data_19449 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of a BolA-like hypothetical protein RP812 from RICKETTSIA PROWAZEKII, SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (SSGCID) ; _BMRB_accession_number 19449 _BMRB_flat_file_name bmr19449.str _Entry_type original _Submission_date 2013-08-22 _Accession_date 2013-08-22 _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 Chen Yu . . 2 BARNWAL RAVI . . 3 Yang Fan . . 4 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 403 "13C chemical shifts" 320 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-08 original author . stop_ _Original_release_date 2013-10-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of a BolA-like hypothetical protein RP812 from RICKETTSIA PROWAZEKII, SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (SSGCID) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Yu . . 2 BARNWAL Ravi . . 3 Yang Fan . . 4 Varani Gabriele . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BolA-like hypothetical protein RP812' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BolA-like hypothetical protein RP812' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8541.002 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; MAISAEELEKILKKSFPSSV IKITDLVGDQDHYALEISDA QFNGLSLINQHKLVKNALSE ILNKKLHSISIKTIS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ILE 4 SER 5 ALA 6 GLU 7 GLU 8 LEU 9 GLU 10 LYS 11 ILE 12 LEU 13 LYS 14 LYS 15 SER 16 PHE 17 PRO 18 SER 19 SER 20 VAL 21 ILE 22 LYS 23 ILE 24 THR 25 ASP 26 LEU 27 VAL 28 GLY 29 ASP 30 GLN 31 ASP 32 HIS 33 TYR 34 ALA 35 LEU 36 GLU 37 ILE 38 SER 39 ASP 40 ALA 41 GLN 42 PHE 43 ASN 44 GLY 45 LEU 46 SER 47 LEU 48 ILE 49 ASN 50 GLN 51 HIS 52 LYS 53 LEU 54 VAL 55 LYS 56 ASN 57 ALA 58 LEU 59 SER 60 GLU 61 ILE 62 LEU 63 ASN 64 LYS 65 LYS 66 LEU 67 HIS 68 SER 69 ILE 70 SER 71 ILE 72 LYS 73 THR 74 ILE 75 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MCQ "Nmr Structure Of A Bola-like Hypothetical Protein Rp812 From Rickettsia Prowazekii, Seattle Structural Genomics Center For Infe" 100.00 77 100.00 100.00 4.12e-43 EMBL CAA15238 "unknown [Rickettsia prowazekii str. Madrid E]" 100.00 77 100.00 100.00 4.12e-43 GB ADE30378 "BolA-like protein [Rickettsia prowazekii str. Rp22]" 100.00 77 100.00 100.00 4.12e-43 GB AFE49607 "hypothetical protein M9W_03935 [Rickettsia prowazekii str. Chernikova]" 100.00 77 100.00 100.00 4.12e-43 GB AFE50451 "hypothetical protein M9Y_03940 [Rickettsia prowazekii str. Katsinyian]" 100.00 77 100.00 100.00 4.12e-43 GB AFE51295 "hypothetical protein MA1_03930 [Rickettsia prowazekii str. BuV67-CWPP]" 100.00 77 100.00 100.00 4.12e-43 GB AFE52133 "hypothetical protein MA3_03975 [Rickettsia prowazekii str. Dachau]" 100.00 77 100.00 100.00 4.12e-43 REF NP_221162 "hypothetical protein RP812 [Rickettsia prowazekii str. Madrid E]" 100.00 77 100.00 100.00 4.12e-43 REF WP_004596876 "ATP-binding protein [Rickettsia prowazekii]" 100.00 77 100.00 100.00 4.12e-43 SP Q9ZCE4 "RecName: Full=Uncharacterized protein RP812 [Rickettsia prowazekii str. Madrid E]" 100.00 77 100.00 100.00 4.12e-43 stop_ 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 a-proteobacteria 782 Bacteria Proteobacteria Rickettsia prowazekii RP812 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 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-98% 13C; U-98% 15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_ccpnmr _Saveframe_category software _Name CcpNMR _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '100mM NaCl, 25mM phosphate buffer (pH6.0), 0.1mM EDTA, 2mM DTT' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNHA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'BolA-like hypothetical protein RP812' _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 MET HA H 4.434 0.020 . 2 1 1 MET HB2 H 1.917 0.020 . 