data_19811 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of a computational designed protein based on template of human erythrocytic ubiquitin ; _BMRB_accession_number 19811 _BMRB_flat_file_name bmr19811.str _Entry_type original _Submission_date 2014-02-21 _Accession_date 2014-02-21 _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 Xiong Peng . . 2 Wang Meng . . 3 Zhang Jiahai . . 4 Chen Quan . . 5 Liu Haiyan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 445 "13C chemical shifts" 264 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-27 original author . stop_ _Original_release_date 2014-10-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A comprehensive statistical energy function for protein design' _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 Xiong Peng . . 2 Wang Meng . . 3 Zhou Xiaoqun . . 4 Zhang Tongchuan . . 5 Zhang Jiahai . . 6 Chen Quan . . 7 Liu Haiyan . . stop_ _Journal_abbreviation 'Nat. Methods' _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 'a computational designed protein based on template of human erythrocytic ubiquitin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'redesigned ubiquitin' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common redesigned_ubiquitin _Molecular_mass 8559.913 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MDTINITLPDGKTLTLTVTP EFTVKELAEEIARRLGLSPE DIKLTHNGKTLDPSLTLAEY GITPGSTITLEIKKKGGLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 THR 4 ILE 5 ASN 6 ILE 7 THR 8 LEU 9 PRO 10 ASP 11 GLY 12 LYS 13 THR 14 LEU 15 THR 16 LEU 17 THR 18 VAL 19 THR 20 PRO 21 GLU 22 PHE 23 THR 24 VAL 25 LYS 26 GLU 27 LEU 28 ALA 29 GLU 30 GLU 31 ILE 32 ALA 33 ARG 34 ARG 35 LEU 36 GLY 37 LEU 38 SER 39 PRO 40 GLU 41 ASP 42 ILE 43 LYS 44 LEU 45 THR 46 HIS 47 ASN 48 GLY 49 LYS 50 THR 51 LEU 52 ASP 53 PRO 54 SER 55 LEU 56 THR 57 LEU 58 ALA 59 GLU 60 TYR 61 GLY 62 ILE 63 THR 64 PRO 65 GLY 66 SER 67 THR 68 ILE 69 THR 70 LEU 71 GLU 72 ILE 73 LYS 74 LYS 75 LYS 76 GLY 77 GLY 78 LEU 79 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2MLB "Nmr Solution Structure Of A Computational Designed Protein Based On Template Of Human Erythrocytic Ubiquitin" 100.00 79 100.00 100.00 9.79e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'recombinant technology' . Escherichia coli . pET22b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1 '[U-100% 15N]' 'phosphate buffer' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA 2 mM . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' H2O 90 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1 '[U-100% 13C]' 'phosphate buffer' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA 2 mM . . 'natural abundance' D2O 100 % . . '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 125 . mM 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 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 'redesigned ubiquitin' _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 1 1 MET HA H 4.535 0.000 1 2 1 1 MET HB2 H 2.047 0.000 2 3 1 1 MET HB3 H 1.925 0.000 2 4 1 1 MET HG2 H 2.498 0.000 2 5 1 1 MET HG3 H 2.498 0.000 2 6 1 1 MET H H 8.393 0.000 1 7 1 1 MET CA C 54.032 0.078 1 8 1 1 MET CB C 33.575 0.005 1 9 1 1 MET N N 127.937 0.025 1 10 2 2 ASP H H 8.479 0.000 1 11 2 2 ASP HA H 4.798 0.003 1 12 2 2 ASP HB2 H 2.664 0.004 2 13 2 2 ASP HB3 H 2.411 0.003 2 14 2 2 ASP CA C 54.249 0.060 1 15 2 2 ASP CB C 42.163 0.225 1 16 2 2 ASP N N 121.707 0.016 1 17 3 3 THR H H 7.857 0.001 1 18 3 3 THR HA H 5.324 0.003 1 19 3 3 THR HB H 3.939 0.004 1 20 3 3 THR HG2 H 0.947 0.005 1 21 3 3 THR CA C 59.553 0.003 1 22 3 3 THR CB C 72.235 0.023 1 23 3 3 THR CG2 C 21.717 0.096 1 24 3 3 THR N