data_17236 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; cytochrome c domain of pp3183 protein from Pseudomonas putida ; _BMRB_accession_number 17236 _BMRB_flat_file_name bmr17236.str _Entry_type original _Submission_date 2010-10-04 _Accession_date 2010-10-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'we have studied a Sco domain which is naturally fused with a typical electron transfer molecule, i.e. cyt c, in Pseudomonas putida' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Ciofi-Baffoni Simone . . 4 Kozyreva Tatiana . . 5 Mori Mirko . . 6 Wang Shenlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 "13C chemical shifts" 281 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2011-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sco proteins are involved in electron transfer processes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21181421 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Ciofi-Baffoni Simone . . 4 Kozyreva Tatiana . . 5 Mori Mirko . . 6 Wang Shenlin . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Journal_volume 16 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 391 _Page_last 403 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sco proteins' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cytochrome $cytochrome FE $entity_FE HEC $entity_HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytochrome _Molecular_mass 12147.896 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GSFTSGEQIFRTRCSSCHTV GNTEPGQPGIGPDLLGVTRQ RDANWLVRWLKVPDQMLAEK DPLAMLLFEQYNRLAMPNMR LGDAEVSALISYLEEETARL QTPVTNRGIP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 SER 3 4 PHE 4 5 THR 5 6 SER 6 7 GLY 7 8 GLU 8 9 GLN 9 10 ILE 10 11 PHE 11 12 ARG 12 13 THR 13 14 ARG 14 15 CYS 15 16 SER 16 17 SER 17 18 CYS 18 19 HIS 19 20 THR 20 21 VAL 21 22 GLY 22 23 ASN 23 24 THR 24 25 GLU 25 26 PRO 26 27 GLY 27 28 GLN 28 29 PRO 29 30 GLY 30 31 ILE 31 32 GLY 32 33 PRO 33 34 ASP 34 35 LEU 35 36 LEU 36 37 GLY 37 38 VAL 38 39 THR 39 40 ARG 40 41 GLN 41 42 ARG 42 43 ASP 43 44 ALA 44 45 ASN 45 46 TRP 46 47 LEU 47 48 VAL 48 49 ARG 49 50 TRP 50 51 LEU 51 52 LYS 52 53 VAL 53 54 PRO 54 55 ASP 55 56 GLN 56 57 MET 57 58 LEU 58 59 ALA 59 60 GLU 60 61 LYS 61 62 ASP 62 63 PRO 63 64 LEU 64 65 ALA 65 66 MET 66 67 LEU 67 68 LEU 68 69 PHE 69 70 GLU 70 71 GLN 71 72 TYR 72 73 ASN 73 74 ARG 74 75 LEU 75 76 ALA 76 77 MET 77 78 PRO 78 79 ASN 79 80 MET 80 81 ARG 81 82 LEU 82 83 GLY 83 84 ASP 84 85 ALA 85 86 GLU 86 87 VAL 87 