data_25177 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a De Novo Designed Peptide that Sequesters Toxic Heavy Metals ; _BMRB_accession_number 25177 _BMRB_flat_file_name bmr25177.str _Entry_type original _Submission_date 2014-08-28 _Accession_date 2014-08-28 _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 Plegaria Jefferson S. . 2 Zuiderweg Erik R.P. . 3 Stemmler Timothy L. . 4 Pecoraro Vincent L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 393 "13C chemical shifts" 298 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-27 update BMRB 'update entry citation' 2015-03-30 original author 'original release' stop_ _Original_release_date 2016-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Apoprotein Structure and Metal Binding Characterization of a De Novo Designed Peptide, alpha 3DIV, that Sequesters Toxic Heavy Metals ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25790102 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Plegaria Jefferson S. . 2 Zuiderweg Erik R.P. . 3 Stemmler Timothy L. . 4 Pecoraro Vincent L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2858 _Page_last 2873 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'De Novo Designed Peptide that Sequesters Toxic Heavy Metals' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8090.151 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MGSWAEFKQRLAAIKTRCQA LGGSEAECAAFEKEIAAFES ELQAYKGKGNPEVEALRKEA AAIRDECQAYRHN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 TRP 5 5 ALA 6 6 GLU 7 7 PHE 8 8 LYS 9 9 GLN 10 10 ARG 11 11 LEU 12 12 ALA 13 13 ALA 14 14 ILE 15 15 LYS 16 16 THR 17 17 ARG 18 18 CYS 19 19 GLN 20 20 ALA 21 21 LEU 22 22 GLY 23 23 GLY 24 24 SER 25 25 GLU 26 26 ALA 27 27 GLU 28 28 CYS 29 29 ALA 30 30 ALA 31 31 PHE 32 32 GLU 33 33 LYS 34 34 GLU 35 35 ILE 36 36 ALA 37 37 ALA 38 38 PHE 39 39 GLU 40 40 SER 41 41 GLU 42 42 LEU 43 43 GLN 44 44 ALA 45 45 TYR 46 46 LYS 47 47 GLY 48 48 LYS 49 49 GLY 50 50 ASN 51 51 PRO 52 52 GLU 53 53 VAL 54 54 GLU 55 55 ALA 56 56 LEU 57 57 ARG 58 58 LYS 59 59 GLU 60 60 ALA 61 61 ALA 62 62 ALA 63 63 ILE 64 64 ARG 65 65 ASP 66 66 GLU 67 67 CYS 68 68 GLN 69 69 ALA 70 70 TYR 71 71 ARG 72 72 HIS 73 73 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'E. coli' 469008 Bacteria . Escherichia coli BL21(DE3) 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 'recombinant technology' . Escherichia coli BL21(DE3) pET15B 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 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.5 % 'natural abundance' PMSF 0.05 mM 'natural abundance' TCEP 0.8 mM 'natural abundance' $entity 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.5 % 'natural abundance' PMSF 0.05 mM 'natural abundance' TCEP 0.8 mM 'natural abundance' $entity 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 100 . mM pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HNHA' '3D HCCH-COSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name entity _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 3 3 SER HA H 4.362 . 1 2 3 3 SER C C 176.187 . 1 3 3 3 SER CA C 55.064 . 1 4 3 3 SER CB C 61.154 . 1 5 4 4 TRP H H 8.287 . 1 6 4 4 TRP HA H 4.532 . 1 7 4 4 TRP HB2 H 3.318 . 