data_6142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H 13C and 15N resonance assignments for peptide deformylase-actinonin complex ; _BMRB_accession_number 6142 _BMRB_flat_file_name bmr6142.str _Entry_type original _Submission_date 2004-03-05 _Accession_date 2004-03-16 _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 LARUE Valery . . 2 BOULAROT Adrien . . 3 ARTAUD Isabelle . . 4 MEINNEL Thierry . . 5 DARDEL Frederic . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 741 "13C chemical shifts" 421 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-01 update BMRB 'update entry citation' 2006-01-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discovery and Refinement of a New Structural Class of Potent Peptide Deformylase Inhibitors' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17201406 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boularot Adrien . . 2 Giglione Carmela . . 3 Petit Sylvain . . 4 Duroc Yann . . 5 'de Sousa' Rodolphe A. . 6 Larue Valery . . 7 Cresteil Thierry . . 8 Dardel Frederic . . 9 Artaud Isabelle . . 10 Meinnel Thierry . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 50 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10 _Page_last 20 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_molecular_system _Saveframe_category molecular_system _Mol_system_name 'PDF 147' _Abbreviation_common 'PDF 147' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Deformylase complex' $PDF_147 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'free and other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDF_147 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Peptide Deformylase-actinonin complex' _Abbreviation_common 'Flavi C' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; AVLQVLHIPDERLRKVAKPV EEVNAEIQRIVDDMFETMYA EEGIGLAATQVDIHQRIIVI DVSENRDERLVLINPELLEK SGETGIEEGCLSIPEQRALV PRAEKVKIRALDRDGKPFEL EADGLLAICIQHEMDHLVGK LFMDYLS ; loop_ _Residue_seq_code _Residue_label 1 ALA 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 100.00 147 100.00 100.00 8.78e-99 BMRB 5404 PDF 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 99.32 100.00 1.46e-98 PDB 1BS5 "Peptide Deformylase As Zn2+ Containing Form" 100.00 168 99.32 100.00 1.46e-98 PDB 1BS6 "Peptide Deformylase As Ni2+ Containing Form In Complex With Tripeptide Met-Ala-Ser" 100.00 168 99.32 100.00 1.46e-98 PDB 1BS7 "Peptide Deformylase As Ni2+ Containing Form" 100.00 168 99.32 100.00 1.46e-98 PDB 1BS8 "Peptide Deformylase As Zn2+ Containing Form In Complex With Tripeptide Met-Ala-Ser" 100.00 168 99.32 100.00 1.46e-98 PDB 1BSJ "Cobalt Deformylase Inhibitor Complex From E.Coli" 100.00 168 99.32 100.00 1.46e-98 PDB 1BSK "Zinc Deformylase Inhibitor