data_27693 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Sidechian 1H, 13C, and 15N Chemical Shift Assignments for Escherichia Coli Periplasmic Chaperone HdeA at pH 1.5 ; _BMRB_accession_number 27693 _BMRB_flat_file_name bmr27693.str _Entry_type original _Submission_date 2018-11-19 _Accession_date 2018-11-19 _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 Yu Xing-Chi . . 2 Jin Changwen . . 3 Hu Yunfei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "13C chemical shifts" 344 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-21 update BMRB 'update entry citation' 2018-12-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19165 'Backbone and side chain chemical shift assignments of inactive HdeA' stop_ _Original_release_date 2018-11-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis and mechanism of the unfolding-induced activation of HdeA, a bacterial acid response chaperone ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30573682 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yu Xing-Chi . . 2 Hu Yunfei . . 3 Ding Jienv . . 4 Li Hongwei . . 5 Jin Changwen . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3192 _Page_last 3206 _Year 2019 _Details . loop_ _Keyword 'acid resistant' 'active conformation' chaperone 'conditional disorder' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'activated HdeA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HdeA monomer' $HdeA_F28W stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HdeA_F28W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HdeA_F28W _Molecular_mass 9779.95 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; ADAQKAADNKKPVNSWTCED FLAVDESWQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQACTQDKQANFKDKVKG EWDKIKKDM ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ALA 4 GLN 5 LYS 6 ALA 7 ALA 8 ASP 9 ASN 10 LYS 11 LYS 12 PRO 13 VAL 14 ASN 15 SER 16 TRP 17 THR 18 CYS 19 GLU 20 ASP 21 PHE 22 LEU 23 ALA 24 VAL 25 ASP 26 GLU 27 SER 28 TRP 29 GLN 30 PRO 31 THR 32 ALA 33 VAL 34 GLY 35 PHE 36 ALA 37 GLU 38 ALA 39 LEU 40 ASN 41 ASN 42 LYS 43 ASP 44 LYS 45 PRO 46 GLU 47 ASP 48 ALA 49 VAL 50 LEU 51 ASP 52 VAL 53 GLN 54 GLY 55 ILE 56 ALA 57 THR 58 VAL 59 THR 60 PRO 61 ALA 62 ILE 63 VAL 64 GLN 65 ALA 66 CYS 67 THR 68 GLN 69 ASP 70 LYS 71 GLN 72 ALA 73 ASN 74 PHE 75 LYS 76 ASP 77 LYS 78 VAL 79 LYS 80 GLY 81 GLU 82 TRP 83 ASP 84 LYS 85 ILE 86 LYS 87 LYS 88 ASP 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 $HdeA_F28W 'E. coli' 562 Bacteria . Escherichia coli 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 $HdeA_F28W 'recombinant technology' . Escherichia coli . pET-28a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HdeA_F28W 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'citric acid' 45 mM 'natural abundance' DSS 0.01 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version v5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 0.15 . M pH 1.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assignments_HdeA _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HdeA monomer' _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 4.141 0.02 1 2 1 1 ALA HB H 1.565 0.02 1 3 1 1 ALA C C 173.629 0.3 1 4 1 1 ALA CA C 51.865 0.3 1 5 1 1 ALA CB C 19.349 0.3 1 6 2 2 ASP H H 8.854 0.02 1 7 2 2 ASP HA H 4.767 0.02 1 8 2 2 ASP HB2 H 2.880 0.02 2 9 2 2 ASP HB3 H 3.000 0.02 2 10 2 2 ASP C C 174.693 0.3 1 11 2 2 ASP CA C 52.910 0.3 1 12 2 2 ASP CB C 38.111 0.3 1 13 2 2 ASP N N 119.094 0.3 1 14 3 3 ALA H H 8.534 0.02 1 15 3 3 ALA HA H 4.334 0.02 1 16 3 3 ALA HB H 1.423 0.02 1 17 3 3 ALA C C 177.732 0.3 1 18 3 3 ALA CA C 52.853 0.3 1 19 3 3 ALA CB C 19.177 0.3 1 20 3 3 ALA N N 125.531 0.3 1 21 4 4 GLN H H 8.345 0.02 1 22 4 4 GLN HA H 4.315 0.02 1 23 4 4 GLN HB2 H 2.028 0.02 2 24 4 4 GLN HB3 H 2.118 0.02 2 25 4 4 GLN HG2 H 2.415 0.02 2 26 4 4 GLN HG3 H 2.415 0.02 2 27 4 4 GLN C C 176.133 0.3 1 28 