data_26966 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N backbone assignment of the human Heat Labile Enterotoxin (hLTB) ; _BMRB_accession_number 26966 _BMRB_flat_file_name bmr26966.str _Entry_type original _Submission_date 2016-12-07 _Accession_date 2016-12-07 _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 Hatlem Daniel . . 2 Heggelund Julie E. . 3 Burschowsky Daniel . . 4 Krengel Ute . . 5 Kristiansen 'Per Eugen' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 "13C chemical shifts" 256 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-31 original BMRB . stop_ _Original_release_date 2016-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C, (15)N backbone assignment of the human heat-labile enterotoxin B-pentamer and chemical shift mapping of neolactotetraose binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28243889 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hatlem Daniel . . 2 Heggelund Julie E. . 3 Burschowsky Daniel . . 4 Krengel Ute . . 5 Kristiansen 'Per Eugen' . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 9104 _Year 2017 _Details . loop_ _Keyword ETEC LTB 'molecular recognition' neolactotetraose 'protein-carbohydrate interactions' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hLTB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hLTB subunit, chain 1' $human_Heat_Labile_Enterotoxin_B-subunit 'hLTB subunit, chain 2' $human_Heat_Labile_Enterotoxin_B-subunit 'hLTB subunit, chain 3' $human_Heat_Labile_Enterotoxin_B-subunit 'hLTB subunit, chain 4' $human_Heat_Labile_Enterotoxin_B-subunit 'hLTB subunit, chain 5' $human_Heat_Labile_Enterotoxin_B-subunit stop_ _System_molecular_weight 58511.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'hLTB subunit, chain 1' 1 'hLTB subunit, chain 2' 1 'hLTB subunit, chain 3' 1 'hLTB subunit, chain 4' 1 'hLTB subunit, chain 5' stop_ loop_ _Biological_function 'Responsible for docking and inducing endocytosis of enterotoxin complex to epithelial cells' stop_ _Database_query_date . _Details 'human Heat Labile Enterotoxin B-pentamer' save_ ######################## # Monomeric polymers # ######################## save_human_Heat_Labile_Enterotoxin_B-subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_Heat_Labile_Enterotoxin_B-subunit _Molecular_mass 11702.38 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Bacterial enterotoxin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; APQSITELCSEYHNTQIYTI NDKILSYTESMAGKREMVII TFKSGATFQVEVPGSQHIDS QKKAIERMKDTLRITYLTET KIDKLCVWNNKTPNSIAAIS MEN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 GLN 4 SER 5 ILE 6 THR 7 GLU 8 LEU 9 CYS 10 SER 11 GLU 12 TYR 13 HIS 14 ASN 15 THR 16 