data_18565 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain resonance assignments of the membrane localization domain from Pasteurella multocida toxin ; _BMRB_accession_number 18565 _BMRB_flat_file_name bmr18565.str _Entry_type original _Submission_date 2012-07-01 _Accession_date 2012-07-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Residues 589-668 of the C1 Domain comprising the four helical bundle membrane localization domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brothers Michael C. . 2 Geissler Brett . . 3 Hisao Grant S. . 4 Satchell Karla J. . 5 Wilson Brenda A. . 6 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 470 "13C chemical shifts" 366 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-13 update BMRB 'update entry citation' 2014-02-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18562 VvMARTX stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain resonance assignments of the membrane localization domain from Pasteurella multocida toxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23765284 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brothers Michael C. . 2 Geissler Brett . . 3 Hisao Grant S. . 4 Satchell Karla J.F. . 5 Wilson Brenda A. . 6 Rienstra Chad M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 221 _Page_last 224 _Year 2014 _Details . loop_ _Keyword 'C1 domain' 'four helical bundle' 'Membrane localization domain' 'Pasteurella multocida toxin' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MLD PMT' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MLD PMT' $MLD_PMT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Membrane localization to anionic phospholipids. Is believed to target effector domains (C2 and C3 domains) to inner cell leaflet.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MLD_PMT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MLD_PMT _Molecular_mass 10.5 _Mol_thiol_state 'not present' loop_ _Biological_function 'Membrane localization to anionic phospholipids. Is believed to target effector domains (C2 and C3 domains) to inner cell leaflet.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MGVWTPEVLKARASVIGKPI GESYKRILAKLQRIHNSNIL DERQGLMHELMELIDLYEES QPSSERLNAFRELRTQLEKA LGLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 VAL 4 4 TRP 5 5 THR 6 6 PRO 7 7 GLU 8 8 VAL 9 9 LEU 10 10 LYS 11 11 ALA 12 12 ARG 13 13 ALA 14 14 SER 15 15 VAL 16 16 ILE 17 17 GLY 18 18 LYS 19 19 PRO 20 20 ILE 21 21 GLY 22 22 GLU 23 23 SER 24 24 TYR 25 25 LYS 26 26 ARG 27 27 ILE 28 28 LEU 29 29 ALA 30 30 LYS 31 31 LEU 32 32 GLN 33 33 ARG 34 34 ILE 35 35 HIS 36 36 ASN 37 37 SER 38 38 ASN 39 39 ILE 40 40 LEU 41 41 ASP 42 42 GLU 43 43 ARG 44 44 GLN 45 45 GLY 46 46 LEU 47 47 MET 48 48 HIS 49 49 GLU 50 50 LEU 51 51 MET 52 52 GLU 53 53 LEU 54 54 ILE 55 55 ASP 56 56 LEU 57 57 TYR 58 58 GLU 59 59 GLU 60 60 SER 61 61 GLN 62 62 PRO 63 63 SER 64 64 SER 65 65 GLU 66 66 ARG 67 67 LEU 68 68 ASN 69 69 ALA 70 70 PHE 71 71 ARG 72 72 GLU 73 73 LEU 74 74 ARG 75 75 THR 76 76 GLN 77 77 LEU 78 78 GLU 79 79 LYS 80 80 ALA 81 81 LEU 82 82 GLY 83 83 LEU 84 84 GLU 85 85 HIS 86 86 HIS 87 87 HIS 88 88 HIS 89 89 HIS 90 90 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2EBF "Crystal Structures Reveal A Thiol-Protease Like Catalytic Triad In The C-Terminal Region Of Pasteurella Multocida Toxin" 91.11 746 98.78 98.78 5.57e-45 PDB 2EBH "Crystal Structures Reveal A Thiol-Protease Like Catalytic Triad In The C-Terminal Region Of Pasteurella Multocida Toxin" 91.11 746 98.78 98.78 5.68e-45 PDB 2EC5 "Crystal Structures Reveal A Thiol-Protease Like Catalytic Triad In The C-Terminal Region Of Pasteurella Multocida Toxin" 91.11 746 98.78 98.78 5.68e-45 EMBL CAA35885 "unnamed protein product [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.57e-44 EMBL CAA36717 "unnamed protein product [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.48e-44 EMBL CAA40921 "mutogenic toxin [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.47e-44 EMBL CAA82233 "mitogenic toxin [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.47e-44 EMBL CAD92744 "mitogenic toxin [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.62e-44 GB AAL55665 "ToxA [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.47e-44 GB AAW57319 "ToxA [Pasteurella multocida]" 91.11 1285 97.56 98.78 8.70e-44 GB AAX76908 "ToxA [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.57e-44 GB ABR23002 "dermonecrotic toxin [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.47e-44 GB ACG56672 "ToxA [uncultured