data_15822 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of A3DK08 protein from Clostridium thermocellum: Northeast Structural Genomics Consortium Target CmR9 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swapna G V.T . 2 Huang Wang . . 3 Jiang Mei . . 4 Foote Erika L. . 5 Xiao Rong . . 6 Nair Rajesh . . 7 Everett John . . 8 Acton Thomas B. . 9 Rost Burkhard . . 10 Montelione Gaetano T. . stop_ _BMRB_accession_number 15822 _BMRB_flat_file_name bmr15822.str _Entry_type new _Submission_date 2008-06-24 _Accession_date 2008-06-24 _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" 503 "13C chemical shifts" 305 "15N chemical shifts" 73 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR Solution Structure of A3DK08 protein from Clostridium thermocellum: Northeast Structural Genomics Consortium Target CmR9 ; _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 Swapna G V.T . 2 Huang Wang . . 3 Jiang Mei . . 4 Foote Erika L. . 5 Xiao Rong . . 6 Nair Rajesh . . 7 Everett John . . 8 Acton Thomas B. . 9 Rost Burkhard . . 10 Montelione Gaetano . . stop_ _Journal_abbreviation "Not known" _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "A3DK08 PROTEIN" loop_ _Mol_system_component_name _Mol_label entity $A3DK08_Protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_A3DK08_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A3DK08_Protein _Molecular_mass 9053.35 _Mol_thiol_state "all free" _Residue_count 76 _Mol_residue_sequence ; MKITKDMIIADVLQMDRGTA PIFINNGMHCLGCPSSMGES IEDACAVHGIDADKLVKELN EYFEKKEVLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ILE 4 THR 5 LYS 6 ASP 7 MET 8 ILE 9 ILE 10 ALA 11 ASP 12 VAL 13 LEU 14 GLN 15 MET 16 ASP 17 ARG 18 GLY 19 THR 20 ALA 21 PRO 22 ILE 23 PHE 24 ILE 25 ASN 26 ASN 27 GLY 28 MET 29 HIS 30 CYS 31 LEU 32 GLY 33 CYS 34 PRO 35 SER 36 SER 37 MET 38 GLY 39 GLU 40 SER 41 ILE 42 GLU 43 ASP 44 ALA 45 CYS 46 ALA 47 VAL 48 HIS 49 GLY 50 ILE 51 ASP 52 ALA 53 ASP 54 LYS 55 LEU 56 VAL 57 LYS 58 GLU 59 LEU 60 ASN 61 GLU 62 TYR 63 PHE 64 GLU 65 LYS 66 LYS 67 GLU 68 VAL 69 LEU 70 GLU 71 HIS 72 HIS 73 HIS 74 HIS 75 HIS 76 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 $A3DK08_Protein "Clostridium thermocellum" 1515 Bacteria ? Clostridium thermocellum Cthe_3092 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 $A3DK08_Protein "recombinant technology" ? Escherichia coli BL21(DE3)+magic Vector "pET 21-23C" stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.91mM protein, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A3DK08_Protein 0.91 mM "[U-100% 13C; U-100% 15N]" DTT 10 mM "natural abundance" DSS 50 uM "natural abundance" NaN3 0.02 % "natural abundance" CaCl2 2 mM "natural abundance" NaCl 100 mM "natural abundance" MES 20 mM "natural abundance" "protease inhibitor" 1x mM "natural abundance" H2O 90 % "natural abundance" D2O 10 % "[U-100% 2H]" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.05mM protein, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A3DK08_Protein 1.05 mM "[U-10% 13C; U-99% 15N]" DTT 10 mM "natural abundance" DSS 50 uM "natural abundance" NaN3 0.02 % "natural abundance" CaCl2 2 mM "natural abundance" NaCl 100 mM "natural abundance" MES 20 mM "natural abundance" "protease inhibitor" 1x 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_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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details "Equipped with Chilliprobe" save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details "Equipped with Cryoprobe" 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _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_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C 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_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _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 ? ? ? 