88 SER 88 89 ALA 89 90 LEU 90 91 ILE 91 92 SER 92 93 TYR 93 94 LEU 94 95 GLU 95 96 GLU 96 97 GLU 97 98 THR 98 99 ALA 99 100 ARG 100 101 LEU 101 102 GLN 102 103 THR 103 104 PRO 104 105 VAL 105 106 THR 106 107 ASN 107 108 ARG 108 109 GLY 109 110 ILE 110 111 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2L4D "Cytochrome C Domain Of Pp3183 Protein From Pseudomonas Putida" 100.00 110 100.00 100.00 8.21e-75 GB AAN68791 "SCO1/SenC family protein/cytochrome c [Pseudomonas putida KT2440]" 97.27 327 99.07 100.00 5.06e-69 GB KMU94501 "electron transporter SenC [Pseudomonas putida]" 97.27 327 99.07 100.00 5.06e-69 GB KMY34143 "electron transporter SenC [Pseudomonas putida]" 97.27 327 99.07 100.00 5.06e-69 REF NP_745327 "electron transport protein SCO1/SenC [Pseudomonas putida KT2440]" 97.27 327 99.07 100.00 5.06e-69 REF WP_010954068 "electron transporter SenC [Pseudomonas putida]" 97.27 327 99.07 100.00 5.06e-69 REF WP_020192550 "electron transporter SenC [Pseudomonas putida]" 97.27 327 98.13 99.07 2.73e-68 stop_ save_ ############# # Ligands # ############# save_FE _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FE (III) ION' _BMRB_code FE _PDB_code FE _Molecular_mass 55.845 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 $cytochrome 'Pseudomonas putida' 303 bacteria . Pseudomonas putida 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 $cytochrome 'recombinant technology' . Escherichia coli . pEC86 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 $cytochrome 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytochrome 0.8 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 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 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 308 . 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 Dioxane C 13 'methyl carbons' ppm 0 external direct . . . 1.0 TMS H 1 'methyl protons' ppm 0 external direct . . . 1.0 TMS N 15 'methyl protons' ppm 0 external 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cytochrome _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 7 6 GLY H H 8.68 0.02 1 2 7 6 GLY C C 172.5 0.3 1 3 7 6 GLY CA C 44.3 0.3 1 4 7 6 GLY N N 111.5 0.3 1 5 8 7 GLU H H 8.10 0.02 1 6 8 7 GLU C C 171.1 0.3 1 7 8 7 GLU CA C 56.3 0.3 1 8 8 7 GLU CB C 26.5 0.3 1 9 8 7 GLU N N 121.4 0.3 1 10 9 8 GLN H H 7.29 0.02 1 11 9 8 GLN C C 174.8 0.3 1 12 9 8 GLN CA C 56.1 0.3 1 13 9 8 GLN CB C 25.0 0.3 1 14 9 8 GLN N N 118.4 0.3 1 15 10 9 ILE H H 7.88 0.02 1 16 10 9 ILE HA H 3.05 