data_34477 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Major subunit ComGC from S. sanguinis Com pseudopili ; _BMRB_accession_number 34477 _BMRB_flat_file_name bmr34477.str _Entry_type original _Submission_date 2020-01-14 _Accession_date 2020-01-14 _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 Sheppard D. . . 2 Berry J. L. . 3 Matthews S. J. . 4 Pelicic V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 285 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-15 update BMRB 'update entry citation' 2020-04-13 original author 'original release' stop_ _Original_release_date 2020-04-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The major subunit of widespread competence pseudopili exhibits a novel and conserved type IV pilin fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32273343 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sheppard D. . . 2 Berry J. L. . 3 Denise R. . . 4 Rocha E. P.C. . 5 Matthews S. J. . 6 Pelicic V. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 295 _Journal_issue 19 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6594 _Page_last 6604 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Competence pilin-like protein ComGC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 7733.478 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; NLTKQKDAVSDTGTAAVVKV VESQAELYELKNTNEKASLS KLVSSGNISQKQADSYKAYY GKHSGETQTVAN ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 LEU 3 THR 4 LYS 5 GLN 6 LYS 7 ASP 8 ALA 9 VAL 10 SER 11 ASP 12 THR 13 GLY 14 THR 15 ALA 16 ALA 17 VAL 18 VAL 19 LYS 20 VAL 21 VAL 22 GLU 23 SER 24 GLN 25 ALA 26 GLU 27 LEU 28 TYR 29 GLU 30 LEU 31 LYS 32 ASN 33 THR 34 ASN 35 GLU 36 LYS 37 ALA 38 SER 39 LEU 40 SER 41 LYS 42 LEU 43 VAL 44 SER 45 SER 46 GLY 47 ASN 48 ILE 49 SER 50 GLN 51 LYS 52 GLN 53 ALA 54 ASP 55 SER 56 TYR 57 LYS 58 ALA 59 TYR 60 TYR 61 GLY 62 LYS 63 HIS 64 SER 65 GLY 66 GLU 67 THR 68 GLN 69 THR 70 VAL 71 ALA 72 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 _Gene_mnemonic $entity_1 'Streptococcus sanguinis' 1305 Bacteria . Streptococcus sanguinis 'comGC, SSV_0099' 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' . . . . plasmid pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' Na2HPO4/NaH2PO4 25 mM 'natural anundance' NaCl 50 mM 'natural anundance' D2O 5 % 'natural anundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 15N]' Na2HPO4/NaH2PO4 25 mM 'natural anundance' NaCl 50 mM 'natural anundance' D2O 5 % 'natural anundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'reverse micelle' _Details '0.5 mM [U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 3 % NA PEG/hexanol, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 15N]' Na2HPO4/NaH2PO4 25 mM 'natural anundance' NaCl 50 mM 'natural anundance' D2O 5 % 'natural anundance' PEG/hexanol 3 % 'natural anundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details cryoprobe 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_15N,_13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N, 13C NOESY' _Sample_label $sample_1 save_ save_2D_IPAP_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP HSQC' _Sample_label $sample_3 save_ save_2D_IPAP_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCCONH' _Sample_label $sample_1 save_ save_3D_HCCCONH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)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 'ionic strength' 50 . mM pH 6.0 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 15N, 13C NOESY' '2D IPAP HSQC' '3D HCCH-TOCSY' '3D CCCONH' '3D HCCCONH' '3D HN(CA)CO' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $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 1 1 ASN HA H 4.672 0.000 . 