data_26637 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of dengue virus NS4B N-terminal region ; _BMRB_accession_number 26637 _BMRB_flat_file_name bmr26637.str _Entry_type original _Submission_date 2015-08-17 _Accession_date 2015-08-17 _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 Li Yan . . 2 Kim 'Young Mee' . . 3 Gayen Shovanlal . . 4 Wong 'Ying Lei' . . 5 Huang Qiwei . . 6 Kang CongBao . . 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" 505 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-15 original BMRB . stop_ _Original_release_date 2016-07-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Secondary structure and membrane topology of dengue virus NS4B N-terminal 125 amino acids ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26403837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Kim 'Young Mee' . . 3 Zou Jing . . 4 Wang Qing-Yin . . 5 Gayen Shovanlal . . 6 Wong 'Ying Lei' . . 7 Lee 'Le Tian' . . 8 Xie Xuping . . 9 Huang Qiwei . . 10 Lescar Julien . . 11 Shi Pei-Yong . . 12 Kang CongBao . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1848 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3150 _Page_last 3157 _Year 2015 _Details . loop_ _Keyword 'Dengue Virus' NMR NS4B 'membrane protein' 'paramagnetic relaxation enhencement' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dengue virus NS4B N-terminal 125 amino acids' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dengue virus NS4B N-terminal 125 amino acids' $dengue_virus_NS4B_N-terminal_125_amino_acids 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_dengue_virus_NS4B_N-terminal_125_amino_acids _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dengue_virus_NS4B_N-terminal_125_amino_acids _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; NEMGFLEKTKKDFGLGSIAT QQPESNILDIDLRPASAWTL YAVATTFITPMLRHSIENSS VNVSLTAIANQATVLMGLGK GWPLSKMDIGVPLLAIGCYS QVNPITLTAALLLLVAHYAI IGPGLEHHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 GLU 3 3 MET 4 4 GLY 5 5 PHE 6 6 LEU 7 7 GLU 8 8 LYS 9 9 THR 10 10 LYS 11 11 LYS 12 12 ASP 13 13 PHE 14 14 GLY 15 15 LEU 16 16 GLY 17 17 SER 18 18 ILE 19 19 ALA 20 20 THR 21 21 GLN 22 22 GLN 23 23 PRO 24 24 GLU 25 25 SER 26 26 ASN 27 27 ILE 28 28 LEU 29 29 ASP 30 30 ILE 31 31 ASP 32 32 LEU 33 33 ARG 34 34 PRO 35 35 ALA 36 36 SER 37 37 ALA 38 38 TRP 39 39 THR 40 40 LEU 41 41 TYR 42 42 ALA 43 43 VAL 44 44 ALA 45 45 THR 46 46 THR 47 47 PHE 48 48 ILE 49 49 THR 50 50 PRO 51 51 MET 52 52 LEU 53 53 ARG 54 54 HIS 55 55 SER 56 56 ILE 57 57 GLU 58 58 ASN 59 59 SER 60 60 SER 61 61 VAL 62 62 ASN 63 63 VAL 64 64 SER 65 65 LEU 66 66 THR 67 67 ALA 68 68 ILE 69 69 ALA 70 70 ASN 71 71 GLN 72 72 ALA 73 73 THR 74 74 VAL 75 75 LEU 76 76 MET 77 77 GLY 78 78 LEU 79 79 GLY 80 80 LYS 81 81 GLY 82 82 TRP 83 83 PRO 84 84 LEU 85 85 SER 86 86 LYS 87 87 MET 88 88 ASP 89 89 ILE 90 90 GLY 91 91 VAL 92 92 PRO 93 93 LEU 94 94 LEU 95 95 ALA 96 96 ILE 97 97 GLY 98 98 CYS 99 99 TYR 100 100 SER 101 101 GLN 102 102 VAL 103 103 ASN 104 104 PRO 105 105 ILE 106 106 THR 107 107 LEU 108 108 THR 109 109 ALA 110 110 ALA 111 111 LEU 112 112 LEU 113 113 LEU 114 114 LEU 115 115 VAL 116 116 ALA 117 117 HIS 118 118 TYR 119 119 ALA 120 120 ILE 121 121 ILE 122 122 GLY 123 123 PRO 124 124 GLY 125 125 LEU 126 126 GLU 127 127 HIS 128 128 HIS 129 129 HIS 130 130 HIS 131 131 HIS 132 132 HIS 133 133 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 $dengue_virus_NS4B_N-terminal_125_amino_acids 'Dengue virus' 12637 Viruses . Dengue virus 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 $dengue_virus_NS4B_N-terminal_125_amino_acids 'recombinant technology' . Escherichia coli . pET-29b 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 $dengue_virus_NS4B_N-terminal_125_amino_acids 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' LMPG 1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 313 . 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 protons ppm 0 internal indirect . . . 0.251449530 DSS H 1 protons ppm 0 internal direct . . . 1 DSS N 15 protons ppm 0 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 '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' 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 'dengue virus NS4B N-terminal 125 amino acids' _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 ASN HA H 4.779 0.020 1 2 1 1 ASN C C 174.969 0.300 1 3 1 1 ASN CA C 53.321 0.300 1 4 1 1 ASN CB C 38.600 0.300 1 5 2 2 GLU H H 8.930 0.020 1 6 2 2 GLU HA H 4.186 0.020 1 7 2 2 GLU C C 176.781 0.300 1 8 2 2 GLU CA C 58.529 0.300 1 9 2 2 GLU CB C 29.192 0.300 1 10 2 2 GLU CG C 35.661 0.300 1 11 2 2 GLU N N 121.569 0.300 1 12 3 3 MET H H 8.407 0.020 1 13 3 3 MET HA H 4.454 0.020 1 14 3 3 MET HG2 H 2.568 0.020 2 15 3 3 MET HG3 H 2.671 0.020 2 16 3 3 MET C C 177.603 0.300 1 17 3 3 MET CA C 56.224 0.300 1 18 3 3 MET CB C 32.469 0.300 1 19 3 3 MET CG C 32.541 0.300 1 20 3 3 MET CE C 17.183 0.300 1 21 3 3 MET N N 118.521 0.300 1 22 4 4 GLY H H 8.384 0.020 1 23 4 4 GLY C C 175.658 0.300 1 24 4 4 GLY CA C 46.593 0.300 1 25 4 4 GLY N N 109.536 0.300 1 26 5 5 PHE H H 8.210 