################################### # 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 51618 _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 2 '2D 1H-13C HSQC' . . . 51618 1 3 '2D 1H-1H NOESY' . . . 51618 1 4 '2D 13C HMBC' . . . 51618 1 5 '2D 13C HSQC TOCSY' . . . 51618 1 6 '2D 15N HSQCTOCSY' . . . 51618 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 . . 51618 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 7.284 0.00 . 1 . . . . . 1 PHE H . 51618 1 2 . 1 . 1 1 1 DPN HA H 1 4.527 0.00 . 1 . . . . . 1 PHE HA . 51618 1 3 . 1 . 1 1 1 DPN HB2 H 1 3.126 0.01 . 2 . . . . . 1 PHE HB2 . 51618 1 4 . 1 . 1 1 1 DPN HB3 H 1 3.233 0.01 . 2 . . . . . 1 PHE HB3 . 51618 1 5 . 1 . 1 1 1 DPN HD1 H 1 7.286 0.00 . 3 . . . . . 1 PHE HD . 51618 1 6 . 1 . 1 1 1 DPN HD2 H 1 7.286 0.00 . 3 . . . . . 1 PHE HD . 51618 1 7 . 1 . 1 1 1 DPN HE1 H 1 7.409 0.00 . 3 . . . . . 1 PHE HE . 51618 1 8 . 1 . 1 1 1 DPN HE2 H 1 7.409 0.00 . 3 . . . . . 1 PHE HE . 51618 1 9 . 1 . 1 1 1 DPN HZ H 1 7.385 0.00 . 1 . . . . . 1 PHE HZ . 51618 1 10 . 1 . 1 1 1 DPN C C 13 170.660 0.01 . 1 . . . . . 1 PHE C . 51618 1 11 . 1 . 1 1 1 DPN CA C 13 55.908 0.01 . 1 . . . . . 1 PHE CA . 51618 1 12 . 1 . 1 1 1 DPN CB C 13 39.398 0.00 . 1 . . . . . 1 PHE CB . 51618 1 13 . 1 . 1 1 1 DPN CG C 13 136.278 0.02 . 1 . . . . . 1 PHE CG . 51618 1 14 . 1 . 1 1 1 DPN CD1 C 13 132.226 0.00 . 3 . . . . . 1 PHE CD . 51618 1 15 . 1 . 1 1 1 DPN CD2 C 13 132.226 0.00 . 3 . . . . . 1 PHE CD . 51618 1 16 . 1 . 1 1 1 DPN CE1 C 13 131.919 0.00 . 3 . . . . . 1 PHE CE . 51618 1 17 . 1 . 1 1 1 DPN CE2 C 13 131.919 0.00 . 3 . . . . . 1 PHE CE . 51618 1 18 . 1 . 1 1 1 DPN CZ C 13 130.929 0.00 . 1 . . . . . 1 PHE CZ . 51618 1 19 . 1 . 1 2 2 PRO HA H 1 4.352 0.00 . 1 . . . . . 2 PRO HA . 51618 1 20 . 1 . 1 2 2 PRO HB2 H 1 1.786 0.01 . 2 . . . . . 2 PRO HB2 . 51618 1 21 . 1 . 1 2 2 PRO HB3 H 1 2.050 0.01 . 2 . . . . . 2 PRO HB3 . 51618 1 22 . 1 . 1 2 2 PRO HG2 H 1 1.525 0.01 . 2 . . . . . 2 PRO HG2 . 51618 1 23 . 1 . 1 2 2 PRO HG3 H 1 1.755 0.00 . 2 . . . . . 2 PRO HG3 . 51618 1 24 . 1 . 1 2 2 PRO HD2 H 1 2.726 0.00 . 2 . . . . . 2 PRO HD2 . 51618 1 25 . 1 . 1 2 2 PRO HD3 H 1 3.485 0.01 . 2 . . . . . 2 PRO HD3 . 51618 1 26 . 1 . 1 2 2 PRO C C 13 176.474 0.02 . 1 . . . . . 