Pasteurella sp.]" 91.11 1285 97.56 97.56 1.91e-43 PRF 1703272A "mitogenic toxin" 91.11 1285 98.78 98.78 1.47e-44 REF WP_015691094 "dermonecrotic toxin [Pasteurella multocida]" 91.11 1285 98.78 98.78 1.47e-44 SP P17452 "RecName: Full=Dermonecrotic toxin; Short=DNT; AltName: Full=Mitogenic toxin; AltName: Full=PMT" 91.11 1285 98.78 98.78 1.47e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $MLD_PMT g-proteobacteria 747 Bacteria . Pasteurella multocida ToxA 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 $MLD_PMT 'recombinant technology' . Escherichia coli BL-21 pYC-pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MLD_PMT 1 mM '[U-99% 13C; U-99% 15N]' Bis-Tris 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 0.01 mM 'natural abundance' DSS 0.01 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MLD PMT' _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 C C 178.045 0.000 . 2 2 2 GLY H H 8.563 0.007 . 3 2 2 GLY HA2 H 4.039 0.014 . 4 2 2 GLY C C 173.325 0.027 . 5 2 2 GLY CA C 45.135 0.059 . 6 2 2 GLY N N 110.080 0.058 . 7 3 3 VAL H H 7.996 0.009 . 8 3 3 VAL HA H 4.281 0.012 . 9 3 3 VAL HB H 1.842 0.014 . 10 3 3 VAL HG1 H 0.766 0.006 . 11 3 3 VAL HG2 H 0.986 0.009 . 12 3 3 VAL C C 176.855 0.006 . 13 3 3 VAL CA C 60.768 0.086 . 14 3 3 VAL CB C 33.505 0.112 . 15 3 3 VAL CG2 C 21.562 0.115 . 16 3 3 VAL N N 120.756 0.062 . 17 4 4 TRP H H 8.811 0.006 . 18 4 4 TRP HA H 4.925 0.012 . 19 4 4 TRP HB2 H 3.346 0.020 . 20 4 4 TRP HB3 H 3.130 0.015 . 21 4 4 TRP HZ2 H 7.269 0.000 . 22 4 4 TRP C C 177.268 0.009 . 23 4 4 TRP CA C 55.953 0.100 . 24 4 4 TRP CB C 30.498 0.051 . 25 4 4 TRP N N 127.697 0.065 . 26 5 5 THR H H 7.426 0.010 . 27 5 5 THR HA H 4.548 0.008 . 28 5 5 THR HB H 4.015 0.014 . 29 5 5 THR HG2 H 0.996 0.011 . 30 5 5 THR C C 174.084 0.000 . 31 5 5 THR CA C 59.369 0.144 . 32 5 5 THR CB C 67.885 0.108 . 33 5 5 THR CG2 C 22.035 0.136 . 34 5 5 THR N N 108.542 0.044 . 35 6 6 PRO HA H 4.129 0.008 . 36 6 6 PRO HB2 H 2.068 0.082 . 37 6 6 PRO HB3 H 2.330 0.009 . 38 6 6 PRO HG2 H 1.753 0.009 . 39 6 6 PRO HG3 H 2.338 0.002 . 40 6 6 PRO HD2 H 3.884 0.007 . 41 6 6 PRO HD3 H 3.407 0.007 . 42 6 6 PRO C C 177.044 0.012 . 43 6 6 PRO CA C 66.159 0.100 . 44 6 6 PRO CB C 31.721 0.060 . 45 6 6 PRO CG C 28.115 0.071 . 46 6 6 PRO CD C 50.226 0.073 . 47 7 7 GLU H H 8.517 0.007 . 48 7 7 GLU HA H 3.834 0.013 . 49 7 7 GLU HB2 H 1.983 0.016 . 50 7 7 GLU HB3 H 1.893 0.010 . 51 7 7 GLU HG2 H 2.349 0.015 . 52 7 7 GLU HG3 H 2.233 0.014 . 53 7 7 GLU C C 179.172 0.014 . 54 7 7 GLU CA C 60.259 0.094 . 55 7 7 GLU CB C 28.906 0.133 . 56 7 7 GLU CG C 36.907 0.056 . 57 7 7 GLU N N 114.741 0.044 . 58 8 8 VAL H H 7.220 0.007 . 59 8 8 VAL HA H 3.496 0.012 . 60 8 8 VAL HB H 1.728 0.012 . 61 8 8 VAL HG1 H 0.851 0.010 . 62 8 8 VAL HG2 H 0.959 0.012 . 63 8 8 VAL C C 177.498 0.014 . 64 8 8 VAL CA C 66.256 0.094 . 65 8 8 VAL CB C 31.898 0.033 . 66 8 8 VAL CG1 C 23.087 0.095 . 67 8 8 VAL CG2 C 20.179 0.063 . 68 8 8 VAL N N 121.748 0.066 . 69 9 9 LEU H H 8.029 0.009 . 70 9 9 LEU HA H 3.781 0.012 . 71 9 9 LEU HB2 H 1.455 0.009 . 72 9 9 LEU HB3 H 1.999 0.029 . 73 9 9 LEU HG H 1.047 0.015 . 74 9 9 LEU HD1 H 1.253 0.007 . 75 9 9 LEU HD2 H 1.238 0.003 . 76 9 9 LEU C C 177.534 0.015 . 77 9 9 LEU CA C 58.412 0.066 . 78 9 9 LEU CB C 41.057 0.044 . 79 9 9 LEU CG C 26.794 0.057 . 80 9 9 LEU CD1 C 23.933 0.097 . 81 9 9 LEU CD2 C 23.933 0.097 . 82 9 9 LEU N N 119.589 0.091 . 83 10 10 LYS H H 8.457 0.008 . 84 10 10 LYS HA H 4.170 0.011 . 85 10 10 LYS HB2 H 1.765 0.065 . 86 10 10 LYS HG2 H 1.375 0.010 . 87 10 10 LYS HG3 H 1.646 0.011 . 88 10 10 LYS HD2 H 1.595 0.005 . 89 10 10 LYS HE2 H 2.757 0.018 . 90 10 10 LYS HE3 H 3.075 0.011 . 91 10 10 LYS C C 179.457 0.012 . 92 10 10 LYS CA C 58.778 0.072 . 93 10 10 LYS CB C 32.645 0.063 . 94 10 10 LYS CG C 26.197 0.095 . 95 10 10 LYS CD C 29.601 0.069 . 96 10 10 LYS CE C 41.762 0.106 . 97 10 10 LYS N N 115.642 0.031 . 98 11 11 ALA H H 7.178 0.007 . 99 11 11 ALA HA H 4.112 0.011 . 100 11 11 ALA HB H 1.406 0.002 . 101 11 11 ALA C C 180.358 0.015 . 102 11 11 ALA CA C 54.708 0.052 . 103 11 11 ALA CB C 18.269 0.113 . 104 11 11 ALA N N 120.063 0.037 . 105 12 12 ARG H H 8.066 0.006 . 106 12 12 ARG HA H 4.044 0.012 . 107 12 12 ARG HB2 H 1.625 0.016 . 108 12 12 ARG HB3 H 1.404 0.008 . 109 12 12 ARG HG2 H 0.638 0.016 . 110 12 12 ARG HG3 H 1.340 0.038 . 111 12 12 ARG HD2 H 2.770 0.003 . 112 12 12 ARG HD3 H 2.875 0.013 . 113 12 12 ARG C C 177.891 0.010 . 114 12 12 ARG CA C 56.823 0.091 . 115 12 12 ARG CB C 29.895 0.097 . 116 12 12 ARG CG C 25.976 0.056 . 