data_15844 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of a Thiamine Biosynthesis Protein from Geobacter Metallireducens: Northeast Structural Genomics Consortium Target GmR137 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mani Rajeswari . . 2 Wang Huang . . 3 Jiang Mei . . 4 Magliaqui Melissa . . 5 Xiao Rong . . 6 Nair Rajesh . . 7 Baran Michael C. . 8 G. Swapna V.T. . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . stop_ _BMRB_accession_number 15844 _BMRB_flat_file_name bmr15844.str _Entry_type new _Submission_date 2008-06-30 _Accession_date 2008-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CASP target' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 498 '13C chemical shifts' 311 '15N chemical shifts' 77 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title 'NMR Solution Structure of a Thiamine Biosynthesis Protein from Geobacter Metallireducens: Northeast Structural Genomics Consortium Target GmR137' _Citation_status 'in preparation' _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mani Rajeswari . . 2 Wang Huang . . 3 Jiang Mei . . 4 Magliaqui Melissa . . 5 Xiao Rong . . 6 Nair Rajesh . . 7 Baran Michael C. . 8 G. Swapna V.T. . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity $GmR137 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_GmR137 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GmR137 _Molecular_mass 8530.543 _Mol_thiol_state 'not present' _Residue_count 78 _Mol_residue_sequence ; MNLTVNGKPSTVDGAESLNV TELLSALKVAQAEYVTVELN GEVLEREAFDATTVKDGDAV EFLYFMGGGKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LEU 4 THR 5 VAL 6 ASN 7 GLY 8 LYS 9 PRO 10 SER 11 THR 12 VAL 13 ASP 14 GLY 15 ALA 16 GLU 17 SER 18 LEU 19 ASN 20 VAL 21 THR 22 GLU 23 LEU 24 LEU 25 SER 26 ALA 27 LEU 28 LYS 29 VAL 30 ALA 31 GLN 32 ALA 33 GLU 34 TYR 35 VAL 36 THR 37 VAL 38 GLU 39 LEU 40 ASN 41 GLY 42 GLU 43 VAL 44 LEU 45 GLU 46 ARG 47 GLU 48 ALA 49 PHE 50 ASP 51 ALA 52 THR 53 THR 54 VAL 55 LYS 56 ASP 57 GLY 58 ASP 59 ALA 60 VAL 61 GLU 62 PHE 63 LEU 64 TYR 65 PHE 66 MET 67 GLY 68 GLY 69 GLY 70 LYS 71 LEU 72 GLU 73 HIS 74 HIS 75 HIS 76 HIS 77 HIS 78 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $GmR137 'Geobacter metallireducens' 28232 Bacteria . Geobacter metallireducens Gmet_1567 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $GmR137 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' vector 'pET 21-23C' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GmR137 1.06 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.26 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GmR137 1.26 mM '[U-10% 13C; U-99% 15N]' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ 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_(4,3)D_GFT-HNNCABCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HNNCABCA' _Sample_label $sample_1 save_ save_(4,3)D_GFT-CABCA(CO)NHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-CABCA(CO)NHN' _Sample_label $sample_1 save_ save_(4,3)D_GFT-HABCAB(CO)NHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HABCAB(CO)NHN' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D-CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CCH-TOCSY _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_aliph_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C aliph NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_arom_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 105 . mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Internal DSS was used to reference the proton spectrum' 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 H 1 'methyl protons' ppm 0.0 internal direct ? ? ? 