data_17291 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A novel design concept: New Y-receptor agonists with increased membrane recruitment, Y2 affinity and selectivity ; _BMRB_accession_number 17291 _BMRB_flat_file_name bmr17291.str _Entry_type original _Submission_date 2010-11-11 _Accession_date 2010-11-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of a (3-36)PYY mutant for improved membrane-binding affinity and improved Y2 receptor binding in presence of a membrane model (DPC)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pedersen Soren L . 2 Jurt Simon . . 3 Zerbe Oliver . . 4 Jensen Knud J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 279 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 original author . stop_ _Original_release_date 2014-03-04 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Improving membrane binding as a design strategy for amphipathic peptide hormones: 2-helix variants of PYY3-36' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22865741 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pedersen Soren . . 2 Bhatia Vikrram . . 3 Jurt Simon . . 4 Pedersen Maria . . 5 Stamou Dimitrios . . 6 Zerbe Oliver . . 7 Holst Brigitte . . 8 Vrang Niels . . 9 Jensen Knud . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 18 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 579 _Page_last 587 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PYY _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PYY $PYY stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PYY _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5104.971 _Mol_thiol_state 'not present' loop_ _Biological_function 'designed peptide with GPCR subtype specificity' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; YLERELKKLERELKKLSPEE LNRYYASLRHYLNLVTRQRY ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 LEU 3 GLU 4 ARG 5 GLU 6 LEU 7 LYS 8 LYS 9 LEU 10 GLU 11 ARG 12 GLU 13 LEU 14 LYS 15 LYS 16 LEU 17 SER 18 PRO 19 GLU 20 GLU 21 LEU 22 ASN 23 ARG 24 TYR 25 TYR 26 ALA 27 SER 28 LEU 29 ARG 30 HIS 31 TYR 32 LEU 33 ASN 34 LEU 35 VAL 36 THR 37 ARG 38 GLN 39 ARG 40 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L60 "A Novel Design Concept: New Y-Receptor Agonists With Increased Membrane Recruitment, Y2 Affinity And Selectivity" 100.00 41 100.00 100.00 1.38e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $PYY . . . . . . 