data_5406 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Human Cytochrome c ; _BMRB_accession_number 5406 _BMRB_flat_file_name bmr5406.str _Entry_type original _Submission_date 2002-06-27 _Accession_date 2002-07-01 _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 Jeng Wen-Yih . . 2 Chuang Woei-Jer . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 219 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-30 original author . stop_ _Original_release_date 2003-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Expression and Characterization of Recombinant Human Cytochrome c in E. coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22564832 _PubMed_ID 12678434 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jeng Wen-Yih . . 2 Chen Chiu-Yueh . . 3 Chang Hsien-Chang . . 4 Chuang Woei-Jer . . stop_ _Journal_abbreviation 'J. Bioenerg. Biomembr.' _Journal_volume 34 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 423 _Page_last 431 _Year 2002 _Details . loop_ _Keyword 'cytochrome c' 'ferrocytochrome c' hemeprotein 'electron transfer' 'resonance assignment' stop_ save_ ################################## # Molecular system description # ################################## save_system_Cyt_c _Saveframe_category molecular_system _Mol_system_name 'cytochrome c' _Abbreviation_common 'Cyt c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c peptide' $Cyt_c 'heme c' $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all other bound' loop_ _Biological_function 'electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cyt_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c' _Abbreviation_common 'Cyt c' _Molecular_mass 12234 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 GLU 5 5 LYS 6 6 GLY 7 7 LYS 8 8 LYS 9 9 ILE 10 10 PHE 11 11 ILE 12 12 MET 13 13 LYS 14 14 CYS 15 15 SER 16 16 GLN 17 17 CYS 18 18 HIS 19 19 THR 20 20 VAL 21 21 GLU 22 22 LYS 23 23 GLY 24 24 GLY 25 25 LYS 26 26 HIS 27 27 LYS 28 28 THR 29 29 GLY 30 30 PRO 31 31 ASN 32 32 LEU 33 33 HIS 34 34 GLY 35 35 LEU 36 36 PHE 37 37 GLY 38 38 ARG 39 39 LYS 40 40 THR 41 41 GLY 42 42 GLN 43 43 ALA 44 44 PRO 45 45 GLY 46 46 TYR 47 47 SER 48 48 TYR 49 49 THR 50 50 ALA 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 ILE 59 59 TRP 60 60 GLY 61 61 GLU 62 62 ASP 63 63 THR 64 64 LEU 65 65 MET 66 66 GLU 67 67 TYR 68 68 LEU 69 69 GLU 70 70 ASN 71 71 PRO 72 72 LYS 73 73 LYS 74 74 TYR 75 75 ILE 76 76 PRO 77 77 GLY 78 78 THR 79 79 LYS 80 80 MET 81 81 ILE 82 82 PHE 83 83 VAL 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 GLU 90 90 GLU 91 91 ARG 92 92 ALA 93 93 ASP 94 94 LEU 95 95 ILE 96 96 ALA 97 97 TYR 98 98 LEU 99 99 LYS 100 100 LYS 101 101 ALA 102 102 THR 103 103 ASN 104 104 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value SWISS-PROT Q5RFH4 'Cytochrome c' 100.00 105 100.00 100.00 6.14e-54 SWISS-PROT Q52V08 'Cytochrome c' 100.00 105 99.04 99.04 2.15e-53 SWISS-PROT P99999 'Cytochrome c' 100.00 105 100.00 100.00 6.14e-54 SWISS-PROT P99998 'Cytochrome c' 100.00 105 100.00 100.00 6.14e-54 SWISS-PROT P00002 'Cytochrome c' 100.00 105 99.04 99.04 2.15e-53 REF XP_001140708 'PREDICTED: similar to cytochrome c [Pan troglodytes]' 100.00 105 100.00 100.00 6.14e-54 REF XP_001095458 'PREDICTED: similar to cytochrome c isoform 2 [Macaca mulatta]' 100.00 105 99.04 99.04 2.15e-53 REF XP_001095344 'PREDICTED: similar to cytochrome c isoform 1 [Macaca mulatta]' 100.00 105 99.04 99.04 2.15e-53 REF NP_061820 'cytochrome c [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 REF NP_001065289 'cytochrome c, somatic [Pan troglodytes]' 100.00 105 100.00 100.00 6.14e-54 PRF 630485A 'cytochrome c' 100.00 104 100.00 100.00 7.25e-54 GenBank AAH09578 'Cytochrome c, somatic [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 GenBank AAH08477 'Cytochrome c, somatic [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 GenBank AAH08475 'Cytochrome c, somatic [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 GenBank AAH05299 'Cytochrome c, somatic [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 GenBank AAA35732 'cytochrome c' 100.00 105 100.00 100.00 6.14e-54 EMBL CAL38301 'hypothetical protein [synthetic construct]' 100.00 105 100.00 100.00 6.14e-54 EMBL CAL38091 'hypothetical protein [synthetic construct]' 100.00 105 100.00 100.00 6.14e-54 EMBL CAH89483 'hypothetical protein [Pongo abelii]' 100.00 105 100.00 100.00 6.14e-54 EMBL CAG46972 'CYCS [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 EMBL CAD28485 'hypothetical protein [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 DBJ BAG34778 'unnamed protein product [Homo sapiens]' 100.00 105 100.00 100.00 6.14e-54 PDB 1J3S 'Solution