data_36045 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of E.coli HdeA ; _BMRB_accession_number 36045 _BMRB_flat_file_name bmr36045.str _Entry_type original _Submission_date 2017-01-14 _Accession_date 2018-01-18 _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 Yang C. . . 2 Hu Y. . . 3 Jin C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 459 "13C chemical shifts" 345 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-10 original BMRB . stop_ _Original_release_date 2018-01-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterizations of the Interactions between Escherichia coli Periplasmic Chaperone HdeA and Its Native Substrates during Acid Stress ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29016106 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yu X. C. . 2 Yang C. . . 3 Ding J. . . 4 Niu X. . . 5 Hu Y. . . 6 Jin C. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 43 _Journal_ASTM BICHAW _Journal_ISSN 1520-4995 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5748 _Page_last 5757 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Acid stress chaperone HdeA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $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 'Acid stress chaperone HdeA' _Molecular_mass 9752.882 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; ADAQKAADNKKPVNSWTCED FLAVDESFQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQACTQDKQANFKDKVKG EWDKIKKDM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 ALA 4 4 GLN 5 5 LYS 6 6 ALA 7 7 ALA 8 8 ASP 9 9 ASN 10 10 LYS 11 11 LYS 12 12 PRO 13 13 VAL 14 14 ASN 15 15 SER 16 16 TRP 17 17 THR 18 18 CYS 19 19 GLU 20 20 ASP 21 21 PHE 22 22 LEU 23 23 ALA 24 24 VAL 25 25 ASP 26 26 GLU 27 27 SER 28 28 PHE 29 29 GLN 30 30 PRO 31 31 THR 32 32 ALA 33 33 VAL 34 34 GLY 35 35 PHE 36 36 ALA 37 37 GLU 38 38 ALA 39 39 LEU 40 40 ASN 41 41 ASN 42 42 LYS 43 43 ASP 44 44 LYS 45 45 PRO 46 46 GLU 47 47 ASP 48 48 ALA 49 49 VAL 50 50 LEU 51 51 ASP 52 52 VAL 53 53 GLN 54 54 GLY 55 55 ILE 56 56 ALA 57 57 THR 58 58 VAL 59 59 THR 60 60 PRO 61 61 ALA 62 62 ILE 63 63 VAL 64 64 GLN 65 65 ALA 66 66 CYS 67 67 THR 68 68 GLN 69 69 ASP 70 70 LYS 71 71 GLN 72 72 ALA 73 73 ASN 74 74 PHE 75 75 LYS 76 76 ASP 77 77 LYS 78 78 VAL 79 79 LYS 80 80 GLY 81 81 GLU 82 82 TRP 83 83 ASP 84 84 LYS 85 85 ILE 86 86 LYS 87 87 LYS 88 88 ASP 89 89 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Escherichia coli O157:H7' 83334 Bacteria . Escherichia 'Escherichia coli' O157:H7 'hdeA, Z4922, ECs4390' 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' . Escherichia coli . vector . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM '[U-99% 13C; U-99% 15N]' 'sodium citrate' 20 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_13C/15N-filtered_13C-edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered 13C-edited NOESY' _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' 180 . mM pH 3.0 . pH pressure 1 . atm temperature 298 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 13C/15N-filtered 13C-edited NOESY' 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 1 1 ALA HA H 4.106 . . 2 1 1 ALA HB H 1.533 . . 3 1 1 ALA C C 173.632 . . 4 1 1 ALA CA C 51.894 . . 5 1 1 ALA CB C 19.341 . . 6 2 2 ASP H H 8.763 . . 7 2 2 ASP HA H 4.702 . . 8 2 2 ASP HB2 H 2.748 . . 9 2 2 ASP HB3 H 2.858 . . 10 2 2 ASP C C 175.339 . . 11 2 2 ASP CA C 53.583 . . 12 2 2 ASP CB C 39.508 . . 13 2 2 ASP N N 120.530 . . 14 3 3 ALA H H 8.518 . . 15 3 3 ALA HA H 4.293 . . 16 3 3 ALA HB H 1.400 . . 17 3 3 ALA C C 177.977 . . 18 3 3 ALA CA C 53.126 . . 19 3 3 ALA CB C 19.200 . . 20 3 3 ALA N N 126.117 . . 21 4 4 GLN H H 8.336 . . 22 4 4 GLN HA H 4.260 . . 23 4 4 GLN HB2 H 1.999 . . 