data_25455 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone, side chain and heme resonance assignments of cytochrome OmcF from Geobacter sulfurreducens ; _BMRB_accession_number 25455 _BMRB_flat_file_name bmr25455.str _Entry_type original _Submission_date 2015-01-27 _Accession_date 2015-01-27 _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 Dantas Joana M . 2 'Silva e Sousa' Marta . . 3 Salgueiro Carlos A . 4 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 471 "13C chemical shifts" 235 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-02 original BMRB . stop_ _Original_release_date 2016-11-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone, side chain and heme resonance assignments of cytochrome OmcF from Geobacter sulfurreducens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25939275 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas Joana M . 2 'Silva e Sousa' Marta . . 3 Salgueiro Carlos A . 4 Bruix Marta . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 365 _Page_last 368 _Year 2015 _Details . loop_ _Keyword 'Geobacter sulfurreducens' NMR OmcF cytochrome stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytochrome OmcF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OmcF $OmcF_Polypeptide HEM $entity_HEM 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_OmcF_Polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OmcF_Polypeptide _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; SGGSGAGGGELFATHCAGCH PQGGNTVHPEKTLARARREA NGIRTVRDVAAYIRNPGPGM PAFGEAMIPPADALKIGEYV VASFP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 SER 2 21 GLY 3 22 GLY 4 23 SER 5 24 GLY 6 25 ALA 7 26 GLY 8 27 GLY 9 28 GLY 10 29 GLU 11 30 LEU 12 31 PHE 13 32 ALA 14 33 THR 15 34 HIS 16 35 CYS 17 36 ALA 18 37 GLY 19 38 CYS 20 39 HIS 21 40 PRO 22 41 GLN 23 42 GLY 24 43 GLY 25 44 ASN 26 45 THR 27 46 VAL 28 47 HIS 29 48 PRO 30 49 GLU 31 50 LYS 32 51 THR 33 52 LEU 34 53 ALA 35 54 ARG 36 55 ALA 37 56 ARG 38 57 ARG 39 58 GLU 40 59 ALA 41 60 ASN 42 61 GLY 43 62 ILE 44 63 ARG 45 64 THR 46 65 VAL 47 66 ARG 48 67 ASP 49 68 VAL 50 69 ALA 51 70 ALA 52 71 TYR 53 72 ILE 54 73 ARG 55 74 ASN 56 75 PRO 57 76 GLY 58 77 PRO 59 78 GLY 60 79 MET 61 80 PRO 62 81 ALA 63 82 PHE 64 83 GLY 65 84 GLU 66 85 ALA 67 86 MET 68 87 ILE 69 88 PRO 70 89 PRO 71 90 ALA 72 91 ASP 73 92 ALA 74 93 LEU 75 94 LYS 76 95 ILE 77 96 GLY 78 97 GLU 79 98 TYR 80 99 VAL 81 100 VAL 82 101 ALA 83 102 SER 84 103 PHE 85 104 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic yes _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 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 . ? 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 . ? 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 . ? 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 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 $OmcF_Polypeptide 'Geobacter sulfurreducens' 35554 Bacteria . Geobacter sulfurreducens 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 $OmcF_Polypeptide 'recombinant technology' . Escherichia coli . pLBM4 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 $OmcF_Polypeptide 2 mM '[U-100% 13C; U-100% 15N]' $entity_HEM 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % U-2H 'sodium phosphate' 45 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OmcF_Polypeptide 2 mM 'natural abundance' $entity_HEM 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % U-2H 'sodium phosphate' 45 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 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' 100 . mM pH 5 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5 . 