data_30457 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HSP40 co-chaperone Sis1 J-domain ; _BMRB_accession_number 30457 _BMRB_flat_file_name bmr30457.str _Entry_type original _Submission_date 2018-04-23 _Accession_date 2018-04-23 _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 Pinheiro G. M.S. . 2 Amorim G. C. . 3 Iqbal A. . . 4 Ramos C. H.I. . 5 Almeida F. C.L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 408 "13C chemical shifts" 323 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-24 update BMRB 'update entry citation' 2019-04-24 original author 'original release' stop_ _Original_release_date 2018-05-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR investigation on the structure and function of the isolated J-domain from Sis1: Evidence of transient inter-domain interactions in the full-length protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31141701 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pinheiro Glaucia . . 2 Amorim Gisele C. . 3 Iqbal Anwar . . 4 Almeida Fabio . . 5 Ramos C . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_name_full 'Archives of biochemistry and biophysics' _Journal_volume 669 _Journal_issue . _Journal_ISSN 1096-0384 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 79 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Type II HSP40 co-chaperone' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9091.122 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; SVKETKLYDLLGVSPSANEQ ELKKGYRKAALKYHPDKPTG DTEKFKEISEAFEILNDPQK REIYDQYGLEAARSGGPSFG P ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 LYS 4 GLU 5 THR 6 LYS 7 LEU 8 TYR 9 ASP 10 LEU 11 LEU 12 GLY 13 VAL 14 SER 15 PRO 16 SER 17 ALA 18 ASN 19 GLU 20 GLN 21 GLU 22 LEU 23 LYS 24 LYS 25 GLY 26 TYR 27 ARG 28 LYS 29 ALA 30 ALA 31 LEU 32 LYS 33 TYR 34 HIS 35 PRO 36 ASP 37 LYS 38 PRO 39 THR 40 GLY 41 ASP 42 THR 43 GLU 44 LYS 45 PHE 46 LYS 47 GLU 48 ILE 49 SER 50 GLU 51 ALA 52 PHE 53 GLU 54 ILE 55 LEU 56 ASN 57 ASP 58 PRO 59 GLN 60 LYS 61 ARG 62 GLU 63 ILE 64 TYR 65 ASP 66 GLN 67 TYR 68 GLY 69 LEU 70 GLU 71 ALA 72 ALA 73 ARG 74 SER 75 GLY 76 GLY 77 PRO 78 SER 79 PHE 80 GLY 81 PRO 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 _Gene_mnemonic $entity_1 "Baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 'SIS1, SCKG_3227' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pEt32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '220 uM [U-13C; U-15N] Sis1 1-81, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 220 uM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '200 uM [U-15N] Sis1 1-81, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 200 . mM pH 7.5 . pH pressure 1 . atm temperature 303 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER C C 173.981 . 1 2 1 1 SER CA C 58.020 . 1 3 1 1 SER CB C 64.135 . 1 4 2 2 VAL H H 7.842 0.008 1 5 2 2 VAL HA H 4.435 0.018 1 6 2 2 VAL HB H 2.481 0.014 1 7 2 2 VAL HG1 H 0.706 0.012 2 8 2 2 VAL HG2 H 0.869 0.022 2 9 2 2 VAL C C 175.551 . 1 10 2 2 VAL CA C 60.815 0.145 1 11 2 2 VAL CB C 33.035 0.19 1 12 2 2 VAL CG1 C 19.434 . 2 13 2 2 VAL CG2 C 22.283 . 2 14 2 2 VAL N N 117.450 0.077 1 15 3 3 LYS H H 8.300 0.014 1 16 3 3 LYS HA H 3.946 0.006 1 17 3 3 LYS HB2 H 1.612 0.021 2 18 3 3 LYS HB3 H 1.434 0.005 2 19 3 3 LYS HG2 H 1.358 0.007 1 20 3 3 LYS HG3 H 1.358 0.007 1 21 3 3 LYS HE2 H 2.996 0.008 1 22 3 3 LYS HE3 H 2.996 0.008 1 23 3 3 LYS C C 176.984 . 1 24 3 3 LYS CA C 58.638 0.061 1 25 3 3 LYS CB C 33.059 0.097 1 26 3 3 LYS CG C 24.451 0.159 1 27 3 3 LYS CE C 42.117 0.05 1 28 3 3 LYS N N 125.850 0.1 1 29 4 4 GLU H H 9.227 0.011 1 30 4 4 GLU C C 175.863 . 1 31 4 4 GLU CA C 54.909 . 