4 4 GLN CA C 56.073 0.3 1 29 4 4 GLN CB C 29.457 0.3 1 30 4 4 GLN CG C 33.943 0.3 1 31 4 4 GLN N N 119.604 0.3 1 32 5 5 LYS H H 8.290 0.02 1 33 5 5 LYS HA H 4.302 0.02 1 34 5 5 LYS HB2 H 1.774 0.02 2 35 5 5 LYS HB3 H 1.864 0.02 2 36 5 5 LYS HG2 H 1.467 0.02 2 37 5 5 LYS HG3 H 1.467 0.02 2 38 5 5 LYS HD2 H 1.720 0.02 2 39 5 5 LYS HD3 H 1.720 0.02 2 40 5 5 LYS HE2 H 3.039 0.02 2 41 5 5 LYS HE3 H 3.039 0.02 2 42 5 5 LYS C C 176.443 0.3 1 43 5 5 LYS CA C 56.423 0.3 1 44 5 5 LYS CB C 33.090 0.3 1 45 5 5 LYS CG C 24.785 0.3 1 46 5 5 LYS CD C 29.123 0.3 1 47 5 5 LYS CE C 42.220 0.3 1 48 5 5 LYS N N 122.817 0.3 1 49 6 6 ALA H H 8.329 0.02 1 50 6 6 ALA HA H 4.307 0.02 1 51 6 6 ALA HB H 1.420 0.02 1 52 6 6 ALA C C 177.636 0.3 1 53 6 6 ALA CA C 52.644 0.3 1 54 6 6 ALA CB C 19.277 0.3 1 55 6 6 ALA N N 125.517 0.3 1 56 7 7 ALA H H 8.309 0.02 1 57 7 7 ALA HA H 4.302 0.02 1 58 7 7 ALA HB H 1.420 0.02 1 59 7 7 ALA C C 177.734 0.3 1 60 7 7 ALA CA C 52.650 0.3 1 61 7 7 ALA CB C 19.225 0.3 1 62 7 7 ALA N N 123.266 0.3 1 63 8 8 ASP H H 8.397 0.02 1 64 8 8 ASP HA H 4.730 0.02 1 65 8 8 ASP HB2 H 2.893 0.02 2 66 8 8 ASP HB3 H 2.987 0.02 2 67 8 8 ASP C C 174.920 0.3 1 68 8 8 ASP CA C 52.828 0.3 1 69 8 8 ASP CB C 38.039 0.3 1 70 8 8 ASP N N 117.859 0.3 1 71 9 9 ASN H H 8.331 0.02 1 72 9 9 ASN HA H 4.727 0.02 1 73 9 9 ASN HB2 H 2.814 0.02 2 74 9 9 ASN HB3 H 2.850 0.02 2 75 9 9 ASN C C 175.047 0.3 1 76 9 9 ASN CA C 53.296 0.3 1 77 9 9 ASN CB C 38.819 0.3 1 78 9 9 ASN N N 119.586 0.3 1 79 10 10 LYS H H 8.167 0.02 1 80 10 10 LYS HA H 4.355 0.02 1 81 10 10 LYS HB2 H 1.769 0.02 2 82 10 10 LYS HB3 H 1.858 0.02 2 83 10 10 LYS HG2 H 1.420 0.02 2 84 10 10 LYS HG3 H 1.480 0.02 2 85 10 10 LYS HD2 H 1.714 0.02 2 86 10 10 LYS HD3 H 1.714 0.02 2 87 10 10 LYS HE2 H 2.948 0.02 2 88 10 10 LYS HE3 H 3.039 0.02 2 89 10 10 LYS C C 176.332 0.3 1 90 10 10 LYS CA C 56.192 0.3 1 91 10 10 LYS CB C 32.998 0.3 1 92 10 10 LYS CG C 24.799 0.3 1 93 10 10 LYS CD C 29.010 0.3 1 94 10 10 LYS CE C 42.147 0.3 1 95 10 10 LYS N N 121.488 0.3 1 96 11 11 LYS H H 8.308 0.02 1 97 11 11 LYS HA H 4.607 0.02 1 98 11 11 LYS HB2 H 1.749 0.02 2 99 11 11 LYS HB3 H 1.831 0.02 2 100 11 11 LYS HG2 H 1.355 0.02 2 101 11 11 LYS HG3 H 1.462 0.02 2 102 11 11 LYS HD2 H 1.696 0.02 2 103 11 11 LYS HD3 H 1.696 0.02 2 104 11 11 LYS HE2 H 3.011 0.02 2 105 11 11 LYS HE3 H 3.011 0.02 2 106 11 11 LYS C C 174.567 0.3 1 107 11 11 LYS CA C 54.299 0.3 1 108 11 11 LYS CB C 32.539 0.3 1 109 11 11 LYS CG C 24.653 0.3 1 110 11 11 LYS CD C 29.155 0.3 1 111 11 11 LYS CE C 42.264 0.3 1 112 11 11 LYS N N 124.122 0.3 1 113 12 12 PRO HA H 4.475 0.02 1 114 12 12 PRO HB2 H 1.911 0.02 2 115 12 12 PRO HB3 H 2.303 0.02 2 116 12 12 PRO HG2 H 2.034 0.02 2 117 12 12 PRO HG3 H 2.034 0.02 2 118 12 12 PRO HD2 H 3.784 0.02 2 119 12 12 PRO HD3 H 3.855 0.02 2 120 12 12 PRO C C 176.924 0.3 1 121 12 12 PRO CA C 63.048 0.3 1 122 12 12 PRO CB C 32.149 0.3 1 123 12 12 PRO CG C 27.503 0.3 1 124 12 12 PRO CD C 50.717 0.3 1 125 13 13 VAL H H 8.305 0.02 1 126 13 13 VAL HA H 4.038 0.02 1 127 13 13 VAL HB H 2.043 0.02 1 128 13 13 VAL HG1 H 0.936 0.02 2 129 13 13 VAL HG2 H 0.936 0.02 2 130 13 13 VAL C C 175.972 0.3 1 131 13 13 VAL CA C 62.413 0.3 1 132 13 13 VAL CB C 32.818 0.3 1 133 13 13 VAL CG1 C 20.683 0.3 1 134 13 13 VAL CG2 C 21.154 0.3 1 135 13 13 VAL N N 120.648 0.3 1 136 14 14 ASN H H 8.444 0.02 1 137 14 14 ASN HA H 4.722 0.02 1 138 14 14 ASN HB2 H 2.694 0.02 2 139 14 14 ASN HB3 H 2.694 0.02 2 140 14 14 ASN C C 175.044 0.3 1 141 14 14 ASN CA C 53.180 0.3 1 142 14 14 ASN CB C 39.039 0.3 1 143 14 14 ASN N N 121.933 0.3 1 144 15 15 SER H H 8.236 0.02 1 145 15 15 SER HA H 4.461 0.02 1 146 15 15 SER HB2 H 3.828 0.02 2 147 15 15 SER HB3 H 3.883 0.02 2 148 15 15 SER C C 174.108 0.3 1 149 15 15 SER CA C 58.591 0.3 1 150 15 15 SER CB C 63.921 0.3 1 151 15 15 SER N N 116.216 0.3 1 152 16 16 TRP H H 8.176 0.02 1 153 16 16 TRP HA H 4.764 