3 1 1 MET HB3 H 2.042 0.020 . 4 1 1 MET HG2 H 2.512 0.020 . 5 1 1 MET HG3 H 2.435 0.020 . 6 1 1 MET C C 175.218 0.400 . 7 1 1 MET CA C 55.283 0.400 . 8 1 1 MET CB C 32.852 0.400 . 9 1 1 MET CG C 29.727 0.400 . 10 1 1 MET N N 122.197 0.400 . 11 2 2 ALA H H 7.998 0.020 . 12 2 2 ALA HA H 4.434 0.020 . 13 2 2 ALA HB H 1.325 0.020 . 14 2 2 ALA C C 177.129 0.400 . 15 2 2 ALA CA C 52.125 0.400 . 16 2 2 ALA CB C 20.239 0.400 . 17 2 2 ALA N N 124.143 0.400 . 18 3 3 ILE H H 8.659 0.020 . 19 3 3 ILE HA H 4.344 0.020 . 20 3 3 ILE HB H 1.703 0.020 . 21 3 3 ILE HG12 H 1.431 0.020 . 22 3 3 ILE HG13 H 1.259 0.020 . 23 3 3 ILE HG2 H 0.783 0.020 . 24 3 3 ILE HD1 H 0.664 0.020 . 25 3 3 ILE C C 173.994 0.400 . 26 3 3 ILE CA C 59.558 0.400 . 27 3 3 ILE CB C 39.826 0.400 . 28 3 3 ILE CG1 C 28.132 0.400 . 29 3 3 ILE CG2 C 17.009 0.400 . 30 3 3 ILE CD1 C 13.742 0.400 . 31 3 3 ILE N N 120.462 0.400 . 32 4 4 SER H H 8.376 0.020 . 33 4 4 SER HA H 4.532 0.020 . 34 4 4 SER HB2 H 3.951 0.020 . 35 4 4 SER HB3 H 4.312 0.020 . 36 4 4 SER C C 174.562 0.400 . 37 4 4 SER CA C 57.162 0.400 . 38 4 4 SER CB C 65.966 0.400 . 39 4 4 SER N N 122.216 0.400 . 40 5 5 ALA H H 8.986 0.020 . 41 5 5 ALA HA H 3.525 0.020 . 42 5 5 ALA HB H 1.309 0.020 . 43 5 5 ALA C C 179.834 0.400 . 44 5 5 ALA CA C 55.516 0.400 . 45 5 5 ALA CB C 18.050 0.400 . 46 5 5 ALA N N 124.531 0.400 . 47 6 6 GLU H H 8.526 0.020 . 48 6 6 GLU HA H 3.922 0.020 . 49 6 6 GLU HB2 H 1.833 0.020 . 50 6 6 GLU HB3 H 2.005 0.020 . 51 6 6 GLU HG3 H 2.215 0.020 . 52 6 6 GLU C C 179.125 0.400 . 53 6 6 GLU CA C 59.744 0.400 . 54 6 6 GLU CB C 29.270 0.400 . 55 6 6 GLU CG C 36.632 0.400 . 56 6 6 GLU N N 117.333 0.400 . 57 7 7 GLU H H 7.696 0.020 . 58 7 7 GLU HA H 3.874 0.020 . 59 7 7 GLU HB2 H 1.891 0.020 . 60 7 7 GLU HB3 H 2.060 0.020 . 61 7 7 GLU HG2 H 2.224 0.020 . 62 7 7 GLU HG3 H 2.158 0.020 . 63 7 7 GLU C C 178.705 0.400 . 64 7 7 GLU CA C 59.016 0.400 . 65 7 7 GLU CB C 29.609 0.400 . 66 7 7 GLU CG C 36.484 0.400 . 67 7 7 GLU N N 120.933 0.400 . 68 8 8 LEU H H 8.092 0.020 . 69 8 8 LEU HA H 3.728 0.020 . 70 8 8 LEU HB2 H 1.397 0.020 . 71 8 8 LEU HB3 H 1.323 0.020 . 72 8 8 LEU HG H 1.291 0.020 . 73 8 8 LEU HD1 H 0.432 0.020 . 74 8 8 LEU HD2 H 0.355 0.020 . 75 8 8 LEU C C 177.984 0.400 . 76 8 8 LEU CA C 57.938 0.400 . 77 8 8 LEU CB C 41.743 0.400 . 78 8 8 LEU CG C 26.402 0.400 . 79 8 8 LEU CD1 C 24.702 0.400 . 80 8 8 LEU CD2 C 25.131 0.400 . 81 8 8 LEU N N 120.345 0.400 . 82 9 9 GLU H H 8.104 0.020 . 83 9 9 GLU HA H 3.528 0.020 . 84 9 9 GLU HB2 H 1.999 0.020 . 85 9 9 GLU HB3 H 1.945 0.020 . 86 9 9 GLU HG2 H 2.048 0.020 . 87 9 9 GLU C C 177.280 0.400 . 88 9 9 GLU CA C 60.629 0.400 . 89 9 9 GLU CB C 29.143 0.400 . 90 9 9 GLU CG C 36.409 0.400 . 91 9 9 GLU N N 118.656 0.400 . 92 10 10 LYS H H 7.565 0.020 . 93 10 10 LYS HA H 3.773 0.020 . 94 10 10 LYS HB2 H 1.842 0.020 . 95 10 10 LYS HB3 H 1.791 0.020 . 96 10 10 LYS HG3 H 1.295 0.020 . 97 10 10 LYS HD3 H 1.556 0.020 . 98 10 10 LYS C C 179.895 0.400 . 99 10 10 LYS CA C 59.921 0.400 . 100 10 10 LYS CB C 32.387 0.400 . 101 10 10 LYS CG C 25.331 0.400 . 102 10 10 LYS CD C 29.411 0.400 . 103 10 10 LYS CE C 41.786 0.400 . 104 10 10 LYS N N 117.661 0.400 . 105 11 11 ILE H H 7.894 0.020 . 106 11 11 ILE HA H 3.616 0.020 . 107 11 11 ILE HB H 1.786 0.020 . 108 11 11 ILE HG12 H 1.686 0.020 . 109 11 11 ILE HG13 H 1.068 0.020 . 110 11 11 ILE HG2 H 0.807 0.020 . 111 11 11 ILE HD1 H 0.744 0.020 . 112 11 11 ILE C C 179.908 0.400 . 113 11 11 ILE CA C 64.980 0.400 . 114 11 11 ILE CB C 38.415 0.400 . 115 11 11 ILE CG1 C 28.907 0.400 . 116 11 11 ILE CG2 C 17.577 0.400 . 117 11 11 ILE CD1 C 13.893 0.400 . 118 11 11 ILE N N 119.359 0.400 . 119 12 12 LEU H H 8.180 0.020 . 120 12 12 LEU HA H 3.973 0.020 . 121 12 12 LEU HB2 H 1.995 0.020 . 122 12 12 LEU HB3 H 1.241 0.020 . 123 12 12 LEU HG H 1.688 0.020 . 124 12 12 LEU HD1 H 0.721 0.020 . 