N 109.876 0.073 1 25 4 4 ILE H H 8.665 0.005 1 26 4 4 ILE HA H 4.464 0.003 1 27 4 4 ILE HB H 1.595 0.004 1 28 4 4 ILE HG12 H 1.167 0.004 2 29 4 4 ILE HG13 H 0.926 0.006 2 30 4 4 ILE HG2 H 0.660 0.005 1 31 4 4 ILE HD1 H 0.614 0.005 1 32 4 4 ILE CA C 59.314 0.040 1 33 4 4 ILE CB C 41.940 0.049 1 34 4 4 ILE CG1 C 26.240 0.028 1 35 4 4 ILE CG2 C 18.424 0.026 1 36 4 4 ILE CD1 C 14.716 0.036 1 37 4 4 ILE N N 115.792 0.026 1 38 5 5 ASN H H 8.457 0.003 1 39 5 5 ASN HA H 5.438 0.019 1 40 5 5 ASN HB2 H 2.896 0.004 2 41 5 5 ASN HB3 H 2.413 0.003 2 42 5 5 ASN HD21 H 6.805 0.002 2 43 5 5 ASN HD22 H 6.775 0.004 2 44 5 5 ASN CA C 51.594 0.084 1 45 5 5 ASN CB C 41.031 0.069 1 46 5 5 ASN N N 119.913 0.038 1 47 5 5 ASN ND2 N 113.907 0.011 1 48 6 6 ILE H H 9.426 0.009 1 49 6 6 ILE HA H 5.035 0.004 1 50 6 6 ILE HB H 2.079 0.006 1 51 6 6 ILE HG12 H 1.362 0.003 2 52 6 6 ILE HG13 H 1.174 0.006 2 53 6 6 ILE HG2 H 0.699 0.003 1 54 6 6 ILE HD1 H 0.689 0.004 1 55 6 6 ILE CA C 57.857 0.098 1 56 6 6 ILE CB C 38.947 0.075 1 57 6 6 ILE CG1 C 27.582 0.092 1 58 6 6 ILE CG2 C 19.273 0.056 1 59 6 6 ILE CD1 C 13.192 0.029 1 60 6 6 ILE N N 122.674 0.017 1 61 7 7 THR H H 9.152 0.005 1 62 7 7 THR HA H 4.512 0.003 1 63 7 7 THR HB H 3.986 0.005 1 64 7 7 THR HG2 H 1.216 0.005 1 65 7 7 THR CA C 62.639 0.103 1 66 7 7 THR CB C 69.074 0.100 1 67 7 7 THR CG2 C 22.539 0.028 1 68 7 7 THR N N 124.398 0.021 1 69 8 8 LEU H H 8.992 0.002 1 70 8 8 LEU HA H 4.601 0.005 1 71 8 8 LEU HB2 H 1.972 0.005 2 72 8 8 LEU HB3 H 1.583 0.005 2 73 8 8 LEU HG H 1.721 0.006 1 74 8 8 LEU HD1 H 0.843 0.006 2 75 8 8 LEU HD2 H 0.761 0.000 2 76 8 8 LEU CA C 53.537 0.056 1 77 8 8 LEU CB C 39.928 0.015 1 78 8 8 LEU N N 127.909 0.025 1 79 9 9 PRO HA H 4.419 0.005 1 80 9 9 PRO HB2 H 2.457 0.006 2 81 9 9 PRO HB3 H 1.944 0.006 2 82 9 9 PRO HG2 H 1.973 0.008 2 83 9 9 PRO HG3 H 1.973 0.008 2 84 9 9 PRO HD2 H 3.692 0.021 2 85 9 9 PRO HD3 H 3.692 0.021 2 86 9 9 PRO CA C 65.184 0.028 1 87 9 9 PRO CB C 31.999 0.012 1 88 9 9 PRO CG C 27.708 0.000 1 89 9 9 PRO CD C 50.611 0.000 1 90 10 10 ASP H H 7.678 0.002 1 91 10 10 ASP HA H 4.490 0.007 1 92 10 10 ASP HB2 H 2.991 0.008 2 93 10 10 ASP HB3 H 2.530 0.008 2 94 10 10 ASP CA C 53.129 0.058 1 95 10 10 ASP CB C 39.986 0.075 1 96 10 10 ASP N N 113.521 0.010 1 97 11 11 GLY H H 8.376 0.002 1 98 11 11 GLY HA2 H 4.275 0.001 2 99 11 11 GLY HA3 H 3.561 0.004 2 100 11 11 GLY CA C 45.218 0.066 1 101 11 11 GLY N N 108.658 0.018 1 102 12 12 LYS H H 7.766 0.006 1 103 12 12 LYS HA H 4.331 0.005 1 104 12 12 LYS HG2 H 1.401 0.009 2 105 12 12 LYS HG3 H 1.319 0.000 2 106 12 12 LYS HB2 H 1.996 0.009 2 107 12 12 LYS HB3 H 1.813 0.007 2 108 12 12 LYS HD2 H 1.665 0.006 2 109 12 12 LYS HD3 H 1.665 0.006 2 110 12 12 LYS HE2 H 2.947 0.015 2 111 12 12 LYS HE3 H 2.947 0.015 2 112 12 12 LYS CA C 56.660 0.069 1 113 12 12 LYS CB C 33.199 0.058 1 114 12 12 LYS CG C 25.855 0.000 1 115 12 12 LYS CD C 28.805 0.000 1 116 12 12 LYS CE C 42.284 0.000 1 117 12 12 LYS N N 121.449 0.050 1 118 13 13 THR H H 8.248 0.002 1 119 13 13 THR HA H 5.193 0.004 1 120 13 13 THR HB H 3.826 0.005 1 121 13 13 THR HG2 H 1.016 0.008 1 122 13 13 THR CA C 61.734 0.073 1 123 13 13 THR CB C 71.481 0.091 1 124 13 13 THR CG2 C 21.746 0.015 1 125 13 13 THR N N 113.928 0.010 1 126 14 14 LEU H H 9.270 0.003 1 127 14 14 LEU HA H 4.739 0.005 1 128 14 14 LEU HB2 H 1.647 0.006 2 129 14 14 LEU HB3 H 1.475 0.005 2 130 14 14 LEU HD1 H 0.905 0.001 2 131 14 14 LEU HD2 H 0.842 0.004 2 132 14 14 LEU CA C 53.403 0.058 1 133 14 14 LEU CB C 45.480 0.055 1 134 14 14 LEU CG C 27.046 0.000 1 135 14 14 LEU CD1 C 25.267 0.059 2 136 14 14 LEU CD2 C 25.267 0.059 2 137 14 14 LEU N N 128.446 0.048 1 138 15 15 