2 1 1 ASN HB2 H 2.824 0.000 . 3 1 1 ASN HB3 H 2.726 0.000 . 4 1 1 ASN HD21 H 7.602 0.000 . 5 1 1 ASN HD22 H 6.921 0.000 . 6 1 1 ASN C C 175.166 0.000 . 7 1 1 ASN CA C 53.415 0.018 . 8 1 1 ASN CB C 38.734 0.019 . 9 1 1 ASN ND2 N 113.475 0.001 . 10 2 2 LEU H H 8.364 0.003 . 11 2 2 LEU HA H 4.371 0.003 . 12 2 2 LEU HB2 H 1.649 0.002 . 13 2 2 LEU HB3 H 1.603 0.000 . 14 2 2 LEU HG H 1.603 0.005 . 15 2 2 LEU HD1 H 0.897 0.003 . 16 2 2 LEU HD2 H 0.835 0.004 . 17 2 2 LEU C C 177.633 0.000 . 18 2 2 LEU CA C 55.533 0.058 . 19 2 2 LEU CB C 42.318 0.070 . 20 2 2 LEU CG C 26.944 0.018 . 21 2 2 LEU CD1 C 24.886 0.032 . 22 2 2 LEU CD2 C 23.446 0.028 . 23 2 2 LEU N N 122.770 0.009 . 24 3 3 THR H H 8.122 0.004 . 25 3 3 THR HA H 4.235 0.040 . 26 3 3 THR HB H 4.192 0.004 . 27 3 3 THR HG2 H 1.194 0.003 . 28 3 3 THR C C 174.471 0.000 . 29 3 3 THR CA C 62.168 0.051 . 30 3 3 THR CB C 69.804 0.046 . 31 3 3 THR CG2 C 21.662 0.014 . 32 3 3 THR N N 114.863 0.015 . 33 4 4 LYS H H 8.268 0.002 . 34 4 4 LYS HA H 4.300 0.003 . 35 4 4 LYS HB2 H 1.825 0.002 . 36 4 4 LYS HB3 H 1.749 0.007 . 37 4 4 LYS HG2 H 1.418 0.001 . 38 4 4 LYS HG3 H 1.398 0.000 . 39 4 4 LYS HD2 H 1.676 0.005 . 40 4 4 LYS HD3 H 1.703 0.000 . 41 4 4 LYS C C 176.449 0.000 . 42 4 4 LYS CA C 56.379 0.055 . 43 4 4 LYS CB C 33.016 0.057 . 44 4 4 LYS CG C 24.675 0.023 . 45 4 4 LYS CD C 29.092 0.024 . 46 4 4 LYS CE C 42.108 0.000 . 47 4 4 LYS N N 123.661 0.043 . 48 5 5 GLN H H 8.395 0.004 . 49 5 5 GLN HA H 3.860 0.002 . 50 5 5 GLN HB2 H 2.093 0.001 . 51 5 5 GLN HB3 H 1.980 0.002 . 52 5 5 GLN HG2 H 2.377 0.000 . 53 5 5 GLN HG3 H 2.367 0.000 . 54 5 5 GLN HE21 H 7.576 0.001 . 55 5 5 GLN HE22 H 6.862 0.002 . 56 5 5 GLN C C 176.071 0.000 . 57 5 5 GLN CA C 55.938 0.095 . 58 5 5 GLN CB C 29.448 0.025 . 59 5 5 GLN CG C 33.770 0.024 . 60 5 5 GLN N N 122.165 0.185 . 61 5 5 GLN NE2 N 112.325 0.237 . 62 6 6 LYS H H 8.412 0.007 . 63 6 6 LYS HA H 4.253 0.001 . 64 6 6 LYS HB2 H 1.802 0.000 . 65 6 6 LYS HB3 H 1.769 0.000 . 66 6 6 LYS HG2 H 1.426 0.003 . 67 6 6 LYS HG3 H 1.449 0.000 . 68 6 6 LYS HD2 H 1.682 0.000 . 69 6 6 LYS HD3 H 1.682 0.000 . 70 6 6 LYS HE2 H 2.997 0.000 . 71 6 6 LYS C C 176.288 0.000 . 72 6 6 LYS CA C 56.754 0.102 . 73 6 6 LYS CB C 33.032 0.015 . 74 6 6 LYS CG C 24.713 0.054 . 75 6 6 LYS CD C 29.064 0.006 . 76 6 6 LYS CE C 42.124 0.003 . 77 6 6 LYS N N 122.887 0.027 . 78 7 7 ASP H H 8.333 0.003 . 79 7 7 ASP HA H 4.568 0.002 . 80 7 7 ASP HB2 H 2.696 0.001 . 81 7 7 ASP HB3 H 2.603 0.001 . 82 7 7 ASP C C 175.865 0.000 . 83 7 7 ASP CA C 54.332 0.117 . 84 7 7 ASP CB C 41.245 0.022 . 85 7 7 ASP N N 121.332 0.022 . 86 8 8 ALA H H 8.198 0.003 . 87 8 8 ALA HA H 4.325 0.002 . 88 8 8 ALA HB H 1.383 0.000 . 89 8 8 ALA C C 177.794 0.000 . 90 8 8 ALA CA C 52.617 0.047 . 91 8 8 ALA CB C 19.355 0.039 . 92 8 8 ALA N N 124.102 0.011 . 93 9 9 VAL H H 8.143 0.059 . 94 9 9 VAL HA H 4.129 0.003 . 95 9 9 VAL HB H 2.100 0.001 . 96 9 9 VAL HG1 H 0.932 0.000 . 97 9 9 VAL HG2 H 0.939 0.000 . 98 9 9 VAL C C 176.365 0.000 . 99 9 9 VAL CA C 62.423 0.023 . 100 9 9 VAL CB C 32.745 0.012 . 101 9 9 VAL CG1 C 20.599 0.005 . 102 9 9 VAL CG2 C 21.241 0.000 . 103 9 9 VAL N N 119.025 0.026 . 104 10 10 SER H H 8.347 0.003 . 105 10 10 SER HA H 4.476 0.004 . 106 10 10 SER HB2 H 3.881 0.000 . 107 10 10 SER HB3 H 3.838 0.000 . 108 10 10 SER C C 174.306 0.000 . 109 10 10 SER CA C 58.350 0.043 . 110 10 10 SER CB C 63.966 0.050 . 111 10 10 SER N N 119.030 0.013 . 112 11 11 ASP H H 8.408 0.005 . 113 11 11 ASP HA H 4.715 0.002 . 