data_25994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for designed protein E_1r26 ; _BMRB_accession_number 25994 _BMRB_flat_file_name bmr25994.str _Entry_type original _Submission_date 2016-03-12 _Accession_date 2016-03-22 _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 Zhou Xiaoqun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 545 "13C chemical shifts" 311 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 update BMRB 'update entry citation' 2016-10-13 original author 'original release' stop_ _Original_release_date 2016-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Proteins of well-defined structures can be designed without backbone readjustment by a statistical model. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27522946 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Xiaoqun . . 2 Xiong Peng . . 3 Wang Meng . . 4 Ma Rongsheng . . 5 Zhang Jiahai . . 6 Chen Quan . . 7 Liu Haiyan . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_name_full 'Journal of structural biology' _Journal_volume 196 _Journal_issue 3 _Journal_ISSN 1095-8657 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 350 _Page_last 357 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'designed protein E_1r26' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $E_1r26 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_E_1r26 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E_1r26 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MARPSNVKPSPHVIKSLEEL REATASNRISVIVFTHPDSK RSKEIKEKLKKLAEEFPDVD IYLVDTSTNPEAREWYNITS VPTFVIEKGGEPLGEVKGPD IDKLRETLDELLARLEHHHH HH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ARG 4 4 PRO 5 5 SER 6 6 ASN 7 7 VAL 8 8 LYS 9 9 PRO 10 10 SER 11 11 PRO 12 12 HIS 13 13 VAL 14 14 ILE 15 15 LYS 16 16 SER 17 17 LEU 18 18 GLU 19 19 GLU 20 20 LEU 21 21 ARG 22 22 GLU 23 23 ALA 24 24 THR 25 25 ALA 26 26 SER 27 27 ASN 28 28 ARG 29 29 ILE 30 30 SER 31 31 VAL 32 32 ILE 33 33 VAL 34 34 PHE 35 35 THR 36 36 HIS 37 37 PRO 38 38 ASP 39 39 SER 40 40 LYS 41 41 ARG 42 42 SER 43 43 LYS 44 44 GLU 45 45 ILE 46 46 LYS 47 47 GLU 48 48 LYS 49 49 LEU 50 50 LYS 51 51 LYS 52 52 LEU 53 53 ALA 54 54 GLU 55 55 GLU 56 56 PHE 57 57 PRO 58 58 ASP 59 59 VAL 60 60 ASP 61 61 ILE 62 62 TYR 63 63 LEU 64 64 VAL 65 65 ASP 66 66 THR 67 67 SER 68 68 THR 69 69 ASN 70 70 PRO 71 71 GLU 72 72 ALA 73 73 ARG 74 74 GLU 75 75 TRP 76 76 TYR 77 77 ASN 78 78 ILE 79 79 THR 80 80 SER 81 81 VAL 82 82 PRO 83 83 THR 84 84 PHE 85 85 VAL 86 86 ILE 87 87 GLU 88 88 LYS 89 89 GLY 90 90 GLY 91 91 GLU 92 92 PRO 93 93 LEU 94 94 GLY 95 95 GLU 96 96 VAL 97 97 LYS 98 98 GLY 99 99 PRO 100 100 ASP 101 101 ILE 102 102 ASP 103 103 LYS 104 104 LEU 105 105 ARG 106 106 GLU 107 107 THR 108 108 LEU 109 109 ASP 110 110 GLU 111 111 LEU 112 112 LEU 113 113 ALA 114 114 ARG 115 115 LEU 116 116 GLU 117 117 HIS 118 118 HIS 119 119 HIS 120 120 HIS 121 121 HIS 122 122 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E_1r26 . . . . . . 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 $E_1r26 '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 _Isotopic_labeling $E_1r26 . mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 0.02 mM 'natural abundance' EDTA 0.01 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M 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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' 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 _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 HB2 H 2.162 . . 2 1 1 MET HB3 H 2.162 . . 3 1 1 MET HG2 H 2.488 . . 4 1 1 MET HG3 H 2.488 . . 5 2 2 ALA H H 8.047 . . 6 2 2 ALA HA H 3.949 . . 7 2 2 ALA HB H 1.357 . . 8 2 2 ALA CA C 54.563 . . 9 2 2 ALA CB C 18.570 . . 10 2 2 ALA N N 119.005 . . 11 3 3 ARG H H 7.274 . . 12 3 3 ARG HA H 4.130 . . 13 3 3 ARG CA C 58.250 . . 14 3 3 ARG CB C 29.788 . . 15 3 3 ARG N N 115.336 . . 16 4 4 PRO HA H 4.447 . . 17 4 4 PRO HB3 H 2.321 . . 18 4 4 PRO HG2 H 2.007 . . 19 4 4 PRO HG3 H 2.007 . . 20 4 4 PRO HD2 H 3.851 . . 21 4 4 PRO CA C 63.291 . . 