data_18413 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Apo-AdcR ; _BMRB_accession_number 18413 _BMRB_flat_file_name bmr18413.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 apo-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" 176 "13C chemical shifts" 434 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2014-02-24 update BMRB 'update entry citation' 2012-08-23 update author 'update chemical shifts' 2012-05-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18414 'AdcR [Zn(II)-form]' stop_ save_ ############################# # Citation for this entry # ############################# save_apo-AdcR _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and sterospecific methyl side chain resonance assignments of the homodimeric zinc sensor AdcR (32kDa) 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_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 'AdcR 1' $AdcR 'AdcR 2' $AdcR 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 18414 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_ #################### # 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 'AdcR 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 3 3 GLN C C 176.301 0 1 2 3 3 GLN CA C 56.412 0.006 1 3 4 4 LEU H H 8.178 0.002 1 4 4 4 LEU HD2 H 0.788 . . 5 4 4 LEU C C 177.479 0 1 6 4 4 LEU CA C 56.94 0.065 1 7 4 4 LEU CB C 41.987 0.025 1 8 4 4 LEU CD2 C 22.891 . . 9 4 4 LEU N N 121.247 0.007 1 10 5 5 ALA H H 7.077 0.004 1 11 5 5 ALA C C 179.226 0 1 12 5 5 ALA CA C 52.812 0.107 1 13 5 5 ALA CB C 22.253 0.011 1 14 5 5 ALA N N 117.33 0.111 1 15 6 6 LYS H H 7.663 0.01 1 16 6 6 LYS C C 176.558 0 1 17 6 6 LYS CA C 57.032 0.078 1 18 6 6 LYS N N 119.12 0.045 1 19 7 7 ASP H H 8.008 0.004 1 20 7 7 ASP C C 179.564 0 1 21 7 7 ASP CA C 57.367 0.102 1 22 7 7 ASP CB C 40.134 0 1 23 7 7 ASP N N 119.751 0.02 1 24 8 8 ILE H H 8.658 0.004 1 25 8 8 ILE HD1 H 0.916 . . 26 8 8 ILE C C 176.636 0 1 27 8 8 ILE CA C 65.794 0.028 1 28 8 8 ILE CB C 37.809 0.087 1 29 8 8 ILE CD1 C 14.739 . . 30 8 8 ILE N N 122.188 0.075 1 31 9 9 ASN H H 7.51 0.008 1 32 9 9 ASN C C 176.194 0 1 33 9 9 ASN CA C 57.129 0.045 1 34 9 9 ASN CB C 39.822 0.121 1 35 9 9 ASN N N 117.149 0.068 1 36 10 10 ALA H H 8.189 0.007 1 37 10 10 ALA C C 180.129 0 1 38 10 10 ALA CA C 54.986 0.058 1 39 10 10 ALA CB C 18.15 0.15 1 40 10 10 ALA N N 120.478 0.061 1 41 11 11 PHE H H 8.144 0.005 1 42 11 11 PHE C C 175.898 0 1 43 11 11 PHE CA C 60.522 0.02 1 44 11 11 PHE CB C 39.155 0.011 1 45 11 11 PHE N N 120.093 0.039 1 46 12 12 LEU H H 8.438 0.005 1 47 12 12 LEU HD2 H 0.878 . . 48 12 12 LEU C C 178.908 0 1 49 12 12 LEU CA C 57.617 0.07 1 50 12 12 LEU CB C 40.434 0.105 1 51 12 12 LEU CD2 C 23.289 . . 52 12 12 LEU N N 119.161 0.087 1 53 13 13 ASN H H 7.953 0.005 1 54 13 13 ASN C C 176.767 0 1 55 13 13 ASN CA C 56.131 0.035 1 56 13 13 ASN CB C 37.866 0.089 1 57 13 13 ASN N N 115.541 0.059 1 58 14 14 GLU H H 7.681 0.004 1 59 14 14 GLU C C 178.595 0 1 60 14 14 GLU CA C 59.135 0.064 1 61 14 14 GLU CB C 28.278 0.02 1 62 14 14 GLU N N 120.177 0.107 1 63 15 15 VAL H H 7.887 0.002 1 64 15 15 VAL HG1 H 1.040 . . 65 15 15 VAL HG2 H 1.088 . . 66 15 15 VAL CA C 65.93 0.043 1 67 15 15 VAL CG1 C 20.864 . . 