125 12 12 LEU HD2 H 0.816 0.020 . 126 12 12 LEU C C 179.346 0.400 . 127 12 12 LEU CA C 58.306 0.400 . 128 12 12 LEU CB C 42.853 0.400 . 129 12 12 LEU CG C 27.566 0.400 . 130 12 12 LEU CD1 C 27.500 0.400 . 131 12 12 LEU CD2 C 23.622 0.400 . 132 12 12 LEU N N 121.478 0.400 . 133 13 13 LYS H H 8.648 0.020 . 134 13 13 LYS HA H 3.791 0.020 . 135 13 13 LYS HB2 H 1.895 0.020 . 136 13 13 LYS HB3 H 1.724 0.020 . 137 13 13 LYS HG2 H 1.412 0.020 . 138 13 13 LYS HG3 H 1.559 0.020 . 139 13 13 LYS HD3 H 1.666 0.020 . 140 13 13 LYS HE3 H 2.870 0.020 . 141 13 13 LYS C C 177.763 0.400 . 142 13 13 LYS CA C 57.895 0.400 . 143 13 13 LYS CB C 32.080 0.400 . 144 13 13 LYS CG C 25.507 0.400 . 145 13 13 LYS CD C 29.134 0.400 . 146 13 13 LYS CE C 41.781 0.400 . 147 13 13 LYS N N 119.072 0.400 . 148 14 14 LYS H H 7.225 0.020 . 149 14 14 LYS HA H 3.963 0.020 . 150 14 14 LYS HB2 H 1.858 0.020 . 151 14 14 LYS HG2 H 1.610 0.020 . 152 14 14 LYS HG3 H 1.352 0.020 . 153 14 14 LYS HD3 H 1.611 0.020 . 154 14 14 LYS HE3 H 2.866 0.020 . 155 14 14 LYS C C 178.525 0.400 . 156 14 14 LYS CA C 59.180 0.400 . 157 14 14 LYS CB C 32.102 0.400 . 158 14 14 LYS CG C 25.023 0.400 . 159 14 14 LYS CD C 29.318 0.400 . 160 14 14 LYS CE C 41.819 0.400 . 161 14 14 LYS N N 116.972 0.400 . 162 15 15 SER H H 6.913 0.020 . 163 15 15 SER HA H 4.206 0.020 . 164 15 15 SER HB2 H 3.333 0.020 . 165 15 15 SER HB3 H 3.058 0.020 . 166 15 15 SER C C 172.812 0.400 . 167 15 15 SER CA C 60.745 0.400 . 168 15 15 SER CB C 64.381 0.400 . 169 15 15 SER N N 111.938 0.400 . 170 16 16 PHE H H 8.222 0.020 . 171 16 16 PHE HA H 4.856 0.020 . 172 16 16 PHE HB2 H 2.675 0.020 . 173 16 16 PHE HB3 H 3.089 0.020 . 174 16 16 PHE CA C 54.828 0.400 . 175 16 16 PHE CB C 37.569 0.400 . 176 16 16 PHE N N 118.448 0.400 . 177 17 17 PRO HA H 4.573 0.020 . 178 17 17 PRO HB2 H 1.937 0.020 . 179 17 17 PRO HB3 H 2.326 0.020 . 180 17 17 PRO HG2 H 1.867 0.020 . 181 17 17 PRO HD2 H 3.493 0.020 . 182 17 17 PRO HD3 H 3.022 0.020 . 183 17 17 PRO C C 178.807 0.400 . 184 17 17 PRO CA C 65.800 0.400 . 185 17 17 PRO CB C 32.018 0.400 . 186 17 17 PRO CG C 27.209 0.400 . 187 18 18 SER H H 9.427 0.020 . 188 18 18 SER HA H 4.716 0.020 . 189 18 18 SER HB2 H 3.978 0.020 . 190 18 18 SER HB3 H 3.827 0.020 . 191 18 18 SER C C 174.085 0.400 . 192 18 18 SER CA C 57.161 0.400 . 193 18 18 SER CB C 63.144 0.400 . 194 18 18 SER N N 116.179 0.400 . 195 19 19 SER H H 7.303 0.020 . 196 19 19 SER HA H 4.750 0.020 . 197 19 19 SER HB2 H 4.277 0.020 . 198 19 19 SER HB3 H 3.651 0.020 . 199 19 19 SER C C 175.392 0.400 . 200 19 19 SER CA C 58.398 0.400 . 201 19 19 SER CB C 66.246 0.400 . 202 19 19 SER N N 116.639 0.400 . 203 20 20 VAL H H 8.354 0.020 . 204 20 20 VAL HA H 4.151 0.020 . 205 20 20 VAL HB H 1.843 0.020 . 206 20 20 VAL HG1 H 0.822 0.020 . 207 20 20 VAL HG2 H 0.870 0.020 . 208 20 20 VAL C C 175.866 0.400 . 209 20 20 VAL CA C 62.633 0.400 . 210 20 20 VAL CB C 33.213 0.400 . 211 20 20 VAL CG1 C 21.146 0.400 . 212 20 20 VAL CG2 C 20.539 0.400 . 213 20 20 VAL N N 119.200 0.400 . 214 21 21 ILE H H 8.668 0.020 . 215 21 21 ILE HA H 4.685 0.020 . 216 21 21 ILE HB H 1.488 0.020 . 217 21 21 ILE HG12 H 0.691 0.020 . 218 21 21 ILE HG13 H 1.598 0.020 . 219 21 21 ILE HG2 H 0.622 0.020 . 220 21 21 ILE HD1 H 0.771 0.020 . 221 21 21 ILE C C 174.757 0.400 . 222 21 21 ILE CA C 60.521 0.400 . 223 21 21 ILE CB C 41.455 0.400 . 224 21 21 ILE CG1 C 28.560 0.400 . 225 21 21 ILE CG2 C 17.959 0.400 . 226 21 21 ILE CD1 C 16.056 0.400 . 227 21 21 ILE N N 128.342 0.400 . 228 22 22 LYS H H 9.004 0.020 . 229 22 22 LYS HA H 4.543 0.020 . 230 22 22 LYS HB2 H 1.678 0.020 . 231 22 22 LYS HB3 H 1.559 0.020 . 232 22 22 LYS HG2 H 1.249 0.020 . 233 22 22 LYS HG3 H 1.163 0.020 . 234 22 22 LYS HD3 H 1.505 0.020 . 235 22 22 LYS HE3 H 2.757 0.020 . 236 22 22 LYS C C 174.900 0.400 . 237 22 22 LYS CA C 55.561 0.400 . 