data_18414 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Zn(II)-AdcR ; _BMRB_accession_number 18414 _BMRB_flat_file_name bmr18414.str _Entry_type original _Submission_date 2012-04-22 _Accession_date 2012-04-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignments of the Zn(II)-form of AdcR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guerra Alfredo J. . 2 Giedroc David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 "13C chemical shifts" 475 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2013-01-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18413 'Assignments of the Apo-form of AdcR' stop_ save_ ############################# # Citation for this entry # ############################# save_Zn-AdcR _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and sterospecific methyl side chain resonance assignments of the homodimeric zinc sensor AdcR (32 kDa) in the apo- and Zn(II)-bound states.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23138857 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guerra Alfredo J. . 2 Giedroc David P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 14 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AdcR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Subunit 1' $AdcR 'Subunit 2' $AdcR 'Zinc (II) ion)' $entity_ZN stop_ _System_molecular_weight 33212 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Zn(II)-dependent transcriptional regulator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AdcR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AdcR _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Zinc-sensing transcriptional regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ EHILMLLSEESLTNSELARR LNVSQAAVTKAIKSLVKEGM LETSKDSKDARVIFYQLTDL ARPIAEEHHHHHEHTLLTYE QVATQFTPNEQKVIQRFLTA LVGEIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLN 4 LEU 5 ALA 6 LYS 7 ASP 8 ILE 9 ASN 10 ALA 11 PHE 12 LEU 13 ASN 14 GLU 15 VAL 16 ILE 17 LEU 18 GLN 19 ALA 20 GLU 21 ASN 22 GLN 23 HIS 24 GLU 25 ILE 26 LEU 27 ILE 28 GLY 29 HIS 30 CYS 31 THR 32 SER 33 GLU 34 VAL 35 ALA 36 LEU 37 THR 38 ASN 39 THR 40 GLN 41 GLU 42 HIS 43 ILE 44 LEU 45 MET 46 LEU 47 LEU 48 SER 49 GLU 50 GLU 51 SER 52 LEU 53 THR 54 ASN 55 SER 56 GLU 57 LEU 58 ALA 59 ARG 60 ARG 61 LEU 62 ASN 63 VAL 64 SER 65 GLN 66 ALA 67 ALA 68 VAL 69 THR 70 LYS 71 ALA 72 ILE 73 LYS 74 SER 75 LEU 76 VAL 77 LYS 78 GLU 79 GLY 80 MET 81 LEU 82 GLU 83 THR 84 SER 85 LYS 86 ASP 87 SER 88 LYS 89 ASP 90 ALA 91 ARG 92 VAL 93 ILE 94 PHE 95 TYR 96 GLN 97 LEU 98 THR 99 ASP 100 LEU 101 ALA 102 ARG 103 PRO 104 ILE 105 ALA 106 GLU 107 GLU 108 HIS 109 HIS 110 HIS 111 HIS 112 HIS 113 GLU 114 HIS 115 THR 116 LEU 117 LEU 118 THR 119 TYR 120 GLU 121 GLN 122 VAL 123 ALA 124 THR 125 GLN 126 PHE 127 THR 128 PRO 129 ASN 130 GLU 131 GLN 132 LYS 133 VAL 134 ILE 135 GLN 136 ARG 137 PHE 138 LEU 139 THR 140 ALA 141 LEU 142 VAL 143 GLY 144 GLU 145 ILE 146 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 BMRB 18413 AdcR 100.00 146 100.00 100.00 1.09e-99 PDB 3TGN "Crystal Structure Of The Zinc-Dependent Marr Family Transcriptional Regulator Adcr In The Zn(Ii)-Bound State" 100.00 146 100.00 100.00 1.09e-99 EMBL CAA96184 "AdcR protein [Streptococcus pneumoniae]" 100.00 146 100.00 100.00 1.09e-99 EMBL CAR69937 "MarR-family regulatory protein [Streptococcus pneumoniae ATCC 700669]" 100.00 146 99.32 100.00 4.83e-99 EMBL CBJ23263 "Zn(2+)-responsive AdcR transcriptional repressor [Streptococcus mitis B6]" 100.00 146 98.63 99.32 3.93e-98 EMBL CBW33569 "MarR-family regulatory protein [Streptococcus pneumoniae OXC141]" 100.00 146 99.32 100.00 4.83e-99 EMBL CBW35616 "MarR-family regulatory protein [Streptococcus pneumoniae INV200]" 100.00 146 100.00 100.00 1.09e-99 GB AAK76226 "adc operon repressor AdcR [Streptococcus pneumoniae TIGR4]" 100.00 146 100.00 100.00 1.09e-99 GB AAL00780 "Transcriptional repressor for Zn(2+)-responsive expression [Streptococcus pneumoniae R6]" 100.00 166 100.00 100.00 6.30e-100 GB ABJ54931 "adc operon repressor AdcR [Streptococcus