117 12 12 ARG CD C 41.735 0.109 . 118 12 12 ARG N N 117.362 0.074 . 119 13 13 ALA H H 8.651 0.012 . 120 13 13 ALA HA H 4.362 0.017 . 121 13 13 ALA HB H 1.279 0.014 . 122 13 13 ALA C C 175.896 0.012 . 123 13 13 ALA CA C 51.405 0.087 . 124 13 13 ALA CB C 18.280 0.050 . 125 13 13 ALA N N 120.247 0.060 . 126 14 14 SER H H 6.993 0.017 . 127 14 14 SER HA H 4.206 0.015 . 128 14 14 SER HB2 H 3.870 0.014 . 129 14 14 SER HB3 H 4.035 0.008 . 130 14 14 SER C C 174.525 0.009 . 131 14 14 SER CA C 59.738 0.056 . 132 14 14 SER CB C 63.526 0.072 . 133 14 14 SER N N 113.443 0.111 . 134 15 15 VAL H H 8.065 0.010 . 135 15 15 VAL HA H 4.199 0.009 . 136 15 15 VAL HB H 1.921 0.009 . 137 15 15 VAL HG1 H 0.894 0.014 . 138 15 15 VAL HG2 H 0.853 0.007 . 139 15 15 VAL C C 176.080 0.010 . 140 15 15 VAL CA C 61.789 0.091 . 141 15 15 VAL CB C 34.872 0.176 . 142 15 15 VAL CG1 C 16.826 0.042 . 143 15 15 VAL CG2 C 21.424 0.107 . 144 15 15 VAL N N 124.950 0.123 . 145 16 16 ILE H H 8.543 0.012 . 146 16 16 ILE HA H 3.920 0.013 . 147 16 16 ILE HB H 1.832 0.015 . 148 16 16 ILE HG12 H 1.581 0.009 . 149 16 16 ILE HG2 H 1.261 0.009 . 150 16 16 ILE HD1 H 0.900 0.015 . 151 16 16 ILE C C 177.454 0.008 . 152 16 16 ILE CA C 62.779 0.101 . 153 16 16 ILE CB C 37.482 0.059 . 154 16 16 ILE CG1 C 28.032 0.061 . 155 16 16 ILE CG2 C 17.127 0.080 . 156 16 16 ILE CD1 C 12.450 0.052 . 157 16 16 ILE N N 127.688 0.123 . 158 17 17 GLY H H 8.755 0.012 . 159 17 17 GLY HA2 H 3.768 0.053 . 160 17 17 GLY HA3 H 4.161 0.012 . 161 17 17 GLY C C 173.570 0.007 . 162 17 17 GLY CA C 45.358 0.095 . 163 17 17 GLY N N 114.189 0.097 . 164 18 18 LYS H H 7.643 0.007 . 165 18 18 LYS HA H 4.954 0.021 . 166 18 18 LYS HB2 H 1.910 0.007 . 167 18 18 LYS HB3 H 1.920 0.004 . 168 18 18 LYS HG2 H 1.582 0.007 . 169 18 18 LYS HG3 H 1.432 0.009 . 170 18 18 LYS HD2 H 1.624 0.014 . 171 18 18 LYS HD3 H 1.723 0.007 . 172 18 18 LYS HE2 H 3.150 0.010 . 173 18 18 LYS HE3 H 3.128 0.007 . 174 18 18 LYS C C 174.228 0.000 . 175 18 18 LYS CA C 53.003 0.083 . 176 18 18 LYS CB C 33.954 0.089 . 177 18 18 LYS CG C 24.936 0.074 . 178 18 18 LYS CD C 29.123 0.073 . 179 18 18 LYS CE C 42.279 0.063 . 180 18 18 LYS N N 121.625 0.085 . 181 19 19 PRO HA H 4.525 0.008 . 182 19 19 PRO HB2 H 2.323 0.007 . 183 19 19 PRO HB3 H 1.835 0.006 . 184 19 19 PRO HG2 H 2.018 0.006 . 185 19 19 PRO HD2 H 3.737 0.012 . 186 19 19 PRO HD3 H 4.007 0.010 . 187 19 19 PRO C C 176.477 0.000 . 188 19 19 PRO CA C 62.646 0.060 . 189 19 19 PRO CB C 32.501 0.066 . 190 19 19 PRO CG C 27.220 0.056 . 191 19 19 PRO CD C 51.249 0.058 . 192 20 20 ILE H H 8.499 0.011 . 193 20 20 ILE HA H 4.102 0.014 . 194 20 20 ILE HB H 1.859 0.008 . 195 20 20 ILE HG12 H 1.194 0.012 . 196 20 20 ILE HG13 H 1.704 0.011 . 197 20 20 ILE HG2 H 1.169 0.005 . 198 20 20 ILE HD1 H 0.750 0.008 . 199 20 20 ILE C C 176.480 0.011 . 200 20 20 ILE CA C 62.729 0.138 . 201 20 20 ILE CB C 37.628 0.052 . 202 20 20 ILE CG1 C 27.407 0.119 . 203 20 20 ILE CG2 C 16.925 0.060 . 204 20 20 ILE CD1 C 12.695 0.060 . 205 20 20 ILE N N 121.848 0.078 . 206 21 21 GLY H H 8.392 0.010 . 207 21 21 GLY HA2 H 4.427 0.017 . 208 21 21 GLY HA3 H 4.235 0.011 . 209 21 21 GLY C C 174.305 0.009 . 210 21 21 GLY CA C 44.567 0.117 . 211 21 21 GLY N N 116.503 0.160 . 212 22 22 GLU H H 8.697 0.009 . 213 22 22 GLU HA H 4.000 0.019 . 214 22 22 GLU HB2 H 1.591 0.006 . 215 22 22 GLU HB3 H 2.148 0.006 . 216 22 22 GLU HG2 H 1.754 0.000 . 217 22 22 GLU HG3 H 2.397 0.006 . 218 22 22 GLU C C 179.090 0.009 . 219 22 22 GLU CA C 59.811 0.064 . 220 22 22 GLU CB C 29.805 0.068 . 221 22 22 GLU CG C 36.001 0.028 . 222 22 22 GLU N N 119.220 0.067 . 223 23 23 SER H H 8.644 0.004 . 224 23 23 SER HA H 4.213 0.011 . 225 23 23 SER HB2 H 4.098 0.004 . 226 23 23 SER HB3 H 4.357 0.006 . 227 23 23 SER C C 176.838 0.000 . 228 23 23 SER CA C 59.796 0.046 . 229 23 23 SER CB C 62.363 0.130 . 230 23 23 SER N N 114.786 0.040 . 231 24 24 TYR H H 8.373 0.018 . 232 24 24 TYR HA H 4.636 0.012 . 233 24 24 TYR HB2 H 3.521 0.013 . 234 24 24 TYR HB3 H 3.400 0.016 . 235 24 24 TYR HD1 H 3.931 0.010 . 236 24 24 TYR HD2 H 4.027 0.000 . 237 24 24 TYR C C 177.206 0.000 . 238 24 24 TYR CA C 57.761 0.143 . 239 24 24 TYR CB C 37.917 0.088 . 240 24 24 TYR N N 124.200 0.082 . 241 25 25 LYS H H 8.514 0.013 . 242 25 25 LYS HA H 3.680 0.016 . 243 25 25 LYS HB2 H 0.870 0.008 . 244 25 25 LYS HB3 H 1.925 0.021 . 245 25 25 LYS HG2 H 1.293 0.012 . 246 25 25 LYS HG3 H 1.556 0.008 . 247 25 25 LYS HD2 H 2.244 0.007 . 248 25 25 LYS HD3 H 1.647 0.003 . 249 25 25 LYS HE2 H 2.690 0.009 . 