data_34439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of repeat domain 13 of the fibrillar adhesin CshA from Streptococcus gordonii. ; _BMRB_accession_number 34439 _BMRB_flat_file_name bmr34439.str _Entry_type original _Submission_date 2019-10-02 _Accession_date 2019-10-02 _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 Higman V. A. . 2 Back C. . . 3 Crump M. P. . 4 Race P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 399 "13C chemical shifts" 309 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2020-04-03 original author 'original release' stop_ _Original_release_date 2019-10-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The streptococcal multidomain fibrillar adhesin CshA has an elongated polymeric architecture ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32229583 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Back C. R. . 2 Higman V. A. . 3 LeVay K. . . 4 Patel V. V. . 5 Parnell A. E. . 6 Frankel D. . . 7 Jenkinson H. F. . 8 Burston S. G. . 9 Crump M. P. . 10 Nobbs A. H. . 11 Race P. R. . 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 6689 _Page_last 6699 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Surface-associated protein CshA' _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 'Surface-associated protein CshA' _Molecular_mass 12480.738 _Mol_thiol_state . _Details 'Sample sequence includes N-terminal His-tag and disordered N-terminal of the polypeptide.' ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MAHHHHHHSSGLEVLFQGPT GTGATSTGPQGLPQTGTPTF QGGDPLVPIDETVEPTFEDG SKEKTIPGQGTYTIVPDGTV TFTPDKQFVGKPDPVTVKRV DKNGTPVTATYSPEFTKV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2013 MET 2 2014 ALA 3 2015 HIS 4 2016 HIS 5 2017 HIS 6 2018 HIS 7 2019 HIS 8 2020 HIS 9 2021 SER 10 2022 SER 11 2023 GLY 12 2024 LEU 13 2025 GLU 14 2026 VAL 15 2027 LEU 16 2028 PHE 17 2029 GLN 18 2030 GLY 19 2031 PRO 20 2032 THR 21 2033 GLY 22 2034 THR 23 2035 GLY 24 2036 ALA 25 2037 THR 26 2038 SER 27 2039 THR 28 2040 GLY 29 2041 PRO 30 2042 GLN 31 2043 GLY 32 2044 LEU 33 2045 PRO 34 2046 GLN 35 2047 THR 36 2048 GLY 37 2049 THR 38 2050 PRO 39 2051 THR 40 2052 PHE 41 2053 GLN 42 2054 GLY 43 2055 GLY 44 2056 ASP 45 2057 PRO 46 2058 LEU 47 2059 VAL 48 2060 PRO 49 2061 ILE 50 2062 ASP 51 2063 GLU 52 2064 THR 53 2065 VAL 54 2066 GLU 55 2067 PRO 56 2068 THR 57 2069 PHE 58 2070 GLU 59 2071 ASP 60 2072 GLY 61 2073 SER 62 2074 LYS 63 2075 GLU 64 2076 LYS 65 2077 THR 66 2078 ILE 67 2079 PRO 68 2080 GLY 69 2081 GLN 70 2082 GLY 71 2083 THR 72 2084 TYR 73 2085 THR 74 2086 ILE 75 2087 VAL 76 2088 PRO 77 2089 ASP 78 2090 GLY 79 2091 THR 80 2092 VAL 81 2093 THR 82 2094 PHE 83 2095 THR 84 2096 PRO 85 2097 ASP 86 2098 LYS 87 2099 GLN 88 2100 PHE 89 2101 VAL 90 2102 GLY 91 2103 LYS 92 2104 PRO 93 2105 ASP 94 2106 PRO 95 2107 VAL 96 2108 THR 97 2109 VAL 98 2110 LYS 99 2111 ARG 100 2112 VAL 101 2113 ASP 102 2114 LYS 103 2115 ASN 104 2116 GLY 105 2117 THR 106 2118 PRO 107 2119 VAL 108 2120 THR 109 2121 ALA 110 2122 THR 111 2123 TYR 112 2124 SER 113 2125 PRO 114 2126 GLU 115 2127 PHE 116 2128 THR 117 2129 LYS 118 2130 VAL 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 _Strain _Gene_mnemonic $entity_1 'Streptococcus gordonii' 467705 Bacteria . Streptococcus gordonii 'Challis / ATCC 35105 / BCRC 15272 / CH1 / DL1 / V288' 'cshA, SGO_0854' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pOPINF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 20 mg/mL [U-15N] 'sodium chloride' 50 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 20 mg/mL '[U-13C; U-15N]' 'sodium chloride' 50 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 20 mg/mL [U-15N] 'sodium chloride' 50 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details 'with cryogenic cold probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'with cryogenic cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_15N_TOCSY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC aromatic' _Sample_label $sample_2 save_ save_15N_NOESY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 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' 70 . mM pH 7.5 . pH pressure 1 . atm temperature 293 . 