data_18562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain assignments of an effector membrane localization domain from Vibrio vulnificus MARTX toxin ; _BMRB_accession_number 18562 _BMRB_flat_file_name bmr18562.str _Entry_type original _Submission_date 2012-06-30 _Accession_date 2012-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Membrane Localization Domain from MARTX of Vibrio Vulnificus (residues 3591-3672) assigned by solution NMR at pH 7.4 in 500 mM NaCl' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brothers Michael C. . 2 Geissler Brett . . 3 Hsiao Grant S. . 4 Wilson Brenda A. . 5 Satchell Karla J. . 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" 339 "13C chemical shifts" 323 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ _Original_release_date 2014-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain assignments of an effector membrane localization domain from Vibrio vulnificus MARTX toxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23765285 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 Wilson Brenda A. . 5 Satchell Karla J.F. . 6 Rienstra Chad M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . loop_ _Keyword 'four-helical bundle' MARTX 'Membrane localization domain' 'Pasteurella multocida toxin' 'Vibrio vulnificus' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VvMARTX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VvMARTX MLD' $MLD_VvDUF5 stop_ _System_molecular_weight 10.1 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Localizes effector domain of unknown function to interior surface of membranes' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MLD_VvDUF5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VvMARTX_MLD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MGQIFTVQELKERAKVFAKP IGASYQGILDQLDLVHQAKG RDQIAASFELNKKINDYIAE HPTSGRNQALTQLKEQVTSA LGLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 GLN 4 4 ILE 5 5 PHE 6 6 THR 7 7 VAL 8 8 GLN 9 9 GLU 10 10 LEU 11 11 LYS 12 12 GLU 13 13 ARG 14 14 ALA 15 15 LYS 16 16 VAL 17 17 PHE 18 18 ALA 19 19 LYS 20 20 PRO 21 21 ILE 22 22 GLY 23 23 ALA 24 24 SER 25 25 TYR 26 26 GLN 27 27 GLY 28 28 ILE 29 29 LEU 30 30 ASP 31 31 GLN 32 32 LEU 33 33 ASP 34 34 LEU 35 35 VAL 36 36 HIS 37 37 GLN 38 38 ALA 39 39 LYS 40 40 GLY 41 41 ARG 42 42 ASP 43 43 GLN 44 44 ILE 45 45 ALA 46 46 ALA 47 47 SER 48 48 PHE 49 49 GLU 50 50 LEU 51 51 ASN 52 52 LYS 53 53 LYS 54 54 ILE 55 55 ASN 56 56 ASP 57 57 TYR 58 58 ILE 59 59 ALA 60 60 GLU 61 61 HIS 62 62 PRO 63 63 THR 64 64 SER 65 65 GLY 66 66 ARG 67 67 ASN 68 68 GLN 69 69 ALA 70 70 LEU 71 71 THR 72 72 GLN 73 73 LEU 74 74 LYS 75 75 GLU 76 76 GLN 77 77 VAL 78 78 THR 79 79 SER 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 2015-09-16 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 4ERR "1.55 Angstrom Crystal Structure Of The Four Helical Bundle Membrane Localization Domain (4hbm) Of The Vibrio Vulnificus Martx E" 100.00 90 100.00 100.00 1.02e-57 GB AIS39496 "putative RTX-toxin, partial [Vibrio vulnificus]" 52.22 214 97.87 97.87 2.59e-21 GB AIS39497 "putative RTX-toxin, partial [Vibrio vulnificus]" 52.22 214 97.87 97.87 2.70e-21 GB AIS39498 "putative RTX-toxin, partial [Vibrio vulnificus]" 52.22 214 97.87 97.87 3.58e-21 GB AIS39499 "putative RTX-toxin, partial [Vibrio vulnificus]" 52.22 214 97.87 100.00 5.77e-22 GB AIS39500 "putative RTX-toxin, partial [Vibrio vulnificus]" 52.22 214 97.87 100.00 5.77e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MLD_VvDUF5 g-proteobacteria 672 Bacteria . Vibrio Vulnificus 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_VvDUF5 'recombinant technology' . Escherichia coli . pYCpet 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 DSS .01 mM 'natural abundance' EDTA 2 mM 'natural abundance' NaCl 500 mM 'natural abundance' $MLD_VvDUF5 1 mM '[U-99% 13C; U-99% 15N]' Tris-HCl 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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' 0.5 . M pH 7.4 . 