data_34490 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Major subunit ComGC from S. pneumoniae Com pseudopili ; _BMRB_accession_number 34490 _BMRB_flat_file_name bmr34490.str _Entry_type original _Submission_date 2020-02-12 _Accession_date 2020-02-12 _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 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" 406 "13C chemical shifts" 306 "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 protein' _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 7948.803 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; NLTKQKEAVNDKGKAAVVKV VESQAELYSLEKNEDASLRK LQADGRITEEQAKAYKEYHD KNGGANRKVND ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 LEU 3 THR 4 LYS 5 GLN 6 LYS 7 GLU 8 ALA 9 VAL 10 ASN 11 ASP 12 LYS 13 GLY 14 LYS 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 SER 30 LEU 31 GLU 32 LYS 33 ASN 34 GLU 35 ASP 36 ALA 37 SER 38 LEU 39 ARG 40 LYS 41 LEU 42 GLN 43 ALA 44 ASP 45 GLY 46 ARG 47 ILE 48 THR 49 GLU 50 GLU 51 GLN 52 ALA 53 LYS 54 ALA 55 TYR 56 LYS 57 GLU 58 TYR 59 HIS 60 ASP 61 LYS 62 ASN 63 GLY 64 GLY 65 ALA 66 ASN 67 ARG 68 LYS 69 VAL 70 ASN 71 ASP 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 pneumoniae R6' 171101 Bacteria . Streptococcus pneumoniae 'cglC, spr1862' 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 '1.8 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 1.8 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, 3.0 % 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 3.0 % '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 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _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_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH' _Sample_label $sample_1 save_ save_3D_CCCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCCONH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_IPAP_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP HSQC' _Sample_label $sample_2 save_ save_2D_IPAP_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP HSQC' _Sample_label $sample_3 save_ save_3D_15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label $sample_1 save_ save_3D_13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY' _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 CBCANH' '3D CBCA(CO)NH' '3D HNCA' '3D HNCO' '3D HN(CA)CO' '3D HCCCONH' '3D CCCONH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '2D IPAP HSQC' '3D 15N NOESY' '3D 13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 H H 8.508 0.002 . 2 1 1 ASN HA H 4.583 0.003 . 3 1 1 ASN HB2 H 2.740 0.001 . 4 1 1 ASN HB3 H 2.648 0.004 . 5 1 1 ASN C C 175.219 0.001 . 6 1 1 ASN CA C 53.412 0.089 . 7 1 1 ASN CB C 38.651 0.032 . 8 1 1 ASN N N 119.940 0.020 . 9 2 2 LEU H H 8.265 0.004 . 10 2 2 LEU HA H 4.276 0.001 . 11 2 2 LEU HB2 H 1.580 0.002 . 12 2 2 LEU HB3 H 1.523 0.003 . 13 2 2 LEU HG H 1.521 0.000 . 14 2 2 LEU HD1 H 0.817 0.016 . 15 2 2 LEU HD2 H 0.753 0.000 . 16 2 2 LEU C C 177.690 0.003 . 17 2 2 LEU CA C 55.576 0.024 . 18 2 2 LEU CB C 42.222 0.047 . 19 2 2 LEU CG C 26.918 0.032 . 20 2 2 LEU CD1 C 24.905 0.061 . 21 2 2 LEU CD2 C 23.353 0.048 . 22 2 2 LEU N N 122.629 0.050 . 23 3 3 THR H H 8.018 0.003 . 24 3 3 THR HA H 4.184 0.003 . 25 3 3 THR HB H 4.127 0.000 . 26 3 3 THR HG2 H 1.114 0.001 . 27 3 3 THR C C 174.590 0.002 . 28 3 3 THR CA C 62.308 0.125 . 29 3 3 THR CB C 69.647 0.042 . 30 3 3 THR CG2 C 21.661 0.016 . 31 3 3 THR N N 114.714 0.068 . 32 4 4 LYS H H 8.163 0.005 . 33 4 4 LYS HA H 4.202 0.002 . 34 4 4 LYS HB2 H 1.742 0.002 . 35 4 4 LYS HB3 H 1.668 0.008 . 36 4 4 LYS HG2 H 1.356 0.010 . 37 4 4 LYS HG3 H 1.323 0.002 . 