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' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HNHA' '3D HN(CO)CA' '3D HNCO' HN(CA)CO '3D C(CO)NH' '3D HCCH-TOCSY' '15N TOCSY-HSQC' '15N NOESY-HSQC' '13C NOESY-HSQC' '13C NOESY-HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H 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 2055 43 GLY H H 8.460 0.008 1 2 2055 43 GLY HA2 H 3.817 0.007 2 3 2055 43 GLY HA3 H 3.966 0.016 2 4 2055 43 GLY C C 173.570 0.000 1 5 2055 43 GLY CA C 46.413 0.213 1 6 2055 43 GLY N N 108.467 0.030 1 7 2056 44 ASP H H 8.612 0.006 1 8 2056 44 ASP HA H 4.858 0.014 1 9 2056 44 ASP HB2 H 2.481 0.014 2 10 2056 44 ASP HB3 H 2.786 0.009 2 11 2056 44 ASP C C 175.870 0.000 1 12 2056 44 ASP CA C 52.149 0.140 1 13 2056 44 ASP CB C 43.519 0.066 1 14 2056 44 ASP N N 122.069 0.028 1 15 2057 45 PRO HA H 4.299 0.009 1 16 2057 45 PRO HB2 H 1.912 0.010 2 17 2057 45 PRO HB3 H 2.308 0.007 2 18 2057 45 PRO HG2 H 1.926 0.013 2 19 2057 45 PRO HG3 H 1.925 0.014 2 20 2057 45 PRO HD2 H 3.830 0.009 2 21 2057 45 PRO HD3 H 3.846 0.008 2 22 2057 45 PRO C C 177.606 0.000 1 23 2057 45 PRO CA C 65.250 0.108 1 24 2057 45 PRO CB C 33.410 0.129 1 25 2057 45 PRO CG C 28.670 0.276 1 26 2057 45 PRO CD C 52.507 0.120 1 27 2058 46 LEU H H 8.575 0.004 1 28 2058 46 LEU HA H 4.268 0.006 1 29 2058 46 LEU HB2 H 1.762 0.009 2 30 2058 46 LEU HB3 H 1.589 0.010 2 31 2058 46 LEU HG H 1.590 0.009 1 32 2058 46 LEU HD1 H 0.817 0.006 2 33 2058 46 LEU HD2 H 0.914 0.004 2 34 2058 46 LEU C C 177.417 0.018 1 35 2058 46 LEU CA C 56.184 0.155 1 36 2058 46 LEU CB C 42.643 0.157 1 37 2058 46 LEU CG C 28.441 0.126 1 38 2058 46 LEU CD1 C 23.583 0.083 2 39 2058 46 LEU CD2 C 26.265 0.114 2 40 2058 46 LEU N N 117.159 0.040 1 41 2059 47 VAL H H 7.945 0.007 1 42 2059 47 VAL HA H 4.386 0.005 1 43 2059 47 VAL HB H 2.156 0.006 1 44 2059 47 VAL HG1 H 0.873 0.005 2 45 2059 47 VAL HG2 H 0.766 0.006 2 46 2059 47 VAL C C 172.273 0.000 1 47 2059 47 VAL CA C 60.807 0.159 1 48 2059 47 VAL CB C 33.959 0.178 1 49 2059 47 VAL CG1 C 23.457 0.148 2 50 2059 47 VAL CG2 C 21.455 0.138 2 51 2059 47 VAL N N 121.446 0.024 1 52 2060 48 PRO HA H 4.629 0.012 1 53 2060 48 PRO HB2 H 2.021 0.005 2 54 2060 48 PRO HB3 H 2.312 0.012 2 55 2060 48 PRO HG2 H 1.978 0.007 2 56 2060 48 PRO HG3 H 1.784 0.008 2 57 2060 48 PRO HD2 H 3.498 0.008 2 58 2060 48 PRO HD3 H 3.620 0.013 2 59 2060 48 PRO C C 176.108 0.000 1 60 2060 48 PRO CA C 63.343 0.155 1 61 2060 48 PRO CB C 34.307 0.101 1 62 2060 48 PRO CG C 28.277 0.122 1 63 2060 48 PRO CD C 51.827 0.063 1 64 2061 49 ILE H H 8.271 0.004 1 65 2061 49 ILE HA H 3.742 0.009 1 66 2061 49 ILE HB H 1.891 0.012 1 67 2061 49 ILE HG12 H 1.291 0.008 2 68 2061 49 ILE HG13 H 1.468 0.007 2 69 2061 49 ILE HG2 H 0.586 0.006 1 70 2061 49 ILE HD1 H 0.455 0.008 1 71 2061 49 ILE C C 175.819 0.039 1 72 2061 49 ILE CA C 60.905 0.143 1 73 2061 49 ILE CB C 37.933 0.205 1 74 2061 49 ILE CG1 C 28.452 0.116 1 75 2061 49 ILE CG2 C 18.849 0.172 1 76 2061 49 ILE CD1 C 11.345 0.116 1 77 2061 49 ILE N N 118.350 0.037 1 78 2062 50 ASP H H 9.008 0.006 1 79 2062 50 ASP HA H 4.467 0.006 1 80 2062 50 ASP HB2 H 1.790 0.008 2 81 2062 50 ASP HB3 H 2.905 0.006 2 82 2062 50 ASP C C 176.524 0.004 1 83 2062 50 ASP CA C 54.041 0.195 1 84 2062 50 ASP CB C 41.856 0.127 1 85 2062 50 ASP N N 124.086 0.032 1 86 2063 51 GLU H H 9.124 0.006 1 87 2063 51 GLU HA H 4.072 0.010 1 88 2063 51 GLU HB2 H 1.927 0.009 2 89 2063 51 GLU HB3 H 2.202 0.006 2 90 2063 51 GLU HG2 H 2.089 0.009 2 91 2063 51 GLU HG3 H 2.323 0.010 2 92 2063 51 GLU C C 176.921 0.044 1 93 2063 51 GLU CA C 58.773 0.213 1 94 2063 51 GLU CB C 29.944 0.176 1 95 2063 51 GLU CG C 37.615 0.108 1 96 2063 51 GLU N N 126.842 0.019 1 97 2064 52 THR H H 8.510 0.005 1 98 2064 52 THR HA H 4.250 0.011 1 99 2064 52 THR HB H 4.833 0.003 1 100 2064 52 THR HG2 H 1.197 0.011 1 101 2064 52 THR C C 174.083 0.005 1 102 2064 52 THR CA