0.02 1 154 16 16 TRP HB2 H 3.258 0.02 2 155 16 16 TRP HB3 H 3.258 0.02 2 156 16 16 TRP C C 176.326 0.3 1 157 16 16 TRP CA C 57.521 0.3 1 158 16 16 TRP CB C 30.099 0.3 1 159 16 16 TRP N N 122.900 0.3 1 160 17 17 THR H H 7.921 0.02 1 161 17 17 THR HA H 4.322 0.02 1 162 17 17 THR HB H 4.322 0.02 1 163 17 17 THR HG2 H 1.434 0.02 1 164 17 17 THR C C 174.919 0.3 1 165 17 17 THR CA C 61.683 0.3 1 166 17 17 THR CB C 70.841 0.3 1 167 17 17 THR CG2 C 21.504 0.3 1 168 17 17 THR N N 114.662 0.3 1 169 18 18 CYS H H 8.596 0.02 1 170 18 18 CYS HA H 4.341 0.02 1 171 18 18 CYS HB2 H 2.772 0.02 2 172 18 18 CYS HB3 H 2.772 0.02 2 173 18 18 CYS C C 176.952 0.3 1 174 18 18 CYS CA C 56.986 0.3 1 175 18 18 CYS N N 119.599 0.3 1 176 19 19 GLU H H 8.072 0.02 1 177 19 19 GLU HA H 4.249 0.02 1 178 19 19 GLU HB2 H 1.734 0.02 2 179 19 19 GLU HB3 H 1.804 0.02 2 180 19 19 GLU HG2 H 2.042 0.02 2 181 19 19 GLU HG3 H 2.042 0.02 2 182 19 19 GLU C C 176.174 0.3 1 183 19 19 GLU CA C 55.949 0.3 1 184 19 19 GLU N N 121.791 0.3 1 185 20 20 ASP H H 8.288 0.02 1 186 20 20 ASP HB2 H 2.709 0.02 2 187 20 20 ASP HB3 H 2.709 0.02 2 188 20 20 ASP C C 175.571 0.3 1 189 20 20 ASP CA C 53.148 0.3 1 190 20 20 ASP CB C 38.199 0.3 1 191 20 20 ASP N N 119.604 0.3 1 192 21 21 PHE H H 7.885 0.02 1 193 21 21 PHE HA H 4.334 0.02 1 194 21 21 PHE HB2 H 3.006 0.02 2 195 21 21 PHE HB3 H 3.151 0.02 2 196 21 21 PHE C C 176.111 0.3 1 197 21 21 PHE CA C 59.206 0.3 1 198 21 21 PHE N N 119.090 0.3 1 199 22 22 LEU H H 8.031 0.02 1 200 22 22 LEU HA H 4.268 0.02 1 201 22 22 LEU HB2 H 2.043 0.02 2 202 22 22 LEU C C 177.413 0.3 1 203 22 22 LEU CA C 55.925 0.3 1 204 22 22 LEU N N 120.845 0.3 1 205 23 23 ALA H H 8.196 0.02 1 206 23 23 ALA HA H 4.263 0.02 1 207 23 23 ALA HB H 1.407 0.02 1 208 23 23 ALA C C 176.675 0.3 1 209 23 23 ALA CA C 53.108 0.3 1 210 23 23 ALA CB C 19.066 0.3 1 211 23 23 ALA N N 122.280 0.3 1 212 24 24 VAL H H 7.753 0.02 1 213 24 24 VAL HA H 4.237 0.02 1 214 24 24 VAL HB H 2.136 0.02 1 215 24 24 VAL HG1 H 0.955 0.02 2 216 24 24 VAL HG2 H 0.955 0.02 2 217 24 24 VAL C C 176.328 0.3 1 218 24 24 VAL CA C 62.939 0.3 1 219 24 24 VAL CB C 32.683 0.3 1 220 24 24 VAL CG1 C 20.568 0.3 1 221 24 24 VAL CG2 C 21.161 0.3 1 222 24 24 VAL N N 116.212 0.3 1 223 25 25 ASP H H 8.305 0.02 1 224 25 25 ASP HA H 4.604 0.02 1 225 25 25 ASP HB2 H 2.746 0.02 2 226 25 25 ASP HB3 H 2.877 0.02 2 227 25 25 ASP C C 176.911 0.3 1 228 25 25 ASP CA C 53.502 0.3 1 229 25 25 ASP CB C 37.905 0.3 1 230 25 25 ASP N N 120.649 0.3 1 231 26 26 GLU H H 8.158 0.02 1 232 26 26 GLU HA H 4.327 0.02 1 233 26 26 GLU HB2 H 1.938 0.02 2 234 26 26 GLU HB3 H 2.036 0.02 2 235 26 26 GLU HG2 H 2.428 0.02 2 236 26 26 GLU HG3 H 2.428 0.02 2 237 26 26 GLU C C 176.089 0.3 1 238 26 26 GLU CA C 53.267 0.3 1 239 26 26 GLU CB C 28.655 0.3 1 240 26 26 GLU CG C 32.754 0.3 1 241 26 26 GLU N N 119.486 0.3 1 242 27 27 SER H H 8.084 0.02 1 243 27 27 SER HA H 4.454 0.02 1 244 27 27 SER HB2 H 3.880 0.02 2 245 27 27 SER HB3 H 3.880 0.02 2 246 27 27 SER C C 173.958 0.3 1 247 27 27 SER CA C 58.691 0.3 1 248 27 27 SER CB C 63.776 0.3 1 249 27 27 SER N N 115.174 0.3 1 250 28 28 TRP H H 7.955 0.02 1 251 28 28 TRP HA H 4.666 0.02 1 252 28 28 TRP HB2 H 3.247 0.02 2 253 28 28 TRP HB3 H 3.247 0.02 2 254 28 28 TRP C C 175.508 0.3 1 255 28 28 TRP CA C 57.446 0.3 1 256 28 28 TRP CB C 29.671 0.3 1 257 28 28 TRP N N 122.477 0.3 1 258 29 29 GLN H H 7.871 0.02 1 259 29 29 GLN HA H 4.503 0.02 1 260 29 29 GLN HB2 H 1.770 0.02 2 261 29 29 GLN HB3 H 1.966 0.02 2 262 29 29 GLN HG3 H 2.200 0.02 2 263 29 29 GLN C C 173.418 0.3 1 264 29 29 GLN CA C 53.368 0.3 1 265 29 29 GLN CB C 29.479 0.3 1 266 29 29 GLN CG C 33.338 0.3 1 267 29 29 GLN N N 122.910 0.3 1 268 30 30 PRO HA H 4.237 0.02 1 269 30 30 PRO HB2 H 1.911 0.02 2 270 30 30 PRO HB3 H 2.203 0.02 2 271 30 30 PRO HG2 H 1.987 0.02 2 272 30 30 PRO HG3 H 1.987 0.02 2 273 30 30 PRO C C 177.052 0.3 1 274 30 30 PRO