THR H H 8.759 0.004 1 139 15 15 THR HA H 5.191 0.002 1 140 15 15 THR HB H 3.800 0.005 1 141 15 15 THR HG2 H 1.152 0.002 1 142 15 15 THR CA C 61.986 0.088 1 143 15 15 THR CB C 70.339 0.056 1 144 15 15 THR CG2 C 21.666 0.015 1 145 15 15 THR N N 123.048 0.027 1 146 16 16 LEU H H 8.551 0.002 1 147 16 16 LEU HA H 4.770 0.006 1 148 16 16 LEU HB2 H 1.451 0.006 2 149 16 16 LEU HB3 H 1.261 0.006 2 150 16 16 LEU HD1 H 0.815 0.003 2 151 16 16 LEU HD2 H 0.713 0.005 2 152 16 16 LEU CA C 53.222 0.044 1 153 16 16 LEU CB C 45.322 0.030 1 154 16 16 LEU CG C 26.627 0.000 1 155 16 16 LEU CD1 C 24.494 0.028 2 156 16 16 LEU CD2 C 26.441 0.048 2 157 16 16 LEU N N 125.874 0.047 1 158 17 17 THR H H 8.342 0.002 1 159 17 17 THR HA H 4.629 0.001 1 160 17 17 THR HB H 3.931 0.005 1 161 17 17 THR HG2 H 1.113 0.007 1 162 17 17 THR CA C 61.950 0.047 1 163 17 17 THR CB C 69.202 0.034 1 164 17 17 THR CG2 C 22.062 0.004 1 165 17 17 THR N N 117.080 0.030 1 166 18 18 VAL H H 8.131 0.003 1 167 18 18 VAL HA H 3.910 0.006 1 168 18 18 VAL HB H 1.437 0.005 1 169 18 18 VAL HG1 H 0.359 0.004 2 170 18 18 VAL HG2 H 0.302 0.000 2 171 18 18 VAL CA C 58.565 0.074 1 172 18 18 VAL CB C 35.910 0.061 1 173 18 18 VAL CG1 C 22.124 0.053 2 174 18 18 VAL CG2 C 17.802 0.025 2 175 18 18 VAL N N 116.699 0.027 1 176 19 19 THR H H 6.219 0.002 1 177 19 19 THR HA H 4.807 0.003 1 178 19 19 THR HB H 4.594 0.002 1 179 19 19 THR HG2 H 1.176 0.001 1 180 19 19 THR CA C 58.916 0.019 1 181 19 19 THR CB C 68.674 0.016 1 182 19 19 THR CG2 C 21.732 0.009 1 183 19 19 THR N N 110.389 0.028 1 184 20 20 PRO HA H 4.382 0.008 1 185 20 20 PRO HB2 H 2.406 0.003 2 186 20 20 PRO HB3 H 1.915 0.003 2 187 20 20 PRO HD2 H 3.874 0.020 2 188 20 20 PRO HD3 H 3.874 0.020 2 189 20 20 PRO HG2 H 2.115 0.000 2 190 20 20 PRO HG3 H 1.918 0.002 2 191 20 20 PRO CA C 65.110 0.033 1 192 20 20 PRO CB C 31.996 0.014 1 193 20 20 PRO CG C 27.996 0.016 1 194 20 20 PRO CD C 51.118 0.000 1 195 21 21 GLU H H 7.960 0.008 1 196 21 21 GLU HA H 4.350 0.009 1 197 21 21 GLU HB2 H 2.190 0.005 2 198 21 21 GLU HB3 H 1.990 0.007 2 199 21 21 GLU HG2 H 2.336 0.006 2 200 21 21 GLU HG3 H 2.218 0.009 2 201 21 21 GLU CA C 56.513 0.049 1 202 21 21 GLU CB C 29.153 0.046 1 203 21 21 GLU CG C 36.780 0.058 1 204 21 21 GLU N N 113.087 0.012 1 205 22 22 PHE H H 7.724 0.002 1 206 22 22 PHE HA H 4.518 0.005 1 207 22 22 PHE HB2 H 3.560 0.005 2 208 22 22 PHE HB3 H 2.926 0.003 2 209 22 22 PHE HD1 H 7.262 0.006 3 210 22 22 PHE HD2 H 7.262 0.006 3 211 22 22 PHE CA C 58.778 0.048 1 212 22 22 PHE CB C 40.224 0.002 1 213 22 22 PHE N N 123.828 0.047 1 214 23 23 THR H H 8.504 0.004 1 215 23 23 THR HA H 4.791 0.007 1 216 23 23 THR HB H 4.548 0.004 1 217 23 23 THR HG2 H 1.244 0.003 1 218 23 23 THR CA C 60.340 0.017 1 219 23 23 THR CB C 71.791 0.010 1 220 23 23 THR CG2 C 22.188 0.045 1 221 23 23 THR N N 114.031 0.023 1 222 24 24 VAL H H 8.918 0.004 1 223 24 24 VAL HA H 3.427 0.003 1 224 24 24 VAL HB H 2.509 0.005 1 225 24 24 VAL HG1 H 0.901 0.003 2 226 24 24 VAL HG2 H 0.674 0.003 2 227 24 24 VAL CA C 66.745 0.048 1 228 24 24 VAL CB C 30.735 0.021 1 229 24 24 VAL CG1 C 23.995 0.055 2 230 24 24 VAL CG2 C 21.330 0.011 2 231 24 24 VAL N N 122.541 0.044 1 232 25 25 LYS H H 8.622 0.004 1 233 25 25 LYS HA H 3.912 0.005 1 234 25 25 LYS HB2 H 1.900 0.004 2 235 25 25 LYS HB3 H 1.665 0.004 2 236 25 25 LYS HG2 H 1.350 0.003 2 237 25 25 LYS HG3 H 1.209 0.004 2 238 25 25 LYS HD2 H 1.564 0.004 2 239 25 25 LYS HD3 H 1.564 0.004 2 240 25 25 LYS HE2 H 2.901 0.008 2 241 25 25 LYS HE3 H 2.901 0.008 2 242 25 25 LYS CA C 59.950 0.050 1 243 25 25 LYS CB C 32.824 0.110 1 244 25 25 LYS CG C 24.207 0.027 1 245 25 25 LYS CD C 29.686 0.050 1 246 25 25 LYS