data_30064 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Excalibur domain of CbpL ; _BMRB_accession_number 30064 _BMRB_flat_file_name bmr30064.str _Entry_type original _Submission_date 2016-04-08 _Accession_date 2016-04-08 _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 Pantoja-Uceda D. . . 2 Trevino M. A. . 3 Bruix M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "13C chemical shifts" 165 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-09 original BMRB . stop_ _Original_release_date 2016-12-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27917891 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gutierrez-Fernandez J. . . 2 Saleh M. . . 3 Alcorlo M. . . 4 Gomez-Mejia A. . . 5 Pantoja-Uceda D. . . 6 Trevino M. A. . 7 Voss F. . . 8 Abdullah M. R. . 9 Galan-Bartual S. . . 10 Seinen J. . . 11 Sanchez-Murcia P. A. . 12 Gago F. . . 13 Bruix M. . . 14 Hammerschmidt S. . . 15 Hermoso J. A. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38094 _Page_last 38094 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Choline binding protein (E.C.3.2.1.96)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'CALCIUM ION' $entity_CA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5145.461 _Mol_thiol_state . _Details ; The first three residues GAS correspond to the tag used in the production . The first residue of the protein is the first E in the sequence with the number 24 ; ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GASEENIHFSSCKEAWANGY SDIHEGEPGYSAKLDRDHDG VACELKN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 24 GLY 2 25 ALA 3 26 SER 4 27 GLU 5 28 GLU 6 29 ASN 7 30 ILE 8 31 HIS 9 32 PHE 10 33 SER 11 34 SER 12 35 CYS 13 36 LYS 14 37 GLU 15 38 ALA 16 39 TRP 17 40 ALA 18 41 ASN 19 42 GLY 20 43 TYR 21 44 SER 22 45 ASP 23 46 ILE 24 47 HIS 25 48 GLU 26 49 GLY 27 50 GLU 28 51 PRO 29 52 GLY 30 53 TYR 31 54 SER 32 55 ALA 33 56 LYS 34 57 LEU 35 58 ASP 36 59 ARG 37 60 ASP 38 61 HIS 39 62 ASP 40 63 GLY 41 64 VAL 42 65 ALA 43 66 CYS 44 67 GLU 45 68 LEU 46 69 LYS 47 70 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae 'lytB_2, ERS020147_00413' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pETTEV28 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' CaCl2 3 mM 'natural abundance' DSS 1 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' CaCl2 3 mM 'natural abundance' DSS 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRView _Version 5.0.20 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equiped with cryoprobe