data_27869 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of cytochrome PccH, a crucial protein for microbial electrosynthesis in Geobacter sulfurreducens ; _BMRB_accession_number 27869 _BMRB_flat_file_name bmr27869.str _Entry_type original _Submission_date 2019-04-04 _Accession_date 2019-04-04 _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 Teixeira Liliana R. . 2 Portela Pilar C. . 3 Bruix Marta . . 4 Salgueiro Carlos A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 581 "13C chemical shifts" 485 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-10 update BMRB 'update entry citation' 2019-07-09 original author 'original release' stop_ _Original_release_date 2019-04-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone assignment of cytochrome PccH, a crucial protein for microbial electrosynthesis in Geobacter sulfurreducens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31119489 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Teixeira Liliana R. . 2 Portela Pilar C. . 3 Morgado Leonor . . 4 Pantoja-Uceda David . . 5 Bruix Marta . . 6 Salgueiro Carlos A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 321 _Page_last 326 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytochrome PccH' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PccH_Polypeptide $PccH_Polypeptide 'PROTOPORPHYRIN IX CONTAINING FE' $entity_HEM 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_PccH_Polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PccH_Polypeptide _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GEVTYRKDIKPIFDVRCAGC HGADAAPEYHAFKAEKEKWL AKGQGMRMDTYSHLIFYTAW PDTGALMRRLDDGKNSKDAK PGNMYRHLGATEEERQRNLA VFKAWVGVWNLKKWPDITKE ELNAITVTY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 VAL 4 THR 5 TYR 6 ARG 7 LYS 8 ASP 9 ILE 10 LYS 11 PRO 12 ILE 13 PHE 14 ASP 15 VAL 16 ARG 17 CYS 18 ALA 19 GLY 20 CYS 21 HIS 22 GLY 23 ALA 24 ASP 25 ALA 26 ALA 27 PRO 28 GLU 29 TYR 30 HIS 31 ALA 32 PHE 33 LYS 34 ALA 35 GLU 36 LYS 37 GLU 38 LYS 39 TRP 40 LEU 41 ALA 42 LYS 43 GLY 44 GLN 45 GLY 46 MET 47 ARG 48 MET 49 ASP 50 THR 51 TYR 52 SER 53 HIS 54 LEU 55 ILE 56 PHE 57 TYR 58 THR 59 ALA 60 TRP 61 PRO 62 ASP 63 THR 64 GLY 65 ALA 66 LEU 67 MET 68 ARG 69 ARG 70 LEU 71 ASP 72 ASP 73 GLY 74 LYS 75 ASN 76 SER 77 LYS 78 ASP 79 ALA 80 LYS 81 PRO 82 GLY 83 ASN 84 MET 85 TYR 86 ARG 87 HIS 88 LEU 89 GLY 90 ALA 91 THR 92 GLU 93 GLU 94 GLU 95 ARG 96 GLN 97 ARG 98 ASN 99 LEU 100 ALA 101 VAL 102 PHE 103 LYS 104 ALA 105 TRP 106 VAL 107 GLY 108 VAL 109 TRP 110 ASN 111 LEU 112 LYS 113 LYS 114 TRP 115 PRO 116 ASP 117 ILE 118 THR 119 LYS 120 GLU 121 GLU 122 LEU 123 ASN 124 ALA 125 ILE 126 THR 127 VAL 128 THR 129 TYR 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 "entity_HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _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 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 $PccH_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 $PccH_Polypeptide 'recombinant technology' . Escherichia coli . pCS3274 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 $PccH_Polypeptide 0.64 mM '[U-100% 13C; U-100% 15N]' $entity_HEM 0.64 mM 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % [U-2H] 'sodium phosphate' 32 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 $PccH_Polypeptide 1 mM 'natural abundance' $entity_HEM 1 mM 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % [U-2H] 'sodium phosphate' 32 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . 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 7.5 . pH pressure 1 . atm temperature 298 . 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' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D HCCH-TOCSY' 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 PccH_Polypeptide _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 2 2 GLU HA H 4.389 0.000 1 2 2 2 GLU HB2 H 1.959 0.000 2 3 2 2 GLU HB3 H 2.084 0.000 2 4 2 2 GLU HG2 H 2.088 0.000 2 5 2 2 GLU HG3 H 2.271 0.000 2 6 2 2 GLU C C 175.904 0.039 1 7 2 2 GLU CA C 56.445 0.038 1 8 2 2 GLU CB C 30.362 0.076 1 9 2 2 GLU CG C 36.014 0.048 1 10 3 3 VAL H H 8.239 0.004 1 11 3 3 VAL HA H 4.382 0.002 1 12 3 3 VAL HB H 1.812 0.002 1 13 3 3 VAL HG1 H 0.960 0.004 1 14 3 3 VAL HG2 H 0.961 0.003 1 15 3 3 VAL C C 176.185 0.015 1 16 3 3 VAL CA C 61.920 0.018 1 17 3 3 VAL CB C 32.582 0.024 1 18 3 3 VAL CG1 C 21.599 0.020 2 19 3 3 VAL CG2 C 21.599 0.022 2 20 3 3 VAL N N 123.965 0.034 1 21 4 4 THR H H 9.574 0.001 1 22 4 4 THR HA H 5.159 0.000 1 23 4 4 THR HB H 4.582 0.005 1 24 4 4 THR C C 175.085 0.028 1 25 4 4 THR CA C 58.810 0.027 1 26 4 4 THR CB C 72.409 0.101 1 27 4 4 THR N N 116.174 0.035 1 28 5 5 TYR H H 9.312 0.003 1 29 5 5 TYR HA H 3.470 0.006 1 30 5 5 TYR HB2 H 3.431 0.002 2 31 5 5 TYR C C 176.265 0.033 1 32 5 5 TYR CA C 60.871 0.040 1 33 5 5 TYR CB C 39.284 0.017 1 34 5 5 TYR N N 123.802 0.047 1 35 6 6 ARG H H 8.234 0.004 1 36 6 6 ARG HA H 3.367 0.003 1 37 6 6 ARG HB2 H 1.676 0.004 2 38 6 6 ARG HD2 H 2.925 0.003 2 39 6 6 ARG HD3 H 2.971 0.002 2 40 6 6 ARG C C 177.165 0.018 1 41 6 6 ARG CA C 59.289 0.021 1 42 6 6 ARG CB C 31.541 0.076 1 43 6 6 ARG CG C 26.299 0.021 1 44 6 6 ARG CD C 43.603 0.009 1 45 6 6 ARG N N 114.834 0.027 1 46 7 7 LYS H H 7.245 0.004 1 47 7 7 LYS HA H 4.042 0.003 1 48 7 7 LYS HB2 H 1.486 0.002 2 49 7 7 LYS HB3 H 1.882 0.003 2 50 7 7 LYS HG2 H 1.235 0.002 2 51 7 7 LYS HG3 H 1.321 0.002 2 52 7 7 LYS HD2 H 1.633 0.002 2 53 7 7 LYS HD3 H 1.753 0.003 2 54 7 7 LYS HE2 H 3.020 0.003 2 55 7 7 LYS C C 176.110 0.009 1 56 7 7 LYS CA C 57.267 0.045 1 57 7 7 LYS CB C 