C 63.924 0.219 1 103 2064 52 THR CB C 69.946 0.111 1 104 2064 52 THR CG2 C 22.750 0.056 1 105 2064 52 THR N N 110.284 0.033 1 106 2065 53 VAL H H 6.880 0.006 1 107 2065 53 VAL HA H 4.105 0.005 1 108 2065 53 VAL HB H 1.794 0.009 1 109 2065 53 VAL HG1 H 0.691 0.006 2 110 2065 53 VAL HG2 H 0.840 0.010 2 111 2065 53 VAL C C 175.915 0.004 1 112 2065 53 VAL CA C 62.552 0.160 1 113 2065 53 VAL CB C 33.304 0.185 1 114 2065 53 VAL CG1 C 21.778 0.110 2 115 2065 53 VAL CG2 C 21.780 0.087 2 116 2065 53 VAL N N 123.117 0.032 1 117 2066 54 GLU H H 8.707 0.003 1 118 2066 54 GLU HA H 4.293 0.006 1 119 2066 54 GLU HB2 H 1.862 0.012 2 120 2066 54 GLU HB3 H 1.941 0.005 2 121 2066 54 GLU HG2 H 2.261 0.012 2 122 2066 54 GLU HG3 H 2.276 0.012 2 123 2066 54 GLU C C 174.200 0.000 1 124 2066 54 GLU CA C 56.547 0.198 1 125 2066 54 GLU CB C 29.212 0.111 1 126 2066 54 GLU CG C 37.299 0.099 1 127 2066 54 GLU N N 128.692 0.022 1 128 2067 55 PRO HA H 4.540 0.006 1 129 2067 55 PRO HB2 H 1.655 0.009 2 130 2067 55 PRO HB3 H 1.654 0.009 2 131 2067 55 PRO HG2 H 1.660 0.007 2 132 2067 55 PRO HG3 H 1.895 0.011 2 133 2067 55 PRO HD2 H 3.782 0.014 2 134 2067 55 PRO HD3 H 3.543 0.012 2 135 2067 55 PRO C C 174.679 0.000 1 136 2067 55 PRO CA C 63.375 0.151 1 137 2067 55 PRO CB C 32.704 0.148 1 138 2067 55 PRO CG C 28.402 0.103 1 139 2067 55 PRO CD C 51.678 0.147 1 140 2068 56 THR H H 7.778 0.007 1 141 2068 56 THR HA H 4.297 0.004 1 142 2068 56 THR HB H 4.205 0.015 1 143 2068 56 THR HG1 H 5.019 0.006 1 144 2068 56 THR HG2 H 0.899 0.007 1 145 2068 56 THR C C 173.834 0.003 1 146 2068 56 THR CA C 60.886 0.197 1 147 2068 56 THR CB C 74.279 0.187 1 148 2068 56 THR CG2 C 21.320 0.118 1 149 2068 56 THR N N 107.836 0.045 1 150 2069 57 PHE H H 8.838 0.004 1 151 2069 57 PHE HA H 5.911 0.015 1 152 2069 57 PHE HB2 H 3.013 0.009 2 153 2069 57 PHE HB3 H 3.478 0.011 2 154 2069 57 PHE HD1 H 7.167 0.011 1 155 2069 57 PHE HD2 H 7.167 0.011 1 156 2069 57 PHE HE1 H 6.895 0.014 1 157 2069 57 PHE HE2 H 6.895 0.014 1 158 2069 57 PHE HZ H 6.813 0.007 1 159 2069 57 PHE C C 179.925 0.014 1 160 2069 57 PHE CA C 57.971 0.176 1 161 2069 57 PHE CB C 37.692 0.091 1 162 2069 57 PHE CD1 C 127.180 0.133 1 163 2069 57 PHE CD2 C 127.180 0.133 1 164 2069 57 PHE CE1 C 129.590 0.131 1 165 2069 57 PHE CE2 C 129.590 0.131 1 166 2069 57 PHE CZ C 126.181 0.000 1 167 2069 57 PHE N N 116.188 0.016 1 168 2070 58 GLU H H 8.751 0.004 1 169 2070 58 GLU HA H 3.782 0.007 1 170 2070 58 GLU HB2 H 2.009 0.017 2 171 2070 58 GLU HB3 H 2.028 0.016 2 172 2070 58 GLU HG2 H 2.272 0.008 2 173 2070 58 GLU HG3 H 2.272 0.008 2 174 2070 58 GLU C C 175.193 0.012 1 175 2070 58 GLU CA C 61.686 0.194 1 176 2070 58 GLU CB C 30.262 0.110 1 177 2070 58 GLU CG C 37.519 0.108 1 178 2070 58 GLU N N 123.419 0.076 1 179 2071 59 ASP H H 8.020 0.003 1 180 2071 59 ASP HA H 4.557 0.009 1 181 2071 59 ASP HB2 H 2.672 0.006 2 182 2071 59 ASP HB3 H 3.153 0.008 2 183 2071 59 ASP C C 177.186 0.032 1 184 2071 59 ASP CA C 54.194 0.173 1 185 2071 59 ASP CB C 40.967 0.125 1 186 2071 59 ASP N N 115.757 0.034 1 187 2072 60 GLY H H 8.183 0.007 1 188 2072 60 GLY HA2 H 3.682 0.008 2 189 2072 60 GLY HA3 H 4.365 0.009 2 190 2072 60 GLY C C 173.572 0.000 1 191 2072 60 GLY CA C 45.936 0.118 1 192 2072 60 GLY N N 107.700 0.026 1 193 2073 61 SER H H 8.160 0.006 1 194 2073 61 SER HA H 4.529 0.011 1 195 2073 61 SER HB2 H 4.021 0.007 2 196 2073 61 SER HB3 H 4.300 0.008 2 197 2073 61 SER C C 173.323 0.003 1 198 2073 61 SER CA C 59.795 0.185 1 199 2073 61 SER CB C 66.875 0.128 1 200 2073 61 SER N N 116.648 0.087 1 201 2074 62 LYS H H 8.846 0.006 1 202 2074 62 LYS HA H 4.225 0.009 1 203 2074 62 LYS HB2 H 1.529 0.009 2 204 2074 62 LYS HB3 H 2.220 0.007 2 205 2074 62 LYS HG2 H 1.319 0.014 2 206 2074 62 LYS HG3 H 1.160 0.004 2 207 2074 62 LYS HD2 H 1.564 0.013 2 208 2074 62 LYS HD3 H 1.672 0.014 2 209 2074 62 LYS HE2 H 2.877 0.015 2 210 2074 62 LYS HE3 H 2.836 0.009 2 211 2074 62 LYS C C 175.360 0.004 1 212 2074 62 LYS CA C 56.491 0.211 1 213 2074 62 LYS CB C 34.218 0.150 1 214 2074 62 LYS CG C 