1.00 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_ _Experiment_label "2D 1H-15N HSQC" "2D 1H-13C HSQC" "3D CBCA(CO)NH" "3D HNCACB" "3D HNCO" "3D HBHA(CO)NH" "3D HCCH-TOCSY" stop_ loop_ _Sample_label $sample_1 $sample_2 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 3.974 0.02 1 2 1 1 MET HB2 H 1.86 0.02 2 3 1 1 MET HB3 H 1.909 0.02 2 4 1 1 MET HE H 1.926 0.02 1 5 1 1 MET HG2 H 2.267 0.02 2 6 1 1 MET HG3 H 2.207 0.02 2 7 1 1 MET C C 171.602 0.2 1 8 1 1 MET CA C 54.75 0.2 1 9 1 1 MET CB C 32.648 0.2 1 10 1 1 MET CE C 16.76 0.2 1 11 1 1 MET CG C 30.636 0.2 1 12 2 2 LYS H H 8.383 0.02 1 13 2 2 LYS HA H 4.314 0.02 1 14 2 2 LYS HB2 H 1.665 0.02 2 15 2 2 LYS HB3 H 1.665 0.02 2 16 2 2 LYS HD2 H 1.543 0.02 2 17 2 2 LYS HD3 H 1.543 0.02 2 18 2 2 LYS HE2 H 2.84 0.02 2 19 2 2 LYS HE3 H 2.84 0.02 2 20 2 2 LYS HG2 H 1.205 0.02 2 21 2 2 LYS HG3 H 1.313 0.02 2 22 2 2 LYS C C 175.001 0.2 1 23 2 2 LYS CA C 56.188 0.2 1 24 2 2 LYS CB C 33.481 0.2 1 25 2 2 LYS CD C 28.857 0.2 1 26 2 2 LYS CE C 41.99 0.2 1 27 2 2 LYS CG C 24.598 0.2 1 28 2 2 LYS N N 124.593 0.2 1 29 3 3 ILE H H 9.639 0.02 1 30 3 3 ILE HA H 4.510 0.02 1 31 3 3 ILE HB H 1.929 0.02 1 32 3 3 ILE HD1 H 0.596 0.02 1 33 3 3 ILE HG12 H 1.61 0.02 2 34 3 3 ILE HG13 H 1.246 0.02 2 35 3 3 ILE HG2 H 0.935 0.02 1 36 3 3 ILE C C 176.337 0.2 1 37 3 3 ILE CA C 58.009 0.2 1 38 3 3 ILE CB C 36.405 0.2 1 39 3 3 ILE CD1 C 10.194 0.2 1 40 3 3 ILE CG1 C 27.87 0.2 1 41 3 3 ILE CG2 C 18.58 0.2 1 42 3 3 ILE N N 124.160 0.2 1 43 4 4 THR H H 7.637 0.02 1 44 4 4 THR HA H 4.795 0.02 1 45 4 4 THR HB H 4.405 0.02 1 46 4 4 THR HG2 H 1.105 0.02 1 47 4 4 THR C C 175.818 0.2 1 48 4 4 THR CA C 59.550 0.2 1 49 4 4 THR CB C 71.365 0.2 1 50 4 4 THR CG2 C 22.141 0.2 1 51 4 4 THR N N 115.631 0.2 1 52 5 5 LYS H H 9.100 0.02 1 53 5 5 LYS HA H 3.910 0.02 1 54 5 5 LYS HB2 H 1.736 0.02 2 55 5 5 LYS HB3 H 1.79 0.02 2 56 5 5 LYS HD2 H 1.480 0.02 2 57 5 5 LYS HD3 H 1.480 0.02 2 58 5 5 LYS HE2 H 2.889 0.02 2 59 5 5 LYS HE3 H 2.889 0.02 2 60 5 5 LYS HG2 H 1.450 0.02 2 61 5 5 LYS HG3 H 1.450 0.02 2 62 5 5 LYS C C 173.504 0.2 1 63 5 5 LYS CA C 58.73 0.2 1 64 5 5 LYS CB C 32.584 0.2 1 65 5 5 LYS CD C 29.58 0.2 1 66 5 5 LYS CE C 41.995 0.2 1 67 5 5 LYS CG C 24.330 0.2 1 68 5 5 LYS N N 117.257 0.2 1 69 6 6 ASP H H 8.542 0.02 1 70 6 6 ASP HA H 4.577 0.02 1 71 6 6 ASP HB2 H 2.653 0.02 2 72 6 6 ASP HB3 H 2.653 0.02 2 73 6 6 ASP C C 176.227 0.2 1 74 6 6 ASP CA C 53.772 0.2 1 75 6 6 ASP CB C 40.478 0.2 1 76 6 6 ASP N N 115.528 0.2 1 77 7 7 MET H H 7.545 0.02 1 78 7 7 MET HA H 4.037 0.02 1 79 7 7 MET HB2 H 1.981 0.02 2 80 7 7 MET HB3 H 1.981 0.02 2 81 7 7 MET HE H 2.224 0.02 1 82 7 7 MET HG2 H 2.476 0.02 2 83 7 7 MET HG3 H 2.967 0.02 2 84 7 7 MET C C 174.214 0.2 1 85 7 7 MET CA C 57.578 0.2 1 86 7 7 MET CB C 33.295 0.2 1 87 7 7 MET CE C 17.68 0.2 1 88 7 7 MET CG C 33.86 0.2 1 89 7 7 MET N N 119.925 0.2 1 90 8 8 ILE H H 8.721 0.02 1 91 8 8 ILE HA H 4.110 0.02 1 92 8 8 ILE HB H 1.978 0.02 1 93 8 8 ILE HD1 H 0.692 0.02 1 94 8 8 ILE HG12 H 1.379 0.02 2 95 8 8 ILE HG13 H 1.488 0.02 2 96 8 8 ILE HG2 H 0.940 0.02 1 97 8 8 ILE C C 178.731 0.2 1 98 8 8 ILE CA C 59.06 0.2 1 99 8 8 ILE CB C 36.472 0.2 1 100 8 8 ILE CD1 C 9.856 0.2 1 101 8 8 ILE CG1 C 27.727 0.2 1 102 8 8 ILE CG2 C 18.349 0.2 1 103 8 8 ILE N N 121.085 0.2 1 104 9 9 ILE H H 8.522 0.02 1 105 9 9 ILE HA H 3.238 0.02 1 106 9 9 ILE HB H 1.910 0.02 1 107 9 9 ILE HD1 H 0.685 0.02 1 108 9 9 ILE HG12 H 1.722 0.02 2 109 9 9 ILE HG13 H 0.735 0.02 