2 8 4 4 TRP HB3 H 3.296 . 2 9 4 4 TRP HD1 H 7.001 . 1 10 4 4 TRP HE1 H 10.078 . 1 11 4 4 TRP HE3 H 7.238 . 1 12 4 4 TRP HZ2 H 7.223 . 1 13 4 4 TRP C C 177.481 . 1 14 4 4 TRP CA C 59.541 . 1 15 4 4 TRP CB C 29.557 . 1 16 4 4 TRP N N 122.487 . 1 17 4 4 TRP NE1 N 129.063 . 1 18 5 5 ALA H H 8.287 . 1 19 5 5 ALA HA H 3.882 . 1 20 5 5 ALA HB H 1.381 . 1 21 5 5 ALA C C 180.462 . 1 22 5 5 ALA CA C 55.398 . 1 23 5 5 ALA CB C 18.029 . 1 24 5 5 ALA N N 121.306 . 1 25 6 6 GLU H H 7.805 . 1 26 6 6 GLU HA H 4.062 . 1 27 6 6 GLU HB2 H 1.946 . 2 28 6 6 GLU HB3 H 1.946 . 2 29 6 6 GLU HG2 H 2.527 . 2 30 6 6 GLU HG3 H 2.177 . 2 31 6 6 GLU C C 179.425 . 1 32 6 6 GLU CA C 59.242 . 1 33 6 6 GLU CB C 29.217 . 1 34 6 6 GLU CG C 36.897 . 1 35 6 6 GLU N N 118.841 . 1 36 7 7 PHE H H 7.950 . 1 37 7 7 PHE HA H 4.365 . 1 38 7 7 PHE HB2 H 3.048 . 2 39 7 7 PHE HB3 H 3.048 . 2 40 7 7 PHE HD1 H 7.165 . 3 41 7 7 PHE HD2 H 7.165 . 3 42 7 7 PHE HE1 H 6.984 . 3 43 7 7 PHE HE2 H 6.984 . 3 44 7 7 PHE C C 178.168 . 1 45 7 7 PHE CA C 61.400 . 1 46 7 7 PHE CB C 39.174 . 1 47 7 7 PHE CD1 C 131.441 . 3 48 7 7 PHE CD2 C 131.441 . 3 49 7 7 PHE CE1 C 131.441 . 3 50 7 7 PHE CE2 C 131.441 . 3 51 7 7 PHE N N 120.314 . 1 52 8 8 LYS H H 8.214 . 1 53 8 8 LYS HA H 3.807 . 1 54 8 8 LYS HB2 H 1.798 . 2 55 8 8 LYS HB3 H 1.727 . 2 56 8 8 LYS HG2 H 1.363 . 2 57 8 8 LYS HG3 H 1.363 . 2 58 8 8 LYS HD2 H 1.753 . 2 59 8 8 LYS HD3 H 1.753 . 2 60 8 8 LYS HE2 H 2.950 . 2 61 8 8 LYS HE3 H 2.950 . 2 62 8 8 LYS C C 179.501 . 1 63 8 8 LYS CA C 60.102 . 1 64 8 8 LYS CB C 31.793 . 1 65 8 8 LYS CG C 24.683 . 1 66 8 8 LYS CD C 29.226 . 1 67 8 8 LYS CE C 42.084 . 1 68 8 8 LYS N N 119.370 . 1 69 9 9 GLN H H 7.859 . 1 70 9 9 GLN HA H 4.075 . 1 71 9 9 GLN HB2 H 2.140 . 2 72 9 9 GLN HB3 H 2.140 . 2 73 9 9 GLN HG2 H 2.398 . 2 74 9 9 GLN HG3 H 2.398 . 2 75 9 9 GLN C C 178.818 . 1 76 9 9 GLN CA C 58.598 . 1 77 9 9 GLN CB C 28.100 . 1 78 9 9 GLN CG C 34.019 . 1 79 9 9 GLN N N 120.219 . 1 80 10 10 ARG H H 8.135 . 1 81 10 10 ARG HA H 4.053 . 1 82 10 10 ARG HB2 H 2.006 . 2 83 10 10 ARG HB3 H 2.006 . 2 84 10 10 ARG HG2 H 1.608 . 2 85 10 10 ARG HG3 H 1.870 . 2 86 10 10 ARG HD2 H 3.245 . 2 87 10 10 ARG HD3 H 3.041 . 2 88 10 10 ARG C C 179.057 . 1 89 10 10 ARG CA C 59.075 . 1 90 10 10 ARG CB C 30.535 . 1 91 10 10 ARG CG C 26.994 . 1 92 10 10 ARG CD C 44.072 . 1 93 10 10 ARG N N 122.005 . 1 94 11 11 LEU H H 8.066 . 1 95 11 11 LEU HA H 3.641 . 1 96 11 11 LEU HB2 H 1.725 . 2 97 11 11 LEU HB3 H 1.410 . 2 98 11 11 LEU HG H 1.455 . 1 99 11 11 LEU HD1 H 0.688 . 2 100 11 11 LEU HD2 H 0.757 . 2 101 11 11 LEU C C 177.921 . 1 102 11 11 LEU CA C 57.226 . 1 103 11 11 LEU CB C 40.604 . 1 104 11 11 LEU CG C 26.297 . 1 105 11 11 LEU CD1 C 23.508 . 2 106 11 11 LEU CD2 C 26.026 . 2 107 11 11 LEU N N 120.796 . 1 108 12 12 ALA H H 7.670 . 1 109 12 12 ALA HA H 4.013 . 1 110 12 12 ALA HB H 1.455 . 1 111 12 12 ALA C C 180.299 . 1 112 12 12 ALA CA C 55.055 . 1 113 12 12 ALA CB C 17.431 . 1 114 12 12 ALA N N 121.596 . 1 115 13 13 ALA H H 7.601 . 1 116 13 13 ALA HA H 4.162 . 1 117 13 13 ALA HB H 1.509 . 1 118 13 13 ALA C C 180.732 . 1 119 13 13 ALA CA C 54.881 . 1 120 13 13 ALA CB C 17.816 . 1 121 13 13 ALA N N 121.486 . 