238 22 22 LYS CB C 35.490 0.400 . 239 22 22 LYS CG C 24.710 0.400 . 240 22 22 LYS CD C 29.248 0.400 . 241 22 22 LYS CE C 41.858 0.400 . 242 22 22 LYS N N 128.866 0.400 . 243 23 23 ILE H H 8.869 0.020 . 244 23 23 ILE HA H 4.817 0.020 . 245 23 23 ILE HB H 1.517 0.020 . 246 23 23 ILE HG13 H 1.366 0.020 . 247 23 23 ILE HG2 H 0.578 0.020 . 248 23 23 ILE HD1 H 0.614 0.020 . 249 23 23 ILE C C 175.206 0.400 . 250 23 23 ILE CA C 60.258 0.400 . 251 23 23 ILE CB C 40.379 0.400 . 252 23 23 ILE CG1 C 28.844 0.400 . 253 23 23 ILE CG2 C 18.837 0.400 . 254 23 23 ILE CD1 C 14.548 0.400 . 255 23 23 ILE N N 127.570 0.400 . 256 24 24 THR H H 8.856 0.020 . 257 24 24 THR HA H 4.532 0.020 . 258 24 24 THR HB H 3.923 0.020 . 259 24 24 THR HG2 H 1.084 0.020 . 260 24 24 THR C C 173.003 0.400 . 261 24 24 THR CA C 61.182 0.400 . 262 24 24 THR CB C 71.402 0.400 . 263 24 24 THR CG2 C 21.445 0.400 . 264 24 24 THR N N 122.480 0.400 . 265 25 25 ASP H H 8.984 0.020 . 266 25 25 ASP HA H 4.697 0.020 . 267 25 25 ASP HB2 H 2.832 0.020 . 268 25 25 ASP HB3 H 2.499 0.020 . 269 25 25 ASP C C 176.417 0.400 . 270 25 25 ASP CA C 53.225 0.400 . 271 25 25 ASP CB C 40.744 0.400 . 272 25 25 ASP N N 126.508 0.400 . 273 26 26 LEU H H 8.493 0.020 . 274 26 26 LEU HA H 4.090 0.020 . 275 26 26 LEU HB2 H 1.507 0.020 . 276 26 26 LEU HB3 H 1.437 0.020 . 277 26 26 LEU HG H 1.514 0.020 . 278 26 26 LEU HD1 H 0.753 0.020 . 279 26 26 LEU HD2 H 0.808 0.020 . 280 26 26 LEU C C 177.615 0.400 . 281 26 26 LEU CA C 56.409 0.400 . 282 26 26 LEU CB C 42.808 0.400 . 283 26 26 LEU CG C 26.973 0.400 . 284 26 26 LEU CD1 C 23.410 0.400 . 285 26 26 LEU CD2 C 24.979 0.400 . 286 26 26 LEU N N 125.128 0.400 . 287 27 27 VAL H H 8.111 0.020 . 288 27 27 VAL HA H 4.012 0.020 . 289 27 27 VAL HB H 1.801 0.020 . 290 27 27 VAL HG1 H 0.679 0.020 . 291 27 27 VAL HG2 H 0.576 0.020 . 292 27 27 VAL C C 176.064 0.400 . 293 27 27 VAL CA C 62.772 0.400 . 294 27 27 VAL CB C 34.397 0.400 . 295 27 27 VAL CG1 C 21.326 0.400 . 296 27 27 VAL CG2 C 21.277 0.400 . 297 27 27 VAL N N 116.931 0.400 . 298 28 28 GLY H H 8.947 0.020 . 299 28 28 GLY HA2 H 3.577 0.020 . 300 28 28 GLY HA3 H 4.174 0.020 . 301 28 28 GLY C C 174.054 0.400 . 302 28 28 GLY CA C 45.634 0.400 . 303 28 28 GLY N N 111.338 0.400 . 304 29 29 ASP H H 7.802 0.020 . 305 29 29 ASP HB2 H 2.856 0.020 . 306 29 29 ASP HB3 H 2.433 0.020 . 307 29 29 ASP C C 175.806 0.400 . 308 29 29 ASP CA C 52.520 0.400 . 309 29 29 ASP CB C 41.120 0.400 . 310 29 29 ASP N N 119.343 0.400 . 311 30 30 GLN H H 9.284 0.020 . 312 30 30 GLN HA H 3.581 0.020 . 313 30 30 GLN HB2 H 2.299 0.020 . 314 30 30 GLN HB3 H 2.109 0.020 . 315 30 30 GLN HE21 H 7.466 0.020 . 316 30 30 GLN HE22 H 6.665 0.020 . 317 30 30 GLN C C 174.351 0.400 . 318 30 30 GLN CA C 57.299 0.400 . 319 30 30 GLN CB C 27.350 0.400 . 320 30 30 GLN CG C 34.895 0.400 . 321 30 30 GLN N N 116.835 0.400 . 322 30 30 GLN NE2 N 111.364 0.400 . 323 31 31 ASP H H 7.762 0.020 . 324 31 31 ASP HA H 4.757 0.020 . 325 31 31 ASP HB3 H 2.283 0.020 . 326 31 31 ASP C C 174.994 0.400 . 327 31 31 ASP CA C 53.587 0.400 . 328 31 31 ASP CB C 42.674 0.400 . 329 31 31 ASP N N 114.773 0.400 . 330 32 32 HIS H H 7.364 0.020 . 331 32 32 HIS HA H 4.819 0.020 . 332 32 32 HIS HB2 H 2.855 0.020 . 333 32 32 HIS HB3 H 3.047 0.020 . 334 32 32 HIS CA C 55.006 0.400 . 335 32 32 HIS CB C 30.246 0.400 . 336 32 32 HIS N N 116.715 0.400 . 337 33 33 TYR H H 7.979 0.020 . 338 33 33 TYR HA H 5.281 0.020 . 339 33 33 TYR HB2 H 2.385 0.020 . 340 33 33 TYR HB3 H 2.639 0.020 . 341 33 33 TYR C C 175.344 0.400 . 342 33 33 TYR CA C 57.486 0.400 . 343 33 33 TYR CB C 42.046 0.400 . 344 33 33 TYR N N 118.888 0.400 . 345 34 34 ALA H H 9.214 0.020 . 346 34 34 ALA HA H 4.979 0.020 . 347 34 34 ALA HB H 1.299 0.020 . 348 34 34 ALA C C 175.399 0.400 . 349 34 34 ALA CA C 51.063 0.400 . 350 34 34 ALA CB C 20.421 0.400 . 351 34 34 ALA N N 124.471 0.400 . 