data_19585 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a computational designed dimer based on the engrailed homeodomain structure ; _BMRB_accession_number 19585 _BMRB_flat_file_name bmr19585.str _Entry_type original _Submission_date 2013-10-26 _Accession_date 2013-10-26 _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 Mou Yun . . 2 Huang Po-Ssu . . 3 Hsu Fang-Ciao . . 4 Huang Shing-Jong . . 5 Mayo Stephen L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 374 "13C chemical shifts" 260 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-07 original author . stop_ _Original_release_date 2015-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Computational design and experimental verification of a symmetric homodimer' _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 Mou Yun . . 2 Huang Po-Ssu . . 3 Hsu Fang-Ciao . . 4 Huang Shing-Jong . . 5 Mayo Stephen L. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'computational designed dimer based on the engrailed homeodomain structure' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $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 8446.623 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MEKRPRTEFSEEQKKALDLA FYFDRRLTPEWRRYLSQRLG LNEEQIERWFRRKEQQIGWS HPQFEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LYS 4 ARG 5 PRO 6 ARG 7 THR 8 GLU 9 PHE 10 SER 11 GLU 12 GLU 13 GLN 14 LYS 15 LYS 16 ALA 17 LEU 18 ASP 19 LEU 20 ALA 21 PHE 22 TYR 23 PHE 24 ASP 25 ARG 26 ARG 27 LEU 28 THR 29 PRO 30 GLU 31 TRP 32 ARG 33 ARG 34 TYR 35 LEU 36 SER 37 GLN 38 ARG 39 LEU 40 GLY 41 LEU 42 ASN 43 GLU 44 GLU 45 GLN 46 ILE 47 GLU 48 ARG 49 TRP 50 PHE 51 ARG 52 ARG 53 LYS 54 GLU 55 GLN 56 GLN 57 ILE 58 GLY 59 TRP 60 SER 61 HIS 62 PRO 63 GLN 64 PHE 65 GLU 66 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MG4 "Computational Design And Experimental Verification Of A Symmetric Protein Homodimer" 100.00 66 100.00 100.00 2.83e-38 PDB 4NDL "Computational Design And Experimental Verification Of A Symmetric Homodimer" 77.27 72 100.00 100.00 6.54e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 . pET11a 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 $entity 1.9 mg/mL '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.1 . M pH 4.5 . pH pressure 1 . atm temperature 310 . 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 DSS H 1 'methyl protons' ppm 0.0 external 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-COSY' '3D HCACO' 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 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 MET HA H 4.139 0.003 . 2 1 1 MET HB3 H 2.151 0.000 . 3 1 1 MET C C 172.003 0.003 . 4 1 1 MET CA C 54.770 0.044 . 5 1 1 MET CB C 32.556 0.072 . 6 1 1 MET CG C 30.427 0.000 . 7 2 2 GLU H H 8.763 0.003 . 8 2 2 GLU HA H 4.370 0.010 . 9 2 2 GLU HB2 H 2.029 0.008 . 10 2 2 GLU HB3 H 1.930 0.009 . 11 2 2 GLU HG3 H 2.287 0.022 . 12 2 2 GLU C C 175.591 0.057 . 13 2 2 GLU CA C 55.941 0.034 . 14 2 2 GLU CB C 30.008 0.070 . 15 2 2 GLU CG C 35.425 0.047 . 16 2 2 GLU N N 124.541 0.010 . 17 3 3 LYS H H 8.455 0.002 . 18 3 3 LYS HA H 4.289 0.005 . 19 3 3 LYS HB2 H 1.726 0.013 . 20 3 3 LYS HB3 H 1.775 0.020 . 21 3 3 LYS HG2 H 1.444 0.006 . 22 3 3 LYS HG3 H 1.376 0.006 . 