GLN 17 ILE 18 TYR 19 THR 20 ILE 21 ASN 22 ASP 23 LYS 24 ILE 25 LEU 26 SER 27 TYR 28 THR 29 GLU 30 SER 31 MET 32 ALA 33 GLY 34 LYS 35 ARG 36 GLU 37 MET 38 VAL 39 ILE 40 ILE 41 THR 42 PHE 43 LYS 44 SER 45 GLY 46 ALA 47 THR 48 PHE 49 GLN 50 VAL 51 GLU 52 VAL 53 PRO 54 GLY 55 SER 56 GLN 57 HIS 58 ILE 59 ASP 60 SER 61 GLN 62 LYS 63 LYS 64 ALA 65 ILE 66 GLU 67 ARG 68 MET 69 LYS 70 ASP 71 THR 72 LEU 73 ARG 74 ILE 75 THR 76 TYR 77 LEU 78 THR 79 GLU 80 THR 81 LYS 82 ILE 83 ASP 84 LYS 85 LEU 86 CYS 87 VAL 88 TRP 89 ASN 90 ASN 91 LYS 92 THR 93 PRO 94 ASN 95 SER 96 ILE 97 ALA 98 ALA 99 ILE 100 SER 101 MET 102 GLU 103 ASN 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 $human_Heat_Labile_Enterotoxin_B-subunit 'E. coli' 562 Bacteria . Escherichia coli 'Enterotoxigenic E. coli' eltB 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 $human_Heat_Labile_Enterotoxin_B-subunit 'recombinant technology' . . . . pMMB66EH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Triply labeled protein for backbone assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_Heat_Labile_Enterotoxin_B-subunit 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' D2O 7 % '[U-99% 2H]' 'sodium azide' 0.02 % 'natural abundance' DSS 0.2 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'potassium phosphate' 15 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY-HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CO)CA' _Sample_label $sample_1 save_ save_3D_TROSY-HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CO)CACB' _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' 104 . mM pH 6.5 . pH pressure 1 . atm temperature 308.15 . 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 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details '2H isotope effect: amide protons, all 13C, backbone CA, backbone CB.' loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N TROSY-HSQC' '3D TROSY-HNCO' '3D TROSY-HN(CA)CO' '3D TROSY-HNCA' '3D TROSY-HN(CO)CA' '3D TROSY-HNCACB' '3D TROSY-HN(CO)CACB' 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 'hLTB subunit, chain 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 3 3 GLN H H 8.154 0.04 1 2 3 3 GLN C C 174.601 0.7 1 3 3 3 GLN CA C 54.354 0.7 1 4 3 3 GLN CB C 29.336 0.7 1 5 3 3 GLN N N 112.981 0.3 1 6 4 4 SER H H 7.279 0.04 1 7 4 4 SER C C 174.571 0.7 1 8 4 4 SER CA C 55.924 0.7 1 9 4 4 SER CB C 66.261 0.7 1 10 4 4 SER N N 109.867 0.3 1 11 5 5 ILE H H 9.672 0.04 1 12 5 5 ILE C C 175.463 0.7 1 13 5 5 ILE CA C 63.952 0.7 1 14 5 5 ILE CB C 36.608 0.7 1 15 5 5 ILE N N 121.200 0.3 1 16 6 6 THR H H 7.386 0.04 1 17 6 6 THR CA C 65.874 0.7 1 18 6 6 THR CB C 66.807 0.7 1 19 6 6 THR N N 119.057 0.3 1 20 