CA C 63.452 0.3 1 275 30 30 PRO CB C 31.986 0.3 1 276 30 30 PRO CG C 27.330 0.3 1 277 31 31 THR H H 7.957 0.02 1 278 31 31 THR HA H 4.281 0.02 1 279 31 31 THR HB H 4.281 0.02 1 280 31 31 THR HG2 H 1.214 0.02 1 281 31 31 THR C C 174.341 0.3 1 282 31 31 THR CA C 61.729 0.3 1 283 31 31 THR CB C 69.916 0.3 1 284 31 31 THR CG2 C 21.768 0.3 1 285 31 31 THR N N 112.700 0.3 1 286 32 32 ALA H H 8.245 0.02 1 287 32 32 ALA HA H 4.368 0.02 1 288 32 32 ALA HB H 1.413 0.02 1 289 32 32 ALA C C 177.967 0.3 1 290 32 32 ALA CA C 52.896 0.3 1 291 32 32 ALA CB C 19.361 0.3 1 292 32 32 ALA N N 125.843 0.3 1 293 33 33 VAL H H 8.043 0.02 1 294 33 33 VAL HA H 4.083 0.02 1 295 33 33 VAL HB H 2.071 0.02 1 296 33 33 VAL HG1 H 0.943 0.02 2 297 33 33 VAL HG2 H 0.943 0.02 2 298 33 33 VAL C C 176.800 0.3 1 299 33 33 VAL CA C 63.014 0.3 1 300 33 33 VAL CB C 32.583 0.3 1 301 33 33 VAL CG1 C 21.007 0.3 1 302 33 33 VAL CG2 C 21.007 0.3 1 303 33 33 VAL N N 118.605 0.3 1 304 34 34 GLY H H 8.313 0.02 1 305 34 34 GLY HA2 H 3.895 0.02 2 306 34 34 GLY HA3 H 3.946 0.02 2 307 34 34 GLY C C 174.364 0.3 1 308 34 34 GLY CA C 45.502 0.3 1 309 34 34 GLY N N 111.463 0.3 1 310 35 35 PHE H H 8.075 0.02 1 311 35 35 PHE HA H 4.561 0.02 1 312 35 35 PHE HB2 H 3.066 0.02 2 313 35 35 PHE HB3 H 3.146 0.02 2 314 35 35 PHE C C 175.981 0.3 1 315 35 35 PHE CA C 58.606 0.3 1 316 35 35 PHE CB C 39.675 0.3 1 317 35 35 PHE N N 120.508 0.3 1 318 36 36 ALA H H 8.230 0.02 1 319 36 36 ALA HA H 4.241 0.02 1 320 36 36 ALA HB H 1.381 0.02 1 321 36 36 ALA C C 177.964 0.3 1 322 36 36 ALA CA C 53.108 0.3 1 323 36 36 ALA CB C 19.082 0.3 1 324 36 36 ALA N N 124.220 0.3 1 325 37 37 GLU H H 8.102 0.02 1 326 37 37 GLU HA H 4.276 0.02 1 327 37 37 GLU HB2 H 2.008 0.02 2 328 37 37 GLU HB3 H 2.103 0.02 2 329 37 37 GLU HG2 H 2.501 0.02 2 330 37 37 GLU HG3 H 2.501 0.02 2 331 37 37 GLU C C 176.209 0.3 1 332 37 37 GLU CA C 56.404 0.3 1 333 37 37 GLU CB C 28.614 0.3 1 334 37 37 GLU CG C 32.922 0.3 1 335 37 37 GLU N N 118.536 0.3 1 336 38 38 ALA H H 8.135 0.02 1 337 38 38 ALA HA H 4.293 0.02 1 338 38 38 ALA HB H 1.406 0.02 1 339 38 38 ALA C C 177.974 0.3 1 340 38 38 ALA CA C 52.955 0.3 1 341 38 38 ALA CB C 19.278 0.3 1 342 38 38 ALA N N 123.964 0.3 1 343 39 39 LEU H H 8.063 0.02 1 344 39 39 LEU HA H 4.282 0.02 1 345 39 39 LEU HB2 H 1.577 0.02 2 346 39 39 LEU HB3 H 1.659 0.02 2 347 39 39 LEU HG H 1.646 0.02 1 348 39 39 LEU HD1 H 0.877 0.02 2 349 39 39 LEU C C 177.495 0.3 1 350 39 39 LEU CA C 55.687 0.3 1 351 39 39 LEU CB C 42.336 0.3 1 352 39 39 LEU CG C 27.037 0.3 1 353 39 39 LEU CD1 C 24.902 0.3 1 354 39 39 LEU CD2 C 23.589 0.3 1 355 39 39 LEU N N 120.251 0.3 1 356 40 40 ASN H H 8.224 0.02 1 357 40 40 ASN HA H 4.687 0.02 1 358 40 40 ASN HB2 H 2.821 0.02 2 359 40 40 ASN HB3 H 2.885 0.02 2 360 40 40 ASN C C 175.271 0.3 1 361 40 40 ASN CA C 53.428 0.3 1 362 40 40 ASN CB C 38.786 0.3 1 363 40 40 ASN N N 118.145 0.3 1 364 41 41 ASN H H 8.259 0.02 1 365 41 41 ASN HA H 4.674 0.02 1 366 41 41 ASN HB2 H 2.854 0.02 2 367 41 41 ASN HB3 H 2.854 0.02 2 368 41 41 ASN C C 175.622 0.3 1 369 41 41 ASN CA C 53.780 0.3 1 370 41 41 ASN CB C 38.775 0.3 1 371 41 41 ASN N N 118.836 0.3 1 372 42 42 LYS H H 8.245 0.02 1 373 42 42 LYS HA H 4.279 0.02 1 374 42 42 LYS HB2 H 1.818 0.02 2 375 42 42 LYS HB3 H 1.898 0.02 2 376 42 42 LYS HG2 H 1.320 0.02 2 377 42 42 LYS HG3 H 1.466 0.02 2 378 42 42 LYS HD2 H 1.697 0.02 2 379 42 42 LYS HD3 H 1.697 0.02 2 380 42 42 LYS HE2 H 3.029 0.02 2 381 42 42 LYS HE3 H 3.029 0.02 2 382 42 42 LYS C C 176.497 0.3 1 383 42 42 LYS CA C 56.972 0.3 1 384 42 42 LYS CB C 32.480 0.3 1 385 42 42 LYS CG C 24.798 0.3 1 386 42 42 LYS CD C 29.026 0.3 1 387 42 42 LYS CE C 42.364 0.3 1 388 42 42 LYS N N 120.475 0.3 1 389 43 43 ASP H H 8.307 0.02 1 390 43 43 ASP HA H 4.713 0.02 1 391 43 43 ASP HB2 H 2.881 0.02 2 392 43 43 ASP HB3 H 2.987 0.02 2 393 43 43 ASP C C 174.540 0.3 1 394 43 43 ASP CA C 53.055 0.3 1 395 