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 'VvMARTX MLD' _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 3 3 GLN C C 175.163 0.013 . 2 3 3 GLN CA C 56.727 0.011 . 3 3 3 GLN CB C 30.126 0.000 . 4 3 3 GLN CG C 34.126 0.000 . 5 4 4 ILE H H 7.804 0.011 . 6 4 4 ILE HA H 4.125 0.015 . 7 4 4 ILE HB H 1.468 0.017 . 8 4 4 ILE HG12 H 2.076 0.000 . 9 4 4 ILE HG13 H 1.948 0.000 . 10 4 4 ILE HG2 H 0.900 0.013 . 11 4 4 ILE HD1 H 0.596 0.011 . 12 4 4 ILE C C 176.827 0.011 . 13 4 4 ILE CA C 59.740 0.142 . 14 4 4 ILE CB C 40.841 0.105 . 15 4 4 ILE CG1 C 27.472 0.000 . 16 4 4 ILE CG2 C 17.719 0.000 . 17 4 4 ILE CD1 C 13.609 0.085 . 18 4 4 ILE N N 119.228 0.062 . 19 5 5 PHE H H 8.629 0.007 . 20 5 5 PHE HA H 5.038 0.013 . 21 5 5 PHE HB2 H 2.883 0.015 . 22 5 5 PHE HB3 H 2.883 0.015 . 23 5 5 PHE HD2 H 3.573 0.024 . 24 5 5 PHE C C 177.676 0.023 . 25 5 5 PHE CA C 56.809 0.120 . 26 5 5 PHE CB C 40.256 0.048 . 27 5 5 PHE N N 126.152 0.084 . 28 6 6 THR H H 8.817 0.007 . 29 6 6 THR HA H 4.188 0.014 . 30 6 6 THR HB H 4.594 0.037 . 31 6 6 THR HG2 H 1.182 0.000 . 32 6 6 THR C C 175.589 0.013 . 33 6 6 THR CA C 60.700 0.097 . 34 6 6 THR CB C 70.983 0.139 . 35 6 6 THR CG2 C 22.072 0.000 . 36 6 6 THR N N 110.903 0.058 . 37 7 7 VAL H H 8.933 0.008 . 38 7 7 VAL HA H 3.566 0.014 . 39 7 7 VAL HB H 2.067 0.014 . 40 7 7 VAL HG1 H 1.176 0.014 . 41 7 7 VAL HG2 H 0.991 0.009 . 42 7 7 VAL C C 177.665 0.013 . 43 7 7 VAL CA C 67.715 0.139 . 44 7 7 VAL CB C 31.661 0.132 . 45 7 7 VAL CG1 C 24.006 0.000 . 46 7 7 VAL CG2 C 21.773 0.010 . 47 7 7 VAL N N 120.903 0.053 . 48 8 8 GLN H H 8.333 0.010 . 49 8 8 GLN HA H 3.905 0.012 . 50 8 8 GLN HB2 H 2.115 0.014 . 51 8 8 GLN HB3 H 1.955 0.012 . 52 8 8 GLN HG2 H 2.434 0.012 . 53 8 8 GLN C C 178.506 0.030 . 54 8 8 GLN CA C 59.354 0.171 . 55 8 8 GLN CB C 28.106 0.120 . 56 8 8 GLN CG C 33.760 0.079 . 57 8 8 GLN N N 117.411 0.051 . 58 9 9 GLU H H 7.734 0.013 . 59 9 9 GLU HA H 3.918 0.015 . 60 9 9 GLU HB2 H 2.312 0.012 . 61 9 9 GLU HB3 H 2.068 0.009 . 62 9 9 GLU HG2 H 2.619 0.017 . 63 9 9 GLU HG3 H 2.537 0.015 . 64 9 9 GLU C C 179.499 0.003 . 65 9 9 GLU CA C 58.876 0.069 . 66 9 9 GLU CB C 30.151 0.165 . 67 9 9 GLU CG C 37.265 0.000 . 68 9 9 GLU N N 118.838 0.068 . 69 10 10 LEU H H 8.395 0.012 . 70 10 10 LEU HA H 3.694 0.012 . 71 10 10 LEU HB2 H 1.844 0.021 . 72 10 10 LEU HB3 H 1.324 0.013 . 73 10 10 LEU HD1 H 0.850 0.015 . 74 10 10 LEU HD2 H 0.824 0.017 . 75 10 10 LEU C C 178.459 0.030 . 76 10 10 LEU CA C 57.728 0.167 . 77 10 10 LEU CB C 41.356 0.101 . 78 10 10 LEU CG C 25.935 0.000 . 79 10 10 LEU CD1 C 24.069 0.035 . 80 10 10 LEU N N 120.832 0.068 . 81 11 11 LYS H H 8.637 0.009 . 82 11 11 LYS HA H 3.900 0.001 . 83 11 11 LYS C C 179.389 0.019 . 84 11 11 LYS CA C 60.200 0.086 . 85 11 11 LYS CB C 32.582 0.047 . 86 11 11 LYS CG C 26.472 0.000 . 87 11 11 LYS CD C 29.709 0.000 . 88 11 11 LYS CE C 42.097 0.000 . 89 11 11 LYS N N 118.373 0.039 . 90 12 12 GLU H H 7.723 0.020 . 91 12 12 GLU HA H 4.033 0.010 . 92 12 12 GLU HG2 H 2.361 0.011 . 93 12 12 GLU HG3 H 2.081 0.003 . 94 12 12 GLU C C 179.067 0.018 . 95 12 12 GLU CA C 58.982 0.049 . 96 12 12 GLU CB C 29.593 0.017 . 97 12 12 GLU CG C 36.139 0.067 . 98 12 12 GLU N N 117.060 0.040 . 