352 35 35 LEU H H 8.855 0.020 . 353 35 35 LEU HA H 4.959 0.020 . 354 35 35 LEU HB2 H 1.638 0.020 . 355 35 35 LEU HB3 H 1.110 0.020 . 356 35 35 LEU HG H 1.298 0.020 . 357 35 35 LEU HD1 H 0.641 0.020 . 358 35 35 LEU HD2 H 0.596 0.020 . 359 35 35 LEU C C 174.694 0.400 . 360 35 35 LEU CA C 53.283 0.400 . 361 35 35 LEU CB C 45.575 0.400 . 362 35 35 LEU CG C 27.736 0.400 . 363 35 35 LEU CD1 C 25.656 0.400 . 364 35 35 LEU CD2 C 27.171 0.400 . 365 35 35 LEU N N 124.614 0.400 . 366 36 36 GLU H H 9.085 0.020 . 367 36 36 GLU HA H 5.234 0.020 . 368 36 36 GLU HB2 H 1.837 0.020 . 369 36 36 GLU HB3 H 1.912 0.020 . 370 36 36 GLU HG3 H 2.000 0.020 . 371 36 36 GLU C C 174.441 0.400 . 372 36 36 GLU CA C 54.797 0.400 . 373 36 36 GLU CB C 31.608 0.400 . 374 36 36 GLU CG C 36.696 0.400 . 375 36 36 GLU N N 127.949 0.400 . 376 37 37 ILE H H 8.709 0.020 . 377 37 37 ILE HA H 5.195 0.020 . 378 37 37 ILE HB H 1.385 0.020 . 379 37 37 ILE HG12 H 0.695 0.020 . 380 37 37 ILE HG2 H 0.695 0.020 . 381 37 37 ILE HD1 H 0.335 0.020 . 382 37 37 ILE C C 172.644 0.400 . 383 37 37 ILE CA C 58.298 0.400 . 384 37 37 ILE CB C 41.651 0.400 . 385 37 37 ILE CG1 C 28.707 0.400 . 386 37 37 ILE CG2 C 14.925 0.400 . 387 37 37 ILE CD1 C 14.748 0.400 . 388 37 37 ILE N N 123.414 0.400 . 389 38 38 SER H H 8.843 0.020 . 390 38 38 SER HA H 5.989 0.020 . 391 38 38 SER HB2 H 3.624 0.020 . 392 38 38 SER HB3 H 3.529 0.020 . 393 38 38 SER C C 173.645 0.400 . 394 38 38 SER CA C 55.428 0.400 . 395 38 38 SER CB C 64.017 0.400 . 396 38 38 SER N N 123.499 0.400 . 397 39 39 ASP H H 8.211 0.020 . 398 39 39 ASP HA H 4.438 0.020 . 399 39 39 ASP HB2 H 1.909 0.020 . 400 39 39 ASP HB3 H 1.160 0.020 . 401 39 39 ASP C C 175.131 0.400 . 402 39 39 ASP CA C 55.009 0.400 . 403 39 39 ASP CB C 46.600 0.400 . 404 39 39 ASP N N 122.449 0.400 . 405 40 40 ALA H H 8.730 0.020 . 406 40 40 ALA HA H 4.369 0.020 . 407 40 40 ALA HB H 1.340 0.020 . 408 40 40 ALA C C 180.467 0.400 . 409 40 40 ALA CA C 53.868 0.400 . 410 40 40 ALA CB C 18.372 0.400 . 411 40 40 ALA N N 129.616 0.400 . 412 41 41 GLN H H 10.188 0.020 . 413 41 41 GLN HA H 3.970 0.020 . 414 41 41 GLN HB2 H 1.832 0.020 . 415 41 41 GLN HB3 H 1.646 0.020 . 416 41 41 GLN HG2 H 2.063 0.020 . 417 41 41 GLN HG3 H 2.278 0.020 . 418 41 41 GLN HE21 H 7.345 0.020 . 419 41 41 GLN HE22 H 6.635 0.020 . 420 41 41 GLN C C 176.767 0.400 . 421 41 41 GLN CA C 58.257 0.400 . 422 41 41 GLN CB C 29.807 0.400 . 423 41 41 GLN CG C 35.442 0.400 . 424 41 41 GLN N N 119.804 0.400 . 425 41 41 GLN NE2 N 111.513 0.400 . 426 42 42 PHE H H 7.010 0.020 . 427 42 42 PHE HA H 4.559 0.020 . 428 42 42 PHE HB2 H 3.203 0.020 . 429 42 42 PHE HB3 H 2.844 0.020 . 430 42 42 PHE C C 176.183 0.400 . 431 42 42 PHE CA C 55.829 0.400 . 432 42 42 PHE CB C 37.612 0.400 . 433 42 42 PHE N N 114.111 0.400 . 434 43 43 ASN H H 7.528 0.020 . 435 43 43 ASN HA H 4.292 0.020 . 436 43 43 ASN HB2 H 2.804 0.020 . 437 43 43 ASN HB3 H 2.705 0.020 . 438 43 43 ASN HD21 H 7.149 0.020 . 439 43 43 ASN HD22 H 7.525 0.020 . 440 43 43 ASN C C 176.455 0.400 . 441 43 43 ASN CA C 55.282 0.400 . 442 43 43 ASN CB C 37.930 0.400 . 443 43 43 ASN N N 118.260 0.400 . 444 43 43 ASN ND2 N 112.406 0.400 . 445 44 44 GLY H H 8.697 0.020 . 446 44 44 GLY HA2 H 3.690 0.020 . 447 44 44 GLY HA3 H 4.040 0.020 . 448 44 44 GLY C C 173.888 0.400 . 449 44 44 GLY CA C 45.606 0.400 . 450 44 44 GLY N N 111.528 0.400 . 451 45 45 LEU H H 7.565 0.020 . 452 45 45 LEU HA H 4.749 0.020 . 453 45 45 LEU HB2 H 1.870 0.020 . 454 45 45 LEU HB3 H 1.511 0.020 . 455 45 45 LEU HG H 1.699 0.020 . 456 45 45 LEU HD1 H 0.868 0.020 . 457 45 45 LEU HD2 H 0.930 0.020 . 458 45 45 LEU C C 178.175 0.400 . 459 45 45 LEU CA C 53.328 0.400 . 460 45 45 LEU CB C 44.992 0.400 . 461 45 45 LEU CG C 27.265 0.400 . 462 45 45 LEU CD1 C 23.402 0.400 . 463 45 45 LEU CD2 C 26.257 0.400 . 464 45 45 LEU N N 120.387 0.400 . 