Complex From E.Coli" 100.00 168 99.32 100.00 1.46e-98 PDB 1BSZ "Peptide Deformylase As Fe2+ Containing Form (Native) In Complex With Inhibitor Polyethylene Glycol" 100.00 168 99.32 100.00 1.46e-98 PDB 1DEF "Peptide Deformylase Catalytic Core (Residues 1-147), Nmr, 9 Structures" 100.00 147 99.32 100.00 2.20e-98 PDB 1DFF "Peptide Deformylase" 100.00 164 99.32 100.00 1.57e-98 PDB 1G27 "Crystal Structure Of E.Coli Polypeptide Deformylase Complexed With The Inhibitor Bb-3497" 100.00 168 99.32 100.00 1.46e-98 PDB 1G2A "The Crystal Structure Of E.Coli Peptide Deformylase Complexed With Actinonin" 100.00 168 99.32 100.00 1.46e-98 PDB 1ICJ "Pdf Protein Is Crystallized As Ni2+ Containing Form, Cocrystallized With Inhibitor Polyethylene Glycol (Peg)" 100.00 168 99.32 100.00 1.46e-98 PDB 1LRU "Crystal Structure Of E.Coli Peptide Deformylase Complexed With Antibiotic Actinonin" 100.00 168 99.32 100.00 1.46e-98 PDB 1XEM "High Resolution Crystal Structure Of Escherichia Coli Zinc- Peptide Deformylase Bound To Formate" 100.00 168 99.32 100.00 1.46e-98 PDB 1XEN "High Resolution Crystal Structure Of Escherichia Coli Iron- Peptide Deformylase Bound To Formate" 100.00 168 99.32 100.00 1.46e-98 PDB 1XEO "High Resolution Crystals Structure Of Cobalt- Peptide Deformylase Bound To Formate" 100.00 168 99.32 100.00 1.46e-98 PDB 2AI8 "E.Coli Polypeptide Deformylase Complexed With Sb-485343" 100.00 168 99.32 100.00 1.46e-98 PDB 2DEF "Peptide Deformylase Catalytic Core (Residues 1-147), Nmr, 20 Structures" 100.00 147 100.00 100.00 8.78e-99 PDB 2KMN "Solution Structure Of Peptide Deformylase Complexed With Actinonin" 100.00 147 99.32 100.00 2.20e-98 PDB 2W3T "Chloro Complex Of The Ni-Form Of E.Coli Deformylase" 100.00 188 99.32 100.00 1.75e-98 PDB 2W3U "Formate Complex Of The Ni-Form Of E.Coli Deformylase" 100.00 188 99.32 100.00 1.75e-98 PDB 3K6L "The Structure Of E.Coli Peptide Deformylase (Pdf) In Complex With Peptidomimetic Ligand Bb2827" 100.00 169 99.32 100.00 1.30e-98 PDB 4AL2 "Peptide Deformylase (Ni-Form) With Hydrosulfide" 100.00 186 99.32 100.00 1.52e-98 PDB 4AL3 "Peptide Deformylase (Co-Form) With Mercaptoethanol" 100.00 186 98.64 99.32 4.06e-97 PDB 4AZ4 "E.Coli Deformylase With Co(Ii) And Hydrosulfide" 100.00 186 98.64 99.32 4.06e-97 DBJ BAB37575 "peptide deformylase [Escherichia coli O157:H7 str. Sakai]" 100.00 169 99.32 100.00 1.30e-98 DBJ BAE78005 "peptide deformylase [Escherichia coli str. K-12 substr. W3110]" 100.00 169 99.32 100.00 1.30e-98 DBJ BAG79085 "polypeptide deformylase [Escherichia coli SE11]" 100.00 169 99.32 100.00 1.30e-98 DBJ BAH66202 "N-formylmethionylaminoacyl-tRNA deformylase [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 169 97.96 99.32 1.09e-96 DBJ BAI27558 "peptide deformylase [Escherichia coli O26:H11 str. 11368]" 100.00 169 98.64 100.00 5.85e-98 EMBL CAA11508 "hypothetical protein [Escherichia coli]" 88.44 149 97.69 98.46 1.69e-80 EMBL CAA45206 "fms [Escherichia coli K-12]" 100.00 169 99.32 100.00 1.30e-98 EMBL CAA54367 "N-formylmethionylaminoacyl-tRNA deformylase [Escherichia coli K-12]" 100.00 169 99.32 100.00 1.30e-98 EMBL CAA54826 "deformylase [Escherichia coli]" 100.00 169 99.32 100.00 1.30e-98 EMBL CAD09179 "polypeptide deformylase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 169 97.28 99.32 1.69e-96 GB AAA58084 "N-formylmethionylaminoacyl-tRNA deformylase [Escherichia coli str. K-12 substr. MG1655]" 100.00 169 99.32 100.00 1.30e-98 GB AAC76312 "peptide deformylase [Escherichia coli str. K-12 substr. MG1655]" 100.00 169 99.32 100.00 1.30e-98 GB AAF76758 "unknown [Escherichia coli]" 88.44 150 98.46 100.00 2.90e-83 GB AAG58408 "peptide deformylase [Escherichia coli O157:H7 str. EDL933]" 100.00 169 99.32 100.00 1.30e-98 GB AAL22269 "peptide deformylase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 169 97.96 99.32 4.13e-97 PIR AB1010 "formylmethionine deformylase (EC 3.5.1.31) - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 169 97.28 99.32 1.69e-96 REF NP_289848 "peptide deformylase [Escherichia coli O157:H7 str. EDL933]" 100.00 169 99.32 100.00 1.30e-98 REF NP_312179 "peptide deformylase [Escherichia coli O157:H7 str. Sakai]" 100.00 169 99.32 100.00 1.30e-98 REF NP_417745 "peptide deformylase [Escherichia coli str. K-12 substr. MG1655]" 100.00 169 99.32 100.00 1.30e-98 REF NP_458493 "polypeptide deformylase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 169 97.28 99.32 1.69e-96 REF NP_462310 "peptide deformylase [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 169 97.96 99.32 4.13e-97 SP A1AGH8 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Escherichia coli APEC O1]" 100.00 169 99.32 100.00 1.30e-98 SP A8A591 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Escherichia coli HS]" 100.00 169 99.32 100.00 1.30e-98 SP A8AQI1 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Citrobacter koseri ATCC BAA-895]" 100.00 169 98.64 99.32 3.55e-97 SP A9MN80 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Salmonella enterica subsp. arizonae serova" 100.00 169 97.28 99.32 1.69e-96 SP A9N8B1 "RecName: Full=Peptide deformylase; Short=PDF; AltName: Full=Polypeptide deformylase [Salmonella enterica subsp. enterica serova" 100.00 169 97.96 99.32 4.13e-97 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDF_147 '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_type _Vector_name $PDF_147 'recombinant technology' 'E. coli' Escherichia coli HMS174(DE3) PLASMID PTRC99A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDF_147 0.001 M '[U-13C; U-15N]' Actinonin 0.001 M . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model ADVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_TOCSYHSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSYHSQC _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_NOESYHSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name NOESYHSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH temperature 310 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 TMSP H 1 'methyl protons' ppm 0 internal indirect . . . 1.0 $entry_citation $entry_citation TMSP C 13 'methyl carbons' ppm 0 internal indirect . . . 1.0 $entry_citation $entry_citation TMSP N 15 nitrogen ppm 0 internal indirect . . . 1.0 $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 'Deformylase complex' _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 1 ALA HA H 3.95 0.01 1 2 1 1 ALA HB H 1.38 0.01 1 3 2 2 VAL H H 7.92 0.01 1 4 2 2 VAL N N 114.8 0.2 1 5 2 2 VAL CA C 62.2 0.3 1 6 2 2 VAL HA H 4.03 0.01 1 7 2 2 VAL CB C 31.2 0.3 1 8 2 2 VAL HB H 1.94 0.01 1 9 2 2 VAL CG1 C 23.5 0.3 1 10 2 2 VAL HG1 H 0.98 0.01 1 11 2 2 VAL CG2 C 23.5 0.3 1 12 2 2 VAL HG2 H 0.98 0.01 1 13 3 3 LEU H H 8.75 0.01 1 14 3 3 LEU N N 127.4 0.2 1 15 3 3 LEU CA C 52.2 0.3 1 16 3 3 LEU HA H 4.47 0.01 1 17 3 3 LEU CB C 41.6 0.3 1 18 3 3 LEU HB2 H 1.62 0.01 1 19 3 3 LEU HB3 H 1.62 0.01 1 20 3 3 LEU CG C 27.2 0.3 1 21 3 3 LEU CD1 C 27.2 0.3 1 22 3 3 LEU HD1 H 0.8 0.01 1 23 3 3 LEU CD2 C 27.2 0.3 1 24 3 3 LEU HD2 H 0.83 0.01 1 25 4 4 GLN H H 8.09 0.01 1 26 4 4 GLN N N 116.1 0.2 1 27 4 4 GLN CA C 55.9 0.3 1 28 4 4 GLN HA H 4.16 0.01 1 29 4 4 GLN CB C 28.5 0.3 1 30 4 4 GLN HB2 H 1.94 0.01 1 31 4 4 GLN HB3 H 1.94 0.01 1 32 4 4 GLN CG C 36.4 0.3 1 33 4 4 GLN HG2 H 2.21 0.01 1 34 4 4 GLN HG3 H 2.31 0.01 1 35 5 5 VAL H H 8.14 0.01 1 36 5 5 VAL N N 124.0 0.2 1 37 5 5 VAL CA C 61.3 0.3 1 38 5 5 VAL HA H 4.21 0.01 1 39 5 5 VAL CB C 31.5 0.3 1 40 5 5 VAL HB H 1.9 0.01 1 41 5 5 VAL CG1 C 23.8 0.3 1 42 5 5 VAL HG1 H 0.79 0.01 1 43 5 5 VAL CG2 C 21.3 0.3 1 44 5 5 VAL HG2 H 0.73 0.01 1 45 6 6 LEU H H 9.03 0.01 1 46 6 6 LEU N N 124.3 0.2 1 47 6 6 LEU CA C 54.4 0.3 1 48 6 6 LEU HA H 4.27 0.01 1 49 6 6 LEU CB C 42 0.3 1 50 6 6 LEU HB2 H 1.71 0.01 1 51 6 6 LEU HB3 H 1.21 0.01 1 52 6 6 LEU CG C 42.1 0.3 1 53 6 6 LEU CD1 C 23.3 0.3 1 54 6 6 LEU HD1 H 0.79 0.01 1 55 6 6 LEU CD2 C 23.3 0.3 1 56 6 6 LEU HD2 H 0.79 0.01 1 57 6 6 LEU HG H 1.51 0.01 1 58 7 7 HIS H H 8.68 0.01 1 59 7 7 HIS N N 114.7 0.2 1 60 7 7 HIS CA C 51.5 0.3 1 61 7 7 HIS HA H 5.75 0.01 1 62 7 7 HIS CB C 32.5 0.3 1 63 7 7 HIS HB2 H 3.09 0.01 1 64 7 7 HIS HB3 H 3.29 0.01 1 65 8 8 ILE H H 8.49 0.01 1 66 8 8 ILE N N 114.4 0.2 1 67 