68 15 15 VAL CG2 C 22.252 . . 69 15 15 VAL N N 118.297 0.051 1 70 16 16 ILE H H 7.64 0.007 1 71 16 16 ILE HD1 H 0.773 . . 72 16 16 ILE C C 178.373 0 1 73 16 16 ILE CA C 57.531 0.006 1 74 16 16 ILE CB C 35.711 0.026 1 75 16 16 ILE CD1 C 13.160 . . 76 16 16 ILE N N 122.128 0.046 1 77 17 17 LEU H H 8.295 0.009 1 78 17 17 LEU C C 180.695 0 1 79 17 17 LEU CA C 57.844 0.26 1 80 17 17 LEU CB C 40.212 0 1 81 17 17 LEU N N 121.801 0.058 1 82 18 18 GLN H H 8.356 0.008 1 83 18 18 GLN C C 178.924 0 1 84 18 18 GLN CA C 58.13 0.022 1 85 18 18 GLN CB C 26.856 0.035 1 86 18 18 GLN N N 118.175 0.078 1 87 19 19 ALA H H 7.783 0.004 1 88 19 19 ALA C C 180.743 0 1 89 19 19 ALA CA C 54.698 0.025 1 90 19 19 ALA CB C 17.621 0 1 91 19 19 ALA N N 122.221 0.068 1 92 20 20 GLU H H 7.923 0.004 1 93 20 20 GLU CA C 58.536 0 1 94 20 20 GLU N N 117.291 0.045 1 95 21 21 ASN C C 174.829 0 1 96 21 21 ASN CA C 60.802 0 1 97 21 21 ASN CB C 36.227 0 1 98 22 22 GLN H H 8.35 0.012 1 99 22 22 GLN C C 178.242 0 1 100 22 22 GLN CA C 59.829 0.046 1 101 22 22 GLN CB C 28.363 0 1 102 22 22 GLN N N 119.014 0.133 1 103 23 23 HIS H H 8.225 0.005 1 104 23 23 HIS C C 178.712 0 1 105 23 23 HIS CA C 59.786 0.06 1 106 23 23 HIS CB C 28.829 0.006 1 107 23 23 HIS N N 117.091 0.159 1 108 24 24 GLU H H 7.788 0.004 1 109 24 24 GLU C C 173.764 0 1 110 24 24 GLU CB C 30.412 0 1 111 24 24 GLU N N 120.389 0.048 1 112 25 25 ILE H H 8.044 0 1 113 25 25 ILE HD1 H 0.755 . . 114 25 25 ILE C C 176.119 0 1 115 25 25 ILE CA C 61.264 0.016 1 116 25 25 ILE CB C 38.168 0 1 117 25 25 ILE CD1 C 12.761 . . 118 25 25 ILE N N 121.087 0 1 119 26 26 LEU H H 8.077 0.003 1 120 26 26 LEU HD1 H 0.645 . . 121 26 26 LEU C C 177.092 0 1 122 26 26 LEU CA C 55.065 0.073 1 123 26 26 LEU CB C 41.842 0 1 124 26 26 LEU CD1 C 26.458 . . 125 26 26 LEU N N 124.947 0.049 1 126 27 27 ILE H H 7.977 0.003 1 127 27 27 ILE C C 176.757 0 1 128 27 27 ILE CA C 61.115 0.033 1 129 27 27 ILE CB C 38.133 0.032 1 130 27 27 ILE N N 120.657 0.058 1 131 28 28 GLY H H 8.243 0.003 1 132 28 28 GLY C C 179.803 0 1 133 28 28 GLY CA C 45.251 0.021 1 134 28 28 GLY N N 112.107 0.056 1 135 29 29 HIS H H 8.246 0.007 1 136 29 29 HIS CA C 55.842 0 1 137 29 29 HIS N N 118.804 0.041 1 138 30 30 CYS C C 174.708 0 1 139 30 30 CYS CA C 58.73 0.035 1 140 30 30 CYS CB C 27.91 0 1 141 31 31 THR H H 8.304 0.003 1 142 31 31 THR C C 174.567 0 1 143 31 31 THR CA C 62.304 0.034 1 144 31 31 THR CB C 69.172 0.059 1 145 31 31 THR N N 116.02 0.059 1 146 32 32 SER H H 8.048 0.002 1 147 32 32 SER C C 179.144 0 1 148 32 32 SER CA C 58.219 0.063 1 149 32 32 SER CB C 63.769 0.102 1 150 32 32 SER N N 117.3 0.04 1 151 33 33 GLU H H 8.235 0.005 1 152 33 33 GLU C C 176.037 0 1 153 33 33 GLU CA C 56.404 0.073 1 154 33 33 GLU CB C 29.826 0.039 1 155 33 33 GLU N N 122.592 0.1 1 156 34 34 VAL H H 7.997 0.003 1 157 34 34 VAL HG1 H 0.810 . . 158 34 34 VAL HG2 H 0.865 . . 159 34 34 VAL C C 174.413 0 1 160 34 34 VAL CA C 61.444 0.057 1 161 34 34 VAL CB C 32.784 0.063 1 162 34 34 VAL CG1 C 20.631 . . 163 34 34 VAL CG2 C 20.635 . . 