data_5404 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain assignments of Peptide Deformylase complexed with Actinonin ; _BMRB_accession_number 5404 _BMRB_flat_file_name bmr5404.str _Entry_type original _Submission_date 2002-06-26 _Accession_date 2002-06-26 _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 Byerly Doug W. . 2 McElroy Craig A. . 3 Foster Mark P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 847 "13C chemical shifts" 618 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4089 'Peptide Deformylase Catalytic Core' 4834 'Backbone Resonance Assignments of a Peptide Deformylase' stop_ _Original_release_date 2005-05-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mapping the surface of Escherichia coli peptide deformylase by NMR with organic solvents.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12070337 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byerly D. W. . 2 McElroy C. A. . 3 Foster M. P. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 11 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1850 _Page_last 1853 _Year 2002 _Details . loop_ _Keyword actinonin antibiotics PDF 'peptide deformylase' stop_ save_ ################################## # Molecular system description # ################################## save_system_PDF _Saveframe_category molecular_system _Mol_system_name 'E. coli Peptide Deformylase' _Abbreviation_common PDF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDF $PDF Actinonin $BB2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'removal of N-terminal formyl group from methionine' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Peptide Deformylase' _Name_variant 'residues 1-147' _Abbreviation_common PDF _Molecular_mass 16684 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; SVLQVLHIPDERLRKVAKPV EEVNAEIQRIVDDMFETMYA EEGIGLAATQVDIHQRIIVI DVSENRDERLVLINPELLEK SGETGIEEGCLSIPEQRALV PRAEKVKIRALDRDGKPFEL EADGLLAICIQHEMDHLVGK LFMDYLS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 LEU 4 GLN 5 VAL 6 LEU 7 HIS 8 ILE 9 PRO 10 ASP 11 GLU 12 ARG 13 LEU 14 ARG 15 LYS 16 VAL 17 ALA 18 LYS 19 PRO 20 VAL 21 GLU 22 GLU 23 VAL 24 ASN 25 ALA 26 GLU 27 ILE 28 GLN 29 ARG 30 ILE 31 VAL 32 ASP 33 ASP 34 MET 35 PHE 36 GLU 37 THR 38 MET 39 TYR 40 ALA 41 GLU 42 GLU 43 GLY 44 ILE 45 GLY 46 LEU 47 ALA 48 ALA 49 THR 50 GLN 51 VAL 52 ASP 53 ILE 54 HIS 55 GLN 56 ARG 57 ILE 58 ILE 59 VAL 60 ILE 61 ASP 62 VAL 63 SER 64 GLU 65 ASN 66 ARG 67 ASP 68 GLU 69 ARG 70 LEU 71 VAL 72 LEU 73 ILE 74 ASN 75 PRO 76 GLU 77 LEU 78 LEU 79 GLU 80 LYS 81 SER 82 GLY 83 GLU 84 THR 85 GLY 86 ILE 87 GLU 88 GLU 89 GLY 90 CYS 91 LEU 92 SER 93 ILE 94 PRO 95 GLU 96 GLN 97 ARG 98 ALA 99 LEU 100 VAL 101 PRO 102 ARG 103 ALA 104 GLU 105 LYS 106 VAL 107 LYS 108 ILE 109 ARG 110 ALA 111 LEU 112 ASP 113 ARG 114 ASP 115 GLY 116 LYS 117 PRO 118 PHE 119 GLU 120 LEU 121 GLU 122 ALA 123 ASP 124 GLY 125 LEU 126 LEU 127 ALA 128 ILE 129 CYS 130 ILE 131 GLN 132 HIS 133 GLU 134 MET 135 ASP 136 HIS 137 LEU 138 VAL 139 GLY 140 LYS 141 LEU 142 PHE 143 MET 144 ASP 145 TYR 146 LEU 147 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 4089 peptide_deformylase 100.00 147 99.32 100.00 2.20e-98 BMRB 6142 PDF_147 100.00 147 99.32 100.00 2.20e-98 PDB 1BS4 "Peptide Deformylase As Zn2+ Containing Form (Native) In Complex With Inhibitor Polyethylene Glycol" 100.00 168 100.00 100.00 4.21e-99 PDB 1BS5 "Peptide Deformylase As Zn2+ Containing Form" 100.00 168 100.00 100.00 4.21e-99 PDB 1BS6 "Peptide Deformylase As Ni2+ Containing Form In Complex With Tripeptide Met-Ala-Ser" 100.00 168 100.00 100.00 4.21e-99 PDB 1BS7 "Peptide Deformylase As Ni2+ Containing Form" 100.00 168 100.00 100.00 4.21e-99 PDB 1BS8 "Peptide Deformylase As Zn2+ Containing Form In Complex With Tripeptide Met-Ala-Ser" 100.00 168 100.00 100.00 4.21e-99 PDB 1BSJ "Cobalt Deformylase Inhibitor Complex From E.Coli" 100.00 168 100.00 100.00 4.21e-99 PDB 1BSK "Zinc Deformylase Inhibitor Complex From E.Coli" 100.00 168 100.00 100.00 4.21e-99 PDB 1BSZ "Peptide Deformylase As Fe2+ Containing Form (Native) In Complex With Inhibitor Polyethylene Glycol" 100.00 168 100.00 100.00 4.21e-99 PDB 1DEF "Peptide Deformylase Catalytic Core (Residues 1-147), Nmr, 9 Structures" 100.00 147 100.00 100.00 5.80e-99 PDB 1DFF "Peptide Deformylase" 100.00 164 100.00 100.00 6.21e-99 PDB 1G27 "Crystal Structure Of E.Coli Polypeptide Deformylase Complexed With The Inhibitor Bb-3497" 100.00 168 100.00 100.00 4.21e-99 PDB 1G2A "The Crystal Structure Of E.Coli Peptide Deformylase Complexed With Actinonin" 100.00 168 100.00 100.00 4.21e-99 PDB 1ICJ "Pdf Protein Is Crystallized As Ni2+ Containing Form, Cocrystallized With Inhibitor Polyethylene Glycol (Peg)" 100.00 168 100.00 100.00 4.21e-99 PDB 1LRU "Crystal Structure Of E.Coli Peptide Deformylase Complexed With Antibiotic Actinonin" 100.00 168 100.00 100.00 4.21e-99 PDB 1XEM "High Resolution Crystal Structure Of Escherichia Coli Zinc- Peptide Deformylase Bound To Formate" 100.00 168 100.00 100.00 4.21e-99 PDB 1XEN "High Resolution Crystal Structure Of Escherichia Coli Iron- Peptide Deformylase Bound To Formate" 100.00 168 100.00 100.00 4.21e-99 PDB 1XEO "High Resolution Crystals Structure Of Cobalt- Peptide Deformylase Bound To Formate" 100.00 168 100.00 100.00 4.21e-99 PDB 2AI8 "E.Coli Polypeptide Deformylase Complexed With Sb-485343" 100.00 168 100.00 100.00 4.21e-99 PDB 2DEF "Peptide Deformylase Catalytic Core (Residues 1-147), Nmr, 20 Structures" 100.00 147 99.32 100.00 2.20e-98 PDB 2KMN "Solution Structure Of Peptide Deformylase Complexed With Actinonin" 100.00 147 100.00 100.00 5.80e-99 PDB 2W3T "Chloro Complex Of The Ni-Form Of E.Coli Deformylase" 100.00 188 100.00 100.00 6.79e-99 PDB 2W3U "Formate Complex Of The Ni-Form Of E.Coli Deformylase" 100.00 188 100.00 100.00 6.79e-99 PDB 3K6L "The Structure Of E.Coli Peptide Deformylase (Pdf) In Complex With Peptidomimetic Ligand Bb2827" 100.00 169 100.00 100.00 3.78e-99 PDB 4AL2 "Peptide Deformylase (Ni-Form) With Hydrosulfide" 100.00 186 100.00 100.00 4.33e-99 PDB 4AL3 "Peptide Deformylase (Co-Form) With Mercaptoethanol" 100.00 186 99.32 99.32 1.36e-97 PDB 4AZ4 "E.Coli Deformylase With Co(Ii) And Hydrosulfide" 100.00 186 99.32 99.32 1.36e-97 DBJ BAB37575 "peptide deformylase [Escherichia coli O157:H7 str. Sakai]" 100.00 169 100.00 100.00 3.78e-99 DBJ BAE78005 "peptide deformylase [Escherichia coli str. K-12 substr. W3110]" 100.00 169 100.00 100.00 3.78e-99 DBJ BAG79085 "polypeptide deformylase [Escherichia coli SE11]" 100.00 169 100.00 100.00 3.78e-99 DBJ BAH66202 "N-formylmethionylaminoacyl-tRNA deformylase [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 169 98.64 99.32 3.04e-97 DBJ BAI27558 "peptide deformylase [Escherichia coli O26:H11 str. 11368]" 100.00 169 99.32 100.00 1.90e-98 EMBL CAA11508 "hypothetical protein [Escherichia coli]" 88.44 149 98.46 98.46 4.05e-81 EMBL CAA45206 "fms [Escherichia coli K-12]" 100.00 169 100.00 100.00 3.78e-99 EMBL CAA54367 "N-formylmethionylaminoacyl-tRNA deformylase [Escherichia coli K-12]" 100.00 169 100.00 100.00 3.78e-99 EMBL CAA54826 "deformylase [Escherichia coli]" 100.00 169 100.00 100.00 3.78e-99 EMBL CAD09179 "polypeptide deformylase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 169 97.96 99.32 4.46e-97 GB AAA58084 "N-formylmethionylaminoacyl-tRNA deformylase [Escherichia coli str. K-12 substr. MG1655]" 100.00 169 100.00 100.00 3.78e-99 