23 3 3 LYS HD3 H 1.664 0.011 . 24 3 3 LYS HE2 H 2.974 0.007 . 25 3 3 LYS HE3 H 2.994 0.000 . 26 3 3 LYS C C 176.040 0.019 . 27 3 3 LYS CA C 55.997 0.041 . 28 3 3 LYS CB C 32.657 0.050 . 29 3 3 LYS CG C 24.414 0.048 . 30 3 3 LYS CD C 28.833 0.037 . 31 3 3 LYS CE C 41.845 0.040 . 32 3 3 LYS N N 123.564 0.024 . 33 4 4 ARG H H 8.294 0.003 . 34 4 4 ARG HA H 4.623 0.008 . 35 4 4 ARG HB2 H 1.829 0.016 . 36 4 4 ARG HB3 H 1.700 0.010 . 37 4 4 ARG HG3 H 1.661 0.007 . 38 4 4 ARG HD3 H 3.197 0.003 . 39 4 4 ARG C C 174.021 0.005 . 40 4 4 ARG CA C 53.459 0.040 . 41 4 4 ARG CB C 29.919 0.000 . 42 4 4 ARG N N 123.374 0.034 . 43 5 5 PRO HA H 4.418 0.004 . 44 5 5 PRO HB2 H 2.283 0.004 . 45 5 5 PRO HB3 H 1.874 0.004 . 46 5 5 PRO C C 176.696 0.006 . 47 5 5 PRO CA C 62.686 0.039 . 48 5 5 PRO CB C 31.882 0.058 . 49 5 5 PRO CG C 26.988 0.000 . 50 5 5 PRO CD C 50.433 0.000 . 51 5 5 PRO N N 136.738 0.000 . 52 6 6 ARG H H 8.419 0.002 . 53 6 6 ARG HA H 4.341 0.006 . 54 6 6 ARG HB2 H 1.815 0.009 . 55 6 6 ARG HB3 H 1.839 0.015 . 56 6 6 ARG HG3 H 1.648 0.014 . 57 6 6 ARG HD3 H 3.199 0.005 . 58 6 6 ARG C C 176.424 0.010 . 59 6 6 ARG CA C 56.006 0.037 . 60 6 6 ARG CB C 30.430 0.024 . 61 6 6 ARG CG C 26.827 0.094 . 62 6 6 ARG CD C 43.130 0.047 . 63 6 6 ARG N N 121.552 0.027 . 64 7 7 THR H H 8.074 0.005 . 65 7 7 THR HA H 4.324 0.004 . 66 7 7 THR HB H 4.190 0.003 . 67 7 7 THR HG1 H 4.472 0.000 . 68 7 7 THR HG2 H 1.152 0.003 . 69 7 7 THR C C 174.013 0.004 . 70 7 7 THR CA C 61.136 0.042 . 71 7 7 THR CB C 69.546 0.045 . 72 7 7 THR CG2 C 21.221 0.000 . 73 7 7 THR N N 115.248 0.020 . 74 8 8 GLU H H 8.277 0.007 . 75 8 8 GLU HA H 4.125 0.006 . 76 8 8 GLU HB3 H 1.805 0.008 . 77 8 8 GLU HG3 H 2.045 0.007 . 78 8 8 GLU C C 175.398 0.007 . 79 8 8 GLU CA C 56.663 0.069 . 80 8 8 GLU CB C 30.203 0.055 . 81 8 8 GLU CG C 35.203 0.039 . 82 8 8 GLU N N 124.006 0.015 . 83 9 9 PHE H H 7.995 0.005 . 84 9 9 PHE HA H 4.955 0.005 . 85 9 9 PHE HB2 H 3.056 0.012 . 86 9 9 PHE HB3 H 2.814 0.007 . 87 9 9 PHE HD1 H 7.093 0.007 . 88 9 9 PHE HD2 H 7.093 0.007 . 89 9 9 PHE HE1 H 7.096 0.009 . 90 9 9 PHE HE2 H 7.096 0.009 . 91 9 9 PHE HZ H 7.096 0.009 . 92 9 9 PHE C C 175.936 0.004 . 93 9 9 PHE CA C 55.393 0.057 . 94 9 9 PHE CB C 40.366 0.070 . 95 9 9 PHE CD1 C 131.422 0.059 . 96 9 9 PHE CD2 C 131.422 0.059 . 97 9 9 PHE N N 118.514 0.027 . 98 10 10 SER H H 9.115 0.004 . 99 10 10 SER HA H 4.571 0.010 . 100 10 10 SER HB2 H 4.424 0.016 . 101 10 10 SER HB3 H 3.971 0.005 . 102 10 10 SER C C 174.977 0.010 . 103 10 10 SER CA C 56.762 0.052 . 104 10 10 SER CB C 65.096 0.057 . 105 10 10 SER N N 119.578 0.026 . 106 11 11 GLU H H 9.034 0.005 . 107 11 11 GLU HA H 4.020 0.018 . 108 11 11 GLU HB3 H 2.084 0.008 . 109 11 11 GLU C C 178.918 0.003 . 110 11 11 GLU CA C 59.612 0.096 . 111 11 11 GLU CB C 28.450 0.079 . 112 11 11 GLU CG C 35.451 0.000 . 113 11 11 GLU N N 121.401 0.031 . 114 12 12 GLU H H 8.554 0.009 . 115 12 12 GLU HA H 3.993 0.015 . 116 12 12 GLU HB2 H 2.002 0.011 . 117 12 12 GLU HB3 H 1.935 0.003 . 118 12 12 GLU HG3 H 2.326 0.008 . 119 12 12 GLU C C 179.489 0.009 . 120 12 12 GLU CA C 59.448 0.095 . 121 12 12 GLU CB C 28.574 0.068 . 122 12 12 GLU CG C 35.848 0.042 . 123 12 12 GLU N N 117.977 0.016 . 124 13 13 GLN H H 7.781 0.004 . 