2 110 9 9 ILE HG2 H 0.195 0.02 1 111 9 9 ILE C C 178.227 0.2 1 112 9 9 ILE CA C 67.72 0.2 1 113 9 9 ILE CB C 37.078 0.2 1 114 9 9 ILE CD1 C 14.07 0.2 1 115 9 9 ILE CG1 C 30.74 0.2 1 116 9 9 ILE CG2 C 16.420 0.2 1 117 9 9 ILE N N 128.907 0.2 1 118 10 10 ALA H H 8.578 0.02 1 119 10 10 ALA HA H 3.837 0.02 1 120 10 10 ALA HB H 1.306 0.02 1 121 10 10 ALA C C 179.790 0.2 1 122 10 10 ALA CA C 55.447 0.2 1 123 10 10 ALA CB C 19.000 0.2 1 124 10 10 ALA N N 118.416 0.2 1 125 11 11 ASP H H 7.10 0.02 1 126 11 11 ASP HA H 4.38 0.02 1 127 11 11 ASP HB2 H 3.037 0.02 2 128 11 11 ASP HB3 H 2.612 0.02 2 129 11 11 ASP C C 178.903 0.2 1 130 11 11 ASP CA C 56.979 0.2 1 131 11 11 ASP CB C 39.520 0.2 1 132 11 11 ASP N N 116.224 0.2 1 133 12 12 VAL H H 7.723 0.02 1 134 12 12 VAL HA H 3.862 0.02 1 135 12 12 VAL HB H 2.461 0.02 1 136 12 12 VAL HG1 H 1.351 0.02 1 137 12 12 VAL HG2 H 1.154 0.02 1 138 12 12 VAL C C 177.664 0.2 1 139 12 12 VAL CA C 66.656 0.2 1 140 12 12 VAL CB C 31.98 0.2 1 141 12 12 VAL CG1 C 22.109 0.2 1 142 12 12 VAL CG2 C 22.978 0.2 1 143 12 12 VAL N N 123.054 0.2 1 144 13 13 LEU H H 7.995 0.02 1 145 13 13 LEU HA H 3.945 0.02 1 146 13 13 LEU HB2 H 1.327 0.02 2 147 13 13 LEU HB3 H 1.623 0.02 2 148 13 13 LEU HD1 H 0.639 0.02 1 149 13 13 LEU HD2 H 0.783 0.02 1 150 13 13 LEU HG H 1.476 0.02 1 151 13 13 LEU C C 175.458 0.2 1 152 13 13 LEU CA C 57.259 0.2 1 153 13 13 LEU CB C 42.14 0.2 1 154 13 13 LEU CD1 C 26.809 0.2 1 155 13 13 LEU CD2 C 23.12 0.2 1 156 13 13 LEU CG C 27.16 0.2 1 157 13 13 LEU N N 118.291 0.2 1 158 14 14 GLN H H 7.58 0.02 1 159 14 14 GLN HA H 3.988 0.02 1 160 14 14 GLN HB2 H 2.105 0.02 2 161 14 14 GLN HB3 H 2.170 0.02 2 162 14 14 GLN HE21 H 6.839 0.02 2 163 14 14 GLN HE22 H 7.454 0.02 2 164 14 14 GLN HG2 H 2.422 0.02 2 165 14 14 GLN HG3 H 2.422 0.02 2 166 14 14 GLN C C 178.311 0.2 1 167 14 14 GLN CA C 57.659 0.2 1 168 14 14 GLN CB C 28.70 0.2 1 169 14 14 GLN CG C 34.036 0.2 1 170 14 14 GLN N N 114.621 0.2 1 171 14 14 GLN NE2 N 112.00 0.2 1 172 15 15 MET H H 7.675 0.02 1 173 15 15 MET HA H 4.069 0.02 1 174 15 15 MET HB2 H 2.542 0.02 2 175 15 15 MET HB3 H 2.195 0.02 2 176 15 15 MET HE H 1.846 0.02 1 177 15 15 MET HG2 H 2.553 0.02 2 178 15 15 MET HG3 H 2.875 0.02 2 179 15 15 MET C C 177.780 0.2 1 180 15 15 MET CA C 59.42 0.2 1 181 15 15 MET CB C 33.423 0.2 1 182 15 15 MET CE C 16.98 0.2 1 183 15 15 MET CG C 32.05 0.2 1 184 15 15 MET N N 119.587 0.2 1 185 16 16 ASP H H 7.520 0.02 1 186 16 16 ASP HA H 4.613 0.02 1 187 16 16 ASP HB2 H 3.147 0.02 2 188 16 16 ASP HB3 H 2.857 0.02 2 189 16 16 ASP C C 175.706 0.2 1 190 16 16 ASP CA C 55.090 0.2 1 191 16 16 ASP CB C 43.46 0.2 1 192 16 16 ASP N N 113.838 0.2 1 193 17 17 ARG H H 9.352 0.02 1 194 17 17 ARG HA H 4.253 0.02 1 195 17 17 ARG HB2 H 1.944 0.02 2 196 17 17 ARG HB3 H 1.944 0.02 2 197 17 17 ARG HD2 H 3.193 0.02 2 198 17 17 ARG HD3 H 3.193 0.02 2 199 17 17 ARG HG2 H 1.826 0.02 2 200 17 17 ARG HG3 H 1.751 0.02 2 201 17 17 ARG C C 178.889 0.2 1 202 17 17 ARG CA C 58.566 0.2 1 203 17 17 ARG CB C 29.28 0.2 1 204 17 17 ARG CD C 43.124 0.2 1 205 17 17 ARG CG C 27.33 0.2 1 206 17 17 ARG N N 131.098 0.2 1 207 18 18 GLY H H 9.534 0.02 1 208 18 18 GLY HA2 H 3.857 0.02 2 209 18 18 GLY HA3 H 3.946 0.02 2 210 18 18 GLY C C 173.747 0.2 1 211 18 18 GLY CA C 45.82 0.2 1 212 18 18 GLY N N 111.218 0.2 1 213 19 19 THR H H 7.486 0.02 1 214 19 19 THR HA H 3.293 0.02 1 215 19 19 THR HB H 3.87 0.02 1 216 19 19 THR HG2 H 0.828 0.02 1 217 19 19 THR C C 177.067 0.2 1 218 19 19 THR CA C 63.09 0.2 1 219 19 19 THR CB C 69.96 0.2 1 220 19 19 THR CG2 C 24.41 0.2 1 221 19 19 THR N N 106.889 0.2 1 222 20 20 ALA H H 7.648 0.02 1 223 20 20 ALA HA H 4.246 0.02 1 224 20 20 