38 4 4 LYS HD2 H 1.586 0.000 . 39 4 4 LYS HD3 H 1.530 0.000 . 40 4 4 LYS HE2 H 2.538 0.000 . 41 4 4 LYS HE3 H 2.479 0.000 . 42 4 4 LYS C C 176.595 0.003 . 43 4 4 LYS CA C 56.481 0.080 . 44 4 4 LYS CB C 32.825 0.044 . 45 4 4 LYS CG C 24.735 0.050 . 46 4 4 LYS CD C 28.948 0.079 . 47 4 4 LYS CE C 41.203 0.180 . 48 4 4 LYS N N 123.459 0.067 . 49 5 5 GLN H H 8.277 0.003 . 50 5 5 GLN HA H 4.189 0.001 . 51 5 5 GLN HB2 H 2.045 0.092 . 52 5 5 GLN HB3 H 1.944 0.095 . 53 5 5 GLN HG2 H 2.288 0.003 . 54 5 5 GLN HG3 H 2.287 0.004 . 55 5 5 GLN HE21 H 7.457 0.001 . 56 5 5 GLN HE22 H 6.781 0.001 . 57 5 5 GLN C C 176.271 0.245 . 58 5 5 GLN CA C 56.075 0.050 . 59 5 5 GLN CB C 29.383 0.062 . 60 5 5 GLN CG C 33.747 0.020 . 61 5 5 GLN CD C 180.329 0.008 . 62 5 5 GLN N N 121.679 0.055 . 63 5 5 GLN NE2 N 111.921 0.020 . 64 6 6 LYS H H 8.283 0.005 . 65 6 6 LYS HA H 4.159 0.004 . 66 6 6 LYS HB2 H 1.736 0.011 . 67 6 6 LYS HB3 H 1.693 0.000 . 68 6 6 LYS HG2 H 1.596 0.003 . 69 6 6 LYS HD2 H 1.596 0.002 . 70 6 6 LYS HE2 H 2.915 0.000 . 71 6 6 LYS C C 176.452 0.249 . 72 6 6 LYS CA C 56.722 0.077 . 73 6 6 LYS CB C 32.917 0.055 . 74 6 6 LYS CG C 24.904 0.133 . 75 6 6 LYS CD C 29.052 0.070 . 76 6 6 LYS CE C 42.113 0.011 . 77 6 6 LYS N N 122.659 0.076 . 78 7 7 GLU H H 8.321 0.002 . 79 7 7 GLU HA H 4.162 0.003 . 80 7 7 GLU HB2 H 1.956 0.000 . 81 7 7 GLU HB3 H 1.855 0.001 . 82 7 7 GLU HG2 H 2.205 0.000 . 83 7 7 GLU HG3 H 2.186 0.000 . 84 7 7 GLU C C 176.194 0.001 . 85 7 7 GLU CA C 56.590 0.044 . 86 7 7 GLU CB C 30.323 0.034 . 87 7 7 GLU CG C 36.278 0.054 . 88 7 7 GLU N N 121.986 0.062 . 89 8 8 ALA H H 8.274 0.002 . 90 8 8 ALA HA H 4.252 0.003 . 91 8 8 ALA HB H 1.316 0.013 . 92 8 8 ALA C C 177.858 0.004 . 93 8 8 ALA CA C 52.514 0.030 . 94 8 8 ALA CB C 19.123 0.028 . 95 8 8 ALA N N 125.328 0.062 . 96 9 9 VAL H H 8.033 0.001 . 97 9 9 VAL HA H 3.968 0.002 . 98 9 9 VAL HB H 1.762 0.458 . 99 9 9 VAL HG1 H 0.846 0.002 . 100 9 9 VAL HG2 H 0.869 0.001 . 101 9 9 VAL C C 176.106 0.008 . 102 9 9 VAL CA C 62.646 0.029 . 103 9 9 VAL CB C 32.584 0.034 . 104 9 9 VAL CG1 C 21.047 0.108 . 105 9 9 VAL CG2 C 20.686 0.049 . 106 9 9 VAL N N 119.242 0.007 . 107 10 10 ASN H H 8.374 0.002 . 108 10 10 ASN HA H 4.649 0.003 . 109 10 10 ASN HB2 H 2.775 0.003 . 110 10 10 ASN HB3 H 2.717 0.000 . 111 10 10 ASN HD21 H 7.549 0.001 . 112 10 10 ASN HD22 H 6.857 0.001 . 113 10 10 ASN C C 175.047 0.003 . 114 10 10 ASN CA C 53.244 0.105 . 115 10 10 ASN CB C 38.781 0.112 . 116 10 10 ASN CG C 176.873 0.009 . 117 10 10 ASN N N 121.921 0.016 . 118 10 10 ASN ND2 N 112.260 0.026 . 119 11 11 ASP H H 8.217 0.001 . 120 11 11 ASP HA H 4.513 0.002 . 121 11 11 ASP HB2 H 2.635 0.011 . 122 11 11 ASP HB3 H 2.613 0.000 . 123 11 11 ASP C C 176.953 0.004 . 124 11 11 ASP CA C 54.818 0.060 . 125 11 11 ASP CB C 41.184 0.033 . 126 11 11 ASP N N 121.288 0.011 . 127 12 12 LYS H H 8.286 0.003 . 128 12 12 LYS HA H 4.109 0.001 . 129 12 12 LYS HB2 H 1.813 0.000 . 130 12 12 LYS HB3 H 1.763 0.000 . 131 12 12 LYS HG2 H 2.000 0.000 . 132 12 12 LYS HD2 H 2.417 0.000 . 133 12 12 LYS HD3 H 2.349 0.000 . 134 12 12 LYS HE2 H 2.811 0.102 . 135 12 12 LYS HE3 H 2.607 0.000 . 136 12 12 LYS C C 178.109 0.013 . 137 12 12 LYS CA C 57.694 0.094 . 138 12 12 LYS CB C 32.390 0.055 . 139 12 12 LYS CG C 24.950 0.015 . 140 12 12 LYS CD C 30.926 0.078 . 141 12 12 LYS CE C 42.202 0.107 . 142 12 12 LYS N N 121.808 0.016 . 143 13 13 GLY H H 8.380 0.003 . 144 13 13 GLY HA2 H 3.854 0.000 . 145 13 13 GLY HA3 H 3.852 0.000 . 146 13 13 GLY C C 175.259 0.002 . 147 13 13 GLY CA C 45.995 0.037 . 148 13 13 GLY N N 108.855 0.054 . 149 14 14 LYS H H 7.956 0.003 . 150 14 14 LYS HA H 4.019 0.003 . 