125 13 13 GLN HA H 3.805 0.007 . 126 13 13 GLN HB2 H 1.997 0.002 . 127 13 13 GLN HB3 H 2.511 0.006 . 128 13 13 GLN HG2 H 2.260 0.020 . 129 13 13 GLN HG3 H 2.399 0.000 . 130 13 13 GLN C C 177.230 0.003 . 131 13 13 GLN CA C 58.867 0.064 . 132 13 13 GLN CB C 27.840 0.087 . 133 13 13 GLN CG C 34.696 0.082 . 134 13 13 GLN N N 119.707 0.044 . 135 14 14 LYS H H 8.225 0.009 . 136 14 14 LYS HA H 3.295 0.004 . 137 14 14 LYS HB2 H 1.885 0.015 . 138 14 14 LYS HB3 H 1.859 0.010 . 139 14 14 LYS HG3 H 1.229 0.003 . 140 14 14 LYS HD3 H 1.609 0.012 . 141 14 14 LYS HE3 H 2.984 0.025 . 142 14 14 LYS C C 178.112 0.014 . 143 14 14 LYS CA C 60.137 0.033 . 144 14 14 LYS CB C 32.002 0.052 . 145 14 14 LYS CG C 25.560 0.000 . 146 14 14 LYS CD C 28.657 0.000 . 147 14 14 LYS CE C 41.807 0.000 . 148 14 14 LYS N N 118.090 0.034 . 149 15 15 LYS H H 7.782 0.007 . 150 15 15 LYS HA H 4.067 0.017 . 151 15 15 LYS HB3 H 1.841 0.006 . 152 15 15 LYS HG3 H 1.445 0.005 . 153 15 15 LYS HD3 H 1.608 0.012 . 154 15 15 LYS HE3 H 2.962 0.010 . 155 15 15 LYS C C 178.895 0.008 . 156 15 15 LYS CA C 58.979 0.037 . 157 15 15 LYS CB C 32.140 0.026 . 158 15 15 LYS CG C 25.007 0.065 . 159 15 15 LYS CD C 29.153 0.000 . 160 15 15 LYS CE C 41.530 0.000 . 161 15 15 LYS N N 117.469 0.040 . 162 16 16 ALA H H 7.624 0.005 . 163 16 16 ALA HA H 4.109 0.015 . 164 16 16 ALA HB H 1.405 0.007 . 165 16 16 ALA C C 179.645 0.012 . 166 16 16 ALA CA C 54.699 0.062 . 167 16 16 ALA CB C 18.931 0.068 . 168 16 16 ALA N N 121.158 0.024 . 169 17 17 LEU H H 8.106 0.008 . 170 17 17 LEU HA H 3.569 0.012 . 171 17 17 LEU HB2 H 0.666 0.016 . 172 17 17 LEU HB3 H -0.433 0.012 . 173 17 17 LEU HG H 1.042 0.012 . 174 17 17 LEU HD1 H 0.388 0.018 . 175 17 17 LEU HD2 H -0.426 0.009 . 176 17 17 LEU C C 178.076 0.004 . 177 17 17 LEU CA C 57.555 0.056 . 178 17 17 LEU CB C 38.604 0.059 . 179 17 17 LEU CD1 C 26.080 0.086 . 180 17 17 LEU CD2 C 23.844 0.045 . 181 17 17 LEU N N 119.559 0.049 . 182 18 18 ASP H H 7.793 0.009 . 183 18 18 ASP HA H 4.530 0.007 . 184 18 18 ASP HB2 H 2.927 0.008 . 185 18 18 ASP HB3 H 2.707 0.003 . 186 18 18 ASP C C 178.373 0.023 . 187 18 18 ASP CA C 57.560 0.048 . 188 18 18 ASP CB C 40.147 0.013 . 189 18 18 ASP N N 119.158 0.087 . 190 19 19 LEU H H 7.760 0.004 . 191 19 19 LEU HA H 4.282 0.008 . 192 19 19 LEU HB3 H 1.770 0.008 . 193 19 19 LEU HD2 H 0.984 0.009 . 194 19 19 LEU C C 179.010 0.000 . 195 19 19 LEU CA C 58.028 0.027 . 196 19 19 LEU CB C 41.953 0.065 . 197 19 19 LEU CG C 26.871 0.015 . 198 19 19 LEU CD2 C 23.656 0.053 . 199 19 19 LEU N N 118.661 0.043 . 200 20 20 ALA H H 7.010 0.020 . 201 20 20 ALA HA H 4.034 0.016 . 202 20 20 ALA HB H 1.521 0.005 . 203 20 20 ALA C C 178.016 0.000 . 204 20 20 ALA CA C 55.402 0.044 . 205 20 20 ALA CB C 18.754 0.033 . 206 21 21 PHE H H 8.579 0.007 . 207 21 21 PHE HA H 4.698 0.008 . 208 21 21 PHE HB3 H 3.271 0.000 . 209 21 21 PHE HD1 H 6.868 0.022 . 210 21 21 PHE HD2 H 6.868 0.022 . 211 21 21 PHE HE1 H 6.871 0.023 . 212 21 21 PHE HE2 H 6.871 0.023 . 213 21 21 PHE HZ H 7.077 0.012 . 214 21 21 PHE C C 175.561 0.000 . 215 21 21 PHE CA C 56.915 0.059 . 216 21 21 PHE N N 119.009 0.045 . 217 23 23 PHE HA H 4.355 0.008 . 218 23 23 PHE HB3 H 2.974 0.000 . 219 23 23 PHE N N 115.672 0.005 . 220 24 24 ASP H H 8.286 0.002 . 