data_34266 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; exendin-4 based dual GLP-1/glucagon receptor agonist ; _BMRB_accession_number 34266 _BMRB_flat_file_name bmr34266.str _Entry_type original _Submission_date 2018-04-25 _Accession_date 2018-04-25 _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" 245 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2018-06-25 original author 'original release' stop_ _Original_release_date 2018-06-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multi-dose Formulations. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29879354 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evers A. . . 2 Bossart M. . . 3 Pfeiffer-Marek S. . . 4 Elvert R. . . 5 Schreuder H. A. . 6 Kurz M. . . 7 Stengelin S. . . 8 Lorenz M. . . 9 Herling A. . . 10 Konkar A. A. . 11 Lukasczyk U. . . 12 Pfenninger A. . . 13 Lorenz K. . . 14 Haack T. . . 15 Kadereit D. . . 16 Wagner M. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 6 _Journal_issue 13 _Journal_ASTM JMCMAR _Journal_ISSN 1520-4804 _Journal_CSD 0151 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5580 _Page_last 5593 _Year 2018 _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_EVT 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 4280.880 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; HXQGTFTSDLSKQKDEQRAK LFIEWLXAGGPPSXKPPPKX ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 AIB 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 GLU 17 GLN 18 ARG 19 ALA 20 LYS 21 LEU 22 PHE 23 ILE 24 GLU 25 TRP 26 LEU 27 AIB 28 ALA 29 GLY 30 GLY 31 PRO 32 PRO 33 SER 34 AIB 35 LYS 36 PRO 37 PRO 38 PRO 39 LYS 40 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _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 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 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 CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? 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_EVT _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_EVT ((2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid)" _BMRB_code EVT _PDB_code EVT _Molecular_mass 514.652 _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 C7 C7 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? O8 O8 O . 0 . ? C15 C15 C . 0 . ? N6 N6 N . 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 . ? O24 O24 O . 0 . ? N25 N25 N . 0 . ? C26 C26 C . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? O34 O34 O . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? O39 O39 O . 0 . ? O40 O40 O . 0 . ? H93 H93 H . 0 . ? H92 H92 H . 0 . ? H103 H103 H . 