0.020 1 27 5 5 PHE HA H 4.377 0.020 1 28 5 5 PHE HB2 H 3.116 0.020 2 29 5 5 PHE HB3 H 3.271 0.020 2 30 5 5 PHE C C 177.544 0.300 1 31 5 5 PHE CA C 60.526 0.300 1 32 5 5 PHE CB C 39.245 0.300 1 33 5 5 PHE N N 120.445 0.300 1 34 6 6 LEU H H 8.096 0.020 1 35 6 6 LEU HA H 3.987 0.020 1 36 6 6 LEU HB2 H 1.781 0.020 2 37 6 6 LEU HB3 H 1.614 0.020 2 38 6 6 LEU HG H 1.630 0.020 1 39 6 6 LEU C C 178.133 0.300 1 40 6 6 LEU CA C 57.464 0.300 1 41 6 6 LEU CB C 41.504 0.300 1 42 6 6 LEU CG C 27.276 0.300 1 43 6 6 LEU CD1 C 25.305 0.300 2 44 6 6 LEU CD2 C 23.861 0.300 2 45 6 6 LEU N N 121.138 0.300 1 46 7 7 GLU H H 8.098 0.020 1 47 7 7 GLU HA H 4.009 0.020 1 48 7 7 GLU C C 178.329 0.300 1 49 7 7 GLU CA C 58.840 0.300 1 50 7 7 GLU CB C 29.428 0.300 1 51 7 7 GLU CG C 35.903 0.300 1 52 7 7 GLU N N 119.124 0.300 1 53 8 8 LYS H H 7.970 0.020 1 54 8 8 LYS HA H 4.005 0.020 1 55 8 8 LYS C C 177.736 0.300 1 56 8 8 LYS CA C 58.732 0.300 1 57 8 8 LYS CB C 32.630 0.300 1 58 8 8 LYS CG C 25.365 0.300 1 59 8 8 LYS CD C 29.323 0.300 1 60 8 8 LYS CE C 41.680 0.300 1 61 8 8 LYS N N 119.113 0.300 1 62 9 9 THR H H 7.805 0.020 1 63 9 9 THR HA H 3.973 0.020 1 64 9 9 THR HB H 4.080 0.020 1 65 9 9 THR C C 175.492 0.300 1 66 9 9 THR CA C 65.431 0.300 1 67 9 9 THR CB C 68.961 0.300 1 68 9 9 THR CG2 C 21.826 0.300 1 69 9 9 THR N N 113.698 0.300 1 70 10 10 LYS H H 7.992 0.020 1 71 10 10 LYS HA H 4.003 0.020 1 72 10 10 LYS C C 177.668 0.300 1 73 10 10 LYS CA C 59.077 0.300 1 74 10 10 LYS CB C 32.565 0.300 1 75 10 10 LYS N N 120.191 0.300 1 76 11 11 LYS H H 7.786 0.020 1 77 11 11 LYS HA H 4.149 0.020 1 78 11 11 LYS C C 177.846 0.300 1 79 11 11 LYS CA C 57.998 0.300 1 80 11 11 LYS CB C 32.609 0.300 1 81 11 11 LYS CG C 24.876 0.300 1 82 11 11 LYS CD C 29.114 0.300 1 83 11 11 LYS N N 119.077 0.300 1 84 12 12 ASP H H 8.337 0.020 1 85 12 12 ASP HA H 4.491 0.020 1 86 12 12 ASP HB2 H 2.488 0.020 2 87 12 12 ASP HB3 H 2.672 0.020 2 88 12 12 ASP C C 176.756 0.300 1 89 12 12 ASP CA C 55.565 0.300 1 90 12 12 ASP CB C 40.289 0.300 1 91 12 12 ASP N N 119.818 0.300 1 92 13 13 PHE H H 7.933 0.020 1 93 13 13 PHE HA H 4.566 0.020 1 94 13 13 PHE HB2 H 3.299 0.020 2 95 13 13 PHE HB3 H 3.002 0.020 2 96 13 13 PHE C C 175.366 0.300 1 97 13 13 PHE CA C 58.296 0.300 1 98 13 13 PHE CB C 39.247 0.300 1 99 13 13 PHE N N 117.279 0.300 1 100 14 14 GLY H H 7.900 0.020 1 101 14 14 GLY C C 175.093 0.300 1 102 14 14 GLY CA C 46.245 0.300 1 103 14 14 GLY N N 107.214 0.300 1 104 15 15 LEU H H 8.076 0.020 1 105 15 15 LEU HA H 4.285 0.020 1 106 15 15 LEU HG H 1.736 0.020 1 107 15 15 LEU C C 177.713 0.300 1 108 15 15 LEU CA C 55.793 0.300 1 109 15 15 LEU CB C 42.260 0.300 1 110 15 15 LEU CG C 27.092 0.300 1 111 15 15 LEU CD1 C 25.494 0.300 2 112 15 15 LEU CD2 C 23.655 0.300 2 113 15 15 LEU N N 119.895 0.300 1 114 16 16 GLY H H 8.494 0.020 1 115 16 16 GLY C C 174.694 0.300 1 116 16 16 GLY CA C 46.095 0.300 1 117 16 16 GLY N N 107.446 0.300 1 118 17 17 SER H H 8.069 0.020 1 119 17 17 SER HA H 4.468 0.020 1 120 17 17 SER C C 175.052 0.300 1 121 17 17 SER CA C 59.001 0.300 1 122 17 17 SER CB C 63.774 0.300 1 123 17 17 SER N N 115.054 0.300 1 124 18 18 ILE H H 7.835 0.020 1 125 18 18 ILE HA H 4.128 0.020 1 126 18 18 ILE HB H 1.947 0.020 1 127 18 18 ILE HG12 H 1.549 0.020 2 128 18 18 ILE HG13 H 1.235 0.020 2 129 18 18 ILE C C 175.828 0.300 1 130 18 18 ILE CA C 62.106 0.300 1 131 18 18 ILE CB C 38.579 0.300 1 132 18 18 ILE CG1 C 27.797 0.300 1 133 18 18 ILE CG2 C 17.880 0.300 1 134 18 18 ILE CD1 C 13.551 0.300 1 135 18 18 ILE N N 120.795 0.300 1 136 19 19 ALA H H 8.111 0.020 1 137 19 19 ALA HA H 4.377 0.020 1 138 19 19 ALA C C 177.635 0.300 1 139 19 19 ALA CA C 52.851 0.300 1 140 19 19 ALA CB C 19.354 0.300 1 141 19 19 ALA N N 124.442 0.300 1 142 20 20 THR H H 7.819 0.020 1 143 20 20 THR HA H 4.335 0.020 1 144 20 20 THR HB H 4.288 0.020 1 145 20 20 THR C C 174.583 0.300 1 146 20 20 THR CA C 62.003 0.300 1 147 20 20 THR CB C 69.773 0.300 1 148 20 20 THR CG2 C 21.389 0.300 1 149 20 20 THR N N 110.443 0.300 1 150 21 21 GLN H H 8.074 0.020 1 151 21 21 GLN HA H 4.365 0.020 1 152 21 21 GLN HB2 H 2.149 0.020 2 153 21 21 GLN HB3 H 2.009 0.020 2 154 21 21 GLN C C 175.425 0.300 1 155 21 21 GLN CA C 55.805 0.300 1 156 21 21 GLN CB C 29.492 0.300 1 157 21 21 GLN CG C 33.864 0.300 1 158 21 21 GLN N N 121.059 0.300 1 159 22 22 GLN H H 8.276 0.020 1 160 22 22 GLN HA H 4.605 0.020 1 161 22 22 GLN HB2 H 1.964 0.020 2 162 22 22 GLN HB3 H 2.145 0.020 2 163 22 22 GLN C C 174.184 0.300 1 164 22 22 GLN CA C 53.894 0.300 1 165 22 22 GLN CB C 28.867 0.300 1 166 22 22 GLN CG C 33.592 0.300 1 167 22 22 GLN N N 121.117 0.300 1 168 23 23 PRO HA H 4.420 0.020 1 169 23 23 PRO HB2 H 2.305 0.020 2 170 23 23 PRO HB3 H 1.971 0.020 2 171 23 23 PRO HG2 H 2.058 0.020 2 172 23 23 PRO HG3 H 1.972 0.020 2 173 23 23 PRO HD2 H 3.760 0.020 2 174 23 23 PRO HD3 H 3.709 0.020 2 175 23 23 PRO C C 177.034 0.300 1 176 23 23 PRO CA C 63.861 0.300 1 177 23 23 PRO CB C 32.000 0.300 1 178 23 23 PRO CG C 27.517 0.300 1 179 23 23 PRO CD C 50.608 0.300 1 180 24 24 GLU H H 8.579 0.020 1 181 24 24 GLU HA H 4.264 0.020 1 182 24 24 GLU