GB AAC76312 "peptide deformylase [Escherichia coli str. K-12 substr. MG1655]" 100.00 169 100.00 100.00 3.78e-99 GB AAF76758 "unknown [Escherichia coli]" 88.44 150 99.23 100.00 6.94e-84 GB AAG58408 "peptide deformylase [Escherichia coli O157:H7 str. EDL933]" 100.00 169 100.00 100.00 3.78e-99 GB AAL22269 "peptide deformylase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 169 98.64 99.32 1.51e-97 PIR AB1010 "formylmethionine deformylase (EC 3.5.1.31) - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 169 97.96 99.32 4.46e-97 REF NP_289848 "peptide deformylase [Escherichia coli O157:H7 str. EDL933]" 100.00 169 100.00 100.00 3.78e-99 REF NP_312179 "peptide deformylase [Escherichia coli O157:H7 str. Sakai]" 100.00 169 100.00 100.00 3.78e-99 REF NP_417745 "peptide deformylase [Escherichia coli str. K-12 substr. MG1655]" 100.00 169 100.00 100.00 3.78e-99 REF NP_458493 "polypeptide deformylase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 169 97.96 99.32 4.46e-97 REF NP_462310 "peptide deformylase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 169 98.64 99.32 1.51e-97 SP A1AGH8 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Escherichia coli APEC O1]" 100.00 169 100.00 100.00 3.78e-99 SP A8A591 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Escherichia coli HS]" 100.00 169 100.00 100.00 3.78e-99 SP A8AQI1 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Citrobacter koseri ATCC BAA-895]" 100.00 169 97.96 99.32 8.59e-97 SP A9MN80 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Salmonella enterica subsp. arizonae serova" 100.00 169 97.96 99.32 4.46e-97 SP A9N8B1 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Salmonella enterica subsp. enterica serova" 100.00 169 98.64 99.32 1.51e-97 stop_ save_ ############# # Ligands # ############# save_BB2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common ACTINONIN _BMRB_code BB2 _PDB_code BB2 _Molecular_mass 385.498 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C5 C5 C . 0 . ? C3 C3 C . 0 . ? O4 O4 O . 0 . ? N1 N1 N . 0 . ? O2 O2 O . 0 . ? C6 C6 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? N14 N14 N . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C18 C18 C . 0 . ? C17 C17 C . 0 . ? C19 C19 C . 0 . ? O20 O20 O . 0 . ? N21 N21 N . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? O27 O27 O . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? HN1 HN1 H . 0 . ? HO2 HO2 H . 0 . ? H6 H6 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H22 H22 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H27 H27 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 C5 C3 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? DOUB C3 O4 ? ? SING C3 N1 ? ? SING N1 O2 ? ? SING N1 HN1 ? ? SING O2 HO2 ? ? SING C6 C12 ? ? SING C6 C7 ? ? SING C6 H6 ? ? DOUB C12 O13 ? ? SING C12 N14 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING N14 C15 ? ? SING N14 H14 ? ? SING C15 C16 ? ? SING C15 C19 ? ? SING C15 H15 ? ? SING C16 C18 ? ? SING C16 C17 ? ? SING C16 H16 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? DOUB C19 O20 ? ? SING C19 N21 ? ? SING N21 C22 ? ? SING N21 C23 ? ? SING C22 C25 ? ? SING C22 C26 ? ? SING C22 H22 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C24 C25 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C26 O27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING O27 H27 ? ? 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 $PDF 'E. coli' 562 Eubacteria . Escherichia coli 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 $PDF 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDF . mM 0.5 1.2 '[U-95% 13C; U-90% 15N]' TRIS 20 mM . . . NaN3 0.02 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_TOCSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_13C_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HACAHB-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB-COSY _Sample_label $sample_1 save_ save_C(CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.1 pH temperature 310 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 . . . 1.0 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PDF _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 VAL N N 121.217 . 1 2 . 2 VAL H H 7.997 . 1 3 . 2 VAL HA H 3.914 . 1 4 . 2 VAL HB H 1.862 . 1 5 . 2 VAL HG2 H 0.892 . 4 6 . 3 LEU N N 130.588 . 1 7 . 3 LEU H H 8.588 . 1 8 . 3 LEU CA C 52.721 . 1 9 . 3 LEU HA H 4.360 . 1 10 . 3 LEU CB C 41.960 . 1 11 . 3 LEU HB3 H 1.470 . 2 12 . 3 LEU HB2 H 1.421 . 2 13 . 3 LEU CG C 27.110 . 1 14 . 3 LEU HG H 1.418 . 1 15 . 3 LEU HD1 H 0.694 . 4 16 . 3 LEU HD2 H 0.694 . 4 17 . 3 LEU C C 175.285 . 1 18 . 4 GLN N N 119.381 . 1 19 . 4 GLN H H 7.987 . 1 20 . 4 GLN CA C 55.119 . 1 21 . 4 GLN HA H 4.114 . 1 22 . 4 GLN CB C 28.696 . 1 23 . 4 GLN HB3 H 1.889 . 1 24 . 4 GLN HB2 H 1.889 . 1 25 . 4 GLN CG C 33.485 . 1 26 . 4 GLN HG3 H 2.179 . 2 27 . 4 GLN HG2 H 2.247 . 2 28 . 4 GLN CD C 180.379 . 1 29 . 4 GLN NE2 N 113.057 . 1 30 . 4 GLN HE21 H 6.720 . 2 31 . 4 GLN HE22 H 7.511 . 2 32 . 4 GLN C C 175.099 . 1 33 . 5 VAL N N 127.079 . 1 34 . 5 VAL H H 7.998 . 1 35 . 5 VAL CA C 61.107 . 1 36 . 5 VAL HA H 4.113 . 1 37 . 5 VAL CB C 31.942 . 1 38 . 5 VAL HB H 1.882 . 1 39 . 5 VAL CG2 C 22.479 . 2 40 . 5 VAL HG2 H 0.619 . 4 41 . 5 VAL CG1 C 21.600 . 2 42 . 5 VAL HG1 H 0.653 . 4 43 . 5 VAL C C 176.592 . 1 44 . 6 LEU N N 127.600 . 1 45 . 6 LEU H H 8.920 . 1 46 . 6 LEU CA C 54.018 . 1 47 . 6 LEU HA H 4.183 . 1 48 . 6 LEU CB C 42.389 . 1 49 . 6 LEU HB3 H 1.607 . 2 50 . 6 LEU HB2 H 1.098 . 2 51 . 6 LEU HG H 1.617 . 1 52 . 6 LEU HD1 H 0.731 . 4 53 . 6 LEU HD2 H 0.672 . 4 54 . 6 LEU C C 176.215 . 1 55 . 7 HIS N N 117.761 . 1 56 . 7 HIS H H 8.558 . 1 57 . 7 HIS CA C 52.269 . 1 58 . 7 HIS HA H 5.616 . 1 59 . 7 HIS CB C 31.612 . 1 60 . 7 HIS HB3 H 3.199 . 2 61 . 7 HIS HB2 H 2.981 . 2 62 . 7 HIS C C 175.773 . 1 63 . 8 ILE N N 117.441 . 1 64 . 8 ILE H H 8.349 . 1 65 . 8 ILE CA C 60.257 . 1 66 . 8 ILE HA H 4.255 . 1 67 . 8 ILE CB C 37.691 . 1 68 . 8 ILE HB H 1.839 . 1 69 . 8 ILE CG1 C 25.298 . 2 70 . 8 ILE HG13 H 1.373 . 9 71 . 8 ILE HG12 H 1.607 . 9 72 . 8 ILE CD1 C 14.468 . 1 73 . 8 ILE HD1 H 0.887 . 1 74 . 8 ILE CG2 C 19.181 . 2 75 . 8 ILE HG2 H 1.018 . 4 76 . 9 PRO CA C 62.772 . 1 77 . 9 PRO HA H 4.602 . 1 78 . 9 PRO CB C 31.830 . 1 79 . 9 PRO HB3 H 2.410 . 2 80 . 9 PRO HB2 H 2.012 . 2 81 . 9 PRO CG C 24.021 . 1 82 . 9 PRO HG3 H 1.991 . 2 83 . 9 PRO HG2 H 1.798 . 2 84 . 9 PRO CD C 49.228 . 1 85 . 9 PRO HD3 H 3.549 . 2 86 . 9 PRO HD2 H 3.556 . 2 87 . 9 PRO C C 175.174 . 1 88 . 10 ASP N N 125.461 . 1 89 . 10 ASP H H 8.405 . 1 90 . 10 ASP CA C 55.921 . 1 91 . 10 ASP HA H 4.426 . 1 92 . 10 ASP CB C 42.825 . 1 93 . 10 ASP HB3 H 2.827 . 2 94 . 10 ASP HB2 H 2.366 . 2 95 . 11 GLU N N 129.727 . 1 96 . 11 GLU H H 9.105 . 1 97 . 11 GLU CA C 58.513 . 1 98 . 11 GLU HA H 4.076 . 1 99 . 11 GLU CB C 28.966 . 1 100 . 11 GLU HB3 H 2.073 . 1 101 . 11 GLU HB2 H 2.073 . 1 102 . 11 GLU CG C 35.949 . 1 103 . 11 GLU HG3 H 2.284 . 1 104 . 11 GLU HG2 H 2.284 . 1 105 . 11 GLU C C 179.312 . 1 106 . 12 ARG N N 123.198 . 1 107 . 12 ARG H H 9.352 . 1 108 . 12 ARG CA C 58.880 . 1 109 . 12 ARG HA H 3.815 . 1 110 . 12 ARG CB C 29.852 . 1 111 . 12 ARG HB3 H 1.882 . 2 112 . 12 ARG HB2 H 1.747 . 2 113 . 12 ARG CG C 27.153 . 1 114 . 12 ARG HG2 H 1.747 . 2 115 . 12 ARG CD C 42.926 . 1 116 . 12 ARG HD3 H 3.583 . 2 117 . 12 ARG HD2 H 3.232 . 2 118 . 12 ARG C C 177.239 . 