2 PRO C . 51618 1 27 . 1 . 1 2 2 PRO CA C 13 62.965 0.01 . 1 . . . . . 2 PRO CA . 51618 1 28 . 1 . 1 2 2 PRO CB C 13 32.211 0.01 . 1 . . . . . 2 PRO CB . 51618 1 29 . 1 . 1 2 2 PRO CG C 13 26.843 0.01 . 1 . . . . . 2 PRO CG . 51618 1 30 . 1 . 1 2 2 PRO CD C 13 50.574 0.01 . 1 . . . . . 2 PRO CD . 51618 1 31 . 1 . 1 3 3 ARG H H 1 8.540 0.00 . 1 . . . . . 3 ARG H . 51618 1 32 . 1 . 1 3 3 ARG HA H 1 4.594 0.01 . 1 . . . . . 3 ARG HA . 51618 1 33 . 1 . 1 3 3 ARG HB2 H 1 1.723 0.01 . 2 . . . . . 3 ARG HB2 . 51618 1 34 . 1 . 1 3 3 ARG HB3 H 1 1.836 0.01 . 2 . . . . . 3 ARG HB3 . 51618 1 35 . 1 . 1 3 3 ARG HG2 H 1 1.691 0.01 . 2 . . . . . 3 ARG HG . 51618 1 36 . 1 . 1 3 3 ARG HG3 H 1 1.691 0.01 . 2 . . . . . 3 ARG HG . 51618 1 37 . 1 . 1 3 3 ARG HD2 H 1 3.198 0.01 . 2 . . . . . 3 ARG HD . 51618 1 38 . 1 . 1 3 3 ARG HD3 H 1 3.198 0.01 . 2 . . . . . 3 ARG HD . 51618 1 39 . 1 . 1 3 3 ARG HE H 1 7.221 0.00 . 1 . . . . . 3 ARG HE . 51618 1 40 . 1 . 1 3 3 ARG C C 13 174.482 0.01 . 1 . . . . . 3 ARG C . 51618 1 41 . 1 . 1 3 3 ARG CA C 13 54.142 0.01 . 1 . . . . . 3 ARG CA . 51618 1 42 . 1 . 1 3 3 ARG CB C 13 30.265 0.01 . 1 . . . . . 3 ARG CB . 51618 1 43 . 1 . 1 3 3 ARG CG C 13 26.880 0.02 . 1 . . . . . 3 ARG CG . 51618 1 44 . 1 . 1 3 3 ARG CD C 13 43.471 0.01 . 1 . . . . . 3 ARG CD . 51618 1 45 . 1 . 1 3 3 ARG CZ C 13 159.685 0.00 . 1 . . . . . 3 ARG CZ . 51618 1 46 . 1 . 1 3 3 ARG N N 15 122.756 0.00 . 1 . . . . . 3 ARG N . 51618 1 47 . 1 . 1 4 4 PRO HA H 1 4.424 0.01 . 1 . . . . . 4 PRO HA . 51618 1 48 . 1 . 1 4 4 PRO HB2 H 1 1.927 0.00 . 2 . . . . . 4 PRO HB2 . 51618 1 49 . 1 . 1 4 4 PRO HB3 H 1 2.293 0.01 . 2 . . . . . 4 PRO HB3 . 51618 1 50 . 1 . 1 4 4 PRO HG2 H 1 2.046 0.00 . 2 . . . . . 4 PRO HG . 51618 1 51 . 1 . 1 4 4 PRO HG3 H 1 2.046 0.00 . 2 . . . . . 4 PRO HG . 51618 1 52 . 1 . 1 4 4 PRO HD2 H 1 3.626 0.00 . 2 . . . . . 4 PRO HD2 . 51618 1 53 . 1 . 1 4 4 PRO HD3 H 1 3.821 0.00 . 2 . . . . . 4 PRO HD3 . 51618 1 54 . 1 . 1 4 4 PRO C C 13 177.637 0.02 . 1 . . . . . 4 PRO C . 51618 1 55 . 1 . 1 4 4 PRO CA C 13 63.533 0.00 . 1 . . . . . 4 PRO CA . 51618 1 56 . 1 . 1 4 4 PRO CB C 13 32.033 0.02 . 1 . . . . . 4 PRO CB . 51618 1 57 . 1 . 1 4 4 PRO CG C 13 27.530 0.00 . 1 . . . . . 4 PRO CG . 51618 1 58 . 1 . 