26.419 0.221 1 215 2074 62 LYS CD C 30.778 0.134 1 216 2074 62 LYS CE C 43.352 0.100 1 217 2074 62 LYS N N 114.944 0.034 1 218 2075 63 GLU H H 7.659 0.006 1 219 2075 63 GLU HA H 5.527 0.007 1 220 2075 63 GLU HB2 H 2.002 0.002 2 221 2075 63 GLU HB3 H 2.069 0.014 2 222 2075 63 GLU HG2 H 2.068 0.005 2 223 2075 63 GLU HG3 H 2.152 0.006 2 224 2075 63 GLU C C 174.223 0.003 1 225 2075 63 GLU CA C 56.807 0.113 1 226 2075 63 GLU CB C 34.330 0.116 1 227 2075 63 GLU CG C 37.689 0.083 1 228 2075 63 GLU N N 120.359 0.048 1 229 2076 64 LYS H H 9.449 0.008 1 230 2076 64 LYS HA H 4.764 0.009 1 231 2076 64 LYS HB2 H 1.528 0.011 2 232 2076 64 LYS HB3 H 1.528 0.010 2 233 2076 64 LYS HG2 H 1.159 0.011 2 234 2076 64 LYS HG3 H 1.443 0.008 2 235 2076 64 LYS HD2 H 1.492 0.005 2 236 2076 64 LYS HD3 H 1.492 0.005 2 237 2076 64 LYS HE2 H 2.861 0.008 2 238 2076 64 LYS HE3 H 2.894 0.005 2 239 2076 64 LYS C C 174.322 0.000 1 240 2076 64 LYS CA C 56.721 0.060 1 241 2076 64 LYS CB C 36.921 0.139 1 242 2076 64 LYS CG C 25.633 0.284 1 243 2076 64 LYS CD C 30.701 0.150 1 244 2076 64 LYS CE C 42.643 0.111 1 245 2076 64 LYS N N 126.919 0.029 1 246 2077 65 THR H H 9.352 0.013 1 247 2077 65 THR HA H 4.773 0.014 1 248 2077 65 THR HB H 3.903 0.012 1 249 2077 65 THR HG2 H 0.996 0.013 1 250 2077 65 THR C C 173.846 0.003 1 251 2077 65 THR CA C 63.576 0.098 1 252 2077 65 THR CB C 71.031 0.211 1 253 2077 65 THR CG2 C 22.694 0.078 1 254 2077 65 THR N N 126.096 0.039 1 255 2078 66 ILE H H 9.304 0.006 1 256 2078 66 ILE HA H 4.652 0.007 1 257 2078 66 ILE HB H 1.957 0.009 1 258 2078 66 ILE HG12 H 1.555 0.006 2 259 2078 66 ILE HG13 H 1.300 0.005 2 260 2078 66 ILE HG2 H 0.814 0.006 1 261 2078 66 ILE HD1 H 1.048 0.013 1 262 2078 66 ILE C C 174.203 0.000 1 263 2078 66 ILE CA C 59.109 0.108 1 264 2078 66 ILE CB C 40.624 0.125 1 265 2078 66 ILE CG1 C 28.559 0.129 1 266 2078 66 ILE CG2 C 18.870 0.178 1 267 2078 66 ILE CD1 C 15.673 0.234 1 268 2078 66 ILE N N 129.645 0.021 1 269 2079 67 PRO HA H 4.189 0.011 1 270 2079 67 PRO HB2 H 2.299 0.009 2 271 2079 67 PRO HB3 H 1.928 0.015 2 272 2079 67 PRO HG2 H 1.930 0.010 2 273 2079 67 PRO HG3 H 2.145 0.007 2 274 2079 67 PRO HD2 H 3.770 0.008 2 275 2079 67 PRO HD3 H 3.965 0.005 2 276 2079 67 PRO C C 177.203 0.000 1 277 2079 67 PRO CA C 65.395 0.179 1 278 2079 67 PRO CB C 32.949 0.179 1 279 2079 67 PRO CG C 28.602 0.095 1 280 2079 67 PRO CD C 53.260 0.111 1 281 2080 68 GLY H H 8.794 0.004 1 282 2080 68 GLY HA2 H 3.624 0.003 2 283 2080 68 GLY HA3 H 4.168 0.011 2 284 2080 68 GLY C C 173.469 0.000 1 285 2080 68 GLY CA C 46.652 0.173 1 286 2080 68 GLY N N 112.992 0.047 1 287 2081 69 GLN H H 7.899 0.007 1 288 2081 69 GLN HA H 4.027 0.010 1 289 2081 69 GLN HB2 H 1.568 0.008 2 290 2081 69 GLN HB3 H 1.128 0.005 2 291 2081 69 GLN HG2 H 2.039 0.008 2 292 2081 69 GLN HG3 H 1.684 0.007 2 293 2081 69 GLN HE21 H 7.068 0.004 1 294 2081 69 GLN HE22 H 6.481 0.003 1 295 2081 69 GLN C C 174.387 0.011 1 296 2081 69 GLN CA C 57.712 0.154 1 297 2081 69 GLN CB C 31.036 0.148 1 298 2081 69 GLN CG C 34.148 0.197 1 299 2081 69 GLN N N 117.114 0.017 1 300 2081 69 GLN NE2 N 105.832 0.075 1 301 2082 70 GLY H H 7.872 0.004 1 302 2082 70 GLY HA2 H 3.504 0.011 2 303 2082 70 GLY HA3 H 3.888 0.014 2 304 2082 70 GLY C C 171.246 0.000 1 305 2082 70 GLY CA C 46.766 0.110 1 306 2082 70 GLY N N 104.262 0.061 1 307 2083 71 THR H H 7.130 0.016 1 308 2083 71 THR HA H 5.094 0.008 1 309 2083 71 THR HB H 3.503 0.011 1 310 2083 71 THR HG2 H 1.056 0.011 1 311 2083 71 THR C C 174.480 0.003 1 312 2083 71 THR CA C 62.586 0.171 1 313 2083 71 THR CB C 74.044 0.227 1 314 2083 71 THR CG2 C 23.194 0.229 1 315 2083 71 THR N N 113.699 0.070 1 316 2084 72 TYR H H 9.696 0.006 1 317 2084 72 TYR HA H 5.963 0.015 1 318 2084 72 TYR HB2 H 2.977 0.007 2 319 2084 72 TYR HB3 H 2.677 0.015 2 320 2084 72 TYR HD1 H 7.005 0.014 1 321 2084 72 TYR HD2 H 7.005 0.014 1 322 2084 72 TYR HE1 H 6.532 0.005 1 323 2084 72 TYR HE2 H 6.532 0.005 1 324 2084 72 TYR C C 176.032 0.006 1 325 2084 72 TYR CA C 59.108 0.219 1 326 2084 72 TYR CB C 43.465 