data_30480 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Consensus engineered intein (Cat) with atypical split site ; _BMRB_accession_number 30480 _BMRB_flat_file_name bmr30480.str _Entry_type original _Submission_date 2018-06-14 _Accession_date 2018-06-14 _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 Sekar G. . . 2 Stevens A. J. . 3 Muir T. W. . 4 Cowburn D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 852 "13C chemical shifts" 617 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-17 update BMRB 'update entry citation' 2018-09-12 original author 'original release' stop_ _Original_release_date 2018-07-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; An Atypical Mechanism of Split Intein Molecular Recognition and Folding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30156841 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stevens A. J. . 2 Sekar G. . . 3 Gramespacher J. A. . 4 Cowburn D. . . 5 Muir T. W. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 140 _Journal_issue 37 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11791 _Page_last 11799 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CatN, CatC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 'Consensus engineered intein CatN' _Molecular_mass 3775.219 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; EFEALSGDTMIEILDDDGII QKISMEDLYQRLA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLU 2 -1 PHE 3 0 GLU 4 1 ALA 5 2 LEU 6 3 SER 7 4 GLY 8 5 ASP 9 6 THR 10 7 MET 11 8 ILE 12 9 GLU 13 10 ILE 14 11 LEU 15 12 ASP 16 13 ASP 17 14 ASP 18 15 GLY 19 16 ILE 20 17 ILE 21 18 GLN 22 19 LYS 23 20 ILE 24 21 SER 25 22 MET 26 23 GLU 27 24 ASP 28 25 LEU 29 26 TYR 30 27 GLN 31 28 ARG 32 29 LEU 33 30 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Consensus engineered intein CatC' _Molecular_mass 13520.253 _Mol_thiol_state . _Details . _Residue_count 118 _Mol_residue_sequence ; DYKDDDDKMFKLNTKNIKVL TPSGFKSFSGIQKVYKPFYH HIIFDDGSEIKCSDNHSFGK DKIKASTIKVGDYLQGKKVL YNEIVEEGIYLYDLLNVGED NLYYTNGIVSHACESRGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 ASP 2 24 TYR 3 25 LYS 4 26 ASP 5 27 ASP 6 28 ASP 7 29 ASP 8 30 LYS 9 31 MET 10 32 PHE 11 33 LYS 12 34 LEU 13 35 ASN 14 36 THR 15 37 LYS 16 38 ASN 17 39 ILE 18 40 LYS 19 41 VAL 20 42 LEU 21 43 THR 22 44 PRO 23 45 SER 24 46 GLY 25 47 PHE 26 48 LYS 27 49 SER 28 50 PHE 29 51 SER 30 52 GLY 31 53 ILE 32 54 GLN 33 55 LYS 34 56 VAL 35 57 TYR 36 58 LYS 37 59 PRO 38 60 PHE 39 61 TYR 40 62 HIS 41 63 HIS 42 64 ILE 43 65 ILE 44 66 PHE 45 67 ASP 46 68 ASP 47 69 GLY 48 70 SER 49 71 GLU 50 72 ILE 51 73 LYS 52 74 CYS 53 75 SER 54 76 ASP 55 77 ASN 56 78 HIS 57 79 SER 58 80 PHE 59 81 GLY 60 82 LYS 61 83 ASP 62 84 LYS 63 85 ILE 64 86 LYS 65 87 ALA 66 88 SER 67 89 THR 68 90 ILE 69 91 LYS 70 92 VAL 71 93 GLY 72 94 ASP 73 95 TYR 74 96 LEU 75 97 GLN 76 98 GLY 77 99 LYS 78 100 LYS 79 101 VAL 80 102 LEU 81 103 TYR 82 104 ASN 83 105 GLU 84 106 ILE 85 107 VAL 86 108 GLU 87 109 GLU 88 110 GLY 89 111 ILE 90 112 TYR 91 113 LEU 92 114 TYR 93 115 ASP 94 116 LEU 95 117 LEU 96 118 ASN 97 119 VAL 98 120 GLY 99 121 GLU 100 122 ASP 101 123 ASN 102 124 LEU 103 125 TYR 104 126 TYR 105 127 THR 106 128 ASN 107 129 GLY 108 130 ILE 109 131 VAL 110 132 SER 111 133 HIS 112 134 ALA 113 135 CYS 114 136 GLU 115 137 SER 116 138 ARG 117 139 GLY 118 140 LYS 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 $entity_1 'Enterobacteria phage T7' 10760 . . T7virus 'Escherichia virus T7' $entity_2 'Enterobacteria phage T7' 10760 . . T7virus 'Escherichia virus T7' 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 'recombinant technology' . . . BL21(DE3) . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 300 uM [U-99% 13C; U-99% 15N] CatN, 300 uM [U-99% 13C; U-99% 15N] CatC, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM TCEP, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM '[U-99% 13C; U-99% 15N]' $entity_2 300 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _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' 150 . mM pH 6.8 . pH pressure 1 . atm temperature 310 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HN(CA)CO' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HCCH-TOCSY' '3D HCCCONH' 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 0 3 GLU C C 173.219 0.000 . 2 1 4 ALA H H 8.159 0.007 . 3 1 4 ALA HA H 4.586 0.013 . 4 1 4 ALA HB H 1.241 0.007 . 5 1 4 ALA C C 172.213 0.000 . 6 1 4 ALA CA C 53.514 0.000 . 7 1 4 ALA CB C 24.019 0.036 . 8 1 4 ALA N N 121.317 0.000 . 9 2 5 LEU H H 9.048 0.006 . 10 2 5 LEU HA H 4.962 0.008 . 11 2 5 LEU HB2 H 2.067 0.006 . 12 2 5 LEU HB3 H 1.922 0.014 . 13 2 5 LEU HD1 H 0.812 0.008 . 14 2 5 LEU HD2 H 1.048 0.019 . 15 2 5 LEU C C 174.515 0.000 . 16 2 5 LEU CA C 54.859 0.085 . 17 2 5 LEU CB C 46.458 0.060 . 18 2 5 LEU CD1 C 25.840 0.011 . 19 2 5 LEU CD2 C 27.389 0.000 . 20 2 5 LEU N N 118.939 0.062 . 21 3 6 SER H H 8.258 0.010 . 22 3 6 SER HA H 4.259 0.008 . 23 3 6 SER HB2 H 4.053 0.008 . 24 3 6 SER HB3 H 3.561 0.009 . 25 3 6 SER C C 174.710 0.000 . 26 3 6 SER CA C 59.890 0.027 . 27 3 6 SER CB C 63.025 0.089 . 28 3 6 SER N N 113.421 0.057 . 29 4 7 GLY H H 9.851 0.007 . 30 4 7 GLY HA2 H 4.029 0.012 . 31 4 7 GLY HA3 H 3.667 0.010 . 32 4 7 GLY C C 170.483 0.000 . 33 4 7 GLY CA C 48.503 0.025 . 34 4 7 GLY N N 110.534 0.024 . 35 5 8 ASP H H 8.246 0.012 . 36 5 8 ASP HA H 4.510 0.009 . 37 5 8 ASP HB2 H 2.663 0.007 . 38 5 8 ASP HB3 H 2.996 0.009 . 39 5 8 ASP C C 173.553 0.000 . 40 5 8 ASP CA C 53.490 0.021 . 41 5 8 ASP CB C 39.258 0.030 . 42 5 8 ASP N N 114.070 0.074 . 43 6 9 THR H H 7.729 0.006 . 44 6 9 THR HA H 3.866 0.010 . 45 6 9 THR HB H 4.132 0.007 . 46 6 9 THR HG2 H 1.221 0.009 . 47 6 9 THR C C 170.708 0.000 . 48 6 9 THR CA C 65.365 0.017 . 49 6 9 THR CB C 68.926 0.016 . 50 6 9 THR CG2 C 22.609 0.040 . 51 6 9 THR N N 119.459 0.033 . 52 7 10 MET H H 9.024 0.007 . 53 7 10 MET HA H 5.215 0.008 . 54 7 10 MET HB2 H 2.333 0.007 . 55 7 10 MET HB3 H 1.843 0.010 . 56 7 10 MET HG2 H 2.738 0.006 . 57 7 10 MET HG3 H 2.738 0.006 . 58 7 10 MET HE H 1.928 0.003 . 59 7 10 MET C C 174.268 0.000 . 60 7 10 MET CA C 53.975 0.052 . 61 7 10 MET CB C 31.732 0.056 . 62 7 10 MET CG C 32.047 0.048 . 63 7 10 MET CE C 16.038 0.019 . 64 7 10 MET N N 124.903 0.032 . 65 8 11 ILE H H 9.251 0.010 . 66 8 11 ILE HA H 4.803 0.009 . 67 8 11 ILE HB H 2.271 0.006 . 68 8 11 ILE HG12 H 1.273 0.008 . 69 8 11 ILE HG13 H 1.169 0.010 . 70 8 11 ILE HG2 H 1.266 0.008 . 71 8 11 ILE HD1 H 0.725 0.011 . 72 8 11 ILE C C 171.478 0.000 . 73 8 11 ILE CA C 59.637 0.087 . 74 8 11 ILE CB C 41.692 0.026 . 75 8 11 ILE CG1 C 25.718 0.024 . 76 8 11 ILE CG2 C 17.724 0.049 . 77 8 11 ILE CD1 C 14.888 0.090 . 78 8 11 ILE N N 119.868 0.030 . 79 9 12 GLU H H 8.751 0.010 . 80 9 12 GLU HA H 5.449 0.009 . 81 9 12 GLU HB2 H 1.945 0.007 . 82 9 12 GLU HB3 H 2.067 0.004 . 83 9 12 GLU HG2 H 2.166 0.004 . 84 9 12 GLU HG3 H 2.166 0.004 . 85 9 12 GLU C C 173.177 0.000 . 86 9 12 GLU CA C 55.781 0.022 . 87 9 12 GLU CB C 32.986 0.032 . 88 9 12 GLU CG C 37.877 0.039 . 89 9 12 GLU N N 121.148 0.045 . 90 10 13 ILE H H 9.160 0.011 . 91 10 13 ILE HA H 5.880 0.009 . 92 10 13 ILE HB H 2.028 0.008 . 93 10 13 ILE HG12 H 1.063 0.007 . 94 10 13 ILE HG13 H 1.612 0.009 . 95 10 13 ILE HG2 H 0.901 0.009 . 96 10 13 ILE HD1 H 0.810 0.009 . 97 10 13 ILE C C 170.938 0.000 . 98 10 13 ILE CA C 58.405 0.023 . 99 10 13 ILE CB C 42.820 0.022 . 100 10 13 ILE CG1 C 25.958 0.035 . 101 10 13 ILE CG2 C 18.295 0.028 . 102 10 13 ILE CD1 C 14.834 0.028 . 