data_19703 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and structure of Iron-sulfur cluster binding protein from Ehrlichia chaffeensis ; _BMRB_accession_number 19703 _BMRB_flat_file_name bmr19703.str _Entry_type original _Submission_date 2013-12-23 _Accession_date 2013-12-23 _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 Barnwal 'Ravi Pratap' . . 2 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 465 "13C chemical shifts" 393 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-14 original author . stop_ _Original_release_date 2014-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N Chemical Shift Assignments and structure of Iron-sulfur cluster binding protein from Ehrlichia chaffeensis' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal 'Ravi Pratap' . . 2 Varani Gabriele . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Iron-sulfur cluster binding protein from Ehrlichia chaffeensis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Iron-sulfur cluster binding protein' $Iron-sulfur_cluster_binding_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_Iron-sulfur_cluster_binding_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Iron-sulfur_cluster_binding_protein _Molecular_mass 12862.470 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MPLITFISPDGSRKTYEAYD GETLLSLAHRNNVDLEGACE GSLACSTCHVIIDPSWYDIV EQHNEISDEENDMLDLAFGL TDTSRLGCQIILTKELDGLC VILPTETRNISFVKNS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 LEU 4 ILE 5 THR 6 PHE 7 ILE 8 SER 9 PRO 10 ASP 11 GLY 12 SER 13 ARG 14 LYS 15 THR 16 TYR 17 GLU 18 ALA 19 TYR 20 ASP 21 GLY 22 GLU 23 THR 24 LEU 25 LEU 26 SER 27 LEU 28 ALA 29 HIS 30 ARG 31 ASN 32 ASN 33 VAL 34 ASP 35 LEU 36 GLU 37 GLY 38 ALA 39 CYS 40 GLU 41 GLY 42 SER 43 LEU 44 ALA 45 CYS 46 SER 47 THR 48 CYS 49 HIS 50 VAL 51 ILE 52 ILE 53 ASP 54 PRO 55 SER 56 TRP 57 TYR 58 ASP 59 ILE 60 VAL 61 GLU 62 GLN 63 HIS 64 ASN 65 GLU 66 ILE 67 SER 68 ASP 69 GLU 70 GLU 71 ASN 72 ASP 73 MET 74 LEU 75 ASP 76 LEU 77 ALA 78 PHE 79 GLY 80 LEU 81 THR 82 ASP 83 THR 84 SER 85 ARG 86 LEU 87 GLY 88 CYS 89 GLN 90 ILE 91 ILE 92 LEU 93 THR 94 LYS 95 GLU 96 LEU 97 ASP 98 GLY 99 LEU 100 CYS 101 VAL 102 ILE 103 LEU 104 PRO 105 THR 106 GLU 107 THR 108 ARG 109 ASN 110 ILE 111 SER 112 PHE 113 VAL 114 LYS 115 ASN 116 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 2MJ3 "Backbone 1h, 13c, And 15n Chemical Shift Assignments And Structure Of Iron-sulfur Cluster Binding Protein From Ehrlichia Chaffe" 100.00 116 100.00 100.00 1.51e-78 EMBL CEI85472 "Ferredoxin [Ehrlichia mineirensis]" 99.14 116 99.13 100.00 1.14e-77 GB AAZ68448 "Ferredoxin [Ehrlichia canis str. Jake]" 99.14 116 98.26 100.00 4.82e-77 GB ABD45498 "iron-sulfur cluster binding protein [Ehrlichia chaffeensis str. Arkansas]" 100.00 116 100.00 100.00 1.51e-78 GB AHX03715 "2Fe-2S iron-sulfur cluster binding domain protein [Ehrlichia chaffeensis str. Heartland]" 100.00 116 100.00 100.00 1.51e-78 GB AHX04894 "2Fe-2S iron-sulfur cluster binding domain protein [Ehrlichia sp. HF]" 100.00 116 97.41 99.14 7.96e-77 GB AHX05564 "2Fe-2S iron-sulfur cluster binding domain protein [Ehrlichia chaffeensis str. Jax]" 100.00 116 100.00 100.00 1.51e-78 REF WP_006011527 "(2Fe-2S) ferredoxin [Ehrlichia chaffeensis]" 100.00 116 100.00 100.00 1.51e-78 REF WP_011304526 "(2Fe-2S) ferredoxin [Ehrlichia canis]" 99.14 116 98.26 100.00 4.82e-77 REF WP_044194855 "(2Fe-2S) ferredoxin [Ehrlichia sp. HF]" 100.00 116 97.41 99.14 7.96e-77 REF WP_045171525 "(2Fe-2S) ferredoxin [Ehrlichia mineirensis]" 99.14 116 99.13 100.00 1.14e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Iron-sulfur_cluster_binding_protein 'Ehrlichia chaffeensis' 945 Bacteria . Ehrlichia chaffeensis 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 $Iron-sulfur_cluster_binding_protein 'recombinant technology' . Escherichia coli . pET28-AVA 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 $Iron-sulfur_cluster_binding_protein 1.2 mM '[U-95% 15N]' $Iron-sulfur_cluster_binding_protein 1.1 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-13C NOESY aliphatic' 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 'Iron-sulfur cluster binding protein' _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 2 2 PRO HA H 4.138 0.004 . 2 2 2 PRO HB2 H 1.611 0.000 . 3 2 2 PRO HB3 H 1.720 0.010 . 4 2 2 PRO HG2 H 1.462 0.000 . 5 2 2 PRO HG3 H 1.359 0.001 . 6 2 2 PRO HD3 H 3.525 0.000 . 7 2 2 PRO C C 174.711 0.000 . 8 2 2 PRO CA C 61.918 0.088 . 9 2 2 PRO CB C 31.604 0.000 . 10 2 2 PRO CG C 27.252 0.000 . 11 2 2 PRO CD C 49.749 0.000 . 12 3 3 LEU H H 8.745 0.017 . 