22 4 4 PRO CB C 32.080 . . 23 4 4 PRO CG C 27.412 . . 24 4 4 PRO CD C 50.674 . . 25 5 5 SER H H 8.504 . . 26 5 5 SER HA H 4.385 . . 27 5 5 SER HB2 H 3.845 . . 28 5 5 SER HB3 H 3.845 . . 29 5 5 SER CA C 58.578 . . 30 5 5 SER CB C 63.891 . . 31 5 5 SER N N 116.182 . . 32 6 6 ASN H H 8.484 . . 33 6 6 ASN HA H 4.694 . . 34 6 6 ASN HB2 H 2.798 . . 35 6 6 ASN HB3 H 2.798 . . 36 6 6 ASN CA C 53.235 . . 37 6 6 ASN CB C 38.474 . . 38 6 6 ASN N N 120.082 . . 39 7 7 VAL H H 7.884 . . 40 7 7 VAL HA H 4.098 . . 41 7 7 VAL HB H 2.015 . . 42 7 7 VAL CA C 62.128 . . 43 7 7 VAL CB C 32.844 . . 44 7 7 VAL N N 119.811 . . 45 8 8 LYS H H 8.457 . . 46 8 8 LYS HA H 4.585 . . 47 8 8 LYS HB2 H 1.713 . . 48 8 8 LYS HB3 H 1.713 . . 49 8 8 LYS HG2 H 1.443 . . 50 8 8 LYS HG3 H 1.443 . . 51 8 8 LYS CA C 54.121 . . 52 8 8 LYS CB C 32.339 . . 53 8 8 LYS N N 126.656 . . 54 9 9 PRO HA H 4.457 . . 55 9 9 PRO HB3 H 2.308 . . 56 9 9 PRO HG2 H 2.030 . . 57 9 9 PRO HG3 H 2.030 . . 58 9 9 PRO HD2 H 3.920 . . 59 9 9 PRO CA C 63.151 . . 60 9 9 PRO CB C 32.548 . . 61 9 9 PRO CG C 27.593 . . 62 9 9 PRO CD C 50.835 . . 63 10 10 SER H H 8.091 . . 64 10 10 SER HA H 4.790 . . 65 10 10 SER HB2 H 3.688 . . 66 10 10 SER HB3 H 3.688 . . 67 10 10 SER CA C 56.193 . . 68 10 10 SER CB C 64.807 . . 69 10 10 SER N N 114.879 . . 70 11 11 PRO HA H 4.718 . . 71 11 11 PRO HB2 H 1.754 . . 72 11 11 PRO HB3 H 1.754 . . 73 11 11 PRO CA C 61.857 . . 74 11 11 PRO CB C 34.551 . . 75 11 11 PRO CG C 25.611 . . 76 12 12 HIS H H 8.728 . . 77 12 12 HIS HA H 4.846 . . 78 12 12 HIS HB2 H 3.102 . . 79 12 12 HIS HB3 H 3.102 . . 80 12 12 HIS CA C 55.018 . . 81 12 12 HIS CB C 32.013 . . 82 12 12 HIS N N 122.847 . . 83 13 13 VAL H H 8.601 . . 84 13 13 VAL HA H 4.117 . . 85 13 13 VAL HB H 1.905 . . 86 13 13 VAL CA C 63.767 . . 87 13 13 VAL CB C 31.742 . . 88 13 13 VAL N N 129.151 . . 89 14 14 ILE H H 8.262 . . 90 14 14 ILE HA H 4.280 . . 91 14 14 ILE HB H 1.965 . . 92 14 14 ILE HG12 H 1.562 . . 93 14 14 ILE HG13 H 1.562 . . 94 14 14 ILE CA C 57.820 . . 95 14 14 ILE CB C 32.874 . . 96 14 14 ILE CD1 C 9.721 . . 97 14 14 ILE N N 128.359 . . 98 15 15 LYS H H 9.207 . . 99 15 15 LYS HA H 4.599 . . 100 15 15 LYS HB2 H 1.951 . . 101 15 15 LYS HB3 H 1.951 . . 102 15 15 LYS HG2 H 1.475 . . 103 15 15 LYS HG3 H 1.475 . . 104 15 15 LYS HD2 H 1.710 . . 105 15 15 LYS HD3 H 1.710 . . 106 15 15 LYS HE2 H 2.985 . . 107 15 15 LYS HE3 H 2.985 . . 108 15 15 LYS CA C 56.378 . . 109 15 15 LYS CB C 33.586 . . 110 15 15 LYS CG C 24.749 . . 111 15 15 LYS CD C 28.793 . . 112 15 15 LYS CE C 41.533 . . 113 15 15 LYS N N 124.184 . . 114 16 16 SER H H 7.455 . . 115 16 16 SER HA H 4.810 . . 116 16 16 SER HB2 H 4.239 . . 117 16 16 SER CA C 57.145 . . 118 16 16 SER CB C 66.340 . . 119 16 16 SER N N 112.029 . . 120 17 17 LEU H H 9.079 . . 121 17 17 LEU HA H 3.874 . . 122 17 17 LEU HB2 H 1.679 . . 123 17 17 LEU HG H 1.227 . . 124 17 17 LEU CA C 57.446 . . 125 17 17 LEU CB C 41.242 . . 126 17 17 LEU CG C 25.329 . . 127 17 17 LEU N N 123.717 . . 128 18 18 GLU H H 8.725 . . 129 18 18 GLU HA H 3.779 . . 130 18 18 GLU HB2 H 1.970 . . 131 18 18 GLU HG2 H 1.955 . . 132 18 18 GLU HG3 H 1.955 . . 133 18 18 GLU CA C 60.369 . . 134 18 18 GLU CB C 28.684 . . 135 18 18 GLU CG C 36.378 . . 136 18 18 GLU N N 119.255 . . 137 19 19 GLU H H 7.791 . . 138 19 19 GLU HA H 3.956 . . 139 19 19 GLU HB2 H 2.133 . . 140 19 19 GLU HB3 H 2.133 . . 141 19 19 GLU HG2 H 2.357 . . 142 19 19 GLU HG3 H 2.357 . . 143 19 19 GLU CA C 58.988 . . 144 19 19 GLU CB C 30.097 . . 145 19 19 GLU CG C 36.180 . . 146 19 19 GLU N N 119.787 . . 147 20 20 LEU H H 7.584 . . 148 20 20 LEU HA H 3.732 . . 149 20 20 LEU HB2 H 2.095 . . 150 20 20 LEU HG H 1.535 . . 151 20 20 LEU HD1 H 0.790 . . 152 20 20 LEU HD2 H 0.383 . . 153 20 20 LEU CA C 57.940 . . 154 20 20 LEU CB C 41.732 . . 155 20 20 LEU CG C 26.585 . . 156 20 20 LEU N N 121.139 . . 157 21 21 ARG H H 8.406 . . 158 21 21 ARG HA H 3.806 . . 159 21 21 ARG HB2 H 1.696 . . 160 21 21 ARG HB3 H 1.696 . . 161 21 21 ARG HG2 H 1.445 . . 162 21 21 ARG HG3 H 1.445 . . 