HB2 H 2.116 0.020 2 183 24 24 GLU HB3 H 2.001 0.020 2 184 24 24 GLU C C 176.401 0.300 1 185 24 24 GLU CA C 56.944 0.300 1 186 24 24 GLU CB C 29.585 0.300 1 187 24 24 GLU CG C 35.930 0.300 1 188 24 24 GLU N N 119.030 0.300 1 189 25 25 SER H H 8.015 0.020 1 190 25 25 SER HA H 4.439 0.020 1 191 25 25 SER C C 174.046 0.300 1 192 25 25 SER CA C 58.488 0.300 1 193 25 25 SER CB C 64.110 0.300 1 194 25 25 SER N N 114.853 0.300 1 195 26 26 ASN H H 8.397 0.020 1 196 26 26 ASN HA H 4.781 0.020 1 197 26 26 ASN HB2 H 2.873 0.020 2 198 26 26 ASN HB3 H 2.792 0.020 2 199 26 26 ASN C C 175.754 0.300 1 200 26 26 ASN CA C 53.387 0.300 1 201 26 26 ASN CB C 39.014 0.300 1 202 26 26 ASN N N 120.386 0.300 1 203 27 27 ILE H H 8.101 0.020 1 204 27 27 ILE HA H 4.084 0.020 1 205 27 27 ILE HB H 1.918 0.020 1 206 27 27 ILE HG12 H 1.553 0.020 2 207 27 27 ILE HG13 H 1.216 0.020 2 208 27 27 ILE C C 175.381 0.300 1 209 27 27 ILE CA C 62.382 0.300 1 210 27 27 ILE CB C 38.781 0.300 1 211 27 27 ILE CG1 C 27.816 0.300 1 212 27 27 ILE CG2 C 17.803 0.300 1 213 27 27 ILE CD1 C 13.625 0.300 1 214 27 27 ILE N N 120.297 0.300 1 215 28 28 LEU H H 7.933 0.020 1 216 28 28 LEU HA H 4.323 0.020 1 217 28 28 LEU HB2 H 1.691 0.020 2 218 28 28 LEU HB3 H 1.627 0.020 2 219 28 28 LEU HG H 1.646 0.020 1 220 28 28 LEU C C 176.428 0.300 1 221 28 28 LEU CA C 55.094 0.300 1 222 28 28 LEU CB C 42.031 0.300 1 223 28 28 LEU CG C 27.131 0.300 1 224 28 28 LEU CD1 C 25.446 0.300 2 225 28 28 LEU CD2 C 23.551 0.300 2 226 28 28 LEU N N 120.392 0.300 1 227 29 29 ASP H H 7.998 0.020 1 228 29 29 ASP HA H 4.686 0.020 1 229 29 29 ASP HB2 H 2.829 0.020 2 230 29 29 ASP HB3 H 2.617 0.020 2 231 29 29 ASP C C 175.671 0.300 1 232 29 29 ASP CA C 54.049 0.300 1 233 29 29 ASP CB C 40.619 0.300 1 234 29 29 ASP N N 119.985 0.300 1 235 30 30 ILE H H 7.644 0.020 1 236 30 30 ILE HA H 4.164 0.020 1 237 30 30 ILE HB H 1.852 0.020 1 238 30 30 ILE HG12 H 1.492 0.020 2 239 30 30 ILE HG13 H 1.145 0.020 2 240 30 30 ILE C C 174.861 0.300 1 241 30 30 ILE CA C 61.042 0.300 1 242 30 30 ILE CB C 39.624 0.300 1 243 30 30 ILE CG1 C 27.351 0.300 1 244 30 30 ILE CG2 C 17.587 0.300 1 245 30 30 ILE CD1 C 13.702 0.300 1 246 30 30 ILE N N 119.429 0.300 1 247 31 31 ASP H H 8.315 0.020 1 248 31 31 ASP HA H 4.692 0.020 1 249 31 31 ASP HB2 H 2.789 0.020 2 250 31 31 ASP HB3 H 2.602 0.020 2 251 31 31 ASP C C 175.536 0.300 1 252 31 31 ASP CA C 53.737 0.300 1 253 31 31 ASP CB C 40.965 0.300 1 254 31 31 ASP N N 124.238 0.300 1 255 32 32 LEU H H 8.101 0.020 1 256 32 32 LEU HA H 4.372 0.020 1 257 32 32 LEU HG H 1.651 0.020 1 258 32 32 LEU C C 175.947 0.300 1 259 32 32 LEU CA C 54.615 0.300 1 260 32 32 LEU CB C 42.534 0.300 1 261 32 32 LEU CG C 26.928 0.300 1 262 32 32 LEU CD1 C 23.881 0.300 2 263 32 32 LEU CD2 C 25.493 0.300 2 264 32 32 LEU N N 123.519 0.300 1 265 33 33 ARG H H 8.093 0.020 1 266 33 33 ARG HA H 4.606 0.020 1 267 33 33 ARG HB2 H 1.928 0.020 2 268 33 33 ARG HB3 H 1.855 0.020 2 269 33 33 ARG HG2 H 1.701 0.020 2 270 33 33 ARG HG3 H 1.678 0.020 2 271 33 33 ARG HD2 H 3.260 0.020 2 272 33 33 ARG HD3 H 3.209 0.020 2 273 33 33 ARG C C 174.776 0.300 1 274 33 33 ARG CA C 54.677 0.300 1 275 33 33 ARG CB C 30.148 0.300 1 276 33 33 ARG CG C 27.236 0.300 1 277 33 33 ARG CD C 43.331 0.300 1 278 33 33 ARG N N 120.966 0.300 1 279 34 34 PRO HA H 4.282 0.020 1 280 34 34 PRO HB2 H 2.277 0.020 2 281 34 34 PRO HB3 H 1.987 0.020 2 282 34 34 PRO HD2 H 3.801 0.020 2 283 34 34 PRO HD3 H 3.722 0.020 2 284 34 34 PRO C C 176.938 0.300 1 285 34 34 PRO CA C 65.014 0.300 1 286 34 34 PRO CB C 32.112 0.300 1 287 34 34 PRO CG C 27.788 0.300 1 288 34 34 PRO CD C 50.581 0.300 1 289 35 35 ALA H H 8.213 0.020 1 290 35 35 ALA HA H 4.198 0.020 1 291 35 35 ALA C C 178.769 0.300 1 292 35 35 ALA CA C 53.898 0.300 1 293 35 35 ALA CB C 18.917 0.300 1 294 35 35 ALA N N 119.575 0.300 1 295 36 36 SER H H 8.090 0.020 1 296 36 36 SER HA H 4.429 0.020 1 297 36 36 SER HB2 H 4.056 0.020 2 298 36 36 SER HB3 H 4.006 0.020 2 299 36 36 SER C C 175.302 0.300 1 300 36 36 SER CA C 59.584 0.300 1 301 36 36 SER CB C 63.614 0.300 1 302 36 36 SER N N 113.211 0.300 1 303 37 37 ALA H H 8.277 0.020 1 304 37 37 ALA HA H 4.100 0.020 1 305 37 37 ALA C C 178.327 0.300 1 306 37 37 ALA CA C 54.671 0.300 1 307 37 37 ALA CB C 18.563 0.300 1 308 37 37 ALA N N 124.052 0.300 1 309 38 38 TRP H H 8.018 0.020 1 310 38 38 TRP HA H 4.593 0.020 1 311 38 38 TRP HB2 H 3.344 0.020 2 312 38 38 TRP HB3 H 3.437 0.020 2 313 38 38 TRP HE1 H 10.184 0.020 1 314 38 38 TRP C C 178.324 0.300 1 315 38 38 TRP CA C 59.474 0.300 1 316 38 38 TRP CB C 29.288 0.300 1 317 38 38 TRP N N 117.104 0.300 1 318 38 38 TRP NE1 N 128.724 0.300 1 319 39 39 THR H H 7.947 0.020 1 320 39 39 THR HA H 4.131 0.020 1 321 39 39 THR HB H 4.394 0.020 1 322 39 39 THR C C 174.680 0.300 1 323 39 39 THR CA C 65.633 0.300 1 324 39 39 THR CB C 69.151 0.300 1 325 39 39 THR CG2 C 22.093 0.300 1 326 39 39 THR N N 115.887 0.300 1 327 40 40 LEU H H 7.951 0.020 1 328 40 40 LEU HA H 4.036 0.020 1 329 40 40 LEU HB2 H 1.883 0.020 2 330 40 40 LEU HB3 H 1.604 0.020 2 331 40 40 LEU HG H 1.836 0.020 1 332 40 40 LEU C C 178.135 0.300 