1 32 4 4 GLU CB C 32.636 . 1 33 4 4 GLU N N 117.774 0.065 1 34 5 5 THR HA H 4.787 0.012 1 35 5 5 THR HB H 4.797 0.008 1 36 5 5 THR HG2 H 1.111 0.007 1 37 5 5 THR C C 176.695 0.032 1 38 5 5 THR CA C 62.487 0.165 1 39 5 5 THR CB C 69.181 0.203 1 40 5 5 THR CG2 C 20.060 0.01 1 41 6 6 LYS H H 7.678 0.006 1 42 6 6 LYS HA H 4.168 0.012 1 43 6 6 LYS HB2 H 1.831 0.008 2 44 6 6 LYS HB3 H 2.131 0.008 2 45 6 6 LYS HG2 H 1.437 0.018 1 46 6 6 LYS HG3 H 1.425 0.026 1 47 6 6 LYS HE2 H 2.927 0.0 1 48 6 6 LYS HE3 H 2.927 0.0 1 49 6 6 LYS C C 177.407 0.012 1 50 6 6 LYS CA C 60.742 0.22 1 51 6 6 LYS CB C 33.135 0.058 1 52 6 6 LYS CG C 24.573 0.097 1 53 6 6 LYS CD C 29.219 0.018 1 54 6 6 LYS CE C 42.378 0.118 1 55 6 6 LYS N N 123.272 0.065 1 56 7 7 LEU H H 8.287 0.009 1 57 7 7 LEU HA H 3.819 0.015 1 58 7 7 LEU HB2 H 0.825 0.015 1 59 7 7 LEU HB3 H 0.823 0.016 1 60 7 7 LEU HG H 1.295 0.017 1 61 7 7 LEU HD1 H 0.812 0.108 1 62 7 7 LEU HD1 H 0.502 0.011 2 63 7 7 LEU HD2 H -0.114 0.009 2 64 7 7 LEU C C 177.698 0.017 1 65 7 7 LEU CA C 58.491 0.147 1 66 7 7 LEU CB C 40.485 0.109 1 67 7 7 LEU CG C 25.532 0.224 1 68 7 7 LEU CD1 C 20.986 0.033 1 69 7 7 LEU CD2 C 21.269 0.202 1 70 7 7 LEU N N 113.624 0.041 1 71 8 8 TYR H H 6.731 0.007 1 72 8 8 TYR HA H 3.770 0.011 1 73 8 8 TYR HB2 H 2.885 0.007 2 74 8 8 TYR HB3 H 3.140 0.009 2 75 8 8 TYR HD1 H 6.922 0.012 1 76 8 8 TYR HD2 H 6.922 0.012 1 77 8 8 TYR C C 178.652 0.01 1 78 8 8 TYR CA C 61.491 0.139 1 79 8 8 TYR CB C 36.930 0.186 1 80 8 8 TYR CD1 C 132.870 . 1 81 8 8 TYR CD2 C 132.870 . 1 82 8 8 TYR N N 114.814 0.052 1 83 9 9 ASP H H 8.557 0.007 1 84 9 9 ASP HA H 4.414 0.005 1 85 9 9 ASP HB2 H 2.698 0.019 2 86 9 9 ASP HB3 H 2.855 0.023 2 87 9 9 ASP C C 180.572 . 1 88 9 9 ASP CA C 57.482 0.19 1 89 9 9 ASP CB C 39.976 0.092 1 90 9 9 ASP N N 119.951 0.074 1 91 10 10 LEU H H 8.319 0.006 1 92 10 10 LEU HA H 4.019 0.011 1 93 10 10 LEU HB2 H 1.237 0.009 2 94 10 10 LEU HB3 H 1.953 0.008 2 95 10 10 LEU HG H 0.750 0.019 1 96 10 10 LEU HD1 H 0.775 0.012 1 97 10 10 LEU HD2 H 0.773 0.015 1 98 10 10 LEU C C 178.011 0.024 1 99 10 10 LEU CA C 57.755 0.107 1 100 10 10 LEU CB C 42.814 0.198 1 101 10 10 LEU CG C 26.441 0.139 1 102 10 10 LEU CD1 C 23.586 0.186 1 103 10 10 LEU CD2 C 23.621 0.187 1 104 10 10 LEU N N 121.079 0.057 1 105 11 11 LEU H H 6.929 0.006 1 106 11 11 LEU HA H 4.239 0.023 1 107 11 11 LEU HB2 H 1.823 0.016 2 108 11 11 LEU HB3 H 1.612 0.011 2 109 11 11 LEU HG H 0.944 0.025 1 110 11 11 LEU C C 178.036 . 1 111 11 11 LEU CA C 53.913 0.199 1 112 11 11 LEU CB C 42.837 0.062 1 113 11 11 LEU CG C 26.263 0.084 1 114 11 11 LEU CD1 C 23.399 . 1 115 11 11 LEU CD2 C 23.399 . 1 116 11 11 LEU N N 113.966 0.036 1 117 12 12 GLY H H 7.934 0.008 1 118 12 12 GLY HA2 H 3.949 0.017 1 119 12 12 GLY HA3 H 3.941 0.005 1 120 12 12 GLY C C 175.591 . 1 121 12 12 GLY CA C 46.836 0.121 1 122 12 12 GLY N N 108.323 0.041 1 123 13 13 VAL H H 7.802 0.007 1 124 13 13 VAL HA H 4.844 0.006 1 125 13 13 VAL HB H 2.452 0.008 1 126 13 13 VAL HG1 H 0.985 . 2 127 13 13 VAL HG2 H 0.898 . 2 128 13 13 VAL C C 174.562 . 1 129 13 13 VAL CA C 58.431 0.127 1 130 13 13 VAL CB C 35.214 0.164 1 131 13 13 VAL CG1 C 19.274 . 2 132 13 13 VAL CG2 C 21.401 . 2 133 13 13 VAL N N 110.405 0.043 1 134 14 14 SER H H 8.350 0.006 1 135 14 14 SER C C 173.279 . 1 136 14 14 SER CA C 56.234 . 1 137 14 14 SER CB C 63.757 . 1 138 14 14 SER N N 116.554 0.038 1 139 15 15 PRO HA H 2.451 0.016 1 140 15 15 PRO HB2 H 1.552 0.022 2 141 15 15 PRO HB3 H 1.717 0.008 2 142 15 15 PRO HG2 H 1.956 0.011 2 143 15 15 PRO HG3 H 1.381 0.012 2 144 15 15 PRO HD2 H 3.444 0.004 2 145 15 15 PRO HD3 H 3.129 0.007 2 146 15 15 PRO C C 175.894 . 