data_4578 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR Assignment of the Hyperstable Quintuple Mutant of Pseudomonas aeruginosa Cytochrome c-551. ; _BMRB_accession_number 4578 _BMRB_flat_file_name bmr4578.str _Entry_type original _Submission_date 2000-01-28 _Accession_date 2000-01-28 _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 Hasegawa Jun . . 2 Sambongi Yoshihiro . . 3 Kobayashi Yuji . . 4 Igarashi Yasuo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "13C chemical shifts" 351 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-29 original author . stop_ _Original_release_date 2000-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Selected Mutations in a Mesophilic Cytochrome c Confer the Stability of a Thermophilic Counterpart ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10918067 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hasegawa Jun . . 2 Uchiyama Susumu . . 3 Yuko Tanimoto . . 4 Masayuki Mizutani . . 5 Yuji Kobayashi . . 6 Yoshihiro Sambongi . . 7 Igarashi Yasuo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 275 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37824 _Page_last 37828 _Year 2000 _Details . loop_ _Keyword 'cytochrome c' heme stop_ save_ ################################## # Molecular system description # ################################## save_system_Cyt_c551 _Saveframe_category molecular_system _Mol_system_name 'Pseudomonas aeruginosa cytochrome c-551' _Abbreviation_common 'Cyt c551' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cyt c551' $Cyt_c551 'heme c' $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cyt_c551 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Psedomonas aeruginosa cytochrome c-551' _Name_variant F7A/V13M/F34Y/E43Y/V78I _Abbreviation_common 'Cyt c551' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; EDPEVLAKNKGCMACHAIDT KMVGPAYKDVAAKYAGQAGA EAYLAQRIKNGSQGVWGPIP MPPNAVSDDEAQTLAKWILS QK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 PRO 4 GLU 5 VAL 6 LEU 7 ALA 8 LYS 9 ASN 10 LYS 11 GLY 12 CYS 13 MET 14 ALA 15 CYS 16 HIS 17 ALA 18 ILE 19 ASP 20 THR 21 LYS 22 MET 23 VAL 24 GLY 25 PRO 26 ALA 27 TYR 28 LYS 29 ASP 30 VAL 31 ALA 32 ALA 33 LYS 34 TYR 35 ALA 36 GLY 37 GLN 38 ALA 39 GLY 40 ALA 41 GLU 42 ALA 43 TYR 44 LEU 45 ALA 46 GLN 47 ARG 48 ILE 49 LYS 50 ASN 51 GLY 52 SER 53 GLN 54 GLY 55 VAL 56 TRP 57 GLY 58 PRO 59 ILE 60 PRO 61 MET 62 PRO 63 PRO 64 ASN 65 ALA 66 VAL 67 SER 68 ASP 69 ASP 70 GLU 71 ALA 72 GLN 73 THR 74 LEU 75 ALA 76 LYS 77 TRP 78 ILE 79 LEU 80 SER 81 GLN 82 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1DVV "Solution Structure Of The Quintuple Mutant Of Cytochrome C- 551 From Pseudomonas Aeruginosa" 100.00 82 100.00 100.00 4.50e-52 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 14:13:51 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 _Fraction $Cyt_c551 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa periplasm stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $Cyt_c551 'recombinant technology' 'E. coli' Escherichia coli JCB7120 plasmid pKK223-3 ; The host-vector system used was extremely efficient in the case of cytochrome c. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Reduced form' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyt_c551 1.0 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_CT-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _Sample_label $sample_1 save_ save_3D_15N_edited_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NNH' _Sample_label $sample_1 save_ save_3D_(HB)CBCACO(CA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HB)CBCACO(CA)HA' _Sample_label $sample_1 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_13C,15N_edited_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N edited NOESY-HSQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NNH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HB)CBCACO(CA)HA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details 'The sample was reduced with dithionite.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 na temperature 298 0.1 K 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cyt c551' _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 GLU HA H 4.13 . 1 2 . 1 GLU HB2 H 2.14 . 2 3 . 1 GLU HB3 H 2.09 . 2 4 . 1 GLU HG2 H 2.38 . 2 5 . 1 GLU C C 171.48 . 1 6 . 1 GLU CA C 55.09 . 1 7 . 1 GLU CB C 30.23 . 1 8 . 1 GLU CG C 34.14 . 1 9 . 2 ASP H H 9.03 . 1 10 . 2 ASP HA H 4.86 . 1 11 . 2 ASP HB2 H 2.85 . 2 12 . 2 ASP HB3 H 2.67 . 2 13 . 2 ASP C C 174.80 . 1 14 . 2 ASP CA C 52.01 . 1 15 . 2 ASP CB C 41.20 . 1 16 . 2 ASP N N 126.73 . 1 17 . 3 PRO HA H 3.89 . 1 18 . 3 PRO HB2 H 1.82 . 2 19 . 3 PRO HB3 H 0.98 . 2 20 . 3 PRO HG2 H 2.02 . 2 21 . 3 PRO HG3 H 1.83 . 2 22 . 3 PRO HD2 H 3.89 . 2 23 . 3 PRO HD3 H 3.81 . 2 24 . 3 PRO C C 175.95 . 1 25 . 3 PRO CA C 64.36 . 1 26 . 3 PRO CB C 31.20 . 1 27 . 3 PRO CG C 27.36 . 1 28 . 3 PRO CD C 50.53 . 1 29 . 4 GLU H H 7.96 . 1 30 . 4 GLU HA H 2.97 . 1 31 . 4 GLU HB2 H 1.92 . 2 32 . 4 GLU HG2 H 2.37 . 2 33 . 4 GLU HG3 H 2.33 . 2 34 . 4 GLU C C 178.18 . 1 35 . 4 GLU CA C 58.66 . 1 36 . 4 GLU CB C 28.36 . 1 37 . 4 GLU CG C 35.25 . 1 38 . 4 GLU N N 116.91 . 1 39 . 5 VAL H H 7.08 . 1 40 . 5 VAL HA H 3.54 . 1 41 . 5 VAL HB H 2.14 . 1 42 . 5 VAL HG1 H 1.04 . 1 43 . 5 VAL HG2 H 0.98 . 1 44 . 5 VAL C C 177.71 . 1 45 . 5 VAL CA C 65.72 . 1 46 . 5 VAL CB C 31.92 . 1 47 . 5 VAL CG1 C 22.64 . 1 48 . 5 VAL CG2 C 21.05 . 1 49 . 5 VAL N N 121.44 . 1 50 . 6 LEU H H 7.51 . 1 51 . 6 LEU HA H 4.16 . 1 52 . 6 LEU HB2 H 1.95 . 2 53 . 6 LEU HB3 H 1.53 . 2 54 . 6 LEU HG H 1.95 . 1 55 . 6 LEU HD1 H 1.05 . 2 56 . 6 LEU HD2 H 1.00 . 2 57 . 6 LEU C C 177.52 . 1 58 . 6 LEU CA C 58.11 . 1 59 . 6 LEU CB C 42.26 . 1 60 . 6 LEU CG C 27.25 . 1 61 . 6 LEU CD1 C 23.72 . 2 62 . 6 LEU CD2 C 25.70 . 2 63 . 6 LEU N N 122.67 . 1 64 . 7 ALA H H 8.22 . 1 65 . 7 ALA HA H 4.23 . 1 66 . 7 ALA HB H 1.30 . 1 67 . 7 ALA C C 179.59 . 1 68 . 7 ALA CA C 54.69 . 1 69 . 7 ALA CB C 18.73 . 1 70 . 7 ALA N N 120.32 . 1 71 . 8 LYS H H 7.65 . 1 72 . 8 LYS HA H 4.17 . 1 73 . 8 LYS HB2 H 2.07 . 2 74 . 8 LYS HB3 H 2.00 . 2 75 . 8 LYS HG2 H 1.64 . 2 76 . 8 LYS HG3 H 1.46 . 2 77 . 8 LYS HD2 H 1.75 . 2 78 . 8 LYS HE2 H 3.02 . 2 79 . 8 LYS C C 181.23 . 1 80 . 8 LYS CA C 58.99 . 1 81 . 8 LYS CB C 32.19 . 1 82 . 8 LYS CG C 25.41 . 1 83 . 8 LYS CD C 29.19 . 1 84 . 8 LYS CE C 41.99 . 1 85 . 8 LYS N N 117.47 . 1 86 . 9 ASN H H 8.91 . 1 87 . 9 ASN HA H 4.62 . 1 88 . 9 ASN HB2 H 3.13 . 2 89 . 9 ASN HB3 H 3.02 . 2 90 . 9 ASN HD21 H 7.31 . 2 91 . 9 ASN HD22 H 6.94 . 2 92 . 9 ASN C C 177.72 . 1 93 . 9 ASN CA C 55.73 . 1 94 . 9 ASN CB C 38.06 . 1 95 . 9 ASN CG C 176.93 . 1 96 . 9 ASN N N 121.65 . 1 97 . 9 ASN ND2 N 114.01 . 1 98 . 10 LYS H H 8.64 . 1 99 . 10 LYS HA H 4.73 . 1 100 . 10 LYS HB2 H 2.56 . 1 101 . 10 LYS HB3 H 2.33 . 1 102 . 10 LYS HG2 H 1.98 . 2 103 . 10 LYS HG3 H 1.43 . 2 104 . 10 LYS HD2 H 1.92 . 2 105 . 10 LYS HD3 H 1.74 . 2 106 . 10 LYS HE2 H 3.08 . 2 107 . 10 LYS HE3 H 3.05 . 2 108 . 10 LYS C C 176.91 . 1 109 . 10 LYS CA C 54.35 . 1 110 . 10 LYS CB C 32.18 . 1 111 . 10 LYS CG C 24.75 . 1 112 . 10 LYS CD C 27.67 . 1 113 . 10 LYS CE C 42.66 . 