465 46 46 SER H H 8.896 0.020 . 466 46 46 SER HA H 4.313 0.020 . 467 46 46 SER HB2 H 4.180 0.020 . 468 46 46 SER HB3 H 3.986 0.020 . 469 46 46 SER C C 174.896 0.400 . 470 46 46 SER CA C 57.022 0.400 . 471 46 46 SER CB C 64.252 0.400 . 472 46 46 SER N N 118.894 0.400 . 473 47 47 LEU H H 8.720 0.020 . 474 47 47 LEU HA H 3.623 0.020 . 475 47 47 LEU HB2 H 1.540 0.020 . 476 47 47 LEU HB3 H 1.397 0.020 . 477 47 47 LEU HG H 1.209 0.020 . 478 47 47 LEU HD1 H 0.758 0.020 . 479 47 47 LEU HD2 H 0.624 0.020 . 480 47 47 LEU C C 179.220 0.400 . 481 47 47 LEU CA C 59.132 0.400 . 482 47 47 LEU CB C 41.689 0.400 . 483 47 47 LEU CG C 26.928 0.400 . 484 47 47 LEU CD1 C 24.643 0.400 . 485 47 47 LEU CD2 C 24.228 0.400 . 486 47 47 LEU N N 124.460 0.400 . 487 48 48 ILE H H 7.920 0.020 . 488 48 48 ILE HA H 3.630 0.020 . 489 48 48 ILE HB H 1.591 0.020 . 490 48 48 ILE HG12 H 1.433 0.020 . 491 48 48 ILE HG13 H 1.094 0.020 . 492 48 48 ILE HG2 H 0.781 0.020 . 493 48 48 ILE HD1 H 0.776 0.020 . 494 48 48 ILE C C 178.433 0.400 . 495 48 48 ILE CA C 64.200 0.400 . 496 48 48 ILE CB C 37.899 0.400 . 497 48 48 ILE CG1 C 28.964 0.400 . 498 48 48 ILE CG2 C 16.990 0.400 . 499 48 48 ILE CD1 C 13.001 0.400 . 500 48 48 ILE N N 115.654 0.400 . 501 49 49 ASN H H 7.449 0.020 . 502 49 49 ASN HA H 4.651 0.020 . 503 49 49 ASN HB2 H 2.716 0.020 . 504 49 49 ASN HB3 H 2.846 0.020 . 505 49 49 ASN HD21 H 7.748 0.020 . 506 49 49 ASN HD22 H 7.002 0.020 . 507 49 49 ASN C C 178.478 0.400 . 508 49 49 ASN CA C 55.696 0.400 . 509 49 49 ASN CB C 37.894 0.400 . 510 49 49 ASN N N 120.529 0.400 . 511 49 49 ASN ND2 N 112.908 0.400 . 512 50 50 GLN H H 8.664 0.020 . 513 50 50 GLN HA H 3.859 0.020 . 514 50 50 GLN HB2 H 1.388 0.020 . 515 50 50 GLN HB3 H 2.168 0.020 . 516 50 50 GLN HG2 H 2.116 0.020 . 517 50 50 GLN HG3 H 2.764 0.020 . 518 50 50 GLN HE21 H 7.196 0.020 . 519 50 50 GLN HE22 H 6.696 0.020 . 520 50 50 GLN C C 177.657 0.400 . 521 50 50 GLN CA C 59.646 0.400 . 522 50 50 GLN CB C 27.921 0.400 . 523 50 50 GLN CG C 34.617 0.400 . 524 50 50 GLN N N 122.483 0.400 . 525 50 50 GLN NE2 N 111.847 0.400 . 526 51 51 HIS H H 8.206 0.020 . 527 51 51 HIS HA H 3.871 0.020 . 528 51 51 HIS HB2 H 2.884 0.020 . 529 51 51 HIS HB3 H 3.125 0.020 . 530 51 51 HIS CA C 59.635 0.400 . 531 51 51 HIS CB C 30.111 0.400 . 532 51 51 HIS N N 116.297 0.400 . 533 52 52 LYS H H 8.282 0.020 . 534 52 52 LYS HA H 3.854 0.020 . 535 52 52 LYS HB3 H 1.928 0.020 . 536 52 52 LYS HG3 H 1.365 0.020 . 537 52 52 LYS HD3 H 1.680 0.020 . 538 52 52 LYS HE3 H 2.869 0.020 . 539 52 52 LYS C C 178.162 0.400 . 540 52 52 LYS CA C 60.085 0.400 . 541 52 52 LYS CB C 32.652 0.400 . 542 52 52 LYS CG C 25.227 0.400 . 543 52 52 LYS CD C 29.369 0.400 . 544 52 52 LYS CE C 41.738 0.400 . 545 52 52 LYS N N 120.443 0.400 . 546 53 53 LEU H H 7.528 0.020 . 547 53 53 LEU HA H 4.121 0.020 . 548 53 53 LEU HB2 H 2.275 0.020 . 549 53 53 LEU HB3 H 1.762 0.020 . 550 53 53 LEU HG H 2.008 0.020 . 551 53 53 LEU HD1 H 0.990 0.020 . 552 53 53 LEU HD2 H 0.906 0.020 . 553 53 53 LEU C C 180.570 0.400 . 554 53 53 LEU CA C 58.188 0.400 . 555 53 53 LEU CB C 42.854 0.400 . 556 53 53 LEU CG C 26.651 0.400 . 557 53 53 LEU CD1 C 23.279 0.400 . 558 53 53 LEU CD2 C 25.663 0.400 . 559 53 53 LEU N N 117.663 0.400 . 560 54 54 VAL H H 7.286 0.020 . 561 54 54 VAL HA H 3.650 0.020 . 562 54 54 VAL HB H 1.980 0.020 . 563 54 54 VAL HG1 H 0.652 0.020 . 564 54 54 VAL HG2 H 0.774 0.020 . 565 54 54 VAL C C 177.185 0.400 . 566 54 54 VAL CA C 66.678 0.400 . 567 54 54 VAL CB C 31.630 0.400 . 568 54 54 VAL CG1 C 22.001 0.400 . 569 54 54 VAL CG2 C 23.354 0.400 . 570 54 54 VAL N N 118.963 0.400 . 571 55 55 LYS H H 8.539 0.020 . 572 55 55 LYS HA H 3.585 0.020 . 573 55 55 LYS HB2 H 1.732 0.020 . 574 55 55 LYS HG2 H 1.455 0.020 . 575 55 55 LYS HG3 H 1.073 0.020 . 576 55 55 LYS HD3 H 1.553 0.020 . 577 55 55 LYS HE3 H 2.788 0.020 . 