24 4 4 GLN HB3 H 2.072 . . 25 4 4 GLN HG2 H 2.515 . . 26 4 4 GLN HG3 H 2.360 . . 27 4 4 GLN HE21 H 7.536 . . 28 4 4 GLN HE22 H 6.870 . . 29 4 4 GLN C C 176.231 . . 30 4 4 GLN CA C 56.343 . . 31 4 4 GLN CB C 29.260 . . 32 4 4 GLN CG C 33.989 . . 33 4 4 GLN N N 119.990 . . 34 4 4 GLN NE2 N 113.358 . . 35 5 5 LYS H H 8.211 . . 36 5 5 LYS HA H 4.249 . . 37 5 5 LYS HB2 H 1.743 . . 38 5 5 LYS HB3 H 1.812 . . 39 5 5 LYS HG2 H 1.483 . . 40 5 5 LYS HG3 H 1.404 . . 41 5 5 LYS HD2 H 1.642 . . 42 5 5 LYS HD3 H 1.670 . . 43 5 5 LYS HE3 H 2.997 . . 44 5 5 LYS C C 176.541 . . 45 5 5 LYS CA C 56.527 . . 46 5 5 LYS CB C 32.962 . . 47 5 5 LYS CG C 24.936 . . 48 5 5 LYS CD C 29.159 . . 49 5 5 LYS CE C 42.231 . . 50 5 5 LYS N N 123.063 . . 51 6 6 ALA H H 8.220 . . 52 6 6 ALA HA H 4.260 . . 53 6 6 ALA HB H 1.345 . . 54 6 6 ALA C C 177.666 . . 55 6 6 ALA CA C 52.697 . . 56 6 6 ALA CB C 19.222 . . 57 6 6 ALA N N 125.533 . . 58 7 7 ALA H H 8.201 . . 59 7 7 ALA HA H 4.238 . . 60 7 7 ALA HB H 1.345 . . 61 7 7 ALA C C 177.821 . . 62 7 7 ALA CA C 52.738 . . 63 7 7 ALA CB C 19.300 . . 64 7 7 ALA N N 123.752 . . 65 8 8 ASP H H 8.300 . . 66 8 8 ASP HA H 4.602 . . 67 8 8 ASP HB2 H 2.881 . . 68 8 8 ASP HB3 H 2.770 . . 69 8 8 ASP C C 175.184 . . 70 8 8 ASP CA C 53.598 . . 71 8 8 ASP CB C 38.731 . . 72 8 8 ASP N N 119.094 . . 73 9 9 ASN H H 8.376 . . 74 9 9 ASN HA H 4.669 . . 75 9 9 ASN HB2 H 2.748 . . 76 9 9 ASN HB3 H 2.902 . . 77 9 9 ASN HD21 H 7.279 . . 78 9 9 ASN HD22 H 6.342 . . 79 9 9 ASN C C 175.416 . . 80 9 9 ASN CA C 53.611 . . 81 9 9 ASN CB C 38.600 . . 82 9 9 ASN N N 120.032 . . 83 9 9 ASN ND2 N 111.375 . . 84 10 10 LYS H H 8.280 . . 85 10 10 LYS HA H 4.404 . . 86 10 10 LYS HB2 H 1.765 . . 87 10 10 LYS HB3 H 1.975 . . 88 10 10 LYS HG2 H 1.401 . . 89 10 10 LYS HG3 H 1.482 . . 90 10 10 LYS HD2 H 1.684 . . 91 10 10 LYS HD3 H 1.636 . . 92 10 10 LYS HE3 H 3.013 . . 93 10 10 LYS C C 175.804 . . 94 10 10 LYS CA C 56.000 . . 95 10 10 LYS CB C 32.859 . . 96 10 10 LYS CG C 25.017 . . 97 10 10 LYS CD C 29.042 . . 98 10 10 LYS CE C 42.294 . . 99 10 10 LYS N N 121.853 . . 100 11 11 LYS H H 8.157 . . 101 11 11 LYS HA H 4.582 . . 102 11 11 LYS HB3 H 1.881 . . 103 11 11 LYS CA C 54.600 . . 104 11 11 LYS CB C 33.800 . . 105 11 11 LYS N N 123.265 . . 106 12 12 PRO HA H 4.282 . . 107 12 12 PRO HB2 H 1.918 . . 108 12 12 PRO HB3 H 2.204 . . 109 12 12 PRO HG2 H 1.944 . . 110 12 12 PRO HG3 H 2.254 . . 111 12 12 PRO HD2 H 4.095 . . 112 12 12 PRO HD3 H 3.708 . . 113 12 12 PRO C C 178.132 . . 114 12 12 PRO CA C 63.700 . . 115 12 12 PRO CB C 32.800 . . 116 12 12 PRO CG C 28.200 . . 117 12 12 PRO CD C 51.339 . . 118 13 13 VAL H H 7.739 . . 119 13 13 VAL HA H 2.251 . . 120 13 13 VAL HB H 1.544 . . 121 13 13 VAL HG1 H 0.216 . . 122 13 13 VAL HG2 H 0.580 . . 123 13 13 VAL C C 178.054 . . 124 13 13 VAL CA C 65.400 . . 125 13 13 VAL CB C 31.055 . . 126 13 13 VAL CG1 C 23.894 . . 127 13 13 VAL CG2 C 20.524 . . 128 13 13 VAL N N 125.990 . . 129 14 14 ASN H H 9.879 . . 130 14 14 ASN HA H 4.508 . . 131 14 14 ASN HB2 H 2.756 . . 132 14 14 ASN HB3 H 2.854 . . 133 14 14 ASN HD21 H 7.374 . . 134 14 14 ASN HD22 H 7.005 . . 135 14 14 ASN C C 176.076 . . 136 14 14 ASN CA C 55.500 . . 137 14 14 ASN CB C 37.903 . . 138 14 14 ASN N N 121.623 . . 139 14 14 ASN ND2 N 109.445 . . 140 15 15 SER H H 8.397 . . 141 15 15 SER HA H 4.787 . . 142 15 15 SER HB2 H 4.181 . . 143 15 15 SER HB3 H 4.078 . . 144 15 15 SER C C 174.796 . . 145 15 15 SER CA C 58.426 . . 146 15 15 SER CB C 64.862 . . 147 15 15 SER N N 114.295 . . 148 16 16 TRP H H 8.174 . . 149 16 16 TRP HA H 5.066 . . 150 16 16 TRP HB2 H 3.530 . . 151 16 16 TRP HB3 H 3.745 . . 152 16 16 TRP C C 179.257 . . 153 16 16 TRP CA C 57.500 . . 