0.128 1 327 2084 72 TYR CD1 C 130.686 0.192 1 328 2084 72 TYR CD2 C 130.686 0.192 1 329 2084 72 TYR CE1 C 116.910 0.068 1 330 2084 72 TYR CE2 C 116.910 0.068 1 331 2084 72 TYR N N 128.777 0.026 1 332 2085 73 THR H H 9.672 0.010 1 333 2085 73 THR HA H 5.384 0.009 1 334 2085 73 THR HB H 4.327 0.010 1 335 2085 73 THR HG2 H 1.301 0.008 1 336 2085 73 THR C C 172.676 0.012 1 337 2085 73 THR CA C 61.812 0.134 1 338 2085 73 THR CB C 73.076 0.148 1 339 2085 73 THR CG2 C 24.904 0.099 1 340 2085 73 THR N N 113.067 0.116 1 341 2086 74 ILE H H 7.827 0.009 1 342 2086 74 ILE HA H 5.301 0.011 1 343 2086 74 ILE HB H 1.415 0.013 1 344 2086 74 ILE HG12 H 1.323 0.015 2 345 2086 74 ILE HG13 H 1.145 0.012 2 346 2086 74 ILE HG2 H 0.186 0.010 1 347 2086 74 ILE HD1 H 0.386 0.013 1 348 2086 74 ILE C C 173.303 0.000 1 349 2086 74 ILE CA C 60.200 0.105 1 350 2086 74 ILE CB C 42.794 0.056 1 351 2086 74 ILE CG1 C 29.249 0.165 1 352 2086 74 ILE CG2 C 15.063 0.092 1 353 2086 74 ILE CD1 C 17.126 0.213 1 354 2086 74 ILE N N 119.437 0.084 1 355 2087 75 VAL HA H 4.882 0.008 1 356 2087 75 VAL HB H 2.501 0.005 1 357 2087 75 VAL HG1 H 0.960 0.014 2 358 2087 75 VAL HG2 H 0.961 0.015 2 359 2087 75 VAL CB C 32.400 0.074 1 360 2087 75 VAL CG1 C 22.767 0.018 2 361 2087 75 VAL CG2 C 22.767 0.017 2 362 2088 76 PRO HA H 4.270 0.009 1 363 2088 76 PRO HB2 H 2.309 0.009 2 364 2088 76 PRO HB3 H 1.897 0.005 2 365 2088 76 PRO HG2 H 2.072 0.010 1 366 2088 76 PRO HG3 H 2.072 0.010 1 367 2088 76 PRO HD2 H 3.756 0.009 2 368 2088 76 PRO HD3 H 3.850 0.007 2 369 2088 76 PRO C C 176.511 0.011 1 370 2088 76 PRO CA C 67.513 0.148 1 371 2088 76 PRO CB C 33.379 0.289 1 372 2088 76 PRO CG C 29.096 0.112 1 373 2088 76 PRO CD C 52.675 0.077 1 374 2089 77 ASP H H 7.729 0.005 1 375 2089 77 ASP HA H 4.442 0.012 1 376 2089 77 ASP HB2 H 2.521 0.012 2 377 2089 77 ASP HB3 H 3.038 0.009 2 378 2089 77 ASP C C 177.569 0.037 1 379 2089 77 ASP CA C 55.236 0.157 1 380 2089 77 ASP CB C 40.740 0.194 1 381 2089 77 ASP N N 112.890 0.029 1 382 2090 78 GLY H H 8.686 0.004 1 383 2090 78 GLY HA2 H 4.464 0.010 2 384 2090 78 GLY HA3 H 3.233 0.005 2 385 2090 78 GLY C C 173.319 0.012 1 386 2090 78 GLY CA C 46.027 0.108 1 387 2090 78 GLY N N 107.627 0.027 1 388 2091 79 THR H H 8.028 0.006 1 389 2091 79 THR HA H 4.150 0.002 1 390 2091 79 THR HB H 3.945 0.014 1 391 2091 79 THR HG2 H 0.994 0.004 1 392 2091 79 THR C C 174.443 0.000 1 393 2091 79 THR CA C 65.791 0.205 1 394 2091 79 THR CB C 69.138 0.000 1 395 2091 79 THR CG2 C 20.267 0.049 1 396 2091 79 THR N N 116.415 0.044 1 397 2092 80 VAL HA H 5.026 0.009 1 398 2092 80 VAL HB H 1.802 0.010 1 399 2092 80 VAL HG1 H 1.447 0.012 2 400 2092 80 VAL HG2 H 0.987 0.012 2 401 2092 80 VAL C C 174.766 0.000 1 402 2092 80 VAL CA C 61.645 0.149 1 403 2092 80 VAL CB C 34.163 0.234 1 404 2092 80 VAL CG1 C 25.971 0.155 2 405 2092 80 VAL CG2 C 23.478 0.101 2 406 2093 81 THR H H 9.337 0.003 1 407 2093 81 THR HA H 5.416 0.010 1 408 2093 81 THR HB H 3.931 0.004 1 409 2093 81 THR HG2 H 1.127 0.004 1 410 2093 81 THR C C 174.432 0.024 1 411 2093 81 THR CA C 62.105 0.100 1 412 2093 81 THR CB C 72.108 0.196 1 413 2093 81 THR CG2 C 21.816 0.040 1 414 2093 81 THR N N 121.565 0.020 1 415 2094 82 PHE H H 9.641 0.023 1 416 2094 82 PHE HA H 5.219 0.010 1 417 2094 82 PHE HB2 H 2.760 0.007 1 418 2094 82 PHE HB3 H 2.760 0.007 1 419 2094 82 PHE HD1 H 7.009 0.012 1 420 2094 82 PHE HD2 H 7.009 0.012 1 421 2094 82 PHE HE1 H 7.096 0.010 1 422 2094 82 PHE HE2 H 7.096 0.010 1 423 2094 82 PHE HZ H 6.892 0.010 1 424 2094 82 PHE C C 174.426 0.006 1 425 2094 82 PHE CA C 57.786 0.123 1 426 2094 82 PHE CB C 42.589 0.135 1 427 2094 82 PHE CD1 C 128.153 0.100 1 428 2094 82 PHE CD2 C 128.153 0.100 1 429 2094 82 PHE CE1 C 130.168 0.113 1 430 2094 82 PHE CE2 C 130.168 0.113 1 431 2094 82 PHE CZ C 126.402 0.104 1 432 2094 82 PHE N N 125.698 0.075 1 433 2095 83 THR H H 8.186 0.004 1 434 2095 83 THR HA H 4.375 0.006 1 435 2095 83 THR HB H 3.698 0.007 1 436 2095 83 THR HG2 H 1.045 0.011 1 437 2095 83 THR C C 173.122 0.000 1 438 2095 83 THR CA