data_19830 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and biochemical characterization of Jaburetox ; _BMRB_accession_number 19830 _BMRB_flat_file_name bmr19830.str _Entry_type original _Submission_date 2014-03-04 _Accession_date 2014-03-04 _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 Dobrovolska Olena . . 2 Lopez Fernanda . . 3 Ciurli Stefano . . 4 Zambelli Barbara . . 5 Carlini Celia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "13C chemical shifts" 297 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-20 original author . stop_ _Original_release_date 2015-01-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, 15N resonance assignments of reduced Jaburetox' _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 Dobrovolska Olena . . 2 Lopez Fernanda . . 3 Zambelli Barbara . . 4 Carlini Celia . . 5 Ciurli Stefano . . stop_ _Journal_abbreviation FEBS _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 'reduced Jaburetox' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Jaburetox $Jbtx 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_Jbtx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Jbtx _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MGPVNEANCKAAMEIVCRRE FGHKEEEDASEGVTTGDPDC PFTKAIPREEYANKYGPTIG DKIRLGDTDLIAEIEKDFAL YGDESVFGGGKVI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 PRO 4 4 VAL 5 5 ASN 6 6 GLU 7 7 ALA 8 8 ASN 9 9 CYS 10 10 LYS 11 11 ALA 12 12 ALA 13 13 MET 14 14 GLU 15 15 ILE 16 16 VAL 17 17 CYS 18 18 ARG 19 19 ARG 20 20 GLU 21 21 PHE 22 22 GLY 23 23 HIS 24 24 LYS 25 25 GLU 26 26 GLU 27 27 GLU 28 28 ASP 29 29 ALA 30 30 SER 31 31 GLU 32 32 GLY 33 33 VAL 34 34 THR 35 35 THR 36 36 GLY 37 37 ASP 38 38 PRO 39 39 ASP 40 40 CYS 41 41 PRO 42 42 PHE 43 43 THR 44 44 LYS 45 45 ALA 46 46 ILE 47 47 PRO 48 48 ARG 49 49 GLU 50 50 GLU 51 51 TYR 52 52 ALA 53 53 ASN 54 54 LYS 55 55 TYR 56 56 GLY 57 57 PRO 58 58 THR 59 59 ILE 60 60 GLY 61 61 ASP 62 62 LYS 63 63 ILE 64 64 ARG 65 65 LEU 66 66 GLY 67 67 ASP 68 68 THR 69 69 ASP 70 70 LEU 71 71 ILE 72 72 ALA 73 73 GLU 74 74 ILE 75 75 GLU 76 76 LYS 77 77 ASP 78 78 PHE 79 79 ALA 80 80 LEU 81 81 TYR 82 82 GLY 83 83 ASP 84 84 GLU 85 85 SER 86 86 VAL 87 87 PHE 88 88 GLY 89 89 GLY 90 90 GLY 91 91 LYS 92 92 VAL 93 93 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 2MM8 "Structural And Biochemical Characterization Of Jaburetox" 100.00 99 100.00 100.00 3.71e-60 GB AAN08919 "urease JBURE-II [Canavalia ensiformis]" 98.92 725 98.91 100.00 3.14e-54 GB ACL14297 "urease JBURE-IIB [Canavalia ensiformis]" 98.92 840 100.00 100.00 4.95e-55 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 _Details $Jbtx 'jack bean' 3823 Eukaryota Viridiplantae Canavalia ensiformis JBURE-II 'Cloning was based in a fragment of the gene JBURE-II (Genbank Accession number AF468788)' 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 $Jbtx 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-23a 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 $Jbtx 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' TCEP 1 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 6.5 . 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 water C 13 'methyl carbons' ppm 4.73 internal indirect . . . 0.2514 water H 1 protons ppm 4.73 internal direct . . . 1.0000 water N 15 nitrogen ppm 4.73 internal indirect . . . 