data_15829 save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF SAG0934 from Streptococcus agalactiae. NORTHEAST STRUCTURAL GENOMICS TARGET SaR32[1-108]. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Rossi Paolo . . 3 Zhao Li . . 4 Foote Erica L. . 5 Jiang Mei . . 6 Xiao Rong . . 7 Sharma Seema . . 8 Swapna G V.T. . 9 Nair Rajesh . . 10 Everett John K. . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Montelione Gaetano T. . stop_ _BMRB_accession_number 15829 _BMRB_flat_file_name bmr15829.str _Entry_type new _Submission_date 2008-06-26 _Accession_date 2008-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 792 '13C chemical shifts' 502 '15N chemical shifts' 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-07 original author . stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION NMR STRUCTURE OF SAG0934 from Streptococcus agalactiae. NORTHEAST STRUCTURAL GENOMICS TARGET SaR32[1-108].' _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 Aramini James M. . 2 Rossi Paolo . . 3 Zhao Li . . 4 Foote Erica L. . 5 Jiang Mei . . 6 Xiao Rong . . 7 Sharma Seema . . 8 Swapna G V.T. . 9 Nair Rajesh . . 10 Everett John K. . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Montelione Gaetano T. . stop_ _Journal_abbreviation 'Not known' _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_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $SaR32 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ save_SaR32 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SaR32 _Molecular_mass 13226.012 _Mol_thiol_state 'not present' _Details . _Residue_count 116 _Mol_residue_sequence ; MMRLANGIVLDKDTTFGELK FSALRREVRIQNEDGSVSDE IKERTYDLKSKGQGRMIQVS IPASVPLKEFDYNARVELIN PIADTVATATYQGADVDWYI KADDIVLTLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 ARG 4 LEU 5 ALA 6 ASN 7 GLY 8 ILE 9 VAL 10 LEU 11 ASP 12 LYS 13 ASP 14 THR 15 THR 16 PHE 17 GLY 18 GLU 19 LEU 20 LYS 21 PHE 22 SER 23 ALA 24 LEU 25 ARG 26 ARG 27 GLU 28 VAL 29 ARG 30 ILE 31 GLN 32 ASN 33 GLU 34 ASP 35 GLY 36 SER 37 VAL 38 SER 39 ASP 40 GLU 41 ILE 42 LYS 43 GLU 44 ARG 45 THR 46 TYR 47 ASP 48 LEU 49 LYS 50 SER 51 LYS 52 GLY 53 GLN 54 GLY 55 ARG 56 MET 57 ILE 58 GLN 59 VAL 60 SER 61 ILE 62 PRO 63 ALA 64 SER 65 VAL 66 PRO 67 LEU 68 LYS 69 GLU 70 PHE 71 ASP 72 TYR 73 ASN 74 ALA 75 ARG 76 VAL 77 GLU 78 LEU 79 ILE 80 ASN 81 PRO 82 ILE 83 ALA 84 ASP 85 THR 86 VAL 87 ALA 88 THR 89 ALA 90 THR 91 TYR 92 GLN 93 GLY 94 ALA 95 ASP 96 VAL 97 ASP 98 TRP 99 TYR 100 ILE 101 LYS 102 ALA 103 ASP 104 ASP 105 ILE 106 VAL 107 LEU 108 THR 109 LEU 110 GLU 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 SWS Q8E006_STRA5 SAG0934 . . . . . stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $SaR32 'Streptococcus agalactiae' 1311 Bacteria . Streptococcus agalactiae SAG0934 'The full length protein is 128 amino acids' stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $SaR32 'recombinant technology' . Escherichia coli BL21(DE3)MGK SaR32-1-108-21.3 'pET21 vector' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'CN-double labeled SaR32 NMR sample in water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SaR32 0.46 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'CN-double labeled SaR32 NMR sample in D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SaR32 0.46 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'N15-labeled SaR32 NMR sample in water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SaR32 0.57 mM '[U-5% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'data analysis' 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_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'RPF validation' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_PdbStat _Saveframe_category software _Name PdbStat _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Tejero and Montelione' . . stop_ loop_ _Task 'PDB analysis' stop_ _Details . save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '5mm TXI RT probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '5mm TXI cryoprobe' save_ 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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_CCH-TOCSY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_simultaneous_CN_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous CN NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_simultaneous_CN_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'simultaneous CN NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_high_res._(L/V_stereoassignment)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC high res. (L/V stereoassignment)' _Sample_label $sample_3 save_ save_2D_1H-15N_hetNOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N hetNOE' _Sample_label $sample_3 save_ save_1D_1H-15N_T1_and_T2_18 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N T1 and T2' _Sample_label $sample_3 save_ save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 4.122 0.015 1 2 1 1 MET HB2 H 2.118 0.015 2 3 1 1 MET HB3 H 2.118 0.015 2 4 1 1 MET HG2 H 2.541 0.015 2 5 1 1 MET HG3 H 2.541 0.015 2 6 1 1 MET CA C 55.150 0.2 1 7 1 1 MET CB C 33.327 0.2 1 8 1 1 MET CG C 30.988 0.2 1 9 2 2 MET HA H 4.554 0.015 1 10 2 2 MET HB2 H 1.998 0.015 2 11 2 2 MET HB3 H 1.998 0.015 2 12 2 2 MET HG2 H 2.483 0.015 2 13 2 2 MET HG3 H 2.483 0.015 2 14 2 2 MET C C 174.749 0.2 1 15 2 2 MET CA C 55.354 0.2 1 16 2 2 MET CB C 33.729 0.2 1 17 2 2 MET CG C 31.788 0.2 1 18 3 3 ARG H H 8.518 0.015 1 19 3 3 ARG HA H 4.531 0.015 1 20 3 3 ARG HB2 H 1.807 0.015 2 21 3 3 ARG HB3 H 1.702 0.015 2 22 3 3 ARG HD2 H 3.174 0.015 2 23 3 3 ARG HD3 H 3.174 0.015 2 24 3 3 ARG HG2 H 1.571 0.015 2 25 3 3 ARG HG3 H 1.559 0.015 2 26 3 3 ARG C C 175.780 0.2 1 27 3 3 ARG CA C 55.854 0.2 1 28 3 3 ARG CB C 31.403 0.2 1 29 3 3 ARG CD C 43.418 0.2 1 30 3 3 ARG CG C 27.331 0.2 1 31 3 3 ARG N N 124.008 0.2 1 32 4 4 LEU H H 8.424 0.015 1 33 4 4 LEU