103 10 13 ILE N N 116.024 0.037 . 104 11 14 LEU H H 8.244 0.008 . 105 11 14 LEU HA H 4.651 0.012 . 106 11 14 LEU HB2 H 0.902 0.008 . 107 11 14 LEU HB3 H -0.154 0.014 . 108 11 14 LEU HG H 1.161 0.007 . 109 11 14 LEU HD1 H 0.404 0.009 . 110 11 14 LEU HD2 H 0.436 0.009 . 111 11 14 LEU C C 174.008 0.000 . 112 11 14 LEU CA C 53.495 0.000 . 113 11 14 LEU CB C 45.027 0.024 . 114 11 14 LEU CG C 26.498 0.108 . 115 11 14 LEU CD1 C 23.672 0.034 . 116 11 14 LEU CD2 C 26.059 0.038 . 117 11 14 LEU N N 122.045 0.029 . 118 12 15 ASP H H 8.324 0.008 . 119 12 15 ASP HA H 4.807 0.007 . 120 12 15 ASP HB2 H 3.202 0.010 . 121 12 15 ASP HB3 H 2.578 0.009 . 122 12 15 ASP C C 174.961 0.000 . 123 12 15 ASP CA C 52.547 0.038 . 124 12 15 ASP CB C 42.128 0.040 . 125 12 15 ASP N N 126.378 0.037 . 126 13 16 ASP H H 8.968 0.007 . 127 13 16 ASP HA H 4.431 0.008 . 128 13 16 ASP HB2 H 2.668 0.010 . 129 13 16 ASP HB3 H 2.758 0.004 . 130 13 16 ASP C C 174.484 0.000 . 131 13 16 ASP CA C 56.077 0.024 . 132 13 16 ASP CB C 40.971 0.021 . 133 13 16 ASP N N 117.457 0.019 . 134 14 17 ASP H H 8.170 0.007 . 135 14 17 ASP HA H 4.729 0.015 . 136 14 17 ASP HB2 H 2.760 0.007 . 137 14 17 ASP HB3 H 2.758 0.010 . 138 14 17 ASP C C 174.356 0.000 . 139 14 17 ASP CA C 54.372 0.010 . 140 14 17 ASP CB C 41.450 0.040 . 141 14 17 ASP N N 117.905 0.039 . 142 15 18 GLY H H 8.140 0.009 . 143 15 18 GLY HA2 H 4.082 0.011 . 144 15 18 GLY HA3 H 3.537 0.011 . 145 15 18 GLY C C 171.292 0.000 . 146 15 18 GLY CA C 45.784 0.067 . 147 15 18 GLY N N 108.312 0.035 . 148 16 19 ILE H H 8.067 0.007 . 149 16 19 ILE HA H 4.030 0.007 . 150 16 19 ILE HB H 2.162 0.010 . 151 16 19 ILE HG12 H 1.376 0.008 . 152 16 19 ILE HG13 H 1.144 0.006 . 153 16 19 ILE HG2 H 0.812 0.007 . 154 16 19 ILE HD1 H 0.780 0.005 . 155 16 19 ILE C C 173.431 0.000 . 156 16 19 ILE CA C 60.208 0.018 . 157 16 19 ILE CB C 37.195 0.041 . 158 16 19 ILE CG1 C 27.463 0.068 . 159 16 19 ILE CG2 C 17.412 0.044 . 160 16 19 ILE CD1 C 11.309 0.055 . 161 16 19 ILE N N 123.210 0.022 . 162 17 20 ILE H H 8.152 0.009 . 163 17 20 ILE HA H 5.112 0.009 . 164 17 20 ILE HB H 1.629 0.008 . 165 17 20 ILE HG12 H 0.788 0.009 . 166 17 20 ILE HG13 H 1.611 0.009 . 167 17 20 ILE HG2 H 1.046 0.007 . 168 17 20 ILE HD1 H 1.009 0.007 . 169 17 20 ILE C C 174.515 0.000 . 170 17 20 ILE CA C 60.809 0.024 . 171 17 20 ILE CB C 39.324 0.111 . 172 17 20 ILE CG1 C 29.180 0.016 . 173 17 20 ILE CG2 C 17.660 0.036 . 174 17 20 ILE CD1 C 14.136 0.026 . 175 17 20 ILE N N 129.113 0.030 . 176 18 21 GLN H H 9.026 0.006 . 177 18 21 GLN HA H 4.826 0.006 . 178 18 21 GLN HB2 H 2.269 0.003 . 179 18 21 GLN HB3 H 2.117 0.009 . 180 18 21 GLN HG2 H 2.008 0.008 . 181 18 21 GLN HG3 H 1.842 0.005 . 182 18 21 GLN C C 171.613 0.000 . 183 18 21 GLN CA C 54.408 0.065 . 184 18 21 GLN CB C 33.479 0.012 . 185 18 21 GLN CG C 33.122 0.012 . 186 18 21 GLN N N 125.000 0.036 . 187 19 22 LYS H H 8.561 0.009 . 188 19 22 LYS HA H 5.242 0.008 . 189 19 22 LYS HB2 H 1.774 0.013 . 190 19 22 LYS HB3 H 1.774 0.013 . 191 19 22 LYS HG2 H 1.377 0.007 . 192 19 22 LYS HG3 H 1.487 0.008 . 193 19 22 LYS HD2 H 1.667 0.000 . 194 19 22 LYS HD3 H 1.667 0.000 . 195 19 22 LYS HE2 H 2.943 0.012 . 196 19 22 LYS HE3 H 2.943 0.012 . 197 19 22 LYS C C 173.551 0.000 . 198 19 22 LYS CA C 55.831 0.044 . 199 19 22 LYS CB C 32.956 0.009 . 200 19 22 LYS CG C 25.371 0.055 . 201 19 22 LYS CD C 29.506 0.000 . 202 19 22 LYS CE C 42.230 0.035 . 203 19 22 LYS N N 124.285 0.023 . 204 20 23 ILE H H 8.927 0.008 . 205 20 23 ILE HA H 4.790 0.007 . 206 20 23 ILE HB H 1.805 0.008 . 207 20 23 ILE HG12 H 1.627 0.011 . 208 20 23 ILE HG13 H 1.378 0.010 . 209 20 23 ILE HG2 H 0.801 0.009 . 210 20 23 ILE HD1 H 0.710 0.005 . 211 20 23 ILE C C 169.570 0.000 . 212 20 23 ILE CA C 59.492 0.042 . 213 20 23 ILE CB C 43.350 0.047 . 214 20 23 ILE CG1 C 27.118 0.030 . 215 20 23 ILE CG2 C 17.194 0.098 . 216 20 23 ILE CD1 C 14.624 0.052 . 217 20 23 ILE N N 123.612 0.071 . 218 21 24 SER H H 8.776 0.010 . 219 21 24 SER HA H 5.457 0.009 . 220 21 24 SER HB2 H 3.862 0.008 . 221 21 24 SER HB3 H 4.782 0.012 . 222 21 24 SER C C 174.022 0.000 . 223 21 24 SER CA C 56.740 0.030 . 224 21 24 SER CB C 65.437 0.057 . 225 21 24 SER N N 120.281 0.079 . 226 22 25 MET H H 8.428 0.010 . 227 22 25 MET HA H 3.902 0.007 . 228 22 25 MET HB2 H 1.644 0.007 . 229 22 25 MET HB3 H 1.957 0.012 . 230 22 25 MET HG2 H 2.661 0.005 . 231 22 25 MET HG3 H 2.401 0.006 . 232 22 25 MET HE H 2.141 0.003 . 233 22 25 MET C C 175.282 0.000 . 234 22 25 MET CA C 59.123 0.039 . 235 22 25 MET CB C 33.287 0.006 . 236 22 25 MET CG C 35.208 0.019 . 237 22 25 MET CE C 18.328 0.013 . 238 22 25 MET N N 120.616 0.055 . 239 23 26 GLU H H 9.030 0.007 . 240 23 26 GLU HA H 3.303 0.013 . 241 23 26 GLU HB2 H 1.758 0.006 . 242 23 26 GLU HB3 H 1.642 0.011 . 243 23 26 GLU HG2 H 2.052 0.003 . 244 23 26 GLU HG3 H 2.158 0.008 . 245 23 26 GLU C C 175.710 0.000 . 246 23 26 GLU CA C 58.962 0.028 . 247 23 26 GLU CB C 29.090 0.017 . 248 23 26 GLU CG C 35.578 0.037 . 249 23 26 GLU N N 118.279 0.107 . 250 24 27 ASP H H 7.861 0.005 . 251 24 27 ASP HA H 4.401 0.009 . 252 24 27 ASP HB2 H 2.987 0.009 . 253 24 27 ASP HB3 H 2.580 0.007 . 254 24 27 ASP C C 177.161 0.000 . 255 24 27 ASP CA C 57.118 0.021 . 256 24 27 ASP CB C 39.796 0.060 . 257 24 27 ASP N N 121.831 0.020 . 258 25 28 LEU H H 8.376 0.009 . 259 25 28 LEU HA H 3.895 0.008 . 260 25 28 LEU HB2 H 2.085 0.010 . 261 25 28 LEU HB3 H 1.373 0.009 . 262 25 28 LEU HG H 1.532 0.010 . 263 25 28 LEU HD1 H 0.777 0.006 . 264 25 28 LEU HD2 H 0.992 0.005 . 265 25 28 LEU C C 174.933 0.000 . 266 25 28 LEU CA C 58.115 0.062 . 267 25 28 LEU CB C 40.438 0.025 . 268 25 28 LEU CG C 27.192 0.026 . 269 25 28 LEU CD1 C 27.284 0.046 . 270 25 28 LEU CD2 C 23.514 0.026 . 271 25 28 LEU N N 122.665 0.041 . 272 26 29 TYR H H 8.206 0.011 . 273 26 29 TYR HA H 3.740 0.010 . 274 26 29 TYR HB2 H 3.259 0.011 . 275 26 29 TYR HB3 H 2.868 0.008 . 276 26 29 TYR HD1 H 7.051 0.007 . 277 26 29 TYR HD2 H 7.051 0.007 . 278 26 29 TYR HE1 H 6.790 0.009 . 279 26 29 TYR HE2 H 6.790 0.009 . 280 26 29 TYR C C 174.791 0.000 . 281 26 29 TYR CA C 62.971 0.062 . 282 26 29 TYR CB C 39.089 0.026 . 283 26 29 TYR CD1 C 133.353 0.045 . 284 26 29 TYR CE1 C 118.273 0.000 . 285 26 29 TYR N N 118.980 0.031 . 286 27 30 GLN H H 7.825 0.010 . 287 27 30 GLN HA H 4.026 0.011 . 288 27 30 GLN HB2 H 2.234 0.008 . 289 27 30 GLN HB3 H 2.232 0.006 . 290 27 30 GLN HG2 H 2.564 0.011 . 291 27 30 GLN HG3 H 2.650 0.004 . 292 27 30 GLN C C 176.060 0.000 . 293 27 30 GLN CA C 58.185 0.018 . 294 27 30 GLN CB C 28.702 0.019 . 295 27 30 GLN CG C 34.129 0.042 . 296 27 30 GLN N N 114.278 0.025 . 297 28 31 ARG H H 7.994 0.009 . 298 28 31 ARG HA H 4.164 0.011 . 299 28 31 ARG HB2 H 1.896 0.014 . 300 28 31 ARG HB3 H 2.018 0.011 . 301 28 31 ARG HG2 H 1.811 0.008 . 302 28 31 ARG HG3 H 1.716 0.009 . 303 28 31 ARG HD2 H 2.970 0.004 . 304 28 31 ARG HD3 H 3.062 0.006 . 305 28 31 ARG C C 175.014 0.000 . 306 28 31 ARG CA C 57.933 0.027 . 307 28 31 ARG CB C 30.524 0.062 . 308 28 31 ARG CG C 27.504 0.043 . 309 28 31 ARG CD C 43.479 0.045 . 310 28 31 ARG N N 118.940 0.048 . 311 29 32 LEU H H 7.256 0.008 . 312 29 32 LEU HA H 4.289 0.007 . 313 29 32 LEU HB2 H 1.525 0.010 . 314 29 32 LEU HB3 H 1.426 0.011 . 315 29 32 LEU HG H 1.801 0.003 . 316 29 32 LEU HD1 H 0.764 0.007 . 317 29 32 LEU HD2 H 0.921 0.012 . 318 29 32 LEU C C 172.633 0.000 . 319 29 32 LEU CA C 54.581 0.029 . 320 29 32 LEU CB C 42.098 0.036 . 321 29 32 LEU CG C 27.072 0.036 . 322 29 32 LEU CD1 C 25.225 0.029 . 