data_15304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR strcuture determination of the periplasmic domain of ExbD from E.coli ; _BMRB_accession_number 15304 _BMRB_flat_file_name bmr15304.str _Entry_type original _Submission_date 2007-06-14 _Accession_date 2007-06-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcia-Herrero A. . . 2 Peacock S. R. . 3 Howard P. S. . 4 Vogel H. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 565 "13C chemical shifts" 411 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-28 original author . stop_ _Original_release_date 2008-02-28 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the periplasmic domain of the TonB system ExbD protein reveals an unexpected structural homology with siderophore binding proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17927700 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcia-Herrero A. . . 2 Peacock S. R. . 3 Howard P. S. . 4 Vogel H. J. . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_volume 66 _Journal_issue 4 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 872 _Page_last 889 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ExbD periplasmic domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ExbD periplasmic domain' $Biopolymer_transport_exbD_protein 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_Biopolymer_transport_exbD_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Biopolymer_transport_exbD_protein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MDVKVNLPASTSTPQPRPEK PVYLSVKADNSMFIGNDPVT DETMITALNALTEGKKDTTI FFRADKTVDYETLMKVMDTL HQAGYLKIGLVGEETAKAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 44 ASP 3 45 VAL 4 46 LYS 5 47 VAL 6 48 ASN 7 49 LEU 8 50 PRO 9 51 ALA 10 52 SER 11 53 THR 12 54 SER 13 55 THR 14 56 PRO 15 57 GLN 16 58 PRO 17 59 ARG 18 60 PRO 19 61 GLU 20 62 LYS 21 63 PRO 22 64 VAL 23 65 TYR 24 66 LEU 25 67 SER 26 68 VAL 27 69 LYS 28 70 ALA 29 71 ASP 30 72 ASN 31 73 SER 32 74 MET 33 75 PHE 34 76 ILE 35 77 GLY 36 78 ASN 37 79 ASP 38 80 PRO 39 81 VAL 40 82 THR 41 83 ASP 42 84 GLU 43 85 THR 44 86 MET 45 87 ILE 46 88 THR 47 89 ALA 48 90 LEU 49 91 ASN 50 92 ALA 51 93 LEU 52 94 THR 53 95 GLU 54 96 GLY 55 97 LYS 56 98 LYS 57 99 ASP 58 100 THR 59 101 THR 60 102 ILE 61 103 PHE 62 104 PHE 63 105 ARG 64 106 ALA 65 107 ASP 66 108 LYS 67 109 THR 68 110 VAL 69 111 ASP 70 112 TYR 71 113 GLU 72 114 THR 73 115 LEU 74 116 MET 75 117 LYS 76 118 VAL 77 119 MET 78 120 ASP 79 121 THR 80 122 LEU 81 123 HIS 82 124 GLN 83 125 ALA 84 126 GLY 85 127 TYR 86 128 LEU 87 129 LYS 88 130 ILE 89 131 GLY 90 132 LEU 91 133 VAL 92 134 GLY 93 135 GLU 94 136 GLU 95 137 THR 96 138 ALA 97 139 LYS 98 140 ALA 99 141 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2PFU "Nmr Strcuture Determination Of The Periplasmic Domain Of Exbd From E.Coli" 100.00 99 100.00 100.00 1.80e-64 DBJ BAB37312 "uptake of enterochelin; tonB-dependent uptake of B colicins [Escherichia coli O157:H7 str. Sakai]" 100.00 141 98.99 100.00 2.57e-63 DBJ BAE77063 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K12 substr. W3110]" 100.00 141 98.99 100.00 2.57e-63 DBJ BAG78813 "biopolymer transport protein [Escherichia coli SE11]" 100.00 141 98.99 100.00 2.57e-63 DBJ BAI27294 "membrane spanning protein ExbD [Escherichia coli O26:H11 str. 11368]" 100.00 141 98.99 100.00 2.57e-63 DBJ BAI32408 "membrane spanning protein ExbD [Escherichia coli O103:H2 str. 12009]" 100.00 141 98.99 100.00 2.57e-63 EMBL CAP77468 "biopolymer transport protein exbD [Escherichia coli LF82]" 100.00 141 98.99 100.00 2.57e-63 EMBL CAQ33346 "ExbD uptake of enterochelin; tonB-dependent uptake of B colicins, subunit of TonB energy transducing system, vitamin B12 outer " 100.00 141 98.99 100.00 2.57e-63 EMBL CAQ90439 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia fergusonii ATCC 35469]" 100.00 141 97.98 98.99 1.75e-62 EMBL CAQ99968 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli IAI1]" 100.00 141 98.99 100.00 2.57e-63 EMBL CAR04618 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli S88]" 100.00 141 98.99 100.00 2.57e-63 GB AAA23733 "exbD peptide [Escherichia coli]" 100.00 141 98.99 100.00 2.57e-63 GB AAA69172 "exbD [Escherichia coli str. K-12 substr. MG1655]" 100.00 141 98.99 100.00 2.57e-63 GB AAC76041 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K-12 substr. MG1655]" 100.00 141 98.99 100.00 2.57e-63 GB AAG58141 "uptake of enterochelin; tonB-dependent uptake of B colicins [Escherichia coli O157:H7 str. EDL933]" 100.00 141 98.99 100.00 2.57e-63 GB AAN44528 "enterochelin transporter (uptake) [Shigella flexneri 2a str. 301]" 100.00 141 98.99 100.00 2.57e-63 REF NP_311916 "biopolymer transport protein ExbD [Escherichia coli O157:H7 str. Sakai]" 100.00 141 98.99 100.00 2.57e-63 REF NP_417478 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K-12 substr. MG1655]" 100.00 141 98.99 100.00 2.57e-63 REF NP_708821 "biopolymer transport protein ExbD [Shigella flexneri 2a str. 301]" 100.00 141 98.99 100.00 2.57e-63 REF WP_001062147 "MULTISPECIES: biopolymer transporter ExbD [Escherichia]" 100.00 141 98.99 100.00 2.33e-63 REF WP_001240704 "biopolymer transporter ExbD [Escherichia fergusonii]" 100.00 141 97.98 98.99 1.75e-62 SP P0ABV2 "RecName: Full=Biopolymer transport protein ExbD" 100.00 141 98.99 100.00 2.57e-63 SP P0ABV3 "RecName: Full=Biopolymer transport protein ExbD" 100.00 141 98.99 100.00 2.57e-63 SP P0ABV4 "RecName: Full=Biopolymer transport protein ExbD" 100.00 141 98.99 100.00 2.57e-63 SP P0ABV5 "RecName: Full=Biopolymer transport protein ExbD" 100.00 141 98.99 100.00 2.57e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Biopolymer_transport_exbD_protein 'E. coli' 562 Eubacteria . Escherichia coli K12 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 $Biopolymer_transport_exbD_protein 'recombinant technology' . Escherichia coli . pET30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.2mM per-ExbD U-15N, 13C, 100% D2O, pH 3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Biopolymer_transport_exbD_protein 0.2 mM '[U-13C; U-15N]' D2O 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.2mM per-ExbD U-15N, 90% H2O/10% D2O, pH 3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Biopolymer_transport_exbD_protein 0.2 mM [U-15N] D2O 10 % . H2O 90 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.2mM per-ExbD, 100% D2O, pH 3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Biopolymer_transport_exbD_protein 0.2 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_2 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' '2D NOESY' 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 'ExbD periplasmic domain' _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 44 2 ASP H H 8.930 0.020 1 2 44 2 ASP HA H 4.860 0.020 1 3 44 2 ASP HB2 H 2.998 0.020 2 4 44 2 ASP HB3 H 2.730 0.020 2 5 44 2 ASP C C 175.278 0.400 1 6 44 2 ASP CA C 53.516 0.400 1 7 44 2 ASP CB C 39.397 0.400 1 8 44 2 ASP N N 122.920 0.400 1 9 45 3 VAL H H 8.329 0.020 1 10 45 3 VAL HA H 4.120 0.020 1 11 45 3 VAL HB H 2.093 0.020 1 12 45 3 VAL HG1 H 0.930 0.020 1 13 45 3 VAL HG2 H 0.930 0.020 1 14 45 3 VAL C C 175.938 0.400 1 15 45 3 VAL CA C 62.422 0.400 1 16 45 3 VAL CB C 32.300 0.400 1 17 45 3 VAL CG1 C 21.172 0.400 1 18 45 3 VAL CG2 C 21.172 0.400 1 19 45 3 VAL N N 121.541 0.400 1 20 46 4 LYS H H 8.400 0.020 1 21 46 4 LYS HA H 4.387 0.020 1 22 46 4 LYS HB2 H 1.807 0.020 2 23 46 4 LYS HB3 H 1.807 0.020 2 24 46 4 LYS HD2 H 1.885 0.020 2 25 46 4 LYS HD3 H 1.885 0.020 2 26 46 4 LYS HE2 H 2.989 0.020 2 27 46 4 LYS HE3 H 2.989 0.020 2 28 46 4 LYS HG2 H 1.479 0.020 2 29 46 4 LYS HG3 H 1.479 0.020 2 30 46 4 LYS C C 176.333 0.400 1 31 46 4 LYS CA C 56.270 0.400 1 32 46 4 LYS CB C 32.874 0.400 1 33 46 4 LYS CD C 28.998 0.400 1 34 46 4 LYS CE C 42.286 0.400 1 35 46 4 LYS CG C 24.625 0.400 1 36 46 4 LYS N N 125.410 0.400 1 37 46 4 LYS NZ N 107.395 0.400 1 38 47 5 VAL H H 8.190 0.020 1 39 47 5 VAL HA H 4.118 0.020 1 40 47 5 VAL HB H 2.066 0.020 1 41 47 5 VAL HG1 H 0.911 0.020 1 42 47 5 VAL HG2 H 0.911 0.020 1 43 47 5 VAL C C 175.567 0.400 1 44 47 5 VAL CA C 61.954 0.400 1 45 47 5 VAL CB C 32.443 0.400 1 46 47 5 VAL CG1 C 21.172 0.400 1 47 47 5 VAL CG2 C 21.172 0.400 1 48 47 5 VAL N N 121.672 0.400 1 49 48 6 ASN H H 8.571 0.020 1 50 48 6 ASN HA H 4.750 0.020 1 51 48 6 ASN HB2 H 2.772 0.020 2 52 48 6 ASN HB3 H 2.772 0.020 2 53 48 6 ASN C C 174.566 0.400 1 54 48 6 ASN CA C 53.047 0.400 1 55 48 6 ASN CB C 38.901 0.400 1 56 48 6 ASN N N 123.230 0.400 1 57 49 7 LEU H H 8.286 0.020 1 58 49 7 LEU HA H 4.632 0.020 1 59 49 7 LEU HB2 H 1.609 0.020 2 60 49 7 LEU HB3 H 1.551 0.020 2 61 49 7 LEU HD1 H 0.936 0.020 1 62 49 7 LEU HD2 H 0.872 0.020 1 63 49 7 LEU HG H 2.053 0.020 1 64 49 7 LEU C C 175.162 0.400 1 65 49 7 LEU CA C 53.047 0.400 1 66 49 7 LEU CB C 41.825 0.400 1 67 49 7 LEU CD1 C 23.516 0.400 1 68 49 7 LEU CD2 C 23.516 0.400 1 69 49 7 LEU CG C 31.900 0.400 1 70 49 7 LEU N N 124.491 0.400 1 71 50 8 PRO HA H 4.443 0.020 1 72 50 8 PRO HB2 H 2.329 0.020 2 73 50 8 PRO HB3 H 1.976 0.020 2 74 50 8 PRO HD2 H 3.820 0.020 2 75 50 8 PRO HD3 H 3.694 0.020 2 76 50 8 PRO HG2 H 2.048 0.020 2 77 50 8 PRO HG3 H 2.048 0.020 2 78 50 8 PRO C C 176.734 0.400 1 79 50 8 PRO CA C 62.903 0.400 1 80 50 8 PRO CB C 31.839 0.400 1 81 50 8 PRO CD C 51.032 0.400 1 82 50 8 PRO CG C 26.895 0.400 1 83 51 9 ALA H H 8.424 0.020 1 84 51 9 ALA HA H 4.330 0.020 1 85 51 9 ALA HB H 1.428 0.020 1 86 51 9 ALA C C 178.124 0.400 1 87 51 9 ALA CA C 52.578 0.400 1 88 51 9 ALA CB C 19.297 0.400 1 89 51 9 ALA N N 124.364 0.400 1 90 52 10 SER H H 8.380 0.020 1 91 52 10 SER HA H 4.223 0.020 1 92 52 10 SER HB2 H 3.953 0.020 2 93 52 10 SER HB3 H 3.953 0.020 2 94 52 10 SER C C 174.982 0.400 1 95 52 10 SER CA C 58.672 0.400 1 96 52 10 SER CB C 63.829 0.400 1 97 52 10 SER N N 114.800 0.400 1 98 53 11 THR H H 8.227 0.020 1 99 53 11 THR HA H 4.478 0.020 1 100 53 11 THR HB H 4.478 0.020 1 101 53 11 THR HG2 H 1.274 0.020 1 102 53 11 THR C C 174.612 0.400 1 103 53 11 THR CA C 61.922 0.400 1 104 53 11 THR CB C 69.922 0.400 1 105 53 11 THR CG2 C 21.172 0.400 1 106 53 11 THR N N 115.236 0.400 1 107 54 12 SER H H 8.330 0.020 1 108 54 12 SER HA H 4.559 0.020 1 109 54 12 SER HB2 H 3.889 0.020 2 110 54 12 SER HB3 H 3.889 0.020 2 111 54 12 SER C C 174.299 0.400 1 112 54 12 SER CA C 58.204 0.400 1 113 54 12 SER CB C 63.891 0.400 1 114 54 12 SER N N 117.770 0.400 1 115 55 13 THR H H 8.274 0.020 1 116 55 13 THR HA H 4.624 0.020 1 117 55 13 THR HB H 4.148 0.020 1 118 55 13 THR HG2 H 1.260 0.020 1 119 55 13 THR C C 170.400 0.400 1 120 55 13 THR CA C 60.079 0.400 1 121 55 13 THR CB C 69.922 0.400 1 122 55 13 THR CG2 C 20.703 0.400 1 123 55 13 THR N N 118.865 0.400 1 124 56 14 PRO HA H 4.458 0.020 1 125 56 14 PRO HB2 H 1.982 0.020 2 126 56 14 PRO HB3 H 1.982 0.020 2 127 56 14 PRO HD2 H 3.724 0.020 2 128 56 14 PRO