114 11 11 ASP HB2 H 2.744 0.001 . 115 11 11 ASP HB3 H 2.694 0.004 . 116 11 11 ASP C C 176.652 0.000 . 117 11 11 ASP CA C 54.399 0.107 . 118 11 11 ASP CB C 41.388 0.123 . 119 11 11 ASP N N 122.900 0.016 . 120 12 12 THR H H 8.187 0.002 . 121 12 12 THR HA H 4.331 0.000 . 122 12 12 THR HB H 4.327 0.000 . 123 12 12 THR HG2 H 1.219 0.000 . 124 12 12 THR C C 175.550 0.000 . 125 12 12 THR CA C 62.337 0.004 . 126 12 12 THR CB C 69.604 0.065 . 127 12 12 THR N N 113.925 0.011 . 128 13 13 GLY H H 8.535 0.003 . 129 13 13 GLY HA2 H 4.022 0.000 . 130 13 13 GLY HA3 H 4.053 0.000 . 131 13 13 GLY C C 174.790 0.000 . 132 13 13 GLY CA C 45.847 0.032 . 133 13 13 GLY N N 111.130 0.009 . 134 14 14 THR H H 8.035 0.079 . 135 14 14 THR HA H 4.260 0.000 . 136 14 14 THR HB H 4.181 0.001 . 137 14 14 THR HG1 H 1.074 0.000 . 138 14 14 THR HG2 H 1.238 0.000 . 139 14 14 THR C C 174.672 0.000 . 140 14 14 THR CA C 62.628 0.161 . 141 14 14 THR CB C 69.915 0.090 . 142 14 14 THR CG2 C 21.949 0.000 . 143 14 14 THR N N 114.756 0.023 . 144 15 15 ALA H H 8.227 0.001 . 145 15 15 ALA HA H 4.034 0.002 . 146 15 15 ALA HB H 1.321 0.002 . 147 15 15 ALA C C 178.726 0.000 . 148 15 15 ALA CA C 53.252 0.012 . 149 15 15 ALA CB C 18.758 0.025 . 150 15 15 ALA N N 125.055 0.048 . 151 16 16 ALA H H 8.217 0.002 . 152 16 16 ALA HA H 4.049 0.023 . 153 16 16 ALA HB H 1.456 0.001 . 154 16 16 ALA C C 179.732 0.000 . 155 16 16 ALA CA C 55.188 0.029 . 156 16 16 ALA CB C 18.300 0.029 . 157 16 16 ALA N N 123.762 0.016 . 158 17 17 VAL H H 7.958 0.003 . 159 17 17 VAL HA H 3.939 0.003 . 160 17 17 VAL HB H 2.251 0.001 . 161 17 17 VAL HG1 H 1.162 0.000 . 162 17 17 VAL HG2 H 0.961 0.000 . 163 17 17 VAL C C 176.322 0.000 . 164 17 17 VAL CA C 64.537 0.042 . 165 17 17 VAL CB C 31.588 0.020 . 166 17 17 VAL CG1 C 22.851 0.000 . 167 17 17 VAL CG2 C 20.297 0.000 . 168 17 17 VAL N N 116.071 0.017 . 169 18 18 VAL H H 7.187 0.002 . 170 18 18 VAL HA H 3.789 0.001 . 171 18 18 VAL HB H 1.958 0.001 . 172 18 18 VAL HG1 H 0.956 0.006 . 173 18 18 VAL HG2 H 0.248 0.002 . 174 18 18 VAL C C 177.417 0.000 . 175 18 18 VAL CA C 66.936 0.026 . 176 18 18 VAL CB C 31.638 0.030 . 177 18 18 VAL CG1 C 21.181 0.000 . 178 18 18 VAL CG2 C 21.354 0.068 . 179 18 18 VAL N N 121.237 0.007 . 180 19 19 LYS H H 7.453 0.001 . 181 19 19 LYS HA H 4.148 0.002 . 182 19 19 LYS HB2 H 1.909 0.008 . 183 19 19 LYS HB3 H 1.891 0.006 . 184 19 19 LYS HG2 H 1.488 0.000 . 185 19 19 LYS HG3 H 1.498 0.000 . 186 19 19 LYS HD2 H 1.683 0.000 . 187 19 19 LYS HD3 H 1.683 0.000 . 188 19 19 LYS HE2 H 2.965 0.000 . 189 19 19 LYS HE3 H 3.001 0.000 . 190 19 19 LYS C C 179.923 0.000 . 191 19 19 LYS CA C 58.693 0.058 . 192 19 19 LYS CB C 31.957 0.063 . 193 19 19 LYS CG C 24.756 0.001 . 194 19 19 LYS CD C 28.706 0.025 . 195 19 19 LYS CE C 42.130 0.039 . 196 19 19 LYS N N 117.357 0.011 . 197 20 20 VAL H H 7.734 0.001 . 198 20 20 VAL HA H 3.731 0.000 . 199 20 20 VAL HB H 2.160 0.001 . 200 20 20 VAL HG1 H 1.078 0.000 . 201 20 20 VAL HG2 H 0.934 0.000 . 202 20 20 VAL C C 177.892 0.000 . 203 20 20 VAL CA C 66.499 0.033 . 204 20 20 VAL CB C 32.002 0.010 . 205 20 20 VAL CG1 C 22.409 0.000 . 206 20 20 VAL CG2 C 20.529 0.000 . 207 20 20 VAL N N 119.697 0.014 . 208 21 21 VAL H H 7.847 0.002 . 209 21 21 VAL HA H 3.202 0.003 . 210 21 21 VAL HB H 1.813 0.001 . 211 21 21 VAL HG1 H 0.716 0.003 . 212 21 21 VAL HG2 H -0.100 0.004 . 213 21 21 VAL C C 177.866 0.000 . 214 21 21 VAL CA C 67.509 0.033 . 215 21 21 VAL CB C 31.480 0.070 . 216 21 21 VAL CG1 C 23.193 0.009 . 217 21 21 VAL CG2 C 20.500 0.034 . 218 21 21 VAL N N 119.950 0.009 . 219 22 22 GLU H H 8.623 0.003 . 220 22 22 GLU HA H 3.693 0.003 . 