99 13 13 ARG H H 7.686 0.019 . 100 13 13 ARG HA H 4.132 0.004 . 101 13 13 ARG HB2 H 1.859 0.009 . 102 13 13 ARG HB3 H 1.643 0.007 . 103 13 13 ARG HD2 H 3.006 0.000 . 104 13 13 ARG HD3 H 2.739 0.003 . 105 13 13 ARG C C 178.445 0.011 . 106 13 13 ARG CA C 57.841 0.036 . 107 13 13 ARG CB C 29.834 0.065 . 108 13 13 ARG CG C 27.505 0.000 . 109 13 13 ARG CD C 42.436 0.108 . 110 13 13 ARG N N 118.382 0.047 . 111 14 14 ALA H H 8.487 0.007 . 112 14 14 ALA HA H 4.285 0.012 . 113 14 14 ALA HB H 1.383 0.015 . 114 14 14 ALA C C 178.028 0.047 . 115 14 14 ALA CA C 53.012 0.138 . 116 14 14 ALA CB C 18.127 0.040 . 117 14 14 ALA N N 121.633 0.072 . 118 15 15 LYS H H 7.391 0.019 . 119 15 15 LYS HA H 4.095 0.010 . 120 15 15 LYS HB2 H 1.943 0.004 . 121 15 15 LYS HB3 H 1.718 0.012 . 122 15 15 LYS HG2 H 1.470 0.021 . 123 15 15 LYS HE2 H 3.008 0.005 . 124 15 15 LYS C C 176.479 0.036 . 125 15 15 LYS CA C 57.972 0.075 . 126 15 15 LYS CB C 32.260 0.059 . 127 15 15 LYS CG C 24.780 0.064 . 128 15 15 LYS CD C 29.386 0.000 . 129 15 15 LYS CE C 42.079 0.065 . 130 15 15 LYS N N 117.934 0.013 . 131 16 16 VAL H H 7.514 0.009 . 132 16 16 VAL HA H 3.967 0.007 . 133 16 16 VAL HB H 1.904 0.012 . 134 16 16 VAL HG2 H 0.800 0.007 . 135 16 16 VAL C C 175.872 0.000 . 136 16 16 VAL CA C 62.959 0.000 . 137 16 16 VAL CB C 32.983 0.188 . 138 16 16 VAL CG1 C 21.171 0.000 . 139 16 16 VAL N N 119.437 0.127 . 140 17 17 PHE C C 177.414 0.000 . 141 17 17 PHE CA C 55.217 0.000 . 142 17 17 PHE CB C 42.387 0.000 . 143 18 18 ALA H H 8.424 0.006 . 144 18 18 ALA HA H 4.086 0.015 . 145 18 18 ALA HB H 1.347 0.022 . 146 18 18 ALA C C 176.519 0.125 . 147 18 18 ALA CA C 53.099 0.179 . 148 18 18 ALA CB C 18.345 0.031 . 149 18 18 ALA N N 119.679 0.030 . 150 19 19 LYS H H 7.818 0.005 . 151 19 19 LYS HA H 4.961 0.002 . 152 19 19 LYS HB2 H 1.848 0.001 . 153 19 19 LYS HB3 H 1.660 0.002 . 154 19 19 LYS HG2 H 1.729 0.000 . 155 19 19 LYS HE3 H 3.100 0.001 . 156 19 19 LYS C C 174.251 0.000 . 157 19 19 LYS CA C 54.004 0.000 . 158 19 19 LYS CB C 33.659 0.066 . 159 19 19 LYS N N 120.223 0.031 . 160 20 20 PRO HA H 4.497 0.011 . 161 20 20 PRO HB2 H 2.350 0.017 . 162 20 20 PRO HB3 H 1.850 0.018 . 163 20 20 PRO HG2 H 2.043 0.025 . 164 20 20 PRO HG3 H 2.039 0.021 . 165 20 20 PRO HD2 H 3.909 0.017 . 166 20 20 PRO HD3 H 3.677 0.015 . 167 20 20 PRO C C 176.940 0.000 . 168 20 20 PRO CA C 62.809 0.071 . 169 20 20 PRO CB C 32.276 0.062 . 170 20 20 PRO CG C 27.554 0.107 . 171 20 20 PRO CD C 50.958 0.162 . 172 21 21 ILE H H 8.561 0.007 . 173 21 21 ILE HA H 3.982 0.001 . 174 21 21 ILE HB H 1.931 0.014 . 175 21 21 ILE HG2 H 0.968 0.002 . 176 21 21 ILE C C 176.618 0.024 . 177 21 21 ILE CA C 62.644 0.064 . 178 21 21 ILE CB C 38.020 0.073 . 179 21 21 ILE CG1 C 27.680 0.000 . 180 21 21 ILE CG2 C 17.776 0.035 . 181 21 21 ILE CD1 C 12.659 0.000 . 182 21 21 ILE N N 122.596 0.031 . 183 22 22 GLY H H 8.323 0.007 . 184 22 22 GLY HA2 H 4.382 0.020 . 185 22 22 GLY HA3 H 4.160 0.016 . 186 22 22 GLY C C 177.690 0.030 . 187 22 22 GLY CA C 44.484 0.114 . 188 22 22 GLY N N 116.284 0.142 . 189 23 23 ALA H H 8.202 0.008 . 190 23 23 ALA HA H 4.341 0.003 . 191 23 23 ALA HB H 1.346 0.029 . 192 23 23 ALA C C 175.944 0.000 . 193 23 23 ALA CA C 52.644 0.079 . 194 23 23 ALA CB C 20.323 0.025 . 195 23 23 ALA N N 121.461 0.053 . 196 24 24 SER H H 8.084 0.004 . 197 24 24 SER HA H 4.347 0.003 . 198 24 24 SER C C 177.220 0.000 . 199 24 24 SER CA C 62.611 0.000 . 200 24 24 SER CB C 61.666 0.000 . 201 24 24 SER N N 119.607 0.104 . 202 25 25 TYR H H 8.620 0.012 . 203 25 25 TYR HA H 4.348 0.000 . 204 25 25 TYR HB2 H 3.152 0.013 . 