43 43 ASP CB C 38.018 0.3 1 396 43 43 ASP N N 118.077 0.3 1 397 44 44 LYS H H 8.009 0.02 1 398 44 44 LYS HA H 4.601 0.02 1 399 44 44 LYS HB2 H 1.747 0.02 2 400 44 44 LYS HB3 H 1.829 0.02 2 401 44 44 LYS HG2 H 1.465 0.02 2 402 44 44 LYS HG3 H 1.465 0.02 2 403 44 44 LYS HD2 H 1.700 0.02 2 404 44 44 LYS HD3 H 1.700 0.02 2 405 44 44 LYS HE2 H 3.018 0.02 2 406 44 44 LYS HE3 H 3.018 0.02 2 407 44 44 LYS C C 174.448 0.3 1 408 44 44 LYS CA C 54.480 0.3 1 409 44 44 LYS CB C 32.567 0.3 1 410 44 44 LYS CG C 24.660 0.3 1 411 44 44 LYS CD C 29.208 0.3 1 412 44 44 LYS CE C 42.253 0.3 1 413 44 44 LYS N N 121.745 0.3 1 414 45 45 PRO HA H 4.425 0.02 1 415 45 45 PRO HB2 H 1.923 0.02 2 416 45 45 PRO HB3 H 2.295 0.02 2 417 45 45 PRO HG2 H 2.021 0.02 2 418 45 45 PRO HG3 H 2.021 0.02 2 419 45 45 PRO HD2 H 3.646 0.02 2 420 45 45 PRO HD3 H 3.856 0.02 2 421 45 45 PRO C C 177.260 0.3 1 422 45 45 PRO CA C 63.562 0.3 1 423 45 45 PRO CB C 32.020 0.3 1 424 45 45 PRO CG C 27.551 0.3 1 425 45 45 PRO CD C 50.717 0.3 1 426 46 46 GLU H H 8.443 0.02 1 427 46 46 GLU HA H 4.324 0.02 1 428 46 46 GLU HB2 H 2.026 0.02 2 429 46 46 GLU HB3 H 2.116 0.02 2 430 46 46 GLU HG2 H 2.510 0.02 2 431 46 46 GLU HG3 H 2.510 0.02 2 432 46 46 GLU C C 176.090 0.3 1 433 46 46 GLU CA C 56.391 0.3 1 434 46 46 GLU CB C 28.523 0.3 1 435 46 46 GLU CG C 32.692 0.3 1 436 46 46 GLU N N 119.781 0.3 1 437 47 47 ASP H H 8.383 0.02 1 438 47 47 ASP HA H 4.700 0.02 1 439 47 47 ASP HB2 H 2.887 0.02 2 440 47 47 ASP HB3 H 2.960 0.02 2 441 47 47 ASP C C 174.747 0.3 1 442 47 47 ASP CA C 53.100 0.3 1 443 47 47 ASP CB C 38.073 0.3 1 444 47 47 ASP N N 118.917 0.3 1 445 48 48 ALA H H 8.176 0.02 1 446 48 48 ALA HA H 4.344 0.02 1 447 48 48 ALA HB H 1.395 0.02 1 448 48 48 ALA C C 176.686 0.3 1 449 48 48 ALA CA C 52.887 0.3 1 450 48 48 ALA CB C 19.383 0.3 1 451 48 48 ALA N N 124.145 0.3 1 452 49 49 VAL H H 7.947 0.02 1 453 49 49 VAL HA H 4.103 0.02 1 454 49 49 VAL HB H 2.095 0.02 1 455 49 49 VAL HG1 H 0.937 0.02 2 456 49 49 VAL HG2 H 0.937 0.02 2 457 49 49 VAL C C 176.034 0.3 1 458 49 49 VAL CA C 62.592 0.3 1 459 49 49 VAL CB C 32.629 0.3 1 460 49 49 VAL CG1 C 20.811 0.3 1 461 49 49 VAL CG2 C 21.249 0.3 1 462 49 49 VAL N N 118.372 0.3 1 463 50 50 LEU H H 8.144 0.02 1 464 50 50 LEU HA H 4.374 0.02 1 465 50 50 LEU HB2 H 1.552 0.02 2 466 50 50 LEU HB3 H 1.621 0.02 2 467 50 50 LEU HG H 1.605 0.02 1 468 50 50 LEU HD1 H 0.864 0.02 2 469 50 50 LEU HD2 H 0.864 0.02 2 470 50 50 LEU C C 176.851 0.3 1 471 50 50 LEU CA C 55.183 0.3 1 472 50 50 LEU CB C 42.677 0.3 1 473 50 50 LEU CG C 27.096 0.3 1 474 50 50 LEU CD1 C 24.684 0.3 1 475 50 50 LEU CD2 C 23.627 0.3 1 476 50 50 LEU N N 124.321 0.3 1 477 51 51 ASP H H 8.389 0.02 1 478 51 51 ASP HA H 4.794 0.02 1 479 51 51 ASP HB2 H 2.867 0.02 2 480 51 51 ASP HB3 H 2.963 0.02 2 481 51 51 ASP C C 176.906 0.3 1 482 51 51 ASP CA C 52.813 0.3 1 483 51 51 ASP CB C 37.964 0.3 1 484 51 51 ASP N N 119.803 0.3 1 485 52 52 VAL H H 8.063 0.02 1 486 52 52 VAL HA H 4.138 0.02 1 487 52 52 VAL HB H 2.123 0.02 1 488 52 52 VAL HG1 H 0.928 0.02 2 489 52 52 VAL HG2 H 0.928 0.02 2 490 52 52 VAL C C 176.091 0.3 1 491 52 52 VAL CA C 62.605 0.3 1 492 52 52 VAL CB C 32.652 0.3 1 493 52 52 VAL CG1 C 20.560 0.3 1 494 52 52 VAL CG2 C 21.343 0.3 1 495 52 52 VAL N N 120.251 0.3 1 496 53 53 GLN H H 8.412 0.02 1 497 53 53 GLN HA H 4.315 0.02 1 498 53 53 GLN HB2 H 2.031 0.02 2 499 53 53 GLN HB3 H 2.136 0.02 2 500 53 53 GLN HG2 H 2.390 0.02 2 501 53 53 GLN HG3 H 2.390 0.02 2 502 53 53 GLN C C 176.372 0.3 1 503 53 53 GLN CA C 56.403 0.3 1 504 53 53 GLN CB C 29.237 0.3 1 505 53 53 GLN CG C 33.971 0.3 1 506 53 53 GLN N N 122.897 0.3 1 507 54 54 GLY H H 8.310 0.02 1 508 54 54 GLY HA2 H 3.942 0.02 2 509 54 54 GLY HA3 H 3.984 0.02 2 510 54 54 GLY C C 174.095 0.3 1 511 54 54 GLY CA C 45.508 0.3 1 512 54 54 GLY N N 109.437 0.3 1 513 55 55 ILE H H 7.898 0.02 1 514 55 55 ILE HA H 4.202 0.02 1 515 55 55 ILE