C 60.342 0.184 1 439 2095 83 THR CB C 70.369 0.211 1 440 2095 83 THR CG2 C 22.056 0.194 1 441 2095 83 THR N N 126.123 0.075 1 442 2096 84 PRO C C 176.497 0.000 1 443 2096 84 PRO CA C 62.756 0.000 1 444 2096 84 PRO CB C 32.405 0.000 1 445 2097 85 ASP H H 8.270 0.014 1 446 2097 85 ASP HA H 4.351 0.009 1 447 2097 85 ASP HB2 H 2.462 0.004 2 448 2097 85 ASP HB3 H 2.146 0.007 2 449 2097 85 ASP C C 178.426 0.006 1 450 2097 85 ASP CA C 55.900 0.012 1 451 2097 85 ASP CB C 42.641 0.106 1 452 2097 85 ASP N N 122.542 0.073 1 453 2098 86 LYS H H 8.848 0.005 1 454 2098 86 LYS HA H 3.810 0.009 1 455 2098 86 LYS HB2 H 1.834 0.012 2 456 2098 86 LYS HB3 H 1.846 0.014 2 457 2098 86 LYS HG2 H 1.487 0.013 1 458 2098 86 LYS HG3 H 1.487 0.013 1 459 2098 86 LYS HD2 H 1.687 0.008 2 460 2098 86 LYS HD3 H 1.686 0.008 2 461 2098 86 LYS HE2 H 2.994 0.009 2 462 2098 86 LYS HE3 H 2.994 0.009 2 463 2098 86 LYS C C 177.001 0.006 1 464 2098 86 LYS CA C 60.947 0.207 1 465 2098 86 LYS CB C 33.534 0.188 1 466 2098 86 LYS CG C 26.011 0.123 1 467 2098 86 LYS CD C 30.177 0.139 1 468 2098 86 LYS CE C 43.285 0.145 1 469 2098 86 LYS N N 125.120 0.026 1 470 2099 87 GLN H H 8.602 0.003 1 471 2099 87 GLN HA H 4.243 0.008 1 472 2099 87 GLN HB2 H 1.963 0.010 2 473 2099 87 GLN HB3 H 2.225 0.006 2 474 2099 87 GLN HG2 H 2.287 0.002 2 475 2099 87 GLN HG3 H 2.363 0.008 2 476 2099 87 GLN C C 175.691 0.007 1 477 2099 87 GLN CA C 56.623 0.222 1 478 2099 87 GLN CB C 29.886 0.134 1 479 2099 87 GLN CG C 35.199 0.062 1 480 2099 87 GLN N N 114.166 0.023 1 481 2100 88 PHE H H 7.561 0.006 1 482 2100 88 PHE HA H 4.248 0.015 1 483 2100 88 PHE HB2 H 3.176 0.007 2 484 2100 88 PHE HB3 H 2.834 0.012 2 485 2100 88 PHE HD1 H 7.043 0.008 1 486 2100 88 PHE HD2 H 7.043 0.008 1 487 2100 88 PHE HE1 H 7.003 0.004 1 488 2100 88 PHE HE2 H 7.003 0.004 1 489 2100 88 PHE HZ H 6.624 0.006 1 490 2100 88 PHE C C 173.866 0.021 1 491 2100 88 PHE CA C 61.366 0.322 1 492 2100 88 PHE CB C 41.529 0.159 1 493 2100 88 PHE CD1 C 129.037 0.126 1 494 2100 88 PHE CD2 C 129.037 0.126 1 495 2100 88 PHE CZ C 126.005 0.097 1 496 2100 88 PHE N N 121.009 0.038 1 497 2101 89 VAL H H 7.128 0.006 1 498 2101 89 VAL HA H 3.701 0.019 1 499 2101 89 VAL HB H 1.686 0.012 1 500 2101 89 VAL HG1 H 0.742 0.007 2 501 2101 89 VAL HG2 H 0.686 0.010 2 502 2101 89 VAL C C 173.215 0.000 1 503 2101 89 VAL CA C 62.281 0.265 1 504 2101 89 VAL CB C 35.903 0.069 1 505 2101 89 VAL CG1 C 22.670 0.086 2 506 2101 89 VAL CG2 C 22.427 0.153 2 507 2101 89 VAL N N 125.039 0.046 1 508 2104 92 PRO HA H 4.260 0.009 1 509 2104 92 PRO HB2 H 1.296 0.008 2 510 2104 92 PRO HB3 H 1.384 0.008 2 511 2104 92 PRO HG2 H 0.726 0.009 2 512 2104 92 PRO HG3 H 0.914 0.005 2 513 2104 92 PRO HD2 H 3.839 0.002 2 514 2104 92 PRO HD3 H 3.626 0.005 2 515 2104 92 PRO C C 175.279 0.000 1 516 2104 92 PRO CA C 62.689 0.103 1 517 2104 92 PRO CB C 33.497 0.097 1 518 2104 92 PRO CG C 27.942 0.177 1 519 2104 92 PRO CD C 51.705 0.172 1 520 2105 93 ASP H H 9.135 0.004 1 521 2105 93 ASP HA H 4.520 0.004 1 522 2105 93 ASP HB2 H 2.649 0.007 2 523 2105 93 ASP HB3 H 2.511 0.004 2 524 2105 93 ASP C C 175.027 0.000 1 525 2105 93 ASP CA C 54.449 0.125 1 526 2105 93 ASP CB C 40.526 0.141 1 527 2105 93 ASP N N 124.207 0.027 1 528 2106 94 PRO HA H 4.486 0.007 1 529 2106 94 PRO HB2 H 1.557 0.005 2 530 2106 94 PRO HB3 H 2.164 0.004 2 531 2106 94 PRO HG2 H 1.899 0.005 2 532 2106 94 PRO HG3 H 1.900 0.005 2 533 2106 94 PRO HD2 H 3.569 0.007 2 534 2106 94 PRO HD3 H 3.965 0.008 2 535 2106 94 PRO CA C 64.236 0.126 1 536 2106 94 PRO CB C 34.071 0.166 1 537 2106 94 PRO CG C 28.657 0.163 1 538 2106 94 PRO CD C 52.370 0.132 1 539 2107 95 VAL H H 7.185 0.005 1 540 2107 95 VAL HA H 4.295 0.003 1 541 2107 95 VAL HB H 2.028 0.004 1 542 2107 95 VAL HG1 H 0.354 0.008 2 543 2107 95 VAL HG2 H 0.016 0.018 2 544 2107 95 VAL C C 172.764 0.013 1 545 2107 95 VAL CA C 59.972 0.229 1 546 2107 95 VAL CB C 35.038 0.081 1 547 2107 95 VAL CG1 C 22.715 0.037 2 548 2107 95 VAL CG2 C 23.460 0.111 2 549 2107 95 VAL N N 119.165 0.035 1 550 2108 96 THR H H 