1 119 . 13 LEU N N 113.884 . 1 120 . 13 LEU H H 7.199 . 1 121 . 13 LEU CA C 55.382 . 1 122 . 13 LEU HA H 4.009 . 1 123 . 13 LEU CB C 42.991 . 1 124 . 13 LEU HB3 H 1.899 . 2 125 . 13 LEU HB2 H 1.470 . 2 126 . 13 LEU CG C 27.042 . 1 127 . 13 LEU HG H 1.452 . 1 128 . 13 LEU CD1 C 22.971 . 2 129 . 13 LEU HD1 H 0.849 . 4 130 . 13 LEU HD2 H 0.957 . 4 131 . 13 LEU C C 176.297 . 1 132 . 14 ARG N N 114.754 . 1 133 . 14 ARG H H 7.330 . 1 134 . 14 ARG CA C 53.302 . 1 135 . 14 ARG HA H 4.519 . 1 136 . 14 ARG CB C 30.329 . 1 137 . 14 ARG HB3 H 2.122 . 2 138 . 14 ARG HB2 H 1.848 . 2 139 . 14 ARG CG C 25.916 . 1 140 . 14 ARG HG3 H 1.455 . 2 141 . 14 ARG HG2 H 1.922 . 2 142 . 14 ARG CD C 43.200 . 1 143 . 14 ARG HD3 H 3.086 . 2 144 . 14 ARG HD2 H 2.965 . 2 145 . 14 ARG C C 175.919 . 1 146 . 15 LYS N N 121.869 . 1 147 . 15 LYS H H 6.762 . 1 148 . 15 LYS CA C 56.704 . 1 149 . 15 LYS HA H 3.923 . 1 150 . 15 LYS CB C 32.314 . 1 151 . 15 LYS HB3 H 1.453 . 2 152 . 15 LYS HB2 H 1.333 . 2 153 . 15 LYS CG C 25.327 . 1 154 . 15 LYS HG3 H 1.303 . 2 155 . 15 LYS HG2 H 1.102 . 2 156 . 15 LYS CD C 28.147 . 1 157 . 15 LYS HD3 H 1.188 . 2 158 . 15 LYS HD2 H 0.902 . 2 159 . 15 LYS CE C 41.401 . 1 160 . 15 LYS HE3 H 2.517 . 1 161 . 15 LYS HE2 H 2.517 . 1 162 . 15 LYS C C 175.225 . 1 163 . 16 VAL N N 122.030 . 1 164 . 16 VAL H H 7.844 . 1 165 . 16 VAL CA C 61.592 . 1 166 . 16 VAL HA H 3.887 . 1 167 . 16 VAL CB C 31.140 . 1 168 . 16 VAL HB H 1.890 . 1 169 . 16 VAL CG2 C 21.774 . 2 170 . 16 VAL HG2 H 0.991 . 4 171 . 16 VAL CG1 C 21.725 . 2 172 . 16 VAL HG1 H 0.828 . 4 173 . 16 VAL C C 176.629 . 1 174 . 17 ALA N N 132.129 . 1 175 . 17 ALA H H 8.304 . 1 176 . 17 ALA CA C 52.492 . 1 177 . 17 ALA HA H 3.997 . 1 178 . 17 ALA CB C 20.114 . 1 179 . 17 ALA HB H 1.309 . 1 180 . 17 ALA C C 178.206 . 1 181 . 18 LYS N N 123.523 . 1 182 . 18 LYS H H 8.004 . 1 183 . 18 LYS CA C 53.576 . 1 184 . 18 LYS HA H 4.787 . 1 185 . 18 LYS CB C 32.235 . 1 186 . 18 LYS HB3 H 2.003 . 2 187 . 18 LYS HB2 H 1.896 . 2 188 . 18 LYS CG C 24.206 . 1 189 . 18 LYS HG3 H 1.720 . 1 190 . 18 LYS HG2 H 1.720 . 1 191 . 18 LYS CD C 24.159 . 1 192 . 18 LYS HD3 H 1.652 . 1 193 . 18 LYS HD2 H 1.652 . 1 194 . 18 LYS HE3 H 3.008 . 1 195 . 18 LYS HE2 H 3.008 . 1 196 . 19 PRO CA C 62.699 . 1 197 . 19 PRO HA H 4.293 . 1 198 . 19 PRO CB C 30.837 . 1 199 . 19 PRO HB3 H 2.112 . 2 200 . 19 PRO HB2 H 1.737 . 2 201 . 19 PRO CG C 27.430 . 1 202 . 19 PRO HG3 H 2.115 . 2 203 . 19 PRO HG2 H 1.892 . 2 204 . 19 PRO CD C 50.247 . 1 205 . 19 PRO HD3 H 3.856 . 2 206 . 19 PRO HD2 H 3.660 . 2 207 . 19 PRO C C 176.484 . 1 208 . 20 VAL N N 126.670 . 1 209 . 20 VAL H H 10.142 . 1 210 . 20 VAL CA C 62.492 . 1 211 . 20 VAL HA H 3.962 . 1 212 . 20 VAL CB C 31.573 . 1 213 . 20 VAL HB H 1.747 . 1 214 . 20 VAL CG2 C 22.292 . 2 215 . 20 VAL HG2 H 0.725 . 4 216 . 20 VAL CG1 C 23.016 . 2 217 . 20 VAL HG1 H 0.963 . 4 218 . 20 VAL C C 177.672 . 1 219 . 21 GLU N N 129.997 . 1 220 . 21 GLU H H 8.969 . 1 221 . 21 GLU CA C 58.580 . 1 222 . 21 GLU HA H 4.072 . 1 223 . 21 GLU CB C 29.974 . 1 224 . 21 GLU HB3 H 2.017 . 2 225 . 21 GLU HB2 H 1.966 . 2 226 . 21 GLU CG C 36.081 . 1 227 . 21 GLU C C 175.660 . 1 228 . 22 GLU N N 116.502 . 1 229 . 22 GLU H H 7.104 . 1 230 . 22 GLU CA C 55.000 . 1 231 . 22 GLU HA H 4.364 . 1 232 . 22 GLU CB C 32.426 . 1 233 . 22 GLU HB3 H 1.903 . 2 234 . 22 GLU HB2 H 1.887 . 2 235 . 22 GLU CG C 35.857 . 1 236 . 22 GLU HG3 H 2.052 . 2 237 . 22 GLU HG2 H 1.897 . 2 238 . 22 GLU C C 174.693 . 1 239 . 23 VAL N N 127.059 . 1 240 . 23 VAL H H 9.080 . 1 241 . 23 VAL CA C 63.641 . 1 242 . 23 VAL HA H 3.574 . 1 243 . 23 VAL CB C 29.410 . 1 244 . 23 VAL HB H 1.956 . 1 245 . 23 VAL CG2 C 21.966 . 2 246 . 23 VAL HG2 H 0.796 . 4 247 . 23 VAL CG1 C 21.340 . 2 248 . 23 VAL HG1 H 0.796 . 4 249 . 23 VAL C C 173.389 . 1 250 . 24 ASN N N 126.117 . 1 251 . 24 ASN H H 6.750 . 1 252 . 24 ASN CA C 50.247 . 1 253 . 24 ASN HA H 4.844 . 1 254 . 24 ASN CB C 39.512 . 1 255 . 24 ASN HB3 H 3.363 . 2 256 . 24 ASN HB2 H 2.773 . 2 257 . 24 ASN CG C 175.962 . 1 258 . 24 ASN ND2 N 111.502 . 1 259 . 24 ASN HD21 H 6.774 . 2 260 . 24 ASN HD22 H 7.656 . 2 261 . 24 ASN C C 178.178 . 1 262 . 25 ALA N N 121.211 . 1 263 . 25 ALA H H 7.657 . 1 264 . 25 ALA CA C 55.219 . 1 265 . 25 ALA HA H 4.168 . 1 266 . 25 ALA CB C 17.700 . 1 267 . 25 ALA HB H 1.454 . 1 268 . 25 ALA C C 179.967 . 1 269 . 26 GLU N N 120.006 . 1 270 . 26 GLU H H 7.799 . 1 271 . 26 GLU CA C 58.743 . 1 272 . 26 GLU HA H 4.156 . 1 273 . 26 GLU CB C 28.257 . 1 274 . 26 GLU HB3 H 2.015 . 1 275 . 26 GLU HB2 H 2.015 . 1 276 . 26 GLU CG C 35.784 . 1 277 . 26 GLU HG3 H 2.260 . 1 278 . 26 GLU HG2 H 2.260 . 1 279 . 26 GLU C C 178.618 . 1 280 . 27 ILE N N 119.589 . 1 281 . 27 ILE H H 7.660 . 1 282 . 27 ILE CA C 61.046 . 1 283 . 27 ILE HA H 3.831 . 1 284 . 27 ILE CB C 34.871 . 1 285 . 27 ILE HB H 2.322 . 1 286 . 27 ILE HG13 H 1.648 . 9 287 . 27 ILE HG12 H 2.000 . 9 288 . 27 ILE CD1 C 8.255 . 1 289 . 27 ILE HD1 H 0.744 . 1 290 . 27 ILE CG2 C 17.922 . 2 291 . 27 ILE HG2 H 0.856 . 4 292 . 27 ILE C C 177.899 . 1 293 . 28 GLN N N 118.567 . 1 294 . 28 GLN H H 8.099 . 1 295 . 28 GLN CA C 59.460 . 1 296 . 28 GLN HA H 3.714 . 1 297 . 28 GLN CB C 26.657 . 1 298 . 28 GLN HB3 H 2.217 . 2 299 . 28 GLN HB2 H 1.894 . 2 300 . 28 GLN CG C 33.602 . 1 301 . 28 GLN HG3 H 2.353 . 2 302 . 28 GLN HG2 H 2.529 . 2 303 . 28 GLN CD C 179.422 . 1 304 . 28 GLN NE2 N 112.037 . 1 305 . 28 GLN HE21 H 7.567 . 2 306 . 28 GLN HE22 H 6.753 . 2 307 . 28 GLN C C 176.958 . 1 308 . 29 ARG N N 120.073 . 1 309 . 29 ARG H H 7.665 . 1 310 . 29 ARG CA C 58.789 . 1 311 . 29 ARG HA H 4.089 . 1 312 . 29 ARG CB C 28.798 . 1 313 . 29 ARG HB3 H 1.909 . 2 314 . 29 ARG HB2 H 2.057 . 2 315 . 29 ARG CG C 26.567 . 1 316 . 29 ARG HG3 H 1.690 . 1 317 . 29 ARG HG2 H 1.690 . 1 318 . 29 ARG CD C 43.105 . 1 319 . 29 ARG HD3 H 3.214 . 1 320 . 29 ARG HD2 H 3.214 . 1 321 . 29 ARG C C 178.568 . 1 322 . 30 ILE N N 121.233 . 1 323 . 30 ILE H H 7.665 . 1 324 . 30 ILE CA C 65.723 . 1 325 . 30 ILE HA H 3.581 . 1 326 . 30 ILE CB C 38.034 . 1 327 . 30 ILE HB H 2.003 . 1 328 . 30 ILE CG1 C 28.828 . 2 329 . 30 ILE HG13 H 0.950 . 9 330 . 30 ILE HG12 H 1.845 . 9 331 . 30 ILE CD1 C 13.657 . 1 332 . 30 ILE HD1 H 0.789 . 1 333 . 30 ILE CG2 C 17.723 . 2 334 . 30 ILE HG2 H 0.735 . 4 335 . 30 ILE C C 177.887 . 1 336 . 31 VAL N N 120.317 . 1 337 . 31 VAL H H 8.231 . 1 338 . 31 VAL CA C 66.333 . 1 339 . 31 VAL HA H 3.302 . 1 340 . 31 VAL CB C 31.152 . 1 341 . 31 VAL HB H 2.402 . 1 342 . 31 VAL CG2 C 23.677 . 2 343 . 31 VAL HG2 H 0.931 . 4 344 . 31 VAL CG1 C 22.636 . 2 345 . 31 VAL HG1 H 1.063 . 4 346 . 31 VAL C C 173.088 . 1 347 . 32 ASP N N 121.195 . 1 348 . 32 ASP H H 8.050 . 1 349 . 32 ASP CA C 57.860 . 1 350 . 32 ASP HA H 4.653 . 1 351 . 32 ASP CB C 39.155 . 1 352 . 32 ASP HB3 H 2.895 . 2 353 . 32 ASP HB2 H 2.844 . 2 354 . 32 ASP C C 179.997 . 1 355 . 33 ASP N N 124.602 . 1 356 . 33 ASP H H 8.721 . 1 357 . 33 ASP CA C 56.575 . 1 358 . 33 ASP HA H 4.928 . 1 359 . 33 ASP CB C 39.713 . 1 360 . 33 ASP HB3 H 2.841 . 2 361 . 33 ASP HB2 H 2.570 . 2 362 . 33 ASP C C 180.701 . 1 363 . 34 MET N N 125.758 . 1 364 . 34 MET H H 9.290 . 1 365 . 34 MET CA C 60.383 . 1 366 . 34 MET HA H 3.518 . 1 367 . 34 MET CB C 32.255 . 1 368 . 34 MET HB3 H 2.157 . 2 369 . 34 MET HB2 H 1.811 . 2 370 . 34 MET CG C 32.277 . 1 371 . 34 MET HG3 H 2.677 . 2 372 . 34 MET HG2 H 1.862 . 2 373 . 34 MET CE C 15.963 . 1 374 . 34 MET HE H 1.640 . 