250 25 25 LYS HE3 H 2.896 0.005 . 251 25 25 LYS C C 179.619 0.015 . 252 25 25 LYS CA C 60.949 0.079 . 253 25 25 LYS CB C 32.239 0.012 . 254 25 25 LYS CG C 25.934 0.103 . 255 25 25 LYS CD C 29.631 0.081 . 256 25 25 LYS CE C 41.775 0.000 . 257 25 25 LYS N N 120.112 0.074 . 258 26 26 ARG H H 7.974 0.008 . 259 26 26 ARG HA H 4.113 0.008 . 260 26 26 ARG HB2 H 2.078 0.012 . 261 26 26 ARG HB3 H 1.905 0.007 . 262 26 26 ARG HG2 H 1.972 0.012 . 263 26 26 ARG HG3 H 1.688 0.004 . 264 26 26 ARG HD2 H 3.250 0.016 . 265 26 26 ARG C C 179.327 0.011 . 266 26 26 ARG CA C 59.706 0.003 . 267 26 26 ARG CB C 30.487 0.140 . 268 26 26 ARG CG C 27.971 0.038 . 269 26 26 ARG CD C 43.618 0.008 . 270 26 26 ARG N N 118.578 0.059 . 271 27 27 ILE H H 7.738 0.007 . 272 27 27 ILE HA H 3.468 0.010 . 273 27 27 ILE HB H 2.135 0.010 . 274 27 27 ILE HG12 H 1.802 0.010 . 275 27 27 ILE HG13 H 0.547 0.031 . 276 27 27 ILE HG2 H 0.667 0.010 . 277 27 27 ILE HD1 H 0.208 0.009 . 278 27 27 ILE C C 176.917 0.012 . 279 27 27 ILE CA C 65.935 0.093 . 280 27 27 ILE CB C 38.485 0.041 . 281 27 27 ILE CG1 C 31.540 0.063 . 282 27 27 ILE CG2 C 15.364 0.041 . 283 27 27 ILE CD1 C 13.377 0.067 . 284 27 27 ILE N N 123.052 0.053 . 285 28 28 LEU H H 8.328 0.009 . 286 28 28 LEU HA H 3.830 0.010 . 287 28 28 LEU HB2 H 1.776 0.012 . 288 28 28 LEU HB3 H 1.413 0.002 . 289 28 28 LEU HG H 1.427 0.007 . 290 28 28 LEU HD1 H 0.352 0.011 . 291 28 28 LEU HD2 H 0.890 0.006 . 292 28 28 LEU C C 179.236 0.010 . 293 28 28 LEU CA C 58.469 0.048 . 294 28 28 LEU CB C 41.821 0.030 . 295 28 28 LEU CG C 27.427 0.071 . 296 28 28 LEU CD1 C 24.756 0.041 . 297 28 28 LEU CD2 C 24.290 0.066 . 298 28 28 LEU N N 120.072 0.080 . 299 29 29 ALA H H 8.093 0.009 . 300 29 29 ALA HA H 4.164 0.012 . 301 29 29 ALA HB H 1.509 0.014 . 302 29 29 ALA C C 180.885 0.012 . 303 29 29 ALA CA C 54.921 0.077 . 304 29 29 ALA CB C 18.251 0.101 . 305 29 29 ALA N N 121.117 0.065 . 306 30 30 LYS H H 8.029 0.007 . 307 30 30 LYS HA H 4.094 0.008 . 308 30 30 LYS HB2 H 1.910 0.006 . 309 30 30 LYS HG2 H 1.608 0.018 . 310 30 30 LYS HG3 H 1.444 0.009 . 311 30 30 LYS HD2 H 1.875 0.009 . 312 30 30 LYS HD3 H 1.694 0.004 . 313 30 30 LYS HE2 H 2.964 0.038 . 314 30 30 LYS HE3 H 2.734 0.016 . 315 30 30 LYS C C 178.268 0.013 . 316 30 30 LYS CA C 58.034 0.024 . 317 30 30 LYS CB C 30.511 0.057 . 318 30 30 LYS CG C 25.229 0.144 . 319 30 30 LYS CD C 27.785 0.062 . 320 30 30 LYS CE C 39.574 0.137 . 321 30 30 LYS N N 119.809 0.065 . 322 31 31 LEU H H 8.417 0.010 . 323 31 31 LEU HA H 4.198 0.014 . 324 31 31 LEU HB2 H 1.568 0.009 . 325 31 31 LEU HB3 H 2.130 0.011 . 326 31 31 LEU HG H 0.954 0.015 . 327 31 31 LEU HD1 H 1.643 0.008 . 328 31 31 LEU HD2 H 1.161 0.011 . 329 31 31 LEU C C 178.624 0.012 . 330 31 31 LEU CA C 57.607 0.100 . 331 31 31 LEU CB C 42.778 0.049 . 332 31 31 LEU CG C 26.780 0.087 . 333 31 31 LEU CD1 C 22.590 0.178 . 334 31 31 LEU CD2 C 23.277 0.000 . 335 31 31 LEU N N 119.463 0.066 . 336 32 32 GLN H H 8.307 0.012 . 337 32 32 GLN HA H 4.037 0.011 . 338 32 32 GLN HB2 H 2.274 0.020 . 339 32 32 GLN HB3 H 1.973 0.000 . 340 32 32 GLN HG2 H 2.419 0.006 . 341 32 32 GLN C C 178.105 0.011 . 342 32 32 GLN CA C 59.229 0.253 . 343 32 32 GLN CB C 28.461 0.089 . 344 32 32 GLN CG C 33.636 0.063 . 345 32 32 GLN N N 118.932 0.077 . 346 33 33 ARG H H 7.691 0.009 . 347 33 33 ARG HA H 4.060 0.011 . 348 33 33 ARG HB2 H 2.090 0.008 . 349 33 33 ARG HB3 H 1.752 0.007 . 350 33 33 ARG HG2 H 1.744 0.006 . 351 33 33 ARG HG3 H 1.944 0.010 . 352 33 33 ARG HD2 H 3.188 0.007 . 353 33 33 ARG HD3 H 3.295 0.013 . 354 33 33 ARG C C 179.358 0.018 . 355 33 33 ARG CA C 59.375 0.067 . 356 33 33 ARG CB C 29.803 0.042 . 357 33 33 ARG CG C 27.732 0.059 . 358 33 33 ARG CD C 43.352 0.103 . 359 33 33 ARG N N 118.238 0.054 . 360 34 34 ILE H H 8.009 0.009 . 361 34 34 ILE HA H 3.413 0.009 . 362 34 34 ILE HB H 2.102 0.006 . 363 34 34 ILE HG12 H 1.955 0.008 . 364 34 34 ILE HG13 H 0.780 0.009 . 365 34 34 ILE HG2 H 0.906 0.005 . 366 34 34 ILE HD1 H 0.506 0.013 . 367 34 34 ILE C C 177.089 0.010 . 368 34 34 ILE CA C 66.446 0.030 . 369 34 34 ILE CB C 38.165 0.033 . 370 34 34 ILE CG1 C 32.474 0.067 . 371 34 34 ILE CG2 C 16.358 0.095 . 372 34 34 ILE CD1 C 16.486 0.068 . 373 34 34 ILE N N 119.905 0.057 . 374 35 35 HIS H H 7.343 0.006 . 375 35 35 HIS HA H 4.269 0.015 . 376 35 35 HIS HB2 H 3.250 0.020 . 377 35 35 HIS HB3 H 3.017 0.014 . 378 35 35 HIS C C 176.324 0.008 . 379 35 35 HIS CA C 59.538 0.111 . 380 35 35 HIS CB C 31.171 0.056 . 381 35 35 HIS N N 115.584 0.043 . 382 36 36 ASN H H 7.751 0.008 . 383 36 36 ASN HA H 4.832 0.021 . 