151 14 14 LYS HB2 H 1.719 0.000 . 152 14 14 LYS HB3 H 1.662 0.000 . 153 14 14 LYS HG2 H 1.429 0.000 . 154 14 14 LYS HG3 H 1.530 0.000 . 155 14 14 LYS C C 177.166 0.003 . 156 14 14 LYS CA C 57.835 0.069 . 157 14 14 LYS CB C 32.743 0.012 . 158 14 14 LYS CG C 25.189 0.034 . 159 14 14 LYS CD C 28.933 0.000 . 160 14 14 LYS N N 121.141 0.053 . 161 15 15 ALA H H 7.866 0.048 . 162 15 15 ALA HA H 3.792 0.003 . 163 15 15 ALA HB H 1.263 0.000 . 164 15 15 ALA C C 179.273 0.009 . 165 15 15 ALA CA C 53.647 0.025 . 166 15 15 ALA CB C 18.345 0.037 . 167 15 15 ALA N N 121.951 0.047 . 168 16 16 ALA H H 8.031 0.004 . 169 16 16 ALA HA H 4.010 0.002 . 170 16 16 ALA HB H 1.387 0.006 . 171 16 16 ALA C C 179.957 0.000 . 172 16 16 ALA CA C 55.125 0.093 . 173 16 16 ALA CB C 18.349 0.051 . 174 16 16 ALA N N 122.546 0.023 . 175 17 17 VAL H H 7.900 0.001 . 176 17 17 VAL HA H 3.722 0.002 . 177 17 17 VAL HB H 2.181 0.001 . 178 17 17 VAL HG1 H 1.065 0.000 . 179 17 17 VAL HG2 H 0.887 0.000 . 180 17 17 VAL C C 176.833 0.000 . 181 17 17 VAL CA C 65.485 0.042 . 182 17 17 VAL CB C 31.431 0.053 . 183 17 17 VAL CG1 C 23.262 0.023 . 184 17 17 VAL CG2 C 21.256 0.053 . 185 17 17 VAL N N 117.581 0.014 . 186 18 18 VAL H H 7.386 0.005 . 187 18 18 VAL HA H 3.665 0.004 . 188 18 18 VAL HB H 1.967 0.003 . 189 18 18 VAL HG1 H 0.514 0.310 . 190 18 18 VAL HG2 H 0.901 0.007 . 191 18 18 VAL C C 177.239 0.000 . 192 18 18 VAL CA C 67.087 0.045 . 193 18 18 VAL CB C 31.245 0.041 . 194 18 18 VAL CG1 C 22.362 0.282 . 195 18 18 VAL CG2 C 21.332 0.034 . 196 18 18 VAL N N 120.401 0.016 . 197 19 19 LYS H H 7.459 0.003 . 198 19 19 LYS HA H 4.093 0.002 . 199 19 19 LYS HB2 H 1.990 0.000 . 200 19 19 LYS HB3 H 1.895 0.000 . 201 19 19 LYS HG2 H 1.526 0.026 . 202 19 19 LYS HG3 H 1.389 0.000 . 203 19 19 LYS HE2 H 2.918 0.015 . 204 19 19 LYS C C 180.133 0.005 . 205 19 19 LYS CA C 59.114 0.087 . 206 19 19 LYS CB C 32.342 0.232 . 207 19 19 LYS CG C 25.196 0.039 . 208 19 19 LYS CD C 29.405 0.000 . 209 19 19 LYS CE C 41.953 0.094 . 210 19 19 LYS N N 117.615 0.019 . 211 20 20 VAL H H 7.814 0.010 . 212 20 20 VAL HA H 3.700 0.001 . 213 20 20 VAL HB H 2.163 0.000 . 214 20 20 VAL HG1 H 0.978 0.000 . 215 20 20 VAL HG2 H 0.870 0.000 . 216 20 20 VAL CA C 66.573 0.048 . 217 20 20 VAL CB C 31.878 0.050 . 218 20 20 VAL CG1 C 22.986 0.041 . 219 20 20 VAL CG2 C 20.653 0.032 . 220 20 20 VAL N N 120.756 0.034 . 221 21 21 VAL H H 8.070 0.000 . 222 21 21 VAL HA H 3.143 0.002 . 223 21 21 VAL HB H 1.827 0.002 . 224 21 21 VAL HG1 H 0.762 0.004 . 225 21 21 VAL HG2 H -0.118 0.001 . 226 21 21 VAL C C 177.825 0.000 . 227 21 21 VAL CA C 67.236 0.026 . 228 21 21 VAL CB C 31.530 0.037 . 229 21 21 VAL CG1 C 22.944 0.032 . 230 21 21 VAL CG2 C 20.418 0.039 . 231 21 21 VAL N N 118.720 0.000 . 232 22 22 GLU H H 8.455 0.011 . 233 22 22 GLU HA H 3.650 0.003 . 234 22 22 GLU HB2 H 1.986 0.000 . 235 22 22 GLU HB3 H 1.972 0.000 . 236 22 22 GLU HG2 H 2.132 0.000 . 237 22 22 GLU HG3 H 2.125 0.000 . 238 22 22 GLU C C 179.681 0.000 . 239 22 22 GLU CA C 60.295 0.036 . 240 22 22 GLU CB C 28.547 0.047 . 241 22 22 GLU CG C 38.672 0.013 . 242 22 22 GLU N N 116.893 0.075 . 243 23 23 SER H H 8.296 0.004 . 244 23 23 SER HA H 4.269 0.003 . 245 23 23 SER HB2 H 3.995 0.000 . 246 23 23 SER HB3 H 3.948 0.000 . 247 23 23 SER C C 177.536 0.000 . 248 23 23 SER CA C 62.143 0.096 . 249 23 23 SER CB C 63.168 0.402 . 250 23 23 SER N N 116.147 0.055 . 251 24 24 GLN H H 8.112 0.002 . 252 24 24 GLN HA H 4.135 0.001 . 253 24 24 GLN HB2 H 1.905 0.002 . 254 24 24 GLN HB3 H 1.906 0.000 . 255 24 24 GLN HG2 H 2.643 0.000 . 256 24 24 GLN HG3 H 2.296 0.002 . 257 24 24 GLN HE21 H 7.458 0.000 . 