data_34119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; exendin-4 variant with dual GLP-1 / glucagon receptor activity ; _BMRB_accession_number 34119 _BMRB_flat_file_name bmr34119.str _Entry_type original _Submission_date 2017-03-24 _Accession_date 2017-03-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evers A. . . 2 Kurz M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 230 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-23 original BMRB . stop_ _Original_release_date 2018-02-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; exendin-4 variant with dual GLP-1 / glucagon receptor activity ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evers A. . . 2 Kurz M. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Exendin-4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_D6M stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4219.567 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; HXQGTFTSDLSKQKDSRRAQ DFIEWLKNGGPSSGAPPPSX ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 DSN 3 GLN 4 GLY 5 THR 6 PHE 7 THR 8 SER 9 ASP 10 LEU 11 SER 12 LYS 13 GLN 14 LYS 15 ASP 16 SER 17 ARG 18 ARG 19 ALA 20 GLN 21 ASP 22 PHE 23 ILE 24 GLU 25 TRP 26 LEU 27 LYS 28 ASN 29 GLY 30 GLY 31 PRO 32 SER 33 SER 34 GLY 35 ALA 36 PRO 37 PRO 38 PRO 39 SER 40 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DSN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-SERINE _BMRB_code DSN _PDB_code DSN _Standard_residue_derivative . _Molecular_mass 105.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_D6M _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_D6M (N-hexadecanoyl-L-glutamic acid)" _BMRB_code D6M _PDB_code D6M _Molecular_mass 385.538 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O01 O01 O . 0 . ? C02 C02 C . 0 . ? N03 N03 N . 0 . ? C04 C04 C . 0 . ? C05 C05 C . 0 . ? C06 C06 C . 0 . ? C07 C07 C . 0 . ? O08 O08 O . 0 . ? C09 C09 C . 0 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? OXT OXT O . 0 . ? H03 H03 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H04 H04 H . 0 . ? H051 H051 H . 0 . ? H052 H052 H . 0 . ? H061 H061 H . 0 . ? H062 H062 H . 0 . ? HX0 HX0 H . 0 . ? H11 H11 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H263 H263 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB O01 C02 ? ? SING C02 N03 ? ? SING C02 C12 ? ? SING N03 C04 ? ? SING C04 C05 ? ? SING C04 C09 ? ? SING C05 C06 ? ? SING C06 C07 ? ? DOUB C07 O08 ? ? SING C07 OXT ? ? DOUB C09 O10 ? ? SING C09 O11 ? ? SING C12 C13 ? ? SING C13 C14 ? ? SING C14 C15 ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C21 ? ? SING C21 C22 ? ? SING C22 C23 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C25 C26 ? ? SING N03 H03 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C04 H04 ? ? SING C05 H051 ? ? SING C05 H052 ? ? SING C06 H061 ? ? SING C06 H062 ? ? SING OXT HX0 ? ? SING O11 