32.665 0.062 1 58 7 7 LYS CG C 23.792 0.026 1 59 7 7 LYS CD C 28.741 0.043 1 60 7 7 LYS CE C 40.900 0.047 1 61 7 7 LYS N N 113.270 0.058 1 62 8 8 ASP H H 7.396 0.003 1 63 8 8 ASP HA H 4.726 0.001 1 64 8 8 ASP HB2 H 2.284 0.003 2 65 8 8 ASP HB3 H 2.668 0.002 2 66 8 8 ASP C C 176.007 0.028 1 67 8 8 ASP CA C 55.133 0.046 1 68 8 8 ASP CB C 44.401 0.047 1 69 8 8 ASP N N 113.900 0.010 1 70 9 9 ILE H H 7.007 0.004 1 71 9 9 ILE HA H 3.243 0.002 1 72 9 9 ILE HB H 1.324 0.003 1 73 9 9 ILE HG12 H -0.673 0.002 2 74 9 9 ILE HG13 H 0.385 0.002 2 75 9 9 ILE HG2 H -0.286 0.001 1 76 9 9 ILE HD1 H -0.682 0.002 1 77 9 9 ILE C C 176.573 0.018 1 78 9 9 ILE CA C 59.573 0.056 1 79 9 9 ILE CB C 34.717 0.092 1 80 9 9 ILE CG1 C 23.289 0.031 1 81 9 9 ILE CG2 C 15.816 0.032 1 82 9 9 ILE CD1 C 6.956 0.117 1 83 9 9 ILE N N 118.301 0.035 1 84 10 10 LYS H H 8.526 0.005 1 85 10 10 LYS HA H 3.570 0.002 1 86 10 10 LYS HB2 H 0.663 0.004 2 87 10 10 LYS HB3 H 1.576 0.000 2 88 10 10 LYS HG2 H 1.251 0.003 2 89 10 10 LYS HG3 H 1.394 0.003 2 90 10 10 LYS HD2 H 0.998 0.000 2 91 10 10 LYS HD3 H 1.084 0.004 2 92 10 10 LYS HE2 H 3.199 0.003 2 93 10 10 LYS HE3 H 3.272 0.001 2 94 10 10 LYS C C 173.914 0.000 1 95 10 10 LYS CA C 61.084 0.058 1 96 10 10 LYS CB C 29.332 0.040 1 97 10 10 LYS CG C 24.782 0.076 1 98 10 10 LYS CD C 29.149 0.124 1 99 10 10 LYS CE C 42.248 0.185 1 100 10 10 LYS N N 122.428 0.036 1 101 11 11 PRO HA H 4.323 0.000 1 102 11 11 PRO HB2 H 1.608 0.003 2 103 11 11 PRO HB3 H 2.280 0.027 2 104 11 11 PRO HG2 H 1.793 0.005 2 105 11 11 PRO HG3 H 1.881 0.001 2 106 11 11 PRO HD2 H 2.846 0.002 2 107 11 11 PRO HD3 H 3.219 0.002 2 108 11 11 PRO C C 180.030 0.025 1 109 11 11 PRO CA C 65.795 0.067 1 110 11 11 PRO CB C 30.946 0.059 1 111 11 11 PRO CG C 28.007 0.113 1 112 11 11 PRO CD C 49.319 0.084 1 113 12 12 ILE H H 6.502 0.005 1 114 12 12 ILE HA H 3.621 0.002 1 115 12 12 ILE HB H 1.584 0.002 1 116 12 12 ILE HG12 H 1.666 0.006 2 117 12 12 ILE HG2 H 0.593 0.004 1 118 12 12 ILE HD1 H 0.670 0.001 1 119 12 12 ILE C C 177.185 0.013 1 120 12 12 ILE CA C 64.167 0.029 1 121 12 12 ILE CB C 38.642 0.044 1 122 12 12 ILE CG1 C 27.670 0.035 1 123 12 12 ILE CG2 C 16.594 0.061 1 124 12 12 ILE CD1 C 14.048 0.049 1 125 12 12 ILE N N 115.262 0.026 1 126 13 13 PHE H H 8.896 0.001 1 127 13 13 PHE HA H 3.154 0.002 1 128 13 13 PHE HB2 H 2.393 0.000 2 129 13 13 PHE HB3 H 3.273 0.004 2 130 13 13 PHE C C 177.823 0.020 1 131 13 13 PHE CA C 62.491 0.040 1 132 13 13 PHE CB C 39.591 0.055 1 133 13 13 PHE N N 121.584 0.033 1 134 14 14 ASP H H 9.296 0.003 1 135 14 14 ASP HA H 4.544 0.000 1 136 14 14 ASP HB2 H 2.655 0.000 2 137 14 14 ASP HB3 H 2.692 0.006 2 138 14 14 ASP C C 176.703 0.014 1 139 14 14 ASP CA C 57.203 0.023 1 140 14 14 ASP CB C 39.821 0.005 1 141 14 14 ASP N N 119.277 0.032 1 142 15 15 VAL H H 6.830 0.004 1 143 15 15 VAL HA H 4.126 0.002 1 144 15 15 VAL HB H 1.933 0.002 1 145 15 15 VAL HG1 H 0.997 0.002 1 146 15 15 VAL HG2 H 0.871 0.001 1 147 15 15 VAL C C 177.051 0.010 1 148 15 15 VAL CA C 63.384 0.028 1 149 15 15 VAL CB C 33.081 0.099 1 150 15 15 VAL CG1 C 20.992 0.057 2 151 15 15 VAL CG2 C 21.034 0.077 2 152 15 15 VAL N N 114.282 0.047 1 153 16 16 ARG H H 8.266 0.004 1 154 16 16 ARG HA H 3.945 0.001 1 155 16 16 ARG C C 176.652 0.026 1 156 16 16 ARG CA C 55.078 0.059 1 157 16 16 ARG CB C 28.978 0.110 1 158 16 16 ARG CG C 24.648 0.000 1 159 16 16 ARG N N 115.177 0.036 1 160 17 17 CYS H H 7.455 0.004 1 161 17 17 CYS HA H 2.140 0.005 1 162 17 17 CYS HB2 H 0.245 0.008 2 163 17 17 CYS C C 175.900 0.016 1 164 17 17 CYS CA C 52.292 0.027 1 165 17 17 CYS CB C 34.814 0.116 1 166 17 17 CYS N N 113.575 0.021 1 167 18 18 ALA H H 6.954 0.003 1 168 18 18 ALA HA H 4.351 0.002 1 169 18 18 ALA HB H 1.917 0.002 1 170 18 18 ALA C C 177.926 0.025 1 171 18 18 ALA CA C 55.772 0.018 1 172 18 18 ALA CB C 19.169 0.049 1 173 18 18 ALA N N 119.025 0.024 1 174 19 19 GLY H H 8.598 0.004 1 175 19 19 GLY HA2 H 3.661 0.000 2 176 19 19 GLY HA3 H 4.033 0.000 2 177 19 19 GLY C C 174.829 0.000 1 178 19 19 GLY CA C 46.441 0.046 1 179 19 19 GLY N N 105.581 0.019 1 180 20 20 CYS H H 6.730 0.003 1 181 20 20 CYS HA H 5.309 0.000 1 182 20 20 CYS HB2 H 0.270 0.000 2 183 20 20 CYS C C 175.493 0.026 1 184 20 20 CYS CA C 55.052 0.037 1 185 20 20 CYS CB C 34.856 0.007 1 186 20 20 CYS N N 114.306 0.023 1 187 21 21 HIS H H 9.239 0.003 1 188 21 21 HIS C C 177.725 0.000 1 189 21 21 HIS CA C 46.814 0.011 1 190 21 21 HIS N N 117.397 0.024 1 191 22 22 GLY H H 10.391 0.003 1 192 22 22 GLY HA2 H 5.860 0.000 2 193 22 22 GLY C C 175.575 0.006 1 194 22 22 GLY CA C 46.184 0.027 1 195 22 22 GLY N N 120.820 0.036 1 196 23 23 ALA H H 9.255 0.003 1 197 23 23 ALA HA H 4.647 0.003 1 198 23 23 ALA HB H 1.857 0.000 1 199 23 23 ALA C C 178.485 0.017 1 200 23 23 ALA CA C 55.112 0.054 1 201 23 23 ALA CB C 19.139 0.074 1 202 23 23 ALA N N 127.955 0.039 1 203 24 24 ASP H H 8.516 0.004 1 204 24 24 ASP HA H 5.236 0.001 1 205 24 24 ASP HB2 H 2.680 0.000 2 206 24 24 ASP HB3 H 3.052 0.000 2 207 24 24 ASP C C 174.315 0.030 1 208 24 24 ASP CA C 54.158 0.038 1 209 24 24 ASP CB C 41.833 0.019 1 210 24 24 ASP N N 115.525 0.026 1 211 25 25 ALA H H 7.792 0.003 1 212 25 25 ALA HA H 4.962 0.003 1 213 25 25 ALA HB H 2.611 0.001 1 214 25 25 ALA C C 177.324 0.018 1 215 25 25 ALA CA C 51.417 0.070 1 216 25 25 ALA CB C 20.526 0.136 1 217 25 25 ALA N N 121.985 0.031 1 218 26 26 ALA H H 8.623 0.042 1 219 26 26 ALA HA H 2.960 0.005 1 220 26 26 ALA HB H 0.601 0.001 1 221 26 26 ALA CA C 50.358 0.041 1 222 26 26 ALA CB C 16.905 0.078 1 223 26 26 ALA N N 125.290 0.064 1 224 27 27 PRO HA H 4.622 0.000 1 225 27 