1 DSS C 13 'methyl protons' ppm 0.0 external indirect ? ? ? 0.251449530 DSS N 15 'methyl protons' ppm 0.0 external indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $AUTOASSIGN 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 entity loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.344 0.02 1 2 1 1 MET HB2 H 2.273 0.02 2 3 1 1 MET HB3 H 2.074 0.02 2 4 1 1 MET HG2 H 2.203 0.02 2 5 1 1 MET HG3 H 2.347 0.02 2 6 1 1 MET CA C 55.19 0.2 1 7 1 1 MET CB C 33.84 0.2 1 8 1 1 MET CG C 30.15 0.2 1 9 2 2 ASN H H 9.6450 0.02 1 10 2 2 ASN HA H 5.43 0.02 1 11 2 2 ASN HB2 H 2.863 0.02 2 12 2 2 ASN HB3 H 2.863 0.02 2 13 2 2 ASN HD21 H 6.936 0.02 2 14 2 2 ASN HD22 H 7.945 0.02 2 15 2 2 ASN CA C 52.761 0.2 1 16 2 2 ASN CB C 40.14 0.2 1 17 2 2 ASN N N 125.3 0.2 1 18 2 2 ASN ND2 N 115.6 0.2 1 19 3 3 LEU H H 8.769 0.02 1 20 3 3 LEU HA H 4.949 0.02 1 21 3 3 LEU HB2 H 1.611 0.02 2 22 3 3 LEU HB3 H 1.409 0.02 2 23 3 3 LEU HD1 H 0.755 0.02 2 24 3 3 LEU HD2 H 0.609 0.02 2 25 3 3 LEU HG H 1.279 0.02 1 26 3 3 LEU C C 176.32 0.2 1 27 3 3 LEU CA C 54.223 0.2 1 28 3 3 LEU CB C 45.941 0.2 1 29 3 3 LEU CD1 C 25.026 0.2 2 30 3 3 LEU CD2 C 27.523 0.2 2 31 3 3 LEU CG C 27.53 0.2 1 32 3 3 LEU N N 121.8 0.2 1 33 4 4 THR H H 8.329 0.02 1 34 4 4 THR HA H 4.744 0.02 1 35 4 4 THR HB H 3.791 0.02 1 36 4 4 THR HG2 H 0.975 0.02 1 37 4 4 THR C C 173.65 0.2 1 38 4 4 THR CA C 62.15 0.2 1 39 4 4 THR CB C 69.43 0.2 1 40 4 4 THR CG2 C 21.47 0.2 1 41 4 4 THR N N 116.2 0.2 1 42 5 5 VAL H H 8.955 0.02 1 43 5 5 VAL HA H 4.683 0.02 1 44 5 5 VAL HB H 1.952 0.02 1 45 5 5 VAL HG1 H 0.719 0.02 2 46 5 5 VAL HG2 H 0.719 0.02 2 47 5 5 VAL C C 176.47 0.2 1 48 5 5 VAL CA C 60.724 0.2 1 49 5 5 VAL CB C 33.59 0.2 1 50 5 5 VAL CG1 C 21.18 0.2 2 51 5 5 VAL CG2 C 21.18 0.2 2 52 5 5 VAL N N 126.0 0.2 1 53 6 6 ASN H H 9.534 0.02 1 54 6 6 ASN HA H 4.636 0.02 1 55 6 6 ASN HB2 H 3.08 0.02 2 56 6 6 ASN HB3 H 2.924 0.02 2 57 6 6 ASN HD21 H 6.43 0.02 2 58 6 6 ASN HD22 H 7.67 0.02 2 59 6 6 ASN C C 175.9 0.2 1 60 6 6 ASN CA C 54.15 0.2 1 61 6 6 ASN CB C 36.41 0.2 1 62 6 6 ASN N N 129.4 0.2 1 63 6 6 ASN ND2 N 109.7 0.2 1 64 7 7 GLY H H 8.915 0.02 1 65 7 7 GLY HA2 H 4.170 0.02 2 66 7 7 GLY HA3 H 3.485 0.02 2 67 7 7 GLY C C 173.95 0.2 1 68 7 7 GLY CA C 45.337 0.2 1 69 7 7 GLY N N 102.2 0.2 1 70 8 8 LYS H H 7.9 0.02 1 71 8 8 LYS HA H 4.987 0.02 1 72 8 8 LYS HB2 H 1.912 0.02 2 73 8 8 LYS HB3 H 1.812 0.02 2 74 8 8 LYS HD2 H 1.753 0.02 2 75 8 8 LYS HD3 H 1.753 0.02 2 76 8 8 LYS HE2 H 2.83 0.02 2 77 8 8 LYS HE3 H 2.83 0.02 2 78 8 8 LYS HG2 H 1.516 0.02 2 79 8 8 LYS HG3 H 1.437 0.02 2 80 8 8 LYS CA C 52.94 0.2 1 81 8 8 LYS CB C 34.01 0.2 1 82 8 8 LYS CD C 29.07 0.2 1 83 8 8 LYS CE C 42.39 0.2 1 84 8 8 LYS CG C 24.5 0.2 1 85 8 8 LYS N N 121.7 0.2 1 86 9 9 PRO HA H 4.7 0.02 1 87 9 9 PRO HB2 H 2.371 0.02 2 88 9 9 PRO HB3 H 1.972 0.02 2 89 9 9 PRO HD2 H 3.997 0.02 2 90 9 9 PRO HD3 H 3.725 0.02 2 91 9 9 PRO HG2 H 2.027 0.02 2 92 9 9 PRO HG3 H 2.181 0.02 2 93 9 9 PRO C C 176.90 0.2 1 94 9 9 PRO CA C 63.99 0.2 1 95 9 9 PRO CB C 32 0.2 1 96 9 9 PRO CD C 51.19 0.2 1 97 9 9 PRO CG C 27.72 0.2 1 98 10 10 SER H H 8.97 0.02 1 99 10 10 SER HA H 4.822 0.02 1 100 10 10 SER HB2 H 3.554 0.02 2 101 10 10 SER HB3 H 3.554 0.02 2 102 10 10 SER C C 172.80 0.2 1 103 10 10 SER CA C 57.88 0.2 1 104 10 10 SER CB C 66.361 0.2 1 105 10 10 SER N N 120.3 0.2 1 106 11 11 THR H H 8.59 0.02 1 107 11 11 THR HA H 5.163 0.02 1 108 11 11 THR HB H 3.904 0.02 1 109 11 11 THR HG2 H 1.148 0.02 1 110 11 11 THR C C 173.72 0.2 1 111 11 11 THR CA C 61.38 0.2 1 112 11 11 THR CB C 71.95 0.2 