data_16947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of the membrane domain of E. coli histidine kinase receptor ArcB ; _BMRB_accession_number 16947 _BMRB_flat_file_name bmr16947.str _Entry_type original _Submission_date 2010-05-24 _Accession_date 2010-05-24 _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 Maslennikov Innokentiy . . 2 Klammt Christian . . 3 Hwang Eunha . . 4 Kefala Georgia . . 5 Kwiatkowski Witek . . 6 Jeon 'Young Ho' . . 7 Choe Senyon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 425 "13C chemical shifts" 317 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-09 update BMRB 'complete entry citation' 2010-06-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20498088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maslennikov Innokentiy . . 2 Klammt Christian . . 3 Hwang Eunha . . 4 Kefala Georgia . . 5 Okamura Mizuki . . 6 Esquivies Luis . . 7 Mors Karsten . . 8 Glaubitz Clemens . . 9 Kwiatkowski Witek . . 10 Jeon 'Young Ho' . . 11 Choe Senyon . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 107 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10902 _Page_last 10907 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'histidine kinase receptor ArcB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ArcB $ArcB 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_ArcB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ArcB _Molecular_mass 8483.369 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MKQIRLLAQYYVDLMMKLGL VRFSMLLALALVVLAIVVQM AVTMVLHGQVESIDVIRSIF FGLLITPWAVYFLSVVVEQL EESRQRLSRLVQKLEEMRER DLSLNVQLKDNIAQL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLN 4 ILE 5 ARG 6 LEU 7 LEU 8 ALA 9 GLN 10 TYR 11 TYR 12 VAL 13 ASP 14 LEU 15 MET 16 MET 17 LYS 18 LEU 19 GLY 20 LEU 21 VAL 22 ARG 23 PHE 24 SER 25 MET 26 LEU 27 LEU 28 ALA 29 LEU 30 ALA 31 LEU 32 VAL 33 VAL 34 LEU 35 ALA 36 ILE 37 VAL 38 VAL 39 GLN 40 MET 41 ALA 42 VAL 43 THR 44 MET 45 VAL 46 LEU 47 HIS 48 GLY 49 GLN 50 VAL 51 GLU 52 SER 53 ILE 54 ASP 55 VAL 56 ILE 57 ARG 58 SER 59 ILE 60 PHE 61 PHE 62 GLY 63 LEU 64 LEU 65 ILE 66 THR 67 PRO 68 TRP 69 ALA 70 VAL 71 TYR 72 PHE 73 LEU 74 SER 75 VAL 76 VAL 77 VAL 78 GLU 79 GLN 80 LEU 81 GLU 82 GLU 83 SER 84 ARG 85 GLN 86 ARG 87 LEU 88 SER 89 ARG 90 LEU 91 VAL 92 GLN 93 LYS 94 LEU 95 GLU 96 GLU 97 MET 98 ARG 99 GLU 100 ARG 101 ASP 102 LEU 103 SER 104 LEU 105 ASN 106 VAL 107 GLN 108 LEU 109 LYS 110 ASP 111 ASN 112 ILE 113 ALA 114 GLN 115 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KSD "Backbone Structure Of The Membrane Domain Of E. Coli Histidine Kinase Receptor Arcb, Center For Structures Of Membrane Proteins" 100.00 115 100.00 100.00 3.00e-72 DBJ BAB37512 "aerobic respiration sensor-response protein [Escherichia coli O157:H7 str. Sakai]" 100.00 778 100.00 100.00 3.54e-66 DBJ BAE77254 "hybrid sensory histidine kinase in two-component regulatory system with ArcA [Escherichia coli str. K12 substr. W3110]" 100.00 778 100.00 100.00 3.80e-66 DBJ BAG79018 "aerobic respiration sensor-response protein [Escherichia coli SE11]" 100.00 778 100.00 100.00 3.80e-66 DBJ BAH65394 "aerobic respiration sensor-response protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 779 97.39 98.26 3.94e-56 DBJ BAI27488 "hybrid sensory histidine kinase ArcB in two-component regulatory system with ArcA [Escherichia coli O26:H11 str. 11368]" 100.00 778 100.00 100.00 3.80e-66 EMBL CAA37397 "arcB [Escherichia coli]" 100.00 778 100.00 100.00 3.80e-66 EMBL CAD07845 "aerobic respiration control sensor protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 778 98.26 99.13 4.41e-65 EMBL CAP77670 "aerobic respiration control sensor protein arcB [Escherichia coli LF82]" 100.00 778 100.00 100.00 3.80e-66 EMBL CAQ33543 "ArcB sensory histidine kinase [Escherichia coli BL21(DE3)]" 100.00 778 100.00 100.00 3.80e-66 EMBL CAQ90680 "hybrid sensory histidine kinase in two-component regulatory system with ArcA [Escherichia fergusonii ATCC 35469]" 100.00 778 100.00 100.00 6.44e-66 GB AAA58012 "protein kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 776 100.00 100.00 4.35e-66 GB AAG58344 "aerobic respiration sensor-response protein; histidine protein kinase/phosphatase, sensor for arcA [Escherichia coli O157:H7 st" 100.00 778 100.00 100.00 3.54e-66 GB AAL22197 "sensory histidine kinase in two-component regulatory system with ArcA [Salmonella enterica subsp. enterica serovar Typhimurium " 100.00 778 98.26 99.13 4.15e-65 GB AAN44715 "histidine protein kinase/phosphatase, aerobic respiration sensor-response protein, sensor for arcA [Shigella flexneri 2a str. 3" 