pneumoniae D39]" 100.00 146 100.00 100.00 1.09e-99 GB ACA36761 "putative transcriptional repressor [Streptococcus pneumoniae Hungary19A-6]" 100.00 146 100.00 100.00 1.09e-99 GB ACB91392 "adc operon repressor AdcR [Streptococcus pneumoniae CGSP14]" 100.00 166 100.00 100.00 6.30e-100 REF NP_359569 "adc operon repressor AdcR [Streptococcus pneumoniae R6]" 100.00 166 100.00 100.00 6.30e-100 REF WP_000042198 "MarR family transcriptional regulator [Streptococcus pneumoniae]" 100.00 166 100.00 100.00 6.30e-100 REF WP_001249307 "MarR family transcriptional regulator [Streptococcus mitis]" 100.00 146 98.63 99.32 7.33e-98 REF WP_001249308 "MULTISPECIES: MarR family transcriptional regulator [Streptococcus]" 100.00 146 98.63 99.32 3.93e-98 REF WP_001249309 "transcriptional regulator AdcR [Streptococcus pneumoniae]" 100.00 146 99.32 100.00 4.83e-99 SP Q04I02 "RecName: Full=Transcriptional regulator AdcR" 100.00 146 100.00 100.00 1.09e-99 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $AdcR 'Streptococcus pneumoniae D39' 373153 Bacteria . Streptococcus pneumoniae D39 SPD_2000 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 $AdcR 'recombinant technology' . Escherichia coli DE3 pET3a 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 $AdcR 600 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' 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 processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details 'Equipped with cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details 'Equipped with cryogenic probe' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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' 50 . mM pH 6.00 . pH pressure 1 . atm temperature 273 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 HNCO' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '3D HN(COCA)CB' 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 'Subunit 1' _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 C C 179.688 0 1 2 2 2 ARG H H 7.794 0.001 1 3 2 2 ARG C C 177.332 0 1 4 2 2 ARG CA C 55.795 0 1 5 2 2 ARG CB C 28.841 0.027 1 6 2 2 ARG N N 115.267 0.049 1 7 3 3 GLN H H 8.848 0.009 1 8 3 3 GLN C C 177.736 0 1 9 3 3 GLN CA C 57.881 0.014 1 10 3 3 GLN CB C 27.367 0.045 1 11 3 3 GLN N N 123.339 0.133 1 12 4 4 LEU H H 8.667 0.026 1 13 4 4 LEU HD1 H 0.814 . . 14 4 4 LEU HD2 H 0.774 . . 15 4 4 LEU C C 177.943 0 1 16 4 4 LEU CA C 57.146 0.013 1 17 4 4 LEU CB C 40.275 0 1 18 4 4 LEU CD1 C 23.307 . . 19 4 4 LEU CD2 C 22.946 . . 20 4 4 LEU N N 118.244 0.088 1 21 5 5 ALA H H 7.764 0.012 1 22 5 5 ALA C C 179.085 0 1 23 5 5 ALA CA C 55.971 0.106 1 24 5 5 ALA CB C 18.066 0.034 1 25 5 5 ALA N N 118.688 0.123 1 26 6 6 LYS H H 7.177 0.018 1 27 6 6 LYS CA C 59.04 0 1 28 6 6 LYS CB C 31.078 0 1 29 6 6 LYS N N 115.721 0.104 1 30 7 7 ASP C C 179.687 0 1 31 7 7 ASP CA C 57.099 0 1 32 8 8 ILE H H 8.682 0.004 1 33 8 8 ILE HD1 H 0.892 . . 34 8 8 ILE C C 176.914 0 1 35 8 8 ILE CA C 65.861 0 1 36 8 8 ILE CB C 37.43 0.104 1 37 8 8 ILE CD1 C 14.701 . . 38 8 8 ILE N N 121.876 0.173 1 39 9 9 ASN H H 7.462 0.005 1 40 9 9 ASN C C 177.32 0 1 41 9 9 ASN CB C 39.853 0.065 1 42 9 9 ASN N N 116.737 0.119 1 43 10 10 ALA H H 7.905 0.007 1 44 10 10 ALA C C 180.088 0 1 45 10 10 ALA CA C 53.231 0.058 1 46 10 10 ALA CB C 17.818 0.002 1 47 10 10 ALA N N 121.557 0.246 1 48 11 11 PHE H H 8.269 0.005 1 49 11 11 PHE C C 179.304 0 1 50 11 11 PHE CA C 60.461 0.004 1 51 11 11 PHE CB C 38.578 0 1 52 11 11 PHE N N 119.927 0.06 1 53 12 12 LEU H H 8.257 0.009 1 54 12 12 LEU HD2 H 0.870 . . 55 12 12 LEU CA C 57.35 0 1 56 12 12 LEU CB C 40.395 0 1 57 12 12 LEU CD2 C 23.438 . . 58 12 12 LEU N N 118.193 0.073 1 59 13 13 ASN C C 178.293 0 1 60 13 13 ASN CA C 54.39 0 1 61 13 13 ASN CB C 41.46 0 1 62 14 14 GLU H H 8.205 0.005 1 63 14 14 GLU C C 179.127 0 1 64 14 14 GLU CA C 59.165 0 1 65 14 14 GLU CB C 32.067 0 1 66 14 14 GLU N N 117.209 0.123 1 67 15 15 VAL H H 8.376 0.009 1 68 15 15 VAL HG1 H 1.073 . . 69 15 15 VAL HG2 H 1.100 . . 