H11 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C26 H263 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Gila monster' 8554 Eukaryota Metazoa Heloderma suspectum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5 mg/mL Peptid 14, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mg/mL 'natural abundance' 'sodium phosphate' 35 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Topsin _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SYBYL _Version 2.1.1 loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version 'Release: 1.8.4.2' loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 1 _Field_strength 700 _Details 'AVANCE I' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 2 _Field_strength 500 _Details 'AVANCE II' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 35 0.2 mM pH 5.0 0.05 pH pressure 1 0.01 Pa temperature 310 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0 internal indirect . . . 1.0 stop_ save_ ################################### # 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 HIS HA H 4.300 0.020 1 2 1 1 HIS HB2 H 3.300 0.020 1 3 1 1 HIS HB3 H 3.300 0.020 1 4 1 1 HIS HD2 H 7.270 0.020 1 5 1 1 HIS HE1 H 8.250 0.020 1 6 2 2 DSN HA H 4.507 0.020 1 7 2 2 DSN HB2 H 3.891 0.020 2 8 2 2 DSN HB3 H 3.809 0.020 2 9 3 3 GLN H H 8.623 0.020 1 10 3 3 GLN HA H 4.403 0.020 1 11 3 3 GLN HB2 H 2.197 0.020 2 12 3 3 GLN HB3 H 2.074 0.020 2 13 3 3 GLN HG2 H 2.429 0.020 1 14 3 3 GLN HG3 H 2.429 0.020 1 15 3 3 GLN HE21 H 7.452 0.020 1 16 3 3 GLN HE22 H 6.752 0.020 1 17 4 4 GLY H H 8.454 0.020 1 18 4 4 GLY HA2 H 4.016 0.020 1 19 4 4 GLY HA3 H 4.016 0.020 1 20 5 5 THR H H 7.905 0.020 1 21 5 5 THR HA H 4.362 0.020 1 22 5 5 THR HB H 4.214 0.020 1 23 5 5 THR HG2 H 1.160 0.020 1 24 6 6 PHE H H 8.190 0.020 1 25 6 6 PHE HA H 4.695 0.020 1 26 6 6 PHE HB2 H 3.218 0.020 2 27 6 6 PHE HB3 H 3.154 0.020 2 28 6 6 PHE HD1 H 7.290 0.020 1 29 6 6 PHE HD2 H 7.290 0.020 1 30 6 6 PHE HE1 H 7.340 0.020 1 31 6 6 PHE HE2 H 7.340 0.020 1 32 6 6 PHE HZ H 7.300 0.020 1 33 7 7 THR H H 7.874 0.020 1 34 7 7 THR HA H 4.273 0.020 1 35 7 7 THR HB H 4.278 0.020 1 36 7 7 THR HG2 H 1.225 0.020 1 37 8 8 SER H H 8.080 0.020 1 38 8 8 SER HA H 4.423 0.020 1 39 8 8 SER HB2 H 3.996 0.020 2 40 8 8 SER HB3 H 3.921 0.020 2 41 9 9 ASP H H 8.299 0.020 1 42 9 9 ASP HA H 4.621 0.020 1 43 9 9 ASP HB2 H 2.777 0.020 2 44 9 9 ASP HB3 H 2.725 0.020 2 45 10 10 LEU H H 8.114 0.020 1 46 10 10 LEU HA H 4.207 0.020 1 47 10 10 LEU HB2 H 1.672 0.020 1 48 10 10 LEU HB3 H 1.672 0.020 1 49 10 10 LEU HG H 1.670 0.020 1 50 10 10 LEU HD1 H 0.933 0.020 2 51 10 10 LEU HD2 H 0.884 0.020 2 52 11 11 SER H H 8.142 0.020 1 53 11 11 SER HA H 4.239 0.020 1 54 11 11 SER HB2 H 4.023 0.020 2 55 11 11 SER HB3 H 3.982 0.020 2 56 12 12 LYS H H 7.775 0.020 1 57 12 12 LYS HA H 4.306 0.020 1 58 12 12 LYS HB2 H 1.970 0.020 2 59 12 12 LYS HB3 H 1.916 