0.02 1 17 10 9 ILE HB H 1.12 0.02 1 18 10 9 ILE HG12 H 1.46 0.02 2 19 10 9 ILE HG13 H 0.53 0.02 2 20 10 9 ILE C C 176.9 0.3 1 21 10 9 ILE CA C 62.5 0.3 1 22 10 9 ILE CB C 35.0 0.3 1 23 10 9 ILE CD1 C 11.0 0.3 1 24 10 9 ILE CG1 C 25.1 0.3 1 25 10 9 ILE CG2 C 14.1 0.3 1 26 10 9 ILE N N 121.1 0.3 1 27 11 10 PHE H H 8.18 0.02 1 28 11 10 PHE HA H 2.83 0.02 1 29 11 10 PHE HB2 H 2.52 0.02 2 30 11 10 PHE HB3 H 2.11 0.02 2 31 11 10 PHE C C 174.1 0.3 1 32 11 10 PHE CA C 59.6 0.3 1 33 11 10 PHE CB C 36.6 0.3 1 34 11 10 PHE N N 120.2 0.3 1 35 12 11 ARG H H 8.58 0.02 1 36 12 11 ARG C C 175.8 0.3 1 37 12 11 ARG CA C 57.2 0.3 1 38 12 11 ARG CB C 27.3 0.3 1 39 12 11 ARG N N 119.1 0.3 1 40 13 12 THR H H 7.55 0.02 1 41 13 12 THR CA C 61.7 0.3 1 42 13 12 THR CB C 67.2 0.3 1 43 13 12 THR N N 109.1 0.3 1 44 14 13 ARG H H 8.07 0.02 1 45 14 13 ARG C C 173.7 0.3 1 46 14 13 ARG CA C 53.7 0.3 1 47 14 13 ARG CB C 28.7 0.3 1 48 14 13 ARG N N 116.2 0.3 1 49 15 14 CYS H H 7.25 0.02 1 50 15 14 CYS C C 173.9 0.3 1 51 15 14 CYS CA C 50.9 0.3 1 52 15 14 CYS CB C 33.1 0.3 1 53 15 14 CYS N N 115.1 0.3 1 54 16 15 SER H H 7.59 0.02 1 55 16 15 SER C C 175.1 0.3 1 56 16 15 SER CA C 59.2 0.3 1 57 16 15 SER CB C 61.1 0.3 1 58 16 15 SER N N 115.6 0.3 1 59 17 16 SER H H 8.76 0.02 1 60 17 16 SER C C 173.1 0.3 1 61 17 16 SER CA C 58.7 0.3 1 62 17 16 SER CB C 60.2 0.3 1 63 17 16 SER N N 116.7 0.3 1 64 18 17 CYS H H 9.44 0.02 1 65 18 17 CYS HA H 7.11 0.02 1 66 18 17 CYS C C 174.4 0.3 1 67 18 17 CYS CA C 55.9 0.3 1 68 18 17 CYS CB C 38.5 0.3 1 69 18 17 CYS N N 116.9 0.3 1 70 19 18 HIS H H 11.07 0.02 1 71 19 18 HIS C C 174.1 0.3 1 72 19 18 HIS CA C 78.4 0.3 1 73 19 18 HIS CB C 20.9 0.3 1 74 19 18 HIS N N 117.6 0.3 1 75 20 19 THR H H 10.03 0.02 1 76 20 19 THR C C 174.8 0.3 1 77 20 19 THR CA C 58.7 0.3 1 78 20 19 THR CB C 69.5 0.3 1 79 20 19 THR N N 114.8 0.3 1 80 21 20 VAL H H 9.17 0.02 1 81 21 20 VAL C C 172.5 0.3 1 82 21 20 VAL CA C 59.4 0.3 1 83 21 20 VAL CB C 29.3 0.3 1 84 21 20 VAL N N 120.9 0.3 1 85 22 21 GLY H H 10.68 0.02 1 86 22 21 GLY C C 172.3 0.3 1 87 22 21 GLY CA C 43.1 0.3 1 88 22 21 GLY N N 116.6 0.3 1 89 23 22 ASN H H 9.11 0.02 1 90 23 22 ASN C C 171.4 0.3 1 91 23 22 ASN CA C 50.9 0.3 1 92 23 22 ASN CB C 35.4 0.3 1 93 23 22 ASN N N 119.3 0.3 1 94 24 23 THR H H 8.27 0.02 1 95 24 23 THR C C 176.7 0.3 1 96 24 23 THR CA C 59.1 0.3 1 97 24 23 THR CB C 67.2 0.3 1 98 24 23 THR N N 113.8 0.3 1 99 25 24 GLU H H 8.41 0.02 1 100 25 24 GLU C C 172.0 0.3 1 101 25 24 GLU CA C 51.3 0.3 