1 113 11 11 THR CG2 C 21.579 0.2 1 114 11 11 THR N N 120.191 0.2 1 115 12 12 VAL H H 8.563 0.02 1 116 12 12 VAL HA H 4.172 0.02 1 117 12 12 VAL HB H 1.814 0.02 1 118 12 12 VAL HG1 H 0.792 0.02 2 119 12 12 VAL HG2 H 0.695 0.02 2 120 12 12 VAL C C 175.38 0.2 1 121 12 12 VAL CA C 61.35 0.2 1 122 12 12 VAL CB C 33.053 0.2 1 123 12 12 VAL CG1 C 21.346 0.2 2 124 12 12 VAL CG2 C 20.36 0.2 2 125 12 12 VAL N N 125.0 0.2 1 126 13 13 ASP H H 8.878 0.02 1 127 13 13 ASP HA H 4.501 0.02 1 128 13 13 ASP HB2 H 2.612 0.02 2 129 13 13 ASP HB3 H 2.513 0.02 2 130 13 13 ASP C C 177.18 0.2 1 131 13 13 ASP CA C 55.12 0.2 1 132 13 13 ASP CB C 41.45 0.2 1 133 13 13 ASP N N 128.3 0.2 1 134 14 14 GLY H H 8.697 0.02 1 135 14 14 GLY HA2 H 4.076 0.02 2 136 14 14 GLY HA3 H 3.719 0.02 2 137 14 14 GLY C C 173.244 0.2 1 138 14 14 GLY CA C 45.887 0.2 1 139 14 14 GLY N N 109.9 0.2 1 140 15 15 ALA H H 7.36 0.02 1 141 15 15 ALA HA H 4.601 0.02 1 142 15 15 ALA HB H 1.258 0.02 1 143 15 15 ALA C C 176.24 0.2 1 144 15 15 ALA CA C 51.37 0.2 1 145 15 15 ALA CB C 20.97 0.2 1 146 15 15 ALA N N 121.213 0.2 1 147 16 16 GLU H H 8.967 0.02 1 148 16 16 GLU HA H 4.406 0.02 1 149 16 16 GLU HB2 H 2.165 0.02 2 150 16 16 GLU HB3 H 1.974 0.02 2 151 16 16 GLU HG2 H 2.34 0.02 2 152 16 16 GLU HG3 H 2.277 0.02 2 153 16 16 GLU C C 175.8 0.2 1 154 16 16 GLU CA C 57.17 0.2 1 155 16 16 GLU CB C 30.70 0.2 1 156 16 16 GLU CG C 36.31 0.2 1 157 16 16 GLU N N 120.8 0.2 1 158 17 17 SER H H 7.587 0.02 1 159 17 17 SER HA H 4.891 0.02 1 160 17 17 SER HB2 H 3.811 0.02 2 161 17 17 SER HB3 H 3.811 0.02 2 162 17 17 SER C C 172.4 0.2 1 163 17 17 SER CA C 57.797 0.2 1 164 17 17 SER CB C 64.571 0.2 1 165 17 17 SER N N 111.6 0.2 1 166 18 18 LEU H H 8.285 0.02 1 167 18 18 LEU HA H 4.810 0.02 1 168 18 18 LEU HB2 H 1.793 0.02 2 169 18 18 LEU HB3 H 1.302 0.02 2 170 18 18 LEU HD1 H 0.860 0.02 2 171 18 18 LEU HD2 H 0.656 0.02 2 172 18 18 LEU HG H 1.446 0.02 1 173 18 18 LEU C C 175.8 0.2 1 174 18 18 LEU CA C 54.23 0.2 1 175 18 18 LEU CB C 47.43 0.2 1 176 18 18 LEU CD1 C 23.86 0.2 2 177 18 18 LEU CD2 C 26.51 0.2 2 178 18 18 LEU CG C 26.73 0.2 1 179 18 18 LEU N N 122.165 0.2 1 180 19 19 ASN H H 8.92 0.02 1 181 19 19 ASN HA H 5.768 0.02 1 182 19 19 ASN HB2 H 3.426 0.02 2 183 19 19 ASN HB3 H 2.706 0.02 2 184 19 19 ASN HD21 H 7.16 0.02 2 185 19 19 ASN HD22 H 7.38 0.02 2 186 19 19 ASN C C 176.17 0.2 1 187 19 19 ASN CA C 51.65 0.2 1 188 19 19 ASN CB C 38.43 0.2 1 189 19 19 ASN N N 118.7 0.2 1 190 19 19 ASN ND2 N 112.1 0.2 1 191 20 20 VAL H H 7.805 0.02 1 192 20 20 VAL HA H 3.297 0.02 1 193 20 20 VAL HB H 1.926 0.02 1 194 20 20 VAL HG1 H 0.734 0.02 2 195 20 20 VAL HG2 H -0.013 0.02 2 196 20 20 VAL C C 176.77 0.2 1 197 20 20 VAL CA C 67.36 0.2 1 198 20 20 VAL CB C 30.94 0.2 1 199 20 20 VAL CG1 C 23.28 0.2 2 200 20 20 VAL CG2 C 21.14 0.2 2 201 20 20 VAL N N 117.90 0.2 1 202 21 21 THR H H 7.23 0.02 1 203 21 21 THR HA H 3.665 0.02 1 204 21 21 THR HB H 4.357 0.02 1 205 21 21 THR HG2 H 1.26 0.02 1 206 21 21 THR C C 177.36 0.2 1 207 21 21 THR CA C 67.077 0.2 1 208 21 21 THR CB C 68.46 0.2 1 209 21 21 THR CG2 C 22.79 0.2 1 210 21 21 THR N N 117.4 0.2 1 211 22 22 GLU H H 8.75 0.02 1 212 22 22 GLU HA H 4.046 0.02 1 213 22 22 GLU HB2 H 2.335 0.02 2 214 22 22 GLU HB3 H 1.938 0.02 2 215 22 22 GLU HG2 H 2.24 0.02 2 216 22 22 GLU HG3 H 2.563 0.02 2 217 22 22 GLU C C 179.91 0.2 1 218 22 22 GLU CA C 58.55 0.2 1 219 22 22 GLU CB C 30.55 0.2 1 220 22 22 GLU CG C 36.65 0.2 1 221 22 22 GLU N N 121.238 0.2 1 222 23 23 LEU H H 8.766 0.02 1 223 23 23 LEU HA H 3.935 0.02 1 224 23 23 LEU HB2 H 2.204 0.02 2 225 23 23 LEU HB3 H 1.361 0.02 