164 34 34 VAL N N 121.579 0.092 1 165 35 35 ALA H H 8.233 0.001 1 166 35 35 ALA C C 174.07 0 1 167 35 35 ALA CA C 51.194 0.126 1 168 35 35 ALA CB C 18.876 0.078 1 169 35 35 ALA N N 129.483 0.064 1 170 36 36 LEU H H 8.218 0.003 1 171 36 36 LEU CA C 53.866 0 1 172 36 36 LEU N N 123.167 0.051 1 173 40 40 GLN H H 7.64 0 1 174 40 40 GLN CA C 59.459 0.085 1 175 40 40 GLN N N 121.4 0 1 176 41 41 GLU H H 8.443 0.007 1 177 41 41 GLU CA C 56.498 0.154 1 178 41 41 GLU CB C 28.355 0.039 1 179 41 41 GLU N N 119.455 0.079 1 180 42 42 HIS H H 8.053 0.004 1 181 42 42 HIS C C 178.166 0 1 182 42 42 HIS CA C 57.893 1.666 1 183 42 42 HIS CB C 29.066 0.019 1 184 42 42 HIS N N 118.59 0.033 1 185 43 43 ILE H H 8.042 0.009 1 186 43 43 ILE HD1 H 0.642 . . 187 43 43 ILE C C 176.817 0 1 188 43 43 ILE CA C 66.215 0.045 1 189 43 43 ILE CB C 37.543 0.095 1 190 43 43 ILE CD1 C 15.512 . . 191 43 43 ILE N N 121.152 0.075 1 192 44 44 LEU H H 7.939 0.004 1 193 44 44 LEU HD1 H 0.427 . . 194 44 44 LEU HD2 H -0.176 . . 195 44 44 LEU C C 178.624 0 1 196 44 44 LEU CA C 58.044 0.052 1 197 44 44 LEU CB C 40.922 0.008 1 198 44 44 LEU CD1 C 25.562 . . 199 44 44 LEU CD2 C 19.743 . . 200 44 44 LEU N N 118.191 0.062 1 201 45 45 MET H H 7.822 0.004 1 202 45 45 MET C C 180.25 0 1 203 45 45 MET CA C 58.926 0.001 1 204 45 45 MET CB C 32.255 0.179 1 205 45 45 MET N N 114.806 0.06 1 206 46 46 LEU H H 8.146 0.007 1 207 46 46 LEU C C 179.808 0 1 208 46 46 LEU CA C 58.064 0.024 1 209 46 46 LEU CB C 41.34 0.091 1 210 46 46 LEU N N 122.168 0.097 1 211 47 47 LEU H H 8.122 0.002 1 212 47 47 LEU HD2 H 1.215 . . 213 47 47 LEU C C 178.565 0 1 214 47 47 LEU CA C 55.165 0.065 1 215 47 47 LEU CB C 41.233 0.075 1 216 47 47 LEU CD2 C 23.717 . . 217 47 47 LEU N N 117.356 0.039 1 218 48 48 SER H H 7.697 0.003 1 219 48 48 SER C C 175.123 0 1 220 48 48 SER CA C 60.826 0.033 1 221 48 48 SER CB C 62.763 0.107 1 222 48 48 SER N N 114.687 0.036 1 223 49 49 GLU H H 7.378 0.005 1 224 49 49 GLU C C 175.956 0 1 225 49 49 GLU CA C 56.859 0.062 1 226 49 49 GLU CB C 30.989 0.038 1 227 49 49 GLU N N 119.331 0.058 1 228 50 50 GLU H H 7.709 0.001 1 229 50 50 GLU C C 173.141 0 1 230 50 50 GLU CA C 55.122 0.083 1 231 50 50 GLU CB C 32.826 0.068 1 232 50 50 GLU N N 118.075 0.036 1 233 51 51 SER H H 8.142 0.002 1 234 51 51 SER C C 174.425 0 1 235 51 51 SER CA C 57.933 0.063 1 236 51 51 SER CB C 63.202 0.129 1 237 51 51 SER N N 115.773 0.05 1 238 52 52 LEU H H 6.906 0.005 1 239 52 52 LEU HD1 H 0.742 . . 240 52 52 LEU HD2 H 0.843 . . 241 52 52 LEU C C 176.568 0 1 242 52 52 LEU CA C 53.539 0.076 1 243 52 52 LEU CB C 47.446 0.027 1 244 52 52 LEU CD1 C 26.490 . . 245 52 52 LEU CD2 C 23.228 . . 246 52 52 LEU N N 123.096 0.055 1 247 53 53 THR H H 8.029 0.004 1 248 53 53 THR C C 175.627 0 1 249 53 53 THR CA C 59.769 0.044 1 250 53 53 THR CB C 71.666 0.08 1 251 53 53 THR N N 110.606 0.101 1 252 54 54 ASN H H 9.301 0.005 1 253 54 54 ASN C C 177.466 0 1 254 54 54 ASN CA C 57.209 0.045 1 255 54 54 ASN CB C 37.829 0.006 1 256 54 54 ASN N N 119.272 0.089 1 257 55 55 SER H H 8.234 0.003 1 258 55 55 SER C C 177.045 0 1 259 55 55 SER CA C 61.07 0.03 1 260 55 55 SER CB C 62.355 0.141 1 261 55 55 SER N N 113.769 0.07 1 262 56 56 GLU H H 7.707 0.003 1 263 56 56 GLU C C 179.09 0 1 264 56 56 GLU CA C 58.265 0.061 1 265 56 56 GLU CB C 29.604 0.043 1 266 56 56 GLU N N 124.19 0.077 1 267 57 57 LEU H H 8.294 0.002 1 268 57 57 LEU HD2 H 0.806 . . 