'from solid-phase peptide synthesis' 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 $PYY 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PYY 1 mM 'natural abundance' DPC 300 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bartels C, Xia TH, Billeter M, Guentert P, Wuethrich K' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 pH pressure 1 . atm temperature 310 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 water H 1 protons ppm 4.63 internal direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PYY _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 TYR HA H 4.166 0.020 1 2 1 1 TYR HB2 H 3.061 0.020 1 3 1 1 TYR HB3 H 3.061 0.020 1 4 1 1 TYR HD1 H 7.102 0.020 1 5 1 1 TYR HD2 H 7.102 0.020 1 6 1 1 TYR HE1 H 6.796 0.020 1 7 1 1 TYR HE2 H 6.796 0.020 1 8 2 2 LEU H H 8.299 0.020 1 9 2 2 LEU HA H 4.143 0.020 1 10 2 2 LEU HB2 H 1.694 0.020 2 11 2 2 LEU HB3 H 1.861 0.020 2 12 2 2 LEU HG H 1.513 0.020 1 13 2 2 LEU HD1 H 0.819 0.020 2 14 2 2 LEU HD2 H 0.869 0.020 2 15 3 3 GLU H H 9.166 0.020 1 16 3 3 GLU HA H 3.832 0.020 1 17 3 3 GLU HB2 H 1.945 0.020 2 18 3 3 GLU HB3 H 2.042 0.020 2 19 3 3 GLU HG2 H 2.294 0.020 2 20 3 3 GLU HG3 H 2.359 0.020 2 21 4 4 ARG H H 8.300 0.020 1 22 4 4 ARG HA H 3.966 0.020 1 23 4 4 ARG HB2 H 1.759 0.020 2 24 4 4 ARG HB3 H 1.814 0.020 2 25 4 4 ARG HG2 H 1.497 0.020 2 26 4 4 ARG HG3 H 1.676 0.020 2 27 4 4 ARG HD2 H 3.174 0.020 1 28 4 4 ARG HD3 H 3.174 0.020 1 29 5 5 GLU H H 8.298 0.020 1 30 5 5 GLU HA H 3.988 0.020 1 31 5 5 GLU HB2 H 2.084 0.020 2 32 5 5 GLU HB3 H 2.198 0.020 2 33 5 5 GLU HG2 H 2.363 0.020 1 34 5 5 GLU HG3 H 2.363 0.020 1 35 6 6 LEU H H 8.511 0.020 1 36 6 6 LEU HA H 3.993 0.020 1 37 6 6 LEU HB2 H 1.764 0.020 1 38 6 6 LEU HB3 H 1.764 0.020 1 39 6 6 LEU HG H 1.572 0.020 1 40 6 6 LEU HD1 H 0.837 0.020 2 41 6 6 LEU HD2 H 0.878 0.020 2 42 7 7 LYS H H 7.795 0.020 1 43 7 7 LYS HA H 4.023 0.020 1 44 7 7 LYS HB2 H 1.811 0.020 2 45 7 7 LYS HB3 H 1.878 0.020 2 46 7 7 LYS HG2 H 1.460 0.020 2 47 7 7 LYS HG3 H 1.570 0.020 2 48 7 7 LYS HD2 H 1.651 0.020 1 49 7 7 LYS HD3 H 1.651 0.020 1 50 7 7 LYS HE2 H 2.904 0.020 1 51 7 7 LYS HE3 H 2.904 0.020 1 52 8 8 LYS H H 7.518 0.020 1 53 8 8 LYS HA H 3.979 0.020 1 54 8 8 LYS HB2 H 1.927 0.020 1 55 8 8 LYS HB3 H 1.927 0.020 1 56 8 8 LYS HG2 H 1.354 0.020 2 57 8 8 LYS HG3 H 1.553 0.020 2 58 8 8 LYS HD2 H 1.675 0.020 1 59 8 8 LYS HD3 H 1.675 0.020 1 60 8 8 LYS HE2 H 2.848 0.020 1 61 8 8 LYS HE3 H 2.848 0.020 1 