70 15 15 VAL C C 177.043 0 1 71 15 15 VAL CA C 65.63 0 1 72 15 15 VAL CB C 30.45 0.041 1 73 15 15 VAL CG1 C 20.863 . . 74 15 15 VAL CG2 C 23.646 . . 75 15 15 VAL N N 117.854 0.03 1 76 16 16 ILE H H 7.553 0.003 1 77 16 16 ILE HD1 H 0.553 . . 78 16 16 ILE C C 173.862 0 1 79 16 16 ILE CA C 63.258 0.058 1 80 16 16 ILE CB C 36.245 0 1 81 16 16 ILE CD1 C 13.181 . . 82 16 16 ILE N N 116.68 0.147 1 83 17 17 LEU H H 7.641 0.01 1 84 17 17 LEU HD1 H 0.978 . . 85 17 17 LEU HD2 H 0.943 . . 86 17 17 LEU C C 180.155 0 1 87 17 17 LEU CA C 57.877 0.191 1 88 17 17 LEU CB C 40.466 0 1 89 17 17 LEU CD1 C 25.150 . . 90 17 17 LEU CD2 C 23.372 . . 91 17 17 LEU N N 119.841 0.019 1 92 18 18 GLN H H 7.928 0.005 1 93 18 18 GLN C C 177.32 0 1 94 18 18 GLN CA C 56.593 0.065 1 95 18 18 GLN CB C 26.947 0 1 96 18 18 GLN N N 116.797 0.077 1 97 19 19 ALA H H 7.709 0.001 1 98 19 19 ALA C C 177.505 0 1 99 19 19 ALA CA C 52.085 0.03 1 100 19 19 ALA CB C 18.696 0.026 1 101 19 19 ALA N N 120.069 0.134 1 102 20 20 GLU H H 7.523 0.006 1 103 20 20 GLU C C 177.076 0 1 104 20 20 GLU CA C 58.371 0.021 1 105 20 20 GLU CB C 28.36 0.066 1 106 20 20 GLU N N 119.077 0.054 1 107 21 21 ASN H H 8.9 0.011 1 108 21 21 ASN C C 175.02 0 1 109 21 21 ASN CA C 54.495 0.079 1 110 21 21 ASN CB C 38.016 0.035 1 111 21 21 ASN N N 116.548 0.072 1 112 22 22 GLN H H 8.235 0.005 1 113 22 22 GLN C C 177.732 0 1 114 22 22 GLN CA C 55.444 0 1 115 22 22 GLN CB C 30.231 0 1 116 22 22 GLN N N 116.481 0.026 1 117 23 23 HIS H H 8.311 0.013 1 118 23 23 HIS C C 177.819 0 1 119 23 23 HIS CA C 57.782 0 1 120 23 23 HIS CB C 30.155 0 1 121 23 23 HIS N N 117.918 0.13 1 122 24 24 GLU H H 8.33 0.001 1 123 24 24 GLU C C 173.253 0 1 124 24 24 GLU CA C 53.494 0.054 1 125 24 24 GLU CB C 29.434 0.034 1 126 24 24 GLU N N 115.958 0.09 1 127 25 25 ILE H H 8.824 0.003 1 128 25 25 ILE HD1 H 0.745 . . 129 25 25 ILE C C 174.382 0 1 130 25 25 ILE CA C 58.997 0.028 1 131 25 25 ILE CB C 37.017 0.031 1 132 25 25 ILE CD1 C 11.992 . . 133 25 25 ILE N N 120.339 0.114 1 134 26 26 LEU H H 7.951 0.004 1 135 26 26 LEU HD1 H 0.549 . . 136 26 26 LEU HD2 H -0.417 . . 137 26 26 LEU C C 175.606 0 1 138 26 26 LEU CA C 52.345 0.042 1 139 26 26 LEU CB C 42.849 0.04 1 140 26 26 LEU CD1 C 27.024 . . 141 26 26 LEU CD2 C 20.967 . . 142 26 26 LEU N N 127.304 0.04 1 143 27 27 ILE H H 7.966 0.006 1 144 27 27 ILE HD1 H 0.801 . . 145 27 27 ILE C C 177.706 0 1 146 27 27 ILE CA C 59.097 0.081 1 147 27 27 ILE CB C 36.404 0.085 1 148 27 27 ILE CD1 C 10.879 . . 149 27 27 ILE N N 122.082 0.06 1 150 28 28 GLY H H 8.943 0.003 1 151 28 28 GLY C C 174.202 0 1 152 28 28 GLY CA C 43.725 0.057 1 153 28 28 GLY N N 116.365 0.064 1 154 29 29 HIS H H 8.352 0.012 1 155 29 29 HIS C C 174.88 0 1 156 29 29 HIS CA C 55.021 0.063 1 157 29 29 HIS CB C 29.321 0.073 1 158 29 29 HIS N N 117.267 0.056 1 159 30 30 CYS H H 8.648 0.003 1 160 30 30 CYS C C 177.533 0 1 161 30 30 CYS CA C 59.479 0.052 1 162 30 30 CYS CB C 28.909 0.058 1 163 30 30 CYS N N 125.669 0.04 1 164 31 31 THR H H 8.418 0.004 1 165 31 31 THR C C 175.343 0 1 166 31 31 THR CA C 60.81 0 1 167 31 31 THR CB C 68.464 0.2 1 168 31 31 THR N N 120.514 0.041 1 169 32 32 SER H H 8.924 0.004 1 170 32 32 SER C C 175.502 0 1 171 32 32 SER CA C 59.427 0.085 1 172 32 32 SER CB C 62.771 0.056 1 173 32 32 SER N N 122.449 0.057 1 174 33 33 GLU H H 8.804 0.003 1 175 33 33 GLU C C 176.261 0 1 176 33 33 GLU CA C 57.27 0.036 1 177 33 33 GLU CB C 28.625 0.16 1 178 33 33 GLU N N 122.725 0.095 1 179 34 34 VAL H H 7.315 0.004 1 180 34 34 VAL HG1 H 0.859 . . 181 34 34 VAL HG2 H 0.889 . . 182 34 34 VAL C C 175.2 0 1 183 34 34 VAL CA C 61.008 0.008 1 184 34 34 VAL CB C 32.342 0.026 1 185 34 34 VAL CG1 C 21.102 . . 186 34 34 VAL CG2 C 20.549 . . 187 34 34 VAL N N 117.084 0.063 1 188 35 35 ALA H H 8.358 0.003 1 189 35 35 ALA C C 176.094 0 1 190 35 35 ALA CA C 52.004 0.024 1 191 35 35 ALA CB C 16.793 0.084 1 192 35 35 ALA N N 128.477 0.044 1 193 36 36 LEU H H 8.121 0.005 1 194 36 36 LEU HD1 H 0.820 . . 195 36 36 LEU C C 177.78 0 1 196 36 36 LEU CA C 53.132 0.014 1 197 36 36 LEU CB C 43.334 0.128 1 198 36 36 LEU CD1 C 27.072 . . 