7 7 GLU H H 7.226 0.04 1 21 7 7 GLU C C 178.948 0.7 1 22 7 7 GLU CA C 58.513 0.7 1 23 7 7 GLU CB C 29.325 0.7 1 24 7 7 GLU N N 123.324 0.3 1 25 8 8 LEU H H 7.741 0.04 1 26 8 8 LEU C C 178.074 0.7 1 27 8 8 LEU CA C 58.206 0.7 1 28 8 8 LEU CB C 41.979 0.7 1 29 8 8 LEU N N 120.014 0.3 1 30 9 9 CYS H H 8.267 0.04 1 31 9 9 CYS C C 176.569 0.7 1 32 9 9 CYS CA C 57.957 0.7 1 33 9 9 CYS CB C 38.551 0.7 1 34 9 9 CYS N N 117.750 0.3 1 35 10 10 SER H H 7.325 0.04 1 36 10 10 SER CA C 59.666 0.7 1 37 10 10 SER CB C 62.936 0.7 1 38 10 10 SER N N 110.818 0.3 1 39 11 11 GLU H H 7.343 0.04 1 40 11 11 GLU C C 175.222 0.7 1 41 11 11 GLU CA C 57.043 0.7 1 42 11 11 GLU CB C 28.356 0.7 1 43 11 11 GLU N N 119.867 0.3 1 44 12 12 TYR H H 7.049 0.04 1 45 12 12 TYR C C 174.794 0.7 1 46 12 12 TYR CA C 57.878 0.7 1 47 12 12 TYR CB C 40.739 0.7 1 48 12 12 TYR N N 117.661 0.3 1 49 14 14 ASN H H 8.812 0.04 1 50 14 14 ASN CA C 54.160 0.7 1 51 14 14 ASN CB C 36.670 0.7 1 52 14 14 ASN N N 115.275 0.3 1 53 15 15 THR H H 7.339 0.04 1 54 15 15 THR C C 175.721 0.7 1 55 15 15 THR CA C 57.961 0.7 1 56 15 15 THR CB C 72.007 0.7 1 57 15 15 THR N N 104.678 0.3 1 58 16 16 GLN H H 8.727 0.04 1 59 16 16 GLN C C 173.706 0.7 1 60 16 16 GLN CA C 54.135 0.7 1 61 16 16 GLN CB C 32.679 0.7 1 62 16 16 GLN N N 117.382 0.3 1 63 17 17 ILE H H 8.290 0.04 1 64 17 17 ILE C C 176.562 0.7 1 65 17 17 ILE CA C 57.003 0.7 1 66 17 17 ILE CB C 37.024 0.7 1 67 17 17 ILE N N 124.068 0.3 1 68 18 18 TYR H H 9.090 0.04 1 69 18 18 TYR C C 175.524 0.7 1 70 18 18 TYR CA C 57.003 0.7 1 71 18 18 TYR CB C 40.812 0.7 1 72 18 18 TYR N N 127.389 0.3 1 73 19 19 THR H H 8.813 0.04 1 74 19 19 THR CA C 62.781 0.7 1 75 19 19 THR CB C 67.644 0.7 1 76 19 19 THR N N 121.196 0.3 1 77 20 20 ILE H H 8.599 0.04 1 78 20 20 ILE C C 175.916 0.7 1 79 20 20 ILE CA C 59.189 0.7 1 80 20 20 ILE CB C 36.026 0.7 1 81 20 20 ILE N N 130.318 0.3 1 82 21 21 ASN H H 8.419 0.04 1 83 21 21 ASN C C 173.881 0.7 1 84 21 21 ASN CA C 53.499 0.7 1 85 21 21 ASN CB C 36.697 0.7 1 86 21 21 ASN N N 120.100 0.3 1 87 22 22 ASP H H 8.153 0.04 1 88 22 22 ASP C C 175.275 0.7 1 89 22 22 ASP CA C 52.729 0.7 1 90 22 22 ASP CB C 43.014 0.7 1 91 22 22 ASP N N 114.455 0.3 1 92 23 23 LYS H H 8.678 0.04 1 93 23 23 LYS C C 174.962 0.7 1 94 23 23 LYS CA C 53.937 0.7 1 95 23 23 LYS CB C 32.305 0.7 1 96 23 23 LYS N N 120.841 0.3 1 97 24 24 ILE H H 9.726 0.04 1 98 24 24 ILE C C 176.542 0.7 1 99 24 24 ILE CA C 62.928 0.7 1 100 24 24 ILE CB C 38.775 0.7 1 101 24 24 ILE N N 122.390 0.3 1 102 25 25 LEU H H 8.496 0.04 1 103 25 25 LEU C C 174.840 0.7 1 104 25 25 LEU CA C 56.610 0.7 1 105 25 25 LEU CB C 41.731 0.7 1 106 25 25 LEU N N 129.588 0.3 1 107 26 26 SER H H 7.337 