62 9 9 LEU H H 8.007 0.020 1 63 9 9 LEU HA H 3.959 0.020 1 64 9 9 LEU HB2 H 1.691 0.020 2 65 9 9 LEU HB3 H 1.780 0.020 2 66 9 9 LEU HD1 H 0.835 0.020 2 67 9 9 LEU HD2 H 0.867 0.020 2 68 10 10 GLU H H 8.419 0.020 1 69 10 10 GLU HA H 3.723 0.020 1 70 10 10 GLU HB2 H 2.138 0.020 1 71 10 10 GLU HB3 H 2.138 0.020 1 72 10 10 GLU HG2 H 2.185 0.020 2 73 10 10 GLU HG3 H 2.427 0.020 2 74 11 11 ARG H H 7.688 0.020 1 75 11 11 ARG HA H 3.908 0.020 1 76 11 11 ARG HB2 H 1.943 0.020 1 77 11 11 ARG HB3 H 1.943 0.020 1 78 11 11 ARG HG2 H 1.562 0.020 2 79 11 11 ARG HG3 H 1.782 0.020 2 80 11 11 ARG HD2 H 3.172 0.020 1 81 11 11 ARG HD3 H 3.172 0.020 1 82 11 11 ARG HE H 7.302 0.020 1 83 12 12 GLU H H 7.769 0.020 1 84 12 12 GLU HA H 4.110 0.020 1 85 12 12 GLU HB2 H 2.041 0.020 2 86 12 12 GLU HB3 H 2.087 0.020 2 87 12 12 GLU HG2 H 2.262 0.020 2 88 12 12 GLU HG3 H 2.476 0.020 2 89 13 13 LEU H H 8.269 0.020 1 90 13 13 LEU HA H 3.982 0.020 1 91 13 13 LEU HB2 H 1.823 0.020 1 92 13 13 LEU HB3 H 1.823 0.020 1 93 13 13 LEU HG H 1.493 0.020 1 94 13 13 LEU HD1 H 0.800 0.020 2 95 13 13 LEU HD2 H 0.822 0.020 2 96 14 14 LYS H H 7.540 0.020 1 97 14 14 LYS HA H 4.059 0.020 1 98 14 14 LYS HB2 H 1.829 0.020 2 99 14 14 LYS HB3 H 1.917 0.020 2 100 14 14 LYS HG2 H 1.479 0.020 1 101 14 14 LYS HG3 H 1.479 0.020 1 102 14 14 LYS HD2 H 1.644 0.020 1 103 14 14 LYS HD3 H 1.644 0.020 1 104 15 15 LYS H H 7.336 0.020 1 105 15 15 LYS HA H 4.193 0.020 1 106 15 15 LYS HB2 H 1.918 0.020 1 107 15 15 LYS HB3 H 1.918 0.020 1 108 15 15 LYS HG2 H 1.422 0.020 1 109 15 15 LYS HG3 H 1.422 0.020 1 110 15 15 LYS HD2 H 1.608 0.020 2 111 15 15 LYS HD3 H 1.676 0.020 2 112 16 16 LEU H H 7.281 0.020 1 113 16 16 LEU HA H 4.390 0.020 1 114 16 16 LEU HB2 H 1.910 0.020 1 115 16 16 LEU HB3 H 1.910 0.020 1 116 16 16 LEU HG H 1.428 0.020 1 117 16 16 LEU HD1 H 0.892 0.020 2 118 16 16 LEU HD2 H 0.931 0.020 2 119 17 17 SER H H 8.716 0.020 1 120 17 17 SER HA H 4.739 0.020 1 121 17 17 SER HB2 H 3.993 0.020 2 122 17 17 SER HB3 H 4.333 0.020 2 123 18 18 PRO HA H 4.161 0.020 1 124 18 18 PRO HB2 H 1.928 0.020 2 125 18 18 PRO HB3 H 2.359 0.020 2 126 18 18 PRO HG2 H 1.998 0.020 2 127 18 18 PRO HG3 H 2.206 0.020 2 128 18 18 PRO HD2 H 3.914 0.020 1 129 18 18 PRO HD3 H 3.914 0.020 1 130 19 19 GLU H H 8.447 0.020 1 131 19 19 GLU HA H 4.026 0.020 1 132 19 19 GLU HB2 H 1.914 0.020 2 133 19 19 GLU HB3 H 2.025 0.020 2 134 19 19 GLU HG2 H 2.257 0.020 2 135 19 19 GLU HG3 H 2.334 