199 36 36 LEU N N 123.292 0.044 1 200 37 37 THR H H 8.542 0.006 1 201 37 37 THR C C 175.582 0 1 202 37 37 THR CA C 60.735 0.038 1 203 37 37 THR CB C 70.462 0.012 1 204 37 37 THR N N 111.278 0.213 1 205 38 38 ASN H H 9.305 0.006 1 206 38 38 ASN C C 177.368 0 1 207 38 38 ASN CA C 58.253 0.06 1 208 38 38 ASN CB C 39.163 0.1 1 209 38 38 ASN N N 119.798 0.063 1 210 39 39 THR H H 8.333 0.003 1 211 39 39 THR C C 176.056 0 1 212 39 39 THR CA C 66.47 0.116 1 213 39 39 THR CB C 68.4 0.238 1 214 39 39 THR N N 114.28 0.091 1 215 40 40 GLN H H 7.677 0.007 1 216 40 40 GLN C C 177.926 0 1 217 40 40 GLN CA C 59.678 0 1 218 40 40 GLN CB C 28.609 0 1 219 40 40 GLN N N 119.004 0.084 1 220 41 41 GLU H H 8.491 0.003 1 221 41 41 GLU CA C 60.009 0 1 222 41 41 GLU CB C 28.181 0 1 223 41 41 GLU N N 118.551 0.055 1 224 42 42 HIS H H 9.064 0.002 1 225 42 42 HIS C C 177.515 0 1 226 42 42 HIS CA C 57.067 0.03 1 227 42 42 HIS CB C 31.568 0 1 228 42 42 HIS N N 125.043 0.047 1 229 43 43 ILE H H 8.159 0.005 1 230 43 43 ILE HD1 H 0.614 . . 231 43 43 ILE C C 176.41 0 1 232 43 43 ILE CA C 66.213 0.11 1 233 43 43 ILE CB C 37.224 0.352 1 234 43 43 ILE CD1 C 14.093 . . 235 43 43 ILE N N 118.42 0.166 1 236 44 44 LEU H H 7.45 0.011 1 237 44 44 LEU HD1 H 0.398 . . 238 44 44 LEU HD2 H -0.226 . . 239 44 44 LEU C C 178.373 0 1 240 44 44 LEU CA C 57.486 0.107 1 241 44 44 LEU CB C 39.748 0.134 1 242 44 44 LEU CD1 C 25.620 . . 243 44 44 LEU CD2 C 19.614 . . 244 44 44 LEU N N 116.803 0.116 1 245 45 45 MET H H 7.716 0.007 1 246 45 45 MET C C 179.512 0 1 247 45 45 MET CA C 55.613 0 1 248 45 45 MET CB C 37.566 0.153 1 249 45 45 MET N N 114.593 0.143 1 250 46 46 LEU H H 8.36 0.004 1 251 46 46 LEU HD2 H 0.783 . . 252 46 46 LEU C C 179.791 0 1 253 46 46 LEU CA C 57.822 0.029 1 254 46 46 LEU CB C 40.785 0.227 1 255 46 46 LEU CD2 C 22.205 . . 256 46 46 LEU N N 120.207 0.071 1 257 47 47 LEU H H 8.272 0.003 1 258 47 47 LEU HD2 H 1.210 . . 259 47 47 LEU C C 178.42 0 1 260 47 47 LEU CA C 55.436 0.032 1 261 47 47 LEU CB C 41.149 0.045 1 262 47 47 LEU CD2 C 23.413 . . 263 47 47 LEU N N 117.019 0.142 1 264 48 48 SER H H 7.937 0.004 1 265 48 48 SER C C 175.089 0 1 266 48 48 SER CA C 60.252 0.016 1 267 48 48 SER CB C 62.4 0.174 1 268 48 48 SER N N 114.485 0.094 1 269 49 49 GLU H H 7.43 0.005 1 270 49 49 GLU C C 176.239 0 1 271 49 49 GLU CA C 56.827 0.023 1 272 49 49 GLU CB C 31.057 0.103 1 273 49 49 GLU N N 119.535 0.097 1 274 50 50 GLU H H 7.97 0.009 1 275 50 50 GLU C C 173.654 0 1 276 50 50 GLU CA C 55.002 0.035 1 277 50 50 GLU CB C 33.066 0.017 1 278 50 50 GLU N N 118.031 0.193 1 279 51 51 SER H H 8.307 0.002 1 280 51 51 SER C C 174.329 0 1 281 51 51 SER CA C 57.275 0.044 1 282 51 51 SER CB C 62.035 0.098 1 283 51 51 SER N N 116.015 0.03 1 284 52 52 LEU H H 6.865 0.002 1 285 52 52 LEU HD1 H 0.737 . . 286 52 52 LEU HD2 H 0.814 . . 287 52 52 LEU C C 176.544 0 1 288 52 52 LEU CA C 53.278 0.027 1 289 52 52 LEU CB C 45.469 0.058 1 290 52 52 LEU CD1 C 26.410 . . 291 52 52 LEU CD2 C 23.307 . . 292 52 52 LEU N N 123.701 0.032 1 293 53 53 THR H H 8.224 0.003 1 294 53 53 THR C C 175.736 0 1 295 53 53 THR CA C 59.823 0.005 1 296 53 53 THR CB C 71.144 0.049 1 297 53 53 THR N N 110.104 0.05 1 298 54 54 ASN H H 9.18 0.006 1 299 54 54 ASN C C 177.663 0 1 300 54 54 ASN CA C 57.02 0.118 1 301 54 54 ASN CB C 37.018 0.077 1 302 54 54 ASN N N 119.157 0.057 1 303 55 55 SER H H 8.34 0.007 1 304 55 55 SER C C 177.035 0 1 305 55 55 SER CA C 60.986 0.046 1 306 55 55 SER CB C 61.828 0.065 1 307 55 55 SER N N 113.324 0.034 1 308 56 56 GLU H H 7.661 0.007 1 309 56 56 GLU C C 179.31 0 1 310 56 56 GLU CA C 58.236 0.025 1 311 56 56 GLU CB C 29.386 0.071 1 312 56 56 GLU N N 123.48 0.055 1 313 57 57 LEU H H 8.562 0.006 1 314 57 57 LEU HD2 H 0.800 . . 315 57 57 LEU C C 177.907 0 1 316 57 57 LEU CA C 58.134 0.031 1 317 57 57 LEU CB C 41.752 0.112 1 318 57 57 LEU CD2 C 25.597 . . 