1 102 25 24 GLU CB C 27.2 0.3 1 103 25 24 GLU N N 124.1 0.3 1 104 27 26 GLY H H 8.65 0.02 1 105 27 26 GLY CA C 42.7 0.3 1 106 27 26 GLY N N 109.3 0.3 1 107 28 27 GLN H H 8.00 0.02 1 108 28 27 GLN C C 171.3 0.3 1 109 28 27 GLN CA C 50.6 0.3 1 110 28 27 GLN CB C 26.2 0.3 1 111 28 27 GLN N N 120.2 0.3 1 112 30 29 GLY H H 8.68 0.02 1 113 30 29 GLY C C 175.0 0.3 1 114 30 29 GLY CA C 42.3 0.3 1 115 30 29 GLY N N 109.3 0.3 1 116 31 30 ILE H H 9.09 0.02 1 117 31 30 ILE HA H 3.70 0.02 1 118 31 30 ILE HB H 2.08 0.02 1 119 31 30 ILE C C 171.4 0.3 1 120 31 30 ILE CA C 61.2 0.3 1 121 31 30 ILE CB C 36.1 0.3 1 122 31 30 ILE CD1 C 10.4 0.3 1 123 31 30 ILE CG1 C 25.4 0.3 1 124 31 30 ILE CG2 C 14.8 0.3 1 125 31 30 ILE N N 120.5 0.3 1 126 32 31 GLY H H 8.84 0.02 1 127 32 31 GLY C C 172.9 0.3 1 128 32 31 GLY CA C 39.3 0.3 1 129 32 31 GLY N N 103.6 0.3 1 130 34 33 ASP H H 9.44 0.02 1 131 34 33 ASP HA H 6.17 0.02 1 132 34 33 ASP HB2 H 2.92 0.02 2 133 34 33 ASP HB3 H 3.05 0.02 2 134 34 33 ASP C C 175.4 0.3 1 135 34 33 ASP CA C 53.1 0.3 1 136 34 33 ASP CB C 40.8 0.3 1 137 34 33 ASP N N 124.7 0.3 1 138 35 34 LEU H H 9.46 0.02 1 139 35 34 LEU C C 175.5 0.3 1 140 35 34 LEU CA C 51.2 0.3 1 141 35 34 LEU CB C 40.1 0.3 1 142 35 34 LEU N N 122.3 0.3 1 143 36 35 LEU H H 8.49 0.02 1 144 36 35 LEU C C 174.2 0.3 1 145 36 35 LEU CA C 54.9 0.3 1 146 36 35 LEU CB C 38.5 0.3 1 147 36 35 LEU N N 123.2 0.3 1 148 37 36 GLY H H 7.93 0.02 1 149 37 36 GLY C C 175.8 0.3 1 150 37 36 GLY CA C 43.2 0.3 1 151 37 36 GLY N N 114.3 0.3 1 152 38 37 VAL H H 7.59 0.02 1 153 38 37 VAL C C 173.8 0.3 1 154 38 37 VAL CA C 62.8 0.3 1 155 38 37 VAL CB C 28.0 0.3 1 156 38 37 VAL N N 122.4 0.3 1 157 39 38 THR H H 7.45 0.02 1 158 39 38 THR HA H 3.73 0.02 1 159 39 38 THR HB H 4.17 0.02 1 160 39 38 THR C C 173.1 0.3 1 161 39 38 THR CA C 61.0 0.3 1 162 39 38 THR CB C 64.0 0.3 1 163 39 38 THR CG2 C 20.5 0.3 1 164 39 38 THR N N 108.0 0.3 1 165 40 39 ARG H H 7.16 0.02 1 166 40 39 ARG C C 172.9 0.3 1 167 40 39 ARG CA C 53.3 0.3 1 168 40 39 ARG CB C 27.2 0.3 1 169 40 39 ARG N N 118.6 0.3 1 170 41 40 GLN H H 7.18 0.02 1 171 41 40 GLN C C 174.2 0.3 1 172 41 40 GLN CA C 53.6 0.3 1 173 41 40 GLN CB C 27.7 0.3 1 174 41 40 GLN N N 116.1 0.3 1 175 42 41 ARG H H 7.06 0.02 1 176 42 41 ARG C C 173.0 0.3 1 177 42 41 ARG CA C 49.1 0.3 1 178 42 41 ARG CB C 28.9 0.3 1 179 42 41 ARG N N 114.5 0.3 1 180 43 42 ASP H H 8.47 0.02 1 181 43 42 ASP C C 173.0 0.3 1 182 43 42 ASP CA C 51.8 0.3 1 183 43 42 ASP CB C 39.9 0.3 1 184 43 42 