1 122 14 14 ILE H H 7.843 . 1 123 14 14 ILE HA H 3.674 . 1 124 14 14 ILE HB H 1.912 . 1 125 14 14 ILE HG12 H 1.653 . 2 126 14 14 ILE HG13 H 1.653 . 2 127 14 14 ILE HG2 H 0.856 . 1 128 14 14 ILE HD1 H 0.472 . 1 129 14 14 ILE C C 177.883 . 1 130 14 14 ILE CA C 65.821 . 1 131 14 14 ILE CB C 38.078 . 1 132 14 14 ILE CG1 C 29.226 . 1 133 14 14 ILE CG2 C 18.278 . 1 134 14 14 ILE CD1 C 13.466 . 1 135 14 14 ILE N N 121.912 . 1 136 15 15 LYS H H 8.439 . 1 137 15 15 LYS HA H 3.837 . 1 138 15 15 LYS HB2 H 1.795 . 2 139 15 15 LYS HB3 H 1.795 . 2 140 15 15 LYS HG2 H 1.424 . 2 141 15 15 LYS HG3 H 1.424 . 2 142 15 15 LYS HD2 H 1.620 . 2 143 15 15 LYS HD3 H 1.620 . 2 144 15 15 LYS HE2 H 2.895 . 2 145 15 15 LYS HE3 H 2.895 . 2 146 15 15 LYS C C 178.896 . 1 147 15 15 LYS CA C 60.438 . 1 148 15 15 LYS CB C 32.117 . 1 149 15 15 LYS CG C 25.456 . 1 150 15 15 LYS CD C 29.582 . 1 151 15 15 LYS CE C 42.071 . 1 152 15 15 LYS N N 121.705 . 1 153 16 16 THR H H 7.936 . 1 154 16 16 THR HA H 3.919 . 1 155 16 16 THR HB H 4.200 . 1 156 16 16 THR HG2 H 1.221 . 1 157 16 16 THR C C 176.872 . 1 158 16 16 THR CA C 66.297 . 1 159 16 16 THR CB C 69.045 . 1 160 16 16 THR CG2 C 21.933 . 1 161 16 16 THR N N 115.218 . 1 162 17 17 ARG H H 7.781 . 1 163 17 17 ARG HA H 4.019 . 1 164 17 17 ARG HB2 H 1.965 . 2 165 17 17 ARG HB3 H 1.965 . 2 166 17 17 ARG HG2 H 1.727 . 2 167 17 17 ARG HG3 H 1.584 . 2 168 17 17 ARG HD2 H 3.196 . 2 169 17 17 ARG HD3 H 3.150 . 2 170 17 17 ARG C C 178.281 . 1 171 17 17 ARG CA C 58.970 . 1 172 17 17 ARG CB C 30.138 . 1 173 17 17 ARG CG C 28.077 . 1 174 17 17 ARG CD C 43.331 . 1 175 17 17 ARG N N 122.508 . 1 176 18 18 CYS H H 8.158 . 1 177 18 18 CYS HA H 3.474 . 1 178 18 18 CYS HB2 H 2.816 . 2 179 18 18 CYS HB3 H 2.975 . 2 180 18 18 CYS C C 176.151 . 1 181 18 18 CYS CA C 61.355 . 1 182 18 18 CYS CB C 26.572 . 1 183 18 18 CYS N N 119.296 . 1 184 19 19 GLN H H 7.523 . 1 185 19 19 GLN HA H 4.040 . 1 186 19 19 GLN HB2 H 2.140 . 2 187 19 19 GLN HB3 H 2.140 . 2 188 19 19 GLN HG2 H 2.494 . 2 189 19 19 GLN HG3 H 2.494 . 2 190 19 19 GLN C C 176.178 . 1 191 19 19 GLN CA C 57.379 . 1 192 19 19 GLN CB C 28.284 . 1 193 19 19 GLN CG C 34.216 . 1 194 19 19 GLN N N 116.825 . 1 195 20 20 ALA H H 7.322 . 1 196 20 20 ALA HA H 4.361 . 1 197 20 20 ALA HB H 1.356 . 1 198 20 20 ALA C C 177.491 . 1 199 20 20 ALA CA C 51.870 . 1 200 20 20 ALA CB C 19.191 . 1 201 20 20 ALA N N 121.265 . 1 202 21 21 LEU H H 7.200 . 1 203 21 21 LEU HA H 4.030 . 1 204 21 21 LEU HB2 H 1.549 . 2 205 21 21 LEU HB3 H 1.338 . 2 206 21 21 LEU HG H 1.667 . 1 207 21 21 LEU HD1 H 0.688 . 2 208 21 21 LEU HD2 H 0.700 . 2 209 21 21 LEU C C 177.889 . 1 210 21 21 LEU CA C 55.960 . 1 211 21 21 LEU CB C 42.488 . 1 212 21 21 LEU CG C 26.575 . 1 213 21 21 LEU CD1 C 23.508 . 2 214 21 21 LEU CD2 C 25.378 . 2 215 21 21 LEU N N 120.570 . 1 216 22 22 GLY H H 8.454 . 1 217 22 22 GLY HA2 H 4.029 . 2 218 22 22 GLY HA3 H 3.983 . 2 219 22 22 GLY C C 174.896 . 1 220 22 22 GLY CA C 45.562 . 1 221 22 22 GLY N N 109.881 . 1 222 23 23 GLY H H 7.759 . 1 223 23 23 GLY HA2 H 3.890 . 2 224 23 23 GLY HA3 H 3.890 . 2 225 23 23 GLY C C 174.347 . 1 226 23 23 GLY CA C 45.514 . 1 227 23 23 GLY N N 107.014 . 1 228 24 24 SER H H 8.096 . 