0.101 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 HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' 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 Jaburetox _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 4 4 VAL H H 8.194 0.020 1 2 4 4 VAL HA H 3.966 0.020 1 3 4 4 VAL HB H 1.942 0.020 1 4 4 4 VAL HG1 H 0.833 0.020 2 5 4 4 VAL HG2 H 0.627 0.020 2 6 4 4 VAL C C 173.253 0.3 1 7 4 4 VAL CA C 59.643 0.3 1 8 4 4 VAL CB C 29.568 0.3 1 9 4 4 VAL CG1 C 17.920 0.3 1 10 4 4 VAL CG2 C 17.384 0.3 1 11 4 4 VAL N N 120.310 0.3 1 12 5 5 ASN H H 8.431 0.020 1 13 5 5 ASN HA H 4.611 0.020 1 14 5 5 ASN HB2 H 2.766 0.020 2 15 5 5 ASN HB3 H 2.697 0.020 2 16 5 5 ASN C C 172.528 0.3 1 17 5 5 ASN CA C 50.369 0.3 1 18 5 5 ASN CB C 35.835 0.3 1 19 5 5 ASN N N 122.244 0.3 1 20 6 6 GLU H H 8.386 0.020 1 21 6 6 GLU HA H 4.132 0.020 1 22 6 6 GLU HB2 H 1.941 0.020 2 23 6 6 GLU HB3 H 1.832 0.020 2 24 6 6 GLU CA C 54.181 0.3 1 25 6 6 GLU CB C 27.142 0.3 1 26 6 6 GLU N N 122.100 0.3 1 27 7 7 ALA H H 8.223 0.020 1 28 7 7 ALA HA H 4.131 0.020 1 29 7 7 ALA HB H 1.284 0.020 1 30 7 7 ALA C C 175.193 0.3 1 31 7 7 ALA CA C 50.037 0.3 1 32 7 7 ALA CB C 15.925 0.3 1 33 7 7 ALA N N 123.889 0.3 1 34 8 8 ASN H H 8.229 0.020 1 35 8 8 ASN HA H 4.569 0.020 1 36 8 8 ASN HB2 H 2.760 0.020 2 37 8 8 ASN HB3 H 2.677 0.020 2 38 8 8 ASN C C 172.677 0.3 1 39 8 8 ASN CA C 50.394 0.3 1 40 8 8 ASN CB C 35.369 0.3 1 41 8 8 ASN N N 116.986 0.3 1 42 9 9 CYS H H 8.081 0.020 1 43 9 9 CYS HA H 4.352 0.020 1 44 9 9 CYS HB2 H 2.825 0.020 1 45 9 9 CYS HB3 H 2.825 0.020 1 46 9 9 CYS C C 172.102 0.3 1 47 9 9 CYS CA C 55.901 0.3 1 48 9 9 CYS CB C 24.285 0.3 1 49 9 9 CYS N N 119.166 0.3 1 50 10 10 LYS H H 8.255 0.020 1 51 10 10 LYS HA H 4.127 0.020 1 52 10 10 LYS HB2 H 1.723 0.020 2 53 10 10 LYS HB3 H 1.688 0.020 2 54 10 10 LYS HG2 H 1.306 0.020 2 55 10 10 LYS HG3 H 1.244 0.020 2 56 10 10 LYS HD2 H 1.581 0.020 2 57 10 10 LYS HD3 H 1.541 0.020 2 58 10 10 LYS HE2 H 2.890 0.020 2 59 10 10 LYS HE3 H 2.846 0.020 2 60 10 10 LYS C C 173.539 0.3 1 61 10 10 LYS CA C 54.113 0.3 1 62 10 10 LYS CB C 29.552 0.3 1 63 10 10 LYS CG C 21.455 0.3 1 64 10 10 LYS CD C 26.121 0.3 1 65 10 10 LYS CE C 39.292 0.3 1 66 10 10 LYS N N 123.406 0.3 1 67 11 11 ALA H H 8.125 0.020 1 68 11 11 ALA HA H 4.131 0.020 1 69 11 11 ALA HB H 1.241 0.020 1 70 11 11 ALA C C 174.985 0.3 1 71 11 11 ALA CA C 50.026 0.3 1 72 11 11 ALA CB C 15.999 0.3 1 73 11 11 ALA N N 124.353 0.3 1 74 12 12 ALA H H 8.069 0.020 1 75 12 12 ALA HA H 4.130 0.020 1 76 12 12 ALA HB H 1.285 0.020 1 77 12 12 ALA C C 175.268 0.3 1 78 12 12 ALA CA C 49.842 0.3 1 79 12 12 ALA CB C 16.014 0.3 1 80 12 12 ALA N N 122.506 0.3 1 81 13 13 MET H H 8.081 0.020 1 82 13 13 MET HA H 4.319 0.020 1 83 13 13 MET HB2 H 1.937 0.020 1 84 13 13 MET HB3 H 1.937 0.020 1 85 13 13 MET HG2 H 2.521 0.020 2 86 13 13 MET HG3 H 2.452 0.020 2 87 13 13 MET C C 173.552 0.3 1 88 13 13 MET CA C 52.812 0.3 1 89 13 13 MET CB C 29.946 0.3 1 90 13 13 MET CG C 28.450 0.3 1 91 13 13 MET N N 118.691 0.3 1 92 14 14 GLU H H 8.214 0.020 1 93 14 14 GLU HA H 4.130 0.020 1 94 14 14 GLU HB2 H 1.887 0.020 2 95 14 14 GLU HB3 H 1.749 0.020 2 96 14 14 GLU HG2 H 2.112 0.020 2 97 14 14 GLU HG3 H 2.029 0.020 2 98 14 14 GLU C C 173.689 0.3 1 99 14 14 GLU CA C 53.841 0.3 1 100 14 14 GLU CB C 27.131 0.3 1 101 14 14 GLU CG C 33.337 0.3 1 102 14 14 GLU N N 121.648 0.3 1 103 15 15 ILE H H 8.019 0.020 1 104 15 15 ILE HA H 4.016 0.020 1 105 15 15 ILE HB H 1.767 0.020 1 106 15 15 ILE HG12 H 1.375 0.020 1 107 15 15 ILE HG13 H 1.375 0.020 1 108 15 15 ILE HG2 H 0.776 0.020 1 109 15 15 ILE HD1 H 0.728 0.020 1 110 15 15 ILE C C 173.683 0.3 1 111 15 15 ILE CA C 58.643 0.3 1 112 15 15 ILE CB C 35.372 0.3 1 113 15 15 ILE CG1 C 24.438 0.3 1 114 15 15 ILE CG2 C 14.314 0.3 1 115 15 15 ILE CD1 C 9.572 0.3 1 116 15 15 ILE N N 121.890 0.3 1 117 16 16 VAL H H 8.041 0.020 1 118 16 16 VAL HA H 3.967 0.020 1 119 16 16 VAL HB H 1.942 0.020 1 120 16 16 VAL HG1 H 