1 4 4 PRO CD C 13 50.738 0.00 . 1 . . . . . 4 PRO CD . 51618 1 59 . 1 . 1 5 5 GLY H H 1 8.579 0.00 . 1 . . . . . 5 GLY H . 51618 1 60 . 1 . 1 5 5 GLY HA2 H 1 3.948 0.01 . 2 . . . . . 5 GLY HA2 . 51618 1 61 . 1 . 1 5 5 GLY HA3 H 1 4.021 0.00 . 2 . . . . . 5 GLY HA3 . 51618 1 62 . 1 . 1 5 5 GLY C C 13 174.929 0.02 . 1 . . . . . 5 GLY C . 51618 1 63 . 1 . 1 5 5 GLY CA C 13 45.429 0.00 . 1 . . . . . 5 GLY CA . 51618 1 64 . 1 . 1 5 5 GLY N N 15 110.110 0.00 . 1 . . . . . 5 GLY N . 51618 1 65 . 1 . 1 6 6 GLY H H 1 8.314 0.00 . 1 . . . . . 6 GLY H . 51618 1 66 . 1 . 1 6 6 GLY HA2 H 1 3.997 0.01 . 2 . . . . . 6 GLY HA2 . 51618 1 67 . 1 . 1 6 6 GLY HA3 H 1 4.016 0.00 . 2 . . . . . 6 GLY HA3 . 51618 1 68 . 1 . 1 6 6 GLY C C 13 174.866 0.01 . 1 . . . . . 6 GLY C . 51618 1 69 . 1 . 1 6 6 GLY CA C 13 45.387 0.00 . 1 . . . . . 6 GLY CA . 51618 1 70 . 1 . 1 6 6 GLY N N 15 108.767 0.00 . 1 . . . . . 6 GLY N . 51618 1 71 . 1 . 1 7 7 GLY H H 1 8.419 0.00 . 1 . . . . . 7 GLY H . 51618 1 72 . 1 . 1 7 7 GLY HA2 H 1 3.989 0.00 . 2 . . . . . 7 GLY HA2 . 51618 1 73 . 1 . 1 7 7 GLY HA3 H 1 4.006 0.01 . 2 . . . . . 7 GLY HA3 . 51618 1 74 . 1 . 1 7 7 GLY C C 13 174.856 0.01 . 1 . . . . . 7 GLY C . 51618 1 75 . 1 . 1 7 7 GLY CA C 13 45.377 0.00 . 1 . . . . . 7 GLY CA . 51618 1 76 . 1 . 1 7 7 GLY N N 15 108.884 0.01 . 1 . . . . . 7 GLY N . 51618 1 77 . 1 . 1 8 8 GLY H H 1 8.388 0.00 . 1 . . . . . 8 GLY H . 51618 1 78 . 1 . 1 8 8 GLY HA2 H 1 3.988 0.01 . 2 . . . . . 8 GLY HA2 . 51618 1 79 . 1 . 1 8 8 GLY HA3 H 1 4.017 0.00 . 2 . . . . . 8 GLY HA3 . 51618 1 80 . 1 . 1 8 8 GLY C C 13 174.183 0.01 . 1 . . . . . 8 GLY C . 51618 1 81 . 1 . 1 8 8 GLY CA C 13 45.361 0.00 . 1 . . . . . 8 GLY CA . 51618 1 82 . 1 . 1 8 8 GLY N N 15 108.857 0.03 . 1 . . . . . 8 GLY N . 51618 1 83 . 1 . 1 9 9 ASN H H 1 8.444 0.00 . 1 . . . . . 9 ASN H . 51618 1 84 . 1 . 1 9 9 ASN HA H 1 4.758 0.00 . 1 . . . . . 9 ASN HA . 51618 1 85 . 1 . 1 9 9 ASN HB2 H 1 2.778 0.01 . 2 . . . . . 9 ASN HB2 . 51618 1 86 . 1 . 1 9 9 ASN HB3 H 1 2.857 0.00 . 2 . . . . . 9 ASN HB3 . 51618 1 87 . 1 . 1 9 9 ASN HD21 H 1 6.913 0.00 . 1 . . . . . 9 ASN HD21 . 51618 1 88 . 1 . 1 9 9 ASN HD22 H 1 7.610 0.00 . 1 . . . . . 9 ASN HD22 . 51618 1 89 . 1 . 1 9 9 ASN C C 13 175.906 0.02 . 1 . . . . . 9 ASN C . 