1 114 . 10 LYS N N 116.77 . 1 115 . 11 GLY H H 7.88 . 1 116 . 11 GLY HA2 H 4.81 . 2 117 . 11 GLY HA3 H 4.32 . 2 118 . 11 GLY C C 176.00 . 1 119 . 11 GLY CA C 46.45 . 1 120 . 11 GLY N N 107.21 . 1 121 . 12 CYS H H 9.00 . 1 122 . 12 CYS HA H 5.21 . 1 123 . 12 CYS HB2 H 2.62 . 1 124 . 12 CYS HB3 H 3.34 . 1 125 . 12 CYS C C 177.60 . 1 126 . 12 CYS CA C 56.95 . 1 127 . 12 CYS CB C 34.26 . 1 128 . 12 CYS N N 119.27 . 1 129 . 13 MET H H 7.86 . 1 130 . 13 MET HA H 4.85 . 1 131 . 13 MET HB2 H 2.06 . 1 132 . 13 MET HB3 H 2.43 . 1 133 . 13 MET HG2 H 2.75 . 2 134 . 13 MET HG3 H 2.29 . 2 135 . 13 MET HE H 1.98 . 1 136 . 13 MET C C 176.53 . 1 137 . 13 MET CA C 53.76 . 1 138 . 13 MET CB C 28.17 . 1 139 . 13 MET CG C 32.41 . 1 140 . 13 MET CE C 16.17 . 1 141 . 13 MET N N 111.41 . 1 142 . 14 ALA H H 7.45 . 1 143 . 14 ALA HA H 4.31 . 1 144 . 14 ALA HB H 1.73 . 1 145 . 14 ALA C C 178.28 . 1 146 . 14 ALA CA C 53.42 . 1 147 . 14 ALA CB C 19.13 . 1 148 . 14 ALA N N 120.34 . 1 149 . 15 CYS H H 6.58 . 1 150 . 15 CYS HA H 4.39 . 1 151 . 15 CYS HB2 H 1.20 . 1 152 . 15 CYS HB3 H 2.00 . 1 153 . 15 CYS C C 172.51 . 1 154 . 15 CYS CA C 54.06 . 1 155 . 15 CYS CB C 40.40 . 1 156 . 15 CYS N N 111.63 . 1 157 . 16 HIS H H 6.83 . 1 158 . 16 HIS HA H 3.45 . 1 159 . 16 HIS HB2 H 0.81 . 1 160 . 16 HIS HB3 H -0.14 . 1 161 . 16 HIS HD1 H 8.81 . 1 162 . 16 HIS HD2 H 0.91 . 1 163 . 16 HIS HE1 H 0.66 . 1 164 . 16 HIS C C 171.50 . 1 165 . 16 HIS CA C 52.73 . 1 166 . 16 HIS CB C 30.14 . 1 167 . 16 HIS CD2 C 127.63 . 1 168 . 16 HIS CE1 C 134.12 . 1 169 . 16 HIS ND1 N 168.23 . 1 170 . 16 HIS N N 119.61 . 1 171 . 17 ALA H H 7.65 . 1 172 . 17 ALA HA H 4.15 . 1 173 . 17 ALA HB H 1.23 . 1 174 . 17 ALA C C 175.89 . 1 175 . 17 ALA CA C 48.65 . 1 176 . 17 ALA CB C 22.05 . 1 177 . 17 ALA N N 120.52 . 1 178 . 18 ILE H H 8.48 . 1 179 . 18 ILE HA H 3.41 . 1 180 . 18 ILE HB H 1.77 . 1 181 . 18 ILE HG12 H 1.60 . 2 182 . 18 ILE HG13 H 1.06 . 2 183 . 18 ILE HG2 H 0.78 . 1 184 . 18 ILE HD1 H 0.89 . 1 185 . 18 ILE C C 176.56 . 1 186 . 18 ILE CA C 65.39 . 1 187 . 18 ILE CB C 37.04 . 1 188 . 18 ILE CG1 C 28.82 . 1 189 . 18 ILE CG2 C 17.90 . 1 190 . 18 ILE CD1 C 12.04 . 1 191 . 18 ILE N N 118.50 . 1 192 . 19 ASP H H 8.17 . 1 193 . 19 ASP HA H 4.62 . 1 194 . 19 ASP HB2 H 2.64 . 2 195 . 19 ASP HB3 H 2.58 . 2 196 . 19 ASP C C 174.88 . 1 197 . 19 ASP CA C 54.08 . 1 198 . 19 ASP CB C 41.91 . 1 199 . 19 ASP N N 112.34 . 1 200 . 20 THR H H 6.55 . 1 201 . 20 THR HA H 4.45 . 1 202 . 20 THR HB H 3.82 . 1 203 . 20 THR HG2 H 0.97 . 1 204 . 20 THR C C 172.10 . 1 205 . 20 THR CA C 59.64 . 1 206 . 20 THR CB C 71.45 . 1 207 . 20 THR CG2 C 20.82 . 1 208 . 20 THR N N 111.44 . 1 209 . 21 LYS H H 8.41 . 1 210 . 21 LYS HA H 3.64 . 1 211 . 21 LYS HB2 H 1.77 . 2 212 . 21 LYS HB3 H 1.72 . 2 213 . 21 LYS HG2 H 1.13 . 2 214 . 21 LYS HD2 H 1.58 . 2 215 . 21 LYS HE2 H 2.88 . 2 216 . 21 LYS C C 175.12 . 1 217 . 21 LYS CA C 57.06 . 1 218 . 21 LYS CB C 32.43 . 1 219 . 21 LYS CG C 24.43 . 1 220 . 21 LYS CD C 29.07 . 1 221 . 21 LYS CE C 42.20 . 1 222 . 21 LYS N N 126.25 . 1 223 . 22 MET H H 7.50 . 1 224 . 22 MET HA H 4.42 . 1 225 . 22 MET HB2 H 1.35 . 1 226 . 22 MET HB3 H 1.60 . 1 227 . 22 MET HG2 H 1.99 . 2 228 . 22 MET HE H 1.68 . 1 229 . 22 MET C C 173.70 . 1 230 . 22 MET CA C 55.34 . 1 231 . 22 MET CB C 31.42 . 1 232 . 22 MET CG C 31.60 . 1 233 . 22 MET CE C 16.00 . 1 234 . 22 MET N N 130.16 . 1 235 . 23 VAL H H 7.20 . 1 236 . 23 VAL HA H 4.01 . 1 237 . 23 VAL HB H 1.96 . 1 238 . 23 VAL HG1 H 1.65 . 1 239 . 23 VAL HG2 H 1.21 . 1 240 . 23 VAL C C 176.81 . 1 241 . 23 VAL CA C 64.75 . 1 242 . 