0 . ? H102 H102 H . 0 . ? H11 H11 H . 0 . ? H122 H122 H . 0 . ? H123 H123 H . 0 . ? H133 H133 H . 0 . ? H132 H132 H . 0 . ? H143 H143 H . 0 . ? H142 H142 H . 0 . ? H153 H153 H . 0 . ? H152 H152 H . 0 . ? H6 H6 H . 0 . ? H163 H163 H . 0 . ? H162 H162 H . 0 . ? H173 H173 H . 0 . ? H172 H172 H . 0 . ? H183 H183 H . 0 . ? H182 H182 H . 0 . ? H193 H193 H . 0 . ? H192 H192 H . 0 . ? H203 H203 H . 0 . ? H202 H202 H . 0 . ? H213 H213 H . 0 . ? H212 H212 H . 0 . ? H223 H223 H . 0 . ? H222 H222 H . 0 . ? H25 H25 H . 0 . ? H1 H1 H . 0 . ? H293 H293 H . 0 . ? H292 H292 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H321 H321 H . 0 . ? H323 H323 H . 0 . ? H322 H322 H . 0 . ? H353 H353 H . 0 . ? H352 H352 H . 0 . ? H363 H363 H . 0 . ? H362 H362 H . 0 . ? H37 H37 H . 0 . ? H3 H3 H . 0 . ? OXT OXT O . 0 . ? H2 H2 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 O34 C33 ? ? SING C33 C35 ? ? SING C35 C36 ? ? SING C36 C37 ? ? DOUB O24 C23 ? ? SING C12 C13 ? ? SING C12 C26 ? ? SING N25 C26 ? ? SING N25 C11 ? ? SING C14 C13 ? ? SING C14 C15 ? ? SING C37 N6 ? ? SING C37 C38 ? ? DOUB C26 O27 ? ? SING C10 C11 ? ? SING C10 C9 ? ? SING N6 C7 ? ? SING C23 C11 ? ? SING C23 O26 ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C7 C9 ? ? DOUB C7 O8 ? ? SING C17 C18 ? ? SING C18 C19 ? ? DOUB C38 O40 ? ? SING C38 O39 ? ? SING C19 C20 ? ? SING C20 C21 ? ? SING C21 C22 ? ? SING C22 C29 ? ? SING C29 C30 ? ? SING C30 C31 ? ? SING C31 C32 ? ? SING C9 H93 ? ? SING C9 H92 ? ? SING C10 H103 ? ? SING C10 H102 ? ? SING C11 H11 ? ? SING C12 H122 ? ? SING C12 H123 ? ? SING C13 H133 ? ? SING C13 H132 ? ? SING C14 H143 ? ? SING C14 H142 ? ? SING C15 H153 ? ? SING C15 H152 ? ? SING N6 H6 ? ? SING C16 H163 ? ? SING C16 H162 ? ? SING C17 H173 ? ? SING C17 H172 ? ? SING C18 H183 ? ? SING C18 H182 ? ? SING C19 H193 ? ? SING C19 H192 ? ? SING C20 H203 ? ? SING C20 H202 ? ? SING C21 H213 ? ? SING C21 H212 ? ? SING C22 H223 ? ? SING C22 H222 ? ? SING N25 H25 ? ? SING O26 H1 ? ? SING C29 H293 ? ? SING C29 H292 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C32 H321 ? ? SING C32 H323 ? ? SING C32 H322 ? ? SING C35 H353 ? ? SING C35 H352 ? ? SING C36 H363 ? ? SING C36 H362 ? ? SING C37 H37 ? ? SING O39 H3 ? ? SING C33 OXT ? ? SING OXT H2 ? ? 