163 21 21 ARG HD2 H 2.586 . . 164 21 21 ARG HD3 H 2.586 . . 165 21 21 ARG CA C 58.557 . . 166 21 21 ARG CB C 29.185 . . 167 21 21 ARG CG C 26.604 . . 168 21 21 ARG CD C 42.245 . . 169 21 21 ARG N N 117.786 . . 170 22 22 GLU H H 7.627 . . 171 22 22 GLU HA H 3.974 . . 172 22 22 GLU HB2 H 1.991 . . 173 22 22 GLU HB3 H 1.991 . . 174 22 22 GLU HG2 H 2.184 . . 175 22 22 GLU HG3 H 2.184 . . 176 22 22 GLU CA C 58.878 . . 177 22 22 GLU CB C 29.498 . . 178 22 22 GLU CG C 35.988 . . 179 22 22 GLU N N 118.353 . . 180 23 23 ALA H H 7.847 . . 181 23 23 ALA HA H 4.064 . . 182 23 23 ALA HB H 1.223 . . 183 23 23 ALA CA C 55.002 . . 184 23 23 ALA CB C 17.881 . . 185 23 23 ALA N N 121.906 . . 186 24 24 THR H H 7.896 . . 187 24 24 THR HA H 4.447 . . 188 24 24 THR HB H 4.251 . . 189 24 24 THR CA C 62.792 . . 190 24 24 THR CB C 69.257 . . 191 24 24 THR CG2 C 21.278 . . 192 24 24 THR N N 104.652 . . 193 25 25 ALA H H 7.148 . . 194 25 25 ALA HA H 4.261 . . 195 25 25 ALA HB H 1.436 . . 196 25 25 ALA CA C 52.998 . . 197 25 25 ALA CB C 17.985 . . 198 25 25 ALA N N 125.073 . . 199 26 26 SER H H 7.640 . . 200 26 26 SER HA H 4.376 . . 201 26 26 SER HB2 H 4.036 . . 202 26 26 SER HB3 H 4.036 . . 203 26 26 SER CA C 58.494 . . 204 26 26 SER CB C 64.476 . . 205 26 26 SER N N 113.958 . . 206 27 27 ASN H H 8.330 . . 207 27 27 ASN HA H 4.639 . . 208 27 27 ASN HB2 H 2.959 . . 209 27 27 ASN CA C 53.746 . . 210 27 27 ASN CB C 38.006 . . 211 27 27 ASN N N 117.224 . . 212 28 28 ARG H H 8.008 . . 213 28 28 ARG HA H 4.437 . . 214 28 28 ARG HB2 H 2.070 . . 215 28 28 ARG HB3 H 2.070 . . 216 28 28 ARG HG2 H 1.526 . . 217 28 28 ARG HG3 H 1.526 . . 218 28 28 ARG HD2 H 2.991 . . 219 28 28 ARG HD3 H 2.991 . . 220 28 28 ARG CA C 55.576 . . 221 28 28 ARG CB C 32.294 . . 222 28 28 ARG N N 119.498 . . 223 29 29 ILE H H 8.877 . . 224 29 29 ILE HA H 4.068 . . 225 29 29 ILE HB H 1.740 . . 226 29 29 ILE CA C 63.244 . . 227 29 29 ILE CB C 37.428 . . 228 29 29 ILE CG1 C 29.052 . . 229 29 29 ILE CG2 C 17.747 . . 230 29 29 ILE N N 123.190 . . 231 30 30 SER H H 9.265 . . 232 30 30 SER HA H 4.807 . . 233 30 30 SER HB2 H 3.787 . . 234 30 30 SER HB3 H 3.787 . . 235 30 30 SER HG H 5.544 . . 236 30 30 SER CA C 57.409 . . 237 30 30 SER CB C 65.686 . . 238 30 30 SER N N 122.462 . . 239 31 31 VAL H H 9.358 . . 240 31 31 VAL HA H 4.718 . . 241 31 31 VAL HB H 1.950 . . 242 31 31 VAL CA C 60.741 . . 243 31 31 VAL CB C 33.283 . . 244 31 31 VAL N N 124.147 . . 245 32 32 ILE H H 9.961 . . 246 32 32 ILE HA H 4.321 . . 247 32 32 ILE HB H 1.630 . . 248 32 32 ILE HG12 H 1.099 . . 249 32 32 ILE HD1 H 0.056 . . 250 32 32 ILE CA C 61.073 . . 251 32 32 ILE CB C 38.561 . . 252 32 32 ILE CG1 C 27.367 . . 253 32 32 ILE CG2 C 14.715 . . 254 32 32 ILE N N 129.180 . . 255 33 33 VAL H H 9.120 . . 256 33 33 VAL HA H 4.305 . . 257 33 33 VAL HB H 2.169 . . 258 33 33 VAL HG1 H 0.838 . . 259 33 33 VAL HG2 H 0.507 . . 260 33 33 VAL CA C 61.494 . . 261 33 33 VAL CB C 32.178 . . 262 33 33 VAL N N 127.499 . . 263 34 34 PHE H H 8.823 . . 264 34 34 PHE HA H 5.165 . . 265 34 34 PHE HB2 H 2.907 . . 266 34 34 PHE CA C 57.126 . . 267 34 34 PHE CB C 40.134 . . 268 34 34 PHE N N 126.306 . . 269 35 35 THR H H 8.549 . . 270 35 35 THR HA H 4.684 . . 271 35 35 THR HB H 4.078 . . 272 35 35 THR CA C 59.862 . . 273 35 35 THR CB C 71.498 . . 274 35 35 THR CG2 C 20.713 . . 275 35 35 THR N N 112.608 . . 276 36 36 HIS H H 7.995 . . 277 36 36 HIS HB2 H 3.013 . . 278 36 36 HIS HB3 H 3.013 . . 279 36 36 HIS CB C 34.790 . . 280 36 36 HIS N N 121.480 . . 281 37 37 PRO HA H 4.350 . . 282 37 37 PRO HB3 H 2.240 . . 283 37 37 PRO HG2 H 1.760 . . 284 37 37 PRO HG3 H 1.760 . . 285 37 37 PRO HD2 H 4.009 . . 286 37 37 PRO HD3 H 4.009 . . 287 37 37 PRO CA C 64.813 . . 288 37 37 PRO CB C 32.177 . . 289 37 37 PRO CG C 27.436 . . 290 38 38 ASP H H 10.427 . . 291 38 38 ASP HA H 4.771 . . 292 38 38 ASP HB2 H 2.861 . . 293 38 38 ASP CA C 54.723 . . 294 38 38 ASP CB C 40.782 . . 295 38 38 ASP N N 120.608 . . 296 39 39 SER H H 7.865 . . 297 39 39 SER HA H 4.088 . . 