23 VAL CB C 33.62 . 1 243 . 23 VAL CG1 C 21.00 . 1 244 . 23 VAL CG2 C 21.63 . 1 245 . 23 VAL N N 123.55 . 1 246 . 24 GLY H H 6.67 . 1 247 . 24 GLY HA2 H 3.73 . 1 248 . 24 GLY HA3 H 0.06 . 1 249 . 24 GLY C C 168.94 . 1 250 . 24 GLY CA C 41.74 . 1 251 . 24 GLY N N 104.24 . 1 252 . 25 PRO HA H 3.59 . 1 253 . 25 PRO HB2 H 1.00 . 2 254 . 25 PRO HB3 H 0.47 . 2 255 . 25 PRO HG2 H 0.64 . 2 256 . 25 PRO HG3 H 0.01 . 2 257 . 25 PRO HD2 H 2.90 . 2 258 . 25 PRO HD3 H 2.05 . 2 259 . 25 PRO C C 175.42 . 1 260 . 25 PRO CA C 60.55 . 1 261 . 25 PRO CB C 30.84 . 1 262 . 25 PRO CG C 25.61 . 1 263 . 25 PRO CD C 48.91 . 1 264 . 26 ALA H H 8.47 . 1 265 . 26 ALA HA H 3.84 . 1 266 . 26 ALA HB H 0.74 . 1 267 . 26 ALA C C 180.51 . 1 268 . 26 ALA CA C 50.39 . 1 269 . 26 ALA CB C 17.69 . 1 270 . 26 ALA N N 123.79 . 1 271 . 27 TYR H H 8.06 . 1 272 . 27 TYR HA H 4.09 . 1 273 . 27 TYR HB2 H 2.37 . 1 274 . 27 TYR HB3 H 2.57 . 1 275 . 27 TYR HD1 H 5.86 . 3 276 . 27 TYR C C 177.94 . 1 277 . 27 TYR CA C 57.85 . 1 278 . 27 TYR CB C 35.69 . 1 279 . 27 TYR CD1 C 128.83 . 3 280 . 27 TYR N N 123.54 . 1 281 . 28 LYS H H 8.99 . 1 282 . 28 LYS HA H 4.03 . 1 283 . 28 LYS HB2 H 1.79 . 2 284 . 28 LYS HB3 H 1.70 . 2 285 . 28 LYS HG2 H 1.42 . 2 286 . 28 LYS HG3 H 1.33 . 2 287 . 28 LYS HD2 H 1.65 . 2 288 . 28 LYS HE2 H 2.95 . 2 289 . 28 LYS HE3 H 2.88 . 2 290 . 28 LYS C C 178.32 . 1 291 . 28 LYS CA C 59.70 . 1 292 . 28 LYS CB C 31.82 . 1 293 . 28 LYS CG C 25.25 . 1 294 . 28 LYS CD C 29.10 . 1 295 . 28 LYS CE C 41.82 . 1 296 . 28 LYS N N 118.00 . 1 297 . 29 ASP H H 6.87 . 1 298 . 29 ASP HA H 4.72 . 1 299 . 29 ASP HB2 H 2.72 . 1 300 . 29 ASP HB3 H 2.81 . 1 301 . 29 ASP C C 178.83 . 1 302 . 29 ASP CA C 56.77 . 1 303 . 29 ASP CB C 39.79 . 1 304 . 29 ASP N N 120.82 . 1 305 . 30 VAL H H 7.70 . 1 306 . 30 VAL HA H 4.16 . 1 307 . 30 VAL HB H 2.30 . 1 308 . 30 VAL HG1 H 1.75 . 1 309 . 30 VAL HG2 H 0.71 . 1 310 . 30 VAL C C 177.38 . 1 311 . 30 VAL CA C 66.87 . 1 312 . 30 VAL CB C 31.86 . 1 313 . 30 VAL CG1 C 24.14 . 1 314 . 30 VAL CG2 C 21.55 . 1 315 . 30 VAL N N 124.24 . 1 316 . 31 ALA H H 8.46 . 1 317 . 31 ALA HA H 4.06 . 1 318 . 31 ALA HB H 1.65 . 1 319 . 31 ALA C C 179.54 . 1 320 . 31 ALA CA C 55.78 . 1 321 . 31 ALA CB C 18.53 . 1 322 . 31 ALA N N 121.37 . 1 323 . 32 ALA H H 7.62 . 1 324 . 32 ALA HA H 4.19 . 1 325 . 32 ALA HB H 1.65 . 1 326 . 32 ALA C C 179.77 . 1 327 . 32 ALA CA C 54.59 . 1 328 . 32 ALA CB C 18.39 . 1 329 . 32 ALA N N 117.34 . 1 330 . 33 LYS H H 7.85 . 1 331 . 33 LYS HA H 4.05 . 1 332 . 33 LYS HB2 H 2.00 . 1 333 . 33 LYS HB3 H 1.85 . 1 334 . 33 LYS HG2 H 1.02 . 2 335 . 33 LYS HG3 H 0.35 . 2 336 . 33 LYS HD2 H 1.25 . 2 337 . 33 LYS HE2 H 2.60 . 2 338 . 33 LYS C C 178.04 . 1 339 . 33 LYS CA C 59.07 . 1 340 . 33 LYS CB C 32.85 . 1 341 . 33 LYS CG C 24.75 . 1 342 . 33 LYS CD C 29.98 . 1 343 . 33 LYS CE C 42.09 . 1 344 . 33 LYS N N 119.15 . 1 345 . 34 TYR H H 7.49 . 1 346 . 34 TYR HA H 4.79 . 1 347 . 34 TYR HB2 H 2.67 . 1 348 . 34 TYR HB3 H 3.51 . 1 349 . 34 TYR HD1 H 7.56 . 3 350 . 34 TYR HE1 H 7.25 . 3 351 . 34 TYR C C 175.23 . 1 352 . 34 TYR CA C 58.68 . 1 353 . 34 TYR CB C 40.06 . 1 354 . 34 TYR CD1 C 133.70 . 3 355 . 34 TYR CE1 C 119.03 . 3 356 . 34 TYR N N 113.77 . 1 357 . 35 ALA H H 8.00 . 1 358 . 35 ALA HA H 4.26 . 1 359 . 35 ALA HB H 1.61 . 1 360 . 35 ALA C C 179.21 . 1 361 . 35 ALA CA C 54.57 . 1 362 . 35 ALA CB C 18.28 . 1 363 . 35 ALA N N 122.78 . 1 364 . 36 GLY H H 8.94 . 1 365 . 36 GLY HA2 H 4.16 . 1 366 . 36 GLY HA3 H 3.96 . 1 367 . 36 GLY C C 174.30 . 1 368 . 36 GLY CA C 45.36 . 1 369 . 36 GLY N N 110.54 . 1 370 . 37 GLN H H 7.94 . 