1 375 . 34 MET C C 177.925 . 1 376 . 35 PHE N N 119.572 . 1 377 . 35 PHE H H 8.545 . 1 378 . 35 PHE CA C 63.900 . 1 379 . 35 PHE HA H 3.845 . 1 380 . 35 PHE CB C 38.413 . 1 381 . 35 PHE HB3 H 3.113 . 2 382 . 35 PHE HB2 H 3.099 . 2 383 . 35 PHE HD1 H 7.054 . 2 384 . 35 PHE HD2 H 7.080 . 2 385 . 35 PHE C C 176.943 . 1 386 . 36 GLU N N 117.930 . 1 387 . 36 GLU H H 7.986 . 1 388 . 36 GLU CA C 59.913 . 1 389 . 36 GLU HA H 4.017 . 1 390 . 36 GLU CB C 29.909 . 1 391 . 36 GLU HB3 H 2.161 . 2 392 . 36 GLU HB2 H 2.075 . 2 393 . 36 GLU CG C 36.615 . 1 394 . 36 GLU HG3 H 2.486 . 2 395 . 36 GLU HG2 H 2.490 . 2 396 . 36 GLU C C 179.913 . 1 397 . 37 THR N N 116.867 . 1 398 . 37 THR H H 8.256 . 1 399 . 37 THR CA C 66.863 . 1 400 . 37 THR HA H 3.828 . 1 401 . 37 THR CB C 68.744 . 1 402 . 37 THR HB H 4.115 . 1 403 . 37 THR CG2 C 21.122 . 1 404 . 37 THR HG2 H 1.047 . 1 405 . 37 THR HG1 H 5.450 . 1 406 . 37 THR C C 174.031 . 1 407 . 38 MET N N 123.069 . 1 408 . 38 MET H H 8.546 . 1 409 . 38 MET CA C 59.717 . 1 410 . 38 MET HA H 3.292 . 1 411 . 38 MET CB C 33.023 . 1 412 . 38 MET HB3 H 1.871 . 2 413 . 38 MET HB2 H 1.626 . 2 414 . 38 MET CG C 29.909 . 1 415 . 38 MET HG2 H 1.832 . 2 416 . 38 MET HG3 H 1.599 . 2 417 . 38 MET HE H 1.427 . 1 418 . 38 MET C C 178.356 . 1 419 . 39 TYR N N 115.834 . 1 420 . 39 TYR H H 8.545 . 1 421 . 39 TYR CA C 60.023 . 1 422 . 39 TYR HA H 4.613 . 1 423 . 39 TYR CB C 37.081 . 1 424 . 39 TYR HB3 H 3.176 . 2 425 . 39 TYR HB2 H 2.875 . 2 426 . 39 TYR HD1 H 7.149 . 2 427 . 39 TYR HD2 H 7.159 . 2 428 . 39 TYR C C 180.470 . 1 429 . 40 ALA N N 124.311 . 1 430 . 40 ALA H H 8.073 . 1 431 . 40 ALA CA C 55.321 . 1 432 . 40 ALA HA H 4.213 . 1 433 . 40 ALA CB C 17.808 . 1 434 . 40 ALA HB H 1.643 . 1 435 . 40 ALA C C 179.855 . 1 436 . 41 GLU N N 115.942 . 1 437 . 41 GLU H H 7.843 . 1 438 . 41 GLU CA C 56.341 . 1 439 . 41 GLU HA H 4.173 . 1 440 . 41 GLU CB C 29.949 . 1 441 . 41 GLU HB3 H 2.617 . 2 442 . 41 GLU HB2 H 1.742 . 2 443 . 41 GLU CG C 35.838 . 1 444 . 41 GLU HG3 H 2.152 . 2 445 . 41 GLU HG2 H 2.302 . 2 446 . 41 GLU C C 174.465 . 1 447 . 42 GLU N N 113.804 . 1 448 . 42 GLU H H 7.752 . 1 449 . 42 GLU CA C 57.143 . 1 450 . 42 GLU HA H 3.939 . 1 451 . 42 GLU CB C 26.201 . 1 452 . 42 GLU HB3 H 2.315 . 2 453 . 42 GLU HB2 H 2.243 . 2 454 . 42 GLU CG C 36.507 . 1 455 . 42 GLU HG3 H 2.204 . 2 456 . 42 GLU HG2 H 2.207 . 2 457 . 42 GLU C C 175.768 . 1 458 . 43 GLY N N 103.990 . 1 459 . 43 GLY H H 8.116 . 1 460 . 43 GLY CA C 43.559 . 1 461 . 43 GLY HA3 H 4.871 . 2 462 . 43 GLY HA2 H 3.226 . 2 463 . 43 GLY C C 173.747 . 1 464 . 44 ILE N N 109.450 . 1 465 . 44 ILE H H 8.425 . 1 466 . 44 ILE CA C 60.853 . 1 467 . 44 ILE HA H 4.717 . 1 468 . 44 ILE CB C 37.898 . 1 469 . 44 ILE HB H 2.358 . 1 470 . 44 ILE CG1 C 25.298 . 2 471 . 44 ILE HG13 H 1.382 . 9 472 . 44 ILE HG12 H 1.382 . 9 473 . 44 ILE CD1 C 14.267 . 1 474 . 44 ILE HD1 H 0.818 . 1 475 . 44 ILE CG2 C 16.928 . 2 476 . 44 ILE HG2 H 0.967 . 4 477 . 44 ILE C C 174.343 . 1 478 . 45 GLY N N 107.927 . 1 479 . 45 GLY H H 7.094 . 1 480 . 45 GLY CA C 45.947 . 1 481 . 45 GLY HA3 H 4.734 . 2 482 . 45 GLY HA2 H 3.483 . 2 483 . 45 GLY C C 178.273 . 1 484 . 46 LEU N N 118.899 . 1 485 . 46 LEU H H 8.619 . 1 486 . 46 LEU CA C 54.921 . 1 487 . 46 LEU HA H 4.378 . 1 488 . 46 LEU CB C 46.773 . 1 489 . 46 LEU HB3 H 1.210 . 2 490 . 46 LEU HB2 H 0.958 . 2 491 . 46 LEU CG C 27.043 . 1 492 . 46 LEU HG H 1.369 . 1 493 . 46 LEU CD1 C 27.042 . 2 494 . 46 LEU HD1 H 0.548 . 4 495 . 46 LEU CD2 C 25.289 . 2 496 . 46 LEU HD2 H 0.803 . 4 497 . 46 LEU C C 173.195 . 1 498 . 47 ALA N N 127.667 . 1 499 . 47 ALA H H 8.867 . 1 500 . 47 ALA CA C 49.050 . 1 501 . 47 ALA HA H 5.116 . 1 502 . 47 ALA CB C 21.378 . 1 503 . 47 ALA HB H 1.615 . 1 504 . 47 ALA C C 179.215 . 1 505 . 48 ALA N N 127.564 . 1 506 . 48 ALA H H 8.485 . 1 507 . 48 ALA CA C 55.879 . 1 508 . 48 ALA HA H 3.890 . 1 509 . 48 ALA CB C 18.322 . 1 510 . 48 ALA HB H 1.716 . 1 511 . 48 ALA C C 178.754 . 1 512 . 49 THR N N 113.722 . 1 513 . 49 THR H H 6.986 . 1 514 . 49 THR CA C 66.741 . 1 515 . 49 THR HA H 3.252 . 1 516 . 49 THR CB C 71.846 . 1 517 . 49 THR HB H 3.251 . 1 518 . 49 THR CG2 C 21.491 . 1 519 . 49 THR HG2 H 1.614 . 1 520 . 49 THR HG1 H 6.570 . 1 521 . 49 THR C C 176.373 . 1 522 . 50 GLN N N 111.799 . 1 523 . 50 GLN H H 7.383 . 1 524 . 50 GLN CA C 58.020 . 1 525 . 50 GLN HA H 3.726 . 1 526 . 50 GLN CB C 32.228 . 1 527 . 50 GLN HB3 H 2.297 . 2 528 . 50 GLN HB2 H 1.895 . 2 529 . 50 GLN CG C 36.249 . 1 530 . 50 GLN HG3 H 1.864 . 2 531 . 50 GLN HG2 H 1.299 . 2 532 . 50 GLN CD C 176.368 . 1 533 . 50 GLN NE2 N 104.023 . 1 534 . 50 GLN HE21 H 5.812 . 2 535 . 50 GLN HE22 H 6.726 . 2 536 . 50 GLN C C 175.931 . 1 537 . 51 VAL N N 109.174 . 1 538 . 51 VAL H H 7.753 . 1 539 . 51 VAL CA C 58.426 . 1 540 . 51 VAL HA H 4.940 . 1 541 . 51 VAL CB C 29.488 . 1 542 . 51 VAL HB H 2.429 . 1 543 . 51 VAL CG2 C 22.975 . 2 544 . 51 VAL HG2 H 0.592 . 4 545 . 51 VAL CG1 C 19.541 . 2 546 . 51 VAL HG1 H 0.748 . 4 547 . 51 VAL C C 175.204 . 1 548 . 52 ASP N N 118.875 . 1 549 . 52 ASP H H 7.753 . 1 550 . 52 ASP CA C 54.250 . 1 551 . 52 ASP HA H 4.019 . 1 552 . 52 ASP CB C 40.649 . 1 553 . 52 ASP HB3 H 3.326 . 2 554 . 52 ASP HB2 H 2.024 . 2 555 . 52 ASP C C 173.623 . 1 556 . 53 ILE N N 119.726 . 1 557 . 53 ILE H H 7.080 . 1 558 . 53 ILE CA C 59.703 . 1 559 . 53 ILE HA H 3.892 . 1 560 . 53 ILE CB C 38.108 . 1 561 . 53 ILE HB H 1.518 . 1 562 . 53 ILE CG1 C 25.853 . 2 563 . 53 ILE HG13 H 1.378 . 9 564 . 53 ILE HG12 H 0.839 . 9 565 . 53 ILE CD1 C 13.608 . 1 566 . 53 ILE HD1 H 0.738 . 1 567 . 53 ILE CG2 C 15.958 . 2 568 . 53 ILE HG2 H 0.687 . 4 569 . 53 ILE C C 174.622 . 1 570 . 54 HIS N N 128.385 . 1 571 . 54 HIS H H 8.071 . 1 572 . 54 HIS CA C 54.988 . 1 573 . 54 HIS HA H 4.558 . 1 574 . 54 HIS CB C 28.284 . 1 575 . 54 HIS HB3 H 2.937 . 2 576 . 54 HIS HB2 H 2.789 . 2 577 . 54 HIS HD2 H 6.781 . 2 578 . 54 HIS C C 177.837 . 1 579 . 55 GLN N N 121.144 . 1 580 . 55 GLN H H 7.999 . 1 581 . 55 GLN CA C 53.450 . 1 582 . 55 GLN HA H 5.761 . 1 583 . 55 GLN CB C 34.703 . 1 584 . 55 GLN HB3 H 2.073 . 2 585 . 55 GLN HB2 H 1.310 . 2 586 . 55 GLN CD C 177.929 . 1 587 . 55 GLN NE2 N 109.110 . 1 588 . 55 GLN HE21 H 6.413 . 2 589 . 55 GLN HE22 H 6.802 . 2 590 . 55 GLN C C 173.705 . 1 591 . 56 ARG N N 119.189 . 1 592 . 56 ARG H H 7.710 . 1 593 . 56 ARG CA C 57.091 . 1 594 . 56 ARG HA H 4.256 . 1 595 . 56 ARG CB C 28.472 . 1 596 . 56 ARG HB3 H 1.756 . 2 597 . 56 ARG HB2 H 2.349 . 2 598 . 56 ARG CG C 27.912 . 1 599 . 56 ARG HG2 H 1.468 . 2 600 . 56 ARG CD C 42.638 . 1 601 . 56 ARG HD3 H 3.296 . 2 602 . 56 ARG HD2 H 2.765 . 2 603 . 56 ARG C C 172.165 . 1 604 . 57 ILE N N 126.984 . 1 605 . 57 ILE H H 7.976 . 1 606 . 57 ILE CA C 60.789 . 1 607 . 57 ILE HA H 4.495 . 1 608 . 57 ILE CB C 42.039 . 1 609 . 57 ILE HB H 1.405 . 1 610 . 57 ILE CG1 C 27.079 . 2 611 . 57 ILE HG13 H 1.195 . 9 612 . 57 ILE HG12 H 1.195 . 9 613 . 57 ILE CD1 C 17.736 . 1 614 . 57 ILE HD1 H 0.669 . 1 615 . 57 ILE CG2 C 17.741 . 2 616 . 57 ILE HG2 H 0.671 . 4 617 . 57 ILE C C 173.823 . 1 618 . 58 ILE N N 128.838 . 1 619 . 58 ILE H H 8.613 . 1 620 . 58 ILE CA C 59.095 . 1 621 . 58 ILE HA H 4.827 . 1 622 . 58 ILE CB C 43.037 . 1 623 . 58 ILE HB H 1.759 . 1 624 . 58 ILE CG1 C 27.716 . 2 625 . 58 ILE HG13 H 1.130 . 9 626 . 58 ILE HG12 H 1.780 . 9 627 . 58 ILE CD1 C 18.336 . 1 628 . 58 ILE HD1 H 0.786 . 1 629 . 58 ILE CG2 C 22.011 . 2 630 . 58 ILE HG2 H 0.655 . 