100.00 778 100.00 100.00 3.80e-66 GB AAN82410 "Aerobic respiration control sensor protein arcB [Escherichia coli CFT073]" 100.00 778 100.00 100.00 4.17e-66 PIR AG0906 "aerobic respiration control sensor protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 778 98.26 99.13 4.41e-65 REF NP_312116 "aerobic respiration control sensor protein ArcB [Escherichia coli O157:H7 str. Sakai]" 100.00 778 100.00 100.00 3.54e-66 REF NP_457707 "aerobic respiration control sensor protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 778 98.26 99.13 4.41e-65 REF NP_462238 "aerobic respiration control sensor histidine kinase ArcB [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 778 98.26 99.13 4.15e-65 REF NP_709008 "aerobic respiration control sensor protein ArcB [Shigella flexneri 2a str. 301]" 100.00 778 100.00 100.00 3.80e-66 REF WP_000809745 "hybrid sensor histidine kinase/response regulator [Escherichia sp. 3_2_53FAA]" 100.00 778 99.13 100.00 5.94e-66 SP P0AEC3 "RecName: Full=Aerobic respiration control sensor protein ArcB" 100.00 778 100.00 100.00 3.80e-66 SP P0AEC4 "RecName: Full=Aerobic respiration control sensor protein ArcB" 100.00 778 100.00 100.00 3.80e-66 SP P58363 "RecName: Full=Aerobic respiration control sensor protein ArcB" 100.00 778 100.00 100.00 3.54e-66 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 $ArcB 'E. coli' 562 Bacteria . Escherichia coli K12 arcB 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 $ArcB 'cell free synthesis' . E. "coli - cell free" . pIVEX2.3 $ArcB 'recombinant technology' . Escherichia coli . pHIS8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_EC _Saveframe_category sample _Sample_type micelle _Details 'Protein expressed in E. coli' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.5 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 1-myristoyl-2-hydroxy-sn-glycero-3-[phospho-rac-(1-glycerol)] 200 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' $ArcB 0.5 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_CF _Saveframe_category sample _Sample_type micelle _Details 'Protein expressed in CF system' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.5 mM 'natural abundance' 1-myristoyl-2-hydroxy-sn-glycero-3-[phospho-rac-(1-glycerol)] 100 mM 'natural abundance' Mes-BisTris 20 mM 'natural abundance' $ArcB 0.3 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization and analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_EC save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_CF save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_EC save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_CF save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_CF save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_CF save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_CF save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_CF save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_CF save_ ####################### # Sample conditions # ####################### save_sample_conditions_EC _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 318 . K stop_ save_ save_sample_conditions_CF _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 internal direct . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal direct . . . 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCA' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_CF stop_ _Sample_conditions_label $sample_conditions_CF _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ArcB _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 178.081 0.010 1 2 1 1 MET CA C 55.362 0.010 1 3 1 1 MET CB C 31.100 0.010 1 4 2 2 LYS H H 8.697 0.010 1 5 2 2 LYS HA H 4.107 0.010 1 6 2 2 LYS HB2 H 1.891 0.010 2 7 2 2 LYS HB3 H 1.891 0.010 2 8 2 2 LYS HG2 H 2.003 0.010 2 9 2 2 LYS HG3 H 2.003 0.010 2 10 2 2 LYS C C 178.636 0.010 1 11 2 2 LYS CA C 58.923 0.010 1 12 2 2 LYS CB C 31.043 0.010 1 13 2 2 LYS N N 120.191 0.010 1 14 3 3 GLN H H 8.151 0.010 1 15 3 3 GLN HA H 4.242 0.010 1 16 3 3 GLN HB2 H 2.114 0.010 2 17 3 3 GLN HB3 H 2.114 0.010 2 18 3 3 GLN HG2 H 2.385 0.010 2 19 3 3 GLN HG3 H 2.385 0.010 2 20 3 3 GLN C C 178.135 0.010 1 21 3 3 GLN CA C 58.664 0.010 1 22 3 3 GLN CB C 26.965 0.010 1 23 3 3 GLN N N 118.562 0.010 1 24 4 4 ILE H H 8.021 0.010 1 25 4 4 ILE HA H 3.898 0.010 1 26 4 4 ILE HB H 1.827 0.010 1 27 4 4 ILE C C 177.322 0.010 1 28 4 4 ILE CA C 63.719 0.010 1 29 4 4 ILE CB C 36.097 0.010 1 30 4 4 ILE N N 119.555 0.010 1 31 5 5 ARG H H 8.168 0.010 1 32 5 5 ARG HA H 4.054 0.010 1 33 5 5 ARG HB2 H 2.034 0.010 2 34 5 5 ARG HB3 H 2.034 0.010 2 35 5 5 ARG