1 333 40 40 LEU CA C 58.097 0.300 1 334 40 40 LEU CB C 41.577 0.300 1 335 40 40 LEU CG C 27.111 0.300 1 336 40 40 LEU CD1 C 24.153 0.300 2 337 40 40 LEU CD2 C 25.046 0.300 2 338 40 40 LEU N N 120.634 0.300 1 339 41 41 TYR H H 8.116 0.020 1 340 41 41 TYR HA H 4.048 0.020 1 341 41 41 TYR HB2 H 3.047 0.020 2 342 41 41 TYR HB3 H 3.196 0.020 2 343 41 41 TYR C C 177.466 0.300 1 344 41 41 TYR CA C 61.736 0.300 1 345 41 41 TYR CB C 38.488 0.300 1 346 41 41 TYR N N 118.916 0.300 1 347 42 42 ALA H H 8.188 0.020 1 348 42 42 ALA HA H 4.085 0.020 1 349 42 42 ALA C C 180.757 0.300 1 350 42 42 ALA CA C 55.236 0.300 1 351 42 42 ALA CB C 17.999 0.300 1 352 42 42 ALA N N 122.698 0.300 1 353 43 43 VAL H H 8.229 0.020 1 354 43 43 VAL HA H 3.831 0.020 1 355 43 43 VAL HB H 2.266 0.020 1 356 43 43 VAL C C 178.539 0.300 1 357 43 43 VAL CA C 66.203 0.300 1 358 43 43 VAL CB C 31.880 0.300 1 359 43 43 VAL CG1 C 22.271 0.300 2 360 43 43 VAL CG2 C 22.781 0.300 2 361 43 43 VAL N N 118.701 0.300 1 362 44 44 ALA H H 8.514 0.020 1 363 44 44 ALA HA H 4.072 0.020 1 364 44 44 ALA C C 179.705 0.300 1 365 44 44 ALA CA C 55.780 0.300 1 366 44 44 ALA CB C 18.513 0.300 1 367 44 44 ALA N N 122.123 0.300 1 368 45 45 THR H H 8.280 0.020 1 369 45 45 THR HA H 4.053 0.020 1 370 45 45 THR HB H 4.090 0.020 1 371 45 45 THR C C 176.663 0.300 1 372 45 45 THR CA C 65.566 0.300 1 373 45 45 THR CB C 69.025 0.300 1 374 45 45 THR CG2 C 21.350 0.300 1 375 45 45 THR N N 108.931 0.300 1 376 46 46 THR H H 7.811 0.020 1 377 46 46 THR HA H 4.078 0.020 1 378 46 46 THR HB H 4.095 0.020 1 379 46 46 THR C C 174.987 0.300 1 380 46 46 THR CA C 65.623 0.300 1 381 46 46 THR CB C 69.160 0.300 1 382 46 46 THR CG2 C 21.307 0.300 1 383 46 46 THR N N 116.371 0.300 1 384 47 47 PHE H H 7.712 0.020 1 385 47 47 PHE HA H 4.670 0.020 1 386 47 47 PHE HB2 H 3.066 0.020 2 387 47 47 PHE HB3 H 3.186 0.020 2 388 47 47 PHE C C 176.306 0.300 1 389 47 47 PHE CA C 59.883 0.300 1 390 47 47 PHE CB C 40.982 0.300 1 391 47 47 PHE N N 117.290 0.300 1 392 48 48 ILE H H 8.054 0.020 1 393 48 48 ILE HA H 4.047 0.020 1 394 48 48 ILE HB H 2.125 0.020 1 395 48 48 ILE HG12 H 1.723 0.020 2 396 48 48 ILE HG13 H 1.282 0.020 2 397 48 48 ILE CA C 63.416 0.300 1 398 48 48 ILE CB C 38.101 0.300 1 399 48 48 ILE CG1 C 28.671 0.300 1 400 48 48 ILE CG2 C 17.878 0.300 1 401 48 48 ILE CD1 C 12.832 0.300 1 402 48 48 ILE N N 116.083 0.300 1 403 50 50 PRO HA H 4.225 0.020 1 404 50 50 PRO HB2 H 2.325 0.020 2 405 50 50 PRO HB3 H 1.809 0.020 2 406 50 50 PRO HG2 H 2.087 0.020 2 407 50 50 PRO HG3 H 1.932 0.020 2 408 50 50 PRO C C 179.003 0.300 1 409 50 50 PRO CA C 66.141 0.300 1 410 50 50 PRO CB C 31.125 0.300 1 411 50 50 PRO CG C 28.228 0.300 1 412 50 50 PRO CD C 50.691 0.300 1 413 51 51 MET H H 7.249 0.020 1 414 51 51 MET HA H 4.275 0.020 1 415 51 51 MET HB2 H 2.122 0.020 2 416 51 51 MET HB3 H 2.258 0.020 2 417 51 51 MET HG2 H 2.526 0.020 2 418 51 51 MET HG3 H 2.673 0.020 2 419 51 51 MET C C 178.631 0.300 1 420 51 51 MET CA C 58.482 0.300 1 421 51 51 MET CB C 32.541 0.300 1 422 51 51 MET CG C 32.429 0.300 1 423 51 51 MET CE C 17.323 0.300 1 424 51 51 MET N N 115.359 0.300 1 425 52 52 LEU H H 8.067 0.020 1 426 52 52 LEU HA H 4.125 0.020 1 427 52 52 LEU HB2 H 1.867 0.020 2 428 52 52 LEU HB3 H 1.600 0.020 2 429 52 52 LEU HG H 1.973 0.020 1 430 52 52 LEU C C 178.459 0.300 1 431 52 52 LEU CA C 57.556 0.300 1 432 52 52 LEU CB C 41.923 0.300 1 433 52 52 LEU CG C 29.505 0.300 1 434 52 52 LEU CD1 C 25.384 0.300 2 435 52 52 LEU CD2 C 23.816 0.300 2 436 52 52 LEU N N 120.172 0.300 1 437 53 53 ARG H H 8.287 0.020 1 438 53 53 ARG HA H 3.955 0.020 1 439 53 53 ARG HB2 H 1.829 0.020 2 440 53 53 ARG HB3 H 1.871 0.020 2 441 53 53 ARG HG2 H 1.578 0.020 2 442 53 53 ARG HG3 H 1.706 0.020 2 443 53 53 ARG HD2 H 3.177 0.020 2 444 53 53 ARG HD3 H 3.157 0.020 2 445 53 53 ARG C C 177.926 0.300 1 446 53 53 ARG CA C 59.380 0.300 1 447 53 53 ARG CB C 29.795 0.300 1 448 53 53 ARG CG C 27.715 0.300 1 449 53 53 ARG CD C 43.270 0.300 1 450 53 53 ARG N N 117.795 0.300 1 451 54 54 HIS H H 8.125 0.020 1 452 54 54 HIS HA H 4.531 0.020 1 453 54 54 HIS C C 176.470 0.300 1 454 54 54 HIS CA C 57.930 0.300 1 455 54 54 HIS CB C 28.594 0.300 1 456 54 54 HIS N N 115.807 0.300 1 457 55 55 SER H H 8.070 0.020 1 458 55 55 SER HA H 4.336 0.020 1 459 55 55 SER HB2 H 4.008 0.020 2 460 55 55 SER HB3 H 3.900 0.020 2 461 55 55 SER C C 175.561 0.300 1 462 55 55 SER CA C 61.648 0.300 1 463 55 55 SER CB C 63.703 0.300 1 464 55 55 SER N N 115.134 0.300 1 465 56 56 ILE H H 7.943 0.020 1 466 56 56 ILE HA H 4.004 0.020 1 467 56 56 ILE HB H 2.009 0.020 1 468 56 56 ILE HG12 H 1.659 0.020 2 469 56 56 ILE HG13 H 1.184 0.020 2 470 56 56 ILE C C 177.695 0.300 1 471 56 56 ILE CA C 63.446 0.300 1 472 56 56 ILE CB C 38.600 0.300 1 473 56 56 ILE CG1 C 28.477 0.300 1 474 56 56 ILE CG2 C 17.755 0.300 1 475 56 56 ILE CD1 C 13.553 0.300 1 476 56 56 ILE N N 119.758 0.300 1 477 57 57 GLU H H 8.118 0.020 1 478 57 57 GLU HA H 4.169 0.020 1 479 57 57 GLU HG2 H 2.426 0.020 2 480 57 57 GLU HG3 H 2.348 0.020 2 481 57 57 GLU C C 177.230 0.300 1 482 57 57 GLU CA C 58.236 0.300 1 483 57 57 