319 57 57 LEU N N 120.212 0.047 1 320 58 58 ALA H H 8.008 0.003 1 321 58 58 ALA C C 179.446 0 1 322 58 58 ALA CA C 55.298 0.017 1 323 58 58 ALA CB C 16.451 0.055 1 324 58 58 ALA N N 119.611 0.046 1 325 59 59 ARG H H 7.514 0.004 1 326 59 59 ARG C C 179.611 0 1 327 59 59 ARG CA C 58.418 0.16 1 328 59 59 ARG CB C 29.503 0.101 1 329 59 59 ARG N N 116.256 0.073 1 330 60 60 ARG H H 8.169 0.005 1 331 60 60 ARG C C 178.302 0 1 332 60 60 ARG CA C 57.632 0.013 1 333 60 60 ARG CB C 29.32 0 1 334 60 60 ARG N N 117.502 0.154 1 335 61 61 LEU H H 7.936 0.002 1 336 61 61 LEU HD1 H 0.675 . . 337 61 61 LEU HD2 H 0.704 . . 338 61 61 LEU C C 176.147 0 1 339 61 61 LEU CA C 54.837 0.054 1 340 61 61 LEU CB C 42.981 0.069 1 341 61 61 LEU CD1 C 25.590 . . 342 61 61 LEU CD2 C 23.963 . . 343 61 61 LEU N N 116.934 0.104 1 344 62 62 ASN H H 7.974 0.01 1 345 62 62 ASN C C 174.303 0 1 346 62 62 ASN CA C 54.26 0.09 1 347 62 62 ASN CB C 37.239 0.193 1 348 62 62 ASN N N 116.63 0.155 1 349 63 63 VAL H H 7.674 0.004 1 350 63 63 VAL HG1 H 0.630 . . 351 63 63 VAL HG2 H 0.656 . . 352 63 63 VAL C C 174.597 0 1 353 63 63 VAL CA C 58.496 0.044 1 354 63 63 VAL CB C 34.529 0.015 1 355 63 63 VAL CG1 C 20.851 . . 356 63 63 VAL CG2 C 19.141 . . 357 63 63 VAL N N 109.414 0.073 1 358 64 64 SER H H 8.24 0.005 1 359 64 64 SER C C 175.433 0 1 360 64 64 SER CA C 57.27 0.002 1 361 64 64 SER CB C 64.191 0.026 1 362 64 64 SER N N 114.9 0.23 1 363 65 65 GLN H H 8.943 0.005 1 364 65 65 GLN CA C 59.449 0 1 365 65 65 GLN CB C 27.623 0 1 366 65 65 GLN N N 120.578 0.072 1 367 66 66 ALA C C 180.094 0 1 368 66 66 ALA CA C 54.973 0 1 369 66 66 ALA CB C 17.343 0.043 1 370 67 67 ALA H H 7.902 0.006 1 371 67 67 ALA C C 181.651 0 1 372 67 67 ALA CA C 54.594 0.054 1 373 67 67 ALA CB C 16.828 0.062 1 374 67 67 ALA N N 121.999 0.078 1 375 68 68 VAL H H 7.866 0.011 1 376 68 68 VAL HG1 H 0.558 . . 377 68 68 VAL HG2 H 0.814 . . 378 68 68 VAL C C 177.034 0 1 379 68 68 VAL CA C 66.531 0.086 1 380 68 68 VAL CB C 30.505 0.108 1 381 68 68 VAL CG1 C 21.270 . . 382 68 68 VAL CG2 C 23.915 . . 383 68 68 VAL N N 119.848 0.08 1 384 69 69 THR H H 8.524 0.005 1 385 69 69 THR C C 176.319 0 1 386 69 69 THR CA C 66.75 0.117 1 387 69 69 THR CB C 68.04 0.063 1 388 69 69 THR N N 117.656 0.124 1 389 70 70 LYS H H 7.691 0.002 1 390 70 70 LYS C C 178.8 0 1 391 70 70 LYS CA C 59.444 0.017 1 392 70 70 LYS CB C 31.614 0.091 1 393 70 70 LYS N N 120.453 0.098 1 394 71 71 ALA H H 7.628 0.003 1 395 71 71 ALA C C 180.35 0 1 396 71 71 ALA CA C 54.693 0.045 1 397 71 71 ALA CB C 17.668 0.06 1 398 71 71 ALA N N 121.923 0.084 1 399 72 72 ILE H H 8.733 0.002 1 400 72 72 ILE HD1 H 0.286 . . 401 72 72 ILE C C 177.545 0 1 402 72 72 ILE CA C 63.89 0.024 1 403 72 72 ILE CB C 35.983 0.072 1 404 72 72 ILE CD1 C 11.614 . . 405 72 72 ILE N N 118.882 0.09 1 406 73 73 LYS H H 8.184 0.005 1 407 73 73 LYS C C 180.114 0 1 408 73 73 LYS CA C 59.864 0.055 1 409 73 73 LYS CB C 31.118 0.083 1 410 73 73 LYS N N 119.217 0.042 1 411 74 74 SER H H 7.621 0.006 1 412 74 74 SER C C 175.704 0 1 413 74 74 SER CA C 61.362 0.181 1 414 74 74 SER CB C 61.911 0.003 1 415 74 74 SER N N 114.008 0.061 1 416 75 75 LEU H H 7.831 0.007 1 417 75 75 LEU HD1 H 0.736 . . 418 75 75 LEU C C 179.531 0 1 419 75 75 LEU CA C 57.456 0.071 1 420 75 75 LEU CB C 41.449 0.174 1 421 75 75 LEU CD1 C 23.222 . . 422 75 75 LEU N N 121.6 0.064 1 423 76 76 VAL H H 8.688 0.003 1 424 76 76 VAL HG1 H 1.027 . . 425 76 76 VAL HG2 H 0.929 . . 426 76 76 VAL C C 180.477 0 1 427 76 76 VAL CA C 65.86 0.023 1 428 76 76 VAL CB C 31.339 0.017 1 429 76 76 VAL CG1 C 20.865 . . 430 76 76 VAL CG2 C 22.152 . . 431 76 76 VAL N N 121.542 0.103 1 432 77 77 LYS H H 7.914 0.007 1 433 77 77 LYS C C 178.439 0 1 434 77 77 LYS CA C 59.185 0.059 1 435 77 77 LYS CB C 31.271 0.142 1 436 77 77 LYS N N 122.878 0.064 1 437 78 78 GLU H H 7.774 0.007 1 438 78 78 GLU C C 176.356 0 1 439 78 78 GLU CA C 55.379 0.096 1 440 78 78 GLU CB C 29.035 0 1 441 78 78 GLU N N 114.405 0.079 1 442 79 79 GLY H H 7.944 0.006 1 443 79 79 GLY C C 175.947 0 1 444 79 79 GLY CA C 45.792 0.146 1 445 79 79 GLY N N 105.946 0.072 1 446 80 80 MET H H 8.29 0.015 1 447 80 80 MET C C 174.335 0 1 448 80 80 MET CA C 55.111 0.1 1 449 80 80 MET CB C 33.295 0.137 1 450 80 80 MET N N 115.856 0.146 1 451 81 81 LEU H H 6.769 0.003 1 452 81 81 LEU HD2 H 0.759 . . 