298 39 39 SER HB2 H 3.883 . . 299 39 39 SER HB3 H 3.883 . . 300 39 39 SER CA C 57.959 . . 301 39 39 SER CB C 63.475 . . 302 39 39 SER N N 115.857 . . 303 40 40 LYS H H 8.129 . . 304 40 40 LYS HA H 3.888 . . 305 40 40 LYS HB2 H 1.936 . . 306 40 40 LYS HB3 H 1.936 . . 307 40 40 LYS HG2 H 1.385 . . 308 40 40 LYS HG3 H 1.385 . . 309 40 40 LYS HD2 H 1.689 . . 310 40 40 LYS HD3 H 1.689 . . 311 40 40 LYS HE2 H 2.966 . . 312 40 40 LYS HE3 H 2.966 . . 313 40 40 LYS CA C 60.185 . . 314 40 40 LYS CB C 32.018 . . 315 40 40 LYS CG C 25.251 . . 316 40 40 LYS CD C 29.581 . . 317 40 40 LYS CE C 41.723 . . 318 40 40 LYS N N 122.470 . . 319 41 41 ARG H H 7.311 . . 320 41 41 ARG HA H 4.127 . . 321 41 41 ARG HB2 H 1.904 . . 322 41 41 ARG HB3 H 1.904 . . 323 41 41 ARG HG2 H 1.541 . . 324 41 41 ARG HG3 H 1.541 . . 325 41 41 ARG HE H 7.810 . . 326 41 41 ARG CA C 58.407 . . 327 41 41 ARG CB C 31.808 . . 328 41 41 ARG N N 118.107 . . 329 42 42 SER HB2 H 3.993 . . 330 42 42 SER HB3 H 3.993 . . 331 43 43 LYS HB2 H 1.913 . . 332 43 43 LYS HB3 H 1.913 . . 333 43 43 LYS HG2 H 1.284 . . 334 43 43 LYS HG3 H 1.284 . . 335 43 43 LYS HD2 H 1.656 . . 336 43 43 LYS HD3 H 1.656 . . 337 43 43 LYS CA C 60.843 . . 338 43 43 LYS CB C 29.613 . . 339 44 44 GLU H H 7.944 . . 340 44 44 GLU HA H 4.110 . . 341 44 44 GLU HB2 H 2.121 . . 342 44 44 GLU HB3 H 2.121 . . 343 44 44 GLU HG2 H 2.398 . . 344 44 44 GLU CA C 59.234 . . 345 44 44 GLU CB C 29.721 . . 346 44 44 GLU N N 117.557 . . 347 45 45 ILE H H 8.001 . . 348 45 45 ILE HA H 3.890 . . 349 45 45 ILE HB H 2.079 . . 350 45 45 ILE HG12 H 1.473 . . 351 45 45 ILE CA C 63.784 . . 352 45 45 ILE CB C 37.516 . . 353 45 45 ILE CG1 C 28.954 . . 354 45 45 ILE CG2 C 17.861 . . 355 45 45 ILE N N 117.036 . . 356 46 46 LYS H H 8.024 . . 357 46 46 LYS HA H 4.016 . . 358 46 46 LYS HB2 H 2.114 . . 359 46 46 LYS HG2 H 1.566 . . 360 46 46 LYS HD2 H 1.707 . . 361 46 46 LYS HD3 H 1.707 . . 362 46 46 LYS HE2 H 2.968 . . 363 46 46 LYS CA C 59.812 . . 364 46 46 LYS CB C 32.142 . . 365 46 46 LYS CG C 25.182 . . 366 46 46 LYS CD C 29.562 . . 367 46 46 LYS CE C 41.853 . . 368 46 46 LYS N N 120.531 . . 369 47 47 GLU H H 8.008 . . 370 47 47 GLU HA H 4.104 . . 371 47 47 GLU HB2 H 2.137 . . 372 47 47 GLU HB3 H 2.137 . . 373 47 47 GLU HG2 H 2.385 . . 374 47 47 GLU HG3 H 2.385 . . 375 47 47 GLU CA C 59.072 . . 376 47 47 GLU CB C 29.408 . . 377 47 47 GLU N N 119.182 . . 378 48 48 LYS H H 8.045 . . 379 48 48 LYS HA H 4.137 . . 380 48 48 LYS HB2 H 1.899 . . 381 48 48 LYS HB3 H 1.899 . . 382 48 48 LYS HG2 H 1.536 . . 383 48 48 LYS HG3 H 1.536 . . 384 48 48 LYS HD2 H 1.772 . . 385 48 48 LYS HD3 H 1.772 . . 386 48 48 LYS CA C 59.058 . . 387 48 48 LYS CB C 32.928 . . 388 48 48 LYS CG C 26.026 . . 389 48 48 LYS CE C 42.308 . . 390 48 48 LYS N N 119.302 . . 391 49 49 LEU H H 8.340 . . 392 49 49 LEU HA H 4.040 . . 393 49 49 LEU HB2 H 2.002 . . 394 49 49 LEU HG H 1.599 . . 395 49 49 LEU CA C 57.155 . . 396 49 49 LEU CB C 41.591 . . 397 49 49 LEU CG C 26.717 . . 398 49 49 LEU N N 119.636 . . 399 50 50 LYS H H 7.697 . . 400 50 50 LYS HA H 3.814 . . 401 50 50 LYS HB2 H 1.946 . . 402 50 50 LYS HB3 H 1.946 . . 403 50 50 LYS HG2 H 1.335 . . 404 50 50 LYS HG3 H 1.335 . . 405 50 50 LYS HD2 H 1.695 . . 406 50 50 LYS HD3 H 1.695 . . 407 50 50 LYS HE2 H 2.938 . . 408 50 50 LYS HE3 H 2.938 . . 409 50 50 LYS CA C 60.218 . . 410 50 50 LYS CB C 31.908 . . 411 50 50 LYS CG C 25.261 . . 412 50 50 LYS CD C 29.672 . . 413 50 50 LYS CE C 41.591 . . 414 50 50 LYS N N 120.074 . . 415 51 51 LYS H H 7.231 . . 416 51 51 LYS HA H 4.122 . . 417 51 51 LYS HB2 H 1.896 . . 418 51 51 LYS HB3 H 1.896 . . 419 51 51 LYS HG2 H 1.517 . . 420 51 51 LYS HG3 H 1.517 . . 421 51 51 LYS HD2 H 1.669 . . 422 51 51 LYS HD3 H 1.669 . . 423 51 51 LYS HE2 H 2.963 . . 424 51 51 LYS HE3 H 2.963 . . 425 51 51 LYS CA C 58.366 . . 426 51 51 LYS CB C 31.804 . . 427 51 51 LYS CG C 25.071 . . 428 51 51 LYS CD C 28.494 . . 429 51 51 LYS CE C 41.902 . . 430 51 51 LYS N N 117.950 . . 431 52 52 LEU H H 7.801 . . 432 52 52 LEU HA H 4.151 . . 