205 25 25 TYR C C 177.635 0.033 . 206 25 25 TYR CA C 60.215 0.124 . 207 25 25 TYR CB C 38.432 0.043 . 208 25 25 TYR N N 124.703 0.110 . 209 26 26 GLN H H 8.695 0.008 . 210 26 26 GLN HA H 4.359 0.000 . 211 26 26 GLN C C 177.543 0.015 . 212 26 26 GLN CA C 58.625 0.092 . 213 26 26 GLN CB C 28.270 0.009 . 214 26 26 GLN CG C 33.396 0.000 . 215 26 26 GLN N N 119.661 0.092 . 216 27 27 GLY H H 8.132 0.013 . 217 27 27 GLY HA2 H 3.999 0.000 . 218 27 27 GLY C C 177.123 0.010 . 219 27 27 GLY CA C 47.090 0.047 . 220 27 27 GLY N N 104.550 0.048 . 221 28 28 ILE H H 7.453 0.013 . 222 28 28 ILE HA H 3.439 0.017 . 223 28 28 ILE HB H 1.926 0.015 . 224 28 28 ILE HG12 H 0.697 0.025 . 225 28 28 ILE HG13 H 0.577 0.016 . 226 28 28 ILE C C 176.691 0.026 . 227 28 28 ILE CA C 66.089 0.138 . 228 28 28 ILE CB C 37.676 0.059 . 229 28 28 ILE CG1 C 30.638 0.000 . 230 28 28 ILE CG2 C 16.549 0.000 . 231 28 28 ILE CD1 C 14.566 0.000 . 232 28 28 ILE N N 123.776 0.079 . 233 29 29 LEU H H 7.669 0.011 . 234 29 29 LEU HA H 3.819 0.014 . 235 29 29 LEU HB2 H 2.055 0.011 . 236 29 29 LEU HB3 H 1.917 0.001 . 237 29 29 LEU HG H 1.410 0.013 . 238 29 29 LEU HD1 H 0.758 0.045 . 239 29 29 LEU HD2 H 0.649 0.007 . 240 29 29 LEU C C 179.192 0.012 . 241 29 29 LEU CA C 58.274 0.136 . 242 29 29 LEU CB C 40.436 0.042 . 243 29 29 LEU CG C 25.660 0.000 . 244 29 29 LEU CD1 C 23.380 0.144 . 245 29 29 LEU N N 120.103 0.071 . 246 30 30 ASP H H 8.822 0.010 . 247 30 30 ASP HA H 4.381 0.016 . 248 30 30 ASP HB2 H 2.762 0.011 . 249 30 30 ASP C C 179.006 0.014 . 250 30 30 ASP CA C 57.224 0.086 . 251 30 30 ASP CB C 40.079 0.070 . 252 30 30 ASP N N 118.857 0.061 . 253 31 31 GLN H H 7.915 0.010 . 254 31 31 GLN HA H 4.014 0.011 . 255 31 31 GLN HB2 H 2.100 0.039 . 256 31 31 GLN HG2 H 2.300 0.100 . 257 31 31 GLN C C 177.252 0.024 . 258 31 31 GLN CA C 57.401 0.018 . 259 31 31 GLN CB C 27.191 0.031 . 260 31 31 GLN CG C 32.747 0.000 . 261 31 31 GLN N N 121.511 0.077 . 262 32 32 LEU H H 8.861 0.009 . 263 32 32 LEU HA H 4.106 0.008 . 264 32 32 LEU HB2 H 2.340 0.009 . 265 32 32 LEU HB3 H 1.724 0.006 . 266 32 32 LEU HG H 1.398 0.008 . 267 32 32 LEU HD1 H 1.119 0.003 . 268 32 32 LEU HD2 H 0.972 0.006 . 269 32 32 LEU C C 178.116 0.022 . 270 32 32 LEU CA C 57.780 0.045 . 271 32 32 LEU CB C 42.084 0.042 . 272 32 32 LEU CG C 26.438 0.000 . 273 32 32 LEU CD1 C 22.835 0.026 . 274 32 32 LEU N N 122.799 0.057 . 275 33 33 ASP H H 7.909 0.016 . 276 33 33 ASP HA H 4.620 0.006 . 277 33 33 ASP HB2 H 2.820 0.010 . 278 33 33 ASP HD2 H 1.160 0.000 . 279 33 33 ASP C C 178.804 0.019 . 280 33 33 ASP CA C 57.793 0.115 . 281 33 33 ASP CB C 41.691 0.053 . 282 33 33 ASP N N 118.984 0.056 . 283 34 34 LEU H H 7.339 0.015 . 284 34 34 LEU HA H 4.075 0.014 . 285 34 34 LEU HB2 H 1.984 0.013 . 286 34 34 LEU HB3 H 1.677 0.020 . 287 34 34 LEU HG H 1.744 0.040 . 288 34 34 LEU HD1 H 0.945 0.020 . 289 34 34 LEU HD2 H 0.915 0.011 . 290 34 34 LEU C C 179.861 0.013 . 291 34 34 LEU CA C 58.469 0.104 . 292 34 34 LEU CB C 41.283 0.095 . 293 34 34 LEU CG C 24.546 0.000 . 294 34 34 LEU CD2 C 23.714 0.031 . 295 34 34 LEU N N 117.891 0.048 . 296 35 35 VAL H H 8.140 0.012 . 297 35 35 VAL HA H 3.367 0.013 . 298 35 35 VAL HB H 2.430 0.024 . 299 35 35 VAL HG1 H 1.037 0.017 . 300 35 35 VAL HG2 H 0.625 0.011 . 301 35 35 VAL C C 177.615 0.021 . 302 35 35 VAL CA C 67.529 0.128 . 303 35 35 VAL CB C 31.537 0.112 . 304 35 35 VAL CG1 C 24.461 0.000 . 305 35 35 VAL CG2 C 20.685 0.056 . 306 35 35 VAL N N 120.220 0.056 . 307 36 36 HIS H H 7.736 0.008 . 308 36 36 HIS HA H 4.360 0.001 . 309 36 36 HIS HB2 H 1.755 0.010 . 310 36 36 HIS HB3 H 1.476 0.030 . 