CE C 42.127 0.000 1 247 25 25 LYS N N 121.079 0.065 1 248 26 26 GLU H H 7.734 0.003 1 249 26 26 GLU HA H 3.859 0.004 1 250 26 26 GLU HB2 H 1.716 0.008 2 251 26 26 GLU HB3 H 1.407 0.005 2 252 26 26 GLU HG2 H 2.002 0.006 2 253 26 26 GLU HG3 H 1.933 0.005 2 254 26 26 GLU CA C 59.012 0.086 1 255 26 26 GLU CB C 29.344 0.031 1 256 26 26 GLU CG C 37.402 0.067 1 257 26 26 GLU N N 118.646 0.035 1 258 27 27 LEU H H 8.000 0.002 1 259 27 27 LEU HA H 4.136 0.007 1 260 27 27 LEU HB2 H 2.092 0.005 2 261 27 27 LEU HB3 H 1.566 0.010 2 262 27 27 LEU HD1 H 0.907 0.003 2 263 27 27 LEU HD2 H 0.796 0.004 2 264 27 27 LEU HG H 0.800 0.002 1 265 27 27 LEU CA C 58.226 0.058 1 266 27 27 LEU CB C 41.986 0.048 1 267 27 27 LEU CG C 27.068 0.087 1 268 27 27 LEU CD1 C 24.666 0.060 2 269 27 27 LEU CD2 C 24.666 0.060 2 270 27 27 LEU N N 122.155 0.028 1 271 28 28 ALA H H 8.899 0.002 1 272 28 28 ALA HA H 3.837 0.004 1 273 28 28 ALA HB H 1.473 0.003 1 274 28 28 ALA CA C 55.872 0.016 1 275 28 28 ALA CB C 17.902 0.168 1 276 28 28 ALA N N 121.362 0.014 1 277 29 29 GLU H H 8.437 0.004 1 278 29 29 GLU HA H 3.814 0.007 1 279 29 29 GLU HB2 H 2.161 0.007 2 280 29 29 GLU HB3 H 1.964 0.007 2 281 29 29 GLU HG2 H 2.537 0.003 2 282 29 29 GLU HG3 H 2.538 0.003 2 283 29 29 GLU CA C 59.849 0.053 1 284 29 29 GLU CB C 29.185 0.037 1 285 29 29 GLU CG C 37.129 0.013 1 286 29 29 GLU N N 116.582 0.017 1 287 30 30 GLU H H 7.877 0.002 1 288 30 30 GLU HA H 4.293 0.005 1 289 30 30 GLU HB2 H 2.328 0.004 2 290 30 30 GLU HB3 H 2.117 0.005 2 291 30 30 GLU HG2 H 2.659 0.002 2 292 30 30 GLU HG3 H 2.122 0.003 2 293 30 30 GLU CA C 58.829 0.170 1 294 30 30 GLU CB C 28.720 0.104 1 295 30 30 GLU CG C 35.438 0.046 1 296 30 30 GLU N N 121.430 0.032 1 297 31 31 ILE H H 8.438 0.003 1 298 31 31 ILE HA H 3.289 0.005 1 299 31 31 ILE HB H 1.737 0.007 1 300 31 31 ILE HD1 H 0.750 0.005 1 301 31 31 ILE HG2 H 0.732 0.001 1 302 31 31 ILE CA C 65.937 0.033 1 303 31 31 ILE CB C 38.338 0.074 1 304 31 31 ILE CG1 C 29.910 0.000 1 305 31 31 ILE CG2 C 18.701 0.042 1 306 31 31 ILE CD1 C 16.452 0.016 1 307 31 31 ILE N N 119.644 0.038 1 308 32 32 ALA H H 8.609 0.004 1 309 32 32 ALA HA H 3.637 0.012 1 310 32 32 ALA HB H 1.298 0.005 1 311 32 32 ALA CA C 56.071 0.098 1 312 32 32 ALA CB C 17.287 0.011 1 313 32 32 ALA N N 120.190 0.048 1 314 33 33 ARG H H 7.817 0.002 1 315 33 33 ARG HA H 4.085 0.004 1 316 33 33 ARG HB2 H 2.061 0.003 2 317 33 33 ARG HB3 H 1.919 0.005 2 318 33 33 ARG HG2 H 1.801 0.002 2 319 33 33 ARG HG3 H 1.611 0.004 2 320 33 33 ARG HD2 H 3.249 0.008 2 321 33 33 ARG HD3 H 3.249 0.008 2 322 33 33 ARG CA C 59.367 0.026 1 323 33 33 ARG CB C 30.575 0.074 1 324 33 33 ARG CG C 28.110 0.059 1 325 33 33 ARG CD C 43.283 0.091 1 326 33 33 ARG N N 116.846 0.060 1 327 34 34 ARG H H 7.922 0.001 1 328 34 34 ARG HA H 4.078 0.003 1 329 34 34 ARG HB2 H 1.900 0.007 2 330 34 34 ARG HB3 H 1.900 0.007 2 331 34 34 ARG HD2 H 3.240 0.004 2 332 34 34 ARG HD3 H 2.996 0.004 2 333 34 34 ARG HG2 H 1.847 0.006 2 334 34 34 ARG HG3 H 1.847 0.006 2 335 34 34 ARG CA C 58.321 0.107 1 336 34 34 ARG CB C 29.771 0.114 1 337 34 34 ARG CG C 27.896 0.000 1 338 34 34 ARG CD C 42.929 0.075 1 339 34 34 ARG N N 118.212 0.027 1 340 35 35 LEU H H 7.999 0.001 1 341 35 35 LEU HA H 4.426 0.004 1 342 35 35 LEU HB2 H 1.595 0.009 2 343 35 35 LEU HB3 H 1.482 0.007 2 344 35 35 LEU HD1 H 0.789 0.001 2 345 35 35 LEU HD2 H 0.712 0.000 2 346 35 35 LEU HG H 1.737 0.009 1 347 35 35 LEU CA C 54.601 0.040 1 348 35 35 LEU CB C 42.895 0.021 1 349 35 35 LEU CG C 26.326 0.000 1 350 35 35 LEU CD1 C 22.017 0.027 2 351 35 35 LEU CD2 C 22.017 0.027 2 352 35 35 LEU N N 115.523 0.038 1 353 36 36 GLY H H 7.864 0.002 1 354 36 36 GLY HA2 