0.757 0.020 2 121 16 16 VAL HG2 H 0.672 0.020 2 122 16 16 VAL C C 174.977 0.3 1 123 16 16 VAL CA C 59.701 0.3 1 124 16 16 VAL CB C 29.555 0.3 1 125 16 16 VAL CG1 C 17.916 0.3 1 126 16 16 VAL CG2 C 17.364 0.3 1 127 16 16 VAL N N 124.065 0.3 1 128 17 17 CYS H H 8.333 0.020 1 129 17 17 CYS HA H 4.349 0.020 1 130 17 17 CYS HB2 H 2.810 0.020 2 131 17 17 CYS HB3 H 2.775 0.020 2 132 17 17 CYS C C 171.673 0.3 1 133 17 17 CYS CA C 55.797 0.3 1 134 17 17 CYS CB C 24.465 0.3 1 135 17 17 CYS N N 123.041 0.3 1 136 18 18 ARG H H 8.319 0.020 1 137 18 18 ARG HA H 4.185 0.020 1 138 18 18 ARG HB2 H 1.743 0.020 2 139 18 18 ARG HB3 H 1.655 0.020 2 140 18 18 ARG HG2 H 1.531 0.020 2 141 18 18 ARG HG3 H 1.484 0.020 2 142 18 18 ARG HD2 H 3.075 0.020 2 143 18 18 ARG HD3 H 3.036 0.020 2 144 18 18 ARG C C 173.402 0.3 1 145 18 18 ARG CA C 53.483 0.3 1 146 18 18 ARG CB C 27.621 0.3 1 147 18 18 ARG CG C 23.894 0.3 1 148 18 18 ARG CD C 40.166 0.3 1 149 18 18 ARG N N 123.944 0.3 1 150 19 19 ARG H H 8.273 0.020 1 151 19 19 ARG HA H 4.184 0.020 1 152 19 19 ARG HB2 H 1.613 0.020 1 153 19 19 ARG HB3 H 1.613 0.020 1 154 19 19 ARG C C 174.255 0.3 1 155 19 19 ARG CA C 53.480 0.3 1 156 19 19 ARG CB C 27.678 0.3 1 157 19 19 ARG CG C 23.808 0.3 1 158 19 19 ARG N N 122.723 0.3 1 159 20 20 GLU H H 8.378 0.020 1 160 20 20 GLU HA H 4.129 0.020 1 161 20 20 GLU HB2 H 1.819 0.020 2 162 20 20 GLU HB3 H 1.711 0.020 2 163 20 20 GLU CA C 53.557 0.3 1 164 20 20 GLU CB C 27.207 0.3 1 165 20 20 GLU N N 121.908 0.3 1 166 21 21 PHE H H 8.213 0.020 1 167 21 21 PHE HA H 4.461 0.020 1 168 21 21 PHE HB2 H 3.036 0.020 2 169 21 21 PHE HB3 H 2.872 0.020 2 170 21 21 PHE C C 173.539 0.3 1 171 21 21 PHE CA C 54.905 0.3 1 172 21 21 PHE CB C 36.337 0.3 1 173 21 21 PHE N N 120.890 0.3 1 174 22 22 GLY H H 8.278 0.020 1 175 22 22 GLY HA2 H 3.801 0.020 2 176 22 22 GLY HA3 H 3.745 0.020 2 177 22 22 GLY C C 170.951 0.3 1 178 22 22 GLY CA C 42.457 0.3 1 179 22 22 GLY N N 110.232 0.3 1 180 23 23 HIS H H 8.142 0.020 1 181 23 23 HIS HA H 4.566 0.020 1 182 23 23 HIS HB2 H 3.042 0.020 2 183 23 23 HIS HB3 H 2.970 0.020 2 184 23 23 HIS C C 171.958 0.3 1 185 23 23 HIS CA C 52.806 0.3 1 186 23 23 HIS CB C 26.655 0.3 1 187 23 23 HIS N N 118.844 0.3 1 188 24 24 LYS H H 8.345 0.020 1 189 24 24 LYS HA H 4.184 0.020 1 190 24 24 LYS HB2 H 1.691 0.020 2 191 24 24 LYS HB3 H 1.627 0.020 2 192 24 24 LYS HG2 H 1.238 0.020 1 193 24 24 LYS HG3 H 1.238 0.020 1 194 24 24 LYS HD2 H 1.579 0.020 2 195 24 24 LYS HD3 H 1.553 0.020 2 196 24 24 LYS HE2 H 2.889 0.020 2 197 24 24 LYS HE3 H 2.851 0.020 2 198 24 24 LYS C C 173.674 0.3 1 199 24 24 LYS CA C 53.477 0.3 1 200 24 24 LYS CB C 30.034 0.3 1 201 24 24 LYS CG C 21.503 0.3 1 202 24 24 LYS CD C 26.250 0.3 1 203 24 24 LYS CE C 39.304 0.3 1 204 24 24 LYS N N 123.744 0.3 1 205 25 25 GLU H H 8.581 0.020 1 206 25 25 GLU HA H 4.132 0.020 1 207 25 25 GLU HB2 H 1.955 0.020 2 208 25 25 GLU HB3 H 1.820 0.020 2 209 25 25 GLU HG2 H 2.196 0.020 2 210 25 25 GLU HG3 H 2.161 0.020 2 211 25 25 GLU C C 173.969 0.3 1 212 25 25 GLU CA C 54.183 0.3 1 213 25 25 GLU CB C 26.957 0.3 1 214 25 25 GLU CG C 33.299 0.3 1 215 25 25 GLU N N 122.525 0.3 1 216 26 26 GLU H H 8.366 0.020 1 217 26 26 GLU HA H 4.136 0.020 1 218 26 26 GLU HB2 H 1.942 0.020 2 219 26 26 GLU HB3 H 1.831 0.020 2 220 26 26 GLU HG2 H 2.185 0.020 2 221 26 26 GLU HG3 H 2.119 0.020 2 222 26 26 GLU C C 173.830 0.3 1 223 26 26 GLU CA C 53.834 0.3 1 224 26 26 GLU CB C 27.123 0.3 1 225 26 26 GLU CG C 33.325 0.3 1 226 26 26 GLU N N 120.801 0.3 1 227 27 27 GLU H H 8.267 0.020 1 228 27 27 GLU HA H 4.126 0.020 1 229 27 27 GLU HB2 H 1.938 0.020 2 230 27 27 GLU HB3 H 1.830 0.020 2 231 27 27 GLU HG2 H 