ASP N N 123.0 0.3 1 185 44 43 ALA H H 8.86 0.02 1 186 44 43 ALA C C 174.2 0.3 1 187 44 43 ALA CA C 53.3 0.3 1 188 44 43 ALA CB C 15.8 0.3 1 189 44 43 ALA N N 128.9 0.3 1 190 45 44 ASN H H 8.28 0.02 1 191 45 44 ASN C C 173.0 0.3 1 192 45 44 ASN CA C 53.2 0.3 1 193 45 44 ASN N N 113.8 0.3 1 194 46 45 TRP H H 8.11 0.02 1 195 46 45 TRP C C 175.6 0.3 1 196 46 45 TRP CA C 60.1 0.3 1 197 46 45 TRP CB C 27.2 0.3 1 198 46 45 TRP N N 124.0 0.3 1 199 47 46 LEU H H 8.41 0.02 1 200 47 46 LEU C C 174.0 0.3 1 201 47 46 LEU CA C 55.8 0.3 1 202 47 46 LEU CB C 39.7 0.3 1 203 47 46 LEU N N 117.2 0.3 1 204 48 47 VAL H H 7.78 0.02 1 205 48 47 VAL C C 175.1 0.3 1 206 48 47 VAL CA C 64.0 0.3 1 207 48 47 VAL CB C 29.1 0.3 1 208 48 47 VAL N N 115.8 0.3 1 209 49 48 ARG H H 7.27 0.02 1 210 49 48 ARG C C 174.2 0.3 1 211 49 48 ARG CA C 57.9 0.3 1 212 49 48 ARG CB C 27.1 0.3 1 213 49 48 ARG N N 118.8 0.3 1 214 50 49 TRP H H 9.13 0.02 1 215 50 49 TRP HA H 5.41 0.02 1 216 50 49 TRP HB2 H 3.35 0.02 2 217 50 49 TRP HB3 H 2.56 0.02 2 218 50 49 TRP C C 174.8 0.3 1 219 50 49 TRP CA C 58.5 0.3 1 220 50 49 TRP CB C 27.0 0.3 1 221 50 49 TRP N N 120.6 0.3 1 222 51 50 LEU H H 8.07 0.02 1 223 51 50 LEU C C 174.1 0.3 1 224 51 50 LEU CA C 54.9 0.3 1 225 51 50 LEU CB C 39.0 0.3 1 226 51 50 LEU N N 111.2 0.3 1 227 52 51 LYS H H 8.17 0.02 1 228 52 51 LYS C C 177.2 0.3 1 229 52 51 LYS CA C 57.7 0.3 1 230 52 51 LYS CB C 31.7 0.3 1 231 52 51 LYS N N 118.2 0.3 1 232 53 52 VAL H H 9.50 0.02 1 233 53 52 VAL C C 176.0 0.3 1 234 53 52 VAL CA C 55.7 0.3 1 235 53 52 VAL CB C 30.7 0.3 1 236 53 52 VAL N N 110.8 0.3 1 237 55 54 ASP H H 9.91 0.02 1 238 55 54 ASP C C 177.3 0.3 1 239 55 54 ASP CA C 53.8 0.3 1 240 55 54 ASP CB C 35.8 0.3 1 241 55 54 ASP N N 112.9 0.3 1 242 56 55 GLN H H 7.86 0.02 1 243 56 55 GLN C C 179.0 0.3 1 244 56 55 GLN CA C 56.1 0.3 1 245 56 55 GLN CB C 25.4 0.3 1 246 56 55 GLN N N 122.9 0.3 1 247 57 56 MET H H 8.33 0.02 1 248 57 56 MET C C 175.8 0.3 1 249 57 56 MET CA C 57.9 0.3 1 250 57 56 MET N N 119.0 0.3 1 251 58 57 LEU H H 8.80 0.02 1 252 58 57 LEU C C 176.1 0.3 1 253 58 57 LEU CA C 55.5 0.3 1 254 58 57 LEU CB C 38.6 0.3 1 255 58 57 LEU N N 118.5 0.3 1 256 59 58 ALA H H 8.13 0.02 1 257 59 58 ALA C C 178.4 0.3 1 258 59 58 ALA CA C 52.8 0.3 1 259 59 58 ALA CB C 15.2 0.3 1 260 59 58 ALA N N 124.3 0.3 1 261 60 59 GLU H H 8.19 0.02 1 262 60 59 GLU C C 177.5 0.3 1 263 60 59 GLU CA C 53.2 0.3 1 264 60 59 GLU CB C 26.5 0.3 1 265 60 59 GLU N N 115.5 0.3 1 266 61 60 LYS H H 8.00 0.02 