HA H 4.457 0.015 1 34 4 4 LEU HB2 H 1.622 0.015 2 35 4 4 LEU HB3 H 1.478 0.015 2 36 4 4 LEU HD1 H 0.818 0.015 1 37 4 4 LEU HD2 H 0.781 0.015 1 38 4 4 LEU HG H 1.556 0.015 1 39 4 4 LEU C C 177.362 0.2 1 40 4 4 LEU CA C 54.511 0.2 1 41 4 4 LEU CB C 42.686 0.2 1 42 4 4 LEU CD1 C 25.116 0.2 1 43 4 4 LEU CD2 C 23.553 0.2 1 44 4 4 LEU CG C 27.084 0.2 1 45 4 4 LEU N N 124.389 0.2 1 46 5 5 ALA H H 8.418 0.015 1 47 5 5 ALA HA H 4.254 0.015 1 48 5 5 ALA HB H 1.379 0.015 1 49 5 5 ALA C C 177.420 0.2 1 50 5 5 ALA CA C 52.931 0.2 1 51 5 5 ALA CB C 19.263 0.2 1 52 5 5 ALA N N 124.548 0.2 1 53 6 6 ASN H H 8.287 0.015 1 54 6 6 ASN HA H 4.616 0.015 1 55 6 6 ASN HB2 H 2.899 0.015 2 56 6 6 ASN HB3 H 2.843 0.015 2 57 6 6 ASN HD21 H 7.597 0.015 1 58 6 6 ASN HD22 H 6.790 0.015 1 59 6 6 ASN C C 175.837 0.2 1 60 6 6 ASN CA C 53.345 0.2 1 61 6 6 ASN CB C 38.571 0.2 1 62 6 6 ASN CG C 176.798 0.2 1 63 6 6 ASN N N 116.484 0.2 1 64 6 6 ASN ND2 N 111.608 0.2 1 65 7 7 GLY H H 8.351 0.015 1 66 7 7 GLY HA2 H 4.130 0.015 2 67 7 7 GLY HA3 H 3.808 0.015 2 68 7 7 GLY C C 173.750 0.2 1 69 7 7 GLY CA C 45.343 0.2 1 70 7 7 GLY N N 108.453 0.2 1 71 8 8 ILE H H 7.868 0.015 1 72 8 8 ILE HA H 4.130 0.015 1 73 8 8 ILE HB H 1.846 0.015 1 74 8 8 ILE HD1 H 0.824 0.015 1 75 8 8 ILE HG12 H 1.444 0.015 2 76 8 8 ILE HG13 H 1.130 0.015 2 77 8 8 ILE HG2 H 0.844 0.015 1 78 8 8 ILE C C 175.570 0.2 1 79 8 8 ILE CA C 61.095 0.2 1 80 8 8 ILE CB C 38.694 0.2 1 81 8 8 ILE CD1 C 12.944 0.2 1 82 8 8 ILE CG1 C 27.598 0.2 1 83 8 8 ILE CG2 C 17.248 0.2 1 84 8 8 ILE N N 120.848 0.2 1 85 9 9 VAL H H 8.220 0.015 1 86 9 9 VAL HA H 4.172 0.015 1 87 9 9 VAL HB H 2.001 0.015 1 88 9 9 VAL HG1 H 0.952 0.015 1 89 9 9 VAL HG2 H 0.879 0.015 1 90 9 9 VAL C C 175.898 0.2 1 91 9 9 VAL CA C 62.488 0.2 1 92 9 9 VAL CB C 32.460 0.2 1 93 9 9 VAL CG1 C 21.035 0.2 1 94 9 9 VAL CG2 C 21.210 0.2 1 95 9 9 VAL N N 125.805 0.2 1 96 10 10 LEU H H 8.437 0.015 1 97 10 10 LEU HA H 4.347 0.015 1 98 10 10 LEU HB2 H 1.499 0.015 2 99 10 10 LEU HB3 H 1.499 0.015 2 100 10 10 LEU HD1 H 0.817 0.015 1 101 10 10 LEU HD2 H 0.795 0.015 1 102 10 10 LEU HG H 1.575 0.015 1 103 10 10 LEU C C 176.398 0.2 1 104 10 10 LEU CA C 54.787 0.2 1 105 10 10 LEU CB C 42.639 0.2 1 106 10 10 LEU CD1 C 25.430 0.2 1 107 10 10 LEU CD2 C 23.550 0.2 1 108 10 10 LEU CG C 26.906 0.2 1 109 10 10 LEU N N 127.757 0.2 1 110 11 11 ASP H H 8.506 0.015 1 111 11 11 ASP HA H 4.683 0.015 1 112 11 11 ASP HB2 H 2.767 0.015 2 113 11 11 ASP HB3 H 2.635 0.015 2 114 11 11 ASP C C 176.672 0.2 1 115 11 11 ASP CA C 53.586 0.2 1 116 11 11 ASP CB C 41.123 0.2 1 117 11 11 ASP N N 121.539 0.2 1 118 12 12 LYS H H 8.578 0.015 1 119 12 12 LYS HA H 3.943 0.015 1 120 12 12 LYS HB2 H 1.894 0.015 2 121 12 12 LYS HB3 H 1.894 0.015 2 122 12 12 LYS HD2 H 1.739 0.015 2 123 12 12 LYS HD3 H 1.739 0.015 2 124 12 12 LYS HE2 H 3.065 0.015 2 125 12 12 LYS HE3 H 3.065 0.015 2 126 12 12 LYS HG2 H 1.507 0.015 2 127 12 12 LYS HG3 H 1.443 0.015 2 128 12 12 LYS C C 176.917 0.2 1 129 12 12 LYS CA C 58.542 0.2 1 130 12 12 LYS CB C 32.703 0.2 1 131 12 12 LYS CD C 29.508 0.2 1 132 12 12 LYS CE C 42.106 0.2 1 133 12 12 LYS CG C 24.554 0.2 1 134 12 12 LYS N N 123.635 0.2 1 135 13 13 ASP H H 8.523 0.015 1 136 13 13 ASP HA H 4.566 0.015 1 137 13 13 ASP HB2 H 2.721 0.015 2 138 13 13 ASP HB3 H 2.721 0.015 2 139 13 13 ASP C C 177.535 0.2 1 140 13 13 ASP CA C 56.034 0.2 1 141 13 13 ASP CB C 41.051 0.2 1 142 13 13 ASP N N 120.448 0.2 1 143 14 14 THR H H 7.964 0.015 1 144 14 14 THR HA H 4.146 0.015 1 145 14 14 THR HB H 4.107 0.015 1 146 14 14 THR HG2 H 1.102 0.015 1 147 14 14 THR C C 175.440 0.2 1 148 14 14 THR CA C 63.245 0.2 1 149 14 14 THR CB C 69.092 0.2 1 150 14 14 THR CG2 C 21.873 0.2 1 151 14 14 THR N N 113.711 0.2 1 152 15 15 THR H H 7.921 0.015 1 153 15 15 THR HA H 3.920 0.015 1 154 15 15 THR HB H 3.546 0.015 1 155 15 15 THR HG2 H 0.596 0.015 1 156 15 15 THR C C 174.750 0.2 1 157 15 15 THR CA C 64.562 0.2 1 158 15 15 THR CB C 69.166 0.2 1 159 15 15 THR CG2 C 21.312 0.2 1 160 15 15 THR N N 116.710 0.2 1 161 16 16 PHE H H 8.191 0.015 1 162 16 16 PHE HA H 4.628 0.015 1 163 16 16 PHE HB2 H 3.124 0.015 2 164 16 16 PHE HB3 H 3.085 0.015 2 165 16 16 PHE HD1 H 7.140 0.015 3 166 16 16 PHE HD2 H 7.140 0.015 3 167 16 16 PHE HE1 H 6.907 0.015 3 168 16 16 PHE HE2 H 6.907 0.015 3 169 16 16 PHE HZ H 6.805 0.015 1 170 16 16 PHE C C 177.754 0.2 1 171 16 16 PHE CA C 57.975 0.2 1 172 16 16 PHE CB C 39.553 0.2 1 173 16 16 PHE CD1 C 131.345 0.2 3 174 16 16 PHE CD2 C 131.345 0.2 3 175 16 16 PHE CE1 C 131.266 0.2 3 176 16 16 PHE CE2 C 131.266 0.2 3 177 16 16 PHE CZ C 129.346 0.2 1 178 16 16 PHE N N 117.124 0.2 1 179 17 17 GLY H H 8.110 0.015 1 180 17 17 GLY HA2 H 4.017 0.015 2 181 17 17 GLY HA3 H 3.849 0.015 2 182 17 17 GLY C C 172.231 0.2 1 183 17 17 GLY CA C 45.633 0.2 1 184 17 17 GLY N N 109.951 0.2 1 185 18 18 GLU H H 8.304 0.015 1 186 18 18 GLU HA H 4.078 0.015 1 187 18 18 GLU HB2 H 1.961 0.015 2 188 18 18 GLU HB3 H 1.961 0.015 2 189 18 18 GLU HG2 H 2.250 0.015 2 190 18 18 GLU HG3 H 2.028 0.015 2 191 18 18 GLU C C 175.588 0.2 1 192 18 18 GLU CA C 57.446 0.2 1 193 18 18 GLU CB C 30.767 0.2 1 194 18 18 GLU CG C 36.825 0.2 1 195 18 18 GLU N N 121.640 0.2 1 196 19 19 LEU H H 8.799 0.015 1 197 19 19 LEU HA H 5.416 0.015 1 198 19 19 LEU HB2 H 2.098 0.015 2 199 19 19 LEU HB3 H 0.891 0.015 2 200 19 19 LEU HD1 H 0.710 0.015 1 201 19 19 LEU HD2 H 0.747 0.015 1 202 19 19 LEU HG H 1.847 0.015 1 203 19 19 LEU C C 176.875 0.2 1 204 19 19 LEU CA C 53.281 0.2 1 205 19 19 LEU CB C 45.508 0.2 1 206 19 19 LEU CD1 C 26.608 0.2 1 207 19 19 LEU CD2 C 24.503 0.2 1 208 19 19 LEU CG C 25.978 0.2 1 209 19 19 LEU N N 127.101 0.2 1 210 20 20 LYS H H 8.494 0.015 1 211 20 20 LYS HA H 5.200 0.015 1 212 20 20 LYS HB2 H 1.430 0.015 2 213 20 20 LYS HB3 H 1.358 0.015 2 214 20 20 LYS HD2 H 1.505 0.015 2 215 20 20 LYS HD3 H 1.437 0.015 2 216 20 20 LYS HE2 H 2.811 0.015 2 217 20 20 LYS HE3 H 