ALA HB H 1.500 0.02 1 225 20 20 ALA CA C 57.78 0.2 1 226 20 20 ALA CB C 15.96 0.2 1 227 20 20 ALA N N 125.258 0.2 1 228 21 21 PRO HA H 4.169 0.02 1 229 21 21 PRO HB2 H 1.673 0.02 2 230 21 21 PRO HB3 H 2.269 0.02 2 231 21 21 PRO HD2 H 3.523 0.02 2 232 21 21 PRO HD3 H 3.649 0.02 2 233 21 21 PRO HG2 H 1.87 0.02 2 234 21 21 PRO HG3 H 1.925 0.02 2 235 21 21 PRO C C 177.812 0.2 1 236 21 21 PRO CA C 65.63 0.2 1 237 21 21 PRO CB C 31.22 0.2 1 238 21 21 PRO CD C 50.12 0.2 1 239 21 21 PRO CG C 28.25 0.2 1 240 22 22 ILE H H 7.12 0.02 1 241 22 22 ILE HA H 3.622 0.02 1 242 22 22 ILE HB H 1.644 0.02 1 243 22 22 ILE HD1 H 0.516 0.02 1 244 22 22 ILE HG12 H 0.903 0.02 2 245 22 22 ILE HG13 H 1.293 0.02 2 246 22 22 ILE HG2 H 0.470 0.02 1 247 22 22 ILE C C 179.561 0.2 1 248 22 22 ILE CA C 64.64 0.2 1 249 22 22 ILE CB C 37.20 0.2 1 250 22 22 ILE CD1 C 14.07 0.2 1 251 22 22 ILE CG1 C 28.54 0.2 1 252 22 22 ILE CG2 C 17.51 0.2 1 253 22 22 ILE N N 117.089 0.2 1 254 23 23 PHE H H 7.411 0.02 1 255 23 23 PHE HA H 3.919 0.02 1 256 23 23 PHE HB2 H 3.09 0.02 2 257 23 23 PHE HB3 H 3.257 0.02 2 258 23 23 PHE HD1 H 7.255 0.02 2 259 23 23 PHE HD2 H 7.255 0.02 2 260 23 23 PHE HE1 H 7.08 0.02 2 261 23 23 PHE HE2 H 7.08 0.02 2 262 23 23 PHE HZ H 6.917 0.02 1 263 23 23 PHE C C 178.486 0.2 1 264 23 23 PHE CA C 63.45 0.2 1 265 23 23 PHE CB C 38.74 0.2 1 266 23 23 PHE CD1 C 132.6 0.2 2 267 23 23 PHE CD2 C 132.6 0.2 2 268 23 23 PHE CE1 C 130.9 0.2 2 269 23 23 PHE CE2 C 130.9 0.2 2 270 23 23 PHE CZ C 129.3 0.2 1 271 23 23 PHE N N 118.753 0.2 1 272 24 24 ILE H H 8.077 0.02 1 273 24 24 ILE HA H 3.503 0.02 1 274 24 24 ILE HB H 1.717 0.02 1 275 24 24 ILE HD1 H 0.768 0.02 1 276 24 24 ILE HG12 H 1.117 0.02 2 277 24 24 ILE HG13 H 1.605 0.02 2 278 24 24 ILE HG2 H 0.816 0.02 1 279 24 24 ILE C C 180.431 0.2 1 280 24 24 ILE CA C 64.997 0.2 1 281 24 24 ILE CB C 38.11 0.2 1 282 24 24 ILE CD1 C 12.59 0.2 1 283 24 24 ILE CG1 C 29.219 0.2 1 284 24 24 ILE CG2 C 17.270 0.2 1 285 24 24 ILE N N 120.410 0.2 1 286 25 25 ASN H H 8.971 0.02 1 287 25 25 ASN HA H 4.453 0.02 1 288 25 25 ASN HB2 H 2.88 0.02 2 289 25 25 ASN HB3 H 2.79 0.02 2 290 25 25 ASN HD21 H 6.822 0.02 2 291 25 25 ASN HD22 H 7.612 0.02 2 292 25 25 ASN C C 176.784 0.2 1 293 25 25 ASN CA C 55.321 0.2 1 294 25 25 ASN CB C 37.88 0.2 1 295 25 25 ASN N N 120.191 0.2 1 296 25 25 ASN ND2 N 111.525 0.2 1 297 26 26 ASN H H 7.315 0.02 1 298 26 26 ASN HA H 4.601 0.02 1 299 26 26 ASN HB2 H 2.80 0.02 2 300 26 26 ASN HB3 H 2.551 0.02 2 301 26 26 ASN HD21 H 7.77 0.02 2 302 26 26 ASN HD22 H 7.87 0.02 2 303 26 26 ASN C C 173.732 0.2 1 304 26 26 ASN CA C 54.840 0.2 1 305 26 26 ASN CB C 40.89 0.2 1 306 26 26 ASN N N 116.5 0.2 1 307 26 26 ASN ND2 N 116.5 0.2 1 308 27 27 GLY H H 7.88 0.02 1 309 27 27 GLY HA2 H 4.305 0.02 2 310 27 27 GLY HA3 H 3.57 0.02 2 311 27 27 GLY CA C 45.308 0.2 1 312 27 27 GLY N N 104.918 0.2 1 313 28 28 MET H H 7.948 0.02 1 314 28 28 MET HA H 4.19 0.02 1 315 28 28 MET HB2 H 1.918 0.02 2 316 28 28 MET HB3 H 1.573 0.02 2 317 28 28 MET HE H 1.862 0.02 1 318 28 28 MET HG2 H 2.058 0.02 2 319 28 28 MET HG3 H 1.915 0.02 2 320 28 28 MET C C 174.147 0.2 1 321 28 28 MET CA C 54.335 0.2 1 322 28 28 MET CB C 31.978 0.2 1 323 28 28 MET CE C 18.65 0.2 1 324 28 28 MET CG C 32.45 0.2 1 325 28 28 MET N N 120.940 0.2 1 326 29 29 HIS H H 7.994 0.02 1 327 29 29 HIS HA H 4.592 0.02 1 328 29 29 HIS HB2 H 3.158 0.02 2 329 29 29 HIS HB3 H 2.99 0.02 2 330 29 29 HIS HD1 H 7.107 0.02 1 331 29 29 HIS C C 177.664 0.2 1 332 29 29 HIS CA C 56.178 0.2 1 333 29 29 HIS CB C 30.19 0.2 1 334 29 29 HIS N N 121.779 0.2 1 335 30 30 CYS H H 7.867 0.02 1 336 30 30 CYS HA H 4.555 0.02 1 337 30 30 CYS HB2 H 2.968 0.02 2 338 30 