2.161 0.020 2 232 27 27 GLU HG3 H 2.119 0.020 2 233 27 27 GLU C C 173.541 0.3 1 234 27 27 GLU CA C 54.037 0.3 1 235 27 27 GLU CB C 27.155 0.3 1 236 27 27 GLU CG C 33.278 0.3 1 237 27 27 GLU N N 121.369 0.3 1 238 28 28 ASP H H 8.299 0.020 1 239 28 28 ASP HA H 4.459 0.020 1 240 28 28 ASP HB2 H 2.597 0.020 2 241 28 28 ASP HB3 H 2.490 0.020 2 242 28 28 ASP C C 173.406 0.3 1 243 28 28 ASP CA C 51.433 0.3 1 244 28 28 ASP CB C 38.055 0.3 1 245 28 28 ASP N N 121.458 0.3 1 246 29 29 ALA H H 8.221 0.020 1 247 29 29 ALA HA H 4.240 0.020 1 248 29 29 ALA HB H 1.284 0.020 1 249 29 29 ALA C C 175.268 0.3 1 250 29 29 ALA CA C 49.702 0.3 1 251 29 29 ALA CB C 15.981 0.3 1 252 29 29 ALA N N 125.187 0.3 1 253 30 30 SER H H 8.256 0.020 1 254 30 30 SER HA H 4.288 0.020 1 255 30 30 SER HB2 H 3.749 0.020 1 256 30 30 SER HB3 H 3.749 0.020 1 257 30 30 SER C C 172.074 0.3 1 258 30 30 SER CA C 55.896 0.3 1 259 30 30 SER CB C 60.513 0.3 1 260 30 30 SER N N 115.200 0.3 1 261 31 31 GLU H H 8.280 0.020 1 262 31 31 GLU HA H 4.187 0.020 1 263 31 31 GLU HB2 H 1.943 0.020 2 264 31 31 GLU HB3 H 1.832 0.020 2 265 31 31 GLU HG2 H 2.199 0.020 2 266 31 31 GLU HG3 H 2.159 0.020 2 267 31 31 GLU CA C 53.848 0.3 1 268 31 31 GLU CB C 27.132 0.3 1 269 31 31 GLU CG C 33.302 0.3 1 270 31 31 GLU N N 122.379 0.3 1 271 32 32 GLY H H 8.277 0.020 1 272 32 32 GLY HA2 H 3.870 0.020 2 273 32 32 GLY HA3 H 3.791 0.020 2 274 32 32 GLY C C 171.239 0.3 1 275 32 32 GLY CA C 42.479 0.3 1 276 32 32 GLY N N 109.594 0.3 1 277 33 33 VAL H H 7.905 0.020 1 278 33 33 VAL HA H 4.125 0.020 1 279 33 33 VAL HB H 1.945 0.020 1 280 33 33 VAL HG1 H 0.836 0.020 2 281 33 33 VAL HG2 H 0.818 0.020 2 282 33 33 VAL C C 173.827 0.3 1 283 33 33 VAL CA C 59.335 0.3 1 284 33 33 VAL CB C 29.563 0.3 1 285 33 33 VAL CG1 C 17.817 0.3 1 286 33 33 VAL CG2 C 17.382 0.3 1 287 33 33 VAL N N 119.329 0.3 1 288 34 34 THR H H 8.294 0.020 1 289 34 34 THR HA H 4.399 0.020 1 290 34 34 THR HB H 4.133 0.020 1 291 34 34 THR HG2 H 1.069 0.020 1 292 34 34 THR C C 171.958 0.3 1 293 34 34 THR CA C 58.653 0.3 1 294 34 34 THR CB C 66.832 0.3 1 295 34 34 THR CG2 C 18.546 0.3 1 296 34 34 THR N N 118.252 0.3 1 297 35 35 THR H H 8.123 0.020 1 298 35 35 THR HA H 4.188 0.020 1 299 35 35 THR HB H 4.154 0.020 1 300 35 35 THR HG2 H 1.061 0.020 1 301 35 35 THR C C 172.099 0.3 1 302 35 35 THR CA C 58.967 0.3 1 303 35 35 THR CB C 66.855 0.3 1 304 35 35 THR CG2 C 18.117 0.3 1 305 35 35 THR N N 116.056 0.3 1 306 36 36 GLY H H 8.267 0.020 1 307 36 36 GLY HA2 H 3.859 0.020 2 308 36 36 GLY HA3 H 3.795 0.020 2 309 36 36 GLY C C 170.524 0.3 1 310 36 36 GLY CA C 42.140 0.3 1 311 36 36 GLY N N 110.990 0.3 1 312 37 37 ASP H H 8.157 0.020 1 313 37 37 ASP HA H 4.768 0.020 1 314 37 37 ASP HB2 H 2.653 0.020 2 315 37 37 ASP HB3 H 2.381 0.020 2 316 37 37 ASP C C 172.390 0.3 1 317 37 37 ASP CA C 49.368 0.3 1 318 37 37 ASP CB C 38.271 0.3 1 319 37 37 ASP N N 121.913 0.3 1 320 39 39 ASP H H 8.298 0.020 1 321 39 39 ASP HA H 4.474 0.020 1 322 39 39 ASP HB2 H 2.598 0.020 2 323 39 39 ASP HB3 H 2.489 0.020 2 324 39 39 ASP C C 173.102 0.3 1 325 39 39 ASP CA C 51.438 0.3 1 326 39 39 ASP CB C 37.800 0.3 1 327 39 39 ASP N N 118.664 0.3 1 328 40 40 CYS H H 7.844 0.020 1 329 40 40 CYS HA H 4.569 0.020 1 330 40 40 CYS HB2 H 2.759 0.020 1 331 40 40 CYS HB3 H 2.759 0.020 1 332 40 40 CYS C C 170.233 0.3 1 333 40 40 CYS CA C 53.480 0.3 1 334 40 40 CYS CB C 24.238 0.3 1 335 40 40 CYS N N 120.498 0.3 1 336 42 42 PHE H H 7.981 0.020 1 337 42 42 PHE HA H 4.598 0.020 1 338 42 42 PHE HB2 H 3.060 0.020 2 339 42 42 PHE HB3 H 2.952 0.020 2 340 42 42 PHE C C 173.121 0.3 1 341 42 42 PHE CA C 54.848 0.3 1 342 42 42 PHE CB C 36.076 0.3 1 343 