Structure Of Reduced Recombinant Human Cytochrome C' 100.00 104 100.00 100.00 7.25e-54 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:10:11 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organelle _Gene_mnemonic $Cyt_c Human 9606 Eukaryota Metazoa Homo sapiens mitochondria HCS stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $Cyt_c 'recombinant technology' 'E. coli' Escherichia coli BL-21 DE3 plasmid pPET-21b 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 $Cyt_c 2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyt_c 2 mM [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyt_c 2 mM '[U-13C; U-15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyt_c 0.5 mM 'selective 15N-G' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N NOESY' _Sample_label . save_ save_1H-1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N TOCSY' _Sample_label . save_ save_13C-1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H-1H NOESY' _Sample_label . save_ save_1H-13C-1H_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-1H HCCH-TOCSY' _Sample_label . save_ save_1H-13C-1H_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-1H HCCH-COSY' _Sample_label . save_ save_1H-13C-1H_HCCH-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-1H HCCH-NOESY' _Sample_label . save_ save_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CBCA)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _Sample_label . save_ save_HBHA(CBCACO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-1H HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-1H HCCH-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond._set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 n/a temperature 300 0.1 K 'ionic strength' 0.1 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $cond._set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cytochrome c peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY HA2 H 3.48 0.01 2 2 . 1 GLY HA3 H 3.898 0.01 2 3 . 1 GLY CA C 43.429 0.1 1 4 . 2 ASP H H 9.636 0.01 1 5 . 2 ASP HA H 4.878 0.01 1 6 . 2 ASP HB2 H 2.493 0.01 2 7 . 2 ASP HB3 H 2.853 0.01 2 8 . 2 ASP CA C 53.458 0.1 1 9 . 2 ASP CB C 43.063 0.1 1 10 . 2 ASP N N 124.654 0.1 1 11 . 3 VAL H H 8.633 0.01 1 12 . 3 VAL HA H 3.676 0.01 1 13 . 3 VAL HB H 2.215 0.01 1 14 . 3 VAL HG1 H 1.078 0.01 1 15 . 3 VAL HG2 H 1.078 0.01 1 16 . 3 VAL CA C 66.487 0.1 1 17 . 3 VAL CB C 32.523 0.1 1 18 . 3 VAL N N 123.504 0.1 1 19 . 4 GLU H H 8.18 0.01 1 20 . 4 GLU HA H 4.129 0.01 1 21 . 4 GLU HB2 H 2.126 0.01 2 22 . 4 GLU HB3 H 2.156 0.01 2 23 . 4 GLU HG2 H 2.327 0.01 1 24 . 4 GLU HG3 H 2.327 0.01 1 25 . 4 GLU CA C 59.533 0.1 1 26 . 4 GLU CB C 29.083 0.1 1 27 . 4 GLU N N 120.349 0.1 1 28 . 5 LYS H H 8.165 0.01 1 29 . 5 LYS HA H 4.027 0.01 1 30 . 5 LYS HB2 H 1.827 0.01 1 31 . 5 LYS HB3 H 1.827 0.01 1 32 . 5 LYS HG2 H 1.43 0.01 2 33 . 5 LYS HG3 H 1.568 0.01 2 34 . 5 LYS HD2 H 1.781 0.01 1 35 . 5 LYS HD3 H 1.781 0.01 1 36 . 5 LYS HE2 H 3.01 0.01 1 37 . 5 LYS HE3 H 3.01 0.01 1 38 . 5 LYS CA C 60.045 0.1 1 39 . 5 LYS CB C 33.035 0.1 1 40 . 5 LYS N N 120.939 0.1 1 41 . 6 GLY H H 8.809 0.01 1 42 . 6 GLY HA2 H 3.593 0.01 2 43 . 6 GLY HA3 H 4.212 0.01 2 44 . 6 GLY CA C 47.163 0.1 1 45 . 6 GLY N N 106.968 0.1 1 46 . 7 LYS H H 8.114 0.01 1 47 . 7 LYS HA H 2.299 0.01 1 48 . 7 LYS HB2 H 1.439 0.01 2 49 . 7 LYS HB3 H 1.799 0.01 2 50 . 7 LYS HG2 H 1.615 0.01 1 51 . 7 LYS HG3 H 1.615 0.01 1 52 . 7 LYS HD2 H 0.875 0.01 1 53 . 7 LYS HD3 H 0.875 0.01 1 54 . 7 LYS HE2 H 2.899 0.01 1 55 . 7 LYS HE3 H 2.899 0.01 1 56 . 7 LYS CA C 59.606 0.1 1 57 . 7 LYS CB C 32.596 0.1 1 58 . 7 LYS N N 123.908 0.1 1 59 . 8 LYS H H 7.046 0.01 1 60 . 8 LYS HA H 3.926 0.01 1 61 . 8 LYS HB2 H 1.984 0.01 1 62 . 8 LYS HB3 H 1.984 0.01 1 63 . 8 LYS HG2 H 1.466 0.01 2 64 . 8 LYS HG3 H 1.642 0.01 2 65 . 8 LYS HD2 H 1.725 0.01 1 66 . 8 LYS HD3 H 1.725 0.01 1 67 . 8 LYS HE2 H 2.999 0.01 1 68 . 8 LYS HE3 H 2.999 0.01 1 69 . 8 LYS CA C 59.972 0.1 1 70 . 8 LYS CB C 32.303 0.1 1 71 . 8 LYS N N 116.883 0.1 1 72 . 9 ILE H H 7.814 0.01 1 73 . 9 ILE HA H 3.833 0.01 1 74 . 9 ILE HB H 2.123 0.01 1 75 . 9 ILE HG12 H 1.291 0.01 1 76 . 9 ILE HG13 H 1.291 0.01 1 77 . 9 ILE HG2 H 1.171 0.01 1 78 . 9 ILE HD1 H 0.429 0.01 1 79 . 9 ILE CA C 65.682 0.1 1 80 . 9 ILE CB C 38.159 0.1 1 81 . 9 ILE N N 119.137 0.1 1 82 . 10 PHE H H 8.758 0.01 1 83 . 10 PHE HA H 4.074 0.01 1 84 . 10 PHE HB2 H 3.01 0.01 2 85 . 10 PHE HB3 H 3.131 0.01 2 86 . 10 PHE HD1 H 7.171 0.01 1 87 . 10 PHE HD2 H 7.171 0.01 1 88 . 10 PHE HE1 H 6.144 0.01 3 89 . 10 PHE HE2 H 7.069 0.01 3 90 . 10 PHE HZ H 6.246 0.01 1 91 . 10 PHE CA C 62.681 0.1 1 92 . 10 PHE CB C 39.989 0.1 1 93 . 10 PHE N N 120.908 0.1 1 94 . 