1 229 24 24 SER HA H 4.519 . 1 230 24 24 SER HB2 H 3.991 . 2 231 24 24 SER HB3 H 3.991 . 2 232 24 24 SER C C 175.184 . 1 233 24 24 SER CA C 57.853 . 1 234 24 24 SER CB C 64.487 . 1 235 24 24 SER N N 116.572 . 1 236 25 25 GLU H H 9.042 . 1 237 25 25 GLU HA H 3.853 . 1 238 25 25 GLU HB2 H 1.957 . 2 239 25 25 GLU HB3 H 1.957 . 2 240 25 25 GLU HG2 H 2.115 . 2 241 25 25 GLU HG3 H 2.115 . 2 242 25 25 GLU C C 178.773 . 1 243 25 25 GLU CA C 59.974 . 1 244 25 25 GLU CB C 29.182 . 1 245 25 25 GLU CG C 36.738 . 1 246 25 25 GLU N N 126.083 . 1 247 26 26 ALA H H 8.514 . 1 248 26 26 ALA HA H 4.147 . 1 249 26 26 ALA HB H 1.398 . 1 250 26 26 ALA C C 180.987 . 1 251 26 26 ALA CA C 54.991 . 1 252 26 26 ALA CB C 18.099 . 1 253 26 26 ALA N N 121.614 . 1 254 27 27 GLU H H 7.757 . 1 255 27 27 GLU HA H 4.111 . 1 256 27 27 GLU HB2 H 2.087 . 2 257 27 27 GLU HB3 H 2.087 . 2 258 27 27 GLU HG2 H 2.281 . 2 259 27 27 GLU HG3 H 2.281 . 2 260 27 27 GLU C C 179.198 . 1 261 27 27 GLU CA C 58.826 . 1 262 27 27 GLU CB C 29.958 . 1 263 27 27 GLU CG C 36.938 . 1 264 27 27 GLU N N 119.564 . 1 265 28 28 CYS H H 8.145 . 1 266 28 28 CYS HA H 4.131 . 1 267 28 28 CYS HB2 H 2.971 . 2 268 28 28 CYS HB3 H 2.971 . 2 269 28 28 CYS C C 176.521 . 1 270 28 28 CYS CA C 63.711 . 1 271 28 28 CYS CB C 26.601 . 1 272 28 28 CYS N N 120.060 . 1 273 29 29 ALA H H 8.342 . 1 274 29 29 ALA HA H 4.210 . 1 275 29 29 ALA HB H 1.483 . 1 276 29 29 ALA C C 179.659 . 1 277 29 29 ALA CA C 54.894 . 1 278 29 29 ALA CB C 17.701 . 1 279 29 29 ALA N N 122.930 . 1 280 30 30 ALA H H 7.676 . 1 281 30 30 ALA HA H 4.225 . 1 282 30 30 ALA HB H 1.455 . 1 283 30 30 ALA C C 180.452 . 1 284 30 30 ALA CA C 54.960 . 1 285 30 30 ALA CB C 17.749 . 1 286 30 30 ALA N N 121.235 . 1 287 31 31 PHE H H 8.086 . 1 288 31 31 PHE HA H 4.341 . 1 289 31 31 PHE HB2 H 3.245 . 2 290 31 31 PHE HB3 H 3.245 . 2 291 31 31 PHE HD1 H 6.745 . 3 292 31 31 PHE HD2 H 6.745 . 3 293 31 31 PHE HE1 H 7.246 . 3 294 31 31 PHE HE2 H 7.246 . 3 295 31 31 PHE C C 177.355 . 1 296 31 31 PHE CA C 61.019 . 1 297 31 31 PHE CB C 39.314 . 1 298 31 31 PHE CD1 C 133.575 . 3 299 31 31 PHE CD2 C 133.575 . 3 300 31 31 PHE CE1 C 132.321 . 3 301 31 31 PHE CE2 C 132.321 . 3 302 31 31 PHE N N 121.297 . 1 303 32 32 GLU H H 8.417 . 1 304 32 32 GLU HA H 3.784 . 1 305 32 32 GLU HB2 H 2.091 . 2 306 32 32 GLU HB3 H 2.204 . 2 307 32 32 GLU HG2 H 2.469 . 2 308 32 32 GLU HG3 H 2.469 . 2 309 32 32 GLU C C 178.906 . 1 310 32 32 GLU CA C 59.944 . 1 311 32 32 GLU CB C 28.943 . 1 312 32 32 GLU CG C 36.694 . 1 313 32 32 GLU N N 119.861 . 1 314 33 33 LYS H H 7.491 . 1 315 33 33 LYS HA H 4.044 . 1 316 33 33 LYS HB2 H 1.917 . 2 317 33 33 LYS HB3 H 1.917 . 2 318 33 33 LYS HG2 H 1.408 . 2 319 33 33 LYS HG3 H 1.408 . 2 320 33 33 LYS HD2 H 1.620 . 2 321 33 33 LYS HD3 H 1.620 . 2 322 33 33 LYS C C 179.471 . 1 323 33 33 LYS CA C 59.397 . 1 324 33 33 LYS CB C 32.231 . 1 325 33 33 LYS CG C 25.419 . 1 326 33 33 LYS CD C 29.582 . 1 327 33 33 LYS CE C 42.246 . 1 328 33 33 LYS N N 118.133 . 1 329 34 34 GLU H H 7.699 . 1 330 34 34 GLU HA H 4.117 . 1 331 34 34 GLU HB2 H 2.063 . 2 332 34 34 GLU HB3 H 2.063 . 2 333 34 34 GLU HG2 H 2.302 . 2 334 34 34 GLU HG3 H 2.302 . 