42 42 PHE N N 119.200 0.3 1 344 43 43 THR H H 7.887 0.020 1 345 43 43 THR HA H 4.155 0.020 1 346 43 43 THR HB H 4.020 0.020 1 347 43 43 THR HG2 H 1.082 0.020 1 348 43 43 THR C C 171.236 0.3 1 349 43 43 THR CA C 58.983 0.3 1 350 43 43 THR CB C 66.814 0.3 1 351 43 43 THR CG2 C 18.199 0.3 1 352 43 43 THR N N 115.764 0.3 1 353 44 44 LYS H H 8.035 0.020 1 354 44 44 LYS HA H 4.164 0.020 1 355 44 44 LYS HB2 H 1.696 0.020 2 356 44 44 LYS HB3 H 1.626 0.020 2 357 44 44 LYS HG2 H 1.306 0.020 2 358 44 44 LYS HG3 H 1.249 0.020 2 359 44 44 LYS HD2 H 1.579 0.020 2 360 44 44 LYS HD3 H 1.553 0.020 2 361 44 44 LYS HE2 H 2.890 0.020 2 362 44 44 LYS HE3 H 2.850 0.020 2 363 44 44 LYS C C 173.383 0.3 1 364 44 44 LYS CA C 53.168 0.3 1 365 44 44 LYS CB C 29.882 0.3 1 366 44 44 LYS CG C 21.515 0.3 1 367 44 44 LYS CD C 26.003 0.3 1 368 44 44 LYS CE C 39.263 0.3 1 369 44 44 LYS N N 123.734 0.3 1 370 45 45 ALA H H 8.162 0.020 1 371 45 45 ALA HA H 4.185 0.020 1 372 45 45 ALA HB H 1.220 0.020 1 373 45 45 ALA C C 174.546 0.3 1 374 45 45 ALA CA C 49.331 0.3 1 375 45 45 ALA CB C 15.998 0.3 1 376 45 45 ALA N N 125.423 0.3 1 377 46 46 ILE H H 8.053 0.020 1 378 46 46 ILE HA H 4.133 0.020 1 379 46 46 ILE HB H 1.282 0.020 1 380 46 46 ILE HG2 H 0.804 0.020 1 381 46 46 ILE C C 171.819 0.3 1 382 46 46 ILE CA C 55.608 0.3 1 383 46 46 ILE CB C 35.801 0.3 1 384 46 46 ILE CG2 C 15.816 0.3 1 385 46 46 ILE N N 122.175 0.3 1 386 48 48 ARG H H 8.355 0.020 1 387 48 48 ARG HA H 4.081 0.020 1 388 48 48 ARG HB2 H 1.747 0.020 2 389 48 48 ARG HB3 H 1.660 0.020 2 390 48 48 ARG HG2 H 1.536 0.020 2 391 48 48 ARG HG3 H 1.472 0.020 2 392 48 48 ARG HD2 H 3.078 0.020 2 393 48 48 ARG HD3 H 3.040 0.020 2 394 48 48 ARG C C 173.402 0.3 1 395 48 48 ARG CA C 53.651 0.3 1 396 48 48 ARG CB C 27.615 0.3 1 397 48 48 ARG CG C 23.923 0.3 1 398 48 48 ARG CD C 40.423 0.3 1 399 48 48 ARG N N 121.812 0.3 1 400 50 50 GLU H H 8.541 0.020 1 401 50 50 GLU HA H 4.076 0.020 1 402 50 50 GLU HB2 H 1.847 0.020 2 403 50 50 GLU HB3 H 1.783 0.020 2 404 50 50 GLU HG2 H 2.120 0.020 1 405 50 50 GLU HG3 H 2.120 0.020 1 406 50 50 GLU C C 173.871 0.3 1 407 50 50 GLU CA C 54.208 0.3 1 408 50 50 GLU CB C 26.804 0.3 1 409 50 50 GLU CG C 33.283 0.3 1 410 50 50 GLU N N 121.571 0.3 1 411 51 51 TYR H H 8.015 0.020 1 412 51 51 TYR HA H 4.351 0.020 1 413 51 51 TYR HB2 H 2.982 0.020 2 414 51 51 TYR HB3 H 2.818 0.020 2 415 51 51 TYR CA C 55.531 0.3 1 416 51 51 TYR CB C 35.332 0.3 1 417 51 51 TYR N N 120.309 0.3 1 418 52 52 ALA H H 8.072 0.020 1 419 52 52 ALA HA H 4.121 0.020 1 420 52 52 ALA HB H 1.231 0.020 1 421 52 52 ALA C C 174.977 0.3 1 422 52 52 ALA CA C 50.058 0.3 1 423 52 52 ALA CB C 15.677 0.3 1 424 52 52 ALA N N 123.869 0.3 1 425 53 53 ASN H H 8.081 0.020 1 426 53 53 ASN HA H 4.512 0.020 1 427 53 53 ASN HB2 H 2.653 0.020 1 428 53 53 ASN HB3 H 2.653 0.020 1 429 53 53 ASN C C 172.680 0.3 1 430 53 53 ASN CA C 50.424 0.3 1 431 53 53 ASN CB C 35.425 0.3 1 432 53 53 ASN N N 116.723 0.3 1 433 54 54 LYS H H 7.950 0.020 1 434 54 54 LYS HA H 4.022 0.020 1 435 54 54 LYS HB2 H 1.720 0.020 2 436 54 54 LYS HB3 H 1.401 0.020 2 437 54 54 LYS HG2 H 0.988 0.020 1 438 54 54 LYS HG3 H 0.988 0.020 1 439 54 54 LYS CA C 54.136 0.3 1 440 54 54 LYS CB C 29.589 0.3 1 441 54 54 LYS N N 120.801 0.3 1 442 55 55 TYR H H 8.026 0.020 1 443 55 55 TYR HA H 4.514 0.020 1 444 55 55 TYR HB2 H 3.034 0.020 2 445 55 55 TYR HB3 H 2.655 0.020 2 446 55 55 TYR C C 173.250 0.3 1 447 55 55 TYR CA C 54.507 0.3 1 448 55 55 TYR CB C 35.685 0.3 1 449 55 55 TYR N N 118.844 0.3 1 450 56 56 GLY H H 7.916 0.020 1 451 56 56 GLY HA2 H 3.980 0.020 2 452 56 56 GLY HA3 H 3.927 0.020 2 453 56 56 GLY C C 168.939 0.3 1 454 56 