HB H 1.874 0.02 1 516 55 55 ILE HG12 H 1.423 0.02 1 517 55 55 ILE HG13 H 1.423 0.02 1 518 55 55 ILE HG2 H 1.166 0.02 1 519 55 55 ILE HD1 H 0.864 0.02 1 520 55 55 ILE C C 175.973 0.3 1 521 55 55 ILE CA C 61.128 0.3 1 522 55 55 ILE CB C 38.970 0.3 1 523 55 55 ILE CG1 C 27.409 0.3 1 524 55 55 ILE CG2 C 17.666 0.3 1 525 55 55 ILE CD1 C 12.945 0.3 1 526 55 55 ILE N N 119.842 0.3 1 527 56 56 ALA H H 8.373 0.02 1 528 56 56 ALA HA H 4.421 0.02 1 529 56 56 ALA HB H 1.396 0.02 1 530 56 56 ALA C C 177.610 0.3 1 531 56 56 ALA CA C 52.754 0.3 1 532 56 56 ALA CB C 19.431 0.3 1 533 56 56 ALA N N 127.467 0.3 1 534 57 57 THR H H 8.040 0.02 1 535 57 57 THR HA H 4.374 0.02 1 536 57 57 THR HB H 4.195 0.02 1 537 57 57 THR HG2 H 1.213 0.02 1 538 57 57 THR C C 174.214 0.3 1 539 57 57 THR CA C 61.973 0.3 1 540 57 57 THR CB C 69.863 0.3 1 541 57 57 THR CG2 C 21.739 0.3 1 542 57 57 THR N N 113.529 0.3 1 543 58 58 VAL H H 8.132 0.02 1 544 58 58 VAL HA H 4.110 0.02 1 545 58 58 VAL HB H 2.024 0.02 1 546 58 58 VAL HG1 H 0.836 0.02 2 547 58 58 VAL HG2 H 0.836 0.02 2 548 58 58 VAL C C 175.387 0.3 1 549 58 58 VAL CA C 62.358 0.3 1 550 58 58 VAL CB C 32.585 0.3 1 551 58 58 VAL CG1 C 20.933 0.3 1 552 58 58 VAL CG2 C 21.552 0.3 1 553 58 58 VAL N N 122.362 0.3 1 554 59 59 THR H H 7.589 0.02 1 555 59 59 THR HA H 4.441 0.02 1 556 59 59 THR HB H 4.441 0.02 1 557 59 59 THR CA C 59.811 0.3 1 558 59 59 THR CB C 65.956 0.3 1 559 59 59 THR N N 118.433 0.3 1 560 60 60 PRO C C 176.559 0.3 1 561 61 61 ALA H H 8.088 0.02 1 562 61 61 ALA HA H 4.199 0.02 1 563 61 61 ALA HB H 1.404 0.02 1 564 61 61 ALA C C 179.608 0.3 1 565 61 61 ALA CA C 54.125 0.3 1 566 61 61 ALA CB C 18.702 0.3 1 567 61 61 ALA N N 118.142 0.3 1 568 62 62 ILE H H 7.750 0.02 1 569 62 62 ILE HA H 3.893 0.02 1 570 62 62 ILE HB H 1.819 0.02 1 571 62 62 ILE HG12 H 1.026 0.02 1 572 62 62 ILE HG13 H 1.464 0.02 1 573 62 62 ILE HG2 H 0.770 0.02 1 574 62 62 ILE HD1 H 0.802 0.02 1 575 62 62 ILE C C 176.906 0.3 1 576 62 62 ILE CA C 63.003 0.3 1 577 62 62 ILE CB C 38.238 0.3 1 578 62 62 ILE CG1 C 28.419 0.3 1 579 62 62 ILE CG2 C 17.564 0.3 1 580 62 62 ILE CD1 C 12.949 0.3 1 581 62 62 ILE N N 119.835 0.3 1 582 63 63 VAL H H 7.814 0.02 1 583 63 63 VAL HA H 4.227 0.02 1 584 63 63 VAL HB H 2.036 0.02 1 585 63 63 VAL HG1 H 0.846 0.02 2 586 63 63 VAL HG2 H 0.846 0.02 2 587 63 63 VAL C C 176.394 0.3 1 588 63 63 VAL CA C 65.148 0.3 1 589 63 63 VAL CB C 32.030 0.3 1 590 63 63 VAL CG1 C 21.162 0.3 1 591 63 63 VAL CG2 C 21.662 0.3 1 592 63 63 VAL N N 121.653 0.3 1 593 64 64 GLN H H 8.457 0.02 1 594 64 64 GLN HA H 4.128 0.02 1 595 64 64 GLN HB2 H 2.067 0.02 2 596 64 64 GLN HB3 H 2.067 0.02 2 597 64 64 GLN HG2 H 2.361 0.02 2 598 64 64 GLN HG3 H 2.361 0.02 2 599 64 64 GLN C C 177.199 0.3 1 600 64 64 GLN CA C 57.822 0.3 1 601 64 64 GLN CB C 28.850 0.3 1 602 64 64 GLN CG C 33.800 0.3 1 603 64 64 GLN N N 119.949 0.3 1 604 65 65 ALA H H 8.026 0.02 1 605 65 65 ALA HA H 4.279 0.02 1 606 65 65 ALA HB H 1.477 0.02 1 607 65 65 ALA C C 179.151 0.3 1 608 65 65 ALA CA C 54.083 0.3 1 609 65 65 ALA CB C 18.946 0.3 1 610 65 65 ALA N N 122.328 0.3 1 611 66 66 CYS H H 8.245 0.02 1 612 66 66 CYS C C 175.635 0.3 1 613 66 66 CYS CA C 56.018 0.3 1 614 66 66 CYS CB C 39.722 0.3 1 615 66 66 CYS N N 115.381 0.3 1 616 67 67 THR H H 8.072 0.02 1 617 67 67 THR HA H 4.657 0.02 1 618 67 67 THR HB H 4.294 0.02 1 619 67 67 THR HG2 H 1.246 0.02 1 620 67 67 THR C C 174.919 0.3 1 621 67 67 THR CA C 63.385 0.3 1 622 67 67 THR CB C 69.852 0.3 1 623 67 67 THR CG2 C 21.483 0.3 1 624 67 67 THR N N 114.259 0.3 1 625 68 68 GLN H H 8.140 0.02 1 626 68 68 GLN HA H 4.244 0.02 1 627 68 68 GLN HB2 H 2.014 0.02 2 628 68 68 GLN HB3 H 2.139 0.02 2 629 68 68 GLN HG2 H 2.372 0.02 2 630 68 68 GLN HG3 H 2.372 0.02 2 631 68 68 GLN C C 175.752 0.3 1 632 68 68 GLN CA C 56.645 0.3 1 633 68 68 GLN CB C 29.065 0.3 1 634 68 68 GLN CG C 32.864 0.3 1 635 68 68 GLN N N 120.849 0.3 