453 81 81 LEU C C 175.368 0 1 454 81 81 LEU CA C 52.171 0.039 1 455 81 81 LEU CB C 47.258 0.093 1 456 81 81 LEU CD2 C 24.965 . . 457 81 81 LEU N N 113.504 0.038 1 458 82 82 GLU H H 9.093 0.002 1 459 82 82 GLU C C 175.361 0 1 460 82 82 GLU CA C 53.845 0.033 1 461 82 82 GLU CB C 32.231 0.157 1 462 82 82 GLU N N 119.212 0.075 1 463 83 83 THR H H 8.469 0.004 1 464 83 83 THR C C 174.641 0 1 465 83 83 THR CA C 60.733 0.029 1 466 83 83 THR CB C 69.683 0.044 1 467 83 83 THR N N 113.731 0.043 1 468 84 84 SER H H 8.487 0.004 1 469 84 84 SER C C 174.148 0 1 470 84 84 SER CA C 57.222 0.024 1 471 84 84 SER CB C 63.86 0.187 1 472 84 84 SER N N 117.573 0.049 1 473 85 85 LYS H H 8.425 0.004 1 474 85 85 LYS C C 176.619 0 1 475 85 85 LYS CA C 55.74 0.009 1 476 85 85 LYS CB C 32.494 0.057 1 477 85 85 LYS N N 122.826 0.054 1 478 86 86 ASP H H 8.362 0.004 1 479 86 86 ASP C C 176.44 0 1 480 86 86 ASP CA C 54.374 0.008 1 481 86 86 ASP CB C 41.519 0.082 1 482 86 86 ASP N N 121.596 0.056 1 483 87 87 SER H H 8.111 0.003 1 484 87 87 SER C C 175.031 0 1 485 87 87 SER CA C 59.108 0.045 1 486 87 87 SER CB C 62.959 0.027 1 487 87 87 SER N N 117.137 0.033 1 488 88 88 LYS H H 8.382 0.003 1 489 88 88 LYS C C 176.536 0 1 490 88 88 LYS CA C 56.874 0.01 1 491 88 88 LYS CB C 31.806 0.084 1 492 88 88 LYS N N 122.033 0.046 1 493 89 89 ASP H H 8.078 0.005 1 494 89 89 ASP C C 175.43 0 1 495 89 89 ASP CA C 53.447 0.003 1 496 89 89 ASP CB C 41.019 0.043 1 497 89 89 ASP N N 119.15 0.061 1 498 90 90 ALA H H 8.245 0.003 1 499 90 90 ALA C C 177.579 0 1 500 90 90 ALA CA C 53.083 0.056 1 501 90 90 ALA CB C 18.211 0.065 1 502 90 90 ALA N N 124.835 0.025 1 503 91 91 ARG H H 8.263 0.004 1 504 91 91 ARG C C 176.744 0 1 505 91 91 ARG CA C 56.648 0.01 1 506 91 91 ARG CB C 29.719 0.094 1 507 91 91 ARG N N 115.89 0.038 1 508 92 92 VAL H H 7.751 0.003 1 509 92 92 VAL HG1 H 0.663 . . 510 92 92 VAL HG2 H 0.806 . . 511 92 92 VAL C C 173.897 0 1 512 92 92 VAL CA C 61.829 0.005 1 513 92 92 VAL CB C 31.833 0.117 1 514 92 92 VAL CG1 C 21.327 . . 515 92 92 VAL CG2 C 20.590 . . 516 92 92 VAL N N 119.816 0.04 1 517 93 93 ILE H H 7.635 0.003 1 518 93 93 ILE HD1 H 0.717 . . 519 93 93 ILE C C 174.712 0 1 520 93 93 ILE CA C 59.484 0.007 1 521 93 93 ILE CB C 38.647 0.032 1 522 93 93 ILE CD1 C 12.391 . . 523 93 93 ILE N N 124.947 0.048 1 524 94 94 PHE H H 8.248 0.004 1 525 94 94 PHE C C 174.362 0 1 526 94 94 PHE CA C 55.741 0.001 1 527 94 94 PHE CB C 40.471 0.051 1 528 94 94 PHE N N 123.803 0.067 1 529 95 95 TYR H H 8.53 0.004 1 530 95 95 TYR C C 174.912 0 1 531 95 95 TYR CA C 57.355 0.046 1 532 95 95 TYR CB C 41.055 0.159 1 533 95 95 TYR N N 118.778 0.032 1 534 96 96 GLN H H 8.875 0.005 1 535 96 96 GLN C C 174.688 0 1 536 96 96 GLN CA C 53.045 0.04 1 537 96 96 GLN CB C 31.823 0.067 1 538 96 96 GLN N N 117.97 0.058 1 539 97 97 LEU H H 8.59 0.005 1 540 97 97 LEU HD1 H 0.836 . . 541 97 97 LEU HD2 H 0.826 . . 542 97 97 LEU C C 178.365 0 1 543 97 97 LEU CA C 56.576 0.058 1 544 97 97 LEU CB C 41.45 0.147 1 545 97 97 LEU CD1 C 24.777 . . 546 97 97 LEU CD2 C 25.411 . . 547 97 97 LEU N N 122.633 0.043 1 548 98 98 THR H H 7.272 0.003 1 549 98 98 THR C C 176.142 0 1 550 98 98 THR CA C 59.49 0.023 1 551 98 98 THR CB C 70.332 0.02 1 552 98 98 THR N N 110.318 0.055 1 553 99 99 ASP H H 8.777 0.006 1 554 99 99 ASP C C 179.143 0 1 555 99 99 ASP CA C 57.414 0.005 1 556 99 99 ASP CB C 39.544 0.04 1 557 99 99 ASP N N 118.898 0.092 1 558 100 100 LEU H H 7.713 0.003 1 559 100 100 LEU HD1 H 0.963 . . 560 100 100 LEU HD2 H 0.907 . . 561 100 100 LEU C C 177.093 0 1 562 100 100 LEU CA C 56.557 0.002 1 563 100 100 LEU CB C 41.845 0.119 1 564 100 100 LEU CD1 C 23.959 . . 565 100 100 LEU CD2 C 24.103 . . 