221 24 24 ASP HA H 4.945 0.010 . 222 24 24 ASP HB2 H 1.926 0.002 . 223 24 24 ASP HB3 H 2.022 0.000 . 224 24 24 ASP C C 175.424 0.006 . 225 24 24 ASP CA C 55.794 0.000 . 226 24 24 ASP N N 119.725 0.055 . 227 25 25 ARG H H 8.398 0.002 . 228 25 25 ARG HA H 4.261 0.006 . 229 25 25 ARG HB3 H 1.760 0.008 . 230 25 25 ARG C C 175.296 0.021 . 231 25 25 ARG CA C 56.053 0.012 . 232 25 25 ARG CB C 32.743 0.011 . 233 25 25 ARG N N 124.145 0.053 . 234 26 26 ARG H H 8.110 0.002 . 235 26 26 ARG HA H 4.404 0.005 . 236 26 26 ARG HB2 H 1.744 0.000 . 237 26 26 ARG HB3 H 1.673 0.011 . 238 26 26 ARG HD3 H 3.175 0.002 . 239 26 26 ARG C C 174.287 0.000 . 240 26 26 ARG CA C 53.127 0.087 . 241 26 26 ARG CB C 31.506 0.050 . 242 26 26 ARG N N 122.273 0.019 . 243 27 27 LEU H H 8.506 0.002 . 244 27 27 LEU HA H 4.428 0.011 . 245 27 27 LEU HB2 H 1.735 0.006 . 246 27 27 LEU HB3 H 1.242 0.007 . 247 27 27 LEU HG H 1.321 0.010 . 248 27 27 LEU HD1 H 0.188 0.007 . 249 27 27 LEU HD2 H 0.410 0.007 . 250 27 27 LEU C C 176.021 0.019 . 251 27 27 LEU CA C 54.345 0.047 . 252 27 27 LEU CB C 40.002 0.088 . 253 27 27 LEU CG C 26.374 0.000 . 254 27 27 LEU CD1 C 23.381 0.072 . 255 27 27 LEU CD2 C 24.928 0.072 . 256 27 27 LEU N N 123.602 0.008 . 257 28 28 THR H H 7.542 0.006 . 258 28 28 THR HA H 4.688 0.013 . 259 28 28 THR HB H 4.773 0.006 . 260 28 28 THR HG2 H 1.324 0.015 . 261 28 28 THR C C 173.074 0.010 . 262 28 28 THR CA C 59.395 0.027 . 263 28 28 THR CB C 68.448 0.072 . 264 28 28 THR N N 117.302 0.034 . 265 29 29 PRO HA H 4.123 0.010 . 266 29 29 PRO HB2 H 2.404 0.011 . 267 29 29 PRO HB3 H 1.966 0.016 . 268 29 29 PRO HD3 H 3.938 0.009 . 269 29 29 PRO C C 179.121 0.008 . 270 29 29 PRO CA C 65.848 0.041 . 271 29 29 PRO CB C 31.539 0.028 . 272 29 29 PRO N N 135.661 0.000 . 273 30 30 GLU H H 9.126 0.005 . 274 30 30 GLU HA H 4.140 0.008 . 275 30 30 GLU HB2 H 2.338 0.007 . 276 30 30 GLU HB3 H 2.067 0.013 . 277 30 30 GLU HG3 H 2.580 0.000 . 278 30 30 GLU CA C 60.175 0.002 . 279 30 30 GLU CB C 28.432 0.000 . 280 30 30 GLU N N 116.125 0.028 . 281 31 31 TRP H H 7.900 0.008 . 282 31 31 TRP HA H 4.654 0.018 . 283 31 31 TRP HB2 H 3.224 0.004 . 284 31 31 TRP HB3 H 3.536 0.017 . 285 31 31 TRP C C 176.957 0.000 . 286 31 31 TRP CA C 56.284 0.000 . 287 31 31 TRP CB C 30.397 0.000 . 288 31 31 TRP N N 124.774 0.049 . 289 32 32 ARG H H 8.629 0.005 . 290 32 32 ARG HA H 3.503 0.004 . 291 32 32 ARG HB2 H 2.032 0.008 . 292 32 32 ARG HB3 H 1.529 0.019 . 293 32 32 ARG HG3 H 1.412 0.000 . 294 32 32 ARG HD2 H 3.110 0.002 . 295 32 32 ARG HD3 H 3.115 0.003 . 296 32 32 ARG HE H 7.254 0.011 . 297 32 32 ARG C C 177.825 0.005 . 298 32 32 ARG CA C 59.947 0.036 . 299 32 32 ARG CB C 30.754 0.030 . 300 32 32 ARG CG C 27.490 0.000 . 301 32 32 ARG CD C 43.665 0.000 . 302 32 32 ARG N N 118.306 0.020 . 303 33 33 ARG H H 8.164 0.009 . 304 33 33 ARG HA H 3.942 0.008 . 305 33 33 ARG HB2 H 1.936 0.015 . 306 33 33 ARG HB3 H 2.009 0.000 . 307 33 33 ARG HG3 H 1.707 0.002 . 308 33 33 ARG HD3 H 3.261 0.007 . 309 33 33 ARG HE H 7.479 0.000 . 310 33 33 ARG C C 178.329 0.003 . 311 33 33 ARG CA C 59.220 0.061 . 312 33 33 ARG CB C 29.737 0.068 . 313 33 33 ARG CG C 26.991 0.000 . 314 33 33 ARG CD C 43.025 0.000 . 315 33 33 ARG N N 118.366 0.054 . 316 34 34 TYR H H 7.983 0.005 . 