1 636 69 69 ASP H H 8.286 0.02 1 637 69 69 ASP HA H 4.691 0.02 1 638 69 69 ASP HB2 H 2.882 0.02 2 639 69 69 ASP HB3 H 2.978 0.02 2 640 69 69 ASP C C 175.248 0.3 1 641 69 69 ASP CA C 53.300 0.3 1 642 69 69 ASP CB C 37.944 0.3 1 643 69 69 ASP N N 119.103 0.3 1 644 70 70 LYS H H 8.250 0.02 1 645 70 70 LYS HA H 4.273 0.02 1 646 70 70 LYS HB2 H 1.804 0.02 2 647 70 70 LYS HB3 H 1.898 0.02 2 648 70 70 LYS HG2 H 1.487 0.02 2 649 70 70 LYS HG3 H 1.487 0.02 2 650 70 70 LYS HD2 H 1.712 0.02 2 651 70 70 LYS HD3 H 1.712 0.02 2 652 70 70 LYS HE2 H 2.837 0.02 2 653 70 70 LYS HE3 H 2.837 0.02 2 654 70 70 LYS C C 176.815 0.3 1 655 70 70 LYS CA C 57.035 0.3 1 656 70 70 LYS CB C 32.780 0.3 1 657 70 70 LYS CG C 24.871 0.3 1 658 70 70 LYS CD C 28.917 0.3 1 659 70 70 LYS CE C 42.202 0.3 1 660 70 70 LYS N N 121.643 0.3 1 661 71 71 GLN H H 8.245 0.02 1 662 71 71 GLN HA H 4.282 0.02 1 663 71 71 GLN HB2 H 2.031 0.02 2 664 71 71 GLN HB3 H 2.131 0.02 2 665 71 71 GLN HG2 H 2.403 0.02 2 666 71 71 GLN HG3 H 2.403 0.02 2 667 71 71 GLN C C 176.109 0.3 1 668 71 71 GLN CA C 56.253 0.3 1 669 71 71 GLN CB C 29.088 0.3 1 670 71 71 GLN CG C 33.911 0.3 1 671 71 71 GLN N N 119.943 0.3 1 672 72 72 ALA H H 8.189 0.02 1 673 72 72 ALA HA H 4.235 0.02 1 674 72 72 ALA HB H 1.353 0.02 1 675 72 72 ALA C C 177.494 0.3 1 676 72 72 ALA CA C 52.942 0.3 1 677 72 72 ALA CB C 19.188 0.3 1 678 72 72 ALA N N 124.322 0.3 1 679 73 73 ASN H H 8.241 0.02 1 680 73 73 ASN HA H 4.660 0.02 1 681 73 73 ASN HB2 H 2.756 0.02 2 682 73 73 ASN HB3 H 2.801 0.02 2 683 73 73 ASN C C 175.289 0.3 1 684 73 73 ASN CA C 53.362 0.3 1 685 73 73 ASN CB C 38.748 0.3 1 686 73 73 ASN N N 117.033 0.3 1 687 74 74 PHE H H 8.099 0.02 1 688 74 74 PHE HA H 4.607 0.02 1 689 74 74 PHE HB2 H 3.066 0.02 2 690 74 74 PHE HB3 H 3.163 0.02 2 691 74 74 PHE C C 176.014 0.3 1 692 74 74 PHE CA C 58.542 0.3 1 693 74 74 PHE CB C 39.420 0.3 1 694 74 74 PHE N N 120.742 0.3 1 695 75 75 LYS H H 8.196 0.02 1 696 75 75 LYS HA H 4.196 0.02 1 697 75 75 LYS HB2 H 1.751 0.02 2 698 75 75 LYS HB3 H 1.793 0.02 2 699 75 75 LYS HG2 H 1.360 0.02 2 700 75 75 LYS HG3 H 1.360 0.02 2 701 75 75 LYS HD2 H 1.665 0.02 2 702 75 75 LYS HD3 H 1.665 0.02 2 703 75 75 LYS C C 176.437 0.3 1 704 75 75 LYS CA C 56.904 0.3 1 705 75 75 LYS CB C 32.948 0.3 1 706 75 75 LYS CG C 24.867 0.3 1 707 75 75 LYS CD C 29.038 0.3 1 708 75 75 LYS CE C 42.214 0.3 1 709 75 75 LYS N N 122.281 0.3 1 710 76 76 ASP H H 8.220 0.02 1 711 76 76 ASP HA H 4.658 0.02 1 712 76 76 ASP HB2 H 2.849 0.02 2 713 76 76 ASP HB3 H 2.966 0.02 2 714 76 76 ASP C C 175.172 0.3 1 715 76 76 ASP CA C 53.315 0.3 1 716 76 76 ASP CB C 38.047 0.3 1 717 76 76 ASP N N 118.694 0.3 1 718 77 77 LYS H H 8.163 0.02 1 719 77 77 LYS HA H 4.341 0.02 1 720 77 77 LYS HB2 H 1.767 0.02 2 721 77 77 LYS HB3 H 1.845 0.02 2 722 77 77 LYS HG2 H 1.379 0.02 2 723 77 77 LYS HG3 H 1.379 0.02 2 724 77 77 LYS HD2 H 1.671 0.02 2 725 77 77 LYS HD3 H 1.671 0.02 2 726 77 77 LYS HE2 H 2.818 0.02 2 727 77 77 LYS HE3 H 2.818 0.02 2 728 77 77 LYS C C 176.774 0.3 1 729 77 77 LYS CA C 56.203 0.3 1 730 77 77 LYS CB C 32.972 0.3 1 731 77 77 LYS CG C 24.869 0.3 1 732 77 77 LYS CD C 29.153 0.3 1 733 77 77 LYS CE C 42.132 0.3 1 734 77 77 LYS N N 121.785 0.3 1 735 78 78 VAL H H 8.065 0.02 1 736 78 78 VAL HA H 4.118 0.02 1 737 78 78 VAL HB H 2.084 0.02 1 738 78 78 VAL HG1 H 0.943 0.02 2 739 78 78 VAL HG2 H 0.943 0.02 2 740 78 78 VAL C C 176.323 0.3 1 741 78 78 VAL CA C 62.561 0.3 1 742 78 78 VAL CB C 32.738 0.3 1 743 78 78 VAL CG1 C 20.673 0.3 1 744 78 78 VAL CG2 C 21.269 0.3 1 745 78 78 VAL N N 121.195 0.3 1 746 79 79 LYS H H 8.407 0.02 1 747 79 79 LYS HA H 4.262 0.02 1 748 79 79 LYS HB2 H 1.798 0.02 2 749 79 79 LYS HB3 H 1.844 0.02 2 750 79 79 LYS HG2 H 1.414 0.02 2 751 79 79 LYS HG3 H 1.486 0.02 2 752 79 79 LYS HD2 H 1.700 0.02 2 753 79 79 LYS HD3 H 1.700 0.02 2 754 79 79 LYS C C 177.139 0.3 1 755 79 79 LYS CA C 57.094 0.3 1 756 79 