 1 . 1 17 17 GLU CD C 13 174.489 0.00 . 1 . . . . . 17 GLU CD . 51623 1 199 . 1 . 1 17 17 GLU N N 15 116.333 0.01 . 1 . . . . . 17 GLU N . 51623 1 200 . 1 . 1 18 18 TYR H H 1 7.927 0.00 . 1 . . . . . 18 TYR HN . 51623 1 201 . 1 . 1 18 18 TYR HA H 1 4.445 0.00 . 1 . . . . . 18 TYR HA . 51623 1 202 . 1 . 1 18 18 TYR HB2 H 1 2.666 0.00 . 2 . . . . . 18 TYR HB2 . 51623 1 203 . 1 . 1 18 18 TYR HB3 H 1 2.916 0.00 . 2 . . . . . 18 TYR HB3 . 51623 1 204 . 1 . 1 18 18 TYR HD1 H 1 7.011 0.00 . 3 . . . . . 18 TYR HD . 51623 1 205 . 1 . 1 18 18 TYR HD2 H 1 7.011 0.00 . 3 . . . . . 18 TYR HD . 51623 1 206 . 1 . 1 18 18 TYR HE1 H 1 6.620 0.00 . 3 . . . . . 18 TYR HE . 51623 1 207 . 1 . 1 18 18 TYR HE2 H 1 6.620 0.00 . 3 . . . . . 18 TYR HE . 51623 1 208 . 1 . 1 18 18 TYR HH H 1 9.135 0.00 . 1 . . . . . 18 TYR HH . 51623 1 209 . 1 . 1 18 18 TYR C C 13 171.462 0.00 . 1 . . . . . 18 TYR C . 51623 1 210 . 1 . 1 18 18 TYR CA C 13 54.260 0.01 . 1 . . . . . 18 TYR CA . 51623 1 211 . 1 . 1 18 18 TYR CB C 13 36.878 0.01 . 1 . . . . . 18 TYR CB . 51623 1 212 . 1 . 1 18 18 TYR CG C 13 128.111 0.01 . 1 . . . . . 18 TYR CG . 51623 1 213 . 1 . 1 18 18 TYR CD1 C 13 130.481 0.00 . 3 . . . . . 18 TYR CD . 51623 1 214 . 1 . 1 18 18 TYR CD2 C 13 130.481 0.00 . 3 . . . . . 18 TYR CD . 51623 1 215 . 1 . 1 18 18 TYR CE1 C 13 115.312 0.00 . 3 . . . . . 18 TYR CE . 51623 1 216 . 1 . 1 18 18 TYR CE2 C 13 115.312 0.00 . 3 . . . . . 18 TYR CE . 51623 1 217 . 1 . 1 18 18 TYR CZ C 13 156.202 0.00 . 1 . . . . . 18 TYR CZ . 51623 1 218 . 1 . 1 18 18 TYR N N 15 117.250 0.01 . 1 . . . . . 18 TYR N . 51623 1 219 . 1 . 1 19 19 LEU H H 1 8.103 0.00 . 1 . . . . . 19 LEU HN . 51623 1 220 . 1 . 1 19 19 LEU HA H 1 4.223 0.00 . 1 . . . . . 19 LEU HA . 51623 1 221 . 1 . 1 19 19 LEU HB2 H 1 1.500 0.01 . 2 . . . . . 19 LEU HB2 . 51623 1 222 . 1 . 1 19 19 LEU HB3 H 1 1.540 0.00 . 2 . . . . . 19 LEU HB3 . 51623 1 223 . 1 . 1 19 19 LEU HG H 1 1.629 0.00 . 1 . . . . . 19 LEU HG . 51623 1 224 . 1 . 1 19 19 LEU HD11 H 1 0.828 0.00 . 2 . . . . . 19 LEU HD1 . 51623 1 225 . 1 . 1 19 19 LEU HD12 H 1 0.828 0.00 . 2 . . . . . 19 LEU HD1 . 51623 1 226 . 1 . 1 19 19 LEU HD13 H 1 0.828 0.00 . 2 . . . . . 19 LEU HD1 . 51623 1 227 . 1 . 1 19 19 LEU HD21 H 1 0.885 0.00 . 2 . . . . . 19 LEU HD2 . 51623 1 228 . 1 . 1 19 19 LEU HD22 H 1 0.885 0.00 . 2 . . . . . 19 LEU HD2 . 51623 1 229 . 1 . 1 19 19 LEU HD23 H 1 0.885 0.00 . 2 . . . . . 19 LEU HD2 . 51623 1 230 . 1 . 1 19 19 LEU C C 13 174.328 0.00 . 1 . . . . . 19 LEU C . 51623 1 231 . 1 . 1 19 19 LEU CA C 13 50.650 0.00 . 1 . . . . . 19 LEU CA . 51623 1 232 . 1 . 1 19 19 LEU CB C 13 40.450 0.01 . 1 . . . . . 19 LEU CB . 51623 1 233 . 1 . 1 19 19 LEU CG C 13 24.640 0.01 . 1 . . . . . 19 LEU CG . 51623 1 234 . 1 . 1 19 19 LEU CD1 C 13 21.731 0.00 . 2 . . . . . 19 LEU CD1 . 51623 1 235 . 1 . 1 19 19 LEU CD2 C 13 23.343 0.01 . 2 . . . . . 19 LEU CD2 . 51623 1 236 . 1 . 1 19 19 LEU N N 15 118.454 0.01 . 1 . . . . . 19 LEU N . 51623 1 stop_ save_