221 22 22 GLU HB2 H 2.135 0.003 . 222 22 22 GLU HB3 H 1.962 0.000 . 223 22 22 GLU HG2 H 2.885 0.005 . 224 22 22 GLU HG3 H 2.053 0.002 . 225 22 22 GLU C C 180.036 0.000 . 226 22 22 GLU CA C 60.658 0.034 . 227 22 22 GLU CB C 29.282 0.057 . 228 22 22 GLU CG C 37.710 0.050 . 229 22 22 GLU N N 117.588 0.006 . 230 23 23 SER H H 8.342 0.003 . 231 23 23 SER HA H 4.333 0.000 . 232 23 23 SER HB2 H 4.041 0.002 . 233 23 23 SER HB3 H 3.991 0.000 . 234 23 23 SER C C 177.565 0.000 . 235 23 23 SER CA C 61.947 0.050 . 236 23 23 SER CB C 62.736 0.116 . 237 23 23 SER N N 115.026 0.008 . 238 24 24 GLN H H 8.044 0.002 . 239 24 24 GLN HA H 4.117 0.000 . 240 24 24 GLN HB2 H 1.995 0.002 . 241 24 24 GLN HB3 H 1.886 0.003 . 242 24 24 GLN HG2 H 2.344 0.000 . 243 24 24 GLN HG3 H 2.683 0.002 . 244 24 24 GLN HE21 H 7.572 0.002 . 245 24 24 GLN HE22 H 6.712 0.001 . 246 24 24 GLN C C 178.388 0.000 . 247 24 24 GLN CA C 57.832 0.059 . 248 24 24 GLN CB C 28.091 0.024 . 249 24 24 GLN CG C 33.081 0.046 . 250 24 24 GLN N N 120.519 0.010 . 251 24 24 GLN NE2 N 112.810 0.229 . 252 25 25 ALA H H 8.680 0.002 . 253 25 25 ALA HA H 3.855 0.001 . 254 25 25 ALA HB H 1.372 0.000 . 255 25 25 ALA C C 178.394 0.000 . 256 25 25 ALA CA C 55.831 0.040 . 257 25 25 ALA CB C 19.017 0.021 . 258 25 25 ALA N N 123.969 0.009 . 259 26 26 GLU H H 7.657 0.001 . 260 26 26 GLU HA H 4.058 0.002 . 261 26 26 GLU HB2 H 2.156 0.009 . 262 26 26 GLU HB3 H 2.109 0.003 . 263 26 26 GLU HG2 H 2.178 0.000 . 264 26 26 GLU HG3 H 2.423 0.001 . 265 26 26 GLU C C 179.408 0.000 . 266 26 26 GLU CA C 59.452 0.046 . 267 26 26 GLU CB C 29.582 0.049 . 268 26 26 GLU CG C 36.260 0.036 . 269 26 26 GLU N N 117.477 0.024 . 270 27 27 LEU H H 7.636 0.002 . 271 27 27 LEU HA H 4.052 0.000 . 272 27 27 LEU HB2 H 1.803 0.003 . 273 27 27 LEU HB3 H 1.596 0.002 . 274 27 27 LEU HG H 1.756 0.000 . 275 27 27 LEU HD1 H 0.862 0.023 . 276 27 27 LEU HD2 H 0.897 0.001 . 277 27 27 LEU C C 179.362 0.000 . 278 27 27 LEU CA C 58.127 0.036 . 279 27 27 LEU CB C 41.811 0.020 . 280 27 27 LEU CG C 26.714 0.168 . 281 27 27 LEU CD1 C 23.515 0.016 . 282 27 27 LEU CD2 C 24.692 0.000 . 283 27 27 LEU N N 119.471 0.009 . 284 28 28 TYR H H 8.561 0.003 . 285 28 28 TYR HA H 3.951 0.000 . 286 28 28 TYR HB2 H 3.276 0.003 . 287 28 28 TYR HB3 H 2.952 0.002 . 288 28 28 TYR C C 178.509 0.000 . 289 28 28 TYR CA C 62.203 0.057 . 290 28 28 TYR CB C 39.441 0.013 . 291 28 28 TYR N N 121.113 0.003 . 292 29 29 GLU H H 8.226 0.001 . 293 29 29 GLU HA H 4.002 0.002 . 294 29 29 GLU HB2 H 2.237 0.002 . 295 29 29 GLU HB3 H 2.095 0.003 . 296 29 29 GLU HG2 H 2.811 0.003 . 297 29 29 GLU HG3 H 2.930 0.006 . 298 29 29 GLU C C 178.161 0.000 . 299 29 29 GLU CA C 59.011 0.038 . 300 29 29 GLU CB C 29.131 0.043 . 301 29 29 GLU CG C 38.039 0.064 . 302 29 29 GLU N N 119.034 0.022 . 303 30 30 LEU H H 7.812 0.001 . 304 30 30 LEU HA H 4.153 0.000 . 305 30 30 LEU HB2 H 1.837 0.002 . 306 30 30 LEU HB3 H 1.619 0.001 . 307 30 30 LEU HG H 1.755 0.000 . 308 30 30 LEU HD1 H 0.886 0.000 . 309 30 30 LEU HD2 H 0.891 0.000 . 310 30 30 LEU C C 178.612 0.000 . 311 30 30 LEU CA C 57.051 0.027 . 312 30 30 LEU CB C 42.514 0.019 . 313 30 30 LEU CG C 26.779 0.000 . 314 30 30 LEU CD1 C 23.715 0.016 . 315 30 30 LEU CD2 C 24.846 0.000 . 316 30 30 LEU N N 119.739 0.009 . 317 31 31 LYS H H 7.363 0.002 . 318 31 31 LYS HA H 4.115 0.001 . 319 31 31 LYS HB2 H 1.692 0.001 . 320 31 31 LYS HB3 H 1.695 0.001 . 321 31 31 LYS HG2 H 1.311 0.004 . 322 31 31 LYS HG3 H 1.424 0.000 . 323 31 31 LYS HD2 H 1.618 0.000 . 324 31 31 LYS HD3 H 1.604 0.001 . 325 31 31 LYS HE2 H 2.955 0.000 . 326 31 31 LYS C C 176.386 0.000 . 327 31 31 LYS CA C 57.452 0.056 . 