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 Peptide 12, 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 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 4.176 0.020 1 2 1 1 HIS HB2 H 3.256 0.020 1 3 1 1 HIS HB3 H 3.256 0.020 1 4 1 1 HIS HD2 H 7.246 0.020 1 5 1 1 HIS HE1 H 8.192 0.020 1 6 2 2 AIB HB11 H 1.470 0.020 1 7 2 2 AIB HB12 H 1.470 0.020 1 8 2 2 AIB HB13 H 1.470 0.020 1 9 2 2 AIB HB21 H 1.460 0.020 1 10 2 2 AIB HB22 H 1.460 0.020 1 11 2 2 AIB HB23 H 1.460 0.020 1 12 3 3 GLN H H 8.449 0.020 1 13 3 3 GLN HA H 4.336 0.020 1 14 3 3 GLN HB2 H 2.214 0.020 2 15 3 3 GLN HB3 H 2.091 0.020 2 16 3 3 GLN HG2 H 2.443 0.020 1 17 3 3 GLN HG3 H 2.443 0.020 1 18 3 3 GLN HE21 H 7.406 0.020 1 19 3 3 GLN HE22 H 6.725 0.020 1 20 4 4 GLY H H 8.274 0.020 1 21 4 4 GLY HA2 H 4.029 0.020 1 22 4 4 GLY HA3 H 4.029 0.020 1 23 5 5 THR H H 7.895 0.020 1 24 5 5 THR HA H 4.342 0.020 1 25 5 5 THR HB H 4.211 0.020 1 26 5 5 THR HG2 H 1.170 0.020 1 27 6 6 PHE H H 8.145 0.020 1 28 6 6 PHE HA H 4.710 0.020 1 29 6 6 PHE HB2 H 3.233 0.020 2 30 6 6 PHE HB3 H 3.155 0.020 2 31 6 6 PHE HD1 H 7.290 0.020 1 32 6 6 PHE HD2 H 7.290 0.020 1 33 6 6 PHE HE1 H 7.350 0.020 1 34 6 6 PHE HE2 H 7.350 0.020 1 35 6 6 PHE HZ H 7.290 0.020 1 36 7 7 THR H H 7.882 0.020 1 37 7 7 THR HA H 4.291 0.020 1 38 7 7 THR HB H 4.306 0.020 1 39 7 7 THR HG2 H 1.245 0.020 1 40 8 8 SER H H 8.113 0.020 1 41 8 8 SER HA H 4.441 0.020 1 42 8 8 SER HB2 H 4.028 0.020 2 43 8 8 SER HB3 H 3.957 0.020 2 44 9 9 ASP H H 8.324 0.020 1 45 9 9 ASP HB2 H 2.767 0.020 1 46 9 9 ASP HB3 H 2.767 0.020 1 47 10 10 LEU H H 8.091 0.020 1 48 10 10 LEU HA H 4.225 0.020 1 49 10 10 LEU HB2 H 1.680 0.020 1 50 10 10 LEU HB3 H 1.680 0.020 1 51 10 10 LEU HG H 1.680 0.020 1 52 10 10 LEU HD1 H 0.944 0.020 2 53 10 10 LEU HD2 H 0.894 0.020 2 54 11 11 SER H H 8.131 0.020 1 55 11 11 SER HA H 4.200 0.020 1 56 11 11 SER HB2 H 4.037 0.020 2 57 11 11 SER HB3 H 4.005 0.020 2 58 12 12 LYS H H 7.805 0.020 1 59 12 12 LYS HA H 4.276 0.020 1 60 12 12 LYS HB2 H 1.980 0.020 1 61 12 12 LYS HB3 H 1.980 0.020 1 62 12 12 LYS HG2 H 1.610 0.020 2 63 12 12 LYS HG3 H 1.508 0.020 2 64 12 12 LYS HD2 H 1.770 0.020 1 65 12 12 LYS HD3 H 1.770 0.020 1 66 12 12 LYS HE2 H 3.048 0.020 1 67 12 12 LYS HE3 H 3.048 0.020 1 68 13 13 GLN H H 7.984 0.020 1 69 13 13 GLN HA H 4.219 0.020 1 70 13 13 GLN HB2 H 2.223 0.020 1 71 13 13 GLN HB3 H 2.223 0.020 1 72 13 13 GLN HG2 H 2.500 0.020 2 73 13 13 GLN HG3 H 2.449 0.020 2 74 13 13 GLN HE21 H 7.310 0.020 1 75 13 13 GLN HE22 H 6.620 0.020 1 76 14 14 LYS H H 8.253 0.020 1 77 14 14 LYS HA H 4.106 0.020 1 78 14 14 LYS HB2 H 1.908 0.020 1 79 14 14 LYS HB3 H 1.908 0.020 1 80 14 14 LYS HG2 H 1.406 0.020 1 81 14 14 LYS HG3 H 1.406 0.020 1 82 14 14 LYS HD2 H 1.533 0.020 1 83 14 14 LYS HD3 H 1.533 0.020 1 84 14 14 LYS HE2 H 3.149 0.020 1 85 14 14 LYS HE3 H 3.149 0.020 1 86 14 14 LYS HZ H 7.724 0.020 1 87 15 15 ASP H H 8.159 0.020 1 88 15 15 ASP HA H 4.523 0.020 1 89 15 15 ASP HB2 H 2.932 0.020 2 90 15 15 ASP HB3 H 2.769 