258 24 24 GLN HE22 H 6.837 0.056 . 259 24 24 GLN C C 178.926 0.002 . 260 24 24 GLN CA C 58.105 0.048 . 261 24 24 GLN CB C 27.757 0.027 . 262 24 24 GLN CG C 32.818 0.087 . 263 24 24 GLN N N 120.850 0.017 . 264 24 24 GLN NE2 N 112.236 0.455 . 265 25 25 ALA H H 8.494 0.002 . 266 25 25 ALA HA H 3.805 0.000 . 267 25 25 ALA HB H 1.333 0.004 . 268 25 25 ALA C C 178.780 0.004 . 269 25 25 ALA CA C 55.664 0.033 . 270 25 25 ALA CB C 19.103 0.032 . 271 25 25 ALA N N 122.899 0.037 . 272 26 26 GLU H H 7.678 0.001 . 273 26 26 GLU HA H 4.015 0.001 . 274 26 26 GLU HB2 H 2.130 0.009 . 275 26 26 GLU HB3 H 2.055 0.006 . 276 26 26 GLU HG2 H 2.388 0.000 . 277 26 26 GLU HG3 H 2.159 0.001 . 278 26 26 GLU C C 179.226 0.004 . 279 26 26 GLU CA C 59.540 0.044 . 280 26 26 GLU CB C 29.665 0.041 . 281 26 26 GLU CG C 36.373 0.052 . 282 26 26 GLU N N 118.812 0.046 . 283 27 27 LEU H H 7.659 0.002 . 284 27 27 LEU HA H 4.022 0.000 . 285 27 27 LEU HB2 H 1.661 0.000 . 286 27 27 LEU HB3 H 1.565 0.000 . 287 27 27 LEU HG H 1.643 0.014 . 288 27 27 LEU HD1 H 0.851 0.001 . 289 27 27 LEU HD2 H 0.851 0.000 . 290 27 27 LEU C C 178.425 0.005 . 291 27 27 LEU CA C 58.020 0.082 . 292 27 27 LEU CB C 41.815 0.052 . 293 27 27 LEU CG C 26.997 0.116 . 294 27 27 LEU CD1 C 24.467 0.126 . 295 27 27 LEU CD2 C 24.594 0.056 . 296 27 27 LEU N N 119.359 0.057 . 297 28 28 TYR H H 8.494 0.005 . 298 28 28 TYR HA H 3.774 0.003 . 299 28 28 TYR HB2 H 3.210 0.001 . 300 28 28 TYR HB3 H 2.756 0.000 . 301 28 28 TYR HD1 H 6.779 0.000 . 302 28 28 TYR HE1 H 6.460 0.000 . 303 28 28 TYR HE2 H 6.931 0.000 . 304 28 28 TYR C C 177.008 0.001 . 305 28 28 TYR CA C 62.085 0.012 . 306 28 28 TYR CB C 39.697 0.052 . 307 28 28 TYR CD1 C 132.768 0.000 . 308 28 28 TYR CE1 C 117.917 0.000 . 309 28 28 TYR CE2 C 119.635 0.000 . 310 28 28 TYR N N 120.008 0.068 . 311 29 29 SER H H 8.298 0.003 . 312 29 29 SER HA H 4.569 0.006 . 313 29 29 SER HB2 H 3.982 0.015 . 314 29 29 SER HB3 H 3.949 0.002 . 315 29 29 SER C C 177.583 0.000 . 316 29 29 SER CA C 62.206 0.033 . 317 29 29 SER CB C 63.422 0.119 . 318 29 29 SER N N 114.585 0.095 . 319 30 30 LEU H H 7.699 0.084 . 320 30 30 LEU HA H 4.106 0.003 . 321 30 30 LEU HB2 H 1.793 0.002 . 322 30 30 LEU HB3 H 1.401 0.243 . 323 30 30 LEU HG H 1.690 0.001 . 324 30 30 LEU HD1 H 0.814 0.000 . 325 30 30 LEU HD2 H 0.821 0.001 . 326 30 30 LEU C C 178.741 0.007 . 327 30 30 LEU CA C 57.479 0.067 . 328 30 30 LEU CB C 42.389 0.079 . 329 30 30 LEU CG C 26.878 0.035 . 330 30 30 LEU CD1 C 23.808 0.047 . 331 30 30 LEU CD2 C 25.144 0.057 . 332 30 30 LEU N N 122.061 0.009 . 333 31 31 GLU H H 7.969 0.002 . 334 31 31 GLU HA H 3.960 0.002 . 335 31 31 GLU HB2 H 1.931 0.000 . 336 31 31 GLU HB3 H 1.830 0.000 . 337 31 31 GLU HG2 H 2.330 0.050 . 338 31 31 GLU HG3 H 1.968 0.003 . 339 31 31 GLU C C 178.645 0.000 . 340 31 31 GLU CA C 58.858 0.029 . 341 31 31 GLU CB C 30.769 0.033 . 342 31 31 GLU CG C 36.650 0.059 . 343 31 31 GLU N N 117.649 0.019 . 344 32 32 LYS H H 8.329 0.003 . 345 32 32 LYS HA H 4.116 0.003 . 346 32 32 LYS HB2 H 1.464 0.001 . 347 32 32 LYS HB3 H 1.020 0.002 . 348 32 32 LYS HG2 H 0.777 0.003 . 349 32 32 LYS HG3 H 0.535 0.001 . 350 32 32 LYS HD2 H 1.199 0.000 . 351 32 32 LYS HD3 H 1.124 0.001 . 352 32 32 LYS HE2 H 2.712 0.003 . 353 32 32 LYS HE3 H 2.640 0.047 . 354 32 32 LYS C C 176.583 0.009 . 355 32 32 LYS CA C 55.175 0.028 . 356 32 32 LYS CB C 32.599 0.372 . 357 32 32 LYS CG C 24.366 0.063 . 358 32 32 LYS CD C 27.873 0.060 . 359 32 32 LYS CE C 42.184 0.016 . 360 32 32 LYS N N 114.176 0.059 . 361 33 33 ASN H H 7.961 0.002 . 362 33 33 ASN HA H 4.372 0.002 . 363 33 33 ASN HB2 H 3.007 0.003 . 364 33 33 ASN HB3 H 2.599 0.004 . 365 33 33 ASN HD21 H 7.411 0.000 . 