311 36 36 HIS C C 177.906 0.005 . 312 36 36 HIS CA C 59.842 0.101 . 313 36 36 HIS CB C 31.763 0.041 . 314 36 36 HIS N N 115.200 0.048 . 315 37 37 GLN H H 7.896 0.013 . 316 37 37 GLN HA H 4.400 0.011 . 317 37 37 GLN HB2 H 2.230 0.100 . 318 37 37 GLN HB3 H 2.052 0.012 . 319 37 37 GLN HG2 H 2.599 0.010 . 320 37 37 GLN HG3 H 2.512 0.005 . 321 37 37 GLN C C 176.114 0.013 . 322 37 37 GLN CA C 56.723 0.061 . 323 37 37 GLN CB C 30.357 0.020 . 324 37 37 GLN CG C 34.010 0.053 . 325 37 37 GLN N N 117.436 0.036 . 326 38 38 ALA H H 7.769 0.016 . 327 38 38 ALA HA H 4.467 0.024 . 328 38 38 ALA HB H 1.276 0.015 . 329 38 38 ALA C C 175.623 0.024 . 330 38 38 ALA CA C 51.991 0.164 . 331 38 38 ALA CB C 19.668 0.351 . 332 38 38 ALA N N 123.331 0.051 . 333 39 39 LYS H H 8.472 0.008 . 334 39 39 LYS HA H 4.469 0.000 . 335 39 39 LYS HB2 H 1.880 0.072 . 336 39 39 LYS HB3 H 1.796 0.014 . 337 39 39 LYS HG2 H 1.491 0.014 . 338 39 39 LYS HE2 H 3.072 0.002 . 339 39 39 LYS HE3 H 3.072 0.002 . 340 39 39 LYS C C 177.838 0.019 . 341 39 39 LYS CA C 54.215 0.015 . 342 39 39 LYS CB C 36.071 0.066 . 343 39 39 LYS CG C 24.498 0.000 . 344 39 39 LYS CD C 28.614 0.000 . 345 39 39 LYS CE C 40.552 0.000 . 346 39 39 LYS N N 116.977 0.038 . 347 40 40 GLY H H 8.852 0.015 . 348 40 40 GLY HA2 H 4.114 0.020 . 349 40 40 GLY HA3 H 3.715 0.018 . 350 40 40 GLY C C 179.182 0.000 . 351 40 40 GLY CA C 46.402 0.122 . 352 40 40 GLY N N 109.842 0.085 . 353 41 41 ARG HA H 4.097 0.003 . 354 41 41 ARG HB2 H 2.019 0.005 . 355 41 41 ARG HG2 H 1.839 0.003 . 356 41 41 ARG HE H 3.301 0.002 . 357 41 41 ARG C C 178.657 0.000 . 358 41 41 ARG CA C 58.985 0.074 . 359 41 41 ARG CB C 29.535 0.050 . 360 41 41 ARG CG C 27.175 0.012 . 361 41 41 ARG CZ C 43.199 0.016 . 362 42 42 ASP H H 8.303 0.010 . 363 42 42 ASP HA H 4.541 0.018 . 364 42 42 ASP HB2 H 3.093 0.015 . 365 42 42 ASP HB3 H 2.770 0.010 . 366 42 42 ASP C C 178.565 0.007 . 367 42 42 ASP CA C 56.981 0.091 . 368 42 42 ASP CB C 40.253 0.074 . 369 42 42 ASP N N 119.761 0.066 . 370 43 43 GLN H H 7.526 0.023 . 371 43 43 GLN HA H 3.764 0.013 . 372 43 43 GLN HB2 H 2.270 0.016 . 373 43 43 GLN HB3 H 1.533 0.020 . 374 43 43 GLN HG2 H 2.635 0.014 . 375 43 43 GLN HG3 H 2.079 0.013 . 376 43 43 GLN C C 178.219 0.018 . 377 43 43 GLN CA C 58.989 0.095 . 378 43 43 GLN CB C 28.581 0.089 . 379 43 43 GLN CG C 34.476 0.104 . 380 43 43 GLN N N 121.866 0.081 . 381 44 44 ILE H H 7.574 0.013 . 382 44 44 ILE HA H 3.509 0.016 . 383 44 44 ILE HB H 2.065 0.017 . 384 44 44 ILE HG12 H 1.503 0.128 . 385 44 44 ILE HG13 H 1.226 0.015 . 386 44 44 ILE HG2 H 0.825 0.020 . 387 44 44 ILE HD1 H 0.790 0.022 . 388 44 44 ILE C C 177.993 0.018 . 389 44 44 ILE CA C 64.649 0.126 . 390 44 44 ILE CB C 37.258 0.176 . 391 44 44 ILE CG1 C 28.378 0.000 . 392 44 44 ILE CG2 C 17.730 0.000 . 393 44 44 ILE CD1 C 12.015 0.000 . 394 44 44 ILE N N 122.268 0.058 . 395 45 45 ALA H H 7.981 0.012 . 396 45 45 ALA HA H 4.266 0.007 . 397 45 45 ALA HB H 1.603 0.004 . 398 45 45 ALA C C 180.981 0.009 . 399 45 45 ALA CA C 55.729 0.073 . 400 45 45 ALA CB C 18.167 0.061 . 401 45 45 ALA N N 121.929 0.049 . 402 46 46 ALA H H 8.069 0.013 . 403 46 46 ALA HA H 4.168 0.010 . 404 46 46 ALA HB H 1.422 0.017 . 405 46 46 ALA C C 180.260 0.011 . 406 46 46 ALA CA C 54.387 0.106 . 407 46 46 ALA CB C 17.928 0.027 . 408 46 46 ALA N N 118.801 0.041 . 409 47 47 SER H H 8.123 0.016 . 410 47 47 SER HA H 4.059 0.009 . 411 47 47 SER HB2 H 3.545 0.012 . 412 47 47 SER HB3 H 3.134 0.000 . 413 47 47 SER C C 175.536 0.025 . 414 47 47 SER CA C 62.774 0.095 . 415 47 47 SER CB C 62.886 0.000 . 416 47 47 SER N N 118.087 0.074 . 417 48 48 PHE H H 8.220 0.015 . 