data_27087 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C resonance assignments of Staphylococcus aureus extracellular adherence protein domain 3 from triple resonance NMR experiments ; _BMRB_accession_number 27087 _BMRB_flat_file_name bmr27087.str _Entry_type original _Submission_date 2017-04-28 _Accession_date 2017-04-28 _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 Herrera Alvaro I. . 2 Geisbrecht Brian V. . 3 Prakash Om . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 225 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-10 update BMRB 'update entry citation' 2018-02-02 original author 'original release' stop_ _Original_release_date 2017-04-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N, and 13C resonance assignments of the third domain from the S. aureus innate immune evasion protein Eap ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29372458 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Herrera Alvaro I. . 2 Ploscariu Nicoleta T. . 3 Geisbrecht Brian V. . 4 Prakash Om . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 178 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Extracellular Adherence Protein domain 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Extracellular Adherence Protein domain 3' $Extracellular_Adherence_Protein_domain_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Extracellular_Adherence_Protein_domain_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Extracellular_Adherence_Protein_domain_3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSTVPYSINLNGTSTNILSN LSFSNKPWTNYKNLTSQIKS VLKHDRGISEQDLKYAKKAY YTVYFKNGGKRILQLNSKNY TANLVHAKDVKRIEITVK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 VAL 5 PRO 6 TYR 7 SER 8 ILE 9 ASN 10 LEU 11 ASN 12 GLY 13 THR 14 SER 15 THR 16 ASN 17 ILE 18 LEU 19 SER 20 ASN 21 LEU 22 SER 23 PHE 24 SER 25 ASN 26 LYS 27 PRO 28 TRP 29 THR 30 ASN 31 TYR 32 LYS 33 ASN 34 LEU 35 THR 36 SER 37 GLN 38 ILE 39 LYS 40 SER 41 VAL 42 LEU 43 LYS 44 HIS 45 ASP 46 ARG 47 GLY 48 ILE 49 SER 50 GLU 51 GLN 52 ASP 53 LEU 54 LYS 55 TYR 56 ALA 57 LYS 58 LYS 59 ALA 60 TYR 61 TYR 62 THR 63 VAL 64 TYR 65 PHE 66 LYS 67 ASN 68 GLY 69 GLY 70 LYS 71 ARG 72 ILE 73 LEU 74 GLN 75 LEU 76 ASN 77 SER 78 LYS 79 ASN 80 TYR 81 THR 82 ALA 83 ASN 84 LEU 85 VAL 86 HIS 87 ALA 88 LYS 89 ASP 90 VAL 91 LYS 92 ARG 93 ILE 94 GLU 95 ILE 96 THR 97 VAL 98 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Extracellular_Adherence_Protein_domain_3 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $Extracellular_Adherence_Protein_domain_3 'recombinant technology' . Escherichia coli . pT7HMT 