269 57 57 LEU CA C 58.328 0.006 1 270 57 57 LEU CB C 42.431 0.128 1 271 57 57 LEU CD2 C 25.741 . . 272 57 57 LEU N N 120.845 0.033 1 273 58 58 ALA H H 7.828 0.004 1 274 58 58 ALA C C 179.382 0 1 275 58 58 ALA CA C 55.453 0.034 1 276 58 58 ALA CB C 17.068 0.108 1 277 58 58 ALA N N 119.474 0.066 1 278 59 59 ARG H H 7.643 0.005 1 279 59 59 ARG C C 179.809 0 1 280 59 59 ARG CA C 58.809 0.072 1 281 59 59 ARG CB C 29.893 0.01 1 282 59 59 ARG N N 117.165 0.068 1 283 60 60 ARG H H 8.276 0.003 1 284 60 60 ARG C C 178.42 0 1 285 60 60 ARG CA C 58.123 0.065 1 286 60 60 ARG CB C 29.698 0.072 1 287 60 60 ARG N N 117.955 0.05 1 288 61 61 LEU H H 7.766 0.001 1 289 61 61 LEU HD1 H 0.631 . . 290 61 61 LEU HD2 H 0.697 . . 291 61 61 LEU C C 175.828 0 1 292 61 61 LEU CA C 54.864 0.068 1 293 61 61 LEU CB C 42.547 0.156 1 294 61 61 LEU CD1 C 25.603 . . 295 61 61 LEU CD2 C 23.962 . . 296 61 61 LEU N N 116.991 0.037 1 297 62 62 ASN H H 7.842 0.004 1 298 62 62 ASN C C 174.534 0 1 299 62 62 ASN CA C 53.869 0.103 1 300 62 62 ASN CB C 37.454 0.055 1 301 62 62 ASN N N 116.969 0.054 1 302 63 63 VAL H H 7.506 0.003 1 303 63 63 VAL HG1 H 0.688 . . 304 63 63 VAL HG2 H 0.678 . . 305 63 63 VAL C C 174.648 0 1 306 63 63 VAL CA C 58.571 0.052 1 307 63 63 VAL CB C 34.67 0.025 1 308 63 63 VAL CG1 C 21.134 . . 309 63 63 VAL CG2 C 19.235 . . 310 63 63 VAL N N 109.86 0.045 1 311 64 64 SER H H 8.156 0.006 1 312 64 64 SER C C 175.484 0 1 313 64 64 SER CA C 57.799 0.11 1 314 64 64 SER CB C 64.566 0.112 1 315 64 64 SER N N 115.604 0.068 1 316 65 65 GLN H H 8.823 0.004 1 317 65 65 GLN C C 178.931 0 1 318 65 65 GLN CA C 59.422 0.051 1 319 65 65 GLN CB C 27.878 0.066 1 320 65 65 GLN N N 121.233 0.054 1 321 66 66 ALA H H 8.365 0.003 1 322 66 66 ALA C C 180.06 0 1 323 66 66 ALA CA C 55.028 0.048 1 324 66 66 ALA CB C 17.596 0.001 1 325 66 66 ALA N N 122.453 0.09 1 326 67 67 ALA H H 7.818 0.001 1 327 67 67 ALA C C 181.178 0 1 328 67 67 ALA CB C 17.595 0 1 329 67 67 ALA N N 122.702 0.081 1 330 68 68 VAL H H 7.683 0 1 331 68 68 VAL HG2 H 0.792 . . 332 68 68 VAL C C 177.08 0 1 333 68 68 VAL CA C 66.662 0.034 1 334 68 68 VAL CB C 31.207 0 1 335 68 68 VAL CG2 C 24.000 . . 336 68 68 VAL N N 119.392 0 1 337 69 69 THR H H 8.63 0.004 1 338 69 69 THR C C 176.095 0 1 339 69 69 THR CA C 61.127 0.069 1 340 69 69 THR CB C 68.169 0.245 1 341 69 69 THR N N 118.164 0.053 1 342 70 70 LYS H H 7.64 0.003 1 343 70 70 LYS C C 178.691 0 1 344 70 70 LYS CA C 59.55 0.021 1 345 70 70 LYS CB C 31.884 0.089 1 346 70 70 LYS N N 121.313 0.086 1 347 71 71 ALA H H 7.484 0.003 1 348 71 71 ALA C C 180.144 0 1 349 71 71 ALA CA C 54.741 0.089 1 350 71 71 ALA CB C 19.073 0.132 1 351 71 71 ALA N N 122.23 0.056 1 352 72 72 ILE H H 8.626 0.002 1 353 72 72 ILE HD1 H 0.188 . . 354 72 72 ILE CA C 64.875 0.029 1 355 72 72 ILE CB C 37.151 0.117 1 356 72 72 ILE CD1 C 12.898 . . 357 72 72 ILE N N 118.729 0.046 1 358 73 73 LYS H H 8.075 0.004 1 359 73 73 LYS C C 180.094 0 1 360 73 73 LYS CA C 60.079 0.054 1 361 73 73 LYS CB C 31.667 0.053 1 362 73 73 LYS N N 119.866 0.078 1 363 74 74 SER H H 7.332 0.005 1 364 74 74 SER CA C 61.107 0 1 365 74 74 SER CB C 62.338 0 1 366 74 74 SER N N 113.464 0.057 1 367 75 75 LEU HD1 H 0.754 . . 