56 GLY CA C 41.806 0.3 1 455 56 56 GLY N N 109.695 0.3 1 456 58 58 THR H H 8.246 0.020 1 457 58 58 THR HA H 4.282 0.020 1 458 58 58 THR HB H 4.160 0.020 1 459 58 58 THR HG2 H 1.104 0.020 1 460 58 58 THR C C 172.101 0.3 1 461 58 58 THR CA C 59.004 0.3 1 462 58 58 THR CB C 66.832 0.3 1 463 58 58 THR CG2 C 18.184 0.3 1 464 58 58 THR N N 114.293 0.3 1 465 59 59 ILE H H 8.086 0.020 1 466 59 59 ILE HA H 4.021 0.020 1 467 59 59 ILE HB H 1.767 0.020 1 468 59 59 ILE HG12 H 1.381 0.020 1 469 59 59 ILE HG13 H 1.381 0.020 1 470 59 59 ILE HG2 H 0.795 0.020 1 471 59 59 ILE HD1 H 0.729 0.020 1 472 59 59 ILE C C 173.965 0.3 1 473 59 59 ILE CA C 58.655 0.3 1 474 59 59 ILE CB C 35.369 0.3 1 475 59 59 ILE CG1 C 24.440 0.3 1 476 59 59 ILE CG2 C 14.255 0.3 1 477 59 59 ILE CD1 C 9.613 0.3 1 478 59 59 ILE N N 122.921 0.3 1 479 60 60 GLY H H 8.322 0.020 1 480 60 60 GLY HA2 H 3.848 0.020 2 481 60 60 GLY HA3 H 3.813 0.020 2 482 60 60 GLY C C 171.382 0.3 1 483 60 60 GLY CA C 42.501 0.3 1 484 60 60 GLY N N 111.938 0.3 1 485 61 61 ASP H H 7.892 0.020 1 486 61 61 ASP HA H 4.569 0.020 1 487 61 61 ASP HB2 H 2.491 0.020 1 488 61 61 ASP HB3 H 2.491 0.020 1 489 61 61 ASP CA C 49.349 0.3 1 490 61 61 ASP CB C 38.136 0.3 1 491 61 61 ASP N N 120.191 0.3 1 492 63 63 ILE H H 7.970 0.020 1 493 63 63 ILE HA H 3.966 0.020 1 494 63 63 ILE HB H 1.702 0.020 1 495 63 63 ILE HG12 H 1.378 0.020 1 496 63 63 ILE HG13 H 1.378 0.020 1 497 63 63 ILE HG2 H 0.724 0.020 1 498 63 63 ILE HD1 H 0.731 0.020 1 499 63 63 ILE C C 173.538 0.3 1 500 63 63 ILE CA C 58.637 0.3 1 501 63 63 ILE CB C 35.334 0.3 1 502 63 63 ILE CG1 C 24.293 0.3 1 503 63 63 ILE CG2 C 14.275 0.3 1 504 63 63 ILE CD1 C 9.591 0.3 1 505 63 63 ILE N N 121.289 0.3 1 506 64 64 ARG H H 8.235 0.020 1 507 64 64 ARG HA H 4.239 0.020 1 508 64 64 ARG HB2 H 1.744 0.020 2 509 64 64 ARG HB3 H 1.655 0.020 2 510 64 64 ARG HG2 H 1.533 0.020 2 511 64 64 ARG HG3 H 1.485 0.020 2 512 64 64 ARG HD2 H 3.079 0.020 2 513 64 64 ARG HD3 H 3.036 0.020 2 514 64 64 ARG CA C 53.134 0.3 1 515 64 64 ARG CB C 27.623 0.3 1 516 64 64 ARG CG C 23.923 0.3 1 517 64 64 ARG CD C 40.211 0.3 1 518 64 64 ARG N N 124.808 0.3 1 519 65 65 LEU H H 8.203 0.020 1 520 65 65 LEU HA H 4.240 0.020 1 521 65 65 LEU HB2 H 1.570 0.020 2 522 65 65 LEU HB3 H 1.485 0.020 2 523 65 65 LEU HG H 1.439 0.020 1 524 65 65 LEU HD1 H 0.761 0.020 2 525 65 65 LEU HD2 H 0.674 0.020 2 526 65 65 LEU C C 175.127 0.3 1 527 65 65 LEU CA C 52.465 0.3 1 528 65 65 LEU CB C 39.254 0.3 1 529 65 65 LEU CG C 23.792 0.3 1 530 65 65 LEU CD1 C 21.698 0.3 1 531 65 65 LEU CD2 C 20.345 0.3 1 532 65 65 LEU N N 123.568 0.3 1 533 66 66 GLY H H 8.289 0.020 1 534 66 66 GLY HA2 H 3.865 0.020 2 535 66 66 GLY HA3 H 3.797 0.020 2 536 66 66 GLY C C 171.242 0.3 1 537 66 66 GLY CA C 42.487 0.3 1 538 66 66 GLY N N 109.319 0.3 1 539 67 67 ASP H H 8.124 0.020 1 540 67 67 ASP HA H 4.510 0.020 1 541 67 67 ASP HB2 H 2.645 0.020 2 542 67 67 ASP HB3 H 2.546 0.020 2 543 67 67 ASP CA C 51.767 0.3 1 544 67 67 ASP CB C 37.918 0.3 1 545 67 67 ASP N N 120.443 0.3 1 546 68 68 THR H H 8.026 0.020 1 547 68 68 THR HA H 4.156 0.020 1 548 68 68 THR HB H 4.060 0.020 1 549 68 68 THR HG2 H 1.099 0.020 1 550 68 68 THR C C 171.828 0.3 1 551 68 68 THR CA C 59.619 0.3 1 552 68 68 THR CB C 66.429 0.3 1 553 68 68 THR CG2 C 18.626 0.3 1 554 68 68 THR N N 113.538 0.3 1 555 69 69 ASP H H 8.255 0.020 1 556 69 69 ASP HA H 4.479 0.020 1 557 69 69 ASP HB2 H 2.551 0.020 1 558 69 69 ASP HB3 H 2.551 0.020 1 559 69 69 ASP CA C 51.976 0.3 1 560 69 69 ASP CB C 37.780 0.3 1 561 69 69 ASP N N 122.412 0.3 1 562 70 70 LEU H H 7.961 0.020 1 563 70 70 LEU HA H 4.185 0.020 1 564 70 70 LEU HB2 H 1.492 0.020 1 565 