2.811 0.015 2 218 20 20 LYS HG2 H 1.357 0.015 2 219 20 20 LYS HG3 H 1.092 0.015 2 220 20 20 LYS C C 176.163 0.2 1 221 20 20 LYS CA C 53.575 0.2 1 222 20 20 LYS CB C 36.835 0.2 1 223 20 20 LYS CD C 29.193 0.2 1 224 20 20 LYS CE C 41.915 0.2 1 225 20 20 LYS CG C 25.948 0.2 1 226 20 20 LYS N N 118.828 0.2 1 227 21 21 PHE H H 9.658 0.015 1 228 21 21 PHE HA H 4.038 0.015 1 229 21 21 PHE HB2 H 3.214 0.015 2 230 21 21 PHE HB3 H 2.855 0.015 2 231 21 21 PHE HD1 H 6.904 0.015 3 232 21 21 PHE HD2 H 6.902 0.015 3 233 21 21 PHE HE1 H 7.122 0.015 3 234 21 21 PHE HE2 H 7.122 0.015 3 235 21 21 PHE HZ H 7.347 0.015 1 236 21 21 PHE C C 174.296 0.2 1 237 21 21 PHE CA C 60.462 0.2 1 238 21 21 PHE CB C 40.359 0.2 1 239 21 21 PHE CD1 C 131.607 0.2 3 240 21 21 PHE CD2 C 131.607 0.2 3 241 21 21 PHE CE1 C 131.861 0.2 3 242 21 21 PHE CE2 C 131.861 0.2 3 243 21 21 PHE CZ C 129.539 0.2 1 244 21 21 PHE N N 124.322 0.2 1 245 22 22 SER H H 7.199 0.015 1 246 22 22 SER HA H 5.046 0.015 1 247 22 22 SER HB2 H 3.883 0.015 2 248 22 22 SER HB3 H 3.277 0.015 2 249 22 22 SER C C 173.080 0.2 1 250 22 22 SER CA C 58.547 0.2 1 251 22 22 SER CB C 63.591 0.2 1 252 22 22 SER N N 120.109 0.2 1 253 23 23 ALA H H 7.269 0.015 1 254 23 23 ALA HA H 4.426 0.015 1 255 23 23 ALA HB H 1.457 0.015 1 256 23 23 ALA C C 176.568 0.2 1 257 23 23 ALA CA C 52.458 0.2 1 258 23 23 ALA CB C 22.728 0.2 1 259 23 23 ALA N N 114.102 0.2 1 260 24 24 LEU H H 8.819 0.015 1 261 24 24 LEU HA H 4.060 0.015 1 262 24 24 LEU HB2 H 1.813 0.015 2 263 24 24 LEU HB3 H 1.634 0.015 2 264 24 24 LEU HD1 H 0.344 0.015 1 265 24 24 LEU HD2 H 0.835 0.015 1 266 24 24 LEU HG H 1.146 0.015 1 267 24 24 LEU C C 175.363 0.2 1 268 24 24 LEU CA C 56.901 0.2 1 269 24 24 LEU CB C 42.065 0.2 1 270 24 24 LEU CD1 C 22.956 0.2 1 271 24 24 LEU CD2 C 26.440 0.2 1 272 24 24 LEU CG C 27.076 0.2 1 273 24 24 LEU N N 120.865 0.2 1 274 25 25 ARG H H 9.473 0.015 1 275 25 25 ARG HA H 4.428 0.015 1 276 25 25 ARG HB2 H 1.673 0.015 2 277 25 25 ARG HB3 H 1.673 0.015 2 278 25 25 ARG HD2 H 3.221 0.015 2 279 25 25 ARG HD3 H 3.061 0.015 2 280 25 25 ARG HE H 8.327 0.015 1 281 25 25 ARG HG2 H 1.398 0.015 2 282 25 25 ARG HG3 H 1.347 0.015 2 283 25 25 ARG C C 175.729 0.2 1 284 25 25 ARG CA C 56.721 0.2 1 285 25 25 ARG CB C 31.109 0.2 1 286 25 25 ARG CD C 42.102 0.2 1 287 25 25 ARG CG C 27.242 0.2 1 288 25 25 ARG N N 130.455 0.2 1 289 25 25 ARG NE N 84.853 0.2 1 290 26 26 ARG H H 7.711 0.015 1 291 26 26 ARG HA H 4.559 0.015 1 292 26 26 ARG HB2 H 1.882 0.015 2 293 26 26 ARG HB3 H 1.683 0.015 2 294 26 26 ARG HD2 H 3.208 0.015 2 295 26 26 ARG HD3 H 3.132 0.015 2 296 26 26 ARG HG2 H 1.330 0.015 2 297 26 26 ARG HG3 H 1.302 0.015 2 298 26 26 ARG C C 173.724 0.2 1 299 26 26 ARG CA C 55.737 0.2 1 300 26 26 ARG CB C 33.261 0.2 1 301 26 26 ARG CD C 43.236 0.2 1 302 26 26 ARG CG C 26.424 0.2 1 303 26 26 ARG N N 113.305 0.2 1 304 27 27 GLU H H 8.848 0.015 1 305 27 27 GLU HA H 4.615 0.015 1 306 27 27 GLU HB2 H 2.110 0.015 2 307 27 27 GLU HB3 H 1.872 0.015 2 308 27 27 GLU HG2 H 2.375 0.015 2 309 27 27 GLU HG3 H 1.927 0.015 2 310 27 27 GLU C C 174.836 0.2 1 311 27 27 GLU CA C 55.901 0.2 1 312 27 27 GLU CB C 30.755 0.2 1 313 27 27 GLU CG C 38.349 0.2 1 314 27 27 GLU N N 121.934 0.2 1 315 28 28 VAL H H 8.603 0.015 1 316 28 28 VAL HA H 4.013 0.015 1 317 28 28 VAL HB H 1.999 0.015 1 318 28 28 VAL HG1 H 0.846 0.015 1 319 28 28 VAL HG2 H 0.949 0.015 1 320 28 28 VAL C C 175.561 0.2 1 321 28 28 VAL CA C 62.791 0.2 1 322 28 28 VAL CB C 32.710 0.2 1 323 28 28 VAL CG1 C 21.10 0.2 1 324 28 28 VAL CG2 C 21.18 0.2 1 325 28 28 VAL N N 125.545 0.2 1 326 29 29 ARG H H 8.735 0.015 1 327 29 29 ARG HA H 4.774 0.015 1 328 29 29 ARG HB2 H 2.110 0.015 2 329 29 29 ARG HB3 H 1.571 0.015 2 330 29 29 ARG HD2 H 3.165 0.015 2 331 29 29 ARG HD3 H 3.165 0.015 2 332 29 29 ARG HG2 H 1.625 0.015 2 333 29 29 ARG HG3 H 1.500 0.015 2 334 29 29 ARG C C 176.580 0.2 1 335 29 29 ARG CA C 55.481 0.2 1 336 29 29 ARG CB C 31.963 0.2 1 337 29 29 ARG CD C 43.213 0.2 1 338 29 29 ARG CG C 28.188 0.2 1 339 29 29 ARG N N 128.327 0.2 1 340 30 30 ILE H H 8.358 0.015 1 341 30 30 ILE HA H 3.882 0.015 1 342 30 30 ILE HB H 1.734 0.015 1 343 30 30 ILE HD1 H 0.794 0.015 1 344 30 30 ILE HG12 H 1.411 0.015 2 345 30 30 ILE HG13 H 1.063 0.015 2 346 30 30 ILE HG2 H 0.831 0.015 1 347 30 30 ILE C C 175.093 0.2 1 348 30 30 ILE CA C 61.669 0.2 1 349 30 30 ILE CB C 38.806 0.2 1 350 30 30 ILE CD1 C 12.608 0.2 1 351 30 30 ILE CG1 C 28.274 0.2 1 352 30 30 ILE CG2 C 16.983 0.2 1 353 30 30 ILE N N 121.957 0.2 1 354 31 31 GLN H H 8.560 0.015 1 355 31 31 GLN HA H 4.647 0.015 1 356 31 31 GLN HB2 H 2.060 0.015 2 357 31 31 GLN HB3 H 1.919 0.015 2 358 31 31 GLN HE21 H 7.561 0.015 1 359 31 31 GLN HE22 H 6.808 0.015 1 360 31 31 GLN HG2 H 2.374 0.015 2 361 31 31 GLN HG3 H 2.259 0.015 2 362 31 31 GLN C C 175.954 0.2 1 363 31 31 GLN CA C 54.833 0.2 1 364 31 31 GLN CB C 30.584 0.2 1 365 31 31 GLN CD C 180.369 0.2 1 366 31 31 GLN CG C 34.157 0.2 1 367 31 31 GLN N N 126.348 0.2 1 368 31 31 GLN NE2 N 112.189 0.2 1 369 32 32 ASN H H 8.994 0.015 1 370 32 32 ASN HA H 4.784 0.015 1 371 32 32 ASN HB2 H 2.864 0.015 2 372 32 32 ASN HB3 H 2.852 0.015 2 373 32 32 ASN HD21 H 7.544 0.015 1 374 32 32 ASN HD22 H 6.749 0.015 1 375 32 32 ASN C C 177.296 0.2 1 376 32 32 ASN CA C 53.206 0.2 1 377 32 32 ASN CB C 39.472 0.2 1 378 32 32 ASN CG C 175.983 0.2 1 379 32 32 ASN N N 122.834 0.2 1 380 32 32 ASN ND2 N 113.808 0.2 1 381 33 33 GLU H H 9.180 0.015 1 382 33 33 GLU HA H 4.063 0.015 1 383 33 33 GLU HB2 H 2.068 0.015 2 384 33 33 GLU HB3 H 2.068 0.015 2 385 33 33 GLU HG2 H 2.365 0.015 2 386 33 33 GLU HG3 H 2.354 0.015 2 387 33 33 GLU C C 176.787 0.2 1 388 33 33 GLU CA C 59.347 0.2 1 389 33 33 GLU CB C 29.294 0.2 1 390 33 33 GLU CG C 36.357 0.2 1 391 33 33 GLU N N 122.736 0.2 1 392 34 34 ASP H H 7.969 0.015 1 393 34 34 ASP HA H 4.499 0.015 1 394 34 34 ASP HB2 H 3.067 0.015 2 395 34 34 ASP HB3 H 2.639 0.015 