323 29 32 LEU CD2 C 23.464 0.045 . 324 29 32 LEU N N 118.673 0.031 . 325 30 33 ALA H H 7.356 0.007 . 326 30 33 ALA HA H 3.828 0.007 . 327 30 33 ALA HB H 1.308 0.006 . 328 30 33 ALA C C 180.081 0.000 . 329 30 33 ALA CA C 54.463 0.013 . 330 30 33 ALA CB C 19.836 0.024 . 331 30 33 ALA N N 127.949 0.025 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HN(CA)CO' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HCCH-TOCSY' '3D HCCCONH' 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_2 _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 24 2 TYR HA H 4.543 0.003 . 2 24 2 TYR HB2 H 3.001 0.008 . 3 24 2 TYR HB3 H 3.001 0.008 . 4 24 2 TYR HD1 H 7.116 0.005 . 5 24 2 TYR HD2 H 7.116 0.005 . 6 24 2 TYR HE1 H 6.837 0.002 . 7 24 2 TYR HE2 H 6.837 0.002 . 8 24 2 TYR C C 175.430 0.021 . 9 24 2 TYR CA C 58.700 0.080 . 10 24 2 TYR CB C 38.731 0.057 . 11 24 2 TYR CD1 C 133.310 0.001 . 12 24 2 TYR CE1 C 118.390 0.002 . 13 25 3 LYS H H 8.075 0.003 . 14 25 3 LYS HA H 4.259 0.009 . 15 25 3 LYS HB2 H 1.795 0.005 . 16 25 3 LYS HB3 H 1.679 0.013 . 17 25 3 LYS HG2 H 1.279 0.003 . 18 25 3 LYS HG3 H 1.279 0.003 . 19 25 3 LYS HD2 H 1.630 0.000 . 20 25 3 LYS HD3 H 1.630 0.000 . 21 25 3 LYS HE2 H 2.981 0.000 . 22 25 3 LYS HE3 H 2.981 0.000 . 23 25 3 LYS C C 175.958 0.008 . 24 25 3 LYS CA C 56.240 0.050 . 25 25 3 LYS CB C 33.766 0.010 . 26 25 3 LYS CG C 24.433 0.000 . 27 25 3 LYS CD C 28.979 0.000 . 28 25 3 LYS CE C 42.066 0.000 . 29 25 3 LYS N N 123.273 0.032 . 30 26 4 ASP H H 8.124 0.006 . 31 26 4 ASP HA H 4.564 0.001 . 32 26 4 ASP HB2 H 2.689 0.009 . 33 26 4 ASP HB3 H 2.678 0.017 . 34 26 4 ASP C C 176.130 0.041 . 35 26 4 ASP CA C 54.811 0.019 . 36 26 4 ASP CB C 41.220 0.000 . 37 26 4 ASP N N 121.310 0.069 . 38 27 5 ASP H H 8.202 0.007 . 39 27 5 ASP HA H 4.594 0.000 . 40 27 5 ASP HB2 H 2.693 0.001 . 41 27 5 ASP HB3 H 2.693 0.001 . 42 27 5 ASP C C 176.408 0.034 . 43 27 5 ASP CA C 54.308 0.000 . 44 27 5 ASP CB C 41.181 0.000 . 45 27 5 ASP N N 120.026 0.056 . 46 28 6 ASP H H 8.228 0.002 . 47 28 6 ASP HA H 4.581 0.000 . 48 28 6 ASP HB2 H 2.712 0.002 . 49 28 6 ASP HB3 H 2.712 0.002 . 50 28 6 ASP C C 176.613 0.042 . 51 28 6 ASP CA C 54.999 0.000 . 52 28 6 ASP CB C 41.353 0.000 . 53 28 6 ASP N N 120.556 0.024 . 54 29 7 ASP H H 8.335 0.014 . 55 29 7 ASP HA H 4.621 0.007 . 56 29 7 ASP HB2 H 2.785 0.006 . 57 29 7 ASP HB3 H 2.783 0.006 . 58 29 7 ASP C C 176.865 0.025 . 59 29 7 ASP CA C 54.560 0.000 . 60 29 7 ASP CB C 41.021 0.049 . 61 29 7 ASP N N 120.567 0.023 . 62 30 8 LYS H H 8.152 0.006 . 63 30 8 LYS HA H 4.436 0.011 . 64 30 8 LYS HB2 H 1.903 0.016 . 65 30 8 LYS HB3 H 1.912 0.018 . 66 30 8 LYS HG2 H 1.498 0.020 . 67 30 8 LYS HG3 H 1.484 0.006 . 68 30 8 LYS HD2 H 1.703 0.010 . 69 30 8 LYS HD3 H 1.703 0.010 . 70 30 8 LYS HE2 H 3.009 0.011 . 71 30 8 LYS HE3 H 3.009 0.011 . 72 30 8 LYS C C 177.038 0.011 . 73 30 8 LYS CA C 56.947 0.039 . 74 30 8 LYS CB C 32.620 0.057 . 75 30 8 LYS CG C 24.261 0.000 . 76 30 8 LYS CD C 29.129 0.068 . 77 30 8 LYS CE C 42.192 0.065 . 78 30 8 LYS N N 120.069 0.043 . 79 31 9 MET H H 8.382 0.006 . 80 31 9 MET HA H 4.653 0.005 . 81 31 9 MET HB2 H 2.710 0.006 . 82 31 9 MET HB3 H 2.542 0.012 . 83 31 9 MET HG2 H 2.592 0.000 . 84 31 9 MET HG3 H 2.256 0.011 . 85 31 9 MET C C 174.905 0.016 . 86 31 9 MET CA C 55.991 0.000 . 87 31 9 MET CB C 33.099 0.049 . 88 31 9 MET CG C 33.071 0.028 . 89 31 9 MET N N 118.243 0.062 . 90 32 10 PHE H H 7.802 0.006 . 91 32 10 PHE HA H 5.351 0.010 . 92 32 10 PHE HB2 H 2.941 0.007 . 93 32 10 PHE HB3 H 3.259 0.009 . 94 32 10 PHE HD1 H 7.105 0.008 . 95 32 10 PHE HD2 H 7.105 0.008 . 96 32 10 PHE HE1 H 7.103 0.005 . 97 32 10 PHE HE2 H 7.103 0.005 . 98 32 10 PHE C C 174.379 0.025 . 99 32 10 PHE CA C 56.737 0.024 . 100 32 10 PHE CB C 41.331 0.019 . 101 32 10 PHE CD2 C 132.204 0.062 . 102 32 10 PHE CE1 C 130.999 0.079 . 103 32 10 PHE N N 121.067 0.017 . 104 33 11 LYS H H 8.447 0.010 . 105 33 11 LYS HA H 4.490 0.007 . 106 33 11 LYS HB2 H 1.391 0.017 . 107 33 11 LYS HB3 H 1.347 0.011 . 108 33 11 LYS HG2 H 0.901 0.007 . 109 33 11 LYS HG3 H 0.682 0.011 . 110 33 11 LYS HD2 H 1.437 0.008 . 111 33 11 LYS HD3 H 1.180 0.008 . 112 33 11 LYS HE2 H 2.486 0.003 . 113 33 11 LYS HE3 H 2.751 0.001 . 114 33 11 LYS C C 174.615 0.009 . 115 33 11 LYS CA C 53.175 0.043 . 116 33 11 LYS CB C 34.356 0.033 . 117 33 11 LYS CG C 23.914 0.011 . 118 33 11 LYS CD C 28.610 0.090 . 119 33 11 LYS CE C 42.567 0.063 . 120 33 11 LYS N N 125.151 0.033 . 121 34 12 LEU H H 8.246 0.007 . 122 34 12 LEU HA H 4.199 0.009 . 123 34 12 LEU HB2 H 1.549 0.004 . 124 34 12 LEU HB3 H 1.645 0.005 . 125 34 12 LEU HG H 1.637 0.004 . 126 34 12 LEU HD1 H 0.977 0.009 . 127 34 12 LEU HD2 H 1.091 0.011 . 128 34 12 LEU C C 177.253 0.008 . 129 34 12 LEU CA C 54.727 0.016 . 130 34 12 LEU CB C 43.998 0.037 . 131 34 12 LEU CG C 27.360 0.037 . 132 34 12 LEU CD1 C 24.849 0.017 . 133 34 12 LEU CD2 C 24.573 0.015 . 134 34 12 LEU N N 123.210 0.044 . 135 35 13 ASN H H 8.425 0.009 . 136 35 13 ASN HA H 4.756 0.005 . 137 35 13 ASN HB2 H 2.868 0.010 . 138 35 13 ASN HB3 H 1.671 0.004 . 139 35 13 ASN HD21 H 5.935 0.009 . 140 35 13 ASN HD22 H 7.339 0.005 . 141 35 13 ASN C C 175.691 0.002 . 142 35 13 ASN CA C 51.434 0.078 . 143 35 13 ASN CB C 36.917 0.025 . 144 35 13 ASN N N 120.370 0.027 . 145 35 13 ASN ND2 N 108.550 0.067 . 146 36 14 THR H H 7.939 0.010 . 147 36 14 THR HA H 4.354 0.009 . 148 36 14 THR HB H 4.469 0.001 . 149 36 14 THR HG2 H 1.226 0.009 . 150 36 14 THR C C 175.316 0.036 . 151 36 14 THR CA C 62.392 0.033 . 152 36 14 THR CB C 68.687 0.006 . 153 36 14 THR CG2 C 22.260 0.000 . 154 36 14 THR N N 116.806 0.043 . 155 37 15 LYS H H 7.180 0.005 . 156 37 15 LYS HA H 4.518 0.008 . 157 37 15 LYS HB2 H 1.394 0.009 . 158 37 15 LYS HB3 H 2.162 0.005 . 159 37 15 LYS HG2 H 1.367 0.002 . 160 37 15 LYS HG3 H 1.370 0.006 . 161 37 15 LYS C C 175.107 0.004 . 162 37 15 LYS CA C 55.293 0.026 . 163 37 15 LYS CB C 33.583 0.037 . 164 37 15 LYS CG C 25.383 0.014 . 165 37 15 LYS N N 118.587 0.072 . 166 38 16 ASN H H 8.066 0.007 . 167 38 16 ASN HA H 4.185 0.012 . 168 38 16 ASN HB2 H 2.588 0.011 . 169 38 16 ASN HB3 H 3.077 0.008 . 170 38 16 ASN C C 174.043 0.010 . 171 38 16 ASN CA C 54.001 0.027 . 172 38 16 ASN CB C 37.185 0.026 . 173 38 16 ASN N N 116.122 0.029 . 174 39 17 ILE H H 7.857 0.009 . 175 39 17 ILE HA H 4.054 0.008 . 176 39 17 ILE HB H 1.633 0.006 . 177 39 17 ILE HG12 H 1.076 0.011 . 178 39 17 ILE HG13 H 1.568 0.010 . 179 39 17 ILE HG2 H 1.110 0.010 . 180 39 17 ILE HD1 H 0.802 0.006 . 181 39 17 ILE C C 176.171 0.007 . 182 39 17 ILE CA C 62.601 0.058 . 183 39 17 ILE CB C 38.224 0.020 . 184 39 17 ILE CG1 C 29.303 0.023 . 185 39 17 ILE CG2 C 19.279 0.013 . 186 39 17 ILE CD1 C 12.848 0.040 . 187 39 17 ILE N N 117.668 0.037 . 188 40 18 LYS H H 8.601 0.006 . 189 40 18 LYS HA H 5.211 0.008 . 190 40 18 LYS HB2 H 1.891 0.008 . 191 40 18 LYS HB3 H 1.706 0.006 . 192 40 18 LYS HG2 H 1.154 0.011 . 193 40 18 LYS HG3 H 1.520 0.010 . 194 40 18 LYS HD2 H 1.491 0.007 . 195 40 18 LYS HD3 H 1.489 0.004 . 196 40 18 LYS HE2 H 2.927 0.001 . 197 40 18 LYS HE3 H 2.927 0.001 . 198 40 18 LYS C C 175.129 0.007 . 199 40 18 LYS CA C 55.020 0.025 . 200 40 18 LYS CB C 37.142 0.077 . 201 40 18 LYS CG C 25.776 0.047 . 202 40 18 LYS CD C 29.531 0.018 . 203 40 18 LYS N N 124.910 0.052 . 204 41 19 VAL H H 9.684 0.007 . 205 41 19 VAL HA H 5.661 0.007 . 206 41 19 VAL HB H 1.778 0.005 . 207 41 19 VAL HG1 H 0.753 0.008 . 208 41 19 VAL HG2 H 1.148 0.010 . 209 41 19 VAL C C 174.320 0.006 . 210 41 19 VAL CA C 58.812 0.015 . 