2 226 23 23 LEU HD1 H 0.875 0.02 2 227 23 23 LEU HD2 H 0.779 0.02 2 228 23 23 LEU HG H 1.621 0.02 1 229 23 23 LEU C C 177.8 0.2 1 230 23 23 LEU CA C 58.24 0.2 1 231 23 23 LEU CB C 41.844 0.2 1 232 23 23 LEU CD1 C 26.82 0.2 2 233 23 23 LEU CD2 C 24.24 0.2 2 234 23 23 LEU CG C 26.83 0.2 1 235 23 23 LEU N N 123.9 0.2 1 236 24 24 LEU H H 8.305 0.02 1 237 24 24 LEU HA H 3.69 0.02 1 238 24 24 LEU HB2 H 2.019 0.02 2 239 24 24 LEU HB3 H 1.17 0.02 2 240 24 24 LEU HD1 H 0.413 0.02 2 241 24 24 LEU HD2 H 0.785 0.02 2 242 24 24 LEU HG H 1.864 0.02 1 243 24 24 LEU C C 179.62 0.2 1 244 24 24 LEU CA C 58.01 0.2 1 245 24 24 LEU CB C 41.320 0.2 1 246 24 24 LEU CD1 C 23.577 0.2 2 247 24 24 LEU CD2 C 26.07 0.2 2 248 24 24 LEU CG C 26.61 0.2 1 249 24 24 LEU N N 117.1 0.2 1 250 25 25 SER H H 7.226 0.02 1 251 25 25 SER HA H 4.304 0.02 1 252 25 25 SER HB2 H 3.949 0.02 2 253 25 25 SER HB3 H 3.949 0.02 2 254 25 25 SER C C 178.1 0.2 1 255 25 25 SER CA C 60.9 0.2 1 256 25 25 SER CB C 62.85 0.2 1 257 25 25 SER N N 111.5 0.2 1 258 26 26 ALA H H 8.712 0.02 1 259 26 26 ALA HA H 4.138 0.02 1 260 26 26 ALA HB H 1.469 0.02 1 261 26 26 ALA C C 180.0 0.2 1 262 26 26 ALA CA C 55.18 0.2 1 263 26 26 ALA CB C 18.20 0.2 1 264 26 26 ALA N N 126.1 0.2 1 265 27 27 LEU H H 8.05 0.02 1 266 27 27 LEU HA H 4.314 0.02 1 267 27 27 LEU HB2 H 1.655 0.02 2 268 27 27 LEU HB3 H 1.655 0.02 2 269 27 27 LEU HD1 H 0.442 0.02 2 270 27 27 LEU HD2 H 0.825 0.02 2 271 27 27 LEU HG H 1.664 0.02 1 272 27 27 LEU C C 175.81 0.2 1 273 27 27 LEU CA C 54.307 0.2 1 274 27 27 LEU CB C 42.021 0.2 1 275 27 27 LEU CD1 C 23.11 0.2 2 276 27 27 LEU CD2 C 22.14 0.2 2 277 27 27 LEU CG C 27.08 0.2 1 278 27 27 LEU N N 114.25 0.2 1 279 28 28 LYS H H 7.766 0.02 1 280 28 28 LYS HA H 3.869 0.02 1 281 28 28 LYS HB2 H 2.012 0.02 2 282 28 28 LYS HB3 H 1.812 0.02 2 283 28 28 LYS HD2 H 1.67 0.02 2 284 28 28 LYS HD3 H 1.67 0.02 2 285 28 28 LYS HE2 H 3.06 0.02 2 286 28 28 LYS HE3 H 3.06 0.02 2 287 28 28 LYS HG2 H 1.376 0.02 2 288 28 28 LYS HG3 H 1.376 0.02 2 289 28 28 LYS C C 176.03 0.2 1 290 28 28 LYS CA C 56.630 0.2 1 291 28 28 LYS CB C 28.893 0.2 1 292 28 28 LYS CD C 29.00 0.2 1 293 28 28 LYS CE C 42.444 0.2 1 294 28 28 LYS CG C 24.8 0.2 1 295 28 28 LYS N N 117.7 0.2 1 296 29 29 VAL H H 7.583 0.02 1 297 29 29 VAL HA H 3.520 0.02 1 298 29 29 VAL HB H 1.519 0.02 1 299 29 29 VAL HG1 H 0.461 0.02 1 300 29 29 VAL HG2 H 0.445 0.02 1 301 29 29 VAL C C 176.41 0.2 1 302 29 29 VAL CA C 63.741 0.2 1 303 29 29 VAL CB C 31.84 0.2 1 304 29 29 VAL CG1 C 20.52 0.2 1 305 29 29 VAL CG2 C 23.13 0.2 1 306 29 29 VAL N N 119.2 0.2 1 307 30 30 ALA H H 8.543 0.02 1 308 30 30 ALA HA H 4.215 0.02 1 309 30 30 ALA HB H 1.379 0.02 1 310 30 30 ALA C C 177.71 0.2 1 311 30 30 ALA CA C 52.33 0.2 1 312 30 30 ALA CB C 19.17 0.2 1 313 30 30 ALA N N 131.1 0.2 1 314 31 31 GLN H H 8.982 0.02 1 315 31 31 GLN HA H 4.162 0.02 1 316 31 31 GLN HB2 H 2.291 0.02 2 317 31 31 GLN HB3 H 2.203 0.02 2 318 31 31 GLN HE21 H 6.77 0.02 2 319 31 31 GLN HE22 H 7.467 0.02 2 320 31 31 GLN HG2 H 2.274 0.02 2 321 31 31 GLN HG3 H 2.274 0.02 2 322 31 31 GLN C C 176.67 0.2 1 323 31 31 GLN CA C 56.1 0.2 1 324 31 31 GLN CB C 27.39 0.2 1 325 31 31 GLN CG C 34.390 0.2 1 326 31 31 GLN N N 117.3 0.2 1 327 31 31 GLN NE2 N 111.5 0.2 1 328 32 32 ALA H H 8.029 0.02 1 329 32 32 ALA HA H 3.738 0.02 1 330 32 32 ALA HB H 1.348 0.02 1 331 32 32 ALA C C 178.7 0.2 1 332 32 32 ALA CA C 55.01 0.2 1 333 32 32 ALA CB C 18.647 0.2 1 334 32 32 ALA N N 119.9 0.2 1 335 33 33 GLU H H 9.338 0.02 1 336 33 33 GLU HA H 4.037 0.02 1 337 33 33 GLU HB2 H 1.644 0.02 2 338 33 33 GLU HB3 H 1.644 0.02 2 