2 396 34 34 ASP C C 177.111 0.2 1 397 34 34 ASP CA C 53.632 0.2 1 398 34 34 ASP CB C 39.807 0.2 1 399 34 34 ASP N N 115.921 0.2 1 400 35 35 GLY H H 8.083 0.015 1 401 35 35 GLY HA2 H 4.366 0.015 2 402 35 35 GLY HA3 H 3.657 0.015 2 403 35 35 GLY C C 174.584 0.2 1 404 35 35 GLY CA C 45.134 0.2 1 405 35 35 GLY N N 108.874 0.2 1 406 36 36 SER H H 8.274 0.015 1 407 36 36 SER HA H 4.389 0.015 1 408 36 36 SER HB2 H 4.041 0.015 2 409 36 36 SER HB3 H 3.965 0.015 2 410 36 36 SER C C 173.284 0.2 1 411 36 36 SER CA C 58.383 0.2 1 412 36 36 SER CB C 64.576 0.2 1 413 36 36 SER N N 117.428 0.2 1 414 37 37 VAL H H 8.508 0.015 1 415 37 37 VAL HA H 4.346 0.015 1 416 37 37 VAL HB H 2.011 0.015 1 417 37 37 VAL HG1 H 0.988 0.015 1 418 37 37 VAL HG2 H 0.974 0.015 1 419 37 37 VAL C C 176.370 0.2 1 420 37 37 VAL CA C 62.410 0.2 1 421 37 37 VAL CB C 33.086 0.2 1 422 37 37 VAL CG1 C 21.806 0.2 1 423 37 37 VAL CG2 C 20.855 0.2 1 424 37 37 VAL N N 119.189 0.2 1 425 38 38 SER H H 8.461 0.015 1 426 38 38 SER HA H 4.586 0.015 1 427 38 38 SER HB2 H 4.016 0.015 2 428 38 38 SER HB3 H 3.872 0.015 2 429 38 38 SER C C 173.829 0.2 1 430 38 38 SER CA C 57.618 0.2 1 431 38 38 SER CB C 64.537 0.2 1 432 38 38 SER N N 121.629 0.2 1 433 39 39 ASP H H 8.512 0.015 1 434 39 39 ASP HA H 4.606 0.015 1 435 39 39 ASP HB2 H 2.743 0.015 2 436 39 39 ASP HB3 H 2.605 0.015 2 437 39 39 ASP C C 176.557 0.2 1 438 39 39 ASP CA C 54.833 0.2 1 439 39 39 ASP CB C 41.123 0.2 1 440 39 39 ASP N N 120.305 0.2 1 441 40 40 GLU H H 8.311 0.015 1 442 40 40 GLU HA H 4.235 0.015 1 443 40 40 GLU HB2 H 1.885 0.015 2 444 40 40 GLU HB3 H 1.885 0.015 2 445 40 40 GLU HG2 H 2.261 0.015 2 446 40 40 GLU HG3 H 2.110 0.015 2 447 40 40 GLU C C 175.327 0.2 1 448 40 40 GLU CA C 56.215 0.2 1 449 40 40 GLU CB C 30.788 0.2 1 450 40 40 GLU CG C 36.099 0.2 1 451 40 40 GLU N N 120.680 0.2 1 452 41 41 ILE H H 8.465 0.015 1 453 41 41 ILE HA H 4.127 0.015 1 454 41 41 ILE HB H 1.746 0.015 1 455 41 41 ILE HD1 H 0.740 0.015 1 456 41 41 ILE HG12 H 1.540 0.015 2 457 41 41 ILE HG13 H 1.084 0.015 2 458 41 41 ILE HG2 H 0.794 0.015 1 459 41 41 ILE C C 175.380 0.2 1 460 41 41 ILE CA C 60.670 0.2 1 461 41 41 ILE CB C 38.805 0.2 1 462 41 41 ILE CD1 C 12.796 0.2 1 463 41 41 ILE CG1 C 28.108 0.2 1 464 41 41 ILE CG2 C 18.281 0.2 1 465 41 41 ILE N N 123.665 0.2 1 466 42 42 LYS H H 9.556 0.015 1 467 42 42 LYS HA H 4.428 0.015 1 468 42 42 LYS HB2 H 1.709 0.015 2 469 42 42 LYS HB3 H 1.620 0.015 2 470 42 42 LYS HD2 H 1.677 0.015 2 471 42 42 LYS HD3 H 1.546 0.015 2 472 42 42 LYS HE2 H 2.922 0.015 2 473 42 42 LYS HE3 H 2.922 0.015 2 474 42 42 LYS HG2 H 1.428 0.015 2 475 42 42 LYS HG3 H 1.285 0.015 2 476 42 42 LYS C C 177.277 0.2 1 477 42 42 LYS CA C 57.274 0.2 1 478 42 42 LYS CB C 35.169 0.2 1 479 42 42 LYS CD C 29.424 0.2 1 480 42 42 LYS CE C 42.125 0.2 1 481 42 42 LYS CG C 24.815 0.2 1 482 42 42 LYS N N 125.597 0.2 1 483 43 43 GLU H H 7.809 0.015 1 484 43 43 GLU HA H 4.886 0.015 1 485 43 43 GLU HB2 H 2.185 0.015 2 486 43 43 GLU HB3 H 1.856 0.015 2 487 43 43 GLU HG2 H 1.992 0.015 2 488 43 43 GLU HG3 H 1.953 0.015 2 489 43 43 GLU C C 173.593 0.2 1 490 43 43 GLU CA C 54.669 0.2 1 491 43 43 GLU CB C 32.882 0.2 1 492 43 43 GLU CG C 34.745 0.2 1 493 43 43 GLU N N 115.292 0.2 1 494 44 44 ARG H H 8.879 0.015 1 495 44 44 ARG HA H 4.917 0.015 1 496 44 44 ARG HB2 H 1.615 0.015 2 497 44 44 ARG HB3 H 1.242 0.015 2 498 44 44 ARG HD2 H 3.307 0.015 2 499 44 44 ARG HD3 H 3.106 0.015 2 500 44 44 ARG HE H 8.844 0.015 1 501 44 44 ARG HG2 H 1.766 0.015 2 502 44 44 ARG HG3 H 1.382 0.015 2 503 44 44 ARG C C 173.708 0.2 1 504 44 44 ARG CA C 55.965 0.2 1 505 44 44 ARG CB C 33.579 0.2 1 506 44 44 ARG CD C 43.228 0.2 1 507 44 44 ARG CG C 30.914 0.2 1 508 44 44 ARG N N 118.233 0.2 1 509 44 44 ARG NE N 85.385 0.2 1 510 45 45 THR H H 8.892 0.015 1 511 45 45 THR HA H 5.308 0.015 1 512 45 45 THR HB H 3.650 0.015 1 513 45 45 THR HG2 H 1.107 0.015 1 514 45 45 THR C C 173.357 0.2 1 515 45 45 THR CA C 60.939 0.2 1 516 45 45 THR CB C 70.054 0.2 1 517 45 45 THR CG2 C 22.692 0.2 1 518 45 45 THR N N 118.457 0.2 1 519 46 46 TYR H H 9.625 0.015 1 520 46 46 TYR HA H 4.771 0.015 1 521 46 46 TYR HB2 H 2.744 0.015 2 522 46 46 TYR HB3 H 2.556 0.015 2 523 46 46 TYR HD1 H 7.079 0.015 3 524 46 46 TYR HD2 H 7.079 0.015 3 525 46 46 TYR HE1 H 6.836 0.015 3 526 46 46 TYR HE2 H 6.836 0.015 3 527 46 46 TYR HH H 10.81 0.015 1 528 46 46 TYR C C 173.735 0.2 1 529 46 46 TYR CA C 57.480 0.2 1 530 46 46 TYR CB C 41.724 0.2 1 531 46 46 TYR CD1 C 133.603 0.2 3 532 46 46 TYR CD2 C 133.603 0.2 3 533 46 46 TYR CE1 C 118.045 0.2 3 534 46 46 TYR CE2 C 118.045 0.2 3 535 46 46 TYR N N 125.916 0.2 1 536 47 47 ASP H H 9.006 0.015 1 537 47 47 ASP HA H 5.399 0.015 1 538 47 47 ASP HB2 H 2.915 0.015 2 539 47 47 ASP HB3 H 2.558 0.015 2 540 47 47 ASP C C 175.094 0.2 1 541 47 47 ASP CA C 53.460 0.2 1 542 47 47 ASP CB C 41.947 0.2 1 543 47 47 ASP N N 122.109 0.2 1 544 48 48 LEU H H 9.066 0.015 1 545 48 48 LEU HA H 4.831 0.015 1 546 48 48 LEU HB2 H 1.482 0.015 2 547 48 48 LEU HB3 H 1.191 0.015 2 548 48 48 LEU HD1 H 0.783 0.015 1 549 48 48 LEU HD2 H 0.942 0.015 1 550 48 48 LEU HG H 1.636 0.015 1 551 48 48 LEU C C 174.977 0.2 1 552 48 48 LEU CA C 52.724 0.2 1 553 48 48 LEU CB C 44.844 0.2 1 554 48 48 LEU CD1 C 28.004 0.2 1 555 48 48 LEU CD2 C 25.791 0.2 1 556 48 48 LEU CG C 27.806 0.2 1 557 48 48 LEU N N 121.879 0.2 1 558 49 49 LYS H H 9.401 0.015 1 559 49 49 LYS HA H 4.477 0.015 1 560 49 49 LYS HB2 H 1.841 0.015 2 561 49 49 LYS HB3 H 1.619 0.015 2 562 49 49 LYS HD2 H 1.626 0.015 2 563 49 49 LYS HD3 H 1.556 0.015 2 564 49 49 LYS HE2 H 2.904 0.015 2 565 49 49 LYS HE3 H 2.779 0.015 2 566 49 49 LYS HG2 H 1.391 0.015 2 567 49 49 LYS HG3 H 1.241 0.015 2 568 49 49 LYS C C 176.225 0.2 1 569 49 49 LYS CA C 56.017 0.2 1 570 49 49 LYS CB C 33.838 0.2 1 571 49 49 LYS CD C 29.480 0.2 1 572 49 49 LYS CE C 42.146 0.2 1 573 49 49 LYS CG C 25.419 0.2 1 574 49 49 LYS N