0.020 2 91 16 16 GLU H H 8.250 0.020 1 92 16 16 GLU HA H 4.100 0.020 1 93 16 16 GLU HB2 H 2.259 0.020 2 94 16 16 GLU HB3 H 2.183 0.020 2 95 16 16 GLU HG2 H 2.553 0.020 2 96 16 16 GLU HG3 H 2.342 0.020 2 97 17 17 GLN H H 8.150 0.020 1 98 17 17 GLN HA H 4.157 0.020 1 99 17 17 GLN HB2 H 2.284 0.020 2 100 17 17 GLN HB3 H 2.263 0.020 2 101 17 17 GLN HG2 H 2.513 0.020 1 102 17 17 GLN HG3 H 2.513 0.020 1 103 17 17 GLN HE21 H 7.216 0.020 1 104 17 17 GLN HE22 H 6.728 0.020 1 105 18 18 ARG H H 8.286 0.020 1 106 18 18 ARG HA H 4.025 0.020 1 107 18 18 ARG HB2 H 2.046 0.020 2 108 18 18 ARG HB3 H 1.953 0.020 2 109 18 18 ARG HG2 H 1.670 0.020 2 110 18 18 ARG HG3 H 1.911 0.020 2 111 18 18 ARG HD2 H 3.245 0.020 1 112 18 18 ARG HD3 H 3.245 0.020 1 113 18 18 ARG HE H 7.266 0.020 1 114 19 19 ALA H H 8.048 0.020 1 115 19 19 ALA HA H 4.210 0.020 1 116 19 19 ALA HB H 1.583 0.020 1 117 20 20 LYS H H 7.948 0.020 1 118 20 20 LYS HA H 4.034 0.020 1 119 20 20 LYS HB2 H 2.013 0.020 1 120 20 20 LYS HB3 H 2.013 0.020 1 121 20 20 LYS HG2 H 1.472 0.020 1 122 20 20 LYS HG3 H 1.472 0.020 1 123 20 20 LYS HD2 H 1.751 0.020 1 124 20 20 LYS HD3 H 1.751 0.020 1 125 20 20 LYS HE2 H 3.019 0.020 1 126 20 20 LYS HE3 H 3.019 0.020 1 127 21 21 LEU H H 7.935 0.020 1 128 21 21 LEU HA H 4.183 0.020 1 129 21 21 LEU HB2 H 1.960 0.020 2 130 21 21 LEU HB3 H 1.598 0.020 2 131 21 21 LEU HG H 1.854 0.020 1 132 21 21 LEU HD1 H 0.953 0.020 2 133 21 21 LEU HD2 H 0.918 0.020 2 134 22 22 PHE H H 8.262 0.020 1 135 22 22 PHE HA H 4.385 0.020 1 136 22 22 PHE HB2 H 3.406 0.020 2 137 22 22 PHE HB3 H 3.305 0.020 2 138 22 22 PHE HD1 H 7.260 0.020 1 139 22 22 PHE HD2 H 7.260 0.020 1 140 22 22 PHE HE1 H 7.320 0.020 1 141 22 22 PHE HE2 H 7.320 0.020 1 142 22 22 PHE HZ H 7.320 0.020 1 143 23 23 ILE H H 8.534 0.020 1 144 23 23 ILE HA H 3.749 0.020 1 145 23 23 ILE HB H 2.114 0.020 1 146 23 23 ILE HG12 H 1.954 0.020 2 147 23 23 ILE HG13 H 1.418 0.020 2 148 23 23 ILE HG2 H 1.024 0.020 1 149 23 23 ILE HD1 H 0.961 0.020 1 150 24 24 GLU H H 8.255 0.020 1 151 24 24 GLU HA H 4.013 0.020 1 152 24 24 GLU HB2 H 2.335 0.020 2 153 24 24 GLU HB3 H 2.168 0.020 2 154 24 24 GLU HG2 H 2.693 0.020 2 155 24 24 GLU HG3 H 2.386 0.020 2 156 25 25 TRP H H 8.284 0.020 1 157 25 25 TRP HA H 4.358 0.020 1 158 25 25 TRP HB2 H 3.709 0.020 2 159 25 25 TRP HB3 H 3.261 0.020 2 160 25 25 TRP HD1 H 7.124 0.020 1 161 25 25 TRP HE1 H 9.905 0.020 1 162 25 25 TRP HE3 H 7.421 0.020 1 163 25 25 TRP HZ2 H 7.350 0.020 1 164 25 25 TRP HZ3 H 7.063 0.020 1 165 25 25 TRP HH2 H 7.134 0.020 1 166 26 26 LEU H H 8.475 0.020 1 167 26 26 LEU HA H 3.435 0.020 1 168 26 26 LEU HB2 H 1.790 0.020 