339 33 33 GLU HG2 H 1.941 0.02 2 340 33 33 GLU HG3 H 1.773 0.02 2 341 33 33 GLU C C 176.37 0.2 1 342 33 33 GLU CA C 58.28 0.2 1 343 33 33 GLU CB C 28.67 0.2 1 344 33 33 GLU CG C 35.81 0.2 1 345 33 33 GLU N N 116.8 0.2 1 346 34 34 TYR H H 8.063 0.02 1 347 34 34 TYR HA H 4.82 0.02 1 348 34 34 TYR HB2 H 3.482 0.02 2 349 34 34 TYR HB3 H 2.858 0.02 2 350 34 34 TYR HD1 H 7.067 0.02 2 351 34 34 TYR HD2 H 7.067 0.02 2 352 34 34 TYR HE1 H 6.802 0.02 2 353 34 34 TYR HE2 H 6.802 0.02 2 354 34 34 TYR C C 175.46 0.2 1 355 34 34 TYR CA C 56.8 0.2 1 356 34 34 TYR CB C 39.81 0.2 1 357 34 34 TYR CD1 C 133.0 0.2 2 358 34 34 TYR CD2 C 133.0 0.2 2 359 34 34 TYR CE1 C 117.86 0.2 2 360 34 34 TYR CE2 C 117.86 0.2 2 361 34 34 TYR N N 116.10 0.2 1 362 35 35 VAL H H 7.33 0.02 1 363 35 35 VAL HA H 4.689 0.02 1 364 35 35 VAL HB H 1.879 0.02 1 365 35 35 VAL HG1 H 0.625 0.02 2 366 35 35 VAL HG2 H 0.777 0.02 2 367 35 35 VAL C C 173.7 0.2 1 368 35 35 VAL CA C 61.55 0.2 1 369 35 35 VAL CB C 33.65 0.2 1 370 35 35 VAL CG1 C 21.01 0.2 2 371 35 35 VAL CG2 C 22.48 0.2 2 372 35 35 VAL N N 121.2 0.2 1 373 36 36 THR H H 8.879 0.02 1 374 36 36 THR HA H 4.696 0.02 1 375 36 36 THR HB H 3.98 0.02 1 376 36 36 THR HG2 H 1.293 0.02 1 377 36 36 THR C C 172.93 0.2 1 378 36 36 THR CA C 62.3 0.2 1 379 36 36 THR CB C 70.5 0.2 1 380 36 36 THR CG2 C 21.78 0.2 1 381 36 36 THR N N 126.8 0.2 1 382 37 37 VAL H H 9.616 0.02 1 383 37 37 VAL HA H 5.072 0.02 1 384 37 37 VAL HB H 1.613 0.02 1 385 37 37 VAL HG1 H 0.418 0.02 1 386 37 37 VAL HG2 H 0.631 0.02 1 387 37 37 VAL C C 174.82 0.2 1 388 37 37 VAL CA C 59.44 0.2 1 389 37 37 VAL CB C 35.270 0.2 1 390 37 37 VAL CG1 C 21.97 0.2 1 391 37 37 VAL CG2 C 21.60 0.2 1 392 37 37 VAL N N 127.6 0.2 1 393 38 38 GLU H H 8.934 0.02 1 394 38 38 GLU HA H 5.059 0.02 1 395 38 38 GLU HB2 H 1.839 0.02 2 396 38 38 GLU HB3 H 1.695 0.02 2 397 38 38 GLU HG2 H 1.855 0.02 2 398 38 38 GLU HG3 H 1.721 0.02 2 399 38 38 GLU C C 174.85 0.2 1 400 38 38 GLU CA C 53.989 0.2 1 401 38 38 GLU CB C 32.599 0.2 1 402 38 38 GLU CG C 36.071 0.2 1 403 38 38 GLU N N 126.7 0.2 1 404 39 39 LEU H H 9.004 0.02 1 405 39 39 LEU HA H 5.082 0.02 1 406 39 39 LEU HB2 H 1.943 0.02 2 407 39 39 LEU HB3 H 0.9298 0.02 2 408 39 39 LEU HD1 H 0.832 0.02 2 409 39 39 LEU HD2 H 0.869 0.02 2 410 39 39 LEU C C 175.89 0.2 1 411 39 39 LEU CA C 53.03 0.2 1 412 39 39 LEU CB C 45.64 0.2 1 413 39 39 LEU CD1 C 26.94 0.2 2 414 39 39 LEU CD2 C 24.07 0.2 2 415 39 39 LEU N N 128.7 0.2 1 416 40 40 ASN H H 10.21 0.02 1 417 40 40 ASN HA H 4.495 0.02 1 418 40 40 ASN HB2 H 2.993 0.02 2 419 40 40 ASN HB3 H 2.907 0.02 2 420 40 40 ASN HD21 H 7.317 0.02 2 421 40 40 ASN HD22 H 7.91 0.02 2 422 40 40 ASN C C 175.62 0.2 1 423 40 40 ASN CA C 54.54 0.2 1 424 40 40 ASN CB C 37.28 0.2 1 425 40 40 ASN N N 128.749 0.2 1 426 40 40 ASN ND2 N 116.0 0.2 1 427 41 41 GLY H H 8.913 0.02 1 428 41 41 GLY HA2 H 4.162 0.02 2 429 41 41 GLY HA3 H 3.625 0.02 2 430 41 41 GLY C C 173.38 0.2 1 431 41 41 GLY CA C 45.22 0.2 1 432 41 41 GLY N N 102.811 0.2 1 433 42 42 GLU H H 7.716 0.02 1 434 42 42 GLU HA H 4.655 0.02 1 435 42 42 GLU HB2 H 2.066 0.02 2 436 42 42 GLU HB3 H 1.906 0.02 2 437 42 42 GLU HG2 H 2.277 0.02 2 438 42 42 GLU HG3 H 2.104 0.02 2 439 42 42 GLU C C 175.30 0.2 1 440 42 42 GLU CA C 54.190 0.2 1 441 42 42 GLU CB C 31.77 0.2 1 442 42 42 GLU CG C 35.70 0.2 1 443 42 42 GLU N N 120.731 0.2 1 444 43 43 VAL H H 8.872 0.02 1 445 43 43 VAL HA H 4.025 0.02 1 446 43 43 VAL HB H 1.965 0.02 1 447 43 43 VAL HG1 H 0.885 0.02 2 448 43 43 VAL HG2 H 0.972 0.02 2 449 43 43 VAL C C 176.26 0.2 1 450 43 43 VAL CA C 64.11 0.2 1 451 43 43 VAL CB C 