317 34 34 TYR HA H 4.087 0.010 . 318 34 34 TYR HB2 H 3.236 0.009 . 319 34 34 TYR HB3 H 3.064 0.006 . 320 34 34 TYR HD1 H 6.968 0.017 . 321 34 34 TYR HD2 H 6.968 0.017 . 322 34 34 TYR C C 177.395 0.012 . 323 34 34 TYR CA C 61.817 0.028 . 324 34 34 TYR CB C 38.026 0.037 . 325 34 34 TYR CD1 C 133.201 0.057 . 326 34 34 TYR CD2 C 133.201 0.057 . 327 34 34 TYR N N 120.565 0.012 . 328 35 35 LEU H H 8.376 0.002 . 329 35 35 LEU HA H 3.430 0.017 . 330 35 35 LEU HB2 H 0.738 0.007 . 331 35 35 LEU HB3 H 1.531 0.009 . 332 35 35 LEU HD1 H -0.198 0.017 . 333 35 35 LEU HD2 H 0.195 0.008 . 334 35 35 LEU C C 178.458 0.018 . 335 35 35 LEU CA C 57.288 0.042 . 336 35 35 LEU CB C 42.089 0.081 . 337 35 35 LEU CD1 C 24.696 0.000 . 338 35 35 LEU CD2 C 22.170 0.045 . 339 35 35 LEU N N 118.260 0.064 . 340 36 36 SER H H 7.860 0.002 . 341 36 36 SER HA H 4.069 0.010 . 342 36 36 SER HB2 H 3.898 0.013 . 343 36 36 SER HB3 H 3.927 0.004 . 344 36 36 SER HG H 4.673 0.000 . 345 36 36 SER C C 178.481 0.000 . 346 36 36 SER CA C 60.901 0.020 . 347 36 36 SER CB C 63.222 0.035 . 348 36 36 SER N N 113.787 0.011 . 349 37 37 GLN H H 7.744 0.002 . 350 37 37 GLN HA H 4.225 0.020 . 351 37 37 GLN HB2 H 1.998 0.016 . 352 37 37 GLN HB3 H 1.864 0.002 . 353 37 37 GLN C C 174.789 0.003 . 354 37 37 GLN CA C 55.821 0.055 . 355 37 37 GLN CB C 29.728 0.049 . 356 37 37 GLN CG C 34.614 0.000 . 357 37 37 GLN N N 119.515 0.031 . 358 38 38 ARG H H 7.795 0.001 . 359 38 38 ARG HA H 4.101 0.014 . 360 38 38 ARG HB2 H 1.764 0.007 . 361 38 38 ARG HB3 H 1.672 0.007 . 362 38 38 ARG HG3 H 1.344 0.021 . 363 38 38 ARG HD3 H 3.201 0.000 . 364 38 38 ARG C C 180.785 0.000 . 365 38 38 ARG CA C 57.062 0.094 . 366 38 38 ARG CB C 29.668 0.074 . 367 38 38 ARG CG C 26.854 0.000 . 368 38 38 ARG CD C 42.908 0.000 . 369 38 38 ARG N N 126.791 0.028 . 370 39 39 LEU H H 8.080 0.008 . 371 39 39 LEU HA H 4.331 0.005 . 372 39 39 LEU HB2 H 1.632 0.014 . 373 39 39 LEU HB3 H 1.307 0.007 . 374 39 39 LEU HG H 1.588 0.016 . 375 39 39 LEU HD1 H 0.665 0.013 . 376 39 39 LEU HD2 H 0.615 0.013 . 377 39 39 LEU C C 177.373 0.003 . 378 39 39 LEU CA C 54.274 0.052 . 379 39 39 LEU CB C 42.469 0.037 . 380 39 39 LEU CG C 26.888 0.054 . 381 39 39 LEU CD1 C 22.651 0.013 . 382 39 39 LEU CD2 C 25.566 0.000 . 383 39 39 LEU N N 113.908 0.065 . 384 40 40 GLY H H 7.597 0.003 . 385 40 40 GLY HA2 H 3.853 0.009 . 386 40 40 GLY C C 174.050 0.006 . 387 40 40 GLY CA C 46.540 0.057 . 388 40 40 GLY N N 109.188 0.011 . 389 41 41 LEU H H 7.118 0.004 . 390 41 41 LEU HA H 4.678 0.008 . 391 41 41 LEU HB2 H 1.369 0.015 . 392 41 41 LEU HB3 H 1.138 0.011 . 393 41 41 LEU HG H 1.334 0.017 . 394 41 41 LEU HD1 H 0.714 0.007 . 395 41 41 LEU HD2 H 0.478 0.013 . 396 41 41 LEU C C 175.741 0.010 . 397 41 41 LEU CA C 51.977 0.062 . 398 41 41 LEU CB C 46.181 0.074 . 399 41 41 LEU CG C 26.278 0.062 . 400 41 41 LEU CD1 C 23.205 0.023 . 401 41 41 LEU N N 118.237 0.018 . 402 42 42 ASN H H 8.877 0.004 . 403 42 42 ASN HA H 4.712 0.007 . 404 42 42 ASN HB2 H 3.055 0.005 . 405 42 42 ASN HB3 H 2.850 0.003 . 406 42 42 ASN HD21 H 7.546 0.001 . 407 42 42 ASN HD22 H 7.128 0.000 . 408 42 42 ASN C C 176.294 0.005 . 409 42 42 ASN CA C 52.300 0.056 . 410 42 42 ASN CB C 38.684 0.041 . 411 42 42 ASN N N 119.260 0.014 . 