11 ILE H H 8.941 0.01 1 95 . 11 ILE HA H 3.436 0.01 1 96 . 11 ILE HB H 1.994 0.01 1 97 . 11 ILE HG12 H 1.319 0.01 2 98 . 11 ILE HG13 H 1.853 0.01 2 99 . 11 ILE HG2 H 0.893 0.01 1 100 . 11 ILE HD1 H 1.039 0.01 1 101 . 11 ILE CA C 66.048 0.1 1 102 . 11 ILE CB C 38.159 0.1 1 103 . 11 ILE N N 121.048 0.1 1 104 . 12 MET H H 8.187 0.01 1 105 . 12 MET HA H 4.323 0.01 1 106 . 12 MET HB2 H 2.287 0.01 2 107 . 12 MET HB3 H 2.363 0.01 2 108 . 12 MET HG2 H 2.696 0.01 2 109 . 12 MET HG3 H 2.853 0.01 2 110 . 12 MET HE H 2.123 0.01 1 111 . 12 MET CA C 59.021 0.1 1 112 . 12 MET CB C 34.28 0.1 1 113 . 12 MET N N 117.334 0.1 1 114 . 13 LYS H H 9.109 0.01 1 115 . 13 LYS HA H 5.063 0.01 1 116 . 13 LYS HB2 H 2.326 0.01 2 117 . 13 LYS HB3 H 2.511 0.01 2 118 . 13 LYS HG2 H 1.799 0.01 2 119 . 13 LYS HG3 H 1.91 0.01 2 120 . 13 LYS HD2 H 2.04 0.01 1 121 . 13 LYS HD3 H 2.04 0.01 1 122 . 13 LYS HE2 H 3.196 0.01 1 123 . 13 LYS HE3 H 3.196 0.01 1 124 . 13 LYS CA C 57.923 0.1 1 125 . 13 LYS CB C 35.744 0.1 1 126 . 13 LYS N N 113.433 0.1 1 127 . 14 CYS H H 8.253 0.01 1 128 . 14 CYS HA H 5.433 0.01 1 129 . 14 CYS HB2 H 1.226 0.01 2 130 . 14 CYS HB3 H 1.901 0.01 2 131 . 14 CYS CA C 54.775 0.1 1 132 . 14 CYS CB C 37.5 0.1 1 133 . 14 CYS N N 115.111 0.1 1 134 . 15 SER H H 7.441 0.01 1 135 . 15 SER HA H 3.889 0.01 1 136 . 15 SER HB2 H 3.722 0.01 2 137 . 15 SER HB3 H 3.975 0.01 2 138 . 15 SER CA C 61.217 0.1 1 139 . 15 SER CB C 63.047 0.1 1 140 . 15 SER N N 114.443 0.1 1 141 . 16 GLN H H 9.014 0.01 1 142 . 16 GLN HA H 4.046 0.01 1 143 . 16 GLN HB2 H 2.068 0.01 2 144 . 16 GLN HB3 H 2.317 0.01 2 145 . 16 GLN HG2 H 2.576 0.01 2 146 . 16 GLN HG3 H 2.724 0.01 2 147 . 16 GLN HE21 H 7.041 0.01 2 148 . 16 GLN HE22 H 7.642 0.01 2 149 . 16 GLN CA C 58.508 0.1 1 150 . 16 GLN CB C 28.424 0.1 1 151 . 16 GLN N N 120.582 0.1 1 152 . 16 GLN NE2 N 111.304 0.1 1 153 . 17 CYS H H 6.936 0.01 1 154 . 17 CYS HA H 4.212 0.01 1 155 . 17 CYS HB2 H 0.579 0.01 2 156 . 17 CYS HB3 H 1.559 0.01 2 157 . 17 CYS CA C 54.629 0.1 1 158 . 17 CYS CB C 38.818 0.1 1 159 . 17 CYS N N 112.671 0.1 1 160 . 18 HIS H H 6.358 0.01 1 161 . 18 HIS HA H 3.695 0.01 1 162 . 18 HIS HB2 H 0.782 0.01 2 163 . 18 HIS HB3 H 1.106 0.01 2 164 . 18 HIS HD1 H 9.676 0.01 1 165 . 18 HIS HD2 H 0.135 0.01 1 166 . 18 HIS HE1 H 0.514 0.01 1 167 . 18 HIS CA C 54.19 0.1 1 168 . 18 HIS CB C 32.45 0.1 1 169 . 18 HIS N N 113.697 0.1 1 170 . 19 THR H H 7.69 0.01 1 171 . 19 THR HA H 4.536 0.01 1 172 . 19 THR HB H 4.471 0.01 1 173 . 19 THR HG2 H 1.097 0.01 1 174 . 19 THR CA C 59.094 0.1 1 175 . 19 THR CB C 71.757 0.1 1 176 . 19 THR N N 109.206 0.1 1 177 . 20 VAL H H 7.77 0.01 1 178 . 20 VAL HA H 3.907 0.01 1 179 . 20 VAL HB H 1.531 0.01 1 180 . 20 VAL HG1 H -0.003 0.01 2 181 . 20 VAL HG2 H 0.403 0.01 2 182 . 20 VAL CA C 61.29 0.1 1 183 . 20 VAL CB C 34.06 0.1 1 184 . 20 VAL N N 110.138 0.1 1 185 . 21 GLU HA H 4.234 0.01 1 186 . 21 GLU HB2 H 1.855 0.01 1 187 . 21 GLU HB3 H 1.855 0.01 1 188 . 21 GLU HG2 H 2.16 0.01 1 189 . 21 GLU HG3 H 2.16 0.01 1 190 . 21 GLU CA C 56.752 0.1 1 191 . 21 GLU CB C 29.815 0.1 1 192 . 22 LYS H H 8.78 0.01 1 193 . 22 LYS HA H 3.148 0.01 1 194 . 22 LYS HB2 H 0.533 0.01 2 195 . 22 LYS HB3 H 1.328 0.01 2 196 . 22 LYS HG2 H 0.855 0.01 1 197 . 22 LYS HG3 H 0.855 0.01 1 198 . 22 LYS HD2 H 1.014 0.01 1 199 . 22 LYS HD3 H 1.014 0.01 1 200 . 22 LYS HE2 H 2.853 0.01 1 201 . 22 LYS HE3 H 2.853 0.01 1 202 . 22 LYS CA C 58.289 0.1 1 203 . 22 LYS CB C 31.571 0.1 1 204 . 22 LYS N N 126.052 0.1 1 205 . 23 GLY H H 9.16 0.01 1 206 . 23 GLY HA2 H 3.547 0.01 2 207 . 23 GLY HA3 H 3.861 0.01 2 208 . 23 GLY CA C 45.406 0.1 1 209 . 23 GLY N N 117.256 0.1 1 210 . 24 GLY H H 7.848 0.01 1 211 . 24 GLY HA2 H 3.131 0.01 2 212 . 24 GLY HA3 H 3.815 0.01 2 213 . 24 GLY CA C 44.82 0.1 1 214 . 24 GLY N N 107.185 0.1 1 215 . 25 LYS H H 8.26 0.01 1 216 . 25 LYS HA H 3.907 0.01 1 217 . 25 LYS HB2 H 1.513 0.01 2 218 . 25 LYS HB3 H 1.725 0.01 2 219 . 25 LYS HG2 H 1.254 0.01 1 220 . 25 LYS HG3 H 1.254 0.01 1 221 . 25 LYS HD2 H 1.328 0.01 1 222 . 25 LYS HD3 H 1.328 0.01 1 223 . 25 LYS HE2 H 2.89 0.01 1 224 . 25 LYS HE3 H 2.89 0.01 1 225 . 25 LYS CA C 56.02 0.1 1 226 . 25 LYS CB C 33.474 0.1 1 227 . 25 LYS N N 118.36 0.1 1 228 . 26 HIS H H 8.458 0.01 1 229 . 26 HIS HA H 4.462 0.01 1 230 . 26 HIS HB2 H 2.851 0.01 2 231 . 26 HIS HB3 H 3.092 0.01 2 232 . 26 HIS HD1 H 7.03 0.01 1 233 . 26 HIS HD2 H 7.501 0.01 1 234 . 26 HIS HE1 H 6.993 0.01 1 235 . 26 HIS CA C 56.166 0.1 1 236 . 26 HIS CB C 31.059 0.1 1 237 . 26 HIS N N 121.421 0.1 1 238 . 27 LYS H H 7.66 0.01 1 239 . 27 LYS HA H 4.481 0.01 1 240 . 27 LYS HB2 H 1.069 0.01 2 241 . 27 LYS HB3 H 1.836 0.01 2 242 . 27 LYS HG2 H 2.511 0.01 1 243 . 