384 36 36 ASN HB2 H 2.748 0.009 . 385 36 36 ASN HB3 H 3.004 0.009 . 386 36 36 ASN C C 174.829 0.007 . 387 36 36 ASN CA C 53.252 0.074 . 388 36 36 ASN CB C 39.722 0.043 . 389 36 36 ASN N N 116.603 0.056 . 390 37 37 SER H H 7.397 0.010 . 391 37 37 SER HA H 4.505 0.011 . 392 37 37 SER HB2 H 3.848 0.010 . 393 37 37 SER HB3 H 3.744 0.011 . 394 37 37 SER C C 175.287 0.012 . 395 37 37 SER CA C 58.509 0.074 . 396 37 37 SER CB C 63.521 0.086 . 397 37 37 SER N N 115.199 0.054 . 398 38 38 ASN H H 8.978 0.006 . 399 38 38 ASN HA H 4.984 0.011 . 400 38 38 ASN HB2 H 2.825 0.024 . 401 38 38 ASN HB3 H 2.924 0.009 . 402 38 38 ASN C C 174.459 0.007 . 403 38 38 ASN CA C 52.657 0.067 . 404 38 38 ASN CB C 39.592 0.049 . 405 38 38 ASN N N 125.525 0.049 . 406 39 39 ILE H H 7.844 0.007 . 407 39 39 ILE HA H 4.358 0.028 . 408 39 39 ILE HB H 1.894 0.009 . 409 39 39 ILE HG12 H 1.073 0.007 . 410 39 39 ILE HG13 H 1.176 0.011 . 411 39 39 ILE HG2 H 1.606 0.010 . 412 39 39 ILE HD1 H 0.907 0.009 . 413 39 39 ILE C C 176.408 0.009 . 414 39 39 ILE CA C 60.238 0.087 . 415 39 39 ILE CB C 39.108 0.116 . 416 39 39 ILE CG1 C 26.981 0.075 . 417 39 39 ILE CG2 C 18.193 0.058 . 418 39 39 ILE CD1 C 12.565 0.036 . 419 39 39 ILE N N 121.543 0.057 . 420 40 40 LEU H H 8.866 0.008 . 421 40 40 LEU HA H 3.966 0.011 . 422 40 40 LEU HB2 H 1.748 0.020 . 423 40 40 LEU HB3 H 1.615 0.006 . 424 40 40 LEU HG H 1.571 0.006 . 425 40 40 LEU HD1 H 0.916 0.024 . 426 40 40 LEU HD2 H 1.002 0.050 . 427 40 40 LEU C C 178.495 0.010 . 428 40 40 LEU CA C 59.713 0.052 . 429 40 40 LEU CB C 41.443 0.024 . 430 40 40 LEU CG C 27.149 0.050 . 431 40 40 LEU CD1 C 24.758 0.099 . 432 40 40 LEU CD2 C 23.886 0.092 . 433 40 40 LEU N N 130.935 0.072 . 434 41 41 ASP H H 8.781 0.008 . 435 41 41 ASP HA H 4.379 0.007 . 436 41 41 ASP HB2 H 2.620 0.025 . 437 41 41 ASP HB3 H 2.595 0.009 . 438 41 41 ASP C C 178.970 0.012 . 439 41 41 ASP CA C 57.507 0.115 . 440 41 41 ASP CB C 40.480 0.032 . 441 41 41 ASP N N 116.307 0.046 . 442 42 42 GLU H H 6.956 0.007 . 443 42 42 GLU HA H 4.128 0.014 . 444 42 42 GLU HB2 H 2.277 0.011 . 445 42 42 GLU HB3 H 2.083 0.005 . 446 42 42 GLU HG2 H 2.667 0.010 . 447 42 42 GLU HG3 H 2.417 0.019 . 448 42 42 GLU C C 178.499 0.012 . 449 42 42 GLU CA C 58.392 0.020 . 450 42 42 GLU CB C 30.447 0.023 . 451 42 42 GLU CG C 36.326 0.110 . 452 42 42 GLU N N 120.386 0.051 . 453 43 43 ARG H H 8.515 0.008 . 454 43 43 ARG HA H 3.816 0.010 . 455 43 43 ARG HB2 H 2.086 0.006 . 456 43 43 ARG HB3 H 1.886 0.009 . 457 43 43 ARG HG2 H 3.276 0.014 . 458 43 43 ARG HG3 H 1.654 0.008 . 459 43 43 ARG HE H 3.175 0.009 . 460 43 43 ARG C C 178.426 0.005 . 461 43 43 ARG CA C 60.993 0.063 . 462 43 43 ARG CB C 30.922 0.122 . 463 43 43 ARG CG C 28.667 0.080 . 464 43 43 ARG CD C 43.807 0.160 . 465 43 43 ARG N N 121.227 0.069 . 466 44 44 GLN H H 8.711 0.008 . 467 44 44 GLN HA H 4.022 0.012 . 468 44 44 GLN HB2 H 2.283 0.014 . 469 44 44 GLN HG2 H 2.697 0.008 . 470 44 44 GLN HG3 H 2.061 0.009 . 471 44 44 GLN C C 178.829 0.010 . 472 44 44 GLN CA C 59.845 0.050 . 473 44 44 GLN CB C 28.182 0.096 . 474 44 44 GLN CG C 34.627 0.080 . 475 44 44 GLN N N 116.608 0.050 . 476 45 45 GLY H H 7.866 0.008 . 477 45 45 GLY HA2 H 4.096 0.010 . 478 45 45 GLY HA3 H 3.983 0.019 . 479 45 45 GLY C C 176.955 0.010 . 480 45 45 GLY CA C 47.659 0.155 . 481 45 45 GLY N N 107.610 0.048 . 482 46 46 LEU H H 8.155 0.009 . 483 46 46 LEU HA H 4.153 0.010 . 484 46 46 LEU HB2 H 2.084 0.012 . 485 46 46 LEU HB3 H 1.207 0.008 . 486 46 46 LEU HG H 1.652 0.000 . 487 46 46 LEU HD1 H 0.936 0.011 . 488 46 46 LEU HD2 H 0.815 0.010 . 489 46 46 LEU C C 179.769 0.016 . 490 46 46 LEU CA C 57.842 0.146 . 491 46 46 LEU CB C 44.093 0.071 . 492 46 46 LEU CG C 26.678 0.166 . 493 46 46 LEU CD1 C 23.115 0.000 . 494 46 46 LEU CD2 C 23.115 0.000 . 495 46 46 LEU N N 121.873 0.036 . 496 47 47 MET H H 8.442 0.012 . 497 47 47 MET HA H 3.941 0.008 . 498 47 47 MET HB2 H 2.480 0.012 . 499 47 47 MET HB3 H 3.136 0.007 . 500 47 47 MET HG2 H 1.785 0.011 . 501 47 47 MET HG3 H 2.133 0.008 . 502 47 47 MET C C 178.202 0.016 . 503 47 47 MET CA C 60.976 0.042 . 504 47 47 MET CB C 34.047 0.134 . 505 47 47 MET CG C 33.441 0.087 . 506 47 47 MET N N 118.586 0.054 . 507 48 48 HIS H H 8.062 0.009 . 508 48 48 HIS HA H 4.205 0.010 . 509 48 48 HIS HB2 H 3.460 0.016 . 510 48 48 HIS HB3 H 3.349 0.019 . 511 48 48 HIS C C 177.931 0.016 . 512 48 48 HIS CA C 60.539 0.060 . 513 48 48 HIS CB C 28.632 0.140 . 514 48 48 HIS N N 118.284 0.080 . 515 49 49 GLU H H 8.188 0.007 . 516 49 49 GLU HA H 4.093 0.017 . 