C C 178.572 0.010 1 36 5 5 ARG CA C 59.153 0.010 1 37 5 5 ARG CB C 28.631 0.010 1 38 5 5 ARG N N 119.812 0.010 1 39 6 6 LEU H H 7.736 0.010 1 40 6 6 LEU HA H 4.236 0.010 1 41 6 6 LEU HB2 H 1.979 0.010 2 42 6 6 LEU HB3 H 1.979 0.010 2 43 6 6 LEU HD1 H 1.030 0.010 2 44 6 6 LEU HD2 H 1.030 0.010 2 45 6 6 LEU HG H 1.787 0.010 1 46 6 6 LEU C C 179.222 0.010 1 47 6 6 LEU CA C 57.114 0.010 1 48 6 6 LEU CB C 40.692 0.010 1 49 6 6 LEU N N 120.236 0.010 1 50 7 7 LEU H H 8.086 0.010 1 51 7 7 LEU HA H 4.226 0.010 1 52 7 7 LEU HB2 H 2.018 0.010 2 53 7 7 LEU HB3 H 2.018 0.010 2 54 7 7 LEU HD1 H 1.038 0.010 2 55 7 7 LEU HD2 H 1.038 0.010 2 56 7 7 LEU HG H 1.827 0.010 1 57 7 7 LEU C C 178.552 0.010 1 58 7 7 LEU CA C 57.449 0.010 1 59 7 7 LEU CB C 40.749 0.010 1 60 7 7 LEU N N 120.223 0.010 1 61 8 8 ALA H H 8.460 0.010 1 62 8 8 ALA HA H 4.211 0.010 1 63 8 8 ALA HB H 1.632 0.010 1 64 8 8 ALA C C 179.007 0.010 1 65 8 8 ALA CA C 54.993 0.010 1 66 8 8 ALA CB C 17.546 0.010 1 67 8 8 ALA N N 120.526 0.010 1 68 9 9 GLN H H 8.041 0.010 1 69 9 9 GLN HA H 4.049 0.010 1 70 9 9 GLN HB2 H 2.291 0.010 2 71 9 9 GLN HB3 H 2.291 0.010 2 72 9 9 GLN HG2 H 2.496 0.010 2 73 9 9 GLN HG3 H 2.496 0.010 2 74 9 9 GLN C C 178.049 0.010 1 75 9 9 GLN CA C 58.425 0.010 1 76 9 9 GLN CB C 27.654 0.010 1 77 9 9 GLN N N 117.031 0.010 1 78 10 10 TYR H H 8.060 0.010 1 79 10 10 TYR HA H 4.234 0.010 1 80 10 10 TYR HB2 H 3.612 0.010 2 81 10 10 TYR HB3 H 3.612 0.010 2 82 10 10 TYR C C 177.995 0.010 1 83 10 10 TYR CA C 60.335 0.010 1 84 10 10 TYR CB C 37.131 0.010 1 85 10 10 TYR N N 119.338 0.010 1 86 11 11 TYR H H 8.275 0.010 1 87 11 11 TYR HA H 4.349 0.010 1 88 11 11 TYR C C 177.101 0.010 1 89 11 11 TYR CA C 61.713 0.010 1 90 11 11 TYR CB C 37.361 0.010 1 91 11 11 TYR N N 119.234 0.010 1 92 12 12 VAL H H 8.357 0.010 1 93 12 12 VAL HB H 1.843 0.010 1 94 12 12 VAL HG1 H 1.050 0.010 2 95 12 12 VAL HG2 H 1.050 0.010 2 96 12 12 VAL C C 177.928 0.010 1 97 12 12 VAL CA C 66.480 0.010 1 98 12 12 VAL CB C 30.181 0.010 1 99 12 12 VAL N N 120.273 0.010 1 100 13 13 ASP H H 8.229 0.010 1 101 13 13 ASP C C 178.458 0.010 1 102 13 13 ASP CA C 55.994 0.010 1 103 13 13 ASP CB C 38.050 0.010 1 104 13 13 ASP N N 119.461 0.010 1 105 14 14 LEU H H 8.097 0.010 1 106 14 14 LEU HA H 4.039 0.010 1 107 14 14 LEU C C 178.684 0.010 1 108 14 14 LEU CA C 57.286 0.010 1 109 14 14 LEU CB C 40.864 0.010 1 110 14 14 LEU N N 121.016 0.010 1 111 15 15 MET H H 8.227 0.010 1 112 15 15 MET C C 179.029 0.010 1 113 15 15 MET CA C 58.210 0.010 1 114 15 15 MET N N 119.202 0.010 1 115 16 16 MET H H 8.268 0.010 1 116 16 16 MET C C 178.813 0.010 1 117 16 16 MET CA C 57.068 0.010 1 118 16 16 MET N N 117.775 0.010 1 119 17 17 LYS HA H 4.419 0.010 1 120 17 17 LYS C C 178.250 0.010 1 121 17 17 LYS CA C 57.889 0.010 1 122 18 18 LEU H H 8.084 0.010 1 123 18 18 LEU HA H 4.220 0.010 1 124 18 18 LEU HB2 H 2.032 0.010 2 125 18 18 LEU HB3 H 2.032 0.010 2 126 18 18 LEU HD1 H 0.990 0.010 2 127 18 18 LEU HD2 H 0.990 0.010 2 128 18 18 LEU CA C 55.410 0.010 1 129 18 18 LEU CB C 42.415 0.010 1 130 18 18 LEU N N 117.110 0.010 1 131 19 19 GLY H H 7.868 0.010 1 132 19 19 GLY HA2 H 4.471 0.010 2 133 19 19 GLY HA3 H 4.051 0.010 2 134 19 19 GLY CA C 44.540 0.010 1 135 19 19 GLY N N 108.175 0.010 1 136 20 20 LEU H H 8.385 0.010 1 137 20 20 LEU HA H 4.760 0.010 1 138 20 20 LEU HB2 H 1.746 0.010 2 139 20 20 LEU HB3 H 1.746 0.010 2 140 20 20 LEU CA C 56.999 0.010 1 141 20 20 LEU CB C 41.663 0.010 1 142 20 20 LEU N N 120.055 0.010 1 143 24 24 SER H H 8.347 0.010 1 144 24 24 SER CA C 62.168 0.010 1 145 24 24 SER CB C 64.987 0.010 1 146 24 24 SER N N 115.435 0.010 1 147 25 25 MET HB2 H 2.273 0.010 2 148 25 25 MET HB3 H 2.273 0.010 2 149 25 25 MET C C 177.219 0.010 1 150 25 25 MET CA C 58.463 0.010 1 151 26 26 LEU H H 7.851 0.010 1 152 26 26 LEU HA H 4.230 0.010 1 153 26 26 LEU HB2 H 1.867 0.010 2 154 26 26 LEU HB3 H 1.867 0.010 2 155 26 26 LEU CA C 57.171 0.010 1 156 26 26 LEU CB C 40.577 0.010 1 157 26 26 LEU N N 119.549 0.010 1 158 27 27 LEU H H 8.305 0.010 1 159 27 27 LEU HA H 4.276 0.010 1 160 27 27 LEU HB2 H 1.935 0.010 2 161 27 27 LEU HB3 H 1.935 0.010 2 162 27 27 LEU CA C 56.609 0.010 1 163 27 27 LEU CB C 39.562 0.010 1 164 27 27 LEU N N 119.492 0.010 1 165 28 28 ALA H H 8.255 0.010 1 166 28 28 ALA HA H 4.207 0.010 1 167 28 28 ALA HB H 1.602 0.010 1 168 28 28 ALA C C 178.932 0.010 1 169 28 28 ALA CA C 54.821 0.010 1 170 28 28 ALA CB C 17.488 0.010 1 171 28 28 ALA N N 120.360 0.010 1 172 29 29 LEU H H 7.981 0.010 1 173 29 29 LEU HA H 4.001 0.010 1 174 29 29 LEU HB2 H 1.825 0.010 2 175 29 29 LEU HB3 H 1.825 0.010 2 176 29 29 