79 LYS CB C 32.862 0.3 1 757 79 79 LYS CG C 24.896 0.3 1 758 79 79 LYS CD C 29.198 0.3 1 759 79 79 LYS CE C 42.273 0.3 1 760 79 79 LYS N N 125.585 0.3 1 761 80 80 GLY H H 8.249 0.02 1 762 80 80 GLY HA2 H 3.856 0.02 2 763 80 80 GLY HA3 H 3.903 0.02 2 764 80 80 GLY C C 174.316 0.3 1 765 80 80 GLY CA C 45.448 0.3 1 766 80 80 GLY N N 109.489 0.3 1 767 81 81 GLU H H 8.099 0.02 1 768 81 81 GLU HA H 4.302 0.02 1 769 81 81 GLU HB2 H 1.937 0.02 2 770 81 81 GLU HB3 H 1.985 0.02 2 771 81 81 GLU HG2 H 2.308 0.02 2 772 81 81 GLU HG3 H 2.354 0.02 2 773 81 81 GLU C C 176.200 0.3 1 774 81 81 GLU CA C 56.144 0.3 1 775 81 81 GLU CB C 28.641 0.3 1 776 81 81 GLU CG C 32.535 0.3 1 777 81 81 GLU N N 119.714 0.3 1 778 82 82 TRP H H 8.117 0.02 1 779 82 82 TRP HA H 4.668 0.02 1 780 82 82 TRP HB2 H 3.279 0.02 2 781 82 82 TRP HB3 H 3.345 0.02 2 782 82 82 TRP C C 176.111 0.3 1 783 82 82 TRP CA C 57.543 0.3 1 784 82 82 TRP CB C 29.306 0.3 1 785 82 82 TRP N N 121.059 0.3 1 786 83 83 ASP H H 8.158 0.02 1 787 83 83 ASP HA H 4.610 0.02 1 788 83 83 ASP HB2 H 2.674 0.02 2 789 83 83 ASP HB3 H 2.738 0.02 2 790 83 83 ASP C C 174.943 0.3 1 791 83 83 ASP CA C 53.267 0.3 1 792 83 83 ASP CB C 38.819 0.3 1 793 83 83 ASP N N 119.487 0.3 1 794 84 84 LYS H H 7.950 0.02 1 795 84 84 LYS HA H 4.231 0.02 1 796 84 84 LYS HB2 H 1.742 0.02 2 797 84 84 LYS HB3 H 1.835 0.02 2 798 84 84 LYS HG2 H 1.353 0.02 2 799 84 84 LYS HG3 H 1.426 0.02 2 800 84 84 LYS HD2 H 1.678 0.02 2 801 84 84 LYS HD3 H 1.678 0.02 2 802 84 84 LYS HE2 H 2.681 0.02 2 803 84 84 LYS HE3 H 2.748 0.02 2 804 84 84 LYS C C 176.381 0.3 1 805 84 84 LYS CA C 56.685 0.3 1 806 84 84 LYS CB C 32.867 0.3 1 807 84 84 LYS CG C 24.834 0.3 1 808 84 84 LYS CD C 29.093 0.3 1 809 84 84 LYS CE C 42.296 0.3 1 810 84 84 LYS N N 121.353 0.3 1 811 85 85 ILE H H 7.930 0.02 1 812 85 85 ILE HA H 4.136 0.02 1 813 85 85 ILE HB H 1.870 0.02 1 814 85 85 ILE HG12 H 1.473 0.02 1 815 85 85 ILE HG13 H 1.473 0.02 1 816 85 85 ILE HG2 H 1.224 0.02 1 817 85 85 ILE HD1 H 0.859 0.02 1 818 85 85 ILE C C 176.437 0.3 1 819 85 85 ILE CA C 61.374 0.3 1 820 85 85 ILE CB C 38.572 0.3 1 821 85 85 ILE CG1 C 27.469 0.3 1 822 85 85 ILE CG2 C 17.592 0.3 1 823 85 85 ILE CD1 C 12.886 0.3 1 824 85 85 ILE N N 121.078 0.3 1 825 86 86 LYS H H 8.318 0.02 1 826 86 86 LYS HA H 4.276 0.02 1 827 86 86 LYS HB2 H 1.724 0.02 2 828 86 86 LYS HB3 H 1.786 0.02 2 829 86 86 LYS HG2 H 1.420 0.02 2 830 86 86 LYS HG3 H 1.420 0.02 2 831 86 86 LYS HD2 H 1.683 0.02 2 832 86 86 LYS HD3 H 1.683 0.02 2 833 86 86 LYS HE2 H 2.854 0.02 2 834 86 86 LYS HE3 H 2.951 0.02 2 835 86 86 LYS C C 176.444 0.3 1 836 86 86 LYS CA C 56.650 0.3 1 837 86 86 LYS CB C 32.942 0.3 1 838 86 86 LYS CG C 24.767 0.3 1 839 86 86 LYS CD C 29.076 0.3 1 840 86 86 LYS CE C 42.228 0.3 1 841 86 86 LYS N N 125.855 0.3 1 842 87 87 LYS H H 8.245 0.02 1 843 87 87 LYS HA H 4.289 0.02 1 844 87 87 LYS HB2 H 1.784 0.02 2 845 87 87 LYS HB3 H 1.831 0.02 2 846 87 87 LYS HG2 H 1.439 0.02 2 847 87 87 LYS HG3 H 1.439 0.02 2 848 87 87 LYS HD2 H 1.695 0.02 2 849 87 87 LYS HD3 H 1.695 0.02 2 850 87 87 LYS HE2 H 2.889 0.02 2 851 87 87 LYS HE3 H 3.002 0.02 2 852 87 87 LYS C C 176.182 0.3 1 853 87 87 LYS CA C 56.604 0.3 1 854 87 87 LYS CB C 33.042 0.3 1 855 87 87 LYS CG C 24.766 0.3 1 856 87 87 LYS CD C 29.089 0.3 1 857 87 87 LYS CE C 42.222 0.3 1 858 87 87 LYS N N 122.358 0.3 1 859 88 88 ASP H H 8.436 0.02 1 860 88 88 ASP HA H 4.741 0.02 1 861 88 88 ASP HB2 H 2.876 0.02 2 862 88 88 ASP HB3 H 2.993 0.02 2 863 88 88 ASP C C 174.836 0.3 1 864 88 88 ASP CA C 52.968 0.3 1 865 88 88 ASP CB C 38.102 0.3 1 866 88 88 ASP N N 119.754 0.3 1 867 89 89 MET H H 8.264 0.02 1 868 89 89 MET HA H 4.565 0.02 1 869 89 89 MET HB2 H 2.048 0.02 2 870 89 89 MET HB3 H 2.212 0.02 2 871 89 89 MET C C 177.849 0.3 1 872 89 89 MET CA C 54.635 0.3 1 873 89 89 MET CB C 32.157 0.3 1 874 89 89 MET CG C 30.911 0.3 1 875 89 89 MET N N 120.981 0.3 1 stop_ save_