211 41 19 VAL CB C 35.980 0.035 . 212 41 19 VAL CG1 C 20.313 0.073 . 213 41 19 VAL CG2 C 22.935 0.013 . 214 41 19 VAL N N 118.873 0.041 . 215 42 20 LEU H H 9.098 0.008 . 216 42 20 LEU HA H 3.719 0.008 . 217 42 20 LEU HB2 H 1.135 0.003 . 218 42 20 LEU HB3 H 1.981 0.005 . 219 42 20 LEU HG H 1.447 0.003 . 220 42 20 LEU HD1 H 0.667 0.007 . 221 42 20 LEU HD2 H 0.055 0.010 . 222 42 20 LEU C C 176.095 0.004 . 223 42 20 LEU CA C 57.478 0.019 . 224 42 20 LEU CB C 41.578 0.031 . 225 42 20 LEU CG C 26.528 0.031 . 226 42 20 LEU CD1 C 25.483 0.028 . 227 42 20 LEU CD2 C 20.504 0.016 . 228 42 20 LEU N N 127.234 0.066 . 229 43 21 THR H H 7.641 0.008 . 230 43 21 THR HA H 4.739 0.014 . 231 43 21 THR HB H 4.721 0.009 . 232 43 21 THR HG2 H 1.461 0.009 . 233 43 21 THR C C 174.100 0.000 . 234 43 21 THR CA C 60.069 0.018 . 235 43 21 THR CB C 70.709 0.113 . 236 43 21 THR CG2 C 23.192 0.036 . 237 43 21 THR N N 121.329 0.049 . 238 44 22 PRO HA H 4.647 0.013 . 239 44 22 PRO HB2 H 2.414 0.006 . 240 44 22 PRO HB3 H 1.977 0.007 . 241 44 22 PRO HG2 H 1.475 0.005 . 242 44 22 PRO HG3 H 1.909 0.005 . 243 44 22 PRO HD2 H 2.582 0.007 . 244 44 22 PRO HD3 H 3.644 0.008 . 245 44 22 PRO C C 175.975 0.006 . 246 44 22 PRO CA C 64.964 0.000 . 247 44 22 PRO CB C 31.598 0.035 . 248 44 22 PRO CG C 28.312 0.057 . 249 44 22 PRO CD C 50.085 0.037 . 250 45 23 SER H H 8.233 0.007 . 251 45 23 SER HA H 4.761 0.006 . 252 45 23 SER HB2 H 3.905 0.012 . 253 45 23 SER HB3 H 3.887 0.016 . 254 45 23 SER C C 173.551 0.004 . 255 45 23 SER CA C 57.080 0.019 . 256 45 23 SER CB C 63.486 0.031 . 257 45 23 SER N N 111.419 0.046 . 258 46 24 GLY H H 7.694 0.007 . 259 46 24 GLY HA2 H 4.752 0.010 . 260 46 24 GLY HA3 H 3.672 0.010 . 261 46 24 GLY C C 176.252 0.000 . 262 46 24 GLY CA C 43.407 0.025 . 263 46 24 GLY N N 108.814 0.022 . 264 47 25 PHE HA H 4.996 0.009 . 265 47 25 PHE HB2 H 2.918 0.005 . 266 47 25 PHE HB3 H 2.782 0.007 . 267 47 25 PHE HD1 H 7.069 0.007 . 268 47 25 PHE HE1 H 7.309 0.007 . 269 47 25 PHE HE2 H 7.208 0.008 . 270 47 25 PHE C C 176.872 0.003 . 271 47 25 PHE CA C 60.924 0.027 . 272 47 25 PHE CB C 39.140 0.044 . 273 48 26 LYS H H 9.329 0.006 . 274 48 26 LYS HA H 5.069 0.008 . 275 48 26 LYS HB2 H 1.933 0.012 . 276 48 26 LYS HB3 H 1.887 0.016 . 277 48 26 LYS HG2 H 1.686 0.010 . 278 48 26 LYS HG3 H 1.201 0.011 . 279 48 26 LYS HD2 H 1.952 0.005 . 280 48 26 LYS HD3 H 1.717 0.009 . 281 48 26 LYS HE2 H 2.671 0.004 . 282 48 26 LYS HE3 H 2.673 0.005 . 283 48 26 LYS C C 175.953 0.010 . 284 48 26 LYS CA C 52.912 0.028 . 285 48 26 LYS CB C 36.932 0.050 . 286 48 26 LYS CG C 24.414 0.084 . 287 48 26 LYS CD C 28.446 0.059 . 288 48 26 LYS CE C 42.712 0.039 . 289 48 26 LYS N N 122.751 0.064 . 290 49 27 SER H H 8.857 0.008 . 291 49 27 SER HA H 4.571 0.008 . 292 49 27 SER HB2 H 3.905 0.010 . 293 49 27 SER HB3 H 3.905 0.010 . 294 49 27 SER C C 171.560 0.010 . 295 49 27 SER CA C 59.040 0.039 . 296 49 27 SER CB C 64.146 0.030 . 297 49 27 SER N N 115.937 0.026 . 298 50 28 PHE H H 6.812 0.008 . 299 50 28 PHE HA H 5.814 0.010 . 300 50 28 PHE HB2 H 3.049 0.022 . 301 50 28 PHE HB3 H 3.065 0.013 . 302 50 28 PHE HD1 H 7.258 0.009 . 303 50 28 PHE HD2 H 7.258 0.009 . 304 50 28 PHE HE1 H 6.784 0.008 . 305 50 28 PHE HE2 H 6.784 0.008 . 306 50 28 PHE C C 175.711 0.003 . 307 50 28 PHE CA C 54.797 0.015 . 308 50 28 PHE CB C 41.914 0.030 . 309 50 28 PHE CD1 C 133.171 0.018 . 310 50 28 PHE CE1 C 130.443 0.015 . 311 50 28 PHE N N 112.784 0.048 . 312 51 29 SER H H 8.827 0.005 . 313 51 29 SER HA H 4.588 0.008 . 314 51 29 SER HB2 H 4.015 0.008 . 315 51 29 SER HB3 H 4.095 0.004 . 316 51 29 SER C C 176.205 0.004 . 317 51 29 SER CA C 61.898 0.045 . 318 51 29 SER CB C 63.634 0.051 . 319 51 29 SER N N 118.268 0.013 . 320 52 30 GLY H H 7.694 0.006 . 321 52 30 GLY HA2 H 4.582 0.009 . 322 52 30 GLY HA3 H 3.995 0.010 . 323 52 30 GLY C C 169.368 0.005 . 324 52 30 GLY CA C 46.314 0.042 . 325 52 30 GLY N N 106.218 0.021 . 326 53 31 ILE H H 8.770 0.007 . 327 53 31 ILE HA H 5.447 0.007 . 328 53 31 ILE HB H 1.600 0.005 . 329 53 31 ILE HG12 H 1.939 0.007 . 330 53 31 ILE HG13 H 1.314 0.007 . 331 53 31 ILE HG2 H 1.088 0.008 . 332 53 31 ILE HD1 H 0.960 0.006 . 333 53 31 ILE C C 171.044 0.027 . 334 53 31 ILE CA C 58.628 0.024 . 335 53 31 ILE CB C 42.472 0.057 . 336 53 31 ILE CG1 C 28.166 0.036 . 337 53 31 ILE CG2 C 16.474 0.059 . 338 53 31 ILE CD1 C 14.819 0.023 . 339 53 31 ILE N N 118.855 0.072 . 340 54 32 GLN H H 9.095 0.007 . 341 54 32 GLN HA H 5.329 0.009 . 342 54 32 GLN HB2 H 1.903 0.008 . 343 54 32 GLN HB3 H 1.617 0.006 . 344 54 32 GLN HG2 H 1.906 0.003 . 345 54 32 GLN HG3 H 2.042 0.002 . 346 54 32 GLN C C 173.122 0.008 . 347 54 32 GLN CA C 53.827 0.021 . 348 54 32 GLN CB C 33.354 0.015 . 349 54 32 GLN CG C 33.258 0.013 . 350 54 32 GLN N N 127.182 0.034 . 351 55 33 LYS H H 8.238 0.006 . 352 55 33 LYS HA H 4.948 0.006 . 353 55 33 LYS HB2 H 1.547 0.011 . 354 55 33 LYS HB3 H 0.979 0.009 . 355 55 33 LYS HG2 H 0.817 0.008 . 356 55 33 LYS HG3 H 0.405 0.009 . 357 55 33 LYS HD2 H 1.069 0.003 . 358 55 33 LYS HD3 H 0.825 0.009 . 359 55 33 LYS HE2 H 2.198 0.002 . 360 55 33 LYS HE3 H 2.069 0.005 . 361 55 33 LYS C C 175.195 0.009 . 362 55 33 LYS CA C 54.452 0.030 . 363 55 33 LYS CB C 35.753 0.025 . 364 55 33 LYS CG C 24.666 0.012 . 365 55 33 LYS CD C 29.986 0.031 . 366 55 33 LYS CE C 41.462 0.017 . 367 55 33 LYS N N 126.858 0.040 . 368 56 34 VAL H H 9.073 0.010 . 369 56 34 VAL HA H 4.591 0.008 . 370 56 34 VAL HB H 1.884 0.010 . 371 56 34 VAL HG1 H 0.701 0.005 . 372 56 34 VAL HG2 H 0.769 0.011 . 373 56 34 VAL C C 172.609 0.006 . 374 56 34 VAL CA C 59.766 0.049 . 375 56 34 VAL CB C 35.851 0.018 . 376 56 34 VAL CG1 C 20.969 0.082 . 377 56 34 VAL CG2 C 20.679 0.047 . 378 56 34 VAL N N 122.644 0.029 . 379 57 35 TYR H H 8.675 0.008 . 380 57 35 TYR HA H 4.557 0.013 . 381 57 35 TYR HB2 H 2.581 0.007 . 382 57 35 TYR HB3 H 2.581 0.007 . 383 57 35 TYR HD1 H 6.034 0.009 . 384 57 35 TYR HD2 H 6.034 0.009 . 385 57 35 TYR HE1 H 6.372 0.005 . 386 57 35 TYR HE2 H 6.372 0.005 . 387 57 35 TYR C C 175.530 0.008 . 388 57 35 TYR CA C 57.477 0.029 . 389 57 35 TYR CB C 39.828 0.029 . 390 57 35 TYR CD2 C 132.774 0.041 . 391 57 35 TYR CE1 C 117.363 0.042 . 392 57 35 TYR N N 126.622 0.042 . 393 58 36 LYS H H 8.034 0.008 . 394 58 36 LYS HA H 4.679 0.011 . 395 58 36 LYS HB2 H 1.681 0.008 . 396 58 36 LYS HB3 H 1.386 0.006 . 397 58 36 LYS HG2 H 1.294 0.003 . 398 58 36 LYS HG3 H 1.141 0.010 . 399 58 36 LYS HD2 H 1.905 0.006 . 400 58 36 LYS HD3 H 1.678 0.005 . 401 58 36 LYS HE2 H 2.777 0.009 . 402 58 36 LYS HE3 H 2.777 0.009 . 403 58 36 LYS C C 173.873 0.000 . 404 58 36 LYS CA C 51.128 0.000 . 405 58 36 LYS CB C 36.035 0.041 . 406 58 36 LYS CG C 25.889 0.079 . 407 58 36 LYS CD C 28.398 0.060 . 408 58 36 LYS N N 126.628 0.045 . 409 59 37 PRO HA H 4.252 0.003 . 410 59 37 PRO HB2 H 2.335 0.005 . 411 59 37 PRO HB3 H 2.222 0.004 . 412 59 37 PRO HG2 H 2.190 0.004 . 413 59 37 PRO HG3 H 2.046 0.009 . 414 59 37 PRO HD2 H 3.653 0.007 . 415 59 37 PRO HD3 H 3.536 0.006 . 416 59 37 PRO C C 174.389 0.013 . 417 59 37 PRO CA C 63.550 0.060 . 418 59 37 PRO CB C 32.228 0.039 . 419 59 37 PRO CG C 27.085 0.046 . 420 59 37 PRO CD C 50.560 0.063 . 421 60 38 PHE H H 6.995 0.008 . 422 60 38 PHE HA H 5.174 0.009 . 423 60 38 PHE HB2 H 3.130 0.009 . 424 60 38 PHE HB3 H 3.014 0.009 . 425 60 38 PHE HD1 H 6.935 0.004 . 426 60 38 PHE HD2 H 6.935 0.004 . 427 60 38 PHE HE1 H 7.379 0.006 . 428 60 38 PHE HE2 H 7.379 0.006 . 429 60 38 PHE C C 172.446 0.005 . 430 60 38 PHE CA C 55.856 0.021 . 