H 3.945 0.002 2 355 36 36 GLY HA3 H 3.945 0.002 2 356 36 36 GLY CA C 46.906 0.057 1 357 36 36 GLY N N 110.277 0.047 1 358 37 37 LEU H H 8.025 0.002 1 359 37 37 LEU HA H 4.691 0.002 1 360 37 37 LEU HB2 H 1.804 0.003 2 361 37 37 LEU HB3 H 1.238 0.008 2 362 37 37 LEU HD1 H 0.830 0.001 2 363 37 37 LEU HD2 H 0.735 0.003 2 364 37 37 LEU HG H 1.433 0.003 1 365 37 37 LEU CA C 52.642 0.145 1 366 37 37 LEU CB C 45.355 0.062 1 367 37 37 LEU CG C 26.517 0.026 1 368 37 37 LEU CD1 C 22.373 0.011 2 369 37 37 LEU N N 119.310 0.044 1 370 38 38 SER H H 8.662 0.003 1 371 38 38 SER HA H 4.955 0.006 1 372 38 38 SER HB2 H 3.822 0.004 2 373 38 38 SER HB3 H 3.631 0.002 2 374 38 38 SER CA C 55.376 0.062 1 375 38 38 SER CB C 63.732 0.101 1 376 38 38 SER N N 115.906 0.031 1 377 39 39 PRO HA H 3.976 0.009 1 378 39 39 PRO HB2 H 2.060 0.001 2 379 39 39 PRO HB3 H 1.988 0.005 2 380 39 39 PRO HG2 H 2.176 0.002 2 381 39 39 PRO HG3 H 1.978 0.002 2 382 39 39 PRO HD2 H 3.933 0.002 2 383 39 39 PRO HD3 H 3.800 0.000 2 384 39 39 PRO CA C 65.434 0.034 1 385 39 39 PRO CB C 31.527 0.013 1 386 39 39 PRO CG C 28.078 0.024 1 387 39 39 PRO CD C 50.585 0.057 1 388 40 40 GLU H H 8.455 0.002 1 389 40 40 GLU HA H 4.115 0.004 1 390 40 40 GLU HB2 H 2.020 0.004 2 391 40 40 GLU HB3 H 1.880 0.011 2 392 40 40 GLU HG2 H 2.221 0.006 2 393 40 40 GLU HG3 H 2.221 0.006 2 394 40 40 GLU CA C 57.861 0.117 1 395 40 40 GLU CB C 28.842 0.046 1 396 40 40 GLU CG C 36.264 0.037 1 397 40 40 GLU N N 115.609 0.028 1 398 41 41 ASP H H 7.814 0.002 1 399 41 41 ASP HA H 4.711 0.006 1 400 41 41 ASP HB2 H 2.939 0.003 2 401 41 41 ASP HB3 H 2.811 0.006 2 402 41 41 ASP CA C 54.862 0.047 1 403 41 41 ASP CB C 41.920 0.056 1 404 41 41 ASP N N 118.239 0.031 1 405 42 42 ILE H H 7.069 0.002 1 406 42 42 ILE HA H 4.305 0.004 1 407 42 42 ILE HB H 2.002 0.004 1 408 42 42 ILE HG12 H 1.495 0.004 2 409 42 42 ILE HG13 H 1.279 0.004 2 410 42 42 ILE HG2 H 0.730 0.002 1 411 42 42 ILE HD1 H 0.682 0.000 1 412 42 42 ILE CA C 60.232 0.060 1 413 42 42 ILE CB C 39.070 0.086 1 414 42 42 ILE CG1 C 26.787 0.061 1 415 42 42 ILE CG2 C 17.485 0.041 1 416 42 42 ILE CD1 C 13.173 0.092 1 417 42 42 ILE N N 116.579 0.014 1 418 43 43 LYS H H 8.709 0.002 1 419 43 43 LYS HA H 4.489 0.003 1 420 43 43 LYS HB2 H 1.670 0.007 2 421 43 43 LYS HB3 H 1.533 0.007 2 422 43 43 LYS HG2 H 1.091 0.005 2 423 43 43 LYS HG3 H 1.091 0.005 2 424 43 43 LYS HD2 H 1.349 0.005 2 425 43 43 LYS HD3 H 1.349 0.005 2 426 43 43 LYS HE2 H 2.832 0.012 2 427 43 43 LYS HE3 H 2.702 0.010 2 428 43 43 LYS CA C 54.924 0.072 1 429 43 43 LYS CB C 35.322 0.123 1 430 43 43 LYS CG C 24.600 0.000 1 431 43 43 LYS CD C 29.173 0.000 1 432 43 43 LYS CE C 41.863 0.036 1 433 43 43 LYS N N 128.374 0.026 1 434 44 44 LEU H H 8.929 0.002 1 435 44 44 LEU HA H 5.368 0.005 1 436 44 44 LEU HB2 H 1.606 0.006 2 437 44 44 LEU HB3 H 1.100 0.006 2 438 44 44 LEU HG H 1.500 0.003 1 439 44 44 LEU HD1 H 0.723 0.005 2 440 44 44 LEU HD2 H 0.723 0.005 2 441 44 44 LEU CA C 52.839 0.074 1 442 44 44 LEU CB C 44.529 0.038 1 443 44 44 LEU CD1 C 23.688 0.090 2 444 44 44 LEU CD2 C 23.688 0.090 2 445 44 44 LEU CG C 25.825 0.014 1 446 44 44 LEU N N 126.700 0.041 1 447 45 45 THR H H 8.846 0.003 1 448 45 45 THR HA H 5.282 0.003 1 449 45 45 THR HB H 3.666 0.005 1 450 45 45 THR HG2 H 0.889 0.003 1 451 45 45 THR CA C 59.240 0.033 1 452 45 45 THR CB C 72.146 0.019 1 453 45 45 THR CG2 C 21.306 0.035 1 454 45 45 THR N N 112.945 0.049 1 455 46 46 HIS H H 8.620 0.003 1 456 46 46 HIS HA H 4.956 0.007 1 457 46 46 HIS HB2 H 2.871 0.001 2 458 46 46 HIS HB3 H 2.797 0.002 2 459 46 46 HIS CA C 55.757 0.033 1 460 46 46 HIS CB C 34.673 0.042 1 461 46 46 HIS N N 120.347 0.032 1 462 47 47 ASN H