1 147 15 15 PRO CA C 63.315 0.192 1 148 15 15 PRO CB C 32.116 0.127 1 149 15 15 PRO CG C 27.777 0.071 1 150 15 15 PRO CD C 49.866 0.279 1 151 16 16 SER H H 7.238 0.006 1 152 16 16 SER HA H 4.319 0.011 1 153 16 16 SER HB2 H 3.693 0.012 2 154 16 16 SER HB3 H 3.885 0.047 2 155 16 16 SER C C 174.495 . 1 156 16 16 SER CA C 57.132 0.164 1 157 16 16 SER CB C 63.313 0.219 1 158 16 16 SER N N 108.479 0.049 1 159 17 17 ALA H H 7.707 0.009 1 160 17 17 ALA HA H 4.275 0.008 1 161 17 17 ALA HB H 1.544 0.013 1 162 17 17 ALA C C 177.913 0.018 1 163 17 17 ALA CA C 53.241 0.168 1 164 17 17 ALA CB C 19.887 0.191 1 165 17 17 ALA N N 124.776 0.043 1 166 18 18 ASN H H 8.582 0.011 1 167 18 18 ASN HA H 4.963 0.012 1 168 18 18 ASN HB2 H 3.438 0.011 2 169 18 18 ASN HB3 H 3.013 0.008 2 170 18 18 ASN C C 175.428 0.007 1 171 18 18 ASN CA C 50.725 0.146 1 172 18 18 ASN CB C 38.922 0.15 1 173 18 18 ASN N N 120.382 0.134 1 174 19 19 GLU H H 8.676 0.012 1 175 19 19 GLU HA H 3.999 0.01 1 176 19 19 GLU HB2 H 2.232 0.008 2 177 19 19 GLU HB3 H 2.083 0.016 2 178 19 19 GLU HG2 H 2.230 0.008 1 179 19 19 GLU HG3 H 2.232 0.009 1 180 19 19 GLU C C 178.665 0.015 1 181 19 19 GLU CA C 60.544 0.122 1 182 19 19 GLU CB C 29.675 0.134 1 183 19 19 GLU CG C 36.273 0.04 1 184 19 19 GLU N N 117.561 0.062 1 185 20 20 GLN H H 8.104 0.005 1 186 20 20 GLN HA H 4.099 0.014 1 187 20 20 GLN HB2 H 2.183 0.022 1 188 20 20 GLN HB3 H 2.183 0.022 1 189 20 20 GLN HG2 H 2.493 0.004 1 190 20 20 GLN HG3 H 2.493 0.004 1 191 20 20 GLN C C 179.215 0.019 1 192 20 20 GLN CA C 59.417 0.135 1 193 20 20 GLN CB C 28.244 0.147 1 194 20 20 GLN CG C 34.451 0.165 1 195 20 20 GLN N N 118.656 0.09 1 196 21 21 GLU H H 8.439 0.007 1 197 21 21 GLU HA H 4.037 0.007 1 198 21 21 GLU HB2 H 2.316 0.009 2 199 21 21 GLU HB3 H 2.011 0.013 2 200 21 21 GLU HG2 H 2.543 0.011 1 201 21 21 GLU HG3 H 2.543 0.011 1 202 21 21 GLU C C 180.225 0.004 1 203 21 21 GLU CA C 59.290 0.11 1 204 21 21 GLU CB C 29.930 0.107 1 205 21 21 GLU CG C 36.956 0.216 1 206 21 21 GLU N N 121.213 0.067 1 207 22 22 LEU H H 8.712 0.009 1 208 22 22 LEU HA H 4.055 0.004 1 209 22 22 LEU HB2 H 2.109 0.009 2 210 22 22 LEU HB3 H 1.489 0.014 2 211 22 22 LEU HG H 1.833 0.01 1 212 22 22 LEU HD1 H 0.752 0.019 2 213 22 22 LEU HD2 H 0.759 0.016 2 214 22 22 LEU C C 178.487 0.015 1 215 22 22 LEU CA C 58.803 0.126 1 216 22 22 LEU CB C 42.799 0.119 1 217 22 22 LEU CG C 25.548 0.106 1 218 22 22 LEU N N 120.439 0.049 1 219 23 23 LYS H H 8.028 0.008 1 220 23 23 LYS HA H 3.962 0.015 1 221 23 23 LYS HB2 H 2.049 0.015 1 222 23 23 LYS HB3 H 2.045 0.017 1 223 23 23 LYS HG2 H 1.570 0.006 2 224 23 23 LYS HG3 H 1.764 0.011 2 225 23 23 LYS HD2 H 1.777 0.01 1 226 23 23 LYS HD3 H 1.777 0.009 1 227 23 23 LYS HE2 H 3.062 0.003 1 228 23 23 LYS HE3 H 3.061 0.001 1 229 23 23 LYS C C 178.948 0.018 1 230 23 23 LYS CA C 60.396 0.166 1 231 23 23 LYS CB C 32.412 0.103 1 232 23 23 LYS CG C 26.373 0.089 1 233 23 23 LYS CD C 29.869 0.135 1 234 23 23 LYS CE C 42.441 0.155 1 235 23 23 LYS N N 118.122 0.041 1 236 24 24 LYS H H 8.118 0.01 1 237 24 24 LYS HA H 4.007 0.01 1 238 24 24 LYS HB2 H 1.921 0.009 1 239 24 24 LYS HB3 H 1.922 0.007 1 240 24 24 LYS HG2 H 1.439 0.004 2 241 24 24 LYS HG3 H 1.667 0.011 2 242 24 24 LYS HE2 H 2.959 0.01 1 243 24 24 LYS HE3 H 2.959 0.01 1 244 24 24 LYS C C 179.543 0.018 1 245 24 24 LYS CA C 60.047 0.164 1 246 24 24 LYS CB C 32.585 0.049 1 247 24 24 LYS CG C 26.349 0.008 1 248 24 24 LYS CE C 42.639 0.116 1 249 24 24 LYS N N 119.747 0.105 1 250 25 25 GLY H H 8.379 0.006 1 251 25 25 GLY HA2 H 3.950 0.014 1 252 25 25 GLY HA3 H 3.956 0.012 1 253 25 25 GLY C C 176.364 0.012 1 254 25 25 GLY CA C 47.420 0.125 1 255 25 25 GLY N N 108.058 0.05 1 256 26 26 TYR H H 8.567 0.011 1 257 26 26 TYR HA H 4.149 0.013 1 258 26 26 TYR HB2 H 2.796 0.005 2 259 26 26 TYR HB3 H 2.575 0.009 2 260 26 26 TYR HD1 H 6.427 0.014 1 261 26 26 TYR HD2 H 6.427 0.014 1 262 26 26 TYR HE1 H 6.409 0.029 1 263 26 26 TYR HE2 H 6.409 0.029 1 264 26 26 TYR C C 175.952 0.021 1 265 26 26 TYR CA C 60.949 0.138 1 266 26 26 TYR CB C 38.626 0.147 1 267 26 26 TYR CD1 C 132.506 . 