366 33 33 ASN HD22 H 6.668 0.000 . 367 33 33 ASN C C 173.485 0.007 . 368 33 33 ASN CA C 54.148 0.044 . 369 33 33 ASN CB C 37.177 0.051 . 370 33 33 ASN CG C 178.425 0.010 . 371 33 33 ASN N N 116.510 0.014 . 372 33 33 ASN ND2 N 111.665 0.025 . 373 34 34 GLU H H 6.967 0.002 . 374 34 34 GLU HA H 4.531 0.012 . 375 34 34 GLU HB2 H 1.982 0.001 . 376 34 34 GLU HB3 H 1.784 0.003 . 377 34 34 GLU HG2 H 2.107 0.026 . 378 34 34 GLU HG3 H 2.016 0.040 . 379 34 34 GLU C C 174.530 0.001 . 380 34 34 GLU CA C 54.191 0.077 . 381 34 34 GLU CB C 33.200 0.083 . 382 34 34 GLU CG C 35.318 0.048 . 383 34 34 GLU N N 112.337 0.048 . 384 35 35 ASP H H 8.465 0.003 . 385 35 35 ASP HA H 4.462 0.002 . 386 35 35 ASP HB2 H 2.574 0.000 . 387 35 35 ASP HB3 H 2.460 0.002 . 388 35 35 ASP C C 176.163 0.002 . 389 35 35 ASP CA C 54.763 0.183 . 390 35 35 ASP CB C 40.818 0.013 . 391 35 35 ASP N N 119.819 0.049 . 392 36 36 ALA H H 8.691 0.001 . 393 36 36 ALA HA H 3.926 0.001 . 394 36 36 ALA HB H 1.220 0.003 . 395 36 36 ALA C C 175.677 0.000 . 396 36 36 ALA CA C 51.460 0.044 . 397 36 36 ALA CB C 20.665 0.042 . 398 36 36 ALA N N 122.796 0.043 . 399 37 37 SER H H 6.440 0.001 . 400 37 37 SER HA H 4.394 0.342 . 401 37 37 SER HB2 H 4.129 0.004 . 402 37 37 SER HB3 H 3.636 0.002 . 403 37 37 SER C C 174.406 0.000 . 404 37 37 SER CA C 55.704 0.018 . 405 37 37 SER CB C 66.443 0.034 . 406 37 37 SER N N 111.657 0.045 . 407 38 38 LEU H H 9.495 0.002 . 408 38 38 LEU HA H 3.698 0.003 . 409 38 38 LEU HB2 H 2.125 0.004 . 410 38 38 LEU HB3 H 1.266 0.004 . 411 38 38 LEU HG H 1.022 0.000 . 412 38 38 LEU HD1 H 1.022 0.000 . 413 38 38 LEU HD2 H 0.398 0.002 . 414 38 38 LEU C C 179.400 0.001 . 415 38 38 LEU CA C 58.693 0.036 . 416 38 38 LEU CB C 40.969 0.031 . 417 38 38 LEU CG C 26.454 0.118 . 418 38 38 LEU CD1 C 24.768 1.712 . 419 38 38 LEU CD2 C 23.091 0.032 . 420 38 38 LEU N N 123.345 0.041 . 421 39 39 ARG H H 8.190 0.005 . 422 39 39 ARG HA H 3.863 0.009 . 423 39 39 ARG HB2 H 1.789 0.003 . 424 39 39 ARG HB3 H 1.663 0.004 . 425 39 39 ARG HG2 H 1.643 0.003 . 426 39 39 ARG HG3 H 1.573 0.002 . 427 39 39 ARG HD2 H 3.121 0.000 . 428 39 39 ARG HD3 H 3.068 0.002 . 429 39 39 ARG HE H 7.373 0.000 . 430 39 39 ARG C C 179.483 0.017 . 431 39 39 ARG CA C 59.785 0.059 . 432 39 39 ARG CB C 30.190 0.024 . 433 39 39 ARG CG C 27.056 0.039 . 434 39 39 ARG CD C 43.234 0.052 . 435 39 39 ARG CZ C 171.633 0.000 . 436 39 39 ARG N N 118.781 0.164 . 437 39 39 ARG NE N 84.642 0.002 . 438 40 40 LYS H H 7.671 0.119 . 439 40 40 LYS HA H 3.871 0.000 . 440 40 40 LYS HB2 H 1.601 0.000 . 441 40 40 LYS HB3 H 1.195 0.004 . 442 40 40 LYS HG2 H 1.314 0.003 . 443 40 40 LYS HG3 H 1.271 0.006 . 444 40 40 LYS HD2 H 1.693 0.000 . 445 40 40 LYS HD3 H 1.652 0.063 . 446 40 40 LYS HE2 H 2.915 0.000 . 447 40 40 LYS HE3 H 2.887 0.000 . 448 40 40 LYS C C 179.220 0.005 . 449 40 40 LYS CA C 59.563 0.069 . 450 40 40 LYS CB C 32.720 0.052 . 451 40 40 LYS CG C 26.432 0.056 . 452 40 40 LYS CD C 29.299 0.041 . 453 40 40 LYS CE C 42.157 0.025 . 454 40 40 LYS N N 119.803 0.048 . 455 41 41 LEU H H 8.016 0.032 . 456 41 41 LEU HA H 3.672 0.002 . 457 41 41 LEU HB2 H 1.764 0.006 . 458 41 41 LEU HB3 H 1.057 0.002 . 459 41 41 LEU HG H 1.312 0.000 . 460 41 41 LEU HD1 H 0.474 0.000 . 461 41 41 LEU HD2 H 0.487 0.000 . 462 41 41 LEU C C 179.140 0.014 . 463 41 41 LEU CA C 57.691 0.034 . 464 41 41 LEU CB C 42.571 0.041 . 465 41 41 LEU CG C 26.419 0.101 . 466 41 41 LEU CD1 C 23.607 0.026 . 467 41 41 LEU CD2 C 25.895 0.056 . 468 41 41 LEU N N 116.957 0.046 . 469 42 42 GLN H H 8.110 0.025 . 470 42 42 GLN HA H 4.221 0.001 . 471 42 42 GLN HB2 H 2.035 0.002 . 472 42 42 GLN HB3 H 1.860 0.003 . 