27 PRO HB2 H 2.429 0.003 2 226 27 27 PRO HB3 H 2.946 0.002 2 227 27 27 PRO HG2 H 2.299 0.000 2 228 27 27 PRO HG3 H 2.638 0.001 2 229 27 27 PRO HD2 H 3.723 0.000 2 230 27 27 PRO C C 175.915 0.005 1 231 27 27 PRO CA C 65.532 0.058 1 232 27 27 PRO CB C 32.918 0.061 1 233 27 27 PRO CG C 27.835 0.096 1 234 27 27 PRO CD C 50.833 0.042 1 235 28 28 GLU H H 6.992 0.001 1 236 28 28 GLU HA H 5.487 0.000 1 237 28 28 GLU HB2 H 0.974 0.001 2 238 28 28 GLU HB3 H 1.018 0.001 2 239 28 28 GLU C C 176.824 0.015 1 240 28 28 GLU CA C 52.727 0.031 1 241 28 28 GLU CB C 35.618 0.006 1 242 28 28 GLU CG C 36.638 0.021 1 243 28 28 GLU N N 108.147 0.039 1 244 29 29 TYR H H 9.675 0.003 1 245 29 29 TYR HA H 4.075 0.000 1 246 29 29 TYR HB2 H 2.512 0.002 2 247 29 29 TYR C C 177.764 0.000 1 248 29 29 TYR CA C 62.702 0.013 1 249 29 29 TYR CB C 38.988 0.025 1 250 29 29 TYR N N 127.511 0.018 1 251 30 30 HIS H H 8.933 0.004 1 252 30 30 HIS HA H 4.039 0.001 1 253 30 30 HIS HB2 H 2.573 0.002 2 254 30 30 HIS HB3 H 3.265 0.000 2 255 30 30 HIS C C 178.059 0.013 1 256 30 30 HIS CA C 60.097 0.059 1 257 30 30 HIS CB C 31.260 0.046 1 258 30 30 HIS N N 114.733 0.025 1 259 31 31 ALA H H 6.712 0.001 1 260 31 31 ALA HA H 4.640 0.002 1 261 31 31 ALA HB H 1.904 0.000 1 262 31 31 ALA C C 178.899 0.015 1 263 31 31 ALA CA C 54.240 0.031 1 264 31 31 ALA CB C 18.336 0.049 1 265 31 31 ALA N N 121.000 0.010 1 266 32 32 PHE H H 7.556 0.004 1 267 32 32 PHE HA H 3.987 0.002 1 268 32 32 PHE HB2 H 2.831 0.000 2 269 32 32 PHE HB3 H 3.398 0.000 2 270 32 32 PHE C C 175.813 0.031 1 271 32 32 PHE CA C 60.939 0.095 1 272 32 32 PHE CB C 38.629 0.028 1 273 32 32 PHE N N 118.122 0.057 1 274 33 33 LYS H H 7.903 0.003 1 275 33 33 LYS HA H 3.381 0.002 1 276 33 33 LYS HB2 H 1.603 0.001 2 277 33 33 LYS HB3 H 1.694 0.000 2 278 33 33 LYS HG2 H 1.028 0.002 2 279 33 33 LYS HD2 H 1.411 0.003 2 280 33 33 LYS HE2 H 2.704 0.000 2 281 33 33 LYS HE3 H 2.868 0.000 2 282 33 33 LYS C C 178.150 0.014 1 283 33 33 LYS CA C 57.888 0.038 1 284 33 33 LYS CB C 31.511 0.072 1 285 33 33 LYS CG C 23.776 0.013 1 286 33 33 LYS CD C 27.958 0.069 1 287 33 33 LYS CE C 41.441 0.008 1 288 33 33 LYS N N 113.868 0.019 1 289 34 34 ALA H H 7.412 0.003 1 290 34 34 ALA HA H 4.271 0.001 1 291 34 34 ALA HB H 1.692 0.000 1 292 34 34 ALA C C 178.299 0.044 1 293 34 34 ALA CA C 53.867 0.027 1 294 34 34 ALA CB C 19.281 0.050 1 295 34 34 ALA N N 117.953 0.035 1 296 35 35 GLU H H 7.189 0.005 1 297 35 35 GLU HA H 4.754 0.002 1 298 35 35 GLU HB2 H 2.041 0.003 2 299 35 35 GLU HB3 H 2.300 0.001 2 300 35 35 GLU HG2 H 2.380 0.002 2 301 35 35 GLU HG3 H 2.335 0.036 2 302 35 35 GLU C C 175.706 0.016 1 303 35 35 GLU CA C 53.873 0.067 1 304 35 35 GLU CB C 30.767 0.024 1 305 35 35 GLU CG C 36.504 0.055 1 306 35 35 GLU N N 117.226 0.045 1 307 36 36 LYS H H 7.159 0.003 1 308 36 36 LYS HA H 3.134 0.001 1 309 36 36 LYS HB2 H 1.172 0.001 2 310 36 36 LYS HG2 H 0.803 0.002 2 311 36 36 LYS HG3 H 0.910 0.003 2 312 36 36 LYS HD2 H 1.368 0.002 2 313 36 36 LYS HE2 H 2.740 0.002 2 314 36 36 LYS C C 177.656 0.038 1 315 36 36 LYS CA C 60.599 0.024 1 316 36 36 LYS CB C 32.316 0.055 1 317 36 36 LYS CG C 23.805 0.032 1 318 36 36 LYS CD C 29.375 0.082 1 319 36 36 LYS CE C 41.481 0.026 1 320 36 36 LYS N N 122.320 0.044 1 321 37 37 GLU H H 8.619 0.004 1 322 37 37 GLU HA H 3.700 0.001 1 323 37 37 GLU HB2 H 1.862 0.002 2 324 37 37 GLU HG2 H 2.181 0.002 2 325 37 37 GLU C C 178.820 0.002 1 326 37 37 GLU CA C 59.745 0.024 1 327 37 37 GLU CB C 28.096 0.076 1 328 37 37 GLU CG C 36.463 0.030 1 329 37 37 GLU N N 115.583 0.042 1 330 38 38 LYS H H 7.433 0.002 1 331 38 38 LYS HA H 3.787 0.002 1 332 38 38 LYS HB2 H 1.427 0.002 2 333 38 38 LYS HB3 H 1.586 0.002 2 334 38 38 LYS HG2 H 0.484 0.000 2 335 38 38 LYS HG3 H 0.984 0.003 2 336 38 38 LYS HD2 H 1.176 0.003 2 337 38 38 LYS HD3 H 1.272 0.002 2 338 38 38 LYS HE2 H 2.454 0.001 2 339 38 38 LYS C C 177.930 0.004 1 340 38 38 LYS CA C 58.508 0.035 1 341 38 38 LYS CB C 31.650 0.053 1 342 38 38 LYS CG C 23.876 0.048 1 343 38 38 LYS CD C 29.066 0.084 1 344 38 38 LYS CE C 41.581 0.086 1 345 38 38 LYS N N 119.702 0.027 1 346 39 39 TRP H H 6.921 0.002 1 347 39 39 TRP HA H 4.343 0.000 1 348 39 39 TRP HB2 H 2.983 0.000 2 349 39 39 TRP C C 179.013 0.000 1 350 39 39 TRP CA C 58.963 0.058 1 351 39 39 TRP CB C 29.382 0.008 1 352 39 39 TRP N N 120.007 0.014 1 353 40 40 LEU H H 8.853 0.002 1 354 40 40 LEU HA H 3.604 0.001 1 355 40 40 LEU HB2 H 1.000 0.006 2 356 40 40 LEU HB3 H 1.515 0.003 2 357 40 40 LEU HG H 0.407 0.006 1 358 40 40 LEU HD1 H 0.051 0.002 1 359 40 40 LEU HD2 H 0.048 0.001 1 360 40 40 LEU C C 181.200 0.000 1 361 40 40 LEU CA C 57.402 0.036 1 362 40 40 LEU CB C 40.953 0.058 1 363 40 40 LEU CG C 25.237 0.020 1 364 40 40 LEU CD1 C 21.676 0.044 2 365 40 40 LEU CD2 C 21.675 0.038 2 366 40 40 LEU N N 119.319 0.027 1 367 41 41 ALA H H 7.622 0.004 1 368 41 41 ALA HA H 3.995 0.001 1 369 41 41 ALA HB H 1.373 0.002 1 370 41 41 ALA C C 178.627 0.007 1 371 41 41 ALA CA C 54.476 0.026 1 372 41 41 ALA CB C 17.647 0.053 1 373 41 41 ALA N N 121.709 0.018 1 374 42 42 LYS H H 7.080 0.004 1 375 42 42 LYS HA H 4.387 0.001 1 376 42 42 LYS HB2 H 1.841 0.000 2 377 42 42 LYS HB3 H 2.105 0.002 2 378 42 42 LYS HG2 H 1.468 0.003 2 379 42 42 LYS HD2 H 1.623 0.002 2 380 42 42 LYS HD3 H 1.689 0.000 2 381 42 42 LYS HE2 H 2.861 0.002 2 382 42 42 LYS HE3 H 2.911 0.001 2 383 42 42 LYS C C 176.129 0.011 1 384 42 42 LYS CA C 54.891 0.068 1 385 42 42 LYS CB C 32.818 0.034 1 386 42 42 LYS CG C 24.396 0.038 1 387 42 42 LYS CD C 29.228 0.050 1 388 42 42 LYS CE C 41.859 0.038 1 389 42 42 LYS N N 114.683 0.021 1 390 