431 60 38 PHE CB C 40.803 0.041 . 432 60 38 PHE CD1 C 132.521 0.041 . 433 60 38 PHE CE1 C 131.159 0.011 . 434 60 38 PHE N N 111.661 0.029 . 435 61 39 TYR H H 8.531 0.007 . 436 61 39 TYR HA H 4.794 0.006 . 437 61 39 TYR HB2 H 2.810 0.007 . 438 61 39 TYR HB3 H 2.892 0.003 . 439 61 39 TYR HD1 H 7.003 0.006 . 440 61 39 TYR HD2 H 7.003 0.006 . 441 61 39 TYR HE1 H 6.498 0.003 . 442 61 39 TYR HE2 H 6.498 0.003 . 443 61 39 TYR C C 172.575 0.014 . 444 61 39 TYR CA C 56.260 0.026 . 445 61 39 TYR CB C 38.870 0.021 . 446 61 39 TYR CD2 C 134.781 0.045 . 447 61 39 TYR CE1 C 117.464 0.045 . 448 61 39 TYR N N 114.281 0.017 . 449 62 40 HIS H H 9.786 0.006 . 450 62 40 HIS HA H 5.179 0.009 . 451 62 40 HIS HB2 H 3.193 0.012 . 452 62 40 HIS HB3 H 2.936 0.010 . 453 62 40 HIS HD2 H 6.714 0.008 . 454 62 40 HIS CA C 56.249 0.052 . 455 62 40 HIS CB C 30.473 0.025 . 456 62 40 HIS CD2 C 123.133 0.048 . 457 62 40 HIS N N 117.330 0.040 . 458 63 41 HIS H H 9.614 0.008 . 459 63 41 HIS HA H 5.626 0.010 . 460 63 41 HIS HB2 H 2.809 0.009 . 461 63 41 HIS HB3 H 3.514 0.011 . 462 63 41 HIS HD2 H 6.890 0.009 . 463 63 41 HIS CA C 52.769 0.043 . 464 63 41 HIS CB C 33.007 0.047 . 465 63 41 HIS CD2 C 115.576 0.076 . 466 63 41 HIS N N 123.794 0.030 . 467 64 42 ILE H H 9.518 0.008 . 468 64 42 ILE HA H 4.922 0.008 . 469 64 42 ILE HB H 1.626 0.010 . 470 64 42 ILE HG12 H 1.708 0.007 . 471 64 42 ILE HG13 H 0.814 0.010 . 472 64 42 ILE HG2 H 0.254 0.005 . 473 64 42 ILE HD1 H 0.864 0.008 . 474 64 42 ILE C C 174.843 0.006 . 475 64 42 ILE CA C 60.152 0.027 . 476 64 42 ILE CB C 39.922 0.030 . 477 64 42 ILE CG1 C 28.256 0.048 . 478 64 42 ILE CG2 C 18.474 0.028 . 479 64 42 ILE CD1 C 14.273 0.019 . 480 64 42 ILE N N 128.152 0.034 . 481 65 43 ILE H H 8.091 0.007 . 482 65 43 ILE HA H 4.592 0.009 . 483 65 43 ILE HB H 1.529 0.007 . 484 65 43 ILE HG12 H 1.038 0.009 . 485 65 43 ILE HG13 H 0.731 0.007 . 486 65 43 ILE HG2 H 1.043 0.008 . 487 65 43 ILE HD1 H 0.190 0.007 . 488 65 43 ILE C C 175.328 0.018 . 489 65 43 ILE CA C 60.657 0.018 . 490 65 43 ILE CB C 41.320 0.044 . 491 65 43 ILE CG1 C 27.370 0.026 . 492 65 43 ILE CG2 C 17.158 0.040 . 493 65 43 ILE CD1 C 12.895 0.036 . 494 65 43 ILE N N 124.598 0.044 . 495 66 44 PHE H H 8.794 0.009 . 496 66 44 PHE HA H 5.502 0.010 . 497 66 44 PHE HB2 H 3.157 0.020 . 498 66 44 PHE HB3 H 3.182 0.017 . 499 66 44 PHE HD1 H 7.023 0.008 . 500 66 44 PHE HD2 H 7.023 0.008 . 501 66 44 PHE HE1 H 6.893 0.007 . 502 66 44 PHE HE2 H 6.893 0.007 . 503 66 44 PHE C C 177.655 0.018 . 504 66 44 PHE CA C 57.067 0.012 . 505 66 44 PHE CB C 41.937 0.022 . 506 66 44 PHE CD1 C 132.495 0.034 . 507 66 44 PHE CE2 C 130.510 0.044 . 508 66 44 PHE N N 125.393 0.052 . 509 67 45 ASP H H 9.186 0.007 . 510 67 45 ASP HA H 4.320 0.007 . 511 67 45 ASP HB2 H 3.077 0.004 . 512 67 45 ASP HB3 H 2.570 0.010 . 513 67 45 ASP C C 175.901 0.005 . 514 67 45 ASP CA C 56.060 0.022 . 515 67 45 ASP CB C 40.414 0.035 . 516 67 45 ASP N N 121.203 0.030 . 517 68 46 ASP H H 7.948 0.010 . 518 68 46 ASP HA H 4.731 0.007 . 519 68 46 ASP HB2 H 2.765 0.009 . 520 68 46 ASP HB3 H 3.138 0.007 . 521 68 46 ASP C C 177.311 0.003 . 522 68 46 ASP CA C 53.000 0.114 . 523 68 46 ASP CB C 40.006 0.030 . 524 68 46 ASP N N 118.671 0.057 . 525 69 47 GLY H H 8.311 0.006 . 526 69 47 GLY HA2 H 4.401 0.009 . 527 69 47 GLY HA3 H 3.789 0.012 . 528 69 47 GLY C C 174.700 0.015 . 529 69 47 GLY CA C 45.176 0.027 . 530 69 47 GLY N N 109.153 0.016 . 531 70 48 SER H H 8.227 0.007 . 532 70 48 SER HA H 4.636 0.009 . 533 70 48 SER HB2 H 3.971 0.011 . 534 70 48 SER HB3 H 4.145 0.012 . 535 70 48 SER C C 172.116 0.011 . 536 70 48 SER CA C 59.611 0.000 . 537 70 48 SER CB C 64.591 0.040 . 538 70 48 SER N N 117.663 0.065 . 539 71 49 GLU H H 8.460 0.007 . 540 71 49 GLU HA H 5.734 0.009 . 541 71 49 GLU HB2 H 2.234 0.012 . 542 71 49 GLU HB3 H 2.093 0.012 . 543 71 49 GLU HG2 H 2.452 0.007 . 544 71 49 GLU HG3 H 2.235 0.006 . 545 71 49 GLU C C 174.773 0.010 . 546 71 49 GLU CA C 54.238 0.021 . 547 71 49 GLU CB C 34.787 0.058 . 548 71 49 GLU CG C 34.979 0.032 . 549 71 49 GLU N N 115.861 0.047 . 550 72 50 ILE H H 9.356 0.010 . 551 72 50 ILE HA H 4.901 0.009 . 552 72 50 ILE HB H 1.998 0.004 . 553 72 50 ILE HG12 H 1.700 0.008 . 554 72 50 ILE HG13 H 1.593 0.011 . 555 72 50 ILE HG2 H 1.072 0.011 . 556 72 50 ILE HD1 H 1.098 0.008 . 557 72 50 ILE C C 173.404 0.010 . 558 72 50 ILE CA C 58.783 0.053 . 559 72 50 ILE CB C 42.357 0.068 . 560 72 50 ILE CG1 C 28.327 0.087 . 561 72 50 ILE CG2 C 18.369 0.044 . 562 72 50 ILE CD1 C 12.433 0.042 . 563 72 50 ILE N N 119.289 0.051 . 564 73 51 LYS H H 9.058 0.008 . 565 73 51 LYS HA H 6.053 0.008 . 566 73 51 LYS HB2 H 1.424 0.008 . 567 73 51 LYS HB3 H 2.033 0.005 . 568 73 51 LYS HG2 H 1.270 0.008 . 569 73 51 LYS HG3 H 1.270 0.008 . 570 73 51 LYS HD2 H 1.411 0.008 . 571 73 51 LYS HD3 H 1.325 0.012 . 572 73 51 LYS HE2 H 2.703 0.003 . 573 73 51 LYS HE3 H 2.382 0.004 . 574 73 51 LYS C C 176.032 0.007 . 575 73 51 LYS CA C 54.829 0.021 . 576 73 51 LYS CB C 32.838 0.033 . 577 73 51 LYS CG C 26.396 0.045 . 578 73 51 LYS CD C 29.165 0.015 . 579 73 51 LYS CE C 41.351 0.030 . 580 73 51 LYS N N 127.716 0.044 . 581 74 52 CYS H H 9.426 0.006 . 582 74 52 CYS HA H 5.525 0.009 . 583 74 52 CYS HB2 H 2.568 0.015 . 584 74 52 CYS HB3 H 3.107 0.006 . 585 74 52 CYS C C 172.146 0.012 . 586 74 52 CYS CA C 55.342 0.017 . 587 74 52 CYS CB C 33.381 0.070 . 588 74 52 CYS N N 116.698 0.038 . 589 75 53 SER H H 8.770 0.007 . 590 75 53 SER HA H 4.587 0.010 . 591 75 53 SER HB2 H 4.536 0.001 . 592 75 53 SER HB3 H 3.809 0.010 . 593 75 53 SER C C 175.070 0.003 . 594 75 53 SER CA C 58.288 0.003 . 595 75 53 SER CB C 64.537 0.066 . 596 75 53 SER N N 114.297 0.062 . 597 76 54 ASP H H 9.101 0.008 . 598 76 54 ASP HA H 4.100 0.009 . 599 76 54 ASP HB2 H 2.835 0.009 . 600 76 54 ASP HB3 H 3.076 0.012 . 601 76 54 ASP C C 175.285 0.034 . 602 76 54 ASP CA C 57.326 0.013 . 603 76 54 ASP CB C 40.927 0.015 . 604 76 54 ASP N N 118.688 0.013 . 605 77 55 ASN H H 7.789 0.009 . 606 77 55 ASN HA H 5.002 0.007 . 607 77 55 ASN HB2 H 2.802 0.010 . 608 77 55 ASN HB3 H 2.550 0.009 . 609 77 55 ASN C C 175.068 0.006 . 610 77 55 ASN CA C 51.852 0.042 . 611 77 55 ASN CB C 38.771 0.058 . 612 77 55 ASN N N 113.210 0.033 . 613 78 56 HIS H H 7.462 0.006 . 614 78 56 HIS HA H 4.140 0.012 . 615 78 56 HIS HB2 H 3.344 0.007 . 616 78 56 HIS HB3 H 3.104 0.013 . 617 78 56 HIS HD2 H 7.111 0.000 . 618 78 56 HIS CA C 58.474 0.000 . 619 78 56 HIS CB C 29.477 0.052 . 620 78 56 HIS CD2 C 119.956 0.000 . 621 78 56 HIS N N 120.948 0.025 . 622 79 57 SER HA H 4.980 0.005 . 623 79 57 SER HB2 H 3.077 0.004 . 624 79 57 SER HB3 H 3.155 0.004 . 625 79 57 SER C C 172.363 0.003 . 626 79 57 SER CA C 56.675 0.035 . 627 79 57 SER CB C 66.879 0.036 . 628 80 58 PHE H H 8.726 0.007 . 629 80 58 PHE HA H 4.946 0.006 . 630 80 58 PHE HB2 H 3.093 0.009 . 631 80 58 PHE HB3 H 2.775 0.009 . 632 80 58 PHE HD1 H 7.372 0.009 . 633 80 58 PHE HD2 H 7.372 0.009 . 634 80 58 PHE HE1 H 7.086 0.010 . 635 80 58 PHE HE2 H 7.086 0.010 . 636 80 58 PHE C C 177.415 0.005 . 637 80 58 PHE CA C 57.594 0.014 . 638 80 58 PHE CB C 42.784 0.077 . 639 80 58 PHE CD1 C 133.650 0.054 . 640 80 58 PHE CE2 C 130.006 0.051 . 641 80 58 PHE N N 117.821 0.046 . 642 81 59 GLY H H 7.791 0.009 . 643 81 59 GLY HA2 H 4.488 0.009 . 644 81 59 GLY HA3 H 3.575 0.007 . 645 81 59 GLY C C 172.848 0.000 . 646 81 59 GLY CA C 44.973 0.024 . 647 81 59 GLY N N 105.326 0.041 . 648 82 60 LYS HA H 4.131 0.009 . 649 82 60 LYS HB2 H 1.876 0.008 . 650 82 60 LYS HB3 H 1.795 0.005 . 