H 9.136 0.003 1 463 47 47 ASN HA H 4.178 0.002 1 464 47 47 ASN HB2 H 2.920 0.010 2 465 47 47 ASN HB3 H 2.290 0.003 2 466 47 47 ASN HD21 H 7.324 0.011 2 467 47 47 ASN HD22 H 6.691 0.001 2 468 47 47 ASN CA C 53.481 0.016 1 469 47 47 ASN CB C 36.888 0.100 1 470 47 47 ASN N N 128.187 0.056 1 471 47 47 ASN ND2 N 111.650 0.009 1 472 48 48 GLY H H 8.633 0.002 1 473 48 48 GLY HA2 H 4.110 0.006 2 474 48 48 GLY HA3 H 3.537 0.006 2 475 48 48 GLY CA C 45.279 0.090 1 476 48 48 GLY N N 103.028 0.023 1 477 49 49 LYS H H 7.790 0.002 1 478 49 49 LYS HA H 4.572 0.003 1 479 49 49 LYS HB2 H 1.851 0.011 2 480 49 49 LYS HB3 H 1.851 0.011 2 481 49 49 LYS HE2 H 3.094 0.007 2 482 49 49 LYS HE3 H 3.094 0.007 2 483 49 49 LYS HG2 H 1.464 0.002 2 484 49 49 LYS HG3 H 1.464 0.002 2 485 49 49 LYS CA C 54.677 0.061 1 486 49 49 LYS CB C 33.823 0.017 1 487 49 49 LYS CG C 24.403 0.001 1 488 49 49 LYS CD C 28.772 0.000 1 489 49 49 LYS CE C 41.859 0.024 1 490 49 49 LYS N N 121.730 0.024 1 491 50 50 THR H H 8.735 0.001 1 492 50 50 THR HA H 4.254 0.002 1 493 50 50 THR HB H 3.962 0.005 1 494 50 50 THR HG2 H 1.134 0.002 1 495 50 50 THR CA C 63.304 0.109 1 496 50 50 THR CB C 68.732 0.030 1 497 50 50 THR CG2 C 22.603 0.024 1 498 50 50 THR N N 121.190 0.033 1 499 51 51 LEU H H 8.586 0.006 1 500 51 51 LEU HA H 3.973 0.003 1 501 51 51 LEU HB2 H 1.483 0.004 2 502 51 51 LEU HB3 H 0.944 0.013 2 503 51 51 LEU HD1 H 0.394 0.006 2 504 51 51 LEU HD2 H 0.394 0.006 2 505 51 51 LEU CA C 54.125 0.086 1 506 51 51 LEU CB C 41.715 0.039 1 507 51 51 LEU CG C 29.645 0.003 1 508 51 51 LEU CD1 C 25.336 0.018 2 509 51 51 LEU CD2 C 25.336 0.018 2 510 51 51 LEU N N 127.406 0.043 1 511 52 52 ASP H H 8.974 0.001 1 512 52 52 ASP HA H 4.840 0.011 1 513 52 52 ASP HB2 H 3.116 0.004 2 514 52 52 ASP HB3 H 2.626 0.008 2 515 52 52 ASP CA C 51.377 0.035 1 516 52 52 ASP CB C 43.019 0.008 1 517 52 52 ASP N N 126.711 0.049 1 518 53 53 PRO HA H 4.095 0.005 1 519 53 53 PRO HB2 H 2.157 0.010 2 520 53 53 PRO HB3 H 1.980 0.002 2 521 53 53 PRO HG2 H 2.101 0.002 2 522 53 53 PRO HG3 H 1.880 0.003 2 523 53 53 PRO HD2 H 3.782 0.005 2 524 53 53 PRO HD3 H 3.782 0.005 2 525 53 53 PRO CA C 64.240 0.057 1 526 53 53 PRO CB C 33.077 0.025 1 527 53 53 PRO CG C 27.460 0.093 1 528 53 53 PRO CD C 51.479 0.097 1 529 54 54 SER H H 8.643 0.001 1 530 54 54 SER HA H 4.330 0.010 1 531 54 54 SER HB2 H 3.886 0.004 2 532 54 54 SER HB3 H 3.886 0.004 2 533 54 54 SER CA C 59.971 0.030 1 534 54 54 SER CB C 63.881 0.072 1 535 54 54 SER N N 110.024 0.019 1 536 55 55 LEU H H 7.722 0.001 1 537 55 55 LEU HA H 4.645 0.006 1 538 55 55 LEU HB2 H 1.920 0.004 2 539 55 55 LEU HB3 H 1.497 0.004 2 540 55 55 LEU HG H 1.569 0.010 1 541 55 55 LEU HD1 H 0.716 0.002 2 542 55 55 LEU HD2 H 0.597 0.006 2 543 55 55 LEU CA C 50.579 8.010 1 544 55 55 LEU CB C 43.928 0.035 1 545 55 55 LEU CG C 28.894 0.128 1 546 55 55 LEU CD1 C 24.026 0.032 2 547 55 55 LEU CD2 C 23.192 0.005 2 548 55 55 LEU N N 123.514 0.050 1 549 56 56 THR H H 8.335 0.004 1 550 56 56 THR HA H 4.921 0.011 1 551 56 56 THR HB H 4.690 0.005 1 552 56 56 THR HG2 H 1.246 0.003 1 553 56 56 THR CA C 60.266 0.043 1 554 56 56 THR CB C 71.553 0.031 1 555 56 56 THR CG2 C 22.209 0.026 1 556 56 56 THR N N 107.845 0.023 1 557 57 57 LEU H H 8.117 0.002 1 558 57 57 LEU HA H 3.992 0.005 1 559 57 57 LEU HB2 H 1.944 0.010 2 560 57 57 LEU HB3 H 1.487 0.002 2 561 57 57 LEU HD1 H 0.865 0.006 2 562 57 57 LEU HD2 H 0.681 0.004 2 563 57 57 LEU CA C 58.658 0.051 1 564 57 57 LEU CB C 39.774 0.035 1 565 57 57 LEU CG C 25.759 0.000 1 566 57 57 LEU CD1 C 25.955 0.009 2 567 57 57 LEU CD2 C 23.000 0.015 2 568 57 57 LEU N N 118.354 0.031 1 569 58 58 ALA H H 8.730 0.002 1 570 58 58 ALA