8 8 ILE CA C 60.2 0.3 1 68 8 8 ILE HA H 4.36 0.01 1 69 8 8 ILE CB C 37.5 0.3 1 70 8 8 ILE HB H 2.09 0.01 1 71 8 8 ILE CG2 C 21.7 0.3 1 72 8 8 ILE HG2 H 1.08 0.01 1 73 8 8 ILE CG1 C 23.5 0.3 1 74 8 8 ILE HG12 H 1.69 0.01 1 75 8 8 ILE HG13 H 1.69 0.01 1 76 8 8 ILE CD1 C 16.7 0.3 1 77 8 8 ILE HD1 H 0.93 0.01 1 78 11 11 GLU CA C 59.1 0.3 1 79 11 11 GLU CB C 29 0.3 1 80 12 12 ARG H H 9.49 0.01 1 81 12 12 ARG N N 120.0 0.2 1 82 12 12 ARG CA C 59.2 0.3 1 83 12 12 ARG HA H 3.88 0.01 1 84 12 12 ARG CB C 29.5 0.3 1 85 12 12 ARG HB2 H 1.87 0.01 1 86 12 12 ARG HB3 H 1.97 0.01 1 87 12 12 ARG CG C 29.8 0.3 1 88 12 12 ARG HG2 H 1.87 0.01 1 89 12 12 ARG HG3 H 1.78 0.01 1 90 12 12 ARG CD C 43.3 0.3 1 91 12 12 ARG HD2 H 3.17 0.01 1 92 12 12 ARG HD3 H 3.17 0.01 1 93 13 13 LEU H H 7.32 0.01 1 94 13 13 LEU N N 110.6 0.2 1 95 13 13 LEU CA C 55.9 0.3 1 96 13 13 LEU CB C 42.4 0.3 1 97 13 13 LEU HB2 H 2.05 0.01 1 98 13 13 LEU HB3 H 2.05 0.01 1 99 13 13 LEU HD1 H 0.95 0.01 1 100 13 13 LEU HD2 H 0.95 0.01 1 101 13 13 LEU HG H 1.58 0.01 1 102 14 14 ARG H H 7.45 0.01 1 103 14 14 ARG N N 111.4 0.2 1 104 14 14 ARG CA C 53.2 0.3 1 105 14 14 ARG HA H 4.59 0.01 1 106 14 14 ARG CB C 29.6 0.3 1 107 14 14 ARG HB2 H 1.95 0.01 1 108 14 14 ARG HB3 H 2.25 0.01 1 109 14 14 ARG CG C 29.0 0.3 1 110 14 14 ARG HG2 H 1.57 0.01 1 111 14 14 ARG HG3 H 1.57 0.01 1 112 14 14 ARG CD C 43.4 0.3 1 113 14 14 ARG HD2 H 3.06 0.01 1 114 14 14 ARG HD3 H 3.06 0.01 1 115 15 15 LYS H H 6.88 0.01 1 116 15 15 LYS N N 118.5 0.2 1 117 15 15 LYS CA C 56.9 0.3 1 118 15 15 LYS HA H 3.99 0.01 1 119 15 15 LYS CB C 31.9 0.3 1 120 15 15 LYS HB2 H 1.37 0.01 1 121 15 15 LYS HB3 H 1.52 0.01 1 122 15 15 LYS CG C 27.6 0.3 1 123 15 15 LYS HG2 H 1.18 0.01 1 124 15 15 LYS HG3 H 1.18 0.01 1 125 15 15 LYS CD C 30.2 0.3 1 126 15 15 LYS HD2 H 0.95 0.01 1 127 15 15 LYS HD3 H 1.24 0.01 1 128 15 15 LYS CE C 41.4 0.3 1 129 15 15 LYS HE2 H 2.51 0.01 1 130 15 15 LYS HE3 H 2.61 0.01 1 131 16 16 VAL H H 7.99 0.01 1 132 16 16 VAL N N 118.7 0.2 1 133 16 16 VAL CA C 62.1 0.3 1 134 16 16 VAL HA H 3.97 0.01 1 135 16 16 VAL CB C 31.3 0.3 1 136 16 16 VAL HB H 1.96 0.01 1 137 16 16 VAL CG1 C 23.8 0.3 1 138 16 16 VAL HG1 H 1.06 0.01 1 139 16 16 VAL CG2 C 23.8 0.3 1 140 16 16 VAL HG2 H 0.93 0.01 1 141 17 17 ALA H H 8.4 0.01 1 142 17 17 ALA N N 128.8 0.2 1 143 17 17 ALA CA C 52.7 0.3 1 144 17 17 ALA HA H 4.07 0.01 1 145 17 17 ALA CB C 19.8 0.3 1 146 17 17 ALA HB H 1.38 0.01 1 147 18 18 LYS H H 8.11 0.01 1 148 18 18 LYS N N 120.2 0.2 1 149 18 18 LYS CA C 53.1 0.3 1 150 18 18 LYS HA H 4.87 0.01 1 151 18 18 LYS CB C 31.5 0.3 1 152 18 18 LYS HB2 H 2.04 0.01 1 153 18 18 LYS HB3 H 1.99 0.01 1 154 18 18 LYS CG C 26.5 0.3 1 155 18 18 LYS HG2 H 1.70 0.01 1 156 18 18 LYS HG3 H 1.73 