651 82 60 LYS HG2 H 1.504 0.008 . 652 82 60 LYS HG3 H 1.504 0.008 . 653 82 60 LYS HE2 H 3.008 0.000 . 654 82 60 LYS HE3 H 3.008 0.000 . 655 82 60 LYS C C 177.761 0.025 . 656 82 60 LYS CA C 58.851 0.029 . 657 82 60 LYS CB C 32.396 0.061 . 658 82 60 LYS CG C 24.563 0.000 . 659 82 60 LYS CE C 42.201 0.000 . 660 83 61 ASP H H 8.703 0.002 . 661 83 61 ASP HA H 4.490 0.007 . 662 83 61 ASP HB2 H 2.800 0.009 . 663 83 61 ASP HB3 H 2.551 0.006 . 664 83 61 ASP C C 174.998 0.005 . 665 83 61 ASP CA C 54.491 0.011 . 666 83 61 ASP CB C 40.274 0.082 . 667 83 61 ASP N N 114.695 0.081 . 668 84 62 LYS H H 7.773 0.004 . 669 84 62 LYS HA H 3.182 0.008 . 670 84 62 LYS HB2 H 1.477 0.013 . 671 84 62 LYS HB3 H 1.816 0.010 . 672 84 62 LYS HG2 H 0.578 0.008 . 673 84 62 LYS HG3 H 1.079 0.010 . 674 84 62 LYS HD2 H 1.255 0.005 . 675 84 62 LYS HD3 H 1.195 0.002 . 676 84 62 LYS HE3 H 2.546 0.007 . 677 84 62 LYS C C 175.004 0.003 . 678 84 62 LYS CA C 57.736 0.016 . 679 84 62 LYS CB C 28.903 0.042 . 680 84 62 LYS CG C 25.002 0.042 . 681 84 62 LYS CD C 29.259 0.085 . 682 84 62 LYS N N 117.354 0.036 . 683 85 63 ILE H H 8.396 0.007 . 684 85 63 ILE HA H 3.989 0.009 . 685 85 63 ILE HB H 1.919 0.008 . 686 85 63 ILE HG12 H 1.325 0.009 . 687 85 63 ILE HG13 H 1.543 0.009 . 688 85 63 ILE HG2 H 0.904 0.009 . 689 85 63 ILE HD1 H 0.889 0.006 . 690 85 63 ILE C C 177.331 0.004 . 691 85 63 ILE CA C 60.860 0.017 . 692 85 63 ILE CB C 38.204 0.038 . 693 85 63 ILE CG1 C 27.612 0.034 . 694 85 63 ILE CG2 C 17.563 0.019 . 695 85 63 ILE CD1 C 11.919 0.039 . 696 85 63 ILE N N 121.396 0.055 . 697 86 64 LYS H H 8.528 0.009 . 698 86 64 LYS HA H 4.547 0.010 . 699 86 64 LYS HB2 H 1.850 0.007 . 700 86 64 LYS HB3 H 1.850 0.007 . 701 86 64 LYS HG2 H 1.572 0.009 . 702 86 64 LYS HG3 H 1.388 0.007 . 703 86 64 LYS HE2 H 2.982 0.000 . 704 86 64 LYS HE3 H 2.982 0.000 . 705 86 64 LYS C C 179.898 0.007 . 706 86 64 LYS CA C 56.413 0.032 . 707 86 64 LYS CB C 34.087 0.055 . 708 86 64 LYS CG C 25.443 0.012 . 709 86 64 LYS CE C 42.186 0.000 . 710 86 64 LYS N N 128.029 0.024 . 711 87 65 ALA H H 8.850 0.009 . 712 87 65 ALA HA H 3.990 0.011 . 713 87 65 ALA HB H 1.339 0.011 . 714 87 65 ALA C C 178.211 0.002 . 715 87 65 ALA CA C 56.031 0.006 . 716 87 65 ALA CB C 19.095 0.013 . 717 87 65 ALA N N 126.451 0.062 . 718 88 66 SER H H 7.926 0.010 . 719 88 66 SER HA H 3.828 0.014 . 720 88 66 SER HB2 H 4.083 0.005 . 721 88 66 SER HB3 H 3.910 0.004 . 722 88 66 SER C C 175.684 0.004 . 723 88 66 SER CA C 59.812 0.009 . 724 88 66 SER CB C 62.884 0.045 . 725 88 66 SER N N 107.810 0.046 . 726 89 67 THR H H 7.868 0.005 . 727 89 67 THR HA H 4.474 0.006 . 728 89 67 THR HB H 4.448 0.005 . 729 89 67 THR HG2 H 1.258 0.007 . 730 89 67 THR C C 174.275 0.012 . 731 89 67 THR CA C 61.942 0.029 . 732 89 67 THR CB C 70.271 0.013 . 733 89 67 THR CG2 C 22.098 0.019 . 734 89 67 THR N N 111.533 0.045 . 735 90 68 ILE H H 7.013 0.009 . 736 90 68 ILE HA H 3.945 0.007 . 737 90 68 ILE HB H 1.738 0.012 . 738 90 68 ILE HG12 H 1.823 0.009 . 739 90 68 ILE HG13 H 1.076 0.011 . 740 90 68 ILE HG2 H 0.882 0.008 . 741 90 68 ILE HD1 H 0.840 0.007 . 742 90 68 ILE C C 175.804 0.010 . 743 90 68 ILE CA C 62.608 0.048 . 744 90 68 ILE CB C 38.287 0.020 . 745 90 68 ILE CG1 C 27.537 0.037 . 746 90 68 ILE CG2 C 19.105 0.037 . 747 90 68 ILE CD1 C 14.818 0.021 . 748 90 68 ILE N N 123.263 0.029 . 749 91 69 LYS H H 8.911 0.007 . 750 91 69 LYS HA H 4.632 0.013 . 751 91 69 LYS HB2 H 1.746 0.010 . 752 91 69 LYS HB3 H 1.746 0.010 . 753 91 69 LYS HG2 H 1.528 0.015 . 754 91 69 LYS HG3 H 1.470 0.016 . 755 91 69 LYS HD2 H 1.724 0.001 . 756 91 69 LYS HD3 H 1.724 0.001 . 757 91 69 LYS HE2 H 3.084 0.003 . 758 91 69 LYS HE3 H 3.084 0.003 . 759 91 69 LYS C C 176.387 0.011 . 760 91 69 LYS CA C 54.075 0.000 . 761 91 69 LYS CB C 34.186 0.042 . 762 91 69 LYS CG C 24.372 0.030 . 763 91 69 LYS CD C 28.704 0.000 . 764 91 69 LYS CE C 41.954 0.006 . 765 91 69 LYS N N 130.832 0.048 . 766 92 70 VAL H H 8.265 0.011 . 767 92 70 VAL HA H 3.211 0.009 . 768 92 70 VAL HB H 1.818 0.003 . 769 92 70 VAL HG1 H 0.879 0.012 . 770 92 70 VAL HG2 H 0.838 0.010 . 771 92 70 VAL C C 177.743 0.016 . 772 92 70 VAL CA C 65.504 0.022 . 773 92 70 VAL CB C 31.233 0.042 . 774 92 70 VAL CG1 C 22.633 0.013 . 775 92 70 VAL CG2 C 21.037 0.020 . 776 92 70 VAL N N 120.391 0.013 . 777 93 71 GLY H H 9.026 0.010 . 778 93 71 GLY HA2 H 4.446 0.011 . 779 93 71 GLY HA3 H 3.272 0.015 . 780 93 71 GLY C C 174.050 0.038 . 781 93 71 GLY CA C 44.858 0.024 . 782 93 71 GLY N N 117.220 0.023 . 783 94 72 ASP H H 7.985 0.009 . 784 94 72 ASP HA H 4.686 0.007 . 785 94 72 ASP HB2 H 2.612 0.011 . 786 94 72 ASP HB3 H 2.969 0.008 . 787 94 72 ASP C C 174.549 0.012 . 788 94 72 ASP CA C 54.584 0.000 . 789 94 72 ASP CB C 41.437 0.018 . 790 94 72 ASP N N 120.825 0.142 . 791 95 73 TYR H H 8.500 0.012 . 792 95 73 TYR HA H 5.202 0.009 . 793 95 73 TYR HB2 H 2.826 0.013 . 794 95 73 TYR HB3 H 2.572 0.006 . 795 95 73 TYR HD1 H 6.888 0.009 . 796 95 73 TYR HD2 H 6.888 0.009 . 797 95 73 TYR C C 176.267 0.005 . 798 95 73 TYR CA C 57.204 0.044 . 799 95 73 TYR CB C 41.074 0.031 . 800 95 73 TYR CD1 C 133.217 0.133 . 801 95 73 TYR N N 116.522 0.029 . 802 96 74 LEU H H 9.331 0.008 . 803 96 74 LEU HA H 4.555 0.011 . 804 96 74 LEU HB2 H 1.824 0.011 . 805 96 74 LEU HB3 H 1.133 0.011 . 806 96 74 LEU HG H 1.202 0.007 . 807 96 74 LEU HD1 H 0.836 0.010 . 808 96 74 LEU HD2 H 0.365 0.004 . 809 96 74 LEU C C 174.863 0.002 . 810 96 74 LEU CA C 54.038 0.064 . 811 96 74 LEU CB C 44.764 0.017 . 812 96 74 LEU CG C 27.610 0.102 . 813 96 74 LEU CD1 C 24.133 0.030 . 814 96 74 LEU CD2 C 25.461 0.033 . 815 96 74 LEU N N 125.064 0.042 . 816 97 75 GLN H H 9.281 0.007 . 817 97 75 GLN HA H 3.780 0.008 . 818 97 75 GLN HB2 H 1.810 0.006 . 819 97 75 GLN HB3 H 2.340 0.009 . 820 97 75 GLN HG2 H 2.317 0.009 . 821 97 75 GLN HG3 H 2.580 0.008 . 822 97 75 GLN HE21 H 7.944 0.003 . 823 97 75 GLN HE22 H 7.330 0.005 . 824 97 75 GLN C C 175.786 0.010 . 825 97 75 GLN CA C 56.528 0.022 . 826 97 75 GLN CB C 26.068 0.025 . 827 97 75 GLN CG C 34.357 0.078 . 828 97 75 GLN N N 123.302 0.039 . 829 97 75 GLN NE2 N 109.579 0.063 . 830 98 76 GLY H H 8.399 0.007 . 831 98 76 GLY HA2 H 4.229 0.015 . 832 98 76 GLY HA3 H 3.617 0.009 . 833 98 76 GLY C C 173.956 0.018 . 834 98 76 GLY CA C 45.272 0.017 . 835 98 76 GLY N N 102.311 0.062 . 836 99 77 LYS H H 7.999 0.009 . 837 99 77 LYS HA H 4.650 0.013 . 838 99 77 LYS HB2 H 1.574 0.010 . 839 99 77 LYS HB3 H 1.716 0.009 . 840 99 77 LYS HG2 H 1.182 0.012 . 841 99 77 LYS HG3 H 1.182 0.012 . 842 99 77 LYS HD2 H 1.183 0.008 . 843 99 77 LYS HD3 H 0.810 0.008 . 844 99 77 LYS HE2 H 2.637 0.005 . 845 99 77 LYS HE3 H 2.637 0.005 . 846 99 77 LYS C C 174.575 0.017 . 847 99 77 LYS CA C 55.403 0.000 . 848 99 77 LYS CB C 34.660 0.090 . 849 99 77 LYS CG C 24.755 0.056 . 850 99 77 LYS CD C 29.129 0.036 . 851 99 77 LYS CE C 42.245 0.035 . 852 99 77 LYS N N 121.649 0.080 . 853 100 78 LYS H H 8.451 0.008 . 854 100 78 LYS HA H 4.036 0.009 . 855 100 78 LYS HB2 H 1.418 0.006 . 856 100 78 LYS HB3 H 1.225 0.007 . 857 100 78 LYS HG2 H 0.563 0.011 . 858 100 78 LYS HG3 H 0.874 0.010 . 859 100 78 LYS HD2 H 1.515 0.010 . 860 100 78 LYS HD3 H 1.515 0.010 . 861 100 78 LYS HE2 H 2.840 0.005 . 862 100 78 LYS HE3 H 2.840 0.005 . 863 100 78 LYS C C 176.329 0.014 . 864 100 78 LYS CA C 55.769 0.038 . 865 100 78 LYS CB C 34.234 0.042 . 866 100 78 LYS CG C 25.035 0.056 . 867 100 78 LYS CD C 29.610 0.042 . 868 100 78 LYS N N 125.085 0.039 . 869 101 79 VAL H H 8.803 0.009 . 