data_27540 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C triple resonance assignments of innate immune evasion protein EapH2 from the S. aureus ; _BMRB_accession_number 27540 _BMRB_flat_file_name bmr27540.str _Entry_type original _Submission_date 2018-07-12 _Accession_date 2018-07-12 _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 Dubey Abhinav . . 3 Geisbrecht Brian V. . 4 Arthanari Haribabu . . 5 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" 111 "13C chemical shifts" 319 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2019-01-02 original author 'original release' stop_ _Original_release_date 2018-07-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments of innate immune evasion protein EapH2 from the S. aureus. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30729401 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Herrera Alvaro I. . 2 Dubey Abhinav . . 3 Geisbrecht Brian V. . 4 Arthanari Haribabu . . 5 Prakash Om . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 13 _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 219 _Page_last 222 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Extracellular Adherence Protein Homolog 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EapH2 $Extracellular_Adherence_Protein_Homolog_2 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_Homolog_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Extracellular_Adherence_Protein_Homolog_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSTAEKDKLPATQKAKEMQN VPYTIAVDGIMAFNQSYLNL PKDSQLSYLDLGNKVKALLY DERGVTPEKIRNAKSAVYTI TWKDGSKKEVDLKKDSYTAN LFDSNSIKQIDINVKTK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 ALA 5 GLU 6 LYS 7 ASP 8 LYS 9 LEU 10 PRO 11 ALA 12 THR 13 GLN 14 LYS 15 ALA 16 LYS 17 GLU 18 MET 19 GLN 20 ASN 21 VAL 22 PRO 23 TYR 24 THR 25 ILE 26 ALA 27 VAL 28 ASP 29 GLY 30 ILE 31 MET 32 ALA 33 PHE 34 ASN 35 GLN 36 SER 37 TYR 38 LEU 39 ASN 40 LEU 41 PRO 42 LYS 43 ASP 44 SER 45 GLN 46 LEU 47 SER 48 TYR 49 LEU 50 ASP 51 LEU 52 GLY 53 ASN 54 LYS 55 VAL 56 LYS 57 ALA 58 LEU 59 LEU 60 TYR 61 ASP 62 GLU 63 ARG 64 GLY 65 VAL 66 THR 67 PRO 68 GLU 69 LYS 70 ILE 71 ARG 72 ASN 73 ALA 74 LYS 75 SER 76 ALA 77 VAL 78 TYR 79 THR 80 ILE 81 THR 82 TRP 83 LYS 84 ASP 85 GLY 86 SER 87 LYS 88 LYS 89 GLU 90 VAL 91 ASP 92 LEU 93 LYS 94 LYS 95 ASP 96 SER 97 TYR 98 THR 99 ALA 100 ASN 101 LEU 102 PHE 103 ASP 104 SER 105 ASN 106 SER 107 ILE 108 LYS 109 GLN 110 ILE 111 ASP 112 ILE 113 ASN 114 VAL 115 LYS 116 THR 117 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_Homolog_2 '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_Homolog_2 'recombinant technology' . Escherichia coli . pT7HMT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N15C13 _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_Homolog_2 0.75 mM 0.5 1 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' stop_ save_ save_N15 _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_Homolog_2 0.75 mM 0.5 1 '[U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 'chemical shift assignment' '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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N15 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $N15C13 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $N15C13 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $N15C13 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $N15C13 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $N15C13 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' 50 . mM pH 6.5 . 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 water C 13 protons ppm 4.74 internal indirect . . . 0.2514 water H 1 protons ppm 4.74 internal direct . . . 1 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 HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCACO' '3D HNCACB' stop_ loop_ _Sample_label $N15 $N15C13 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name EapH2 _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 2 2 SER H H 8.362 0.020 1 2 2 2 SER C C 174.059 0.3 1 3 2 2 SER CA C 58.316 0.3 1 4 2 2 SER CB C 63.794 0.3 1 5 2 2 SER N N 117.998 0.3 1 6 3 3 THR H H 8.398 0.020 1 7 3 3 THR CA C 61.939 0.3 1 8 3 3 THR CB C 69.736 0.3 1 9 3 3 THR N N 115.805 0.3 1 10 4 4 ALA H H 8.231 0.020 1 11 4 4 ALA C C 174.399 0.3 1 12 4 4 ALA N N 116.077 0.3 1 13 5 5 GLU H H 8.176 0.020 1 14 5 5 GLU C C 177.143 0.3 1 15 5 5 GLU CA C 57.010 0.3 1 16 5 5 GLU CB C 29.944 0.3 1 17 5 5 GLU N N 119.308 0.3 1 18 6 6 LYS H H 8.146 0.020 1 19 6 6 LYS C C 176.664 0.3 1 20 6 6 LYS CA C 57.277 0.3 1 21 6 6 LYS CB C 32.709 0.3 1 22 6 6 LYS N N 121.060 0.3 1 23 7 7 ASP H H 8.203 0.020 1 24 7 7 ASP C C 175.963 0.3 1 25 7 7 ASP CA C 54.798 0.3 1 26 7 7 ASP CB C 40.941 0.3 1 27 7 7 ASP N N 119.564 0.3 1 28 8 8 LYS H H 7.918 0.020 1 29 8 8 LYS C C 176.303 0.3 1 30 8 8 LYS CA C 56.078 0.3 1 31 8 8 LYS CB C 32.874 0.3 1 32 8 8 LYS N N 120.192 0.3 1 33 9 9 LEU H H 8.112 0.020 1 34 9 9 LEU C C 175.186 0.3 1 35 9 9 LEU CA C 53.253 0.3 1 36 9 9 LEU CB C 41.516 0.3 1 37 9 9 LEU N N 124.142 0.3 1 38 11 11 ALA H H 8.437 0.020 1 39 11 11 ALA C C 178.005 0.3 1 40 11 11 ALA CA C 52.827 0.3 1 41 11 11 ALA CB C 19.010 0.3 1 42 11 11 ALA N N 124.101 0.3 1 43 12 12 THR H H 8.036 0.020 1 44 12 12 THR C C 174.346 0.3 1 45 12 12 THR CA C 62.019 0.3 1 46 12 12 THR CB C 69.736 0.3 1 