31.5 0.2 1 452 43 43 VAL CG1 C 21.63 0.2 2 453 43 43 VAL CG2 C 22.32 0.2 2 454 43 43 VAL N N 126.8 0.2 1 455 44 44 LEU H H 8.81 0.02 1 456 44 44 LEU HA H 4.656 0.02 1 457 44 44 LEU HB2 H 2.053 0.02 2 458 44 44 LEU HB3 H 1.591 0.02 2 459 44 44 LEU HD1 H 0.91 0.02 2 460 44 44 LEU HD2 H 0.91 0.02 2 461 44 44 LEU HG H 0.87 0.02 1 462 44 44 LEU C C 177.62 0.2 1 463 44 44 LEU CA C 53.750 0.2 1 464 44 44 LEU CB C 44.08 0.2 1 465 44 44 LEU CD1 C 22.76 0.2 2 466 44 44 LEU CD2 C 22.76 0.2 2 467 44 44 LEU CG C 27.599 0.2 1 468 44 44 LEU N N 129.2 0.2 1 469 45 45 GLU H H 8.742 0.02 1 470 45 45 GLU HA H 4.465 0.02 1 471 45 45 GLU HB2 H 2.208 0.02 2 472 45 45 GLU HB3 H 1.89 0.02 2 473 45 45 GLU HG2 H 2.409 0.02 2 474 45 45 GLU HG3 H 2.332 0.02 2 475 45 45 GLU C C 177.44 0.2 1 476 45 45 GLU CA C 55.27 0.2 1 477 45 45 GLU CB C 29.83 0.2 1 478 45 45 GLU CG C 36.089 0.2 1 479 45 45 GLU N N 122.5 0.2 1 480 46 46 ARG H H 8.674 0.02 1 481 46 46 ARG HA H 2.384 0.02 1 482 46 46 ARG HB2 H 1.545 0.02 2 483 46 46 ARG HB3 H 1.38 0.02 2 484 46 46 ARG HD2 H 2.843 0.02 2 485 46 46 ARG HD3 H 2.843 0.02 2 486 46 46 ARG HG2 H 1.214 0.02 2 487 46 46 ARG HG3 H 1.214 0.02 2 488 46 46 ARG C C 179.08 0.2 1 489 46 46 ARG CA C 58.15 0.2 1 490 46 46 ARG CB C 29.05 0.2 1 491 46 46 ARG CD C 42.47 0.2 1 492 46 46 ARG CG C 27.01 0.2 1 493 46 46 ARG N N 124.6 0.2 1 494 47 47 GLU H H 9.01 0.02 1 495 47 47 GLU HA H 4.008 0.02 1 496 47 47 GLU HB2 H 2.018 0.02 2 497 47 47 GLU HB3 H 2.018 0.02 2 498 47 47 GLU HG2 H 2.356 0.02 2 499 47 47 GLU HG3 H 2.238 0.02 2 500 47 47 GLU C C 176.7 0.2 1 501 47 47 GLU CA C 58.72 0.2 1 502 47 47 GLU CB C 28.59 0.2 1 503 47 47 GLU CG C 36.57 0.2 1 504 47 47 GLU N N 117.3 0.2 1 505 48 48 ALA H H 8.011 0.02 1 506 48 48 ALA HA H 4.749 0.02 1 507 48 48 ALA HB H 1.598 0.02 1 508 48 48 ALA C C 180.07 0.2 1 509 48 48 ALA CA C 51.78 0.2 1 510 48 48 ALA CB C 19.390 0.2 1 511 48 48 ALA N N 120.2 0.2 1 512 49 49 PHE H H 8.002 0.02 1 513 49 49 PHE HA H 4.305 0.02 1 514 49 49 PHE HB2 H 3.327 0.02 1 515 49 49 PHE HB3 H 3.420 0.02 1 516 49 49 PHE HD1 H 7.046 0.02 2 517 49 49 PHE HD2 H 7.046 0.02 2 518 49 49 PHE HE1 H 7.203 0.02 2 519 49 49 PHE HE2 H 7.203 0.02 2 520 49 49 PHE C C 177.71 0.2 1 521 49 49 PHE CA C 59.969 0.2 1 522 49 49 PHE CB C 36.82 0.2 1 523 49 49 PHE CD1 C 129.618 0.2 2 524 49 49 PHE CD2 C 129.618 0.2 2 525 49 49 PHE CE1 C 131.501 0.2 2 526 49 49 PHE CE2 C 131.501 0.2 2 527 49 49 PHE N N 123.801 0.2 1 528 50 50 ASP H H 8.558 0.02 1 529 50 50 ASP HA H 4.561 0.02 1 530 50 50 ASP HB2 H 2.7 0.02 2 531 50 50 ASP HB3 H 2.7 0.02 2 532 50 50 ASP C C 176.61 0.2 1 533 50 50 ASP CA C 56.10 0.2 1 534 50 50 ASP CB C 40.35 0.2 1 535 50 50 ASP N N 115.5 0.2 1 536 51 51 ALA H H 7.539 0.02 1 537 51 51 ALA HA H 4.498 0.02 1 538 51 51 ALA HB H 1.475 0.02 1 539 51 51 ALA C C 177.37 0.2 1 540 51 51 ALA CA C 51.85 0.2 1 541 51 51 ALA CB C 20.28 0.2 1 542 51 51 ALA N N 119.5 0.2 1 543 52 52 THR H H 7.503 0.02 1 544 52 52 THR HA H 4.376 0.02 1 545 52 52 THR HB H 4.046 0.02 1 546 52 52 THR HG2 H 1.149 0.02 1 547 52 52 THR C C 172.78 0.2 1 548 52 52 THR CA C 63.45 0.2 1 549 52 52 THR CB C 69.91 0.2 1 550 52 52 THR CG2 C 21.18 0.2 1 551 52 52 THR N N 117.7 0.2 1 552 53 53 THR H H 8.354 0.02 1 553 53 53 THR HA H 4.521 0.02 1 554 53 53 THR HB H 3.952 0.02 1 555 53 53 THR HG2 H 1.083 0.02 1 556 53 53 THR C C 173.0 0.2 1 557 53 53 THR CA C 62.11 0.2 1 558 53 53 THR CB C 70.38 0.2 1 559 53 53 THR CG2 C 22.27 0.2 1 560 53 53 THR N N 120.7 0.2 1 561 54 54 VAL H H 9.223 0.02 1 562 54 54 VAL HA H 4.256 0.02 1 563 54 54 VAL HB H 1.88 0.02 1 564 54 54 VAL HG1 H 0.739 