GLU CB C 29.699 0.300 1 484 57 57 GLU CG C 36.069 0.300 1 485 57 57 GLU N N 120.275 0.300 1 486 58 58 ASN H H 7.906 0.020 1 487 58 58 ASN HA H 4.762 0.020 1 488 58 58 ASN HB2 H 2.885 0.020 2 489 58 58 ASN HB3 H 2.700 0.020 2 490 58 58 ASN C C 175.081 0.300 1 491 58 58 ASN CA C 53.653 0.300 1 492 58 58 ASN CB C 39.163 0.300 1 493 58 58 ASN N N 116.498 0.300 1 494 59 59 SER H H 7.902 0.020 1 495 59 59 SER HA H 4.484 0.020 1 496 59 59 SER C C 174.672 0.300 1 497 59 59 SER CA C 59.183 0.300 1 498 59 59 SER CB C 64.221 0.300 1 499 59 59 SER N N 115.326 0.300 1 500 60 60 SER H H 8.401 0.020 1 501 60 60 SER HA H 4.495 0.020 1 502 60 60 SER C C 174.664 0.300 1 503 60 60 SER CA C 59.018 0.300 1 504 60 60 SER CB C 63.749 0.300 1 505 60 60 SER N N 116.704 0.300 1 506 61 61 VAL H H 7.942 0.020 1 507 61 61 VAL HA H 4.073 0.020 1 508 61 61 VAL HB H 2.105 0.020 1 509 61 61 VAL C C 175.335 0.300 1 510 61 61 VAL CA C 62.848 0.300 1 511 61 61 VAL CB C 32.585 0.300 1 512 61 61 VAL CG1 C 21.418 0.300 2 513 61 61 VAL CG2 C 21.242 0.300 2 514 61 61 VAL N N 120.377 0.300 1 515 62 62 ASN H H 8.366 0.020 1 516 62 62 ASN HA H 4.730 0.020 1 517 62 62 ASN HB2 H 2.835 0.020 2 518 62 62 ASN HB3 H 2.749 0.020 2 519 62 62 ASN C C 175.038 0.300 1 520 62 62 ASN CA C 53.807 0.300 1 521 62 62 ASN CB C 39.053 0.300 1 522 62 62 ASN N N 122.120 0.300 1 523 63 63 VAL H H 7.933 0.020 1 524 63 63 VAL HA H 4.116 0.020 1 525 63 63 VAL HB H 2.072 0.020 1 526 63 63 VAL C C 175.079 0.300 1 527 63 63 VAL CA C 62.534 0.300 1 528 63 63 VAL CB C 32.962 0.300 1 529 63 63 VAL CG1 C 21.348 0.300 2 530 63 63 VAL CG2 C 21.401 0.300 2 531 63 63 VAL N N 119.931 0.300 1 532 64 64 SER H H 7.927 0.020 1 533 64 64 SER HA H 4.669 0.020 1 534 64 64 SER HB2 H 4.070 0.020 2 535 64 64 SER HB3 H 3.886 0.020 2 536 64 64 SER C C 175.328 0.300 1 537 64 64 SER CA C 57.608 0.300 1 538 64 64 SER CB C 64.087 0.300 1 539 64 64 SER N N 117.933 0.300 1 540 65 65 LEU H H 8.833 0.020 1 541 65 65 LEU HA H 4.100 0.020 1 542 65 65 LEU HB2 H 1.880 0.020 2 543 65 65 LEU HB3 H 1.619 0.020 2 544 65 65 LEU HG H 1.824 0.020 1 545 65 65 LEU C C 178.728 0.300 1 546 65 65 LEU CA C 57.999 0.300 1 547 65 65 LEU CB C 41.438 0.300 1 548 65 65 LEU CG C 27.084 0.300 1 549 65 65 LEU CD1 C 25.111 0.300 2 550 65 65 LEU CD2 C 24.084 0.300 2 551 65 65 LEU N N 124.777 0.300 1 552 66 66 THR H H 8.085 0.020 1 553 66 66 THR HA H 3.890 0.020 1 554 66 66 THR HB H 4.106 0.020 1 555 66 66 THR C C 176.093 0.300 1 556 66 66 THR CA C 66.244 0.300 1 557 66 66 THR CB C 68.690 0.300 1 558 66 66 THR CG2 C 21.907 0.300 1 559 66 66 THR N N 113.024 0.300 1 560 67 67 ALA H H 7.758 0.020 1 561 67 67 ALA HA H 4.239 0.020 1 562 67 67 ALA C C 180.650 0.300 1 563 67 67 ALA CA C 55.157 0.300 1 564 67 67 ALA CB C 18.460 0.300 1 565 67 67 ALA N N 124.075 0.300 1 566 68 68 ILE H H 7.818 0.020 1 567 68 68 ILE HA H 3.769 0.020 1 568 68 68 ILE HB H 2.015 0.020 1 569 68 68 ILE HG12 H 1.853 0.020 2 570 68 68 ILE HG13 H 1.144 0.020 2 571 68 68 ILE C C 177.353 0.300 1 572 68 68 ILE CA C 64.863 0.300 1 573 68 68 ILE CB C 37.909 0.300 1 574 68 68 ILE CG1 C 28.897 0.300 1 575 68 68 ILE CG2 C 17.672 0.300 1 576 68 68 ILE CD1 C 13.561 0.300 1 577 68 68 ILE N N 117.752 0.300 1 578 69 69 ALA H H 8.361 0.020 1 579 69 69 ALA HA H 3.966 0.020 1 580 69 69 ALA C C 179.746 0.300 1 581 69 69 ALA CA C 55.427 0.300 1 582 69 69 ALA CB C 18.138 0.300 1 583 69 69 ALA N N 121.998 0.300 1 584 70 70 ASN H H 8.268 0.020 1 585 70 70 ASN HA H 4.520 0.020 1 586 70 70 ASN HB2 H 2.961 0.020 2 587 70 70 ASN HB3 H 2.869 0.020 2 588 70 70 ASN C C 177.749 0.300 1 589 70 70 ASN CA C 56.069 0.300 1 590 70 70 ASN CB C 38.635 0.300 1 591 70 70 ASN N N 115.516 0.300 1 592 71 71 GLN H H 8.036 0.020 1 593 71 71 GLN HA H 4.275 0.020 1 594 71 71 GLN HG2 H 2.385 0.020 2 595 71 71 GLN HG3 H 2.525 0.020 2 596 71 71 GLN C C 178.003 0.300 1 597 71 71 GLN CA C 57.833 0.300 1 598 71 71 GLN CB C 28.437 0.300 1 599 71 71 GLN CG C 33.673 0.300 1 600 71 71 GLN N N 118.709 0.300 1 601 72 72 ALA H H 8.485 0.020 1 602 72 72 ALA HA H 4.023 0.020 1 603 72 72 ALA C C 178.740 0.300 1 604 72 72 ALA CA C 55.480 0.300 1 605 72 72 ALA CB C 18.357 0.300 1 606 72 72 ALA N N 121.297 0.300 1 607 73 73 THR H H 7.933 0.020 1 608 73 73 THR HA H 3.943 0.020 1 609 73 73 THR HB H 4.347 0.020 1 610 73 73 THR C C 177.132 0.300 1 611 73 73 THR CA C 66.405 0.300 1 612 73 73 THR CB C 68.747 0.300 1 613 73 73 THR CG2 C 21.875 0.300 1 614 73 73 THR N N 110.753 0.300 1 615 74 74 VAL H H 7.603 0.020 1 616 74 74 VAL HA H 3.816 0.020 1 617 74 74 VAL HB H 2.255 0.020 1 618 74 74 VAL C C 178.755 0.300 1 619 74 74 VAL CA C 65.787 0.300 1 620 74 74 VAL CB C 31.767 0.300 1 621 74 74 VAL CG1 C 22.101 0.300 2 622 74 74 VAL CG2 C 21.228 0.300 2 623 74 74 VAL N N 122.207 0.300 1 624 75 75 LEU H H 7.953 0.020 1 625 75 75 LEU HA H 4.107 0.020 1 626 75 75 LEU HB2 H 1.878 0.020 2 627 75 75 LEU HB3 H 1.581 0.020 2 628 75 75 LEU HG H 1.803 0.020 1 629 75 75 LEU C C 178.336 0.300 1 630 75 75 LEU CA C 57.606 0.300 1 631 75 75 LEU CB C 41.994 0.300 1 632 75 75 LEU CG C 27.136 0.300 1 633 75 75 LEU CD1 C 23.895 0.300 2 634 75 