0.01 1 157 18 18 LYS HD2 H 1.61 0.01 1 158 18 18 LYS HD3 H 1.61 0.01 1 159 19 19 PRO CA C 63 0.3 1 160 19 19 PRO HA H 4.4 0.01 1 161 19 19 PRO CB C 31 0.3 1 162 19 19 PRO HB2 H 2.4 0.01 1 163 19 19 PRO HB3 H 1.94 0.01 1 164 20 20 VAL H H 10.3 0.01 1 165 20 20 VAL N N 123.5 0.2 1 166 20 20 VAL CA C 62.4 0.3 1 167 20 20 VAL HA H 4.03 0.01 1 168 20 20 VAL CB C 31.3 0.3 1 169 20 20 VAL HB H 1.84 0.01 1 170 20 20 VAL CG1 C 25.0 0.3 1 171 20 20 VAL HG1 H 0.99 0.01 1 172 20 20 VAL CG2 C 24.1 0.3 1 173 20 20 VAL HG2 H 0.81 0.01 1 174 21 21 GLU H H 9.11 0.01 1 175 21 21 GLU N N 126.6 0.2 1 176 21 21 GLU CA C 58.8 0.3 1 177 21 21 GLU HA H 4.18 0.01 1 178 21 21 GLU CB C 29.7 0.3 1 179 21 21 GLU HB2 H 2.05 0.01 1 180 21 21 GLU HB3 H 2.05 0.01 1 181 21 21 GLU CG C 28.4 0.3 1 182 21 21 GLU HG2 H 1.84 0.01 1 183 21 21 GLU HG3 H 1.84 0.01 1 184 22 22 GLU H H 7.21 0.01 1 185 22 22 GLU N N 113.2 0.2 1 186 22 22 GLU CA C 53.5 0.3 1 187 22 22 GLU HA H 4.45 0.01 1 188 22 22 GLU CB C 29.6 0.3 1 189 22 22 GLU HB2 H 2.22 0.01 1 190 22 22 GLU HB3 H 1.66 0.01 1 191 22 22 GLU CG C 36.2 0.3 1 192 22 22 GLU HG2 H 2.03 0.01 1 193 22 22 GLU HG3 H 2.03 0.01 1 194 23 23 VAL CA C 64 0.3 1 195 23 23 VAL CB C 29.1 0.3 1 196 24 24 ASN H H 6.86 0.01 1 197 24 24 ASN N N 122.9 0.2 1 198 24 24 ASN CA C 49.8 0.3 1 199 24 24 ASN HA H 4.92 0.01 1 200 24 24 ASN CB C 39.2 0.3 1 201 24 24 ASN HB2 H 3.42 0.01 1 202 24 24 ASN HB3 H 2.85 0.01 1 203 25 25 ALA CA C 55.5 0.3 1 204 25 25 ALA CB C 17.6 0.3 1 205 26 26 GLU H H 7.92 0.01 1 206 26 26 GLU N N 116.7 0.2 1 207 26 26 GLU CA C 59.5 0.3 1 208 26 26 GLU HA H 4.23 0.01 1 209 26 26 GLU CB C 28.5 0.3 1 210 26 26 GLU HB2 H 2.18 0.01 1 211 26 26 GLU HB3 H 2.18 0.01 1 212 26 26 GLU CG C 36.4 0.3 1 213 26 26 GLU HG2 H 2.33 0.01 1 214 26 26 GLU HG3 H 2.33 0.01 1 215 27 27 ILE H H 7.81 0.01 1 216 27 27 ILE N N 116.3 0.2 1 217 27 27 ILE CA C 60.5 0.3 1 218 27 27 ILE HA H 3.97 0.01 1 219 27 27 ILE CB C 34.5 0.3 1 220 27 27 ILE HB H 2.42 0.01 1 221 28 28 GLN H H 8.22 0.01 1 222 28 28 GLN N N 115.3 0.2 1 223 28 28 GLN CA C 60.2 0.3 1 224 28 28 GLN HA H 3.8 0.01 1 225 28 28 GLN CB C 26.4 0.3 1 226 28 28 GLN HB2 H 2.29 0.01 1 227 28 28 GLN HB3 H 2.29 0.01 1 228 29 29 ARG H H 7.8 0.01 1 229 29 29 ARG N N 116.8 0.2 1 230 29 29 ARG CA C 59.2 0.3 1 231 29 29 ARG HA H 4.2 0.01 1 232 29 29 ARG CB C 28.5 0.3 1 233 29 29 ARG HB2 H 2.19 0.01 1 234 29 29 ARG HB3 H 2.02 0.01 1 235 29 29 ARG CG C 28.5 0.3 1 236 29 29 ARG HG2 H 1.93 0.01 1 237 29 29 ARG HG3 H 1.93 0.01 1 238 29 29 ARG CD C 43.3 0.3 1 239 29 29 ARG HD2 H 3.29 0.01 1 240 29 29 ARG HD3 H 3.33 0.01 1 241 30 30 ILE H H 7.77 0.01 1 242 30 30 ILE N N 118.0 0.2 1 243 30 30 ILE CA C 65.9 0.3 1 244 30 30 ILE HA H 3.68 0.01 1 245 30 30 