27 LYS HG3 H 2.511 0.01 1 244 . 27 LYS HD2 H 1.383 0.01 1 245 . 27 LYS HD3 H 1.383 0.01 1 246 . 27 LYS CA C 55.434 0.1 1 247 . 27 LYS CB C 31.352 0.1 1 248 . 27 LYS N N 125.742 0.1 1 249 . 28 THR HA H 4.141 0.01 1 250 . 28 THR HB H 4.269 0.01 1 251 . 28 THR HG2 H 2.068 0.01 1 252 . 28 THR CA C 68.024 0.1 1 253 . 28 THR CB C 70.147 0.1 1 254 . 29 GLY H H 7.785 0.01 1 255 . 29 GLY HA2 H -0.003 0.01 2 256 . 29 GLY HA3 H 3.658 0.01 2 257 . 29 GLY CA C 41.453 0.1 1 258 . 29 GLY N N 106.719 0.1 1 259 . 30 PRO HA H 3.593 0.01 1 260 . 30 PRO HB2 H 0.431 0.01 2 261 . 30 PRO HB3 H 1.3 0.01 2 262 . 30 PRO HG2 H 0.525 0.01 1 263 . 30 PRO HG3 H 0.525 0.01 1 264 . 30 PRO HD2 H 1.225 0.01 2 265 . 30 PRO HD3 H 1.849 0.01 2 266 . 30 PRO CA C 60.265 0.1 1 267 . 30 PRO CB C 30.62 0.1 1 268 . 30 PRO CG C 27.372 0.1 1 269 . 30 PRO CD C 47.68 0.1 1 270 . 31 ASN H H 10.711 0.01 1 271 . 31 ASN HA H 4.092 0.01 1 272 . 31 ASN HB2 H 1.975 0.01 2 273 . 31 ASN HB3 H 2.114 0.01 2 274 . 31 ASN HD21 H 7.355 0.01 2 275 . 31 ASN HD22 H 7.993 0.01 2 276 . 31 ASN CA C 55.068 0.1 1 277 . 31 ASN CB C 40.721 0.1 1 278 . 31 ASN N N 124.141 0.1 1 279 . 31 ASN ND2 N 114.381 0.1 1 280 . 32 LEU H H 7.814 0.01 1 281 . 32 LEU HA H 4.074 0.01 1 282 . 32 LEU HB2 H 1.097 0.01 2 283 . 32 LEU HB3 H 1.467 0.01 2 284 . 32 LEU HG H 0.533 0.01 1 285 . 32 LEU HD1 H -0.595 0.01 2 286 . 32 LEU HD2 H -0.771 0.01 2 287 . 32 LEU CA C 53.677 0.1 1 288 . 32 LEU CB C 43.649 0.1 1 289 . 32 LEU N N 120.8 0.1 1 290 . 33 HIS H H 7.47 0.01 1 291 . 33 HIS HA H 3.775 0.01 1 292 . 33 HIS HB2 H 2.927 0.01 1 293 . 33 HIS HB3 H 2.927 0.01 1 294 . 33 HIS CA C 60.924 0.1 1 295 . 33 HIS CB C 28.863 0.1 1 296 . 33 HIS N N 119.168 0.1 1 297 . 34 GLY H H 8.86 0.01 1 298 . 34 GLY HA2 H 3.75 0.01 2 299 . 34 GLY HA3 H 3.953 0.01 2 300 . 34 GLY CA C 46.357 0.1 1 301 . 34 GLY N N 114.474 0.1 1 302 . 35 LEU H H 7.068 0.01 1 303 . 35 LEU HA H 3.639 0.01 1 304 . 35 LEU HB2 H 1.55 0.01 2 305 . 35 LEU HB3 H 2.178 0.01 2 306 . 35 LEU HG H 1.319 0.01 1 307 . 35 LEU HD1 H 0.709 0.01 1 308 . 35 LEU HD2 H 0.709 0.01 1 309 . 35 LEU CA C 58.289 0.1 1 310 . 35 LEU CB C 44.893 0.1 1 311 . 35 LEU N N 117.318 0.1 1 312 . 36 PHE H H 8.714 0.01 1 313 . 36 PHE HA H 3.879 0.01 1 314 . 36 PHE HB2 H 2.853 0.01 2 315 . 36 PHE HB3 H 3.306 0.01 2 316 . 36 PHE HD1 H 7.42 0.01 1 317 . 36 PHE HD2 H 7.42 0.01 1 318 . 36 PHE HE1 H 6.893 0.01 1 319 . 36 PHE HE2 H 6.893 0.01 1 320 . 36 PHE HZ H 7.134 0.01 1 321 . 36 PHE CA C 60.558 0.1 1 322 . 36 PHE CB C 37.354 0.1 1 323 . 36 PHE N N 112.532 0.1 1 324 . 37 GLY H H 9.094 0.01 1 325 . 37 GLY HA2 H 3.547 0.01 2 326 . 37 GLY HA3 H 4.48 0.01 2 327 . 37 GLY CA C 45.259 0.1 1 328 . 37 GLY N N 111.646 0.1 1 329 . 38 ARG H H 8.29 0.01 1 330 . 38 ARG HA H 4.721 0.01 1 331 . 38 ARG HB2 H 2.023 0.01 2 332 . 38 ARG HB3 H 2.16 0.01 2 333 . 38 ARG HG2 H 1.985 0.01 2 334 . 38 ARG HG3 H 2.326 0.01 2 335 . 38 ARG HD2 H 3.223 0.01 1 336 . 38 ARG HD3 H 3.223 0.01 1 337 . 38 ARG HE H 7.882 0.01 1 338 . 38 ARG CA C 55.288 0.1 1 339 . 38 ARG CB C 33.767 0.1 1 340 . 38 ARG N N 123.628 0.1 1 341 . 39 LYS H H 8.107 0.01 1 342 . 39 LYS HA H 4.961 0.01 1 343 . 39 LYS HB2 H 1.573 0.01 2 344 . 39 LYS HB3 H 1.733 0.01 2 345 . 39 LYS HE2 H 2.899 0.01 1 346 . 39 LYS HE3 H 2.899 0.01 1 347 . 39 LYS CA C 56.093 0.1 1 348 . 39 LYS CB C 34.206 0.1 1 349 . 39 LYS N N 122.074 0.1 1 350 . 40 THR H H 7.441 0.01 1 351 . 40 THR HA H 4.536 0.01 1 352 . 40 THR HB H 4.471 0.01 1 353 . 40 THR HG2 H 0.893 0.01 1 354 . 40 THR CA C 62.534 0.1 1 355 . 40 THR CB C 67.731 0.1 1 356 . 40 THR N N 109.625 0.1 1 357 . 41 GLY H H 8.59 0.01 1 358 . 41 GLY HA2 H 1.513 0.01 2 359 . 41 GLY HA3 H 3.279 0.01 2 360 . 41 GLY CA C 48.187 0.1 1 361 . 41 GLY N N 113.091 0.1 1 362 . 42 GLN H H 8.487 0.01 1 363 . 42 GLN HA H 4.564 0.01 1 364 . 42 GLN HB2 H 1.855 0.01 2 365 . 42 GLN HB3 H 2.493 0.01 2 366 . 42 GLN HG2 H 2.308 0.01 1 367 . 42 GLN HG3 H 2.308 0.01 1 368 . 42 GLN HE21 H 6.976 0.01 2 369 . 42 GLN HE22 H 7.466 0.01 2 370 . 42 GLN CA C 55.361 0.1 1 371 . 42 GLN CB C 31.132 0.1 1 372 . 42 GLN N N 113.961 0.1 1 373 . 42 GLN NE2 N 114.101 0.1 1 374 . 43 ALA H H 8.714 0.01 1 375 . 43 ALA HA H 4.638 0.01 1 376 . 43 ALA HB H 1.568 0.01 1 377 . 43 ALA CA C 52.506 0.1 1 378 . 43 ALA CB C 18.615 0.1 1 379 . 43 ALA N N 126.457 0.1 1 380 . 44 PRO HA H 4.541 0.01 1 381 . 44 PRO HB2 H 2.087 0.01 2 382 . 44 PRO HB3 H 2.409 0.01 2 383 . 44 PRO HG2 H 2.129 0.01 2 384 . 44 PRO HG3 H 2.261 0.01 2 385 . 44 PRO HD2 H 3.868 0.01 2 386 . 44 PRO HD3 H 4.191 0.01 2 387 . 44 PRO CA C 63.486 0.1 1 388 . 44 PRO CB C 31.864 0.1 1 389 . 44 PRO CG C 27.784 0.1 1 390 . 44 PRO CD C 51.032 0.1 1 391 . 45 GLY HA2 H 3.836 0.01 2 392 . 