30 CYS HB3 H 2.665 0.02 2 339 30 30 CYS C C 174.265 0.2 1 340 30 30 CYS CA C 57.398 0.2 1 341 30 30 CYS CB C 28.234 0.2 1 342 30 30 CYS N N 116.2 0.2 1 343 31 31 LEU H H 7.845 0.02 1 344 31 31 LEU HA H 4.045 0.02 1 345 31 31 LEU HB2 H 1.564 0.02 2 346 31 31 LEU HB3 H 1.472 0.02 2 347 31 31 LEU HD1 H 0.713 0.02 1 348 31 31 LEU HD2 H 0.654 0.02 1 349 31 31 LEU HG H 1.497 0.02 1 350 31 31 LEU C C 177.285 0.2 1 351 31 31 LEU CA C 56.415 0.2 1 352 31 31 LEU CB C 41.172 0.2 1 353 31 31 LEU CD1 C 25.01 0.2 1 354 31 31 LEU CD2 C 23.84 0.2 1 355 31 31 LEU CG C 27.57 0.2 1 356 31 31 LEU N N 122.518 0.2 1 357 32 32 GLY H H 8.292 0.02 1 358 32 32 GLY HA2 H 3.852 0.02 2 359 32 32 GLY HA3 H 3.852 0.02 2 360 32 32 GLY C C 173.868 0.2 1 361 32 32 GLY CA C 45.182 0.2 1 362 32 32 GLY N N 108.193 0.2 1 363 33 33 CYS H H 7.747 0.02 1 364 33 33 CYS HA H 4.826 0.02 1 365 33 33 CYS HB2 H 2.942 0.02 2 366 33 33 CYS HB3 H 2.942 0.02 2 367 33 33 CYS CA C 56.005 0.2 1 368 33 33 CYS CB C 27.33 0.2 1 369 33 33 CYS N N 120.574 0.2 1 370 34 34 PRO HA H 4.179 0.02 1 371 34 34 PRO HB2 H 2.303 0.02 2 372 34 34 PRO HB3 H 1.932 0.02 2 373 34 34 PRO HD2 H 3.858 0.02 2 374 34 34 PRO HD3 H 3.885 0.02 2 375 34 34 PRO HG2 H 2.092 0.02 2 376 34 34 PRO HG3 H 1.946 0.02 2 377 34 34 PRO C C 178.582 0.2 1 378 34 34 PRO CA C 65.61 0.2 1 379 34 34 PRO CB C 32.071 0.2 1 380 34 34 PRO CD C 50.952 0.2 1 381 34 34 PRO CG C 27.513 0.2 1 382 35 35 SER H H 8.315 0.02 1 383 35 35 SER HA H 4.209 0.02 1 384 35 35 SER HB2 H 3.925 0.02 2 385 35 35 SER HB3 H 3.849 0.02 2 386 35 35 SER C C 177.910 0.2 1 387 35 35 SER CA C 60.704 0.2 1 388 35 35 SER CB C 62.59 0.2 1 389 35 35 SER N N 112.899 0.2 1 390 36 36 SER H H 7.903 0.02 1 391 36 36 SER HA H 4.432 0.02 1 392 36 36 SER HB2 H 3.887 0.02 2 393 36 36 SER HB3 H 3.887 0.02 2 394 36 36 SER C C 175.084 0.2 1 395 36 36 SER CA C 60.336 0.2 1 396 36 36 SER CB C 63.92 0.2 1 397 36 36 SER N N 117.747 0.2 1 398 37 37 MET H H 7.646 0.02 1 399 37 37 MET HA H 4.114 0.02 1 400 37 37 MET HB2 H 1.874 0.02 2 401 37 37 MET HB3 H 2.000 0.02 2 402 37 37 MET HE H 1.906 0.02 2 403 37 37 MET HG2 H 2.34 0.02 2 404 37 37 MET HG3 H 2.55 0.02 2 405 37 37 MET C C 175.617 0.2 1 406 37 37 MET CA C 56.922 0.2 1 407 37 37 MET CB C 32.891 0.2 1 408 37 37 MET CE C 17.49 0.2 1 409 37 37 MET CG C 32.44 0.2 1 410 37 37 MET N N 117.790 0.2 1 411 38 38 GLY H H 7.742 0.02 1 412 38 38 GLY HA2 H 4.156 0.02 2 413 38 38 GLY HA3 H 3.623 0.02 2 414 38 38 GLY C C 174.147 0.2 1 415 38 38 GLY CA C 45.26 0.2 1 416 38 38 GLY N N 104.897 0.2 1 417 39 39 GLU H H 7.288 0.02 1 418 39 39 GLU HA H 4.539 0.02 1 419 39 39 GLU HB2 H 2.215 0.02 2 420 39 39 GLU HB3 H 2.055 0.02 2 421 39 39 GLU HG2 H 2.332 0.02 2 422 39 39 GLU HG3 H 2.432 0.02 2 423 39 39 GLU C C 173.845 0.2 1 424 39 39 GLU CA C 54.885 0.2 1 425 39 39 GLU CB C 31.98 0.2 1 426 39 39 GLU CG C 35.88 0.2 1 427 39 39 GLU N N 119.469 0.2 1 428 40 40 SER H H 9.174 0.02 1 429 40 40 SER HA H 4.847 0.02 1 430 40 40 SER HB2 H 3.875 0.02 2 431 40 40 SER HB3 H 4.149 0.02 2 432 40 40 SER C C 175.082 0.2 1 433 40 40 SER CA C 56.757 0.2 1 434 40 40 SER CB C 65.397 0.2 1 435 40 40 SER N N 115.819 0.2 1 436 41 41 ILE H H 8.739 0.02 1 437 41 41 ILE HA H 3.512 0.02 1 438 41 41 ILE HB H 2.108 0.02 1 439 41 41 ILE HD1 H 0.856 0.02 1 440 41 41 ILE HG12 H 2.017 0.02 2 441 41 41 ILE HG13 H 0.848 0.02 2 442 41 41 ILE HG2 H 0.860 0.02 1 443 41 41 ILE C C 178.832 0.2 1 444 41 41 ILE CA C 67.19 0.2 1 445 41 41 ILE CB C 38.46 0.2 1 446 41 41 ILE CD1 C 14.108 0.2 1 447 41 41 ILE CG1 C 30.88 0.2 1 448 41 41 ILE CG2 C 17.959 0.2 1 449 41 41 ILE N N 121.236 0.2 1 450 42 42 GLU H H 8.932 0.02 1 451 42 42 GLU HA H 3.826 0.02 1 