433 52 52 LEU HB2 H 1.562 . . 434 52 52 LEU HG H 1.617 . . 435 52 52 LEU HD1 H 0.837 . . 436 52 52 LEU HD2 H 0.733 . . 437 52 52 LEU CA C 58.293 . . 438 52 52 LEU CB C 42.398 . . 439 52 52 LEU N N 120.899 . . 440 53 53 ALA H H 8.045 . . 441 53 53 ALA HA H 3.924 . . 442 53 53 ALA HB H 1.227 . . 443 53 53 ALA CA C 54.446 . . 444 53 53 ALA CB C 17.518 . . 445 53 53 ALA N N 118.500 . . 446 54 54 GLU H H 7.130 . . 447 54 54 GLU HA H 3.853 . . 448 54 54 GLU HB2 H 2.173 . . 449 54 54 GLU HG2 H 2.542 . . 450 54 54 GLU HG3 H 2.542 . . 451 54 54 GLU CA C 58.453 . . 452 54 54 GLU CB C 29.971 . . 453 54 54 GLU CG C 36.736 . . 454 54 54 GLU N N 113.233 . . 455 55 55 GLU H H 7.766 . . 456 55 55 GLU HA H 3.877 . . 457 55 55 GLU HB2 H 2.046 . . 458 55 55 GLU HG2 H 2.231 . . 459 55 55 GLU HG3 H 2.231 . . 460 55 55 GLU CA C 57.942 . . 461 55 55 GLU CB C 30.380 . . 462 55 55 GLU CG C 36.328 . . 463 55 55 GLU N N 118.854 . . 464 56 56 PHE H H 7.523 . . 465 56 56 PHE HA H 4.897 . . 466 56 56 PHE HB2 H 2.856 . . 467 56 56 PHE HD1 H 7.153 . . 468 56 56 PHE HD2 H 7.153 . . 469 56 56 PHE HE1 H 7.269 . . 470 56 56 PHE HE2 H 7.269 . . 471 56 56 PHE CA C 55.361 . . 472 56 56 PHE CB C 39.538 . . 473 56 56 PHE N N 116.255 . . 474 57 57 PRO HA H 4.541 . . 475 57 57 PRO HB3 H 2.295 . . 476 57 57 PRO HG2 H 1.902 . . 477 57 57 PRO HG3 H 1.902 . . 478 57 57 PRO HD2 H 3.290 . . 479 57 57 PRO HD3 H 3.290 . . 480 57 57 PRO CA C 64.388 . . 481 57 57 PRO CB C 31.937 . . 482 58 58 ASP H H 8.333 . . 483 58 58 ASP HA H 4.729 . . 484 58 58 ASP HB2 H 2.902 . . 485 58 58 ASP CA C 54.606 . . 486 58 58 ASP CB C 41.219 . . 487 58 58 ASP N N 116.029 . . 488 59 59 VAL H H 7.606 . . 489 59 59 VAL HA H 4.586 . . 490 59 59 VAL HB H 2.089 . . 491 59 59 VAL CA C 59.718 . . 492 59 59 VAL CB C 33.496 . . 493 59 59 VAL N N 116.728 . . 494 60 60 ASP H H 8.450 . . 495 60 60 ASP HA H 4.930 . . 496 60 60 ASP HB2 H 2.522 . . 497 60 60 ASP CA C 53.094 . . 498 60 60 ASP CB C 43.775 . . 499 60 60 ASP N N 122.705 . . 500 61 61 ILE H H 8.723 . . 501 61 61 ILE HA H 4.710 . . 502 61 61 ILE HB H 1.500 . . 503 61 61 ILE HG12 H 0.756 . . 504 61 61 ILE HG13 H 0.756 . . 505 61 61 ILE HG2 H 0.774 . . 506 61 61 ILE CA C 60.095 . . 507 61 61 ILE CB C 38.418 . . 508 61 61 ILE CG1 C 27.349 . . 509 61 61 ILE CG2 C 18.603 . . 510 61 61 ILE N N 122.612 . . 511 62 62 TYR H H 9.387 . . 512 62 62 TYR HA H 5.324 . . 513 62 62 TYR HB2 H 2.662 . . 514 62 62 TYR CA C 56.385 . . 515 62 62 TYR CB C 41.161 . . 516 62 62 TYR N N 127.380 . . 517 63 63 LEU H H 8.854 . . 518 63 63 LEU HA H 4.694 . . 519 63 63 LEU HB2 H 1.501 . . 520 63 63 LEU HB3 H 1.501 . . 521 63 63 LEU HG H 1.385 . . 522 63 63 LEU CA C 53.998 . . 523 63 63 LEU CB C 43.644 . . 524 63 63 LEU CG C 26.939 . . 525 63 63 LEU N N 123.029 . . 526 64 64 VAL H H 8.976 . . 527 64 64 VAL HA H 3.991 . . 528 64 64 VAL HB H 1.342 . . 529 64 64 VAL HG1 H 0.610 . . 530 64 64 VAL HG2 H 0.233 . . 531 64 64 VAL CA C 61.254 . . 532 64 64 VAL CB C 32.967 . . 533 64 64 VAL N N 125.380 . . 534 65 65 ASP H H 8.726 . . 535 65 65 ASP HA H 4.888 . . 536 65 65 ASP HB2 H 2.977 . . 537 65 65 ASP CA C 52.466 . . 538 65 65 ASP CB C 41.276 . . 539 65 65 ASP N N 128.404 . . 540 66 66 THR H H 9.159 . . 541 66 66 THR HA H 4.347 . . 542 66 66 THR HB H 3.898 . . 543 66 66 THR CA C 64.824 . . 544 66 66 THR CB C 68.380 . . 545 66 66 THR CG2 C 23.646 . . 546 66 66 THR N N 117.665 . . 547 67 67 SER H H 9.018 . . 548 67 67 SER HA H 4.369 . . 549 67 67 SER HB2 H 3.317 . . 550 67 67 SER CA C 60.862 . . 551 67 67 SER CB C 63.487 . . 552 67 67 SER N N 118.825 . . 553 68 68 THR H H 7.201 . . 554 68 68 THR HA H 4.512 . . 555 68 68 THR HB H 4.466 . . 556 68 68 THR CA C 61.821 . . 557 68 68 THR CB C 69.240 . . 558 68 68 THR CG2 C 21.378 . . 559 68 68 THR N N 111.542 . . 560 69 69 ASN H H 7.638 . . 561 69 69 ASN HA H 4.800 . . 562 69 69 ASN HB2 H 2.771 . . 563 69 69 ASN CA C 52.071 . . 564 69 69 ASN CB C 39.220 . . 565 69 69 ASN N N 119.385 . . 566 70 70 PRO HA H 4.380 . . 567 70 70 PRO HB3 H 2.352 . . 