2 335 34 34 GLU C C 179.955 . 1 336 34 34 GLU CA C 59.516 . 1 337 34 34 GLU CB C 29.463 . 1 338 34 34 GLU CG C 36.228 . 1 339 34 34 GLU N N 121.763 . 1 340 35 35 ILE H H 8.120 . 1 341 35 35 ILE HA H 3.783 . 1 342 35 35 ILE HB H 1.665 . 1 343 35 35 ILE HG12 H 1.491 . 2 344 35 35 ILE HG13 H 1.491 . 2 345 35 35 ILE HG2 H 0.856 . 1 346 35 35 ILE HD1 H 0.696 . 1 347 35 35 ILE C C 177.219 . 1 348 35 35 ILE CA C 63.961 . 1 349 35 35 ILE CB C 37.656 . 1 350 35 35 ILE CG1 C 28.854 . 1 351 35 35 ILE CG2 C 18.278 . 1 352 35 35 ILE CD1 C 13.728 . 1 353 35 35 ILE N N 121.167 . 1 354 36 36 ALA H H 8.161 . 1 355 36 36 ALA HA H 4.346 . 1 356 36 36 ALA HB H 1.476 . 1 357 36 36 ALA C C 180.915 . 1 358 36 36 ALA CA C 55.004 . 1 359 36 36 ALA CB C 17.760 . 1 360 36 36 ALA N N 124.132 . 1 361 37 37 ALA H H 7.887 . 1 362 37 37 ALA HA H 4.190 . 1 363 37 37 ALA HB H 1.476 . 1 364 37 37 ALA C C 180.126 . 1 365 37 37 ALA CA C 55.040 . 1 366 37 37 ALA CB C 17.600 . 1 367 37 37 ALA N N 121.980 . 1 368 38 38 PHE H H 7.751 . 1 369 38 38 PHE HA H 4.193 . 1 370 38 38 PHE HB2 H 3.356 . 2 371 38 38 PHE HB3 H 3.143 . 2 372 38 38 PHE HD1 H 7.053 . 3 373 38 38 PHE HD2 H 7.053 . 3 374 38 38 PHE HE1 H 7.143 . 3 375 38 38 PHE HE2 H 7.143 . 3 376 38 38 PHE C C 177.044 . 1 377 38 38 PHE CA C 61.485 . 1 378 38 38 PHE CB C 39.077 . 1 379 38 38 PHE CD1 C 133.808 . 3 380 38 38 PHE CD2 C 133.808 . 3 381 38 38 PHE CE1 C 131.555 . 3 382 38 38 PHE CE2 C 131.555 . 3 383 38 38 PHE N N 121.517 . 1 384 39 39 GLU H H 8.746 . 1 385 39 39 GLU HA H 3.638 . 1 386 39 39 GLU HB2 H 2.291 . 2 387 39 39 GLU HB3 H 2.291 . 2 388 39 39 GLU HG2 H 2.550 . 2 389 39 39 GLU HG3 H 2.081 . 2 390 39 39 GLU C C 179.591 . 1 391 39 39 GLU CA C 60.421 . 1 392 39 39 GLU CB C 29.862 . 1 393 39 39 GLU CG C 37.828 . 1 394 39 39 GLU N N 118.815 . 1 395 40 40 SER H H 8.171 . 1 396 40 40 SER HA H 4.176 . 1 397 40 40 SER HB2 H 3.995 . 2 398 40 40 SER HB3 H 3.995 . 2 399 40 40 SER C C 177.354 . 1 400 40 40 SER CA C 61.771 . 1 401 40 40 SER CB C 62.786 . 1 402 40 40 SER N N 115.384 . 1 403 41 41 GLU H H 7.819 . 1 404 41 41 GLU HA H 4.073 . 1 405 41 41 GLU HB2 H 2.153 . 2 406 41 41 GLU HB3 H 2.153 . 2 407 41 41 GLU HG2 H 2.527 . 2 408 41 41 GLU HG3 H 2.527 . 2 409 41 41 GLU C C 179.360 . 1 410 41 41 GLU CA C 59.510 . 1 411 41 41 GLU CB C 29.521 . 1 412 41 41 GLU CG C 36.855 . 1 413 41 41 GLU N N 123.650 . 1 414 42 42 LEU H H 7.816 . 1 415 42 42 LEU HA H 3.767 . 1 416 42 42 LEU HB2 H 1.458 . 2 417 42 42 LEU HB3 H 1.352 . 2 418 42 42 LEU HG H 1.245 . 1 419 42 42 LEU HD1 H 0.291 . 2 420 42 42 LEU HD2 H 0.456 . 2 421 42 42 LEU C C 179.152 . 1 422 42 42 LEU CA C 56.964 . 1 423 42 42 LEU CB C 41.492 . 1 424 42 42 LEU CG C 25.441 . 1 425 42 42 LEU CD1 C 23.534 . 2 426 42 42 LEU CD2 C 25.260 . 2 427 42 42 LEU N N 119.352 . 1 428 43 43 GLN H H 7.785 . 1 429 43 43 GLN HA H 3.958 . 1 430 43 43 GLN HB2 H 2.140 . 2 431 43 43 GLN HB3 H 2.140 . 2 432 43 43 GLN HG2 H 2.470 . 2 433 43 43 GLN HG3 H 2.470 . 2 434 43 43 GLN C C 177.081 . 1 435 43 43 GLN CA C 58.165 . 1 436 43 43 GLN CB C 28.207 . 1 437 43 43 GLN CG C 33.852 . 1 438 43 43 GLN N N 118.423 . 1 439 44 44 ALA H H 7.380 . 1 440 44 44 ALA HA H 4.161 . 1 441 44 44 ALA HB H 1.366 . 