452 42 42 GLU HB2 H 1.792 0.02 2 453 42 42 GLU HB3 H 1.916 0.02 2 454 42 42 GLU HG2 H 2.125 0.02 2 455 42 42 GLU HG3 H 2.278 0.02 2 456 42 42 GLU C C 178.134 0.2 1 457 42 42 GLU CA C 59.86 0.2 1 458 42 42 GLU CB C 29.286 0.2 1 459 42 42 GLU CG C 34.72 0.2 1 460 42 42 GLU N N 117.512 0.2 1 461 43 43 ASP H H 8.09 0.02 1 462 43 43 ASP HA H 4.428 0.02 1 463 43 43 ASP HB2 H 2.85 0.02 2 464 43 43 ASP HB3 H 2.66 0.02 2 465 43 43 ASP C C 179.021 0.2 1 466 43 43 ASP CA C 57.46 0.2 1 467 43 43 ASP CB C 39.485 0.2 1 468 43 43 ASP N N 122.750 0.2 1 469 44 44 ALA H H 8.807 0.02 1 470 44 44 ALA HA H 4.242 0.02 1 471 44 44 ALA HB H 1.534 0.02 1 472 44 44 ALA C C 181.423 0.2 1 473 44 44 ALA CA C 55.26 0.2 1 474 44 44 ALA CB C 19.775 0.2 1 475 44 44 ALA N N 123.434 0.2 1 476 45 45 CYS H H 8.663 0.02 1 477 45 45 CYS HA H 4.039 0.02 1 478 45 45 CYS HB2 H 3.332 0.02 2 479 45 45 CYS HB3 H 3.024 0.02 2 480 45 45 CYS C C 176.954 0.2 1 481 45 45 CYS CA C 65.30 0.2 1 482 45 45 CYS CB C 26.94 0.2 1 483 45 45 CYS N N 115.424 0.2 1 484 46 46 ALA H H 7.844 0.02 1 485 46 46 ALA HA H 4.274 0.02 1 486 46 46 ALA HB H 1.590 0.02 1 487 46 46 ALA C C 180.730 0.2 1 488 46 46 ALA CA C 55.127 0.2 1 489 46 46 ALA CB C 18.020 0.2 1 490 46 46 ALA N N 122.366 0.2 1 491 47 47 VAL H H 7.503 0.02 1 492 47 47 VAL HA H 3.69 0.02 1 493 47 47 VAL HB H 1.97 0.02 1 494 47 47 VAL HG1 H 0.491 0.02 1 495 47 47 VAL HG2 H 0.977 0.02 1 496 47 47 VAL C C 177.652 0.2 1 497 47 47 VAL CA C 65.53 0.2 1 498 47 47 VAL CB C 32.14 0.2 1 499 47 47 VAL CG1 C 20.557 0.2 1 500 47 47 VAL CG2 C 22.27 0.2 1 501 47 47 VAL N N 116.850 0.2 1 502 48 48 HIS H H 7.496 0.02 1 503 48 48 HIS HA H 4.629 0.02 1 504 48 48 HIS HB2 H 2.746 0.02 2 505 48 48 HIS HB3 H 3.46 0.02 2 506 48 48 HIS HD2 H 7.28 0.02 1 507 48 48 HIS C C 174.865 0.2 1 508 48 48 HIS CA C 56.985 0.2 1 509 48 48 HIS CB C 31.033 0.2 1 510 48 48 HIS CD2 C 122.7 0.2 1 511 48 48 HIS N N 114.271 0.2 1 512 49 49 GLY H H 7.846 0.02 1 513 49 49 GLY HA2 H 4.002 0.02 2 514 49 49 GLY HA3 H 4.002 0.02 2 515 49 49 GLY C C 174.536 0.2 1 516 49 49 GLY CA C 47.189 0.2 1 517 49 49 GLY N N 110.669 0.2 1 518 50 50 ILE H H 8.126 0.02 1 519 50 50 ILE HA H 4.295 0.02 1 520 50 50 ILE HB H 1.637 0.02 1 521 50 50 ILE HD1 H 0.73 0.02 1 522 50 50 ILE HG12 H 1.19 0.02 2 523 50 50 ILE HG13 H 1.429 0.02 2 524 50 50 ILE HG2 H 0.959 0.02 1 525 50 50 ILE C C 175.038 0.2 1 526 50 50 ILE CA C 59.759 0.2 1 527 50 50 ILE CB C 41.222 0.2 1 528 50 50 ILE CD1 C 14.160 0.2 1 529 50 50 ILE CG1 C 27.570 0.2 1 530 50 50 ILE CG2 C 18.088 0.2 1 531 50 50 ILE N N 119.905 0.2 1 532 51 51 ASP H H 8.497 0.02 1 533 51 51 ASP HA H 4.523 0.02 1 534 51 51 ASP HB2 H 2.926 0.02 2 535 51 51 ASP HB3 H 2.599 0.02 2 536 51 51 ASP C C 175.978 0.2 1 537 51 51 ASP CA C 54.1 0.2 1 538 51 51 ASP CB C 40.99 0.2 1 539 51 51 ASP N N 124.951 0.2 1 540 52 52 ALA H H 8.791 0.02 1 541 52 52 ALA HA H 4.329 0.02 1 542 52 52 ALA HB H 1.379 0.02 1 543 52 52 ALA CA C 55.07 0.2 1 544 52 52 ALA CB C 19.48 0.2 1 545 52 52 ALA N N 131.766 0.2 1 546 53 53 ASP H H 8.082 0.02 1 547 53 53 ASP HA H 4.321 0.02 1 548 53 53 ASP HB2 H 2.819 0.02 2 549 53 53 ASP HB3 H 2.57 0.02 2 550 53 53 ASP CA C 57.50 0.2 1 551 53 53 ASP CB C 39.94 0.2 1 552 53 53 ASP N N 116.960 0.2 1 553 54 54 LYS H H 7.762 0.02 1 554 54 54 LYS HA H 3.958 0.02 1 555 54 54 LYS HB2 H 1.805 0.02 2 556 54 54 LYS HB3 H 1.805 0.02 2 557 54 54 LYS HD2 H 1.71 0.02 2 558 54 54 LYS HD3 H 1.71 0.02 2 559 54 54 LYS HE2 H 3.058 0.02 2 560 54 54 LYS HE3 H 2.913 0.02 2 561 54 54 LYS HG2 H 1.335 0.02 2 562 54 54 LYS HG3 H 1.335 0.02 2 563 54 54 LYS C C 177.748 0.2 1 564 54 54 LYS CA C 59.355 0.2 1 565 54 54 LYS CB C 32.920 0.2 1 566 54 