51618 1 90 . 1 . 1 9 9 ASN CA C 13 53.383 0.00 . 1 . . . . . 9 ASN CA . 51618 1 91 . 1 . 1 9 9 ASN CB C 13 39.117 0.01 . 1 . . . . . 9 ASN CB . 51618 1 92 . 1 . 1 9 9 ASN CG C 13 177.303 0.02 . 1 . . . . . 9 ASN CG . 51618 1 93 . 1 . 1 9 9 ASN N N 15 118.671 0.01 . 1 . . . . . 9 ASN N . 51618 1 94 . 1 . 1 9 9 ASN ND2 N 15 112.861 0.00 . 1 . . . . . 9 ASN ND2 . 51618 1 95 . 1 . 1 10 10 GLY H H 1 8.428 0.00 . 1 . . . . . 10 GLY H . 51618 1 96 . 1 . 1 10 10 GLY HA2 H 1 3.882 0.01 . 2 . . . . . 10 GLY HA2 . 51618 1 97 . 1 . 1 10 10 GLY HA3 H 1 3.935 0.01 . 2 . . . . . 10 GLY HA3 . 51618 1 98 . 1 . 1 10 10 GLY C C 13 173.822 0.01 . 1 . . . . . 10 GLY C . 51618 1 99 . 1 . 1 10 10 GLY CA C 13 45.559 0.01 . 1 . . . . . 10 GLY CA . 51618 1 100 . 1 . 1 10 10 GLY N N 15 109.383 0.01 . 1 . . . . . 10 GLY N . 51618 1 101 . 1 . 1 11 11 ASP H H 1 8.160 0.00 . 1 . . . . . 11 ASP H . 51618 1 102 . 1 . 1 11 11 ASP HA H 1 4.599 0.01 . 1 . . . . . 11 ASP HA . 51618 1 103 . 1 . 1 11 11 ASP HB2 H 1 2.577 0.01 . 2 . . . . . 11 ASP HB2 . 51618 1 104 . 1 . 1 11 11 ASP HB3 H 1 2.674 0.00 . 2 . . . . . 11 ASP HB3 . 51618 1 105 . 1 . 1 11 11 ASP C C 13 175.705 0.01 . 1 . . . . . 11 ASP C . 51618 1 106 . 1 . 1 11 11 ASP CA C 13 53.990 0.00 . 1 . . . . . 11 ASP CA . 51618 1 107 . 1 . 1 11 11 ASP CB C 13 40.289 0.01 . 1 . . . . . 11 ASP CB . 51618 1 108 . 1 . 1 11 11 ASP CG C 13 179.265 0.02 . 1 . . . . . 11 ASP CG . 51618 1 109 . 1 . 1 11 11 ASP N N 15 119.951 0.01 . 1 . . . . . 11 ASP N . 51618 1 110 . 1 . 1 12 12 PHE H H 1 8.172 0.00 . 1 . . . . . 12 PHE H . 51618 1 111 . 1 . 1 12 12 PHE HA H 1 4.605 0.00 . 1 . . . . . 12 PHE HA . 51618 1 112 . 1 . 1 12 12 PHE HB2 H 1 3.031 0.00 . 2 . . . . . 12 PHE HB2 . 51618 1 113 . 1 . 1 12 12 PHE HB3 H 1 3.152 0.00 . 2 . . . . . 12 PHE HB3 . 51618 1 114 . 1 . 1 12 12 PHE HD1 H 1 7.241 0.00 . 3 . . . . . 12 PHE HD . 51618 1 115 . 1 . 1 12 12 PHE HD2 H 1 7.241 0.00 . 3 . . . . . 12 PHE HD . 51618 1 116 . 1 . 1 12 12 PHE HE1 H 1 7.352 0.00 . 3 . . . . . 12 PHE HE . 51618 1 117 . 1 . 1 12 12 PHE HE2 H 1 7.352 0.00 . 3 . . . . . 12 PHE HE . 51618 1 118 . 1 . 1 12 12 PHE HZ H 1 7.304 0.00 . 1 . . . . . 12 PHE HZ . 51618 1 119 . 1 . 1 12 12 PHE C C 13 175.559 0.01 . 1 . . . . . 12 PHE C . 51618 1 120 . 1 . 