TCI' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCOi_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOi' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCAi_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCAi' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HC(C)H-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(NCOCA)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(NCOCA)NH' _Sample_label $sample_1 save_ save_3D_(H)N(COCA)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)N(COCA)NH' _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 pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCO' '3D HNCOi' '3D HNCACB' '3D CBCA(CO)NH' '3D HC(C)H-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 24 1 GLY HA2 H 3.232 0.037 2 2 24 1 GLY HA3 H 3.871 0.025 2 3 24 1 GLY CA C 43.289 0.059 1 4 25 2 ALA H H 8.600 0.009 1 5 25 2 ALA HA H 4.339 0.036 1 6 25 2 ALA HB H 1.372 0.029 1 7 25 2 ALA C C 178.025 0.000 1 8 25 2 ALA CA C 52.861 0.084 1 9 25 2 ALA CB C 19.197 0.056 1 10 25 2 ALA N N 124.286 0.066 1 11 26 3 SER H H 8.416 0.020 1 12 26 3 SER HA H 4.374 0.031 1 13 26 3 SER HB2 H 3.811 0.008 2 14 26 3 SER HB3 H 3.852 0.006 2 15 26 3 SER C C 174.832 0.000 1 16 26 3 SER CA C 58.709 0.093 1 17 26 3 SER CB C 63.693 0.110 1 18 26 3 SER N N 115.189 0.054 1 19 27 4 GLU H H 8.366 0.012 1 20 27 4 GLU HA H 4.277 0.034 1 21 27 4 GLU HB2 H 1.934 0.039 2 22 27 4 GLU HB3 H 2.055 0.027 2 23 27 4 GLU HG2 H 2.304 0.021 2 24 27 4 GLU HG3 H 2.304 0.021 2 25 27 4 GLU C C 176.393 0.000 1 26 27 4 GLU CA C 56.749 0.096 1 27 27 4 GLU CB C 29.675 0.093 1 28 27 4 GLU CG C 35.425 0.090 1 29 27 4 GLU N N 122.385 0.038 1 30 28 5 GLU H H 8.206 0.012 1 31 28 5 GLU HA H 4.217 0.037 1 32 28 5 GLU HB2 H 1.888 0.033 2 33 28 5 GLU HB3 H 2.008 0.030 2 34 28 5 GLU HG2 H 2.275 0.020 2 35 28 5 GLU HG3 H 2.275 0.020 2 36 28 5 GLU C C 175.994 0.000 1 37 28 5 GLU CA C 56.694 0.107 1 38 28 5 GLU CB C 29.800 0.076 1 39 28 5 GLU CG C 35.246 0.106 1 40 28 5 GLU N N 120.797 0.009 1 41 29 6 ASN H H 8.263 0.006 1 42 29 6 ASN HA H 4.621 0.042 1 43 29 6 ASN HB2 H 2.625 0.036 2 44 29 6 ASN HB3 H 2.733 0.045 2 45 29 6 ASN HD21 H 6.831 0.006 2 46 29 6 ASN HD22 H 7.499 0.004 2 47 29 6 ASN C C 174.304 0.000 1 48 29 6 ASN CA C 52.974 0.036 1 49 29 6 ASN CB C 38.698 0.177 1 50 29 6 ASN N N 119.797 0.010 1 51 29 6 ASN ND2 N 113.001 0.002 1 52 30 7 ILE H H 7.650 0.010 1 53 30 7 ILE HA H 3.756 0.036 1 54 30 7 ILE HB H 1.365 0.037 1 55 30 7 ILE HG12 H 0.753 0.037 1 56 30 7 ILE HG13 H 1.077 0.041 1 57 30 7 ILE HG2 H 0.184 0.035 1 58 30 7 ILE HD1 H 0.602 0.036 1 59 30 7 ILE C C 173.952 0.000 1 60 30 7 ILE CA C 60.502 0.077 1 61 30 7 ILE CB C 38.426 0.113 1 62 30 7 ILE CG1 C 26.987 0.030 1 63 30 7 ILE CG2 C 16.938 0.075 1 64 30 7 ILE CD1 C 12.427 0.046 1 65 30 7 ILE N N 121.488 0.034 1 66 31 8 HIS H H 7.679 0.005 1 67 31 8 HIS HA H 4.383 0.037 1 68 31 8 HIS HB2 H 2.827 0.034 2 69 31 8 HIS