13 3 3 LEU HA H 4.840 0.005 . 14 3 3 LEU HB2 H 0.889 0.008 . 15 3 3 LEU HB3 H 1.668 0.010 . 16 3 3 LEU HG H 0.771 0.000 . 17 3 3 LEU HD1 H 0.629 0.002 . 18 3 3 LEU C C 176.954 0.000 . 19 3 3 LEU CA C 53.697 0.074 . 20 3 3 LEU CB C 42.404 0.060 . 21 3 3 LEU CG C 26.401 0.000 . 22 3 3 LEU CD1 C 23.929 0.076 . 23 3 3 LEU CD2 C 25.286 0.000 . 24 3 3 LEU N N 122.430 0.054 . 25 4 4 ILE H H 8.824 0.016 . 26 4 4 ILE HA H 4.465 0.005 . 27 4 4 ILE HB H 1.788 0.003 . 28 4 4 ILE HG12 H 0.991 0.000 . 29 4 4 ILE HG13 H 1.355 0.000 . 30 4 4 ILE HG2 H 0.223 0.008 . 31 4 4 ILE HD1 H 0.450 0.008 . 32 4 4 ILE C C 174.949 0.000 . 33 4 4 ILE CA C 57.967 0.047 . 34 4 4 ILE CB C 38.795 0.042 . 35 4 4 ILE CG1 C 28.509 0.000 . 36 4 4 ILE CG2 C 17.784 0.064 . 37 4 4 ILE CD1 C 12.137 0.077 . 38 4 4 ILE N N 125.237 0.029 . 39 5 5 THR H H 8.802 0.007 . 40 5 5 THR HA H 5.133 0.005 . 41 5 5 THR HB H 3.843 0.005 . 42 5 5 THR HG2 H 0.949 0.000 . 43 5 5 THR C C 172.705 0.000 . 44 5 5 THR CA C 61.945 0.087 . 45 5 5 THR CB C 70.736 0.068 . 46 5 5 THR CG2 C 21.373 0.000 . 47 5 5 THR N N 124.237 0.016 . 48 6 6 PHE H H 9.239 0.019 . 49 6 6 PHE HA H 5.244 0.008 . 50 6 6 PHE HB2 H 3.007 0.001 . 51 6 6 PHE HB3 H 2.635 0.002 . 52 6 6 PHE HD1 H 7.098 0.000 . 53 6 6 PHE HD2 H 7.098 0.000 . 54 6 6 PHE HE1 H 6.835 0.000 . 55 6 6 PHE HE2 H 6.835 0.000 . 56 6 6 PHE C C 176.172 0.003 . 57 6 6 PHE CA C 56.309 0.060 . 58 6 6 PHE CB C 42.111 0.083 . 59 6 6 PHE N N 124.358 0.087 . 60 7 7 ILE H H 9.509 0.011 . 61 7 7 ILE HA H 4.847 0.002 . 62 7 7 ILE HB H 1.893 0.003 . 63 7 7 ILE HG13 H 1.433 0.000 . 64 7 7 ILE HG2 H 0.906 0.000 . 65 7 7 ILE HD1 H 0.760 0.007 . 66 7 7 ILE C C 176.608 0.011 . 67 7 7 ILE CA C 60.317 0.077 . 68 7 7 ILE CB C 38.252 0.056 . 69 7 7 ILE CG1 C 28.017 0.000 . 70 7 7 ILE CG2 C 17.057 0.000 . 71 7 7 ILE CD1 C 13.122 0.093 . 72 7 7 ILE N N 126.251 0.041 . 73 8 8 SER H H 8.880 0.009 . 74 8 8 SER C C 174.143 0.000 . 75 8 8 SER CA C 59.506 0.000 . 76 8 8 SER CB C 62.938 0.000 . 77 8 8 SER N N 124.211 0.038 . 78 9 9 PRO HA H 4.326 0.005 . 79 9 9 PRO HB2 H 1.880 0.001 . 80 9 9 PRO HB3 H 2.354 0.002 . 81 9 9 PRO HG2 H 2.010 0.000 . 82 9 9 PRO HD3 H 3.815 0.005 . 83 9 9 PRO C C 176.530 0.000 . 84 9 9 PRO CA C 65.685 0.084 . 85 9 9 PRO CB C 31.920 0.050 . 86 9 9 PRO CG C 27.711 0.000 . 87 9 9 PRO CD C 51.348 0.000 . 88 10 10 ASP H H 7.667 0.009 . 89 10 10 ASP HA H 4.413 0.008 . 90 10 10 ASP HB2 H 2.579 0.000 . 91 10 10 ASP HB3 H 2.989 0.000 . 92 10 10 ASP C C 177.083 0.005 . 93 10 10 ASP CA C 53.302 0.077 . 94 10 10 ASP CB C 39.571 0.016 . 95 10 10 ASP N N 113.865 0.028 . 96 11 11 GLY H H 8.538 0.012 . 97 11 11 GLY HA2 H 4.275 0.008 . 98 11 11 GLY HA3 H 3.483 0.001 . 99 11 11 GLY C C 174.638 0.000 . 100 11 11 GLY CA C 44.844 0.054 . 101 11 11 GLY N N 109.808 0.030 . 102 12 12 SER H H 8.233 0.009 . 103 12 12 SER HA H 4.224 0.010 . 104 12 12 SER HB3 H 3.863 0.000 . 105 12 12 SER C C 172.370 0.014 . 106 12 12 SER CA C 59.344 0.043 . 107 12 12 SER CB C 63.909 0.051 . 108 12 12 SER N N 118.381 0.042 . 109 13 13 ARG H H 8.386 0.010 . 110 13 13 ARG HA H 5.322 0.004 . 111 13 13 ARG HB2 H 1.550 0.004 . 112 13 13 ARG HG3 H 1.410 0.000 . 113 13 13 ARG HD2 H 3.097 0.000 . 114 13 13 ARG C C 175.622 0.006 . 115 13 13 ARG CA C 54.652 0.132 . 116 13 13 ARG CB C 33.616 0.065 . 117 13 13 ARG CG C 26.876 0.000 . 118 13 13 ARG CD C 43.901 0.000 . 119 13 13 ARG N N 119.429 0.100 . 120 14 14 LYS H H 8.313 0.013 . 121 14 14 LYS HA H 4.409 0.007 . 122 14 14 LYS HB2 H 1.547 0.009 . 123 14 14 LYS HB3 H 1.413 0.006 . 124 14 14 LYS HG3 H 1.217 0.000 . 125 14 14 LYS HD3 H 1.320 0.000 . 126 14 14 LYS HE3 H 2.910 0.000 . 127 14 14 LYS C C 173.900 0.010 . 128 14 14 LYS CA C 55.236 0.057 . 129 14 14 LYS CB C 37.200 0.018 . 130 14 14 LYS CG C 25.180 0.000 . 131 14 14 LYS CD C 28.826 0.000 . 132 14 14 LYS CE C 42.440 0.000 . 133 14 14 LYS N N 122.872 0.036 . 134 15 15 THR H H 8.058 0.010 . 135 15 15 THR HA H 5.021 0.005 . 136 15 15 THR HB H 3.460 0.002 . 137 15 15 THR HG2 H 0.936 0.000 . 138 15 15 THR C C 173.125 0.000 . 139 15 15 THR CA C 61.744 0.075 . 140 15 15 THR CB C 70.674 0.052 . 141 15 15 THR CG2 C 22.923 0.000 . 142 15 15 THR N N 119.577 0.029 . 143 16 16 TYR H H 9.192 0.013 . 144 16 16 TYR HA H 4.793 0.001 . 145 16 16 TYR HB2 H 2.249 0.000 . 146 16 16 TYR HB3 H 3.023 0.000 . 147 16 16 TYR HD1 H 6.876 0.000 . 148 16 16 TYR HD2 H 6.876 0.000 . 149 16 16 TYR HE1 H 6.439 0.000 . 150 16 16 TYR HE2 H 6.439 0.000 . 151 16 16 TYR C C 174.110 0.000 . 152 16 16 TYR CA C 56.177 0.047 . 153 16 16 TYR CB C 43.856 0.027 . 154 16 16 TYR N N 124.739 0.040 . 