1 371 . 37 GLN HA H 4.54 . 1 372 . 37 GLN HB2 H 2.28 . 2 373 . 37 GLN HG2 H 2.43 . 2 374 . 37 GLN HG3 H 2.47 . 2 375 . 37 GLN HE21 H 7.60 . 2 376 . 37 GLN HE22 H 6.69 . 2 377 . 37 GLN C C 176.51 . 1 378 . 37 GLN CA C 54.90 . 1 379 . 37 GLN CB C 29.38 . 1 380 . 37 GLN CG C 33.43 . 1 381 . 37 GLN CD C 179.79 . 1 382 . 37 GLN N N 121.01 . 1 383 . 37 GLN NE2 N 112.62 . 1 384 . 38 ALA H H 9.02 . 1 385 . 38 ALA HA H 4.35 . 1 386 . 38 ALA HB H 1.52 . 1 387 . 38 ALA C C 179.40 . 1 388 . 38 ALA CA C 53.81 . 1 389 . 38 ALA CB C 17.98 . 1 390 . 38 ALA N N 131.63 . 1 391 . 39 GLY H H 9.19 . 1 392 . 39 GLY HA2 H 4.22 . 2 393 . 39 GLY HA3 H 4.12 . 2 394 . 39 GLY C C 175.74 . 1 395 . 39 GLY CA C 45.65 . 1 396 . 39 GLY N N 111.32 . 1 397 . 40 ALA H H 7.75 . 1 398 . 40 ALA HA H 4.19 . 1 399 . 40 ALA HB H 1.77 . 1 400 . 40 ALA C C 178.60 . 1 401 . 40 ALA CA C 55.92 . 1 402 . 40 ALA CB C 20.08 . 1 403 . 40 ALA N N 123.26 . 1 404 . 41 GLU H H 8.91 . 1 405 . 41 GLU HA H 3.82 . 1 406 . 41 GLU HB2 H 2.19 . 2 407 . 41 GLU HG2 H 2.36 . 2 408 . 41 GLU C C 176.92 . 1 409 . 41 GLU CA C 60.71 . 1 410 . 41 GLU CB C 28.89 . 1 411 . 41 GLU CG C 34.65 . 1 412 . 41 GLU N N 118.45 . 1 413 . 42 ALA H H 7.97 . 1 414 . 42 ALA HA H 4.15 . 1 415 . 42 ALA HB H 1.51 . 1 416 . 42 ALA C C 180.49 . 1 417 . 42 ALA CA C 54.68 . 1 418 . 42 ALA CB C 18.13 . 1 419 . 42 ALA N N 121.93 . 1 420 . 43 TYR H H 8.03 . 1 421 . 43 TYR HA H 4.19 . 1 422 . 43 TYR HB2 H 3.25 . 1 423 . 43 TYR HB3 H 3.05 . 1 424 . 43 TYR HD1 H 6.89 . 3 425 . 43 TYR HE1 H 6.81 . 3 426 . 43 TYR C C 177.61 . 1 427 . 43 TYR CA C 60.96 . 1 428 . 43 TYR CB C 38.13 . 1 429 . 43 TYR CD1 C 132.97 . 3 430 . 43 TYR CE1 C 119.53 . 3 431 . 43 TYR N N 119.98 . 1 432 . 44 LEU H H 8.91 . 1 433 . 44 LEU HA H 3.78 . 1 434 . 44 LEU HB2 H 2.18 . 1 435 . 44 LEU HB3 H 1.47 . 1 436 . 44 LEU HG H 2.08 . 1 437 . 44 LEU HD1 H 1.11 . 2 438 . 44 LEU HD2 H 1.15 . 2 439 . 44 LEU C C 179.06 . 1 440 . 44 LEU CA C 57.56 . 1 441 . 44 LEU CB C 42.65 . 1 442 . 44 LEU CG C 27.02 . 1 443 . 44 LEU CD1 C 22.80 . 2 444 . 44 LEU CD2 C 26.09 . 2 445 . 44 LEU N N 119.47 . 1 446 . 45 ALA H H 8.45 . 1 447 . 45 ALA HA H 3.92 . 1 448 . 45 ALA HB H 1.45 . 1 449 . 45 ALA C C 179.14 . 1 450 . 45 ALA CA C 55.73 . 1 451 . 45 ALA CB C 17.59 . 1 452 . 45 ALA N N 121.42 . 1 453 . 46 GLN H H 7.26 . 1 454 . 46 GLN HA H 3.86 . 1 455 . 46 GLN HB2 H 2.13 . 2 456 . 46 GLN HG2 H 2.46 . 2 457 . 46 GLN HG3 H 2.37 . 2 458 . 46 GLN HE21 H 7.38 . 2 459 . 46 GLN HE22 H 6.87 . 2 460 . 46 GLN C C 178.00 . 1 461 . 46 GLN CA C 58.56 . 1 462 . 46 GLN CB C 28.36 . 1 463 . 46 GLN CG C 33.83 . 1 464 . 46 GLN CD C 180.12 . 1 465 . 46 GLN N N 115.70 . 1 466 . 46 GLN NE2 N 112.62 . 1 467 . 47 ARG H H 7.33 . 1 468 . 47 ARG HA H 3.62 . 1 469 . 47 ARG HB2 H 1.58 . 1 470 . 47 ARG HB3 H 1.06 . 1 471 . 47 ARG HG2 H 1.59 . 2 472 . 47 ARG HG3 H 1.37 . 2 473 . 47 ARG HD2 H 2.86 . 2 474 . 47 ARG HD3 H 2.69 . 2 475 . 47 ARG HE H 7.26 . 1 476 . 47 ARG HH11 H 6.74 . 2 477 . 47 ARG C C 177.43 . 1 478 . 47 ARG CA C 56.02 . 1 479 . 47 ARG CB C 28.85 . 1 480 . 47 ARG CG C 23.91 . 1 481 . 47 ARG CD C 41.44 . 1 482 . 47 ARG N N 119.40 . 1 483 . 47 ARG NE N 85.17 . 1 484 . 47 ARG NH1 N 73.95 . 2 485 . 48 ILE H H 8.05 . 1 486 . 48 ILE HA H 1.63 . 1 487 . 48 ILE HB H 1.78 . 1 488 . 48 ILE HG12 H 1.96 . 2 489 . 48 ILE HG13 H 1.46 . 2 490 . 48 ILE HG2 H 0.79 . 1 491 . 48 ILE HD1 H 1.40 . 1 492 . 48 ILE C C 176.47 . 1 493 . 48 ILE CA C 64.83 . 1 494 . 48 ILE CB C 38.31 . 1 495 . 48 ILE CG1 C 29.83 . 1 496 . 48 ILE CG2 C 17.46 . 1 497 . 48 ILE CD1 C 15.02 . 1 498 . 48 ILE N N 118.44 . 