566 100 100 LEU N N 118.829 0.049 1 567 101 101 ALA H H 7.111 0.004 1 568 101 101 ALA C C 179.919 0 1 569 101 101 ALA CA C 52.444 0.001 1 570 101 101 ALA CB C 22.351 0.105 1 571 101 101 ALA N N 116.002 0.062 1 572 102 102 ARG H H 7.468 0.003 1 573 102 102 ARG CA C 61.715 0 1 574 102 102 ARG CB C 26.428 0 1 575 102 102 ARG N N 118.238 0.054 1 576 103 103 PRO C C 179.165 0 1 577 103 103 PRO CA C 64.842 0 1 578 103 103 PRO CB C 30.244 0 1 579 104 104 ILE H H 7.043 0.004 1 580 104 104 ILE HD1 H 0.959 . . 581 104 104 ILE C C 176.106 0 1 582 104 104 ILE CA C 63.757 0 1 583 104 104 ILE CB C 37.056 0 1 584 104 104 ILE CD1 C 13.940 . . 585 104 104 ILE N N 119.6 0.103 1 586 105 105 ALA H H 8.223 0.006 1 587 105 105 ALA C C 179.468 0 1 588 105 105 ALA CA C 54.683 0 1 589 105 105 ALA CB C 17.762 0 1 590 105 105 ALA N N 118.947 0.072 1 591 106 106 GLU H H 8.071 0.008 1 592 106 106 GLU C C 177.88 0 1 593 106 106 GLU CA C 55.959 0.017 1 594 106 106 GLU CB C 27.349 0.068 1 595 106 106 GLU N N 120.195 0.146 1 596 107 107 GLU H H 8.45 0.007 1 597 107 107 GLU C C 179.164 0 1 598 107 107 GLU CB C 28.655 0 1 599 107 107 GLU N N 122.087 0.112 1 600 108 108 HIS H H 8.913 0.001 1 601 108 108 HIS C C 178.676 0 1 602 108 108 HIS CA C 59.911 0.012 1 603 108 108 HIS CB C 27.915 0 1 604 108 108 HIS N N 120.899 0.049 1 605 109 109 HIS H H 8.988 0.005 1 606 109 109 HIS C C 181.465 0 1 607 109 109 HIS CA C 58.814 0 1 608 109 109 HIS CB C 29.076 0 1 609 109 109 HIS N N 118.333 0.189 1 610 110 110 HIS H H 8.304 0.006 1 611 110 110 HIS C C 178.212 0 1 612 110 110 HIS CA C 55.847 0 1 613 110 110 HIS CB C 27.957 0.11 1 614 110 110 HIS N N 121.634 0.043 1 615 111 111 HIS H H 8.991 0.012 1 616 111 111 HIS C C 176.139 0 1 617 111 111 HIS CA C 58.234 0 1 618 111 111 HIS CB C 27.753 0 1 619 111 111 HIS N N 120.121 0.087 1 620 112 112 HIS H H 8.672 0.011 1 621 112 112 HIS C C 172.109 0 1 622 112 112 HIS CA C 56.475 0.033 1 623 112 112 HIS CB C 28.05 0.024 1 624 112 112 HIS N N 115.076 0.134 1 625 113 113 GLU H H 7.442 0.007 1 626 113 113 GLU C C 175.178 0 1 627 113 113 GLU CA C 53.514 0 1 628 113 113 GLU CB C 29.743 0 1 629 113 113 GLU N N 111.125 0.124 1 630 114 114 HIS H H 8.458 0.001 1 631 114 114 HIS C C 179.103 0 1 632 114 114 HIS CA C 57.526 0.056 1 633 114 114 HIS CB C 39.385 0 1 634 114 114 HIS N N 118.82 0.002 1 635 115 115 THR H H 7.767 0.009 1 636 115 115 THR C C 178.853 0 1 637 115 115 THR CA C 65.971 0 1 638 115 115 THR CB C 68.263 0 1 639 115 115 THR N N 113.553 0.04 1 640 116 116 LEU H H 7.712 0.003 1 641 116 116 LEU HD1 H 0.851 . . 642 116 116 LEU HD2 H 0.773 . . 643 116 116 LEU CA C 57.378 0 1 644 116 116 LEU CB C 40.763 0 1 645 116 116 LEU CD1 C 24.149 . . 646 116 116 LEU CD2 C 26.329 . . 647 116 116 LEU N N 120.82 0.063 1 648 117 117 LEU HD2 H 0.730 . . 649 117 117 LEU C C 179.97 0 1 650 117 117 LEU CA C 57.18 0 1 651 117 117 LEU CB C 40.357 0.034 1 652 117 117 LEU CD2 C 25.149 . . 653 118 118 THR H H 7.631 0.005 1 654 118 118 THR C C 176.482 0 1 655 118 118 THR CA C 66.784 0.045 1 656 118 118 THR CB C 70.438 0 1 657 118 118 THR N N 118.601 0.082 1 658 119 119 TYR H H 7.59 0.003 1 659 119 119 TYR C C 178.578 0 1 660 119 119 TYR CA C 57.674 0 1 661 119 119 TYR CB C 35.204 0 1 662 119 119 TYR N N 121.678 0.178 1 663 120 120 GLU H H 8.529 0.01 1 664 120 120 GLU C C 177.688 0 1 665 120 120 GLU CA C 59.493 0 1 666 120 120 GLU CB C 28.416 0 1 667 120 120 GLU N N 120.971 0.022 1 668 121 121 GLN H H 7.832 0.005 1 669 121 121 GLN C C 178.348 0 1 670 121 121 GLN CA C 58.747 0.166 1 671 121 121 GLN CB C 28.287 0.086 1 672 121 121 GLN N N 120.578 0.059 1 673 122 122 VAL H H 8.072 0.006 1 674 122 122 VAL HG1 H 1.011 . . 675 122 122 VAL HG2 H 1.131 . . 676 122 122 VAL C C 178.013 0 1 677 122 122 VAL CA C 66.019 0.019 1 678 122 122 VAL CB C 30.745 0.112 1 679 122 122 VAL CG1 C 21.460 . . 680 122 122 VAL CG2 C 22.799 . . 