2 169 26 26 LEU HB3 H 1.456 0.020 2 170 26 26 LEU HG H 1.598 0.020 1 171 26 26 LEU HD1 H 0.795 0.020 2 172 26 26 LEU HD2 H 0.761 0.020 2 173 27 27 AIB H H 8.850 0.020 1 174 27 27 AIB HB11 H 1.544 0.020 1 175 27 27 AIB HB12 H 1.544 0.020 1 176 27 27 AIB HB13 H 1.544 0.020 1 177 27 27 AIB HB21 H 1.438 0.020 1 178 27 27 AIB HB22 H 1.438 0.020 1 179 27 27 AIB HB23 H 1.438 0.020 1 180 28 28 ALA H H 7.578 0.020 1 181 28 28 ALA HA H 4.281 0.020 1 182 28 28 ALA HB H 1.534 0.020 1 183 29 29 GLY H H 8.050 0.020 1 184 29 29 GLY HA2 H 4.172 0.020 2 185 29 29 GLY HA3 H 3.646 0.020 2 186 30 30 GLY H H 7.982 0.020 1 187 30 30 GLY HA2 H 2.984 0.020 2 188 30 30 GLY HA3 H 2.596 0.020 2 189 31 31 PRO HA H 4.445 0.020 1 190 31 31 PRO HB2 H 2.250 0.020 2 191 31 31 PRO HB3 H 2.020 0.020 2 192 31 31 PRO HG3 H 1.775 0.020 1 193 31 31 PRO HD2 H 3.350 0.020 2 194 31 31 PRO HD3 H 2.680 0.020 2 195 32 32 PRO HA H 4.445 0.020 1 196 32 32 PRO HB2 H 2.269 0.020 2 197 32 32 PRO HB3 H 1.930 0.020 2 198 32 32 PRO HG2 H 2.017 0.020 2 199 32 32 PRO HG3 H 1.950 0.020 2 200 32 32 PRO HD2 H 3.466 0.020 2 201 32 32 PRO HD3 H 3.535 0.020 2 202 33 33 SER H H 7.717 0.020 1 203 33 33 SER HA H 4.312 0.020 1 204 33 33 SER HB2 H 3.967 0.020 2 205 33 33 SER HB3 H 3.854 0.020 2 206 34 34 AIB H H 7.680 0.020 1 207 34 34 AIB HB11 H 1.569 0.020 1 208 34 34 AIB HB12 H 1.569 0.020 1 209 34 34 AIB HB13 H 1.569 0.020 1 210 34 34 AIB HB21 H 1.560 0.020 1 211 34 34 AIB HB22 H 1.560 0.020 1 212 34 34 AIB HB23 H 1.560 0.020 1 213 35 35 LYS H H 7.660 0.020 1 214 35 35 LYS HA H 4.778 0.020 1 215 35 35 LYS HB2 H 1.910 0.020 2 216 35 35 LYS HB3 H 1.754 0.020 2 217 35 35 LYS HG2 H 1.505 0.020 2 218 35 35 LYS HG3 H 1.540 0.020 2 219 35 35 LYS HD2 H 1.743 0.020 1 220 35 35 LYS HD3 H 1.743 0.020 1 221 35 35 LYS HE2 H 3.074 0.020 1 222 35 35 LYS HE3 H 3.074 0.020 1 223 36 36 PRO HB2 H 2.283 0.020 2 224 36 36 PRO HB3 H 1.919 0.020 2 225 36 36 PRO HG2 H 2.058 0.020 1 226 36 36 PRO HG3 H 2.058 0.020 1 227 36 36 PRO HD2 H 3.888 0.020 2 228 36 36 PRO HD3 H 3.683 0.020 2 229 38 38 PRO HA H 4.396 0.020 1 230 38 38 PRO HB2 H 2.236 0.020 2 231 38 38 PRO HB3 H 1.929 0.020 2 232 38 38 PRO HG2 H 1.983 0.020 1 233 38 38 PRO HG3 H 1.983 0.020 1 234 38 38 PRO HD2 H 3.497 0.020 2 235 38 38 PRO HD3 H 3.302 0.020 2 236 39 39 LYS H H 7.873 0.020 1 237 39 39 LYS HA H 4.272 0.020 1 238 39 39 LYS HB2 H 1.841 0.020 2 239 39 39 LYS HB3 H 1.747 0.020 2 240 39 39 LYS HG2 H 1.482 0.020 2 241 39 39 LYS HG3 H 1.428 0.020 2 242 39 39 LYS HD2 H 1.718 0.020 1 243 39 39 LYS HD3 H 1.718 0.020 1 244 39 39 LYS HE2 H 3.004 0.020 1 245 39 39 LYS HE3 H 3.004 0.020 1 stop_ save_