47 12 12 THR N N 112.601 0.3 1 48 13 13 GLN H H 8.295 0.020 1 49 13 13 GLN C C 174.761 0.3 1 50 13 13 GLN CA C 55.811 0.3 1 51 13 13 GLN CB C 29.463 0.3 1 52 13 13 GLN N N 122.568 0.3 1 53 14 14 LYS H H 8.283 0.020 1 54 14 14 LYS CA C 56.344 0.3 1 55 14 14 LYS CB C 33.039 0.3 1 56 14 14 LYS N N 122.944 0.3 1 57 15 15 ALA H H 8.301 0.020 1 58 15 15 ALA C C 175.207 0.3 1 59 15 15 ALA CA C 52.454 0.3 1 60 15 15 ALA CB C 19.230 0.3 1 61 15 15 ALA N N 125.543 0.3 1 62 17 17 GLU H H 8.429 0.020 1 63 17 17 GLU C C 175.707 0.3 1 64 17 17 GLU CA C 56.477 0.3 1 65 17 17 GLU CB C 30.894 0.3 1 66 17 17 GLU N N 121.849 0.3 1 67 18 18 MET H H 8.422 0.020 1 68 18 18 MET C C 175.420 0.3 1 69 18 18 MET CA C 53.626 0.3 1 70 18 18 MET CB C 34.745 0.3 1 71 18 18 MET N N 120.312 0.3 1 72 19 19 GLN H H 9.198 0.020 1 73 19 19 GLN C C 174.006 0.3 1 74 19 19 GLN CA C 53.839 0.3 1 75 19 19 GLN CB C 31.059 0.3 1 76 19 19 GLN N N 120.010 0.3 1 77 20 20 ASN H H 8.727 0.020 1 78 20 20 ASN C C 174.963 0.3 1 79 20 20 ASN CA C 52.694 0.3 1 80 20 20 ASN CB C 39.366 0.3 1 81 20 20 ASN N N 123.118 0.3 1 82 21 21 VAL H H 9.089 0.020 1 83 21 21 VAL C C 173.431 0.3 1 84 21 21 VAL CA C 59.435 0.3 1 85 21 21 VAL CB C 34.360 0.3 1 86 21 21 VAL N N 126.680 0.3 1 87 23 23 TYR H H 7.669 0.020 1 88 23 23 TYR C C 174.899 0.3 1 89 23 23 TYR CA C 55.278 0.3 1 90 23 23 TYR CB C 42.172 0.3 1 91 23 23 TYR N N 115.346 0.3 1 92 24 24 THR H H 8.287 0.020 1 93 24 24 THR C C 174.293 0.3 1 94 24 24 THR CA C 60.074 0.3 1 95 24 24 THR CB C 73.037 0.3 1 96 24 24 THR N N 108.768 0.3 1 97 25 25 ILE H H 8.870 0.020 1 98 25 25 ILE C C 173.357 0.3 1 99 25 25 ILE CA C 61.513 0.3 1 100 25 25 ILE CB C 41.457 0.3 1 101 25 25 ILE N N 119.998 0.3 1 102 26 26 ALA H H 8.536 0.020 1 103 26 26 ALA C C 176.037 0.3 1 104 26 26 ALA CA C 50.535 0.3 1 105 26 26 ALA CB C 21.486 0.3 1 106 26 26 ALA N N 130.415 0.3 1 107 27 27 VAL H H 7.779 0.020 1 108 27 27 VAL C C 176.818 0.3 1 109 27 27 VAL CA C 60.660 0.3 1 110 27 27 VAL CB C 33.209 0.3 1 111 27 27 VAL N N 120.200 0.3 1 112 28 28 ASP H H 9.689 0.020 1 113 28 28 ASP C C 175.548 0.3 1 114 28 28 ASP CA C 56.664 0.3 1 115 28 28 ASP CB C 39.366 0.3 1 116 28 28 ASP N N 127.948 0.3 1 117 29 29 GLY H H 8.935 0.020 1 118 29 29 GLY C C 173.804 0.3 1 119 29 29 GLY CA C 45.153 0.3 1 120 29 29 GLY N N 102.239 0.3 1 121 30 30 ILE H H 7.792 0.020 1 122 30 30 ILE C C 176.494 0.3 1 123 30 30 ILE CA C 60.021 0.3 1 124 30 30 ILE CB C 37.551 0.3 1 125 30 30 ILE N N 121.328 0.3 1 126 31 31 MET H H 9.091 0.020 1 127 31 31 MET C C 174.442 0.3 1 128 31 31 MET CA C 54.959 0.3 1 129 31 31 MET CB C 34.965 0.3 1 130 31 31 MET N N 131.663 0.3 1 131 32 32 ALA H H 8.454 0.020 