LEU HD1 H 0.940 0.010 2 177 29 29 LEU HD2 H 0.940 0.010 2 178 29 29 LEU HG H 1.523 0.010 1 179 29 29 LEU C C 178.102 0.010 1 180 29 29 LEU CA C 57.401 0.010 1 181 29 29 LEU CB C 40.635 0.010 1 182 29 29 LEU N N 116.785 0.010 1 183 30 30 ALA H H 8.374 0.010 1 184 30 30 ALA HA H 3.963 0.010 1 185 30 30 ALA HB H 1.367 0.010 1 186 30 30 ALA C C 178.856 0.010 1 187 30 30 ALA CA C 54.759 0.010 1 188 30 30 ALA CB C 16.857 0.010 1 189 30 30 ALA N N 120.649 0.010 1 190 31 31 LEU H H 8.210 0.010 1 191 31 31 LEU HA H 4.488 0.010 1 192 31 31 LEU HB2 H 1.752 0.010 2 193 31 31 LEU HB3 H 1.752 0.010 2 194 31 31 LEU HD1 H 1.002 0.010 2 195 31 31 LEU HD2 H 1.002 0.010 2 196 31 31 LEU C C 178.436 0.010 1 197 31 31 LEU CA C 57.487 0.010 1 198 31 31 LEU CB C 40.429 0.010 1 199 31 31 LEU N N 117.007 0.010 1 200 32 32 VAL H H 8.027 0.010 1 201 32 32 VAL HB H 1.836 0.010 1 202 32 32 VAL C C 177.489 0.010 1 203 32 32 VAL CA C 66.418 0.010 1 204 32 32 VAL CB C 29.398 0.010 1 205 32 32 VAL N N 119.304 0.010 1 206 33 33 VAL H H 8.237 0.010 1 207 33 33 VAL HB H 1.812 0.010 1 208 33 33 VAL C C 177.741 0.010 1 209 33 33 VAL N N 118.896 0.010 1 210 34 34 LEU H H 8.532 0.010 1 211 34 34 LEU HA H 3.985 0.010 1 212 34 34 LEU HB2 H 1.805 0.010 2 213 34 34 LEU HB3 H 1.805 0.010 2 214 34 34 LEU HD1 H 0.891 0.010 2 215 34 34 LEU HD2 H 0.891 0.010 2 216 34 34 LEU C C 177.909 0.010 1 217 34 34 LEU CA C 57.487 0.010 1 218 34 34 LEU CB C 40.816 0.010 1 219 34 34 LEU N N 119.461 0.010 1 220 35 35 ALA H H 8.483 0.010 1 221 35 35 ALA HA H 3.991 0.010 1 222 35 35 ALA HB H 1.573 0.010 1 223 35 35 ALA C C 179.309 0.010 1 224 35 35 ALA CA C 54.960 0.010 1 225 35 35 ALA CB C 17.268 0.010 1 226 35 35 ALA N N 120.870 0.010 1 227 36 36 ILE H H 8.114 0.010 1 228 36 36 ILE HA H 3.601 0.010 1 229 36 36 ILE HB H 2.172 0.010 1 230 36 36 ILE C C 178.135 0.010 1 231 36 36 ILE CA C 64.867 0.010 1 232 36 36 ILE CB C 36.129 0.010 1 233 36 36 ILE N N 118.008 0.010 1 234 37 37 VAL H H 8.518 0.010 1 235 37 37 VAL HA H 3.670 0.010 1 236 37 37 VAL HB H 2.376 0.010 1 237 37 37 VAL C C 178.012 0.010 1 238 37 37 VAL CA C 66.562 0.010 1 239 37 37 VAL CB C 30.124 0.010 1 240 37 37 VAL N N 120.374 0.010 1 241 38 38 VAL H H 8.832 0.010 1 242 38 38 VAL HA H 3.988 0.010 1 243 38 38 VAL HB H 2.336 0.010 1 244 38 38 VAL C C 177.585 0.010 1 245 38 38 VAL CA C 66.734 0.010 1 246 38 38 VAL CB C 30.067 0.010 1 247 38 38 VAL N N 119.897 0.010 1 248 39 39 GLN H H 8.458 0.010 1 249 39 39 GLN HA H 4.099 0.010 1 250 39 39 GLN HB2 H 2.384 0.010 2 251 39 39 GLN HB3 H 2.384 0.010 2 252 39 39 GLN C C 179.492 0.010 1 253 39 39 GLN CA C 59.124 0.010 1 254 39 39 GLN CB C 26.793 0.010 1 255 39 39 GLN N N 119.860 0.010 1 256 40 40 MET H H 8.744 0.010 1 257 40 40 MET HA H 4.211 0.010 1 258 40 40 MET HB2 H 2.408 0.010 2 259 40 40 MET HB3 H 2.408 0.010 2 260 40 40 MET HE H 2.146 0.010 2 261 40 40 MET C C 178.054 0.010 1 262 40 40 MET CA C 58.406 0.010 1 263 40 40 MET CB C 30.124 0.010 1 264 40 40 MET N N 120.744 0.010 1 265 41 41 ALA H H 8.782 0.010 1 266 41 41 ALA HA H 4.103 0.010 1 267 41 41 ALA HB H 1.589 0.010 1 268 41 41 ALA C C 179.516 0.010 1 269 41 41 ALA CA C 55.223 0.010 1 270 41 41 ALA CB C 17.546 0.010 1 271 41 41 ALA N N 122.929 0.010 1 272 42 42 VAL H H 8.835 0.010 1 273 42 42 VAL HA H 3.599 0.010 1 274 42 42 VAL HB H 2.320 0.010 1 275 42 42 VAL C C 177.899 0.010 1 276 42 42 VAL CA C 66.538 0.010 1 277 42 42 VAL CB C 30.641 0.010 1 278 42 42 VAL N N 117.632 0.010 1 279 43 43 THR H H 8.143 0.010 1 280 43 43 THR HA H 4.719 0.010 1 281 43 43 THR HB H 4.361 0.010 1 282 43 43 THR C C 176.508 0.010 1 283 43 43 THR CA C 66.538 0.010 1 284 43 43 THR CB C 68.146 0.010 1 285 43 43 THR N N 115.216 0.010 1 286 44 44 MET H H 8.331 0.010 1 287 44 44 MET HA H 4.351 0.010 1 288 44 44 MET HB2 H 2.154 0.010 2 289 44 44 MET HB3 H 2.154 0.010 2 290 44 44 MET C C 178.296 0.010 1 291 44 44 MET CA C 58.119 0.010 1 292 44 44 MET CB C 31.485 0.010 1 293 44 44 MET N N 120.331 0.010 1 294 45 45 VAL H H 8.166 0.010 1 295 45 45 VAL HA H 3.961 0.010 1 296 45 45 VAL HB H 2.130 0.010 1 297 45 45 VAL C C 177.855 0.010 1 298 45 45 VAL CA C 64.872 0.010 1 299 45 45 VAL CB C 31.043 0.010 1 300 45 45 VAL N N 118.764 0.010 1 301 46 46 LEU H H 8.179 0.010 1 302 46 46 LEU HA H 4.349 0.010 1 303 46 46 LEU HB2 H 1.840 0.010 2 304 46 46 LEU HB3 H 1.840 0.010 2 305 46 46 LEU C C 178.124 0.010 1 306 46 46 LEU N N 118.291 0.010 1 307 47 47 HIS H H 7.903 0.010 1 308 47 47 HIS HA H 4.833 0.010 1 309 47 47 HIS HB2 H 3.459 0.010 2 310 47 47 HIS HB3 H 3.592 0.010 2 311 47 47 HIS C C 175.367 0.010 1 312 47 47 HIS CA C 55.453 0.010 1 313 