328 31 31 LYS CB C 33.451 0.041 . 329 31 31 LYS CG C 24.860 0.026 . 330 31 31 LYS CD C 28.931 0.050 . 331 31 31 LYS CE C 42.136 0.015 . 332 31 31 LYS N N 116.882 0.012 . 333 32 32 ASN H H 7.822 0.001 . 334 32 32 ASN HA H 4.804 0.001 . 335 32 32 ASN HB2 H 2.269 0.003 . 336 32 32 ASN HB3 H 2.157 0.003 . 337 32 32 ASN HD21 H 6.760 0.003 . 338 32 32 ASN HD22 H 5.842 0.001 . 339 32 32 ASN C C 173.311 0.000 . 340 32 32 ASN CA C 51.890 0.094 . 341 32 32 ASN CB C 38.467 0.011 . 342 32 32 ASN N N 119.279 0.007 . 343 32 32 ASN ND2 N 115.490 0.245 . 344 33 33 THR H H 7.658 0.293 . 345 33 33 THR HA H 4.104 0.000 . 346 33 33 THR HB H 4.169 0.000 . 347 33 33 THR HG2 H 1.242 0.000 . 348 33 33 THR C C 175.221 0.000 . 349 33 33 THR CA C 64.287 0.130 . 350 33 33 THR CB C 69.171 0.022 . 351 33 33 THR CG2 C 21.950 0.000 . 352 33 33 THR N N 111.489 0.010 . 353 34 34 ASN H H 8.751 0.002 . 354 34 34 ASN HA H 4.650 0.001 . 355 34 34 ASN HB2 H 2.968 0.000 . 356 34 34 ASN HB3 H 2.917 0.000 . 357 34 34 ASN HD21 H 7.626 0.002 . 358 34 34 ASN HD22 H 6.938 0.002 . 359 34 34 ASN C C 174.306 0.000 . 360 34 34 ASN CA C 53.822 0.309 . 361 34 34 ASN CB C 38.432 0.162 . 362 34 34 ASN N N 118.287 0.006 . 363 34 34 ASN ND2 N 112.578 0.237 . 364 35 35 GLU H H 7.940 0.002 . 365 35 35 GLU HA H 4.638 0.002 . 366 35 35 GLU HB2 H 2.096 0.003 . 367 35 35 GLU HB3 H 1.885 0.004 . 368 35 35 GLU HG2 H 2.167 0.000 . 369 35 35 GLU HG3 H 2.177 0.002 . 370 35 35 GLU C C 175.072 0.000 . 371 35 35 GLU CA C 55.430 0.040 . 372 35 35 GLU CB C 33.314 0.034 . 373 35 35 GLU CG C 36.171 0.005 . 374 35 35 GLU N N 118.881 0.013 . 375 36 36 LYS H H 8.440 0.004 . 376 36 36 LYS HA H 4.702 0.002 . 377 36 36 LYS HB2 H 1.827 0.000 . 378 36 36 LYS HB3 H 1.705 0.000 . 379 36 36 LYS HG2 H 1.527 0.001 . 380 36 36 LYS HG3 H 1.523 0.000 . 381 36 36 LYS HD2 H 1.696 0.000 . 382 36 36 LYS HD3 H 1.702 0.000 . 383 36 36 LYS HE2 H 3.096 0.004 . 384 36 36 LYS C C 177.218 0.000 . 385 36 36 LYS CA C 53.472 0.016 . 386 36 36 LYS CB C 33.197 0.034 . 387 36 36 LYS CG C 24.022 0.040 . 388 36 36 LYS CD C 27.840 0.030 . 389 36 36 LYS CE C 41.996 0.074 . 390 36 36 LYS N N 120.015 0.017 . 391 37 37 ALA H H 10.629 0.003 . 392 37 37 ALA HA H 3.734 0.001 . 393 37 37 ALA HB H 1.344 0.000 . 394 37 37 ALA C C 176.042 0.000 . 395 37 37 ALA CA C 52.749 0.039 . 396 37 37 ALA CB C 19.840 0.012 . 397 37 37 ALA N N 125.489 0.016 . 398 38 38 SER H H 6.536 0.001 . 399 38 38 SER HA H 4.804 0.001 . 400 38 38 SER HB2 H 4.090 0.001 . 401 38 38 SER HB3 H 3.722 0.001 . 402 38 38 SER C C 174.319 0.000 . 403 38 38 SER CA C 55.797 0.053 . 404 38 38 SER CB C 66.579 0.028 . 405 38 38 SER N N 111.505 0.008 . 406 39 39 LEU H H 9.924 0.001 . 407 39 39 LEU HA H 3.764 0.002 . 408 39 39 LEU HB2 H 2.279 0.002 . 409 39 39 LEU HB3 H 1.353 0.001 . 410 39 39 LEU HG H 1.159 0.000 . 411 39 39 LEU HD1 H 0.481 0.003 . 412 39 39 LEU C C 178.669 0.000 . 413 39 39 LEU CA C 58.657 0.053 . 414 39 39 LEU CB C 41.408 0.023 . 415 39 39 LEU CG C 26.695 0.023 . 416 39 39 LEU CD1 C 23.372 0.025 . 417 39 39 LEU N N 123.406 0.016 . 418 40 40 SER H H 8.079 0.002 . 419 40 40 SER HA H 4.076 0.000 . 420 40 40 SER HB2 H 3.880 0.001 . 421 40 40 SER HB3 H 3.877 0.004 . 422 40 40 SER C C 177.901 0.000 . 423 40 40 SER CA C 61.885 0.254 . 424 40 40 SER CB C 62.109 0.052 . 425 40 40 SER N N 112.296 0.008 . 426 41 41 LYS H H 7.602 0.001 . 427 41 41 LYS HA H 4.115 0.002 . 428 41 41 LYS HB2 H 1.628 0.003 . 429 41 41 LYS HB3 H 1.348 0.003 . 430 41 41 LYS HG2 H 1.385 0.000 . 431 41 41 LYS HG3 H 1.393 0.001 . 432 41 41 LYS HD2 H 1.750 0.002 . 433 41 41 LYS HD3 H 1.669 0.000 . 