154 16 16 TRP CB C 30.318 . . 155 16 16 TRP N N 124.000 . . 156 17 17 THR H H 9.828 . . 157 17 17 THR HA H 5.270 . . 158 17 17 THR HB H 4.862 . . 159 17 17 THR HG2 H 1.416 . . 160 17 17 THR C C 177.977 . . 161 17 17 THR CA C 60.458 . . 162 17 17 THR CB C 72.800 . . 163 17 17 THR CG2 C 22.209 . . 164 17 17 THR N N 115.011 . . 165 18 18 CYS H H 9.489 . . 166 18 18 CYS HA H 4.615 . . 167 18 18 CYS HB2 H 3.133 . . 168 18 18 CYS HB3 H 3.337 . . 169 18 18 CYS C C 176.309 . . 170 18 18 CYS CA C 59.769 . . 171 18 18 CYS CB C 33.371 . . 172 18 18 CYS N N 122.450 . . 173 19 19 GLU H H 8.618 . . 174 19 19 GLU HA H 3.993 . . 175 19 19 GLU HB2 H 1.989 . . 176 19 19 GLU HB3 H 2.064 . . 177 19 19 GLU HG2 H 2.493 . . 178 19 19 GLU HG3 H 2.358 . . 179 19 19 GLU CA C 59.759 . . 180 19 19 GLU CB C 28.120 . . 181 19 19 GLU CG C 32.700 . . 182 19 19 GLU N N 121.466 . . 183 20 20 ASP H H 7.473 . . 184 20 20 ASP HA H 3.949 . . 185 20 20 ASP HB2 H 1.286 . . 186 20 20 ASP HB3 H 2.747 . . 187 20 20 ASP C C 178.054 . . 188 20 20 ASP CA C 57.734 . . 189 20 20 ASP CB C 39.765 . . 190 20 20 ASP N N 119.611 . . 191 21 21 PHE H H 7.300 . . 192 21 21 PHE HA H 4.164 . . 193 21 21 PHE HB2 H 2.231 . . 194 21 21 PHE HB3 H 3.090 . . 195 21 21 PHE CA C 59.589 . . 196 21 21 PHE CB C 39.100 . . 197 21 21 PHE N N 119.608 . . 198 22 22 LEU H H 8.172 . . 199 22 22 LEU HA H 3.509 . . 200 22 22 LEU HB2 H 1.426 . . 201 22 22 LEU HB3 H 1.748 . . 202 22 22 LEU HG H 1.939 . . 203 22 22 LEU HD1 H 0.892 . . 204 22 22 LEU HD2 H 0.783 . . 205 22 22 LEU C C 177.007 . . 206 22 22 LEU CA C 56.310 . . 207 22 22 LEU CB C 41.105 . . 208 22 22 LEU CG C 26.768 . . 209 22 22 LEU CD1 C 22.302 . . 210 22 22 LEU CD2 C 25.781 . . 211 22 22 LEU N N 118.551 . . 212 23 23 ALA H H 6.998 . . 213 23 23 ALA HA H 4.132 . . 214 23 23 ALA HB H 1.308 . . 215 23 23 ALA C C 178.209 . . 216 23 23 ALA CA C 52.200 . . 217 23 23 ALA CB C 18.800 . . 218 23 23 ALA N N 119.195 . . 219 24 24 VAL H H 7.249 . . 220 24 24 VAL HA H 3.681 . . 221 24 24 VAL HB H 2.091 . . 222 24 24 VAL HG1 H 1.074 . . 223 24 24 VAL HG2 H 1.119 . . 224 24 24 VAL C C 175.533 . . 225 24 24 VAL CA C 62.800 . . 226 24 24 VAL CB C 31.900 . . 227 24 24 VAL CG1 C 23.894 . . 228 24 24 VAL CG2 C 21.834 . . 229 24 24 VAL N N 122.256 . . 230 25 25 ASP H H 8.605 . . 231 25 25 ASP HA H 4.336 . . 232 25 25 ASP HB2 H 2.779 . . 233 25 25 ASP HB3 H 2.854 . . 234 25 25 ASP C C 177.783 . . 235 25 25 ASP CA C 54.927 . . 236 25 25 ASP CB C 40.921 . . 237 25 25 ASP N N 126.121 . . 238 26 26 GLU H H 8.857 . . 239 26 26 GLU HA H 3.799 . . 240 26 26 GLU HB2 H 2.081 . . 241 26 26 GLU HB3 H 2.173 . . 242 26 26 GLU HG2 H 2.491 . . 243 26 26 GLU HG3 H 2.574 . . 244 26 26 GLU C C 178.946 . . 245 26 26 GLU CA C 60.275 . . 246 26 26 GLU CB C 27.995 . . 247 26 26 GLU CG C 33.161 . . 248 26 26 GLU N N 125.906 . . 249 27 27 SER H H 8.497 . . 250 27 27 SER HA H 4.110 . . 251 27 27 SER HB3 H 3.649 . . 252 27 27 SER C C 175.610 . . 253 27 27 SER CA C 61.186 . . 254 27 27 SER CB C 62.815 . . 255 27 27 SER N N 113.732 . . 256 28 28 PHE H H 8.278 . . 257 28 28 PHE HA H 4.733 . . 258 28 28 PHE HB2 H 3.371 . . 259 28 28 PHE HB3 H 2.800 . . 260 28 28 PHE C C 174.679 . . 261 28 28 PHE CA C 58.193 . . 262 28 28 PHE CB C 40.939 . . 263 28 28 PHE N N 118.805 . . 264 29 29 GLN H H 7.828 . . 265 29 29 GLN HA H 4.224 . . 266 29 29 GLN HB2 H 2.504 . . 267 29 29 GLN HB3 H 1.846 . . 268 29 29 GLN HG2 H 1.582 . . 269 29 29 GLN HG3 H 2.423 . . 270 29 29 GLN CA C 62.259 . . 271 29 29 GLN CB C 25.590 . . 272 29 29 GLN CG C 35.700 . . 273 29 29 GLN N N 123.580 . . 274 30 30 PRO HA H 4.722 . . 275 30 30 PRO HB2 H 2.006 . . 276 30 30 PRO HB3 H 2.371 . . 277 30 30 PRO HG2 H 2.218 . . 