43 43 GLY H H 7.759 0.002 1 391 43 43 GLY HA2 H 3.456 0.000 2 392 43 43 GLY HA3 H 2.923 0.000 2 393 43 43 GLY C C 173.014 0.028 1 394 43 43 GLY CA C 44.964 0.019 1 395 43 43 GLY N N 109.190 0.018 1 396 44 44 GLN H H 7.288 0.004 1 397 44 44 GLN HA H 3.518 0.000 1 398 44 44 GLN HB2 H 2.092 0.000 2 399 44 44 GLN HB3 H 2.673 0.005 2 400 44 44 GLN C C 173.354 0.011 1 401 44 44 GLN CA C 53.625 0.022 1 402 44 44 GLN CB C 32.319 0.011 1 403 44 44 GLN N N 116.274 0.027 1 404 45 45 GLY H H 8.155 0.001 1 405 45 45 GLY HA2 H 3.874 0.000 2 406 45 45 GLY CA C 44.706 0.047 1 407 45 45 GLY N N 103.691 0.013 1 408 46 46 MET H H 11.805 0.000 1 409 46 46 MET HA H 6.322 0.005 1 410 46 46 MET HB2 H 2.561 0.002 2 411 46 46 MET HB3 H 2.801 0.004 2 412 46 46 MET HG2 H 4.014 0.000 2 413 46 46 MET HG3 H 4.471 0.002 2 414 46 46 MET C C 178.045 0.000 1 415 46 46 MET CA C 56.879 0.048 1 416 46 46 MET CB C 30.730 0.017 1 417 46 46 MET CG C 34.610 0.032 1 418 46 46 MET N N 122.758 0.000 1 419 47 47 ARG H H 10.384 0.004 1 420 47 47 ARG HA H 5.591 0.002 1 421 47 47 ARG HB2 H 2.427 0.002 2 422 47 47 ARG HB3 H 2.890 0.005 2 423 47 47 ARG HG2 H 2.022 0.002 2 424 47 47 ARG HG3 H 2.316 0.009 2 425 47 47 ARG HD2 H 2.747 0.003 2 426 47 47 ARG HD3 H 3.507 0.002 2 427 47 47 ARG C C 177.899 0.026 1 428 47 47 ARG CA C 60.458 0.075 1 429 47 47 ARG CB C 31.161 0.103 1 430 47 47 ARG CG C 28.181 0.061 1 431 47 47 ARG CD C 44.218 0.056 1 432 47 47 ARG N N 127.403 0.067 1 433 48 48 MET H H 11.248 0.005 1 434 48 48 MET HA H 5.737 0.002 1 435 48 48 MET HB2 H 3.787 0.000 2 436 48 48 MET HB3 H 4.280 0.003 2 437 48 48 MET HG2 H 4.067 0.002 2 438 48 48 MET HG3 H 5.341 0.004 2 439 48 48 MET C C 174.622 0.000 1 440 48 48 MET CA C 56.956 0.066 1 441 48 48 MET CB C 39.804 0.046 1 442 48 48 MET CG C 37.197 0.067 1 443 48 48 MET N N 125.116 0.026 1 444 49 49 ASP H H 9.110 0.004 1 445 49 49 ASP HA H 4.556 0.001 1 446 49 49 ASP HB2 H 3.738 0.000 2 447 49 49 ASP HB3 H 3.912 0.000 2 448 49 49 ASP C C 175.558 0.005 1 449 49 49 ASP CA C 55.813 0.065 1 450 49 49 ASP CB C 41.229 0.034 1 451 49 49 ASP N N 120.585 0.044 1 452 50 50 THR H H 7.830 0.002 1 453 50 50 THR HA H 5.156 0.001 1 454 50 50 THR HB H 5.322 0.004 1 455 50 50 THR C C 173.861 0.022 1 456 50 50 THR CA C 60.323 0.032 1 457 50 50 THR CB C 72.829 0.059 1 458 50 50 THR N N 108.941 0.037 1 459 51 51 TYR H H 9.049 0.004 1 460 51 51 TYR HA H 3.607 0.001 1 461 51 51 TYR HB2 H 2.777 0.000 2 462 51 51 TYR HB3 H 2.860 0.001 2 463 51 51 TYR C C 176.397 0.016 1 464 51 51 TYR CA C 62.082 0.042 1 465 51 51 TYR CB C 38.406 0.004 1 466 51 51 TYR N N 122.046 0.020 1 467 52 52 SER H H 7.804 0.005 1 468 52 52 SER HA H 4.120 0.001 1 469 52 52 SER HB2 H 2.443 0.001 2 470 52 52 SER HB3 H 3.059 0.000 2 471 52 52 SER C C 175.288 0.008 1 472 52 52 SER CA C 64.343 0.030 1 473 52 52 SER CB C 61.500 0.019 1 474 52 52 SER N N 112.772 0.031 1 475 53 53 HIS H H 8.996 0.004 1 476 53 53 HIS HA H 4.472 0.000 1 477 53 53 HIS HB2 H 3.257 0.005 2 478 53 53 HIS C C 177.808 0.012 1 479 53 53 HIS CA C 62.309 0.016 1 480 53 53 HIS CB C 31.044 0.115 1 481 53 53 HIS N N 117.820 0.023 1 482 54 54 LEU H H 8.485 0.004 1 483 54 54 LEU HA H 3.794 0.002 1 484 54 54 LEU HB2 H 1.435 0.002 2 485 54 54 LEU C C 179.618 0.020 1 486 54 54 LEU CA C 58.191 0.018 1 487 54 54 LEU CB C 31.869 0.005 1 488 54 54 LEU CG C 29.246 0.008 1 489 54 54 LEU N N 119.506 0.021 1 490 55 55 ILE H H 8.562 0.003 1 491 55 55 ILE HA H 4.165 0.002 1 492 55 55 ILE HB H 2.305 0.001 1 493 55 55 ILE HG12 H 1.590 0.002 2 494 55 55 ILE HG13 H 1.653 0.003 2 495 55 55 ILE HG2 H 0.670 0.002 1 496 55 55 ILE HD1 H 0.629 0.002 1 497 55 55 ILE C C 177.495 0.005 1 498 55 55 ILE CA C 65.719 0.083 1 499 55 55 ILE CB C 37.638 0.049 1 500 55 55 ILE CG1 C 24.013 0.023 1 501 55 55 ILE CG2 C 17.177 0.036 1 502 55 55 ILE CD1 C 13.655 0.052 1 503 55 55 ILE N N 110.419 0.022 1 504 56 56 PHE H H 6.861 0.003 1 505 56 56 PHE HA H 4.411 0.000 1 506 56 56 PHE HB2 H 3.087 0.008 2 507 56 56 PHE HB3 H 3.238 0.000 2 508 56 56 PHE C C 172.346 0.010 1 509 56 56 PHE CA C 58.711 0.049 1 510 56 56 PHE CB C 39.961 1.962 1 511 56 56 PHE N N 125.209 0.034 1 512 57 57 TYR H H 7.258 0.005 1 513 57 57 TYR HA H 4.415 0.002 1 514 57 57 TYR HB2 H 2.586 0.004 2 515 57 57 TYR HB3 H 2.929 0.002 2 516 57 57 TYR C C 174.250 0.003 1 517 57 57 TYR CA C 57.940 0.022 1 518 57 57 TYR CB C 37.538 0.044 1 519 57 57 TYR N N 111.492 0.022 1 520 58 58 THR H H 7.647 0.002 1 521 58 58 THR HA H 4.236 0.002 1 522 58 58 THR HB H 3.614 0.001 1 523 58 58 THR C C 173.421 0.018 1 524 58 58 THR CA C 59.208 0.039 1 525 58 58 THR CB C 69.260 0.047 1 526 58 58 THR N N 108.715 0.014 1 527 59 59 ALA H H 8.272 0.006 1 528 59 59 ALA HA H 3.689 0.001 1 529 59 59 ALA HB H -0.569 0.002 1 530 59 59 ALA C C 175.820 0.026 1 531 59 59 ALA CA C 53.800 0.044 1 532 59 59 ALA CB C 17.015 0.033 1 533 59 59 ALA N N 124.788 0.057 1 534 60 60 TRP H H 6.055 0.002 1 535 60 60 TRP HA H 3.570 0.001 1 536 60 60 TRP HB2 H 2.895 0.000 2 537 60 60 TRP C C 170.867 0.000 1 538 60 60 TRP CA C 54.776 0.018 1 539 60 60 TRP CB C 29.615 0.016 1 540 60 60 TRP N N 116.172 0.045 1 541 61 61 PRO HA H 2.736 0.001 1 542 61 61 PRO HB2 H 0.456 0.005 2 543 61 61 PRO HB3 H 0.651 0.002 2 544 61 61 PRO HG2 H -1.042 0.000 2 545 61 61 PRO HG3 H 0.300 0.000 2 546 61 61 PRO HD2 H 0.851 0.008 2 547 61 61 PRO HD3 H 2.583 0.007 2 548 61 61 PRO C C 178.186 0.000 1 549 61 61 PRO CA C 61.936 0.065 1 550 61 61 PRO CB C 33.184 0.105 1 551 61 61 PRO CG C 24.307 0.081 1 552 61 61 PRO CD C 49.498 0.040 1 553 62 62 ASP H H 7.362 0.003 1 554 62 62 ASP HA H 4.546 0.000 1 