4 631 . 58 ILE C C 173.933 . 1 632 . 59 VAL N N 119.164 . 1 633 . 59 VAL H H 8.384 . 1 634 . 59 VAL CA C 58.466 . 1 635 . 59 VAL HA H 4.984 . 1 636 . 59 VAL CB C 32.186 . 1 637 . 59 VAL HB H 0.800 . 1 638 . 59 VAL CG2 C 22.251 . 2 639 . 59 VAL HG2 H 0.374 . 4 640 . 59 VAL CG1 C 19.211 . 2 641 . 59 VAL HG1 H 0.235 . 4 642 . 59 VAL C C 173.437 . 1 643 . 60 ILE N N 122.437 . 1 644 . 60 ILE H H 8.729 . 1 645 . 60 ILE CA C 59.870 . 1 646 . 60 ILE HA H 4.630 . 1 647 . 60 ILE CB C 45.309 . 1 648 . 60 ILE HB H 1.517 . 1 649 . 60 ILE CG1 C 28.790 . 2 650 . 60 ILE HG13 H 1.230 . 9 651 . 60 ILE HG12 H 1.529 . 9 652 . 60 ILE CD1 C 15.955 . 1 653 . 60 ILE HD1 H 0.694 . 1 654 . 60 ILE CG2 C 17.682 . 2 655 . 60 ILE HG2 H 1.098 . 4 656 . 60 ILE C C 175.098 . 1 657 . 61 ASP N N 122.482 . 1 658 . 61 ASP H H 8.266 . 1 659 . 61 ASP CA C 55.135 . 1 660 . 61 ASP HA H 4.892 . 1 661 . 61 ASP CB C 41.531 . 1 662 . 61 ASP HB3 H 2.992 . 2 663 . 61 ASP HB2 H 2.832 . 2 664 . 61 ASP C C 176.861 . 1 665 . 62 VAL N N 118.904 . 1 666 . 62 VAL H H 9.080 . 1 667 . 62 VAL CA C 60.233 . 1 668 . 62 VAL HA H 4.584 . 1 669 . 62 VAL CB C 30.970 . 1 670 . 62 VAL HB H 2.549 . 1 671 . 62 VAL CG2 C 22.394 . 2 672 . 62 VAL HG2 H 0.975 . 4 673 . 62 VAL CG1 C 19.214 . 2 674 . 62 VAL HG1 H 0.924 . 4 675 . 62 VAL C C 176.897 . 1 676 . 63 SER N N 123.025 . 1 677 . 63 SER H H 9.111 . 1 678 . 63 SER CA C 58.445 . 1 679 . 63 SER HA H 4.289 . 1 680 . 63 SER CB C 64.548 . 1 681 . 63 SER HB3 H 4.189 . 2 682 . 63 SER HB2 H 4.060 . 2 683 . 63 SER C C 175.931 . 1 684 . 64 GLU N N 123.185 . 1 685 . 64 GLU H H 8.784 . 1 686 . 64 GLU CA C 58.503 . 1 687 . 64 GLU HA H 4.124 . 1 688 . 64 GLU CB C 29.433 . 1 689 . 64 GLU HB3 H 1.979 . 1 690 . 64 GLU HB2 H 1.979 . 1 691 . 64 GLU CG C 35.861 . 1 692 . 64 GLU HG3 H 2.264 . 1 693 . 64 GLU HG2 H 2.264 . 1 694 . 64 GLU C C 177.999 . 1 695 . 65 ASN N N 114.900 . 1 696 . 65 ASN H H 8.393 . 1 697 . 65 ASN CA C 52.577 . 1 698 . 65 ASN HA H 4.679 . 1 699 . 65 ASN CB C 38.052 . 1 700 . 65 ASN HB3 H 2.766 . 2 701 . 65 ASN HB2 H 2.664 . 2 702 . 65 ASN CG C 177.304 . 1 703 . 65 ASN ND2 N 113.272 . 1 704 . 65 ASN HD21 H 6.752 . 2 705 . 65 ASN HD22 H 7.589 . 2 706 . 65 ASN C C 174.155 . 1 707 . 66 ARG N N 117.250 . 1 708 . 66 ARG H H 7.806 . 1 709 . 66 ARG CA C 55.532 . 1 710 . 66 ARG HA H 4.162 . 1 711 . 66 ARG CB C 25.025 . 1 712 . 66 ARG HB3 H 1.858 . 2 713 . 66 ARG HB2 H 1.530 . 2 714 . 66 ARG CG C 26.460 . 1 715 . 66 ARG HG3 H 2.902 . 1 716 . 66 ARG HG2 H 2.902 . 1 717 . 66 ARG CD C 43.027 . 1 718 . 66 ARG HD3 H 2.900 . 1 719 . 66 ARG HD2 H 2.900 . 1 720 . 66 ARG C C 175.217 . 1 721 . 67 ASP N N 117.370 . 1 722 . 67 ASP H H 8.072 . 1 723 . 67 ASP CA C 51.993 . 1 724 . 67 ASP HA H 4.598 . 1 725 . 67 ASP CB C 41.221 . 1 726 . 67 ASP HB3 H 2.716 . 2 727 . 67 ASP HB2 H 2.260 . 2 728 . 67 ASP C C 173.676 . 1 729 . 68 GLU N N 124.677 . 1 730 . 68 GLU H H 8.075 . 1 731 . 68 GLU CA C 54.582 . 1 732 . 68 GLU HA H 4.532 . 1 733 . 68 GLU CB C 30.390 . 1 734 . 68 GLU HB3 H 2.067 . 2 735 . 68 GLU HB2 H 1.791 . 2 736 . 68 GLU CG C 35.851 . 1 737 . 68 GLU HG3 H 2.228 . 1 738 . 68 GLU HG2 H 2.228 . 1 739 . 68 GLU C C 173.722 . 1 740 . 69 ARG N N 121.303 . 1 741 . 69 ARG H H 7.658 . 1 742 . 69 ARG CA C 56.888 . 1 743 . 69 ARG HA H 4.286 . 1 744 . 69 ARG CB C 30.617 . 1 745 . 69 ARG HB3 H 1.483 . 2 746 . 69 ARG HB2 H 1.317 . 2 747 . 69 ARG CG C 27.010 . 1 748 . 69 ARG HG3 H 1.094 . 2 749 . 69 ARG HG2 H 1.294 . 2 750 . 69 ARG CD C 42.742 . 1 751 . 69 ARG HD3 H 2.249 . 2 752 . 69 ARG HD2 H 2.047 . 2 753 . 69 ARG C C 176.591 . 1 754 . 70 LEU N N 127.758 . 1 755 . 70 LEU H H 9.429 . 1 756 . 70 LEU CA C 54.431 . 1 757 . 70 LEU HA H 4.597 . 1 758 . 70 LEU CB C 44.717 . 1 759 . 70 LEU HB3 H 1.501 . 2 760 . 70 LEU HB2 H 1.520 . 2 761 . 70 LEU CG C 27.090 . 1 762 . 70 LEU C C 176.180 . 1 763 . 71 VAL N N 125.179 . 1 764 . 71 VAL H H 8.073 . 1 765 . 71 VAL CA C 60.969 . 1 766 . 71 VAL HA H 4.551 . 1 767 . 71 VAL CB C 34.261 . 1 768 . 71 VAL HB H 2.086 . 1 769 . 71 VAL CG2 C 23.691 . 2 770 . 71 VAL HG2 H 1.252 . 4 771 . 71 VAL CG1 C 20.779 . 2 772 . 71 VAL HG1 H 0.904 . 4 773 . 71 VAL C C 174.211 . 1 774 . 72 LEU N N 124.851 . 1 775 . 72 LEU H H 8.871 . 1 776 . 72 LEU CA C 52.964 . 1 777 . 72 LEU HA H 4.777 . 1 778 . 72 LEU CB C 43.538 . 1 779 . 72 LEU HB3 H 1.831 . 2 780 . 72 LEU HB2 H 0.932 . 2 781 . 72 LEU CD1 C 25.298 . 1 782 . 72 LEU HD1 H 0.819 . 4 783 . 72 LEU CD2 C 25.298 . 1 784 . 72 LEU HD2 H 0.819 . 4 785 . 72 LEU C C 174.318 . 1 786 . 73 ILE N N 125.534 . 1 787 . 73 ILE H H 9.104 . 1 788 . 73 ILE CA C 59.384 . 1 789 . 73 ILE HA H 4.737 . 1 790 . 73 ILE CB C 37.816 . 1 791 . 73 ILE HB H 1.759 . 1 792 . 73 ILE CG1 C 29.246 . 2 793 . 73 ILE HG13 H 1.480 . 9 794 . 73 ILE HG12 H 0.952 . 9 795 . 73 ILE CD1 C 13.667 . 1 796 . 73 ILE HD1 H 0.674 . 1 797 . 73 ILE CG2 C 17.126 . 2 798 . 73 ILE HG2 H 0.662 . 4 799 . 73 ILE C C 175.032 . 1 800 . 74 ASN N N 122.519 . 1 801 . 74 ASN H H 9.243 . 1 802 . 74 ASN CA C 54.031 . 1 803 . 74 ASN HA H 4.300 . 1 804 . 74 ASN CB C 36.257 . 1 805 . 74 ASN HB3 H 3.046 . 1 806 . 74 ASN HB2 H 3.046 . 1 807 . 74 ASN CG C 177.414 . 1 808 . 74 ASN ND2 N 108.984 . 1 809 . 74 ASN HD21 H 7.017 . 2 810 . 74 ASN HD22 H 7.701 . 2 811 . 75 PRO CA C 62.352 . 1 812 . 75 PRO HA H 5.065 . 1 813 . 75 PRO CB C 31.865 . 1 814 . 75 PRO HB3 H 1.863 . 2 815 . 75 PRO HB2 H 1.741 . 2 816 . 75 PRO CG C 27.714 . 1 817 . 75 PRO HG3 H 2.000 . 1 818 . 75 PRO HG2 H 2.000 . 1 819 . 75 PRO CD C 49.635 . 1 820 . 75 PRO HD2 H 3.456 . 2 821 . 75 PRO C C 176.822 . 1 822 . 76 GLU N N 122.004 . 1 823 . 76 GLU H H 9.312 . 1 824 . 76 GLU CA C 54.145 . 1 825 . 76 GLU HA H 4.492 . 1 826 . 76 GLU CB C 32.967 . 1 827 . 76 GLU HB3 H 1.843 . 2 828 . 76 GLU HB2 H 1.733 . 2 829 . 76 GLU CG C 36.187 . 1 830 . 76 GLU HG3 H 2.100 . 2 831 . 76 GLU HG2 H 2.230 . 2 832 . 76 GLU C C 174.722 . 1 833 . 77 LEU N N 126.441 . 1 834 . 77 LEU H H 8.762 . 1 835 . 77 LEU CA C 55.477 . 1 836 . 77 LEU HA H 4.370 . 1 837 . 77 LEU CB C 42.730 . 1 838 . 77 LEU HB3 H 1.826 . 2 839 . 77 LEU HB2 H 1.176 . 2 840 . 77 LEU CG C 27.042 . 1 841 . 77 LEU HG H 1.363 . 1 842 . 77 LEU CD1 C 25.250 . 2 843 . 77 LEU HD1 H 0.777 . 4 844 . 77 LEU CD2 C 24.134 . 2 845 . 77 LEU HD2 H 0.866 . 4 846 . 77 LEU C C 178.277 . 1 847 . 78 LEU N N 128.683 . 1 848 . 78 LEU H H 9.066 . 1 849 . 78 LEU CA C 55.837 . 1 850 . 78 LEU HA H 4.417 . 1 851 . 78 LEU CB C 42.257 . 1 852 . 78 LEU HB3 H 1.536 . 2 853 . 78 LEU HB2 H 1.383 . 2 854 . 78 LEU CG C 28.058 . 1 855 . 78 LEU HG H 1.370 . 1 856 . 78 LEU CD1 C 24.869 . 2 857 . 78 LEU HD1 H 0.701 . 4 858 . 78 LEU CD2 C 21.808 . 2 859 . 78 LEU HD2 H 0.701 . 4 860 . 78 LEU C C 177.197 . 1 861 . 79 GLU N N 115.927 . 1 862 . 79 GLU H H 7.561 . 1 863 . 79 GLU CA C 55.095 . 1 864 . 79 GLU HA H 4.560 . 1 865 . 79 GLU CB C 33.519 . 1 866 . 79 GLU HB3 H 1.990 . 2 867 . 79 GLU HB2 H 1.832 . 2 868 . 79 GLU CG C 35.818 . 1 869 . 79 GLU HG3 H 2.131 . 1 870 . 79 GLU HG2 H 2.131 . 1 871 . 79 GLU C C 173.413 . 1 872 . 80 LYS N N 119.593 . 1 873 . 80 LYS H H 8.308 . 1 874 . 80 LYS CA C 54.838 . 1 875 . 80 LYS HA H 5.297 . 1 876 . 80 LYS CB C 35.618 . 1 877 . 80 LYS HB3 H 1.736 . 2 878 . 80 LYS HB2 H 1.732 . 2 879 . 80 LYS CG C 23.066 . 1 880 . 80 LYS HG3 H 1.324 . 1 881 . 80 LYS HG2 H 1.324 . 1 882 . 80 LYS CD C 29.187 . 1 883 . 80 LYS HD3 H 1.545 . 1 884 . 80 LYS HD2 H 1.545 . 1 885 . 80 LYS CE C 41.739 . 1 886 . 80 LYS HE3 H 2.812 . 