70 70 LEU HB3 H 1.492 0.020 1 566 70 70 LEU HG H 1.313 0.020 1 567 70 70 LEU HD1 H 0.811 0.020 2 568 70 70 LEU HD2 H 0.755 0.020 2 569 70 70 LEU C C 174.696 0.3 1 570 70 70 LEU CA C 52.807 0.3 1 571 70 70 LEU CB C 39.240 0.3 1 572 70 70 LEU CG C 23.875 0.3 1 573 70 70 LEU CD1 C 21.515 0.3 1 574 70 70 LEU CD2 C 20.422 0.3 1 575 70 70 LEU N N 121.995 0.3 1 576 71 71 ILE H H 7.916 0.020 1 577 71 71 ILE HA H 3.911 0.020 1 578 71 71 ILE HB H 1.723 0.020 1 579 71 71 ILE HG12 H 1.383 0.020 2 580 71 71 ILE HG13 H 1.077 0.020 2 581 71 71 ILE HG2 H 0.787 0.020 1 582 71 71 ILE HD1 H 0.732 0.020 1 583 71 71 ILE C C 173.539 0.3 1 584 71 71 ILE CA C 58.957 0.3 1 585 71 71 ILE CB C 35.268 0.3 1 586 71 71 ILE CG1 C 24.508 0.3 1 587 71 71 ILE CG2 C 14.321 0.3 1 588 71 71 ILE CD1 C 9.610 0.3 1 589 71 71 ILE N N 121.027 0.3 1 590 72 72 ALA H H 8.080 0.020 1 591 72 72 ALA HA H 4.138 0.020 1 592 72 72 ALA HB H 1.281 0.020 1 593 72 72 ALA C C 175.521 0.3 1 594 72 72 ALA CA C 50.048 0.3 1 595 72 72 ALA CB C 15.992 0.3 1 596 72 72 ALA N N 126.315 0.3 1 597 73 73 GLU H H 8.112 0.020 1 598 73 73 GLU HA H 4.090 0.020 1 599 73 73 GLU HB2 H 1.977 0.020 2 600 73 73 GLU HB3 H 1.849 0.020 2 601 73 73 GLU HG2 H 2.198 0.020 2 602 73 73 GLU HG3 H 2.159 0.020 2 603 73 73 GLU C C 174.276 0.3 1 604 73 73 GLU CA C 54.195 0.3 1 605 73 73 GLU CB C 27.130 0.3 1 606 73 73 GLU CG C 33.276 0.3 1 607 73 73 GLU N N 119.726 0.3 1 608 74 74 ILE H H 7.970 0.020 1 609 74 74 ILE HA H 3.951 0.020 1 610 74 74 ILE HB H 1.725 0.020 1 611 74 74 ILE HG12 H 1.377 0.020 2 612 74 74 ILE HG13 H 1.072 0.020 2 613 74 74 ILE HG2 H 0.784 0.020 1 614 74 74 ILE HD1 H 0.728 0.020 1 615 74 74 ILE C C 173.539 0.3 1 616 74 74 ILE CA C 59.255 0.3 1 617 74 74 ILE CB C 35.404 0.3 1 618 74 74 ILE CG1 C 24.447 0.3 1 619 74 74 ILE CG2 C 14.272 0.3 1 620 74 74 ILE CD1 C 9.599 0.3 1 621 74 74 ILE N N 120.959 0.3 1 622 75 75 GLU H H 8.271 0.020 1 623 75 75 GLU HA H 4.131 0.020 1 624 75 75 GLU HB2 H 1.894 0.020 2 625 75 75 GLU HB3 H 1.723 0.020 2 626 75 75 GLU HG2 H 2.159 0.020 1 627 75 75 GLU HG3 H 2.159 0.020 1 628 75 75 GLU C C 174.255 0.3 1 629 75 75 GLU CA C 54.505 0.3 1 630 75 75 GLU CB C 26.651 0.3 1 631 75 75 GLU CG C 33.310 0.3 1 632 75 75 GLU N N 123.132 0.3 1 633 76 76 LYS H H 8.020 0.020 1 634 76 76 LYS HA H 4.074 0.020 1 635 76 76 LYS HB2 H 1.692 0.020 2 636 76 76 LYS HB3 H 1.627 0.020 2 637 76 76 LYS HG2 H 1.308 0.020 2 638 76 76 LYS HG3 H 1.251 0.020 2 639 76 76 LYS HD2 H 1.554 0.020 1 640 76 76 LYS HD3 H 1.554 0.020 1 641 76 76 LYS HE2 H 2.890 0.020 2 642 76 76 LYS HE3 H 2.849 0.020 2 643 76 76 LYS C C 173.104 0.3 1 644 76 76 LYS CA C 54.213 0.3 1 645 76 76 LYS CB C 29.563 0.3 1 646 76 76 LYS CG C 21.461 0.3 1 647 76 76 LYS CD C 25.922 0.3 1 648 76 76 LYS CE C 39.234 0.3 1 649 76 76 LYS N N 121.658 0.3 1 650 77 77 ASP H H 8.214 0.020 1 651 77 77 ASP HA H 4.225 0.020 1 652 77 77 ASP C C 174.257 0.3 1 653 77 77 ASP CA C 52.107 0.3 1 654 77 77 ASP CB C 39.279 0.3 1 655 77 77 ASP N N 126.843 0.3 1 656 78 78 PHE H H 8.048 0.020 1 657 78 78 PHE HA H 4.350 0.020 1 658 78 78 PHE HB2 H 3.017 0.020 2 659 78 78 PHE HB3 H 2.929 0.020 2 660 78 78 PHE CA C 55.626 0.3 1 661 78 78 PHE CB C 35.843 0.3 1 662 78 78 PHE N N 120.744 0.3 1 663 79 79 ALA H H 8.027 0.020 1 664 79 79 ALA HA H 4.072 0.020 1 665 79 79 ALA HB H 1.177 0.020 1 666 79 79 ALA CA C 50.051 0.3 1 667 79 79 ALA CB C 15.524 0.3 1 668 79 79 ALA N N 123.689 0.3 1 669 80 80 LEU H H 7.729 0.020 1 670 80 80 LEU HA H 4.076 0.020 1 671 80 80 LEU HB2 H 1.362 0.020 2 672 80 80 LEU HB3 H 1.157 0.020 2 673 80 80 LEU HG H 1.321 0.020 1 674 80 80 LEU HD1 H 0.811 0.020 2 675 80 80 LEU HD2 H 0.678 0.020 