434 41 41 LYS HE2 H 2.997 0.002 . 435 41 41 LYS HE3 H 2.966 0.000 . 436 41 41 LYS C C 179.453 0.000 . 437 41 41 LYS CA C 59.352 0.076 . 438 41 41 LYS CB C 32.755 0.127 . 439 41 41 LYS CG C 26.271 0.028 . 440 41 41 LYS CD C 29.225 0.057 . 441 41 41 LYS CE C 42.169 0.077 . 442 41 41 LYS N N 122.622 0.006 . 443 42 42 LEU H H 8.232 0.002 . 444 42 42 LEU HA H 4.028 0.003 . 445 42 42 LEU HB2 H 1.900 0.001 . 446 42 42 LEU HB3 H 1.160 0.004 . 447 42 42 LEU HG H 1.233 0.109 . 448 42 42 LEU HD1 H 0.565 0.002 . 449 42 42 LEU HD2 H 0.545 0.007 . 450 42 42 LEU C C 178.980 0.000 . 451 42 42 LEU CA C 57.575 0.046 . 452 42 42 LEU CB C 42.295 0.026 . 453 42 42 LEU CG C 26.429 0.230 . 454 42 42 LEU CD1 C 23.367 0.028 . 455 42 42 LEU CD2 C 26.150 0.052 . 456 42 42 LEU N N 120.090 0.030 . 457 43 43 VAL H H 8.218 0.005 . 458 43 43 VAL HA H 4.239 0.003 . 459 43 43 VAL HB H 2.010 0.002 . 460 43 43 VAL HG1 H 0.774 0.003 . 461 43 43 VAL HG2 H 0.922 0.004 . 462 43 43 VAL C C 181.164 0.000 . 463 43 43 VAL CA C 65.032 0.022 . 464 43 43 VAL CB C 31.976 0.018 . 465 43 43 VAL CG1 C 23.043 0.024 . 466 43 43 VAL CG2 C 20.960 0.033 . 467 43 43 VAL N N 119.979 0.037 . 468 44 44 SER H H 8.267 0.001 . 469 44 44 SER HA H 4.217 0.003 . 470 44 44 SER HB2 H 4.015 0.000 . 471 44 44 SER HB3 H 4.002 0.000 . 472 44 44 SER C C 176.547 0.000 . 473 44 44 SER CA C 61.822 0.000 . 474 44 44 SER CB C 62.537 0.140 . 475 44 44 SER N N 117.207 0.025 . 476 45 45 SER H H 8.091 0.002 . 477 45 45 SER HA H 4.524 0.001 . 478 45 45 SER HB2 H 4.292 0.002 . 479 45 45 SER HB3 H 4.185 0.004 . 480 45 45 SER C C 174.855 0.000 . 481 45 45 SER CA C 59.614 0.052 . 482 45 45 SER CB C 64.123 0.053 . 483 45 45 SER N N 113.317 0.012 . 484 46 46 GLY H H 7.819 0.001 . 485 46 46 GLY HA2 H 4.203 0.001 . 486 46 46 GLY HA3 H 3.921 0.003 . 487 46 46 GLY C C 174.266 0.000 . 488 46 46 GLY CA C 45.385 0.029 . 489 46 46 GLY N N 109.003 0.014 . 490 47 47 ASN H H 8.390 0.001 . 491 47 47 ASN HA H 4.371 0.003 . 492 47 47 ASN HB2 H 2.994 0.004 . 493 47 47 ASN HB3 H 2.503 0.001 . 494 47 47 ASN HD21 H 7.684 0.000 . 495 47 47 ASN HD22 H 7.069 0.002 . 496 47 47 ASN C C 175.380 0.000 . 497 47 47 ASN CA C 57.230 0.040 . 498 47 47 ASN CB C 40.768 0.032 . 499 47 47 ASN N N 119.578 0.011 . 500 47 47 ASN ND2 N 109.965 0.237 . 501 48 48 ILE H H 7.313 0.001 . 502 48 48 ILE HA H 4.678 0.002 . 503 48 48 ILE HB H 2.030 0.002 . 504 48 48 ILE HG12 H 1.222 0.003 . 505 48 48 ILE HG13 H 0.537 0.001 . 506 48 48 ILE HG2 H 0.660 0.001 . 507 48 48 ILE HD1 H 0.589 0.003 . 508 48 48 ILE C C 173.893 0.000 . 509 48 48 ILE CA C 58.565 0.034 . 510 48 48 ILE CB C 41.033 0.049 . 511 48 48 ILE CG1 C 24.177 0.017 . 512 48 48 ILE CG2 C 17.311 0.013 . 513 48 48 ILE CD1 C 14.524 0.016 . 514 48 48 ILE N N 107.429 0.007 . 515 49 49 SER H H 8.942 0.002 . 516 49 49 SER HA H 4.698 0.003 . 517 49 49 SER HB2 H 4.410 0.000 . 518 49 49 SER HB3 H 3.917 0.000 . 519 49 49 SER C C 175.622 0.000 . 520 49 49 SER CA C 55.954 0.018 . 521 49 49 SER CB C 66.092 0.019 . 522 49 49 SER N N 116.010 0.016 . 523 50 50 GLN H H 9.265 0.002 . 524 50 50 GLN HA H 3.854 0.003 . 525 50 50 GLN HB2 H 2.218 0.005 . 526 50 50 GLN HB3 H 2.045 0.003 . 527 50 50 GLN HG2 H 2.398 0.002 . 528 50 50 GLN HG3 H 2.398 0.000 . 529 50 50 GLN HE21 H 7.938 0.001 . 530 50 50 GLN HE22 H 6.758 0.004 . 531 50 50 GLN C C 177.506 0.000 . 532 50 50 GLN CA C 58.471 0.036 . 533 50 50 GLN CB C 28.263 0.027 . 534 50 50 GLN CG C 33.319 0.019 . 535 50 50 GLN N N 122.380 0.009 . 536 50 50 GLN NE2 N 115.892 0.263 . 537 51 51 LYS H H 8.133 0.003 . 538 51 51 LYS HA H 4.192 0.002 . 539 51 51 LYS HB2 H 1.839 0.006 . 