HB3 H 2.920 0.040 2 70 31 8 HIS HD2 H 7.031 0.003 1 71 31 8 HIS HE1 H 8.445 0.002 1 72 31 8 HIS C C 172.297 0.000 1 73 31 8 HIS CA C 54.005 0.108 1 74 31 8 HIS CB C 30.066 0.079 1 75 31 8 HIS N N 122.042 0.017 1 76 32 9 PHE H H 8.330 0.009 1 77 32 9 PHE HA H 4.924 0.038 1 78 32 9 PHE HB2 H 2.366 0.031 2 79 32 9 PHE HB3 H 3.126 0.035 2 80 32 9 PHE HD1 H 6.859 0.004 3 81 32 9 PHE HD2 H 6.859 0.004 3 82 32 9 PHE HE1 H 6.628 0.003 3 83 32 9 PHE HE2 H 6.628 0.003 3 84 32 9 PHE HZ H 6.237 0.004 1 85 32 9 PHE C C 175.501 0.000 1 86 32 9 PHE CA C 55.693 0.139 1 87 32 9 PHE CB C 41.476 0.267 1 88 32 9 PHE N N 121.506 0.019 1 89 33 10 SER H H 9.300 0.031 1 90 33 10 SER HA H 4.299 0.037 1 91 33 10 SER HB2 H 3.912 0.026 2 92 33 10 SER HB3 H 3.912 0.026 2 93 33 10 SER C C 173.671 0.000 1 94 33 10 SER CA C 59.356 0.078 1 95 33 10 SER CB C 63.851 0.043 1 96 33 10 SER N N 117.039 0.031 1 97 34 11 SER H H 7.460 0.009 1 98 34 11 SER HA H 4.458 0.042 1 99 34 11 SER HB2 H 3.893 0.029 2 100 34 11 SER HB3 H 4.027 0.021 2 101 34 11 SER C C 174.316 0.000 1 102 34 11 SER CA C 56.813 0.040 1 103 34 11 SER CB C 65.893 0.237 1 104 34 11 SER N N 111.899 0.077 1 105 35 12 CYS H H 9.214 0.008 1 106 35 12 CYS HA H 4.205 0.049 1 107 35 12 CYS HB2 H 1.066 0.026 2 108 35 12 CYS HB3 H 2.122 0.035 2 109 35 12 CYS C C 174.997 0.000 1 110 35 12 CYS CA C 55.452 0.096 1 111 35 12 CYS CB C 33.316 0.071 1 112 35 12 CYS N N 120.136 0.149 1 113 36 13 LYS H H 7.893 0.006 1 114 36 13 LYS HA H 3.975 0.037 1 115 36 13 LYS HB2 H 1.771 0.033 2 116 36 13 LYS HB3 H 1.771 0.033 2 117 36 13 LYS HG2 H 1.440 0.027 2 118 36 13 LYS HG3 H 1.558 0.041 2 119 36 13 LYS HD2 H 1.702 0.032 2 120 36 13 LYS HD3 H 1.702 0.032 2 121 36 13 LYS HE2 H 3.000 0.038 2 122 36 13 LYS HE3 H 3.000 0.038 2 123 36 13 LYS C C 179.222 0.000 1 124 36 13 LYS CA C 60.221 0.123 1 125 36 13 LYS CB C 31.942 0.064 1 126 36 13 LYS CG C 25.015 0.073 1 127 36 13 LYS CD C 29.122 0.129 1 128 36 13 LYS CE C 41.991 0.049 1 129 36 13 LYS N N 120.690 0.071 1 130 37 14 GLU H H 7.397 0.006 1 131 37 14 GLU HA H 4.030 0.034 1 132 37 14 GLU HB2 H 2.046 0.030 2 133 37 14 GLU HB3 H 2.192 0.033 2 134 37 14 GLU HG2 H 2.263 0.031 2 135 37 14 GLU HG3 H 2.376 0.028 2 136 37 14 GLU C C 178.142 0.000 1 137 37 14 GLU CA C 58.824 0.118 1 138 37 14 GLU CB C 30.211 0.153 1 139 37 14 GLU CG C 36.263 0.087 1 140 37 14 GLU N N 119.946 0.002 1 141 38 15 ALA H H 7.050 0.005 1 142 38 15 ALA HA H 2.409 0.032 1 143 38 15 ALA HB H 0.720 0.035 1 144 38 15 ALA C C 180.184 0.000 1 145 38 15 ALA CA C 55.656 0.057 1 146 38 15 ALA CB C 17.537 0.085 1 147 38 15 ALA N N 123.887 0.050 1 148 39 16 TRP H H 8.833 0.007 1 149 39 16 TRP HA H 4.712 0.039 1 150 39 16 TRP HB2 H 3.112 0.030 2 151 39 16 