1 499 . 49 LYS H H 7.12 . 1 500 . 49 LYS HA H 3.95 . 1 501 . 49 LYS HB2 H 1.66 . 2 502 . 49 LYS HB3 H 1.45 . 2 503 . 49 LYS HG2 H 1.45 . 2 504 . 49 LYS HG3 H 1.30 . 2 505 . 49 LYS HD2 H 1.56 . 2 506 . 49 LYS HE2 H 2.96 . 2 507 . 49 LYS C C 177.15 . 1 508 . 49 LYS CA C 59.14 . 1 509 . 49 LYS CB C 33.39 . 1 510 . 49 LYS CG C 24.94 . 1 511 . 49 LYS CD C 29.08 . 1 512 . 49 LYS CE C 41.57 . 1 513 . 49 LYS N N 116.42 . 1 514 . 50 ASN H H 7.99 . 1 515 . 50 ASN HA H 4.50 . 1 516 . 50 ASN HB2 H 3.96 . 2 517 . 50 ASN HB3 H 2.63 . 2 518 . 50 ASN HD21 H 7.69 . 2 519 . 50 ASN HD22 H 6.94 . 2 520 . 50 ASN C C 175.97 . 1 521 . 50 ASN CA C 53.92 . 1 522 . 50 ASN CB C 39.60 . 1 523 . 50 ASN CG C 175.69 . 1 524 . 50 ASN N N 112.46 . 1 525 . 50 ASN ND2 N 112.46 . 1 526 . 51 GLY H H 7.49 . 1 527 . 51 GLY HA2 H 3.60 . 2 528 . 51 GLY HA3 H 1.91 . 2 529 . 51 GLY C C 170.55 . 1 530 . 51 GLY CA C 42.95 . 1 531 . 51 GLY N N 111.13 . 1 532 . 52 SER H H 7.07 . 1 533 . 52 SER HA H 4.30 . 1 534 . 52 SER HB2 H 2.88 . 2 535 . 52 SER C C 171.82 . 1 536 . 52 SER CA C 56.91 . 1 537 . 52 SER CB C 65.02 . 1 538 . 52 SER N N 108.75 . 1 539 . 53 GLN H H 7.75 . 1 540 . 53 GLN HA H 4.43 . 1 541 . 53 GLN HB2 H 2.00 . 2 542 . 53 GLN HG2 H 2.29 . 2 543 . 53 GLN HG3 H 2.20 . 2 544 . 53 GLN HE21 H 7.45 . 2 545 . 53 GLN HE22 H 6.86 . 2 546 . 53 GLN C C 175.42 . 1 547 . 53 GLN CA C 56.76 . 1 548 . 53 GLN CB C 30.89 . 1 549 . 53 GLN CG C 32.95 . 1 550 . 53 GLN CD C 179.77 . 1 551 . 53 GLN N N 125.86 . 1 552 . 53 GLN NE2 N 111.86 . 1 553 . 54 GLY H H 8.72 . 1 554 . 54 GLY HA2 H 4.21 . 2 555 . 54 GLY HA3 H 4.00 . 2 556 . 54 GLY C C 174.85 . 1 557 . 54 GLY CA C 46.13 . 1 558 . 54 GLY N N 111.68 . 1 559 . 55 VAL H H 10.50 . 1 560 . 55 VAL HA H 3.89 . 1 561 . 55 VAL HB H 2.60 . 1 562 . 55 VAL HG1 H 0.72 . 1 563 . 55 VAL HG2 H 1.18 . 1 564 . 55 VAL C C 177.71 . 1 565 . 55 VAL CA C 65.93 . 1 566 . 55 VAL CB C 32.75 . 1 567 . 55 VAL CG1 C 21.07 . 1 568 . 55 VAL CG2 C 23.08 . 1 569 . 55 VAL N N 128.56 . 1 570 . 56 TRP H H 10.79 . 1 571 . 56 TRP HA H 4.83 . 1 572 . 56 TRP HB2 H 3.70 . 1 573 . 56 TRP HB3 H 3.89 . 1 574 . 56 TRP HD1 H 7.82 . 1 575 . 56 TRP HE1 H 12.75 . 1 576 . 56 TRP HE3 H 8.06 . 1 577 . 56 TRP HZ2 H 7.68 . 1 578 . 56 TRP HZ3 H 7.29 . 1 579 . 56 TRP HH2 H 7.12 . 1 580 . 56 TRP C C 176.18 . 1 581 . 56 TRP CA C 56.70 . 1 582 . 56 TRP CB C 30.22 . 1 583 . 56 TRP CD1 C 127.24 . 1 584 . 56 TRP CE3 C 121.92 . 1 585 . 56 TRP CZ2 C 114.19 . 1 586 . 56 TRP CZ3 C 122.04 . 1 587 . 56 TRP CH2 C 124.63 . 1 588 . 56 TRP N N 122.69 . 1 589 . 56 TRP NE1 N 135.09 . 1 590 . 57 GLY H H 8.07 . 1 591 . 57 GLY HA2 H 4.65 . 2 592 . 57 GLY HA3 H 4.23 . 2 593 . 57 GLY C C 171.99 . 1 594 . 57 GLY CA C 45.77 . 1 595 . 57 GLY N N 110.44 . 1 596 . 58 PRO HA H 4.85 . 1 597 . 58 PRO HB2 H 2.35 . 2 598 . 58 PRO HG2 H 2.29 . 2 599 . 58 PRO HG3 H 2.11 . 2 600 . 58 PRO HD2 H 4.00 . 2 601 . 58 PRO HD3 H 3.73 . 2 602 . 58 PRO C C 176.85 . 1 603 . 58 PRO CA C 63.34 . 1 604 . 58 PRO CB C 32.60 . 1 605 . 58 PRO CG C 26.33 . 1 606 . 58 PRO CD C 49.17 . 1 607 . 59 ILE H H 7.55 . 1 608 . 59 ILE HA H 4.76 . 1 609 . 59 ILE HB H 2.24 . 1 610 . 59 ILE HG12 H 1.86 . 2 611 . 59 ILE HG13 H 1.56 . 2 612 . 59 ILE HG2 H 1.39 . 1 613 . 59 ILE HD1 H 1.16 . 1 614 . 59 ILE C C 174.50 . 1 615 . 59 ILE CA C 57.79 . 1 616 . 59 ILE CB C 39.40 . 1 617 . 59 ILE CG1 C 27.54 . 1 618 . 59 ILE CG2 C 16.69 . 1 619 . 59 ILE CD1 C 12.15 . 1 620 . 59 ILE N N 123.46 . 1 621 . 60 PRO HA H 4.85 . 1 622 . 60 PRO HB2 H 2.07 . 2 623 . 60 PRO HB3 H 1.59 . 2 624 . 60 PRO HG2 H 2.13 . 2 625 . 60 PRO HG3 H 2.07 . 