555 62 62 ASP HB2 H 1.593 0.000 2 556 62 62 ASP HB3 H 2.432 0.006 2 557 62 62 ASP C C 173.423 0.000 1 558 62 62 ASP CA C 49.331 0.039 1 559 62 62 ASP CB C 34.975 0.006 1 560 62 62 ASP N N 119.697 0.031 1 561 63 63 THR H H 6.931 0.004 1 562 63 63 THR HA H 3.301 0.003 1 563 63 63 THR HB H 3.596 0.000 1 564 63 63 THR C C 177.112 0.005 1 565 63 63 THR CA C 63.392 0.056 1 566 63 63 THR CB C 69.777 0.082 1 567 63 63 THR N N 112.672 0.022 1 568 64 64 GLY H H 9.352 0.003 1 569 64 64 GLY HA2 H 3.863 0.000 2 570 64 64 GLY C C 173.484 0.050 1 571 64 64 GLY CA C 46.222 0.038 1 572 64 64 GLY N N 114.301 0.031 1 573 65 65 ALA H H 7.551 0.001 1 574 65 65 ALA HA H 3.580 0.001 1 575 65 65 ALA HB H 1.344 0.002 1 576 65 65 ALA C C 179.105 0.020 1 577 65 65 ALA CA C 55.869 0.057 1 578 65 65 ALA CB C 19.876 0.031 1 579 65 65 ALA N N 126.993 0.039 1 580 66 66 LEU H H 9.117 0.006 1 581 66 66 LEU HA H 2.282 0.002 1 582 66 66 LEU HB2 H 0.672 0.001 2 583 66 66 LEU HB3 H 1.242 0.004 2 584 66 66 LEU HG H 0.527 0.003 1 585 66 66 LEU HD1 H -0.575 0.000 1 586 66 66 LEU HD2 H -0.577 0.001 1 587 66 66 LEU C C 175.714 0.021 1 588 66 66 LEU CA C 57.251 0.036 1 589 66 66 LEU CB C 41.718 0.046 1 590 66 66 LEU CG C 25.684 0.026 1 591 66 66 LEU CD1 C 23.606 0.094 2 592 66 66 LEU CD2 C 23.608 0.100 2 593 66 66 LEU N N 115.900 0.017 1 594 67 67 MET H H 6.350 0.004 1 595 67 67 MET HA H 2.614 0.001 1 596 67 67 MET HB2 H 0.071 0.003 2 597 67 67 MET HB3 H 1.421 0.007 2 598 67 67 MET HG2 H 1.298 0.002 2 599 67 67 MET HG3 H 1.539 0.002 2 600 67 67 MET C C 176.559 0.014 1 601 67 67 MET CA C 58.622 0.044 1 602 67 67 MET CB C 32.255 0.057 1 603 67 67 MET CG C 36.368 0.028 1 604 67 67 MET N N 112.577 0.032 1 605 68 68 ARG H H 8.381 0.002 1 606 68 68 ARG HA H 3.853 0.004 1 607 68 68 ARG C C 180.840 0.015 1 608 68 68 ARG CA C 59.842 0.062 1 609 68 68 ARG CB C 31.111 0.000 1 610 68 68 ARG CG C 28.730 0.000 1 611 68 68 ARG N N 115.719 0.029 1 612 69 69 ARG H H 8.063 0.003 1 613 69 69 ARG C C 177.831 0.020 1 614 69 69 ARG CA C 56.470 0.017 1 615 69 69 ARG CB C 30.232 0.000 1 616 69 69 ARG N N 110.545 0.038 1 617 70 70 LEU H H 7.241 0.006 1 618 70 70 LEU HA H 4.550 0.003 1 619 70 70 LEU HB2 H 1.418 0.002 2 620 70 70 LEU HB3 H 1.714 0.002 2 621 70 70 LEU HG H -0.977 0.001 1 622 70 70 LEU HD1 H -0.894 0.002 1 623 70 70 LEU HD2 H -0.893 0.000 1 624 70 70 LEU C C 174.186 0.000 1 625 70 70 LEU CA C 54.005 0.076 1 626 70 70 LEU CB C 41.657 0.049 1 627 70 70 LEU CG C 24.262 0.098 1 628 70 70 LEU CD1 C 20.864 0.051 2 629 70 70 LEU CD2 C 20.875 0.049 2 630 70 70 LEU N N 115.096 0.046 1 631 71 71 ASP H H 7.249 0.003 1 632 71 71 ASP HA H 4.515 0.001 1 633 71 71 ASP HB2 H 2.741 0.002 2 634 71 71 ASP HB3 H 3.665 0.001 2 635 71 71 ASP C C 175.423 0.025 1 636 71 71 ASP CA C 58.343 0.039 1 637 71 71 ASP CB C 44.182 0.029 1 638 71 71 ASP N N 115.082 0.059 1 639 72 72 ASP H H 7.111 0.003 1 640 72 72 ASP HA H 3.410 0.000 1 641 72 72 ASP HB2 H 2.224 0.002 2 642 72 72 ASP HB3 H 2.651 0.002 2 643 72 72 ASP C C 175.810 0.004 1 644 72 72 ASP CA C 53.662 0.052 1 645 72 72 ASP CB C 40.338 0.050 1 646 72 72 ASP N N 118.569 0.031 1 647 73 73 GLY H H 8.614 0.002 1 648 73 73 GLY HA2 H 4.202 0.000 2 649 73 73 GLY HA3 H 3.463 0.000 2 650 73 73 GLY C C 175.116 0.000 1 651 73 73 GLY CA C 44.098 0.030 1 652 73 73 GLY N N 109.478 0.015 1 653 74 74 LYS H H 8.077 0.003 1 654 74 74 LYS HA H 4.139 0.002 1 655 74 74 LYS HG2 H 1.395 0.001 2 656 74 74 LYS HG3 H 1.600 0.061 2 657 74 74 LYS HD2 H 1.736 0.002 2 658 74 74 LYS HE2 H 3.016 0.002 2 659 74 74 LYS C C 177.866 0.015 1 660 74 74 LYS CA C 58.708 0.055 1 661 74 74 LYS CB C 32.368 0.104 1 662 74 74 LYS CG C 25.721 0.068 1 663 74 74 LYS CD C 28.673 0.020 1 664 74 74 LYS CE C 42.073 0.038 1 665 74 74 LYS N N 120.152 0.020 1 666 75 75 ASN H H 9.205 0.003 1 667 75 75 ASN HA H 5.104 0.000 1 668 75 75 ASN HB2 H 2.892 0.000 2 669 75 75 ASN HB3 H 3.025 0.000 2 670 75 75 ASN C C 174.054 0.012 1 671 75 75 ASN CA C 52.961 0.019 1 672 75 75 ASN CB C 40.908 0.051 1 673 75 75 ASN N N 114.183 0.025 1 674 76 76 SER H H 7.350 0.003 1 675 76 76 SER HA H 4.642 0.001 1 676 76 76 SER HB2 H 4.121 0.000 2 677 76 76 SER HB3 H 4.221 0.000 2 678 76 76 SER C C 175.746 0.000 1 679 76 76 SER CA C 57.055 0.082 1 680 76 76 SER CB C 65.414 0.019 1 681 76 76 SER N N 114.934 0.043 1 682 77 77 LYS H H 8.384 0.000 1 683 77 77 LYS HA H 4.187 0.002 1 684 77 77 LYS HB2 H 1.921 0.004 2 685 77 77 LYS HB3 H 1.963 0.002 2 686 77 77 LYS HG2 H 1.561 0.000 2 687 77 77 LYS HD2 H 1.777 0.003 2 688 77 77 LYS HE2 H 3.080 0.002 2 689 77 77 LYS C C 177.100 0.000 1 690 77 77 LYS CA C 58.691 0.040 1 691 77 77 LYS CB C 31.965 0.056 1 692 77 77 LYS CG C 24.484 0.027 1 693 77 77 LYS CD C 28.919 0.035 1 694 77 77 LYS CE C 42.017 0.054 1 695 77 77 LYS N N 124.216 0.000 1 696 78 78 ASP H H 8.340 0.003 1 697 78 78 ASP HA H 4.675 0.001 1 698 78 78 ASP HB2 H 2.782 0.000 2 699 78 78 ASP HB3 H 3.038 0.002 2 700 78 78 ASP C C 175.234 0.008 1 701 78 78 ASP CA C 53.405 0.018 1 702 78 78 ASP CB C 40.273 0.030 1 703 78 78 ASP N N 116.891 0.025 1 704 79 79 ALA H H 7.882 0.003 1 705 79 79 ALA HA H 4.584 0.002 1 706 79 79 ALA HB H 1.558 0.000 1 707 79 79 ALA C C 176.373 0.017 1 708 79 79 ALA CA C 52.875 0.046 1 709 79 79 ALA CB C 16.761 0.075 1 710 79 79 ALA N N 118.333 0.026 1 711 80 80 LYS H H 7.752 0.004 1 712 80 80 LYS HA H 5.015 0.001 1 713 80 80 LYS HB2 H 1.974 0.002 2 714 80 80 LYS HB3 H 2.099 0.002 2 715 80 80 LYS HG2 H 1.689 0.000 2 716 80 80 LYS HD2 H 1.959 0.001 2 717 80 80 LYS HE2 H 3.274 0.002 2 718 80 80 LYS C C 174.812 0.000 1 719 80 80 LYS CA C 53.593 0.042 