540 51 51 LYS HB3 H 1.789 0.002 . 541 51 51 LYS HG2 H 1.537 0.003 . 542 51 51 LYS HG3 H 1.458 0.001 . 543 51 51 LYS HD3 H 1.713 0.000 . 544 51 51 LYS C C 180.040 0.000 . 545 51 51 LYS CA C 59.588 0.049 . 546 51 51 LYS CB C 32.296 0.044 . 547 51 51 LYS CG C 25.091 0.016 . 548 51 51 LYS CD C 29.163 0.000 . 549 51 51 LYS CE C 42.125 0.000 . 550 51 51 LYS N N 117.783 0.007 . 551 52 52 GLN H H 7.936 0.003 . 552 52 52 GLN HA H 3.998 0.001 . 553 52 52 GLN HB2 H 2.535 0.008 . 554 52 52 GLN HB3 H 1.519 0.000 . 555 52 52 GLN HG2 H 2.435 0.000 . 556 52 52 GLN HG3 H 2.377 0.000 . 557 52 52 GLN HE21 H 7.729 0.001 . 558 52 52 GLN HE22 H 6.913 0.002 . 559 52 52 GLN C C 178.255 0.000 . 560 52 52 GLN CA C 59.309 0.041 . 561 52 52 GLN CB C 28.881 0.034 . 562 52 52 GLN CG C 35.182 0.018 . 563 52 52 GLN N N 119.913 0.005 . 564 52 52 GLN NE2 N 111.314 0.238 . 565 53 53 ALA H H 8.125 0.002 . 566 53 53 ALA HA H 3.866 0.001 . 567 53 53 ALA HB H 1.434 0.001 . 568 53 53 ALA C C 179.254 0.000 . 569 53 53 ALA CA C 55.808 0.034 . 570 53 53 ALA CB C 18.253 0.016 . 571 53 53 ALA N N 122.316 0.010 . 572 54 54 ASP H H 8.991 0.001 . 573 54 54 ASP HA H 4.433 0.004 . 574 54 54 ASP HB2 H 2.872 0.003 . 575 54 54 ASP HB3 H 2.701 0.004 . 576 54 54 ASP C C 180.208 0.000 . 577 54 54 ASP CA C 57.630 0.017 . 578 54 54 ASP CB C 39.845 0.029 . 579 54 54 ASP N N 118.413 0.016 . 580 55 55 SER H H 8.552 0.003 . 581 55 55 SER HA H 4.356 0.001 . 582 55 55 SER HB2 H 4.033 0.000 . 583 55 55 SER HB3 H 4.139 0.002 . 584 55 55 SER C C 176.195 0.000 . 585 55 55 SER CA C 62.134 0.138 . 586 55 55 SER CB C 63.163 0.141 . 587 55 55 SER N N 119.036 0.009 . 588 56 56 TYR H H 8.484 0.002 . 589 56 56 TYR HA H 4.020 0.004 . 590 56 56 TYR HB2 H 3.562 0.003 . 591 56 56 TYR HB3 H 3.043 0.002 . 592 56 56 TYR C C 176.522 0.000 . 593 56 56 TYR CA C 62.359 0.043 . 594 56 56 TYR CB C 39.200 0.018 . 595 56 56 TYR N N 126.105 0.008 . 596 57 57 LYS H H 8.489 0.002 . 597 57 57 LYS HA H 4.049 0.003 . 598 57 57 LYS HB2 H 1.973 0.003 . 599 57 57 LYS HB3 H 1.974 0.001 . 600 57 57 LYS HG2 H 1.948 0.000 . 601 57 57 LYS HG3 H 1.610 0.000 . 602 57 57 LYS HD2 H 1.791 0.000 . 603 57 57 LYS HD3 H 1.796 0.000 . 604 57 57 LYS HE2 H 2.998 0.000 . 605 57 57 LYS HE3 H 2.998 0.000 . 606 57 57 LYS C C 180.583 0.000 . 607 57 57 LYS CA C 60.466 0.053 . 608 57 57 LYS CB C 32.621 0.039 . 609 57 57 LYS CG C 25.761 0.006 . 610 57 57 LYS CD C 29.714 0.014 . 611 57 57 LYS CE C 42.063 0.061 . 612 57 57 LYS N N 117.620 0.009 . 613 58 58 ALA H H 8.396 0.001 . 614 58 58 ALA HA H 4.163 0.001 . 615 58 58 ALA HB H 1.556 0.001 . 616 58 58 ALA C C 180.642 0.000 . 617 58 58 ALA CA C 54.833 0.024 . 618 58 58 ALA CB C 17.964 0.024 . 619 58 58 ALA N N 121.655 0.015 . 620 59 59 TYR H H 8.073 0.002 . 621 59 59 TYR HA H 3.994 0.002 . 622 59 59 TYR HB2 H 2.987 0.000 . 623 59 59 TYR HB3 H 2.783 0.001 . 624 59 59 TYR C C 178.978 0.000 . 625 59 59 TYR CA C 62.507 0.052 . 626 59 59 TYR CB C 37.078 0.050 . 627 59 59 TYR N N 120.852 0.010 . 628 60 60 TYR H H 7.359 0.001 . 629 60 60 TYR HA H 3.932 0.001 . 630 60 60 TYR HB2 H 3.349 0.001 . 631 60 60 TYR HB3 H 2.596 0.003 . 632 60 60 TYR C C 177.585 0.000 . 633 60 60 TYR CA C 64.039 0.038 . 634 60 60 TYR CB C 37.830 0.017 . 635 60 60 TYR N N 118.649 0.009 . 636 61 61 GLY H H 8.148 0.001 . 637 61 61 GLY HA2 H 3.852 0.002 . 638 61 61 GLY HA3 H 3.980 0.001 . 639 61 61 GLY C C 174.902 0.000 . 640 61 61 GLY CA C 46.553 0.012 . 641 61 61 GLY N N 108.448 0.009 . 642 62 62 LYS H H 7.096 0.002 . 643 62 62 LYS HA H 4.255 0.002 . 644 62 62 LYS HB2 H 1.529 0.001 . 645 62 62 LYS HB3 H 1.527 0.005 . 646 62 62 LYS HG2 H 1.226 0.003 . 