8.273 0.004 1 551 2108 96 THR HA H 4.663 0.013 1 552 2108 96 THR HB H 3.974 0.007 1 553 2108 96 THR HG2 H 1.103 0.012 1 554 2108 96 THR C C 173.355 0.008 1 555 2108 96 THR CA C 63.525 0.068 1 556 2108 96 THR CB C 70.711 0.249 1 557 2108 96 THR CG2 C 23.126 0.311 1 558 2108 96 THR N N 121.847 0.041 1 559 2109 97 VAL H H 9.428 0.009 1 560 2109 97 VAL HA H 4.550 0.013 1 561 2109 97 VAL HB H 2.041 0.011 1 562 2109 97 VAL HG1 H 0.992 0.013 2 563 2109 97 VAL HG2 H 0.992 0.013 2 564 2109 97 VAL C C 173.312 0.000 1 565 2109 97 VAL CA C 62.517 0.216 1 566 2109 97 VAL CB C 34.754 0.043 1 567 2109 97 VAL CG1 C 23.507 0.098 2 568 2109 97 VAL CG2 C 23.503 0.097 2 569 2109 97 VAL N N 127.506 0.035 1 570 2110 98 LYS H H 9.369 0.005 1 571 2110 98 LYS HA H 5.222 0.008 1 572 2110 98 LYS HB2 H 1.508 0.010 2 573 2110 98 LYS HB3 H 1.299 0.007 2 574 2110 98 LYS HG2 H 1.084 0.014 2 575 2110 98 LYS HG3 H 1.296 0.007 2 576 2110 98 LYS HD2 H 1.489 0.007 2 577 2110 98 LYS HD3 H 1.584 0.010 2 578 2110 98 LYS HE2 H 2.754 0.012 2 579 2110 98 LYS HE3 H 2.754 0.012 2 580 2110 98 LYS C C 175.074 0.004 1 581 2110 98 LYS CA C 55.872 0.150 1 582 2110 98 LYS CB C 38.438 0.114 1 583 2110 98 LYS CG C 25.587 0.367 1 584 2110 98 LYS CD C 31.377 0.187 1 585 2110 98 LYS CE C 42.763 0.088 1 586 2110 98 LYS N N 126.064 0.035 1 587 2111 99 ARG H H 8.730 0.005 1 588 2111 99 ARG HA H 4.462 0.012 1 589 2111 99 ARG HB2 H 1.665 0.010 2 590 2111 99 ARG HB3 H 1.667 0.010 2 591 2111 99 ARG HG2 H 0.742 0.008 2 592 2111 99 ARG HG3 H 0.826 0.020 2 593 2111 99 ARG HD2 H 2.326 0.009 2 594 2111 99 ARG HD3 H 2.709 0.005 2 595 2111 99 ARG C C 173.723 0.000 1 596 2111 99 ARG CA C 56.590 0.121 1 597 2111 99 ARG CB C 35.092 0.109 1 598 2111 99 ARG CD C 44.976 0.054 1 599 2111 99 ARG N N 124.368 0.033 1 600 2112 100 VAL H H 8.132 0.009 1 601 2112 100 VAL HA H 5.050 0.015 1 602 2112 100 VAL HB H 1.776 0.004 1 603 2112 100 VAL HG1 H 0.772 0.010 2 604 2112 100 VAL HG2 H 0.824 0.015 2 605 2112 100 VAL C C 175.636 0.012 1 606 2112 100 VAL CA C 60.632 0.279 1 607 2112 100 VAL CB C 37.226 0.189 1 608 2112 100 VAL CG1 C 22.577 0.035 2 609 2112 100 VAL CG2 C 21.036 0.087 2 610 2112 100 VAL N N 112.191 0.109 1 611 2113 101 ASP H H 8.362 0.004 1 612 2113 101 ASP HA H 4.862 0.022 1 613 2113 101 ASP HB2 H 3.068 0.006 2 614 2113 101 ASP HB3 H 2.425 0.008 2 615 2113 101 ASP C C 179.508 0.001 1 616 2113 101 ASP CA C 53.569 0.087 1 617 2113 101 ASP CB C 42.771 0.088 1 618 2113 101 ASP N N 121.179 0.043 1 619 2114 102 LYS H H 8.191 0.006 1 620 2114 102 LYS HA H 3.970 0.007 1 621 2114 102 LYS HB2 H 1.647 0.006 2 622 2114 102 LYS HB3 H 1.964 0.008 2 623 2114 102 LYS HG2 H 1.296 0.007 2 624 2114 102 LYS HG3 H 1.521 0.004 2 625 2114 102 LYS HD2 H 1.642 0.009 2 626 2114 102 LYS HD3 H 1.642 0.009 2 627 2114 102 LYS HE2 H 3.034 0.007 2 628 2114 102 LYS HE3 H 3.034 0.007 2 629 2114 102 LYS C C 176.247 0.006 1 630 2114 102 LYS CA C 60.067 0.141 1 631 2114 102 LYS CB C 33.502 0.110 1 632 2114 102 LYS CG C 26.922 0.099 1 633 2114 102 LYS CD C 29.875 0.176 1 634 2114 102 LYS CE C 42.904 0.134 1 635 2114 102 LYS N N 116.475 0.042 1 636 2115 103 ASN H H 8.293 0.006 1 637 2115 103 ASN HA H 4.960 0.009 1 638 2115 103 ASN HB2 H 2.991 0.006 2 639 2115 103 ASN HB3 H 2.991 0.006 2 640 2115 103 ASN HD21 H 7.883 0.008 1 641 2115 103 ASN HD22 H 6.965 0.007 1 642 2115 103 ASN C C 176.062 0.003 1 643 2115 103 ASN CA C 53.612 0.094 1 644 2115 103 ASN CB C 39.964 0.236 1 645 2115 103 ASN N N 116.525 0.035 1 646 2115 103 ASN ND2 N 112.807 0.046 1 647 2116 104 GLY H H 8.346 0.006 1 648 2116 104 GLY HA2 H 3.427 0.004 2 649 2116 104 GLY HA3 H 4.273 0.007 2 650 2116 104 GLY C C 173.811 0.037 1 651 2116 104 GLY CA C 46.052 0.107 1 652 2116 104 GLY N N 108.840 0.039 1 653 2117 105 THR H H 8.411 0.004 1 654 2117 105 THR HA H 4.412 0.004 1 655 2117 105 THR HB H 4.258 0.013 1 656 2117 105 THR HG2 H 1.285 0.006 1 657 2117 105 THR C C 172.732 0.000 1 658 2117 105 THR CA C 61.849 0.115 1 659 2117 105 THR CB C 70.065 0.217 1 660 2117 105 THR CG2 C 23.417 0.025 1 661 