0.02 2 565 54 54 VAL HG2 H 0.898 0.02 2 566 54 54 VAL C C 173.5 0.2 1 567 54 54 VAL CA C 61.330 0.2 1 568 54 54 VAL CB C 33.09 0.2 1 569 54 54 VAL CG1 C 21.43 0.2 2 570 54 54 VAL CG2 C 22.14 0.2 2 571 54 54 VAL N N 126.2 0.2 1 572 55 55 LYS H H 9.074 0.02 1 573 55 55 LYS HA H 4.847 0.02 1 574 55 55 LYS HB2 H 1.864 0.02 2 575 55 55 LYS HB3 H 1.702 0.02 2 576 55 55 LYS HD2 H 1.640 0.02 2 577 55 55 LYS HD3 H 1.640 0.02 2 578 55 55 LYS HE2 H 3.04 0.02 2 579 55 55 LYS HE3 H 3.04 0.02 2 580 55 55 LYS HG2 H 1.487 0.02 2 581 55 55 LYS HG3 H 1.271 0.02 2 582 55 55 LYS C C 174.61 0.2 1 583 55 55 LYS CA C 54.265 0.2 1 584 55 55 LYS CB C 36.111 0.2 1 585 55 55 LYS CD C 29.005 0.2 1 586 55 55 LYS CE C 42.297 0.2 1 587 55 55 LYS CG C 23.547 0.2 1 588 55 55 LYS N N 124.7 0.2 1 589 56 56 ASP H H 8.111 0.02 1 590 56 56 ASP HA H 4.553 0.02 1 591 56 56 ASP HB2 H 2.704 0.02 2 592 56 56 ASP HB3 H 2.633 0.02 2 593 56 56 ASP C C 177.72 0.2 1 594 56 56 ASP CA C 56.040 0.2 1 595 56 56 ASP CB C 43.07 0.2 1 596 56 56 ASP N N 116.7 0.2 1 597 57 57 GLY H H 9.33 0.02 1 598 57 57 GLY HA2 H 4.343 0.02 2 599 57 57 GLY HA3 H 3.652 0.02 2 600 57 57 GLY C C 175.14 0.2 1 601 57 57 GLY CA C 44.869 0.2 1 602 57 57 GLY N N 113.9 0.2 1 603 58 58 ASP H H 8.104 0.02 1 604 58 58 ASP HA H 4.808 0.02 1 605 58 58 ASP HB2 H 2.912 0.02 2 606 58 58 ASP HB3 H 2.349 0.02 2 607 58 58 ASP C C 174.1 0.2 1 608 58 58 ASP CA C 55.7 0.2 1 609 58 58 ASP CB C 42.08 0.2 1 610 58 58 ASP N N 122.6 0.2 1 611 59 59 ALA H H 8.326 0.02 1 612 59 59 ALA HA H 5.208 0.02 1 613 59 59 ALA HB H 1.356 0.02 1 614 59 59 ALA C C 174.35 0.2 1 615 59 59 ALA CA C 50.11 0.2 1 616 59 59 ALA CB C 20.76 0.2 1 617 59 59 ALA N N 121.1 0.2 1 618 60 60 VAL H H 9.061 0.02 1 619 60 60 VAL HA H 4.117 0.02 1 620 60 60 VAL HB H 1.875 0.02 1 621 60 60 VAL HG1 H 0.7824 0.02 1 622 60 60 VAL HG2 H 0.558 0.02 1 623 60 60 VAL C C 174.3 0.2 1 624 60 60 VAL CA C 61.83 0.2 1 625 60 60 VAL CB C 33.640 0.2 1 626 60 60 VAL CG1 C 20.68 0.2 1 627 60 60 VAL CG2 C 22.59 0.2 1 628 60 60 VAL N N 121.8 0.2 1 629 61 61 GLU H H 9.027 0.02 1 630 61 61 GLU HA H 4.778 0.02 1 631 61 61 GLU HB2 H 1.733 0.02 2 632 61 61 GLU HB3 H 1.969 0.02 2 633 61 61 GLU HG2 H 2.02 0.02 2 634 61 61 GLU HG3 H 2.196 0.02 2 635 61 61 GLU C C 176.2 0.2 1 636 61 61 GLU CA C 54.152 0.2 1 637 61 61 GLU CB C 32.477 0.2 1 638 61 61 GLU CG C 35.798 0.2 1 639 61 61 GLU N N 123.90 0.2 1 640 62 62 PHE H H 9.075 0.02 1 641 62 62 PHE HA H 5.317 0.02 1 642 62 62 PHE HB2 H 2.986 0.02 2 643 62 62 PHE HB3 H 2.754 0.02 2 644 62 62 PHE HD1 H 7.058 0.02 2 645 62 62 PHE HD2 H 7.058 0.02 2 646 62 62 PHE HE1 H 6.959 0.02 2 647 62 62 PHE HE2 H 6.959 0.02 2 648 62 62 PHE HZ H 6.780 0.02 1 649 62 62 PHE C C 174.49 0.2 1 650 62 62 PHE CA C 54.910 0.2 1 651 62 62 PHE CB C 39.64 0.2 1 652 62 62 PHE CD1 C 131.039 0.2 2 653 62 62 PHE CD2 C 131.039 0.2 2 654 62 62 PHE CE1 C 130.989 0.2 2 655 62 62 PHE CE2 C 130.989 0.2 2 656 62 62 PHE CZ C 128.1 0.2 1 657 62 62 PHE N N 122.0 0.2 1 658 63 63 LEU H H 8.996 0.02 1 659 63 63 LEU HA H 4.643 0.02 1 660 63 63 LEU HB2 H 1.428 0.02 2 661 63 63 LEU HB3 H 1.259 0.02 2 662 63 63 LEU HD1 H 0.778 0.02 2 663 63 63 LEU HD2 H 0.766 0.02 2 664 63 63 LEU HG H 1.417 0.02 1 665 63 63 LEU C C 175.03 0.2 2 666 63 63 LEU CA C 53.63 0.2 1 667 63 63 LEU CB C 44.68 0.2 1 668 63 63 LEU CD1 C 25.52 0.2 2 669 63 63 LEU CD2 C 23.98 0.2 2 670 63 63 LEU CG C 27.27 0.2 1 671 63 63 LEU N N 125.00 0.2 1 672 64 64 TYR H H 8.669 0.02 1 673 64 64 TYR HA H 4.758 0.02 1 674 64 64 TYR HB2 H 2.884 0.02 2 675 64 64 TYR HB3 H 2.7 0.02 2 676 64 64 TYR HD1 H 7.038 0.02 2 677 64 64 