1 12 12 PHE CA C 13 57.880 0.01 . 1 . . . . . 12 PHE CA . 51618 1 121 . 1 . 1 12 12 PHE CB C 13 39.538 0.01 . 1 . . . . . 12 PHE CB . 51618 1 122 . 1 . 1 12 12 PHE CG C 13 139.019 0.01 . 1 . . . . . 12 PHE CG . 51618 1 123 . 1 . 1 12 12 PHE CD1 C 13 131.977 0.01 . 3 . . . . . 12 PHE CD . 51618 1 124 . 1 . 1 12 12 PHE CD2 C 13 131.977 0.01 . 3 . . . . . 12 PHE CD . 51618 1 125 . 1 . 1 12 12 PHE CE1 C 13 131.517 0.00 . 3 . . . . . 12 PHE CE . 51618 1 126 . 1 . 1 12 12 PHE CE2 C 13 131.517 0.00 . 3 . . . . . 12 PHE CE . 51618 1 127 . 1 . 1 12 12 PHE CZ C 13 129.928 0.00 . 1 . . . . . 12 PHE CZ . 51618 1 128 . 1 . 1 12 12 PHE N N 15 120.321 0.02 . 1 . . . . . 12 PHE N . 51618 1 129 . 1 . 1 13 13 GLU H H 1 8.177 0.00 . 1 . . . . . 13 GLU H . 51618 1 130 . 1 . 1 13 13 GLU HA H 1 4.286 0.01 . 1 . . . . . 13 GLU HA . 51618 1 131 . 1 . 1 13 13 GLU HB2 H 1 1.906 0.02 . 2 . . . . . 13 GLU HB2 . 51618 1 132 . 1 . 1 13 13 GLU HB3 H 1 2.032 0.01 . 2 . . . . . 13 GLU HB3 . 51618 1 133 . 1 . 1 13 13 GLU HG2 H 1 2.289 0.00 . 2 . . . . . 13 GLU HG . 51618 1 134 . 1 . 1 13 13 GLU HG3 H 1 2.289 0.00 . 2 . . . . . 13 GLU HG . 51618 1 135 . 1 . 1 13 13 GLU C C 13 175.678 0.01 . 1 . . . . . 13 GLU C . 51618 1 136 . 1 . 1 13 13 GLU CA C 13 56.017 0.00 . 1 . . . . . 13 GLU CA . 51618 1 137 . 1 . 1 13 13 GLU CB C 13 29.803 0.01 . 1 . . . . . 13 GLU CB . 51618 1 138 . 1 . 1 13 13 GLU CG C 13 34.381 0.00 . 1 . . . . . 13 GLU CG . 51618 1 139 . 1 . 1 13 13 GLU N N 15 121.892 0.01 . 1 . . . . . 13 GLU N . 51618 1 140 . 1 . 1 14 14 GLU H H 1 8.290 0.00 . 1 . . . . . 14 GLU H . 51618 1 141 . 1 . 1 14 14 GLU HA H 1 4.301 0.00 . 1 . . . . . 14 GLU HA . 51618 1 142 . 1 . 1 14 14 GLU HB2 H 1 1.935 0.01 . 2 . . . . . 14 GLU HB . 51618 1 143 . 1 . 1 14 14 GLU HB3 H 1 1.935 0.01 . 2 . . . . . 14 GLU HB . 51618 1 144 . 1 . 1 14 14 GLU HG2 H 1 2.327 0.00 . 2 . . . . . 14 GLU HG . 51618 1 145 . 1 . 1 14 14 GLU HG3 H 1 2.327 0.00 . 2 . . . . . 14 GLU HG . 51618 1 146 . 1 . 1 14 14 GLU C C 13 175.812 0.01 . 1 . . . . . 14 GLU C . 51618 1 147 . 1 . 1 14 14 GLU CA C 13 56.062 0.00 . 1 . . . . . 14 GLU CA . 51618 1 148 . 1 . 1 14 14 GLU CB C 13 29.604 0.01 . 1 . . . . . 14 GLU CB . 51618 1 149 . 1 . 1 14 14 GLU CG C 13 34.474 0.00 . 1 . . . . . 14 GLU CG . 51618 1 150 . 