368 75 75 LEU C C 179.852 0 1 369 75 75 LEU CA C 57.642 0.073 1 370 75 75 LEU CB C 41.644 0 1 371 75 75 LEU CD1 C 23.363 . . 372 76 76 VAL H H 8.835 0.004 1 373 76 76 VAL HG1 H 1.040 . . 374 76 76 VAL HG2 H 0.891 . . 375 76 76 VAL C C 180.404 0 1 376 76 76 VAL CA C 65.898 0.041 1 377 76 76 VAL CB C 31.523 0.092 1 378 76 76 VAL CG1 C 20.864 . . 379 76 76 VAL CG2 C 22.145 . . 380 76 76 VAL N N 121.923 0.057 1 381 77 77 LYS H H 7.758 0.003 1 382 77 77 LYS C C 178.49 0 1 383 77 77 LYS CA C 59.252 0.058 1 384 77 77 LYS CB C 31.581 0.023 1 385 77 77 LYS N N 123.557 0.054 1 386 78 78 GLU H H 7.643 0.002 1 387 78 78 GLU C C 176.429 0 1 388 78 78 GLU CA C 55.193 0.071 1 389 78 78 GLU CB C 28.8 0.114 1 390 78 78 GLU N N 114.463 0.113 1 391 79 79 GLY H H 7.874 0.002 1 392 79 79 GLY C C 176.027 0 1 393 79 79 GLY CA C 45.844 0.01 1 394 79 79 GLY N N 106.479 0.042 1 395 80 80 MET H H 8.311 0.003 1 396 80 80 MET C C 173.968 0 1 397 80 80 MET CA C 56.045 0.083 1 398 80 80 MET CB C 34.055 0.116 1 399 80 80 MET N N 116.746 0.028 1 400 81 81 LEU H H 6.673 0.007 1 401 81 81 LEU HD2 H 0.795 . . 402 81 81 LEU C C 175.247 0 1 403 81 81 LEU CA C 52.322 0.111 1 404 81 81 LEU CB C 47.563 0.039 1 405 81 81 LEU CD2 C 24.812 . . 406 81 81 LEU N N 114.91 0.043 1 407 82 82 GLU H H 8.965 0.004 1 408 82 82 GLU C C 174.753 0 1 409 82 82 GLU CA C 53.713 0.096 1 410 82 82 GLU CB C 32.361 0.036 1 411 82 82 GLU N N 118.482 0.044 1 412 83 83 THR H H 8.243 0.005 1 413 83 83 THR C C 174.907 0 1 414 83 83 THR CA C 60.47 0.041 1 415 83 83 THR CB C 70.229 0.095 1 416 83 83 THR N N 112.63 0.049 1 417 84 84 SER H H 8.458 0.005 1 418 84 84 SER C C 174.451 0 1 419 84 84 SER CA C 57.421 0.052 1 420 84 84 SER CB C 64.299 0.111 1 421 84 84 SER N N 117.432 0.031 1 422 85 85 LYS H H 8.394 0.003 1 423 85 85 LYS C C 176.596 0 1 424 85 85 LYS CA C 56.029 0.072 1 425 85 85 LYS CB C 32.709 0 1 426 85 85 LYS N N 123.697 0.047 1 427 86 86 ASP H H 8.267 0.003 1 428 86 86 ASP C C 176.467 0 1 429 86 86 ASP CA C 54.507 0.081 1 430 86 86 ASP CB C 41.661 0.039 1 431 86 86 ASP N N 121.886 0.029 1 432 87 87 SER H H 7.99 0.004 1 433 87 87 SER C C 175.082 0 1 434 87 87 SER CA C 59.213 0.047 1 435 87 87 SER CB C 63.541 0.123 1 436 87 87 SER N N 117.541 0.035 1 437 88 88 LYS H H 8.279 0.004 1 438 88 88 LYS C C 176.558 0 1 439 88 88 LYS CA C 57.029 0.054 1 440 88 88 LYS CB C 32.231 0.035 1 441 88 88 LYS N N 122.679 0.069 1 442 89 89 ASP H H 8.01 0.004 1 443 89 89 ASP C C 175.467 0 1 444 89 89 ASP CA C 53.532 0.096 1 445 89 89 ASP CB C 41.244 0.035 1 446 89 89 ASP N N 119.734 0.04 1 447 90 90 ALA H H 8.193 0.003 1 448 90 90 ALA C C 177.649 0 1 449 90 90 ALA CA C 53.311 0.13 1 450 90 90 ALA CB C 18.631 0.023 1 451 90 90 ALA N N 125.591 0.049 1 452 91 91 ARG H H 8.217 0.004 1 453 91 91 ARG C C 176.79 0 1 454 91 91 ARG CA C 56.834 0.057 1 455 91 91 ARG CB C 30.027 0.052 1 456 91 91 ARG N N 116.24 0.035 1 457 92 92 VAL H H 7.654 0.005 1 458 92 92 VAL HG1 H 0.666 . . 459 92 92 VAL HG2 H 0.810 . . 