75 LEU CD2 C 25.239 0.300 2 635 75 75 LEU N N 119.754 0.300 1 636 76 76 MET H H 8.042 0.020 1 637 76 76 MET HA H 4.190 0.020 1 638 76 76 MET HG2 H 2.536 0.020 2 639 76 76 MET HG3 H 2.707 0.020 2 640 76 76 MET C C 177.683 0.300 1 641 76 76 MET CA C 57.847 0.300 1 642 76 76 MET CB C 33.017 0.300 1 643 76 76 MET CG C 32.891 0.300 1 644 76 76 MET CE C 17.503 0.300 1 645 76 76 MET N N 115.321 0.300 1 646 77 77 GLY H H 7.801 0.020 1 647 77 77 GLY HA2 H 3.960 0.020 2 648 77 77 GLY HA3 H 4.020 0.020 2 649 77 77 GLY C C 175.637 0.300 1 650 77 77 GLY CA C 46.334 0.300 1 651 77 77 GLY N N 105.807 0.300 1 652 78 78 LEU H H 7.735 0.020 1 653 78 78 LEU HA H 4.239 0.020 1 654 78 78 LEU HB2 H 1.864 0.020 2 655 78 78 LEU HB3 H 1.552 0.020 2 656 78 78 LEU HG H 1.839 0.020 1 657 78 78 LEU C C 178.203 0.300 1 658 78 78 LEU CA C 56.359 0.300 1 659 78 78 LEU CB C 42.254 0.300 1 660 78 78 LEU CG C 26.790 0.300 1 661 78 78 LEU CD1 C 23.728 0.300 2 662 78 78 LEU CD2 C 25.335 0.300 2 663 78 78 LEU N N 120.501 0.300 1 664 79 79 GLY H H 8.095 0.020 1 665 79 79 GLY HA2 H 3.720 0.020 2 666 79 79 GLY HA3 H 3.641 0.020 2 667 79 79 GLY C C 174.155 0.300 1 668 79 79 GLY CA C 45.909 0.300 1 669 79 79 GLY N N 106.049 0.300 1 670 80 80 LYS H H 7.753 0.020 1 671 80 80 LYS HA H 4.244 0.020 1 672 80 80 LYS HB2 H 1.873 0.020 2 673 80 80 LYS HB3 H 1.805 0.020 2 674 80 80 LYS HG2 H 1.446 0.020 2 675 80 80 LYS HG3 H 1.494 0.020 2 676 80 80 LYS C C 176.888 0.300 1 677 80 80 LYS CA C 57.112 0.300 1 678 80 80 LYS CB C 32.562 0.300 1 679 80 80 LYS CG C 24.885 0.300 1 680 80 80 LYS CD C 29.212 0.300 1 681 80 80 LYS CE C 41.956 0.300 1 682 80 80 LYS N N 118.945 0.300 1 683 81 81 GLY H H 8.141 0.020 1 684 81 81 GLY C C 173.751 0.300 1 685 81 81 GLY CA C 45.123 0.300 1 686 81 81 GLY N N 107.729 0.300 1 687 82 82 TRP H H 8.022 0.020 1 688 82 82 TRP HA H 4.914 0.020 1 689 82 82 TRP HE1 H 10.095 0.020 1 690 82 82 TRP C C 175.397 0.300 1 691 82 82 TRP CA C 55.438 0.300 1 692 82 82 TRP CB C 29.393 0.300 1 693 82 82 TRP N N 122.187 0.300 1 694 82 82 TRP NE1 N 128.859 0.300 1 695 83 83 PRO HA H 4.581 0.020 1 696 83 83 PRO HB2 H 2.010 0.020 2 697 83 83 PRO HB3 H 2.152 0.020 2 698 83 83 PRO HG2 H 1.844 0.020 2 699 83 83 PRO HG3 H 2.003 0.020 2 700 83 83 PRO HD2 H 3.859 0.020 2 701 83 83 PRO HD3 H 3.373 0.020 2 702 83 83 PRO C C 176.428 0.300 1 703 83 83 PRO CA C 63.593 0.300 1 704 83 83 PRO CB C 30.783 0.300 1 705 83 83 PRO CG C 27.627 0.300 1 706 83 83 PRO CD C 50.550 0.300 1 707 84 84 LEU H H 7.443 0.020 1 708 84 84 LEU HA H 4.273 0.020 1 709 84 84 LEU HG H 1.628 0.020 1 710 84 84 LEU C C 177.378 0.300 1 711 84 84 LEU CA C 56.091 0.300 1 712 84 84 LEU CB C 42.192 0.300 1 713 84 84 LEU CG C 27.450 0.300 1 714 84 84 LEU CD1 C 25.570 0.300 2 715 84 84 LEU CD2 C 23.744 0.300 2 716 84 84 LEU N N 119.951 0.300 1 717 85 85 SER H H 8.114 0.020 1 718 85 85 SER HA H 4.371 0.020 1 719 85 85 SER HB2 H 4.002 0.020 2 720 85 85 SER HB3 H 3.964 0.020 2 721 85 85 SER C C 174.955 0.300 1 722 85 85 SER CA C 59.512 0.300 1 723 85 85 SER CB C 63.748 0.300 1 724 85 85 SER N N 113.285 0.300 1 725 86 86 LYS H H 7.956 0.020 1 726 86 86 LYS HA H 4.336 0.020 1 727 86 86 LYS HB2 H 1.759 0.020 2 728 86 86 LYS HB3 H 1.924 0.020 2 729 86 86 LYS C C 176.416 0.300 1 730 86 86 LYS CA C 56.499 0.300 1 731 86 86 LYS CB C 32.550 0.300 1 732 86 86 LYS CG C 24.866 0.300 1 733 86 86 LYS CD C 28.906 0.300 1 734 86 86 LYS CE C 41.973 0.300 1 735 86 86 LYS N N 120.391 0.300 1 736 87 87 MET H H 7.829 0.020 1 737 87 87 MET HA H 4.415 0.020 1 738 87 87 MET HB2 H 2.049 0.020 2 739 87 87 MET HB3 H 2.075 0.020 2 740 87 87 MET HG2 H 2.515 0.020 2 741 87 87 MET HG3 H 2.571 0.020 2 742 87 87 MET C C 175.131 0.300 1 743 87 87 MET CA C 55.839 0.300 1 744 87 87 MET CB C 33.636 0.300 1 745 87 87 MET CG C 32.400 0.300 1 746 87 87 MET CE C 17.557 0.300 1 747 87 87 MET N N 118.900 0.300 1 748 88 88 ASP H H 8.134 0.020 1 749 88 88 ASP HA H 4.705 0.020 1 750 88 88 ASP HB2 H 2.661 0.020 2 751 88 88 ASP HB3 H 2.824 0.020 2 752 88 88 ASP C C 176.236 0.300 1 753 88 88 ASP CA C 54.046 0.300 1 754 88 88 ASP CB C 41.013 0.300 1 755 88 88 ASP N N 121.015 0.300 1 756 89 89 ILE H H 7.960 0.020 1 757 89 89 ILE HA H 4.161 0.020 1 758 89 89 ILE HB H 1.959 0.020 1 759 89 89 ILE HG12 H 1.502 0.020 2 760 89 89 ILE HG13 H 1.253 0.020 2 761 89 89 ILE C C 175.598 0.300 1 762 89 89 ILE CA C 61.718 0.300 1 763 89 89 ILE CB C 38.887 0.300 1 764 89 89 ILE CG1 C 27.637 0.300 1 765 89 89 ILE CG2 C 18.054 0.300 1 766 89 89 ILE CD1 C 13.703 0.300 1 767 89 89 ILE N N 119.570 0.300 1 768 90 90 GLY H H 8.315 0.020 1 769 90 90 GLY C C 174.460 0.300 1 770 90 90 GLY CA C 46.116 0.300 1 771 90 90 GLY N N 109.091 0.300 1 772 91 91 VAL H H 7.813 0.020 1 773 91 91 VAL HA H 4.149 0.020 1 774 91 91 VAL HB H 2.194 0.020 1 775 91 91 VAL CA C 63.816 0.300 1 776 91 91 VAL CB C 31.251 0.300 1 777 91 91 VAL CG1 C 21.967 0.300 2 778 91 91 VAL CG2 C 21.529 0.300 2 779 91 91 VAL N N 119.188 0.300 1 780 92 92 PRO HA H 4.434 0.020 1 781 92 92 PRO HB2 H 2.238 0.020 2 782 92 92 PRO HB3 H 1.902 0.020 2 783 92 92 PRO HG2 H 2.120 0.020 2 784 92 92 PRO HG3 H 