155 17 17 GLU H H 8.485 0.015 . 156 17 17 GLU HA H 4.402 0.004 . 157 17 17 GLU HB2 H 1.774 0.013 . 158 17 17 GLU HB3 H 1.689 0.011 . 159 17 17 GLU HG2 H 2.084 0.000 . 160 17 17 GLU HG3 H 1.977 0.000 . 161 17 17 GLU C C 175.431 0.000 . 162 17 17 GLU CA C 55.885 0.058 . 163 17 17 GLU CB C 30.772 0.048 . 164 17 17 GLU CG C 36.705 0.000 . 165 17 17 GLU N N 120.492 0.052 . 166 18 18 ALA H H 8.394 0.012 . 167 18 18 ALA HA H 4.289 0.001 . 168 18 18 ALA HB H 1.163 0.000 . 169 18 18 ALA C C 176.561 0.016 . 170 18 18 ALA CA C 50.368 0.049 . 171 18 18 ALA CB C 22.174 0.034 . 172 18 18 ALA N N 127.314 0.031 . 173 19 19 TYR H H 8.588 0.008 . 174 19 19 TYR HA H 4.698 0.007 . 175 19 19 TYR HB2 H 2.615 0.000 . 176 19 19 TYR HB3 H 2.856 0.000 . 177 19 19 TYR HD1 H 6.942 0.000 . 178 19 19 TYR HD2 H 6.942 0.000 . 179 19 19 TYR HE1 H 6.616 0.000 . 180 19 19 TYR HE2 H 6.616 0.000 . 181 19 19 TYR C C 175.697 0.005 . 182 19 19 TYR CA C 55.217 0.051 . 183 19 19 TYR CB C 38.407 0.042 . 184 19 19 TYR N N 118.845 0.044 . 185 20 20 ASP H H 8.280 0.014 . 186 20 20 ASP HA H 4.176 0.002 . 187 20 20 ASP HB3 H 2.550 0.000 . 188 20 20 ASP C C 176.460 0.000 . 189 20 20 ASP CA C 55.993 0.097 . 190 20 20 ASP CB C 41.290 0.005 . 191 20 20 ASP N N 121.106 0.043 . 192 21 21 GLY H H 9.011 0.016 . 193 21 21 GLY HA2 H 3.345 0.002 . 194 21 21 GLY HA3 H 4.216 0.008 . 195 21 21 GLY C C 173.948 0.000 . 196 21 21 GLY CA C 45.288 0.078 . 197 21 21 GLY N N 115.001 0.023 . 198 22 22 GLU H H 7.856 0.013 . 199 22 22 GLU HA H 4.517 0.003 . 200 22 22 GLU HB2 H 2.000 0.000 . 201 22 22 GLU HB3 H 1.811 0.005 . 202 22 22 GLU HG2 H 2.246 0.000 . 203 22 22 GLU HG3 H 2.864 0.000 . 204 22 22 GLU C C 175.114 0.000 . 205 22 22 GLU CA C 55.077 0.003 . 206 22 22 GLU CB C 30.747 0.086 . 207 22 22 GLU CG C 35.408 0.000 . 208 22 22 GLU N N 121.980 0.036 . 209 23 23 THR H H 8.234 0.013 . 210 23 23 THR HA H 5.382 0.007 . 211 23 23 THR HB H 4.452 0.006 . 212 23 23 THR HG2 H 1.221 0.000 . 213 23 23 THR C C 176.857 0.018 . 214 23 23 THR CA C 60.549 0.054 . 215 23 23 THR CB C 72.554 0.013 . 216 23 23 THR CG2 C 21.950 0.000 . 217 23 23 THR N N 110.390 0.036 . 218 24 24 LEU H H 8.410 0.014 . 219 24 24 LEU HA H 4.022 0.016 . 220 24 24 LEU HB3 H 2.148 0.014 . 221 24 24 LEU HG H 1.453 0.000 . 222 24 24 LEU HD1 H 0.760 0.000 . 223 24 24 LEU C C 178.102 0.000 . 224 24 24 LEU CA C 58.076 0.062 . 225 24 24 LEU CB C 41.982 0.016 . 226 24 24 LEU CG C 27.276 0.000 . 227 24 24 LEU CD2 C 26.621 0.000 . 228 24 24 LEU N N 120.243 0.039 . 229 25 25 LEU H H 6.645 0.018 . 230 25 25 LEU HA H 3.772 0.000 . 231 25 25 LEU HB2 H 2.517 0.000 . 232 25 25 LEU HB3 H 2.652 0.000 . 233 25 25 LEU C C 176.517 0.000 . 234 25 25 LEU CA C 57.593 0.073 . 235 25 25 LEU CB C 42.559 0.013 . 236 25 25 LEU N N 116.005 0.034 . 237 26 26 SER H H 7.847 0.025 . 238 26 26 SER HA H 4.061 0.000 . 239 26 26 SER C C 177.287 0.000 . 240 26 26 SER CA C 61.413 0.098 . 241 26 26 SER CB C 62.377 0.003 . 242 26 26 SER N N 115.141 0.190 . 243 27 27 LEU H H 7.869 0.019 . 244 27 27 LEU HA H 3.837 0.004 . 245 27 27 LEU HB2 H 1.433 0.004 . 246 27 27 LEU HB3 H 1.853 0.005 . 247 27 27 LEU HG H 1.209 0.000 . 248 27 27 LEU HD1 H 0.646 0.000 . 249 27 27 LEU HD2 H 0.744 0.000 . 250 27 27 LEU C C 179.116 0.000 . 251 27 27 LEU CA C 58.435 0.034 . 252 27 27 LEU CB C 41.586 0.034 . 253 27 27 LEU CG C 26.985 0.000 . 254 27 27 LEU CD1 C 25.440 0.000 . 255 27 27 LEU CD2 C 24.329 0.000 . 256 27 27 LEU N N 122.244 0.064 . 257 28 28 ALA H H 8.002 0.032 . 258 28 28 ALA HA H 3.278 0.004 . 259 28 28 ALA HB H 1.252 0.001 . 260 28 28 ALA C C 179.545 0.000 . 261 28 28 ALA CA C 54.696 0.039 . 262 28 28 ALA CB C 18.423 0.028 . 263 28 28 ALA N N 120.875 0.051 . 264 29 29 HIS H H 8.587 0.016 . 265 29 29 HIS HA H 4.538 0.013 . 266 29 29 HIS HB2 H 3.212 0.000 . 267 29 29 HIS HB3 H 3.147 0.000 . 268 29 29 HIS C C 178.985 0.009 . 269 29 29 HIS CA C 57.620 0.079 . 270 29 29 HIS CB C 28.961 0.035 . 271 29 29 HIS N N 117.818 0.651 . 272 30 30 ARG H H 8.264 0.017 . 273 30 30 ARG HA H 4.111 0.010 . 274 30 30 ARG HB2 H 1.870 0.007 . 275 30 30 ARG HB3 H 1.704 0.005 . 276 30 30 ARG HG3 H 1.581 0.000 . 277 30 30 ARG HD2 H 3.191 0.000 . 278 30 30 ARG C C 176.361 0.002 . 279 30 30 ARG CA C 58.818 0.040 . 280 30 30 ARG CB C 30.001 0.091 . 281 30 30 ARG CG C 28.313 0.000 . 282 30 30 ARG CD C 43.022 0.000 . 283 30 30 ARG N N 118.408 0.072 . 284 31 31 ASN H H 6.906 0.012 . 285 31 31 ASN HA H 4.578 0.008 . 286 31 31 ASN HB2 H 1.479 0.000 . 287 31 31 ASN HB3 H 2.125 0.000 . 288 31 31 ASN C C 172.703 0.006 . 289 31 31 ASN CA C 53.405 0.074 . 290 31 31 ASN CB C 40.339 0.006 . 