45 GLY HA3 H 4.363 0.01 2 393 . 45 GLY CA C 46.357 0.1 1 394 . 46 TYR H H 7.156 0.01 1 395 . 46 TYR HA H 4.074 0.01 1 396 . 46 TYR HB2 H 0.995 0.01 2 397 . 46 TYR HB3 H 2.262 0.01 2 398 . 46 TYR HD1 H 6.2 0.01 3 399 . 46 TYR HD2 H 4.832 0.01 3 400 . 46 TYR HE1 H 6.884 0.01 3 401 . 46 TYR HE2 H 6.2 0.01 3 402 . 46 TYR CA C 57.923 0.1 1 403 . 46 TYR CB C 39.623 0.1 1 404 . 46 TYR N N 119.774 0.1 1 405 . 47 SER H H 7.156 0.01 1 406 . 47 SER HA H 4.527 0.01 1 407 . 47 SER HB2 H 3.5 0.01 2 408 . 47 SER HB3 H 3.695 0.01 2 409 . 47 SER CA C 56.751 0.1 1 410 . 47 SER CB C 62.241 0.1 1 411 . 47 SER N N 122.96 0.1 1 412 . 48 TYR H H 8.151 0.01 1 413 . 48 TYR HA H 5.22 0.01 1 414 . 48 TYR HB2 H 2.816 0.01 2 415 . 48 TYR HB3 H 3.713 0.01 2 416 . 48 TYR HD1 H 7.457 0.01 3 417 . 48 TYR HD2 H 7.993 0.01 3 418 . 48 TYR HE1 H 7.281 0.01 3 419 . 48 TYR HE2 H 7.078 0.01 3 420 . 48 TYR CA C 59.313 0.1 1 421 . 48 TYR CB C 42.478 0.1 1 422 . 48 TYR N N 125.633 0.1 1 423 . 49 THR H H 10.353 0.01 1 424 . 49 THR HA H 4.471 0.01 1 425 . 49 THR HB H 4.767 0.01 1 426 . 49 THR HG2 H 1.79 0.01 1 427 . 49 THR CA C 62.827 0.1 1 428 . 49 THR CB C 71.684 0.1 1 429 . 49 THR N N 113.215 0.1 1 430 . 50 ALA H H 8.772 0.01 1 431 . 50 ALA HA H 4.107 0.01 1 432 . 50 ALA HB H 1.448 0.01 1 433 . 50 ALA CA C 55.068 0.1 1 434 . 50 ALA CB C 17.664 0.1 1 435 . 50 ALA N N 123.83 0.1 1 436 . 51 ALA H H 7.734 0.01 1 437 . 51 ALA HA H 3.953 0.01 1 438 . 51 ALA HB H 1.337 0.01 1 439 . 51 ALA CA C 55.288 0.1 1 440 . 51 ALA CB C 18.249 0.1 1 441 . 51 ALA N N 117.94 0.1 1 442 . 52 ASN H H 8.436 0.01 1 443 . 52 ASN HA H 4.231 0.01 1 444 . 52 ASN HB2 H 2.973 0.01 2 445 . 52 ASN HB3 H 3.112 0.01 2 446 . 52 ASN HD21 H 7.457 0.01 2 447 . 52 ASN HD22 H 8.751 0.01 2 448 . 52 ASN CA C 58.655 0.1 1 449 . 52 ASN CB C 40.062 0.1 1 450 . 52 ASN N N 117.287 0.1 1 451 . 52 ASN ND2 N 107.077 0.1 1 452 . 53 LYS H H 8.019 0.01 1 453 . 53 LYS HA H 3.556 0.01 1 454 . 53 LYS HB2 H 1.855 0.01 1 455 . 53 LYS HB3 H 1.855 0.01 1 456 . 53 LYS HG2 H 1.541 0.01 1 457 . 53 LYS HG3 H 1.541 0.01 1 458 . 53 LYS HD2 H 1.762 0.01 1 459 . 53 LYS HD3 H 1.762 0.01 1 460 . 53 LYS HE2 H 3.013 0.01 1 461 . 53 LYS HE3 H 3.013 0.01 1 462 . 53 LYS CA C 60.558 0.1 1 463 . 53 LYS CB C 32.523 0.1 1 464 . 53 LYS N N 118.95 0.1 1 465 . 54 ASN H H 8.758 0.01 1 466 . 54 ASN HA H 4.508 0.01 1 467 . 54 ASN HB2 H 2.798 0.01 1 468 . 54 ASN HB3 H 2.798 0.01 1 469 . 54 ASN HD21 H 6.939 0.01 2 470 . 54 ASN HD22 H 7.457 0.01 2 471 . 54 ASN CA C 53.75 0.1 1 472 . 54 ASN CB C 38.672 0.1 1 473 . 54 ASN N N 114.521 0.1 1 474 . 54 ASN ND2 N 111.335 0.1 1 475 . 55 LYS H H 7.477 0.01 1 476 . 55 LYS HA H 4.064 0.01 1 477 . 55 LYS HB2 H 1.855 0.01 2 478 . 55 LYS HB3 H 2.104 0.01 2 479 . 55 LYS HG2 H 1.568 0.01 1 480 . 55 LYS HG3 H 1.568 0.01 1 481 . 55 LYS CA C 58.142 0.1 1 482 . 55 LYS CB C 31.059 0.1 1 483 . 55 LYS N N 122.136 0.1 1 484 . 56 GLY H H 7.148 0.01 1 485 . 56 GLY HA2 H 3.75 0.01 2 486 . 56 GLY HA3 H 3.824 0.01 2 487 . 56 GLY CA C 47.529 0.1 1 488 . 56 GLY N N 102.321 0.1 1 489 . 57 ILE H H 6.351 0.01 1 490 . 57 ILE HA H 4.342 0.01 1 491 . 57 ILE HB H 1.818 0.01 1 492 . 57 ILE HG12 H 0.44 0.01 2 493 . 57 ILE HG13 H 0.912 0.01 2 494 . 57 ILE HG2 H 0.746 0.01 1 495 . 57 ILE HD1 H -0.66 0.01 1 496 . 57 ILE CA C 58.069 0.1 1 497 . 57 ILE CB C 41.453 0.1 1 498 . 57 ILE N N 109.688 0.1 1 499 . 58 ILE H H 8.099 0.01 1 500 . 58 ILE HA H 4.055 0.01 1 501 . 58 ILE HB H 1.633 0.01 1 502 . 58 ILE HG12 H 1.023 0.01 1 503 . 58 ILE HG13 H 1.023 0.01 1 504 . 58 ILE HG2 H 0.718 0.01 1 505 . 58 ILE HD1 H 0.699 0.01 1 506 . 58 ILE CA C 58.728 0.1 1 507 . 58 ILE CB C 38.818 0.1 1 508 . 58 ILE N N 118.313 0.1 1 509 . 59 TRP H H 8.985 0.01 1 510 . 59 TRP HA H 4.906 0.01 1 511 . 59 TRP HB2 H 2.511 0.01 2 512 . 59 TRP HB3 H 3.852 0.01 2 513 . 59 TRP HD1 H 7.013 0.01 1 514 . 59 TRP HE1 H 10.036 0.01 1 515 . 59 TRP HE3 H 7.614 0.01 1 516 . 59 TRP HZ2 H 7.087 0.01 1 517 . 59 TRP HZ3 H 6.69 0.01 1 518 . 59 TRP HH2 H 5.701 0.01 1 519 . 59 TRP CA C 57.703 0.1 1 520 . 59 TRP CB C 30.473 0.1 1 521 . 59 TRP N N 131.01 0.1 1 522 . 59 TRP NE1 N 126.767 0.1 1 523 . 60 GLY H H 7.96 0.01 1 524 . 60 GLY HA2 H 3.944 0.01 2 525 . 60 GLY HA3 H 4.24 0.01 2 526 . 60 GLY CA C 44.967 0.1 1 527 . 60 GLY N N 111.133 0.1 1 528 . 61 GLU H H 9.746 0.01 1 529 . 61 GLU HA H 3.963 0.01 1 530 . 61 GLU HB2 H 2.234 0.01 1 531 . 61 GLU HB3 H 2.234 0.01 1 532 . 61 GLU HG2 H 2.493 0.01 1 533 . 61 GLU HG3 H 2.493 0.01 1 534 . 61 GLU CA C 62.461 0.1 1 535 . 61 GLU CB C 29.961 0.1 1 536 . 61 GLU N N 120.66 0.1 1 537 . 62 ASP H H 8.509 0.01 1 538 . 62 ASP HA H 4.443 0.01 1 539 . 62 ASP HB2 H 2.779 0.01 1 540 . 