473 42 42 GLN HG2 H 2.145 0.000 . 474 42 42 GLN HG3 H 1.981 0.000 . 475 42 42 GLN HE21 H 6.982 0.001 . 476 42 42 GLN HE22 H 6.831 0.000 . 477 42 42 GLN C C 179.885 0.001 . 478 42 42 GLN CA C 58.808 0.039 . 479 42 42 GLN CB C 29.772 0.059 . 480 42 42 GLN CG C 35.054 0.037 . 481 42 42 GLN CD C 178.758 0.012 . 482 42 42 GLN N N 119.421 0.034 . 483 42 42 GLN NE2 N 108.668 0.014 . 484 43 43 ALA H H 8.146 0.004 . 485 43 43 ALA HA H 4.072 0.003 . 486 43 43 ALA HB H 1.438 0.002 . 487 43 43 ALA C C 178.883 0.005 . 488 43 43 ALA CA C 55.051 0.029 . 489 43 43 ALA CB C 17.965 0.033 . 490 43 43 ALA N N 123.676 0.051 . 491 44 44 ASP H H 7.496 0.002 . 492 44 44 ASP HA H 4.849 0.002 . 493 44 44 ASP HB2 H 2.718 0.006 . 494 44 44 ASP HB3 H 2.661 0.001 . 495 44 44 ASP C C 176.529 0.006 . 496 44 44 ASP CA C 53.970 0.041 . 497 44 44 ASP CB C 42.731 0.030 . 498 44 44 ASP N N 114.618 0.056 . 499 45 45 GLY H H 7.813 0.002 . 500 45 45 GLY HA2 H 3.986 0.001 . 501 45 45 GLY HA3 H 3.842 0.000 . 502 45 45 GLY C C 175.033 0.011 . 503 45 45 GLY CA C 45.921 0.029 . 504 45 45 GLY N N 106.855 0.049 . 505 46 46 ARG H H 8.144 0.004 . 506 46 46 ARG HA H 4.069 0.006 . 507 46 46 ARG HB2 H 2.017 0.000 . 508 46 46 ARG HB3 H 1.564 0.007 . 509 46 46 ARG HG2 H 1.743 0.000 . 510 46 46 ARG HG3 H 1.648 0.000 . 511 46 46 ARG HD2 H 3.535 0.001 . 512 46 46 ARG HD3 H 3.050 0.000 . 513 46 46 ARG HE H 8.570 0.008 . 514 46 46 ARG C C 176.607 0.003 . 515 46 46 ARG CA C 57.613 0.029 . 516 46 46 ARG CB C 31.346 0.042 . 517 46 46 ARG CG C 29.113 0.113 . 518 46 46 ARG CD C 43.569 0.049 . 519 46 46 ARG CZ C 160.067 0.000 . 520 46 46 ARG N N 117.222 0.063 . 521 46 46 ARG NE N 85.414 0.007 . 522 47 47 ILE H H 6.882 0.002 . 523 47 47 ILE HA H 4.023 0.000 . 524 47 47 ILE HB H 2.027 0.012 . 525 47 47 ILE HG12 H 0.471 0.001 . 526 47 47 ILE HG13 H 1.065 0.000 . 527 47 47 ILE HG2 H 0.639 0.001 . 528 47 47 ILE HD1 H 0.618 0.001 . 529 47 47 ILE C C 174.567 0.000 . 530 47 47 ILE CA C 58.099 0.073 . 531 47 47 ILE CB C 41.228 0.061 . 532 47 47 ILE CG1 C 23.776 0.046 . 533 47 47 ILE CG2 C 17.159 0.028 . 534 47 47 ILE CD1 C 15.074 0.027 . 535 47 47 ILE N N 106.112 0.060 . 536 48 48 THR HA H 4.470 0.003 . 537 48 48 THR HB H 4.715 0.000 . 538 48 48 THR HG2 H 1.134 0.000 . 539 48 48 THR C C 175.446 0.001 . 540 48 48 THR CA C 59.734 0.066 . 541 48 48 THR CB C 71.521 0.056 . 542 48 48 THR CG2 C 21.700 0.014 . 543 49 49 GLU H H 8.982 0.001 . 544 49 49 GLU HA H 3.924 0.000 . 545 49 49 GLU HB2 H 2.028 0.000 . 546 49 49 GLU HB3 H 1.928 0.000 . 547 49 49 GLU HG2 H 2.170 0.000 . 548 49 49 GLU HG3 H 2.388 0.000 . 549 49 49 GLU C C 178.657 0.003 . 550 49 49 GLU CA C 59.642 0.033 . 551 49 49 GLU CB C 29.525 0.091 . 552 49 49 GLU CG C 36.266 0.093 . 553 49 49 GLU N N 121.901 0.040 . 554 50 50 GLU H H 8.480 0.005 . 555 50 50 GLU HA H 3.908 0.000 . 556 50 50 GLU HB2 H 1.982 0.002 . 557 50 50 GLU HB3 H 1.874 0.000 . 558 50 50 GLU HG2 H 2.264 0.000 . 559 50 50 GLU HG3 H 2.261 0.000 . 560 50 50 GLU C C 179.926 0.004 . 561 50 50 GLU CA C 59.940 0.049 . 562 50 50 GLU CB C 29.172 0.032 . 563 50 50 GLU CG C 36.671 0.018 . 564 50 50 GLU N N 118.069 0.054 . 565 51 51 GLN H H 7.758 0.002 . 566 51 51 GLN HA H 3.901 0.004 . 567 51 51 GLN HB2 H 2.338 0.001 . 568 51 51 GLN HB3 H 1.426 0.001 . 569 51 51 GLN HG2 H 2.459 0.000 . 570 51 51 GLN HG3 H 2.260 0.007 . 571 51 51 GLN HE21 H 7.459 0.000 . 572 51 51 GLN HE22 H 6.780 0.000 . 573 51 51 GLN C C 177.821 0.002 . 574 51 51 GLN CA C 58.784 0.035 . 575 51 51 GLN CB C 28.178 0.070 . 576 51 51 GLN CG C 34.669 0.048 . 577 51 51 GLN N N 120.063 0.036 . 578 51 51 GLN NE2 N 111.918 0.011 . 579 52 52 ALA H H 8.138 0.003 . 