1 . 1 14 14 GLU N N 15 121.758 0.02 . 1 . . . . . 14 GLU N . 51618 1 151 . 1 . 1 15 15 ILE H H 1 8.210 0.00 . 1 . . . . . 15 ILE H . 51618 1 152 . 1 . 1 15 15 ILE HA H 1 4.445 0.00 . 1 . . . . . 15 ILE HA . 51618 1 153 . 1 . 1 15 15 ILE HB H 1 1.878 0.00 . 1 . . . . . 15 ILE HB . 51618 1 154 . 1 . 1 15 15 ILE HG12 H 1 1.168 0.00 . 2 . . . . . 15 ILE HG12 . 51618 1 155 . 1 . 1 15 15 ILE HG13 H 1 1.509 0.01 . 2 . . . . . 15 ILE HG13 . 51618 1 156 . 1 . 1 15 15 ILE HG21 H 1 0.950 0.00 . 1 . . . . . 15 ILE HG2 . 51618 1 157 . 1 . 1 15 15 ILE HG22 H 1 0.950 0.00 . 1 . . . . . 15 ILE HG2 . 51618 1 158 . 1 . 1 15 15 ILE HG23 H 1 0.950 0.00 . 1 . . . . . 15 ILE HG2 . 51618 1 159 . 1 . 1 15 15 ILE HD11 H 1 0.862 0.01 . 1 . . . . . 15 ILE HD1 . 51618 1 160 . 1 . 1 15 15 ILE HD12 H 1 0.862 0.01 . 1 . . . . . 15 ILE HD1 . 51618 1 161 . 1 . 1 15 15 ILE HD13 H 1 0.862 0.01 . 1 . . . . . 15 ILE HD1 . 51618 1 162 . 1 . 1 15 15 ILE C C 13 175.592 0.00 . 1 . . . . . 15 ILE C . 51618 1 163 . 1 . 1 15 15 ILE CA C 13 58.780 0.01 . 1 . . . . . 15 ILE CA . 51618 1 164 . 1 . 1 15 15 ILE CB C 13 38.739 0.01 . 1 . . . . . 15 ILE CB . 51618 1 165 . 1 . 1 15 15 ILE CG1 C 13 27.028 0.01 . 1 . . . . . 15 ILE CG1 . 51618 1 166 . 1 . 1 15 15 ILE CG2 C 13 17.237 0.02 . 1 . . . . . 15 ILE CG2 . 51618 1 167 . 1 . 1 15 15 ILE CD1 C 13 12.779 0.01 . 1 . . . . . 15 ILE CD1 . 51618 1 168 . 1 . 1 15 15 ILE N N 15 123.953 0.01 . 1 . . . . . 15 ILE N . 51618 1 169 . 1 . 1 16 16 PRO HA H 1 4.377 0.01 . 1 . . . . . 16 PRO HA . 51618 1 170 . 1 . 1 16 16 PRO HB2 H 1 1.872 0.00 . 2 . . . . . 16 PRO HB2 . 51618 1 171 . 1 . 1 16 16 PRO HB3 H 1 2.298 0.01 . 2 . . . . . 16 PRO HB3 . 51618 1 172 . 1 . 1 16 16 PRO HG2 H 1 1.975 0.01 . 2 . . . . . 16 PRO HG . 51618 1 173 . 1 . 1 16 16 PRO HG3 H 1 1.975 0.01 . 2 . . . . . 16 PRO HG . 51618 1 174 . 1 . 1 16 16 PRO HD2 H 1 3.661 0.00 . 2 . . . . . 16 PRO HD2 . 51618 1 175 . 1 . 1 16 16 PRO HD3 H 1 3.879 0.00 . 2 . . . . . 16 PRO HD3 . 51618 1 176 . 1 . 1 16 16 PRO C C 13 176.974 0.01 . 1 . . . . . 16 PRO C . 51618 1 177 . 1 . 1 16 16 PRO CA C 13 63.429 0.01 . 1 . . . . . 16 PRO CA . 51618 1 178 . 1 . 1 16 16 PRO CB C 13 32.208 0.01 . 1 . . . . . 16 PRO CB . 51618 1 179 . 1 . 1 16 16 PRO CG C 13 27.562 0.01 . 