517 49 49 GLU HG2 H 2.443 0.012 . 518 49 49 GLU HG3 H 2.332 0.009 . 519 49 49 GLU C C 179.812 0.012 . 520 49 49 GLU CA C 59.272 0.029 . 521 49 49 GLU CB C 29.864 0.024 . 522 49 49 GLU CG C 36.148 0.058 . 523 49 49 GLU N N 119.302 0.045 . 524 50 50 LEU H H 8.637 0.008 . 525 50 50 LEU HA H 4.101 0.015 . 526 50 50 LEU HB2 H 1.994 0.006 . 527 50 50 LEU HB3 H 1.461 0.008 . 528 50 50 LEU HG H 0.909 0.006 . 529 50 50 LEU HD1 H 1.538 0.010 . 530 50 50 LEU HD2 H 1.087 0.010 . 531 50 50 LEU C C 177.708 0.032 . 532 50 50 LEU CA C 57.735 0.123 . 533 50 50 LEU CB C 41.019 0.060 . 534 50 50 LEU CG C 28.894 0.077 . 535 50 50 LEU CD1 C 25.679 0.048 . 536 50 50 LEU CD2 C 25.679 0.048 . 537 50 50 LEU N N 120.281 0.057 . 538 51 51 MET H H 8.057 0.005 . 539 51 51 MET HA H 3.683 0.009 . 540 51 51 MET HB2 H 2.233 0.011 . 541 51 51 MET HB3 H 2.678 0.013 . 542 51 51 MET HG2 H 1.907 0.001 . 543 51 51 MET HG3 H 1.942 0.009 . 544 51 51 MET C C 177.126 0.012 . 545 51 51 MET CA C 60.966 0.046 . 546 51 51 MET CB C 32.946 0.083 . 547 51 51 MET CG C 32.328 0.000 . 548 51 51 MET N N 118.919 0.071 . 549 52 52 GLU H H 7.459 0.007 . 550 52 52 GLU HA H 4.142 0.015 . 551 52 52 GLU HB2 H 2.197 0.011 . 552 52 52 GLU HB3 H 1.848 0.006 . 553 52 52 GLU HG2 H 2.428 0.007 . 554 52 52 GLU HG3 H 2.111 0.004 . 555 52 52 GLU C C 179.031 0.015 . 556 52 52 GLU CA C 59.531 0.097 . 557 52 52 GLU CB C 29.368 0.015 . 558 52 52 GLU CG C 36.392 0.122 . 559 52 52 GLU N N 116.890 0.055 . 560 53 53 LEU H H 7.958 0.010 . 561 53 53 LEU HA H 4.149 0.008 . 562 53 53 LEU HB2 H 2.092 0.010 . 563 53 53 LEU HB3 H 1.459 0.013 . 564 53 53 LEU HG H 1.978 0.007 . 565 53 53 LEU HD1 H 0.934 0.008 . 566 53 53 LEU C C 180.548 0.019 . 567 53 53 LEU CA C 58.074 0.026 . 568 53 53 LEU CB C 42.211 0.106 . 569 53 53 LEU CG C 25.741 0.000 . 570 53 53 LEU CD1 C 22.477 0.107 . 571 53 53 LEU CD2 C 22.477 0.107 . 572 53 53 LEU N N 118.477 0.078 . 573 54 54 ILE H H 8.287 0.008 . 574 54 54 ILE HA H 3.479 0.022 . 575 54 54 ILE HB H 1.896 0.010 . 576 54 54 ILE HG12 H 0.523 0.008 . 577 54 54 ILE HG13 H 1.761 0.009 . 578 54 54 ILE HG2 H 0.998 0.173 . 579 54 54 ILE HD1 H 0.720 0.030 . 580 54 54 ILE C C 177.102 0.023 . 581 54 54 ILE CA C 66.377 0.129 . 582 54 54 ILE CB C 38.050 0.052 . 583 54 54 ILE CG1 C 29.360 0.082 . 584 54 54 ILE CG2 C 17.640 0.043 . 585 54 54 ILE CD1 C 14.258 0.048 . 586 54 54 ILE N N 121.652 0.088 . 587 55 55 ASP H H 8.267 0.007 . 588 55 55 ASP HA H 4.316 0.012 . 589 55 55 ASP HB2 H 2.956 0.016 . 590 55 55 ASP HB3 H 2.653 0.012 . 591 55 55 ASP C C 179.372 0.012 . 592 55 55 ASP CA C 57.951 0.067 . 593 55 55 ASP CB C 39.589 0.047 . 594 55 55 ASP N N 121.772 0.056 . 595 56 56 LEU H H 8.259 0.010 . 596 56 56 LEU HA H 4.179 0.011 . 597 56 56 LEU HB2 H 1.878 0.014 . 598 56 56 LEU HB3 H 1.692 0.010 . 599 56 56 LEU HG H 0.420 0.011 . 600 56 56 LEU HD1 H 0.836 0.021 . 601 56 56 LEU HD2 H 0.932 0.011 . 602 56 56 LEU C C 179.763 0.014 . 603 56 56 LEU CA C 57.729 0.129 . 604 56 56 LEU CB C 42.144 0.063 . 605 56 56 LEU CG C 25.142 0.080 . 606 56 56 LEU CD1 C 23.533 0.174 . 607 56 56 LEU CD2 C 23.533 0.174 . 608 56 56 LEU N N 120.370 0.070 . 609 57 57 TYR H H 8.295 0.009 . 610 57 57 TYR HA H 4.068 0.013 . 611 57 57 TYR HB2 H 3.322 0.015 . 612 57 57 TYR HB3 H 3.122 0.010 . 613 57 57 TYR C C 177.121 0.034 . 614 57 57 TYR CA C 61.907 0.086 . 615 57 57 TYR CB C 38.569 0.040 . 616 57 57 TYR N N 124.020 0.065 . 617 58 58 GLU H H 8.671 0.009 . 618 58 58 GLU HA H 3.926 0.008 . 619 58 58 GLU HB2 H 2.347 0.006 . 620 58 58 GLU HG2 H 2.130 0.006 . 621 58 58 GLU HG3 H 2.164 0.000 . 622 58 58 GLU C C 177.370 0.018 . 623 58 58 GLU CA C 59.301 0.036 . 624 58 58 GLU CB C 29.828 0.059 . 625 58 58 GLU CG C 36.421 0.000 . 626 58 58 GLU N N 119.564 0.050 . 627 59 59 GLU H H 7.769 0.006 . 628 59 59 GLU HA H 4.097 0.017 . 629 59 59 GLU HB2 H 2.142 0.009 . 630 59 59 GLU HB3 H 2.362 0.001 . 631 59 59 GLU HG2 H 2.665 0.008 . 632 59 59 GLU HG3 H 2.333 0.044 . 633 59 59 GLU C C 177.883 0.007 . 634 59 59 GLU CA C 58.414 0.084 . 635 59 59 GLU CB C 30.063 0.159 . 636 59 59 GLU CG C 36.360 0.101 . 637 59 59 GLU N N 115.901 0.044 . 638 60 60 SER H H 7.834 0.008 . 639 60 60 SER HA H 4.387 0.013 . 640 60 60 SER HB2 H 4.067 0.000 . 641 60 60 SER HB3 H 3.966 0.012 . 642 60 60 SER C C 174.763 0.006 . 643 60 60 SER CA C 60.032 0.073 . 644 60 60 SER CB C 64.200 0.207 . 645 60 60 SER N N 112.520 0.040 . 646 61 61 GLN H H 8.085 0.009 . 647 61 61 GLN HA H 4.742 0.006 . 648 61 61 GLN HB2 H 1.498 0.016 . 649 61 61 GLN HB3 H 1.926 0.010 . 650 61 61 GLN HG2 H 2.054 0.019 . 