N 122.218 0.2 1 575 50 50 SER H H 8.266 0.015 1 576 50 50 SER HA H 5.222 0.015 1 577 50 50 SER HB2 H 3.987 0.015 2 578 50 50 SER HB3 H 3.773 0.015 2 579 50 50 SER C C 175.57 0.2 1 580 50 50 SER CA C 55.770 0.2 1 581 50 50 SER CB C 64.738 0.2 1 582 50 50 SER N N 117.388 0.2 1 583 51 51 LYS H H 9.276 0.015 1 584 51 51 LYS HA H 4.208 0.015 1 585 51 51 LYS HB2 H 2.049 0.015 2 586 51 51 LYS HB3 H 2.003 0.015 2 587 51 51 LYS HD2 H 1.706 0.015 2 588 51 51 LYS HD3 H 1.706 0.015 2 589 51 51 LYS HE2 H 2.983 0.015 2 590 51 51 LYS HE3 H 2.983 0.015 2 591 51 51 LYS HG2 H 1.477 0.015 2 592 51 51 LYS HG3 H 1.461 0.015 2 593 51 51 LYS C C 178.773 0.2 1 594 51 51 LYS CA C 58.674 0.2 1 595 51 51 LYS CB C 33.383 0.2 1 596 51 51 LYS CD C 29.210 0.2 1 597 51 51 LYS CE C 42.224 0.2 1 598 51 51 LYS CG C 25.078 0.2 1 599 51 51 LYS N N 130.55 0.2 1 600 52 52 GLY H H 8.320 0.015 1 601 52 52 GLY HA2 H 3.875 0.015 2 602 52 52 GLY HA3 H 3.628 0.015 2 603 52 52 GLY C C 175.108 0.2 1 604 52 52 GLY CA C 46.322 0.2 1 605 52 52 GLY N N 107.053 0.2 1 606 53 53 GLN H H 7.859 0.015 1 607 53 53 GLN HA H 4.409 0.015 1 608 53 53 GLN HB2 H 2.315 0.015 2 609 53 53 GLN HB3 H 1.730 0.015 2 610 53 53 GLN HE21 H 7.505 0.015 1 611 53 53 GLN HE22 H 6.844 0.015 1 612 53 53 GLN HG2 H 2.407 0.015 2 613 53 53 GLN HG3 H 2.213 0.015 2 614 53 53 GLN C C 176.469 0.2 1 615 53 53 GLN CA C 54.911 0.2 1 616 53 53 GLN CB C 29.675 0.2 1 617 53 53 GLN CD C 178.956 0.2 1 618 53 53 GLN CG C 33.733 0.2 1 619 53 53 GLN N N 115.482 0.2 1 620 53 53 GLN NE2 N 113.837 0.2 1 621 54 54 GLY H H 7.992 0.015 1 622 54 54 GLY HA2 H 3.934 0.015 2 623 54 54 GLY HA3 H 3.934 0.015 2 624 54 54 GLY C C 173.897 0.2 1 625 54 54 GLY CA C 46.574 0.2 1 626 54 54 GLY N N 110.111 0.2 1 627 55 55 ARG H H 7.652 0.015 1 628 55 55 ARG HA H 4.665 0.015 1 629 55 55 ARG HB2 H 1.994 0.015 2 630 55 55 ARG HB3 H 1.799 0.015 2 631 55 55 ARG HD2 H 3.046 0.015 2 632 55 55 ARG HD3 H 3.043 0.015 2 633 55 55 ARG HE H 7.215 0.015 1 634 55 55 ARG HG2 H 1.444 0.015 2 635 55 55 ARG HG3 H 1.370 0.015 2 636 55 55 ARG C C 174.649 0.2 1 637 55 55 ARG CA C 54.631 0.2 1 638 55 55 ARG CB C 32.166 0.2 1 639 55 55 ARG CD C 43.218 0.2 1 640 55 55 ARG CG C 25.279 0.2 1 641 55 55 ARG N N 114.214 0.2 1 642 55 55 ARG NE N 84.379 0.2 1 643 56 56 MET H H 8.593 0.015 1 644 56 56 MET HA H 5.012 0.015 1 645 56 56 MET HB2 H 2.023 0.015 2 646 56 56 MET HB3 H 1.955 0.015 2 647 56 56 MET HG2 H 2.533 0.015 2 648 56 56 MET HG3 H 2.408 0.015 2 649 56 56 MET C C 176.216 0.2 1 650 56 56 MET CA C 54.595 0.2 1 651 56 56 MET CB C 33.466 0.2 1 652 56 56 MET CG C 32.344 0.2 1 653 56 56 MET N N 121.270 0.2 1 654 57 57 ILE H H 9.393 0.015 1 655 57 57 ILE HA H 4.717 0.015 1 656 57 57 ILE HB H 1.740 0.015 1 657 57 57 ILE HD1 H 0.462 0.015 1 658 57 57 ILE HG12 H 1.267 0.015 2 659 57 57 ILE HG13 H 0.969 0.015 2 660 57 57 ILE HG2 H 0.820 0.015 1 661 57 57 ILE C C 173.883 0.2 1 662 57 57 ILE CA C 59.713 0.2 1 663 57 57 ILE CB C 40.933 0.2 1 664 57 57 ILE CD1 C 14.305 0.2 1 665 57 57 ILE CG1 C 26.517 0.2 1 666 57 57 ILE CG2 C 17.757 0.2 1 667 57 57 ILE N N 120.811 0.2 1 668 58 58 GLN H H 8.218 0.015 1 669 58 58 GLN HA H 5.407 0.015 1 670 58 58 GLN HB2 H 1.933 0.015 2 671 58 58 GLN HB3 H 1.682 0.015 2 672 58 58 GLN HE21 H 7.673 0.015 1 673 58 58 GLN HE22 H 6.545 0.015 1 674 58 58 GLN HG2 H 2.354 0.015 2 675 58 58 GLN HG3 H 2.232 0.015 2 676 58 58 GLN C C 175.368 0.2 1 677 58 58 GLN CA C 55.163 0.2 1 678 58 58 GLN CB C 30.841 0.2 1 679 58 58 GLN CD C 179.750 0.2 1 680 58 58 GLN CG C 34.769 0.2 1 681 58 58 GLN N N 122.281 0.2 1 682 58 58 GLN NE2 N 111.625 0.2 1 683 59 59 VAL H H 9.188 0.015 1 684 59 59 VAL HA H 5.025 0.015 1 685 59 59 VAL HB H 1.847 0.015 1 686 59 59 VAL HG1 H 0.784 0.015 1 687 59 59 VAL HG2 H 0.767 0.015 1 688 59 59 VAL C C 175.330 0.2 1 689 59 59 VAL CA C 59.975 0.2 1 690 59 59 VAL CB C 34.818 0.2 1 691 59 59 VAL CG1 C 21.897 0.2 1 692 59 59 VAL CG2 C 21.790 0.2 1 693 59 59 VAL N N 122.421 0.2 1 694 60 60 SER H H 9.022 0.015 1 695 60 60 SER HA H 5.811 0.015 1 696 60 60 SER HB2 H 3.711 0.015 2 697 60 60 SER HB3 H 3.665 0.015 2 698 60 60 SER C C 173.234 0.2 1 699 60 60 SER CA C 57.634 0.2 1 700 60 60 SER CB C 64.891 0.2 1 701 60 60 SER N N 124.709 0.2 1 702 61 61 ILE H H 9.226 0.015 1 703 61 61 ILE HA H 5.572 0.015 1 704 61 61 ILE HB H 2.139 0.015 1 705 61 61 ILE HD1 H 0.942 0.015 1 706 61 61 ILE HG12 H 1.586 0.015 2 707 61 61 ILE HG13 H 1.544 0.015 2 708 61 61 ILE HG2 H 0.958 0.015 1 709 61 61 ILE C C 173.955 0.2 1 710 61 61 ILE CA C 56.937 0.2 1 711 61 61 ILE CB C 39.596 0.2 1 712 61 61 ILE CD1 C 13.960 0.2 1 713 61 61 ILE CG1 C 25.793 0.2 1 714 61 61 ILE CG2 C 17.304 0.2 1 715 61 61 ILE N N 121.648 0.2 1 716 62 62 PRO HA H 4.606 0.015 1 717 62 62 PRO HB2 H 2.655 0.015 2 718 62 62 PRO HB3 H 2.162 0.015 2 719 62 62 PRO HD2 H 4.478 0.015 2 720 62 62 PRO HD3 H 3.784 0.015 2 721 62 62 PRO HG2 H 2.240 0.015 2 722 62 62 PRO HG3 H 2.159 0.015 2 723 62 62 PRO C C 178.143 0.2 1 724 62 62 PRO CA C 63.740 0.2 1 725 62 62 PRO CB C 33.303 0.2 1 726 62 62 PRO CD C 51.755 0.2 1 727 62 62 PRO CG C 27.925 0.2 1 728 63 63 ALA H H 7.803 0.015 1 729 63 63 ALA HA H 4.037 0.015 1 730 63 63 ALA HB H 1.251 0.015 1 731 63 63 ALA C C 175.942 0.2 1 732 63 63 ALA CA C 54.417 0.2 1 733 63 63 ALA CB C 19.345 0.2 1 734 63 63 ALA N N 123.695 0.2 1 735 64 64 SER H H 7.719 0.015 1 736 64 64 SER HA H 4.097 0.015 1 737 64 64 SER HB2 H 4.011 0.015 2 738 64 64 SER HB3 H 3.878 0.015 2 739 64 64 SER C C 175.199 0.2 1 740 64 64 SER CA C 59.474 0.2 1 741 64 64 SER CB C 62.125 0.2 1 742 64 64 SER N N 110.001 0.2 1 743 65 65 VAL H H 7.790 0.015 1 744 65 65 VAL HA H 4.360 0.015 1 745 65 65 VAL HB H 2.154 0.015 1 746 65 65 VAL HG1 H 1.171 0.015 1 747 65 65 VAL HG2 H 1.103 0.015 1 748 65 65 VAL C C 174.433 0.2 1 749 65 65 VAL CA C 60.335 0.2 1 750 65 65 VAL CB C 32.714 0.2 1 751 65 65 VAL CG1 C 21.151 0.2 1 752 65 65 VAL CG2 C 21.468 0.2 1 