0.04 1 108 26 26 SER C C 170.554 0.7 1 109 26 26 SER CA C 55.758 0.7 1 110 26 26 SER CB C 66.612 0.7 1 111 26 26 SER N N 110.523 0.3 1 112 27 27 TYR H H 8.272 0.04 1 113 27 27 TYR C C 172.920 0.7 1 114 27 27 TYR CA C 56.200 0.7 1 115 27 27 TYR CB C 41.287 0.7 1 116 27 27 TYR N N 125.779 0.3 1 117 28 28 THR H H 8.115 0.04 1 118 28 28 THR C C 171.359 0.7 1 119 28 28 THR CA C 60.594 0.7 1 120 28 28 THR CB C 70.051 0.7 1 121 28 28 THR N N 124.080 0.3 1 122 29 29 GLU H H 8.685 0.04 1 123 29 29 GLU C C 174.072 0.7 1 124 29 29 GLU CA C 54.161 0.7 1 125 29 29 GLU CB C 33.512 0.7 1 126 29 29 GLU N N 127.182 0.3 1 127 30 30 SER H H 8.208 0.04 1 128 30 30 SER C C 179.720 0.7 1 129 30 30 SER CA C 54.660 0.7 1 130 30 30 SER CB C 64.266 0.7 1 131 30 30 SER N N 118.773 0.3 1 132 31 31 MET H H 8.954 0.04 1 133 31 31 MET CA C 53.475 0.7 1 134 31 31 MET CB C 33.761 0.7 1 135 31 31 MET N N 123.586 0.3 1 136 32 32 ALA H H 7.703 0.04 1 137 32 32 ALA C C 177.131 0.7 1 138 32 32 ALA CA C 52.353 0.7 1 139 32 32 ALA CB C 17.044 0.7 1 140 32 32 ALA N N 127.523 0.3 1 141 33 33 GLY H H 8.439 0.04 1 142 33 33 GLY C C 176.481 0.7 1 143 33 33 GLY CA C 46.752 0.7 1 144 33 33 GLY N N 109.823 0.3 1 145 34 34 LYS H H 9.141 0.04 1 146 34 34 LYS CA C 59.335 0.7 1 147 34 34 LYS CB C 29.294 0.7 1 148 34 34 LYS N N 123.344 0.3 1 149 35 35 ARG H H 8.214 0.04 1 150 35 35 ARG C C 176.637 0.7 1 151 35 35 ARG CA C 52.785 0.7 1 152 35 35 ARG CB C 29.294 0.7 1 153 35 35 ARG N N 120.630 0.3 1 154 36 36 GLU H H 9.220 0.04 1 155 36 36 GLU C C 174.278 0.7 1 156 36 36 GLU CA C 56.497 0.7 1 157 36 36 GLU CB C 24.179 0.7 1 158 36 36 GLU N N 126.201 0.3 1 159 37 37 MET H H 7.898 0.04 1 160 37 37 MET C C 172.686 0.7 1 161 37 37 MET CA C 54.305 0.7 1 162 37 37 MET CB C 35.435 0.7 1 163 37 37 MET N N 121.801 0.3 1 164 38 38 VAL H H 6.856 0.04 1 165 38 38 VAL C C 174.047 0.7 1 166 38 38 VAL CA C 59.392 0.7 1 167 38 38 VAL CB C 36.391 0.7 1 168 38 38 VAL N N 117.580 0.3 1 169 39 39 ILE H H 8.605 0.04 1 170 39 39 ILE C C 176.215 0.7 1 171 39 39 ILE CA C 59.392 0.7 1 172 39 39 ILE CB C 41.724 0.7 1 173 39 39 ILE N N 125.091 0.3 1 174 40 40 ILE H H 9.054 0.04 1 175 40 40 ILE C C 173.913 0.7 1 176 40 40 ILE CA C 57.948 0.7 1 177 40 40 ILE CB C 41.347 0.7 1 178 40 40 ILE N N 120.791 0.3 1 179 41 41 THR H H 7.970 0.04 1 180 41 41 THR C C 172.964 0.7 1 181 41 41 THR CA C 59.116 0.7 1 182 41 41 THR CB C 72.055 0.7 1 183 41 41 THR N N 112.228 0.3 1 184 42 42 PHE H H 8.150 0.04 1 185 42 42 PHE C C 177.183 0.7 1 186 42 42 PHE CA C 57.893 0.7 1 187 42 42 PHE CB C 42.406 0.7 1 188 42 42 PHE N N 118.058 0.3 1 189 43 43 LYS H H 9.620 0.04 1 190 43 43 LYS C C 176.625 0.7 1 191 43 43 LYS CA C 58.804 0.7 1 