1 442 44 44 ALA C C 177.823 . 1 443 44 44 ALA CA C 53.156 . 1 444 44 44 ALA CB C 18.425 . 1 445 44 44 ALA N N 120.300 . 1 446 45 45 TYR H H 7.438 . 1 447 45 45 TYR HA H 4.373 . 1 448 45 45 TYR HB2 H 3.026 . 2 449 45 45 TYR HB3 H 3.131 . 2 450 45 45 TYR HD1 H 7.128 . 3 451 45 45 TYR HD2 H 7.128 . 3 452 45 45 TYR HE1 H 7.013 . 3 453 45 45 TYR HE2 H 7.013 . 3 454 45 45 TYR C C 176.018 . 1 455 45 45 TYR CA C 58.749 . 1 456 45 45 TYR CB C 38.797 . 1 457 45 45 TYR CD1 C 133.850 . 3 458 45 45 TYR CD2 C 133.850 . 3 459 45 45 TYR CE1 C 117.511 . 3 460 45 45 TYR CE2 C 117.511 . 3 461 45 45 TYR N N 118.887 . 1 462 46 46 LYS H H 7.884 . 1 463 46 46 LYS HA H 4.186 . 1 464 46 46 LYS HB2 H 1.802 . 2 465 46 46 LYS HB3 H 1.802 . 2 466 46 46 LYS HG2 H 1.319 . 2 467 46 46 LYS HG3 H 1.319 . 2 468 46 46 LYS HD2 H 1.596 . 2 469 46 46 LYS HD3 H 1.596 . 2 470 46 46 LYS HE2 H 2.962 . 2 471 46 46 LYS HE3 H 2.962 . 2 472 46 46 LYS C C 176.900 . 1 473 46 46 LYS CA C 56.718 . 1 474 46 46 LYS CB C 32.774 . 1 475 46 46 LYS CG C 24.471 . 1 476 46 46 LYS CD C 29.062 . 1 477 46 46 LYS CE C 44.251 . 1 478 46 46 LYS N N 124.177 . 1 479 47 47 GLY H H 7.662 . 1 480 47 47 GLY HA2 H 4.189 . 2 481 47 47 GLY HA3 H 3.901 . 2 482 47 47 GLY C C 174.029 . 1 483 47 47 GLY CA C 45.597 . 1 484 47 47 GLY N N 109.590 . 1 485 48 48 LYS H H 8.049 . 1 486 48 48 LYS HA H 3.921 . 1 487 48 48 LYS HB2 H 1.802 . 2 488 48 48 LYS HB3 H 1.802 . 2 489 48 48 LYS HG2 H 1.319 . 2 490 48 48 LYS HG3 H 1.319 . 2 491 48 48 LYS HD2 H 1.596 . 2 492 48 48 LYS HD3 H 1.596 . 2 493 48 48 LYS C C 177.262 . 1 494 48 48 LYS CA C 56.345 . 1 495 48 48 LYS CB C 32.878 . 1 496 48 48 LYS CG C 24.471 . 1 497 48 48 LYS CD C 29.062 . 1 498 48 48 LYS N N 120.521 . 1 499 49 49 GLY H H 8.604 . 1 500 49 49 GLY HA2 H 4.320 . 2 501 49 49 GLY HA3 H 3.962 . 2 502 49 49 GLY C C 173.842 . 1 503 49 49 GLY CA C 45.585 . 1 504 49 49 GLY N N 110.678 . 1 505 50 50 ASN H H 8.045 . 1 506 50 50 ASN HA H 4.956 . 1 507 50 50 ASN HB2 H 2.794 . 2 508 50 50 ASN HB3 H 2.751 . 2 509 50 50 ASN C C 177.904 . 1 510 50 50 ASN CA C 51.649 . 1 511 50 50 ASN CB C 38.943 . 1 512 50 50 ASN N N 120.298 . 1 513 51 51 PRO HA H 4.272 . 1 514 51 51 PRO HB2 H 1.951 . 2 515 51 51 PRO HB3 H 2.315 . 2 516 51 51 PRO HG2 H 1.970 . 2 517 51 51 PRO HG3 H 1.576 . 2 518 51 51 PRO HD2 H 3.909 . 2 519 51 51 PRO HD3 H 3.823 . 2 520 51 51 PRO C C 178.931 . 1 521 51 51 PRO CA C 65.109 . 1 522 51 51 PRO CB C 31.834 . 1 523 51 51 PRO CG C 27.299 . 1 524 51 51 PRO CD C 50.878 . 1 525 52 52 GLU H H 8.344 . 1 526 52 52 GLU HA H 4.059 . 1 527 52 52 GLU HB2 H 1.636 . 2 528 52 52 GLU HB3 H 1.636 . 2 529 52 52 GLU HG2 H 2.096 . 2 530 52 52 GLU HG3 H 2.096 . 2 531 52 52 GLU C C 178.805 . 1 532 52 52 GLU CA C 59.173 . 1 533 52 52 GLU CB C 28.685 . 1 534 52 52 GLU CG C 36.586 . 1 535 52 52 GLU N N 119.291 . 1 536 53 53 VAL H H 7.304 . 1 537 53 53 VAL HA H 3.502 . 1 538 53 53 VAL HB H 1.975 . 1 539 53 53 VAL HG1 H 0.499 . 2 540 53 53 VAL HG2 H 0.798 . 2 541 53 53 VAL C C 177.587 . 1 542 53 53 VAL CA C 65.946 . 1 543 53 53 VAL CB C 31.475 . 1 544 53 53 VAL CG1 C 22.906 . 2 545 53 53 VAL CG2 C 21.302 . 2 546 53 53 VAL N N 120.013 . 1 547 54 54 GLU H H 7.820 . 