291 31 31 ASN N N 114.401 0.083 . 292 32 32 ASN H H 7.637 0.012 . 293 32 32 ASN HA H 4.232 0.002 . 294 32 32 ASN HB2 H 2.900 0.000 . 295 32 32 ASN HB3 H 2.627 0.002 . 296 32 32 ASN HD21 H 6.709 0.005 . 297 32 32 ASN HD22 H 7.439 0.007 . 298 32 32 ASN C C 174.118 0.001 . 299 32 32 ASN CA C 54.845 0.053 . 300 32 32 ASN CB C 36.966 0.037 . 301 32 32 ASN N N 114.697 0.029 . 302 32 32 ASN ND2 N 112.385 0.048 . 303 33 33 VAL H H 8.003 0.008 . 304 33 33 VAL HA H 3.508 0.007 . 305 33 33 VAL HB H 1.258 0.001 . 306 33 33 VAL HG1 H 0.179 0.002 . 307 33 33 VAL C C 176.639 0.004 . 308 33 33 VAL CA C 62.163 0.091 . 309 33 33 VAL CB C 31.566 0.044 . 310 33 33 VAL CG1 C 20.627 0.009 . 311 33 33 VAL CG2 C 21.994 0.000 . 312 33 33 VAL N N 119.649 0.068 . 313 34 34 ASP H H 8.469 0.017 . 314 34 34 ASP HA H 4.381 0.004 . 315 34 34 ASP HB2 H 2.738 0.000 . 316 34 34 ASP HB3 H 2.353 0.000 . 317 34 34 ASP C C 172.933 0.022 . 318 34 34 ASP CA C 54.311 0.081 . 319 34 34 ASP CB C 39.063 0.017 . 320 34 34 ASP N N 128.347 0.051 . 321 35 35 LEU H H 7.864 0.009 . 322 35 35 LEU HA H 4.391 0.000 . 323 35 35 LEU C C 174.747 0.000 . 324 35 35 LEU CA C 54.105 0.163 . 325 35 35 LEU N N 127.456 0.056 . 326 49 49 HIS HA H 4.857 0.000 . 327 49 49 HIS HB2 H 3.080 0.000 . 328 49 49 HIS C C 173.176 0.000 . 329 49 49 HIS CA C 55.342 0.000 . 330 49 49 HIS CB C 29.958 0.000 . 331 50 50 VAL H H 9.210 0.008 . 332 50 50 VAL HA H 4.327 0.010 . 333 50 50 VAL HB H 1.771 0.002 . 334 50 50 VAL HG1 H 0.557 0.000 . 335 50 50 VAL HG2 H 0.865 0.000 . 336 50 50 VAL C C 172.122 0.000 . 337 50 50 VAL CA C 59.245 0.051 . 338 50 50 VAL CB C 35.976 0.065 . 339 50 50 VAL CG1 C 21.847 0.000 . 340 50 50 VAL CG2 C 23.176 0.000 . 341 50 50 VAL N N 119.554 0.016 . 342 51 51 ILE H H 8.279 0.018 . 343 51 51 ILE HA H 4.021 0.001 . 344 51 51 ILE HB H 1.740 0.001 . 345 51 51 ILE HG12 H 1.108 0.000 . 346 51 51 ILE HG13 H 0.967 0.004 . 347 51 51 ILE HG2 H 0.662 0.000 . 348 51 51 ILE HD1 H 0.670 0.002 . 349 51 51 ILE C C 175.868 0.080 . 350 51 51 ILE CA C 61.108 0.085 . 351 51 51 ILE CB C 39.340 0.069 . 352 51 51 ILE CG1 C 27.900 0.000 . 353 51 51 ILE CG2 C 17.032 0.000 . 354 51 51 ILE CD1 C 14.884 0.048 . 355 51 51 ILE N N 121.739 0.053 . 356 52 52 ILE H H 8.454 0.012 . 357 52 52 ILE HA H 4.027 0.005 . 358 52 52 ILE HB H 2.526 0.005 . 359 52 52 ILE HG12 H 2.040 0.000 . 360 52 52 ILE HG2 H 1.220 0.000 . 361 52 52 ILE HD1 H 0.553 0.007 . 362 52 52 ILE C C 176.343 0.000 . 363 52 52 ILE CA C 58.856 0.033 . 364 52 52 ILE CB C 35.576 0.089 . 365 52 52 ILE CG1 C 27.540 0.000 . 366 52 52 ILE CG2 C 18.508 0.000 . 367 52 52 ILE CD1 C 9.098 0.090 . 368 52 52 ILE N N 126.048 0.022 . 369 53 53 ASP H H 7.698 0.012 . 370 53 53 ASP C C 176.811 0.000 . 371 53 53 ASP CA C 54.125 0.000 . 372 53 53 ASP CB C 44.609 0.000 . 373 53 53 ASP N N 127.679 0.038 . 374 54 54 PRO HA H 4.188 0.004 . 375 54 54 PRO HB2 H 2.011 0.006 . 376 54 54 PRO HB3 H 2.368 0.002 . 377 54 54 PRO HG2 H 2.106 0.000 . 378 54 54 PRO HD3 H 3.786 0.000 . 379 54 54 PRO C C 178.175 0.000 . 380 54 54 PRO CA C 66.346 0.043 . 381 54 54 PRO CB C 32.210 0.000 . 382 54 54 PRO CG C 27.587 0.000 . 383 54 54 PRO CD C 51.423 0.000 . 384 55 55 SER H H 8.853 0.010 . 385 55 55 SER HA H 4.282 0.001 . 386 55 55 SER HB3 H 3.770 0.000 . 387 55 55 SER C C 174.884 0.010 . 388 55 55 SER CA C 61.090 0.051 . 389 55 55 SER CB C 62.971 0.018 . 390 55 55 SER N N 113.470 0.026 . 391 56 56 TRP H H 8.656 0.015 . 392 56 56 TRP HA H 4.467 0.005 . 393 56 56 TRP HB2 H 3.009 0.000 . 394 56 56 TRP HB3 H 3.341 0.000 . 395 56 56 TRP HD1 H 7.301 0.000 . 396 56 56 TRP HE1 H 10.605 0.015 . 397 56 56 TRP C C 176.386 0.026 . 398 56 56 TRP CA C 58.465 0.047 . 399 56 56 TRP CB C 33.371 0.024 . 400 56 56 TRP N N 120.568 0.030 . 401 56 56 TRP NE1 N 121.969 0.000 . 402 57 57 TYR H H 7.329 0.022 . 403 57 57 TYR HA H 3.716 0.000 . 404 57 57 TYR HB2 H 2.735 0.000 . 405 57 57 TYR HB3 H 3.091 0.000 . 406 57 57 TYR HD1 H 7.319 0.000 . 407 57 57 TYR HD2 H 7.319 0.000 . 408 57 57 TYR HE1 H 7.213 0.000 . 409 57 57 TYR HE2 H 7.213 0.000 . 410 57 57 TYR C C 176.621 0.005 . 411 57 57 TYR CA C 64.137 0.052 . 412 57 57 TYR CB C 38.967 0.049 . 413 57 57 TYR N N 121.686 0.037 . 414 58 58 ASP H H 9.033 0.011 . 415 58 58 ASP HA H 4.390 0.000 . 416 58 58 ASP HB2 H 2.985 0.000 . 417 58 58 ASP HB3 H 2.625 0.000 . 418 58 58 ASP C C 178.509 0.000 . 419 58 58 ASP CA C 57.914 0.009 . 420 58 58 ASP CB C 39.741 0.003 . 421 58 58 ASP N N 119.983 0.048 . 422 59 59 ILE H H 7.894 0.009 . 423 59 59 ILE HA H 3.809 0.013 . 424 59 59 ILE HB H 1.887 0.001 . 425 59 59 ILE HG12 H 1.531 0.000 . 