1 268 26 26 TYR CD2 C 132.506 . 1 269 26 26 TYR CE1 C 117.340 . 1 270 26 26 TYR CE2 C 117.340 . 1 271 26 26 TYR N N 121.971 0.058 1 272 27 27 ARG H H 8.233 0.01 1 273 27 27 ARG HA H 3.511 0.006 1 274 27 27 ARG HB2 H 1.842 0.014 1 275 27 27 ARG HB3 H 1.842 0.013 1 276 27 27 ARG HG2 H 1.575 0.017 1 277 27 27 ARG HG3 H 1.573 0.016 1 278 27 27 ARG HD2 H 3.146 0.009 1 279 27 27 ARG HD3 H 3.146 0.009 1 280 27 27 ARG C C 178.912 0.009 1 281 27 27 ARG CA C 59.566 0.131 1 282 27 27 ARG CB C 29.771 0.206 1 283 27 27 ARG CG C 27.631 0.081 1 284 27 27 ARG CD C 43.509 0.104 1 285 27 27 ARG N N 118.207 0.04 1 286 28 28 LYS H H 7.727 0.009 1 287 28 28 LYS HA H 3.925 0.012 1 288 28 28 LYS HB2 H 1.906 0.008 1 289 28 28 LYS HB3 H 1.903 0.004 1 290 28 28 LYS C C 178.946 0.015 1 291 28 28 LYS CA C 59.571 0.099 1 292 28 28 LYS CB C 32.623 0.048 1 293 28 28 LYS CG C 25.081 0.019 1 294 28 28 LYS CD C 29.460 . 1 295 28 28 LYS CE C 42.094 . 1 296 28 28 LYS N N 117.437 0.061 1 297 29 29 ALA H H 8.026 0.007 1 298 29 29 ALA HA H 4.165 0.004 1 299 29 29 ALA HB H 1.617 0.012 1 300 29 29 ALA C C 179.388 0.015 1 301 29 29 ALA CA C 54.981 0.132 1 302 29 29 ALA CB C 18.739 0.197 1 303 29 29 ALA N N 122.578 0.073 1 304 30 30 ALA H H 8.880 0.008 1 305 30 30 ALA HA H 3.939 0.014 1 306 30 30 ALA HB H 1.081 0.005 1 307 30 30 ALA C C 179.708 0.022 1 308 30 30 ALA CA C 55.193 0.16 1 309 30 30 ALA CB C 17.818 0.155 1 310 30 30 ALA N N 120.514 0.037 1 311 31 31 LEU H H 7.420 0.01 1 312 31 31 LEU HA H 3.982 0.011 1 313 31 31 LEU HB2 H 1.752 0.009 2 314 31 31 LEU HB3 H 1.500 0.012 2 315 31 31 LEU HG H 1.719 0.02 1 316 31 31 LEU HD1 H 0.819 0.007 1 317 31 31 LEU C C 178.228 0.015 1 318 31 31 LEU CA C 57.461 0.119 1 319 31 31 LEU CB C 42.240 0.169 1 320 31 31 LEU CD1 C 24.580 0.01 1 321 31 31 LEU CD2 C 25.126 0.764 1 322 31 31 LEU N N 116.332 0.045 1 323 32 32 LYS H H 7.133 0.008 1 324 32 32 LYS HA H 3.874 0.008 1 325 32 32 LYS HB2 H 1.445 0.006 2 326 32 32 LYS HB3 H 1.302 0.012 2 327 32 32 LYS HG2 H 1.432 0.023 1 328 32 32 LYS HG3 H 1.432 0.027 1 329 32 32 LYS HE2 H 2.754 0.008 1 330 32 32 LYS HE3 H 2.754 0.008 1 331 32 32 LYS C C 177.822 0.019 1 332 32 32 LYS CA C 58.244 0.165 1 333 32 32 LYS CB C 33.017 0.084 1 334 32 32 LYS CG C 24.573 0.067 1 335 32 32 LYS CD C 29.100 0.003 1 336 32 32 LYS CE C 42.295 0.05 1 337 32 32 LYS N N 116.404 0.085 1 338 33 33 TYR H H 7.777 0.012 1 339 33 33 TYR HA H 4.765 0.023 1 340 33 33 TYR HB2 H 3.583 0.008 2 341 33 33 TYR HB3 H 2.585 0.009 2 342 33 33 TYR HE1 H 6.900 0.003 1 343 33 33 TYR HE2 H 6.900 0.003 1 344 33 33 TYR C C 174.921 0.018 1 345 33 33 TYR CA C 58.228 0.14 1 346 33 33 TYR CB C 39.559 0.179 1 347 33 33 TYR CE1 C 118.169 . 1 348 33 33 TYR CE2 C 118.169 . 1 349 33 33 TYR N N 113.105 0.102 1 350 34 34 HIS H H 7.604 0.006 1 351 34 34 HIS HA H 3.594 0.011 1 352 34 34 HIS HB2 H 2.695 0.014 2 353 34 34 HIS HB3 H 3.147 0.004 2 354 34 34 HIS HD2 H 6.761 . 1 355 34 34 HIS HE1 H 7.590 . 1 356 34 34 HIS CA C 56.899 0.15 1 357 34 34 HIS CB C 31.142 0.17 1 358 34 34 HIS CD2 C 118.136 . 1 359 34 34 HIS CE1 C 138.934 . 1 360 34 34 HIS N N 122.795 0.102 1 361 36 36 ASP HA H 4.578 0.012 1 362 36 36 ASP HB2 H 2.674 0.01 2 363 36 36 ASP HB3 H 2.580 0.004 2 364 36 36 ASP C C 175.237 0.011 1 365 36 36 ASP CA C 54.548 0.093 1 366 36 36 ASP CB C 40.971 0.169 1 367 37 37 LYS H H 7.666 0.005 1 368 37 37 LYS C C 181.508 . 