HD3 H 3.894 0.020 2 129 56 14 PRO HG2 H 2.090 0.020 2 130 56 14 PRO HG3 H 2.031 0.020 2 131 56 14 PRO C C 176.748 0.400 1 132 56 14 PRO CA C 63.076 0.400 1 133 56 14 PRO CB C 32.043 0.400 1 134 56 14 PRO CD C 50.873 0.400 1 135 56 14 PRO CG C 27.144 0.400 1 136 57 15 GLN H H 8.547 0.020 1 137 57 15 GLN HA H 4.620 0.020 1 138 57 15 GLN HB2 H 1.960 0.020 2 139 57 15 GLN HB3 H 1.960 0.020 2 140 57 15 GLN HG2 H 2.410 0.020 2 141 57 15 GLN HG3 H 2.410 0.020 2 142 57 15 GLN CA C 53.600 0.400 1 143 57 15 GLN CB C 29.141 0.400 1 144 57 15 GLN CG C 33.829 0.400 1 145 57 15 GLN N N 122.041 0.400 1 146 57 15 GLN NE2 N 112.934 0.400 1 147 58 16 PRO HA H 4.458 0.020 1 148 58 16 PRO HB2 H 2.309 0.020 2 149 58 16 PRO HB3 H 1.875 0.020 2 150 58 16 PRO HD2 H 3.684 0.020 2 151 58 16 PRO HD3 H 3.832 0.020 2 152 58 16 PRO HG2 H 2.054 0.020 2 153 58 16 PRO HG3 H 2.054 0.020 2 154 58 16 PRO C C 176.620 0.400 1 155 58 16 PRO CA C 62.872 0.400 1 156 58 16 PRO CB C 32.111 0.400 1 157 58 16 PRO CD C 51.172 0.400 1 158 58 16 PRO CG C 26.979 0.400 1 159 59 17 ARG H H 8.511 0.020 1 160 59 17 ARG HA H 4.643 0.020 1 161 59 17 ARG HB2 H 1.783 0.020 2 162 59 17 ARG HB3 H 1.890 0.020 2 163 59 17 ARG HD2 H 3.260 0.020 2 164 59 17 ARG HD3 H 3.260 0.020 2 165 59 17 ARG HG2 H 1.520 0.020 2 166 59 17 ARG HG3 H 1.590 0.020 2 167 59 17 ARG CA C 53.985 0.400 1 168 59 17 ARG CB C 30.195 0.400 1 169 59 17 ARG CD C 43.600 0.400 1 170 59 17 ARG CG C 27.210 0.400 1 171 59 17 ARG N N 122.731 0.400 1 172 60 18 PRO HA H 4.458 0.020 1 173 60 18 PRO HB2 H 2.329 0.020 2 174 60 18 PRO HB3 H 2.329 0.020 2 175 60 18 PRO HD2 H 3.688 0.020 2 176 60 18 PRO HD3 H 3.841 0.020 2 177 60 18 PRO HG2 H 2.050 0.020 2 178 60 18 PRO HG3 H 2.050 0.020 2 179 60 18 PRO C C 176.892 0.400 1 180 60 18 PRO CA C 62.940 0.400 1 181 60 18 PRO CB C 32.891 0.400 1 182 60 18 PRO CD C 50.696 0.400 1 183 60 18 PRO CG C 26.950 0.400 1 184 61 19 GLU H H 8.480 0.020 1 185 61 19 GLU HA H 4.391 0.020 1 186 61 19 GLU HB2 H 2.038 0.020 2 187 61 19 GLU HB3 H 2.038 0.020 2 188 61 19 GLU HG2 H 2.480 0.020 2 189 61 19 GLU HG3 H 2.440 0.020 2 190 61 19 GLU C C 176.174 0.400 1 191 61 19 GLU CA C 54.922 0.400 1 192 61 19 GLU CB C 29.141 0.400 1 193 61 19 GLU CG C 33.829 0.400 1 194 61 19 GLU N N 120.840 0.400 1 195 62 20 LYS H H 8.502 0.020 1 196 62 20 LYS HA H 4.620 0.020 1 197 62 20 LYS HB2 H 2.087 0.020 2 198 62 20 LYS HB3 H 2.087 0.020 2 199 62 20 LYS HD2 H 1.740 0.020 2 200 62 20 LYS HD3 H 1.740 0.020 2 201 62 20 LYS HE2 H 3.260 0.020 2 202 62 20 LYS HE3 H 3.260 0.020 2 203 62 20 LYS HG2 H 1.575 0.020 2 204 62 20 LYS HG3 H 1.575 0.020 2 205 62 20 LYS C C 171.420 0.400 1 206 62 20 LYS CA C 54.827 0.400 1 207 62 20 LYS CB C 32.422 0.400 1 208 62 20 LYS CD C 27.210 0.400 1 209 62 20 LYS CE C 43.600 0.400 1 210 62 20 LYS CG C 24.922 0.400 1 211 62 20 LYS N N 125.117 0.400 1 212 63 21 PRO HA H 4.448 0.020 1 213 63 21 PRO HB2 H 2.319 0.020 2 214 63 21 PRO HB3 H 2.319 0.020 2 215 63 21 PRO HD2 H 3.672 0.020 2 216 63 21 PRO HD3 H 3.709 0.020 2 217 63 21 PRO HG2 H 2.032 0.020 2 218 63 21 PRO HG3 H 2.032 0.020 2 219 63 21 PRO CA C 62.261 0.400 1 220 63 21 PRO CB C 32.422 0.400 1 221 63 21 PRO CD C 51.641 0.400 1 222 63 21 PRO CG C 26.751 0.400 1 223 64 22 VAL H H 8.570 0.020 1 224 64 22 VAL HA H 4.097 0.020 1 225 64 22 VAL HB H 1.915 0.020 1 226 64 22 VAL HG1 H 0.860 0.020 1 227 64 22 VAL HG2 H 0.860 0.020 1 228 64 22 VAL C C 173.862 0.400 1 229 64 22 VAL CA C 61.000 0.400 1 230 64 22 VAL CB C 33.770 0.400 1 231 64 22 VAL CG1 C 21.641 0.400 1 232 64 22 VAL CG2 C 21.641 0.400 1 233 64 22 VAL N N 120.453 0.400 1 234 65 23 TYR H H 8.600 0.020 1 235 65 23 TYR HA H 5.207 0.020 1 236 65 23 TYR HB2 H 2.820 0.020 2 237 65 23 TYR HB3 H 2.820 0.020 2 238 65 23 TYR HD1 H 7.040 0.020 1 239 65 23 TYR HD2 H 7.040 0.020 1 240 65 23 TYR HE1 H 6.540 0.020 1 241 65 23 TYR HE2 H 6.540 0.020 1 242 65 23 TYR C C 174.916 0.400 1 243 65 23 TYR CA C 57.210 0.400 1 244 65 23 TYR CB C 39.454 0.400 1 245 65 23 TYR N N 124.580 0.400 1 246 66 24 LEU H H 9.186 0.020 1 247 66 24 LEU HA H 5.261 0.020 1 248 66 24 LEU HB2 H 1.071 0.020 2 249 66 24 LEU HB3 H 1.582 0.020 2 250 66 24 LEU HD1 H 0.446 0.020 1 251 66 24 LEU HD2 H 0.615 0.020 1 252 66 24 LEU HG H 1.345 0.020 1 253 66 24 LEU C C 175.491 0.400 1 254 66 24 LEU CA C 53.516 0.400 1 255 66 24 LEU CB C 45.078 0.400 1 256 66 24 LEU CD1 C 25.860 0.400 1 257 66 24 LEU CD2 C 24.390 0.400 1 258 66 24 LEU CG C 27.730 0.400 1 259 66 24 LEU N N 128.669 0.400 1 260 67 25 SER H H 9.300 0.020 1 261 67 25 SER HA H 5.637 0.020 1 262 67 25 SER HB2 H 3.808 0.020 2 263 67 25 SER HB3 H 3.808 0.020 2 264 67 25 SER C C 173.470 0.400 1 265 67 25 SER CA C 56.784 0.400 1 266 67 25 SER CB C 65.267 0.400 1 267 67 25 SER N N 120.290 0.400 1 268 68 26 VAL H H 8.600 0.020 1 269 68 26 VAL HA H 4.847 0.020 1 270 68 26 VAL HB H 2.010 0.020 1 271 68 26 VAL HG1 H 1.036 0.020 1 272 68 26 VAL HG2 H 0.907 0.020 1 273 68 26 VAL C C 175.205 0.400 1 274 68 26 VAL CA C 60.950 0.400 1 275 68 26 VAL CB C 33.770 0.400 1 276 68 26 VAL CG1 C 22.190 0.400 1 277 68 26 VAL CG2 C 21.172 0.400 1 278 68 26 VAL N N 123.723 0.400 1 279 69 27 LYS H H 8.760 0.020 1 280 69 27 LYS HA H 4.630 0.020 1 281 69 27 LYS HB2 H 2.075 0.020 2 282 69 27 LYS HB3 H 1.580 0.020 2 283 69 27 LYS HD2 H 1.655 0.020 2 284 69 27 LYS HD3 H 1.655 0.020 2 285 69 27 LYS HE2 H 2.784 0.020 2 286 69 27 LYS HE3 H 2.784 0.020 2 287 69 27 LYS HG2 H 1.284 0.020 