47 47 HIS CB C 27.195 0.010 1 314 47 47 HIS N N 114.583 0.010 1 315 48 48 GLY H H 8.293 0.010 1 316 48 48 GLY HA2 H 4.129 0.010 2 317 48 48 GLY HA3 H 4.129 0.010 2 318 48 48 GLY C C 174.171 0.010 1 319 48 48 GLY CA C 45.459 0.010 1 320 48 48 GLY N N 108.497 0.010 1 321 49 49 GLN H H 8.107 0.010 1 322 49 49 GLN HA H 4.208 0.010 1 323 49 49 GLN HB2 H 2.210 0.010 2 324 49 49 GLN HB3 H 2.210 0.010 2 325 49 49 GLN HG2 H 2.702 0.010 2 326 49 49 GLN HG3 H 2.702 0.010 2 327 49 49 GLN C C 175.636 0.010 1 328 49 49 GLN CA C 55.338 0.010 1 329 49 49 GLN CB C 28.746 0.010 1 330 49 49 GLN N N 119.291 0.010 1 331 50 50 VAL H H 8.127 0.010 1 332 50 50 VAL HA H 4.200 0.010 1 333 50 50 VAL HB H 2.130 0.010 1 334 50 50 VAL HG1 H 1.039 0.010 2 335 50 50 VAL HG2 H 1.039 0.010 2 336 50 50 VAL C C 176.045 0.010 1 337 50 50 VAL CA C 61.795 0.010 1 338 50 50 VAL CB C 31.503 0.010 1 339 50 50 VAL N N 120.114 0.010 1 340 51 51 GLU H H 8.509 0.010 1 341 51 51 GLU HA H 4.438 0.010 1 342 51 51 GLU HB2 H 2.198 0.010 2 343 51 51 GLU HB3 H 2.198 0.010 2 344 51 51 GLU HG2 H 2.482 0.010 2 345 51 51 GLU HG3 H 2.482 0.010 2 346 51 51 GLU C C 176.250 0.010 1 347 51 51 GLU CA C 56.544 0.010 1 348 51 51 GLU CB C 27.884 0.010 1 349 51 51 GLU N N 123.685 0.010 1 350 52 52 SER H H 8.136 0.010 1 351 52 52 SER HA H 4.513 0.010 1 352 52 52 SER HB2 H 4.049 0.010 2 353 52 52 SER HB3 H 4.049 0.010 2 354 52 52 SER C C 175.834 0.010 1 355 52 52 SER CA C 58.956 0.010 1 356 52 52 SER CB C 62.929 0.010 1 357 52 52 SER N N 114.860 0.010 1 358 53 53 ILE H H 8.263 0.010 1 359 53 53 ILE HA H 4.049 0.010 1 360 53 53 ILE HB H 2.091 0.010 1 361 53 53 ILE C C 176.756 0.010 1 362 53 53 ILE CA C 62.287 0.010 1 363 53 53 ILE CB C 36.557 0.010 1 364 53 53 ILE N N 122.087 0.010 1 365 54 54 ASP H H 8.257 0.010 1 366 54 54 ASP HA H 4.502 0.010 1 367 54 54 ASP HB2 H 2.845 0.010 2 368 54 54 ASP HB3 H 2.845 0.010 2 369 54 54 ASP C C 178.641 0.010 1 370 54 54 ASP CA C 57.004 0.010 1 371 54 54 ASP CB C 39.141 0.010 1 372 54 54 ASP N N 121.260 0.010 1 373 55 55 VAL H H 7.851 0.010 1 374 55 55 VAL HA H 3.939 0.010 1 375 55 55 VAL HB H 2.089 0.010 1 376 55 55 VAL C C 177.911 0.010 1 377 55 55 VAL CA C 65.155 0.010 1 378 55 55 VAL CB C 30.641 0.010 1 379 55 55 VAL N N 121.157 0.010 1 380 56 56 ILE H H 7.746 0.010 1 381 56 56 ILE HA H 3.812 0.010 1 382 56 56 ILE HB H 1.995 0.010 1 383 56 56 ILE C C 177.585 0.010 1 384 56 56 ILE CA C 64.035 0.010 1 385 56 56 ILE CB C 36.212 0.010 1 386 56 56 ILE N N 119.837 0.010 1 387 57 57 ARG H H 8.494 0.010 1 388 57 57 ARG HA H 3.995 0.010 1 389 57 57 ARG HB2 H 2.117 0.010 2 390 57 57 ARG HB3 H 2.117 0.010 2 391 57 57 ARG C C 177.682 0.010 1 392 57 57 ARG CA C 60.564 0.010 1 393 57 57 ARG CB C 29.033 0.010 1 394 57 57 ARG N N 119.632 0.010 1 395 58 58 SER H H 7.981 0.010 1 396 58 58 SER HA H 4.405 0.010 1 397 58 58 SER HB2 H 4.163 0.010 2 398 58 58 SER HB3 H 4.163 0.010 2 399 58 58 SER C C 177.432 0.010 1 400 58 58 SER CA C 61.364 0.010 1 401 58 58 SER CB C 62.575 0.010 1 402 58 58 SER N N 114.224 0.010 1 403 59 59 ILE H H 8.126 0.010 1 404 59 59 ILE HA H 3.963 0.010 1 405 59 59 ILE HB H 2.053 0.010 1 406 59 59 ILE C C 177.758 0.010 1 407 59 59 ILE CA C 63.834 0.010 1 408 59 59 ILE CB C 36.959 0.010 1 409 59 59 ILE N N 122.910 0.010 1 410 60 60 PHE H H 8.364 0.010 1 411 60 60 PHE HA H 3.976 0.010 1 412 60 60 PHE HB2 H 3.173 0.010 2 413 60 60 PHE HB3 H 3.173 0.010 2 414 60 60 PHE C C 176.885 0.010 1 415 60 60 PHE CA C 61.254 0.010 1 416 60 60 PHE CB C 38.165 0.010 1 417 60 60 PHE N N 119.452 0.010 1 418 61 61 PHE H H 8.600 0.010 1 419 61 61 PHE HA H 4.313 0.010 1 420 61 61 PHE HB2 H 3.313 0.010 2 421 61 61 PHE HB3 H 3.313 0.010 2 422 61 61 PHE C C 178.184 0.010 1 423 61 61 PHE CA C 60.129 0.010 1 424 61 61 PHE CB C 37.361 0.010 1 425 61 61 PHE N N 117.106 0.010 1 426 62 62 GLY H H 8.047 0.010 1 427 62 62 GLY HA2 H 3.997 0.010 2 428 62 62 GLY HA3 H 3.997 0.010 2 429 62 62 GLY C C 175.744 0.010 1 430 62 62 GLY CA C 46.148 0.010 1 431 62 62 GLY N N 106.595 0.010 1 432 63 63 LEU H H 7.884 0.010 1 433 63 63 LEU HA H 4.303 0.010 1 434 63 63 LEU HB2 H 1.986 0.010 2 435 63 63 LEU HB3 H 1.986 0.010 2 436 63 63 LEU C C 178.375 0.010 1 437 63 63 LEU CA C 56.429 0.010 1 438 63 63 LEU CB C 41.152 0.010 1 439 63 63 LEU N N 120.955 0.010 1 440 64 64 LEU H H 7.651 0.010 1 441 64 64 LEU HA H 4.060 0.010 1 442 64 64 LEU HB2 H 1.781 0.010 2 443 64 64 LEU HB3 H 1.781 0.010 2 444 64 64 LEU C C 176.271 0.010 1 445 64 64 LEU CA C 55.821 0.010 1 446 64 64 LEU CB C 40.807 0.010 1 447 64 64 LEU N N 117.669 0.010 1 448 65 65 ILE H H 7.094 0.010 1 449 65 65 ILE HA H 4.452 