TRP HB3 H 3.283 0.033 2 152 39 16 TRP HD1 H 7.740 0.002 1 153 39 16 TRP HE1 H 9.478 0.003 4 154 39 16 TRP HE3 H 7.411 0.003 4 155 39 16 TRP HZ2 H 7.192 0.008 4 156 39 16 TRP HZ3 H 6.986 0.002 4 157 39 16 TRP HH2 H 7.120 0.006 1 158 39 16 TRP C C 181.428 0.000 1 159 39 16 TRP CA C 58.288 0.135 1 160 39 16 TRP CB C 28.353 0.050 1 161 39 16 TRP N N 119.842 0.017 1 162 39 16 TRP NE1 N 126.423 0.000 1 163 40 17 ALA H H 8.012 0.011 1 164 40 17 ALA HA H 4.220 0.036 1 165 40 17 ALA HB H 1.557 0.037 1 166 40 17 ALA C C 178.541 0.000 1 167 40 17 ALA CA C 54.616 0.068 1 168 40 17 ALA CB C 18.031 0.048 1 169 40 17 ALA N N 122.387 0.047 1 170 41 18 ASN H H 7.579 0.010 1 171 41 18 ASN HA H 4.852 0.040 1 172 41 18 ASN HB2 H 2.738 0.036 2 173 41 18 ASN HB3 H 3.229 0.036 2 174 41 18 ASN HD21 H 7.394 0.008 2 175 41 18 ASN HD22 H 7.756 0.005 2 176 41 18 ASN C C 174.316 0.000 1 177 41 18 ASN CA C 53.740 0.152 1 178 41 18 ASN CB C 41.003 0.136 1 179 41 18 ASN N N 115.100 0.001 1 180 41 18 ASN ND2 N 115.928 0.002 1 181 42 19 GLY H H 7.913 0.010 1 182 42 19 GLY HA2 H 3.714 0.038 2 183 42 19 GLY HA3 H 4.080 0.039 2 184 42 19 GLY C C 174.046 0.000 1 185 42 19 GLY CA C 46.002 0.048 1 186 42 19 GLY N N 107.010 0.083 1 187 43 20 TYR H H 8.349 0.008 1 188 43 20 TYR HA H 4.677 0.022 1 189 43 20 TYR HB2 H 2.506 0.029 2 190 43 20 TYR HB3 H 2.506 0.029 2 191 43 20 TYR HD1 H 7.024 0.002 3 192 43 20 TYR HD2 H 7.024 0.002 3 193 43 20 TYR HE1 H 6.834 0.002 3 194 43 20 TYR HE2 H 6.834 0.002 3 195 43 20 TYR C C 173.706 0.000 1 196 43 20 TYR CA C 57.379 0.075 1 197 43 20 TYR CB C 40.152 0.036 1 198 43 20 TYR N N 122.311 0.078 1 199 44 21 SER H H 7.942 0.006 1 200 44 21 SER HA H 4.470 0.038 1 201 44 21 SER HB2 H 3.995 0.037 2 202 44 21 SER HB3 H 3.995 0.037 2 203 44 21 SER C C 171.992 0.000 1 204 44 21 SER CA C 57.739 0.053 1 205 44 21 SER CB C 65.629 0.040 1 206 44 21 SER N N 110.543 0.014 1 207 45 22 ASP H H 8.127 0.014 1 208 45 22 ASP HA H 3.709 0.034 1 209 45 22 ASP HB2 H 2.654 0.012 2 210 45 22 ASP HB3 H 2.781 0.024 2 211 45 22 ASP C C 174.680 0.000 1 212 45 22 ASP CA C 55.742 0.033 1 213 45 22 ASP CB C 39.194 0.090 1 214 45 22 ASP N N 119.298 0.006 1 215 46 23 ILE H H 8.377 0.008 1 216 46 23 ILE HA H 3.993 0.039 1 217 46 23 ILE HB H 1.670 0.036 1 218 46 23 ILE HG12 H 1.090 0.036 2 219 46 23 ILE HG13 H 1.358 0.034 2 220 46 23 ILE HG2 H 0.995 0.039 1 221 46 23 ILE HD1 H 0.650 0.035 1 222 46 23 ILE C C 177.097 0.000 1 223 46 23 ILE CA C 61.981 0.070 1 224 46 23 ILE CB C 40.542 0.079 1 225 46 23 ILE CG1 C 26.732 0.062 1 226 46 23 ILE CG2 C 18.614 0.128 1 227 46 23 ILE CD1 C 14.154 0.070 1 228 46 23 ILE N N 118.575 0.044 1 229 47 24 HIS H H 9.383 0.035 1 230 47 24 HIS HA H 4.942 0.042 1 231 47 24 HIS