278 30 30 PRO HG3 H 2.125 . . 279 30 30 PRO HD2 H 3.694 . . 280 30 30 PRO HD3 H 3.948 . . 281 30 30 PRO C C 178.287 . . 282 30 30 PRO CA C 65.900 . . 283 30 30 PRO CB C 30.900 . . 284 30 30 PRO CG C 28.574 . . 285 30 30 PRO CD C 50.480 . . 286 31 31 THR H H 7.035 . . 287 31 31 THR HA H 4.529 . . 288 31 31 THR HB H 4.175 . . 289 31 31 THR HG2 H 1.364 . . 290 31 31 THR C C 176.309 . . 291 31 31 THR CA C 67.143 . . 292 31 31 THR CB C 67.920 . . 293 31 31 THR CG2 C 23.145 . . 294 31 31 THR N N 113.882 . . 295 32 32 ALA H H 8.302 . . 296 32 32 ALA HA H 4.196 . . 297 32 32 ALA HB H 1.855 . . 298 32 32 ALA C C 178.714 . . 299 32 32 ALA CA C 55.800 . . 300 32 32 ALA CB C 18.200 . . 301 32 32 ALA N N 125.320 . . 302 33 33 VAL H H 8.168 . . 303 33 33 VAL HA H 3.584 . . 304 33 33 VAL HB H 2.467 . . 305 33 33 VAL HG1 H 1.326 . . 306 33 33 VAL HG2 H 0.929 . . 307 33 33 VAL C C 178.015 . . 308 33 33 VAL CA C 67.655 . . 309 33 33 VAL CB C 31.676 . . 310 33 33 VAL CG1 C 24.736 . . 311 33 33 VAL CG2 C 21.366 . . 312 33 33 VAL N N 118.807 . . 313 34 34 GLY H H 8.978 . . 314 34 34 GLY HA2 H 3.692 . . 315 34 34 GLY HA3 H 3.842 . . 316 34 34 GLY C C 174.097 . . 317 34 34 GLY CA C 47.593 . . 318 34 34 GLY N N 106.221 . . 319 35 35 PHE H H 8.507 . . 320 35 35 PHE HA H 3.681 . . 321 35 35 PHE HB2 H 2.994 . . 322 35 35 PHE HB3 H 3.187 . . 323 35 35 PHE C C 176.658 . . 324 35 35 PHE CA C 61.402 . . 325 35 35 PHE CB C 40.860 . . 326 35 35 PHE N N 123.272 . . 327 36 36 ALA H H 8.075 . . 328 36 36 ALA HA H 3.724 . . 329 36 36 ALA HB H 1.232 . . 330 36 36 ALA C C 179.412 . . 331 36 36 ALA CA C 55.434 . . 332 36 36 ALA CB C 18.096 . . 333 36 36 ALA N N 118.800 . . 334 37 37 GLU H H 8.313 . . 335 37 37 GLU HA H 3.743 . . 336 37 37 GLU HB2 H 1.779 . . 337 37 37 GLU HB3 H 1.715 . . 338 37 37 GLU HG2 H 1.505 . . 339 37 37 GLU HG3 H 1.345 . . 340 37 37 GLU C C 178.403 . . 341 37 37 GLU CA C 58.673 . . 342 37 37 GLU CB C 27.324 . . 343 37 37 GLU CG C 31.570 . . 344 37 37 GLU N N 117.839 . . 345 38 38 ALA H H 7.928 . . 346 38 38 ALA HA H 3.176 . . 347 38 38 ALA HB H 0.287 . . 348 38 38 ALA C C 179.878 . . 349 38 38 ALA CA C 55.021 . . 350 38 38 ALA CB C 18.068 . . 351 38 38 ALA N N 123.070 . . 352 39 39 LEU H H 7.480 . . 353 39 39 LEU HA H 3.530 . . 354 39 39 LEU HB2 H 1.260 . . 355 39 39 LEU HB3 H 1.500 . . 356 39 39 LEU HG H 0.663 . . 357 39 39 LEU HD1 H 0.554 . . 358 39 39 LEU C C 178.365 . . 359 39 39 LEU CA C 57.028 . . 360 39 39 LEU CB C 42.503 . . 361 39 39 LEU CG C 25.299 . . 362 39 39 LEU CD1 C 23.769 . . 363 39 39 LEU N N 115.090 . . 364 40 40 ASN H H 7.212 . . 365 40 40 ASN HA H 4.550 . . 366 40 40 ASN HB2 H 2.611 . . 367 40 40 ASN HB3 H 2.729 . . 368 40 40 ASN CA C 54.033 . . 369 40 40 ASN CB C 39.528 . . 370 40 40 ASN N N 114.134 . . 371 41 41 ASN H H 7.480 . . 372 41 41 ASN HA H 4.669 . . 373 41 41 ASN HB2 H 2.618 . . 374 41 41 ASN HB3 H 2.789 . . 375 41 41 ASN HD21 H 7.277 . . 376 41 41 ASN HD22 H 6.803 . . 377 41 41 ASN C C 175.494 . . 378 41 41 ASN CA C 53.653 . . 379 41 41 ASN CB C 39.921 . . 380 41 41 ASN N N 119.505 . . 381 41 41 ASN ND2 N 113.533 . . 382 42 42 LYS H H 7.886 . . 383 42 42 LYS HA H 4.014 . . 384 42 42 LYS HB2 H 1.781 . . 385 42 42 LYS HB3 H 1.885 . . 386 42 42 LYS HG3 H 1.467 . . 387 42 42 LYS HD3 H 1.575 . . 388 42 42 LYS HE3 H 2.978 . . 389 42 42 LYS C C 176.464 . . 390 42 42 LYS CA C 57.932 . . 391 42 42 LYS CB C 32.171 . . 392 42 42 LYS CG C 25.111 . . 393 42 42 LYS CD C 29.136 . . 394 42 42 LYS CE C 42.055 . . 395 42 42 LYS N N 120.775 . . 396 43 43 ASP H H 8.207 . . 397 43 43 ASP HA H 4.551 . . 398 43 43 ASP HB2 H 2.599 . . 399 43 43 ASP HB3 H 2.704 . . 400 43 43 ASP C C 176.037 . . 401 43 43 ASP CA C 54.259 . . 