460 92 92 VAL C C 173.773 0 1 461 92 92 VAL CA C 61.769 0.029 1 462 92 92 VAL CB C 32.254 0.054 1 463 92 92 VAL CG1 C 21.478 . . 464 92 92 VAL CG2 C 20.631 . . 465 92 92 VAL N N 120.134 0.059 1 466 93 93 ILE H H 7.588 0.002 1 467 93 93 ILE HD1 H 0.730 . . 468 93 93 ILE C C 174.916 0 1 469 93 93 ILE CA C 59.622 0.053 1 470 93 93 ILE CB C 38.875 0.093 1 471 93 93 ILE CD1 C 12.243 . . 472 93 93 ILE N N 125.681 0.045 1 473 94 94 PHE H H 8.324 0.004 1 474 94 94 PHE C C 174.765 0 1 475 94 94 PHE CA C 56.198 0 1 476 94 94 PHE CB C 40.912 0.002 1 477 94 94 PHE N N 124.965 0.04 1 478 95 95 TYR H H 8.365 0.002 1 479 95 95 TYR C C 174.646 0 1 480 95 95 TYR CA C 57.916 0.046 1 481 95 95 TYR CB C 41.612 0.133 1 482 95 95 TYR N N 119.18 0.04 1 483 96 96 GLN H H 8.736 0.003 1 484 96 96 GLN C C 174.81 0 1 485 96 96 GLN CA C 53.029 0.112 1 486 96 96 GLN CB C 32.493 0.176 1 487 96 96 GLN N N 116.518 0.036 1 488 97 97 LEU H H 8.48 0.004 1 489 97 97 LEU HD1 H 0.866 . . 490 97 97 LEU C C 178.272 0 1 491 97 97 LEU CA C 55.582 0.084 1 492 97 97 LEU CB C 41.805 0.01 1 493 97 97 LEU CD1 C 24.740 . . 494 97 97 LEU N N 120.936 0.037 1 495 98 98 THR H H 7.254 0.006 1 496 98 98 THR C C 175.866 0 1 497 98 98 THR CA C 59.707 0.05 1 498 98 98 THR CB C 70.838 0.111 1 499 98 98 THR N N 110.822 0.039 1 500 99 99 ASP H H 8.674 0.004 1 501 99 99 ASP C C 178.902 0 1 502 99 99 ASP CA C 57.344 0.039 1 503 99 99 ASP CB C 39.724 0.046 1 504 99 99 ASP N N 119.668 0.045 1 505 100 100 LEU H H 7.714 0.003 1 506 100 100 LEU HD1 H 0.944 . . 507 100 100 LEU C C 178.157 0 1 508 100 100 LEU CA C 57.281 0.08 1 509 100 100 LEU CB C 40.321 0.045 1 510 100 100 LEU CD1 C 24.036 . . 511 100 100 LEU N N 119.383 0.075 1 512 101 101 ALA H H 7.881 0.012 1 513 101 101 ALA C C 179.107 0 1 514 101 101 ALA CA C 56.044 0.122 1 515 101 101 ALA CB C 18.116 0.034 1 516 101 101 ALA N N 119.336 0.056 1 517 102 102 ARG H H 7.148 0.009 1 518 102 102 ARG CA C 59.18 0 1 519 102 102 ARG CB C 31.337 0 1 520 102 102 ARG N N 116.411 0.08 1 521 103 103 PRO C C 179.588 0 1 522 103 103 PRO CA C 65.278 0.031 1 523 103 103 PRO CB C 30.519 0 1 524 104 104 ILE H H 6.687 0.004 1 525 104 104 ILE HD1 H 0.894 . . 526 104 104 ILE C C 178.185 0 1 527 104 104 ILE CA C 63.674 0.062 1 528 104 104 ILE CB C 37.959 0.003 1 529 104 104 ILE CD1 C 13.361 . . 530 104 104 ILE N N 118.863 0.083 1 531 105 105 ALA H H 8.264 0.005 1 532 105 105 ALA C C 179.822 0 1 533 105 105 ALA CA C 55.278 0.042 1 534 105 105 ALA CB C 18.381 0 1 535 105 105 ALA N N 123.003 0.039 1 536 106 106 GLU H H 8.099 0.004 1 537 106 106 GLU C C 178.732 0 1 538 106 106 GLU CA C 59.205 0.031 1 539 106 106 GLU CB C 28.796 0.107 1 540 106 106 GLU N N 117.741 0.084 1 541 107 107 GLU H H 7.841 0.001 1 542 107 107 GLU C C 177.636 0 1 543 107 107 GLU CA C 59.768 0.419 1 544 107 107 GLU CB C 28.502 0.149 1 545 107 107 GLU N N 120.682 0.061 1 546 108 108 HIS H H 8.288 0.003 1 547 108 108 HIS C C 177.934 0 1 548 108 108 HIS CA C 58.293 0.057 1 549 108 108 HIS CB C 28.069 0.11 1 550 108 108 HIS N N 118.645 0.03 1 551 109 109 HIS H H 8.352 0.002 1 552 109 109 HIS C C 177.684 0 1 553 109 109 HIS CA C 58.872 0.076 1 554 109 109 HIS CB C 28.368 0.055 1 555 109 109 HIS N N 120.089 0.065 1 556 110 110 