2 626 . 60 PRO HD2 H 4.17 . 2 627 . 60 PRO HD3 H 4.00 . 2 628 . 60 PRO C C 175.94 . 1 629 . 60 PRO CA C 62.44 . 1 630 . 60 PRO CB C 32.50 . 1 631 . 60 PRO CG C 26.74 . 1 632 . 60 PRO CD C 50.81 . 1 633 . 61 MET H H 8.75 . 1 634 . 61 MET HA H 3.65 . 1 635 . 61 MET HB2 H -2.81 . 1 636 . 61 MET HB3 H -0.94 . 1 637 . 61 MET HG2 H -0.54 . 1 638 . 61 MET HG3 H -3.58 . 1 639 . 61 MET HE H -3.02 . 1 640 . 61 MET C C 173.78 . 1 641 . 61 MET CA C 52.30 . 1 642 . 61 MET CB C 26.10 . 1 643 . 61 MET CG C 22.54 . 1 644 . 61 MET CE C 8.90 . 1 645 . 61 MET N N 120.91 . 1 646 . 62 PRO HA H 4.25 . 1 647 . 62 PRO HB2 H 2.25 . 2 648 . 62 PRO HB3 H 1.50 . 2 649 . 62 PRO HG2 H 1.92 . 2 650 . 62 PRO HG3 H 1.81 . 2 651 . 62 PRO HD2 H 3.03 . 2 652 . 62 PRO HD3 H 3.82 . 2 653 . 62 PRO C C 171.85 . 1 654 . 62 PRO CA C 60.79 . 1 655 . 62 PRO CB C 29.99 . 1 656 . 62 PRO CG C 26.74 . 1 657 . 62 PRO CD C 50.82 . 1 658 . 63 PRO HA H 3.15 . 1 659 . 63 PRO HB2 H 2.16 . 2 660 . 63 PRO HB3 H 1.53 . 2 661 . 63 PRO HG2 H 1.80 . 2 662 . 63 PRO HG3 H 1.66 . 2 663 . 63 PRO HD2 H 3.33 . 2 664 . 63 PRO HD3 H 3.28 . 2 665 . 63 PRO C C 175.48 . 1 666 . 63 PRO CA C 63.00 . 1 667 . 63 PRO CB C 31.82 . 1 668 . 63 PRO CG C 26.91 . 1 669 . 63 PRO CD C 49.52 . 1 670 . 64 ASN H H 6.83 . 1 671 . 64 ASN HA H 4.82 . 1 672 . 64 ASN HB2 H 2.51 . 1 673 . 64 ASN HB3 H 2.11 . 1 674 . 64 ASN HD21 H 7.43 . 2 675 . 64 ASN HD22 H 3.25 . 2 676 . 64 ASN C C 174.35 . 1 677 . 64 ASN CA C 52.23 . 1 678 . 64 ASN CB C 42.45 . 1 679 . 64 ASN N N 117.84 . 1 680 . 64 ASN ND2 N 118.66 . 1 681 . 65 ALA H H 8.87 . 1 682 . 65 ALA HA H 4.57 . 1 683 . 65 ALA HB H 1.39 . 1 684 . 65 ALA C C 175.72 . 1 685 . 65 ALA CA C 51.25 . 1 686 . 65 ALA CB C 16.14 . 1 687 . 65 ALA N N 128.60 . 1 688 . 66 VAL H H 7.63 . 1 689 . 66 VAL HA H 4.89 . 1 690 . 66 VAL HB H 2.52 . 1 691 . 66 VAL HG1 H 0.82 . 1 692 . 66 VAL HG2 H 0.69 . 1 693 . 66 VAL C C 174.90 . 1 694 . 66 VAL CA C 57.72 . 1 695 . 66 VAL CB C 34.30 . 1 696 . 66 VAL CG1 C 21.84 . 1 697 . 66 VAL CG2 C 18.96 . 1 698 . 66 VAL N N 115.10 . 1 699 . 67 SER H H 9.22 . 1 700 . 67 SER HA H 4.66 . 1 701 . 67 SER HB2 H 4.48 . 1 702 . 67 SER HB3 H 4.01 . 1 703 . 67 SER C C 175.03 . 1 704 . 67 SER CA C 56.70 . 1 705 . 67 SER CB C 65.60 . 1 706 . 67 SER N N 119.56 . 1 707 . 68 ASP H H 9.01 . 1 708 . 68 ASP HA H 4.36 . 1 709 . 68 ASP HB2 H 2.75 . 2 710 . 68 ASP C C 178.34 . 1 711 . 68 ASP CA C 58.27 . 1 712 . 68 ASP CB C 39.69 . 1 713 . 68 ASP N N 121.88 . 1 714 . 69 ASP H H 8.51 . 1 715 . 69 ASP HA H 4.47 . 1 716 . 69 ASP HB2 H 2.69 . 2 717 . 69 ASP C C 178.86 . 1 718 . 69 ASP CA C 57.26 . 1 719 . 69 ASP CB C 40.47 . 1 720 . 69 ASP N N 119.46 . 1 721 . 70 GLU H H 7.92 . 1 722 . 70 GLU HA H 3.68 . 1 723 . 70 GLU HB2 H 2.58 . 2 724 . 70 GLU HB3 H 1.75 . 2 725 . 70 GLU HG2 H 2.56 . 2 726 . 70 GLU HG3 H 2.44 . 2 727 . 70 GLU C C 178.19 . 1 728 . 70 GLU CA C 58.87 . 1 729 . 70 GLU CB C 29.78 . 1 730 . 70 GLU CG C 36.02 . 1 731 . 70 GLU N N 121.92 . 1 732 . 71 ALA H H 8.84 . 1 733 . 71 ALA HA H 4.05 . 1 734 . 71 ALA HB H 1.66 . 1 735 . 71 ALA C C 179.07 . 1 736 . 71 ALA CA C 55.90 . 1 737 . 71 ALA CB C 17.81 . 1 738 . 71 ALA N N 121.76 . 1 739 . 72 GLN H H 8.08 . 1 740 . 72 GLN HA H 4.05 . 1 741 . 72 GLN HB2 H 2.30 . 2 742 . 72 GLN HG2 H 2.61 . 2 743 . 72 GLN HG3 H 2.44 . 2 744 . 72 GLN HE21 H 7.63 . 2 745 . 72 GLN HE22 H 6.72 . 2 746 . 72 GLN C C 177.80 . 1 747 . 72 GLN CA C 59.71 . 1 748 . 72 GLN CB C 27.94 . 1 749 . 72 GLN CG C 33.92 . 1 750 . 72 GLN CD C 179.84 . 1 751 . 72 GLN N N 117.57 . 1 752 . 72 GLN NE2 N 112.10 . 1 753 . 73 THR H H 8.33 . 