402 43 43 ASP CB C 39.048 . . 403 43 43 ASP N N 118.525 . . 404 44 44 LYS H H 8.108 . . 405 44 44 LYS HA H 4.595 . . 406 44 44 LYS HB2 H 1.647 . . 407 44 44 LYS HB3 H 1.903 . . 408 44 44 LYS HG2 H 1.620 . . 409 44 44 LYS HG3 H 1.437 . . 410 44 44 LYS HD2 H 1.696 . . 411 44 44 LYS HD3 H 1.674 . . 412 44 44 LYS HE2 H 2.930 . . 413 44 44 LYS HE3 H 3.001 . . 414 44 44 LYS CA C 54.294 . . 415 44 44 LYS CB C 31.913 . . 416 44 44 LYS CG C 24.796 . . 417 44 44 LYS CD C 29.488 . . 418 44 44 LYS CE C 42.267 . . 419 44 44 LYS N N 121.454 . . 420 45 45 PRO HA H 4.132 . . 421 45 45 PRO HB2 H 1.894 . . 422 45 45 PRO HB3 H 2.124 . . 423 45 45 PRO HG2 H 2.117 . . 424 45 45 PRO HG3 H 1.991 . . 425 45 45 PRO HD2 H 3.793 . . 426 45 45 PRO HD3 H 3.696 . . 427 45 45 PRO C C 177.899 . . 428 45 45 PRO CA C 65.800 . . 429 45 45 PRO CB C 31.900 . . 430 45 45 PRO CG C 27.826 . . 431 45 45 PRO CD C 50.199 . . 432 46 46 GLU H H 8.994 . . 433 46 46 GLU HA H 4.105 . . 434 46 46 GLU HB2 H 2.088 . . 435 46 46 GLU HB3 H 2.028 . . 436 46 46 GLU HG2 H 2.363 . . 437 46 46 GLU HG3 H 2.453 . . 438 46 46 GLU C C 175.649 . . 439 46 46 GLU CA C 58.187 . . 440 46 46 GLU CB C 27.748 . . 441 46 46 GLU CG C 34.004 . . 442 46 46 GLU N N 115.454 . . 443 47 47 ASP H H 7.703 . . 444 47 47 ASP HA H 4.894 . . 445 47 47 ASP HB2 H 2.671 . . 446 47 47 ASP HB3 H 3.026 . . 447 47 47 ASP C C 175.339 . . 448 47 47 ASP CA C 52.837 . . 449 47 47 ASP CB C 40.709 . . 450 47 47 ASP N N 116.363 . . 451 48 48 ALA H H 7.130 . . 452 48 48 ALA HA H 4.325 . . 453 48 48 ALA HB H 1.426 . . 454 48 48 ALA C C 176.774 . . 455 48 48 ALA CA C 53.784 . . 456 48 48 ALA CB C 20.111 . . 457 48 48 ALA N N 123.477 . . 458 49 49 VAL H H 8.536 . . 459 49 49 VAL HA H 4.078 . . 460 49 49 VAL HB H 2.027 . . 461 49 49 VAL HG1 H 0.815 . . 462 49 49 VAL HG2 H 0.895 . . 463 49 49 VAL C C 174.175 . . 464 49 49 VAL CA C 61.231 . . 465 49 49 VAL CB C 34.543 . . 466 49 49 VAL CG1 C 21.460 . . 467 49 49 VAL CG2 C 20.524 . . 468 49 49 VAL N N 123.734 . . 469 50 50 LEU H H 8.912 . . 470 50 50 LEU HA H 3.690 . . 471 50 50 LEU HB2 H -0.063 . . 472 50 50 LEU HB3 H 1.440 . . 473 50 50 LEU HG H 0.597 . . 474 50 50 LEU HD1 H 0.263 . . 475 50 50 LEU C C 173.865 . . 476 50 50 LEU CA C 53.630 . . 477 50 50 LEU CB C 42.020 . . 478 50 50 LEU CG C 26.609 . . 479 50 50 LEU CD1 C 23.291 . . 480 50 50 LEU N N 128.603 . . 481 51 51 ASP H H 8.583 . . 482 51 51 ASP HA H 4.905 . . 483 51 51 ASP HB2 H 2.650 . . 484 51 51 ASP HB3 H 3.283 . . 485 51 51 ASP C C 175.921 . . 486 51 51 ASP CA C 51.306 . . 487 51 51 ASP CB C 39.308 . . 488 51 51 ASP N N 128.151 . . 489 52 52 VAL H H 8.371 . . 490 52 52 VAL HA H 3.308 . . 491 52 52 VAL HB H 1.727 . . 492 52 52 VAL HG1 H 0.508 . . 493 52 52 VAL HG2 H 0.903 . . 494 52 52 VAL C C 177.201 . . 495 52 52 VAL CA C 67.061 . . 496 52 52 VAL CB C 31.228 . . 497 52 52 VAL CG1 C 21.460 . . 498 52 52 VAL CG2 C 19.494 . . 499 52 52 VAL N N 123.882 . . 500 53 53 GLN H H 8.304 . . 501 53 53 GLN HA H 3.971 . . 502 53 53 GLN HB2 H 2.071 . . 503 53 53 GLN HB3 H 2.004 . . 504 53 53 GLN HG3 H 2.364 . . 505 53 53 GLN HE21 H 7.494 . . 506 53 53 GLN HE22 H 6.869 . . 507 53 53 GLN C C 179.334 . . 508 53 53 GLN CA C 58.800 . . 509 53 53 GLN CB C 27.900 . . 510 53 53 GLN CG C 34.004 . . 511 53 53 GLN N N 120.029 . . 512 53 53 GLN NE2 N 112.386 . . 513 54 54 GLY H H 8.009 . . 514 54 54 GLY HA2 H 3.552 . . 515 54 54 GLY HA3 H 3.692 . . 516 54 54 GLY C C 175.571 . . 517 54 54 GLY CA C 47.818 . . 518 54 54 GLY N N 110.275 . . 519 55 55 ILE H H 8.305 . . 520 55 55 ILE HA H 3.799 . . 521 55 55 ILE HB H 2.070 . . 522 55 55 ILE HG12 H 1.875 . . 523 55 55 ILE HG13 H 1.207 . . 524 55 55 ILE HG2 H 1.064 . . 525 55 55 ILE HD1 H 0.766 . . 