651 61 61 GLN HG3 H 1.878 0.002 . 652 61 61 GLN C C 173.038 0.000 . 653 61 61 GLN CA C 53.806 0.058 . 654 61 61 GLN CB C 28.919 0.030 . 655 61 61 GLN CG C 33.315 0.089 . 656 61 61 GLN N N 120.474 0.049 . 657 62 62 PRO HA H 4.520 0.006 . 658 62 62 PRO HB2 H 2.391 0.011 . 659 62 62 PRO HB3 H 1.985 0.006 . 660 62 62 PRO HG2 H 2.024 0.007 . 661 62 62 PRO HG3 H 2.646 0.801 . 662 62 62 PRO HD2 H 3.566 0.047 . 663 62 62 PRO HD3 H 3.397 0.012 . 664 62 62 PRO C C 177.655 0.006 . 665 62 62 PRO CA C 64.594 0.087 . 666 62 62 PRO CB C 32.110 0.083 . 667 62 62 PRO CG C 27.353 0.034 . 668 62 62 PRO CD C 50.168 0.087 . 669 63 63 SER H H 8.229 0.007 . 670 63 63 SER HA H 4.589 0.033 . 671 63 63 SER HB2 H 3.960 0.016 . 672 63 63 SER C C 174.812 0.011 . 673 63 63 SER CA C 57.629 0.039 . 674 63 63 SER CB C 63.638 0.066 . 675 63 63 SER N N 112.865 0.033 . 676 64 64 SER H H 7.824 0.006 . 677 64 64 SER HA H 4.699 0.015 . 678 64 64 SER HB2 H 4.308 0.012 . 679 64 64 SER C C 177.193 0.027 . 680 64 64 SER CA C 58.769 0.000 . 681 64 64 SER CB C 63.932 0.054 . 682 64 64 SER N N 116.450 0.042 . 683 65 65 GLU HA H 4.246 0.007 . 684 65 65 GLU HB2 H 2.243 0.006 . 685 65 65 GLU HB3 H 1.971 0.006 . 686 65 65 GLU HG3 H 2.465 0.007 . 687 65 65 GLU C C 177.612 0.007 . 688 65 65 GLU CA C 58.729 0.038 . 689 65 65 GLU CB C 29.857 0.054 . 690 65 65 GLU CG C 36.898 0.036 . 691 66 66 ARG H H 8.081 0.009 . 692 66 66 ARG HA H 3.945 0.012 . 693 66 66 ARG HB2 H 0.889 0.008 . 694 66 66 ARG HB3 H 1.219 0.017 . 695 66 66 ARG HG2 H 1.312 0.341 . 696 66 66 ARG HG3 H 2.476 0.005 . 697 66 66 ARG C C 175.943 0.010 . 698 66 66 ARG CA C 57.270 0.040 . 699 66 66 ARG CB C 30.114 0.087 . 700 66 66 ARG CG C 28.604 0.063 . 701 66 66 ARG N N 116.393 0.048 . 702 67 67 LEU H H 7.363 0.010 . 703 67 67 LEU HA H 3.874 0.020 . 704 67 67 LEU HB2 H 1.868 0.016 . 705 67 67 LEU HB3 H 1.526 0.012 . 706 67 67 LEU HG H 1.177 0.003 . 707 67 67 LEU HD1 H 1.042 0.038 . 708 67 67 LEU HD2 H 1.167 0.008 . 709 67 67 LEU C C 178.313 0.009 . 710 67 67 LEU CA C 58.266 0.128 . 711 67 67 LEU CB C 41.647 0.047 . 712 67 67 LEU CG C 25.449 0.056 . 713 67 67 LEU CD1 C 23.897 0.114 . 714 67 67 LEU CD2 C 23.897 0.114 . 715 67 67 LEU N N 115.837 0.074 . 716 68 68 ASN H H 8.336 0.007 . 717 68 68 ASN HA H 4.450 0.012 . 718 68 68 ASN HB2 H 2.915 0.024 . 719 68 68 ASN HB3 H 2.962 0.011 . 720 68 68 ASN C C 178.085 0.008 . 721 68 68 ASN CA C 57.049 0.041 . 722 68 68 ASN CB C 37.411 0.047 . 723 68 68 ASN N N 118.359 0.044 . 724 69 69 ALA H H 8.182 0.006 . 725 69 69 ALA HA H 4.517 0.015 . 726 69 69 ALA HB H 1.410 0.009 . 727 69 69 ALA C C 179.459 0.012 . 728 69 69 ALA CA C 54.924 0.129 . 729 69 69 ALA CB C 18.273 0.153 . 730 69 69 ALA N N 122.748 0.049 . 731 70 70 PHE H H 8.019 0.009 . 732 70 70 PHE HA H 4.472 0.013 . 733 70 70 PHE HB2 H 3.206 0.020 . 734 70 70 PHE C C 178.252 0.012 . 735 70 70 PHE CA C 58.315 0.081 . 736 70 70 PHE CB C 36.798 0.041 . 737 70 70 PHE N N 116.630 0.063 . 738 71 71 ARG H H 8.899 0.020 . 739 71 71 ARG HA H 3.926 0.018 . 740 71 71 ARG HB2 H 1.977 0.013 . 741 71 71 ARG HB3 H 2.236 0.011 . 742 71 71 ARG HD2 H 2.350 0.000 . 743 71 71 ARG HE H 3.162 0.009 . 744 71 71 ARG C C 178.950 0.045 . 745 71 71 ARG CA C 60.237 0.068 . 746 71 71 ARG CB C 29.980 0.140 . 747 71 71 ARG CG C 29.092 0.000 . 748 71 71 ARG CD C 43.480 0.044 . 749 71 71 ARG N N 120.065 0.058 . 750 72 72 GLU H H 7.598 0.006 . 751 72 72 GLU HA H 4.017 0.011 . 752 72 72 GLU HB2 H 2.183 0.009 . 753 72 72 GLU HB3 H 2.109 0.011 . 754 72 72 GLU HG2 H 1.998 0.045 . 755 72 72 GLU HG3 H 2.141 0.007 . 756 72 72 GLU C C 178.888 0.007 . 757 72 72 GLU CA C 59.639 0.045 . 758 72 72 GLU CB C 28.702 0.053 . 759 72 72 GLU CG C 35.980 0.039 . 760 72 72 GLU N N 121.818 0.054 . 761 73 73 LEU H H 7.890 0.008 . 762 73 73 LEU HA H 3.552 0.009 . 763 73 73 LEU HB2 H 1.516 0.010 . 764 73 73 LEU HB3 H 2.147 0.006 . 765 73 73 LEU HG H 0.968 0.024 . 766 73 73 LEU HD1 H 1.438 0.000 . 767 73 73 LEU HD2 H 1.056 0.025 . 768 73 73 LEU C C 177.869 0.013 . 769 73 73 LEU CA C 57.441 0.066 . 770 73 73 LEU CB C 41.554 0.060 . 771 73 73 LEU CG C 27.819 0.089 . 772 73 73 LEU CD1 C 23.821 0.120 . 773 73 73 LEU CD2 C 23.821 0.120 . 774 73 73 LEU N N 121.239 0.049 . 775 74 74 ARG H H 8.542 0.007 . 776 74 74 ARG HA H 3.700 0.008 . 777 74 74 ARG HB2 H 1.908 0.017 . 778 74 74 ARG HG2 H 1.477 0.064 . 779 74 74 ARG HG3 H 1.852 0.000 . 780 74 74 ARG HD2 H 2.201 0.025 . 781 74 74 ARG HD3 H 2.929 0.000 . 782 74 74 ARG C C 177.864 0.009 . 783 74 74 ARG CA C 60.931 0.084 . 784 74 74 ARG CB C 30.105 0.027 . 