753 65 65 VAL N N 126.142 0.2 1 754 66 66 PRO HA H 4.369 0.015 1 755 66 66 PRO HB2 H 2.366 0.015 2 756 66 66 PRO HB3 H 1.806 0.015 2 757 66 66 PRO HD2 H 4.100 0.015 2 758 66 66 PRO HD3 H 3.704 0.015 2 759 66 66 PRO HG2 H 2.046 0.015 2 760 66 66 PRO HG3 H 1.984 0.015 2 761 66 66 PRO C C 177.412 0.2 1 762 66 66 PRO CA C 63.104 0.2 1 763 66 66 PRO CB C 32.558 0.2 1 764 66 66 PRO CD C 51.303 0.2 1 765 66 66 PRO CG C 27.500 0.2 1 766 67 67 LEU H H 8.578 0.015 1 767 67 67 LEU HA H 3.875 0.015 1 768 67 67 LEU HB2 H 1.632 0.015 2 769 67 67 LEU HB3 H 1.430 0.015 2 770 67 67 LEU HD1 H 1.121 0.015 1 771 67 67 LEU HD2 H 0.919 0.015 1 772 67 67 LEU HG H 1.498 0.015 1 773 67 67 LEU C C 176.077 0.2 1 774 67 67 LEU CA C 56.413 0.2 1 775 67 67 LEU CB C 43.279 0.2 1 776 67 67 LEU CD1 C 24.284 0.2 1 777 67 67 LEU CD2 C 25.824 0.2 1 778 67 67 LEU CG C 26.888 0.2 1 779 67 67 LEU N N 124.236 0.2 1 780 68 68 LYS H H 7.994 0.015 1 781 68 68 LYS HA H 3.793 0.015 1 782 68 68 LYS HB2 H 1.325 0.015 2 783 68 68 LYS HB3 H -0.079 0.015 2 784 68 68 LYS HD2 H 0.88 0.015 2 785 68 68 LYS HD3 H 0.88 0.015 2 786 68 68 LYS HE2 H 3.069 0.015 2 787 68 68 LYS HE3 H 2.753 0.015 2 788 68 68 LYS HG2 H 1.189 0.015 2 789 68 68 LYS HG3 H 0.460 0.015 2 790 68 68 LYS C C 175.601 0.2 1 791 68 68 LYS CA C 53.350 0.2 1 792 68 68 LYS CB C 31.035 0.2 1 793 68 68 LYS CD C 27.08 0.2 1 794 68 68 LYS CE C 42.77 0.2 1 795 68 68 LYS CG C 23.178 0.2 1 796 68 68 LYS N N 124.053 0.2 1 797 69 69 GLU H H 8.347 0.015 1 798 69 69 GLU HA H 4.501 0.015 1 799 69 69 GLU HB2 H 2.117 0.015 2 800 69 69 GLU HB3 H 1.688 0.015 2 801 69 69 GLU HG2 H 1.975 0.015 2 802 69 69 GLU HG3 H 1.975 0.015 2 803 69 69 GLU C C 175.304 0.2 1 804 69 69 GLU CA C 54.291 0.2 1 805 69 69 GLU CB C 29.285 0.2 1 806 69 69 GLU CG C 36.818 0.2 1 807 69 69 GLU N N 123.876 0.2 1 808 70 70 PHE H H 5.549 0.015 1 809 70 70 PHE HA H 4.592 0.015 1 810 70 70 PHE HB2 H 2.600 0.015 2 811 70 70 PHE HB3 H 1.107 0.015 2 812 70 70 PHE HD1 H 6.412 0.015 3 813 70 70 PHE HD2 H 6.412 0.015 3 814 70 70 PHE HE1 H 6.887 0.015 3 815 70 70 PHE HE2 H 6.887 0.015 3 816 70 70 PHE HZ H 7.278 0.015 1 817 70 70 PHE C C 174.443 0.2 1 818 70 70 PHE CA C 53.313 0.2 1 819 70 70 PHE CB C 38.335 0.2 1 820 70 70 PHE CD1 C 130.072 0.2 2 821 70 70 PHE CD2 C 130.072 0.2 2 822 70 70 PHE CE1 C 130.158 0.2 2 823 70 70 PHE CE2 C 130.158 0.2 2 824 70 70 PHE CZ C 129.994 0.2 1 825 70 70 PHE N N 117.781 0.2 1 826 71 71 ASP H H 8.791 0.015 1 827 71 71 ASP HA H 4.535 0.015 1 828 71 71 ASP HB2 H 2.704 0.015 2 829 71 71 ASP HB3 H 2.447 0.015 2 830 71 71 ASP C C 175.867 0.2 1 831 71 71 ASP CA C 54.248 0.2 1 832 71 71 ASP CB C 41.166 0.2 1 833 71 71 ASP N N 120.385 0.2 1 834 72 72 TYR H H 8.701 0.015 1 835 72 72 TYR HA H 4.283 0.015 1 836 72 72 TYR HB2 H 3.376 0.015 2 837 72 72 TYR HB3 H 2.857 0.015 2 838 72 72 TYR HD1 H 7.443 0.015 3 839 72 72 TYR HD2 H 7.443 0.015 3 840 72 72 TYR HE1 H 6.938 0.015 3 841 72 72 TYR HE2 H 6.938 0.015 3 842 72 72 TYR C C 177.470 0.2 1 843 72 72 TYR CA C 60.513 0.2 1 844 72 72 TYR CB C 38.320 0.2 1 845 72 72 TYR CD1 C 133.539 0.2 3 846 72 72 TYR CD2 C 133.539 0.2 3 847 72 72 TYR CE1 C 118.585 0.2 3 848 72 72 TYR CE2 C 118.585 0.2 3 849 72 72 TYR N N 121.876 0.2 1 850 73 73 ASN H H 8.819 0.015 1 851 73 73 ASN HA H 4.096 0.015 1 852 73 73 ASN HB2 H 2.986 0.015 2 853 73 73 ASN HB3 H 2.886 0.015 2 854 73 73 ASN HD21 H 7.527 0.015 1 855 73 73 ASN HD22 H 6.802 0.015 1 856 73 73 ASN C C 174.362 0.2 1 857 73 73 ASN CA C 54.289 0.2 1 858 73 73 ASN CB C 36.907 0.2 1 859 73 73 ASN CG C 176.901 0.2 1 860 73 73 ASN N N 121.726 0.2 1 861 73 73 ASN ND2 N 110.987 0.2 1 862 74 74 ALA H H 8.059 0.015 1 863 74 74 ALA HA H 4.100 0.015 1 864 74 74 ALA HB H 1.193 0.015 1 865 74 74 ALA C C 177.757 0.2 1 866 74 74 ALA CA C 53.153 0.2 1 867 74 74 ALA CB C 19.412 0.2 1 868 74 74 ALA N N 122.292 0.2 1 869 75 75 ARG H H 8.500 0.015 1 870 75 75 ARG HA H 4.758 0.015 1 871 75 75 ARG HB2 H 1.885 0.015 2 872 75 75 ARG HB3 H 1.767 0.015 2 873 75 75 ARG HD2 H 3.232 0.015 2 874 75 75 ARG HD3 H 3.178 0.015 2 875 75 75 ARG HG2 H 1.823 0.015 2 876 75 75 ARG HG3 H 1.594 0.015 2 877 75 75 ARG C C 176.812 0.2 1 878 75 75 ARG CA C 56.646 0.2 1 879 75 75 ARG CB C 29.375 0.2 1 880 75 75 ARG CD C 43.057 0.2 1 881 75 75 ARG CG C 28.003 0.2 1 882 75 75 ARG N N 122.871 0.2 1 883 76 76 VAL H H 7.965 0.015 1 884 76 76 VAL HA H 5.230 0.015 1 885 76 76 VAL HB H 1.958 0.015 1 886 76 76 VAL HG1 H 0.397 0.015 1 887 76 76 VAL HG2 H 0.498 0.015 1 888 76 76 VAL C C 173.758 0.2 1 889 76 76 VAL CA C 58.193 0.2 1 890 76 76 VAL CB C 36.536 0.2 1 891 76 76 VAL CG1 C 22.243 0.2 1 892 76 76 VAL CG2 C 18.907 0.2 1 893 76 76 VAL N N 116.220 0.2 1 894 77 77 GLU H H 9.166 0.015 1 895 77 77 GLU HA H 4.663 0.015 1 896 77 77 GLU HB2 H 1.866 0.015 2 897 77 77 GLU HB3 H 1.605 0.015 2 898 77 77 GLU HG2 H 2.084 0.015 2 899 77 77 GLU HG3 H 2.024 0.015 2 900 77 77 GLU C C 174.940 0.2 1 901 77 77 GLU CA C 53.546 0.2 1 902 77 77 GLU CB C 33.395 0.2 1 903 77 77 GLU CG C 35.698 0.2 1 904 77 77 GLU N N 116.413 0.2 1 905 78 78 LEU H H 8.670 0.015 1 906 78 78 LEU HA H 4.677 0.015 1 907 78 78 LEU HB2 H 1.684 0.015 2 908 78 78 LEU HB3 H 0.890 0.015 2 909 78 78 LEU HD1 H 0.390 0.015 1 910 78 78 LEU HD2 H 0.608 0.015 1 911 78 78 LEU HG H 1.487 0.015 1 912 78 78 LEU C C 176.036 0.2 1 913 78 78 LEU CA C 53.091 0.2 1 914 78 78 LEU CB C 43.276 0.2 1 915 78 78 LEU CD1 C 25.746 0.2 1 916 78 78 LEU CD2 C 24.554 0.2 1 917 78 78 LEU CG C 26.321 0.2 1 918 78 78 LEU N N 117.927 0.2 1 919 79 79 ILE H H 7.900 0.015 1 920 79 79 ILE HA H 4.312 0.015 1 921 79 79 ILE HB H 1.809 0.015 1 922 79 79 ILE HD1 H 0.648 0.015 1 923 79 79 ILE HG12 H 1.326 0.015 2 924 79 79 ILE HG13 H 1.209 0.015 2 925 79 79 ILE HG2 H 0.942 0.015 1 926 79 79 ILE C C 175.179 0.2 1 927 79 79 ILE CA C 58.294 0.2 1 928 79 79 ILE CB C 36.086 0.2 1 929 79 79 ILE CD1 C 9.456 0.2 1 930 79 79 ILE CG1 C 26.608 0.2 1 931 