412 43 43 GLU H H 8.953 0.005 . 413 43 43 GLU HA H 3.656 0.006 . 414 43 43 GLU HB3 H 1.958 0.019 . 415 43 43 GLU HG3 H 2.599 0.003 . 416 43 43 GLU C C 178.035 0.011 . 417 43 43 GLU CA C 61.358 0.043 . 418 43 43 GLU CB C 29.466 0.011 . 419 43 43 GLU CG C 37.940 0.028 . 420 43 43 GLU N N 120.734 0.027 . 421 44 44 GLU H H 8.577 0.009 . 422 44 44 GLU HA H 4.111 0.008 . 423 44 44 GLU HB3 H 2.084 0.012 . 424 44 44 GLU HG2 H 2.343 0.010 . 425 44 44 GLU HG3 H 2.490 0.000 . 426 44 44 GLU C C 179.071 0.003 . 427 44 44 GLU CA C 59.336 0.021 . 428 44 44 GLU CB C 28.181 0.056 . 429 44 44 GLU CG C 35.385 0.000 . 430 44 44 GLU N N 119.055 0.024 . 431 45 45 GLN H H 7.941 0.010 . 432 45 45 GLN HA H 4.109 0.010 . 433 45 45 GLN HB2 H 2.041 0.012 . 434 45 45 GLN HB3 H 2.487 0.010 . 435 45 45 GLN HG2 H 2.441 0.004 . 436 45 45 GLN HG3 H 2.555 0.019 . 437 45 45 GLN HE21 H 7.218 0.000 . 438 45 45 GLN HE22 H 6.810 0.010 . 439 45 45 GLN C C 178.782 0.015 . 440 45 45 GLN CA C 58.887 0.056 . 441 45 45 GLN CB C 29.344 0.094 . 442 45 45 GLN CG C 34.880 0.045 . 443 45 45 GLN N N 118.627 0.013 . 444 46 46 ILE H H 7.473 0.006 . 445 46 46 ILE HA H 3.640 0.005 . 446 46 46 ILE HB H 1.930 0.004 . 447 46 46 ILE HG12 H 1.458 0.010 . 448 46 46 ILE HG13 H 1.039 0.014 . 449 46 46 ILE HG2 H 0.653 0.006 . 450 46 46 ILE HD1 H 0.539 0.008 . 451 46 46 ILE C C 177.392 0.008 . 452 46 46 ILE CA C 64.251 0.065 . 453 46 46 ILE CB C 36.949 0.046 . 454 46 46 ILE CG1 C 27.917 0.000 . 455 46 46 ILE CG2 C 18.352 0.067 . 456 46 46 ILE CD1 C 12.639 0.044 . 457 46 46 ILE N N 118.838 0.018 . 458 47 47 GLU H H 8.169 0.005 . 459 47 47 GLU HA H 3.855 0.007 . 460 47 47 GLU HB2 H 2.148 0.003 . 461 47 47 GLU HB3 H 2.157 0.007 . 462 47 47 GLU HG2 H 2.310 0.006 . 463 47 47 GLU HG3 H 2.313 0.004 . 464 47 47 GLU C C 178.674 0.022 . 465 47 47 GLU CA C 59.641 0.036 . 466 47 47 GLU CB C 28.924 0.051 . 467 47 47 GLU CG C 34.937 0.000 . 468 47 47 GLU N N 119.007 0.033 . 469 48 48 ARG H H 8.299 0.005 . 470 48 48 ARG HA H 4.024 0.013 . 471 48 48 ARG HB2 H 2.123 0.000 . 472 48 48 ARG HB3 H 2.037 0.017 . 473 48 48 ARG HG2 H 1.937 0.000 . 474 48 48 ARG HG3 H 1.880 0.005 . 475 48 48 ARG HD2 H 3.293 0.013 . 476 48 48 ARG HD3 H 3.276 0.008 . 477 48 48 ARG HE H 7.474 0.009 . 478 48 48 ARG C C 178.682 0.026 . 479 48 48 ARG CA C 59.590 0.033 . 480 48 48 ARG CB C 29.969 0.058 . 481 48 48 ARG CG C 27.396 0.091 . 482 48 48 ARG CD C 43.357 0.048 . 483 48 48 ARG N N 118.349 0.022 . 484 49 49 TRP H H 8.265 0.002 . 485 49 49 TRP HA H 3.976 0.011 . 486 49 49 TRP HB2 H 3.531 0.015 . 487 49 49 TRP HB3 H 3.305 0.007 . 488 49 49 TRP HD1 H 6.524 0.005 . 489 49 49 TRP HE1 H 9.585 0.010 . 490 49 49 TRP C C 178.736 0.023 . 491 49 49 TRP CA C 61.963 0.037 . 492 49 49 TRP CB C 29.001 0.053 . 493 49 49 TRP CD1 C 125.910 0.055 . 494 49 49 TRP N N 120.853 0.019 . 495 50 50 PHE H H 8.919 0.006 . 496 50 50 PHE HA H 4.016 0.005 . 497 50 50 PHE HB2 H 3.551 0.015 . 498 50 50 PHE HB3 H 3.303 0.008 . 499 50 50 PHE HD1 H 7.754 0.002 . 500 50 50 PHE HD2 H 7.754 0.002 . 501 50 50 PHE HE1 H 7.439 0.004 . 502 50 50 PHE HE2 H 7.439 0.004 . 503 50 50 PHE HZ H 7.079 0.012 . 504 50 50 PHE C C 177.941 0.036 . 505 50 50 PHE CA C 62.076 0.059 . 506 50 50 PHE CB C 38.790 0.061 . 507 50 50 PHE CD1 C 131.825 0.032 . 