1 132 32 32 ALA C C 176.324 0.3 1 133 32 32 ALA CA C 51.250 0.3 1 134 32 32 ALA CB C 20.440 0.3 1 135 32 32 ALA N N 126.700 0.3 1 136 33 33 PHE H H 8.233 0.020 1 137 33 33 PHE C C 175.612 0.3 1 138 33 33 PHE CA C 57.569 0.3 1 139 33 33 PHE CB C 39.256 0.3 1 140 33 33 PHE N N 119.213 0.3 1 141 34 34 ASN H H 8.266 0.020 1 142 34 34 ASN C C 175.048 0.3 1 143 34 34 ASN CA C 53.126 0.3 1 144 34 34 ASN CB C 38.891 0.3 1 145 34 34 ASN N N 121.531 0.3 1 146 35 35 GLN H H 9.269 0.020 1 147 35 35 GLN C C 175.516 0.3 1 148 35 35 GLN CA C 56.131 0.3 1 149 35 35 GLN CB C 29.628 0.3 1 150 35 35 GLN N N 121.812 0.3 1 151 36 36 SER H H 8.292 0.020 1 152 36 36 SER C C 173.155 0.3 1 153 36 36 SER CA C 57.223 0.3 1 154 36 36 SER CB C 64.839 0.3 1 155 36 36 SER N N 117.898 0.3 1 156 37 37 TYR H H 8.527 0.020 1 157 37 37 TYR C C 174.665 0.3 1 158 37 37 TYR CA C 57.085 0.3 1 159 37 37 TYR CB C 40.797 0.3 1 160 37 37 TYR N N 119.151 0.3 1 161 38 38 LEU H H 9.497 0.020 1 162 38 38 LEU C C 174.144 0.3 1 163 38 38 LEU CA C 53.706 0.3 1 164 38 38 LEU CB C 42.612 0.3 1 165 38 38 LEU N N 124.956 0.3 1 166 39 39 ASN H H 8.605 0.020 1 167 39 39 ASN C C 174.255 0.3 1 168 39 39 ASN CA C 51.921 0.3 1 169 39 39 ASN CB C 40.687 0.3 1 170 39 39 ASN N N 123.585 0.3 1 171 40 40 LEU H H 8.686 0.020 1 172 40 40 LEU C C 173.442 0.3 1 173 40 40 LEU CA C 51.122 0.3 1 174 40 40 LEU CB C 44.098 0.3 1 175 40 40 LEU N N 121.924 0.3 1 176 42 42 LYS H H 8.633 0.020 1 177 42 42 LYS C C 176.590 0.3 1 178 42 42 LYS CA C 56.744 0.3 1 179 42 42 LYS CB C 33.865 0.3 1 180 42 42 LYS N N 124.659 0.3 1 181 43 43 ASP H H 9.131 0.020 1 182 43 43 ASP C C 174.963 0.3 1 183 43 43 ASP CA C 55.465 0.3 1 184 43 43 ASP CB C 39.311 0.3 1 185 43 43 ASP N N 120.684 0.3 1 186 44 44 SER H H 7.588 0.020 1 187 44 44 SER C C 173.133 0.3 1 188 44 44 SER CA C 57.357 0.3 1 189 44 44 SER CB C 66.215 0.3 1 190 44 44 SER N N 111.490 0.3 1 191 45 45 GLN H H 8.572 0.020 1 192 45 45 GLN C C 174.942 0.3 1 193 45 45 GLN CA C 54.798 0.3 1 194 45 45 GLN CB C 30.729 0.3 1 195 45 45 GLN N N 122.089 0.3 1 196 46 46 LEU H H 8.518 0.020 1 197 46 46 LEU C C 173.165 0.3 1 198 46 46 LEU CA C 53.173 0.3 1 199 46 46 LEU CB C 45.748 0.3 1 200 46 46 LEU N N 123.903 0.3 1 201 47 47 SER H H 8.307 0.020 1 202 47 47 SER C C 176.553 0.3 1 203 47 47 SER CA C 55.225 0.3 1 204 47 47 SER CB C 66.985 0.3 1 205 47 47 SER N N 112.825 0.3 1 206 48 48 TYR H H 9.055 0.020 1 207 48 48 TYR C C 179.706 0.3 1 208 48 48 TYR CA C 63.671 0.3 1 209 48 48 TYR CB C 37.716 0.3 1 210 48 48 TYR N N 119.535 0.3 1 211 49 49 LEU H H 8.179 0.020 1 212 49 49 LEU C C 178.100 0.3 1 213 49 49 LEU CA C 58.475 0.3 1 214 49 49 LEU CB C 41.802 0.3 1 