870 101 79 VAL HA H 3.663 0.009 . 871 101 79 VAL HB H 2.107 0.009 . 872 101 79 VAL HG1 H 0.789 0.008 . 873 101 79 VAL HG2 H 0.529 0.008 . 874 101 79 VAL C C 176.310 0.004 . 875 101 79 VAL CA C 63.839 0.023 . 876 101 79 VAL CB C 31.857 0.040 . 877 101 79 VAL CG1 C 21.588 0.038 . 878 101 79 VAL CG2 C 21.571 0.021 . 879 101 79 VAL N N 126.927 0.034 . 880 102 80 LEU H H 9.089 0.007 . 881 102 80 LEU HA H 4.352 0.007 . 882 102 80 LEU HB2 H 1.332 0.013 . 883 102 80 LEU HB3 H 1.367 0.010 . 884 102 80 LEU HD1 H 0.877 0.006 . 885 102 80 LEU HD2 H 0.765 0.009 . 886 102 80 LEU C C 176.120 0.066 . 887 102 80 LEU CA C 55.355 0.027 . 888 102 80 LEU CB C 43.634 0.022 . 889 102 80 LEU CD1 C 25.920 0.036 . 890 102 80 LEU CD2 C 22.422 0.015 . 891 102 80 LEU N N 128.830 0.040 . 892 103 81 TYR H H 7.475 0.006 . 893 103 81 TYR HA H 4.484 0.009 . 894 103 81 TYR HB2 H 2.626 0.008 . 895 103 81 TYR HB3 H 2.751 0.009 . 896 103 81 TYR HD1 H 6.964 0.010 . 897 103 81 TYR HD2 H 6.964 0.010 . 898 103 81 TYR HE1 H 6.679 0.005 . 899 103 81 TYR HE2 H 6.679 0.005 . 900 103 81 TYR C C 173.877 0.011 . 901 103 81 TYR CA C 57.409 0.028 . 902 103 81 TYR CB C 42.977 0.035 . 903 103 81 TYR CD2 C 133.795 0.041 . 904 103 81 TYR CE1 C 118.212 0.044 . 905 103 81 TYR N N 116.828 0.033 . 906 104 82 ASN H H 8.590 0.007 . 907 104 82 ASN HA H 5.043 0.008 . 908 104 82 ASN HB2 H 2.836 0.008 . 909 104 82 ASN HB3 H 2.270 0.007 . 910 104 82 ASN HD21 H 6.393 0.009 . 911 104 82 ASN HD22 H 7.770 0.006 . 912 104 82 ASN C C 174.022 0.027 . 913 104 82 ASN CA C 52.972 0.030 . 914 104 82 ASN CB C 37.317 0.031 . 915 104 82 ASN N N 121.430 0.027 . 916 104 82 ASN ND2 N 107.223 0.057 . 917 105 83 GLU H H 8.301 0.010 . 918 105 83 GLU HA H 4.489 0.008 . 919 105 83 GLU HB2 H 1.940 0.009 . 920 105 83 GLU HB3 H 1.662 0.011 . 921 105 83 GLU HG2 H 2.094 0.006 . 922 105 83 GLU HG3 H 1.827 0.005 . 923 105 83 GLU C C 175.333 0.012 . 924 105 83 GLU CA C 53.993 0.049 . 925 105 83 GLU CB C 32.968 0.049 . 926 105 83 GLU CG C 35.683 0.021 . 927 105 83 GLU N N 122.984 0.085 . 928 106 84 ILE H H 8.332 0.009 . 929 106 84 ILE HA H 3.966 0.010 . 930 106 84 ILE HB H 1.453 0.006 . 931 106 84 ILE HG12 H 1.104 0.006 . 932 106 84 ILE HG13 H 0.175 0.008 . 933 106 84 ILE HG2 H 0.454 0.007 . 934 106 84 ILE HD1 H 0.592 0.010 . 935 106 84 ILE C C 175.793 0.017 . 936 106 84 ILE CA C 61.310 0.028 . 937 106 84 ILE CB C 38.085 0.035 . 938 106 84 ILE CG1 C 27.981 0.060 . 939 106 84 ILE CG2 C 17.629 0.033 . 940 106 84 ILE CD1 C 13.326 0.039 . 941 106 84 ILE N N 122.605 0.025 . 942 107 85 VAL H H 9.049 0.009 . 943 107 85 VAL HA H 3.843 0.007 . 944 107 85 VAL HB H 0.563 0.003 . 945 107 85 VAL HG1 H 0.639 0.009 . 946 107 85 VAL HG2 H 0.711 0.008 . 947 107 85 VAL C C 176.264 0.010 . 948 107 85 VAL CA C 61.707 0.014 . 949 107 85 VAL CB C 31.433 0.014 . 950 107 85 VAL CG1 C 20.748 0.015 . 951 107 85 VAL CG2 C 21.162 0.026 . 952 107 85 VAL N N 131.179 0.050 . 953 108 86 GLU H H 8.760 0.007 . 954 108 86 GLU HA H 4.461 0.007 . 955 108 86 GLU HB2 H 1.822 0.007 . 956 108 86 GLU HB3 H 2.111 0.008 . 957 108 86 GLU HG2 H 2.115 0.006 . 958 108 86 GLU HG3 H 1.937 0.007 . 959 108 86 GLU C C 175.102 0.013 . 960 108 86 GLU CA C 55.243 0.023 . 961 108 86 GLU CB C 27.566 0.015 . 962 108 86 GLU CG C 36.471 0.042 . 963 108 86 GLU N N 130.191 0.012 . 964 109 87 GLU H H 7.634 0.005 . 965 109 87 GLU HA H 4.423 0.006 . 966 109 87 GLU HB2 H 2.008 0.007 . 967 109 87 GLU HB3 H 1.854 0.009 . 968 109 87 GLU HG2 H 2.237 0.015 . 969 109 87 GLU HG3 H 2.288 0.010 . 970 109 87 GLU C C 173.473 0.011 . 971 109 87 GLU CA C 55.182 0.015 . 972 109 87 GLU CB C 33.515 0.035 . 973 109 87 GLU CG C 36.242 0.027 . 974 109 87 GLU N N 123.795 0.039 . 975 110 88 GLY H H 7.980 0.006 . 976 110 88 GLY HA2 H 3.650 0.009 . 977 110 88 GLY HA3 H 4.280 0.009 . 978 110 88 GLY C C 174.355 0.007 . 979 110 88 GLY CA C 45.445 0.044 . 980 110 88 GLY N N 107.702 0.027 . 981 111 89 ILE H H 8.185 0.009 . 982 111 89 ILE HA H 4.374 0.006 . 983 111 89 ILE HB H 1.545 0.009 . 984 111 89 ILE HG12 H 0.821 0.008 . 985 111 89 ILE HG13 H 1.309 0.007 . 986 111 89 ILE HG2 H 0.436 0.008 . 987 111 89 ILE HD1 H 0.049 0.011 . 988 111 89 ILE C C 171.880 0.002 . 989 111 89 ILE CA C 60.123 0.026 . 990 111 89 ILE CB C 42.193 0.035 . 991 111 89 ILE CG1 C 27.566 0.034 . 992 111 89 ILE CG2 C 15.279 0.033 . 993 111 89 ILE CD1 C 12.908 0.029 . 994 111 89 ILE N N 123.057 0.066 . 995 112 90 TYR H H 7.947 0.008 . 996 112 90 TYR HA H 4.905 0.008 . 997 112 90 TYR HB2 H 2.763 0.008 . 998 112 90 TYR HB3 H 2.252 0.006 . 999 112 90 TYR HD1 H 6.990 0.010 . 1000 112 90 TYR HD2 H 6.990 0.010 . 1001 112 90 TYR C C 174.195 0.016 . 1002 112 90 TYR CA C 58.499 0.035 . 1003 112 90 TYR CB C 38.913 0.023 . 1004 112 90 TYR CD1 C 133.208 0.028 . 1005 112 90 TYR N N 120.935 0.015 . 1006 113 91 LEU H H 8.980 0.005 . 1007 113 91 LEU HA H 4.754 0.010 . 1008 113 91 LEU HB2 H 1.341 0.010 . 1009 113 91 LEU HB3 H 1.159 0.009 . 1010 113 91 LEU HG H 1.294 0.006 . 1011 113 91 LEU HD1 H 0.361 0.009 . 1012 113 91 LEU HD2 H 0.554 0.006 . 1013 113 91 LEU C C 174.571 0.023 . 1014 113 91 LEU CA C 52.428 0.000 . 1015 113 91 LEU CB C 46.728 0.041 . 1016 113 91 LEU CG C 26.079 0.068 . 1017 113 91 LEU CD1 C 22.881 0.109 . 1018 113 91 LEU CD2 C 27.674 0.021 . 1019 113 91 LEU N N 122.654 0.040 . 1020 114 92 TYR H H 10.128 0.011 . 1021 114 92 TYR HA H 5.819 0.009 . 1022 114 92 TYR HB2 H 2.775 0.011 . 1023 114 92 TYR HB3 H 2.631 0.008 . 1024 114 92 TYR HD1 H 6.791 0.006 . 1025 114 92 TYR HD2 H 6.791 0.006 . 1026 114 92 TYR HE1 H 6.184 0.008 . 1027 114 92 TYR HE2 H 6.184 0.008 . 1028 114 92 TYR C C 175.868 0.013 . 1029 114 92 TYR CA C 56.771 0.026 . 1030 114 92 TYR CB C 44.159 0.040 . 1031 114 92 TYR CD1 C 132.585 0.108 . 1032 114 92 TYR CE1 C 117.232 0.063 . 1033 114 92 TYR N N 117.032 0.027 . 1034 115 93 ASP H H 8.911 0.007 . 1035 115 93 ASP HA H 5.124 0.007 . 1036 115 93 ASP HB2 H 2.882 0.015 . 1037 115 93 ASP HB3 H 2.912 0.010 . 1038 115 93 ASP C C 174.881 0.002 . 1039 115 93 ASP CA C 53.111 0.030 . 1040 115 93 ASP CB C 44.907 0.036 . 1041 115 93 ASP N N 118.215 0.052 . 1042 116 94 LEU H H 7.879 0.008 . 1043 116 94 LEU HA H 4.899 0.008 . 1044 116 94 LEU HB2 H 0.728 0.008 . 1045 116 94 LEU HB3 H 0.906 0.008 . 1046 116 94 LEU HG H 1.234 0.008 . 1047 116 94 LEU HD1 H -0.359 0.007 . 1048 116 94 LEU HD2 H 0.145 0.007 . 1049 116 94 LEU C C 174.483 0.005 . 1050 116 94 LEU CA C 53.667 0.018 . 1051 116 94 LEU CB C 42.609 0.053 . 1052 116 94 LEU CG C 26.638 0.080 . 1053 116 94 LEU CD1 C 25.576 0.035 . 1054 116 94 LEU CD2 C 22.066 0.019 . 1055 116 94 LEU N N 120.409 0.041 . 1056 117 95 LEU H H 7.820 0.008 . 1057 117 95 LEU HA H 4.926 0.010 . 1058 117 95 LEU HB2 H 1.606 0.010 . 1059 117 95 LEU HB3 H 1.434 0.009 . 1060 117 95 LEU HG H 1.597 0.005 . 1061 117 95 LEU HD1 H 0.789 0.010 . 1062 117 95 LEU HD2 H 0.800 0.011 . 1063 117 95 LEU C C 176.882 0.008 . 1064 117 95 LEU CA C 53.527 0.055 . 1065 117 95 LEU CB C 45.241 0.036 . 1066 117 95 LEU CG C 28.624 0.000 . 1067 117 95 LEU CD1 C 25.716 0.052 . 1068 117 95 LEU CD2 C 24.896 0.017 . 1069 117 95 LEU N N 118.851 0.050 . 1070 118 96 ASN H H 8.771 0.007 . 1071 118 96 ASN HA H 4.548 0.013 . 1072 118 96 ASN HB2 H 3.181 0.007 . 1073 118 96 ASN HB3 H 2.870 0.012 . 1074 118 96 ASN HD21 H 7.440 0.014 . 1075 118 96 ASN HD22 H 7.029 0.004 . 1076 118 96 ASN C C 173.969 0.013 . 1077 118 96 ASN CA C 54.118 0.025 . 1078 118 96 ASN CB C 36.907 0.030 . 1079 118 96 ASN N N 119.441 0.071 . 1080 118 96 ASN ND2 N 111.810 0.106 . 