2 288 69 27 LYS HG3 H 1.284 0.020 2 289 69 27 LYS C C 176.007 0.400 1 290 69 27 LYS CA C 62.400 0.400 1 291 69 27 LYS CB C 33.820 0.400 1 292 69 27 LYS CD C 27.735 0.400 1 293 69 27 LYS CE C 41.272 0.400 1 294 69 27 LYS CG C 22.110 0.400 1 295 69 27 LYS N N 126.000 0.400 1 296 70 28 ALA H H 8.728 0.020 1 297 70 28 ALA HA H 4.018 0.020 1 298 70 28 ALA HB H 1.461 0.020 1 299 70 28 ALA C C 177.852 0.400 1 300 70 28 ALA CA C 53.985 0.400 1 301 70 28 ALA CB C 19.297 0.400 1 302 70 28 ALA N N 124.480 0.400 1 303 71 29 ASP H H 8.256 0.020 1 304 71 29 ASP HA H 4.497 0.020 1 305 71 29 ASP HB2 H 2.681 0.020 2 306 71 29 ASP HB3 H 3.049 0.020 2 307 71 29 ASP C C 176.455 0.400 1 308 71 29 ASP CA C 53.985 0.400 1 309 71 29 ASP CB C 39.315 0.400 1 310 71 29 ASP N N 118.722 0.400 1 311 72 30 ASN H H 8.380 0.020 1 312 72 30 ASN HA H 4.374 0.020 1 313 72 30 ASN HB2 H 2.971 0.020 2 314 72 30 ASN HB3 H 3.209 0.020 2 315 72 30 ASN HD21 H 7.515 0.020 2 316 72 30 ASN HD22 H 7.033 0.020 2 317 72 30 ASN C C 174.641 0.400 1 318 72 30 ASN CA C 54.453 0.400 1 319 72 30 ASN CB C 37.579 0.400 1 320 72 30 ASN N N 113.000 0.400 1 321 73 31 SER H H 7.710 0.020 1 322 73 31 SER HA H 4.404 0.020 1 323 73 31 SER HB2 H 3.883 0.020 2 324 73 31 SER HB3 H 3.889 0.020 2 325 73 31 SER C C 172.527 0.400 1 326 73 31 SER CA C 58.672 0.400 1 327 73 31 SER CB C 63.303 0.400 1 328 73 31 SER N N 115.080 0.400 1 329 74 32 MET H H 8.065 0.020 1 330 74 32 MET HA H 5.573 0.020 1 331 74 32 MET HB2 H 1.727 0.020 2 332 74 32 MET HB3 H 1.970 0.020 2 333 74 32 MET HE H 1.918 0.020 1 334 74 32 MET HG2 H 2.328 0.020 2 335 74 32 MET HG3 H 2.524 0.020 2 336 74 32 MET C C 174.974 0.400 1 337 74 32 MET CA C 54.397 0.400 1 338 74 32 MET CB C 37.579 0.400 1 339 74 32 MET CE C 16.953 0.400 1 340 74 32 MET CG C 31.954 0.400 1 341 74 32 MET N N 121.780 0.400 1 342 75 33 PHE H H 8.900 0.020 1 343 75 33 PHE HA H 5.190 0.020 1 344 75 33 PHE HB2 H 2.703 0.020 2 345 75 33 PHE HB3 H 2.900 0.020 2 346 75 33 PHE HD1 H 6.820 0.020 1 347 75 33 PHE HD2 H 6.820 0.020 1 348 75 33 PHE HE1 H 7.260 0.020 1 349 75 33 PHE HE2 H 7.260 0.020 1 350 75 33 PHE C C 175.228 0.400 1 351 75 33 PHE CA C 56.797 0.400 1 352 75 33 PHE CB C 44.141 0.400 1 353 75 33 PHE N N 118.800 0.400 1 354 76 34 ILE H H 8.830 0.020 1 355 76 34 ILE HA H 4.851 0.020 1 356 76 34 ILE HB H 1.790 0.020 1 357 76 34 ILE HD1 H 0.750 0.020 1 358 76 34 ILE HG12 H 1.496 0.020 2 359 76 34 ILE HG13 H 1.145 0.020 2 360 76 34 ILE HG2 H 0.890 0.020 1 361 76 34 ILE C C 177.606 0.400 1 362 76 34 ILE CA C 59.610 0.400 1 363 76 34 ILE CB C 37.990 0.400 1 364 76 34 ILE CD1 C 13.672 0.400 1 365 76 34 ILE CG1 C 27.700 0.400 1 366 76 34 ILE CG2 C 17.891 0.400 1 367 76 34 ILE N N 121.330 0.400 1 368 77 35 GLY H H 9.177 0.020 1 369 77 35 GLY HA2 H 4.139 0.020 2 370 77 35 GLY HA3 H 3.742 0.020 2 371 77 35 GLY C C 174.757 0.400 1 372 77 35 GLY CA C 47.422 0.400 1 373 77 35 GLY N N 118.894 0.400 1 374 78 36 ASN H H 9.170 0.020 1 375 78 36 ASN HA H 4.846 0.020 1 376 78 36 ASN HB2 H 2.989 0.020 2 377 78 36 ASN HB3 H 2.744 0.020 2 378 78 36 ASN C C 174.867 0.400 1 379 78 36 ASN CA C 52.578 0.400 1 380 78 36 ASN CB C 38.985 0.400 1 381 78 36 ASN N N 125.494 0.400 1 382 79 37 ASP H H 8.590 0.020 1 383 79 37 ASP HA H 5.330 0.020 1 384 79 37 ASP HB2 H 3.018 0.020 2 385 79 37 ASP HB3 H 3.018 0.020 2 386 79 37 ASP C C 173.009 0.400 1 387 79 37 ASP CA C 51.172 0.400 1 388 79 37 ASP CB C 39.922 0.400 1 389 79 37 ASP N N 121.409 0.400 1 390 80 38 PRO HA H 4.320 0.020 1 391 80 38 PRO HB2 H 2.070 0.020 2 392 80 38 PRO HB3 H 1.610 0.020 2 393 80 38 PRO HD2 H 4.229 0.020 2 394 80 38 PRO HD3 H 4.008 0.020 2 395 80 38 PRO HG2 H 2.070 0.020 2 396 80 38 PRO HG3 H 2.150 0.020 2 397 80 38 PRO C C 176.862 0.400 1 398 80 38 PRO CA C 62.422 0.400 1 399 80 38 PRO CB C 32.890 0.400 1 400 80 38 PRO CD C 51.172 0.400 1 401 80 38 PRO CG C 26.797 0.400 1 402 81 39 VAL H H 8.001 0.020 1 403 81 39 VAL HA H 4.522 0.020 1 404 81 39 VAL HB H 1.990 0.020 1 405 81 39 VAL HG1 H 0.760 0.020 1 406 81 39 VAL HG2 H 0.572 0.020 1 407 81 39 VAL C C 173.912 0.400 1 408 81 39 VAL CA C 59.141 0.400 1 409 81 39 VAL CB C 36.172 0.400 1 410 81 39 VAL CG1 C 22.110 0.400 1 411 81 39 VAL CG2 C 18.829 0.400 1 412 81 39 VAL N N 115.450 0.400 1 413 82 40 THR H H 7.672 0.020 1 414 82 40 THR HA H 4.746 0.020 1 415 82 40 THR HB H 4.657 0.020 1 416 82 40 THR HG2 H 1.184 0.020 1 417 82 40 THR C C 175.692 0.400 1 418 82 40 THR CA C 59.121 0.400 1 419 82 40 THR CB C 72.735 0.400 1 420 82 40 THR CG2 C 21.173 0.400 1 421 82 40 THR N N 110.320 0.400 1 422 83 41 ASP H H 9.370 0.020 1 423 83 41 ASP HA H 4.314 0.020 1 424 83 41 ASP HB2 H 2.818 0.020 2 425 83 41 ASP HB3 H 2.818 0.020 2 426 83 41 ASP C C 176.943 0.400 1 427 83 41 ASP CA C 56.797 0.400 1 428 83 41 ASP CB C 38.047 0.400 1 429 83 41 ASP N N 118.710 0.400 1 430 84 42 GLU H H 8.228 0.020 1 431 84 42 GLU HA H 4.336 0.020 1 432 84 42 GLU HB2 H 2.106 0.020 2 433 84 42 GLU HB3 H 2.106 0.020 2 434 84 42 GLU HG2 H 2.503 0.020 2 435 84 42 GLU HG3 H 2.503 0.020 2 436 84 42 GLU C C 177.827 0.400 1 437 84 42 GLU CA C 58.204 0.400 1 438 84 42 GLU CB C 29.141 0.400 1 439 84 42 GLU CG C 34.801 0.400 1 440 84 42 GLU N N 115.213 0.400 1 441 85 43 THR H H 7.510 0.020 1 442 85 43 THR HA H 4.664 0.020 1 443 85 43 THR HB H 4.627 0.020 1 444 85 43 THR HG2 H 1.180 0.020 1 445 85 43 THR C C 175.799 0.400 1 446 85 43 THR CA C 61.395 0.400 1 447 85 43 THR CB C 70.391 0.400 