578 55 55 LYS C C 179.976 0.400 . 579 55 55 LYS CA C 60.866 0.400 . 580 55 55 LYS CB C 31.743 0.400 . 581 55 55 LYS CG C 26.570 0.400 . 582 55 55 LYS CD C 29.380 0.400 . 583 55 55 LYS CE C 41.893 0.400 . 584 55 55 LYS N N 119.061 0.400 . 585 56 56 ASN H H 8.640 0.020 . 586 56 56 ASN HA H 4.348 0.020 . 587 56 56 ASN HB2 H 2.855 0.020 . 588 56 56 ASN HB3 H 2.793 0.020 . 589 56 56 ASN HD21 H 7.664 0.020 . 590 56 56 ASN HD22 H 6.754 0.020 . 591 56 56 ASN C C 178.363 0.400 . 592 56 56 ASN CA C 55.925 0.400 . 593 56 56 ASN CB C 37.643 0.400 . 594 56 56 ASN N N 117.807 0.400 . 595 56 56 ASN ND2 N 110.816 0.400 . 596 57 57 ALA H H 7.436 0.020 . 597 57 57 ALA HA H 4.153 0.020 . 598 57 57 ALA HB H 1.633 0.020 . 599 57 57 ALA C C 178.976 0.400 . 600 57 57 ALA CA C 54.504 0.400 . 601 57 57 ALA CB C 19.003 0.400 . 602 57 57 ALA N N 122.142 0.400 . 603 58 58 LEU H H 7.458 0.020 . 604 58 58 LEU HA H 4.344 0.020 . 605 58 58 LEU HB2 H 1.553 0.020 . 606 58 58 LEU HB3 H 1.699 0.020 . 607 58 58 LEU HG H 1.766 0.020 . 608 58 58 LEU HD1 H 0.611 0.020 . 609 58 58 LEU HD2 H 0.609 0.020 . 610 58 58 LEU C C 177.792 0.400 . 611 58 58 LEU CA C 53.791 0.400 . 612 58 58 LEU CB C 42.566 0.400 . 613 58 58 LEU CG C 26.009 0.400 . 614 58 58 LEU CD1 C 26.343 0.400 . 615 58 58 LEU CD2 C 22.869 0.400 . 616 58 58 LEU N N 115.109 0.400 . 617 59 59 SER H H 7.559 0.020 . 618 59 59 SER HA H 3.967 0.020 . 619 59 59 SER C C 175.721 0.400 . 620 59 59 SER CA C 62.464 0.400 . 621 59 59 SER CB C 63.058 0.400 . 622 59 59 SER N N 117.442 0.400 . 623 60 60 GLU H H 8.491 0.020 . 624 60 60 GLU HA H 4.149 0.020 . 625 60 60 GLU HB2 H 1.954 0.020 . 626 60 60 GLU HB3 H 2.008 0.020 . 627 60 60 GLU HG2 H 2.123 0.020 . 628 60 60 GLU HG3 H 2.213 0.020 . 629 60 60 GLU C C 177.223 0.400 . 630 60 60 GLU CA C 58.231 0.400 . 631 60 60 GLU CB C 29.811 0.400 . 632 60 60 GLU CG C 36.525 0.400 . 633 60 60 GLU N N 118.774 0.400 . 634 61 61 ILE H H 7.582 0.020 . 635 61 61 ILE HA H 4.260 0.020 . 636 61 61 ILE HB H 1.799 0.020 . 637 61 61 ILE HG12 H 1.357 0.020 . 638 61 61 ILE HG13 H 1.145 0.020 . 639 61 61 ILE HG2 H 0.800 0.020 . 640 61 61 ILE HD1 H 0.740 0.020 . 641 61 61 ILE C C 177.352 0.400 . 642 61 61 ILE CA C 61.434 0.400 . 643 61 61 ILE CB C 39.900 0.400 . 644 61 61 ILE CG1 C 27.150 0.400 . 645 61 61 ILE CG2 C 18.498 0.400 . 646 61 61 ILE CD1 C 14.097 0.400 . 647 61 61 ILE N N 112.097 0.400 . 648 62 62 LEU H H 8.113 0.020 . 649 62 62 LEU HA H 4.193 0.020 . 650 62 62 LEU HB2 H 1.490 0.020 . 651 62 62 LEU HG H 1.489 0.020 . 652 62 62 LEU HD1 H 0.776 0.020 . 653 62 62 LEU HD2 H 0.749 0.020 . 654 62 62 LEU C C 177.476 0.400 . 655 62 62 LEU CA C 56.609 0.400 . 656 62 62 LEU CB C 41.516 0.400 . 657 62 62 LEU CG C 26.497 0.400 . 658 62 62 LEU CD1 C 24.941 0.400 . 659 62 62 LEU CD2 C 23.336 0.400 . 660 62 62 LEU N N 124.848 0.400 . 661 63 63 ASN H H 8.507 0.020 . 662 63 63 ASN HA H 4.251 0.020 . 663 63 63 ASN HB2 H 2.965 0.020 . 664 63 63 ASN HB3 H 2.875 0.020 . 665 63 63 ASN HD21 H 6.878 0.020 . 666 63 63 ASN HD22 H 7.577 0.020 . 667 63 63 ASN C C 174.911 0.400 . 668 63 63 ASN CA C 55.685 0.400 . 669 63 63 ASN CB C 37.948 0.400 . 670 63 63 ASN N N 117.202 0.400 . 671 63 63 ASN ND2 N 113.180 0.400 . 672 64 64 LYS H H 7.691 0.020 . 673 64 64 LYS HA H 4.265 0.020 . 674 64 64 LYS HB2 H 1.782 0.020 . 675 64 64 LYS HB3 H 1.549 0.020 . 676 64 64 LYS HG2 H 1.342 0.020 . 677 64 64 LYS HG3 H 1.313 0.020 . 678 64 64 LYS HD3 H 1.606 0.020 . 679 64 64 LYS HE3 H 2.901 0.020 . 680 64 64 LYS C C 175.964 0.400 . 681 64 64 LYS CA C 57.592 0.400 . 682 64 64 LYS CB C 33.841 0.400 . 683 64 64 LYS CG C 24.978 0.400 . 684 64 64 LYS CD C 29.116 0.400 . 685 64 64 LYS CE C 41.891 0.400 . 686 64 64 LYS N N 118.109 0.400 . 687 65 65 LYS H H 7.805 0.020 . 688 65 65 LYS HA H 4.329 0.020 . 689 65 65 LYS HB2 H 1.835 0.020 . 690 65 65 LYS HB3 H 1.550 0.020 . 