1 720 80 80 LYS CB C 32.879 0.037 1 721 80 80 LYS CG C 24.621 0.028 1 722 80 80 LYS CD C 29.174 0.040 1 723 80 80 LYS CE C 42.396 0.065 1 724 80 80 LYS N N 119.074 0.034 1 725 81 81 PRO HA H 4.550 0.000 1 726 81 81 PRO HB2 H 2.534 0.002 2 727 81 81 PRO HB3 H 2.693 0.003 2 728 81 81 PRO HG2 H 2.292 0.002 2 729 81 81 PRO HG3 H 2.534 0.002 2 730 81 81 PRO HD2 H 4.047 0.001 2 731 81 81 PRO HD3 H 4.236 0.003 2 732 81 81 PRO C C 179.110 0.010 1 733 81 81 PRO CA C 62.716 0.023 1 734 81 81 PRO CB C 32.681 0.042 1 735 81 81 PRO CG C 27.289 0.024 1 736 81 81 PRO CD C 51.020 0.015 1 737 82 82 GLY H H 9.770 0.006 1 738 82 82 GLY HA2 H 3.484 0.000 2 739 82 82 GLY HA3 H 5.114 0.000 2 740 82 82 GLY C C 178.250 0.014 1 741 82 82 GLY CA C 46.209 0.046 1 742 82 82 GLY N N 110.157 0.025 1 743 83 83 ASN H H 10.746 0.007 1 744 83 83 ASN HA H 6.772 0.000 1 745 83 83 ASN HB2 H 4.644 0.000 2 746 83 83 ASN HB3 H 5.806 0.000 2 747 83 83 ASN C C 181.502 0.033 1 748 83 83 ASN CA C 57.591 0.039 1 749 83 83 ASN CB C 40.235 0.088 1 750 83 83 ASN N N 122.285 0.031 1 751 84 84 MET H H 12.376 0.003 1 752 84 84 MET C C 178.550 0.000 1 753 84 84 MET CA C 60.705 0.035 1 754 84 84 MET N N 118.397 0.006 1 755 85 85 TYR H H 9.670 0.004 1 756 85 85 TYR HA H 4.438 0.001 1 757 85 85 TYR HB2 H 3.808 0.006 2 758 85 85 TYR HB3 H 3.909 0.002 2 759 85 85 TYR C C 178.148 0.016 1 760 85 85 TYR CA C 62.429 0.053 1 761 85 85 TYR CB C 39.033 0.087 1 762 85 85 TYR N N 127.473 0.073 1 763 86 86 ARG H H 10.274 0.002 1 764 86 86 ARG HA H 4.299 0.001 1 765 86 86 ARG HB2 H 2.520 0.003 2 766 86 86 ARG HB3 H 2.636 0.003 2 767 86 86 ARG HG2 H 1.767 0.002 2 768 86 86 ARG HG3 H 2.911 0.000 2 769 86 86 ARG HD2 H 4.070 0.003 2 770 86 86 ARG HD3 H 4.106 0.003 2 771 86 86 ARG CA C 57.882 0.047 1 772 86 86 ARG CB C 29.633 0.116 1 773 86 86 ARG CG C 26.024 0.037 1 774 86 86 ARG CD C 44.318 0.028 1 775 86 86 ARG N N 115.123 0.027 1 776 87 87 HIS H H 8.462 0.005 1 777 87 87 HIS HA H 5.005 0.000 1 778 87 87 HIS HB2 H 2.807 0.004 2 779 87 87 HIS C C 175.937 0.004 1 780 87 87 HIS CA C 56.791 0.046 1 781 87 87 HIS CB C 30.750 0.022 1 782 87 87 HIS N N 116.824 0.107 1 783 88 88 LEU H H 8.251 0.004 1 784 88 88 LEU HA H 3.448 0.002 1 785 88 88 LEU HB2 H 1.519 0.003 2 786 88 88 LEU HB3 H 1.868 0.003 2 787 88 88 LEU HG H 0.968 0.001 1 788 88 88 LEU HD1 H 0.136 0.001 1 789 88 88 LEU HD2 H 0.136 0.001 1 790 88 88 LEU C C 173.964 0.009 1 791 88 88 LEU CA C 55.903 0.078 1 792 88 88 LEU CB C 42.645 0.042 1 793 88 88 LEU CG C 26.397 0.106 1 794 88 88 LEU CD1 C 23.499 0.052 2 795 88 88 LEU CD2 C 23.497 0.047 2 796 88 88 LEU N N 117.813 0.028 1 797 89 89 GLY H H 7.190 0.002 1 798 89 89 GLY HA2 H 3.631 0.000 2 799 89 89 GLY HA3 H 3.658 0.000 2 800 89 89 GLY C C 170.362 0.014 1 801 89 89 GLY CA C 45.101 0.010 1 802 89 89 GLY N N 103.367 0.025 1 803 90 90 ALA H H 9.143 0.004 1 804 90 90 ALA HA H 4.578 0.004 1 805 90 90 ALA HB H 1.601 0.000 1 806 90 90 ALA C C 177.322 0.057 1 807 90 90 ALA CA C 52.829 0.020 1 808 90 90 ALA CB C 20.103 0.036 1 809 90 90 ALA N N 121.468 0.025 1 810 91 91 THR H H 7.327 0.004 1 811 91 91 THR HA H 4.789 0.000 1 812 91 91 THR HB H 4.704 0.001 1 813 91 91 THR C C 174.644 0.000 1 814 91 91 THR CA C 57.864 0.024 1 815 91 91 THR CB C 73.070 0.017 1 816 91 91 THR N N 105.092 0.015 1 817 92 92 GLU HA H 4.403 0.002 1 818 92 92 GLU HB2 H 2.268 0.002 2 819 92 92 GLU HG2 H 2.506 0.003 2 820 92 92 GLU HG3 H 2.621 0.002 2 821 92 92 GLU C C 177.613 0.011 1 822 92 92 GLU CA C 59.092 0.063 1 823 92 92 GLU CB C 28.592 0.206 1 824 92 92 GLU CG C 35.364 0.099 1 825 93 93 GLU H H 8.823 0.003 1 826 93 93 GLU HA H 3.981 0.003 1 827 93 93 GLU HB2 H 1.910 0.002 2 828 93 93 GLU HB3 H 2.021 0.000 2 829 93 93 GLU HG2 H 2.248 0.000 2 830 93 93 GLU C C 179.025 0.022 1 831 93 93 GLU CA C 60.107 0.036 1 832 93 93 GLU CB C 28.671 0.039 1 833 93 93 GLU CG C 36.794 0.024 1 834 93 93 GLU N N 118.414 0.069 1 835 94 94 GLU H H 7.713 0.003 1 836 94 94 GLU HA H 3.934 0.005 1 837 94 94 GLU HB2 H 2.043 0.000 2 838 94 94 GLU HG2 H 2.441 0.001 2 839 94 94 GLU C C 177.850 0.001 1 840 94 94 GLU CA C 59.157 0.066 1 841 94 94 GLU CB C 30.873 0.069 1 842 94 94 GLU CG C 36.186 0.018 1 843 94 94 GLU N N 121.113 0.030 1 844 95 95 ARG H H 8.368 0.005 1 845 95 95 ARG HA H 3.538 0.001 1 846 95 95 ARG HB2 H 2.027 0.000 2 847 95 95 ARG C C 178.542 0.008 1 848 95 95 ARG CA C 59.957 0.030 1 849 95 95 ARG CB C 28.446 0.160 1 850 95 95 ARG N N 117.883 0.057 1 851 96 96 GLN H H 8.704 0.003 1 852 96 96 GLN HA H 3.918 0.000 1 853 96 96 GLN C C 179.306 0.010 1 854 96 96 GLN CA C 58.614 0.010 1 855 96 96 GLN CB C 28.758 0.049 1 856 96 96 GLN N N 116.098 0.032 1 857 97 97 ARG H H 8.017 0.002 1 858 97 97 ARG HA H 4.099 0.000 1 859 97 97 ARG HB2 H 1.904 0.002 2 860 97 97 ARG HB3 H 1.996 0.000 2 861 97 97 ARG HG2 H 1.580 0.004 2 862 97 97 ARG HG3 H 1.774 0.002 2 863 97 97 ARG HD2 H 3.228 0.001 2 864 97 97 ARG C C 178.808 0.012 1 865 97 97 ARG CA C 59.387 0.072 1 866 97 97 ARG CB C 29.956 0.069 1 867 97 97 ARG CG C 27.055 0.041 1 868 97 97 ARG CD C 43.474 0.075 1 869 97 97 ARG N N 122.114 0.078 1 870 98 98 ASN H H 8.270 0.006 1 871 98 98 ASN HA H 4.716 0.000 1 872 98 98 ASN HB2 H 2.436 0.001 2 873 98 98 ASN HB3 H 2.852 0.002 2 874 98 98 ASN C C 178.123 0.022 1 875 98 98 ASN CA C 55.141 0.080 1 876 98 98 ASN CB C 37.955 0.045 1 877 98 98 ASN N N 117.924 0.033 1 878 99 99 LEU H H 9.181 0.005 1 879 99 99 LEU HA H 4.002 0.003 1 880 99 99 LEU HB2 H 2.074 0.000 2 881 99 99 LEU HG H 1.035 0.003 1 882 99 99 LEU HD1 H 0.693 0.004 1 883 99 99 LEU HD2 H 0.695 0.003 1 884 99 99 LEU C C 177.493 