526 55 55 ILE C C 179.296 . . 527 55 55 ILE CA C 65.149 . . 528 55 55 ILE CB C 37.510 . . 529 55 55 ILE CG1 C 29.417 . . 530 55 55 ILE CG2 C 18.558 . . 531 55 55 ILE CD1 C 12.797 . . 532 55 55 ILE N N 123.271 . . 533 56 56 ALA H H 8.660 . . 534 56 56 ALA HA H 4.282 . . 535 56 56 ALA HB H 1.544 . . 536 56 56 ALA C C 179.994 . . 537 56 56 ALA CA C 55.200 . . 538 56 56 ALA CB C 18.577 . . 539 56 56 ALA N N 124.863 . . 540 57 57 THR H H 8.053 . . 541 57 57 THR HA H 4.110 . . 542 57 57 THR HB H 4.250 . . 543 57 57 THR HG2 H 1.245 . . 544 57 57 THR C C 176.347 . . 545 57 57 THR CA C 66.025 . . 546 57 57 THR CB C 69.495 . . 547 57 57 THR CG2 C 21.741 . . 548 57 57 THR N N 113.728 . . 549 58 58 VAL H H 8.654 . . 550 58 58 VAL HA H 4.167 . . 551 58 58 VAL HB H 2.167 . . 552 58 58 VAL HG1 H 1.038 . . 553 58 58 VAL HG2 H 1.057 . . 554 58 58 VAL C C 177.084 . . 555 58 58 VAL CA C 64.200 . . 556 58 58 VAL CB C 32.300 . . 557 58 58 VAL CG1 C 22.677 . . 558 58 58 VAL CG2 C 21.834 . . 559 58 58 VAL N N 119.010 . . 560 59 59 THR H H 8.066 . . 561 59 59 THR HA H 4.143 . . 562 59 59 THR HB H 4.589 . . 563 59 59 THR HG2 H 1.337 . . 564 59 59 THR CA C 72.000 . . 565 59 59 THR CB C 66.278 . . 566 59 59 THR CG2 C 21.801 . . 567 59 59 THR N N 119.411 . . 568 60 60 PRO HA H 4.433 . . 569 60 60 PRO HB2 H 1.973 . . 570 60 60 PRO HB3 H 2.435 . . 571 60 60 PRO HG2 H 2.120 . . 572 60 60 PRO HG3 H 2.216 . . 573 60 60 PRO HD2 H 3.647 . . 574 60 60 PRO HD3 H 3.929 . . 575 60 60 PRO C C 179.373 . . 576 60 60 PRO CA C 66.000 . . 577 60 60 PRO CB C 30.900 . . 578 60 60 PRO CG C 28.200 . . 579 60 60 PRO CD C 50.480 . . 580 61 61 ALA H H 6.893 . . 581 61 61 ALA HA H 4.347 . . 582 61 61 ALA HB H 1.597 . . 583 61 61 ALA C C 181.003 . . 584 61 61 ALA CA C 54.962 . . 585 61 61 ALA CB C 18.050 . . 586 61 61 ALA N N 121.014 . . 587 62 62 ILE H H 8.458 . . 588 62 62 ILE HA H 3.756 . . 589 62 62 ILE HB H 2.124 . . 590 62 62 ILE HG12 H 0.870 . . 591 62 62 ILE HG13 H 1.783 . . 592 62 62 ILE HG2 H 0.801 . . 593 62 62 ILE HD1 H 0.937 . . 594 62 62 ILE C C 178.132 . . 595 62 62 ILE CA C 65.106 . . 596 62 62 ILE CB C 37.640 . . 597 62 62 ILE CG1 C 30.259 . . 598 62 62 ILE CG2 C 18.839 . . 599 62 62 ILE CD1 C 17.296 . . 600 62 62 ILE N N 122.469 . . 601 63 63 VAL H H 8.837 . . 602 63 63 VAL HA H 3.702 . . 603 63 63 VAL HB H 2.360 . . 604 63 63 VAL HG1 H 1.155 . . 605 63 63 VAL HG2 H 0.928 . . 606 63 63 VAL C C 179.257 . . 607 63 63 VAL CA C 68.400 . . 608 63 63 VAL CB C 31.800 . . 609 63 63 VAL CG1 C 23.145 . . 610 63 63 VAL CG2 C 20.992 . . 611 63 63 VAL N N 123.066 . . 612 64 64 GLN H H 8.087 . . 613 64 64 GLN HA H 4.143 . . 614 64 64 GLN HB3 H 2.220 . . 615 64 64 GLN HG2 H 2.493 . . 616 64 64 GLN HG3 H 2.462 . . 617 64 64 GLN C C 178.675 . . 618 64 64 GLN CA C 59.600 . . 619 64 64 GLN CB C 28.300 . . 620 64 64 GLN CG C 33.817 . . 621 64 64 GLN N N 120.549 . . 622 65 65 ALA H H 8.434 . . 623 65 65 ALA HA H 4.228 . . 624 65 65 ALA HB H 1.544 . . 625 65 65 ALA C C 181.856 . . 626 65 65 ALA CA C 55.200 . . 627 65 65 ALA CB C 18.800 . . 628 65 65 ALA N N 122.873 . . 629 66 66 CYS H H 9.207 . . 630 66 66 CYS HA H 5.012 . . 631 66 66 CYS HB2 H 3.122 . . 632 66 66 CYS HB3 H 3.573 . . 633 66 66 CYS C C 176.580 . . 634 66 66 CYS CA C 52.500 . . 635 66 66 CYS CB C 31.200 . . 636 66 66 CYS N N 115.350 . . 637 67 67 THR H H 8.301 . . 638 67 67 THR HA H 3.842 . . 639 67 67 THR HB H 4.443 . . 640 67 67 THR HG2 H 1.313 . . 641 67 67 THR C C 175.378 . . 642 67 67 THR CA C 66.958 . . 643 67 67 THR CB C 69.200 . . 644 67 67 THR CG2 C 21.286 . . 645 67 67 THR N N 117.164 . . 646 68 68 GLN H H 7.271 . . 647 68 68 GLN HA H 4.282 . . 648 68 68 GLN HB2 H 2.059 . . 649 68 68 GLN HB3 H 2.274 . . 