568 70 70 PRO HG2 H 2.124 . . 569 70 70 PRO HG3 H 2.124 . . 570 70 70 PRO HD2 H 3.855 . . 571 70 70 PRO HD3 H 3.855 . . 572 70 70 PRO CA C 65.277 . . 573 70 70 PRO CB C 31.193 . . 574 70 70 PRO CG C 27.425 . . 575 71 71 GLU H H 9.276 . . 576 71 71 GLU HA H 4.223 . . 577 71 71 GLU HB2 H 2.101 . . 578 71 71 GLU HB3 H 2.101 . . 579 71 71 GLU HG2 H 2.429 . . 580 71 71 GLU HG3 H 2.429 . . 581 71 71 GLU CA C 59.971 . . 582 71 71 GLU CB C 28.283 . . 583 71 71 GLU CG C 36.581 . . 584 71 71 GLU N N 119.569 . . 585 72 72 ALA H H 8.052 . . 586 72 72 ALA HA H 4.126 . . 587 72 72 ALA HB H 1.359 . . 588 72 72 ALA CA C 54.842 . . 589 72 72 ALA CB C 18.738 . . 590 72 72 ALA N N 122.061 . . 591 73 73 ARG H H 7.679 . . 592 73 73 ARG HA H 3.654 . . 593 73 73 ARG HB2 H 1.756 . . 594 73 73 ARG HB3 H 1.756 . . 595 73 73 ARG HG2 H 1.623 . . 596 73 73 ARG HG3 H 1.623 . . 597 73 73 ARG HD2 H 3.238 . . 598 73 73 ARG HD3 H 3.238 . . 599 73 73 ARG CA C 59.933 . . 600 73 73 ARG CB C 29.763 . . 601 73 73 ARG CG C 27.077 . . 602 73 73 ARG CD C 43.099 . . 603 73 73 ARG N N 116.821 . . 604 74 74 GLU H H 7.953 . . 605 74 74 GLU HA H 4.117 . . 606 74 74 GLU HB2 H 2.121 . . 607 74 74 GLU HB3 H 2.121 . . 608 74 74 GLU HG2 H 2.334 . . 609 74 74 GLU HG3 H 2.334 . . 610 74 74 GLU CA C 58.670 . . 611 74 74 GLU CB C 29.727 . . 612 74 74 GLU CG C 36.188 . . 613 74 74 GLU N N 116.565 . . 614 75 75 TRP H H 8.302 . . 615 75 75 TRP HA H 4.050 . . 616 75 75 TRP HB2 H 3.443 . . 617 75 75 TRP CA C 60.528 . . 618 75 75 TRP CB C 29.770 . . 619 75 75 TRP N N 121.481 . . 620 76 76 TYR H H 7.539 . . 621 76 76 TYR HA H 4.179 . . 622 76 76 TYR HB2 H 3.037 . . 623 76 76 TYR CA C 59.219 . . 624 76 76 TYR CB C 38.696 . . 625 76 76 TYR N N 112.030 . . 626 77 77 ASN H H 7.699 . . 627 77 77 ASN HA H 4.213 . . 628 77 77 ASN HB2 H 2.979 . . 629 77 77 ASN CA C 53.822 . . 630 77 77 ASN CB C 36.786 . . 631 77 77 ASN N N 117.850 . . 632 78 78 ILE H H 7.879 . . 633 78 78 ILE HA H 4.037 . . 634 78 78 ILE HB H 1.704 . . 635 78 78 ILE HG12 H 0.886 . . 636 78 78 ILE HG13 H 0.886 . . 637 78 78 ILE CA C 58.457 . . 638 78 78 ILE CB C 35.227 . . 639 78 78 ILE CG1 C 31.272 . . 640 78 78 ILE CG2 C 17.275 . . 641 78 78 ILE CD1 C 9.363 . . 642 78 78 ILE N N 117.615 . . 643 79 79 THR H H 8.566 . . 644 79 79 THR HA H 4.352 . . 645 79 79 THR HB H 4.311 . . 646 79 79 THR HG1 H 4.789 . . 647 79 79 THR CA C 61.598 . . 648 79 79 THR CB C 69.956 . . 649 79 79 THR CG2 C 21.324 . . 650 79 79 THR N N 118.537 . . 651 80 80 SER H H 7.713 . . 652 80 80 SER HA H 4.543 . . 653 80 80 SER HB2 H 3.700 . . 654 80 80 SER HB3 H 3.700 . . 655 80 80 SER CA C 57.708 . . 656 80 80 SER CB C 64.728 . . 657 80 80 SER N N 116.770 . . 658 81 81 VAL H H 8.433 . . 659 81 81 VAL HB H 1.992 . . 660 81 81 VAL CB C 34.062 . . 661 81 81 VAL N N 115.598 . . 662 82 82 PRO HA H 5.303 . . 663 82 82 PRO HB2 H 2.901 . . 664 82 82 PRO HB3 H 2.901 . . 665 82 82 PRO HG2 H 2.679 . . 666 82 82 PRO HG3 H 2.679 . . 667 82 82 PRO HD2 H 4.489 . . 668 82 82 PRO HD3 H 4.489 . . 669 82 82 PRO CA C 62.262 . . 670 82 82 PRO CB C 34.102 . . 671 82 82 PRO CG C 25.622 . . 672 83 83 THR H H 7.925 . . 673 83 83 THR HA H 4.726 . . 674 83 83 THR HB H 3.881 . . 675 83 83 THR CA C 63.304 . . 676 83 83 THR CB C 66.527 . . 677 83 83 THR CG2 C 22.124 . . 678 83 83 THR N N 117.081 . . 679 84 84 PHE H H 9.374 . . 680 84 84 PHE HA H 5.729 . . 681 84 84 PHE HB2 H 3.202 . . 682 84 84 PHE HD1 H 7.156 . . 683 84 84 PHE HD2 H 7.156 . . 684 84 84 PHE CA C 55.349 . . 685 84 84 PHE CB C 40.618 . . 686 84 84 PHE N N 125.026 . . 687 85 85 VAL H H 9.660 . . 688 85 85 VAL HA H 4.523 . . 689 85 85 VAL HB H 2.061 . . 690 85 85 VAL CA C 62.492 . . 691 85 85 VAL CB C 34.646 . . 692 85 85 VAL N N 125.430 . . 693 86 86 ILE H H 8.625 . . 694 86 86 ILE HA H 5.203 . . 695 86 86 ILE HB H 1.433 . . 696 86 86 ILE HG2 H 0.847 . . 697 86 86 ILE CA C 60.153 . . 698 86 86 ILE CB C 39.254 . . 699 86 86 ILE CG1 C 28.249 . . 700 86 86 ILE CG2 C 19.446 . . 701 86 86 ILE CD1 C 19.287 . . 702 86 86 ILE N N 126.702 . . 