79 79 ILE CG2 C 16.927 0.2 1 932 79 79 ILE N N 121.667 0.2 1 933 80 80 ASN H H 9.412 0.015 1 934 80 80 ASN HA H 4.516 0.015 1 935 80 80 ASN HB2 H 2.967 0.015 2 936 80 80 ASN HB3 H 2.752 0.015 2 937 80 80 ASN HD21 H 7.984 0.015 1 938 80 80 ASN HD22 H 6.830 0.015 1 939 80 80 ASN C C 170.300 0.2 1 940 80 80 ASN CA C 54.198 0.2 1 941 80 80 ASN CB C 37.450 0.2 1 942 80 80 ASN CG C 177.660 0.2 1 943 80 80 ASN N N 123.831 0.2 1 944 80 80 ASN ND2 N 113.668 0.2 1 945 81 81 PRO HA H 5.185 0.015 1 946 81 81 PRO HB2 H 1.781 0.015 2 947 81 81 PRO HB3 H 1.781 0.015 2 948 81 81 PRO HD2 H 3.867 0.015 2 949 81 81 PRO HD3 H 3.237 0.015 2 950 81 81 PRO HG2 H 2.432 0.015 2 951 81 81 PRO HG3 H 1.997 0.015 2 952 81 81 PRO C C 176.865 0.2 1 953 81 81 PRO CA C 62.637 0.2 1 954 81 81 PRO CB C 32.965 0.2 1 955 81 81 PRO CD C 50.168 0.2 1 956 81 81 PRO CG C 27.506 0.2 1 957 82 82 ILE H H 9.374 0.015 1 958 82 82 ILE HA H 4.524 0.015 1 959 82 82 ILE HB H 1.812 0.015 1 960 82 82 ILE HD1 H 0.838 0.015 1 961 82 82 ILE HG12 H 1.472 0.015 2 962 82 82 ILE HG13 H 1.101 0.015 2 963 82 82 ILE HG2 H 0.887 0.015 1 964 82 82 ILE C C 174.731 0.2 1 965 82 82 ILE CA C 60.205 0.2 1 966 82 82 ILE CB C 41.737 0.2 1 967 82 82 ILE CD1 C 13.132 0.2 1 968 82 82 ILE CG1 C 26.957 0.2 1 969 82 82 ILE CG2 C 17.369 0.2 1 970 82 82 ILE N N 121.658 0.2 1 971 83 83 ALA H H 8.819 0.015 1 972 83 83 ALA HA H 4.773 0.015 1 973 83 83 ALA HB H 1.425 0.015 1 974 83 83 ALA C C 176.550 0.2 1 975 83 83 ALA CA C 52.069 0.2 1 976 83 83 ALA CB C 20.374 0.2 1 977 83 83 ALA N N 127.933 0.2 1 978 84 84 ASP H H 8.710 0.015 1 979 84 84 ASP HA H 4.894 0.015 1 980 84 84 ASP HB2 H 2.815 0.015 2 981 84 84 ASP HB3 H 2.485 0.015 2 982 84 84 ASP C C 175.997 0.2 1 983 84 84 ASP CA C 53.334 0.2 1 984 84 84 ASP CB C 42.104 0.2 1 985 84 84 ASP N N 122.009 0.2 1 986 85 85 THR H H 8.349 0.015 1 987 85 85 THR HA H 4.420 0.015 1 988 85 85 THR HB H 4.181 0.015 1 989 85 85 THR HG2 H 1.086 0.015 1 990 85 85 THR C C 175.085 0.2 1 991 85 85 THR CA C 62.304 0.2 1 992 85 85 THR CB C 69.718 0.2 1 993 85 85 THR CG2 C 21.762 0.2 1 994 85 85 THR N N 114.986 0.2 1 995 86 86 VAL H H 8.188 0.015 1 996 86 86 VAL HA H 4.021 0.015 1 997 86 86 VAL HB H 2.024 0.015 1 998 86 86 VAL HG1 H 0.865 0.015 2 999 86 86 VAL HG2 H 0.856 0.015 2 1000 86 86 VAL C C 176.519 0.2 1 1001 86 86 VAL CA C 63.046 0.2 1 1002 86 86 VAL CB C 32.526 0.2 1 1003 86 86 VAL CG1 C 21.21 0.2 2 1004 86 86 VAL CG2 C 21.08 0.2 2 1005 86 86 VAL N N 122.275 0.2 1 1006 87 87 ALA H H 8.194 0.015 1 1007 87 87 ALA HA H 4.212 0.015 1 1008 87 87 ALA HB H 1.271 0.015 1 1009 87 87 ALA C C 178.118 0.2 1 1010 87 87 ALA CA C 53.153 0.2 1 1011 87 87 ALA CB C 19.165 0.2 1 1012 87 87 ALA N N 126.609 0.2 1 1013 88 88 THR H H 7.914 0.015 1 1014 88 88 THR HA H 4.173 0.015 1 1015 88 88 THR HB H 4.214 0.015 1 1016 88 88 THR HG2 H 1.193 0.015 1 1017 88 88 THR C C 174.516 0.2 1 1018 88 88 THR CA C 62.785 0.2 1 1019 88 88 THR CB C 69.582 0.2 1 1020 88 88 THR CG2 C 21.797 0.2 1 1021 88 88 THR N N 112.328 0.2 1 1022 89 89 ALA H H 8.076 0.015 1 1023 89 89 ALA HA H 4.320 0.015 1 1024 89 89 ALA HB H 1.361 0.015 1 1025 89 89 ALA C C 178.014 0.2 1 1026 89 89 ALA CA C 53.079 0.2 1 1027 89 89 ALA CB C 19.335 0.2 1 1028 89 89 ALA N N 124.632 0.2 1 1029 90 90 THR H H 7.976 0.015 1 1030 90 90 THR HA H 4.203 0.015 1 1031 90 90 THR HB H 4.069 0.015 1 1032 90 90 THR HG2 H 1.025 0.015 1 1033 90 90 THR C C 174.427 0.2 1 1034 90 90 THR CA C 62.519 0.2 1 1035 90 90 THR CB C 69.721 0.2 1 1036 90 90 THR CG2 C 21.448 0.2 1 1037 90 90 THR N N 112.047 0.2 1 1038 91 91 TYR H H 7.959 0.015 1 1039 91 91 TYR HA H 4.564 0.015 1 1040 91 91 TYR HB2 H 3.034 0.015 2 1041 91 91 TYR HB3 H 2.925 0.015 2 1042 91 91 TYR HD1 H 7.048 0.015 3 1043 91 91 TYR HD2 H 7.048 0.015 3 1044 91 91 TYR HE1 H 6.759 0.015 3 1045 91 91 TYR HE2 H 6.759 0.015 3 1046 91 91 TYR C C 175.522 0.2 1 1047 91 91 TYR CA C 57.874 0.2 1 1048 91 91 TYR CB C 38.584 0.2 1 1049 91 91 TYR CD1 C 133.359 0.2 3 1050 91 91 TYR CD2 C 133.359 0.2 3 1051 91 91 TYR CE1 C 118.148 0.2 3 1052 91 91 TYR CE2 C 118.148 0.2 3 1053 91 91 TYR N N 121.184 0.2 1 1054 92 92 GLN H H 8.310 0.015 1 1055 92 92 GLN HA H 4.258 0.015 1 1056 92 92 GLN HB2 H 2.094 0.015 2 1057 92 92 GLN HB3 H 1.916 0.015 2 1058 92 92 GLN HE21 H 7.479 0.015 1 1059 92 92 GLN HE22 H 6.836 0.015 1 1060 92 92 GLN HG2 H 2.248 0.015 2 1061 92 92 GLN HG3 H 2.248 0.015 2 1062 92 92 GLN C C 176.099 0.2 1 1063 92 92 GLN CA C 56.109 0.2 1 1064 92 92 GLN CB C 29.112 0.2 1 1065 92 92 GLN CD C 180.499 0.2 1 1066 92 92 GLN CG C 33.780 0.2 1 1067 92 92 GLN N N 121.631 0.2 1 1068 92 92 GLN NE2 N 112.421 0.2 1 1069 93 93 GLY H H 8.052 0.015 1 1070 93 93 GLY HA2 H 4.023 0.015 2 1071 93 93 GLY HA3 H 3.856 0.015 2 1072 93 93 GLY C C 173.791 0.2 1 1073 93 93 GLY CA C 45.382 0.2 1 1074 93 93 GLY N N 109.847 0.2 1 1075 94 94 ALA H H 8.162 0.015 1 1076 94 94 ALA HA H 4.329 0.015 1 1077 94 94 ALA HB H 1.344 0.015 1 1078 94 94 ALA C C 177.392 0.2 1 1079 94 94 ALA CA C 52.558 0.2 1 1080 94 94 ALA CB C 19.526 0.2 1 1081 94 94 ALA N N 123.424 0.2 1 1082 95 95 ASP H H 8.457 0.015 1 1083 95 95 ASP HA H 4.608 0.015 1 1084 95 95 ASP HB2 H 2.703 0.015 2 1085 95 95 ASP HB3 H 2.616 0.015 2 1086 95 95 ASP C C 175.630 0.2 1 1087 95 95 ASP CA C 54.450 0.2 1 1088 95 95 ASP CB C 40.871 0.2 1 1089 95 95 ASP N N 118.814 0.2 1 1090 96 96 VAL H H 7.776 0.015 1 1091 96 96 VAL HA H 4.141 0.015 1 1092 96 96 VAL HB H 1.936 0.015 1 1093 96 96 VAL HG1 H 0.646 0.015 1 1094 96 96 VAL HG2 H 0.746 0.015 1 1095 96 96 VAL C C 175.301 0.2 1 1096 96 96 VAL CA C 61.435 0.2 1 1097 96 96 VAL CB C 33.517 0.2 1 1098 96 96 VAL CG1 C 21.404 0.2 1 1099 96 96 VAL CG2 C 20.127 0.2 1 1100 96 96 VAL N N 118.395 0.2 1 1101 97 97 ASP H H 8.315 0.015 1 1102 97 97 ASP HA H 4.681 0.015 1 1103 97 97 ASP HB2 H 2.484 0.015 2 1104 97 97 ASP HB3 H 2.484 0.015 2 1105 97 97 ASP C C 175.151 0.2 1 1106 97 97 ASP CA C 54.324 