0.011 1 885 99 99 LEU CA C 58.147 0.059 1 886 99 99 LEU CB C 41.303 0.042 1 887 99 99 LEU CG C 26.423 0.087 1 888 99 99 LEU CD1 C 23.630 0.043 2 889 99 99 LEU CD2 C 23.630 0.043 2 890 99 99 LEU N N 123.992 0.022 1 891 100 100 ALA H H 7.602 0.004 1 892 100 100 ALA HA H 3.826 0.000 1 893 100 100 ALA HB H 1.518 0.000 1 894 100 100 ALA C C 180.441 0.011 1 895 100 100 ALA CA C 55.095 0.024 1 896 100 100 ALA CB C 17.318 0.026 1 897 100 100 ALA N N 118.817 0.045 1 898 101 101 VAL H H 7.294 0.004 1 899 101 101 VAL HA H 3.675 0.003 1 900 101 101 VAL HB H 2.077 0.002 1 901 101 101 VAL HG1 H 1.105 0.002 1 902 101 101 VAL HG2 H 0.611 0.000 1 903 101 101 VAL C C 177.872 0.021 1 904 101 101 VAL CA C 66.479 0.039 1 905 101 101 VAL CB C 30.999 0.107 1 906 101 101 VAL CG1 C 21.930 0.078 2 907 101 101 VAL CG2 C 21.951 0.027 2 908 101 101 VAL N N 119.575 0.038 1 909 102 102 PHE H H 7.680 0.003 1 910 102 102 PHE HA H 4.068 0.003 1 911 102 102 PHE HB2 H 2.843 0.002 2 912 102 102 PHE HB3 H 3.111 0.000 2 913 102 102 PHE C C 178.461 0.015 1 914 102 102 PHE CA C 63.734 0.062 1 915 102 102 PHE CB C 39.301 0.016 1 916 102 102 PHE N N 118.271 0.024 1 917 103 103 LYS H H 8.603 0.003 1 918 103 103 LYS HA H 4.119 0.002 1 919 103 103 LYS C C 179.041 0.013 1 920 103 103 LYS CA C 60.289 0.027 1 921 103 103 LYS CB C 32.299 0.033 1 922 103 103 LYS CG C 24.955 0.000 1 923 103 103 LYS N N 117.711 0.028 1 924 104 104 ALA H H 7.646 0.003 1 925 104 104 ALA HA H 4.212 0.000 1 926 104 104 ALA HB H 1.577 0.002 1 927 104 104 ALA C C 179.532 0.034 1 928 104 104 ALA CA C 54.059 0.048 1 929 104 104 ALA CB C 18.323 0.069 1 930 104 104 ALA N N 120.973 0.033 1 931 105 105 TRP H H 8.379 0.003 1 932 105 105 TRP HA H 4.200 0.002 1 933 105 105 TRP HB2 H 3.007 0.002 2 934 105 105 TRP C C 177.559 0.015 1 935 105 105 TRP CA C 60.391 0.024 1 936 105 105 TRP CB C 28.737 0.050 1 937 105 105 TRP N N 118.468 0.040 1 938 106 106 VAL H H 8.450 0.003 1 939 106 106 VAL HA H 3.446 0.002 1 940 106 106 VAL HB H 2.329 0.003 1 941 106 106 VAL HG1 H 1.297 0.002 1 942 106 106 VAL HG2 H 1.088 0.000 1 943 106 106 VAL C C 175.971 0.023 1 944 106 106 VAL CA C 65.271 0.032 1 945 106 106 VAL CB C 31.884 0.109 1 946 106 106 VAL CG1 C 22.947 0.012 2 947 106 106 VAL CG2 C 22.936 0.027 2 948 106 106 VAL N N 114.276 0.032 1 949 107 107 GLY H H 7.456 0.004 1 950 107 107 GLY HA2 H 3.478 0.000 2 951 107 107 GLY C C 174.267 0.029 1 952 107 107 GLY CA C 45.949 0.026 1 953 107 107 GLY N N 106.779 0.023 1 954 108 108 VAL H H 7.272 0.003 1 955 108 108 VAL HA H 4.265 0.001 1 956 108 108 VAL HB H 2.010 0.002 1 957 108 108 VAL HG1 H 0.990 0.000 1 958 108 108 VAL HG2 H 0.865 0.000 1 959 108 108 VAL C C 173.231 0.018 1 960 108 108 VAL CA C 61.029 0.027 1 961 108 108 VAL CB C 33.375 0.045 1 962 108 108 VAL CG1 C 21.281 0.006 2 963 108 108 VAL CG2 C 21.275 0.024 2 964 108 108 VAL N N 118.847 0.023 1 965 109 109 TRP H H 8.737 0.002 1 966 109 109 TRP HA H 4.614 0.003 1 967 109 109 TRP HB2 H 2.788 0.000 2 968 109 109 TRP HB3 H 3.524 0.003 2 969 109 109 TRP C C 172.564 0.020 1 970 109 109 TRP CA C 55.062 0.061 1 971 109 109 TRP CB C 28.210 0.092 1 972 109 109 TRP N N 128.783 0.035 1 973 110 110 ASN H H 6.644 0.003 1 974 110 110 ASN HA H 4.540 0.002 1 975 110 110 ASN HB2 H 2.234 0.000 2 976 110 110 ASN HB3 H 2.567 0.000 2 977 110 110 ASN C C 173.656 0.023 1 978 110 110 ASN CA C 52.272 0.058 1 979 110 110 ASN CB C 39.613 0.080 1 980 110 110 ASN N N 124.829 0.032 1 981 111 111 LEU H H 8.399 0.004 1 982 111 111 LEU HA H 4.057 0.004 1 983 111 111 LEU HB2 H 1.222 0.002 2 984 111 111 LEU HB3 H 2.027 0.004 2 985 111 111 LEU HG H 1.054 0.003 1 986 111 111 LEU HD1 H 0.732 0.005 1 987 111 111 LEU HD2 H 0.444 0.004 1 988 111 111 LEU C C 178.253 0.000 1 989 111 111 LEU CA C 56.713 0.426 1 990 111 111 LEU CB C 40.850 0.072 1 991 111 111 LEU CG C 30.909 0.083 1 992 111 111 LEU CD1 C 26.145 0.102 2 993 111 111 LEU CD2 C 24.625 0.034 2 994 111 111 LEU N N 125.513 0.027 1 995 112 112 LYS H H 8.197 0.004 1 996 112 112 LYS HA H 3.863 0.004 1 997 112 112 LYS HB2 H 1.476 0.002 2 998 112 112 LYS HB3 H 1.715 0.003 2 999 112 112 LYS HE2 H 2.912 0.001 2 1000 112 112 LYS C C 174.557 0.010 1 1001 112 112 LYS CA C 58.371 0.067 1 1002 112 112 LYS CB C 34.758 0.103 1 1003 112 112 LYS CG C 26.576 0.089 1 1004 112 112 LYS CD C 23.675 0.000 1 1005 112 112 LYS CE C 42.052 0.062 1 1006 112 112 LYS N N 123.181 0.034 1 1007 113 113 LYS H H 8.018 0.013 1 1008 113 113 LYS HA H 4.399 0.002 1 1009 113 113 LYS HB2 H 2.086 0.000 2 1010 113 113 LYS HG2 H 1.576 0.005 2 1011 113 113 LYS HG3 H 1.348 0.002 2 1012 113 113 LYS C C 177.555 0.002 1 1013 113 113 LYS CA C 54.726 0.080 1 1014 113 113 LYS CB C 34.830 0.167 1 1015 113 113 LYS CG C 26.679 0.032 1 1016 113 113 LYS CE C 41.980 0.013 1 1017 113 113 LYS N N 113.914 0.037 1 1018 114 114 TRP H H 8.923 0.004 1 1019 114 114 TRP HA H 4.642 0.000 1 1020 114 114 TRP HB2 H 3.306 0.005 2 1021 114 114 TRP HB3 H 3.849 0.002 2 1022 114 114 TRP C C 174.407 0.000 1 1023 114 114 TRP CA C 60.335 0.082 1 1024 114 114 TRP CB C 27.591 0.131 1 1025 114 114 TRP N N 120.605 0.022 1 1026 115 115 PRO HA H 4.109 0.003 1 1027 115 115 PRO HB2 H 2.326 0.002 2 1028 115 115 PRO HG2 H 2.059 0.002 2 1029 115 115 PRO HD2 H 3.469 0.002 2 1030 115 115 PRO HD3 H 4.121 0.002 2 1031 115 115 PRO C C 176.460 0.006 1 1032 115 115 PRO CA C 65.277 0.043 1 1033 115 115 PRO CB C 30.901 0.050 1 1034 115 115 PRO CG C 28.255 0.026 1 1035 115 115 PRO CD C 50.214 0.058 1 1036 116 116 ASP H H 7.151 0.003 1 1037 116 116 ASP HA H 4.646 0.006 1 1038 116 116 ASP HB2 H 2.436 0.002 2 1039 116 116 ASP HB3 H 2.774 