785 74 74 ARG CG C 28.281 0.062 . 786 74 74 ARG CD C 43.826 0.069 . 787 74 74 ARG N N 119.294 0.066 . 788 75 75 THR H H 7.898 0.008 . 789 75 75 THR HA H 4.094 0.009 . 790 75 75 THR HB H 4.286 0.012 . 791 75 75 THR HG1 H 4.190 0.115 . 792 75 75 THR HG2 H 1.255 0.011 . 793 75 75 THR C C 176.473 0.006 . 794 75 75 THR CA C 66.491 0.066 . 795 75 75 THR CB C 68.745 0.157 . 796 75 75 THR CG2 C 22.052 0.204 . 797 75 75 THR N N 114.845 0.053 . 798 76 76 GLN H H 7.721 0.005 . 799 76 76 GLN HA H 3.864 0.012 . 800 76 76 GLN HB2 H 2.477 0.015 . 801 76 76 GLN HB3 H 1.826 0.000 . 802 76 76 GLN HG2 H 2.330 0.005 . 803 76 76 GLN HG3 H 2.124 0.008 . 804 76 76 GLN C C 180.375 0.010 . 805 76 76 GLN CA C 58.842 0.040 . 806 76 76 GLN CB C 27.852 0.029 . 807 76 76 GLN CG C 32.162 0.194 . 808 76 76 GLN N N 121.220 0.047 . 809 77 77 LEU H H 8.075 0.011 . 810 77 77 LEU HA H 3.918 0.010 . 811 77 77 LEU HB2 H 1.888 0.002 . 812 77 77 LEU HB3 H 1.213 0.011 . 813 77 77 LEU HG H 0.810 0.011 . 814 77 77 LEU HD1 H 0.830 0.005 . 815 77 77 LEU HD2 H 1.457 0.000 . 816 77 77 LEU C C 177.709 0.009 . 817 77 77 LEU CA C 57.778 0.083 . 818 77 77 LEU CB C 41.655 0.041 . 819 77 77 LEU CG C 27.037 0.113 . 820 77 77 LEU CD1 C 23.323 0.142 . 821 77 77 LEU CD2 C 23.323 0.142 . 822 77 77 LEU N N 120.648 0.053 . 823 78 78 GLU H H 8.432 0.011 . 824 78 78 GLU HA H 3.681 0.012 . 825 78 78 GLU HB2 H 1.985 0.006 . 826 78 78 GLU HB3 H 2.353 0.009 . 827 78 78 GLU HG2 H 2.517 0.051 . 828 78 78 GLU HG3 H 2.133 0.008 . 829 78 78 GLU C C 179.436 0.014 . 830 78 78 GLU CA C 60.084 0.090 . 831 78 78 GLU CB C 29.684 0.104 . 832 78 78 GLU CG C 37.308 0.090 . 833 78 78 GLU N N 118.639 0.040 . 834 79 79 LYS H H 8.039 0.008 . 835 79 79 LYS HA H 4.091 0.011 . 836 79 79 LYS HB2 H 1.874 0.011 . 837 79 79 LYS HG2 H 1.584 0.004 . 838 79 79 LYS HG3 H 1.453 0.016 . 839 79 79 LYS HD2 H 1.439 0.001 . 840 79 79 LYS HD3 H 1.665 0.015 . 841 79 79 LYS HE2 H 2.924 0.008 . 842 79 79 LYS HE3 H 2.951 0.027 . 843 79 79 LYS C C 180.071 0.015 . 844 79 79 LYS CA C 59.125 0.089 . 845 79 79 LYS CB C 32.209 0.044 . 846 79 79 LYS CG C 25.458 0.110 . 847 79 79 LYS CD C 29.067 0.111 . 848 79 79 LYS CE C 41.961 0.066 . 849 79 79 LYS N N 117.774 0.074 . 850 80 80 ALA H H 8.104 0.007 . 851 80 80 ALA HA H 4.105 0.018 . 852 80 80 ALA HB H 1.426 0.009 . 853 80 80 ALA C C 179.867 0.013 . 854 80 80 ALA CA C 54.821 0.249 . 855 80 80 ALA CB C 18.376 0.031 . 856 80 80 ALA N N 122.999 0.075 . 857 81 81 LEU H H 7.951 0.006 . 858 81 81 LEU HA H 4.234 0.011 . 859 81 81 LEU HB2 H 1.789 0.017 . 860 81 81 LEU HB3 H 1.434 0.005 . 861 81 81 LEU HG H 1.449 0.006 . 862 81 81 LEU HD1 H 0.880 0.011 . 863 81 81 LEU HD2 H 0.416 0.013 . 864 81 81 LEU C C 177.533 0.010 . 865 81 81 LEU CA C 55.168 0.095 . 866 81 81 LEU CB C 43.662 0.056 . 867 81 81 LEU CG C 25.091 0.050 . 868 81 81 LEU CD1 C 23.332 0.066 . 869 81 81 LEU CD2 C 23.332 0.066 . 870 81 81 LEU N N 116.668 0.051 . 871 82 82 GLY H H 7.814 0.009 . 872 82 82 GLY HA2 H 4.062 0.004 . 873 82 82 GLY HA3 H 3.945 0.017 . 874 82 82 GLY C C 174.912 0.007 . 875 82 82 GLY CA C 46.428 0.042 . 876 82 82 GLY N N 108.881 0.066 . 877 83 83 LEU H H 8.108 0.009 . 878 83 83 LEU HA H 4.397 0.010 . 879 83 83 LEU HB2 H 1.552 0.012 . 880 83 83 LEU HB3 H 1.552 0.012 . 881 83 83 LEU HG H 1.571 0.004 . 882 83 83 LEU HD1 H 0.854 0.014 . 883 83 83 LEU C C 176.942 0.010 . 884 83 83 LEU CA C 54.321 0.099 . 885 83 83 LEU CB C 43.039 0.075 . 886 83 83 LEU CG C 26.185 0.255 . 887 83 83 LEU CD1 C 22.726 0.073 . 888 83 83 LEU CD2 C 22.726 0.073 . 889 83 83 LEU N N 119.663 0.050 . 890 84 84 GLU H H 8.347 0.007 . 891 84 84 GLU HA H 4.183 0.012 . 892 84 84 GLU HB2 H 1.914 0.008 . 893 84 84 GLU HB3 H 1.840 0.027 . 894 84 84 GLU HG2 H 2.210 0.011 . 895 84 84 GLU HG3 H 2.112 0.011 . 896 84 84 GLU C C 176.035 0.013 . 897 84 84 GLU CA C 56.432 0.118 . 898 84 84 GLU CB C 30.458 0.046 . 899 84 84 GLU CG C 36.255 0.008 . 900 84 84 GLU N N 120.551 0.055 . 901 85 85 HIS H H 8.381 0.015 . 902 85 85 HIS HA H 4.571 0.017 . 903 85 85 HIS HB2 H 3.156 0.000 . 904 85 85 HIS HB3 H 3.095 0.000 . 905 85 85 HIS C C 173.713 0.005 . 906 85 85 HIS CA C 55.728 0.094 . 907 85 85 HIS CB C 29.704 0.168 . 908 85 85 HIS N N 119.505 0.043 . 909 86 86 HIS H H 8.200 0.014 . 910 86 86 HIS HA H 4.436 0.013 . 911 86 86 HIS HB2 H 3.104 0.009 . 912 86 86 HIS HB3 H 3.222 0.007 . 913 86 86 HIS C C 178.918 0.000 . 914 86 86 HIS CA C 57.142 0.050 . 915 86 86 HIS CB C 29.998 0.049 . 916 86 86 HIS N N 125.316 0.066 . 917 87 87 HIS HA H 3.570 0.023 . stop_ save_