580 52 52 ALA HA H 3.797 0.002 . 581 52 52 ALA HB H 1.376 0.003 . 582 52 52 ALA C C 179.305 0.001 . 583 52 52 ALA CA C 55.722 0.045 . 584 52 52 ALA CB C 18.394 0.041 . 585 52 52 ALA N N 121.527 0.061 . 586 53 53 LYS H H 8.263 0.003 . 587 53 53 LYS HA H 3.885 0.000 . 588 53 53 LYS HB2 H 1.820 0.000 . 589 53 53 LYS HB3 H 1.821 0.000 . 590 53 53 LYS HG2 H 1.412 0.000 . 591 53 53 LYS HG3 H 1.323 0.000 . 592 53 53 LYS HE2 H 2.910 0.000 . 593 53 53 LYS C C 179.001 0.004 . 594 53 53 LYS CA C 59.881 0.059 . 595 53 53 LYS CB C 32.628 0.050 . 596 53 53 LYS CG C 25.304 0.085 . 597 53 53 LYS CD C 29.384 0.000 . 598 53 53 LYS CE C 42.102 0.012 . 599 53 53 LYS N N 117.548 0.049 . 600 54 54 ALA H H 8.055 0.002 . 601 54 54 ALA HA H 4.157 0.003 . 602 54 54 ALA HB H 1.501 0.002 . 603 54 54 ALA C C 180.118 0.003 . 604 54 54 ALA CA C 54.865 0.025 . 605 54 54 ALA CB C 18.510 0.028 . 606 54 54 ALA N N 121.459 0.042 . 607 55 55 TYR H H 8.491 0.002 . 608 55 55 TYR HA H 3.832 0.002 . 609 55 55 TYR HB2 H 3.245 0.136 . 610 55 55 TYR HB3 H 3.010 0.001 . 611 55 55 TYR HD1 H 7.019 0.000 . 612 55 55 TYR HD2 H 7.881 0.000 . 613 55 55 TYR HE1 H 6.877 0.000 . 614 55 55 TYR C C 177.491 0.000 . 615 55 55 TYR CA C 62.699 0.018 . 616 55 55 TYR CB C 39.421 0.027 . 617 55 55 TYR CD1 C 133.506 0.000 . 618 55 55 TYR CD2 C 138.022 0.000 . 619 55 55 TYR CE1 C 119.577 0.000 . 620 55 55 TYR N N 120.550 0.067 . 621 56 56 LYS H H 8.134 0.006 . 622 56 56 LYS HA H 3.861 0.002 . 623 56 56 LYS HB2 H 1.961 0.011 . 624 56 56 LYS HB3 H 1.862 0.003 . 625 56 56 LYS HG2 H 1.684 0.002 . 626 56 56 LYS HD2 H 1.732 0.003 . 627 56 56 LYS HE2 H 2.549 0.000 . 628 56 56 LYS HE3 H 2.473 0.000 . 629 56 56 LYS C C 178.519 0.000 . 630 56 56 LYS CA C 60.379 0.392 . 631 56 56 LYS CB C 32.461 0.087 . 632 56 56 LYS CG C 25.267 0.055 . 633 56 56 LYS CD C 29.248 0.025 . 634 56 56 LYS CE C 41.782 0.228 . 635 56 56 LYS N N 120.077 0.027 . 636 57 57 GLU H H 8.394 0.002 . 637 57 57 GLU HA H 3.963 0.002 . 638 57 57 GLU HB2 H 2.062 0.000 . 639 57 57 GLU HB3 H 1.938 0.000 . 640 57 57 GLU HG2 H 2.244 0.000 . 641 57 57 GLU HG3 H 2.204 0.053 . 642 57 57 GLU C C 178.571 0.007 . 643 57 57 GLU CA C 59.502 0.054 . 644 57 57 GLU CB C 29.642 0.074 . 645 57 57 GLU CG C 36.392 0.199 . 646 57 57 GLU N N 118.668 0.048 . 647 58 58 TYR H H 8.065 0.005 . 648 58 58 TYR HA H 3.874 0.002 . 649 58 58 TYR HB2 H 2.842 0.003 . 650 58 58 TYR HB3 H 2.603 0.002 . 651 58 58 TYR C C 177.821 0.006 . 652 58 58 TYR CA C 61.336 0.029 . 653 58 58 TYR CB C 38.079 0.048 . 654 58 58 TYR N N 118.646 0.038 . 655 59 59 HIS H H 7.319 0.004 . 656 59 59 HIS HA H 4.087 0.002 . 657 59 59 HIS HB2 H 2.608 0.000 . 658 59 59 HIS HB3 H 2.563 0.000 . 659 59 59 HIS C C 177.021 0.010 . 660 59 59 HIS CA C 60.294 0.076 . 661 59 59 HIS CB C 29.772 0.034 . 662 59 59 HIS N N 116.398 0.066 . 663 60 60 ASP H H 8.525 0.009 . 664 60 60 ASP HA H 4.316 0.002 . 665 60 60 ASP HB2 H 2.712 0.002 . 666 60 60 ASP HB3 H 2.574 0.004 . 667 60 60 ASP C C 178.609 0.016 . 668 60 60 ASP CA C 56.889 0.021 . 669 60 60 ASP CB C 40.313 0.056 . 670 60 60 ASP N N 121.631 0.045 . 671 61 61 LYS H H 7.587 0.004 . 672 61 61 LYS HA H 4.073 0.003 . 673 61 61 LYS HB2 H 1.669 0.004 . 674 61 61 LYS HB3 H 1.674 0.000 . 675 61 61 LYS HG2 H 1.361 0.000 . 676 61 61 LYS HG3 H 1.362 0.000 . 677 61 61 LYS HD2 H 1.602 0.000 . 678 61 61 LYS HD3 H 1.606 0.000 . 679 61 61 LYS HE2 H 2.914 0.000 . 680 61 61 LYS HE3 H 2.888 0.022 . 681 61 61 LYS C C 177.007 0.005 . 682 61 61 LYS CA C 57.653 0.067 . 683 61 61 LYS CB C 32.747 0.069 . 684 61 61 LYS CG C 24.912 0.146 . 685 61 61 LYS CD C 28.969 0.095 . 686 61 61 LYS CE C 42.148 0.041 . 