1 448 85 43 THR CG2 C 22.157 0.400 1 449 85 43 THR N N 108.315 0.400 1 450 86 44 MET H H 7.900 0.020 1 451 86 44 MET HA H 3.820 0.020 1 452 86 44 MET HB2 H 2.120 0.020 2 453 86 44 MET HB3 H 2.120 0.020 2 454 86 44 MET HE H 1.973 0.020 1 455 86 44 MET HG2 H 2.186 0.020 2 456 86 44 MET HG3 H 2.287 0.020 2 457 86 44 MET C C 176.605 0.400 1 458 86 44 MET CA C 60.547 0.400 1 459 86 44 MET CB C 32.422 0.400 1 460 86 44 MET CE C 16.953 0.400 1 461 86 44 MET CG C 30.500 0.400 1 462 86 44 MET N N 121.500 0.400 1 463 87 45 ILE H H 8.430 0.020 1 464 87 45 ILE HA H 3.686 0.020 1 465 87 45 ILE HB H 2.104 0.020 1 466 87 45 ILE HD1 H 0.760 0.020 1 467 87 45 ILE HG12 H 1.520 0.020 2 468 87 45 ILE HG13 H 1.520 0.020 2 469 87 45 ILE HG2 H 0.993 0.020 1 470 87 45 ILE C C 177.773 0.400 1 471 87 45 ILE CA C 62.934 0.400 1 472 87 45 ILE CB C 34.766 0.400 1 473 87 45 ILE CD1 C 10.860 0.400 1 474 87 45 ILE CG1 C 27.266 0.400 1 475 87 45 ILE CG2 C 17.360 0.400 1 476 87 45 ILE N N 117.970 0.400 1 477 88 46 THR H H 8.070 0.020 1 478 88 46 THR HA H 3.953 0.020 1 479 88 46 THR HB H 4.170 0.020 1 480 88 46 THR HG2 H 1.300 0.020 1 481 88 46 THR C C 177.011 0.400 1 482 88 46 THR CA C 66.640 0.400 1 483 88 46 THR CB C 68.000 0.400 1 484 88 46 THR CG2 C 21.641 0.400 1 485 88 46 THR N N 116.920 0.400 1 486 89 47 ALA H H 7.710 0.020 1 487 89 47 ALA HA H 4.240 0.020 1 488 89 47 ALA HB H 1.511 0.020 1 489 89 47 ALA C C 174.356 0.400 1 490 89 47 ALA CA C 55.094 0.400 1 491 89 47 ALA CB C 18.828 0.400 1 492 89 47 ALA N N 123.490 0.400 1 493 90 48 LEU H H 8.570 0.020 1 494 90 48 LEU HA H 3.445 0.020 1 495 90 48 LEU HB2 H 1.913 0.020 2 496 90 48 LEU HB3 H 1.913 0.020 2 497 90 48 LEU HD1 H 0.840 0.020 1 498 90 48 LEU HD2 H 0.347 0.020 1 499 90 48 LEU HG H 1.373 0.020 1 500 90 48 LEU C C 178.088 0.400 1 501 90 48 LEU CA C 67.110 0.400 1 502 90 48 LEU CB C 31.420 0.400 1 503 90 48 LEU CD1 C 22.991 0.400 1 504 90 48 LEU CD2 C 21.641 0.400 1 505 90 48 LEU CG C 26.790 0.400 1 506 90 48 LEU N N 119.800 0.400 1 507 91 49 ASN H H 8.979 0.020 1 508 91 49 ASN HA H 4.494 0.020 1 509 91 49 ASN HB2 H 2.700 0.020 2 510 91 49 ASN HB3 H 3.040 0.020 2 511 91 49 ASN C C 178.227 0.400 1 512 91 49 ASN CA C 54.397 0.400 1 513 91 49 ASN CB C 37.578 0.400 1 514 91 49 ASN N N 117.500 0.400 1 515 92 50 ALA H H 7.710 0.020 1 516 92 50 ALA HA H 4.232 0.020 1 517 92 50 ALA HB H 1.560 0.020 1 518 92 50 ALA C C 180.155 0.400 1 519 92 50 ALA CA C 54.886 0.400 1 520 92 50 ALA CB C 17.962 0.400 1 521 92 50 ALA N N 120.900 0.400 1 522 93 51 LEU H H 7.670 0.020 1 523 93 51 LEU HA H 4.340 0.020 1 524 93 51 LEU HB2 H 1.680 0.020 2 525 93 51 LEU HB3 H 1.980 0.020 2 526 93 51 LEU HD1 H 0.981 0.020 1 527 93 51 LEU HD2 H 0.981 0.020 1 528 93 51 LEU HG H 1.879 0.020 1 529 93 51 LEU C C 179.407 0.400 1 530 93 51 LEU CA C 56.829 0.400 1 531 93 51 LEU CB C 42.734 0.400 1 532 93 51 LEU CD1 C 23.985 0.400 1 533 93 51 LEU CD2 C 23.985 0.400 1 534 93 51 LEU CG C 27.266 0.400 1 535 93 51 LEU N N 117.980 0.400 1 536 94 52 THR H H 8.530 0.020 1 537 94 52 THR HA H 4.437 0.020 1 538 94 52 THR HB H 4.823 0.020 1 539 94 52 THR HG2 H 1.321 0.020 1 540 94 52 THR C C 177.112 0.400 1 541 94 52 THR CA C 61.485 0.400 1 542 94 52 THR CB C 70.860 0.400 1 543 94 52 THR CG2 C 22.110 0.400 1 544 94 52 THR N N 107.010 0.400 1 545 95 53 GLU H H 8.001 0.020 1 546 95 53 GLU HA H 4.062 0.020 1 547 95 53 GLU HB2 H 2.363 0.020 2 548 95 53 GLU HB3 H 2.363 0.020 2 549 95 53 GLU HG2 H 2.424 0.020 2 550 95 53 GLU HG3 H 2.424 0.020 2 551 95 53 GLU C C 176.199 0.400 1 552 95 53 GLU CA C 56.797 0.400 1 553 95 53 GLU CB C 26.346 0.400 1 554 95 53 GLU CG C 33.829 0.400 1 555 95 53 GLU N N 117.560 0.400 1 556 96 54 GLY H H 8.349 0.020 1 557 96 54 GLY HA2 H 4.120 0.020 2 558 96 54 GLY HA3 H 3.520 0.020 2 559 96 54 GLY C C 174.264 0.400 1 560 96 54 GLY CA C 44.600 0.400 1 561 96 54 GLY N N 105.347 0.400 1 562 97 55 LYS H H 7.400 0.020 1 563 97 55 LYS HA H 4.386 0.020 1 564 97 55 LYS HB2 H 2.125 0.020 2 565 97 55 LYS HB3 H 2.008 0.020 2 566 97 55 LYS HD2 H 1.779 0.020 2 567 97 55 LYS HD3 H 1.779 0.020 2 568 97 55 LYS HE2 H 3.053 0.020 2 569 97 55 LYS HE3 H 3.053 0.020 2 570 97 55 LYS HG2 H 1.588 0.020 2 571 97 55 LYS HG3 H 1.588 0.020 2 572 97 55 LYS C C 177.395 0.400 1 573 97 55 LYS CA C 56.797 0.400 1 574 97 55 LYS CB C 30.522 0.400 1 575 97 55 LYS CD C 29.061 0.400 1 576 97 55 LYS CE C 42.266 0.400 1 577 97 55 LYS CG C 24.453 0.400 1 578 97 55 LYS N N 120.080 0.400 1 579 98 56 LYS H H 8.510 0.020 1 580 98 56 LYS HA H 3.940 0.020 1 581 98 56 LYS HB2 H 1.823 0.020 2 582 98 56 LYS HB3 H 1.823 0.020 2 583 98 56 LYS HD2 H 1.748 0.020 2 584 98 56 LYS HD3 H 1.748 0.020 2 585 98 56 LYS HE2 H 3.255 0.020 2 586 98 56 LYS HE3 H 3.255 0.020 2 587 98 56 LYS HG2 H 1.005 0.020 2 588 98 56 LYS HG3 H 1.210 0.020 2 589 98 56 LYS C C 176.420 0.400 1 590 98 56 LYS CA C 56.741 0.400 1 591 98 56 LYS CB C 30.079 0.400 1 592 98 56 LYS CD C 26.779 0.400 1 593 98 56 LYS CE C 42.666 0.400 1 594 98 56 LYS CG C 24.390 0.400 1 595 98 56 LYS N N 126.202 0.400 1 596 99 57 ASP H H 8.510 0.020 1 597 99 57 ASP HA H 4.570 0.020 1 598 99 57 ASP HB2 H 2.671 0.020 2 599 99 57 ASP HB3 H 2.862 0.020 2 600 99 57 ASP C C 174.777 0.400 1 601 99 57 ASP CA C 52.991 0.400 1 602 99 57 ASP CB C 38.516 0.400 1 603 99 57 ASP N N 116.900 0.400 1 604 100 58 THR H H 7.400 0.020 1 605 100 58 THR HA H 3.971 0.020 1 606 100 58 THR HB H 3.971 0.020 1 607 100 58 THR HG2 H 