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 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OmcF _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 20 1 SER HA H 4.671 0.003 1 2 20 1 SER HB3 H 4.304 0.000 2 3 20 1 SER CA C 60.059 0.089 1 4 20 1 SER CB C 62.012 0.012 1 5 21 2 GLY H H 8.831 0.000 1 6 21 2 GLY HA2 H 3.972 0.000 2 7 21 2 GLY CA C 43.825 0.067 1 8 21 2 GLY N N 109.864 0.000 1 9 22 3 GLY H H 8.448 0.012 1 10 22 3 GLY HA2 H 4.034 0.010 2 11 22 3 GLY HA3 H 4.037 0.041 2 12 22 3 GLY CA C 45.323 0.024 1 13 22 3 GLY N N 109.155 0.000 1 14 23 4 SER H H 8.587 0.005 1 15 23 4 SER HA H 4.528 0.000 1 16 23 4 SER HB2 H 3.960 0.012 2 17 23 4 SER HB3 H 3.988 0.007 2 18 23 4 SER CA C 58.859 0.020 1 19 23 4 SER CB C 64.203 0.012 1 20 23 4 SER N N 116.382 0.000 1 21 24 5 GLY H H 8.560 0.009 1 22 24 5 GLY HA2 H 4.054 0.006 2 23 24 5 GLY HA3 H 3.988 0.001 2 24 24 5 GLY CA C 45.570 0.060 1 25 24 5 GLY N N 110.959 0.000 1 26 25 6 ALA H H 8.121 0.013 1 27 25 6 ALA HA H 4.387 0.008 1 28 25 6 ALA HB H 1.411 0.008 1 29 25 6 ALA CA C 52.471 0.002 1 30 25 6 ALA CB C 19.860 0.033 1 31 25 6 ALA N N 123.977 0.000 1 32 26 7 GLY H H 8.560 0.003 1 33 26 7 GLY HA2 H 4.295 0.005 2 34 26 7 GLY HA3 H 4.266 0.001 2 35 26 7 GLY CA C 44.813 0.014 1 36 26 7 GLY N N 107.680 0.000 1 37 27 8 GLY H H 8.941 0.010 1 38 27 8 GLY HA2 H 3.964 0.006 2 39 27 8 GLY HA3 H 3.611 0.010 2 40 27 8 GLY CA C 47.825 0.005 1 41 27 8 GLY N N 107.265 0.000 1 42 28 9 GLY H H 8.657 0.009 1 43 28 9 GLY HA2 H 3.385 0.003 2 44 28 9 GLY HA3 H 2.229 0.008 2 45 28 9 GLY CA C 46.895 0.006 1 46 28 9 GLY N N 108.958 0.000 1 47 29 10 GLU H H 7.866 0.011 1 48 29 10 GLU HA H 4.151 0.008 1 49 29 10 GLU HB2 H 2.076 0.008 2 50 29 10 GLU HB3 H 2.193 0.006 2 51 29 10 GLU HG2 H 2.325 0.003 2 52 29 10 GLU HG3 H 2.298 0.001 2 53 29 10 GLU CA C 59.470 0.013 1 54 29 10 GLU CB C 29.283 0.016 1 55 29 10 GLU CG C 36.840 0.012 1 56 29 10 GLU N N 124.710 0.000 1 57 30 11 LEU H H 8.182 0.009 1 58 30 11 LEU HA H 4.202 0.008 1 59 30 11 LEU HB2 H 1.482 0.006 2 60 30 11 LEU HB3 H 2.181 0.007 2 61 30 11 LEU HD1 H 1.063 0.072 1 62 30 11 LEU HD2 H 1.050 0.055 1 63 30 11 LEU HG H 1.826 0.007 1 64 30 11 LEU CA C 58.165 0.013 1 65 30 11 LEU CB C 43.170 0.025 1 66 30 11 LEU CD1 C 23.697 0.038 1 67 30 11 LEU CD2 C 26.967 0.026 1 68 30 11 LEU CG C 26.858 0.006 1 69 30 11 LEU N N 121.188 0.000 1 70 31 12 PHE H H 8.706 0.008 1 71 31 12 PHE HA H 4.252 0.012 1 72 31 12 PHE HB2 H 2.945 0.006 2 73 31 12 PHE HD1 H 7.321 0.001 3 74 31 12 PHE HE1 H 6.810 0.002 3 75 31 12 PHE HZ H 6.681 0.003 1 76 31 12 PHE CA C 62.131 0.007 1 77 31 12 PHE CB C 40.767 0.024 1 78 31 12 PHE N N 120.750 0.000 1 79 32 13 ALA H H 8.341 0.011 1 80 32 13 ALA HA H 4.112 0.004 1 81 32 13 ALA HB H 1.584 0.009 1 82 32 13 ALA CA C 55.205 0.027 1 83 32 13 ALA CB C 18.001 0.038 1 84 32 13 ALA N N 122.953 0.000 1 85 33 14 THR H H 7.873 0.013 1 86 33 14 THR HA H 3.968 0.006 1 87 33 14 THR HB H 3.993 0.004 1 88 33 14 THR HG2 H 0.704 0.007 1 89 33 14 THR CA C 66.253 0.008 1 90 33 14 THR CB C 69.928 0.007 1 91 33 14 THR CG2 C 20.729 0.041 1 92 33 14 THR N N 111.892 0.000 1 93 34 15 HIS H H 8.238 0.003 1 94 34 15 HIS HA H 5.216 0.006 1 95 34 15 HIS HB2 H 3.464 0.008 2 96 34 15 HIS HB3 H 3.547 0.006 2 97 34 15 HIS HD2 H 7.115 0.003 1 98 34 15 HIS HE1 H 8.056 0.002 1 99 34 15 HIS CA C 59.039 0.022 1 100 34 15 HIS CB C 34.107 0.008 1 101 34 15 HIS N N 114.874 0.000 1 102 35 16 CYS H H 8.509 0.015 1 103 35 16 CYS HA H 5.653 0.006 1 104 35 16 CYS HB2 H 0.958 0.006 2 105 35 16 CYS HB3 H 2.063 0.007 2 106 35 16 CYS CA C 55.495 0.004 1 107 35 16 CYS CB C 37.355 0.007 1 108 35 16 CYS N N 117.912 0.000 1 109 36 17 ALA H H 7.227 0.004 1 110 36 17 ALA HA H 3.107 0.006 1 111 36 17 ALA HB H 1.459 0.009 1 112 36 17 ALA CA C 54.702 0.003 1 113 36 17 ALA CB C 19.277 0.017 1 114 36 17 ALA N N 119.564 0.000 1 115 37 18 GLY H H 8.403 0.012 1 116 37 18 GLY HA2 H 3.775 0.009 2 117 37 18 GLY HA3 H 3.665 0.008 2 118 37 18 GLY CA C 46.602 0.001 1 119 37 18 GLY N N 105.346 