ILE CB C 37.9 0.3 1 246 30 30 ILE HB H 2.09 0.01 1 247 30 30 ILE CG2 C 15.9 0.3 1 248 30 30 ILE HG2 H 0.89 0.01 1 249 30 30 ILE CG1 C 22.0 0.3 1 250 30 30 ILE HG12 H 1.9 0.01 1 251 30 30 ILE HG13 H 1.12 0.01 1 252 30 30 ILE CD1 C 20.0 0.3 1 253 30 30 ILE HD1 H 0.81 0.01 1 254 31 31 VAL H H 8.35 0.01 1 255 31 31 VAL N N 118.4 0.2 1 256 31 31 VAL CA C 66.8 0.3 1 257 31 31 VAL HA H 5.33 0.01 1 258 31 31 VAL CB C 31.1 0.3 1 259 31 31 VAL HB H 3.37 0.01 1 260 32 32 ASP H H 8.13 0.01 1 261 32 32 ASP N N 117.9 0.2 1 262 32 32 ASP CA C 58.3 0.3 1 263 32 32 ASP HA H 4.73 0.01 1 264 32 32 ASP CB C 39.2 0.3 1 265 32 32 ASP HB2 H 2.99 0.01 1 266 32 32 ASP HB3 H 2.99 0.01 1 267 33 33 ASP H H 8.84 0.01 1 268 33 33 ASP N N 121.4 0.2 1 269 33 33 ASP CA C 57.2 0.3 1 270 33 33 ASP HA H 4.77 0.01 1 271 33 33 ASP CB C 39.7 0.3 1 272 33 33 ASP HB2 H 2.90 0.01 1 273 33 33 ASP HB3 H 2.73 0.01 1 274 34 34 MET H H 9.4 0.01 1 275 34 34 MET N N 122.4 0.2 1 276 34 34 MET CA C 60.8 0.3 1 277 34 34 MET HA H 3.58 0.01 1 278 34 34 MET CB C 32.4 0.3 1 279 34 34 MET HB2 H 2.77 0.01 1 280 34 34 MET HB3 H 2.77 0.01 1 281 34 34 MET CG C 31.3 0.3 1 282 34 34 MET HG2 H 2.27 0.01 1 283 34 34 MET HG3 H 2.27 0.01 1 284 34 34 MET CE C 14.2 0.3 1 285 34 34 MET HE H 2.02 0.01 1 286 35 35 PHE H H 8.69 0.01 1 287 35 35 PHE N N 116.2 0.2 1 288 35 35 PHE CA C 64.1 0.3 1 289 35 35 PHE HA H 3.98 0.01 1 290 35 35 PHE CB C 38.5 0.3 1 291 35 35 PHE HB2 H 3.2 0.01 1 292 35 35 PHE HB3 H 3.2 0.01 1 293 35 35 PHE HD1 H 7.27 0.01 1 294 35 35 PHE HD2 H 7.27 0.01 1 295 35 35 PHE HE1 H 7.13 0.01 1 296 35 35 PHE HE2 H 7.13 0.01 1 297 36 36 GLU H H 8.1 0.01 1 298 36 36 GLU N N 115.0 0.2 1 299 36 36 GLU CA C 60.6 0.3 1 300 36 36 GLU HA H 4.11 0.01 1 301 36 36 GLU CB C 28.8 0.3 1 302 36 36 GLU HB2 H 2.27 0.01 1 303 36 36 GLU HB3 H 2.27 0.01 1 304 36 36 GLU CG C 36.7 0.3 1 305 36 36 GLU HG2 H 2.58 0.01 1 306 36 36 GLU HG3 H 2.58 0.01 1 307 37 37 THR H H 8.39 0.01 1 308 37 37 THR N N 113.7 0.2 1 309 37 37 THR CA C 67 0.3 1 310 37 37 THR HA H 3.93 0.01 1 311 37 37 THR CB C 68.8 0.3 1 312 37 37 THR HB H 4.23 0.01 1 313 37 37 THR CG2 C 22.7 0.3 1 314 37 37 THR HG2 H 1.14 0.01 1 315 38 38 MET H H 8.64 0.01 1 316 38 38 MET N N 119.8 0.2 1 317 38 38 MET CA C 60 0.3 1 318 38 38 MET HA H 3.37 0.01 1 319 38 38 MET CB C 32.7 0.3 1 320 38 38 MET HB2 H 1.95 0.01 1 321 38 38 MET HB3 H 1.95 0.01 1 322 38 38 MET CG C 32.9 0.3 1 323 38 38 MET HG2 H 1.73 0.01 1 324 38 38 MET HG3 H 1.73 0.01 1 325 39 39 TYR H H 8.67 0.01 1 326 39 39 TYR N N 112.6 0.2 1 327 39 39 TYR CA C 60.2 0.3 1 328 39 39 TYR HA H 4.7 0.01 1 329 39 39 TYR CB C 36.7 0.3 1 330 39 39 TYR HB2 H 2.98 0.01 1 331 39 39 TYR HB3 H 3.25 0.01 1 332 39 39 TYR HD1 H 7.28 0.01 1 333 39 39 TYR HD2 H 