1 548 54 54 GLU HA H 4.048 . 1 549 54 54 GLU HB2 H 1.987 . 2 550 54 54 GLU HB3 H 1.987 . 2 551 54 54 GLU HG2 H 2.283 . 2 552 54 54 GLU HG3 H 2.283 . 2 553 54 54 GLU C C 178.910 . 1 554 54 54 GLU CA C 58.857 . 1 555 54 54 GLU CB C 28.699 . 1 556 54 54 GLU CG C 35.728 . 1 557 54 54 GLU N N 119.848 . 1 558 55 55 ALA H H 7.701 . 1 559 55 55 ALA HA H 4.145 . 1 560 55 55 ALA HB H 1.509 . 1 561 55 55 ALA C C 180.920 . 1 562 55 55 ALA CA C 55.259 . 1 563 55 55 ALA CB C 17.800 . 1 564 55 55 ALA N N 121.463 . 1 565 56 56 LEU H H 7.656 . 1 566 56 56 LEU HA H 4.145 . 1 567 56 56 LEU HB2 H 2.056 . 2 568 56 56 LEU HB3 H 1.549 . 2 569 56 56 LEU HG H 1.970 . 1 570 56 56 LEU HD1 H 0.896 . 2 571 56 56 LEU HD2 H 0.896 . 2 572 56 56 LEU C C 178.721 . 1 573 56 56 LEU CA C 57.899 . 1 574 56 56 LEU CB C 42.198 . 1 575 56 56 LEU CG C 27.299 . 1 576 56 56 LEU CD1 C 24.576 . 2 577 56 56 LEU CD2 C 24.576 . 2 578 56 56 LEU N N 120.343 . 1 579 57 57 ARG H H 8.350 . 1 580 57 57 ARG HA H 3.821 . 1 581 57 57 ARG HB2 H 1.940 . 2 582 57 57 ARG HB3 H 1.940 . 2 583 57 57 ARG HG2 H 1.559 . 2 584 57 57 ARG HG3 H 1.796 . 2 585 57 57 ARG HD2 H 3.125 . 2 586 57 57 ARG HD3 H 3.125 . 2 587 57 57 ARG C C 179.667 . 1 588 57 57 ARG CA C 60.187 . 1 589 57 57 ARG CB C 29.185 . 1 590 57 57 ARG CG C 28.163 . 1 591 57 57 ARG CD C 41.905 . 1 592 57 57 ARG N N 119.950 . 1 593 58 58 LYS H H 7.989 . 1 594 58 58 LYS HA H 4.030 . 1 595 58 58 LYS HB2 H 1.917 . 2 596 58 58 LYS HB3 H 1.917 . 2 597 58 58 LYS HG2 H 1.403 . 2 598 58 58 LYS HG3 H 1.403 . 2 599 58 58 LYS HD2 H 1.599 . 2 600 58 58 LYS HD3 H 1.599 . 2 601 58 58 LYS C C 179.448 . 1 602 58 58 LYS CA C 59.578 . 1 603 58 58 LYS CB C 32.369 . 1 604 58 58 LYS CG C 25.661 . 1 605 58 58 LYS CD C 27.956 . 1 606 58 58 LYS CE C 42.246 . 1 607 58 58 LYS N N 120.501 . 1 608 59 59 GLU H H 7.891 . 1 609 59 59 GLU HA H 4.144 . 1 610 59 59 GLU HB2 H 2.100 . 2 611 59 59 GLU HB3 H 2.100 . 2 612 59 59 GLU HG2 H 2.372 . 2 613 59 59 GLU HG3 H 2.372 . 2 614 59 59 GLU C C 178.877 . 1 615 59 59 GLU CA C 59.419 . 1 616 59 59 GLU CB C 29.233 . 1 617 59 59 GLU CG C 36.269 . 1 618 60 60 ALA H H 8.480 . 1 619 60 60 ALA HA H 3.936 . 1 620 60 60 ALA HB H 1.513 . 1 621 60 60 ALA C C 178.379 . 1 622 60 60 ALA CA C 54.894 . 1 623 60 60 ALA CB C 17.528 . 1 624 60 60 ALA N N 122.069 . 1 625 61 61 ALA H H 7.702 . 1 626 61 61 ALA HA H 4.145 . 1 627 61 61 ALA HB H 1.509 . 1 628 61 61 ALA C C 178.579 . 1 629 61 61 ALA CA C 55.440 . 1 630 61 61 ALA CB C 18.166 . 1 631 61 61 ALA N N 121.446 . 1 632 62 62 ALA H H 7.818 . 1 633 62 62 ALA HA H 4.032 . 1 634 62 62 ALA HB H 1.494 . 1 635 62 62 ALA C C 180.829 . 1 636 62 62 ALA CA C 54.795 . 1 637 62 62 ALA CB C 17.672 . 1 638 62 62 ALA N N 119.705 . 1 639 63 63 ILE H H 7.876 . 1 640 63 63 ILE HA H 3.851 . 1 641 63 63 ILE HB H 1.954 . 1 642 63 63 ILE HG12 H 1.061 . 2 643 63 63 ILE HG13 H 1.061 . 2 644 63 63 ILE HG2 H 0.993 . 1 645 63 63 ILE HD1 H 0.797 . 1 646 63 63 ILE C C 178.076 . 1 647 63 63 ILE CA C 64.688 . 1 648 63 63 ILE CB C 37.955 . 1 649 63 63 ILE CG1 C 29.126 . 1 650 63 63 ILE CG2 C 18.094 . 1 651 63 63 ILE CD1 C 14.807 . 1 652 63 63 ILE N N 121.021 . 1 653 64 64 ARG H H 8.023 . 1 654 64 64 ARG HA H 3.891 . 