0.000 1 120 38 19 CYS H H 6.207 0.003 1 121 38 19 CYS HA H 4.563 0.012 1 122 38 19 CYS HB2 H 0.623 0.010 2 123 38 19 CYS HB3 H 1.686 0.011 2 124 38 19 CYS CA C 53.566 0.004 1 125 38 19 CYS CB C 36.613 0.022 1 126 38 19 CYS N N 114.260 0.000 1 127 39 20 HIS H H 6.423 0.002 1 128 39 20 HIS HA H 3.497 0.007 1 129 39 20 HIS HB2 H 0.999 0.010 2 130 39 20 HIS HB3 H 1.286 0.009 2 131 39 20 HIS HD1 H 8.927 0.006 1 132 39 20 HIS HD2 H 0.522 0.001 1 133 39 20 HIS HE1 H 1.131 0.000 1 134 39 20 HIS CA C 51.068 0.004 1 135 39 20 HIS CB C 27.996 0.027 1 136 39 20 HIS N N 113.263 0.000 1 137 39 20 HIS ND1 N 162.227 0.000 1 138 40 21 PRO HA H 4.186 0.010 1 139 40 21 PRO HB2 H 1.775 0.010 2 140 40 21 PRO HB3 H 1.987 0.007 2 141 40 21 PRO HD2 H 2.572 0.009 2 142 40 21 PRO HD3 H 2.687 0.010 2 143 40 21 PRO HG2 H 1.665 0.008 2 144 40 21 PRO HG3 H 1.783 0.027 2 145 40 21 PRO CA C 64.062 0.004 1 146 40 21 PRO CB C 30.149 0.012 1 147 40 21 PRO CD C 50.591 0.019 1 148 40 21 PRO CG C 27.706 0.007 1 149 41 22 GLN H H 9.626 0.009 1 150 41 22 GLN HA H 3.834 0.006 1 151 41 22 GLN HB2 H 1.978 0.006 2 152 41 22 GLN HB3 H 2.262 0.001 2 153 41 22 GLN HE21 H 7.461 0.012 2 154 41 22 GLN HE22 H 6.790 0.015 2 155 41 22 GLN HG2 H 2.304 0.002 2 156 41 22 GLN HG3 H 2.340 0.009 2 157 41 22 GLN CA C 57.058 0.006 1 158 41 22 GLN CB C 27.059 0.016 1 159 41 22 GLN CG C 34.638 0.004 1 160 41 22 GLN N N 122.048 0.000 1 161 41 22 GLN NE2 N 111.850 0.001 1 162 42 23 GLY H H 7.455 0.009 1 163 42 23 GLY HA2 H 2.431 0.010 2 164 42 23 GLY HA3 H 1.759 0.006 2 165 42 23 GLY CA C 44.920 0.011 1 166 42 23 GLY N N 104.398 0.000 1 167 43 24 GLY H H 7.127 0.010 1 168 43 24 GLY HA2 H 3.698 0.007 2 169 43 24 GLY HA3 H 3.247 0.006 2 170 43 24 GLY CA C 43.412 0.014 1 171 43 24 GLY N N 107.942 0.000 1 172 44 25 ASN H H 8.236 0.011 1 173 44 25 ASN HA H 3.979 0.010 1 174 44 25 ASN HB2 H 1.440 0.011 2 175 44 25 ASN HB3 H 2.386 0.007 2 176 44 25 ASN HD21 H 7.242 0.011 2 177 44 25 ASN HD22 H 5.051 0.003 2 178 44 25 ASN CA C 53.127 0.006 1 179 44 25 ASN CB C 37.833 0.039 1 180 44 25 ASN N N 119.603 0.000 1 181 44 25 ASN ND2 N 112.274 0.000 1 182 45 26 THR H H 8.285 0.008 1 183 45 26 THR HA H 4.000 0.018 1 184 45 26 THR HB H 4.327 0.008 1 185 45 26 THR HG2 H 0.895 0.010 1 186 45 26 THR CA C 62.723 0.030 1 187 45 26 THR CB C 68.307 0.065 1 188 45 26 THR CG2 C 22.643 0.036 1 189 45 26 THR N N 115.227 0.000 1 190 46 27 VAL H H 8.362 0.023 1 191 46 27 VAL HA H 4.245 0.010 1 192 46 27 VAL HB H 2.488 0.009 1 193 46 27 VAL HG1 H 1.179 0.010 1 194 46 27 VAL HG2 H 1.393 0.009 1 195 46 27 VAL CA C 64.989 0.011 1 196 46 27 VAL CB C 34.166 0.025 1 197 46 27 VAL CG1 C 21.316 0.014 1 198 46 27 VAL CG2 C 21.907 0.025 1 199 46 27 VAL N N 123.542 0.000 1 200 47 28 HIS H H 7.692 0.008 1 201 47 28 HIS HA H 5.679 0.006 1 202 47 28 HIS HB2 H 3.513 0.007 2 203 47 28 HIS HB3 H 3.567 0.007 2 204 47 28 HIS HD2 H 7.692 0.003 1 205 47 28 HIS HE1 H 8.595 0.000 1 206 47 28 HIS CA C 50.815 0.015 1 207 47 28 HIS CB C 31.012 0.017 1 208 47 28 HIS N N 118.467 0.000 1 209 48 29 PRO HA H 4.663 0.002 1 210 48 29 PRO HB2 H 2.071 0.219 2 211 48 29 PRO HB3 H 2.399 0.001 2 212 48 29 PRO HD2 H 3.675 0.008 2 213 48 29 PRO HD3 H 3.840 0.007 2 214 48 29 PRO HG2 H 2.056 0.011 2 215 48 29 PRO HG3 H 1.901 0.008 2 216 48 29 PRO CA C 65.100 0.006 1 217 48 29 PRO CB C 32.838 0.044 1 218 48 29 PRO CD C 51.289 0.006 1 219 48 29 PRO CG C 27.210 0.045 1 220 49 30 GLU H H 9.023 0.009 1 221 49 30 GLU HA H 4.327 0.011 1 222 49 30 GLU HB2 H 2.065 0.007 2 223 49 30 GLU HB3 H 2.172 0.004 2 224 49 30 GLU HG2 H 2.317 0.006 2 225 49 30 GLU HG3 H 2.458 0.001 2 226 49 30 GLU CA C 57.630 0.008 1 227 49 30 GLU CB C 29.478 0.011 1 228 49 30 GLU CG C 36.572 0.004 1 229 49 30 GLU N N 114.664 0.000 1 230 50 31 LYS H H 8.162 0.009 1 231 50 31 LYS HB2 H 2.237 0.011 2 232 50 31 LYS HB3 H 