0.2 1 1107 97 97 ASP CB C 41.963 0.2 1 1108 97 97 ASP N N 123.905 0.2 1 1109 98 98 TRP H H 8.21 0.015 1 1110 98 98 TRP HA H 4.916 0.015 1 1111 98 98 TRP HB2 H 3.203 0.015 2 1112 98 98 TRP HB3 H 3.090 0.015 2 1113 98 98 TRP HD1 H 7.214 0.015 1 1114 98 98 TRP HE1 H 10.090 0.015 1 1115 98 98 TRP HE3 H 7.478 0.015 1 1116 98 98 TRP HH2 H 7.052 0.015 1 1117 98 98 TRP HZ2 H 7.375 0.015 1 1118 98 98 TRP HZ3 H 6.936 0.015 1 1119 98 98 TRP C C 174.585 0.2 1 1120 98 98 TRP CA C 56.164 0.2 1 1121 98 98 TRP CB C 31.466 0.2 1 1122 98 98 TRP CD1 C 126.256 0.2 1 1123 98 98 TRP CE3 C 120.315 0.2 1 1124 98 98 TRP CH2 C 124.288 0.2 1 1125 98 98 TRP CZ2 C 114.638 0.2 1 1126 98 98 TRP CZ3 C 121.311 0.2 1 1127 98 98 TRP N N 120.34 0.2 1 1128 98 98 TRP NE1 N 128.965 0.2 1 1129 99 99 TYR H H 8.760 0.015 1 1130 99 99 TYR HA H 5.119 0.015 1 1131 99 99 TYR HB2 H 3.015 0.015 2 1132 99 99 TYR HB3 H 2.986 0.015 2 1133 99 99 TYR HD1 H 7.087 0.015 3 1134 99 99 TYR HD2 H 7.087 0.015 3 1135 99 99 TYR HE1 H 6.704 0.015 3 1136 99 99 TYR HE2 H 6.704 0.015 3 1137 99 99 TYR C C 174.599 0.2 1 1138 99 99 TYR CA C 57.021 0.2 1 1139 99 99 TYR CB C 39.526 0.2 1 1140 99 99 TYR CD1 C 133.296 0.2 3 1141 99 99 TYR CD2 C 133.296 0.2 3 1142 99 99 TYR CE1 C 118.238 0.2 3 1143 99 99 TYR CE2 C 118.238 0.2 3 1144 99 99 TYR N N 123.319 0.2 1 1145 100 100 ILE H H 8.936 0.015 1 1146 100 100 ILE HA H 4.850 0.015 1 1147 100 100 ILE HB H 2.061 0.015 1 1148 100 100 ILE HD1 H 0.677 0.015 1 1149 100 100 ILE HG12 H 1.368 0.015 2 1150 100 100 ILE HG13 H 1.167 0.015 2 1151 100 100 ILE HG2 H 0.821 0.015 1 1152 100 100 ILE C C 175.070 0.2 1 1153 100 100 ILE CA C 58.998 0.2 1 1154 100 100 ILE CB C 40.667 0.2 1 1155 100 100 ILE CD1 C 13.329 0.2 1 1156 100 100 ILE CG1 C 27.744 0.2 1 1157 100 100 ILE CG2 C 18.519 0.2 1 1158 100 100 ILE N N 123.281 0.2 1 1159 101 101 LYS H H 8.987 0.015 1 1160 101 101 LYS HA H 5.313 0.015 1 1161 101 101 LYS HB2 H 1.969 0.015 2 1162 101 101 LYS HB3 H 1.749 0.015 2 1163 101 101 LYS HD2 H 1.700 0.015 2 1164 101 101 LYS HD3 H 1.700 0.015 2 1165 101 101 LYS HE2 H 2.980 0.015 2 1166 101 101 LYS HE3 H 2.980 0.015 2 1167 101 101 LYS HG2 H 1.486 0.015 2 1168 101 101 LYS HG3 H 1.412 0.015 2 1169 101 101 LYS C C 174.440 0.2 1 1170 101 101 LYS CA C 54.763 0.2 1 1171 101 101 LYS CB C 34.880 0.2 1 1172 101 101 LYS CD C 29.398 0.2 1 1173 101 101 LYS CE C 42.030 0.2 1 1174 101 101 LYS CG C 25.300 0.2 1 1175 101 101 LYS N N 126.210 0.2 1 1176 102 102 ALA H H 8.531 0.015 1 1177 102 102 ALA HA H 4.957 0.015 1 1178 102 102 ALA HB H 1.188 0.015 1 1179 102 102 ALA C C 175.024 0.2 1 1180 102 102 ALA CA C 50.701 0.2 1 1181 102 102 ALA CB C 21.618 0.2 1 1182 102 102 ALA N N 121.424 0.2 1 1183 103 103 ASP H H 8.339 0.015 1 1184 103 103 ASP HA H 4.603 0.015 1 1185 103 103 ASP HB2 H 2.722 0.015 2 1186 103 103 ASP HB3 H 2.359 0.015 2 1187 103 103 ASP C C 176.188 0.2 1 1188 103 103 ASP CA C 56.049 0.2 1 1189 103 103 ASP CB C 40.932 0.2 1 1190 103 103 ASP N N 117.773 0.2 1 1191 104 104 ASP H H 7.482 0.015 1 1192 104 104 ASP HA H 4.727 0.015 1 1193 104 104 ASP HB2 H 2.705 0.015 2 1194 104 104 ASP HB3 H 2.185 0.015 2 1195 104 104 ASP C C 174.261 0.2 1 1196 104 104 ASP CA C 52.768 0.2 1 1197 104 104 ASP CB C 42.587 0.2 1 1198 104 104 ASP N N 110.673 0.2 1 1199 105 105 ILE H H 9.267 0.015 1 1200 105 105 ILE HA H 4.631 0.015 1 1201 105 105 ILE HB H 1.326 0.015 1 1202 105 105 ILE HD1 H 0.627 0.015 1 1203 105 105 ILE HG12 H 1.572 0.015 2 1204 105 105 ILE HG13 H 0.740 0.015 2 1205 105 105 ILE HG2 H 0.778 0.015 1 1206 105 105 ILE C C 173.922 0.2 1 1207 105 105 ILE CA C 61.114 0.2 1 1208 105 105 ILE CB C 42.522 0.2 1 1209 105 105 ILE CD1 C 14.954 0.2 1 1210 105 105 ILE CG1 C 26.623 0.2 1 1211 105 105 ILE CG2 C 17.952 0.2 1 1212 105 105 ILE N N 121.380 0.2 1 1213 106 106 VAL H H 8.592 0.015 1 1214 106 106 VAL HA H 4.975 0.015 1 1215 106 106 VAL HB H 2.135 0.015 1 1216 106 106 VAL HG1 H 0.748 0.015 1 1217 106 106 VAL HG2 H 0.591 0.015 1 1218 106 106 VAL C C 175.049 0.2 1 1219 106 106 VAL CA C 58.028 0.2 1 1220 106 106 VAL CB C 35.388 0.2 1 1221 106 106 VAL CG1 C 21.666 0.2 1 1222 106 106 VAL CG2 C 18.815 0.2 1 1223 106 106 VAL N N 116.356 0.2 1 1224 107 107 LEU H H 8.360 0.015 1 1225 107 107 LEU HA H 4.167 0.015 1 1226 107 107 LEU HB2 H 1.357 0.015 2 1227 107 107 LEU HB3 H 1.300 0.015 2 1228 107 107 LEU HD1 H 0.672 0.015 1 1229 107 107 LEU HD2 H 0.194 0.015 1 1230 107 107 LEU HG H 0.954 0.015 1 1231 107 107 LEU C C 178.338 0.2 1 1232 107 107 LEU CA C 55.077 0.2 1 1233 107 107 LEU CB C 42.394 0.2 1 1234 107 107 LEU CD1 C 25.255 0.2 1 1235 107 107 LEU CD2 C 22.795 0.2 1 1236 107 107 LEU CG C 26.195 0.2 1 1237 107 107 LEU N N 121.368 0.2 1 1238 108 108 THR H H 7.977 0.015 1 1239 108 108 THR HA H 4.039 0.015 1 1240 108 108 THR HB H 3.703 0.015 1 1241 108 108 THR HG2 H 1.053 0.015 1 1242 108 108 THR C C 174.725 0.2 1 1243 108 108 THR CA C 63.513 0.2 1 1244 108 108 THR CB C 69.194 0.2 1 1245 108 108 THR CG2 C 21.784 0.2 1 1246 108 108 THR N N 118.728 0.2 1 1247 109 109 LEU H H 8.378 0.015 1 1248 109 109 LEU HA H 4.274 0.015 1 1249 109 109 LEU HB2 H 1.524 0.015 2 1250 109 109 LEU HB3 H 1.463 0.015 2 1251 109 109 LEU HD1 H 0.861 0.015 1 1252 109 109 LEU HD2 H 0.806 0.015 1 1253 109 109 LEU HG H 1.535 0.015 1 1254 109 109 LEU C C 177.058 0.2 1 1255 109 109 LEU CA C 55.045 0.2 1 1256 109 109 LEU CB C 42.620 0.2 1 1257 109 109 LEU CD1 C 24.943 0.2 1 1258 109 109 LEU CD2 C 23.548 0.2 1 1259 109 109 LEU CG C 27.053 0.2 1 1260 109 109 LEU N N 124.847 0.2 1 1261 110 110 GLU H H 8.145 0.015 1 1262 110 110 GLU HA H 4.146 0.015 1 1263 110 110 GLU HB2 H 1.905 0.015 2 1264 110 110 GLU HB3 H 1.830 0.015 2 1265 110 110 GLU HG2 H 2.172 0.015 2 1266 110 110 GLU HG3 H 2.107 0.015 2 1267 110 110 GLU C C 176.273 0.2 1 1268 110 110 GLU CA C 56.628 0.2 1 1269 110 110 GLU CB C 30.371 0.2 1 1270 110 110 GLU CG C 36.241 0.2 1 1271 110 110 GLU N N 120.886 0.2 1 stop_ save_