0.000 2 1040 116 116 ASP C C 175.616 0.001 1 1041 116 116 ASP CA C 54.087 0.043 1 1042 116 116 ASP CB C 42.874 0.015 1 1043 116 116 ASP N N 111.211 0.045 1 1044 117 117 ILE H H 7.119 0.003 1 1045 117 117 ILE HA H 4.140 0.002 1 1046 117 117 ILE HB H 1.309 0.002 1 1047 117 117 ILE HG12 H 1.434 0.004 2 1048 117 117 ILE HG13 H 1.481 0.002 2 1049 117 117 ILE HG2 H 0.761 0.003 1 1050 117 117 ILE HD1 H 0.533 0.000 1 1051 117 117 ILE C C 173.435 0.022 1 1052 117 117 ILE CA C 61.672 0.041 1 1053 117 117 ILE CB C 39.653 0.091 1 1054 117 117 ILE CG1 C 31.506 0.043 1 1055 117 117 ILE CG2 C 15.839 0.045 1 1056 117 117 ILE CD1 C 13.333 0.023 1 1057 117 117 ILE N N 122.557 0.042 1 1058 118 118 THR H H 8.150 0.006 1 1059 118 118 THR HA H 4.519 0.000 1 1060 118 118 THR HB H 4.588 0.004 1 1061 118 118 THR C C 175.525 0.041 1 1062 118 118 THR CA C 59.987 0.058 1 1063 118 118 THR CB C 72.144 0.047 1 1064 118 118 THR N N 116.068 0.054 1 1065 119 119 LYS H H 9.309 0.003 1 1066 119 119 LYS HA H 3.882 0.002 1 1067 119 119 LYS C C 176.773 0.029 1 1068 119 119 LYS CA C 58.104 0.029 1 1069 119 119 LYS CB C 32.423 0.000 1 1070 119 119 LYS CG C 23.602 0.000 1 1071 119 119 LYS N N 121.642 0.044 1 1072 120 120 GLU H H 8.826 0.004 1 1073 120 120 GLU HA H 4.045 0.002 1 1074 120 120 GLU HB2 H 2.143 0.002 2 1075 120 120 GLU HG2 H 2.370 0.001 2 1076 120 120 GLU HG3 H 2.368 0.000 2 1077 120 120 GLU C C 179.567 0.016 1 1078 120 120 GLU CA C 60.140 0.084 1 1079 120 120 GLU CB C 28.844 0.118 1 1080 120 120 GLU CG C 36.406 0.036 1 1081 120 120 GLU N N 117.112 0.027 1 1082 121 121 GLU H H 7.369 0.004 1 1083 121 121 GLU HA H 3.983 0.003 1 1084 121 121 GLU HB2 H 1.792 0.000 2 1085 121 121 GLU HG2 H 2.208 0.003 2 1086 121 121 GLU C C 179.736 0.007 1 1087 121 121 GLU CA C 58.885 0.045 1 1088 121 121 GLU CB C 30.462 0.072 1 1089 121 121 GLU CG C 38.051 0.036 1 1090 121 121 GLU N N 118.685 0.043 1 1091 122 122 LEU H H 8.178 0.002 1 1092 122 122 LEU HA H 3.854 0.003 1 1093 122 122 LEU HB2 H 1.442 0.003 2 1094 122 122 LEU HB3 H 2.334 0.000 2 1095 122 122 LEU HG H 0.894 0.000 1 1096 122 122 LEU HD1 H 0.754 0.000 1 1097 122 122 LEU CA C 57.796 0.056 1 1098 122 122 LEU CB C 42.730 0.153 1 1099 122 122 LEU CG C 25.863 0.139 1 1100 122 122 LEU CD1 C 25.791 0.059 2 1101 122 122 LEU CD2 C 25.848 0.020 2 1102 122 122 LEU N N 120.218 0.049 1 1103 123 123 ASN H H 8.457 0.009 1 1104 123 123 ASN HB2 H 2.989 0.000 2 1105 123 123 ASN HB3 H 3.099 0.000 2 1106 123 123 ASN C C 175.309 0.016 1 1107 123 123 ASN CA C 54.784 0.013 1 1108 123 123 ASN CB C 38.258 0.013 1 1109 123 123 ASN N N 116.940 0.063 1 1110 124 124 ALA H H 7.210 0.001 1 1111 124 124 ALA HA H 4.363 0.000 1 1112 124 124 ALA HB H 1.554 0.000 1 1113 124 124 ALA C C 176.073 0.000 1 1114 124 124 ALA CA C 51.976 0.024 1 1115 124 124 ALA CB C 19.240 0.060 1 1116 124 124 ALA N N 119.147 0.060 1 1117 125 125 ILE H H 7.203 0.004 1 1118 125 125 ILE HB H 1.960 0.003 1 1119 125 125 ILE HG12 H 1.045 0.000 2 1120 125 125 ILE HG13 H 1.603 0.001 2 1121 125 125 ILE HG2 H 0.919 0.002 1 1122 125 125 ILE HD1 H 0.566 0.002 1 1123 125 125 ILE C C 176.088 0.015 1 1124 125 125 ILE CA C 60.575 0.056 1 1125 125 125 ILE CB C 36.143 0.061 1 1126 125 125 ILE CG1 C 27.351 0.064 1 1127 125 125 ILE CG2 C 17.278 0.034 1 1128 125 125 ILE CD1 C 12.407 0.035 1 1129 125 125 ILE N N 119.633 0.030 1 1130 126 126 THR H H 8.176 0.002 1 1131 126 126 THR HA H 4.228 0.001 1 1132 126 126 THR HB H 4.167 0.000 1 1133 126 126 THR C C 175.617 0.023 1 1134 126 126 THR CA C 63.546 0.040 1 1135 126 126 THR CB C 68.315 0.027 1 1136 126 126 THR CG2 C 21.567 0.000 1 1137 126 126 THR N N 120.187 0.060 1 1138 127 127 VAL H H 6.888 0.004 1 1139 127 127 VAL HA H 2.087 0.003 1 1140 127 127 VAL HG1 H 0.844 0.001 1 1141 127 127 VAL HG2 H -0.130 0.000 1 1142 127 127 VAL C C 174.729 0.019 1 1143 127 127 VAL CA C 59.793 0.050 1 1144 127 127 VAL CB C 32.889 0.125 1 1145 127 127 VAL CG1 C 21.999 0.051 2 1146 127 127 VAL CG2 C 19.185 0.065 2 1147 127 127 VAL N N 110.453 0.017 1 1148 128 128 THR H H 8.737 0.006 1 1149 128 128 THR HA H 4.003 0.003 1 1150 128 128 THR HB H 4.253 0.000 1 1151 128 128 THR C C 175.855 0.015 1 1152 128 128 THR CA C 65.559 0.041 1 1153 128 128 THR CB C 69.325 0.032 1 1154 128 128 THR N N 118.024 0.094 1 1155 129 129 TYR H H 9.063 0.005 1 1156 129 129 TYR HA H 3.575 0.000 1 1157 129 129 TYR HB2 H 2.776 0.002 2 1158 129 129 TYR HB3 H 2.850 0.005 2 1159 129 129 TYR C C 179.435 0.000 1 1160 129 129 TYR CA C 61.679 0.005 1 1161 129 129 TYR CB C 38.624 0.010 1 1162 129 129 TYR N N 136.540 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D HCCH-TOCSY' 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 'PROTOPORPHYRIN IX CONTAINING FE' _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 HEM HAD H 2.099 0.001 2 2 20 1 HEM HADA H 9.966 0.009 2 3 20 1 HEM HAA H 9.674 0.010 2 4 20 1 HEM HAAA H 11.892 0.017 2 5 20 1 HEM HBD H -0.886 0.002 2 6 20 1 HEM HBDA H 2.551 0.003 2 7 20 1 HEM HBA H 0.607 0.001 2 8 20 1 HEM HBAA H 0.369 0.002 2 9 20 1 HEM HDM H 7.248 0.002 1 10 20 1 HEM HMB H 15.615 0.004 1 11 20 1 HEM HMBA H 15.615 0.004 1 12 20 1 HEM HMBB H 15.615 0.004 1 13 20 1 HEM HMC H 22.968 0.002 1 14 20 1 HEM HMCA H 22.968 0.002 1 15 20 1 HEM HMCB H 22.968 0.002 1 16 20 1 HEM HMD H 18.545 0.011 1 17 20 1 HEM HMDA H 18.545 0.011 1 18 20 1 HEM HMDB H 18.545 0.011 1 19 20 1 HEM HMA H 25.918 0.008 1 20 20 1 HEM HMAA H 25.918 0.008 1 21 20 1 HEM HMAB H 25.918 0.008 1 22 20 1 HEM HBB H 0.278 0.001 1 23 20 1 HEM HBBA H 0.278 0.001 1 24 20 1 HEM HBC H 1.076 0.003 1 25 20 1 HEM HBCA H 1.076 0.003 1 stop_ save_