2.450 0.011 2 233 50 31 LYS HD2 H 1.962 0.001 2 234 50 31 LYS HD3 H 2.015 0.002 2 235 50 31 LYS HE2 H 3.316 0.004 2 236 50 31 LYS HE3 H 3.341 0.002 2 237 50 31 LYS HG2 H 1.820 0.272 2 238 50 31 LYS HG3 H 1.917 0.271 2 239 50 31 LYS CA C 53.362 0.004 1 240 50 31 LYS CB C 31.892 0.070 1 241 50 31 LYS CD C 29.535 0.019 1 242 50 31 LYS CE C 42.755 0.007 1 243 50 31 LYS CG C 24.253 0.024 1 244 50 31 LYS N N 122.859 0.000 1 245 51 32 THR H H 6.927 0.016 1 246 51 32 THR HA H 3.468 0.009 1 247 51 32 THR HB H 4.651 0.000 1 248 51 32 THR HG2 H 1.066 0.008 1 249 51 32 THR CA C 60.854 0.014 1 250 51 32 THR CB C 68.983 0.007 1 251 51 32 THR CG2 C 22.467 0.004 1 252 51 32 THR N N 109.480 0.000 1 253 52 33 LEU H H 8.240 0.012 1 254 52 33 LEU HA H 3.961 0.009 1 255 52 33 LEU HB2 H 0.836 0.010 2 256 52 33 LEU HB3 H 1.307 0.008 2 257 52 33 LEU HD1 H -0.509 0.157 1 258 52 33 LEU HD2 H -0.810 0.296 1 259 52 33 LEU HG H 0.023 0.010 1 260 52 33 LEU CA C 54.024 0.026 1 261 52 33 LEU CB C 40.127 0.011 1 262 52 33 LEU CD1 C 21.501 0.027 1 263 52 33 LEU CD2 C 25.567 0.037 1 264 52 33 LEU CG C 26.118 0.045 1 265 52 33 LEU N N 114.647 0.000 1 266 53 34 ALA H H 6.892 0.017 1 267 53 34 ALA HA H 4.029 0.009 1 268 53 34 ALA HB H 1.353 0.009 1 269 53 34 ALA CA C 52.765 0.015 1 270 53 34 ALA CB C 19.141 0.025 1 271 53 34 ALA N N 120.763 0.000 1 272 54 35 ARG H H 7.783 0.011 1 273 54 35 ARG HA H 3.676 0.022 1 274 54 35 ARG HB2 H 1.897 0.002 2 275 54 35 ARG HB3 H 2.000 0.001 2 276 54 35 ARG HD2 H 3.234 0.004 2 277 54 35 ARG HD3 H 3.255 0.002 2 278 54 35 ARG HE H 7.554 0.002 1 279 54 35 ARG HG2 H 1.437 0.012 2 280 54 35 ARG HG3 H 1.640 0.005 2 281 54 35 ARG CA C 61.270 0.000 1 282 54 35 ARG CB C 30.957 0.000 1 283 54 35 ARG CD C 43.714 0.000 1 284 54 35 ARG CG C 26.943 0.028 1 285 54 35 ARG N N 124.737 0.000 1 286 54 35 ARG NE N 84.710 0.000 1 287 55 36 ALA H H 9.435 0.009 1 288 55 36 ALA HA H 4.092 0.005 1 289 55 36 ALA HB H 1.425 0.003 1 290 55 36 ALA CA C 55.469 0.010 1 291 55 36 ALA CB C 18.272 0.011 1 292 55 36 ALA N N 117.664 0.000 1 293 56 37 ARG H H 6.995 0.008 1 294 56 37 ARG HA H 4.259 0.011 1 295 56 37 ARG HB2 H 1.894 0.006 2 296 56 37 ARG HD2 H 3.334 0.009 2 297 56 37 ARG HD3 H 3.405 0.009 2 298 56 37 ARG HE H 7.169 0.006 1 299 56 37 ARG HG2 H 1.774 0.011 2 300 56 37 ARG HG3 H 1.861 0.003 2 301 56 37 ARG CA C 56.961 0.044 1 302 56 37 ARG CB C 29.178 0.022 1 303 56 37 ARG CD C 42.314 0.024 1 304 56 37 ARG CG C 26.096 0.025 1 305 56 37 ARG N N 115.583 0.000 1 306 56 37 ARG NE N 84.254 0.000 1 307 57 38 ARG H H 8.505 0.005 1 308 57 38 ARG HA H 4.112 0.008 1 309 57 38 ARG HB2 H 1.721 0.008 2 310 57 38 ARG HB3 H 1.758 0.003 2 311 57 38 ARG HD2 H 2.949 0.046 2 312 57 38 ARG HD3 H 2.991 0.055 2 313 57 38 ARG HG2 H 1.438 0.002 2 314 57 38 ARG HG3 H 1.463 0.003 2 315 57 38 ARG CA C 60.478 0.105 1 316 57 38 ARG CB C 29.206 0.046 1 317 57 38 ARG CD C 42.293 0.019 1 318 57 38 ARG CG C 24.911 0.017 1 319 57 38 ARG N N 117.993 0.000 1 320 58 39 GLU H H 8.710 0.008 1 321 58 39 GLU HA H 3.783 0.004 1 322 58 39 GLU HB2 H 2.012 0.011 2 323 58 39 GLU HB3 H 2.092 0.009 2 324 58 39 GLU HG2 H 2.897 0.023 2 325 58 39 GLU HG3 H 2.854 0.002 2 326 58 39 GLU CA C 60.551 0.020 1 327 58 39 GLU CB C 28.780 0.040 1 328 58 39 GLU CG C 38.370 0.025 1 329 58 39 GLU N N 119.706 0.000 1 330 59 40 ALA H H 7.541 0.008 1 331 59 40 ALA HA H 4.300 0.007 1 332 59 40 ALA HB H 1.651 0.009 1 333 59 40 ALA CA C 54.684 0.006 1 334 59 40 ALA CB C 17.870 0.038 1 335 59 40 ALA N N 122.846 0.000 1 336 60 41 ASN H H 7.403 0.010 1 337 60 41 ASN HA H 5.096 0.008 1 338 60 41 ASN HB2 H 2.911 0.007 2 339 60 41 ASN HB3 H 3.305 0.007 2 340 60 41 ASN HD21 H 7.539 0.013 2 341 60 41 ASN HD22 H 7.744 0.009 2 342 60 41 ASN CA C 52.629 0.018 1 343 60 41 ASN CB C 40.294 0.016 1 344 60 41 ASN N N 114.982 0.000 1 345 60 41 ASN ND2 N 