650 68 68 GLN HG2 H 2.544 . . 651 68 68 GLN HG3 H 2.490 . . 652 68 68 GLN HE21 H 7.460 . . 653 68 68 GLN HE22 H 6.858 . . 654 68 68 GLN C C 175.804 . . 655 68 68 GLN CA C 56.606 . . 656 68 68 GLN CB C 29.240 . . 657 68 68 GLN CG C 33.910 . . 658 68 68 GLN N N 117.988 . . 659 68 68 GLN NE2 N 112.623 . . 660 69 69 ASP H H 7.352 . . 661 69 69 ASP HA H 4.980 . . 662 69 69 ASP HB2 H 2.650 . . 663 69 69 ASP HB3 H 2.951 . . 664 69 69 ASP C C 174.834 . . 665 69 69 ASP CA C 51.986 . . 666 69 69 ASP CB C 39.161 . . 667 69 69 ASP N N 119.622 . . 668 70 70 LYS H H 8.507 . . 669 70 70 LYS HA H 4.089 . . 670 70 70 LYS HB3 H 1.823 . . 671 70 70 LYS HG2 H 1.719 . . 672 70 70 LYS HG3 H 1.432 . . 673 70 70 LYS HD2 H 1.655 . . 674 70 70 LYS HD3 H 1.773 . . 675 70 70 LYS HE3 H 3.051 . . 676 70 70 LYS C C 177.550 . . 677 70 70 LYS CA C 60.500 . . 678 70 70 LYS CB C 33.325 . . 679 70 70 LYS CG C 26.702 . . 680 70 70 LYS CD C 29.791 . . 681 70 70 LYS CE C 42.429 . . 682 70 70 LYS N N 122.264 . . 683 71 71 GLN H H 8.231 . . 684 71 71 GLN HA H 4.529 . . 685 71 71 GLN HB2 H 2.059 . . 686 71 71 GLN HB3 H 2.371 . . 687 71 71 GLN HG2 H 2.364 . . 688 71 71 GLN HG3 H 2.460 . . 689 71 71 GLN HE21 H 7.565 . . 690 71 71 GLN HE22 H 6.856 . . 691 71 71 GLN C C 176.231 . . 692 71 71 GLN CA C 55.600 . . 693 71 71 GLN CB C 28.293 . . 694 71 71 GLN CG C 34.472 . . 695 71 71 GLN N N 113.676 . . 696 71 71 GLN NE2 N 113.185 . . 697 72 72 ALA H H 7.350 . . 698 72 72 ALA HA H 4.110 . . 699 72 72 ALA HB H 1.544 . . 700 72 72 ALA C C 176.541 . . 701 72 72 ALA CA C 51.900 . . 702 72 72 ALA CB C 20.200 . . 703 72 72 ALA N N 122.057 . . 704 73 73 ASN H H 8.774 . . 705 73 73 ASN HA H 4.721 . . 706 73 73 ASN HB2 H 2.700 . . 707 73 73 ASN HB3 H 2.960 . . 708 73 73 ASN HD21 H 8.025 . . 709 73 73 ASN HD22 H 6.731 . . 710 73 73 ASN C C 176.571 . . 711 73 73 ASN CA C 55.446 . . 712 73 73 ASN CB C 40.438 . . 713 73 73 ASN N N 119.936 . . 714 73 73 ASN ND2 N 113.022 . . 715 74 74 PHE H H 8.485 . . 716 74 74 PHE HA H 4.282 . . 717 74 74 PHE HB2 H 3.070 . . 718 74 74 PHE HB3 H 3.148 . . 719 74 74 PHE C C 176.037 . . 720 74 74 PHE CA C 60.500 . . 721 74 74 PHE CB C 39.100 . . 722 74 74 PHE N N 129.366 . . 723 75 75 LYS H H 9.840 . . 724 75 75 LYS HA H 3.241 . . 725 75 75 LYS HB2 H 1.683 . . 726 75 75 LYS HB3 H 1.930 . . 727 75 75 LYS HG2 H 1.666 . . 728 75 75 LYS HG3 H 1.352 . . 729 75 75 LYS HD2 H 1.562 . . 730 75 75 LYS HD3 H 1.493 . . 731 75 75 LYS HE2 H 2.918 . . 732 75 75 LYS HE3 H 2.949 . . 733 75 75 LYS C C 178.791 . . 734 75 75 LYS CA C 59.700 . . 735 75 75 LYS CB C 30.300 . . 736 75 75 LYS CG C 23.707 . . 737 75 75 LYS CD C 29.323 . . 738 75 75 LYS CE C 42.288 . . 739 75 75 LYS N N 122.868 . . 740 76 76 ASP H H 8.518 . . 741 76 76 ASP HA H 4.443 . . 742 76 76 ASP HB2 H 2.811 . . 743 76 76 ASP HB3 H 2.940 . . 744 76 76 ASP C C 179.373 . . 745 76 76 ASP CA C 56.861 . . 746 76 76 ASP CB C 38.820 . . 747 76 76 ASP N N 121.376 . . 748 77 77 LYS H H 7.720 . . 749 77 77 LYS HA H 4.228 . . 750 77 77 LYS HB2 H 1.640 . . 751 77 77 LYS HB3 H 2.134 . . 752 77 77 LYS HG2 H 1.613 . . 753 77 77 LYS HG3 H 1.423 . . 754 77 77 LYS HD2 H 1.555 . . 755 77 77 LYS HD3 H 1.781 . . 756 77 77 LYS HE2 H 2.950 . . 757 77 77 LYS HE3 H 2.830 . . 758 77 77 LYS C C 179.296 . . 759 77 77 LYS CA C 57.500 . . 760 77 77 LYS CB C 31.200 . . 761 77 77 LYS CG C 24.362 . . 762 77 77 LYS CD C 28.262 . . 763 77 77 LYS CE C 42.295 . . 764 77 77 LYS N N 123.069 . . 765 78 78 VAL H H 8.092 . . 766 78 78 VAL HA H 3.283 . . 767 78 78 VAL HB H 1.759 . . 768 78 78 VAL HG1 H 0.079 . . 769 78 78 VAL HG2 H 0.703 . . 770 78 78 VAL C C 177.084 . . 771 78 78 VAL CA C 66.727 . . 772 78 78 VAL CB C 31.400 . . 773 78 78 VAL CG1 C 23.519 . . 