1 887 . 80 LYS HE2 H 2.812 . 1 888 . 80 LYS C C 174.591 . 1 889 . 81 SER N N 114.390 . 1 890 . 81 SER H H 8.729 . 1 891 . 81 SER CA C 57.562 . 1 892 . 81 SER HA H 4.737 . 1 893 . 81 SER CB C 65.531 . 1 894 . 81 SER HB3 H 3.776 . 1 895 . 81 SER HB2 H 3.776 . 1 896 . 81 SER C C 174.067 . 1 897 . 82 GLY N N 109.475 . 1 898 . 82 GLY H H 8.429 . 1 899 . 82 GLY CA C 44.829 . 1 900 . 82 GLY HA3 H 4.314 . 2 901 . 82 GLY HA2 H 3.909 . 2 902 . 82 GLY C C 172.405 . 1 903 . 83 GLU N N 119.004 . 1 904 . 83 GLU H H 8.424 . 1 905 . 83 GLU CA C 55.405 . 1 906 . 83 GLU HA H 5.039 . 1 907 . 83 GLU CB C 32.908 . 1 908 . 83 GLU HB3 H 1.907 . 2 909 . 83 GLU HB2 H 1.903 . 2 910 . 83 GLU CG C 36.035 . 1 911 . 83 GLU HG3 H 2.126 . 1 912 . 83 GLU HG2 H 2.126 . 1 913 . 83 GLU C C 174.074 . 1 914 . 84 THR N N 120.287 . 1 915 . 84 THR H H 8.783 . 1 916 . 84 THR CA C 58.833 . 1 917 . 84 THR HA H 4.602 . 1 918 . 84 THR CB C 68.680 . 1 919 . 84 THR HB H 3.958 . 1 920 . 84 THR CG2 C 18.713 . 1 921 . 84 THR HG2 H 0.816 . 1 922 . 84 THR C C 172.532 . 1 923 . 85 GLY N N 110.367 . 1 924 . 85 GLY H H 7.671 . 1 925 . 85 GLY CA C 46.088 . 1 926 . 85 GLY HA3 H 4.209 . 2 927 . 85 GLY HA2 H 3.923 . 2 928 . 85 GLY C C 172.103 . 1 929 . 86 ILE N N 124.217 . 1 930 . 86 ILE H H 10.114 . 1 931 . 86 ILE CA C 59.127 . 1 932 . 86 ILE HA H 4.510 . 1 933 . 86 ILE CB C 42.251 . 1 934 . 86 ILE HB H 1.854 . 1 935 . 86 ILE CG1 C 25.487 . 2 936 . 86 ILE HG13 H 1.071 . 9 937 . 86 ILE HG12 H 1.157 . 9 938 . 86 ILE CD1 C 14.317 . 1 939 . 86 ILE HD1 H 0.762 . 1 940 . 86 ILE CG2 C 17.006 . 2 941 . 86 ILE HG2 H 0.762 . 4 942 . 86 ILE C C 173.405 . 1 943 . 87 GLU N N 119.439 . 1 944 . 87 GLU H H 7.873 . 1 945 . 87 GLU CA C 56.147 . 1 946 . 87 GLU HA H 3.934 . 1 947 . 87 GLU CB C 28.958 . 1 948 . 87 GLU HB3 H 1.806 . 2 949 . 87 GLU HB2 H 1.760 . 2 950 . 87 GLU CG C 37.622 . 1 951 . 87 GLU HG3 H 1.823 . 2 952 . 87 GLU HG2 H 1.974 . 2 953 . 87 GLU C C 174.606 . 1 954 . 88 GLU N N 130.506 . 1 955 . 88 GLU H H 8.336 . 1 956 . 88 GLU CA C 55.931 . 1 957 . 88 GLU HA H 4.312 . 1 958 . 88 GLU CB C 31.571 . 1 959 . 88 GLU HB3 H 1.665 . 2 960 . 88 GLU HB2 H 1.314 . 2 961 . 88 GLU CG C 36.480 . 1 962 . 88 GLU HG2 H 2.461 . 2 963 . 88 GLU C C 174.546 . 1 964 . 89 GLY N N 103.987 . 1 965 . 89 GLY H H 7.615 . 1 966 . 89 GLY CA C 43.240 . 1 967 . 89 GLY HA3 H 4.587 . 2 968 . 89 GLY HA2 H 3.530 . 2 969 . 89 GLY C C 172.286 . 1 970 . 90 CYS N N 121.849 . 1 971 . 90 CYS H H 10.235 . 1 972 . 90 CYS CA C 56.767 . 1 973 . 90 CYS HA H 5.825 . 1 974 . 90 CYS CB C 33.338 . 1 975 . 90 CYS HB3 H 3.369 . 2 976 . 90 CYS HB2 H 3.039 . 2 977 . 90 CYS C C 177.358 . 1 978 . 91 LEU N N 131.176 . 1 979 . 91 LEU H H 9.943 . 1 980 . 91 LEU CA C 56.564 . 1 981 . 91 LEU HA H 4.225 . 1 982 . 91 LEU CB C 42.525 . 1 983 . 91 LEU HB3 H 1.597 . 2 984 . 91 LEU HB2 H 1.676 . 2 985 . 91 LEU CG C 27.139 . 1 986 . 91 LEU CD2 C 24.993 . 2 987 . 91 LEU HD2 H 0.952 . 4 988 . 91 LEU C C 178.205 . 1 989 . 92 SER N N 113.776 . 1 990 . 92 SER H H 9.280 . 1 991 . 92 SER CA C 59.394 . 1 992 . 92 SER HA H 4.910 . 1 993 . 92 SER CB C 64.516 . 1 994 . 92 SER HB3 H 4.437 . 2 995 . 92 SER HB2 H 4.172 . 2 996 . 92 SER HG H 5.812 . 1 997 . 92 SER C C 172.471 . 1 998 . 93 ILE N N 120.661 . 1 999 . 93 ILE H H 7.659 . 1 1000 . 93 ILE CA C 58.229 . 1 1001 . 93 ILE HA H 4.585 . 1 1002 . 93 ILE CB C 39.095 . 1 1003 . 93 ILE HB H 2.148 . 1 1004 . 93 ILE CG1 C 25.879 . 2 1005 . 93 ILE HG13 H 1.603 . 9 1006 . 93 ILE HG12 H 1.603 . 9 1007 . 93 ILE CD1 C 14.174 . 1 1008 . 93 ILE HD1 H 0.690 . 1 1009 . 93 ILE CG2 C 18.052 . 2 1010 . 93 ILE HG2 H 0.865 . 4 1011 . 94 PRO CA C 64.269 . 1 1012 . 94 PRO HA H 4.408 . 1 1013 . 94 PRO CB C 31.853 . 1 1014 . 94 PRO HB3 H 2.365 . 2 1015 . 94 PRO HB2 H 1.891 . 2 1016 . 94 PRO CG C 27.475 . 1 1017 . 94 PRO HG3 H 2.033 . 2 1018 . 94 PRO HG2 H 1.764 . 2 1019 . 94 PRO CD C 49.765 . 1 1020 . 94 PRO HD3 H 3.641 . 2 1021 . 94 PRO HD2 H 3.468 . 2 1022 . 94 PRO C C 178.040 . 1 1023 . 95 GLU N N 116.257 . 1 1024 . 95 GLU H H 8.791 . 1 1025 . 95 GLU CA C 59.310 . 1 1026 . 95 GLU HA H 3.899 . 1 1027 . 95 GLU CB C 28.360 . 1 1028 . 95 GLU HB3 H 2.216 . 2 1029 . 95 GLU HB2 H 2.201 . 2 1030 . 95 GLU CG C 26.461 . 1 1031 . 95 GLU HG3 H 2.328 . 1 1032 . 95 GLU HG2 H 2.328 . 1 1033 . 95 GLU C C 176.352 . 1 1034 . 96 GLN N N 119.025 . 1 1035 . 96 GLN H H 7.601 . 1 1036 . 96 GLN CA C 55.784 . 1 1037 . 96 GLN HA H 4.611 . 1 1038 . 96 GLN CB C 30.786 . 1 1039 . 96 GLN HB3 H 2.150 . 2 1040 . 96 GLN HB2 H 1.904 . 2 1041 . 96 GLN CG C 33.460 . 1 1042 . 96 GLN HG3 H 2.326 . 1 1043 . 96 GLN HG2 H 2.326 . 1 1044 . 96 GLN CD C 179.162 . 1 1045 . 96 GLN NE2 N 111.260 . 1 1046 . 96 GLN HE21 H 6.582 . 2 1047 . 96 GLN HE22 H 7.286 . 2 1048 . 96 GLN C C 175.152 . 1 1049 . 97 ARG N N 122.514 . 1 1050 . 97 ARG H H 8.306 . 1 1051 . 97 ARG CA C 54.188 . 1 1052 . 97 ARG HA H 5.422 . 1 1053 . 97 ARG CB C 33.994 . 1 1054 . 97 ARG HB3 H 1.476 . 1 1055 . 97 ARG HB2 H 1.476 . 1 1056 . 97 ARG CG C 26.913 . 1 1057 . 97 ARG HG3 H 1.452 . 2 1058 . 97 ARG HG2 H 1.520 . 2 1059 . 97 ARG CD C 42.747 . 1 1060 . 97 ARG HD3 H 2.993 . 1 1061 . 97 ARG HD2 H 2.993 . 1 1062 . 97 ARG C C 180.815 . 1 1063 . 98 ALA N N 122.506 . 1 1064 . 98 ALA H H 8.330 . 1 1065 . 98 ALA CA C 51.774 . 1 1066 . 98 ALA HA H 4.562 . 1 1067 . 98 ALA CB C 23.160 . 1 1068 . 98 ALA HB H 1.412 . 1 1069 . 98 ALA C C 174.610 . 1 1070 . 99 LEU N N 124.276 . 1 1071 . 99 LEU H H 8.163 . 1 1072 . 99 LEU CA C 54.865 . 1 1073 . 99 LEU HA H 4.618 . 1 1074 . 99 LEU CB C 42.159 . 1 1075 . 99 LEU HB3 H 1.552 . 2 1076 . 99 LEU HB2 H 1.351 . 2 1077 . 99 LEU CG C 27.583 . 1 1078 . 99 LEU HG H 1.203 . 1 1079 . 99 LEU CD1 C 24.257 . 1 1080 . 99 LEU HD1 H 0.640 . 4 1081 . 99 LEU CD2 C 24.257 . 1 1082 . 99 LEU HD2 H 0.640 . 4 1083 . 99 LEU C C 176.184 . 1 1084 . 100 VAL N N 125.535 . 1 1085 . 100 VAL H H 7.159 . 1 1086 . 100 VAL CA C 57.905 . 1 1087 . 100 VAL HA H 4.532 . 1 1088 . 100 VAL CB C 34.386 . 1 1089 . 100 VAL HB H 1.890 . 1 1090 . 100 VAL CG2 C 20.394 . 2 1091 . 100 VAL HG2 H 0.545 . 2 1092 . 100 VAL CG1 C 21.226 . 2 1093 . 100 VAL HG1 H 0.826 . 4 1094 . 101 PRO CA C 62.467 . 1 1095 . 101 PRO HA H 4.622 . 1 1096 . 101 PRO CB C 30.934 . 1 1097 . 101 PRO HB3 H 2.111 . 2 1098 . 101 PRO HB2 H 1.866 . 2 1099 . 101 PRO CG C 27.104 . 1 1100 . 101 PRO HG3 H 2.107 . 2 1101 . 101 PRO HG2 H 1.911 . 2 1102 . 101 PRO CD C 50.239 . 1 1103 . 101 PRO HD3 H 3.353 . 2 1104 . 101 PRO HD2 H 3.691 . 2 1105 . 101 PRO C C 176.512 . 1 1106 . 102 ARG N N 123.589 . 1 1107 . 102 ARG H H 8.290 . 1 1108 . 102 ARG CA C 52.796 . 1 1109 . 102 ARG HA H 4.457 . 1 1110 . 102 ARG CB C 34.968 . 1 1111 . 102 ARG HB3 H 1.595 . 2 1112 . 102 ARG HB2 H 1.323 . 2 1113 . 102 ARG CG C 26.533 . 1 1114 . 102 ARG HG3 H 1.583 . 2 1115 . 102 ARG HG2 H 1.730 . 2 1116 . 102 ARG CD C 43.346 . 1 1117 . 102 ARG HD3 H 2.621 . 2 1118 . 102 ARG HD2 H 2.957 . 2 1119 . 102 ARG C C 175.334 . 1 1120 . 103 ALA N N 123.741 . 1 1121 . 103 ALA H H 8.588 . 1 1122 . 103 ALA CA C 51.666 . 1 1123 . 103 ALA HA H 4.611 . 1 1124 . 103 ALA CB C 18.829 . 1 1125 . 103 ALA HB H 1.190 . 1 1126 . 103 ALA C C 177.389 . 1 1127 . 104 GLU N N 121.412 . 1 1128 . 104 GLU H H 6.991 . 1 1129 . 104 GLU CA C 57.219 . 1 1130 . 104 GLU HA H 3.988 . 1 1131 . 104 GLU CB C 30.944 . 1 1132 . 104 GLU HB3 H 2.100 . 2 1133 . 104 GLU HB2 H 1.702 . 2 1134 . 104 GLU CG C 36.472 . 1 1135 . 104 GLU HG3 H 2.242 . 2 1136 . 