1.963 0.020 2 785 92 92 PRO HD2 H 3.811 0.020 2 786 92 92 PRO HD3 H 3.727 0.020 2 787 92 92 PRO C C 176.965 0.300 1 788 92 92 PRO CA C 64.486 0.300 1 789 92 92 PRO CB C 31.353 0.300 1 790 92 92 PRO CG C 27.893 0.300 1 791 92 92 PRO CD C 50.366 0.300 1 792 93 93 LEU H H 7.732 0.020 1 793 93 93 LEU HA H 4.144 0.020 1 794 93 93 LEU C C 178.315 0.300 1 795 93 93 LEU CA C 57.180 0.300 1 796 93 93 LEU CB C 41.955 0.300 1 797 93 93 LEU N N 117.985 0.300 1 798 94 94 LEU H H 7.974 0.020 1 799 94 94 LEU HA H 4.237 0.020 1 800 94 94 LEU C C 178.053 0.300 1 801 94 94 LEU CA C 56.500 0.300 1 802 94 94 LEU CB C 42.090 0.300 1 803 94 94 LEU CG C 27.091 0.300 1 804 94 94 LEU CD1 C 24.899 0.300 2 805 94 94 LEU CD2 C 23.924 0.300 2 806 94 94 LEU N N 119.131 0.300 1 807 95 95 ALA H H 7.884 0.020 1 808 95 95 ALA HA H 4.290 0.020 1 809 95 95 ALA C C 178.535 0.300 1 810 95 95 ALA CA C 53.679 0.300 1 811 95 95 ALA CB C 18.830 0.300 1 812 95 95 ALA N N 121.641 0.300 1 813 96 96 ILE H H 7.825 0.020 1 814 96 96 ILE HA H 4.011 0.020 1 815 96 96 ILE HB H 1.992 0.020 1 816 96 96 ILE HG12 H 1.663 0.020 2 817 96 96 ILE HG13 H 1.244 0.020 2 818 96 96 ILE C C 177.183 0.300 1 819 96 96 ILE CA C 63.112 0.300 1 820 96 96 ILE CB C 38.406 0.300 1 821 96 96 ILE CG1 C 28.354 0.300 1 822 96 96 ILE CG2 C 17.836 0.300 1 823 96 96 ILE CD1 C 13.513 0.300 1 824 96 96 ILE N N 116.496 0.300 1 825 97 97 GLY H H 8.192 0.020 1 826 97 97 GLY C C 175.055 0.300 1 827 97 97 GLY CA C 46.462 0.300 1 828 97 97 GLY N N 108.407 0.300 1 829 98 98 CYS H H 7.923 0.020 1 830 98 98 CYS HA H 4.404 0.020 1 831 98 98 CYS HB2 H 2.827 0.020 2 832 98 98 CYS HB3 H 2.891 0.020 2 833 98 98 CYS C C 175.311 0.300 1 834 98 98 CYS CA C 60.002 0.300 1 835 98 98 CYS CB C 27.503 0.300 1 836 98 98 CYS N N 117.738 0.300 1 837 99 99 TYR H H 7.997 0.020 1 838 99 99 TYR HA H 4.483 0.020 1 839 99 99 TYR HB2 H 2.989 0.020 2 840 99 99 TYR HB3 H 3.183 0.020 2 841 99 99 TYR C C 175.936 0.300 1 842 99 99 TYR CA C 59.192 0.300 1 843 99 99 TYR CB C 38.519 0.300 1 844 99 99 TYR N N 120.497 0.300 1 845 100 100 SER H H 7.905 0.020 1 846 100 100 SER HA H 4.302 0.020 1 847 100 100 SER HB2 H 3.948 0.020 2 848 100 100 SER HB3 H 3.838 0.020 2 849 100 100 SER C C 174.545 0.300 1 850 100 100 SER CA C 59.648 0.300 1 851 100 100 SER CB C 63.810 0.300 1 852 100 100 SER N N 113.946 0.300 1 853 101 101 GLN H H 8.016 0.020 1 854 101 101 GLN HA H 4.356 0.020 1 855 101 101 GLN HB2 H 2.231 0.020 2 856 101 101 GLN HB3 H 2.019 0.020 2 857 101 101 GLN C C 175.690 0.300 1 858 101 101 GLN CA C 56.100 0.300 1 859 101 101 GLN CB C 29.140 0.300 1 860 101 101 GLN CG C 34.023 0.300 1 861 101 101 GLN N N 119.089 0.300 1 862 102 102 VAL H H 7.734 0.020 1 863 102 102 VAL HA H 4.061 0.020 1 864 102 102 VAL HB H 2.109 0.020 1 865 102 102 VAL C C 174.201 0.300 1 866 102 102 VAL CA C 62.065 0.300 1 867 102 102 VAL CB C 32.613 0.300 1 868 102 102 VAL CG1 C 21.446 0.300 2 869 102 102 VAL CG2 C 21.275 0.300 2 870 102 102 VAL N N 118.924 0.300 1 871 103 103 ASN H H 8.249 0.020 1 872 103 103 ASN HA H 5.002 0.020 1 873 103 103 ASN HB2 H 2.875 0.020 2 874 103 103 ASN HB3 H 3.049 0.020 2 875 103 103 ASN C C 174.171 0.300 1 876 103 103 ASN CA C 51.062 0.300 1 877 103 103 ASN CB C 39.207 0.300 1 878 103 103 ASN N N 123.120 0.300 1 879 104 104 PRO HA H 4.262 0.020 1 880 104 104 PRO HB2 H 2.277 0.020 2 881 104 104 PRO HB3 H 1.983 0.020 2 882 104 104 PRO HG2 H 2.002 0.020 2 883 104 104 PRO HG3 H 2.164 0.020 2 884 104 104 PRO HD2 H 4.004 0.020 2 885 104 104 PRO HD3 H 3.925 0.020 2 886 104 104 PRO C C 177.833 0.300 1 887 104 104 PRO CA C 65.262 0.300 1 888 104 104 PRO CB C 32.328 0.300 1 889 104 104 PRO CG C 27.702 0.300 1 890 104 104 PRO CD C 50.913 0.300 1 891 105 105 ILE H H 8.162 0.020 1 892 105 105 ILE HA H 3.925 0.020 1 893 105 105 ILE HB H 2.082 0.020 1 894 105 105 ILE HG12 H 1.621 0.020 2 895 105 105 ILE HG13 H 1.285 0.020 2 896 105 105 ILE C C 177.356 0.300 1 897 105 105 ILE CA C 63.781 0.300 1 898 105 105 ILE CB C 37.366 0.300 1 899 105 105 ILE CG1 C 28.790 0.300 1 900 105 105 ILE CG2 C 17.445 0.300 1 901 105 105 ILE CD1 C 12.554 0.300 1 902 105 105 ILE N N 119.055 0.300 1 903 106 106 THR H H 7.682 0.020 1 904 106 106 THR HA H 4.086 0.020 1 905 106 106 THR HB H 4.318 0.020 1 906 106 106 THR C C 176.786 0.300 1 907 106 106 THR CA C 64.763 0.300 1 908 106 106 THR CB C 68.771 0.300 1 909 106 106 THR CG2 C 22.429 0.300 1 910 106 106 THR N N 115.437 0.300 1 911 107 107 LEU H H 8.137 0.020 1 912 107 107 LEU HA H 4.153 0.020 1 913 107 107 LEU HB2 H 1.749 0.020 2 914 107 107 LEU HB3 H 1.644 0.020 2 915 107 107 LEU HG H 1.729 0.020 1 916 107 107 LEU C C 178.048 0.300 1 917 107 107 LEU CA C 58.145 0.300 1 918 107 107 LEU CB C 42.133 0.300 1 919 107 107 LEU CG C 27.266 0.300 1 920 107 107 LEU N N 121.445 0.300 1 921 108 108 THR H H 7.890 0.020 1 922 108 108 THR HA H 3.765 0.020 1 923 108 108 THR HB H 4.234 0.020 1 924 108 108 THR C C 175.851 0.300 1 925 108 108 THR CA C 67.498 0.300 1 926 108 108 THR CB C 68.410 0.300 1 927 108 108 THR CG2 C 21.974 0.300 1 928 108 108 THR N N 113.643 0.300 1 929 109 109 ALA H H 8.000 0.020 1 930 