113.482 0.000 1 346 61 42 GLY H H 7.852 0.010 1 347 61 42 GLY HA2 H 4.290 0.008 2 348 61 42 GLY HA3 H 3.764 0.006 2 349 61 42 GLY CA C 46.093 0.004 1 350 61 42 GLY N N 106.220 0.000 1 351 62 43 ILE H H 8.266 0.009 1 352 62 43 ILE HA H 4.224 0.018 1 353 62 43 ILE HB H 1.932 0.011 1 354 62 43 ILE HD1 H 0.788 0.008 1 355 62 43 ILE HG12 H 1.009 0.004 2 356 62 43 ILE HG13 H 1.492 0.017 2 357 62 43 ILE HG2 H 0.905 0.009 1 358 62 43 ILE CA C 60.419 0.025 1 359 62 43 ILE CB C 37.743 0.050 1 360 62 43 ILE CD1 C 15.257 0.014 1 361 62 43 ILE CG1 C 27.139 0.010 1 362 62 43 ILE CG2 C 19.449 0.008 1 363 62 43 ILE N N 123.558 0.000 1 364 63 44 ARG H H 9.361 0.019 1 365 63 44 ARG HA H 3.308 0.001 1 366 63 44 ARG HB2 H 2.053 0.010 2 367 63 44 ARG HB3 H 1.945 0.007 2 368 63 44 ARG HD2 H 3.277 0.011 2 369 63 44 ARG HE H 7.389 0.002 1 370 63 44 ARG HG2 H 1.485 0.010 2 371 63 44 ARG HG3 H 1.610 0.008 2 372 63 44 ARG CA C 57.821 0.000 1 373 63 44 ARG CB C 33.460 0.040 1 374 63 44 ARG CD C 43.307 0.027 1 375 63 44 ARG CG C 28.794 0.021 1 376 63 44 ARG N N 125.943 0.000 1 377 63 44 ARG NE N 84.704 0.000 1 378 64 45 THR H H 8.499 0.233 1 379 64 45 THR HA H 4.858 0.012 1 380 64 45 THR HB H 4.862 0.003 1 381 64 45 THR HG2 H 1.319 0.005 1 382 64 45 THR CA C 59.784 0.009 1 383 64 45 THR CB C 73.182 0.029 1 384 64 45 THR CG2 C 21.820 0.014 1 385 64 45 THR N N 111.027 0.000 1 386 65 46 VAL H H 8.605 0.013 1 387 65 46 VAL HA H 3.460 0.011 1 388 65 46 VAL HB H 2.167 0.005 1 389 65 46 VAL HG1 H 1.138 0.003 1 390 65 46 VAL HG2 H 1.158 0.009 1 391 65 46 VAL CA C 67.517 0.009 1 392 65 46 VAL CB C 32.189 0.058 1 393 65 46 VAL CG1 C 21.949 0.004 1 394 65 46 VAL CG2 C 23.223 0.009 1 395 65 46 VAL N N 119.577 0.000 1 396 66 47 ARG H H 7.956 0.008 1 397 66 47 ARG HA H 3.941 0.002 1 398 66 47 ARG HB2 H 1.869 0.011 2 399 66 47 ARG HB3 H 1.896 0.002 2 400 66 47 ARG HD2 H 3.251 0.009 2 401 66 47 ARG HE H 7.277 0.012 1 402 66 47 ARG HG2 H 1.806 0.066 2 403 66 47 ARG HG3 H 1.691 0.011 2 404 66 47 ARG CA C 59.655 0.020 1 405 66 47 ARG CB C 29.544 0.007 1 406 66 47 ARG CD C 43.479 0.052 1 407 66 47 ARG CG C 28.709 0.019 1 408 66 47 ARG N N 117.826 0.000 1 409 66 47 ARG NE N 84.661 0.000 1 410 67 48 ASP H H 8.182 0.008 1 411 67 48 ASP HA H 4.575 0.017 1 412 67 48 ASP HB2 H 2.895 0.010 2 413 67 48 ASP HB3 H 3.314 0.008 2 414 67 48 ASP CA C 57.365 0.006 1 415 67 48 ASP CB C 41.141 0.015 1 416 67 48 ASP N N 120.688 0.000 1 417 68 49 VAL H H 8.055 0.005 1 418 68 49 VAL HA H 3.708 0.011 1 419 68 49 VAL HB H 2.559 0.006 1 420 68 49 VAL HG1 H 1.200 0.009 1 421 68 49 VAL HG2 H 1.522 0.010 1 422 68 49 VAL CA C 67.520 0.033 1 423 68 49 VAL CB C 31.659 0.013 1 424 68 49 VAL CG1 C 22.546 0.009 1 425 68 49 VAL CG2 C 22.212 0.025 1 426 68 49 VAL N N 121.453 0.000 1 427 69 50 ALA H H 7.950 0.006 1 428 69 50 ALA HA H 4.008 0.109 1 429 69 50 ALA HB H 1.428 0.007 1 430 69 50 ALA CA C 55.463 0.007 1 431 69 50 ALA CB C 18.276 0.011 1 432 69 50 ALA N N 119.505 0.000 1 433 70 51 ALA H H 8.056 0.012 1 434 70 51 ALA HA H 4.144 0.008 1 435 70 51 ALA HB H 1.511 0.010 1 436 70 51 ALA CA C 54.122 0.014 1 437 70 51 ALA CB C 18.633 0.034 1 438 70 51 ALA N N 116.937 0.000 1 439 71 52 TYR H H 8.221 0.012 1 440 71 52 TYR HA H 3.704 0.008 1 441 71 52 TYR HB2 H 2.985 0.006 2 442 71 52 TYR HB3 H 3.269 0.003 2 443 71 52 TYR HD1 H 6.849 0.004 3 444 71 52 TYR HE1 H 6.357 0.002 3 445 71 52 TYR CA C 61.980 0.019 1 446 71 52 TYR CB C 38.942 0.037 1 447 71 52 TYR N N 122.256 0.000 1 448 72 53 ILE H H 7.091 0.007 1 449 72 53 ILE HA H 2.625 0.009 1 450 72 53 ILE HB H 1.528 0.010 1 451 72 53 ILE HD1 H 0.699 0.008 1 452 72 53 ILE HG12 H 1.610 0.004 2 453 72 53 ILE HG13 H 1.186 0.008 2 454 72 53 ILE HG2 H 0.816 0.007 1 455 72 53 ILE CA C 64.047 0.011 1 456 72 53 ILE CB C 37.142 0.033 1 457 72 53 ILE CD1 C 13.834 0.036 1 458 72 53 ILE CG1 C 