1 655 64 64 ARG HB2 H 1.858 . 2 656 64 64 ARG HB3 H 2.063 . 2 657 64 64 ARG HG2 H 1.585 . 2 658 64 64 ARG HG3 H 1.714 . 2 659 64 64 ARG HD2 H 3.150 . 2 660 64 64 ARG HD3 H 3.150 . 2 661 64 64 ARG C C 178.617 . 1 662 64 64 ARG CA C 60.327 . 1 663 64 64 ARG CB C 29.322 . 1 664 64 64 ARG CG C 28.683 . 1 665 64 64 ARG CD C 43.392 . 1 666 64 64 ARG N N 121.460 . 1 667 65 65 ASP H H 8.046 . 1 668 65 65 ASP HA H 4.385 . 1 669 65 65 ASP HB2 H 2.662 . 2 670 65 65 ASP HB3 H 2.763 . 2 671 65 65 ASP C C 178.827 . 1 672 65 65 ASP CA C 57.313 . 1 673 65 65 ASP CB C 40.363 . 1 674 65 65 ASP N N 119.343 . 1 675 66 66 GLU H H 7.931 . 1 676 66 66 GLU HA H 4.038 . 1 677 66 66 GLU HB2 H 2.153 . 2 678 66 66 GLU HB3 H 2.153 . 2 679 66 66 GLU HG2 H 2.338 . 2 680 66 66 GLU HG3 H 2.338 . 2 681 66 66 GLU C C 178.410 . 1 682 66 66 GLU CA C 58.893 . 1 683 66 66 GLU CB C 29.476 . 1 684 66 66 GLU CG C 36.379 . 1 685 66 66 GLU N N 121.291 . 1 686 67 67 CYS H H 8.009 . 1 687 67 67 CYS HA H 4.199 . 1 688 67 67 CYS HB2 H 3.035 . 2 689 67 67 CYS HB3 H 3.035 . 2 690 67 67 CYS C C 176.095 . 1 691 67 67 CYS CA C 61.485 . 1 692 67 67 CYS CB C 27.011 . 1 693 67 67 CYS N N 117.825 . 1 694 68 68 GLN H H 7.906 . 1 695 68 68 GLN HA H 4.117 . 1 696 68 68 GLN HB2 H 2.140 . 2 697 68 68 GLN HB3 H 2.140 . 2 698 68 68 GLN HG2 H 2.470 . 2 699 68 68 GLN HG3 H 2.470 . 2 700 68 68 GLN C C 177.110 . 1 701 68 68 GLN CA C 57.454 . 1 702 68 68 GLN CB C 28.348 . 1 703 68 68 GLN CG C 33.852 . 1 704 68 68 GLN N N 118.847 . 1 705 69 69 ALA H H 7.648 . 1 706 69 69 ALA HA H 4.103 . 1 707 69 69 ALA HB H 1.301 . 1 708 69 69 ALA C C 178.367 . 1 709 69 69 ALA CA C 53.682 . 1 710 69 69 ALA CB C 18.196 . 1 711 69 69 ALA N N 122.260 . 1 712 70 70 TYR H H 7.541 . 1 713 70 70 TYR HA H 4.410 . 1 714 70 70 TYR HB2 H 2.988 . 2 715 70 70 TYR HB3 H 3.077 . 2 716 70 70 TYR HD1 H 7.127 . 3 717 70 70 TYR HD2 H 7.127 . 3 718 70 70 TYR HE1 H 7.003 . 3 719 70 70 TYR HE2 H 7.003 . 3 720 70 70 TYR C C 176.061 . 1 721 70 70 TYR CA C 58.456 . 1 722 70 70 TYR CB C 38.211 . 1 723 70 70 TYR CD1 C 133.555 . 3 724 70 70 TYR CD2 C 133.555 . 3 725 70 70 TYR CE1 C 117.562 . 3 726 70 70 TYR CE2 C 117.562 . 3 727 70 70 TYR N N 117.039 . 1 728 71 71 ARG H H 7.541 . 1 729 71 71 ARG HA H 4.244 . 1 730 71 71 ARG HB2 H 1.782 . 2 731 71 71 ARG HB3 H 1.716 . 2 732 71 71 ARG HG2 H 1.550 . 2 733 71 71 ARG HG3 H 1.550 . 2 734 71 71 ARG HD2 H 3.150 . 2 735 71 71 ARG HD3 H 3.150 . 2 736 71 71 ARG C C 175.759 . 1 737 71 71 ARG CA C 56.020 . 1 738 71 71 ARG CB C 30.629 . 1 739 71 71 ARG CG C 27.169 . 1 740 71 71 ARG CD C 43.392 . 1 741 71 71 ARG N N 120.503 . 1 742 72 72 HIS H H 8.126 . 1 743 72 72 HIS HA H 4.664 . 1 744 72 72 HIS HB2 H 3.129 . 2 745 72 72 HIS HB3 H 3.233 . 2 746 72 72 HIS HD2 H 7.155 . 1 747 72 72 HIS HE1 H 8.057 . 1 748 72 72 HIS C C 173.738 . 1 749 72 72 HIS CA C 55.393 . 1 750 72 72 HIS CB C 29.761 . 1 751 72 72 HIS CE1 C 137.693 . 1 752 72 72 HIS N N 120.119 . 1 753 73 73 ASN H H 8.067 . 1 754 73 73 ASN HA H 4.466 . 1 755 73 73 ASN HB2 H 2.768 . 2 756 73 73 ASN HB3 H 2.663 . 2 757 73 73 ASN C C 179.665 . 1 758 73 73 ASN CA C 54.771 . 1 759 73 73 ASN CB C 40.180 . 1 760 73 73 ASN N N 125.879 . 1 stop_ save_