426 59 59 ILE HG2 H 1.109 0.002 . 427 59 59 ILE HD1 H 0.627 0.007 . 428 59 59 ILE C C 178.418 0.008 . 429 59 59 ILE CA C 64.650 0.060 . 430 59 59 ILE CB C 38.514 0.031 . 431 59 59 ILE CG1 C 29.353 0.000 . 432 59 59 ILE CG2 C 18.283 0.028 . 433 59 59 ILE CD1 C 13.382 0.031 . 434 59 59 ILE N N 122.534 0.014 . 435 60 60 VAL H H 8.265 0.016 . 436 60 60 VAL HA H 3.459 0.009 . 437 60 60 VAL HB H 2.081 0.005 . 438 60 60 VAL HG1 H 1.172 0.000 . 439 60 60 VAL HG2 H 0.823 0.000 . 440 60 60 VAL C C 178.294 0.000 . 441 60 60 VAL CA C 67.819 0.047 . 442 60 60 VAL CB C 31.268 0.079 . 443 60 60 VAL CG1 C 26.514 0.000 . 444 60 60 VAL CG2 C 23.111 0.000 . 445 60 60 VAL N N 118.811 0.121 . 446 61 61 GLU H H 8.036 0.019 . 447 61 61 GLU HA H 3.625 0.003 . 448 61 61 GLU HB2 H 1.951 0.000 . 449 61 61 GLU HB3 H 1.647 0.000 . 450 61 61 GLU HG3 H 2.106 0.001 . 451 61 61 GLU C C 177.407 0.000 . 452 61 61 GLU CA C 59.055 0.018 . 453 61 61 GLU CB C 28.425 0.037 . 454 61 61 GLU CG C 36.198 0.000 . 455 61 61 GLU N N 121.332 0.073 . 456 62 62 GLN H H 7.912 0.016 . 457 62 62 GLN HA H 3.734 0.004 . 458 62 62 GLN HB2 H 1.938 0.000 . 459 62 62 GLN HB3 H 1.795 0.000 . 460 62 62 GLN HG2 H 2.185 0.000 . 461 62 62 GLN HG3 H 2.000 0.000 . 462 62 62 GLN HE21 H 7.264 0.014 . 463 62 62 GLN HE22 H 6.594 0.018 . 464 62 62 GLN C C 177.586 0.000 . 465 62 62 GLN CA C 58.476 0.044 . 466 62 62 GLN CB C 28.100 0.056 . 467 62 62 GLN CG C 33.505 0.000 . 468 62 62 GLN N N 117.653 0.213 . 469 62 62 GLN NE2 N 111.062 0.042 . 470 63 63 HIS H H 6.929 0.018 . 471 63 63 HIS HA H 4.438 0.014 . 472 63 63 HIS HB2 H 3.472 0.000 . 473 63 63 HIS C C 177.626 0.000 . 474 63 63 HIS CA C 56.824 0.078 . 475 63 63 HIS CB C 31.805 0.029 . 476 63 63 HIS N N 113.347 0.139 . 477 64 64 ASN H H 7.875 0.018 . 478 64 64 ASN HA H 5.081 0.004 . 479 64 64 ASN HB2 H 2.516 0.000 . 480 64 64 ASN HB3 H 2.810 0.000 . 481 64 64 ASN C C 172.577 0.000 . 482 64 64 ASN CA C 52.317 0.027 . 483 64 64 ASN CB C 40.113 0.011 . 484 64 64 ASN N N 121.506 0.090 . 485 65 65 GLU H H 8.791 0.018 . 486 65 65 GLU HA H 4.132 0.006 . 487 65 65 GLU HB3 H 1.906 0.004 . 488 65 65 GLU HG3 H 2.135 0.012 . 489 65 65 GLU C C 176.297 0.000 . 490 65 65 GLU CA C 57.575 0.053 . 491 65 65 GLU CB C 30.195 0.050 . 492 65 65 GLU CG C 36.042 0.000 . 493 65 65 GLU N N 126.101 0.038 . 494 66 66 ILE H H 8.973 0.007 . 495 66 66 ILE HA H 3.995 0.003 . 496 66 66 ILE HB H 1.707 0.001 . 497 66 66 ILE HG12 H 1.604 0.000 . 498 66 66 ILE HG2 H 0.800 0.000 . 499 66 66 ILE HD1 H 0.644 0.000 . 500 66 66 ILE C C 176.257 0.000 . 501 66 66 ILE CA C 62.046 0.057 . 502 66 66 ILE CB C 37.899 0.025 . 503 66 66 ILE CG1 C 27.796 0.000 . 504 66 66 ILE CG2 C 17.117 0.000 . 505 66 66 ILE CD1 C 14.361 0.000 . 506 66 66 ILE N N 125.274 0.020 . 507 67 67 SER H H 8.585 0.008 . 508 67 67 SER HA H 4.439 0.009 . 509 67 67 SER HB2 H 4.100 0.008 . 510 67 67 SER HB3 H 4.314 0.000 . 511 67 67 SER C C 174.736 0.000 . 512 67 67 SER CA C 58.127 0.071 . 513 67 67 SER CB C 66.057 0.013 . 514 67 67 SER N N 125.487 0.047 . 515 68 68 ASP H H 8.929 0.010 . 516 68 68 ASP HA H 4.309 0.006 . 517 68 68 ASP HB2 H 2.456 0.000 . 518 68 68 ASP HB3 H 2.739 0.000 . 519 68 68 ASP C C 178.298 0.000 . 520 68 68 ASP CA C 57.596 0.000 . 521 68 68 ASP CB C 40.548 0.076 . 522 68 68 ASP N N 122.043 0.045 . 523 69 69 GLU H H 8.852 0.017 . 524 69 69 GLU HA H 3.960 0.004 . 525 69 69 GLU HB2 H 1.912 0.005 . 526 69 69 GLU HB3 H 2.045 0.000 . 527 69 69 GLU HG2 H 2.486 0.002 . 528 69 69 GLU HG3 H 2.269 0.000 . 529 69 69 GLU C C 178.938 0.000 . 530 69 69 GLU CA C 60.728 0.077 . 531 69 69 GLU CB C 29.492 0.063 . 532 69 69 GLU CG C 37.837 0.046 . 533 69 69 GLU N N 118.225 0.026 . 534 70 70 GLU H H 7.923 0.006 . 535 70 70 GLU HA H 3.820 0.000 . 536 70 70 GLU HB2 H 1.893 0.000 . 537 70 70 GLU HB3 H 2.236 0.000 . 538 70 70 GLU HG3 H 2.189 0.000 . 539 70 70 GLU C C 177.857 0.000 . 540 70 70 GLU CA C 59.443 0.057 . 541 70 70 GLU CB C 28.344 0.029 . 542 70 70 GLU CG C 35.743 0.000 . 543 70 70 GLU N N 121.051 0.048 . 544 71 71 ASN H H 7.988 0.023 . 545 71 71 ASN HA H 4.360 0.008 . 546 71 71 ASN HB2 H 2.756 0.000 . 547 71 71 ASN HB3 H 2.831 0.000 . 548 71 71 ASN C C 177.621 0.000 . 549 71 71 ASN CA C 56.919 0.024 . 550 71 71 ASN CB C 38.688 0.029 . 551 71 71 ASN N N 118.461 0.024 . 552 72 72 ASP H H 8.129 0.009 . 553 72 72 ASP HA H 4.249 0.004 . 554 72 72 ASP HB2 H 2.714 0.000 . 555 72 72 ASP HB3 H 2.481 0.000 . 556 72 72 ASP C C 178.772 0.000 . 557 72 72 ASP CA C 57.507 0.003 . 558 72 72 ASP CB C 40.932 0.041 . 559 72 72 ASP N N 118.807 0.040 . 560 73 73 MET H H 7.523 0.010 . 