25.103 0.011 1 459 72 53 ILE CG2 C 16.844 0.017 1 460 72 53 ILE N N 106.033 0.000 1 461 73 54 ARG H H 6.781 0.009 1 462 73 54 ARG HA H 3.883 0.007 1 463 73 54 ARG HB2 H 1.839 0.018 2 464 73 54 ARG HB3 H 1.810 0.031 2 465 73 54 ARG HD2 H 3.110 0.083 2 466 73 54 ARG HD3 H 3.253 0.087 2 467 73 54 ARG HE H 6.939 0.002 1 468 73 54 ARG HG2 H 1.826 0.003 2 469 73 54 ARG CA C 55.548 0.004 1 470 73 54 ARG CB C 30.445 0.086 1 471 73 54 ARG CD C 43.275 0.030 1 472 73 54 ARG CG C 26.574 0.010 1 473 73 54 ARG N N 114.623 0.000 1 474 73 54 ARG NE N 87.057 0.000 1 475 74 55 ASN H H 6.740 0.007 1 476 74 55 ASN HA H 4.475 0.010 1 477 74 55 ASN HB2 H 2.310 0.069 2 478 74 55 ASN HB3 H 2.373 0.051 2 479 74 55 ASN HD21 H 6.571 0.013 2 480 74 55 ASN HD22 H 7.399 0.014 2 481 74 55 ASN CA C 51.329 0.028 1 482 74 55 ASN CB C 38.965 0.010 1 483 74 55 ASN N N 112.637 0.000 1 484 74 55 ASN ND2 N 112.222 0.000 1 485 75 56 PRO HA H 2.744 0.011 1 486 75 56 PRO HB2 H -0.266 0.008 2 487 75 56 PRO HB3 H 0.034 0.009 2 488 75 56 PRO HD2 H 2.498 0.008 2 489 75 56 PRO HD3 H 2.654 0.010 2 490 75 56 PRO HG2 H 0.334 0.009 2 491 75 56 PRO HG3 H 0.482 0.010 2 492 75 56 PRO CA C 62.170 0.009 1 493 75 56 PRO CB C 32.295 0.018 1 494 75 56 PRO CD C 47.606 0.008 1 495 75 56 PRO CG C 24.637 0.004 1 496 76 57 GLY H H 6.527 0.005 1 497 76 57 GLY HA2 H 4.029 0.012 2 498 76 57 GLY HA3 H 3.870 0.009 2 499 76 57 GLY CA C 44.360 0.011 1 500 76 57 GLY N N 102.711 0.000 1 501 77 58 PRO HA H 4.051 0.009 1 502 77 58 PRO HB2 H 2.138 0.089 2 503 77 58 PRO HB3 H 2.121 0.105 2 504 77 58 PRO HD2 H 3.534 0.009 2 505 77 58 PRO HD3 H 3.659 0.006 2 506 77 58 PRO HG2 H 2.041 0.000 2 507 77 58 PRO HG3 H 2.242 0.002 2 508 77 58 PRO CA C 63.387 0.013 1 509 77 58 PRO CB C 31.817 0.021 1 510 77 58 PRO CD C 49.691 0.011 1 511 77 58 PRO CG C 28.006 0.011 1 512 78 59 GLY H H 7.989 0.011 1 513 78 59 GLY HA2 H 4.278 0.014 2 514 78 59 GLY HA3 H 3.531 0.006 2 515 78 59 GLY CA C 44.814 0.013 1 516 78 59 GLY N N 107.900 0.000 1 517 79 60 MET H H 6.990 0.007 1 518 79 60 MET HA H 3.812 0.008 1 519 79 60 MET HB2 H -3.010 0.000 2 520 79 60 MET HB3 H -0.514 0.009 2 521 79 60 MET HE H -2.859 0.003 1 522 79 60 MET HG2 H -3.319 0.005 2 523 79 60 MET HG3 H -1.248 0.015 2 524 79 60 MET CA C 50.992 0.025 1 525 79 60 MET CB C 29.729 0.073 1 526 79 60 MET CE C 15.177 0.000 1 527 79 60 MET CG C 27.017 0.004 1 528 79 60 MET N N 121.858 0.000 1 529 80 61 PRO HA H 3.684 0.008 1 530 80 61 PRO HB2 H 0.942 0.004 2 531 80 61 PRO HB3 H 1.697 0.015 2 532 80 61 PRO HD2 H 2.730 0.006 2 533 80 61 PRO HD3 H 3.556 0.007 2 534 80 61 PRO HG2 H 1.710 0.018 2 535 80 61 PRO HG3 H 1.870 0.010 2 536 80 61 PRO CA C 61.497 0.003 1 537 80 61 PRO CB C 30.999 0.013 1 538 80 61 PRO CD C 51.626 0.014 1 539 80 61 PRO CG C 27.050 0.008 1 540 81 62 ALA H H 7.006 0.012 1 541 81 62 ALA HA H 3.417 0.010 1 542 81 62 ALA HB H 0.856 0.008 1 543 81 62 ALA CA C 50.621 0.006 1 544 81 62 ALA CB C 18.917 0.018 1 545 81 62 ALA N N 117.904 0.000 1 546 82 63 PHE H H 8.074 0.010 1 547 82 63 PHE HA H 4.361 0.011 1 548 82 63 PHE HB2 H 2.234 0.008 2 549 82 63 PHE HB3 H 2.430 0.008 2 550 82 63 PHE HD1 H 6.767 0.002 3 551 82 63 PHE HE1 H 7.062 0.003 3 552 82 63 PHE HZ H 8.221 0.001 1 553 82 63 PHE CA C 56.820 0.003 1 554 82 63 PHE CB C 39.721 0.038 1 555 82 63 PHE N N 121.719 0.000 1 556 83 64 GLY H H 8.314 0.009 1 557 83 64 GLY HA2 H 4.200 0.005 2 558 83 64 GLY HA3 H 3.871 0.003 2 559 83 64 GLY CA C 44.608 0.004 1 560 83 64 GLY N N 111.421 0.000 1 561 84 65 GLU H H 8.950 0.006 1 562 84 65 GLU HA H 3.941 0.007 1 563 84 65 GLU HB2 H 1.940 0.010 2 564 84 65 GLU HB3 H 1.982 0.011 2 565 84 65 GLU HG2 H 2.202 0.006 2 566 84 65 GLU HG3 H 2.311 0.012 2 567 84 65 GLU CA C 59.309 0.022 1 568 84 65 GLU CB C 29.541 0.003 1 569 84 65 GLU CG C 37.307 0.010 1 570 84 65 GLU N N 120.366 0.000 1 571 85 66 ALA