215 49 49 LEU N N 124.642 0.3 1 216 50 50 ASP H H 7.701 0.020 1 217 50 50 ASP CA C 57.303 0.3 1 218 50 50 ASP CB C 41.113 0.3 1 219 50 50 ASP N N 119.378 0.3 1 220 51 51 LEU H H 8.285 0.020 1 221 51 51 LEU C C 178.249 0.3 1 222 51 51 LEU CA C 57.809 0.3 1 223 51 51 LEU CB C 41.857 0.3 1 224 51 51 LEU N N 120.147 0.3 1 225 52 52 GLY H H 8.690 0.020 1 226 52 52 GLY C C 176.058 0.3 1 227 52 52 GLY CA C 47.786 0.3 1 228 52 52 GLY N N 107.717 0.3 1 229 53 53 ASN H H 8.119 0.020 1 230 53 53 ASN C C 179.068 0.3 1 231 53 53 ASN CA C 55.944 0.3 1 232 53 53 ASN CB C 37.142 0.3 1 233 53 53 ASN N N 119.585 0.3 1 234 54 54 LYS H H 7.807 0.020 1 235 54 54 LYS C C 179.000 0.3 1 236 54 54 LYS CA C 58.955 0.3 1 237 54 54 LYS CB C 31.939 0.3 1 238 54 54 LYS N N 122.382 0.3 1 239 55 55 VAL H H 8.443 0.020 1 240 55 55 VAL C C 177.569 0.3 1 241 55 55 VAL CA C 67.002 0.3 1 242 55 55 VAL CB C 30.887 0.3 1 243 55 55 VAL N N 121.155 0.3 1 244 56 56 LYS H H 8.611 0.020 1 245 56 56 LYS C C 179.121 0.3 1 246 56 56 LYS CA C 61.166 0.3 1 247 56 56 LYS CB C 32.269 0.3 1 248 56 56 LYS N N 119.085 0.3 1 249 57 57 ALA H H 7.730 0.020 1 250 57 57 ALA C C 179.080 0.3 1 251 57 57 ALA CA C 55.385 0.3 1 252 57 57 ALA CB C 17.855 0.3 1 253 57 57 ALA N N 123.010 0.3 1 254 58 58 LEU H H 7.772 0.020 1 255 58 58 LEU C C 179.222 0.3 1 256 58 58 LEU CA C 57.809 0.3 1 257 58 58 LEU CB C 42.674 0.3 1 258 58 58 LEU N N 119.638 0.3 1 259 59 59 LEU H H 8.170 0.020 1 260 59 59 LEU C C 179.419 0.3 1 261 59 59 LEU CA C 58.342 0.3 1 262 59 59 LEU CB C 42.170 0.3 1 263 59 59 LEU N N 117.918 0.3 1 264 60 60 TYR H H 7.815 0.020 1 265 60 60 TYR C C 178.090 0.3 1 266 60 60 TYR CA C 61.859 0.3 1 267 60 60 TYR CB C 37.936 0.3 1 268 60 60 TYR N N 120.940 0.3 1 269 61 61 ASP H H 8.944 0.020 1 270 61 61 ASP C C 178.430 0.3 1 271 61 61 ASP CA C 57.623 0.3 1 272 61 61 ASP CB C 40.687 0.3 1 273 61 61 ASP N N 122.122 0.3 1 274 62 62 GLU H H 8.804 0.020 1 275 62 62 GLU C C 178.579 0.3 1 276 62 62 GLU CA C 58.022 0.3 1 277 62 62 GLU CB C 30.949 0.3 1 278 62 62 GLU N N 113.530 0.3 1 279 63 63 ARG H H 6.905 0.020 1 280 63 63 ARG C C 176.484 0.3 1 281 63 63 ARG CA C 52.322 0.3 1 282 63 63 ARG CB C 31.702 0.3 1 283 63 63 ARG N N 112.145 0.3 1 284 64 64 GLY H H 8.016 0.020 1 285 64 64 GLY C C 174.303 0.3 1 286 64 64 GLY CA C 46.432 0.3 1 287 64 64 GLY N N 110.786 0.3 1 288 65 65 VAL H H 7.544 0.020 1 289 65 65 VAL C C 174.154 0.3 1 290 65 65 VAL CA C 63.351 0.3 1 291 65 65 VAL CB C 31.389 0.3 1 292 65 65 VAL N N 121.940 0.3 1 293 66 66 THR H H 7.009 0.020 1 294 66 66 THR C C 173.144 0.3 1 295 66 66 THR CA C 59.674 0.3 1 296 66 66 THR CB C 68.800 0.3 1 297 66 66 THR N N 117.947 0.3 1 298 68 