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Extracellular_Adherence_Protein_domain_3 0.75 mM 0.5 1.0 '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 4.1 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Cara _Saveframe_category software _Name Cara _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 500 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 60 . mM pH 6.5 . pH pressure 1 . atm temperature 273 . 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 water C 13 protons ppm 4.74 internal indirect . . . 0.25144 water H 1 protons ppm 4.74 internal direct . . . 1.0 water N 15 protons ppm 4.74 internal indirect . . . 0.1013 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 . loop_ _Software_label $Cara stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HCACO' 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 'Extracellular Adherence Protein domain 3' _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 THR H H 8.067 0.020 1 2 3 3 THR C C 173.609 0.3 1 3 3 3 THR CA C 62.049 0.3 1 4 3 3 THR CB C 70.185 0.3 1 5 3 3 THR N N 115.691 0.3 1 6 7 7 SER H H 8.296 0.020 1 7 7 7 SER C C 173.065 0.3 1 8 7 7 SER CA C 56.225 0.3 1 9 7 7 SER CB C 66.462 0.3 1 10 7 7 SER N N 112.347 0.3 1 11 8 8 ILE H H 8.648 0.020 1 12 8 8 ILE C C 174.022 0.3 1 13 8 8 ILE CA C 60.686 0.3 1 14 8 8 ILE CB C 40.674 0.3 1 15 8 8 ILE N N 120.899 0.3 1 16 9 9 ASN H H 9.405 0.020 1 17 9 9 ASN C C 173.376 0.3 1 18 9 9 ASN CA C 52.673 0.3 1 19 9 9 ASN CB C 39.078 0.3 1 20 9 9 ASN N N 128.661 0.3 1 21 10 10 LEU H H 8.249 0.020 1 22 10 10 LEU C C 176.935 0.3 1 23 10 10 LEU CA C 53.326 0.3 1 24 10 10 LEU CB C 43.912 0.3 1 25 10 10 LEU N N 124.161 0.3 1 26 11 11 ASN H H 9.335 0.020 1 27 11 11 ASN C C 175.240 0.3 1 28 11 11 ASN CA C 54.378 0.3 1 29 11 11 ASN CB C 37.483 0.3 1 30 11 11 ASN N N 122.598 0.3 1 31 12 12 GLY H H 8.766 0.020 1 32 12 12 GLY C C 174.414 0.3 1 33 12 12 GLY CA C 45.683 0.3 1 34 12 12 GLY N N 106.471 0.3 1 35 13 13 THR H H 7.776 0.020 1 36 13 13 THR C C 173.598 0.3 1 37 13 13 THR CA C 61.424 0.3 1 38 13 13 THR CB C 70.583 0.3 1 39 13 13 THR N N 114.963 0.3 1 40 14 14 SER H H 8.606 0.020 1 41 14 14 SER C C 174.531 0.3 1 42 14 14 SER CA C 57.560 0.3 1 43 14 14 SER CB C 64.468 0.3 1 44 14 14 SER N N 119.787 0.3 1 45 15 15 THR H H 8.431 0.020 1 46 15 15 THR C C 174.139 0.3 1 47 15 15 THR CA C 61.566 0.3 1 48 15 15 THR CB C 70.051 0.3 1 49 15 15 THR N N 116.160 0.3 1 50 16 16 ASN H H 8.549 0.020 1 51 16 16 ASN C C 174.372 0.3 1 52 16 16 ASN CA C 53.412 0.3 1 53 16 16 ASN CB C 38.414 0.3 1 54 16 16 ASN N N 119.817 0.3 1 55 17 17 ILE H H 7.803 0.020 1 56 17 17 ILE C C 175.611 0.3 1 57 17 17 ILE CA C 