H H 8.209 0.013 1 572 85 66 ALA HA H 4.189 0.010 1 573 85 66 ALA HB H 1.390 0.007 1 574 85 66 ALA CA C 53.887 0.006 1 575 85 66 ALA CB C 18.226 0.006 1 576 85 66 ALA N N 118.653 0.000 1 577 86 67 MET H H 7.299 0.009 1 578 86 67 MET HA H 4.426 0.011 1 579 86 67 MET HB2 H 2.111 0.008 2 580 86 67 MET HB3 H 2.155 0.007 2 581 86 67 MET HE H 2.260 0.007 1 582 86 67 MET HG2 H 2.586 0.008 2 583 86 67 MET HG3 H 2.696 0.009 2 584 86 67 MET CA C 57.306 0.017 1 585 86 67 MET CB C 34.469 0.032 1 586 86 67 MET CE C 17.728 0.071 1 587 86 67 MET CG C 32.000 0.011 1 588 86 67 MET N N 116.033 0.000 1 589 87 68 ILE H H 7.886 0.011 1 590 87 68 ILE HA H 4.569 0.000 1 591 87 68 ILE HB H 1.467 0.010 1 592 87 68 ILE HD1 H 0.143 0.011 1 593 87 68 ILE HG12 H 1.190 0.002 2 594 87 68 ILE HG13 H 0.757 0.007 2 595 87 68 ILE HG2 H 0.721 0.011 1 596 87 68 ILE CA C 58.058 0.012 1 597 87 68 ILE CB C 39.873 0.037 1 598 87 68 ILE CD1 C 13.150 0.003 1 599 87 68 ILE CG1 C 26.919 0.009 1 600 87 68 ILE CG2 C 17.751 0.001 1 601 87 68 ILE N N 115.181 0.000 1 602 88 69 PRO HA H 5.054 0.008 1 603 88 69 PRO HB2 H 2.031 0.019 2 604 88 69 PRO HB3 H 2.669 0.009 2 605 88 69 PRO HD2 H 3.586 0.006 2 606 88 69 PRO HD3 H 4.065 0.016 2 607 88 69 PRO HG2 H 2.157 0.006 2 608 88 69 PRO HG3 H 2.031 0.002 2 609 88 69 PRO CA C 62.599 0.011 1 610 88 69 PRO CB C 31.122 0.007 1 611 88 69 PRO CD C 51.381 0.026 1 612 88 69 PRO CG C 27.696 0.007 1 613 89 70 PRO HA H 4.048 0.008 1 614 89 70 PRO HB2 H 2.504 0.007 2 615 89 70 PRO HB3 H 2.044 0.000 2 616 89 70 PRO HD2 H 3.721 0.009 2 617 89 70 PRO HD3 H 3.937 0.007 2 618 89 70 PRO HG2 H 2.148 0.133 2 619 89 70 PRO HG3 H 2.152 0.146 2 620 89 70 PRO CA C 67.211 0.010 1 621 89 70 PRO CB C 32.168 0.040 1 622 89 70 PRO CD C 50.625 0.006 1 623 89 70 PRO CG C 27.674 0.044 1 624 90 71 ALA H H 9.016 0.016 1 625 90 71 ALA HA H 4.160 0.009 1 626 90 71 ALA HB H 1.478 0.006 1 627 90 71 ALA CA C 55.567 0.008 1 628 90 71 ALA CB C 18.473 0.026 1 629 90 71 ALA N N 118.158 0.000 1 630 91 72 ASP H H 7.208 0.008 1 631 91 72 ASP HA H 4.504 0.013 1 632 91 72 ASP HB2 H 2.630 0.008 2 633 91 72 ASP HB3 H 2.750 0.006 2 634 91 72 ASP CA C 56.637 0.039 1 635 91 72 ASP CB C 41.038 0.044 1 636 91 72 ASP N N 118.847 0.000 1 637 92 73 ALA H H 8.297 0.011 1 638 92 73 ALA HA H 3.881 0.010 1 639 92 73 ALA HB H 1.460 0.009 1 640 92 73 ALA CA C 55.656 0.026 1 641 92 73 ALA CB C 17.959 0.021 1 642 92 73 ALA N N 124.428 0.000 1 643 93 74 LEU H H 7.668 0.010 1 644 93 74 LEU HA H 4.053 0.010 1 645 93 74 LEU HB2 H 1.670 0.010 2 646 93 74 LEU HB3 H 1.879 0.009 2 647 93 74 LEU HD1 H 0.960 0.006 1 648 93 74 LEU HD2 H 0.893 0.003 1 649 93 74 LEU HG H 1.786 0.010 1 650 93 74 LEU CA C 58.227 0.039 1 651 93 74 LEU CB C 41.444 0.039 1 652 93 74 LEU CD1 C 25.271 0.028 1 653 93 74 LEU CD2 C 23.277 0.022 1 654 93 74 LEU CG C 26.989 0.059 1 655 93 74 LEU N N 117.196 0.000 1 656 94 75 LYS H H 7.427 0.008 1 657 94 75 LYS HA H 4.234 0.012 1 658 94 75 LYS HB2 H 1.751 0.008 2 659 94 75 LYS HB3 H 2.184 0.008 2 660 94 75 LYS HD2 H 1.748 0.022 2 661 94 75 LYS HD3 H 1.890 0.005 2 662 94 75 LYS HE2 H 3.034 0.008 2 663 94 75 LYS HE3 H 3.081 0.002 2 664 94 75 LYS HG2 H 1.627 0.010 2 665 94 75 LYS HG3 H 1.906 0.001 2 666 94 75 LYS CA C 60.186 0.016 1 667 94 75 LYS CB C 32.999 0.044 1 668 94 75 LYS CD C 30.243 0.030 1 669 94 75 LYS CE C 42.736 0.010 1 670 94 75 LYS CG C 25.721 0.017 1 671 94 75 LYS N N 118.853 0.000 1 672 95 76 ILE H H 8.344 0.013 1 673 95 76 ILE HA H 3.919 0.008 1 674 95 76 ILE HB H 2.264 0.009 1 675 95 76 ILE HD1 H 1.116 0.012 1 676 95 76 ILE HG12 H 1.640 0.467 2 677 95 76 ILE HG13 H 0.895 0.918 2 678 95 76 ILE HG2 H 1.566 0.017 1 679 95 76 ILE CA C 66.505 0.005 1 680 95 76 ILE CB C 38.516 0.030 1 681 95 76 ILE CD1 C 15.173 0.020 1 682 95 76 ILE CG1 C 29.200 0.019 1 683 95 76 ILE CG2 C 19.711 0.003 1 684 95 76 