2117 105 THR N N 123.395 0.058 1 662 2118 106 PRO HA H 5.013 0.012 1 663 2118 106 PRO HB2 H 2.122 0.012 2 664 2118 106 PRO HB3 H 1.881 0.007 2 665 2118 106 PRO HG2 H 1.935 0.014 2 666 2118 106 PRO HG3 H 2.140 0.006 2 667 2118 106 PRO HD2 H 4.142 0.010 2 668 2118 106 PRO HD3 H 3.772 0.011 2 669 2118 106 PRO C C 175.885 0.002 1 670 2118 106 PRO CA C 63.719 0.188 1 671 2118 106 PRO CB C 33.811 0.179 1 672 2118 106 PRO CG C 28.749 0.143 1 673 2118 106 PRO CD C 52.611 0.097 1 674 2119 107 VAL H H 8.825 0.004 1 675 2119 107 VAL HA H 4.507 0.012 1 676 2119 107 VAL HB H 1.815 0.007 1 677 2119 107 VAL HG1 H 0.792 0.010 2 678 2119 107 VAL HG2 H 0.875 0.009 2 679 2119 107 VAL C C 174.775 0.012 1 680 2119 107 VAL CA C 61.831 0.197 1 681 2119 107 VAL CB C 35.866 0.174 1 682 2119 107 VAL CG1 C 21.687 0.065 2 683 2119 107 VAL CG2 C 22.661 0.085 2 684 2119 107 VAL N N 122.113 0.025 1 685 2120 108 THR H H 8.372 0.007 1 686 2120 108 THR HA H 5.984 0.018 1 687 2120 108 THR HB H 4.134 0.007 1 688 2120 108 THR HG2 H 1.078 0.010 1 689 2120 108 THR C C 174.228 0.009 1 690 2120 108 THR CA C 60.085 0.057 1 691 2120 108 THR CB C 73.557 0.233 1 692 2120 108 THR CG2 C 22.300 0.157 1 693 2120 108 THR N N 113.252 0.048 1 694 2121 109 ALA H H 8.904 0.007 1 695 2121 109 ALA HA H 4.661 0.009 1 696 2121 109 ALA HB H 0.836 0.009 1 697 2121 109 ALA C C 176.191 0.000 1 698 2121 109 ALA CA C 52.603 0.097 1 699 2121 109 ALA CB C 24.782 0.162 1 700 2121 109 ALA N N 121.153 0.078 1 701 2122 110 THR H H 8.265 0.005 1 702 2122 110 THR HA H 5.507 0.011 1 703 2122 110 THR HB H 4.670 0.000 1 704 2122 110 THR HG2 H 1.092 0.000 1 705 2122 110 THR N N 109.478 0.112 1 706 2123 111 TYR HA H 5.440 0.013 1 707 2123 111 TYR HB2 H 2.753 0.011 2 708 2123 111 TYR HB3 H 2.591 0.006 2 709 2123 111 TYR HD1 H 6.872 0.010 1 710 2123 111 TYR HD2 H 6.872 0.010 1 711 2123 111 TYR HE1 H 6.412 0.011 1 712 2123 111 TYR HE2 H 6.412 0.011 1 713 2123 111 TYR C C 172.982 0.000 1 714 2123 111 TYR CA C 56.737 0.031 1 715 2123 111 TYR CB C 41.768 0.085 1 716 2123 111 TYR CD1 C 129.586 0.117 1 717 2123 111 TYR CD2 C 129.586 0.117 1 718 2123 111 TYR CE1 C 114.858 0.158 1 719 2123 111 TYR CE2 C 114.858 0.158 1 720 2124 112 SER H H 7.631 0.006 1 721 2124 112 SER HA H 4.833 0.004 1 722 2124 112 SER HB2 H 3.675 0.003 2 723 2124 112 SER HB3 H 3.608 0.009 2 724 2124 112 SER C C 171.522 0.000 1 725 2124 112 SER CA C 54.948 0.005 1 726 2124 112 SER CB C 65.504 0.186 1 727 2124 112 SER N N 120.774 0.069 1 728 2127 115 PHE HA H 5.213 0.006 1 729 2127 115 PHE HB2 H 2.819 0.003 2 730 2127 115 PHE HB3 H 2.697 0.002 2 731 2127 115 PHE C C 176.778 0.000 1 732 2127 115 PHE CA C 57.802 0.031 1 733 2127 115 PHE CB C 43.381 0.060 1 734 2128 116 THR H H 9.052 0.013 1 735 2128 116 THR HA H 4.217 0.000 1 736 2128 116 THR HB H 4.475 0.008 1 737 2128 116 THR HG2 H 1.055 0.008 1 738 2128 116 THR CA C 61.382 0.036 1 739 2128 116 THR CB C 71.132 0.121 1 740 2128 116 THR CG2 C 22.592 0.043 1 741 2128 116 THR N N 117.537 0.074 1 742 2129 117 LYS H H 8.583 0.008 1 743 2129 117 LYS HA H 4.301 0.007 1 744 2129 117 LYS HB2 H 1.767 0.016 2 745 2129 117 LYS HB3 H 1.780 0.023 2 746 2129 117 LYS HG2 H 1.455 0.005 2 747 2129 117 LYS HG3 H 1.455 0.005 2 748 2129 117 LYS HD2 H 1.686 0.015 2 749 2129 117 LYS HD3 H 1.685 0.015 2 750 2129 117 LYS HE2 H 2.982 0.006 2 751 2129 117 LYS HE3 H 2.982 0.006 2 752 2129 117 LYS C C 176.376 0.005 1 753 2129 117 LYS CA C 58.302 0.211 1 754 2129 117 LYS CB C 34.538 0.169 1 755 2129 117 LYS CG C 25.953 0.119 1 756 2129 117 LYS CD C 30.291 0.080 1 757 2129 117 LYS CE C 43.382 0.083 1 758 2129 117 LYS N N 122.662 0.049 1 759 2130 118 VAL H H 8.085 0.008 1 760 2130 118 VAL HA H 4.062 0.006 1 761 2130 118 VAL HB H 2.039 0.005 1 762 2130 118 VAL HG1 H 0.960 0.012 2 763 2130 118 VAL HG2 H 0.957 0.012 2 764 2130 118 VAL C C 180.942 0.000 1 765 2130 118 VAL CA C 65.116 0.157 1 766 2130 118 VAL CB C 34.189 0.066 1 767 2130 118 VAL CG1 C 22.613 0.117 1 768 2130 118 VAL CG2 C 22.613 0.117 1 769 2130 118 VAL N N 127.867 0.063 1 stop_ save_