1 . . . . . 16 PRO CG . 51618 1 180 . 1 . 1 16 16 PRO CD C 13 51.120 0.01 . 1 . . . . . 16 PRO CD . 51618 1 181 . 1 . 1 17 17 GLU H H 1 8.411 0.00 . 1 . . . . . 17 GLU H . 51618 1 182 . 1 . 1 17 17 GLU HA H 1 4.175 0.01 . 1 . . . . . 17 GLU HA . 51618 1 183 . 1 . 1 17 17 GLU HB2 H 1 1.958 0.00 . 2 . . . . . 17 GLU HB . 51618 1 184 . 1 . 1 17 17 GLU HB3 H 1 1.958 0.00 . 2 . . . . . 17 GLU HB . 51618 1 185 . 1 . 1 17 17 GLU HG2 H 1 2.368 0.01 . 2 . . . . . 17 GLU HG . 51618 1 186 . 1 . 1 17 17 GLU HG3 H 1 2.368 0.01 . 2 . . . . . 17 GLU HG . 51618 1 187 . 1 . 1 17 17 GLU C C 13 176.285 0.01 . 1 . . . . . 17 GLU C . 51618 1 188 . 1 . 1 17 17 GLU CA C 13 56.823 0.00 . 1 . . . . . 17 GLU CA . 51618 1 189 . 1 . 1 17 17 GLU CB C 13 29.371 0.01 . 1 . . . . . 17 GLU CB . 51618 1 190 . 1 . 1 17 17 GLU CG C 13 34.445 0.01 . 1 . . . . . 17 GLU CG . 51618 1 191 . 1 . 1 17 17 GLU N N 15 120.635 0.00 . 1 . . . . . 17 GLU N . 51618 1 192 . 1 . 1 18 18 GLU H H 1 8.316 0.00 . 1 . . . . . 18 GLU H . 51618 1 193 . 1 . 1 18 18 GLU HA H 1 4.246 0.01 . 1 . . . . . 18 GLU HA . 51618 1 194 . 1 . 1 18 18 GLU HB2 H 1 1.885 0.00 . 2 . . . . . 18 GLU HB2 . 51618 1 195 . 1 . 1 18 18 GLU HB3 H 1 2.029 0.00 . 2 . . . . . 18 GLU HB3 . 51618 1 196 . 1 . 1 18 18 GLU HG2 H 1 2.189 0.01 . 2 . . . . . 18 GLU HG . 51618 1 197 . 1 . 1 18 18 GLU HG3 H 1 2.189 0.01 . 2 . . . . . 18 GLU HG . 51618 1 198 . 1 . 1 18 18 GLU C C 13 175.659 0.00 . 1 . . . . . 18 GLU C . 51618 1 199 . 1 . 1 18 18 GLU CA C 13 56.305 0.01 . 1 . . . . . 18 GLU CA . 51618 1 200 . 1 . 1 18 18 GLU CB C 13 29.618 0.01 . 1 . . . . . 18 GLU CB . 51618 1 201 . 1 . 1 18 18 GLU CG C 13 34.204 0.01 . 1 . . . . . 18 GLU CG . 51618 1 202 . 1 . 1 18 18 GLU N N 15 120.335 0.00 . 1 . . . . . 18 GLU N . 51618 1 203 . 1 . 1 19 19 TYR H H 1 8.148 0.00 . 1 . . . . . 19 TYR H . 51618 1 204 . 1 . 1 19 19 TYR HA H 1 4.638 0.01 . 1 . . . . . 19 TYR HA . 51618 1 205 . 1 . 1 19 19 TYR HB2 H 1 2.906 0.08 . 2 . . . . . 19 TYR HB2 . 51618 1 206 . 1 . 1 19 19 TYR HB3 H 1 3.156 0.01 . 2 . . . . . 19 TYR HB3 . 51618 1 207 . 1 . 1 19 19 TYR HD1 H 1 7.124 0.00 . 3 . . . . . 19 TYR HD1 . 51618 1 208 . 1 . 1 19 19 TYR HD2 H 1 7.550 0.01 . 3 . . . . . 19 TYR HD2 . 51618 1 209 . 1 . 1 19 19 TYR HE1 H 1 6.817 0.01 . 