60.686 0.3 1 58 17 17 ILE N N 120.692 0.3 1 59 18 18 LEU H H 8.460 0.020 1 60 18 18 LEU C C 176.842 0.3 1 61 18 18 LEU CA C 54.690 0.3 1 62 18 18 LEU CB C 42.269 0.3 1 63 18 18 LEU N N 128.474 0.3 1 64 19 19 SER H H 7.968 0.020 1 65 19 19 SER C C 172.052 0.3 1 66 19 19 SER CA C 56.850 0.3 1 67 19 19 SER CB C 64.202 0.3 1 68 19 19 SER N N 117.941 0.3 1 69 20 20 ASN H H 8.484 0.020 1 70 20 20 ASN C C 174.728 0.3 1 71 20 20 ASN CA C 52.872 0.3 1 72 20 20 ASN CB C 41.671 0.3 1 73 20 20 ASN N N 118.347 0.3 1 74 30 30 ASN H H 8.437 0.020 1 75 30 30 ASN C C 175.992 0.3 1 76 30 30 ASN CA C 51.224 0.3 1 77 30 30 ASN N N 119.035 0.3 1 78 31 31 TYR H H 9.118 0.020 1 79 31 31 TYR CA C 63.385 0.3 1 80 31 31 TYR N N 118.441 0.3 1 81 32 32 LYS H H 8.414 0.020 1 82 32 32 LYS C C 178.990 0.3 1 83 32 32 LYS CA C 60.345 0.3 1 84 32 32 LYS CB C 31.834 0.3 1 85 32 32 LYS N N 124.317 0.3 1 86 33 33 ASN H H 8.408 0.020 1 87 33 33 ASN C C 177.973 0.3 1 88 33 33 ASN CA C 55.742 0.3 1 89 33 33 ASN CB C 37.550 0.3 1 90 33 33 ASN N N 118.879 0.3 1 91 34 34 LEU H H 8.314 0.020 1 92 34 34 LEU C C 176.119 0.3 1 93 34 34 LEU CA C 57.929 0.3 1 94 34 34 LEU CB C 41.205 0.3 1 95 34 34 LEU N N 122.879 0.3 1 96 35 35 THR H H 8.619 0.020 1 97 35 35 THR CA C 67.448 0.3 1 98 35 35 THR CB C 68.589 0.3 1 99 35 35 THR N N 116.879 0.3 1 100 36 36 SER H H 7.627 0.020 1 101 36 36 SER CA C 62.305 0.3 1 102 36 36 SER N N 116.504 0.3 1 103 37 37 GLN H H 8.114 0.020 1 104 37 37 GLN C C 178.577 0.3 1 105 37 37 GLN CA C 58.782 0.3 1 106 37 37 GLN CB C 28.112 0.3 1 107 37 37 GLN N N 122.786 0.3 1 108 38 38 ILE H H 8.419 0.020 1 109 38 38 ILE C C 177.772 0.3 1 110 38 38 ILE CA C 63.499 0.3 1 111 38 38 ILE CB C 35.290 0.3 1 112 38 38 ILE N N 121.129 0.3 1 113 39 39 LYS H H 8.267 0.020 1 114 39 39 LYS C C 179.318 0.3 1 115 39 39 LYS CA C 61.453 0.3 1 116 39 39 LYS CB C 31.834 0.3 1 117 39 39 LYS N N 119.098 0.3 1 118 40 40 SER H H 7.868 0.020 1 119 40 40 SER CA C 61.936 0.3 1 120 40 40 SER CB C 62.500 0.3 1 121 40 40 SER N N 115.910 0.3 1 122 41 41 VAL H H 8.132 0.020 1 123 41 41 VAL C C 178.153 0.3 1 124 41 41 VAL CA C 65.971 0.3 1 125 41 41 VAL CB C 31.103 0.3 1 126 41 41 VAL N N 122.598 0.3 1 127 42 42 LEU H H 8.144 0.020 1 128 42 42 LEU C C 179.350 0.3 1 129 42 42 LEU CA C 58.299 0.3 1 130 42 42 LEU CB C 41.538 0.3 1 131 42 42 LEU N N 120.660 0.3 1 132 43 43 LYS H H 7.733 0.020 1 133 43 43 LYS C C 178.958 0.3 1 134 43 43 LYS CA C 59.521 0.3 1 135 43 43 LYS CB C 32.299 0.3 1 136 43 43 LYS N N 120.973 0.3 1 137 44 44 HIS H H 8.537 0.020 1 138 44 44 HIS C C 176.901 0.3 1 139 44 44 HIS CA C 59.597 0.3 1 140 44 44 HIS CB C 29.175 0.3 1 141 44 44 