HIS H H 8.419 0.006 1 557 110 110 HIS C C 179.854 0 1 558 110 110 HIS CA C 59.129 0.019 1 559 110 110 HIS CB C 28.835 0.077 1 560 110 110 HIS N N 120.284 0.034 1 561 111 111 HIS H H 8.328 0.008 1 562 111 111 HIS C C 177.96 0 1 563 111 111 HIS CA C 59.877 0.067 1 564 111 111 HIS CB C 28.248 0.315 1 565 111 111 HIS N N 118.83 0.143 1 566 112 112 HIS H H 8.669 0.004 1 567 112 112 HIS CA C 60.149 0 1 568 112 112 HIS CB C 28.114 0 1 569 112 112 HIS N N 121.287 0.06 1 570 113 113 GLU C C 176.299 0 1 571 113 113 GLU CA C 59.149 0.048 1 572 113 113 GLU CB C 28.603 0 1 573 114 114 HIS H H 7.705 0.006 1 574 114 114 HIS C C 177.548 0 1 575 114 114 HIS CA C 57.289 2.413 1 576 114 114 HIS CB C 27.956 0 1 577 114 114 HIS N N 118.167 0.093 1 578 115 115 THR H H 8.124 0.002 1 579 115 115 THR C C 175.704 0 1 580 115 115 THR CA C 65.872 0.051 1 581 115 115 THR CB C 68.012 0 1 582 115 115 THR N N 117.916 0.028 1 583 116 116 LEU H H 7.592 0.005 1 584 116 116 LEU HD2 H 0.773 . . 585 116 116 LEU C C 179.086 0 1 586 116 116 LEU CA C 57.992 0.082 1 587 116 116 LEU CB C 40.648 0.119 1 588 116 116 LEU CD2 C 26.431 . . 589 116 116 LEU N N 121.178 0.076 1 590 117 117 LEU H H 7.194 0.005 1 591 117 117 LEU HD2 H 0.740 . . 592 117 117 LEU C C 179.195 0 1 593 117 117 LEU CA C 57.658 0.108 1 594 117 117 LEU CB C 39.73 0 1 595 117 117 LEU CD2 C 25.349 . . 596 117 117 LEU N N 118.272 0.071 1 597 118 118 THR H H 7.691 0.005 1 598 118 118 THR CA C 65.745 0 1 599 118 118 THR CB C 68.561 0 1 600 118 118 THR N N 113.624 0.068 1 601 119 119 TYR C C 177.241 0 1 602 119 119 TYR CA C 59.214 0 1 603 119 119 TYR CB C 37.203 0.112 1 604 120 120 GLU H H 8.076 0.002 1 605 120 120 GLU C C 177.907 0 1 606 120 120 GLU CA C 59.299 0.045 1 607 120 120 GLU CB C 28.657 0.069 1 608 120 120 GLU N N 119.888 0.08 1 609 121 121 GLN H H 7.827 0.005 1 610 121 121 GLN C C 179.323 0 1 611 121 121 GLN CA C 58.548 0.034 1 612 121 121 GLN CB C 27.502 0.071 1 613 121 121 GLN N N 119.589 0.122 1 614 122 122 VAL H H 7.887 0.005 1 615 122 122 VAL HG1 H 1.021 . . 616 122 122 VAL HG2 H 1.149 . . 617 122 122 VAL C C 177.723 0 1 618 122 122 VAL CA C 66.028 0.04 1 619 122 122 VAL CB C 31.354 0.071 1 620 122 122 VAL CG1 C 21.509 . . 621 122 122 VAL CG2 C 22.802 . . 622 122 122 VAL N N 120.419 0.076 1 623 123 123 ALA H H 8.289 0.005 1 624 123 123 ALA C C 178.68 0 1 625 123 123 ALA CA C 55.671 0.09 1 626 123 123 ALA CB C 18.33 0.185 1 627 123 123 ALA N N 120.335 0.071 1 628 124 124 THR H H 7.79 0.005 1 629 124 124 THR C C 175.25 0 1 630 124 124 THR CA C 63.885 0.016 1 631 124 124 THR CB C 69.375 0.061 1 632 124 124 THR N N 105.947 0.095 1 633 125 125 GLN H H 7.527 0.006 1 634 125 125 GLN C C 174.464 0 1 635 125 125 GLN CA C 56.202 0.05 1 636 125 125 GLN CB C 27.415 0.014 1 637 125 125 GLN N N 119.222 0.053 1 638 126 126 PHE H H 7.65 0.007 1 639 126 126 PHE C C 175.882 0 1 640 126 126 PHE CA C 57.053 0.071 1 641 126 126 PHE CB C 40.637 0.061 1 642 126 126 PHE N N 119.174 0.073 1 643 127 127 THR H H 9.443 0.003 1 644 127 127 THR CA C 60.76 0 1 645 127 127 THR CB C 67.321 0 1 646 127 127 THR N N 117.271 0.099 1 647 128 128 PRO C C 179.461 0 1 648 128 128 PRO CA C 66.522 0.052 1 649 128 128 