62 ASP HB3 H 2.779 0.01 1 541 . 62 ASP CA C 57.63 0.1 1 542 . 62 ASP CB C 40.135 0.1 1 543 . 62 ASP N N 114.925 0.1 1 544 . 63 THR H H 8.37 0.01 1 545 . 63 THR HA H 4.222 0.01 1 546 . 63 THR HB H 4.457 0.01 1 547 . 63 THR HG2 H 1.374 0.01 1 548 . 63 THR CA C 64.218 0.1 1 549 . 63 THR CB C 69.415 0.1 1 550 . 63 THR N N 112.889 0.1 1 551 . 64 LEU H H 8.955 0.01 1 552 . 64 LEU HA H 4.406 0.01 1 553 . 64 LEU HB2 H 1.28 0.01 2 554 . 64 LEU HB3 H 2.123 0.01 2 555 . 64 LEU HG H 1.974 0.01 1 556 . 64 LEU HD1 H 0.514 0.01 2 557 . 64 LEU HD2 H 0.755 0.01 2 558 . 64 LEU CA C 58.874 0.1 1 559 . 64 LEU CB C 43.21 0.1 1 560 . 64 LEU N N 121.421 0.1 1 561 . 65 MET H H 8.077 0.01 1 562 . 65 MET HA H 4.018 0.01 1 563 . 65 MET HB2 H 2.141 0.01 2 564 . 65 MET HB3 H 2.474 0.01 2 565 . 65 MET HG2 H 2.668 0.01 2 566 . 65 MET HG3 H 2.89 0.01 2 567 . 65 MET CA C 58.508 0.1 1 568 . 65 MET CB C 31.718 0.1 1 569 . 65 MET N N 118.748 0.1 1 570 . 66 GLU H H 6.951 0.01 1 571 . 66 GLU HA H 4.064 0.01 1 572 . 66 GLU HB2 H 1.559 0.01 2 573 . 66 GLU HB3 H 1.79 0.01 2 574 . 66 GLU HG2 H 1.947 0.01 2 575 . 66 GLU HG3 H 2.252 0.01 2 576 . 66 GLU CA C 58.655 0.1 1 577 . 66 GLU CB C 30.107 0.1 1 578 . 66 GLU N N 117.241 0.1 1 579 . 67 TYR H H 8.326 0.01 1 580 . 67 TYR HA H 3.611 0.01 1 581 . 67 TYR HB2 H 2.733 0.01 2 582 . 67 TYR HB3 H 3.343 0.01 2 583 . 67 TYR HD1 H 7.235 0.01 1 584 . 67 TYR HD2 H 7.235 0.01 1 585 . 67 TYR HE1 H 6.579 0.01 1 586 . 67 TYR HE2 H 6.579 0.01 1 587 . 67 TYR CA C 60.411 0.1 1 588 . 67 TYR CB C 40.867 0.1 1 589 . 67 TYR N N 120.256 0.1 1 590 . 68 LEU H H 8.282 0.01 1 591 . 68 LEU HA H 3.112 0.01 1 592 . 68 LEU HB2 H 1.106 0.01 2 593 . 68 LEU HB3 H 1.725 0.01 2 594 . 68 LEU HG H 1.945 0.01 1 595 . 68 LEU HD1 H 0.357 0.01 2 596 . 68 LEU HD2 H 1.095 0.01 2 597 . 68 LEU CA C 55.946 0.1 1 598 . 68 LEU CB C 41.892 0.1 1 599 . 68 LEU N N 109.361 0.1 1 600 . 69 GLU H H 6.899 0.01 1 601 . 69 GLU HA H 3.963 0.01 1 602 . 69 GLU HB2 H 1.762 0.01 2 603 . 69 GLU HB3 H 2.021 0.01 2 604 . 69 GLU HG2 H 2.123 0.01 2 605 . 69 GLU HG3 H 2.206 0.01 2 606 . 69 GLU CA C 59.094 0.1 1 607 . 69 GLU CB C 30.181 0.1 1 608 . 69 GLU N N 118.966 0.1 1 609 . 70 ASN H H 6.212 0.01 1 610 . 70 ASN HA H 4.268 0.01 1 611 . 70 ASN HB2 H 2.826 0.01 1 612 . 70 ASN HB3 H 2.826 0.01 1 613 . 70 ASN HD21 H 6.69 0.01 2 614 . 70 ASN HD22 H 7.716 0.01 2 615 . 70 ASN CA C 52.14 0.1 1 616 . 70 ASN CB C 37.574 0.1 1 617 . 70 ASN N N 105.196 0.1 1 618 . 70 ASN ND2 N 111.506 0.1 1 619 . 71 PRO HA H 3.636 0.01 1 620 . 71 PRO HB2 H 0.413 0.01 2 621 . 71 PRO HB3 H 0.905 0.01 2 622 . 71 PRO HG2 H 0.109 0.01 2 623 . 71 PRO HG3 H 0.762 0.01 2 624 . 71 PRO HD2 H 2.806 0.01 2 625 . 71 PRO HD3 H 3.103 0.01 2 626 . 71 PRO CA C 66.194 0.1 1 627 . 71 PRO CB C 30.126 0.1 1 628 . 71 PRO CG C 26.659 0.1 1 629 . 71 PRO CD C 49.069 0.1 1 630 . 72 LYS H H 7.602 0.01 1 631 . 72 LYS HA H 3.796 0.01 1 632 . 72 LYS HB2 H 1.531 0.01 2 633 . 72 LYS HB3 H 1.698 0.01 2 634 . 72 LYS HG2 H 1.272 0.01 1 635 . 72 LYS HG3 H 1.272 0.01 1 636 . 72 LYS HD2 H 1.143 0.01 1 637 . 72 LYS HD3 H 1.143 0.01 1 638 . 72 LYS HE2 H 2.816 0.01 1 639 . 72 LYS HE3 H 2.816 0.01 1 640 . 72 LYS CA C 58.069 0.1 1 641 . 72 LYS CB C 31.937 0.1 1 642 . 72 LYS N N 113.433 0.1 1 643 . 73 LYS H H 6.973 0.01 1 644 . 73 LYS HA H 3.953 0.01 1 645 . 73 LYS HB2 H 1.596 0.01 1 646 . 73 LYS HB3 H 1.596 0.01 1 647 . 73 LYS HG2 H 1.309 0.01 1 648 . 73 LYS HG3 H 1.309 0.01 1 649 . 73 LYS HD2 H 1.134 0.01 1 650 . 73 LYS HD3 H 1.134 0.01 1 651 . 73 LYS HE2 H 2.937 0.01 1 652 . 73 LYS HE3 H 2.937 0.01 1 653 . 73 LYS CA C 57.923 0.1 1 654 . 73 LYS CB C 33.548 0.1 1 655 . 73 LYS N N 118.499 0.1 1 656 . 74 TYR H H 7.317 0.01 1 657 . 74 TYR HA H 4.388 0.01 1 658 . 74 TYR HB2 H 3.131 0.01 2 659 . 74 TYR HB3 H 3.269 0.01 2 660 . 74 TYR HD1 H 7.235 0.01 1 661 . 74 TYR HD2 H 7.235 0.01 1 662 . 74 TYR HE1 H 6.579 0.01 1 663 . 74 TYR HE2 H 6.579 0.01 1 664 . 74 TYR CA C 61.07 0.1 1 665 . 74 TYR CB C 40.062 0.1 1 666 . 74 TYR N N 118.826 0.1 1 667 . 75 ILE H H 8.253 0.01 1 668 . 75 ILE HA H 4.129 0.01 1 669 . 75 ILE HB H 1.901 0.01 1 670 . 75 ILE HG12 H 1.291 0.01 1 671 . 75 ILE HG13 H 1.291 0.01 1 672 . 75 ILE HG2 H 0.625 0.01 1 673 . 75 ILE HD1 H 0.957 0.01 1 674 . 75 ILE CA C 59.094 0.1 1 675 . 75 ILE CB C 37.793 0.1 1 676 . 75 ILE N N 113.759 0.1 1 677 . 76 PRO HA H 4.517 0.01 1 678 . 76 PRO HB2 H 1.753 0.01 2 679 . 76 PRO HB3 H 2.206 0.01 2 680 . 76 PRO HG2 H 1.896 0.01 2 681 . 76 PRO HG3 H 1.948 0.01 2 682 . 76 PRO HD2 H 3.168 0.01 2 683 . 76 PRO HD3 H 3.358 0.01 2 684 . 76 PRO CA C 64.364 0.1 1 685 . 76 PRO CB C 31.425 0.1 1 686 . 76 PRO CG C 27.41 0.1 1 687 . 76 PRO CD C 49.43 0.1 1 688 . 77 GLY H H 8.663 0.01 1 689 . 