0.020 2 60 12 12 LYS HG2 H 1.589 0.020 2 61 12 12 LYS HG3 H 1.485 0.020 2 62 12 12 LYS HD2 H 1.742 0.020 1 63 12 12 LYS HD3 H 1.742 0.020 1 64 12 12 LYS HE2 H 3.028 0.020 1 65 12 12 LYS HE3 H 3.028 0.020 1 66 13 13 GLN H H 7.978 0.020 1 67 13 13 GLN HA H 4.268 0.020 1 68 13 13 GLN HB2 H 2.211 0.020 2 69 13 13 GLN HB3 H 2.136 0.020 2 70 13 13 GLN HG2 H 2.439 0.020 1 71 13 13 GLN HG3 H 2.439 0.020 1 72 13 13 GLN HE21 H 7.328 0.020 1 73 13 13 GLN HE22 H 6.646 0.020 1 74 14 14 LYS H H 8.120 0.020 1 75 14 14 LYS HA H 4.169 0.020 1 76 14 14 LYS HB2 H 1.845 0.020 1 77 14 14 LYS HB3 H 1.845 0.020 1 78 14 14 LYS HG2 H 1.460 0.020 2 79 14 14 LYS HG3 H 1.374 0.020 2 80 14 14 LYS HD2 H 1.511 0.020 1 81 14 14 LYS HD3 H 1.511 0.020 1 82 14 14 LYS HE2 H 3.169 0.020 2 83 14 14 LYS HE3 H 3.126 0.020 2 84 14 14 LYS HZ H 7.544 0.020 1 85 15 15 ASP H H 8.208 0.020 1 86 15 15 ASP HA H 4.630 0.020 1 87 15 15 ASP HB2 H 2.808 0.020 2 88 15 15 ASP HB3 H 2.740 0.020 2 89 16 16 SER H H 8.268 0.020 1 90 16 16 SER HA H 4.304 0.020 1 91 16 16 SER HB2 H 4.074 0.020 2 92 16 16 SER HB3 H 4.003 0.020 2 93 17 17 ARG H H 8.181 0.020 1 94 17 17 ARG HA H 4.228 0.020 1 95 17 17 ARG HB2 H 2.042 0.020 2 96 17 17 ARG HB3 H 1.992 0.020 2 97 17 17 ARG HG2 H 1.791 0.020 2 98 17 17 ARG HG3 H 1.758 0.020 2 99 17 17 ARG HD2 H 3.268 0.020 1 100 17 17 ARG HD3 H 3.268 0.020 1 101 17 17 ARG HE H 7.562 0.020 1 102 18 18 ARG H H 8.096 0.020 1 103 18 18 ARG HA H 4.263 0.020 1 104 18 18 ARG HB2 H 1.975 0.020 1 105 18 18 ARG HB3 H 1.975 0.020 1 106 18 18 ARG HG2 H 3.260 0.020 2 107 18 18 ARG HG3 H 3.260 0.020 2 108 18 18 ARG HE H 7.305 0.020 1 109 19 19 ALA H H 8.044 0.020 1 110 19 19 ALA HA H 4.255 0.020 1 111 19 19 ALA HB H 1.570 0.020 1 112 20 20 GLN H H 8.158 0.020 1 113 20 20 GLN HA H 4.062 0.020 1 114 20 20 GLN HB2 H 2.300 0.020 2 115 20 20 GLN HB3 H 2.260 0.020 2 116 20 20 GLN HG2 H 2.583 0.020 2 117 20 20 GLN HG3 H 2.484 0.020 2 118 20 20 GLN HE21 H 7.414 0.020 1 119 20 20 GLN HE22 H 6.614 0.020 1 120 21 21 ASP H H 8.302 0.020 1 121 21 21 ASP HA H 4.535 0.020 1 122 21 21 ASP HB2 H 2.955 0.020 2 123 21 21 ASP HB3 H 2.664 0.020 2 124 22 22 PHE H H 8.240 0.020 1 125 22 22 PHE HA H 4.333 0.020 1 126 22 22 PHE HB2 H 3.392 0.020 2 127 22 22 PHE HB3 H 3.300 0.020 2 128 22 22 PHE HD1 H 7.220 0.020 1 129 22 22 PHE HD2 H 7.220 0.020 1 130 22 22 PHE HE1 H 7.320 0.020 1 131 22 22 PHE HE2 H 7.320 0.020 1 132 22 22 PHE HZ H 7.350 0.020 1 133 23 23 ILE H H 8.551 0.020 1 134 23 23 ILE HA H 3.760 0.020 1 135 23 23 ILE HB H 2.130 0.020 1 136 23 23 ILE HG12 H 1.941 0.020 2 137 23 23 ILE HG13 H 1.409 0.020 2 138 23 23 ILE HG2 H 1.015 0.020 1 139 23 23 ILE HD1 H 0.959 0.020 1 140 24 24 GLU H H 8.340 0.020 1 141 24 24 GLU HA H 4.034 0.020 1 142 24 24 GLU HB2 H 2.291 0.020 2 143 24 24 GLU HB3 H 2.226 0.020 2 144 24 24 GLU HG2 H 2.500 0.020 1 145 24 24 GLU HG3 H 2.500 0.020 1 146 25 