418 48 48 PHE HA H 4.311 0.016 . 419 48 48 PHE HB2 H 3.176 0.031 . 420 48 48 PHE HB3 H 3.129 0.026 . 421 48 48 PHE C C 179.560 0.012 . 422 48 48 PHE CA C 61.991 0.099 . 423 48 48 PHE CB C 38.514 0.034 . 424 48 48 PHE N N 122.990 0.048 . 425 49 49 GLU H H 7.720 0.016 . 426 49 49 GLU HA H 4.292 0.014 . 427 49 49 GLU HB2 H 2.195 0.015 . 428 49 49 GLU HB3 H 1.999 0.015 . 429 49 49 GLU HG2 H 2.408 0.035 . 430 49 49 GLU C C 178.448 0.023 . 431 49 49 GLU CA C 58.735 0.112 . 432 49 49 GLU CB C 29.230 0.015 . 433 49 49 GLU CG C 35.626 0.000 . 434 49 49 GLU N N 119.360 0.074 . 435 50 50 LEU H H 8.041 0.013 . 436 50 50 LEU HA H 3.890 0.005 . 437 50 50 LEU HB2 H 2.376 0.002 . 438 50 50 LEU HB3 H 1.991 0.000 . 439 50 50 LEU HG H 1.706 0.003 . 440 50 50 LEU HD1 H 1.424 0.001 . 441 50 50 LEU HD2 H 0.989 0.008 . 442 50 50 LEU C C 177.047 0.021 . 443 50 50 LEU CA C 58.859 0.031 . 444 50 50 LEU CB C 41.466 0.071 . 445 50 50 LEU CD2 C 28.465 0.120 . 446 50 50 LEU N N 120.585 0.058 . 447 51 51 ASN H H 8.096 0.014 . 448 51 51 ASN HA H 4.372 0.037 . 449 51 51 ASN HB2 H 2.734 0.012 . 450 51 51 ASN C C 177.265 0.019 . 451 51 51 ASN CA C 56.359 0.059 . 452 51 51 ASN CB C 37.505 0.080 . 453 51 51 ASN N N 118.260 0.052 . 454 52 52 LYS H H 7.755 0.015 . 455 52 52 LYS HA H 4.106 0.005 . 456 52 52 LYS HB2 H 2.059 0.001 . 457 52 52 LYS HB3 H 1.964 0.000 . 458 52 52 LYS C C 178.470 0.008 . 459 52 52 LYS CA C 60.026 0.039 . 460 52 52 LYS CB C 32.421 0.026 . 461 52 52 LYS CG C 24.799 0.000 . 462 52 52 LYS CD C 29.114 0.000 . 463 52 52 LYS N N 120.786 0.049 . 464 53 53 LYS H H 8.190 0.014 . 465 53 53 LYS HA H 4.197 0.002 . 466 53 53 LYS HB2 H 1.971 0.004 . 467 53 53 LYS HG2 H 1.579 0.002 . 468 53 53 LYS C C 180.939 0.015 . 469 53 53 LYS CA C 60.067 0.020 . 470 53 53 LYS CB C 33.700 0.033 . 471 53 53 LYS CG C 26.556 0.000 . 472 53 53 LYS CD C 29.785 0.000 . 473 53 53 LYS CE C 42.225 0.000 . 474 53 53 LYS N N 118.397 0.044 . 475 54 54 ILE H H 8.700 0.009 . 476 54 54 ILE HA H 3.656 0.015 . 477 54 54 ILE HB H 2.034 0.021 . 478 54 54 ILE HG2 H 0.974 0.017 . 479 54 54 ILE HD1 H 0.764 0.087 . 480 54 54 ILE C C 176.784 0.018 . 481 54 54 ILE CA C 66.747 0.130 . 482 54 54 ILE CB C 38.650 0.072 . 483 54 54 ILE CG1 C 29.845 0.000 . 484 54 54 ILE CG2 C 18.074 0.000 . 485 54 54 ILE CD1 C 14.069 0.000 . 486 54 54 ILE N N 121.550 0.050 . 487 55 55 ASN H H 8.491 0.009 . 488 55 55 ASN HA H 4.451 0.011 . 489 55 55 ASN HB2 H 3.017 0.007 . 490 55 55 ASN HB3 H 2.850 0.000 . 491 55 55 ASN C C 179.087 0.006 . 492 55 55 ASN CA C 56.279 0.063 . 493 55 55 ASN CB C 37.710 0.029 . 494 55 55 ASN N N 119.091 0.051 . 495 56 56 ASP H H 8.731 0.011 . 496 56 56 ASP HA H 4.480 0.009 . 497 56 56 ASP HB2 H 2.812 0.008 . 498 56 56 ASP C C 177.903 0.022 . 499 56 56 ASP CA C 57.361 0.078 . 500 56 56 ASP CB C 40.285 0.039 . 501 56 56 ASP N N 121.272 0.062 . 502 57 57 TYR H H 8.195 0.011 . 503 57 57 TYR HA H 4.239 0.017 . 504 57 57 TYR HB2 H 3.327 0.020 . 505 57 57 TYR HB3 H 3.135 0.017 . 506 57 57 TYR C C 178.660 0.016 . 507 57 57 TYR CA C 62.881 0.112 . 508 57 57 TYR CB C 39.451 0.137 . 509 57 57 TYR N N 122.251 0.080 . 510 58 58 ILE H H 8.675 0.010 . 511 58 58 ILE HA H 3.718 0.022 . 512 58 58 ILE HB H 1.911 0.031 . 513 58 58 ILE HG12 H 0.988 0.035 . 514 58 58 ILE HG13 H 0.988 0.035 . 515 58 58 ILE HG2 H 0.872 0.037 . 516 58 58 ILE C C 178.186 0.009 . 517 58 58 ILE CA C 65.203 0.129 . 518 58 58 ILE CB C 38.554 0.086 . 519 58 58 ILE CG1 C 29.067 0.000 . 520 58 58 ILE CG2 C 16.440 0.000 . 521 58 58 ILE CD1 C 14.053 0.000 . 522 58 58 ILE N N 120.666 0.076 . 523 59 59 ALA H H 7.819 0.014 . 