HA H 4.075 0.006 1 571 58 58 ALA HB H 1.393 0.005 1 572 58 58 ALA CA C 55.047 0.073 1 573 58 58 ALA CB C 18.267 0.075 1 574 58 58 ALA N N 120.467 0.031 1 575 59 59 GLU H H 7.890 0.002 1 576 59 59 GLU HA H 3.935 0.004 1 577 59 59 GLU HB2 H 2.151 0.004 2 578 59 59 GLU HB3 H 1.772 0.003 2 579 59 59 GLU HG2 H 2.197 0.009 2 580 59 59 GLU HG3 H 2.073 0.011 2 581 59 59 GLU CA C 58.914 0.043 1 582 59 59 GLU CB C 29.623 0.030 1 583 59 59 GLU CG C 37.625 0.080 1 584 59 59 GLU N N 119.907 0.041 1 585 60 60 TYR H H 7.448 0.004 1 586 60 60 TYR HA H 4.554 0.002 1 587 60 60 TYR HB2 H 3.355 0.002 2 588 60 60 TYR HB3 H 2.631 0.003 2 589 60 60 TYR HD1 H 7.160 0.005 3 590 60 60 TYR HD2 H 7.160 0.005 3 591 60 60 TYR HE1 H 6.865 0.003 3 592 60 60 TYR HE2 H 6.865 0.003 3 593 60 60 TYR CA C 59.463 0.039 1 594 60 60 TYR CB C 40.288 0.050 1 595 60 60 TYR N N 116.582 0.019 1 596 61 61 GLY H H 8.067 0.001 1 597 61 61 GLY HA2 H 4.001 0.010 2 598 61 61 GLY HA3 H 3.813 0.001 2 599 61 61 GLY CA C 46.380 0.016 1 600 61 61 GLY N N 109.141 0.018 1 601 62 62 ILE H H 7.416 0.001 1 602 62 62 ILE HA H 3.614 0.005 1 603 62 62 ILE HB H 1.551 0.006 1 604 62 62 ILE HG12 H 1.148 0.002 2 605 62 62 ILE HG13 H 0.010 0.007 2 606 62 62 ILE HG2 H 0.543 0.003 1 607 62 62 ILE HD1 H 0.366 0.006 1 608 62 62 ILE CA C 61.392 0.045 1 609 62 62 ILE CB C 36.445 0.037 1 610 62 62 ILE CG1 C 27.430 0.034 1 611 62 62 ILE CG2 C 17.594 0.008 1 612 62 62 ILE CD1 C 13.647 0.053 1 613 62 62 ILE N N 120.506 0.015 1 614 63 63 THR H H 7.408 0.001 1 615 63 63 THR HA H 4.528 0.004 1 616 63 63 THR HB H 4.367 0.006 1 617 63 63 THR HG2 H 1.127 0.003 1 618 63 63 THR CA C 58.942 0.067 1 619 63 63 THR CB C 68.304 0.032 1 620 63 63 THR CG2 C 21.892 0.004 1 621 63 63 THR N N 117.984 0.035 1 622 64 64 PRO HA H 4.237 0.009 1 623 64 64 PRO HB2 H 2.263 0.004 2 624 64 64 PRO HB3 H 1.868 0.006 2 625 64 64 PRO HG2 H 2.106 0.002 2 626 64 64 PRO HG3 H 1.736 0.007 2 627 64 64 PRO HD2 H 3.750 0.005 2 628 64 64 PRO HD3 H 3.578 0.006 2 629 64 64 PRO CA C 64.568 0.026 1 630 64 64 PRO CB C 31.861 0.017 1 631 64 64 PRO CG C 28.230 0.044 1 632 64 64 PRO CD C 50.774 0.046 1 633 65 65 GLY H H 9.286 0.003 1 634 65 65 GLY HA2 H 4.256 0.009 2 635 65 65 GLY HA3 H 3.682 0.006 2 636 65 65 GLY CA C 44.719 0.084 1 637 65 65 GLY N N 112.539 0.035 1 638 66 66 SER H H 7.822 0.002 1 639 66 66 SER HA H 4.535 0.004 1 640 66 66 SER HB2 H 3.819 0.002 2 641 66 66 SER HB3 H 3.744 0.005 2 642 66 66 SER CA C 60.415 0.108 1 643 66 66 SER CB C 64.604 0.018 1 644 66 66 SER N N 116.523 0.057 1 645 67 67 THR H H 8.715 0.003 1 646 67 67 THR HA H 5.342 0.003 1 647 67 67 THR HB H 3.922 0.006 1 648 67 67 THR HG2 H 1.060 0.005 1 649 67 67 THR CA C 62.059 0.055 1 650 67 67 THR CB C 70.858 0.022 1 651 67 67 THR CG2 C 21.975 0.024 1 652 67 67 THR N N 118.238 0.026 1 653 68 68 ILE H H 9.097 0.002 1 654 68 68 ILE CA C 59.434 0.026 1 655 68 68 ILE CB C 40.783 0.037 1 656 68 68 ILE CD1 C 14.455 0.087 1 657 68 68 ILE CG1 C 27.629 0.074 1 658 68 68 ILE CG2 C 18.832 0.010 1 659 68 68 ILE HA H 4.761 0.004 1 660 68 68 ILE HB H 1.878 0.004 1 661 68 68 ILE HG12 H 1.337 0.001 2 662 68 68 ILE HG13 H 0.962 0.004 2 663 68 68 ILE HG2 H 0.804 0.003 1 664 68 68 ILE HD1 H 0.605 0.004 1 665 68 68 ILE N N 126.891 0.036 1 666 69 69 THR H H 8.903 0.002 1 667 69 69 THR HA H 4.566 0.002 1 668 69 69 THR HB H 4.102 0.004 1 669 69 69 THR HG2 H 1.077 0.005 1 670 69 69 THR CA C 63.014 0.105 1 671 69 69 THR CB C 70.043 0.085 1 672 69 69 THR CG2 C 21.918 0.007 1 673 69 69 THR N N 120.333 0.038 1 674 70 70 LEU H H 8.191 0.002 1 675 70 70 LEU CA C 54.088 0.032 1 676 70 70 LEU CB C 44.772 0.037 1 677 70 70 LEU CD1 C 27.740 0.013 2 678 70 70 LEU