0.020 2 136 20 20 GLU H H 7.708 0.020 1 137 20 20 GLU HA H 3.888 0.020 1 138 20 20 GLU HB2 H 2.266 0.020 1 139 20 20 GLU HB3 H 2.266 0.020 1 140 20 20 GLU HG2 H 1.910 0.020 1 141 20 20 GLU HG3 H 1.910 0.020 1 142 21 21 LEU H H 8.224 0.020 1 143 21 21 LEU HA H 3.958 0.020 1 144 21 21 LEU HB2 H 1.627 0.020 2 145 21 21 LEU HB3 H 1.740 0.020 2 146 21 21 LEU HG H 1.531 0.020 1 147 21 21 LEU HD1 H 0.862 0.020 2 148 21 21 LEU HD2 H 0.887 0.020 2 149 22 22 ASN H H 8.208 0.020 1 150 22 22 ASN HA H 4.437 0.020 1 151 22 22 ASN HB2 H 2.756 0.020 2 152 22 22 ASN HB3 H 2.841 0.020 2 153 22 22 ASN HD21 H 6.764 0.020 2 154 22 22 ASN HD22 H 7.475 0.020 2 155 23 23 ARG H H 7.748 0.020 1 156 23 23 ARG HA H 4.099 0.020 1 157 23 23 ARG HB2 H 1.800 0.020 2 158 23 23 ARG HB3 H 1.855 0.020 2 159 23 23 ARG HG2 H 1.431 0.020 2 160 23 23 ARG HG3 H 1.658 0.020 2 161 23 23 ARG HD2 H 3.081 0.020 1 162 23 23 ARG HD3 H 3.081 0.020 1 163 23 23 ARG HE H 7.399 0.020 1 164 24 24 TYR H H 8.290 0.020 1 165 24 24 TYR HA H 4.429 0.020 1 166 24 24 TYR HB2 H 2.998 0.020 2 167 24 24 TYR HB3 H 3.075 0.020 2 168 24 24 TYR HD1 H 6.990 0.020 1 169 24 24 TYR HD2 H 6.990 0.020 1 170 24 24 TYR HE1 H 6.744 0.020 1 171 24 24 TYR HE2 H 6.744 0.020 1 172 25 25 TYR H H 8.684 0.020 1 173 25 25 TYR HA H 4.261 0.020 1 174 25 25 TYR HB2 H 3.165 0.020 2 175 25 25 TYR HB3 H 3.207 0.020 2 176 25 25 TYR HD1 H 7.047 0.020 1 177 25 25 TYR HD2 H 7.047 0.020 1 178 25 25 TYR HE1 H 6.717 0.020 1 179 25 25 TYR HE2 H 6.717 0.020 1 180 26 26 ALA H H 8.214 0.020 1 181 26 26 ALA HA H 3.893 0.020 1 182 26 26 ALA HB H 1.499 0.020 1 183 27 27 SER H H 8.074 0.020 1 184 27 27 SER HA H 4.252 0.020 1 185 27 27 SER HB2 H 3.957 0.020 2 186 27 27 SER HB3 H 4.128 0.020 2 187 28 28 LEU H H 8.356 0.020 1 188 28 28 LEU HA H 4.117 0.020 1 189 28 28 LEU HB2 H 1.744 0.020 2 190 28 28 LEU HB3 H 1.865 0.020 2 191 28 28 LEU HG H 1.805 0.020 1 192 28 28 LEU HD1 H 0.930 0.020 1 193 28 28 LEU HD2 H 0.930 0.020 1 194 29 29 ARG H H 8.374 0.020 1 195 29 29 ARG HA H 3.734 0.020 1 196 29 29 ARG HB2 H 1.649 0.020 2 197 29 29 ARG HB3 H 1.787 0.020 2 198 29 29 ARG HG2 H 1.357 0.020 2 199 29 29 ARG HG3 H 1.505 0.020 2 200 29 29 ARG HD2 H 2.987 0.020 1 201 29 29 ARG HD3 H 2.987 0.020 1 202 29 29 ARG HE H 7.298 0.020 1 203 30 30 HIS H H 7.902 0.020 1 204 30 30 HIS HA H 4.319 0.020 1 205 30 30 HIS HB2 H 3.207 0.020 2 206 30 30 HIS HB3 H 3.357 0.020 2 207 30 30 HIS HD2 H 6.319 0.020 1 208 