PRO CB C 31.14 0 1 650 129 129 ASN H H 8.49 0.005 1 651 129 129 ASN C C 178.805 0 1 652 129 129 ASN CA C 56.151 0.054 1 653 129 129 ASN CB C 37.571 0.057 1 654 129 129 ASN N N 115.452 0.049 1 655 130 130 GLU H H 7.75 0.002 1 656 130 130 GLU C C 179.115 0 1 657 130 130 GLU CA C 59.059 0.054 1 658 130 130 GLU CB C 29.951 0.046 1 659 130 130 GLU N N 122.082 0.042 1 660 131 131 GLN H H 9.014 0.003 1 661 131 131 GLN C C 177.814 0 1 662 131 131 GLN CA C 59.481 0.064 1 663 131 131 GLN CB C 27.108 0.071 1 664 131 131 GLN N N 118.096 0.053 1 665 132 132 LYS H H 7.327 0.004 1 666 132 132 LYS C C 179.534 0 1 667 132 132 LYS CA C 59.074 0.024 1 668 132 132 LYS CB C 31.701 0.008 1 669 132 132 LYS N N 117.83 0.049 1 670 133 133 VAL H H 7.156 0.003 1 671 133 133 VAL HG1 H 0.786 . . 672 133 133 VAL HG2 H 1.236 . . 673 133 133 VAL C C 177.28 0 1 674 133 133 VAL CA C 66.241 0.061 1 675 133 133 VAL CB C 31.333 0.024 1 676 133 133 VAL CG1 C 21.511 . . 677 133 133 VAL CG2 C 22.832 . . 678 133 133 VAL N N 121.26 0.056 1 679 134 134 ILE H H 7.577 0.004 1 680 134 134 ILE HD1 H -0.416 . . 681 134 134 ILE C C 177.465 0 1 682 134 134 ILE CA C 64.79 0.045 1 683 134 134 ILE CB C 36.325 0.128 1 684 134 134 ILE CD1 C 12.172 . . 685 134 134 ILE N N 119.404 0.043 1 686 135 135 GLN H H 8.345 0.005 1 687 135 135 GLN CA C 58.408 0 1 688 135 135 GLN N N 118.961 0.1 1 689 136 136 ARG C C 174.086 0 1 690 136 136 ARG CA C 58.13 0 1 691 137 137 PHE H H 8.234 0.002 1 692 137 137 PHE C C 174.886 0 1 693 137 137 PHE CA C 61.183 0.252 1 694 137 137 PHE CB C 37.477 0.133 1 695 137 137 PHE N N 122.554 0.126 1 696 138 138 LEU H H 7.512 0.003 1 697 138 138 LEU C C 180.329 0 1 698 138 138 LEU CA C 57.479 0.098 1 699 138 138 LEU N N 128.674 0.054 1 700 139 139 THR H H 7.55 0.004 1 701 139 139 THR C C 176.508 0 1 702 139 139 THR CA C 65.792 0.066 1 703 139 139 THR CB C 68.74 0 1 704 139 139 THR N N 117.625 0.08 1 705 140 140 ALA H H 7.956 0.004 1 706 140 140 ALA C C 179.683 0 1 707 140 140 ALA CA C 54.414 0.074 1 708 140 140 ALA CB C 18.14 0.054 1 709 140 140 ALA N N 124.836 0.042 1 710 141 141 LEU H H 8.084 0.006 1 711 141 141 LEU HD1 H 0.866 . . 712 141 141 LEU HD2 H 0.705 . . 713 141 141 LEU C C 177.907 0 1 714 141 141 LEU CA C 57.118 0.031 1 715 141 141 LEU CB C 41.47 0.11 1 716 141 141 LEU CD1 C 24.740 . . 717 141 141 LEU CD2 C 28.285 . . 718 141 141 LEU N N 117.596 0.037 1 719 142 142 VAL H H 7.96 0.055 1 720 142 142 VAL HG1 H 0.465 . . 721 142 142 VAL HG2 H 0.974 . . 722 142 142 VAL C C 177.314 0 1 723 142 142 VAL CA C 64.609 0.002 1 724 142 142 VAL CB C 31.666 0.259 1 725 142 142 VAL CG1 C 22.253 . . 726 142 142 VAL CG2 C 23.082 . . 727 142 142 VAL N N 116.738 1.114 1 728 143 143 GLY H H 7.573 0.004 1 729 143 143 GLY C C 174.56 0 1 730 143 143 GLY CA C 45.693 0.112 1 731 143 143 GLY N N 107.529 0.129 1 732 144 144 GLU H H 7.663 0.003 1 733 144 144 GLU C C 177.122 0 1 734 144 144 GLU CA C 55.805 0.157 1 735 144 144 GLU CB C 29.671 0.057 1 736 144 144 GLU N N 117.536 0.051 1 737 145 145 ILE H H 8.752 0.006 1 738 145 145 ILE HD1 H 0.805 . . 739 145 145 ILE CA C 57.696 0 1 740 145 145 ILE CD1 C 13.387 . . 741 145 145 ILE N N 124.072 0.113 1 stop_ save_