703 87 87 GLU H H 9.467 . . 704 87 87 GLU HA H 5.267 . . 705 87 87 GLU HB2 H 2.074 . . 706 87 87 GLU HB3 H 2.074 . . 707 87 87 GLU CA C 55.028 . . 708 87 87 GLU CB C 35.642 . . 709 87 87 GLU N N 127.308 . . 710 88 88 LYS H H 8.450 . . 711 88 88 LYS HA H 4.829 . . 712 88 88 LYS HB2 H 1.698 . . 713 88 88 LYS HB3 H 1.698 . . 714 88 88 LYS HG2 H 1.142 . . 715 88 88 LYS HG3 H 1.142 . . 716 88 88 LYS HE2 H 2.968 . . 717 88 88 LYS HE3 H 2.968 . . 718 88 88 LYS CA C 56.632 . . 719 88 88 LYS CB C 36.814 . . 720 88 88 LYS CG C 24.565 . . 721 88 88 LYS CD C 29.874 . . 722 88 88 LYS CE C 41.818 . . 723 88 88 LYS N N 119.412 . . 724 89 89 GLY H H 9.223 . . 725 89 89 GLY HA2 H 4.081 . . 726 89 89 GLY CA C 47.615 . . 727 89 89 GLY N N 121.090 . . 728 90 90 GLY H H 8.963 . . 729 90 90 GLY HA2 H 4.176 . . 730 90 90 GLY CA C 44.973 . . 731 90 90 GLY N N 106.174 . . 732 91 91 GLU H H 7.812 . . 733 91 91 GLU HA H 4.899 . . 734 91 91 GLU CA C 52.830 . . 735 91 91 GLU CB C 30.931 . . 736 91 91 GLU N N 122.050 . . 737 92 92 PRO HA H 4.696 . . 738 92 92 PRO HB3 H 2.386 . . 739 92 92 PRO HG2 H 2.252 . . 740 92 92 PRO HG3 H 2.252 . . 741 92 92 PRO HD2 H 4.034 . . 742 92 92 PRO HD3 H 4.034 . . 743 92 92 PRO CA C 63.404 . . 744 92 92 PRO CB C 32.182 . . 745 92 92 PRO CG C 27.423 . . 746 93 93 LEU H H 9.311 . . 747 93 93 LEU HA H 4.645 . . 748 93 93 LEU HB2 H 1.572 . . 749 93 93 LEU HG H 1.425 . . 750 93 93 LEU CA C 54.401 . . 751 93 93 LEU CB C 44.452 . . 752 93 93 LEU CG C 26.854 . . 753 93 93 LEU N N 123.589 . . 754 94 94 GLY H H 7.832 . . 755 94 94 GLY HA2 H 4.070 . . 756 94 94 GLY HA3 H 4.070 . . 757 94 94 GLY CA C 45.375 . . 758 94 94 GLY N N 106.140 . . 759 95 95 GLU H H 8.506 . . 760 95 95 GLU HA H 5.319 . . 761 95 95 GLU HB2 H 2.050 . . 762 95 95 GLU HB3 H 2.050 . . 763 95 95 GLU HG2 H 2.173 . . 764 95 95 GLU HG3 H 2.173 . . 765 95 95 GLU CA C 55.449 . . 766 95 95 GLU CB C 33.328 . . 767 95 95 GLU CG C 36.422 . . 768 95 95 GLU N N 119.305 . . 769 96 96 VAL H H 9.256 . . 770 96 96 VAL HA H 4.325 . . 771 96 96 VAL HB H 2.043 . . 772 96 96 VAL HG1 H 0.959 . . 773 96 96 VAL HG2 H 0.795 . . 774 96 96 VAL CA C 62.024 . . 775 96 96 VAL CB C 35.024 . . 776 96 96 VAL N N 124.940 . . 777 97 97 LYS H H 8.940 . . 778 97 97 LYS HA H 4.730 . . 779 97 97 LYS HB2 H 1.780 . . 780 97 97 LYS HB3 H 1.780 . . 781 97 97 LYS HG2 H 1.433 . . 782 97 97 LYS HG3 H 1.433 . . 783 97 97 LYS HD2 H 1.639 . . 784 97 97 LYS HD3 H 1.639 . . 785 97 97 LYS HE2 H 2.936 . . 786 97 97 LYS HE3 H 2.936 . . 787 97 97 LYS CA C 56.180 . . 788 97 97 LYS CB C 33.608 . . 789 97 97 LYS CG C 25.250 . . 790 97 97 LYS CD C 29.201 . . 791 97 97 LYS CE C 41.861 . . 792 97 97 LYS N N 127.648 . . 793 98 98 GLY H H 7.926 . . 794 98 98 GLY HA2 H 3.749 . . 795 98 98 GLY HA3 H 3.749 . . 796 98 98 GLY CA C 44.715 . . 797 98 98 GLY N N 110.999 . . 798 99 99 PRO HA H 4.428 . . 799 99 99 PRO HB3 H 2.380 . . 800 99 99 PRO HG2 H 1.965 . . 801 99 99 PRO HG3 H 1.965 . . 802 99 99 PRO HD2 H 3.670 . . 803 99 99 PRO CA C 63.157 . . 804 99 99 PRO CB C 30.024 . . 805 99 99 PRO CG C 26.925 . . 806 99 99 PRO CD C 49.179 . . 807 100 100 ASP H H 7.965 . . 808 100 100 ASP HA H 4.747 . . 809 100 100 ASP HB2 H 2.833 . . 810 100 100 ASP CA C 52.883 . . 811 100 100 ASP CB C 40.331 . . 812 100 100 ASP N N 122.665 . . 813 101 101 ILE H H 8.134 . . 814 101 101 ILE HA H 3.528 . . 815 101 101 ILE HB H 1.949 . . 816 101 101 ILE HG12 H 1.393 . . 817 101 101 ILE HG13 H 1.393 . . 818 101 101 ILE CA C 61.929 . . 819 101 101 ILE CB C 36.621 . . 820 101 101 ILE CG1 C 28.539 . . 821 101 101 ILE CG2 C 17.826 . . 822 101 101 ILE CD1 C 12.199 . . 823 101 101 ILE N N 124.610 . . 824 102 102 ASP H H 8.338 . . 825 102 102 ASP HA H 4.417 . . 826 102 102 ASP HB2 H 2.699 . . 827 102 102 ASP HB3 H 2.699 . . 828 102 102 ASP CA C 57.989 . . 829 102 102 ASP CB C 39.661 . . 830 102 102 ASP N N 121.503 . . 831 103 103 LYS H H 7.723 . . 832 103 103 LYS HA H 4.191 . . 833 103 103 LYS HB2 H 1.790 . . 834 103 103 LYS HB3 H 1.790 . . 835 103 103 LYS HG2 H 1.429 . . 