109 109 ALA HA H 4.060 0.020 1 931 109 109 ALA C C 179.774 0.300 1 932 109 109 ALA CA C 55.521 0.300 1 933 109 109 ALA CB C 18.175 0.300 1 934 109 109 ALA N N 122.499 0.300 1 935 110 110 ALA H H 7.955 0.020 1 936 110 110 ALA HA H 4.113 0.020 1 937 110 110 ALA C C 179.754 0.300 1 938 110 110 ALA CA C 55.267 0.300 1 939 110 110 ALA CB C 18.189 0.300 1 940 110 110 ALA N N 119.408 0.300 1 941 111 111 LEU H H 8.154 0.020 1 942 111 111 LEU HA H 4.091 0.020 1 943 111 111 LEU C C 178.704 0.300 1 944 111 111 LEU CA C 58.113 0.300 1 945 111 111 LEU CB C 41.742 0.300 1 946 111 111 LEU CD1 C 26.927 0.300 2 947 111 111 LEU CD2 C 24.358 0.300 2 948 111 111 LEU N N 118.112 0.300 1 949 112 112 LEU H H 8.290 0.020 1 950 112 112 LEU HA H 4.037 0.020 1 951 112 112 LEU HB2 H 1.937 0.020 2 952 112 112 LEU HB3 H 1.547 0.020 2 953 112 112 LEU HG H 1.903 0.020 1 954 112 112 LEU C C 179.565 0.300 1 955 112 112 LEU CA C 58.187 0.300 1 956 112 112 LEU CB C 41.331 0.300 1 957 112 112 LEU CG C 27.096 0.300 1 958 112 112 LEU CD1 C 25.416 0.300 2 959 112 112 LEU CD2 C 23.048 0.300 2 960 112 112 LEU N N 118.171 0.300 1 961 113 113 LEU H H 7.919 0.020 1 962 113 113 LEU HA H 4.095 0.020 1 963 113 113 LEU C C 179.566 0.300 1 964 113 113 LEU CA C 58.096 0.300 1 965 113 113 LEU CB C 42.017 0.300 1 966 113 113 LEU N N 119.722 0.300 1 967 114 114 LEU H H 7.946 0.020 1 968 114 114 LEU HA H 4.141 0.020 1 969 114 114 LEU C C 179.141 0.300 1 970 114 114 LEU CA C 58.636 0.300 1 971 114 114 LEU CB C 42.298 0.300 1 972 114 114 LEU CD1 C 24.965 0.300 2 973 114 114 LEU CD2 C 26.987 0.300 2 974 114 114 LEU N N 120.722 0.300 1 975 115 115 VAL H H 8.320 0.020 1 976 115 115 VAL HA H 3.720 0.020 1 977 115 115 VAL HB H 2.291 0.020 1 978 115 115 VAL C C 177.738 0.300 1 979 115 115 VAL CA C 66.742 0.300 1 980 115 115 VAL CB C 31.587 0.300 1 981 115 115 VAL CG1 C 22.895 0.300 2 982 115 115 VAL CG2 C 21.827 0.300 2 983 115 115 VAL N N 117.273 0.300 1 984 116 116 ALA H H 8.117 0.020 1 985 116 116 ALA HA H 4.160 0.020 1 986 116 116 ALA C C 179.306 0.300 1 987 116 116 ALA CA C 54.786 0.300 1 988 116 116 ALA CB C 18.325 0.300 1 989 116 116 ALA N N 120.388 0.300 1 990 117 117 HIS H H 8.033 0.020 1 991 117 117 HIS HA H 4.439 0.020 1 992 117 117 HIS HB2 H 3.218 0.020 2 993 117 117 HIS HB3 H 3.323 0.020 2 994 117 117 HIS C C 175.823 0.300 1 995 117 117 HIS CA C 57.845 0.300 1 996 117 117 HIS CB C 28.693 0.300 1 997 117 117 HIS N N 114.127 0.300 1 998 118 118 TYR H H 8.027 0.020 1 999 118 118 TYR HA H 4.318 0.020 1 1000 118 118 TYR HB2 H 2.995 0.020 2 1001 118 118 TYR HB3 H 3.197 0.020 2 1002 118 118 TYR C C 175.988 0.300 1 1003 118 118 TYR CA C 60.748 0.300 1 1004 118 118 TYR CB C 38.834 0.300 1 1005 118 118 TYR N N 118.056 0.300 1 1006 119 119 ALA H H 8.157 0.020 1 1007 119 119 ALA HA H 4.143 0.020 1 1008 119 119 ALA C C 177.750 0.300 1 1009 119 119 ALA CA C 53.893 0.300 1 1010 119 119 ALA CB C 18.684 0.300 1 1011 119 119 ALA N N 120.681 0.300 1 1012 120 120 ILE H H 7.589 0.020 1 1013 120 120 ILE HA H 4.107 0.020 1 1014 120 120 ILE HB H 2.001 0.020 1 1015 120 120 ILE HG12 H 1.518 0.020 2 1016 120 120 ILE HG13 H 1.282 0.020 2 1017 120 120 ILE C C 176.395 0.300 1 1018 120 120 ILE CA C 62.379 0.300 1 1019 120 120 ILE CB C 38.608 0.300 1 1020 120 120 ILE CG2 C 17.814 0.300 1 1021 120 120 ILE CD1 C 13.434 0.300 1 1022 120 120 ILE N N 114.503 0.300 1 1023 121 121 ILE H H 7.687 0.020 1 1024 121 121 ILE HA H 4.131 0.020 1 1025 121 121 ILE HB H 1.911 0.020 1 1026 121 121 ILE HG12 H 1.515 0.020 2 1027 121 121 ILE HG13 H 1.213 0.020 2 1028 121 121 ILE C C 176.369 0.300 1 1029 121 121 ILE CA C 62.162 0.300 1 1030 121 121 ILE CB C 38.686 0.300 1 1031 121 121 ILE CG2 C 13.340 0.300 1 1032 121 121 ILE CD1 C 17.746 0.300 1 1033 121 121 ILE N N 118.088 0.300 1 1034 122 122 GLY H H 8.088 0.020 1 1035 122 122 GLY C C 172.849 0.300 1 1036 122 122 GLY CA C 46.426 0.300 1 1037 122 122 GLY N N 109.189 0.300 1 1038 123 123 PRO HA H 4.377 0.020 1 1039 123 123 PRO HB2 H 2.295 0.020 2 1040 123 123 PRO HB3 H 1.917 0.020 2 1041 123 123 PRO HG2 H 1.968 0.020 2 1042 123 123 PRO HG3 H 2.074 0.020 2 1043 123 123 PRO C C 178.012 0.300 1 1044 123 123 PRO CA C 64.378 0.300 1 1045 123 123 PRO CB C 31.907 0.300 1 1046 123 123 PRO CG C 27.567 0.300 1 1047 123 123 PRO CD C 50.557 0.300 1 1048 124 124 GLY H H 8.211 0.020 1 1049 124 124 GLY HA2 H 3.915 0.020 2 1050 124 124 GLY HA3 H 3.915 0.020 2 1051 124 124 GLY C C 174.898 0.300 1 1052 124 124 GLY CA C 46.333 0.300 1 1053 124 124 GLY N N 106.897 0.300 1 1054 125 125 LEU H H 8.040 0.020 1 1055 125 125 LEU HA H 4.244 0.020 1 1056 125 125 LEU HB2 H 1.764 0.020 2 1057 125 125 LEU HB3 H 1.596 0.020 2 1058 125 125 LEU C C 177.874 0.300 1 1059 125 125 LEU CA C 56.254 0.300 1 1060 125 125 LEU CB C 42.183 0.300 1 1061 125 125 LEU CD1 C 25.314 0.300 2 1062 125 125 LEU CD2 C 23.603 0.300 2 1063 125 125 LEU N N 120.811 0.300 1 1064 126 126 GLU H H 8.194 0.020 1 1065 126 126 GLU HA H 4.143 0.020 1 1066 126 126 GLU C C 176.930 0.300 1 1067 126 126 GLU CA C 57.626 0.300 1 1068 126 126 GLU CB C 29.571 0.300 1 1069 126 126 GLU N N 119.138 0.300 1 stop_ save_