1 267 61 60 LYS C C 173.1 0.3 1 268 61 60 LYS CA C 53.6 0.3 1 269 61 60 LYS CB C 25.8 0.3 1 270 61 60 LYS N N 116.2 0.3 1 271 62 61 ASP H H 8.25 0.02 1 272 62 61 ASP C C 173.4 0.3 1 273 62 61 ASP CA C 50.8 0.3 1 274 62 61 ASP CB C 40.4 0.3 1 275 62 61 ASP N N 121.5 0.3 1 276 64 63 LEU H H 7.74 0.02 1 277 64 63 LEU C C 176.6 0.3 1 278 64 63 LEU CA C 54.7 0.3 1 279 64 63 LEU CB C 37.8 0.3 1 280 64 63 LEU N N 120.2 0.3 1 281 65 64 ALA H H 9.21 0.02 1 282 65 64 ALA C C 175.6 0.3 1 283 65 64 ALA CA C 53.3 0.3 1 284 65 64 ALA CB C 16.9 0.3 1 285 65 64 ALA N N 122.7 0.3 1 286 66 65 MET H H 8.55 0.02 1 287 66 65 MET C C 176.9 0.3 1 288 66 65 MET CA C 53.7 0.3 1 289 66 65 MET CB C 27.7 0.3 1 290 66 65 MET N N 112.3 0.3 1 291 67 66 LEU H H 7.57 0.02 1 292 67 66 LEU C C 176.7 0.3 1 293 67 66 LEU CA C 55.6 0.3 1 294 67 66 LEU CB C 39.2 0.3 1 295 67 66 LEU N N 123.1 0.3 1 296 68 67 LEU H H 7.76 0.02 1 297 68 67 LEU C C 177.4 0.3 1 298 68 67 LEU CA C 54.3 0.3 1 299 68 67 LEU CB C 40.1 0.3 1 300 68 67 LEU N N 118.9 0.3 1 301 69 68 PHE H H 8.56 0.02 1 302 69 68 PHE C C 175.0 0.3 1 303 69 68 PHE CA C 57.4 0.3 1 304 69 68 PHE CB C 37.4 0.3 1 305 69 68 PHE N N 121.3 0.3 1 306 70 69 GLU H H 7.68 0.02 1 307 70 69 GLU C C 174.5 0.3 1 308 70 69 GLU CA C 55.5 0.3 1 309 70 69 GLU CB C 26.3 0.3 1 310 70 69 GLU N N 116.4 0.3 1 311 71 70 GLN H H 7.48 0.02 1 312 71 70 GLN C C 176.5 0.3 1 313 71 70 GLN CA C 55.1 0.3 1 314 71 70 GLN CB C 25.1 0.3 1 315 71 70 GLN N N 119.3 0.3 1 316 72 71 TYR H H 7.08 0.02 1 317 72 71 TYR C C 173.9 0.3 1 318 72 71 TYR CA C 55.6 0.3 1 319 72 71 TYR CB C 31.6 0.3 1 320 72 71 TYR N N 116.3 0.3 1 321 73 72 ASN H H 6.88 0.02 1 322 73 72 ASN C C 172.3 0.3 1 323 73 72 ASN CA C 51.4 0.3 1 324 73 72 ASN CB C 33.7 0.3 1 325 73 72 ASN N N 111.9 0.3 1 326 74 73 ARG H H 7.74 0.02 1 327 74 73 ARG C C 170.2 0.3 1 328 74 73 ARG CA C 53.0 0.3 1 329 74 73 ARG CB C 22.5 0.3 1 330 74 73 ARG N N 109.4 0.3 1 331 75 74 LEU H H 5.61 0.02 1 332 75 74 LEU C C 170.9 0.3 1 333 75 74 LEU CA C 49.6 0.3 1 334 75 74 LEU N N 117.7 0.3 1 335 76 75 ALA H H 8.60 0.02 1 336 76 75 ALA C C 172.0 0.3 1 337 76 75 ALA CA C 48.7 0.3 1 338 76 75 ALA CB C 15.5 0.3 1 339 76 75 ALA N N 132.1 0.3 1 340 77 76 MET H H 6.84 0.02 1 341 77 76 MET C C 171.4 0.3 1 342 77 76 MET CA C 63.6 0.3 1 343 77 76 MET CB C 13.7 0.3 1 344 77 76 MET N N 124.9 0.3 1 345 79 78 ASN H H 8.92 0.02 1 346 79 78 ASN C C 173.5 0.3 1 347 79 78 ASN CA C 51.1 0.3 1 348 79 78 ASN CB C 35.3 0.3 1 349 79 78 ASN N N 