77 GLY HA2 H 3.639 0.01 2 690 . 77 GLY HA3 H 4.212 0.01 2 691 . 77 GLY CA C 44.893 0.1 1 692 . 77 GLY N N 111.133 0.1 1 693 . 78 THR H H 8.151 0.01 1 694 . 78 THR HA H 4.526 0.01 1 695 . 78 THR HB H 4.258 0.01 1 696 . 78 THR HG2 H 0.819 0.01 1 697 . 78 THR CA C 61.729 0.1 1 698 . 78 THR CB C 68.683 0.1 1 699 . 78 THR N N 114.925 0.1 1 700 . 79 LYS H H 7.99 0.01 1 701 . 79 LYS HA H 4.692 0.01 1 702 . 79 LYS HB2 H 1.91 0.01 2 703 . 79 LYS HB3 H 2.419 0.01 2 704 . 79 LYS HG2 H 1.781 0.01 1 705 . 79 LYS HG3 H 1.781 0.01 1 706 . 79 LYS HD2 H 2.048 0.01 1 707 . 79 LYS HD3 H 2.048 0.01 1 708 . 79 LYS HE2 H 3.416 0.01 1 709 . 79 LYS HE3 H 3.416 0.01 1 710 . 79 LYS CA C 55.727 0.1 1 711 . 79 LYS CB C 32.889 0.1 1 712 . 79 LYS N N 122.431 0.1 1 713 . 80 MET H H 7.141 0.01 1 714 . 80 MET HA H 3.14 0.01 1 715 . 80 MET HB2 H -0.225 0.01 2 716 . 80 MET HB3 H -1.88 0.01 2 717 . 80 MET HG2 H -2.564 0.01 2 718 . 80 MET HG3 H -3.729 0.01 2 719 . 80 MET HE H -3.276 0.01 1 720 . 80 MET CA C 56.312 0.1 1 721 . 80 MET CB C 27.399 0.1 1 722 . 80 MET N N 123.442 0.1 1 723 . 81 ILE H H 7.887 0.01 1 724 . 81 ILE HA H 3.611 0.01 1 725 . 81 ILE HB H 2.086 0.01 1 726 . 81 ILE HG12 H 1.272 0.01 2 727 . 81 ILE HG13 H 1.448 0.01 2 728 . 81 ILE HG2 H 0.783 0.01 1 729 . 81 ILE HD1 H 0.718 0.01 1 730 . 81 ILE CA C 59.826 0.1 1 731 . 81 ILE CB C 35.231 0.1 1 732 . 81 ILE N N 129.845 0.1 1 733 . 82 PHE H H 6.585 0.01 1 734 . 82 PHE HA H 4.462 0.01 1 735 . 82 PHE HB2 H 0.579 0.01 2 736 . 82 PHE HB3 H 2.169 0.01 2 737 . 82 PHE HD1 H 6.727 0.01 1 738 . 82 PHE HD2 H 6.727 0.01 1 739 . 82 PHE HE1 H 7.403 0.01 1 740 . 82 PHE HE2 H 7.403 0.01 1 741 . 82 PHE HZ H 7.226 0.01 1 742 . 82 PHE CA C 57.117 0.1 1 743 . 82 PHE CB C 41.233 0.1 1 744 . 82 PHE N N 123.193 0.1 1 745 . 83 VAL H H 7.851 0.01 1 746 . 83 VAL HA H 3.417 0.01 1 747 . 83 VAL HB H 1.809 0.01 1 748 . 83 VAL HG1 H 0.746 0.01 1 749 . 83 VAL HG2 H 0.746 0.01 1 750 . 83 VAL CA C 64.803 0.1 1 751 . 83 VAL CB C 31.937 0.1 1 752 . 83 VAL N N 125.229 0.1 1 753 . 84 GLY HA2 H 2.98 0.01 2 754 . 84 GLY HA3 H 4.314 0.01 2 755 . 84 GLY CA C 43.356 0.1 1 756 . 85 ILE H H 8.399 0.01 1 757 . 85 ILE HA H 4.258 0.01 1 758 . 85 ILE HB H 1.476 0.01 1 759 . 85 ILE HG12 H 1.291 0.01 2 760 . 85 ILE HG13 H 1.762 0.01 2 761 . 85 ILE HG2 H 1.051 0.01 1 762 . 85 ILE HD1 H 1.004 0.01 1 763 . 85 ILE CA C 60.119 0.1 1 764 . 85 ILE CB C 40.282 0.1 1 765 . 85 ILE N N 120.551 0.1 1 766 . 86 LYS H H 8.59 0.01 1 767 . 86 LYS HA H 4.083 0.01 1 768 . 86 LYS HB2 H 1.827 0.01 1 769 . 86 LYS HB3 H 1.827 0.01 1 770 . 86 LYS CA C 58.947 0.1 1 771 . 86 LYS CB C 32.962 0.1 1 772 . 86 LYS N N 127.482 0.1 1 773 . 87 LYS H H 8.443 0.01 1 774 . 87 LYS HA H 4.379 0.01 1 775 . 87 LYS HB2 H 1.809 0.01 2 776 . 87 LYS HB3 H 1.929 0.01 2 777 . 87 LYS HG2 H 1.513 0.01 2 778 . 87 LYS HG3 H 1.661 0.01 2 779 . 87 LYS HD2 H 1.781 0.01 1 780 . 87 LYS HD3 H 1.781 0.01 1 781 . 87 LYS HE2 H 3.056 0.01 1 782 . 87 LYS HE3 H 3.056 0.01 1 783 . 87 LYS CA C 57.337 0.1 1 784 . 87 LYS CB C 33.182 0.1 1 785 . 87 LYS N N 120.162 0.1 1 786 . 88 LYS H H 9.204 0.01 1 787 . 88 LYS HA H 3.695 0.01 1 788 . 88 LYS HB2 H 1.827 0.01 2 789 . 88 LYS HB3 H 1.901 0.01 2 790 . 88 LYS HG2 H 1.485 0.01 2 791 . 88 LYS HG3 H 1.679 0.01 2 792 . 88 LYS HD2 H 1.707 0.01 1 793 . 88 LYS HD3 H 1.707 0.01 1 794 . 88 LYS HE2 H 2.973 0.01 1 795 . 88 LYS HE3 H 2.973 0.01 1 796 . 88 LYS CA C 60.851 0.1 1 797 . 88 LYS CB C 32.596 0.1 1 798 . 88 LYS N N 129.611 0.1 1 799 . 89 GLU H H 9.526 0.01 1 800 . 89 GLU HA H 4.018 0.01 1 801 . 89 GLU HB2 H 2.04 0.01 1 802 . 89 GLU HB3 H 2.04 0.01 1 803 . 89 GLU HG2 H 2.373 0.01 1 804 . 89 GLU HG3 H 2.373 0.01 1 805 . 89 GLU CA C 60.485 0.1 1 806 . 89 GLU CB C 29.375 0.1 1 807 . 89 GLU N N 118.018 0.1 1 808 . 90 GLU H H 6.475 0.01 1 809 . 90 GLU HA H 4.305 0.01 1 810 . 90 GLU HB2 H 2.012 0.01 2 811 . 90 GLU HB3 H 2.114 0.01 2 812 . 90 GLU HG2 H 2.384 0.01 1 813 . 90 GLU HG3 H 2.384 0.01 1 814 . 90 GLU CA C 58.874 0.1 1 815 . 90 GLU CB C 30.547 0.1 1 816 . 90 GLU N N 116.448 0.1 1 817 . 91 ARG H H 7.536 0.01 1 818 . 91 ARG HA H 3.861 0.01 1 819 . 91 ARG HB2 H 1.938 0.01 2 820 . 91 ARG HB3 H 2.206 0.01 2 821 . 91 ARG HG2 H 1.337 0.01 2 822 . 91 ARG HG3 H 1.818 0.01 2 823 . 91 ARG HD2 H 3.306 0.01 2 824 . 91 ARG HD3 H 3.38 0.01 2 825 . 91 ARG HE H 6.323 0.01 1 826 . 91 ARG CA C 61.802 0.1 1 827 . 91 ARG CB C 31.864 0.1 1 828 . 91 ARG N N 117.334 0.1 1 829 . 92 ALA H H 8.751 0.01 1 830 . 92 ALA HA H 4.074 0.01 1 831 . 92 ALA HB H 1.55 0.01 1 832 . 92 ALA CA C 56.02 0.1 1 833 . 92 ALA CB C 18.322 0.1 1 834 . 92 ALA N N 120.038 0.1 1 835 . 93 ASP H H 8.282 0.01 1 836 . 93 ASP HA H 4.314 0.01 1 837 . 