3 . . . . . 19 TYR HE1 . 51618 1 210 . 1 . 1 19 19 TYR HE2 H 1 7.698 0.01 . 3 . . . . . 19 TYR HE2 . 51618 1 211 . 1 . 1 19 19 TYR C C 13 174.877 0.01 . 1 . . . . . 19 TYR C . 51618 1 212 . 1 . 1 19 19 TYR CA C 13 57.583 0.01 . 1 . . . . . 19 TYR CA . 51618 1 213 . 1 . 1 19 19 TYR CB C 13 38.638 0.00 . 1 . . . . . 19 TYR CB . 51618 1 214 . 1 . 1 19 19 TYR CG C 13 137.437 0.01 . 1 . . . . . 19 TYR CG . 51618 1 215 . 1 . 1 19 19 TYR CD1 C 13 133.201 0.01 . 3 . . . . . 19 TYR CD1 . 51618 1 216 . 1 . 1 19 19 TYR CD2 C 13 133.173 0.03 . 3 . . . . . 19 TYR CD2 . 51618 1 217 . 1 . 1 19 19 TYR CE1 C 13 118.306 0.01 . 3 . . . . . 19 TYR CE1 . 51618 1 218 . 1 . 1 19 19 TYR CE2 C 13 131.224 0.09 . 3 . . . . . 19 TYR CE2 . 51618 1 219 . 1 . 1 19 19 TYR CZ C 13 157.151 0.01 . 1 . . . . . 19 TYR CZ . 51618 1 220 . 1 . 1 19 19 TYR N N 15 120.789 0.02 . 1 . . . . . 19 TYR N . 51618 1 221 . 1 . 1 20 20 LEU H H 1 7.754 0.00 . 1 . . . . . 20 LEU H . 51618 1 222 . 1 . 1 20 20 LEU HA H 1 4.225 0.01 . 1 . . . . . 20 LEU HA . 51618 1 223 . 1 . 1 20 20 LEU HB2 H 1 1.591 0.01 . 2 . . . . . 20 LEU HB . 51618 1 224 . 1 . 1 20 20 LEU HB3 H 1 1.591 0.01 . 2 . . . . . 20 LEU HB . 51618 1 225 . 1 . 1 20 20 LEU HG H 1 1.556 0.01 . 1 . . . . . 20 LEU HG . 51618 1 226 . 1 . 1 20 20 LEU HD11 H 1 0.904 0.00 . 2 . . . . . 20 LEU HD1 . 51618 1 227 . 1 . 1 20 20 LEU HD12 H 1 0.904 0.00 . 2 . . . . . 20 LEU HD1 . 51618 1 228 . 1 . 1 20 20 LEU HD13 H 1 0.904 0.00 . 2 . . . . . 20 LEU HD1 . 51618 1 229 . 1 . 1 20 20 LEU HD21 H 1 0.865 0.00 . 2 . . . . . 20 LEU HD2 . 51618 1 230 . 1 . 1 20 20 LEU HD22 H 1 0.865 0.00 . 2 . . . . . 20 LEU HD2 . 51618 1 231 . 1 . 1 20 20 LEU HD23 H 1 0.865 0.00 . 2 . . . . . 20 LEU HD2 . 51618 1 232 . 1 . 1 20 20 LEU C C 13 181.762 0.00 . 1 . . . . . 20 LEU C . 51618 1 233 . 1 . 1 20 20 LEU CA C 13 56.385 0.01 . 1 . . . . . 20 LEU CA . 51618 1 234 . 1 . 1 20 20 LEU CB C 13 43.351 0.00 . 1 . . . . . 20 LEU CB . 51618 1 235 . 1 . 1 20 20 LEU CG C 13 27.181 0.02 . 1 . . . . . 20 LEU CG . 51618 1 236 . 1 . 1 20 20 LEU CD1 C 13 25.312 0.01 . 1 . . . . . 20 LEU CD1 . 51618 1 237 . 1 . 1 20 20 LEU CD2 C 13 23.531 0.00 . 1 . . . . . 20 LEU CD2 . 51618 1 238 . 1 . 1 20 20 LEU N N 15 128.085 0.00 . 1 . . . . . 20 LEU N . 51618 1 stop_ save_