HIS N N 118.129 0.3 1 142 45 45 ASP H H 9.399 0.020 1 143 45 45 ASP C C 178.408 0.3 1 144 45 45 ASP CA C 56.395 0.3 1 145 45 45 ASP CB C 40.474 0.3 1 146 45 45 ASP N N 116.847 0.3 1 147 46 46 ARG H H 7.164 0.020 1 148 46 46 ARG C C 175.992 0.3 1 149 46 46 ARG CA C 52.929 0.3 1 150 46 46 ARG CB C 32.166 0.3 1 151 46 46 ARG N N 113.097 0.3 1 152 47 47 GLY H H 7.563 0.020 1 153 47 47 GLY C C 173.927 0.3 1 154 47 47 GLY CA C 46.791 0.3 1 155 47 47 GLY N N 110.190 0.3 1 156 48 48 ILE H H 7.240 0.020 1 157 48 48 ILE C C 174.584 0.3 1 158 48 48 ILE CA C 60.004 0.3 1 159 48 48 ILE CB C 38.015 0.3 1 160 48 48 ILE N N 122.223 0.3 1 161 49 49 SER H H 9.387 0.020 1 162 49 49 SER CA C 56.679 0.3 1 163 49 49 SER CB C 66.595 0.3 1 164 49 49 SER N N 125.130 0.3 1 165 50 50 GLU H H 8.889 0.020 1 166 50 50 GLU C C 178.990 0.3 1 167 50 50 GLU CA C 59.918 0.3 1 168 50 50 GLU N N 120.224 0.3 1 169 51 51 GLN H H 8.208 0.020 1 170 51 51 GLN C C 177.465 0.3 1 171 51 51 GLN CA C 58.924 0.3 1 172 51 51 GLN CB C 28.108 0.3 1 173 51 51 GLN N N 118.598 0.3 1 174 52 52 ASP H H 7.569 0.020 1 175 52 52 ASP C C 179.583 0.3 1 176 52 52 ASP CA C 57.247 0.3 1 177 52 52 ASP CB C 40.674 0.3 1 178 52 52 ASP N N 119.129 0.3 1 179 53 53 LEU H H 7.762 0.020 1 180 53 53 LEU C C 178.492 0.3 1 181 53 53 LEU CB C 41.405 0.3 1 182 53 53 LEU N N 118.035 0.3 1 183 54 54 LYS H H 7.616 0.020 1 184 54 54 LYS C C 177.613 0.3 1 185 54 54 LYS CA C 58.553 0.3 1 186 54 54 LYS CB C 32.033 0.3 1 187 54 54 LYS N N 118.941 0.3 1 188 55 55 TYR H H 7.225 0.020 1 189 55 55 TYR C C 175.463 0.3 1 190 55 55 TYR CA C 57.219 0.3 1 191 55 55 TYR CB C 38.281 0.3 1 192 55 55 TYR N N 114.963 0.3 1 193 56 56 ALA H H 7.140 0.020 1 194 56 56 ALA C C 177.664 0.3 1 195 56 56 ALA CA C 52.616 0.3 1 196 56 56 ALA CB C 18.275 0.3 1 197 56 56 ALA N N 124.036 0.3 1 198 57 57 LYS H H 9.241 0.020 1 199 57 57 LYS C C 178.408 0.3 1 200 57 57 LYS CA C 58.554 0.3 1 201 57 57 LYS CB C 32.432 0.3 1 202 57 57 LYS N N 124.973 0.3 1 203 58 58 LYS H H 8.496 0.020 1 204 58 58 LYS C C 173.985 0.3 1 205 58 58 LYS CA C 54.804 0.3 1 206 58 58 LYS CB C 36.220 0.3 1 207 58 58 LYS N N 117.254 0.3 1 208 59 59 ALA H H 9.123 0.020 1 209 59 59 ALA C C 174.478 0.3 1 210 59 59 ALA CA C 51.224 0.3 1 211 59 59 ALA CB C 19.538 0.3 1 212 59 59 ALA N N 124.348 0.3 1 213 60 60 TYR H H 9.217 0.020 1 214 60 60 TYR C C 171.724 0.3 1 215 60 60 TYR CA C 56.225 0.3 1 216 60 60 TYR CB C 39.677 0.3 1 217 60 60 TYR N N 123.536 0.3 1 218 61 61 TYR H H 9.552 0.020 1 219 61 61 TYR CA C 55.202 0.3 1 220 61 61 TYR CB C 42.202 0.3 1 221 61 61 TYR N N 114.378 0.3 1 222 62 62 THR H H 9.294 0.020 1 223 62 62 THR C C 