0.010 1 450 65 65 ILE C C 176.864 0.010 1 451 65 65 ILE CA C 60.277 0.010 1 452 65 65 ILE CB C 36.787 0.010 1 453 65 65 ILE N N 110.458 0.010 1 454 66 66 THR H H 7.549 0.010 1 455 66 66 THR HA H 4.649 0.010 1 456 66 66 THR HB H 4.026 0.010 1 457 66 66 THR C C 173.827 0.010 1 458 66 66 THR CA C 60.335 0.010 1 459 66 66 THR CB C 69.007 0.010 1 460 66 66 THR N N 116.409 0.010 1 461 67 67 PRO HD2 H 3.406 0.010 2 462 67 67 PRO HD3 H 3.406 0.010 2 463 67 67 PRO C C 179.218 0.010 1 464 67 67 PRO CA C 65.159 0.010 1 465 67 67 PRO CB C 30.698 0.010 1 466 68 68 TRP H H 7.600 0.010 1 467 68 68 TRP HA H 4.339 0.010 1 468 68 68 TRP HB2 H 3.366 0.010 2 469 68 68 TRP HB3 H 3.366 0.010 2 470 68 68 TRP C C 177.490 0.010 1 471 68 68 TRP CA C 58.727 0.010 1 472 68 68 TRP CB C 28.344 0.010 1 473 68 68 TRP N N 116.048 0.010 1 474 69 69 ALA H H 7.517 0.010 1 475 69 69 ALA HA H 4.168 0.010 1 476 69 69 ALA HB H 1.492 0.010 1 477 69 69 ALA C C 179.136 0.010 1 478 69 69 ALA CA C 55.453 0.010 1 479 69 69 ALA CB C 17.890 0.010 1 480 69 69 ALA N N 123.179 0.010 1 481 70 70 VAL H H 7.927 0.010 1 482 70 70 VAL HA H 3.716 0.010 1 483 70 70 VAL HB H 2.190 0.010 1 484 70 70 VAL HG1 H 1.135 0.010 2 485 70 70 VAL HG2 H 1.135 0.010 2 486 70 70 VAL C C 178.918 0.010 1 487 70 70 VAL CA C 66.021 0.010 1 488 70 70 VAL CB C 30.584 0.010 1 489 70 70 VAL N N 117.342 0.010 1 490 71 71 TYR H H 8.016 0.010 1 491 71 71 TYR HB2 H 3.188 0.010 2 492 71 71 TYR HB3 H 3.275 0.010 2 493 71 71 TYR C C 177.952 0.010 1 494 71 71 TYR CA C 60.560 0.010 1 495 71 71 TYR CB C 37.189 0.010 1 496 71 71 TYR N N 121.782 0.010 1 497 72 72 PHE H H 8.534 0.010 1 498 72 72 PHE HA H 4.186 0.010 1 499 72 72 PHE HB2 H 3.284 0.010 2 500 72 72 PHE HB3 H 3.284 0.010 2 501 72 72 PHE C C 177.241 0.010 1 502 72 72 PHE CA C 60.531 0.010 1 503 72 72 PHE CB C 38.280 0.010 1 504 72 72 PHE N N 119.999 0.010 1 505 73 73 LEU H H 8.649 0.010 1 506 73 73 LEU HA H 3.994 0.010 1 507 73 73 LEU HB2 H 1.979 0.010 2 508 73 73 LEU HB3 H 1.979 0.010 2 509 73 73 LEU C C 178.364 0.010 1 510 73 73 LEU CA C 57.372 0.010 1 511 73 73 LEU CB C 40.233 0.010 1 512 73 73 LEU N N 118.899 0.010 1 513 74 74 SER H H 8.034 0.010 1 514 74 74 SER HA H 4.233 0.010 1 515 74 74 SER HB2 H 4.080 0.010 2 516 74 74 SER HB3 H 4.080 0.010 2 517 74 74 SER C C 176.519 0.010 1 518 74 74 SER CA C 61.278 0.010 1 519 74 74 SER CB C 61.907 0.010 1 520 74 74 SER N N 114.705 0.010 1 521 75 75 VAL H H 7.636 0.010 1 522 75 75 VAL HA H 3.869 0.010 1 523 75 75 VAL HB H 2.171 0.010 1 524 75 75 VAL HG1 H 0.867 0.010 2 525 75 75 VAL HG2 H 0.867 0.010 2 526 75 75 VAL C C 178.307 0.010 1 527 75 75 VAL CA C 65.040 0.010 1 528 75 75 VAL CB C 30.650 0.010 1 529 75 75 VAL N N 123.144 0.010 1 530 76 76 VAL H H 7.934 0.010 1 531 76 76 VAL HA H 4.148 0.010 1 532 76 76 VAL HB H 2.190 0.010 1 533 76 76 VAL C C 177.848 0.010 1 534 76 76 VAL CA C 66.131 0.010 1 535 76 76 VAL CB C 30.450 0.010 1 536 76 76 VAL N N 120.227 0.010 1 537 77 77 VAL H H 8.412 0.010 1 538 77 77 VAL HA H 4.231 0.010 1 539 77 77 VAL HB H 2.247 0.010 1 540 77 77 VAL HG1 H 0.940 0.010 1 541 77 77 VAL HG2 H 1.105 0.010 1 542 77 77 VAL C C 177.902 0.010 1 543 77 77 VAL CA C 66.562 0.010 1 544 77 77 VAL CB C 30.450 0.010 1 545 77 77 VAL N N 119.254 0.010 1 546 78 78 GLU H H 7.843 0.010 1 547 78 78 GLU HA H 4.207 0.010 1 548 78 78 GLU HB2 H 2.286 0.010 2 549 78 78 GLU HB3 H 2.286 0.010 2 550 78 78 GLU C C 179.039 0.010 1 551 78 78 GLU CA C 58.727 0.010 1 552 78 78 GLU CB C 27.151 0.010 1 553 78 78 GLU N N 119.520 0.010 1 554 79 79 GLN H H 8.151 0.010 1 555 79 79 GLN HA H 4.231 0.010 1 556 79 79 GLN HB2 H 2.215 0.010 2 557 79 79 GLN HB3 H 2.215 0.010 2 558 79 79 GLN C C 179.556 0.010 1 559 79 79 GLN CA C 57.463 0.010 1 560 79 79 GLN CB C 26.968 0.010 1 561 79 79 GLN N N 118.028 0.010 1 562 80 80 LEU H H 8.546 0.010 1 563 80 80 LEU HA H 4.144 0.010 1 564 80 80 LEU HB2 H 2.058 0.010 2 565 80 80 LEU HB3 H 2.058 0.010 2 566 80 80 LEU C C 179.029 0.010 1 567 80 80 LEU CA C 57.401 0.010 1 568 80 80 LEU CB C 40.462 0.010 1 569 80 80 LEU N N 122.275 0.010 1 570 81 81 GLU H H 8.435 0.010 1 571 81 81 GLU HA H 4.181 0.010 1 572 81 81 GLU C C 179.610 0.010 1 573 81 81 GLU CA C 60.220 0.010 1 574 81 81 GLU CB C 31.962 0.010 1 575 81 81 GLU N N 118.464 0.010 1 576 82 82 GLU H H 8.223 0.010 1 577 82 82 GLU HA H 4.207 0.010 1 578 82 82 GLU C C 178.512 0.010 1 579 82 82 GLU CA C 57.578 0.010 1 580 82 82 GLU CB C 27.827 0.010 1 581 82 82 GLU N N 118.834 0.010 1 582 83 83 SER H H 8.020 0.010 1 583 83 83 SER HA H 4.103 0.010 1 584 83 83 SER HB2 H 4.664 0.010 2 585 83 83 SER HB3 H 4.664 0.010 2 586 83 83 