30 30 HIS HE1 H 8.405 0.020 1 209 31 31 TYR H H 8.149 0.020 1 210 31 31 TYR HA H 4.110 0.020 1 211 31 31 TYR HB2 H 2.953 0.020 2 212 31 31 TYR HB3 H 3.005 0.020 2 213 31 31 TYR HD1 H 7.059 0.020 1 214 31 31 TYR HD2 H 7.059 0.020 1 215 31 31 TYR HE1 H 6.812 0.020 1 216 31 31 TYR HE2 H 6.812 0.020 1 217 32 32 LEU H H 8.524 0.020 1 218 32 32 LEU HA H 4.032 0.020 1 219 32 32 LEU HB2 H 1.777 0.020 1 220 32 32 LEU HB3 H 1.777 0.020 1 221 32 32 LEU HG H 1.583 0.020 1 222 32 32 LEU HD1 H 0.836 0.020 1 223 32 32 LEU HD2 H 0.836 0.020 1 224 33 33 ASN H H 8.003 0.020 1 225 33 33 ASN HA H 4.375 0.020 1 226 33 33 ASN HB2 H 2.753 0.020 2 227 33 33 ASN HB3 H 2.869 0.020 2 228 33 33 ASN HD21 H 6.875 0.020 2 229 33 33 ASN HD22 H 7.519 0.020 2 230 34 34 LEU H H 7.596 0.020 1 231 34 34 LEU HA H 4.020 0.020 1 232 34 34 LEU HB2 H 1.821 0.020 1 233 34 34 LEU HB3 H 1.821 0.020 1 234 34 34 LEU HG H 1.558 0.020 1 235 34 34 LEU HD1 H 0.788 0.020 1 236 34 34 LEU HD2 H 0.788 0.020 1 237 35 35 VAL H H 7.852 0.020 1 238 35 35 VAL HA H 3.892 0.020 1 239 35 35 VAL HB H 2.217 0.020 1 240 35 35 VAL HG1 H 0.928 0.020 2 241 35 35 VAL HG2 H 1.016 0.020 2 242 36 36 THR H H 7.771 0.020 1 243 36 36 THR HA H 4.212 0.020 1 244 36 36 THR HB H 4.357 0.020 1 245 36 36 THR HG2 H 1.255 0.020 1 246 37 37 ARG H H 7.946 0.020 1 247 37 37 ARG HA H 4.120 0.020 1 248 37 37 ARG HB2 H 1.872 0.020 1 249 37 37 ARG HB3 H 1.872 0.020 1 250 37 37 ARG HG2 H 1.662 0.020 1 251 37 37 ARG HG3 H 1.662 0.020 1 252 37 37 ARG HD2 H 3.130 0.020 1 253 37 37 ARG HD3 H 3.130 0.020 1 254 37 37 ARG HE H 7.260 0.020 1 255 38 38 GLN H H 8.005 0.020 1 256 38 38 GLN HA H 4.078 0.020 1 257 38 38 GLN HB2 H 2.048 0.020 1 258 38 38 GLN HB3 H 2.048 0.020 1 259 38 38 GLN HG2 H 2.302 0.020 1 260 38 38 GLN HG3 H 2.302 0.020 1 261 38 38 GLN HE21 H 6.753 0.020 2 262 38 38 GLN HE22 H 7.408 0.020 2 263 39 39 ARG H H 7.855 0.020 1 264 39 39 ARG HA H 4.107 0.020 1 265 39 39 ARG HB2 H 1.593 0.020 1 266 39 39 ARG HB3 H 1.593 0.020 1 267 39 39 ARG HG2 H 1.324 0.020 2 268 39 39 ARG HG3 H 1.409 0.020 2 269 39 39 ARG HD2 H 3.026 0.020 1 270 39 39 ARG HD3 H 3.026 0.020 1 271 39 39 ARG HE H 7.324 0.020 1 272 40 40 TYR H H 7.919 0.020 1 273 40 40 TYR HA H 4.489 0.020 1 274 40 40 TYR HB2 H 2.776 0.020 2 275 40 40 TYR HB3 H 3.081 0.020 2 276 40 40 TYR HD1 H 7.073 0.020 1 277 40 40 TYR HD2 H 7.073 0.020 1 278 40 40 TYR HE1 H 6.745 0.020 1 279 40 40 TYR HE2 H 6.745 0.020 1 stop_ save_