508 50 50 PHE CD2 C 131.825 0.032 . 509 50 50 PHE N N 120.046 0.033 . 510 51 51 ARG H H 8.382 0.007 . 511 51 51 ARG HA H 4.137 0.014 . 512 51 51 ARG HB2 H 1.897 0.006 . 513 51 51 ARG HB3 H 2.002 0.006 . 514 51 51 ARG HG2 H 1.731 0.009 . 515 51 51 ARG HG3 H 1.731 0.009 . 516 51 51 ARG HD2 H 3.250 0.008 . 517 51 51 ARG HD3 H 3.234 0.017 . 518 51 51 ARG HE H 6.952 0.000 . 519 51 51 ARG C C 179.065 0.011 . 520 51 51 ARG CA C 58.977 0.042 . 521 51 51 ARG CB C 29.601 0.062 . 522 51 51 ARG CG C 27.180 0.000 . 523 51 51 ARG CD C 43.217 0.037 . 524 51 51 ARG N N 117.863 0.027 . 525 52 52 ARG H H 7.753 0.004 . 526 52 52 ARG HA H 3.949 0.006 . 527 52 52 ARG HB2 H 1.661 0.014 . 528 52 52 ARG HB3 H 1.633 0.015 . 529 52 52 ARG HG2 H 1.448 0.000 . 530 52 52 ARG HG3 H 1.395 0.006 . 531 52 52 ARG HD2 H 2.988 0.001 . 532 52 52 ARG HD3 H 2.991 0.026 . 533 52 52 ARG HE H 7.090 0.015 . 534 52 52 ARG C C 178.452 0.022 . 535 52 52 ARG CA C 58.404 0.070 . 536 52 52 ARG CB C 29.139 0.059 . 537 52 52 ARG CG C 26.647 0.076 . 538 52 52 ARG CD C 43.001 0.068 . 539 52 52 ARG N N 119.300 0.011 . 540 53 53 LYS H H 7.725 0.006 . 541 53 53 LYS HA H 3.462 0.009 . 542 53 53 LYS HB2 H 0.795 0.006 . 543 53 53 LYS HB3 H 0.357 0.006 . 544 53 53 LYS HG2 H -0.123 0.009 . 545 53 53 LYS HG3 H 0.045 0.005 . 546 53 53 LYS HD2 H 1.020 0.014 . 547 53 53 LYS HD3 H 0.620 0.003 . 548 53 53 LYS HE2 H 2.252 0.004 . 549 53 53 LYS HE3 H 2.262 0.005 . 550 53 53 LYS C C 178.518 0.014 . 551 53 53 LYS CA C 57.235 0.042 . 552 53 53 LYS CB C 30.299 0.059 . 553 53 53 LYS CG C 22.317 0.073 . 554 53 53 LYS N N 121.061 0.016 . 555 54 54 GLU H H 8.017 0.004 . 556 54 54 GLU HA H 4.013 0.014 . 557 54 54 GLU HB2 H 2.149 0.006 . 558 54 54 GLU HB3 H 2.300 0.005 . 559 54 54 GLU HG2 H 2.632 0.007 . 560 54 54 GLU HG3 H 2.564 0.007 . 561 54 54 GLU C C 178.377 0.008 . 562 54 54 GLU CA C 58.478 0.048 . 563 54 54 GLU CB C 28.780 0.065 . 564 54 54 GLU CG C 34.973 0.065 . 565 54 54 GLU N N 117.038 0.018 . 566 55 55 GLN H H 7.567 0.008 . 567 55 55 GLN HA H 4.066 0.010 . 568 55 55 GLN HB2 H 2.098 0.007 . 569 55 55 GLN HB3 H 2.092 0.007 . 570 55 55 GLN HG2 H 2.484 0.004 . 571 55 55 GLN HG3 H 2.307 0.011 . 572 55 55 GLN C C 177.422 0.007 . 573 55 55 GLN CA C 57.349 0.031 . 574 55 55 GLN CB C 28.325 0.048 . 575 55 55 GLN CG C 33.732 0.000 . 576 55 55 GLN N N 117.416 0.012 . 577 56 56 GLN H H 7.767 0.003 . 578 56 56 GLN HA H 3.988 0.007 . 579 56 56 GLN HB2 H 2.000 0.005 . 580 56 56 GLN HB3 H 1.990 0.000 . 581 56 56 GLN HG2 H 2.365 0.002 . 582 56 56 GLN HG3 H 2.339 0.019 . 583 56 56 GLN C C 177.429 0.011 . 584 56 56 GLN CA C 57.106 0.035 . 585 56 56 GLN CB C 28.433 0.029 . 586 56 56 GLN CG C 33.438 0.000 . 587 56 56 GLN N N 118.686 0.013 . 588 57 57 ILE H H 7.794 0.002 . 589 57 57 ILE HA H 4.095 0.013 . 590 57 57 ILE HB H 1.925 0.007 . 591 57 57 ILE HG12 H 1.452 0.003 . 592 57 57 ILE HG13 H 1.260 0.005 . 593 57 57 ILE HG2 H 0.849 0.006 . 594 57 57 ILE HD1 H 0.918 0.000 . 595 57 57 ILE C C 177.112 0.024 . 596 57 57 ILE CA C 61.911 0.047 . 597 57 57 ILE CB C 38.074 0.070 . 598 57 57 ILE CG1 C 27.127 0.000 . 599 57 57 ILE CG2 C 17.000 0.000 . 600 57 57 ILE CD1 C 13.213 0.000 . 601 57 57 ILE N N 117.370 0.040 . 602 58 58 GLY H H 7.969 0.005 . 