836 103 103 LYS HG3 H 1.429 . . 837 103 103 LYS HD2 H 1.720 . . 838 103 103 LYS HD3 H 1.720 . . 839 103 103 LYS HE2 H 2.972 . . 840 103 103 LYS HE3 H 2.972 . . 841 103 103 LYS CA C 57.354 . . 842 103 103 LYS CB C 31.523 . . 843 103 103 LYS CG C 24.602 . . 844 103 103 LYS CD C 28.078 . . 845 103 103 LYS CE C 41.795 . . 846 103 103 LYS N N 121.048 . . 847 104 104 LEU H H 7.586 . . 848 104 104 LEU HA H 4.774 . . 849 104 104 LEU HB2 H 2.049 . . 850 104 104 LEU HB3 H 2.049 . . 851 104 104 LEU HG H 1.816 . . 852 104 104 LEU HD1 H 1.087 . . 853 104 104 LEU HD2 H 0.851 . . 854 104 104 LEU CA C 58.522 . . 855 104 104 LEU CB C 40.716 . . 856 104 104 LEU N N 122.464 . . 857 105 105 ARG H H 8.493 . . 858 105 105 ARG HA H 3.613 . . 859 105 105 ARG HB2 H 1.878 . . 860 105 105 ARG HB3 H 1.878 . . 861 105 105 ARG HD2 H 3.294 . . 862 105 105 ARG HD3 H 3.294 . . 863 105 105 ARG HE H 7.809 . . 864 105 105 ARG CA C 60.627 . . 865 105 105 ARG CB C 29.880 . . 866 105 105 ARG CG C 28.267 . . 867 105 105 ARG CD C 43.023 . . 868 105 105 ARG N N 119.542 . . 869 106 106 GLU H H 8.106 . . 870 106 106 GLU HA H 4.091 . . 871 106 106 GLU HB2 H 2.127 . . 872 106 106 GLU HB3 H 2.127 . . 873 106 106 GLU CA C 59.533 . . 874 106 106 GLU CB C 29.942 . . 875 106 106 GLU CG C 36.347 . . 876 106 106 GLU N N 117.517 . . 877 107 107 THR H H 8.037 . . 878 107 107 THR HA H 4.161 . . 879 107 107 THR HB H 3.937 . . 880 107 107 THR CA C 67.275 . . 881 107 107 THR CB C 68.847 . . 882 107 107 THR CG2 C 20.671 . . 883 107 107 THR N N 117.077 . . 884 108 108 LEU H H 8.387 . . 885 108 108 LEU HA H 3.755 . . 886 108 108 LEU HB2 H 1.359 . . 887 108 108 LEU HG H 0.370 . . 888 108 108 LEU CA C 58.259 . . 889 108 108 LEU CB C 41.519 . . 890 108 108 LEU N N 122.060 . . 891 109 109 ASP H H 8.508 . . 892 109 109 ASP HA H 4.479 . . 893 109 109 ASP HB2 H 2.864 . . 894 109 109 ASP CA C 58.123 . . 895 109 109 ASP CB C 40.863 . . 896 109 109 ASP N N 118.714 . . 897 110 110 GLU H H 7.697 . . 898 110 110 GLU HA H 4.045 . . 899 110 110 GLU HB2 H 2.160 . . 900 110 110 GLU HB3 H 2.160 . . 901 110 110 GLU HG2 H 2.416 . . 902 110 110 GLU CA C 59.695 . . 903 110 110 GLU CB C 29.383 . . 904 110 110 GLU CG C 36.174 . . 905 110 110 GLU N N 119.351 . . 906 111 111 LEU H H 8.168 . . 907 111 111 LEU HA H 3.999 . . 908 111 111 LEU HB2 H 1.846 . . 909 111 111 LEU HG H 1.671 . . 910 111 111 LEU CA C 57.788 . . 911 111 111 LEU CB C 42.456 . . 912 111 111 LEU CG C 26.469 . . 913 111 111 LEU N N 120.386 . . 914 112 112 LEU H H 8.684 . . 915 112 112 LEU HA H 3.902 . . 916 112 112 LEU HB2 H 1.892 . . 917 112 112 LEU HG H 1.680 . . 918 112 112 LEU HD1 H 0.882 . . 919 112 112 LEU HD2 H 0.797 . . 920 112 112 LEU CA C 57.983 . . 921 112 112 LEU CB C 41.170 . . 922 112 112 LEU CG C 26.005 . . 923 112 112 LEU N N 119.003 . . 924 113 113 ALA H H 7.638 . . 925 113 113 ALA HA H 4.163 . . 926 113 113 ALA HB H 1.475 . . 927 113 113 ALA CA C 54.489 . . 928 113 113 ALA CB C 18.187 . . 929 113 113 ALA N N 120.585 . . 930 114 114 ARG H H 7.796 . . 931 114 114 ARG HA H 4.195 . . 932 114 114 ARG HB2 H 1.937 . . 933 114 114 ARG HB3 H 1.937 . . 934 114 114 ARG CA C 58.204 . . 935 114 114 ARG CB C 30.718 . . 936 114 114 ARG N N 117.539 . . 937 115 115 LEU H H 8.120 . . 938 115 115 LEU HA H 4.208 . . 939 115 115 LEU HB2 H 1.757 . . 940 115 115 LEU CA C 56.283 . . 941 115 115 LEU CB C 42.298 . . 942 115 115 LEU N N 119.040 . . 943 116 116 GLU H H 7.936 . . 944 116 116 GLU HA H 4.212 . . 945 116 116 GLU HB2 H 1.953 . . 946 116 116 GLU HB3 H 1.953 . . 947 116 116 GLU HG2 H 2.177 . . 948 116 116 GLU HG3 H 2.177 . . 949 116 116 GLU CA C 56.853 . . 950 116 116 GLU CB C 29.864 . . 951 116 116 GLU CG C 35.845 . . 952 116 116 GLU N N 118.627 . . 953 117 117 HIS H H 8.026 . . 954 117 117 HIS HA H 4.560 . . 955 117 117 HIS HB2 H 3.099 . . 956 117 117 HIS HB3 H 3.099 . . 957 117 117 HIS CA C 55.865 . . 958 117 117 HIS CB C 29.983 . . 959 117 117 HIS N N 117.979 . . 960 118 118 HIS H H 8.185 . . 961 118 118 HIS CA C 57.297 . . 962 118 118 HIS N N 125.403 . . stop_ save_