1.301 0.020 1 608 100 58 THR C C 172.742 0.400 1 609 100 58 THR CA C 63.360 0.400 1 610 100 58 THR CB C 70.391 0.400 1 611 100 58 THR CG2 C 21.172 0.400 1 612 100 58 THR N N 117.350 0.400 1 613 101 59 THR H H 8.414 0.020 1 614 101 59 THR HA H 4.174 0.020 1 615 101 59 THR HB H 3.610 0.020 1 616 101 59 THR HG2 H 0.283 0.020 1 617 101 59 THR C C 172.505 0.400 1 618 101 59 THR CA C 63.829 0.400 1 619 101 59 THR CB C 69.454 0.400 1 620 101 59 THR CG2 C 21.116 0.400 1 621 101 59 THR N N 123.260 0.400 1 622 102 60 ILE H H 8.190 0.020 1 623 102 60 ILE HA H 4.399 0.020 1 624 102 60 ILE HB H 1.860 0.020 1 625 102 60 ILE HD1 H 0.343 0.020 1 626 102 60 ILE HG12 H 1.173 0.020 2 627 102 60 ILE HG13 H 1.173 0.020 2 628 102 60 ILE HG2 H 0.580 0.020 1 629 102 60 ILE C C 175.119 0.400 1 630 102 60 ILE CA C 58.204 0.400 1 631 102 60 ILE CB C 38.047 0.400 1 632 102 60 ILE CD1 C 11.797 0.400 1 633 102 60 ILE CG1 C 26.329 0.400 1 634 102 60 ILE CG2 C 16.940 0.400 1 635 102 60 ILE N N 126.467 0.400 1 636 103 61 PHE H H 8.900 0.020 1 637 103 61 PHE HA H 5.204 0.020 1 638 103 61 PHE HB2 H 2.498 0.020 2 639 103 61 PHE HB3 H 2.783 0.020 2 640 103 61 PHE HD1 H 6.780 0.020 1 641 103 61 PHE HD2 H 6.780 0.020 1 642 103 61 PHE HE1 H 7.240 0.020 1 643 103 61 PHE HE2 H 7.240 0.020 1 644 103 61 PHE C C 174.877 0.400 1 645 103 61 PHE CA C 57.266 0.400 1 646 103 61 PHE CB C 40.860 0.400 1 647 103 61 PHE N N 125.650 0.400 1 648 104 62 PHE H H 9.110 0.020 1 649 104 62 PHE HA H 5.590 0.020 1 650 104 62 PHE HB2 H 2.845 0.020 2 651 104 62 PHE HB3 H 3.018 0.020 2 652 104 62 PHE HD1 H 7.033 0.020 1 653 104 62 PHE HD2 H 7.033 0.020 1 654 104 62 PHE HE1 H 6.940 0.020 1 655 104 62 PHE HE2 H 6.940 0.020 1 656 104 62 PHE C C 174.407 0.400 1 657 104 62 PHE CA C 54.922 0.400 1 658 104 62 PHE CB C 41.300 0.400 1 659 104 62 PHE N N 123.447 0.400 1 660 105 63 ARG H H 9.020 0.020 1 661 105 63 ARG HA H 4.830 0.020 1 662 105 63 ARG HB2 H 1.855 0.020 2 663 105 63 ARG HB3 H 1.855 0.020 2 664 105 63 ARG HD2 H 3.138 0.020 2 665 105 63 ARG HD3 H 3.138 0.020 2 666 105 63 ARG HG2 H 1.650 0.020 2 667 105 63 ARG HG3 H 1.650 0.020 2 668 105 63 ARG C C 173.862 0.400 1 669 105 63 ARG CA C 54.453 0.400 1 670 105 63 ARG CB C 32.422 0.400 1 671 105 63 ARG CD C 44.141 0.400 1 672 105 63 ARG CG C 27.266 0.400 1 673 105 63 ARG N N 126.020 0.400 1 674 106 64 ALA H H 8.640 0.020 1 675 106 64 ALA HA H 5.223 0.020 1 676 106 64 ALA HB H 1.260 0.020 1 677 106 64 ALA C C 176.565 0.400 1 678 106 64 ALA CA C 50.235 0.400 1 679 106 64 ALA CB C 22.110 0.400 1 680 106 64 ALA N N 126.540 0.400 1 681 107 65 ASP H H 7.900 0.020 1 682 107 65 ASP HA H 4.685 0.020 1 683 107 65 ASP HB2 H 2.826 0.020 2 684 107 65 ASP HB3 H 2.692 0.020 2 685 107 65 ASP C C 176.987 0.400 1 686 107 65 ASP CA C 54.453 0.400 1 687 107 65 ASP CB C 42.209 0.400 1 688 107 65 ASP N N 121.600 0.400 1 689 108 66 LYS H H 8.700 0.020 1 690 108 66 LYS HA H 4.221 0.020 1 691 108 66 LYS HB2 H 1.987 0.020 2 692 108 66 LYS HB3 H 1.987 0.020 2 693 108 66 LYS HD2 H 1.930 0.020 2 694 108 66 LYS HD3 H 1.930 0.020 2 695 108 66 LYS HE2 H 3.006 0.020 2 696 108 66 LYS HE3 H 2.865 0.020 2 697 108 66 LYS HG2 H 1.539 0.020 2 698 108 66 LYS HG3 H 1.539 0.020 2 699 108 66 LYS C C 177.007 0.400 1 700 108 66 LYS CA C 58.682 0.400 1 701 108 66 LYS CB C 32.422 0.400 1 702 108 66 LYS CD C 29.192 0.400 1 703 108 66 LYS CE C 40.850 0.400 1 704 108 66 LYS CG C 24.922 0.400 1 705 108 66 LYS N N 120.740 0.400 1 706 109 67 THR H H 8.035 0.020 1 707 109 67 THR HA H 4.270 0.020 1 708 109 67 THR HB H 4.474 0.020 1 709 109 67 THR HG2 H 1.283 0.020 1 710 109 67 THR C C 175.031 0.400 1 711 109 67 THR CA C 62.422 0.400 1 712 109 67 THR CB C 68.985 0.400 1 713 109 67 THR CG2 C 22.110 0.400 1 714 109 67 THR N N 108.086 0.400 1 715 110 68 VAL H H 7.470 0.020 1 716 110 68 VAL HA H 3.960 0.020 1 717 110 68 VAL HB H 2.026 0.020 1 718 110 68 VAL HG1 H 0.991 0.020 1 719 110 68 VAL HG2 H 0.991 0.020 1 720 110 68 VAL C C 175.691 0.400 1 721 110 68 VAL CA C 63.360 0.400 1 722 110 68 VAL CB C 32.422 0.400 1 723 110 68 VAL CG1 C 20.703 0.400 1 724 110 68 VAL CG2 C 20.703 0.400 1 725 110 68 VAL N N 123.270 0.400 1 726 111 69 ASP H H 8.710 0.020 1 727 111 69 ASP HA H 4.645 0.020 1 728 111 69 ASP HB2 H 2.935 0.020 2 729 111 69 ASP HB3 H 3.072 0.020 2 730 111 69 ASP C C 176.150 0.400 1 731 111 69 ASP CA C 53.989 0.400 1 732 111 69 ASP CB C 41.328 0.400 1 733 111 69 ASP N N 126.170 0.400 1 734 112 70 TYR H H 8.840 0.020 1 735 112 70 TYR HA H 4.056 0.020 1 736 112 70 TYR HB2 H 3.207 0.020 2 737 112 70 TYR HB3 H 2.897 0.020 2 738 112 70 TYR HD1 H 7.050 0.020 1 739 112 70 TYR HD2 H 7.050 0.020 1 740 112 70 TYR HE1 H 6.790 0.020 1 741 112 70 TYR HE2 H 6.790 0.020 1 742 112 70 TYR C C 177.075 0.400 1 743 112 70 TYR CA C 61.890 0.400 1 744 112 70 TYR CB C 38.980 0.400 1 745 112 70 TYR N N 123.360 0.400 1 746 113 71 GLU H H 8.550 0.020 1 747 113 71 GLU HA H 3.904 0.020 1 748 113 71 GLU HB2 H 2.058 0.020 2 749 113 71 GLU HB3 H 2.058 0.020 2 750 113 71 GLU HG2 H 2.527 0.020 2 751 113 71 GLU HG3 H 2.527 0.020 2 752 113 71 GLU C C 179.338 0.400 1 753 113 71 GLU CA C 59.610 0.400 1 754 113 71 GLU CB C 27.765 0.400 1 755 113 71 GLU CG C 34.766 0.400 1 756 113 71 GLU N N 116.730 0.400 1 757 114 72 THR H H 7.780 0.020 1 758 114 72 THR HA H 4.320 0.020 1 759 114 72 THR HB H 3.890 0.020 1 760 114 72 THR HG2 H 1.203 0.020 1 761 114 72 THR C C 175.987 0.400 1 762 114 72 THR CA C 67.579 0.400 