173.471 0.3 1 224 62 62 THR CA C 61.027 0.3 1 225 62 62 THR CB C 70.118 0.3 1 226 62 62 THR N N 117.379 0.3 1 227 63 63 VAL H H 9.247 0.020 1 228 63 63 VAL C C 173.768 0.3 1 229 63 63 VAL CA C 61.765 0.3 1 230 63 63 VAL CB C 32.432 0.3 1 231 63 63 VAL N N 127.505 0.3 1 232 64 64 TYR H H 8.572 0.020 1 233 64 64 TYR C C 175.992 0.3 1 234 64 64 TYR CA C 57.532 0.3 1 235 64 64 TYR CB C 38.081 0.3 1 236 64 64 TYR N N 124.254 0.3 1 237 65 65 PHE H H 8.812 0.020 1 238 65 65 PHE C C 178.344 0.3 1 239 65 65 PHE CA C 58.015 0.3 1 240 65 65 PHE CB C 39.942 0.3 1 241 65 65 PHE N N 122.719 0.3 1 242 66 66 LYS H H 9.112 0.020 1 243 66 66 LYS C C 177.105 0.3 1 244 66 66 LYS CA C 60.288 0.3 1 245 66 66 LYS CB C 32.299 0.3 1 246 66 66 LYS N N 123.942 0.3 1 247 67 67 ASN H H 8.543 0.020 1 248 67 67 ASN C C 175.897 0.3 1 249 67 67 ASN CA C 52.957 0.3 1 250 67 67 ASN CB C 37.129 0.3 1 251 67 67 ASN N N 115.566 0.3 1 252 68 68 GLY H H 7.803 0.020 1 253 68 68 GLY C C 175.145 0.3 1 254 68 68 GLY CA C 45.029 0.3 1 255 68 68 GLY N N 107.815 0.3 1 256 69 69 GLY H H 8.249 0.020 1 257 69 69 GLY C C 172.476 0.3 1 258 69 69 GLY CA C 44.687 0.3 1 259 69 69 GLY N N 108.534 0.3 1 260 70 70 LYS H H 8.584 0.020 1 261 70 70 LYS C C 175.041 0.3 1 262 70 70 LYS CA C 55.031 0.3 1 263 70 70 LYS CB C 35.703 0.3 1 264 70 70 LYS N N 117.660 0.3 1 265 71 71 ARG H H 8.496 0.020 1 266 71 71 ARG C C 173.175 0.3 1 267 71 71 ARG CA C 55.031 0.3 1 268 71 71 ARG CB C 34.160 0.3 1 269 71 71 ARG N N 121.254 0.3 1 270 72 72 ILE H H 8.619 0.020 1 271 72 72 ILE C C 175.007 0.3 1 272 72 72 ILE CA C 61.169 0.3 1 273 72 72 ILE CB C 39.012 0.3 1 274 72 72 ILE N N 126.255 0.3 1 275 73 73 LEU H H 9.071 0.020 1 276 73 73 LEU C C 175.431 0.3 1 277 73 73 LEU CA C 52.474 0.3 1 278 73 73 LEU CB C 42.202 0.3 1 279 73 73 LEU N N 132.693 0.3 1 280 74 74 GLN H H 8.748 0.020 1 281 74 74 GLN C C 178.047 0.3 1 282 74 74 GLN CA C 54.918 0.3 1 283 74 74 GLN CB C 28.311 0.3 1 284 74 74 GLN N N 118.940 0.3 1 285 75 75 LEU H H 8.562 0.020 1 286 75 75 LEU C C 176.257 0.3 1 287 75 75 LEU CA C 57.049 0.3 1 288 75 75 LEU CB C 42.069 0.3 1 289 75 75 LEU N N 122.248 0.3 1 290 76 76 ASN H H 8.537 0.020 1 291 76 76 ASN C C 174.965 0.3 1 292 76 76 ASN CA C 52.445 0.3 1 293 76 76 ASN CB C 38.438 0.3 1 294 76 76 ASN N N 115.222 0.3 1 295 77 77 SER H H 7.123 0.020 1 296 77 77 SER C C 173.906 0.3 1 297 77 77 SER CA C 57.929 0.3 1 298 77 77 SER CB C 64.269 0.3 1 299 77 77 SER N N 113.441 0.3 1 300 78 78 LYS H H 8.560 0.020 1 301 78 78 LYS C C 175.696 0.3 1 302 78 78 LYS CA C 56.338 0.3 1 303 78 78 LYS CB C 32.698 0.3 1 304 78 78 LYS N N 122.996 0.3 1 305 79 79 ASN H H 7.915 0.020 1 