ILE N N 120.490 0.000 1 685 96 77 GLY H H 8.810 0.014 1 686 96 77 GLY HA2 H 4.049 0.010 2 687 96 77 GLY HA3 H 3.939 0.007 2 688 96 77 GLY CA C 48.655 0.025 1 689 96 77 GLY N N 108.029 0.000 1 690 97 78 GLU H H 8.898 0.009 1 691 97 78 GLU HA H 4.041 0.007 1 692 97 78 GLU HB2 H 2.158 0.007 2 693 97 78 GLU HB3 H 2.360 0.012 2 694 97 78 GLU HG2 H 2.501 0.101 2 695 97 78 GLU HG3 H 2.524 0.108 2 696 97 78 GLU CA C 59.657 0.020 1 697 97 78 GLU CB C 29.631 0.052 1 698 97 78 GLU CG C 36.639 0.013 1 699 97 78 GLU N N 121.624 0.000 1 700 98 79 TYR H H 8.147 0.010 1 701 98 79 TYR HA H 4.085 0.011 1 702 98 79 TYR HB2 H 3.090 0.008 2 703 98 79 TYR HB3 H 3.192 0.009 2 704 98 79 TYR HD1 H 6.672 0.002 3 705 98 79 TYR HE1 H 6.161 0.003 3 706 98 79 TYR CA C 62.458 0.008 1 707 98 79 TYR CB C 38.446 0.009 1 708 98 79 TYR N N 120.925 0.000 1 709 99 80 VAL H H 8.937 0.018 1 710 99 80 VAL HA H 3.461 0.008 1 711 99 80 VAL HB H 2.636 0.008 1 712 99 80 VAL HG1 H 1.268 0.009 1 713 99 80 VAL HG2 H 1.662 0.009 1 714 99 80 VAL CA C 66.374 0.031 1 715 99 80 VAL CB C 32.497 0.021 1 716 99 80 VAL CG1 C 21.796 0.018 1 717 99 80 VAL CG2 C 24.790 0.025 1 718 99 80 VAL N N 121.901 0.000 1 719 100 81 VAL H H 7.978 0.006 1 720 100 81 VAL HA H 3.662 0.009 1 721 100 81 VAL HB H 2.084 0.009 1 722 100 81 VAL HG1 H 0.965 0.002 1 723 100 81 VAL HG2 H 1.011 0.020 1 724 100 81 VAL CA C 65.597 0.017 1 725 100 81 VAL CB C 31.543 0.016 1 726 100 81 VAL CG1 C 21.014 0.009 1 727 100 81 VAL CG2 C 22.321 0.031 1 728 100 81 VAL N N 116.819 0.000 1 729 101 82 ALA H H 7.734 0.008 1 730 101 82 ALA HA H 4.112 0.008 1 731 101 82 ALA HB H 1.314 0.010 1 732 101 82 ALA CA C 54.194 0.016 1 733 101 82 ALA CB C 19.626 0.038 1 734 101 82 ALA N N 116.890 0.000 1 735 102 83 SER H H 7.234 0.018 1 736 102 83 SER HA H 3.775 0.008 1 737 102 83 SER HB2 H 1.642 0.007 2 738 102 83 SER HB3 H 2.288 0.006 2 739 102 83 SER CA C 60.889 0.028 1 740 102 83 SER CB C 62.676 0.021 1 741 102 83 SER N N 109.523 0.000 1 742 103 84 PHE H H 6.861 0.002 1 743 103 84 PHE HA H 5.364 0.006 1 744 103 84 PHE HB2 H 2.779 0.013 2 745 103 84 PHE HB3 H 2.848 0.014 2 746 103 84 PHE HD1 H 7.057 0.002 3 747 103 84 PHE HE1 H 6.498 0.011 3 748 103 84 PHE HZ H 6.526 0.001 1 749 103 84 PHE CA C 53.685 0.016 1 750 103 84 PHE CB C 38.518 0.003 1 751 103 84 PHE N N 111.872 0.000 1 752 104 85 PRO HA H 4.583 0.084 1 753 104 85 PRO HB2 H 2.111 0.006 2 754 104 85 PRO HB3 H 2.165 0.008 2 755 104 85 PRO HD2 H 3.448 0.023 2 756 104 85 PRO HD3 H 3.760 0.021 2 757 104 85 PRO HG2 H 1.879 0.001 2 758 104 85 PRO HG3 H 1.905 0.007 2 759 104 85 PRO CA C 64.955 0.022 1 760 104 85 PRO CB C 32.522 0.030 1 761 104 85 PRO CD C 50.986 0.017 1 762 104 85 PRO CG C 26.710 0.014 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HEM _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 1 138 1 HEM HAD H 4.177 0.001 2 2 138 1 HEM HADA H 4.454 0.000 2 3 138 1 HEM HAA H 2.615 0.002 2 4 138 1 HEM HAAA H 4.147 0.000 2 5 138 1 HEM HHC H 10.075 0.004 1 6 138 1 HEM HBD H 2.873 0.000 2 7 138 1 HEM HBDA H 3.287 0.000 2 8 138 1 HEM HBA H 1.959 0.000 2 9 138 1 HEM HBAA H 3.056 0.003 2 10 138 1 HEM HHD H 9.382 0.001 1 11 138 1 HEM HHB H 9.320 0.000 1 12 138 1 HEM HHA H 9.575 0.003 1 13 138 1 HEM HAB H 5.476 0.002 1 14 138 1 HEM HAC H 6.157 0.001 1 15 138 1 HEM HMB H 3.630 0.001 1 16 138 1 HEM HMBA H 3.630 0.001 1 17 138 1 HEM HMBB H 3.630 0.001 1 18 138 1 HEM HMC H 4.049 0.002 1 19 138 1 HEM HMCA H 4.049 0.002 1 20 138 1 HEM HMCB H 4.049 0.002 1 21 138 1 HEM HMD H 3.121 0.003 1 22 138 1 HEM HMDA H 3.121 0.003 1 23 138 1 HEM HMDB H 3.121 0.003 1 24 138 1 HEM HMA H 3.013 0.003 1 25 138 1 HEM HMAA H 3.013 0.003 1 26 138 1 HEM HMAB H 3.013 0.003 1 27 138 1 HEM HBB H 1.134 0.002 1 28 138 1 HEM HBBA H 1.134 0.002 1 29 138 1 HEM HBC H 2.478 0.001 1 30 138 1 HEM HBCA H 2.478 0.001 1 stop_ save_