68 GLU H H 8.505 0.020 1 299 68 68 GLU C C 177.813 0.3 1 300 68 68 GLU CA C 59.781 0.3 1 301 68 68 GLU CB C 29.133 0.3 1 302 68 68 GLU N N 118.008 0.3 1 303 69 69 LYS H H 7.567 0.020 1 304 69 69 LYS CA C 58.982 0.3 1 305 69 69 LYS CB C 32.476 0.3 1 306 69 69 LYS N N 119.742 0.3 1 307 70 70 ILE H H 7.792 0.020 1 308 70 70 ILE C C 177.090 0.3 1 309 70 70 ILE CA C 65.536 0.3 1 310 70 70 ILE CB C 37.496 0.3 1 311 70 70 ILE N N 118.622 0.3 1 312 71 71 ARG H H 7.883 0.020 1 313 71 71 ARG C C 177.728 0.3 1 314 71 71 ARG CA C 59.488 0.3 1 315 71 71 ARG CB C 30.068 0.3 1 316 71 71 ARG N N 117.829 0.3 1 317 72 72 ASN H H 7.504 0.020 1 318 72 72 ASN C C 174.878 0.3 1 319 72 72 ASN CA C 52.933 0.3 1 320 72 72 ASN CB C 39.421 0.3 1 321 72 72 ASN N N 113.042 0.3 1 322 73 73 ALA H H 7.433 0.020 1 323 73 73 ALA C C 177.239 0.3 1 324 73 73 ALA CA C 52.695 0.3 1 325 73 73 ALA CB C 17.745 0.3 1 326 73 73 ALA N N 124.308 0.3 1 327 74 74 LYS H H 8.027 0.020 1 328 74 74 LYS C C 177.941 0.3 1 329 74 74 LYS CA C 58.529 0.3 1 330 74 74 LYS CB C 32.104 0.3 1 331 74 74 LYS N N 122.638 0.3 1 332 75 75 SER H H 8.027 0.020 1 333 75 75 SER C C 172.410 0.3 1 334 75 75 SER CA C 57.463 0.3 1 335 75 75 SER CB C 64.509 0.3 1 336 75 75 SER N N 108.665 0.3 1 337 76 76 ALA H H 9.769 0.020 1 338 76 76 ALA C C 172.814 0.3 1 339 76 76 ALA CA C 52.321 0.3 1 340 76 76 ALA CB C 21.156 0.3 1 341 76 76 ALA N N 129.510 0.3 1 342 77 77 VAL H H 8.537 0.020 1 343 77 77 VAL C C 175.292 0.3 1 344 77 77 VAL CA C 58.582 0.3 1 345 77 77 VAL CB C 37.221 0.3 1 346 77 77 VAL N N 117.547 0.3 1 347 78 78 TYR H H 9.069 0.020 1 348 78 78 TYR C C 172.112 0.3 1 349 78 78 TYR CA C 55.891 0.3 1 350 78 78 TYR CB C 42.887 0.3 1 351 78 78 TYR N N 116.297 0.3 1 352 79 79 THR H H 9.353 0.020 1 353 79 79 THR C C 175.654 0.3 1 354 79 79 THR CA C 61.033 0.3 1 355 79 79 THR CB C 70.066 0.3 1 356 79 79 THR N N 117.421 0.3 1 357 80 80 ILE H H 9.451 0.020 1 358 80 80 ILE C C 175.856 0.3 1 359 80 80 ILE CA C 61.090 0.3 1 360 80 80 ILE CB C 41.237 0.3 1 361 80 80 ILE N N 132.423 0.3 1 362 81 81 THR H H 8.513 0.020 1 363 81 81 THR C C 174.176 0.3 1 364 81 81 THR CA C 62.286 0.3 1 365 81 81 THR CB C 68.800 0.3 1 366 81 81 THR N N 122.824 0.3 1 367 82 82 TRP H H 9.109 0.020 1 368 82 82 TRP C C 178.611 0.3 1 369 82 82 TRP CA C 55.438 0.3 1 370 82 82 TRP CB C 30.454 0.3 1 371 82 82 TRP N N 129.960 0.3 1 372 83 83 LYS H H 8.973 0.020 1 373 83 83 LYS C C 177.069 0.3 1 374 83 83 LYS CA C 60.181 0.3 1 375 83 83 LYS CB C 32.379 0.3 1 376 83 83 LYS N N 121.167 0.3 1 377 84 84 ASP H H 8.031 0.020 1 378 84 84 ASP C C 177.249 0.3 1 379 84 84 ASP CA C 53.839 0.3 1 380 84 84 ASP CB C 39.641 0.3 1 381 84 84 ASP