93 ASP HB2 H 2.724 0.01 1 838 . 93 ASP HB3 H 2.724 0.01 1 839 . 93 ASP CA C 58.508 0.1 1 840 . 93 ASP CB C 40.282 0.1 1 841 . 93 ASP N N 121.981 0.1 1 842 . 94 LEU H H 8.275 0.01 1 843 . 94 LEU HA H 4.314 0.01 1 844 . 94 LEU HB2 H 1.864 0.01 2 845 . 94 LEU HB3 H 2.391 0.01 2 846 . 94 LEU HG H 1.541 0.01 1 847 . 94 LEU HD1 H 1.178 0.01 1 848 . 94 LEU HD2 H 1.178 0.01 1 849 . 94 LEU CA C 58.655 0.1 1 850 . 94 LEU CB C 42.185 0.1 1 851 . 94 LEU N N 121.11 0.1 1 852 . 95 ILE H H 9.065 0.01 1 853 . 95 ILE HA H 3.713 0.01 1 854 . 95 ILE HB H 2.058 0.01 1 855 . 95 ILE HG12 H 1.873 0.01 1 856 . 95 ILE HG13 H 1.873 0.01 1 857 . 95 ILE HG2 H 1.245 0.01 1 858 . 95 ILE HD1 H 1.014 0.01 1 859 . 95 ILE CA C 66.926 0.1 1 860 . 95 ILE CB C 38.379 0.1 1 861 . 95 ILE N N 120.854 0.1 1 862 . 96 ALA H H 8.085 0.01 1 863 . 96 ALA HA H 4.129 0.01 1 864 . 96 ALA HB H 1.43 0.01 1 865 . 96 ALA CA C 55.507 0.1 1 866 . 96 ALA CB C 17.664 0.1 1 867 . 96 ALA N N 122.898 0.1 1 868 . 97 TYR H H 8.173 0.01 1 869 . 97 TYR HA H 4.268 0.01 1 870 . 97 TYR HB2 H 3.14 0.01 2 871 . 97 TYR HB3 H 3.685 0.01 2 872 . 97 TYR HD1 H 7.152 0.01 3 873 . 97 TYR HD2 H 6.597 0.01 3 874 . 97 TYR HE1 H 6.727 0.01 3 875 . 97 TYR HE2 H 5.571 0.01 3 876 . 97 TYR CA C 62.022 0.1 1 877 . 97 TYR CB C 37.574 0.1 1 878 . 97 TYR N N 118.064 0.1 1 879 . 98 LEU H H 9.102 0.01 1 880 . 98 LEU HA H 3.436 0.01 1 881 . 98 LEU HB2 H 2.336 0.01 1 882 . 98 LEU HB3 H 2.336 0.01 1 883 . 98 LEU HG H 2.206 0.01 1 884 . 98 LEU HD1 H 0.681 0.01 2 885 . 98 LEU HD2 H 1.115 0.01 2 886 . 98 LEU CA C 58.215 0.1 1 887 . 98 LEU CB C 42.478 0.1 1 888 . 98 LEU N N 119.168 0.1 1 889 . 99 LYS H H 8.999 0.01 1 890 . 99 LYS HA H 2.548 0.01 1 891 . 99 LYS HB2 H 1.319 0.01 2 892 . 99 LYS HB3 H 1.587 0.01 2 893 . 99 LYS HG2 H 0.357 0.01 2 894 . 99 LYS HG3 H 0.829 0.01 2 895 . 99 LYS HE2 H 2.759 0.01 1 896 . 99 LYS HE3 H 2.759 0.01 1 897 . 99 LYS CA C 59.753 0.1 1 898 . 99 LYS CB C 32.376 0.1 1 899 . 99 LYS N N 123.69 0.1 1 900 . 100 LYS H H 6.819 0.01 1 901 . 100 LYS HA H 4.074 0.01 1 902 . 100 LYS HB2 H 1.762 0.01 1 903 . 100 LYS HB3 H 1.762 0.01 1 904 . 100 LYS HG2 H 1.245 0.01 2 905 . 100 LYS HG3 H 1.411 0.01 2 906 . 100 LYS HD2 H 1.623 0.01 2 907 . 100 LYS HD3 H 1.704 0.01 2 908 . 100 LYS HE2 H 3.02 0.01 1 909 . 100 LYS HE3 H 3.02 0.01 1 910 . 100 LYS CA C 58.289 0.1 1 911 . 100 LYS CB C 33.694 0.1 1 912 . 100 LYS N N 116.743 0.1 1 913 . 101 ALA H H 8.633 0.01 1 914 . 101 ALA HA H 3.898 0.01 1 915 . 101 ALA HB H 0.57 0.01 1 916 . 101 ALA CA C 54.995 0.1 1 917 . 101 ALA CB C 18.981 0.1 1 918 . 101 ALA N N 119.525 0.1 1 919 . 102 THR H H 7.895 0.01 1 920 . 102 THR HA H 4.236 0.01 1 921 . 102 THR HB H 4.712 0.01 1 922 . 102 THR HG2 H 1.014 0.01 1 923 . 102 THR CA C 62.461 0.1 1 924 . 102 THR CB C 69.927 0.1 1 925 . 102 THR N N 101.917 0.1 1 926 . 103 ASN H H 7.068 0.01 1 927 . 103 ASN HA H 4.869 0.01 1 928 . 103 ASN HB2 H 2.53 0.01 2 929 . 103 ASN HB3 H 2.816 0.01 2 930 . 103 ASN HD21 H 6.468 0.01 2 931 . 103 ASN HD22 H 7.901 0.01 2 932 . 103 ASN CA C 53.018 0.1 1 933 . 103 ASN CB C 41.965 0.1 1 934 . 103 ASN N N 118.328 0.1 1 935 . 103 ASN ND2 N 114.008 0.1 1 936 . 104 GLU H H 7.295 0.01 1 937 . 104 GLU HA H 4.231 0.01 1 938 . 104 GLU HB2 H 1.966 0.01 1 939 . 104 GLU HB3 H 1.966 0.01 1 940 . 104 GLU HG2 H 2.28 0.01 1 941 . 104 GLU HG3 H 2.28 0.01 1 942 . 104 GLU CA C 58.289 0.1 1 943 . 104 GLU CB C 31.498 0.1 1 944 . 104 GLU N N 124.7 0.1 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $cond._set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme c' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 HEC HHA H 9.63 0.01 1 2 . 1 HEC HAA1 H 4.185 0.01 2 3 . 1 HEC HAA2 H 3.695 0.01 2 4 . 1 HEC HBA1 H 3.242 0.01 2 5 . 1 HEC HBA2 H 2.696 0.01 2 6 . 1 HEC HMA H 2.178 0.01 1 7 . 1 HEC CHA C 98.044 0.1 1 8 . 1 HEC CAA C 24.628 0.1 1 9 . 1 HEC CBA C 44.845 0.1 1 10 . 1 HEC CMA C 13.043 0.1 1 11 . 1 HEC HHB H 9.047 0.01 1 12 . 1 HEC HAB H 5.248 0.01 1 13 . 1 HEC HBB H 1.513 0.01 1 14 . 1 HEC HMB H 3.51 0.01 1 15 . 1 HEC CHB C 98.033 0.1 1 16 . 1 HEC CAB C 35.982 0.1 1 17 . 1 HEC CBB C 26.263 0.1 1 18 . 1 HEC CMB C 15.285 0.1 1 19 . 1 HEC HHC H 9.334 0.01 1 20 . 1 HEC HAC H 6.394 0.01 1 21 . 1 HEC HBC H 2.594 0.01 1 22 . 1 HEC HMC H 3.861 0.01 1 23 . 1 HEC CHC C 99.366 0.1 1 24 . 1 HEC CAC C 39.69 0.1 1 25 . 1 HEC CBC C 22.395 0.1 1 26 . 1 HEC CMC C 15.108 0.1 1 27 . 1 HEC HHD H 9.639 0.01 1 28 . 1 HEC HAD1 H 4.444 0.01 2 29 . 1 HEC HAD2 H 4.213 0.01 2 30 . 1 HEC HBD1 H 4.239 0.01 2 31 . 1 HEC HBD2 H 3.947 0.01 2 32 . 1 HEC HMD H 3.51 0.01 1 33 . 1 HEC CHD C 99.285 0.1 1 34 . 1 HEC CAD C 24.576 0.1 1 35 . 1 HEC CBD C 44.055 0.1 1 36 . 1 HEC CMD C 15.055 0.1 1 stop_ save_