CD2 C 26.823 0.017 2 679 70 70 LEU CG C 27.283 0.000 1 680 70 70 LEU HA H 4.984 0.003 1 681 70 70 LEU HB2 H 1.864 0.004 2 682 70 70 LEU HB3 H 1.101 0.006 2 683 70 70 LEU HD1 H 0.854 0.003 2 684 70 70 LEU HD2 H 0.656 0.001 2 685 70 70 LEU HG H 1.346 0.002 1 686 70 70 LEU N N 126.490 0.035 1 687 71 71 GLU H H 9.089 0.001 1 688 71 71 GLU CA C 54.828 0.085 1 689 71 71 GLU CB C 33.391 0.023 1 690 71 71 GLU CG C 36.270 0.000 1 691 71 71 GLU HA H 4.505 0.005 1 692 71 71 GLU HB2 H 1.845 0.002 2 693 71 71 GLU HB3 H 1.728 0.006 2 694 71 71 GLU HG2 H 2.068 0.006 2 695 71 71 GLU HG3 H 2.068 0.006 2 696 71 71 GLU N N 125.912 0.038 1 697 72 72 ILE H H 8.526 0.004 1 698 72 72 ILE HA H 4.570 0.004 1 699 72 72 ILE HB H 1.700 0.005 1 700 72 72 ILE HG12 H 1.395 0.003 2 701 72 72 ILE HG13 H 1.395 0.003 2 702 72 72 ILE HG2 H 0.877 0.003 1 703 72 72 ILE HD1 H 0.758 0.001 1 704 72 72 ILE CA C 59.629 0.040 1 705 72 72 ILE CB C 38.376 0.020 1 706 72 72 ILE CG1 C 27.601 0.003 1 707 72 72 ILE CG2 C 17.633 0.034 1 708 72 72 ILE CD1 C 12.757 0.036 1 709 72 72 ILE N N 123.229 0.046 1 710 73 73 LYS H H 8.837 0.002 1 711 73 73 LYS HA H 4.178 0.005 1 712 73 73 LYS HB2 H 1.723 0.002 2 713 73 73 LYS HB3 H 1.592 0.008 2 714 73 73 LYS HG2 H 1.278 0.003 2 715 73 73 LYS HG3 H 1.278 0.003 2 716 73 73 LYS HE2 H 2.866 0.000 2 717 73 73 LYS HE3 H 2.866 0.000 2 718 73 73 LYS CA C 56.564 0.060 1 719 73 73 LYS CB C 33.320 0.021 1 720 73 73 LYS CG C 24.996 0.101 1 721 73 73 LYS CD C 28.970 0.000 1 722 73 73 LYS CE C 42.023 0.000 1 723 73 73 LYS N N 129.392 0.046 1 724 74 74 LYS H H 8.266 0.001 1 725 74 74 LYS HA H 4.255 0.004 1 726 74 74 LYS HB2 H 1.667 0.015 2 727 74 74 LYS HB3 H 1.667 0.015 2 728 74 74 LYS HG2 H 1.378 0.009 2 729 74 74 LYS HG3 H 1.378 0.009 2 730 74 74 LYS HE2 H 2.943 0.000 2 731 74 74 LYS HE3 H 2.943 0.000 2 732 74 74 LYS CA C 56.000 0.022 1 733 74 74 LYS CB C 33.223 0.010 1 734 74 74 LYS CG C 24.523 0.000 1 735 74 74 LYS CD C 28.670 0.000 1 736 74 74 LYS CE C 42.091 0.000 1 737 74 74 LYS N N 123.476 0.030 1 738 75 75 LYS H H 8.572 0.001 1 739 75 75 LYS HA H 4.245 0.004 1 740 75 75 LYS HB2 H 1.750 0.010 2 741 75 75 LYS HB3 H 1.750 0.010 2 742 75 75 LYS HG2 H 1.404 0.005 2 743 75 75 LYS HG3 H 1.404 0.005 2 744 75 75 LYS HD2 H 1.638 0.017 2 745 75 75 LYS HD3 H 1.638 0.017 2 746 75 75 LYS HE2 H 2.949 0.000 2 747 75 75 LYS HE3 H 2.949 0.000 2 748 75 75 LYS CA C 56.677 0.074 1 749 75 75 LYS CB C 32.876 0.097 1 750 75 75 LYS CG C 24.538 0.000 1 751 75 75 LYS CD C 28.814 0.073 1 752 75 75 LYS CE C 42.164 0.000 1 753 75 75 LYS N N 124.450 0.028 1 754 76 76 GLY H H 8.549 0.001 1 755 76 76 GLY HA2 H 3.925 0.001 2 756 76 76 GLY HA3 H 3.925 0.001 2 757 76 76 GLY CA C 45.330 0.000 1 758 76 76 GLY N N 110.666 0.043 1 759 77 77 GLY H H 8.332 0.001 1 760 77 77 GLY HA2 H 3.927 0.001 2 761 77 77 GLY HA3 H 3.927 0.001 2 762 77 77 GLY CA C 45.300 0.011 1 763 77 77 GLY N N 108.740 0.028 1 764 78 78 LEU H H 8.165 0.001 1 765 78 78 LEU HA H 4.263 0.003 1 766 78 78 LEU HB2 H 1.538 0.001 2 767 78 78 LEU HB3 H 1.481 0.002 2 768 78 78 LEU HD1 H 0.849 0.000 2 769 78 78 LEU HD2 H 0.791 0.002 2 770 78 78 LEU CA C 55.127 0.042 1 771 78 78 LEU CB C 42.290 0.024 1 772 78 78 LEU CG C 26.726 0.000 1 773 78 78 LEU CD1 C 24.565 0.000 2 774 78 78 LEU CD2 C 23.635 0.073 2 775 78 78 LEU N N 121.371 0.012 1 776 79 79 GLU H H 8.436 0.002 1 777 79 79 GLU HA H 4.135 0.006 1 778 79 79 GLU HB2 H 1.837 0.006 2 779 79 79 GLU HB3 H 1.837 0.006 2 780 79 79 GLU HG2 H 2.155 0.001 2 781 79 79 GLU HG3 H 2.083 0.002 2 782 79 79 GLU CA C 56.628 0.084 1 783 79 79 GLU CB C 32.156 2.725 1 784 79 79 GLU CG C 36.141 0.002 1 785 79 79 GLU N N 121.303 0.024 1 stop_ save_