TYR HD2 H 7.038 0.02 2 678 64 64 TYR HE1 H 6.794 0.02 2 679 64 64 TYR HE2 H 6.794 0.02 2 680 64 64 TYR C C 175.63 0.2 1 681 64 64 TYR CA C 57.46 0.2 1 682 64 64 TYR CB C 39.69 0.2 1 683 64 64 TYR CD1 C 133.210 0.2 2 684 64 64 TYR CD2 C 133.210 0.2 2 685 64 64 TYR CE1 C 118.117 0.2 2 686 64 64 TYR CE2 C 118.117 0.2 2 687 64 64 TYR N N 120.1 0.2 1 688 65 65 PHE H H 8.688 0.02 1 689 65 65 PHE HA H 4.777 0.02 1 690 65 65 PHE HB2 H 3.166 0.02 2 691 65 65 PHE HB3 H 3.012 0.02 2 692 65 65 PHE HD1 H 7.239 0.02 2 693 65 65 PHE HD2 H 7.239 0.02 2 694 65 65 PHE HE1 H 7.046 0.02 2 695 65 65 PHE HE2 H 7.046 0.02 2 696 65 65 PHE HZ H 7.298 0.02 1 697 65 65 PHE C C 175.94 0.2 1 698 65 65 PHE CA C 57.325 0.2 1 699 65 65 PHE CB C 39.34 0.2 1 700 65 65 PHE CD1 C 131.587 0.2 2 701 65 65 PHE CD2 C 131.587 0.2 2 702 65 65 PHE CE1 C 132.978 0.2 2 703 65 65 PHE CE2 C 132.978 0.2 2 704 65 65 PHE CZ C 129.9 0.2 1 705 65 65 PHE N N 122.1 0.2 1 706 66 66 MET H H 8.611 0.02 1 707 66 66 MET HA H 4.537 0.02 1 708 66 66 MET HB2 H 2.084 0.02 2 709 66 66 MET HB3 H 1.943 0.02 2 710 66 66 MET HG2 H 2.504 0.02 2 711 66 66 MET HG3 H 2.42 0.02 2 712 66 66 MET C C 176.63 0.2 1 713 66 66 MET CA C 55.37 0.2 1 714 66 66 MET CB C 32.71 0.2 1 715 66 66 MET CG C 32.13 0.2 1 716 66 66 MET N N 121.7 0.2 1 717 67 67 GLY H H 8.213 0.02 1 718 67 67 GLY HA2 H 3.928 0.02 2 719 67 67 GLY HA3 H 3.928 0.02 2 720 67 67 GLY C C 174.80 0.2 1 721 67 67 GLY CA C 45.359 0.2 1 722 67 67 GLY N N 109.6 0.2 1 723 68 68 GLY H H 8.353 0.02 1 724 68 68 GLY HA2 H 4.862 0.02 2 725 68 68 GLY HA3 H 4.861 0.02 2 726 68 68 GLY C C 174.76 0.2 1 727 68 68 GLY CA C 45.402 0.2 1 728 68 68 GLY N N 108.6 0.2 1 729 69 69 GLY H H 8.406 0.02 1 730 69 69 GLY HA2 H 3.953 0.02 2 731 69 69 GLY HA3 H 3.953 0.02 2 732 69 69 GLY C C 174.07 0.2 1 733 69 69 GLY CA C 45.242 0.2 1 734 69 69 GLY N N 109.1 0.2 1 735 70 70 LYS H H 8.153 0.02 1 736 70 70 LYS HA H 4.255 0.02 1 737 70 70 LYS HB2 H 1.794 0.02 2 738 70 70 LYS HB3 H 1.703 0.02 2 739 70 70 LYS HD2 H 1.652 0.02 2 740 70 70 LYS HD3 H 1.652 0.02 2 741 70 70 LYS HE2 H 2.99 0.02 2 742 70 70 LYS HE3 H 2.99 0.02 2 743 70 70 LYS HG2 H 1.383 0.02 2 744 70 70 LYS HG3 H 1.383 0.02 2 745 70 70 LYS C C 176.49 0.2 1 746 70 70 LYS CA C 56.37 0.2 1 747 70 70 LYS CB C 33.13 0.2 1 748 70 70 LYS CD C 29.150 0.2 1 749 70 70 LYS CE C 42.238 0.2 1 750 70 70 LYS CG C 24.78 0.2 1 751 70 70 LYS N N 120.5 0.2 1 752 71 71 LEU H H 8.253 0.02 1 753 71 71 LEU HA H 4.285 0.02 1 754 71 71 LEU HB2 H 1.534 0.02 2 755 71 71 LEU HB3 H 1.45 0.02 2 756 71 71 LEU HD1 H 0.813 0.02 2 757 71 71 LEU HD2 H 0.761 0.02 2 758 71 71 LEU HG H 1.51 0.02 1 759 71 71 LEU C C 177.11 0.2 1 760 71 71 LEU CA C 55.12 0.2 1 761 71 71 LEU CB C 42.236 0.2 1 762 71 71 LEU CD1 C 24.890 0.2 2 763 71 71 LEU CD2 C 23.59 0.2 2 764 71 71 LEU CG C 26.96 0.2 1 765 71 71 LEU N N 122.905 0.2 1 766 72 72 GLU H H 8.343 0.02 1 767 72 72 GLU HA H 4.238 0.02 1 768 72 72 GLU HB2 H 1.920 0.02 2 769 72 72 GLU HB3 H 1.840 0.02 2 770 72 72 GLU HG2 H 2.18 0.02 2 771 72 72 GLU HG3 H 2.14 0.02 2 772 72 72 GLU C C 176.1 0.2 1 773 72 72 GLU CA C 56.76 0.2 1 774 72 72 GLU CB C 30.619 0.2 1 775 72 72 GLU CG C 36.12 0.2 1 776 72 72 GLU N N 121.50 0.2 1 777 73 73 HIS H H 8.404 0.02 1 778 73 73 HIS HA H 4.593 0.02 1 779 73 73 HIS HB2 H 3.003 0.02 2 780 73 73 HIS HB3 H 3.076 0.02 2 781 73 73 HIS C C 173.84 0.2 1 782 73 73 HIS CA C 55.777 0.2 1 783 73 73 HIS CB C 30.08 0.2 1 784 73 73 HIS N N 119.733 0.2 1 785 74 74 HIS H H 8.213 0.02 1 786 74 74 HIS CA C 57.175 0.2 1 787 74 74 HIS CB C 30.671 0.2 1 788 74 74 HIS N N 125.387 0.2 1 stop_ save_