HB2 H 2.977 0.037 2 232 47 24 HIS HB3 H 3.264 0.037 2 233 47 24 HIS HD2 H 7.477 0.001 1 234 47 24 HIS HE1 H 8.602 0.003 1 235 47 24 HIS C C 174.375 0.000 1 236 47 24 HIS CA C 56.218 0.049 1 237 47 24 HIS CB C 29.067 0.075 1 238 47 24 HIS N N 128.636 0.030 1 239 48 25 GLU H H 7.787 0.005 1 240 48 25 GLU HA H 2.496 0.033 1 241 48 25 GLU HB2 H 1.144 0.036 2 242 48 25 GLU HB3 H 1.534 0.031 2 243 48 25 GLU HG2 H 1.895 0.024 2 244 48 25 GLU HG3 H 1.895 0.024 2 245 48 25 GLU C C 176.487 0.000 1 246 48 25 GLU CA C 58.066 0.100 1 247 48 25 GLU CB C 28.428 0.090 1 248 48 25 GLU CG C 34.504 0.084 1 249 48 25 GLU N N 122.093 0.016 1 250 49 26 GLY H H 8.145 0.007 1 251 49 26 GLY HA2 H 3.605 0.038 2 252 49 26 GLY HA3 H 4.245 0.039 2 253 49 26 GLY C C 174.293 0.000 1 254 49 26 GLY CA C 44.997 0.035 1 255 49 26 GLY N N 114.595 0.016 1 256 50 27 GLU H H 8.154 0.020 1 257 50 27 GLU HA H 4.781 0.032 1 258 50 27 GLU HB2 H 2.209 0.028 2 259 50 27 GLU HB3 H 2.465 0.041 2 260 50 27 GLU HG2 H 2.375 0.026 2 261 50 27 GLU HG3 H 2.324 0.064 2 262 50 27 GLU CA C 53.930 0.101 1 263 50 27 GLU CB C 28.395 0.106 1 264 50 27 GLU CG C 36.402 0.009 1 265 50 27 GLU N N 120.694 0.023 1 266 51 28 PRO HA H 4.283 0.035 1 267 51 28 PRO HB2 H 1.947 0.059 2 268 51 28 PRO HB3 H 2.355 0.032 2 269 51 28 PRO HG2 H 2.046 0.034 2 270 51 28 PRO HG3 H 2.243 0.040 2 271 51 28 PRO HD2 H 3.958 0.049 2 272 51 28 PRO HD3 H 3.786 0.037 2 273 51 28 PRO C C 176.170 0.000 1 274 51 28 PRO CA C 64.191 0.120 1 275 51 28 PRO CB C 32.043 0.035 1 276 51 28 PRO CG C 27.892 0.029 1 277 51 28 PRO CD C 50.769 0.067 1 278 52 29 GLY H H 8.484 0.010 1 279 52 29 GLY HA2 H 3.217 0.038 2 280 52 29 GLY HA3 H 4.077 0.038 2 281 52 29 GLY C C 174.692 0.000 1 282 52 29 GLY CA C 44.786 0.133 1 283 52 29 GLY N N 109.195 0.054 1 284 53 30 TYR H H 7.680 0.012 1 285 53 30 TYR HA H 3.438 0.038 1 286 53 30 TYR HB2 H 2.940 0.035 2 287 53 30 TYR HB3 H 3.009 0.046 2 288 53 30 TYR HD1 H 6.942 0.002 3 289 53 30 TYR HD2 H 6.942 0.002 3 290 53 30 TYR CA C 62.172 0.123 1 291 53 30 TYR CB C 37.987 0.032 1 292 53 30 TYR N N 120.719 0.078 1 293 54 31 SER H H 5.349 0.007 1 294 54 31 SER HA H 4.300 0.012 1 295 54 31 SER HB2 H 3.347 0.004 2 296 54 31 SER HB3 H 3.838 0.004 2 297 54 31 SER C C 174.140 0.000 1 298 54 31 SER CA C 56.419 0.044 1 299 54 31 SER CB C 65.311 0.027 1 300 54 31 SER N N 119.057 0.021 1 301 55 32 ALA H H 9.037 0.011 1 302 55 32 ALA HA H 4.030 0.039 1 303 55 32 ALA HB H 1.529 0.038 1 304 55 32 ALA C C 180.125 0.000 1 305 55 32 ALA CA C 55.025 0.090 1 306 55 32 ALA CB C 18.121 0.160 1 307 55 32 ALA N N 129.807 0.029 1 308 56 33 LYS H H 7.841 0.012 1 309 56 33 LYS HA H 3.996 0.035 1 310 56 33 LYS HB2 H 1.709 0.033 2 311 56 33 LYS HB3 H 1.709 0.033 