1081 119 97 VAL H H 8.405 0.014 . 1082 119 97 VAL HA H 4.422 0.009 . 1083 119 97 VAL HB H 1.609 0.006 . 1084 119 97 VAL HG1 H 0.729 0.008 . 1085 119 97 VAL HG2 H 0.416 0.007 . 1086 119 97 VAL C C 176.201 0.010 . 1087 119 97 VAL CA C 61.507 0.037 . 1088 119 97 VAL CB C 32.448 0.035 . 1089 119 97 VAL CG1 C 22.609 0.036 . 1090 119 97 VAL CG2 C 22.639 0.035 . 1091 119 97 VAL N N 121.847 0.038 . 1092 120 98 GLY H H 8.705 0.006 . 1093 120 98 GLY HA2 H 3.846 0.012 . 1094 120 98 GLY HA3 H 4.018 0.008 . 1095 120 98 GLY C C 173.300 0.000 . 1096 120 98 GLY CA C 46.490 0.033 . 1097 120 98 GLY N N 114.436 0.040 . 1098 121 99 GLU HA H 4.462 0.002 . 1099 121 99 GLU HB2 H 1.951 0.005 . 1100 121 99 GLU HB3 H 2.081 0.002 . 1101 121 99 GLU HG2 H 2.373 0.005 . 1102 121 99 GLU HG3 H 2.183 0.004 . 1103 121 99 GLU C C 177.655 0.001 . 1104 121 99 GLU CA C 57.509 0.040 . 1105 121 99 GLU CB C 30.688 0.046 . 1106 121 99 GLU CG C 36.995 0.026 . 1107 122 100 ASP H H 7.990 0.003 . 1108 122 100 ASP HA H 4.744 0.010 . 1109 122 100 ASP HB2 H 2.900 0.011 . 1110 122 100 ASP HB3 H 2.556 0.011 . 1111 122 100 ASP C C 176.200 0.009 . 1112 122 100 ASP CA C 53.663 0.022 . 1113 122 100 ASP CB C 42.074 0.006 . 1114 122 100 ASP N N 116.282 0.021 . 1115 123 101 ASN H H 8.117 0.008 . 1116 123 101 ASN HA H 4.618 0.012 . 1117 123 101 ASN HB2 H 2.731 0.008 . 1118 123 101 ASN HB3 H 2.667 0.003 . 1119 123 101 ASN C C 173.088 0.004 . 1120 123 101 ASN CA C 55.477 0.000 . 1121 123 101 ASN CB C 37.782 0.044 . 1122 123 101 ASN N N 111.387 0.074 . 1123 124 102 LEU H H 7.578 0.007 . 1124 124 102 LEU HA H 5.414 0.007 . 1125 124 102 LEU HB2 H 0.895 0.010 . 1126 124 102 LEU HB3 H 1.678 0.008 . 1127 124 102 LEU HG H 1.537 0.009 . 1128 124 102 LEU HD1 H 0.450 0.006 . 1129 124 102 LEU HD2 H 0.749 0.009 . 1130 124 102 LEU C C 177.169 0.004 . 1131 124 102 LEU CA C 53.617 0.016 . 1132 124 102 LEU CB C 43.267 0.033 . 1133 124 102 LEU CG C 25.527 0.046 . 1134 124 102 LEU CD1 C 22.300 0.028 . 1135 124 102 LEU CD2 C 25.494 0.051 . 1136 124 102 LEU N N 116.483 0.043 . 1137 125 103 TYR H H 8.850 0.009 . 1138 125 103 TYR HA H 4.661 0.012 . 1139 125 103 TYR HB2 H 3.277 0.006 . 1140 125 103 TYR HB3 H 2.782 0.009 . 1141 125 103 TYR HD1 H 6.839 0.008 . 1142 125 103 TYR HD2 H 6.839 0.008 . 1143 125 103 TYR HE1 H 6.572 0.007 . 1144 125 103 TYR HE2 H 6.572 0.007 . 1145 125 103 TYR C C 173.052 0.005 . 1146 125 103 TYR CA C 57.040 0.000 . 1147 125 103 TYR CB C 40.521 0.038 . 1148 125 103 TYR CD2 C 133.246 0.015 . 1149 125 103 TYR CE1 C 118.460 0.061 . 1150 125 103 TYR N N 114.197 0.039 . 1151 126 104 TYR H H 7.647 0.007 . 1152 126 104 TYR HA H 4.883 0.006 . 1153 126 104 TYR HB2 H 2.939 0.012 . 1154 126 104 TYR HB3 H 2.903 0.012 . 1155 126 104 TYR HD1 H 6.529 0.008 . 1156 126 104 TYR HD2 H 6.529 0.008 . 1157 126 104 TYR C C 176.700 0.019 . 1158 126 104 TYR CA C 59.650 0.068 . 1159 126 104 TYR CB C 40.122 0.060 . 1160 126 104 TYR CD1 C 131.879 0.000 . 1161 126 104 TYR N N 117.910 0.058 . 1162 127 105 THR H H 9.732 0.005 . 1163 127 105 THR HA H 4.689 0.016 . 1164 127 105 THR HB H 3.948 0.008 . 1165 127 105 THR HG2 H 0.716 0.006 . 1166 127 105 THR C C 176.333 0.024 . 1167 127 105 THR CA C 56.248 0.000 . 1168 127 105 THR CB C 70.766 0.038 . 1169 127 105 THR CG2 C 22.608 0.046 . 1170 127 105 THR N N 110.228 0.048 . 1171 128 106 ASN H H 9.974 0.005 . 1172 128 106 ASN HA H 4.609 0.006 . 1173 128 106 ASN HB2 H 3.161 0.008 . 1174 128 106 ASN HB3 H 3.665 0.006 . 1175 128 106 ASN HD21 H 8.310 0.007 . 1176 128 106 ASN HD22 H 7.336 0.006 . 1177 128 106 ASN C C 174.930 0.006 . 1178 128 106 ASN CA C 54.422 0.000 . 1179 128 106 ASN CB C 36.849 0.017 . 1180 128 106 ASN N N 126.684 0.039 . 1181 128 106 ASN ND2 N 112.335 0.094 . 1182 129 107 GLY H H 8.573 0.006 . 1183 129 107 GLY HA2 H 4.109 0.011 . 1184 129 107 GLY HA3 H 3.538 0.012 . 1185 129 107 GLY C C 173.089 0.003 . 1186 129 107 GLY CA C 45.852 0.027 . 1187 129 107 GLY N N 101.247 0.029 . 1188 130 108 ILE H H 8.028 0.006 . 1189 130 108 ILE HA H 4.463 0.010 . 1190 130 108 ILE HB H 1.852 0.010 . 1191 130 108 ILE HG12 H 1.060 0.012 . 1192 130 108 ILE HG13 H 1.195 0.003 . 1193 130 108 ILE HG2 H 0.691 0.008 . 1194 130 108 ILE HD1 H 0.279 0.008 . 1195 130 108 ILE C C 174.980 0.003 . 1196 130 108 ILE CA C 58.632 0.061 . 1197 130 108 ILE CB C 40.303 0.045 . 1198 130 108 ILE CG1 C 27.327 0.081 . 1199 130 108 ILE CG2 C 18.302 0.024 . 1200 130 108 ILE CD1 C 12.705 0.039 . 1201 130 108 ILE N N 120.964 0.042 . 1202 131 109 VAL H H 9.762 0.009 . 1203 131 109 VAL HA H 3.922 0.009 . 1204 131 109 VAL HB H 2.099 0.009 . 1205 131 109 VAL HG1 H 0.725 0.004 . 1206 131 109 VAL HG2 H 0.727 0.008 . 1207 131 109 VAL C C 177.652 0.015 . 1208 131 109 VAL CA C 64.275 0.025 . 1209 131 109 VAL CB C 31.668 0.043 . 1210 131 109 VAL CG1 C 24.830 0.017 . 1211 131 109 VAL CG2 C 22.955 0.032 . 1212 131 109 VAL N N 124.947 0.039 . 1213 132 110 SER H H 9.234 0.009 . 1214 132 110 SER HA H 4.860 0.010 . 1215 132 110 SER HB2 H 3.302 0.011 . 1216 132 110 SER HB3 H 3.705 0.011 . 1217 132 110 SER C C 170.951 0.014 . 1218 132 110 SER CA C 60.540 0.094 . 1219 132 110 SER CB C 65.690 0.033 . 1220 132 110 SER N N 129.669 0.065 . 1221 133 111 HIS H H 8.192 0.008 . 1222 133 111 HIS HA H 5.114 0.009 . 1223 133 111 HIS HB2 H 2.713 0.012 . 1224 133 111 HIS HB3 H 3.048 0.016 . 1225 133 111 HIS HD2 H 7.118 0.023 . 1226 133 111 HIS CA C 55.010 0.038 . 1227 133 111 HIS CB C 29.923 0.092 . 1228 133 111 HIS CD2 C 123.682 0.101 . 1229 133 111 HIS N N 121.785 0.069 . 1230 134 112 ALA H H 9.320 0.010 . 1231 134 112 ALA HA H 5.077 0.007 . 1232 134 112 ALA HB H 1.517 0.007 . 1233 134 112 ALA C C 176.861 0.025 . 1234 134 112 ALA CA C 51.926 0.024 . 1235 134 112 ALA CB C 19.843 0.021 . 1236 134 112 ALA N N 131.274 0.052 . 1237 135 113 CYS H H 8.397 0.012 . 1238 135 113 CYS HA H 4.449 0.007 . 1239 135 113 CYS HB2 H 2.927 0.007 . 1240 135 113 CYS HB3 H 3.125 0.005 . 1241 135 113 CYS C C 174.433 0.011 . 1242 135 113 CYS CA C 59.879 0.037 . 1243 135 113 CYS CB C 28.381 0.038 . 1244 135 113 CYS N N 119.298 0.030 . 1245 136 114 GLU H H 8.718 0.005 . 1246 136 114 GLU HA H 4.667 0.011 . 1247 136 114 GLU HB2 H 1.977 0.011 . 1248 136 114 GLU HB3 H 2.121 0.007 . 1249 136 114 GLU HG2 H 2.287 0.008 . 1250 136 114 GLU HG3 H 2.287 0.008 . 1251 136 114 GLU C C 176.270 0.011 . 1252 136 114 GLU CA C 55.790 0.000 . 1253 136 114 GLU CB C 31.936 0.022 . 1254 136 114 GLU CG C 36.693 0.001 . 1255 136 114 GLU N N 124.755 0.024 . 1256 137 115 SER H H 8.657 0.012 . 1257 137 115 SER HB3 H 3.773 0.003 . 1258 137 115 SER C C 174.245 0.008 . 1259 137 115 SER CB C 63.785 0.000 . 1260 137 115 SER N N 117.397 0.056 . 1261 138 116 ARG H H 8.585 0.001 . 1262 138 116 ARG HA H 4.378 0.002 . 1263 138 116 ARG HB2 H 1.725 0.003 . 1264 138 116 ARG HB3 H 1.876 0.006 . 1265 138 116 ARG HG2 H 1.584 0.009 . 1266 138 116 ARG HG3 H 1.578 0.008 . 1267 138 116 ARG HD2 H 3.045 0.008 . 1268 138 116 ARG HD3 H 3.045 0.008 . 1269 138 116 ARG C C 176.611 0.013 . 1270 138 116 ARG CA C 56.266 0.015 . 1271 138 116 ARG CB C 30.909 0.043 . 1272 138 116 ARG CG C 27.266 0.005 . 1273 138 116 ARG CD C 43.268 0.096 . 1274 138 116 ARG N N 123.837 0.028 . 1275 139 117 GLY H H 8.374 0.017 . 1276 139 117 GLY HA2 H 3.897 0.010 . 1277 139 117 GLY HA3 H 3.897 0.010 . 1278 139 117 GLY C C 173.066 0.003 . 1279 139 117 GLY CA C 45.422 0.030 . 1280 139 117 GLY N N 110.172 0.041 . 1281 140 118 LYS H H 7.724 0.013 . 1282 140 118 LYS C C 181.284 0.000 . 1283 140 118 LYS N N 125.717 0.019 . stop_ save_