1 369 37 37 LYS CA C 57.738 . 1 370 37 37 LYS CB C 33.677 . 1 371 37 37 LYS N N 126.067 0.052 1 372 38 38 PRO HA H 4.427 0.014 1 373 38 38 PRO HB2 H 2.007 0.009 2 374 38 38 PRO HB3 H 2.423 0.005 2 375 38 38 PRO HG2 H 2.114 0.003 1 376 38 38 PRO HG3 H 2.108 0.014 1 377 38 38 PRO HD2 H 3.892 0.004 2 378 38 38 PRO HD3 H 3.803 0.013 2 379 38 38 PRO C C 177.681 . 1 380 38 38 PRO CA C 65.160 0.189 1 381 38 38 PRO CB C 31.965 0.151 1 382 38 38 PRO CG C 27.826 0.202 1 383 38 38 PRO CD C 50.441 0.073 1 384 39 39 THR H H 6.956 0.01 1 385 39 39 THR HA H 4.381 0.007 1 386 39 39 THR HB H 4.523 0.009 1 387 39 39 THR HG2 H 1.161 0.01 1 388 39 39 THR C C 174.396 0.017 1 389 39 39 THR CA C 60.554 0.121 1 390 39 39 THR CB C 68.674 0.148 1 391 39 39 THR CG2 C 21.433 0.041 1 392 39 39 THR N N 103.868 0.057 1 393 40 40 GLY H H 7.838 0.008 1 394 40 40 GLY HA2 H 3.795 0.003 1 395 40 40 GLY HA3 H 3.794 0.003 1 396 40 40 GLY C C 173.267 0.016 1 397 40 40 GLY CA C 46.237 0.138 1 398 40 40 GLY N N 109.377 0.057 1 399 41 41 ASP H H 8.321 0.005 1 400 41 41 ASP HB2 H 2.759 0.007 1 401 41 41 ASP C C 175.599 . 1 402 41 41 ASP CA C 54.307 . 1 403 41 41 ASP CB C 43.966 0.011 1 404 41 41 ASP N N 119.367 0.061 1 405 42 42 THR HA H 3.862 0.006 1 406 42 42 THR HB H 4.194 0.013 1 407 42 42 THR HG2 H 1.283 0.004 1 408 42 42 THR C C 176.206 . 1 409 42 42 THR CA C 66.694 0.206 1 410 42 42 THR CB C 68.866 0.238 1 411 42 42 THR CG2 C 22.096 0.02 1 412 43 43 GLU H H 8.169 0.006 1 413 43 43 GLU HA H 4.083 0.009 1 414 43 43 GLU HB2 H 2.085 0.003 1 415 43 43 GLU HB3 H 2.083 0.004 1 416 43 43 GLU HG2 H 2.300 0.01 1 417 43 43 GLU HG3 H 2.302 0.01 1 418 43 43 GLU C C 179.483 0.017 1 419 43 43 GLU CA C 59.446 0.016 1 420 43 43 GLU CB C 29.202 0.174 1 421 43 43 GLU CG C 36.419 0.142 1 422 43 43 GLU N N 121.775 0.067 1 423 44 44 LYS H H 8.259 0.011 1 424 44 44 LYS HA H 3.984 0.011 1 425 44 44 LYS HB2 H 1.397 0.009 2 426 44 44 LYS HB3 H 1.028 0.031 2 427 44 44 LYS HG2 H 1.117 0.002 1 428 44 44 LYS HG3 H 1.117 0.002 1 429 44 44 LYS HD2 H 1.242 0.008 1 430 44 44 LYS HD3 H 1.240 0.009 1 431 44 44 LYS HE2 H 2.743 0.008 1 432 44 44 LYS HE3 H 2.745 0.009 1 433 44 44 LYS C C 179.104 0.012 1 434 44 44 LYS CA C 58.359 0.178 1 435 44 44 LYS CB C 31.626 0.153 1 436 44 44 LYS CG C 24.599 0.031 1 437 44 44 LYS CD C 28.262 0.077 1 438 44 44 LYS CE C 42.160 0.175 1 439 44 44 LYS N N 121.079 0.127 1 440 45 45 PHE H H 8.752 0.013 1 441 45 45 PHE HA H 4.081 0.012 1 442 45 45 PHE HB2 H 3.008 0.008 2 443 45 45 PHE HB3 H 3.350 0.015 2 444 45 45 PHE HD1 H 7.104 0.02 1 445 45 45 PHE HD2 H 7.104 0.02 1 446 45 45 PHE HE1 H 7.297 . 1 447 45 45 PHE HE2 H 7.297 . 1 448 45 45 PHE C C 178.447 0.008 1 449 45 45 PHE CA C 62.030 0.154 1 450 45 45 PHE CB C 39.145 0.201 1 451 45 45 PHE CD1 C 131.641 . 1 452 45 45 PHE CD2 C 131.641 . 1 453 45 45 PHE N N 118.792 0.059 1 454 46 46 LYS H H 8.084 0.01 1 455 46 46 LYS HA H 3.934 0.007 1 456 46 46 LYS HB2 H 1.982 0.015 1 457 46 46 LYS C C 179.093 0.012 1 458 46 46 LYS CA C 59.955 0.168 1 459 46 46 LYS CB C 32.084 0.117 1 460 46 46 LYS N N 121.297 0.161 1 461 47 47 GLU H H 7.746 0.019 1 462 47 47 GLU HA H 4.091 0.009 1 463 47 47 GLU HB2 H 2.087 0.004 1 464 47 47 GLU HB3 H 2.089 0.001 1 465 47 47 GLU HG2 H 0.826 0.003 1 466 47 47 GLU HG3 H 2.088 0.002 1 467 47 47 GLU C C 180.053 0.016 1 468 47 47 GLU CA C 59.885 0.118 1 469 47 47 GLU CB C 30.026 0.103 1 470 47 47 GLU CG C 36.587 0.016 1 471 47 47 GLU N N 120.170 0.1 1 472 48 48 ILE H H 8.224 0.013 1 473 48 48 ILE HA H 3.714 0.01 1 474 48 48 ILE HB H 1.840 0.012 1 475 48 48 ILE HG12 H 1.267 0.008 2 476 48 48 ILE HG13 H 1.760 0.012 2 477 48 48 ILE HG2 H 0.973 0.015 1 478 48 48 ILE HD1 H 0.810 0.014 1 479 48 48 ILE C C 177.342 0.017 1 480 48 48 ILE CA C 64.802 0.155 1 481 48 48 ILE CB C 38.499 0.178 1 482 48 48 ILE CG1 C 29.141 0.169 1 483 48 48 ILE CG2 C 19.392 0.206 1 484 48 48 ILE CD1 C 15.413 0.161 1 485 48 48 ILE N N 118.189 0.049 1 486 49 49 SER H H 8.031 0.007 1 487 49 49 SER HA H 3.862 0.006 1 488 49 49 SER HB2 H 3.771 0.001 1 489 49 49 SER HB3 H 3.761 0.017 1 490 49 49 SER C C 175.973 . 