N N 116.399 0.3 1 382 85 85 GLY H H 8.533 0.020 1 383 85 85 GLY C C 174.463 0.3 1 384 85 85 GLY CA C 45.181 0.3 1 385 85 85 GLY N N 109.680 0.3 1 386 86 86 SER H H 8.534 0.020 1 387 86 86 SER C C 172.336 0.3 1 388 86 86 SER CA C 59.035 0.3 1 389 86 86 SER CB C 64.674 0.3 1 390 86 86 SER N N 118.581 0.3 1 391 87 87 LYS H H 8.375 0.020 1 392 87 87 LYS C C 177.079 0.3 1 393 87 87 LYS CA C 54.958 0.3 1 394 87 87 LYS CB C 37.661 0.3 1 395 87 87 LYS N N 115.939 0.3 1 396 88 88 LYS H H 8.796 0.020 1 397 88 88 LYS C C 173.527 0.3 1 398 88 88 LYS CA C 55.251 0.3 1 399 88 88 LYS CB C 37.006 0.3 1 400 88 88 LYS N N 122.204 0.3 1 401 89 89 GLU H H 8.935 0.020 1 402 89 89 GLU C C 175.037 0.3 1 403 89 89 GLU CA C 55.918 0.3 1 404 89 89 GLU CB C 31.664 0.3 1 405 89 89 GLU N N 129.663 0.3 1 406 90 90 VAL H H 9.276 0.020 1 407 90 90 VAL C C 173.506 0.3 1 408 90 90 VAL CA C 61.806 0.3 1 409 90 90 VAL CB C 32.836 0.3 1 410 90 90 VAL N N 129.440 0.3 1 411 91 91 ASP H H 8.334 0.020 1 412 91 91 ASP C C 178.345 0.3 1 413 91 91 ASP CA C 53.813 0.3 1 414 91 91 ASP CB C 41.732 0.3 1 415 91 91 ASP N N 125.527 0.3 1 416 92 92 LEU H H 9.344 0.020 1 417 92 92 LEU C C 177.930 0.3 1 418 92 92 LEU CA C 56.370 0.3 1 419 92 92 LEU CB C 43.603 0.3 1 420 92 92 LEU N N 127.849 0.3 1 421 93 93 LYS H H 9.081 0.020 1 422 93 93 LYS C C 176.590 0.3 1 423 93 93 LYS CA C 58.103 0.3 1 424 93 93 LYS CB C 31.499 0.3 1 425 93 93 LYS N N 118.120 0.3 1 426 94 94 LYS H H 7.006 0.020 1 427 94 94 LYS C C 175.292 0.3 1 428 94 94 LYS CB C 34.360 0.3 1 429 94 94 LYS N N 117.947 0.3 1 430 95 95 ASP H H 8.362 0.020 1 431 95 95 ASP C C 175.750 0.3 1 432 95 95 ASP CA C 54.166 0.3 1 433 95 95 ASP CB C 41.072 0.3 1 434 95 95 ASP N N 121.754 0.3 1 435 96 96 SER H H 7.721 0.020 1 436 96 96 SER C C 173.506 0.3 1 437 96 96 SER CB C 63.959 0.3 1 438 96 96 SER N N 114.819 0.3 1 439 97 97 TYR H H 8.301 0.020 1 440 97 97 TYR C C 176.037 0.3 1 441 97 97 TYR CA C 57.359 0.3 1 442 97 97 TYR CB C 39.614 0.3 1 443 97 97 TYR N N 121.758 0.3 1 444 98 98 THR H H 8.056 0.020 1 445 98 98 THR C C 174.112 0.3 1 446 98 98 THR CA C 62.206 0.3 1 447 98 98 THR CB C 69.626 0.3 1 448 98 98 THR N N 115.068 0.3 1 449 99 99 ALA H H 8.455 0.020 1 450 99 99 ALA C C 177.207 0.3 1 451 99 99 ALA CA C 52.507 0.3 1 452 99 99 ALA CB C 19.285 0.3 1 453 99 99 ALA N N 125.626 0.3 1 454 100 100 ASN H H 8.085 0.020 1 455 100 100 ASN C C 174.357 0.3 1 456 100 100 ASN CA C 54.079 0.3 1 457 100 100 ASN CB C 39.201 0.3 1 458 100 100 ASN N N 117.382 0.3 1 459 101 101 LEU H H 8.355 0.020 1 460 101 101 LEU C C 176.888 0.3 1 461 101 101 LEU CB C 44.275 0.3 1 462 101 101 LEU N N 121.655 0.3 1 463 102 102 PHE H H 8.461 0.020 1 