SER C C 178.512 0.010 1 587 83 83 SER CA C 60.162 0.010 1 588 83 83 SER CB C 63.149 0.010 1 589 83 83 SER N N 115.257 0.010 1 590 84 84 ARG H H 7.862 0.010 1 591 84 84 ARG HA H 4.017 0.010 1 592 84 84 ARG C C 178.059 0.010 1 593 84 84 ARG CA C 60.105 0.010 1 594 84 84 ARG CB C 28.975 0.010 1 595 84 84 ARG N N 122.717 0.010 1 596 85 85 GLN H H 8.500 0.010 1 597 85 85 GLN HA H 4.171 0.010 1 598 85 85 GLN HB2 H 2.304 0.010 2 599 85 85 GLN HB3 H 2.304 0.010 2 600 85 85 GLN C C 178.716 0.010 1 601 85 85 GLN CA C 58.612 0.010 1 602 85 85 GLN CB C 27.195 0.010 1 603 85 85 GLN N N 119.100 0.010 1 604 86 86 ARG H H 8.058 0.010 1 605 86 86 ARG HA H 4.243 0.010 1 606 86 86 ARG HB2 H 2.015 0.010 2 607 86 86 ARG HB3 H 2.015 0.010 2 608 86 86 ARG C C 178.781 0.010 1 609 86 86 ARG CA C 58.612 0.010 1 610 86 86 ARG CB C 29.263 0.010 1 611 86 86 ARG N N 120.149 0.010 1 612 87 87 LEU H H 8.280 0.010 1 613 87 87 LEU HA H 4.697 0.010 1 614 87 87 LEU HB2 H 1.932 0.010 2 615 87 87 LEU HB3 H 1.932 0.010 2 616 87 87 LEU C C 178.501 0.010 1 617 87 87 LEU CA C 56.826 0.010 1 618 87 87 LEU CB C 40.577 0.010 1 619 87 87 LEU N N 119.365 0.010 1 620 88 88 SER H H 8.308 0.010 1 621 88 88 SER HA H 4.211 0.010 1 622 88 88 SER HB2 H 4.141 0.010 2 623 88 88 SER HB3 H 4.141 0.010 2 624 88 88 SER CA C 61.364 0.010 1 625 88 88 SER CB C 61.773 0.010 1 626 88 88 SER N N 115.098 0.010 1 627 89 89 ARG H H 7.805 0.010 1 628 89 89 ARG HA H 4.265 0.010 1 629 89 89 ARG HB2 H 2.085 0.010 2 630 89 89 ARG HB3 H 2.085 0.010 2 631 89 89 ARG HG2 H 1.916 0.010 2 632 89 89 ARG HG3 H 1.916 0.010 2 633 89 89 ARG C C 178.891 0.010 1 634 89 89 ARG CA C 58.497 0.010 1 635 89 89 ARG CB C 28.803 0.010 1 636 89 89 ARG N N 120.985 0.010 1 637 90 90 LEU H H 7.831 0.010 1 638 90 90 LEU HA H 4.243 0.010 1 639 90 90 LEU HB2 H 1.963 0.010 2 640 90 90 LEU HB3 H 1.963 0.010 2 641 90 90 LEU C C 178.404 0.010 1 642 90 90 LEU CA C 57.573 0.010 1 643 90 90 LEU CB C 40.462 0.010 1 644 90 90 LEU N N 121.355 0.010 1 645 91 91 VAL H H 8.268 0.010 1 646 91 91 VAL HA H 3.632 0.010 1 647 91 91 VAL HB H 2.302 0.010 1 648 91 91 VAL C C 177.769 0.010 1 649 91 91 VAL CA C 66.590 0.010 1 650 91 91 VAL CB C 30.411 0.010 1 651 91 91 VAL N N 118.952 0.010 1 652 92 92 GLN H H 8.015 0.010 1 653 92 92 GLN HA H 4.175 0.010 1 654 92 92 GLN HB2 H 2.318 0.010 2 655 92 92 GLN HB3 H 2.318 0.010 2 656 92 92 GLN C C 178.850 0.010 1 657 92 92 GLN CA C 58.492 0.010 1 658 92 92 GLN CB C 27.195 0.010 1 659 92 92 GLN N N 119.011 0.010 1 660 93 93 LYS H H 7.926 0.010 1 661 93 93 LYS HA H 4.782 0.010 1 662 93 93 LYS HB2 H 2.200 0.010 2 663 93 93 LYS HB3 H 2.200 0.010 2 664 93 93 LYS C C 179.169 0.010 1 665 93 93 LYS CA C 57.910 0.010 1 666 93 93 LYS CB C 30.526 0.010 1 667 93 93 LYS N N 120.085 0.010 1 668 94 94 LEU H H 8.310 0.010 1 669 94 94 LEU HA H 4.231 0.010 1 670 94 94 LEU HB2 H 2.066 0.010 2 671 94 94 LEU HB3 H 2.066 0.010 2 672 94 94 LEU C C 179.104 0.010 1 673 94 94 LEU CA C 57.372 0.010 1 674 94 94 LEU CB C 40.405 0.010 1 675 94 94 LEU N N 120.473 0.010 1 676 95 95 GLU H H 8.477 0.010 1 677 95 95 GLU HA H 4.158 0.010 1 678 95 95 GLU HB2 H 2.295 0.010 2 679 95 95 GLU HB3 H 2.115 0.010 2 680 95 95 GLU HG2 H 2.664 0.010 2 681 95 95 GLU HG3 H 2.524 0.010 2 682 95 95 GLU C C 178.899 0.010 1 683 95 95 GLU CA C 58.549 0.010 1 684 95 95 GLU CB C 27.137 0.010 1 685 95 95 GLU N N 118.623 0.010 1 686 96 96 GLU H H 8.076 0.010 1 687 96 96 GLU HA H 4.221 0.010 1 688 96 96 GLU HB2 H 2.015 0.010 2 689 96 96 GLU HB3 H 2.015 0.010 2 690 96 96 GLU C C 179.072 0.010 1 691 96 96 GLU CA C 58.439 0.010 1 692 96 96 GLU CB C 26.793 0.010 1 693 96 96 GLU N N 119.997 0.010 1 694 97 97 MET H H 8.178 0.010 1 695 97 97 MET HA H 4.238 0.010 1 696 97 97 MET HB2 H 2.341 0.010 2 697 97 97 MET HB3 H 2.341 0.010 2 698 97 97 MET CA C 58.463 0.010 1 699 97 97 MET CB C 28.056 0.010 1 700 97 97 MET N N 118.694 0.010 1 701 98 98 ARG H H 8.134 0.010 1 702 98 98 ARG HA H 4.200 0.010 1 703 98 98 ARG HB2 H 2.275 0.010 2 704 98 98 ARG HB3 H 2.275 0.010 2 705 98 98 ARG C C 177.538 0.010 1 706 98 98 ARG CA C 58.095 0.010 1 707 98 98 ARG CB C 28.975 0.010 1 708 98 98 ARG N N 119.472 0.010 1 709 99 99 GLU H H 7.958 0.010 1 710 99 99 GLU HA H 4.276 0.010 1 711 99 99 GLU HB2 H 2.187 0.010 2 712 99 99 GLU HB3 H 2.187 0.010 2 713 99 99 GLU HG2 H 2.634 0.010 2 714 99 99 GLU HG3 H 2.464 0.010 2 715 99 99 GLU C C 177.333 0.010 1 716 99 99 GLU CA C 57.061 0.010 1 717 99 99 GLU CB C 27.827 0.010 1 718 99 99 GLU N N 117.970 0.010 1 719 100 100 ARG H H 7.878 0.010 1 720 100 100 ARG HA H 4.405 0.010 1 721 100 100 ARG HB2 H 1.988 0.010 2 722 100 100 ARG HB3 