118.7 0.3 1 350 80 79 MET H H 8.64 0.02 1 351 80 79 MET C C 173.4 0.3 1 352 80 79 MET CA C 51.9 0.3 1 353 80 79 MET CB C 27.6 0.3 1 354 80 79 MET N N 127.3 0.3 1 355 81 80 ARG H H 9.29 0.02 1 356 81 80 ARG C C 171.5 0.3 1 357 81 80 ARG CA C 53.3 0.3 1 358 81 80 ARG CB C 23.4 0.3 1 359 81 80 ARG N N 118.4 0.3 1 360 82 81 LEU H H 8.39 0.02 1 361 82 81 LEU C C 173.6 0.3 1 362 82 81 LEU CA C 51.9 0.3 1 363 82 81 LEU CB C 40.3 0.3 1 364 82 81 LEU N N 118.7 0.3 1 365 83 82 GLY H H 8.57 0.02 1 366 83 82 GLY C C 175.3 0.3 1 367 83 82 GLY CA C 40.6 0.3 1 368 83 82 GLY N N 109.7 0.3 1 369 84 83 ASP H H 8.61 0.02 1 370 84 83 ASP C C 171.6 0.3 1 371 84 83 ASP CA C 55.7 0.3 1 372 84 83 ASP N N 120.2 0.3 1 373 87 86 VAL H H 8.52 0.02 1 374 87 86 VAL C C 177.1 0.3 1 375 87 86 VAL CA C 55.0 0.3 1 376 87 86 VAL CB C 26.6 0.3 1 377 87 86 VAL N N 120.2 0.3 1 378 88 87 SER H H 7.20 0.02 1 379 88 87 SER C C 175.7 0.3 1 380 88 87 SER CA C 64.1 0.3 1 381 88 87 SER CB C 66.0 0.3 1 382 88 87 SER N N 114.5 0.3 1 383 89 88 ALA H H 7.92 0.02 1 384 89 88 ALA C C 172.6 0.3 1 385 89 88 ALA CA C 51.9 0.3 1 386 89 88 ALA CB C 14.7 0.3 1 387 89 88 ALA N N 122.6 0.3 1 388 90 89 LEU H H 7.90 0.02 1 389 90 89 LEU C C 177.8 0.3 1 390 90 89 LEU CA C 54.9 0.3 1 391 90 89 LEU N N 120.4 0.3 1 392 91 90 ILE H H 7.90 0.02 1 393 91 90 ILE HA H 2.87 0.02 1 394 91 90 ILE HB H 1.54 0.02 1 395 91 90 ILE HG12 H 0.38 0.02 2 396 91 90 ILE HG13 H 1.20 0.02 2 397 91 90 ILE C C 175.0 0.3 1 398 91 90 ILE CA C 62.9 0.3 1 399 91 90 ILE CB C 34.0 0.3 1 400 91 90 ILE CD1 C 10.0 0.3 1 401 91 90 ILE CG1 C 26.6 0.3 1 402 91 90 ILE CG2 C 13.6 0.3 1 403 91 90 ILE N N 119.5 0.3 1 404 92 91 SER H H 7.64 0.02 1 405 92 91 SER C C 174.6 0.3 1 406 92 91 SER CA C 59.6 0.3 1 407 92 91 SER N N 113.7 0.3 1 408 93 92 TYR H H 7.61 0.02 1 409 93 92 TYR C C 173.7 0.3 1 410 93 92 TYR CA C 57.9 0.3 1 411 93 92 TYR CB C 35.0 0.3 1 412 93 92 TYR N N 121.9 0.3 1 413 94 93 LEU H H 7.94 0.02 1 414 94 93 LEU C C 172.9 0.3 1 415 94 93 LEU CA C 54.9 0.3 1 416 94 93 LEU CB C 38.1 0.3 1 417 94 93 LEU N N 118.5 0.3 1 418 95 94 GLU H H 8.17 0.02 1 419 95 94 GLU C C 177.5 0.3 1 420 95 94 GLU CA C 56.4 0.3 1 421 95 94 GLU CB C 25.9 0.3 1 422 95 94 GLU N N 122.4 0.3 1 423 96 95 GLU H H 8.21 0.02 1 424 96 95 GLU C C 175.2 0.3 1 425 96 95 GLU CA C 56.6 0.3 1 426 96 95 GLU N N 121.7 0.3 1 427 100 99 ARG H H 7.85 0.02 1 428 100 99 ARG C C 177.3 0.3 1 429 100 99 ARG CA C 56.2 0.3 1 430 100 99 ARG CB C 28.2 0.3 1 431 100 99 ARG N N 118.2 0.3 