561 73 73 MET HA H 4.415 0.004 . 562 73 73 MET HB2 H 2.361 0.000 . 563 73 73 MET C C 180.694 0.000 . 564 73 73 MET CA C 56.144 0.070 . 565 73 73 MET CB C 34.126 0.040 . 566 73 73 MET N N 117.610 0.029 . 567 74 74 LEU H H 8.850 0.000 . 568 74 74 LEU HA H 3.768 0.000 . 569 74 74 LEU HB2 H 1.377 0.006 . 570 74 74 LEU HB3 H 1.973 0.013 . 571 74 74 LEU HG H 1.680 0.000 . 572 74 74 LEU HD1 H 0.872 0.000 . 573 74 74 LEU HD2 H 0.529 0.003 . 574 74 74 LEU C C 178.471 0.000 . 575 74 74 LEU CA C 57.865 0.060 . 576 74 74 LEU CB C 41.013 0.049 . 577 74 74 LEU CG C 27.016 0.000 . 578 74 74 LEU CD1 C 25.875 0.000 . 579 74 74 LEU CD2 C 22.788 0.032 . 580 74 74 LEU N N 123.258 0.013 . 581 75 75 ASP H H 7.439 0.016 . 582 75 75 ASP HA H 4.320 0.004 . 583 75 75 ASP HB2 H 2.484 0.000 . 584 75 75 ASP HB3 H 2.698 0.000 . 585 75 75 ASP C C 177.521 0.000 . 586 75 75 ASP CA C 57.000 0.046 . 587 75 75 ASP CB C 41.163 0.000 . 588 75 75 ASP N N 115.491 0.046 . 589 76 76 LEU H H 7.039 0.017 . 590 76 76 LEU HA H 4.280 0.004 . 591 76 76 LEU HB2 H 1.584 0.006 . 592 76 76 LEU HB3 H 1.707 0.017 . 593 76 76 LEU HD1 H 0.736 0.001 . 594 76 76 LEU HD2 H 0.830 0.000 . 595 76 76 LEU C C 177.224 0.000 . 596 76 76 LEU CA C 54.067 0.013 . 597 76 76 LEU CB C 42.211 0.000 . 598 76 76 LEU CG C 26.643 0.000 . 599 76 76 LEU CD1 C 22.511 0.045 . 600 76 76 LEU CD2 C 25.519 0.000 . 601 76 76 LEU N N 116.660 0.054 . 602 77 77 ALA H H 7.736 0.017 . 603 77 77 ALA HA H 4.074 0.007 . 604 77 77 ALA HB H 0.958 0.003 . 605 77 77 ALA C C 177.216 0.007 . 606 77 77 ALA CA C 52.304 0.021 . 607 77 77 ALA CB C 18.204 0.050 . 608 77 77 ALA N N 123.914 0.029 . 609 78 78 PHE H H 8.310 0.007 . 610 78 78 PHE HA H 4.415 0.000 . 611 78 78 PHE HB3 H 2.929 0.000 . 612 78 78 PHE HD1 H 7.146 0.000 . 613 78 78 PHE HD2 H 7.146 0.000 . 614 78 78 PHE C C 176.460 0.010 . 615 78 78 PHE CA C 57.752 0.069 . 616 78 78 PHE CB C 39.221 0.037 . 617 78 78 PHE N N 122.688 0.026 . 618 79 79 GLY H H 8.383 0.008 . 619 79 79 GLY HA2 H 3.468 0.009 . 620 79 79 GLY HA3 H 3.653 0.011 . 621 79 79 GLY C C 174.510 0.014 . 622 79 79 GLY CA C 46.279 0.098 . 623 79 79 GLY N N 112.822 0.019 . 624 80 80 LEU H H 6.978 0.013 . 625 80 80 LEU HA H 3.754 0.008 . 626 80 80 LEU HB2 H 1.390 0.000 . 627 80 80 LEU HB3 H 1.483 0.002 . 628 80 80 LEU HG H 0.870 0.000 . 629 80 80 LEU HD1 H 0.809 0.000 . 630 80 80 LEU C C 176.528 0.004 . 631 80 80 LEU CA C 56.497 0.073 . 632 80 80 LEU CB C 42.808 0.018 . 633 80 80 LEU CG C 26.323 0.000 . 634 80 80 LEU CD1 C 23.350 0.000 . 635 80 80 LEU CD2 C 24.898 0.000 . 636 80 80 LEU N N 118.988 0.056 . 637 81 81 THR H H 9.176 0.011 . 638 81 81 THR HA H 4.857 0.004 . 639 81 81 THR HB H 4.375 0.008 . 640 81 81 THR HG2 H 1.208 0.000 . 641 81 81 THR C C 175.739 0.003 . 642 81 81 THR CA C 60.194 0.060 . 643 81 81 THR CB C 73.868 0.058 . 644 81 81 THR CG2 C 21.994 0.000 . 645 81 81 THR N N 118.057 0.042 . 646 82 82 ASP H H 8.679 0.008 . 647 82 82 ASP HA H 4.379 0.008 . 648 82 82 ASP HB2 H 2.544 0.000 . 649 82 82 ASP HB3 H 2.626 0.000 . 650 82 82 ASP C C 176.700 0.007 . 651 82 82 ASP CA C 55.835 0.037 . 652 82 82 ASP CB C 40.675 0.011 . 653 82 82 ASP N N 118.080 0.125 . 654 83 83 THR H H 7.893 0.011 . 655 83 83 THR HA H 4.253 0.009 . 656 83 83 THR HB H 4.532 0.002 . 657 83 83 THR HG2 H 0.570 0.002 . 658 83 83 THR C C 174.494 0.001 . 659 83 83 THR CA C 59.749 0.105 . 660 83 83 THR CB C 66.801 0.040 . 661 83 83 THR CG2 C 21.176 0.039 . 662 83 83 THR N N 107.059 0.024 . 663 84 84 SER H H 6.993 0.022 . 664 84 84 SER HA H 5.080 0.002 . 665 84 84 SER HB2 H 4.115 0.004 . 666 84 84 SER HB3 H 3.831 0.000 . 667 84 84 SER C C 173.561 0.008 . 668 84 84 SER CA C 61.844 0.077 . 669 84 84 SER CB C 64.933 0.011 . 670 84 84 SER N N 121.526 0.028 . 671 85 85 ARG H H 9.358 0.012 . 672 85 85 ARG HA H 4.809 0.004 . 673 85 85 ARG HB2 H 1.909 0.000 . 674 85 85 ARG HG3 H 1.264 0.000 . 675 85 85 ARG C C 175.213 0.011 . 676 85 85 ARG CA C 52.209 0.012 . 677 85 85 ARG CB C 35.685 0.027 . 678 85 85 ARG N N 118.632 0.018 . 679 86 86 LEU H H 9.122 0.007 . 680 86 86 LEU N N 120.203 0.034 . 681 89 89 GLN HA H 4.188 0.003 . 682 89 89 GLN HB3 H 2.197 0.000 . 683 89 89 GLN HG3 H 2.672 0.000 . 684 89 89 GLN C C 173.992 0.000 . 685 89 89 GLN CA C 53.850 0.000 . 686 89 89 GLN CB C 29.721 0.000 . 687 90 90 ILE H H 6.736 0.017 . 688 90 90 ILE HA H 3.787 0.011 . 689 90 90 ILE HB H 1.826 0.001 . 690 90 90 ILE HG12 H 1.116 0.000 . 691 90 90 ILE HG13 H 1.209 0.000 . 692 90 90 ILE HG2 H 0.484 0.001 . 693 90 90 ILE HD1 H 0.467 0.010 . 694 90 90 ILE C C 173.762 0.008 . 695 90 90 ILE CA C 58.765 0.075 . 696 90 90 ILE CB C 37.268 0.040 . 