104 GLU HG2 H 2.090 . 2 1137 . 104 GLU C C 174.851 . 1 1138 . 105 LYS N N 115.784 . 1 1139 . 105 LYS H H 8.078 . 1 1140 . 105 LYS CA C 53.659 . 1 1141 . 105 LYS HA H 5.187 . 1 1142 . 105 LYS CB C 34.920 . 1 1143 . 105 LYS HB3 H 1.688 . 2 1144 . 105 LYS HB2 H 1.530 . 2 1145 . 105 LYS CG C 24.757 . 1 1146 . 105 LYS HG3 H 1.287 . 1 1147 . 105 LYS HG2 H 1.287 . 1 1148 . 105 LYS CD C 28.159 . 1 1149 . 105 LYS HD3 H 1.330 . 2 1150 . 105 LYS HD2 H 1.263 . 2 1151 . 105 LYS CE C 41.356 . 1 1152 . 105 LYS HE3 H 2.830 . 1 1153 . 105 LYS HE2 H 2.830 . 1 1154 . 105 LYS C C 176.112 . 1 1155 . 106 VAL N N 112.608 . 1 1156 . 106 VAL H H 8.399 . 1 1157 . 106 VAL CA C 58.096 . 1 1158 . 106 VAL HA H 5.133 . 1 1159 . 106 VAL CB C 35.592 . 1 1160 . 106 VAL HB H 1.970 . 1 1161 . 106 VAL CG2 C 21.865 . 2 1162 . 106 VAL HG2 H 0.760 . 4 1163 . 106 VAL CG1 C 18.875 . 2 1164 . 106 VAL HG1 H 0.740 . 4 1165 . 106 VAL C C 173.372 . 1 1166 . 107 LYS N N 123.527 . 1 1167 . 107 LYS H H 8.492 . 1 1168 . 107 LYS CA C 54.808 . 1 1169 . 107 LYS HA H 5.437 . 1 1170 . 107 LYS CB C 35.103 . 1 1171 . 107 LYS HB3 H 1.690 . 1 1172 . 107 LYS HB2 H 1.690 . 1 1173 . 107 LYS CG C 25.430 . 1 1174 . 107 LYS HG3 H 1.138 . 2 1175 . 107 LYS HG2 H 1.295 . 2 1176 . 107 LYS CD C 29.061 . 1 1177 . 107 LYS HD3 H 1.539 . 1 1178 . 107 LYS HD2 H 1.539 . 1 1179 . 107 LYS CE C 41.480 . 1 1180 . 107 LYS HE3 H 2.753 . 1 1181 . 107 LYS HE2 H 2.753 . 1 1182 . 107 LYS C C 175.425 . 1 1183 . 108 ILE N N 122.739 . 1 1184 . 108 ILE H H 9.050 . 1 1185 . 108 ILE CA C 57.095 . 1 1186 . 108 ILE HA H 5.351 . 1 1187 . 108 ILE CB C 42.079 . 1 1188 . 108 ILE HB H 1.769 . 1 1189 . 108 ILE CG1 C 26.540 . 2 1190 . 108 ILE HG13 H 1.329 . 9 1191 . 108 ILE HG12 H 1.329 . 9 1192 . 108 ILE CD1 C 18.581 . 1 1193 . 108 ILE HD1 H 0.754 . 1 1194 . 108 ILE CG2 C 22.669 . 2 1195 . 108 ILE HG2 H 0.717 . 4 1196 . 108 ILE C C 173.985 . 1 1197 . 109 ARG N N 121.946 . 1 1198 . 109 ARG H H 8.472 . 1 1199 . 109 ARG CA C 53.634 . 1 1200 . 109 ARG HA H 5.181 . 1 1201 . 109 ARG CB C 33.459 . 1 1202 . 109 ARG HB3 H 1.705 . 2 1203 . 109 ARG HB2 H 1.657 . 2 1204 . 109 ARG CG C 26.876 . 1 1205 . 109 ARG HG3 H 1.561 . 2 1206 . 109 ARG HG2 H 1.563 . 2 1207 . 109 ARG CD C 43.195 . 1 1208 . 109 ARG HD3 H 3.155 . 1 1209 . 109 ARG HD2 H 3.155 . 1 1210 . 109 ARG C C 173.699 . 1 1211 . 110 ALA N N 125.845 . 1 1212 . 110 ALA H H 8.310 . 1 1213 . 110 ALA CA C 50.378 . 1 1214 . 110 ALA HA H 4.419 . 1 1215 . 110 ALA CB C 21.786 . 1 1216 . 110 ALA HB H 0.962 . 1 1217 . 110 ALA C C 173.203 . 1 1218 . 111 LEU N N 117.347 . 1 1219 . 111 LEU H H 9.061 . 1 1220 . 111 LEU CA C 52.765 . 1 1221 . 111 LEU HA H 5.095 . 1 1222 . 111 LEU CB C 43.412 . 1 1223 . 111 LEU HB3 H 1.657 . 2 1224 . 111 LEU HB2 H 1.069 . 2 1225 . 111 LEU CG C 35.604 . 1 1226 . 111 LEU HG H 1.569 . 1 1227 . 111 LEU CD1 C 21.804 . 2 1228 . 111 LEU HD1 H 0.690 . 4 1229 . 111 LEU CD2 C 27.034 . 2 1230 . 111 LEU HD2 H 0.757 . 4 1231 . 111 LEU C C 176.590 . 1 1232 . 112 ASP N N 120.220 . 1 1233 . 112 ASP H H 8.448 . 1 1234 . 112 ASP CA C 51.310 . 1 1235 . 112 ASP HA H 4.819 . 1 1236 . 112 ASP CB C 40.525 . 1 1237 . 112 ASP HB3 H 3.349 . 2 1238 . 112 ASP HB2 H 2.733 . 2 1239 . 112 ASP C C 177.094 . 1 1240 . 113 ARG N N 114.773 . 1 1241 . 113 ARG H H 8.017 . 1 1242 . 113 ARG CA C 58.379 . 1 1243 . 113 ARG HA H 3.818 . 1 1244 . 113 ARG CB C 29.774 . 1 1245 . 113 ARG HB3 H 1.849 . 2 1246 . 113 ARG HB2 H 1.737 . 2 1247 . 113 ARG CG C 27.594 . 1 1248 . 113 ARG HG3 H 1.446 . 2 1249 . 113 ARG HG2 H 1.923 . 2 1250 . 113 ARG CD C 43.296 . 1 1251 . 113 ARG HD3 H 3.226 . 2 1252 . 113 ARG HD2 H 3.062 . 2 1253 . 113 ARG C C 174.644 . 1 1254 . 114 ASP N N 115.352 . 1 1255 . 114 ASP H H 8.017 . 1 1256 . 114 ASP CA C 53.661 . 1 1257 . 114 ASP HA H 4.676 . 1 1258 . 114 ASP CB C 41.947 . 1 1259 . 114 ASP HB3 H 2.819 . 2 1260 . 114 ASP HB2 H 2.675 . 2 1261 . 114 ASP C C 177.180 . 1 1262 . 115 GLY N N 110.322 . 1 1263 . 115 GLY H H 8.596 . 1 1264 . 115 GLY CA C 45.369 . 1 1265 . 115 GLY HA3 H 4.191 . 2 1266 . 115 GLY HA2 H 3.491 . 2 1267 . 115 GLY C C 172.995 . 1 1268 . 116 LYS N N 124.071 . 1 1269 . 116 LYS H H 8.595 . 1 1270 . 116 LYS CA C 53.700 . 1 1271 . 116 LYS HA H 4.785 . 1 1272 . 116 LYS CB C 31.941 . 1 1273 . 116 LYS HB3 H 1.890 . 2 1274 . 116 LYS HB2 H 2.044 . 2 1275 . 116 LYS CG C 24.716 . 1 1276 . 116 LYS HG3 H 1.426 . 2 1277 . 116 LYS HG2 H 1.465 . 2 1278 . 116 LYS CD C 28.788 . 1 1279 . 116 LYS HD3 H 1.720 . 1 1280 . 116 LYS HD2 H 1.720 . 1 1281 . 116 LYS CE C 41.584 . 1 1282 . 116 LYS HE3 H 3.007 . 1 1283 . 116 LYS HE2 H 3.007 . 1 1284 . 117 PRO CA C 61.938 . 1 1285 . 117 PRO HA H 5.349 . 1 1286 . 117 PRO CB C 32.402 . 1 1287 . 117 PRO HB3 H 2.105 . 2 1288 . 117 PRO HB2 H 1.898 . 2 1289 . 117 PRO CG C 27.043 . 1 1290 . 117 PRO HG3 H 2.106 . 2 1291 . 117 PRO HG2 H 1.949 . 2 1292 . 117 PRO CD C 50.417 . 1 1293 . 117 PRO HD3 H 3.766 . 2 1294 . 117 PRO HD2 H 3.956 . 2 1295 . 117 PRO C C 177.247 . 1 1296 . 118 PHE N N 120.077 . 1 1297 . 118 PHE H H 9.190 . 1 1298 . 118 PHE CA C 56.219 . 1 1299 . 118 PHE HA H 4.937 . 1 1300 . 118 PHE CB C 40.922 . 1 1301 . 118 PHE HB3 H 3.276 . 2 1302 . 118 PHE HB2 H 3.060 . 2 1303 . 118 PHE HD1 H 7.130 . 1 1304 . 118 PHE HD2 H 7.130 . 1 1305 . 118 PHE C C 171.841 . 1 1306 . 119 GLU N N 118.491 . 1 1307 . 119 GLU H H 8.261 . 1 1308 . 119 GLU CA C 53.922 . 1 1309 . 119 GLU HA H 5.193 . 1 1310 . 119 GLU CB C 32.807 . 1 1311 . 119 GLU HB3 H 1.847 . 2 1312 . 119 GLU HB2 H 1.827 . 2 1313 . 119 GLU CG C 36.736 . 1 1314 . 119 GLU HG3 H 2.212 . 2 1315 . 119 GLU HG2 H 2.059 . 2 1316 . 119 GLU C C 175.331 . 1 1317 . 120 LEU N N 124.839 . 1 1318 . 120 LEU H H 8.777 . 1 1319 . 120 LEU CA C 53.856 . 1 1320 . 120 LEU HA H 4.783 . 1 1321 . 120 LEU CB C 46.250 . 1 1322 . 120 LEU HB3 H 1.584 . 2 1323 . 120 LEU HB2 H 1.581 . 2 1324 . 120 LEU CG C 26.620 . 1 1325 . 120 LEU HG H 1.406 . 1 1326 . 120 LEU CD1 C 26.508 . 2 1327 . 120 LEU HD1 H 0.836 . 4 1328 . 120 LEU CD2 C 23.835 . 2 1329 . 120 LEU HD2 H 0.973 . 4 1330 . 120 LEU C C 173.948 . 1 1331 . 121 GLU N N 127.637 . 1 1332 . 121 GLU H H 8.589 . 1 1333 . 121 GLU CA C 54.914 . 1 1334 . 121 GLU HA H 5.057 . 1 1335 . 121 GLU CB C 31.007 . 1 1336 . 121 GLU HB3 H 2.015 . 2 1337 . 121 GLU HB2 H 1.860 . 2 1338 . 121 GLU CG C 36.858 . 1 1339 . 121 GLU HG3 H 2.179 . 2 1340 . 121 GLU HG2 H 2.013 . 2 1341 . 121 GLU C C 174.315 . 1 1342 . 122 ALA N N 127.091 . 1 1343 . 122 ALA H H 8.987 . 1 1344 . 122 ALA CA C 49.911 . 1 1345 . 122 ALA HA H 4.874 . 1 1346 . 122 ALA CB C 22.719 . 1 1347 . 122 ALA HB H 1.107 . 1 1348 . 122 ALA C C 174.269 . 1 1349 . 123 ASP N N 121.473 . 1 1350 . 123 ASP H H 8.218 . 1 1351 . 123 ASP CA C 51.399 . 1 1352 . 123 ASP HA H 5.355 . 1 1353 . 123 ASP CB C 42.961 . 1 1354 . 123 ASP HB3 H 2.931 . 2 1355 . 123 ASP HB2 H 2.620 . 2 1356 . 123 ASP C C 176.649 . 1 1357 . 124 GLY N N 107.599 . 1 1358 . 124 GLY H H 8.210 . 1 1359 . 124 GLY CA C 46.334 . 1 1360 . 124 GLY HA3 H 3.965 . 2 1361 . 124 GLY HA2 H 3.843 . 2 1362 . 124 GLY C C 175.014 . 1 1363 . 125 LEU N N 126.774 . 1 1364 . 125 LEU H H 8.618 . 1 1365 . 125 LEU CA C 57.180 . 1 1366 . 125 LEU HA H 3.959 . 1 1367 . 125 LEU CB C 41.656 . 1 1368 . 125 LEU HB3 H 1.762 . 2 1369 . 125 LEU HB2 H 1.658 . 2 1370 . 125 LEU CG C 26.724 . 1 1371 . 125 LEU HG H 1.690 . 1 1372 . 125 LEU CD1 C 22.971 . 1 1373 . 125 LEU HD1 H 0.956 . 4 1374 . 125 LEU CD2 C 22.971 . 1 1375 . 125 LEU HD2 H 0.956 . 