192 43 43 LYS CB C 31.012 0.7 1 193 43 43 LYS N N 124.962 0.3 1 194 44 44 SER H H 8.002 0.04 1 195 44 44 SER C C 175.186 0.7 1 196 44 44 SER CA C 58.804 0.7 1 197 44 44 SER CB C 63.161 0.7 1 198 44 44 SER N N 113.748 0.3 1 199 45 45 GLY H H 8.301 0.04 1 200 45 45 GLY C C 173.917 0.7 1 201 45 45 GLY CA C 43.849 0.7 1 202 45 45 GLY N N 111.528 0.3 1 203 46 46 ALA H H 7.573 0.04 1 204 46 46 ALA C C 175.590 0.7 1 205 46 46 ALA CA C 52.541 0.7 1 206 46 46 ALA CB C 18.235 0.7 1 207 46 46 ALA N N 125.958 0.3 1 208 47 47 THR H H 7.453 0.04 1 209 47 47 THR C C 171.482 0.7 1 210 47 47 THR CA C 61.073 0.7 1 211 47 47 THR CB C 71.260 0.7 1 212 47 47 THR N N 118.823 0.3 1 213 48 48 PHE H H 8.939 0.04 1 214 48 48 PHE C C 173.379 0.7 1 215 48 48 PHE CA C 55.575 0.7 1 216 48 48 PHE CB C 43.239 0.7 1 217 48 48 PHE N N 120.730 0.3 1 218 49 49 GLN H H 8.656 0.04 1 219 49 49 GLN C C 175.320 0.7 1 220 49 49 GLN CA C 52.621 0.7 1 221 49 49 GLN CB C 31.242 0.7 1 222 49 49 GLN N N 115.299 0.3 1 223 50 50 VAL H H 8.300 0.04 1 224 50 50 VAL CA C 62.372 0.7 1 225 50 50 VAL CB C 31.242 0.7 1 226 50 50 VAL N N 121.678 0.3 1 227 51 51 GLU H H 7.497 0.04 1 228 51 51 GLU C C 175.951 0.7 1 229 51 51 GLU CA C 55.644 0.7 1 230 51 51 GLU CB C 30.948 0.7 1 231 51 51 GLU N N 122.728 0.3 1 232 52 52 VAL H H 7.698 0.04 1 233 52 52 VAL C C 175.005 0.7 1 234 52 52 VAL CA C 59.541 0.7 1 235 52 52 VAL CB C 31.806 0.7 1 236 52 52 VAL N N 120.030 0.3 1 237 54 54 GLY H H 10.154 0.04 1 238 54 54 GLY C C 175.301 0.7 1 239 54 54 GLY CA C 44.765 0.7 1 240 54 54 GLY N N 115.230 0.3 1 241 56 56 GLN H H 7.741 0.04 1 242 56 56 GLN CA C 56.517 0.7 1 243 56 56 GLN CB C 31.616 0.7 1 244 56 56 GLN N N 122.613 0.3 1 245 57 57 HIS H H 8.205 0.04 1 246 57 57 HIS C C 177.931 0.7 1 247 57 57 HIS CA C 60.666 0.7 1 248 57 57 HIS CB C 37.947 0.7 1 249 57 57 HIS N N 118.797 0.3 1 250 61 61 GLN H H 7.518 0.04 1 251 61 61 GLN CA C 58.203 0.7 1 252 61 61 GLN CB C 29.701 0.7 1 253 61 61 GLN N N 122.915 0.3 1 254 62 62 LYS H H 8.065 0.04 1 255 62 62 LYS C C 175.671 0.7 1 256 62 62 LYS CA C 60.617 0.7 1 257 62 62 LYS CB C 30.618 0.7 1 258 62 62 LYS N N 120.386 0.3 1 259 64 64 ALA H H 7.470 0.04 1 260 64 64 ALA C C 179.748 0.7 1 261 64 64 ALA CA C 54.366 0.7 1 262 64 64 ALA CB C 17.834 0.7 1 263 64 64 ALA N N 124.413 0.3 1 264 65 65 ILE H H 8.467 0.04 1 265 65 65 ILE C C 177.885 0.7 1 266 65 65 ILE CA C 65.080 0.7 1 267 65 65 ILE CB C 37.797 0.7 1 268 65 65 ILE N N 123.699 0.3 1 269 66 66 GLU H H 7.057 0.04 1 270 66 66 GLU C C 178.555 0.7 1 271 66 66 GLU CB C 27.910 0.7 1 272 66 66 GLU N N 117.595 0.3 1 273 67 67 ARG H H 7.732 0.04 1 274 67 67 ARG CA C 58.659 0.7 1 275 67 67 ARG CB C 28.840 0.7 1 276 