647 62 62 LYS HG3 H 1.112 0.003 . 648 62 62 LYS HD2 H 1.540 0.000 . 649 62 62 LYS HD3 H 1.533 0.000 . 650 62 62 LYS HE2 H 2.872 0.003 . 651 62 62 LYS HE3 H 2.933 0.000 . 652 62 62 LYS C C 176.305 0.000 . 653 62 62 LYS CA C 56.395 0.038 . 654 62 62 LYS CB C 33.312 0.036 . 655 62 62 LYS CG C 24.659 0.032 . 656 62 62 LYS CD C 28.795 0.014 . 657 62 62 LYS CE C 42.041 0.023 . 658 62 62 LYS N N 117.983 0.016 . 659 63 63 HIS H H 7.674 0.002 . 660 63 63 HIS HA H 4.662 0.000 . 661 63 63 HIS HB2 H 2.829 0.001 . 662 63 63 HIS HB3 H 2.306 0.002 . 663 63 63 HIS C C 174.834 0.000 . 664 63 63 HIS CA C 54.521 0.070 . 665 63 63 HIS CB C 26.781 0.040 . 666 63 63 HIS N N 119.724 0.011 . 667 64 64 SER H H 7.866 0.004 . 668 64 64 SER HA H 4.447 0.001 . 669 64 64 SER HB2 H 4.005 0.000 . 670 64 64 SER HB3 H 3.893 0.002 . 671 64 64 SER C C 175.582 0.000 . 672 64 64 SER CA C 60.475 0.021 . 673 64 64 SER CB C 63.287 0.052 . 674 64 64 SER N N 115.214 0.007 . 675 65 65 GLY H H 8.896 0.001 . 676 65 65 GLY HA2 H 3.859 0.003 . 677 65 65 GLY HA3 H 4.179 0.001 . 678 65 65 GLY C C 174.415 0.000 . 679 65 65 GLY CA C 45.102 0.037 . 680 65 65 GLY N N 110.439 0.028 . 681 66 66 GLU H H 7.793 0.001 . 682 66 66 GLU HA H 4.684 0.002 . 683 66 66 GLU HB2 H 2.222 0.002 . 684 66 66 GLU HB3 H 2.475 0.000 . 685 66 66 GLU HG2 H 2.371 0.002 . 686 66 66 GLU HG3 H 2.298 0.004 . 687 66 66 GLU C C 175.515 0.000 . 688 66 66 GLU CA C 55.277 0.037 . 689 66 66 GLU CB C 31.933 0.022 . 690 66 66 GLU CG C 36.838 0.002 . 691 66 66 GLU N N 120.435 0.008 . 692 67 67 THR H H 8.711 0.004 . 693 67 67 THR HA H 4.159 0.002 . 694 67 67 THR HB H 3.910 0.003 . 695 67 67 THR HG2 H 1.028 0.001 . 696 67 67 THR C C 172.887 0.000 . 697 67 67 THR CA C 62.602 0.086 . 698 67 67 THR CB C 70.126 0.083 . 699 67 67 THR CG2 C 21.543 0.026 . 700 67 67 THR N N 117.794 0.003 . 701 68 68 GLN H H 8.439 0.002 . 702 68 68 GLN HA H 2.934 0.002 . 703 68 68 GLN HB2 H 1.288 0.002 . 704 68 68 GLN HB3 H 1.291 0.000 . 705 68 68 GLN HG2 H 1.992 0.004 . 706 68 68 GLN HG3 H 1.833 0.007 . 707 68 68 GLN HE21 H 8.437 0.001 . 708 68 68 GLN HE22 H 6.881 0.003 . 709 68 68 GLN C C 175.806 0.000 . 710 68 68 GLN CA C 55.328 0.047 . 711 68 68 GLN CB C 28.135 0.039 . 712 68 68 GLN CG C 33.284 0.102 . 713 68 68 GLN N N 129.704 0.009 . 714 68 68 GLN NE2 N 110.855 0.238 . 715 69 69 THR H H 8.233 0.003 . 716 69 69 THR HA H 4.132 0.103 . 717 69 69 THR HB H 4.063 0.096 . 718 69 69 THR HG2 H 1.235 0.000 . 719 69 69 THR C C 174.206 0.000 . 720 69 69 THR CA C 64.389 0.045 . 721 69 69 THR CB C 69.016 0.068 . 722 69 69 THR CG2 C 21.760 0.000 . 723 69 69 THR N N 120.433 0.022 . 724 70 70 VAL H H 7.723 0.001 . 725 70 70 VAL HA H 4.127 0.004 . 726 70 70 VAL HB H 1.777 0.002 . 727 70 70 VAL HG1 H 0.659 0.001 . 728 70 70 VAL HG2 H 0.550 0.000 . 729 70 70 VAL C C 174.125 0.000 . 730 70 70 VAL CA C 61.665 0.051 . 731 70 70 VAL CB C 31.696 0.020 . 732 70 70 VAL CG1 C 21.722 0.018 . 733 70 70 VAL CG2 C 20.489 0.006 . 734 70 70 VAL N N 122.670 0.008 . 735 71 71 ALA H H 8.300 0.001 . 736 71 71 ALA HA H 4.111 0.002 . 737 71 71 ALA HB H 1.424 0.001 . 738 71 71 ALA C C 176.203 0.000 . 739 71 71 ALA CA C 52.126 0.053 . 740 71 71 ALA CB C 19.649 0.043 . 741 71 71 ALA N N 129.212 0.017 . 742 72 72 ASN H H 8.274 0.001 . 743 72 72 ASN HA H 4.150 0.004 . 744 72 72 ASN HB2 H 2.643 0.004 . 745 72 72 ASN HB3 H 2.755 0.000 . 746 72 72 ASN HD21 H 7.466 0.001 . 747 72 72 ASN HD22 H 6.962 0.001 . 748 72 72 ASN C C 181.086 0.000 . 749 72 72 ASN CA C 57.109 0.035 . 750 72 72 ASN CB C 38.935 0.029 . 751 72 72 ASN N N 122.691 0.008 . 752 72 72 ASN ND2 N 111.165 0.240 . stop_ save_