2 676 80 80 LEU C C 174.550 0.3 1 677 80 80 LEU CA C 52.472 0.3 1 678 80 80 LEU CB C 39.246 0.3 1 679 80 80 LEU CG C 23.714 0.3 1 680 80 80 LEU CD1 C 21.543 0.3 1 681 80 80 LEU CD2 C 20.321 0.3 1 682 80 80 LEU N N 119.469 0.3 1 683 81 81 TYR H H 7.939 0.020 1 684 81 81 TYR HA H 4.461 0.020 1 685 81 81 TYR HB2 H 2.981 0.020 2 686 81 81 TYR HB3 H 2.715 0.020 2 687 81 81 TYR C C 173.684 0.3 1 688 81 81 TYR CA C 54.862 0.3 1 689 81 81 TYR CB C 35.788 0.3 1 690 81 81 TYR N N 118.606 0.3 1 691 82 82 GLY H H 8.135 0.020 1 692 82 82 GLY HA2 H 3.800 0.020 2 693 82 82 GLY HA3 H 3.730 0.020 2 694 82 82 GLY CA C 42.497 0.3 1 695 82 82 GLY N N 109.700 0.3 1 696 83 83 ASP H H 8.080 0.020 1 697 83 83 ASP HA H 4.457 0.020 1 698 83 83 ASP HB2 H 2.542 0.020 1 699 83 83 ASP HB3 H 2.542 0.020 1 700 83 83 ASP CA C 51.765 0.3 1 701 83 83 ASP CB C 38.006 0.3 1 702 83 83 ASP N N 120.439 0.3 1 703 84 84 GLU H H 8.509 0.020 1 704 84 84 GLU HA H 4.130 0.020 1 705 84 84 GLU HB2 H 1.996 0.020 2 706 84 84 GLU HB3 H 1.885 0.020 2 707 84 84 GLU HG2 H 2.154 0.020 1 708 84 84 GLU HG3 H 2.154 0.020 1 709 84 84 GLU C C 174.247 0.3 1 710 84 84 GLU CA C 54.489 0.3 1 711 84 84 GLU CB C 26.658 0.3 1 712 84 84 GLU CG C 33.302 0.3 1 713 84 84 GLU N N 121.278 0.3 1 714 85 85 SER H H 8.300 0.020 1 715 85 85 SER HA H 4.272 0.020 1 716 85 85 SER HB2 H 3.804 0.020 2 717 85 85 SER HB3 H 3.755 0.020 2 718 85 85 SER C C 172.262 0.3 1 719 85 85 SER CA C 56.231 0.3 1 720 85 85 SER CB C 60.623 0.3 1 721 85 85 SER N N 116.223 0.3 1 722 86 86 VAL H H 7.773 0.020 1 723 86 86 VAL HA H 3.914 0.020 1 724 86 86 VAL HB H 1.832 0.020 1 725 86 86 VAL HG1 H 0.619 0.020 1 726 86 86 VAL HG2 H 0.619 0.020 1 727 86 86 VAL C C 173.393 0.3 1 728 86 86 VAL CA C 59.911 0.3 1 729 86 86 VAL CB C 29.398 0.3 1 730 86 86 VAL N N 120.710 0.3 1 731 87 87 PHE H H 8.076 0.020 1 732 87 87 PHE HA H 4.508 0.020 1 733 87 87 PHE HB2 H 3.037 0.020 2 734 87 87 PHE HB3 H 2.871 0.020 2 735 87 87 PHE C C 173.824 0.3 1 736 87 87 PHE CA C 55.204 0.3 1 737 87 87 PHE CB C 35.851 0.3 1 738 87 87 PHE N N 122.011 0.3 1 739 88 88 GLY H H 8.141 0.020 1 740 88 88 GLY HA2 H 3.831 0.020 2 741 88 88 GLY HA3 H 3.787 0.020 2 742 88 88 GLY C C 172.099 0.3 1 743 88 88 GLY CA C 42.660 0.3 1 744 88 88 GLY N N 110.651 0.3 1 745 89 89 GLY H H 7.995 0.020 1 746 89 89 GLY HA2 H 3.858 0.020 2 747 89 89 GLY HA3 H 3.786 0.020 2 748 89 89 GLY C C 171.964 0.3 1 749 89 89 GLY CA C 42.501 0.3 1 750 89 89 GLY N N 108.360 0.3 1 751 90 90 GLY H H 8.208 0.020 1 752 90 90 GLY HA2 H 3.850 0.020 2 753 90 90 GLY HA3 H 3.785 0.020 2 754 90 90 GLY C C 171.240 0.3 1 755 90 90 GLY CA C 42.170 0.3 1 756 90 90 GLY N N 108.503 0.3 1 757 91 91 LYS H H 8.001 0.020 1 758 91 91 LYS HA H 4.191 0.020 1 759 91 91 LYS HB2 H 1.693 0.020 2 760 91 91 LYS HB3 H 1.626 0.020 2 761 91 91 LYS HG2 H 1.242 0.020 1 762 91 91 LYS HG3 H 1.242 0.020 1 763 91 91 LYS C C 173.665 0.3 1 764 91 91 LYS CA C 53.478 0.3 1 765 91 91 LYS CB C 30.041 0.3 1 766 91 91 LYS CG C 21.459 0.3 1 767 91 91 LYS CD C 39.329 0.3 1 768 91 91 LYS N N 120.505 0.3 1 769 92 92 VAL H H 8.039 0.020 1 770 92 92 VAL HA H 3.916 0.020 1 771 92 92 VAL HB H 1.879 0.020 1 772 92 92 VAL HG1 H 0.833 0.020 2 773 92 92 VAL HG2 H 0.750 0.020 2 774 92 92 VAL CA C 59.671 0.3 1 775 92 92 VAL CB C 29.588 0.3 1 776 92 92 VAL CG1 C 17.926 0.3 1 777 92 92 VAL CG2 C 17.341 0.3 1 778 92 92 VAL N N 121.667 0.3 1 779 93 93 ILE H H 8.164 0.020 1 780 93 93 ILE HA H 4.013 0.020 1 781 93 93 ILE HB H 1.694 0.020 1 782 93 93 ILE HG2 H 0.707 0.020 1 783 93 93 ILE C C 174.534 0.3 1 784 93 93 ILE CA C 57.943 0.3 1 785 93 93 ILE CB C 35.364 0.3 1 786 93 93 ILE N N 125.647 0.3 1 stop_ save_