67 67 ARG N N 120.744 0.3 1 277 68 68 MET H H 8.105 0.04 1 278 68 68 MET C C 179.711 0.7 1 279 68 68 MET CA C 56.453 0.7 1 280 68 68 MET CB C 29.166 0.7 1 281 68 68 MET N N 119.102 0.3 1 282 69 69 LYS H H 7.737 0.04 1 283 69 69 LYS CA C 61.591 0.7 1 284 69 69 LYS CB C 29.471 0.7 1 285 69 69 LYS N N 118.650 0.3 1 286 70 70 ASP H H 7.996 0.04 1 287 70 70 ASP CA C 57.448 0.7 1 288 70 70 ASP CB C 38.452 0.7 1 289 70 70 ASP N N 124.128 0.3 1 290 71 71 THR H H 9.590 0.04 1 291 71 71 THR CA C 66.937 0.7 1 292 71 71 THR CB C 65.865 0.7 1 293 71 71 THR N N 122.829 0.3 1 294 72 72 LEU H H 8.942 0.04 1 295 72 72 LEU C C 177.394 0.7 1 296 72 72 LEU CA C 57.877 0.7 1 297 72 72 LEU CB C 40.369 0.7 1 298 72 72 LEU N N 124.047 0.3 1 299 73 73 ARG H H 7.561 0.04 1 300 73 73 ARG CA C 59.715 0.7 1 301 73 73 ARG CB C 28.816 0.7 1 302 73 73 ARG N N 118.372 0.3 1 303 74 74 ILE H H 7.525 0.04 1 304 74 74 ILE C C 178.226 0.7 1 305 74 74 ILE CA C 61.676 0.7 1 306 74 74 ILE CB C 37.195 0.7 1 307 74 74 ILE N N 116.336 0.3 1 308 75 75 THR H H 8.321 0.04 1 309 75 75 THR CA C 67.489 0.7 1 310 75 75 THR N N 124.205 0.3 1 311 76 76 TYR H H 8.101 0.04 1 312 76 76 TYR C C 179.301 0.7 1 313 76 76 TYR CA C 61.875 0.7 1 314 76 76 TYR CB C 36.827 0.7 1 315 76 76 TYR N N 122.241 0.3 1 316 77 77 LEU H H 8.116 0.04 1 317 77 77 LEU C C 178.235 0.7 1 318 77 77 LEU CA C 56.902 0.7 1 319 77 77 LEU CB C 41.673 0.7 1 320 77 77 LEU N N 118.919 0.3 1 321 78 78 THR H H 7.405 0.04 1 322 78 78 THR CA C 61.224 0.7 1 323 78 78 THR CB C 70.309 0.7 1 324 78 78 THR N N 106.041 0.3 1 325 79 79 GLU H H 7.509 0.04 1 326 79 79 GLU C C 175.238 0.7 1 327 79 79 GLU CA C 56.558 0.7 1 328 79 79 GLU CB C 26.155 0.7 1 329 79 79 GLU N N 117.515 0.3 1 330 80 80 THR H H 7.744 0.04 1 331 80 80 THR C C 174.281 0.7 1 332 80 80 THR CA C 64.144 0.7 1 333 80 80 THR CB C 68.805 0.7 1 334 80 80 THR N N 116.678 0.3 1 335 81 81 LYS H H 8.520 0.04 1 336 81 81 LYS C C 176.167 0.7 1 337 81 81 LYS CA C 57.668 0.7 1 338 81 81 LYS CB C 31.851 0.7 1 339 81 81 LYS N N 126.638 0.3 1 340 82 82 ILE H H 8.383 0.04 1 341 82 82 ILE C C 174.807 0.7 1 342 82 82 ILE CA C 60.273 0.7 1 343 82 82 ILE CB C 38.198 0.7 1 344 82 82 ILE N N 127.199 0.3 1 345 83 83 ASP H H 8.932 0.04 1 346 83 83 ASP C C 174.494 0.7 1 347 83 83 ASP CA C 55.720 0.7 1 348 83 83 ASP CB C 40.924 0.7 1 349 83 83 ASP N N 126.943 0.3 1 350 84 84 LYS H H 7.552 0.04 1 351 84 84 LYS C C 178.180 0.7 1 352 84 84 LYS CA C 53.876 0.7 1 353 84 84 LYS CB C 37.054 0.7 1 354 84 84 LYS N N 116.289 0.3 1 355 85 85 LEU H H 8.347 0.04 1 356 85 85 LEU C C 175.457 0.7 1 357 85 85 LEU CA C 52.707 0.7 1 358 85 85 LEU CB C 45.337 0.7 1 359 85 85 LEU N N 115.589 0.3 1 360 86 86 CYS