464 102 102 PHE C C 173.314 0.3 1 465 102 102 PHE CA C 55.065 0.3 1 466 102 102 PHE CB C 41.842 0.3 1 467 102 102 PHE N N 117.357 0.3 1 468 103 103 ASP H H 8.550 0.020 1 469 103 103 ASP C C 178.451 0.3 1 470 103 103 ASP CA C 53.706 0.3 1 471 103 103 ASP CB C 41.457 0.3 1 472 103 103 ASP N N 119.192 0.3 1 473 104 104 SER H H 9.350 0.020 1 474 104 104 SER C C 175.925 0.3 1 475 104 104 SER CA C 61.699 0.3 1 476 104 104 SER CB C 62.749 0.3 1 477 104 104 SER N N 125.684 0.3 1 478 105 105 ASN H H 8.804 0.020 1 479 105 105 ASN C C 176.356 0.3 1 480 105 105 ASN CA C 54.292 0.3 1 481 105 105 ASN CB C 37.942 0.3 1 482 105 105 ASN N N 119.184 0.3 1 483 106 106 SER H H 8.041 0.020 1 484 106 106 SER C C 174.048 0.3 1 485 106 106 SER CA C 59.941 0.3 1 486 106 106 SER CB C 64.784 0.3 1 487 106 106 SER N N 112.599 0.3 1 488 107 107 ILE H H 7.525 0.020 1 489 107 107 ILE C C 174.325 0.3 1 490 107 107 ILE CA C 63.431 0.3 1 491 107 107 ILE CB C 38.926 0.3 1 492 107 107 ILE N N 122.300 0.3 1 493 108 108 LYS H H 9.272 0.020 1 494 108 108 LYS C C 175.548 0.3 1 495 108 108 LYS CA C 57.250 0.3 1 496 108 108 LYS CB C 35.075 0.3 1 497 108 108 LYS N N 128.336 0.3 1 498 109 109 GLN H H 7.705 0.020 1 499 109 109 GLN C C 173.091 0.3 1 500 109 109 GLN CA C 55.678 0.3 1 501 109 109 GLN CB C 31.334 0.3 1 502 109 109 GLN N N 114.819 0.3 1 503 110 110 ILE H H 7.926 0.020 1 504 110 110 ILE C C 173.612 0.3 1 505 110 110 ILE CA C 59.835 0.3 1 506 110 110 ILE CB C 41.512 0.3 1 507 110 110 ILE N N 120.655 0.3 1 508 111 111 ASP H H 8.630 0.020 1 509 111 111 ASP C C 175.154 0.3 1 510 111 111 ASP CA C 53.546 0.3 1 511 111 111 ASP CB C 44.098 0.3 1 512 111 111 ASP N N 125.002 0.3 1 513 112 112 ILE H H 9.148 0.020 1 514 112 112 ILE C C 174.931 0.3 1 515 112 112 ILE CA C 61.992 0.3 1 516 112 112 ILE CB C 39.256 0.3 1 517 112 112 ILE N N 127.527 0.3 1 518 113 113 ASN H H 9.445 0.020 1 519 113 113 ASN C C 174.048 0.3 1 520 113 113 ASN CA C 53.386 0.3 1 521 113 113 ASN CB C 42.117 0.3 1 522 113 113 ASN N N 129.898 0.3 1 523 114 114 VAL H H 8.327 0.020 1 524 114 114 VAL C C 176.239 0.3 1 525 114 114 VAL CA C 56.797 0.3 1 526 114 114 VAL CB C 30.233 0.3 1 527 114 114 VAL N N 121.101 0.3 1 528 115 115 LYS H H 8.176 0.020 1 529 115 115 LYS C C 175.356 0.3 1 530 115 115 LYS CA C 62.525 0.3 1 531 115 115 LYS CB C 32.709 0.3 1 532 115 115 LYS N N 121.452 0.3 1 533 116 116 THR H H 8.387 0.020 1 534 116 116 THR CA C 58.316 0.3 1 535 116 116 THR CB C 63.864 0.3 1 536 116 116 THR N N 119.589 0.3 1 537 117 117 LYS H H 8.506 0.020 1 538 117 117 LYS C C 174.942 0.3 1 539 117 117 LYS CA C 53.413 0.3 1 540 117 117 LYS CB C 38.816 0.3 1 541 117 117 LYS N N 120.878 0.3 1 stop_ save_