697 90 90 ILE CG1 C 26.068 0.000 . 698 90 90 ILE CG2 C 16.954 0.010 . 699 90 90 ILE CD1 C 11.389 0.047 . 700 90 90 ILE N N 117.060 0.042 . 701 91 91 ILE H H 8.157 0.016 . 702 91 91 ILE HA H 3.895 0.007 . 703 91 91 ILE HB H 1.934 0.006 . 704 91 91 ILE HG12 H 1.396 0.003 . 705 91 91 ILE HG13 H 1.100 0.005 . 706 91 91 ILE HD1 H 0.682 0.008 . 707 91 91 ILE C C 175.955 0.014 . 708 91 91 ILE CA C 60.160 0.080 . 709 91 91 ILE CB C 37.104 0.055 . 710 91 91 ILE CG1 C 27.893 0.039 . 711 91 91 ILE CG2 C 17.442 0.000 . 712 91 91 ILE CD1 C 11.976 0.030 . 713 91 91 ILE N N 128.173 0.043 . 714 92 92 LEU H H 8.979 0.012 . 715 92 92 LEU HA H 4.105 0.004 . 716 92 92 LEU HB3 H 2.038 0.004 . 717 92 92 LEU HG H 1.680 0.000 . 718 92 92 LEU HD1 H 0.488 0.009 . 719 92 92 LEU HD2 H 0.691 0.000 . 720 92 92 LEU C C 174.391 0.014 . 721 92 92 LEU CA C 54.805 0.060 . 722 92 92 LEU CB C 40.594 0.038 . 723 92 92 LEU CG C 28.120 0.000 . 724 92 92 LEU CD1 C 23.077 0.038 . 725 92 92 LEU CD2 C 26.206 0.000 . 726 92 92 LEU N N 127.403 0.038 . 727 93 93 THR H H 6.270 0.017 . 728 93 93 THR HA H 4.760 0.005 . 729 93 93 THR HB H 4.538 0.009 . 730 93 93 THR HG2 H 1.075 0.002 . 731 93 93 THR C C 176.119 0.005 . 732 93 93 THR CA C 59.059 0.080 . 733 93 93 THR CB C 72.517 0.019 . 734 93 93 THR CG2 C 21.948 0.050 . 735 93 93 THR N N 110.385 0.066 . 736 94 94 LYS H H 9.071 0.011 . 737 94 94 LYS HA H 3.684 0.004 . 738 94 94 LYS HB2 H 1.831 0.002 . 739 94 94 LYS HB3 H 1.739 0.011 . 740 94 94 LYS HG2 H 1.250 0.000 . 741 94 94 LYS HG3 H 1.384 0.000 . 742 94 94 LYS HD3 H 1.585 0.000 . 743 94 94 LYS HE3 H 2.909 0.017 . 744 94 94 LYS C C 177.634 0.009 . 745 94 94 LYS CA C 59.586 0.053 . 746 94 94 LYS CB C 31.690 0.086 . 747 94 94 LYS CG C 24.201 0.000 . 748 94 94 LYS CD C 29.329 0.000 . 749 94 94 LYS CE C 42.142 0.000 . 750 94 94 LYS N N 120.484 0.026 . 751 95 95 GLU H H 8.422 0.008 . 752 95 95 GLU HA H 3.960 0.008 . 753 95 95 GLU HB2 H 1.171 0.013 . 754 95 95 GLU HB3 H 1.677 0.002 . 755 95 95 GLU HG2 H 2.246 0.000 . 756 95 95 GLU HG3 H 2.095 0.000 . 757 95 95 GLU C C 176.639 0.009 . 758 95 95 GLU CA C 59.480 0.074 . 759 95 95 GLU CB C 28.224 0.036 . 760 95 95 GLU CG C 37.469 0.000 . 761 95 95 GLU N N 118.365 0.082 . 762 96 96 LEU H H 7.727 0.019 . 763 96 96 LEU HA H 4.453 0.002 . 764 96 96 LEU HB2 H 1.647 0.001 . 765 96 96 LEU HB3 H 1.347 0.001 . 766 96 96 LEU HG H 1.491 0.000 . 767 96 96 LEU HD1 H 0.822 0.000 . 768 96 96 LEU C C 174.106 0.015 . 769 96 96 LEU CA C 53.499 0.032 . 770 96 96 LEU CB C 40.899 0.089 . 771 96 96 LEU CG C 28.340 0.000 . 772 96 96 LEU CD1 C 25.231 0.000 . 773 96 96 LEU CD2 C 26.185 0.000 . 774 96 96 LEU N N 116.407 0.081 . 775 97 97 ASP H H 7.046 0.008 . 776 97 97 ASP HA H 4.012 0.021 . 777 97 97 ASP HB2 H 2.697 0.000 . 778 97 97 ASP HB3 H 2.748 0.000 . 779 97 97 ASP C C 175.803 0.002 . 780 97 97 ASP CA C 56.511 0.041 . 781 97 97 ASP CB C 41.691 0.081 . 782 97 97 ASP N N 116.722 0.055 . 783 98 98 GLY H H 8.957 0.015 . 784 98 98 GLY HA2 H 3.377 0.001 . 785 98 98 GLY HA3 H 4.440 0.009 . 786 98 98 GLY C C 173.481 0.018 . 787 98 98 GLY CA C 44.602 0.076 . 788 98 98 GLY N N 117.545 0.020 . 789 99 99 LEU H H 7.239 0.015 . 790 99 99 LEU C C 173.036 0.027 . 791 99 99 LEU CA C 55.737 0.059 . 792 99 99 LEU CB C 42.087 0.073 . 793 99 99 LEU CG C 25.861 0.000 . 794 99 99 LEU CD2 C 24.909 0.000 . 795 99 99 LEU N N 122.555 0.027 . 796 100 100 CYS H H 5.355 0.018 . 797 100 100 CYS HA H 5.219 0.005 . 798 100 100 CYS HB3 H 2.976 0.000 . 799 100 100 CYS C C 172.184 0.000 . 800 100 100 CYS CA C 54.042 0.017 . 801 100 100 CYS CB C 45.330 0.006 . 802 100 100 CYS N N 121.421 0.062 . 803 101 101 VAL H H 8.691 0.018 . 804 101 101 VAL HA H 4.435 0.004 . 805 101 101 VAL HB H 1.511 0.007 . 806 101 101 VAL HG1 H 0.548 0.000 . 807 101 101 VAL HG2 H 0.244 0.004 . 808 101 101 VAL C C 172.314 0.017 . 809 101 101 VAL CA C 59.936 0.061 . 810 101 101 VAL CB C 34.396 0.077 . 811 101 101 VAL CG1 C 22.071 0.000 . 812 101 101 VAL CG2 C 20.410 0.043 . 813 101 101 VAL N N 121.510 0.048 . 814 102 102 ILE H H 9.582 0.016 . 815 102 102 ILE HA H 4.505 0.006 . 816 102 102 ILE HB H 1.688 0.001 . 817 102 102 ILE HG12 H 0.983 0.000 . 818 102 102 ILE HG13 H 1.329 0.000 . 819 102 102 ILE HG2 H 0.712 0.003 . 820 102 102 ILE HD1 H 0.781 0.001 . 821 102 102 ILE C C 175.584 0.000 . 822 102 102 ILE CA C 60.603 0.088 . 823 102 102 ILE CB C 40.383 0.041 . 824 102 102 ILE CG1 C 29.792 0.000 . 825 102 102 ILE CG2 C 18.757 0.032 . 826 102 102 ILE CD1 C 14.831 0.049 . 827 102 102 ILE N N 126.427 0.049 . 828 103 103 LEU H H 8.321 0.015 . 829 103 103 LEU HA H 4.665 0.000 . 