524 59 59 ALA HA H 4.096 0.015 . 525 59 59 ALA HB H 1.554 0.020 . 526 59 59 ALA C C 179.760 0.016 . 527 59 59 ALA CA C 54.616 0.184 . 528 59 59 ALA CB C 18.604 0.034 . 529 59 59 ALA N N 119.976 0.054 . 530 60 60 GLU H H 7.640 0.010 . 531 60 60 GLU HA H 4.019 0.008 . 532 60 60 GLU HB2 H 1.870 0.009 . 533 60 60 GLU HB3 H 1.612 0.009 . 534 60 60 GLU HG2 H 2.182 0.012 . 535 60 60 GLU HG3 H 2.154 0.000 . 536 60 60 GLU C C 175.922 0.015 . 537 60 60 GLU CA C 57.063 0.059 . 538 60 60 GLU CB C 30.528 0.073 . 539 60 60 GLU CG C 36.283 0.069 . 540 60 60 GLU N N 115.654 0.049 . 541 61 61 HIS H H 7.825 0.015 . 542 61 61 HIS HA H 4.986 0.020 . 543 61 61 HIS HB2 H 2.950 0.022 . 544 61 61 HIS HB3 H 2.816 0.025 . 545 61 61 HIS C C 173.413 0.000 . 546 61 61 HIS CA C 53.147 0.149 . 547 61 61 HIS CB C 28.599 0.000 . 548 61 61 HIS N N 116.617 0.031 . 549 62 62 PRO HA H 4.537 0.001 . 550 62 62 PRO HB2 H 2.458 0.012 . 551 62 62 PRO HG2 H 2.112 0.000 . 552 62 62 PRO HG3 H 2.054 0.000 . 553 62 62 PRO HD2 H 3.616 0.016 . 554 62 62 PRO HD3 H 3.361 0.018 . 555 62 62 PRO CA C 65.683 0.000 . 556 62 62 PRO CB C 32.670 0.000 . 557 62 62 PRO CD C 50.385 0.138 . 558 63 63 THR HA H 3.834 0.000 . 559 63 63 THR HB H 4.410 0.002 . 560 63 63 THR HG2 H 1.283 0.000 . 561 63 63 THR C C 175.021 0.000 . 562 63 63 THR CA C 60.771 0.000 . 563 63 63 THR CB C 68.970 0.145 . 564 63 63 THR CG2 C 21.665 0.000 . 565 64 64 SER H H 7.571 0.013 . 566 64 64 SER C C 178.095 0.000 . 567 64 64 SER CA C 58.803 0.000 . 568 64 64 SER CB C 63.991 0.000 . 569 64 64 SER N N 116.634 0.039 . 570 66 66 ARG C C 176.784 0.009 . 571 66 66 ARG CA C 57.126 0.017 . 572 66 66 ARG CB C 29.462 0.500 . 573 66 66 ARG CG C 42.539 0.000 . 574 67 67 ASN H H 7.503 0.024 . 575 67 67 ASN HA H 4.430 0.035 . 576 67 67 ASN HB2 H 3.007 0.025 . 577 67 67 ASN HB3 H 2.857 0.016 . 578 67 67 ASN C C 177.927 0.000 . 579 67 67 ASN CA C 56.480 0.000 . 580 67 67 ASN CB C 37.552 0.100 . 581 67 67 ASN N N 118.252 0.060 . 582 68 68 GLN HA H 4.180 0.000 . 583 68 68 GLN HB2 H 2.474 0.002 . 584 68 68 GLN HB3 H 2.208 0.004 . 585 68 68 GLN C C 178.471 0.020 . 586 68 68 GLN CA C 60.074 0.045 . 587 68 68 GLN CB C 27.880 0.088 . 588 68 68 GLN CG C 34.118 0.000 . 589 69 69 ALA H H 8.625 0.009 . 590 69 69 ALA HA H 4.383 0.015 . 591 69 69 ALA HB H 1.427 0.014 . 592 69 69 ALA C C 179.912 0.000 . 593 69 69 ALA CA C 55.027 0.151 . 594 69 69 ALA CB C 18.310 0.064 . 595 69 69 ALA N N 122.823 0.083 . 596 70 70 LEU H H 8.554 0.000 . 597 70 70 LEU HG H 1.680 0.002 . 598 70 70 LEU HD1 H 0.667 0.000 . 599 70 70 LEU C C 178.916 0.021 . 600 70 70 LEU CA C 57.542 0.071 . 601 70 70 LEU CB C 41.722 0.031 . 602 70 70 LEU CG C 27.029 0.067 . 603 70 70 LEU CD1 C 23.312 0.000 . 604 70 70 LEU N N 116.879 0.000 . 605 71 71 THR H H 8.530 0.010 . 606 71 71 THR HA H 4.438 0.012 . 607 71 71 THR HB H 3.856 0.008 . 608 71 71 THR HG2 H 1.306 0.003 . 609 71 71 THR C C 176.558 0.023 . 610 71 71 THR CA C 67.462 0.036 . 611 71 71 THR CB C 68.063 0.460 . 612 71 71 THR CG2 C 21.666 0.000 . 613 71 71 THR N N 116.836 0.080 . 614 72 72 GLN H H 7.875 0.013 . 615 72 72 GLN HA H 4.146 0.007 . 616 72 72 GLN HB2 H 2.232 0.007 . 617 72 72 GLN HB3 H 2.085 0.000 . 618 72 72 GLN HG2 H 2.625 0.004 . 619 72 72 GLN HG3 H 2.405 0.007 . 620 72 72 GLN C C 178.387 0.012 . 621 72 72 GLN CA C 59.355 0.074 . 622 72 72 GLN CB C 28.265 0.026 . 623 72 72 GLN CG C 34.070 0.000 . 624 72 72 GLN N N 122.633 0.059 . 625 73 73 LEU H H 8.362 0.010 . 626 73 73 LEU HA H 4.170 0.008 . 627 73 73 LEU HB2 H 1.730 0.009 . 628 73 73 LEU HB3 H 1.269 0.000 . 629 73 73 LEU HG H 1.083 0.005 . 