2 312 56 33 LYS HG2 H 1.362 0.042 2 313 56 33 LYS HG3 H 1.362 0.042 2 314 56 33 LYS HD2 H 1.615 0.032 2 315 56 33 LYS HD3 H 1.615 0.032 2 316 56 33 LYS HE2 H 2.956 0.032 2 317 56 33 LYS HE3 H 2.956 0.032 2 318 56 33 LYS C C 177.403 0.000 1 319 56 33 LYS CA C 58.189 0.030 1 320 56 33 LYS CB C 32.146 0.075 1 321 56 33 LYS CG C 24.808 0.080 1 322 56 33 LYS CD C 29.032 0.077 1 323 56 33 LYS CE C 42.197 0.098 1 324 56 33 LYS N N 115.889 0.046 1 325 57 34 LEU H H 6.918 0.007 1 326 57 34 LEU HA H 4.208 0.042 1 327 57 34 LEU HB2 H 1.348 0.029 2 328 57 34 LEU HB3 H 1.749 0.042 2 329 57 34 LEU HG H 1.336 0.051 1 330 57 34 LEU HD1 H 0.496 0.034 2 331 57 34 LEU HD2 H 0.654 0.033 2 332 57 34 LEU C C 175.619 0.000 1 333 57 34 LEU CA C 54.384 0.078 1 334 57 34 LEU CB C 41.347 0.068 1 335 57 34 LEU CG C 26.454 0.083 1 336 57 34 LEU CD1 C 25.239 0.106 1 337 57 34 LEU CD2 C 21.308 0.066 1 338 57 34 LEU N N 116.062 0.032 1 339 58 35 ASP H H 7.187 0.008 1 340 58 35 ASP HA H 5.194 0.060 1 341 58 35 ASP HB2 H 2.079 0.035 2 342 58 35 ASP HB3 H 3.088 0.041 2 343 58 35 ASP C C 176.264 0.000 1 344 58 35 ASP CA C 51.287 0.089 1 345 58 35 ASP CB C 40.197 0.056 1 346 58 35 ASP N N 121.031 0.031 1 347 59 36 ARG H H 7.878 0.018 1 348 59 36 ARG HA H 3.898 0.040 1 349 59 36 ARG HB2 H 1.851 0.034 2 350 59 36 ARG HB3 H 1.851 0.034 2 351 59 36 ARG HG2 H 1.694 0.033 2 352 59 36 ARG HG3 H 1.694 0.033 2 353 59 36 ARG HD2 H 3.237 0.032 2 354 59 36 ARG HD3 H 3.237 0.032 2 355 59 36 ARG HE H 7.177 0.003 1 356 59 36 ARG C C 176.605 0.000 1 357 59 36 ARG CA C 59.173 0.085 1 358 59 36 ARG CB C 29.988 0.055 1 359 59 36 ARG CG C 27.204 0.127 1 360 59 36 ARG CD C 43.161 0.088 1 361 59 36 ARG N N 122.200 0.001 1 362 60 37 ASP H H 7.997 0.004 1 363 60 37 ASP HA H 4.456 0.035 1 364 60 37 ASP HB2 H 2.497 0.031 1 365 60 37 ASP HB3 H 2.942 0.037 1 366 60 37 ASP C C 175.466 0.000 1 367 60 37 ASP CA C 52.081 0.105 1 368 60 37 ASP CB C 38.880 0.043 1 369 60 37 ASP N N 113.599 0.003 1 370 61 38 HIS H H 7.563 0.003 1 371 61 38 HIS HA H 4.253 0.035 1 372 61 38 HIS HB2 H 3.322 0.032 2 373 61 38 HIS HB3 H 3.382 0.038 2 374 61 38 HIS HD2 H 7.198 0.002 1 375 61 38 HIS HE1 H 8.498 0.002 1 376 61 38 HIS C C 174.152 0.000 1 377 61 38 HIS CA C 55.947 0.071 1 378 61 38 HIS CB C 26.400 0.073 1 379 61 38 HIS N N 115.599 0.003 1 380 62 39 ASP H H 8.398 0.005 1 381 62 39 ASP HA H 4.714 0.006 1 382 62 39 ASP HB2 H 2.390 0.009 2 383 62 39 ASP HB3 H 3.029 0.003 2 384 62 39 ASP C C 177.356 0.000 1 385 62 39 ASP CA C 52.986 0.026 1 386 62 39 ASP CB C 40.903 0.043 1 387 62 39 ASP N N 117.996 0.014 1 388 63 40 GLY H H 9.781 0.007 1 389 63 40 GLY HA2 H 3.429 0.036 2 390 63 40 GLY HA3 H 4.234 0.037 2 391 63 40 GLY C C 173.225 0.000 1 392 63 