4 1376 . 125 LEU C C 171.916 . 1 1377 . 126 LEU N N 119.128 . 1 1378 . 126 LEU H H 8.618 . 1 1379 . 126 LEU CA C 57.886 . 1 1380 . 126 LEU HA H 3.984 . 1 1381 . 126 LEU CB C 40.637 . 1 1382 . 126 LEU HB3 H 1.651 . 2 1383 . 126 LEU HB2 H 1.628 . 2 1384 . 126 LEU CG C 26.793 . 1 1385 . 126 LEU HG H 1.363 . 1 1386 . 126 LEU CD1 C 24.631 . 2 1387 . 126 LEU HD1 H 0.947 . 4 1388 . 126 LEU CD2 C 21.502 . 2 1389 . 126 LEU HD2 H 0.834 . 4 1390 . 126 LEU C C 177.983 . 1 1391 . 127 ALA N N 119.521 . 1 1392 . 127 ALA H H 7.113 . 1 1393 . 127 ALA CA C 54.670 . 1 1394 . 127 ALA HA H 3.649 . 1 1395 . 127 ALA CB C 17.676 . 1 1396 . 127 ALA HB H 1.149 . 1 1397 . 127 ALA C C 181.374 . 1 1398 . 128 ILE N N 122.528 . 1 1399 . 128 ILE H H 7.661 . 1 1400 . 128 ILE CA C 66.097 . 1 1401 . 128 ILE HA H 3.338 . 1 1402 . 128 ILE CB C 37.939 . 1 1403 . 128 ILE HB H 1.851 . 1 1404 . 128 ILE CG1 C 28.903 . 2 1405 . 128 ILE HG13 H 1.663 . 9 1406 . 128 ILE HG12 H 0.988 . 9 1407 . 128 ILE CD1 C 17.176 . 1 1408 . 128 ILE HD1 H 0.719 . 1 1409 . 128 ILE CG2 C 21.059 . 2 1410 . 128 ILE HG2 H 0.837 . 4 1411 . 128 ILE C C 176.654 . 1 1412 . 129 CYS N N 120.558 . 1 1413 . 129 CYS H H 8.787 . 1 1414 . 129 CYS CA C 62.267 . 1 1415 . 129 CYS HA H 3.776 . 1 1416 . 129 CYS CB C 26.618 . 1 1417 . 129 CYS HB3 H 2.954 . 2 1418 . 129 CYS HB2 H 2.823 . 2 1419 . 129 CYS C C 176.779 . 1 1420 . 130 ILE N N 118.403 . 1 1421 . 130 ILE H H 8.693 . 1 1422 . 130 ILE CA C 66.834 . 1 1423 . 130 ILE HA H 3.289 . 1 1424 . 130 ILE CB C 37.753 . 1 1425 . 130 ILE HB H 1.738 . 1 1426 . 130 ILE CG1 C 30.582 . 2 1427 . 130 ILE HG13 H 1.939 . 9 1428 . 130 ILE HG12 H 0.556 . 9 1429 . 130 ILE CD1 C 17.155 . 1 1430 . 130 ILE HD1 H 0.556 . 1 1431 . 130 ILE CG2 C 20.395 . 2 1432 . 130 ILE HG2 H 0.536 . 4 1433 . 130 ILE C C 177.518 . 1 1434 . 131 GLN N N 118.245 . 1 1435 . 131 GLN H H 7.382 . 1 1436 . 131 GLN CA C 59.361 . 1 1437 . 131 GLN HA H 3.882 . 1 1438 . 131 GLN CB C 30.824 . 1 1439 . 131 GLN HB3 H 2.419 . 2 1440 . 131 GLN HB2 H 2.093 . 2 1441 . 131 GLN CG C 36.152 . 1 1442 . 131 GLN HG3 H 2.397 . 2 1443 . 131 GLN HG2 H 2.097 . 2 1444 . 131 GLN CD C 179.926 . 1 1445 . 131 GLN NE2 N 113.698 . 1 1446 . 131 GLN HE21 H 6.523 . 2 1447 . 131 GLN HE22 H 8.304 . 2 1448 . 131 GLN C C 176.882 . 1 1449 . 132 HIS N N 120.585 . 1 1450 . 132 HIS H H 8.375 . 1 1451 . 132 HIS CA C 59.422 . 1 1452 . 132 HIS HA H 4.054 . 1 1453 . 132 HIS CB C 27.998 . 1 1454 . 132 HIS HB3 H 3.480 . 2 1455 . 132 HIS HB2 H 3.045 . 2 1456 . 132 HIS C C 178.556 . 1 1457 . 133 GLU N N 119.616 . 1 1458 . 133 GLU H H 9.108 . 1 1459 . 133 GLU CA C 57.532 . 1 1460 . 133 GLU HA H 4.761 . 1 1461 . 133 GLU CB C 27.971 . 1 1462 . 133 GLU HB3 H 2.158 . 2 1463 . 133 GLU HB2 H 1.896 . 2 1464 . 133 GLU CG C 30.233 . 1 1465 . 133 GLU HG2 H 2.020 . 2 1466 . 133 GLU C C 179.351 . 1 1467 . 134 MET N N 119.652 . 1 1468 . 134 MET H H 9.023 . 1 1469 . 134 MET CA C 60.449 . 1 1470 . 134 MET HA H 3.847 . 1 1471 . 134 MET CB C 31.823 . 1 1472 . 134 MET HB3 H 2.269 . 2 1473 . 134 MET HB2 H 2.107 . 2 1474 . 134 MET CG C 34.572 . 1 1475 . 134 MET HG3 H 2.735 . 2 1476 . 134 MET HG2 H 2.109 . 2 1477 . 134 MET C C 180.261 . 1 1478 . 135 ASP N N 121.318 . 1 1479 . 135 ASP H H 8.120 . 1 1480 . 135 ASP CA C 56.035 . 1 1481 . 135 ASP HA H 4.340 . 1 1482 . 135 ASP CB C 38.202 . 1 1483 . 135 ASP HB3 H 2.867 . 2 1484 . 135 ASP HB2 H 2.380 . 2 1485 . 135 ASP C C 179.054 . 1 1486 . 136 HIS N N 118.000 . 1 1487 . 136 HIS H H 7.263 . 1 1488 . 136 HIS CA C 59.464 . 1 1489 . 136 HIS HA H 4.588 . 1 1490 . 136 HIS CB C 28.946 . 1 1491 . 136 HIS HB3 H 3.838 . 2 1492 . 136 HIS HB2 H 2.680 . 2 1493 . 136 HIS C C 179.156 . 1 1494 . 137 LEU N N 112.665 . 1 1495 . 137 LEU H H 7.191 . 1 1496 . 137 LEU CA C 55.334 . 1 1497 . 137 LEU HA H 4.783 . 1 1498 . 137 LEU CB C 42.414 . 1 1499 . 137 LEU HB3 H 2.247 . 2 1500 . 137 LEU HB2 H 1.576 . 2 1501 . 137 LEU CG C 25.873 . 1 1502 . 137 LEU HG H 2.230 . 1 1503 . 137 LEU CD1 C 22.389 . 2 1504 . 137 LEU HD1 H 1.269 . 4 1505 . 137 LEU CD2 C 25.467 . 2 1506 . 137 LEU HD2 H 0.871 . 4 1507 . 137 LEU C C 179.015 . 1 1508 . 138 VAL N N 112.622 . 1 1509 . 138 VAL H H 7.601 . 1 1510 . 138 VAL CA C 59.652 . 1 1511 . 138 VAL HA H 4.734 . 1 1512 . 138 VAL CB C 30.100 . 1 1513 . 138 VAL HB H 2.631 . 1 1514 . 138 VAL CG2 C 18.424 . 2 1515 . 138 VAL HG2 H 0.967 . 4 1516 . 138 VAL CG1 C 21.762 . 2 1517 . 138 VAL HG1 H 0.993 . 4 1518 . 138 VAL C C 174.735 . 1 1519 . 139 GLY N N 110.962 . 1 1520 . 139 GLY H H 7.938 . 1 1521 . 139 GLY CA C 46.249 . 1 1522 . 139 GLY HA3 H 4.115 . 2 1523 . 139 GLY HA2 H 3.658 . 2 1524 . 139 GLY C C 177.377 . 1 1525 . 140 LYS N N 121.177 . 1 1526 . 140 LYS H H 7.955 . 1 1527 . 140 LYS CA C 55.191 . 1 1528 . 140 LYS HA H 4.284 . 1 1529 . 140 LYS CB C 34.141 . 1 1530 . 140 LYS HB3 H 1.470 . 2 1531 . 140 LYS HB2 H 1.345 . 2 1532 . 140 LYS CG C 24.135 . 1 1533 . 140 LYS HG3 H 1.326 . 2 1534 . 140 LYS HG2 H 1.035 . 2 1535 . 140 LYS CD C 27.040 . 1 1536 . 140 LYS HD3 H 1.035 . 1 1537 . 140 LYS HD2 H 1.035 . 1 1538 . 140 LYS CE C 40.984 . 1 1539 . 140 LYS HE3 H 2.423 . 2 1540 . 140 LYS HE2 H 2.558 . 2 1541 . 140 LYS C C 173.868 . 1 1542 . 141 LEU N N 125.395 . 1 1543 . 141 LEU H H 7.927 . 1 1544 . 141 LEU CA C 51.445 . 1 1545 . 141 LEU HA H 4.419 . 1 1546 . 141 LEU CB C 44.520 . 1 1547 . 141 LEU HB3 H 1.391 . 2 1548 . 141 LEU HB2 H 1.327 . 2 1549 . 141 LEU CG C 27.624 . 1 1550 . 141 LEU HG H 1.538 . 1 1551 . 141 LEU CD1 C 24.630 . 2 1552 . 141 LEU HD1 H 0.896 . 4 1553 . 141 LEU CD2 C 24.636 . 2 1554 . 141 LEU HD2 H 0.695 . 4 1555 . 141 LEU C C 179.631 . 1 1556 . 142 PHE N N 121.282 . 1 1557 . 142 PHE H H 9.154 . 1 1558 . 142 PHE CA C 60.583 . 1 1559 . 142 PHE HA H 4.527 . 1 1560 . 142 PHE CB C 36.881 . 1 1561 . 142 PHE HB3 H 3.282 . 2 1562 . 142 PHE HB2 H 2.640 . 2 1563 . 142 PHE HD2 H 7.040 . 1 1564 . 142 PHE HD1 H 7.040 . 1 1565 . 142 PHE C C 176.404 . 1 1566 . 143 MET N N 115.602 . 1 1567 . 143 MET H H 5.393 . 1 1568 . 143 MET CA C 55.050 . 1 1569 . 143 MET HA H 4.009 . 1 1570 . 143 MET CB C 30.675 . 1 1571 . 143 MET HB3 H 2.056 . 2 1572 . 143 MET HB2 H 1.538 . 2 1573 . 143 MET CG C 33.080 . 1 1574 . 143 MET HG2 H 1.683 . 2 1575 . 143 MET C C 177.518 . 1 1576 . 144 ASP N N 122.366 . 1 1577 . 144 ASP H H 8.076 . 1 1578 . 144 ASP CA C 55.775 . 1 1579 . 144 ASP HA H 4.205 . 1 1580 . 144 ASP CB C 39.372 . 1 1581 . 144 ASP HB3 H 2.528 . 2 1582 . 144 ASP HB2 H 2.503 . 2 1583 . 144 ASP C C 177.457 . 1 1584 . 145 TYR N N 115.735 . 1 1585 . 145 TYR H H 7.299 . 1 1586 . 145 TYR CA C 59.486 . 1 1587 . 145 TYR HA H 4.300 . 1 1588 . 145 TYR CB C 37.912 . 1 1589 . 145 TYR HB3 H 3.246 . 2 1590 . 145 TYR HB2 H 2.937 . 2 1591 . 145 TYR HD2 H 7.390 . 1 1592 . 145 TYR HD1 H 7.390 . 1 1593 . 145 TYR C C 175.843 . 1 1594 . 146 LEU N N 120.623 . 1 1595 . 146 LEU H H 7.312 . 1 1596 . 146 LEU CA C 54.473 . 1 1597 . 146 LEU HA H 4.527 . 1 1598 . 146 LEU CB C 41.800 . 1 1599 . 146 LEU HB3 H 1.741 . 2 1600 . 146 LEU HB2 H 1.710 . 2 1601 . 146 LEU CG C 27.149 . 1 1602 . 146 LEU HG H 1.710 . 1 1603 . 146 LEU CD1 C 22.206 . 2 1604 . 146 LEU HD1 H 0.911 . 4 1605 . 146 LEU CD2 C 23.315 . 2 1606 . 146 LEU HD2 H 0.911 . 4 1607 . 146 LEU C C 176.057 . 1 1608 . 147 SER N N 121.428 . 1 1609 . 147 SER H H 7.494 . 1 1610 . 147 SER CA C 59.594 . 1 1611 . 147 SER HA H 4.243 . 1 1612 . 147 SER CB C 64.631 . 1 1613 . 147 SER HB3 H 3.808 . 1 1614 . 147 SER HB2 H 3.808 . 1 stop_ save_