691 65 65 LYS HG3 H 1.314 0.020 . 692 65 65 LYS HD3 H 1.381 0.020 . 693 65 65 LYS HE3 H 2.877 0.020 . 694 65 65 LYS C C 174.912 0.400 . 695 65 65 LYS CA C 56.422 0.400 . 696 65 65 LYS CB C 34.292 0.400 . 697 65 65 LYS CG C 25.246 0.400 . 698 65 65 LYS CD C 29.328 0.400 . 699 65 65 LYS CE C 41.967 0.400 . 700 65 65 LYS N N 116.060 0.400 . 701 66 66 LEU H H 7.386 0.020 . 702 66 66 LEU HA H 4.483 0.020 . 703 66 66 LEU HB2 H 1.337 0.020 . 704 66 66 LEU HB3 H 1.454 0.020 . 705 66 66 LEU HD1 H 0.773 0.020 . 706 66 66 LEU HD2 H 0.900 0.020 . 707 66 66 LEU CA C 54.089 0.400 . 708 66 66 LEU CB C 43.732 0.400 . 709 66 66 LEU N N 118.796 0.400 . 710 67 67 HIS HA H 4.531 0.020 . 711 67 67 HIS HB2 H 3.034 0.020 . 712 67 67 HIS HB3 H 3.155 0.020 . 713 67 67 HIS CA C 57.560 0.400 . 714 67 67 HIS CB C 29.560 0.400 . 715 68 68 SER H H 7.505 0.020 . 716 68 68 SER HA H 4.521 0.020 . 717 68 68 SER HB2 H 3.726 0.020 . 718 68 68 SER HB3 H 3.598 0.020 . 719 68 68 SER C C 172.449 0.400 . 720 68 68 SER CA C 57.887 0.400 . 721 68 68 SER CB C 63.781 0.400 . 722 68 68 SER N N 113.247 0.400 . 723 69 69 ILE H H 8.172 0.020 . 724 69 69 ILE HA H 4.960 0.020 . 725 69 69 ILE HB H 1.627 0.020 . 726 69 69 ILE HG12 H 1.395 0.020 . 727 69 69 ILE HG13 H 0.869 0.020 . 728 69 69 ILE HG2 H 0.669 0.020 . 729 69 69 ILE HD1 H 0.630 0.020 . 730 69 69 ILE C C 173.796 0.400 . 731 69 69 ILE CA C 59.254 0.400 . 732 69 69 ILE CB C 41.297 0.400 . 733 69 69 ILE CG1 C 27.766 0.400 . 734 69 69 ILE CG2 C 16.248 0.400 . 735 69 69 ILE CD1 C 14.751 0.400 . 736 69 69 ILE N N 122.511 0.400 . 737 70 70 SER H H 8.428 0.020 . 738 70 70 SER HA H 4.683 0.020 . 739 70 70 SER HB3 H 3.773 0.020 . 740 70 70 SER C C 173.443 0.400 . 741 70 70 SER CA C 56.687 0.400 . 742 70 70 SER CB C 64.027 0.400 . 743 70 70 SER N N 122.242 0.400 . 744 71 71 ILE H H 8.615 0.020 . 745 71 71 ILE HA H 4.169 0.020 . 746 71 71 ILE HB H 1.200 0.020 . 747 71 71 ILE HG12 H 0.466 0.020 . 748 71 71 ILE HG13 H 1.408 0.020 . 749 71 71 ILE HG2 H 0.186 0.020 . 750 71 71 ILE HD1 H 0.553 0.020 . 751 71 71 ILE C C 173.769 0.400 . 752 71 71 ILE CA C 61.591 0.400 . 753 71 71 ILE CB C 40.978 0.400 . 754 71 71 ILE CG1 C 27.862 0.400 . 755 71 71 ILE CG2 C 17.677 0.400 . 756 71 71 ILE CD1 C 13.623 0.400 . 757 71 71 ILE N N 125.615 0.400 . 758 72 72 LYS H H 8.419 0.020 . 759 72 72 LYS HA H 4.628 0.020 . 760 72 72 LYS HB2 H 1.762 0.020 . 761 72 72 LYS HB3 H 1.632 0.020 . 762 72 72 LYS HG2 H 1.102 0.020 . 763 72 72 LYS HG3 H 1.335 0.020 . 764 72 72 LYS HD3 H 1.568 0.020 . 765 72 72 LYS HE3 H 2.807 0.020 . 766 72 72 LYS C C 174.425 0.400 . 767 72 72 LYS CA C 55.278 0.400 . 768 72 72 LYS CB C 35.146 0.400 . 769 72 72 LYS CG C 25.047 0.400 . 770 72 72 LYS CD C 29.556 0.400 . 771 72 72 LYS CE C 41.798 0.400 . 772 72 72 LYS N N 129.141 0.400 . 773 73 73 THR H H 8.258 0.020 . 774 73 73 THR HA H 4.695 0.020 . 775 73 73 THR HB H 2.769 0.020 . 776 73 73 THR HG2 H 0.162 0.020 . 777 73 73 THR C C 174.550 0.400 . 778 73 73 THR CA C 58.793 0.400 . 779 73 73 THR CB C 68.752 0.400 . 780 73 73 THR CG2 C 23.423 0.400 . 781 73 73 THR N N 116.054 0.400 . 782 74 74 ILE H H 8.655 0.020 . 783 74 74 ILE HA H 4.231 0.020 . 784 74 74 ILE HB H 1.826 0.020 . 785 74 74 ILE HG12 H 0.793 0.020 . 786 74 74 ILE HG13 H 1.147 0.020 . 787 74 74 ILE HG2 H 0.859 0.020 . 788 74 74 ILE HD1 H 0.622 0.020 . 789 74 74 ILE C C 175.033 0.400 . 790 74 74 ILE CA C 60.813 0.400 . 791 74 74 ILE CB C 40.771 0.400 . 792 74 74 ILE CG1 C 27.839 0.400 . 793 74 74 ILE CG2 C 17.593 0.400 . 794 74 74 ILE CD1 C 13.863 0.400 . 795 74 74 ILE N N 124.787 0.400 . 796 75 75 SER H H 8.306 0.020 . 797 75 75 SER HA H 4.574 0.020 . 798 75 75 SER HB2 H 3.936 0.020 . 799 75 75 SER HB3 H 3.610 0.020 . 800 75 75 SER C C 173.153 0.400 . 801 75 75 SER CA C 58.586 0.400 . 802 75 75 SER CB C 64.245 0.400 . 803 75 75 SER N N 121.778 0.400 . stop_ save_