774 78 78 VAL CG2 C 20.898 . . 775 78 78 VAL N N 120.633 . . 776 79 79 LYS H H 7.720 . . 777 79 79 LYS HA H 3.992 . . 778 79 79 LYS HB3 H 1.844 . . 779 79 79 LYS HG2 H 1.357 . . 780 79 79 LYS HG3 H 1.495 . . 781 79 79 LYS HD2 H 1.521 . . 782 79 79 LYS HD3 H 1.616 . . 783 79 79 LYS HE2 H 2.920 . . 784 79 79 LYS HE3 H 2.950 . . 785 79 79 LYS C C 179.024 . . 786 79 79 LYS CA C 59.774 . . 787 79 79 LYS CB C 32.400 . . 788 79 79 LYS CG C 24.736 . . 789 79 79 LYS CD C 29.511 . . 790 79 79 LYS CE C 42.335 . . 791 79 79 LYS N N 118.748 . . 792 80 80 GLY H H 7.973 . . 793 80 80 GLY HA2 H 3.885 . . 794 80 80 GLY HA3 H 3.982 . . 795 80 80 GLY C C 177.046 . . 796 80 80 GLY CA C 47.100 . . 797 80 80 GLY N N 104.476 . . 798 81 81 GLU H H 8.045 . . 799 81 81 GLU HA H 4.239 . . 800 81 81 GLU HB2 H 1.920 . . 801 81 81 GLU HB3 H 2.059 . . 802 81 81 GLU HG2 H 2.107 . . 803 81 81 GLU HG3 H 2.570 . . 804 81 81 GLU C C 178.442 . . 805 81 81 GLU CA C 57.800 . . 806 81 81 GLU CB C 28.246 . . 807 81 81 GLU CG C 33.442 . . 808 81 81 GLU N N 119.495 . . 809 82 82 TRP H H 8.877 . . 810 82 82 TRP HA H 4.164 . . 811 82 82 TRP HB3 H 3.288 . . 812 82 82 TRP C C 178.054 . . 813 82 82 TRP CA C 60.541 . . 814 82 82 TRP CB C 28.900 . . 815 82 82 TRP N N 122.496 . . 816 83 83 ASP H H 8.195 . . 817 83 83 ASP HA H 4.390 . . 818 83 83 ASP HB2 H 2.832 . . 819 83 83 ASP HB3 H 2.929 . . 820 83 83 ASP C C 177.356 . . 821 83 83 ASP CA C 56.151 . . 822 83 83 ASP CB C 38.838 . . 823 83 83 ASP N N 115.969 . . 824 84 84 LYS H H 7.362 . . 825 84 84 LYS HA H 4.110 . . 826 84 84 LYS HB3 H 1.909 . . 827 84 84 LYS HG2 H 1.393 . . 828 84 84 LYS HG3 H 1.590 . . 829 84 84 LYS HD2 H 1.594 . . 830 84 84 LYS HD3 H 1.675 . . 831 84 84 LYS HE3 H 2.961 . . 832 84 84 LYS C C 178.054 . . 833 84 84 LYS CA C 58.475 . . 834 84 84 LYS CB C 33.000 . . 835 84 84 LYS CG C 25.204 . . 836 84 84 LYS CD C 29.417 . . 837 84 84 LYS CE C 42.242 . . 838 84 84 LYS N N 118.604 . . 839 85 85 ILE H H 7.503 . . 840 85 85 ILE HA H 4.057 . . 841 85 85 ILE HB H 1.780 . . 842 85 85 ILE HG12 H 1.139 . . 843 85 85 ILE HG13 H 1.236 . . 844 85 85 ILE HG2 H 0.737 . . 845 85 85 ILE HD1 H 0.508 . . 846 85 85 ILE C C 177.356 . . 847 85 85 ILE CA C 62.400 . . 848 85 85 ILE CB C 38.195 . . 849 85 85 ILE CG1 C 27.826 . . 850 85 85 ILE CG2 C 17.715 . . 851 85 85 ILE CD1 C 13.128 . . 852 85 85 ILE N N 117.184 . . 853 86 86 LYS H H 7.928 . . 854 86 86 LYS HA H 3.992 . . 855 86 86 LYS HB2 H 1.510 . . 856 86 86 LYS HB3 H 1.558 . . 857 86 86 LYS HG2 H 1.177 . . 858 86 86 LYS HG3 H 1.616 . . 859 86 86 LYS HD2 H 1.535 . . 860 86 86 LYS HD3 H 1.501 . . 861 86 86 LYS HE2 H 2.951 . . 862 86 86 LYS HE3 H 2.831 . . 863 86 86 LYS C C 177.084 . . 864 86 86 LYS CA C 57.073 . . 865 86 86 LYS CB C 31.953 . . 866 86 86 LYS CG C 24.268 . . 867 86 86 LYS CD C 28.949 . . 868 86 86 LYS CE C 42.055 . . 869 86 86 LYS N N 122.569 . . 870 87 87 LYS H H 7.841 . . 871 87 87 LYS HA H 4.218 . . 872 87 87 LYS HB2 H 1.742 . . 873 87 87 LYS HB3 H 1.812 . . 874 87 87 LYS HG3 H 1.408 . . 875 87 87 LYS HD3 H 1.663 . . 876 87 87 LYS HE2 H 2.949 . . 877 87 87 LYS HE3 H 2.991 . . 878 87 87 LYS C C 176.503 . . 879 87 87 LYS CA C 57.029 . . 880 87 87 LYS CB C 32.457 . . 881 87 87 LYS CG C 24.924 . . 882 87 87 LYS CD C 29.042 . . 883 87 87 LYS CE C 42.055 . . 884 87 87 LYS N N 120.434 . . 885 88 88 ASP H H 8.135 . . 886 88 88 ASP HA H 4.722 . . 887 88 88 ASP HB2 H 2.789 . . 888 88 88 ASP HB3 H 2.961 . . 889 88 88 ASP C C 174.679 . . 890 88 88 ASP CA C 53.382 . . 891 88 88 ASP CB C 38.857 . . 892 88 88 ASP N N 119.211 . . 893 89 89 MET H H 7.824 . . 894 89 89 MET CA C 56.300 . . 895 89 89 MET CB C 33.557 . . 896 89 89 MET N N 123.433 . . stop_ save_