306 79 79 ASN C C 173.609 0.3 1 307 79 79 ASN CA C 52.531 0.3 1 308 79 79 ASN CB C 40.142 0.3 1 309 79 79 ASN N N 117.816 0.3 1 310 80 80 TYR H H 8.378 0.020 1 311 80 80 TYR C C 176.045 0.3 1 312 80 80 TYR CA C 57.560 0.3 1 313 80 80 TYR N N 120.504 0.3 1 314 81 81 THR H H 8.296 0.020 1 315 81 81 THR C C 173.948 0.3 1 316 81 81 THR CA C 61.822 0.3 1 317 81 81 THR CB C 69.652 0.3 1 318 81 81 THR N N 115.066 0.3 1 319 82 82 ALA H H 8.607 0.020 1 320 82 82 ALA C C 177.242 0.3 1 321 82 82 ALA CA C 52.190 0.3 1 322 82 82 ALA CB C 18.939 0.3 1 323 82 82 ALA N N 125.911 0.3 1 324 83 83 ASN H H 8.103 0.020 1 325 83 83 ASN C C 173.800 0.3 1 326 83 83 ASN CA C 54.037 0.3 1 327 83 83 ASN CB C 39.477 0.3 1 328 83 83 ASN N N 117.879 0.3 1 329 87 87 ALA H H 8.408 0.020 1 330 87 87 ALA C C 179.371 0.3 1 331 87 87 ALA CA C 55.543 0.3 1 332 87 87 ALA CB C 17.677 0.3 1 333 87 87 ALA N N 128.130 0.3 1 334 88 88 LYS H H 8.942 0.020 1 335 88 88 LYS C C 176.384 0.3 1 336 88 88 LYS CA C 57.873 0.3 1 337 88 88 LYS CB C 31.103 0.3 1 338 88 88 LYS N N 114.410 0.3 1 339 89 89 ASP H H 7.745 0.020 1 340 89 89 ASP C C 176.458 0.3 1 341 89 89 ASP CA C 54.918 0.3 1 342 89 89 ASP CB C 41.671 0.3 1 343 89 89 ASP N N 117.566 0.3 1 344 90 90 VAL H H 7.645 0.020 1 345 90 90 VAL C C 174.117 0.3 1 346 90 90 VAL CA C 63.896 0.3 1 347 90 90 VAL CB C 32.432 0.3 1 348 90 90 VAL N N 122.911 0.3 1 349 91 91 LYS H H 9.475 0.020 1 350 91 91 LYS C C 175.812 0.3 1 351 91 91 LYS CA C 57.702 0.3 1 352 91 91 LYS CB C 34.559 0.3 1 353 91 91 LYS N N 127.786 0.3 1 354 92 92 ARG H H 7.598 0.020 1 355 92 92 ARG C C 173.164 0.3 1 356 92 92 ARG CA C 55.315 0.3 1 357 92 92 ARG CB C 31.767 0.3 1 358 92 92 ARG N N 111.065 0.3 1 359 93 93 ILE H H 8.717 0.020 1 360 93 93 ILE C C 175.103 0.3 1 361 93 93 ILE CA C 60.203 0.3 1 362 93 93 ILE CB C 41.538 0.3 1 363 93 93 ILE N N 120.275 0.3 1 364 94 94 GLU H H 9.206 0.020 1 365 94 94 GLU C C 175.971 0.3 1 366 94 94 GLU CA C 54.719 0.3 1 367 94 94 GLU CB C 33.362 0.3 1 368 94 94 GLU N N 127.067 0.3 1 369 95 95 ILE H H 9.323 0.020 1 370 95 95 ILE C C 173.471 0.3 1 371 95 95 ILE CA C 61.936 0.3 1 372 95 95 ILE CB C 39.743 0.3 1 373 95 95 ILE N N 131.724 0.3 1 374 96 96 THR H H 9.294 0.020 1 375 96 96 THR C C 171.967 0.3 1 376 96 96 THR CA C 62.618 0.3 1 377 96 96 THR CB C 70.184 0.3 1 378 96 96 THR N N 126.974 0.3 1 379 97 97 VAL H H 8.355 0.020 1 380 97 97 VAL C C 174.679 0.3 1 381 97 97 VAL CA C 60.941 0.3 1 382 97 97 VAL CB C 34.958 0.3 1 383 97 97 VAL N N 125.067 0.3 1 384 98 98 LYS H H 9.141 0.020 1 385 98 98 LYS C C 179.266 0.3 1 386 98 98 LYS CA C 57.674 0.3 1 387 98 98 LYS N N 132.568 0.3 1 stop_ save_