687 61 61 LYS N N 117.387 0.044 . 688 62 62 ASN H H 7.432 0.002 . 689 62 62 ASN HA H 4.668 0.003 . 690 62 62 ASN HB2 H 2.448 0.001 . 691 62 62 ASN HB3 H 2.342 0.002 . 692 62 62 ASN HD21 H 6.691 0.001 . 693 62 62 ASN HD22 H 6.541 0.001 . 694 62 62 ASN C C 175.651 0.002 . 695 62 62 ASN CA C 52.803 0.078 . 696 62 62 ASN CB C 38.849 0.035 . 697 62 62 ASN CG C 177.061 0.009 . 698 62 62 ASN N N 116.241 0.058 . 699 62 62 ASN ND2 N 113.043 0.031 . 700 63 63 GLY H H 7.907 0.002 . 701 63 63 GLY HA2 H 4.026 0.001 . 702 63 63 GLY HA3 H 3.827 0.001 . 703 63 63 GLY C C 175.119 0.004 . 704 63 63 GLY CA C 46.099 0.038 . 705 63 63 GLY N N 108.845 0.046 . 706 64 64 GLY H H 8.404 0.001 . 707 64 64 GLY HA2 H 3.852 0.000 . 708 64 64 GLY HA3 H 3.849 0.000 . 709 64 64 GLY C C 174.807 0.002 . 710 64 64 GLY CA C 45.969 0.113 . 711 64 64 GLY N N 108.484 0.055 . 712 65 65 ALA H H 7.853 0.001 . 713 65 65 ALA HA H 4.192 0.003 . 714 65 65 ALA HB H 1.332 0.016 . 715 65 65 ALA C C 177.606 0.003 . 716 65 65 ALA CA C 53.126 0.031 . 717 65 65 ALA CB C 19.112 0.032 . 718 65 65 ALA N N 123.589 0.051 . 719 66 66 ASN H H 8.697 0.003 . 720 66 66 ASN HA H 4.627 0.001 . 721 66 66 ASN HB2 H 2.829 0.002 . 722 66 66 ASN HB3 H 2.688 0.001 . 723 66 66 ASN HD21 H 7.565 0.000 . 724 66 66 ASN HD22 H 6.873 0.001 . 725 66 66 ASN C C 174.415 0.002 . 726 66 66 ASN CA C 52.844 0.062 . 727 66 66 ASN CB C 38.645 0.034 . 728 66 66 ASN CG C 177.223 0.008 . 729 66 66 ASN N N 116.436 0.070 . 730 66 66 ASN ND2 N 112.494 0.016 . 731 67 67 ARG H H 7.811 0.008 . 732 67 67 ARG HA H 4.166 0.000 . 733 67 67 ARG HB2 H 1.740 0.218 . 734 67 67 ARG HB3 H 1.117 0.002 . 735 67 67 ARG HG2 H 1.113 0.001 . 736 67 67 ARG HG3 H 1.019 0.002 . 737 67 67 ARG HD2 H 3.032 0.005 . 738 67 67 ARG HD3 H 2.919 0.004 . 739 67 67 ARG HE H 7.176 0.001 . 740 67 67 ARG C C 176.138 0.000 . 741 67 67 ARG CA C 56.532 0.109 . 742 67 67 ARG CB C 30.546 0.128 . 743 67 67 ARG CG C 27.079 0.047 . 744 67 67 ARG CD C 43.869 0.047 . 745 67 67 ARG CZ C 160.154 0.000 . 746 67 67 ARG N N 122.770 0.020 . 747 67 67 ARG NE N 84.597 0.006 . 748 68 68 LYS HA H 4.200 0.001 . 749 68 68 LYS HB2 H 1.767 0.002 . 750 68 68 LYS HB3 H 1.598 0.004 . 751 68 68 LYS HG2 H 1.419 0.000 . 752 68 68 LYS HG3 H 1.299 0.005 . 753 68 68 LYS HD2 H 1.531 0.000 . 754 68 68 LYS HD3 H 1.528 0.002 . 755 68 68 LYS HE2 H 2.903 0.000 . 756 68 68 LYS HE3 H 2.921 0.000 . 757 68 68 LYS C C 176.112 0.006 . 758 68 68 LYS CA C 57.551 0.052 . 759 68 68 LYS CB C 34.013 0.083 . 760 68 68 LYS CG C 25.124 0.045 . 761 68 68 LYS CD C 28.863 0.044 . 762 68 68 LYS CE C 42.099 0.026 . 763 69 69 VAL H H 7.521 0.002 . 764 69 69 VAL HA H 4.116 0.002 . 765 69 69 VAL HB H 1.622 0.004 . 766 69 69 VAL HG1 H 0.533 0.002 . 767 69 69 VAL HG2 H 0.516 0.001 . 768 69 69 VAL C C 175.065 0.005 . 769 69 69 VAL CA C 61.333 0.028 . 770 69 69 VAL CB C 32.316 0.047 . 771 69 69 VAL CG1 C 21.520 0.054 . 772 69 69 VAL CG2 C 21.036 0.065 . 773 69 69 VAL N N 118.372 0.050 . 774 70 70 ASN H H 8.824 0.001 . 775 70 70 ASN HA H 4.533 0.004 . 776 70 70 ASN HB2 H 2.890 0.003 . 777 70 70 ASN HB3 H 2.652 0.003 . 778 70 70 ASN HD21 H 7.501 0.000 . 779 70 70 ASN HD22 H 6.896 0.003 . 780 70 70 ASN C C 174.165 0.003 . 781 70 70 ASN CA C 53.039 0.039 . 782 70 70 ASN CB C 39.530 0.042 . 783 70 70 ASN CG C 176.544 0.014 . 784 70 70 ASN N N 126.983 0.045 . 785 70 70 ASN ND2 N 112.354 0.022 . 786 71 71 ASP H H 8.440 0.001 . 787 71 71 ASP HA H 4.056 0.001 . 788 71 71 ASP HB2 H 2.584 0.000 . 789 71 71 ASP HB3 H 2.436 0.000 . 790 71 71 ASP C C 181.303 0.000 . 791 71 71 ASP CA C 58.596 0.052 . 792 71 71 ASP CB C 41.365 0.012 . 793 71 71 ASP N N 125.324 0.044 . stop_ save_