54 LYS CD C 29.93 0.2 1 567 54 54 LYS CE C 42.0 0.2 1 568 54 54 LYS CG C 24.79 0.2 1 569 54 54 LYS N N 123.420 0.2 1 570 55 55 LEU H H 7.337 0.02 1 571 55 55 LEU HA H 3.822 0.02 1 572 55 55 LEU HB2 H 1.808 0.02 2 573 55 55 LEU HB3 H 1.236 0.02 2 574 55 55 LEU HD1 H 0.481 0.02 1 575 55 55 LEU HD2 H 0.754 0.02 1 576 55 55 LEU HG H 1.211 0.02 1 577 55 55 LEU C C 177.966 0.2 1 578 55 55 LEU CA C 58.258 0.2 1 579 55 55 LEU CB C 41.908 0.2 1 580 55 55 LEU CD1 C 23.947 0.2 1 581 55 55 LEU CD2 C 27.49 0.2 1 582 55 55 LEU CG C 27.310 0.2 1 583 55 55 LEU N N 119.522 0.2 1 584 56 56 VAL H H 8.503 0.02 1 585 56 56 VAL HA H 3.378 0.02 1 586 56 56 VAL HB H 2.161 0.02 1 587 56 56 VAL HG1 H 0.817 0.02 1 588 56 56 VAL HG2 H 0.952 0.02 1 589 56 56 VAL C C 177.576 0.2 1 590 56 56 VAL CA C 67.46 0.2 1 591 56 56 VAL CB C 31.560 0.2 1 592 56 56 VAL CG1 C 22.66 0.2 1 593 56 56 VAL CG2 C 24.68 0.2 1 594 56 56 VAL N N 117.548 0.2 1 595 57 57 LYS H H 8.003 0.02 1 596 57 57 LYS HA H 4.200 0.02 1 597 57 57 LYS HB2 H 1.918 0.02 2 598 57 57 LYS HB3 H 2.057 0.02 2 599 57 57 LYS HD2 H 1.380 0.02 2 600 57 57 LYS HD3 H 1.380 0.02 2 601 57 57 LYS HE2 H 2.924 0.02 2 602 57 57 LYS HE3 H 2.924 0.02 2 603 57 57 LYS HG2 H 1.48 0.02 2 604 57 57 LYS HG3 H 1.30 0.02 2 605 57 57 LYS C C 179.196 0.2 1 606 57 57 LYS CA C 60.130 0.2 1 607 57 57 LYS CB C 32.383 0.2 1 608 57 57 LYS CD C 29.516 0.2 1 609 57 57 LYS CE C 42.235 0.2 1 610 57 57 LYS CG C 24.73 0.2 1 611 57 57 LYS N N 122.289 0.2 1 612 58 58 GLU H H 8.035 0.02 1 613 58 58 GLU HA H 4.010 0.02 1 614 58 58 GLU HB2 H 1.879 0.02 2 615 58 58 GLU HB3 H 1.98 0.02 2 616 58 58 GLU HG2 H 2.148 0.02 2 617 58 58 GLU HG3 H 2.594 0.02 2 618 58 58 GLU CA C 59.975 0.2 1 619 58 58 GLU CB C 29.43 0.2 1 620 58 58 GLU CG C 37.12 0.2 1 621 58 58 GLU N N 119.482 0.2 1 622 59 59 LEU H H 8.560 0.02 1 623 59 59 LEU HA H 3.998 0.02 1 624 59 59 LEU HB2 H 1.244 0.02 2 625 59 59 LEU HB3 H 2.07 0.02 2 626 59 59 LEU HD1 H 0.56 0.02 1 627 59 59 LEU HD2 H 0.341 0.02 1 628 59 59 LEU HG H 1.538 0.02 1 629 59 59 LEU C C 178.239 0.2 1 630 59 59 LEU CA C 58.200 0.2 1 631 59 59 LEU CB C 42.695 0.2 1 632 59 59 LEU CD1 C 27.28 0.2 1 633 59 59 LEU CD2 C 23.324 0.2 1 634 59 59 LEU CG C 26.9 0.2 1 635 59 59 LEU N N 121.725 0.2 1 636 60 60 ASN H H 8.684 0.02 1 637 60 60 ASN HA H 4.806 0.02 1 638 60 60 ASN HB2 H 2.794 0.02 2 639 60 60 ASN HB3 H 2.924 0.02 2 640 60 60 ASN HD21 H 7.31 0.02 2 641 60 60 ASN HD22 H 7.637 0.02 2 642 60 60 ASN C C 178.495 0.2 1 643 60 60 ASN CA C 57.895 0.2 1 644 60 60 ASN CB C 38.528 0.2 1 645 60 60 ASN N N 117.410 0.2 1 646 60 60 ASN ND2 N 116.1 0.2 1 647 61 61 GLU H H 8.602 0.02 1 648 61 61 GLU HA H 4.04 0.02 1 649 61 61 GLU HB2 H 2.142 0.02 2 650 61 61 GLU HB3 H 1.977 0.02 2 651 61 61 GLU HG2 H 2.52 0.02 2 652 61 61 GLU HG3 H 2.22 0.02 2 653 61 61 GLU C C 178.325 0.2 1 654 61 61 GLU CA C 59.814 0.2 1 655 61 61 GLU CB C 29.61 0.2 1 656 61 61 GLU CG C 37.117 0.2 1 657 61 61 GLU N N 121.480 0.2 1 658 62 62 TYR H H 7.698 0.02 1 659 62 62 TYR HA H 3.978 0.02 1 660 62 62 TYR HB2 H 3.18 0.02 2 661 62 62 TYR HB3 H 2.870 0.02 2 662 62 62 TYR HD1 H 6.18 0.02 2 663 62 62 TYR HD2 H 6.18 0.02 2 664 62 62 TYR HE1 H 6.27 0.02 2 665 62 62 TYR HE2 H 6.27 0.02 2 666 62 62 TYR C C 177.947 0.2 1 667 62 62 TYR CA C 61.6 0.2 1 668 62 62 TYR CB C 37.513 0.2 1 669 62 62 TYR CD1 C 132.9 0.2 2 670 62 62 TYR CD2 C 132.9 0.2 2 671 62 62 TYR CE1 C 117.5 0.2 2 672 62 62 TYR CE2 C 117.5 0.2 2 673 62 62 TYR N N 120.683 0.2 1 674 63 63 PHE H H 7.982 0.02 1 675 63 63 PHE HA H 3.932 0.02 1 676 63 63 PHE HB2 H 3.284 0.02 2 677 63 63 PHE HB3 H 3.07 0.02 2 678 63 63 PHE HD1 H 7.53 0.02 2 679 63 63 PHE HD2 H 7.53 0.02 2 680 