1 754 . 73 THR HA H 3.96 . 1 755 . 73 THR HB H 4.40 . 1 756 . 73 THR HG2 H 1.26 . 1 757 . 73 THR C C 177.49 . 1 758 . 73 THR CA C 66.90 . 1 759 . 73 THR CB C 68.45 . 1 760 . 73 THR CG2 C 21.43 . 1 761 . 73 THR N N 118.98 . 1 762 . 74 LEU N N 122.64 . 1 763 . 74 LEU HA H 4.43 . 1 764 . 74 LEU HB2 H 2.40 . 1 765 . 74 LEU HB3 H 1.77 . 1 766 . 74 LEU HG H 2.10 . 1 767 . 74 LEU HD1 H 1.27 . 2 768 . 74 LEU HD2 H 1.09 . 2 769 . 74 LEU C C 177.90 . 1 770 . 74 LEU CA C 58.52 . 1 771 . 74 LEU CB C 42.41 . 1 772 . 74 LEU CG C 27.35 . 1 773 . 74 LEU CD1 C 26.25 . 2 774 . 74 LEU CD2 C 23.44 . 2 775 . 74 LEU H H 8.70 . 1 776 . 75 ALA H H 8.78 . 1 777 . 75 ALA HA H 4.11 . 1 778 . 75 ALA HB H 1.76 . 1 779 . 75 ALA C C 178.64 . 1 780 . 75 ALA CA C 56.23 . 1 781 . 75 ALA CB C 20.10 . 1 782 . 75 ALA N N 123.14 . 1 783 . 76 LYS H H 8.38 . 1 784 . 76 LYS HA H 3.99 . 1 785 . 76 LYS HB2 H 2.07 . 2 786 . 76 LYS HG2 H 1.72 . 2 787 . 76 LYS HG3 H 1.55 . 2 788 . 76 LYS HD2 H 1.84 . 2 789 . 76 LYS HE2 H 3.09 . 2 790 . 76 LYS C C 178.99 . 1 791 . 76 LYS CA C 60.11 . 1 792 . 76 LYS CB C 32.67 . 1 793 . 76 LYS CG C 25.19 . 1 794 . 76 LYS CD C 29.46 . 1 795 . 76 LYS CE C 41.88 . 1 796 . 76 LYS N N 117.19 . 1 797 . 77 TRP H H 8.01 . 1 798 . 77 TRP HA H 4.50 . 1 799 . 77 TRP HB2 H 3.31 . 1 800 . 77 TRP HB3 H 3.66 . 1 801 . 77 TRP HD1 H 7.35 . 1 802 . 77 TRP HE1 H 10.32 . 1 803 . 77 TRP HE3 H 7.49 . 1 804 . 77 TRP HZ2 H 7.29 . 1 805 . 77 TRP HZ3 H 6.55 . 1 806 . 77 TRP HH2 H 6.88 . 1 807 . 77 TRP CA C 60.51 . 1 808 . 77 TRP CB C 28.09 . 1 809 . 77 TRP CD1 C 126.64 . 1 810 . 77 TRP CE3 C 119.92 . 1 811 . 77 TRP CZ2 C 113.44 . 1 812 . 77 TRP CZ3 C 121.61 . 1 813 . 77 TRP CH2 C 123.26 . 1 814 . 77 TRP C C 180.13 . 1 815 . 77 TRP N N 121.42 . 1 816 . 77 TRP NE1 N 131.71 . 1 817 . 78 ILE H H 8.94 . 1 818 . 78 ILE HA H 2.64 . 1 819 . 78 ILE HB H 1.90 . 1 820 . 78 ILE HG12 H 1.73 . 2 821 . 78 ILE HG13 H -0.68 . 2 822 . 78 ILE HG2 H 0.71 . 1 823 . 78 ILE HD1 H 1.14 . 1 824 . 78 ILE C C 177.13 . 1 825 . 78 ILE CA C 66.15 . 1 826 . 78 ILE CB C 37.74 . 1 827 . 78 ILE CG1 C 29.95 . 1 828 . 78 ILE CG2 C 16.54 . 1 829 . 78 ILE CD1 C 16.71 . 1 830 . 78 ILE N N 124.88 . 1 831 . 79 LEU H H 8.12 . 1 832 . 79 LEU HA H 3.97 . 1 833 . 79 LEU HB2 H 2.03 . 2 834 . 79 LEU HB3 H 1.71 . 2 835 . 79 LEU HG H 1.98 . 1 836 . 79 LEU HD1 H 1.08 . 2 837 . 79 LEU HD2 H 0.98 . 2 838 . 79 LEU C C 177.35 . 1 839 . 79 LEU CA C 57.40 . 1 840 . 79 LEU CB C 41.26 . 1 841 . 79 LEU CG C 27.22 . 1 842 . 79 LEU CD1 C 23.41 . 2 843 . 79 LEU CD2 C 25.38 . 2 844 . 79 LEU N N 116.60 . 1 845 . 80 SER H H 7.55 . 1 846 . 80 SER HA H 4.54 . 1 847 . 80 SER HB2 H 4.17 . 2 848 . 80 SER HB3 H 4.08 . 2 849 . 80 SER C C 174.53 . 1 850 . 80 SER CA C 59.20 . 1 851 . 80 SER CB C 63.80 . 1 852 . 80 SER N N 113.95 . 1 853 . 81 GLN H H 7.47 . 1 854 . 81 GLN HA H 4.03 . 1 855 . 81 GLN HB2 H 1.89 . 2 856 . 81 GLN HB3 H 1.71 . 2 857 . 81 GLN HG2 H 2.31 . 2 858 . 81 GLN HG3 H 1.33 . 2 859 . 81 GLN HE21 H 6.01 . 2 860 . 81 GLN HE22 H 5.36 . 2 861 . 81 GLN C C 174.25 . 1 862 . 81 GLN CA C 54.70 . 1 863 . 81 GLN CB C 26.20 . 1 864 . 81 GLN CG C 32.26 . 1 865 . 81 GLN CD C 177.49 . 1 866 . 81 GLN N N 121.59 . 1 867 . 81 GLN NE2 N 111.52 . 1 868 . 82 LYS H H 7.55 . 1 869 . 82 LYS HA H 4.11 . 1 870 . 82 LYS HB2 H 1.80 . 2 871 . 82 LYS HB3 H 1.71 . 2 872 . 82 LYS HG2 H 1.39 . 2 873 . 82 LYS HD2 H 1.76 . 2 874 . 82 LYS HE2 H 3.06 . 2 875 . 82 LYS CA C 57.38 . 1 876 . 82 LYS CB C 33.80 . 1 877 . 82 LYS CG C 24.41 . 1 878 . 82 LYS CD C 29.07 . 1 879 . 82 LYS CE C 42.20 . 1 880 . 82 LYS N N 125.69 . 1 stop_ save_