681 122 122 VAL N N 120.092 0.106 1 682 123 123 ALA H H 8.433 0.009 1 683 123 123 ALA C C 178.634 0 1 684 123 123 ALA CA C 55.475 0.038 1 685 123 123 ALA CB C 17.943 0.017 1 686 123 123 ALA N N 119.717 0.074 1 687 124 124 THR H H 7.992 0.005 1 688 124 124 THR C C 175.287 0 1 689 124 124 THR CA C 63.86 0.025 1 690 124 124 THR CB C 68.81 0.097 1 691 124 124 THR N N 105.479 0.112 1 692 125 125 GLN H H 7.593 0.005 1 693 125 125 GLN C C 174.368 0 1 694 125 125 GLN CA C 56.246 0.005 1 695 125 125 GLN CB C 27.104 0.009 1 696 125 125 GLN N N 118.956 0.078 1 697 126 126 PHE H H 7.844 0.005 1 698 126 126 PHE CA C 56.794 0.058 1 699 126 126 PHE CB C 39.779 0 1 700 126 126 PHE N N 119.003 0.038 1 701 127 127 THR H H 9.555 0.003 1 702 127 127 THR CA C 60.676 0 1 703 127 127 THR CB C 67.285 0 1 704 127 127 THR N N 116.537 0.058 1 705 128 128 PRO C C 177.686 1.769 1 706 128 128 PRO CA C 66.457 0 1 707 129 129 ASN H H 8.562 0.005 1 708 129 129 ASN C C 178.694 0 1 709 129 129 ASN CA C 56.033 0.048 1 710 129 129 ASN CB C 37.767 0.013 1 711 129 129 ASN N N 114.971 0.07 1 712 130 130 GLU H H 7.87 0.004 1 713 130 130 GLU C C 179.111 0 1 714 130 130 GLU CA C 59.064 0.029 1 715 130 130 GLU CB C 29.782 0.045 1 716 130 130 GLU N N 121.714 0.045 1 717 131 131 GLN H H 9.073 0.003 1 718 131 131 GLN C C 177.901 0 1 719 131 131 GLN CA C 59.311 0.025 1 720 131 131 GLN CB C 27.224 0.01 1 721 131 131 GLN N N 117.61 0.074 1 722 132 132 LYS H H 7.378 0.002 1 723 132 132 LYS C C 179.572 0 1 724 132 132 LYS CA C 58.985 0.008 1 725 132 132 LYS CB C 31.203 0 1 726 132 132 LYS N N 117.4 0.096 1 727 133 133 VAL H H 7.282 0.003 1 728 133 133 VAL HG1 H 0.780 . . 729 133 133 VAL HG2 H 1.236 . . 730 133 133 VAL C C 177.417 0 1 731 133 133 VAL CA C 66.338 0.179 1 732 133 133 VAL CB C 31.113 0 1 733 133 133 VAL CG1 C 21.576 . . 734 133 133 VAL CG2 C 22.938 . . 735 133 133 VAL N N 120.957 0.049 1 736 134 134 ILE H H 7.664 0.008 1 737 134 134 ILE HD1 H -0.437 . . 738 134 134 ILE C C 177.435 0 1 739 134 134 ILE CA C 64.781 0.034 1 740 134 134 ILE CB C 35.98 0.126 1 741 134 134 ILE CD1 C 12.130 . . 742 134 134 ILE N N 118.903 0.126 1 743 135 135 GLN H H 8.346 0.007 1 744 135 135 GLN C C 178.533 0 1 745 135 135 GLN CA C 59.628 0 1 746 135 135 GLN CB C 28.88 0.151 1 747 135 135 GLN N N 118.292 0.179 1 748 136 136 ARG H H 8.131 0.005 1 749 136 136 ARG C C 178.653 0 1 750 136 136 ARG CA C 60.213 0 1 751 136 136 ARG CB C 26.899 0 1 752 136 136 ARG N N 122.91 0.016 1 753 137 137 PHE H H 7.934 0.003 1 754 137 137 PHE C C 179.832 0 1 755 137 137 PHE CA C 59.328 0.068 1 756 137 137 PHE CB C 29.997 0.085 1 757 137 137 PHE N N 119.817 0.047 1 758 138 138 LEU H H 8.46 0.006 1 759 138 138 LEU CA C 56.586 0.075 1 760 138 138 LEU CB C 39.7 0.024 1 761 138 138 LEU N N 122.346 0.176 1 762 139 139 THR H H 7.799 0.01 1 763 139 139 THR C C 176.723 0 1 764 139 139 THR CA C 65.92 0.085 1 765 139 139 THR CB C 68.284 0.068 1 766 139 139 THR N N 119.285 0.123 1 767 140 140 ALA H H 8.121 0.005 1 768 140 140 ALA C C 180.112 0 1 769 140 140 ALA CA C 54.293 0.068 1 770 140 140 ALA CB C 17.804 0.039 1 771 140 140 ALA N N 124.623 0.051 1 772 141 141 LEU H H 8.401 0.005 1 773 141 141 LEU HD1 H 0.883 . . 774 141 141 LEU HD2 H 0.702 . . 775 141 141 LEU C C 178.769 0 1 776 141 141 LEU CA C 57.379 0 1 777 141 141 LEU CB C 40.57 0 1 778 141 141 LEU CD1 C 24.579 . . 779 141 141 LEU CD2 C 27.187 . . 780 141 141 LEU N N 117.383 0.111 1 781 142 142 VAL H H 7.814 0 1 782 142 142 VAL HG1 H 0.354 . . 783 142 142 VAL HG2 H 0.931 . . 784 142 142 VAL C C 177.564 0 1 785 142 142 VAL CA C 66.213 0.076 1 786 142 142 VAL CB C 30.612 0.071 1 787 142 142 VAL CG1 C 22.490 . . 788 142 142 VAL CG2 C 22.803 . . 789 142 142 VAL N N 118.53 0.036 1 790 143 143 GLY H H 7.5 0.005 1 791 143 143 GLY C C 175.098 0 1 792 143 143 GLY CA C 46.065 0.062 1 793 143 143 GLY N N 104.777 0.116 1 794 144 144 GLU H H 7.414 0.005 1 795 144 144 GLU C C 177.46 0 1 796 144 144 GLU CA C 55.377 0.013 1 797 144 144 GLU CB C 29.186 0.095 1 798 144 144 GLU N N 115.41 0.169 1 799 145 145 ILE H H 7.379 0.009 1 800 145 145 ILE HD1 H 0.728 . . 801 145 145 ILE C C 174.262 0 1 802 145 145 ILE CA C 62.227 0.033 1 803 145 145 ILE CB C 37.488 0.048 1 804 145 145 ILE CD1 C 13.750 . . 805 145 145 ILE N N 115.906 0.043 1 806 146 146 LYS H H 7.337 0.006 1 807 146 146 LYS CA C 57.232 0 1 808 146 146 LYS CB C 32.702 0 1 809 146 146 LYS N N 125.393 0.062 1 stop_ save_