603 58 58 GLY HA2 H 3.927 0.008 . 604 58 58 GLY C C 174.218 0.005 . 605 58 58 GLY CA C 45.456 0.033 . 606 58 58 GLY N N 110.313 0.009 . 607 59 59 TRP H H 7.906 0.006 . 608 59 59 TRP HA H 4.697 0.006 . 609 59 59 TRP HB2 H 3.291 0.014 . 610 59 59 TRP HB3 H 3.205 0.005 . 611 59 59 TRP HD1 H 7.201 0.003 . 612 59 59 TRP HE1 H 10.055 0.000 . 613 59 59 TRP C C 176.145 0.003 . 614 59 59 TRP CA C 56.824 0.035 . 615 59 59 TRP CB C 29.329 0.061 . 616 59 59 TRP CD1 C 127.018 0.059 . 617 59 59 TRP N N 120.682 0.007 . 618 60 60 SER H H 7.942 0.004 . 619 60 60 SER HA H 4.319 0.007 . 620 60 60 SER HB2 H 3.698 0.008 . 621 60 60 SER HB3 H 3.668 0.010 . 622 60 60 SER HG H 4.663 0.020 . 623 60 60 SER C C 173.518 0.010 . 624 60 60 SER CA C 57.965 0.041 . 625 60 60 SER CB C 63.521 0.056 . 626 60 60 SER N N 116.397 0.008 . 627 61 61 HIS H H 8.113 0.003 . 628 61 61 HIS HA H 4.847 0.015 . 629 61 61 HIS HB2 H 3.148 0.007 . 630 61 61 HIS HB3 H 3.044 0.005 . 631 61 61 HIS HD1 H 7.201 0.004 . 632 61 61 HIS CA C 53.092 0.015 . 633 61 61 HIS CB C 28.289 0.056 . 634 61 61 HIS CD2 C 121.486 0.000 . 635 61 61 HIS N N 119.966 0.008 . 636 62 62 PRO HA H 4.329 0.006 . 637 62 62 PRO HB2 H 2.179 0.005 . 638 62 62 PRO HB3 H 1.715 0.004 . 639 62 62 PRO HG2 H 1.923 0.006 . 640 62 62 PRO HG3 H 1.929 0.000 . 641 62 62 PRO HD2 H 3.498 0.006 . 642 62 62 PRO HD3 H 3.668 0.005 . 643 62 62 PRO C C 176.637 0.009 . 644 62 62 PRO CA C 62.974 0.060 . 645 62 62 PRO CB C 31.745 0.055 . 646 62 62 PRO CG C 27.189 0.000 . 647 62 62 PRO CD C 50.306 0.030 . 648 62 62 PRO N N 137.018 0.000 . 649 63 63 GLN H H 8.396 0.002 . 650 63 63 GLN HA H 4.210 0.005 . 651 63 63 GLN HB2 H 1.869 0.012 . 652 63 63 GLN HB3 H 1.918 0.009 . 653 63 63 GLN HG2 H 2.181 0.004 . 654 63 63 GLN HG3 H 2.221 0.000 . 655 63 63 GLN HE21 H 7.391 0.000 . 656 63 63 GLN HE22 H 7.391 0.000 . 657 63 63 GLN C C 175.415 0.044 . 658 63 63 GLN CA C 55.754 0.036 . 659 63 63 GLN CB C 29.063 0.031 . 660 63 63 GLN CG C 33.328 0.000 . 661 63 63 GLN N N 120.593 0.005 . 662 64 64 PHE H H 8.060 0.004 . 663 64 64 PHE HA H 4.655 0.009 . 664 64 64 PHE HB2 H 2.984 0.004 . 665 64 64 PHE HB3 H 3.153 0.009 . 666 64 64 PHE HD1 H 7.216 0.004 . 667 64 64 PHE HD2 H 7.216 0.004 . 668 64 64 PHE C C 175.287 0.008 . 669 64 64 PHE CA C 57.044 0.038 . 670 64 64 PHE CB C 39.216 0.039 . 671 64 64 PHE N N 120.113 0.008 . 672 65 65 GLU H H 8.184 0.003 . 673 65 65 GLU HA H 4.293 0.005 . 674 65 65 GLU HB2 H 1.875 0.014 . 675 65 65 GLU HB3 H 2.043 0.007 . 676 65 65 GLU HG2 H 2.259 0.011 . 677 65 65 GLU HG3 H 2.264 0.000 . 678 65 65 GLU C C 174.854 0.004 . 679 65 65 GLU CA C 55.907 0.015 . 680 65 65 GLU CB C 29.748 0.015 . 681 65 65 GLU CG C 34.690 0.000 . 682 65 65 GLU N N 122.245 0.015 . 683 66 66 LYS H H 7.834 0.002 . 684 66 66 LYS HA H 4.113 0.005 . 685 66 66 LYS HB2 H 1.796 0.005 . 686 66 66 LYS HB3 H 1.690 0.004 . 687 66 66 LYS HG2 H 1.367 0.007 . 688 66 66 LYS HG3 H 1.364 0.007 . 689 66 66 LYS HD2 H 1.450 0.000 . 690 66 66 LYS HD3 H 1.451 0.000 . 691 66 66 LYS HE2 H 2.979 0.001 . 692 66 66 LYS HE3 H 2.977 0.002 . 693 66 66 LYS HZ H 7.271 0.000 . 694 66 66 LYS C C 180.811 0.002 . 695 66 66 LYS CA C 57.297 0.009 . 696 66 66 LYS CB C 33.347 0.063 . 697 66 66 LYS N N 126.897 0.036 . stop_ save_