1 763 114 72 THR CB C 66.640 0.400 1 764 114 72 THR CG2 C 21.580 0.400 1 765 114 72 THR N N 117.340 0.400 1 766 115 73 LEU H H 7.570 0.020 1 767 115 73 LEU HA H 3.838 0.020 1 768 115 73 LEU HB2 H 1.699 0.020 2 769 115 73 LEU HB3 H 1.380 0.020 2 770 115 73 LEU HD1 H 0.735 0.020 1 771 115 73 LEU HD2 H 0.681 0.020 1 772 115 73 LEU HG H 1.398 0.020 1 773 115 73 LEU C C 178.670 0.400 1 774 115 73 LEU CA C 58.203 0.400 1 775 115 73 LEU CB C 40.860 0.400 1 776 115 73 LEU CD1 C 25.335 0.400 1 777 115 73 LEU CD2 C 23.980 0.400 1 778 115 73 LEU N N 120.510 0.400 1 779 116 74 MET H H 8.280 0.020 1 780 116 74 MET HA H 4.100 0.020 1 781 116 74 MET HB2 H 1.911 0.020 2 782 116 74 MET HB3 H 1.911 0.020 2 783 116 74 MET HE H 1.570 0.020 1 784 116 74 MET HG2 H 2.317 0.020 2 785 116 74 MET HG3 H 2.317 0.020 2 786 116 74 MET C C 178.503 0.400 1 787 116 74 MET CA C 57.210 0.400 1 788 116 74 MET CB C 32.400 0.400 1 789 116 74 MET CE C 16.953 0.400 1 790 116 74 MET CG C 31.900 0.400 1 791 116 74 MET N N 116.240 0.400 1 792 117 75 LYS H H 7.755 0.020 1 793 117 75 LYS HA H 4.146 0.020 1 794 117 75 LYS HB2 H 2.008 0.020 2 795 117 75 LYS HB3 H 2.008 0.020 2 796 117 75 LYS HD2 H 1.787 0.020 2 797 117 75 LYS HD3 H 1.787 0.020 2 798 117 75 LYS HE2 H 3.047 0.020 2 799 117 75 LYS HE3 H 3.047 0.020 2 800 117 75 LYS HG2 H 1.586 0.020 2 801 117 75 LYS HG3 H 1.586 0.020 2 802 117 75 LYS C C 173.559 0.400 1 803 117 75 LYS CA C 59.610 0.400 1 804 117 75 LYS CB C 31.495 0.400 1 805 117 75 LYS CD C 28.600 0.400 1 806 117 75 LYS CE C 37.453 0.400 1 807 117 75 LYS CG C 24.877 0.400 1 808 117 75 LYS N N 120.230 0.400 1 809 118 76 VAL H H 7.880 0.020 1 810 118 76 VAL HA H 3.598 0.020 1 811 118 76 VAL HB H 2.163 0.020 1 812 118 76 VAL HG1 H 1.050 0.020 1 813 118 76 VAL HG2 H 0.677 0.020 1 814 118 76 VAL C C 178.205 0.400 1 815 118 76 VAL CA C 66.641 0.400 1 816 118 76 VAL CB C 31.485 0.400 1 817 118 76 VAL CG1 C 22.900 0.400 1 818 118 76 VAL CG2 C 22.574 0.400 1 819 118 76 VAL N N 120.500 0.400 1 820 119 77 MET H H 8.262 0.020 1 821 119 77 MET HA H 3.904 0.020 1 822 119 77 MET HB2 H 2.010 0.020 2 823 119 77 MET HB3 H 2.010 0.020 2 824 119 77 MET HE H 1.770 0.020 1 825 119 77 MET HG2 H 2.530 0.020 2 826 119 77 MET HG3 H 2.530 0.020 2 827 119 77 MET C C 178.200 0.400 1 828 119 77 MET CA C 59.610 0.400 1 829 119 77 MET CB C 32.422 0.400 1 830 119 77 MET CE C 16.906 0.400 1 831 119 77 MET CG C 35.230 0.400 1 832 119 77 MET N N 118.320 0.400 1 833 120 78 ASP H H 8.720 0.020 1 834 120 78 ASP HA H 4.400 0.020 1 835 120 78 ASP HB2 H 2.988 0.020 2 836 120 78 ASP HB3 H 2.818 0.020 2 837 120 78 ASP C C 178.216 0.400 1 838 120 78 ASP CA C 56.797 0.400 1 839 120 78 ASP CB C 38.980 0.400 1 840 120 78 ASP N N 117.800 0.400 1 841 121 79 THR H H 8.040 0.020 1 842 121 79 THR HA H 3.939 0.020 1 843 121 79 THR HB H 4.382 0.020 1 844 121 79 THR HG2 H 1.290 0.020 1 845 121 79 THR C C 176.582 0.400 1 846 121 79 THR CA C 66.641 0.400 1 847 121 79 THR CB C 68.516 0.400 1 848 121 79 THR CG2 C 22.100 0.400 1 849 121 79 THR N N 118.470 0.400 1 850 122 80 LEU H H 7.931 0.020 1 851 122 80 LEU HA H 4.136 0.020 1 852 122 80 LEU HB2 H 1.989 0.020 2 853 122 80 LEU HB3 H 1.989 0.020 2 854 122 80 LEU HD1 H 0.626 0.020 1 855 122 80 LEU HD2 H 0.730 0.020 1 856 122 80 LEU HG H 1.630 0.020 1 857 122 80 LEU C C 178.936 0.400 1 858 122 80 LEU CA C 58.672 0.400 1 859 122 80 LEU CB C 41.328 0.400 1 860 122 80 LEU CD1 C 22.170 0.400 1 861 122 80 LEU CD2 C 22.170 0.400 1 862 122 80 LEU CG C 25.330 0.400 1 863 122 80 LEU N N 121.676 0.400 1 864 123 81 HIS H H 8.825 0.020 1 865 123 81 HIS HA H 4.455 0.020 1 866 123 81 HIS HB2 H 3.334 0.020 2 867 123 81 HIS HB3 H 3.512 0.020 2 868 123 81 HIS HD2 H 7.770 0.020 1 869 123 81 HIS HE1 H 7.960 0.020 1 870 123 81 HIS C C 179.780 0.400 1 871 123 81 HIS CA C 57.732 0.400 1 872 123 81 HIS CB C 28.672 0.400 1 873 123 81 HIS N N 117.910 0.400 1 874 124 82 GLN H H 8.740 0.020 1 875 124 82 GLN HA H 4.092 0.020 1 876 124 82 GLN HB2 H 2.257 0.020 2 877 124 82 GLN HB3 H 2.257 0.020 2 878 124 82 GLN HG2 H 2.537 0.020 2 879 124 82 GLN HG3 H 2.632 0.020 2 880 124 82 GLN C C 177.091 0.400 1 881 124 82 GLN CA C 58.672 0.400 1 882 124 82 GLN CB C 28.204 0.400 1 883 124 82 GLN CG C 33.770 0.400 1 884 124 82 GLN N N 120.420 0.400 1 885 125 83 ALA H H 7.330 0.020 1 886 125 83 ALA HA H 4.495 0.020 1 887 125 83 ALA HB H 1.810 0.020 1 888 125 83 ALA C C 176.371 0.400 1 889 125 83 ALA CA C 52.110 0.400 1 890 125 83 ALA CB C 19.756 0.400 1 891 125 83 ALA N N 119.130 0.400 1 892 126 84 GLY H H 7.780 0.020 1 893 126 84 GLY HA2 H 4.111 0.020 2 894 126 84 GLY HA3 H 3.505 0.020 2 895 126 84 GLY C C 173.562 0.400 1 896 126 84 GLY CA C 44.610 0.400 1 897 126 84 GLY N N 104.120 0.400 1 898 127 85 TYR H H 7.910 0.020 1 899 127 85 TYR HA H 4.551 0.020 1 900 127 85 TYR HB2 H 3.002 0.020 2 901 127 85 TYR HB3 H 2.680 0.020 2 902 127 85 TYR HD1 H 7.180 0.020 1 903 127 85 TYR HD2 H 7.180 0.020 1 904 127 85 TYR HE1 H 6.690 0.020 1 905 127 85 TYR HE2 H 6.690 0.020 1 906 127 85 TYR C C 177.192 0.400 1 907 127 85 TYR CA C 59.610 0.400 1 908 127 85 TYR CB C 37.110 0.400 1 909 127 85 TYR N N 120.310 0.400 1 910 128 86 LEU H H 7.835 0.020 1 911 128 86 LEU HA H 4.357 0.020 1 912 128 86 LEU HB2 H 1.622 0.020 2 913 128 86 LEU HB3 H 1.622 0.020 2 914 128 86 LEU HD1 H 0.658 0.020 1 915 128 86 LEU HD2 H 0.658 0.020 1 916 128 86 LEU HG H 1.620 0.020 1 917 128 86 LEU C C 178.503 0.400 1 918 128 86 