1 432 101 100 LEU H H 7.59 0.02 1 433 101 100 LEU HA H 4.21 0.02 1 434 101 100 LEU C C 175.7 0.3 1 435 101 100 LEU CA C 53.0 0.3 1 436 101 100 LEU CB C 39.9 0.3 1 437 101 100 LEU CD1 C 22.7 0.3 1 438 101 100 LEU N N 117.7 0.3 1 439 102 101 GLN H H 7.74 0.02 1 440 102 101 GLN HA H 4.23 0.02 1 441 102 101 GLN HB3 H 1.97 0.02 1 442 102 101 GLN HG3 H 2.22 0.02 1 443 102 101 GLN C C 175.2 0.3 1 444 102 101 GLN CA C 53.2 0.3 1 445 102 101 GLN CB C 26.1 0.3 1 446 102 101 GLN CG C 31.1 0.3 1 447 102 101 GLN N N 118.7 0.3 1 448 103 102 THR H H 7.80 0.02 1 449 103 102 THR C C 173.0 0.3 1 450 103 102 THR CA C 57.7 0.3 1 451 103 102 THR CB C 67.0 0.3 1 452 103 102 THR N N 118.1 0.3 1 453 104 103 PRO HA H 4.35 0.02 1 454 104 103 PRO HB2 H 2.17 0.02 2 455 104 103 PRO HB3 H 1.75 0.02 2 456 104 103 PRO HD2 H 3.76 0.02 2 457 104 103 PRO HD3 H 3.57 0.02 2 458 104 103 PRO CA C 60.5 0.3 1 459 104 103 PRO CB C 29.2 0.3 1 460 104 103 PRO CD C 48.2 0.3 1 461 104 103 PRO CG C 24.3 0.3 1 462 105 104 VAL H H 8.21 0.02 1 463 105 104 VAL HA H 4.04 0.02 1 464 105 104 VAL HB H 1.95 0.02 1 465 105 104 VAL C C 174.2 0.3 1 466 105 104 VAL CA C 59.7 0.3 1 467 105 104 VAL CB C 29.7 0.3 1 468 105 104 VAL CG1 C 18.4 0.3 1 469 105 104 VAL CG2 C 17.6 0.3 1 470 105 104 VAL N N 120.5 0.3 1 471 106 105 THR H H 8.10 0.02 1 472 106 105 THR HA H 4.14 0.02 1 473 106 105 THR C C 173.9 0.3 1 474 106 105 THR CA C 59.2 0.3 1 475 106 105 THR CB C 67.2 0.3 1 476 106 105 THR N N 117.4 0.3 1 477 107 106 ASN H H 8.36 0.02 1 478 107 106 ASN C C 171.4 0.3 1 479 107 106 ASN CA C 50.4 0.3 1 480 107 106 ASN CB C 35.9 0.3 1 481 107 106 ASN N N 121.2 0.3 1 482 108 107 ARG H H 8.27 0.02 1 483 108 107 ARG HA H 4.17 0.02 1 484 108 107 ARG HB2 H 1.77 0.02 2 485 108 107 ARG HB3 H 1.63 0.02 2 486 108 107 ARG HD3 H 3.06 0.02 1 487 108 107 ARG C C 172.2 0.3 1 488 108 107 ARG CA C 53.6 0.3 1 489 108 107 ARG CB C 27.7 0.3 1 490 108 107 ARG CD C 40.4 0.3 1 491 108 107 ARG CG C 23.6 0.3 1 492 108 107 ARG N N 121.5 0.3 1 493 109 108 GLY H H 8.31 0.02 1 494 109 108 GLY CA C 42.4 0.3 1 495 109 108 GLY N N 109.6 0.3 1 496 110 109 ILE H H 7.78 0.02 1 497 110 109 ILE HA H 4.37 0.02 1 498 110 109 ILE HB H 1.75 0.02 1 499 110 109 ILE HG12 H 0.98 0.02 2 500 110 109 ILE HG13 H 1.36 0.02 2 501 110 109 ILE C C 170.7 0.3 1 502 110 109 ILE CA C 55.9 0.3 1 503 110 109 ILE CB C 35.9 0.3 1 504 110 109 ILE CD1 C 9.7 0.3 1 505 110 109 ILE CG1 C 23.7 0.3 1 506 110 109 ILE CG2 C 14.1 0.3 1 507 110 109 ILE N N 121.6 0.3 1 stop_ save_