40 GLY CA C 45.319 0.139 1 393 63 40 GLY N N 111.703 0.055 1 394 64 41 VAL H H 7.770 0.006 1 395 64 41 VAL HA H 4.568 0.042 1 396 64 41 VAL HB H 1.870 0.036 1 397 64 41 VAL HG1 H 0.384 0.033 2 398 64 41 VAL HG2 H 0.504 0.033 2 399 64 41 VAL C C 174.727 0.000 1 400 64 41 VAL CA C 60.952 0.090 1 401 64 41 VAL CB C 33.100 0.131 1 402 64 41 VAL CG1 C 20.380 0.138 1 403 64 41 VAL CG2 C 21.585 0.072 1 404 64 41 VAL N N 120.691 0.028 1 405 65 42 ALA H H 10.303 0.028 1 406 65 42 ALA HA H 4.739 0.039 1 407 65 42 ALA HB H 1.252 0.035 1 408 65 42 ALA C C 176.440 0.000 1 409 65 42 ALA CA C 50.455 0.059 1 410 65 42 ALA CB C 21.616 0.034 1 411 65 42 ALA N N 131.863 0.070 1 412 66 43 CYS H H 8.587 0.013 1 413 66 43 CYS HA H 4.737 0.034 1 414 66 43 CYS HB2 H 2.672 0.026 2 415 66 43 CYS HB3 H 2.983 0.024 2 416 66 43 CYS C C 176.875 0.000 1 417 66 43 CYS CA C 53.021 0.076 1 418 66 43 CYS CB C 31.308 0.019 1 419 66 43 CYS N N 115.105 0.044 1 420 67 44 GLU H H 9.568 0.006 1 421 67 44 GLU HA H 4.409 0.032 1 422 67 44 GLU HB2 H 2.207 0.001 2 423 67 44 GLU HB3 H 2.005 0.005 2 424 67 44 GLU HG2 H 2.311 0.005 2 425 67 44 GLU HG3 H 2.425 0.001 2 426 67 44 GLU C C 176.851 0.000 1 427 67 44 GLU CA C 57.511 0.045 1 428 67 44 GLU CB C 29.621 0.022 1 429 67 44 GLU CG C 36.423 0.037 1 430 67 44 GLU N N 124.654 0.051 1 431 68 45 LEU H H 8.748 0.050 1 432 68 45 LEU HA H 4.137 0.036 1 433 68 45 LEU HB2 H 1.381 0.042 2 434 68 45 LEU HB3 H 1.468 0.044 2 435 68 45 LEU HG H 1.322 0.038 1 436 68 45 LEU HD1 H 0.201 0.035 2 437 68 45 LEU HD2 H 0.438 0.034 2 438 68 45 LEU C C 177.097 0.000 1 439 68 45 LEU CA C 55.542 0.097 1 440 68 45 LEU CB C 42.955 0.090 1 441 68 45 LEU CG C 26.736 0.097 1 442 68 45 LEU CD1 C 23.160 0.057 1 443 68 45 LEU CD2 C 24.008 0.067 1 444 68 45 LEU N N 124.460 0.023 1 445 69 46 LYS H H 8.260 0.023 1 446 69 46 LYS HA H 4.285 0.036 1 447 69 46 LYS HB2 H 1.679 0.000 2 448 69 46 LYS HB3 H 1.815 0.024 2 449 69 46 LYS HG2 H 1.313 0.029 2 450 69 46 LYS HG3 H 1.313 0.029 2 451 69 46 LYS HD2 H 1.626 0.035 2 452 69 46 LYS HD3 H 1.626 0.035 2 453 69 46 LYS HE2 H 2.934 0.042 2 454 69 46 LYS HE3 H 2.934 0.042 2 455 69 46 LYS C C 175.161 0.000 1 456 69 46 LYS CA C 55.991 0.051 1 457 69 46 LYS CB C 33.008 0.053 1 458 69 46 LYS CG C 24.366 0.075 1 459 69 46 LYS CD C 28.985 0.068 1 460 69 46 LYS CE C 42.021 0.038 1 461 69 46 LYS N N 122.600 0.002 1 462 70 47 ASN H H 7.967 0.007 1 463 70 47 ASN HA H 4.400 0.041 1 464 70 47 ASN HB2 H 2.586 0.030 2 465 70 47 ASN HB3 H 2.685 0.033 2 466 70 47 ASN HD21 H 6.729 0.005 2 467 70 47 ASN HD22 H 7.436 0.007 2 468 70 47 ASN CA C 54.629 0.104 1 469 70 47 ASN CB C 40.240 0.061 1 470 70 47 ASN N N 125.702 0.008 1 471 70 47 ASN ND2 N 113.336 0.034 1 stop_ save_