1 491 49 49 SER CA C 62.451 0.146 1 492 49 49 SER CB C 63.982 . 1 493 49 49 SER N N 117.163 0.058 1 494 50 50 GLU H H 7.938 0.007 1 495 50 50 GLU HA H 3.933 0.007 1 496 50 50 GLU HB2 H 1.979 0.017 1 497 50 50 GLU HB3 H 1.976 0.015 1 498 50 50 GLU HG2 H 1.962 0.009 1 499 50 50 GLU HG3 H 1.961 0.009 1 500 50 50 GLU C C 177.247 0.016 1 501 50 50 GLU CA C 59.029 0.026 1 502 50 50 GLU CB C 29.300 0.063 1 503 50 50 GLU CG C 36.625 0.226 1 504 50 50 GLU N N 122.993 0.059 1 505 51 51 ALA H H 7.787 0.007 1 506 51 51 ALA HA H 3.727 0.015 1 507 51 51 ALA HB H 1.455 0.012 1 508 51 51 ALA C C 178.258 0.012 1 509 51 51 ALA CA C 55.248 0.162 1 510 51 51 ALA CB C 18.981 0.164 1 511 51 51 ALA N N 119.713 0.066 1 512 52 52 PHE H H 7.892 0.006 1 513 52 52 PHE HA H 3.757 0.024 1 514 52 52 PHE HB2 H 2.478 0.007 2 515 52 52 PHE HB3 H 2.671 0.007 2 516 52 52 PHE HD1 H 6.665 0.026 1 517 52 52 PHE HD2 H 6.665 0.026 1 518 52 52 PHE C C 175.447 0.01 1 519 52 52 PHE CA C 61.724 0.283 1 520 52 52 PHE CB C 39.831 0.214 1 521 52 52 PHE CD1 C 131.248 . 1 522 52 52 PHE CD2 C 131.248 . 1 523 52 52 PHE N N 114.435 1.776 1 524 53 53 GLU H H 7.921 0.015 1 525 53 53 GLU HA H 3.498 0.012 1 526 53 53 GLU HB2 H 1.984 0.016 1 527 53 53 GLU HB3 H 1.984 0.014 1 528 53 53 GLU HG2 H 2.173 0.006 1 529 53 53 GLU HG3 H 2.176 0.007 1 530 53 53 GLU C C 179.422 0.023 1 531 53 53 GLU CA C 59.333 0.128 1 532 53 53 GLU CB C 29.425 0.123 1 533 53 53 GLU CG C 36.522 0.171 1 534 53 53 GLU N N 117.841 0.078 1 535 54 54 ILE H H 7.771 0.011 1 536 54 54 ILE HA H 3.441 0.012 1 537 54 54 ILE HB H 1.382 0.01 1 538 54 54 ILE HG12 H 0.746 0.0 2 539 54 54 ILE HG13 H 1.395 . 2 540 54 54 ILE HG2 H 0.267 0.011 1 541 54 54 ILE HD1 H 0.538 0.009 1 542 54 54 ILE C C 175.742 0.012 1 543 54 54 ILE CA C 64.920 0.16 1 544 54 54 ILE CB C 37.893 0.203 1 545 54 54 ILE CG1 C 29.846 0.164 1 546 54 54 ILE CG2 C 17.079 0.191 1 547 54 54 ILE CD1 C 13.611 0.17 1 548 54 54 ILE N N 117.025 0.057 1 549 55 55 LEU H H 7.596 0.005 1 550 55 55 LEU HA H 3.594 0.011 1 551 55 55 LEU HB2 H 0.987 0.009 2 552 55 55 LEU HB3 H 1.447 0.005 2 553 55 55 LEU HG H 0.027 0.001 1 554 55 55 LEU HD1 H 0.174 0.01 1 555 55 55 LEU HD2 H 0.179 0.004 1 556 55 55 LEU C C 177.196 0.007 1 557 55 55 LEU CA C 56.742 0.164 1 558 55 55 LEU CB C 42.411 0.139 1 559 55 55 LEU CG C 25.160 0.007 1 560 55 55 LEU CD1 C 23.941 1.242 1 561 55 55 LEU CD2 C 22.819 0.189 1 562 55 55 LEU N N 112.446 0.052 1 563 56 56 ASN H H 8.117 0.008 1 564 56 56 ASN HA H 4.198 0.004 1 565 56 56 ASN HB2 H 1.840 0.006 2 566 56 56 ASN HB3 H 1.251 0.005 2 567 56 56 ASN HD21 H 6.997 0.004 1 568 56 56 ASN HD22 H 6.357 0.004 1 569 56 56 ASN C C 173.982 0.013 1 570 56 56 ASN CA C 53.253 0.147 1 571 56 56 ASN CB C 39.478 0.192 1 572 56 56 ASN N N 113.133 0.043 1 573 56 56 ASN ND2 N 113.005 0.097 1 574 57 57 ASP H H 6.920 0.009 1 575 57 57 ASP C C 173.755 . 1 576 57 57 ASP CA C 50.146 . 1 577 57 57 ASP CB C 42.594 . 1 578 57 57 ASP N N 120.550 0.089 1 579 58 58 PRO HA H 4.139 0.013 1 580 58 58 PRO HB2 H 2.377 0.01 2 581 58 58 PRO HB3 H 1.958 0.015 2 582 58 58 PRO HG2 H 2.121 0.014 1 583 58 58 PRO HG3 H 2.124 0.014 1 584 58 58 PRO HD2 H 3.787 0.01 2 585 58 58 PRO HD3 H 4.019 0.013 2 586 58 58 PRO C C 179.563 . 