830 103 103 LEU C C 174.725 0.000 . 831 103 103 LEU CA C 52.048 0.000 . 832 103 103 LEU CB C 40.970 0.000 . 833 103 103 LEU N N 127.589 0.024 . 834 104 104 PRO HA H 4.306 0.005 . 835 104 104 PRO HB2 H 1.956 0.015 . 836 104 104 PRO HB3 H 2.041 0.012 . 837 104 104 PRO HG2 H 1.678 0.000 . 838 104 104 PRO HG3 H 1.203 0.000 . 839 104 104 PRO HD3 H 3.694 0.000 . 840 104 104 PRO C C 176.389 0.000 . 841 104 104 PRO CA C 62.963 0.023 . 842 104 104 PRO CB C 32.265 0.000 . 843 104 104 PRO CG C 27.394 0.000 . 844 104 104 PRO CD C 51.239 0.000 . 845 105 105 THR H H 8.108 0.014 . 846 105 105 THR HA H 4.139 0.007 . 847 105 105 THR HB H 4.105 0.000 . 848 105 105 THR HG2 H 1.166 0.001 . 849 105 105 THR C C 174.080 0.014 . 850 105 105 THR CA C 62.593 0.045 . 851 105 105 THR CB C 69.871 0.006 . 852 105 105 THR CG2 C 21.799 0.020 . 853 105 105 THR N N 113.257 0.102 . 854 106 106 GLU H H 8.291 0.009 . 855 106 106 GLU HA H 4.352 0.003 . 856 106 106 GLU HB2 H 1.716 0.010 . 857 106 106 GLU HB3 H 1.892 0.005 . 858 106 106 GLU HG3 H 2.067 0.000 . 859 106 106 GLU C C 176.012 0.022 . 860 106 106 GLU CA C 56.393 0.050 . 861 106 106 GLU CB C 31.113 0.003 . 862 106 106 GLU CG C 36.374 0.000 . 863 106 106 GLU N N 122.035 0.088 . 864 107 107 THR H H 8.308 0.009 . 865 107 107 THR HA H 4.240 0.018 . 866 107 107 THR HB H 4.094 0.012 . 867 107 107 THR HG2 H 0.962 0.000 . 868 107 107 THR C C 174.345 0.009 . 869 107 107 THR CA C 61.839 0.096 . 870 107 107 THR CB C 70.027 0.040 . 871 107 107 THR CG2 C 21.738 0.000 . 872 107 107 THR N N 115.185 0.027 . 873 108 108 ARG H H 8.289 0.007 . 874 108 108 ARG HA H 4.133 0.009 . 875 108 108 ARG HB2 H 1.644 0.000 . 876 108 108 ARG HB3 H 1.533 0.000 . 877 108 108 ARG HG3 H 1.399 0.000 . 878 108 108 ARG HD2 H 3.018 0.000 . 879 108 108 ARG C C 175.543 0.007 . 880 108 108 ARG CA C 56.088 0.079 . 881 108 108 ARG CB C 30.906 0.065 . 882 108 108 ARG CG C 26.976 0.000 . 883 108 108 ARG CD C 43.378 0.000 . 884 108 108 ARG N N 122.789 0.046 . 885 109 109 ASN H H 8.365 0.006 . 886 109 109 ASN HA H 4.579 0.003 . 887 109 109 ASN HB2 H 2.604 0.000 . 888 109 109 ASN HB3 H 2.726 0.000 . 889 109 109 ASN C C 175.106 0.000 . 890 109 109 ASN CA C 53.134 0.073 . 891 109 109 ASN CB C 38.735 0.005 . 892 109 109 ASN N N 120.177 0.133 . 893 110 110 ILE H H 7.983 0.011 . 894 110 110 ILE HA H 4.070 0.007 . 895 110 110 ILE HB H 1.756 0.007 . 896 110 110 ILE HG12 H 1.277 0.000 . 897 110 110 ILE HG2 H 0.724 0.003 . 898 110 110 ILE C C 175.914 0.007 . 899 110 110 ILE CA C 61.340 0.065 . 900 110 110 ILE CB C 38.861 0.044 . 901 110 110 ILE CG1 C 27.194 0.000 . 902 110 110 ILE CG2 C 17.623 0.048 . 903 110 110 ILE CD1 C 13.251 0.000 . 904 110 110 ILE N N 120.936 0.032 . 905 111 111 SER H H 8.176 0.012 . 906 111 111 SER HA H 4.340 0.002 . 907 111 111 SER HB3 H 3.681 0.002 . 908 111 111 SER C C 173.977 0.001 . 909 111 111 SER CA C 58.315 0.000 . 910 111 111 SER CB C 63.845 0.000 . 911 111 111 SER N N 118.751 0.076 . 912 112 112 PHE H H 8.118 0.008 . 913 112 112 PHE HA H 4.555 0.002 . 914 112 112 PHE HB2 H 3.022 0.000 . 915 112 112 PHE HB3 H 2.940 0.000 . 916 112 112 PHE HD1 H 7.232 0.000 . 917 112 112 PHE HD2 H 7.232 0.000 . 918 112 112 PHE HE1 H 7.137 0.000 . 919 112 112 PHE HE2 H 7.137 0.000 . 920 112 112 PHE C C 175.282 0.002 . 921 112 112 PHE CA C 57.743 0.060 . 922 112 112 PHE CB C 39.708 0.066 . 923 112 112 PHE N N 122.536 0.024 . 924 113 113 VAL H H 7.907 0.003 . 925 113 113 VAL HA H 3.922 0.004 . 926 113 113 VAL HB H 1.878 0.000 . 927 113 113 VAL HG2 H 0.799 0.000 . 928 113 113 VAL C C 175.447 0.017 . 929 113 113 VAL CA C 62.237 0.047 . 930 113 113 VAL CB C 32.899 0.048 . 931 113 113 VAL CG2 C 20.965 0.000 . 932 113 113 VAL N N 122.561 0.038 . 933 114 114 LYS H H 8.283 0.009 . 934 114 114 LYS HA H 4.208 0.003 . 935 114 114 LYS HB3 H 1.712 0.000 . 936 114 114 LYS C C 176.039 0.001 . 937 114 114 LYS CA C 56.316 0.055 . 938 114 114 LYS CB C 33.152 0.030 . 939 114 114 LYS N N 125.629 0.150 . 940 115 115 ASN H H 8.452 0.007 . 941 115 115 ASN HA H 4.672 0.000 . 942 115 115 ASN HB2 H 2.703 0.000 . 943 115 115 ASN HB3 H 2.765 0.000 . 944 115 115 ASN HD21 H 7.540 0.008 . 945 115 115 ASN HD22 H 6.816 0.009 . 946 115 115 ASN C C 174.230 0.002 . 947 115 115 ASN CA C 53.356 0.035 . 948 115 115 ASN CB C 39.079 0.039 . 949 115 115 ASN N N 121.240 0.024 . 950 115 115 ASN ND2 N 112.801 0.031 . 951 116 116 SER H H 7.838 0.009 . 952 116 116 SER HA H 4.158 0.000 . 953 116 116 SER C C 178.511 0.000 . 954 116 116 SER CA C 60.123 0.000 . 955 116 116 SER CB C 64.807 0.000 . 956 116 116 SER N N 121.260 0.009 . stop_ save_