630 73 73 LEU HD1 H 0.623 0.004 . 631 73 73 LEU C C 177.517 0.026 . 632 73 73 LEU CA C 57.702 0.160 . 633 73 73 LEU CB C 41.833 0.113 . 634 73 73 LEU CG C 27.920 0.136 . 635 73 73 LEU CD1 C 24.478 0.000 . 636 73 73 LEU N N 121.560 0.066 . 637 74 74 LYS H H 8.340 0.009 . 638 74 74 LYS HA H 4.134 0.000 . 639 74 74 LYS C C 179.817 0.009 . 640 74 74 LYS CA C 59.581 0.067 . 641 74 74 LYS CB C 32.645 0.038 . 642 74 74 LYS CG C 24.393 0.000 . 643 74 74 LYS CD C 29.699 0.000 . 644 74 74 LYS CE C 41.714 0.000 . 645 74 74 LYS N N 119.262 0.037 . 646 75 75 GLU H H 8.065 0.013 . 647 75 75 GLU HA H 4.075 0.009 . 648 75 75 GLU HG2 H 2.492 0.013 . 649 75 75 GLU HG3 H 2.280 0.001 . 650 75 75 GLU C C 179.463 0.013 . 651 75 75 GLU CA C 59.595 0.064 . 652 75 75 GLU CB C 29.326 0.035 . 653 75 75 GLU CG C 36.596 0.000 . 654 75 75 GLU N N 120.787 0.052 . 655 76 76 GLN H H 8.385 0.014 . 656 76 76 GLN HA H 4.003 0.008 . 657 76 76 GLN HG2 H 2.678 0.020 . 658 76 76 GLN HG3 H 2.582 0.019 . 659 76 76 GLN C C 179.823 0.007 . 660 76 76 GLN CA C 58.718 0.073 . 661 76 76 GLN CB C 28.517 0.020 . 662 76 76 GLN CG C 32.839 0.000 . 663 76 76 GLN N N 121.167 0.081 . 664 77 77 VAL H H 8.619 0.010 . 665 77 77 VAL HA H 3.505 0.013 . 666 77 77 VAL HB H 2.283 0.016 . 667 77 77 VAL HG1 H 1.051 0.016 . 668 77 77 VAL HG2 H 0.919 0.013 . 669 77 77 VAL C C 177.554 0.012 . 670 77 77 VAL CA C 66.373 0.123 . 671 77 77 VAL CB C 31.948 0.082 . 672 77 77 VAL CG1 C 23.116 0.000 . 673 77 77 VAL CG2 C 22.150 0.042 . 674 77 77 VAL N N 119.250 0.056 . 675 78 78 THR H H 8.290 0.013 . 676 78 78 THR HA H 3.718 0.014 . 677 78 78 THR HB H 4.278 0.020 . 678 78 78 THR HG2 H 1.237 0.011 . 679 78 78 THR C C 177.103 0.011 . 680 78 78 THR CA C 67.250 0.057 . 681 78 78 THR CB C 68.843 0.195 . 682 78 78 THR CG2 C 21.741 0.000 . 683 78 78 THR N N 115.287 0.066 . 684 79 79 SER H H 8.098 0.012 . 685 79 79 SER HA H 4.289 0.010 . 686 79 79 SER HB2 H 3.979 0.005 . 687 79 79 SER C C 176.947 0.006 . 688 79 79 SER CA C 61.283 0.110 . 689 79 79 SER CB C 63.078 0.030 . 690 79 79 SER N N 116.017 0.035 . 691 80 80 ALA H H 8.341 0.010 . 692 80 80 ALA HA H 4.159 0.002 . 693 80 80 ALA HB H 1.435 0.011 . 694 80 80 ALA C C 179.600 0.008 . 695 80 80 ALA CA C 54.886 0.005 . 696 80 80 ALA CB C 18.704 0.028 . 697 80 80 ALA N N 124.056 0.044 . 698 81 81 LEU H H 7.757 0.012 . 699 81 81 LEU HA H 4.341 0.013 . 700 81 81 LEU HB2 H 1.760 0.006 . 701 81 81 LEU HB3 H 1.649 0.009 . 702 81 81 LEU HG H 1.472 0.003 . 703 81 81 LEU HD1 H 0.667 0.006 . 704 81 81 LEU HD2 H 0.601 0.005 . 705 81 81 LEU C C 177.762 0.005 . 706 81 81 LEU CA C 54.862 0.167 . 707 81 81 LEU CB C 42.192 0.043 . 708 81 81 LEU CG C 25.635 0.000 . 709 81 81 LEU CD1 C 22.733 0.000 . 710 81 81 LEU N N 115.023 0.076 . 711 82 82 GLY H H 7.673 0.017 . 712 82 82 GLY HA2 H 4.069 0.017 . 713 82 82 GLY HA3 H 3.975 0.014 . 714 82 82 GLY C C 175.843 0.012 . 715 82 82 GLY CA C 46.914 0.119 . 716 82 82 GLY N N 108.027 0.037 . 717 83 83 LEU H H 7.836 0.010 . 718 83 83 LEU HA H 4.171 0.009 . 719 83 83 LEU HB2 H 1.660 0.032 . 720 83 83 LEU HD1 H 0.665 0.020 . 721 83 83 LEU HD2 H 0.638 0.000 . 722 83 83 LEU C C 177.782 0.017 . 723 83 83 LEU CA C 56.072 0.095 . 724 83 83 LEU CB C 41.875 0.060 . 725 83 83 LEU CG C 25.259 0.000 . 726 83 83 LEU CD1 C 22.646 0.043 . 727 83 83 LEU N N 117.747 0.068 . 728 84 84 GLU H H 8.606 0.005 . 729 84 84 GLU HA H 4.207 0.009 . 730 84 84 GLU HB2 H 2.127 0.004 . 731 84 84 GLU HB3 H 1.850 0.012 . 732 84 84 GLU C C 176.559 0.000 . 733 84 84 GLU CA C 57.281 0.077 . 734 84 84 GLU CB C 29.926 0.053 . 735 84 84 GLU N N 119.145 0.045 . stop_ save_