25 TRP H H 8.093 0.020 1 147 25 25 TRP HA H 4.311 0.020 1 148 25 25 TRP HB2 H 3.776 0.020 2 149 25 25 TRP HB3 H 3.260 0.020 2 150 25 25 TRP HD1 H 7.182 0.020 1 151 25 25 TRP HE1 H 9.769 0.020 1 152 25 25 TRP HE3 H 7.294 0.020 1 153 25 25 TRP HZ2 H 7.262 0.020 1 154 25 25 TRP HZ3 H 7.053 0.020 1 155 25 25 TRP HH2 H 7.119 0.020 1 156 26 26 LEU H H 8.573 0.020 1 157 26 26 LEU HA H 3.405 0.020 1 158 26 26 LEU HB2 H 1.420 0.020 2 159 26 26 LEU HB3 H 1.975 0.020 2 160 26 26 LEU HG H 1.677 0.020 1 161 26 26 LEU HD1 H 0.861 0.020 2 162 26 26 LEU HD2 H 0.806 0.020 2 163 27 27 LYS H H 8.881 0.020 1 164 27 27 LYS HA H 3.920 0.020 1 165 27 27 LYS HB2 H 1.971 0.020 2 166 27 27 LYS HB3 H 1.921 0.020 2 167 27 27 LYS HG2 H 1.466 0.020 1 168 27 27 LYS HG3 H 1.466 0.020 1 169 27 27 LYS HD2 H 1.683 0.020 1 170 27 27 LYS HD3 H 1.683 0.020 1 171 27 27 LYS HE2 H 2.954 0.020 1 172 27 27 LYS HE3 H 2.954 0.020 1 173 28 28 ASN H H 7.572 0.020 1 174 28 28 ASN HA H 4.757 0.020 1 175 28 28 ASN HB2 H 3.002 0.020 2 176 28 28 ASN HB3 H 2.778 0.020 2 177 28 28 ASN HD21 H 7.631 0.020 1 178 28 28 ASN HD22 H 6.916 0.020 1 179 29 29 GLY H H 7.669 0.020 1 180 29 29 GLY HA2 H 4.198 0.020 2 181 29 29 GLY HA3 H 3.542 0.020 2 182 30 30 GLY H H 8.263 0.020 1 183 30 30 GLY HA2 H 2.770 0.020 2 184 30 30 GLY HA3 H 1.388 0.020 2 185 31 31 PRO HA H 4.529 0.020 1 186 31 31 PRO HB2 H 2.455 0.020 2 187 31 31 PRO HB3 H 2.022 0.020 2 188 31 31 PRO HG2 H 2.068 0.020 2 189 31 31 PRO HG3 H 1.996 0.020 2 190 31 31 PRO HD2 H 3.645 0.020 2 191 31 31 PRO HD3 H 3.029 0.020 2 192 32 32 SER H H 7.670 0.020 1 193 32 32 SER HA H 4.421 0.020 1 194 32 32 SER HB2 H 3.971 0.020 2 195 32 32 SER HB3 H 3.918 0.020 2 196 33 33 SER H H 8.033 0.020 1 197 33 33 SER HA H 4.327 0.020 1 198 33 33 SER HB2 H 3.995 0.020 2 199 33 33 SER HB3 H 3.772 0.020 2 200 34 34 GLY H H 7.845 0.020 1 201 34 34 GLY HA2 H 4.285 0.020 2 202 34 34 GLY HA3 H 3.807 0.020 2 203 35 35 ALA H H 8.072 0.020 1 204 35 35 ALA HA H 4.891 0.020 1 205 35 35 ALA HB H 1.483 0.020 1 206 36 36 PRO HA H 4.650 0.020 1 207 36 36 PRO HB2 H 2.204 0.020 2 208 36 36 PRO HB3 H 1.874 0.020 2 209 36 36 PRO HG2 H 2.008 0.020 1 210 36 36 PRO HG3 H 2.008 0.020 1 211 36 36 PRO HD2 H 3.841 0.020 2 212 36 36 PRO HD3 H 3.683 0.020 2 213 37 37 PRO HA H 3.125 0.020 1 214 37 37 PRO HB2 H 1.461 0.020 2 215 37 37 PRO HB3 H 1.045 0.020 2 216 37 37 PRO HG2 H 1.796 0.020 2 217 37 37 PRO HG3 H 1.586 0.020 2 218 37 37 PRO HD2 H 3.439 0.020 1 219 37 37 PRO HD3 H 3.439 0.020 1 220 38 38 PRO HA H 4.352 0.020 1 221 38 38 PRO HB2 H 2.228 0.020 2 222 38 38 PRO HB3 H 1.944 0.020 2 223 38 38 PRO HG2 H 1.864 0.020 1 224 38 38 PRO HG3 H 1.864 0.020 1 225 38 38 PRO HD2 H 3.150 0.020 2 226 38 38 PRO HD3 H 2.993 0.020 2 227 39 39 SER H H 7.946 0.020 1 228 39 39 SER HA H 4.339 0.020 1 229 39 39 SER HB2 H 3.882 0.020 2 230 39 39 SER HB3 H 3.800 0.020 2 stop_ save_