1 587 58 58 PRO CA C 65.538 0.153 1 588 58 58 PRO CB C 32.378 0.12 1 589 58 58 PRO CG C 27.910 0.094 1 590 58 58 PRO CD C 50.552 0.129 1 591 59 59 GLN H H 7.838 0.006 1 592 59 59 GLN HA H 4.225 0.011 1 593 59 59 GLN HB2 H 2.128 0.014 2 594 59 59 GLN HB3 H 2.161 0.01 2 595 59 59 GLN HG2 H 2.368 0.027 2 596 59 59 GLN HG3 H 2.443 0.007 2 597 59 59 GLN C C 179.020 0.019 1 598 59 59 GLN CA C 59.019 0.116 1 599 59 59 GLN CB C 28.983 0.125 1 600 59 59 GLN CG C 34.848 0.125 1 601 59 59 GLN N N 115.792 0.05 1 602 60 60 LYS H H 7.931 0.008 1 603 60 60 LYS HA H 4.018 0.006 1 604 60 60 LYS HB2 H 2.387 0.007 2 605 60 60 LYS HB3 H 1.720 0.008 2 606 60 60 LYS HG2 H 1.398 0.006 1 607 60 60 LYS HG3 H 1.397 0.009 1 608 60 60 LYS HD2 H 1.565 . 1 609 60 60 LYS HD3 H 1.565 . 1 610 60 60 LYS C C 178.592 0.015 1 611 60 60 LYS CA C 59.901 0.115 1 612 60 60 LYS CB C 33.085 0.138 1 613 60 60 LYS CG C 25.967 0.026 1 614 60 60 LYS CD C 29.841 . 1 615 60 60 LYS CE C 42.377 . 1 616 60 60 LYS N N 120.998 0.08 1 617 61 61 ARG H H 9.243 0.01 1 618 61 61 ARG HA H 3.642 0.012 1 619 61 61 ARG HB2 H 1.091 . 2 620 61 61 ARG HB3 H 2.192 0.014 2 621 61 61 ARG HG2 H 1.744 0.017 1 622 61 61 ARG HG3 H 1.754 0.016 1 623 61 61 ARG C C 177.545 . 1 624 61 61 ARG CA C 60.441 0.144 1 625 61 61 ARG CB C 29.902 0.075 1 626 61 61 ARG CG C 26.606 0.174 1 627 61 61 ARG CD C 44.082 . 1 628 61 61 ARG N N 121.995 0.073 1 629 62 62 GLU H H 7.381 0.008 1 630 62 62 GLU HA H 4.162 0.01 1 631 62 62 GLU HB2 H 2.130 0.021 1 632 62 62 GLU HB3 H 2.131 0.019 1 633 62 62 GLU HG2 H 2.142 0.012 1 634 62 62 GLU HG3 H 2.146 0.011 1 635 62 62 GLU C C 179.609 0.017 1 636 62 62 GLU CA C 59.701 0.147 1 637 62 62 GLU CB C 29.769 0.128 1 638 62 62 GLU CG C 36.275 0.002 1 639 62 62 GLU N N 116.984 0.031 1 640 63 63 ILE H H 7.379 0.013 1 641 63 63 ILE HA H 3.903 0.012 1 642 63 63 ILE HB H 1.994 0.016 1 643 63 63 ILE HG12 H 1.455 . 1 644 63 63 ILE HG13 H 1.455 . 1 645 63 63 ILE HG2 H 0.834 0.01 1 646 63 63 ILE HD1 H 0.818 0.004 1 647 63 63 ILE C C 178.114 0.029 1 648 63 63 ILE CA C 64.634 0.117 1 649 63 63 ILE CB C 38.076 0.153 1 650 63 63 ILE CG1 C 28.336 0.121 1 651 63 63 ILE CG2 C 17.811 0.222 1 652 63 63 ILE CD1 C 12.741 0.135 1 653 63 63 ILE N N 118.763 0.052 1 654 64 64 TYR H H 9.102 0.007 1 655 64 64 TYR HA H 4.100 0.016 1 656 64 64 TYR HB2 H 3.098 0.01 2 657 64 64 TYR HB3 H 2.743 0.009 2 658 64 64 TYR HD1 H 6.941 0.016 1 659 64 64 TYR HD2 H 6.941 0.016 1 660 64 64 TYR HE1 H 6.817 0.006 1 661 64 64 TYR HE2 H 6.817 0.006 1 662 64 64 TYR C C 179.340 0.045 1 663 64 64 TYR CA C 61.662 0.217 1 664 64 64 TYR CB C 38.338 0.185 1 665 64 64 TYR N N 121.657 0.048 1 666 65 65 ASP H H 9.253 0.008 1 667 65 65 ASP HA H 4.596 0.014 1 668 65 65 ASP HB2 H 2.630 0.026 2 669 65 65 ASP HB3 H 2.741 0.034 2 670 65 65 ASP C C 177.554 0.002 1 671 65 65 ASP CA C 56.931 0.127 1 672 65 65 ASP CB C 40.598 0.227 1 673 65 65 ASP N N 122.088 0.078 1 674 66 66 GLN H H 7.353 0.012 1 675 66 66 GLN HA H 4.046 0.02 1 676 66 66 GLN HB2 H 1.650 0.005 2 677 66 66 GLN HB3 H 1.204 0.007 2 678 66 66 GLN HG2 H 2.082 0.007 2 679 66 66 GLN HG3 H 2.079 0.008 1 680 66 66 GLN C C 177.326 . 1 681 66 66 GLN CA C 57.713 0.201 1 682 66 66 GLN CB C 30.592 0.181 1 683 66 66 GLN CG C 33.892 0.143 1 684 66 66 GLN N N 114.743 0.062 1 685 67 67 TYR H H 8.825 0.006 1 686 67 67 TYR HA H 4.755 0.004 1 687 67 67 TYR HB2 H 3.119 0.005 2 688 67 67 TYR HB3 H 2.647 0.013 2 689 67 67 TYR HD1 H 7.225 0.01 1 690 67 67 TYR HD2 H 7.225 0.01 1 691 67 67 TYR HE1 H 6.807 . 1 692 67 67 TYR HE2 H 6.807 . 1 693 67 67 TYR C C 177.322 . 