H H 8.517 0.04 1 361 86 86 CYS CA C 54.299 0.7 1 362 86 86 CYS CB C 38.491 0.7 1 363 86 86 CYS N N 122.153 0.3 1 364 87 87 VAL H H 9.084 0.04 1 365 87 87 VAL C C 174.472 0.7 1 366 87 87 VAL CA C 57.501 0.7 1 367 87 87 VAL CB C 33.488 0.7 1 368 87 87 VAL N N 122.845 0.3 1 369 88 88 TRP H H 9.701 0.04 1 370 88 88 TRP CA C 58.674 0.7 1 371 88 88 TRP CB C 27.816 0.7 1 372 88 88 TRP N N 121.130 0.3 1 373 89 89 ASN H H 8.754 0.04 1 374 89 89 ASN C C 175.596 0.7 1 375 89 89 ASN CA C 51.793 0.7 1 376 89 89 ASN CB C 37.818 0.7 1 377 89 89 ASN N N 122.155 0.3 1 378 90 90 ASN H H 8.596 0.04 1 379 90 90 ASN C C 173.865 0.7 1 380 90 90 ASN CA C 52.155 0.7 1 381 90 90 ASN CB C 35.901 0.7 1 382 90 90 ASN N N 116.684 0.3 1 383 91 91 LYS H H 6.971 0.04 1 384 91 91 LYS C C 174.553 0.7 1 385 91 91 LYS CA C 53.496 0.7 1 386 91 91 LYS CB C 35.183 0.7 1 387 91 91 LYS N N 117.878 0.3 1 388 92 92 THR H H 8.420 0.04 1 389 92 92 THR C C 173.024 0.7 1 390 92 92 THR CA C 58.920 0.7 1 391 92 92 THR CB C 70.957 0.7 1 392 92 92 THR N N 117.261 0.3 1 393 94 94 ASN H H 9.419 0.04 1 394 94 94 ASN C C 174.301 0.7 1 395 94 94 ASN CA C 54.556 0.7 1 396 94 94 ASN CB C 38.853 0.7 1 397 94 94 ASN N N 120.499 0.3 1 398 95 95 SER H H 7.863 0.04 1 399 95 95 SER C C 174.829 0.7 1 400 95 95 SER CA C 54.760 0.7 1 401 95 95 SER CB C 64.861 0.7 1 402 95 95 SER N N 115.460 0.3 1 403 96 96 ILE H H 8.839 0.04 1 404 96 96 ILE C C 172.855 0.7 1 405 96 96 ILE CA C 64.554 0.7 1 406 96 96 ILE CB C 39.012 0.7 1 407 96 96 ILE N N 127.508 0.3 1 408 97 97 ALA H H 8.733 0.04 1 409 97 97 ALA C C 176.943 0.7 1 410 97 97 ALA CA C 51.987 0.7 1 411 97 97 ALA CB C 17.705 0.7 1 412 97 97 ALA N N 126.777 0.3 1 413 98 98 ALA H H 8.031 0.04 1 414 98 98 ALA C C 173.749 0.7 1 415 98 98 ALA CA C 51.063 0.7 1 416 98 98 ALA CB C 20.661 0.7 1 417 98 98 ALA N N 115.811 0.3 1 418 99 99 ILE H H 8.836 0.04 1 419 99 99 ILE C C 171.978 0.7 1 420 99 99 ILE CA C 58.672 0.7 1 421 99 99 ILE CB C 42.428 0.7 1 422 99 99 ILE N N 119.235 0.3 1 423 100 100 SER H H 8.994 0.04 1 424 100 100 SER C C 173.944 0.7 1 425 100 100 SER CA C 56.004 0.7 1 426 100 100 SER CB C 67.011 0.7 1 427 100 100 SER N N 119.676 0.3 1 428 101 101 MET H H 9.111 0.04 1 429 101 101 MET C C 172.231 0.7 1 430 101 101 MET CA C 56.004 0.7 1 431 101 101 MET CB C 35.935 0.7 1 432 101 101 MET N N 122.261 0.3 1 433 102 102 GLU H H 7.996 0.04 1 434 102 102 GLU C C 175.129 0.7 1 435 102 102 GLU CA C 55.828 0.7 1 436 102 102 GLU CB C 32.173 0.7 1 437 102 102 GLU N N 123.065 0.3 1 438 103 103 ASN H H 8.503 0.04 1 439 103 103 ASN C C 179.835 0.7 1 440 103 103 ASN CA C 54.549 0.7 1 441 103 103 ASN CB C 39.571 0.7 1 442 103 103 ASN N N 129.138 0.3 1 stop_ save_