H 1.988 0.010 2 723 100 100 ARG C C 176.627 0.010 1 724 100 100 ARG CA C 56.544 0.010 1 725 100 100 ARG CB C 30.076 0.010 1 726 100 100 ARG N N 119.078 0.010 1 727 101 101 ASP H H 8.291 0.010 1 728 101 101 ASP HA H 4.729 0.010 1 729 101 101 ASP HB2 H 2.799 0.010 2 730 101 101 ASP HB3 H 2.951 0.010 2 731 101 101 ASP C C 175.707 0.010 1 732 101 101 ASP CA C 53.845 0.010 1 733 101 101 ASP CB C 38.337 0.010 1 734 101 101 ASP N N 118.630 0.010 1 735 102 102 LEU H H 8.075 0.010 1 736 102 102 LEU HA H 4.508 0.010 1 737 102 102 LEU HB2 H 1.773 0.010 2 738 102 102 LEU HB3 H 1.773 0.010 2 739 102 102 LEU C C 177.044 0.010 1 740 102 102 LEU CA C 55.223 0.010 1 741 102 102 LEU CB C 41.381 0.010 1 742 102 102 LEU N N 122.222 0.010 1 743 103 103 SER H H 8.184 0.010 1 744 103 103 SER HA H 4.567 0.010 1 745 103 103 SER HB2 H 3.985 0.010 2 746 103 103 SER HB3 H 3.985 0.010 2 747 103 103 SER C C 174.535 0.010 1 748 103 103 SER CA C 57.980 0.010 1 749 103 103 SER CB C 62.986 0.010 1 750 103 103 SER N N 116.402 0.010 1 751 104 104 LEU H H 8.099 0.010 1 752 104 104 LEU HA H 4.449 0.010 1 753 104 104 LEU HB2 H 1.752 0.010 2 754 104 104 LEU HB3 H 1.752 0.010 2 755 104 104 LEU C C 176.741 0.010 1 756 104 104 LEU CA C 55.051 0.010 1 757 104 104 LEU CB C 41.496 0.010 1 758 104 104 LEU N N 123.592 0.010 1 759 105 105 ASN H H 8.338 0.010 1 760 105 105 ASN HA H 4.773 0.010 1 761 105 105 ASN HB2 H 2.939 0.010 2 762 105 105 ASN HB3 H 2.863 0.010 2 763 105 105 ASN C C 175.313 0.010 1 764 105 105 ASN CA C 53.328 0.010 1 765 105 105 ASN CB C 38.165 0.010 1 766 105 105 ASN N N 119.696 0.010 1 767 106 106 VAL H H 7.920 0.010 1 768 106 106 VAL HA H 4.147 0.010 1 769 106 106 VAL HB H 2.194 0.010 1 770 106 106 VAL HG1 H 1.042 0.010 2 771 106 106 VAL HG2 H 1.042 0.010 2 772 106 106 VAL C C 175.938 0.010 1 773 106 106 VAL CA C 62.110 0.010 1 774 106 106 VAL CB C 31.905 0.010 1 775 106 106 VAL N N 120.089 0.010 1 776 107 107 GLN H H 8.307 0.010 1 777 107 107 GLN HA H 4.448 0.010 1 778 107 107 GLN HB2 H 2.173 0.010 2 779 107 107 GLN HB3 H 2.173 0.010 2 780 107 107 GLN HG2 H 2.464 0.010 2 781 107 107 GLN HG3 H 2.464 0.010 2 782 107 107 GLN C C 176.605 0.010 1 783 107 107 GLN CA C 55.505 0.010 1 784 107 107 GLN CB C 28.238 0.010 1 785 107 107 GLN N N 122.974 0.010 1 786 108 108 LEU H H 8.272 0.010 1 787 108 108 LEU HA H 4.393 0.010 1 788 108 108 LEU HB2 H 1.795 0.010 2 789 108 108 LEU HB3 H 1.795 0.010 2 790 108 108 LEU C C 177.678 0.010 1 791 108 108 LEU CA C 55.431 0.010 1 792 108 108 LEU CB C 41.209 0.010 1 793 108 108 LEU N N 122.949 0.010 1 794 109 109 LYS H H 8.159 0.010 1 795 109 109 LYS HA H 4.267 0.010 1 796 109 109 LYS HB2 H 1.935 0.010 2 797 109 109 LYS HB3 H 1.935 0.010 2 798 109 109 LYS C C 176.967 0.010 1 799 109 109 LYS CA C 56.982 0.010 1 800 109 109 LYS CB C 31.617 0.010 1 801 109 109 LYS N N 120.211 0.010 1 802 110 110 ASP H H 8.257 0.010 1 803 110 110 ASP HA H 4.681 0.010 1 804 110 110 ASP HB2 H 2.784 0.010 2 805 110 110 ASP HB3 H 2.784 0.010 2 806 110 110 ASP C C 176.842 0.010 1 807 110 110 ASP CA C 54.213 0.010 1 808 110 110 ASP CB C 39.199 0.010 1 809 110 110 ASP N N 119.706 0.010 1 810 111 111 ASN H H 8.178 0.010 1 811 111 111 ASN HA H 4.734 0.010 1 812 111 111 ASN HB2 H 2.866 0.010 2 813 111 111 ASN HB3 H 2.866 0.010 2 814 111 111 ASN C C 175.884 0.010 1 815 111 111 ASN CA C 53.610 0.010 1 816 111 111 ASN CB C 38.519 0.010 1 817 111 111 ASN N N 118.494 0.010 1 818 112 112 ILE H H 8.021 0.010 1 819 112 112 ILE HA H 4.146 0.010 1 820 112 112 ILE HB H 2.034 0.010 1 821 112 112 ILE HG2 H 1.010 0.010 1 822 112 112 ILE C C 176.129 0.010 1 823 112 112 ILE CA C 61.828 0.010 1 824 112 112 ILE CB C 37.131 0.010 1 825 112 112 ILE N N 120.323 0.010 1 826 113 113 ALA H H 8.059 0.010 1 827 113 113 ALA HA H 4.384 0.010 1 828 113 113 ALA HB H 1.524 0.010 1 829 113 113 ALA C C 177.446 0.010 1 830 113 113 ALA CA C 52.409 0.010 1 831 113 113 ALA CB C 18.005 0.010 1 832 113 113 ALA N N 124.742 0.010 1 833 114 114 GLN H H 7.922 0.010 1 834 114 114 GLN HA H 4.413 0.010 1 835 114 114 GLN HB2 H 2.068 0.010 2 836 114 114 GLN HB3 H 2.068 0.010 2 837 114 114 GLN HG2 H 2.476 0.010 2 838 114 114 GLN HG3 H 2.267 0.010 2 839 114 114 GLN C C 175.438 0.010 1 840 114 114 GLN CA C 55.280 0.010 1 841 114 114 GLN CB C 28.525 0.010 1 842 114 114 GLN N N 117.913 0.010 1 843 115 115 LEU H H 7.802 0.010 1 844 115 115 LEU HA H 4.313 0.010 1 845 115 115 LEU HB2 H 1.770 0.010 2 846 115 115 LEU HB3 H 1.770 0.010 2 847 115 115 LEU C C 180.515 0.010 1 848 115 115 LEU CA C 54.902 0.010 1 849 115 115 LEU CB C 41.554 0.010 1 850 115 115 LEU N N 126.118 0.010 1 stop_ save_