1 694 67 67 TYR CA C 58.182 0.161 1 695 67 67 TYR CB C 41.465 0.207 1 696 67 67 TYR N N 113.706 0.043 1 697 68 68 GLY H H 8.728 0.008 1 698 68 68 GLY HA2 H 4.466 0.009 2 699 68 68 GLY HA3 H 3.356 0.005 2 700 68 68 GLY C C 174.086 . 1 701 68 68 GLY CA C 44.559 0.198 1 702 68 68 GLY N N 112.257 0.043 1 703 69 69 LEU H H 8.655 0.011 1 704 69 69 LEU HA H 4.098 0.01 1 705 69 69 LEU HB2 H 1.876 0.009 2 706 69 69 LEU HB3 H 2.076 0.002 2 707 69 69 LEU HG H 0.900 0.004 1 708 69 69 LEU HD1 H 0.964 . 1 709 69 69 LEU HD2 H 0.963 0.001 1 710 69 69 LEU C C 174.093 . 1 711 69 69 LEU CA C 59.378 0.028 1 712 69 69 LEU CB C 43.460 0.162 1 713 69 69 LEU CG C 26.820 0.061 1 714 69 69 LEU CD1 C 23.366 0.161 1 715 69 69 LEU CD2 C 23.356 0.197 1 716 69 69 LEU N N 119.641 0.054 1 717 70 70 GLU H H 8.592 0.01 1 718 70 70 GLU HA H 3.954 0.014 1 719 70 70 GLU HB2 H 1.973 0.005 1 720 70 70 GLU HB3 H 1.970 0.009 1 721 70 70 GLU HG2 H 1.978 0.003 1 722 70 70 GLU HG3 H 1.978 0.003 1 723 70 70 GLU C C 179.828 . 1 724 70 70 GLU CA C 60.077 0.144 1 725 70 70 GLU CB C 28.369 0.169 1 726 70 70 GLU CG C 36.384 0.02 1 727 70 70 GLU N N 117.874 0.045 1 728 71 71 ALA H H 8.279 0.01 1 729 71 71 ALA HA H 3.981 0.014 1 730 71 71 ALA HB H 1.103 0.011 1 731 71 71 ALA C C 179.586 . 1 732 71 71 ALA CA C 54.510 0.274 1 733 71 71 ALA CB C 19.481 0.191 1 734 71 71 ALA N N 121.542 0.18 1 735 72 72 ALA H H 7.943 0.007 1 736 72 72 ALA HA H 3.954 0.016 1 737 72 72 ALA HB H 1.512 0.012 1 738 72 72 ALA C C 179.182 . 1 739 72 72 ALA CA C 55.304 0.166 1 740 72 72 ALA CB C 18.701 0.136 1 741 72 72 ALA N N 120.409 0.065 1 742 73 73 ARG H H 8.210 0.008 1 743 73 73 ARG HA H 3.994 0.015 1 744 73 73 ARG HB2 H 1.837 0.015 2 745 73 73 ARG HB3 H 1.839 0.014 1 746 73 73 ARG HG2 H 1.551 0.012 1 747 73 73 ARG HG3 H 1.550 0.01 1 748 73 73 ARG HD2 H 2.975 0.007 1 749 73 73 ARG HD3 H 2.974 0.008 1 750 73 73 ARG HE H 10.041 0.004 1 751 73 73 ARG C C 178.015 0.014 1 752 73 73 ARG CA C 58.771 0.219 1 753 73 73 ARG CB C 31.579 0.168 1 754 73 73 ARG CG C 27.296 0.054 1 755 73 73 ARG CD C 44.164 0.302 1 756 73 73 ARG N N 116.206 0.054 1 757 73 73 ARG NE N 120.177 . 1 758 74 74 SER H H 7.724 0.007 1 759 74 74 SER HA H 4.403 0.006 1 760 74 74 SER HB2 H 3.922 0.023 1 761 74 74 SER HB3 H 3.928 0.027 1 762 74 74 SER C C 174.912 . 1 763 74 74 SER CA C 59.311 0.148 1 764 74 74 SER CB C 64.204 0.148 1 765 74 74 SER N N 112.794 0.05 1 766 75 75 GLY H H 7.974 0.005 1 767 75 75 GLY HA2 H 3.739 0.011 2 768 75 75 GLY HA3 H 4.136 0.012 2 769 75 75 GLY C C 173.920 . 1 770 75 75 GLY CA C 45.533 0.136 1 771 75 75 GLY N N 109.677 0.044 1 772 76 76 GLY H H 8.121 0.005 1 773 76 76 GLY C C 173.922 . 1 774 76 76 GLY CA C 44.545 . 1 775 76 76 GLY N N 108.581 0.083 1 776 77 77 PRO HA H 4.153 0.006 1 777 77 77 PRO HB2 H 1.619 0.011 2 778 77 77 PRO HB3 H 1.525 0.001 2 779 77 77 PRO CA C 62.963 0.186 1 780 77 77 PRO CB C 31.996 0.215 1 781 78 78 SER H H 8.060 0.008 1 782 78 78 SER HA H 4.306 0.008 1 783 78 78 SER HB2 H 3.687 0.015 1 784 78 78 SER HB3 H 3.681 0.004 1 785 78 78 SER C C 173.983 . 1 786 78 78 SER CA C 57.972 0.156 1 787 78 78 SER CB C 63.537 0.152 1 788 78 78 SER N N 115.238 0.051 1 789 79 79 PHE H H 8.069 0.006 1 790 79 79 PHE HA H 4.642 0.012 1 791 79 79 PHE HB2 H 2.921 0.003 2 792 79 79 PHE HB3 H 3.145 0.005 2 793 79 79 PHE HD1 H 7.183 0.002 1 794 79 79 PHE HD2 H 7.183 0.002 1 795 79 79 PHE C C 175.623 0.007 1 796 79 79 PHE CA C 57.455 0.086 1 797 79 79 PHE CB C 39.887 0.131 1 798 79 79 PHE CD1 C 131.516 . 1 799 79 79 PHE CD2 C 131.516 . 1 800 79 79 PHE N N 121.651 0.194 1 801 80 80 GLY H H 8.061 0.006 1 802 80 80 GLY C C 182.695 . 1 803 80 80 GLY CA C 44.434 . 1 804 80 80 GLY N N 110.669 0.051 1 stop_ save_