LEU CA C 54.456 0.400 1 919 128 86 LEU CB C 43.203 0.400 1 920 128 86 LEU CD1 C 22.578 0.400 1 921 128 86 LEU CD2 C 22.578 0.400 1 922 128 86 LEU CG C 25.860 0.400 1 923 128 86 LEU N N 120.100 0.400 1 924 129 87 LYS H H 9.330 0.020 1 925 129 87 LYS HA H 4.512 0.020 1 926 129 87 LYS HB2 H 1.750 0.020 2 927 129 87 LYS HB3 H 1.750 0.020 2 928 129 87 LYS HD2 H 1.632 0.020 2 929 129 87 LYS HD3 H 1.632 0.020 2 930 129 87 LYS HE2 H 2.787 0.020 2 931 129 87 LYS HE3 H 2.936 0.020 2 932 129 87 LYS HG2 H 1.290 0.020 2 933 129 87 LYS HG3 H 1.347 0.020 2 934 129 87 LYS C C 173.251 0.400 1 935 129 87 LYS CA C 54.922 0.400 1 936 129 87 LYS CB C 31.000 0.400 1 937 129 87 LYS CD C 28.670 0.400 1 938 129 87 LYS CE C 42.286 0.400 1 939 129 87 LYS CG C 23.985 0.400 1 940 129 87 LYS N N 125.180 0.400 1 941 130 88 ILE H H 7.589 0.020 1 942 130 88 ILE HA H 5.015 0.020 1 943 130 88 ILE HB H 1.770 0.020 1 944 130 88 ILE HD1 H 0.803 0.020 1 945 130 88 ILE HG12 H 1.007 0.020 2 946 130 88 ILE HG13 H 1.378 0.020 2 947 130 88 ILE HG2 H 0.753 0.020 1 948 130 88 ILE C C 176.481 0.400 1 949 130 88 ILE CA C 58.672 0.400 1 950 130 88 ILE CB C 40.391 0.400 1 951 130 88 ILE CD1 C 14.141 0.400 1 952 130 88 ILE CG1 C 27.266 0.400 1 953 130 88 ILE CG2 C 18.360 0.400 1 954 130 88 ILE N N 122.487 0.400 1 955 131 89 GLY H H 8.960 0.020 1 956 131 89 GLY HA2 H 4.543 0.020 2 957 131 89 GLY HA3 H 3.488 0.020 2 958 131 89 GLY C C 171.936 0.400 1 959 131 89 GLY CA C 44.610 0.400 1 960 131 89 GLY N N 115.300 0.400 1 961 132 90 LEU H H 8.610 0.020 1 962 132 90 LEU HA H 5.061 0.020 1 963 132 90 LEU HB2 H 1.658 0.020 2 964 132 90 LEU HB3 H 1.658 0.020 2 965 132 90 LEU HD1 H 0.857 0.020 1 966 132 90 LEU HD2 H 0.886 0.020 1 967 132 90 LEU HG H 1.645 0.020 1 968 132 90 LEU C C 177.246 0.400 1 969 132 90 LEU CA C 54.453 0.400 1 970 132 90 LEU CB C 42.735 0.400 1 971 132 90 LEU CD1 C 24.920 0.400 1 972 132 90 LEU CD2 C 24.920 0.400 1 973 132 90 LEU CG C 28.672 0.400 1 974 132 90 LEU N N 124.560 0.400 1 975 133 91 VAL H H 8.630 0.020 1 976 133 91 VAL HA H 4.299 0.020 1 977 133 91 VAL HB H 2.109 0.020 1 978 133 91 VAL HG1 H 0.991 0.020 1 979 133 91 VAL HG2 H 0.991 0.020 1 980 133 91 VAL C C 176.296 0.400 1 981 133 91 VAL CA C 61.953 0.400 1 982 133 91 VAL CB C 33.360 0.400 1 983 133 91 VAL CG1 C 21.163 0.400 1 984 133 91 VAL CG2 C 21.163 0.400 1 985 133 91 VAL N N 123.280 0.400 1 986 134 92 GLY H H 8.620 0.020 1 987 134 92 GLY HA2 H 4.154 0.020 2 988 134 92 GLY HA3 H 4.007 0.020 2 989 134 92 GLY C C 174.157 0.400 1 990 134 92 GLY CA C 45.097 0.400 1 991 134 92 GLY N N 112.500 0.400 1 992 135 93 GLU H H 8.278 0.020 1 993 135 93 GLU HA H 4.387 0.020 1 994 135 93 GLU HB2 H 2.124 0.020 2 995 135 93 GLU HB3 H 2.134 0.020 2 996 135 93 GLU HG2 H 2.419 0.020 2 997 135 93 GLU HG3 H 2.419 0.020 2 998 135 93 GLU C C 176.500 0.400 1 999 135 93 GLU CA C 56.797 0.400 1 1000 135 93 GLU CB C 29.141 0.400 1 1001 135 93 GLU CG C 34.766 0.400 1 1002 135 93 GLU N N 119.460 0.400 1 1003 136 94 GLU H H 8.680 0.020 1 1004 136 94 GLU HA H 4.387 0.020 1 1005 136 94 GLU HB2 H 2.030 0.020 2 1006 136 94 GLU HB3 H 2.030 0.020 2 1007 136 94 GLU HG2 H 2.415 0.020 2 1008 136 94 GLU HG3 H 2.415 0.020 2 1009 136 94 GLU C C 176.970 0.400 1 1010 136 94 GLU CA C 56.797 0.400 1 1011 136 94 GLU CB C 29.141 0.400 1 1012 136 94 GLU CG C 34.756 0.400 1 1013 136 94 GLU N N 121.740 0.400 1 1014 137 95 THR H H 8.221 0.020 1 1015 137 95 THR HA H 4.228 0.020 1 1016 137 95 THR HB H 4.253 0.020 1 1017 137 95 THR HG2 H 1.248 0.020 1 1018 137 95 THR C C 174.880 0.400 1 1019 137 95 THR CA C 62.422 0.400 1 1020 137 95 THR CB C 69.454 0.400 1 1021 137 95 THR CG2 C 21.173 0.400 1 1022 137 95 THR N N 115.380 0.400 1 1023 138 96 ALA H H 8.311 0.020 1 1024 138 96 ALA HA H 4.233 0.020 1 1025 138 96 ALA HB H 1.433 0.020 1 1026 138 96 ALA C C 178.469 0.400 1 1027 138 96 ALA CA C 53.516 0.400 1 1028 138 96 ALA CB C 18.828 0.400 1 1029 138 96 ALA N N 125.688 0.400 1 1030 139 97 LYS H H 8.210 0.020 1 1031 139 97 LYS HA H 4.163 0.020 1 1032 139 97 LYS HB2 H 1.806 0.020 2 1033 139 97 LYS HB3 H 1.806 0.020 2 1034 139 97 LYS HD2 H 1.774 0.020 2 1035 139 97 LYS HD3 H 1.774 0.020 2 1036 139 97 LYS HE2 H 3.041 0.020 2 1037 139 97 LYS HE3 H 3.041 0.020 2 1038 139 97 LYS HG2 H 1.441 0.020 2 1039 139 97 LYS HG3 H 1.441 0.020 2 1040 139 97 LYS C C 177.154 0.400 1 1041 139 97 LYS CA C 57.265 0.400 1 1042 139 97 LYS CB C 32.891 0.400 1 1043 139 97 LYS CD C 29.250 0.400 1 1044 139 97 LYS CE C 42.117 0.400 1 1045 139 97 LYS CG C 24.793 0.400 1 1046 139 97 LYS N N 120.110 0.400 1 1047 140 98 ALA H H 8.170 0.020 1 1048 140 98 ALA HA H 4.209 0.020 1 1049 140 98 ALA HB H 1.423 0.020 1 1050 140 98 ALA C C 178.469 0.400 1 1051 140 98 ALA CA C 53.516 0.400 1 1052 140 98 ALA CB C 18.828 0.400 1 1053 140 98 ALA N N 124.210 0.400 1 1054 141 99 LYS H H 8.172 0.020 1 1055 141 99 LYS HA H 4.164 0.020 1 1056 141 99 LYS HB2 H 1.805 0.020 2 1057 141 99 LYS HB3 H 1.805 0.020 2 1058 141 99 LYS HD2 H 1.705 0.020 2 1059 141 99 LYS HD3 H 1.778 0.020 2 1060 141 99 LYS HE2 H 2.972 0.020 2 1061 141 99 LYS HE3 H 2.971 0.020 2 1062 141 99 LYS HG2 H 1.464 0.020 2 1063 141 99 LYS HG3 H 1.464 0.020 2 1064 141 99 LYS C C 177.011 0.400 1 1065 141 99 LYS CA C 56.829 0.400 1 1066 141 99 LYS CB C 32.891 0.400 1 1067 141 99 LYS CD C 29.141 0.400 1 1068 141 99 LYS CE C 42.260 0.400 1 1069 141 99 LYS CG C 24.922 0.400 1 1070 141 99 LYS N N 119.920 0.400 1 stop_ save_