63 63 PHE HE1 H 7.297 0.02 2 681 63 63 PHE HE2 H 7.297 0.02 2 682 63 63 PHE HZ H 7.265 0.02 1 683 63 63 PHE CA C 63.262 0.2 1 684 63 63 PHE CB C 39.12 0.2 1 685 63 63 PHE CD1 C 132.4 0.2 2 686 63 63 PHE CD2 C 132.4 0.2 2 687 63 63 PHE CE1 C 131.4 0.2 2 688 63 63 PHE CE2 C 131.4 0.2 2 689 63 63 PHE CZ C 129.7 0.2 1 690 63 63 PHE N N 117.730 0.2 1 691 64 64 GLU H H 8.554 0.02 1 692 64 64 GLU HA H 4.095 0.02 1 693 64 64 GLU HB2 H 2.154 0.02 2 694 64 64 GLU HB3 H 2.058 0.02 2 695 64 64 GLU HG2 H 2.274 0.02 2 696 64 64 GLU HG3 H 2.43 0.02 2 697 64 64 GLU C C 178.921 0.2 1 698 64 64 GLU CA C 59.322 0.2 1 699 64 64 GLU CB C 29.67 0.2 1 700 64 64 GLU CG C 36.408 0.2 1 701 64 64 GLU N N 121.392 0.2 1 702 65 65 LYS H H 7.85 0.02 1 703 65 65 LYS HA H 3.982 0.02 1 704 65 65 LYS HB2 H 1.752 0.02 2 705 65 65 LYS HB3 H 1.752 0.02 2 706 65 65 LYS HD2 H 1.61 0.02 2 707 65 65 LYS HD3 H 1.61 0.02 2 708 65 65 LYS HE2 H 2.867 0.02 2 709 65 65 LYS HE3 H 2.867 0.02 2 710 65 65 LYS HG2 H 1.35 0.02 2 711 65 65 LYS HG3 H 1.546 0.02 2 712 65 65 LYS C C 178.374 0.2 1 713 65 65 LYS CA C 58.638 0.2 1 714 65 65 LYS CB C 32.11 0.2 1 715 65 65 LYS CD C 29.25 0.2 1 716 65 65 LYS CE C 42.17 0.2 1 717 65 65 LYS CG C 25.49 0.2 1 718 65 65 LYS N N 118.746 0.2 1 719 66 66 LYS H H 7.503 0.02 1 720 66 66 LYS HA H 3.88 0.02 1 721 66 66 LYS HB2 H 1.526 0.02 2 722 66 66 LYS HB3 H 1.734 0.02 2 723 66 66 LYS HD2 H 1.461 0.02 2 724 66 66 LYS HD3 H 1.502 0.02 2 725 66 66 LYS HE2 H 2.912 0.02 2 726 66 66 LYS HE3 H 2.912 0.02 2 727 66 66 LYS HG2 H 1.17 0.02 2 728 66 66 LYS HG3 H 1.27 0.02 2 729 66 66 LYS C C 177.925 0.2 1 730 66 66 LYS CA C 58.59 0.2 1 731 66 66 LYS CB C 32.56 0.2 1 732 66 66 LYS CD C 29.53 0.2 1 733 66 66 LYS CE C 42.08 0.2 1 734 66 66 LYS CG C 24.85 0.2 1 735 66 66 LYS N N 119.241 0.2 1 736 67 67 GLU H H 7.876 0.02 1 737 67 67 GLU HA H 4.097 0.02 1 738 67 67 GLU HB2 H 2.049 0.02 2 739 67 67 GLU HB3 H 2.139 0.02 2 740 67 67 GLU HG2 H 2.248 0.02 2 741 67 67 GLU HG3 H 2.376 0.02 2 742 67 67 GLU C C 178.016 0.2 1 743 67 67 GLU CA C 58.28 0.2 1 744 67 67 GLU CB C 29.802 0.2 1 745 67 67 GLU CG C 36.36 0.2 1 746 67 67 GLU N N 119.096 0.2 1 747 68 68 VAL H H 7.719 0.02 1 748 68 68 VAL HA H 3.797 0.02 1 749 68 68 VAL HB H 2.085 0.02 1 750 68 68 VAL HG1 H 0.878 0.02 1 751 68 68 VAL HG2 H 0.977 0.02 1 752 68 68 VAL C C 177.668 0.2 1 753 68 68 VAL CA C 64.60 0.2 1 754 68 68 VAL CB C 32.05 0.2 1 755 68 68 VAL CG1 C 21.26 0.2 1 756 68 68 VAL CG2 C 21.83 0.2 1 757 68 68 VAL N N 119.409 0.2 1 758 69 69 LEU H H 7.911 0.02 1 759 69 69 LEU HA H 4.127 0.02 1 760 69 69 LEU HB2 H 1.687 0.02 2 761 69 69 LEU HB3 H 1.507 0.02 2 762 69 69 LEU HD1 H 0.83 0.02 1 763 69 69 LEU HD2 H 0.80 0.02 1 764 69 69 LEU HG H 1.608 0.02 1 765 69 69 LEU C C 178.438 0.2 1 766 69 69 LEU CA C 56.461 0.2 1 767 69 69 LEU CB C 42.153 0.2 1 768 69 69 LEU CD1 C 25.00 0.2 1 769 69 69 LEU CD2 C 23.4 0.2 1 770 69 69 LEU CG C 26.90 0.2 1 771 69 69 LEU N N 122.199 0.2 1 772 70 70 GLU H H 8.074 0.02 1 773 70 70 GLU HA H 4.114 0.02 1 774 70 70 GLU HB2 H 1.891 0.02 2 775 70 70 GLU HB3 H 1.891 0.02 2 776 70 70 GLU HG2 H 2.264 0.02 2 777 70 70 GLU HG3 H 2.122 0.02 2 778 70 70 GLU C C 176.994 0.2 1 779 70 70 GLU CA C 57.400 0.2 1 780 70 70 GLU CB C 29.922 0.2 1 781 70 70 GLU CG C 36.27 0.2 1 782 70 70 GLU N N 119.098 0.2 1 783 71 71 HIS H H 8.044 0.02 1 784 71 71 HIS HA H 4.509 0.02 1 785 71 71 HIS HB2 H 3.084 0.02 2 786 71 71 HIS HB3 H 3.084 0.02 2 787 71 71 HIS C C 173.845 0.2 1 788 71 71 HIS CA C 56.42 0.2 1 789 71 71 HIS CB C 29.923 0.2 1 790 71 71 HIS N N 117.893 0.2 1 791 72 72 HIS H H 8.154 0.02 1 792 72 72 HIS CA C 57.253 0.2 1 793 72 72 HIS N N 125.340 0.2 1 stop_ save_