7.28 0.01 1 334 39 39 TYR HE1 H 7.13 0.01 1 335 39 39 TYR HE2 H 7.13 0.01 1 336 40 40 ALA H H 8.2 0.01 1 337 40 40 ALA N N 121.2 0.2 1 338 40 40 ALA CA C 56.2 0.3 1 339 40 40 ALA HA H 4.3 0.01 1 340 40 40 ALA CB C 17.5 0.3 1 341 40 40 ALA HB H 1.73 0.01 1 342 41 41 GLU H H 7.97 0.01 1 343 41 41 GLU N N 112.7 0.2 1 344 41 41 GLU CA C 56.2 0.3 1 345 41 41 GLU HA H 4.4 0.01 1 346 41 41 GLU CB C 29.9 0.3 1 347 41 41 GLU HB2 H 1.72 0.01 1 348 41 41 GLU HB3 H 1.72 0.01 1 349 41 41 GLU CG C 41.5 0.3 1 350 41 41 GLU HG2 H 2.63 0.01 1 351 41 41 GLU HG3 H 2.63 0.01 1 352 42 42 GLU H H 7.86 0.01 1 353 42 42 GLU N N 110.4 0.2 1 354 42 42 GLU CA C 57.5 0.3 1 355 42 42 GLU HA H 4.0 0.01 1 356 42 42 GLU CB C 25.6 0.3 1 357 42 42 GLU HB2 H 2.17 0.01 1 358 42 42 GLU HB3 H 2.36 0.01 1 359 42 42 GLU CG C 36.5 0.3 1 360 42 42 GLU HG2 H 2.32 0.01 1 361 42 42 GLU HG3 H 2.27 0.01 1 362 43 43 GLY H H 8.24 0.01 1 363 43 43 GLY N N 100.5 0.2 1 364 43 43 GLY CA C 43.3 0.3 1 365 43 43 GLY HA2 H 4.96 0.01 2 366 43 43 GLY HA3 H 3.32 0.01 2 367 44 44 ILE H H 8.56 0.01 1 368 44 44 ILE N N 106.1 0.2 1 369 44 44 ILE CA C 61.2 0.3 1 370 44 44 ILE HA H 4.72 0.01 1 371 44 44 ILE CB C 37.7 0.3 1 372 44 44 ILE HB H 3.25 0.01 1 373 44 44 ILE CG2 C 18.3 0.3 1 374 44 44 ILE HG2 H 1.18 0.01 1 375 44 44 ILE CG1 C 29.1 0.3 1 376 44 44 ILE HG12 H 1.6 0.01 1 377 44 44 ILE HG13 H 1.18 0.01 1 378 44 44 ILE CD1 C 18.2 0.3 1 379 44 44 ILE HD1 H 0.75 0.01 1 380 45 45 GLY H H 7.19 0.01 1 381 45 45 GLY N N 104.8 0.2 1 382 45 45 GLY CA C 45.8 0.3 1 383 45 45 GLY HA2 H 4.7 0.01 2 384 45 45 GLY HA3 H 3.6 0.01 2 385 46 46 LEU H H 8.74 0.01 1 386 46 46 LEU N N 115.4 0.2 1 387 46 46 LEU CA C 54.9 0.3 1 388 46 46 LEU HA H 4.47 0.01 1 389 46 46 LEU CB C 47.2 0.3 1 390 46 46 LEU HB2 H 1.29 0.01 1 391 46 46 LEU HB3 H 1.29 0.01 1 392 47 47 ALA H H 8.99 0.01 1 393 47 47 ALA N N 124.4 0.2 1 394 47 47 ALA CA C 49.3 0.3 1 395 47 47 ALA HA H 5.19 0.01 1 396 47 47 ALA CB C 21.3 0.3 1 397 47 47 ALA HB H 1.69 0.01 1 398 48 48 ALA H H 8.6 0.01 1 399 48 48 ALA N N 124.3 0.2 1 400 48 48 ALA CA C 55.8 0.3 1 401 48 48 ALA HA H 3.96 0.01 1 402 48 48 ALA CB C 17.5 0.3 1 403 48 48 ALA HB H 1.76 0.01 1 404 49 49 THR H H 7.08 0.01 1 405 49 49 THR N N 110.4 0.2 1 406 49 49 THR CA C 67.2 0.3 1 407 49 49 THR HA H 3.3 0.01 1 408 49 49 THR CB C 72.2 0.3 1 409 49 49 THR HB H 4.71 0.01 1 410 50 50 GLN H H 7.5 0.01 1 411 50 50 GLN N N 108.5 0.2 1 412 50 50 GLN CA C 58 0.3 1 413 50 50 GLN HA H 3.8 0.01 1 414 50 50 GLN CB C 31.7 0.3 1 415 50 50 GLN HB2 H 2.35 0.01 1 416 50 50 GLN HB3 H 2.05 0.01 1 417 50 50 GLN CG C 36.5 0.3 1 418 50 50 GLN HG2 H 1.95 0.01 1 419 50 50 GLN HG3 H 1.37 0.01 1 420 51 51 VAL H H 7.86 0.01 1 421 51 51 VAL N N 105.8 0.2 1 422 51 51 VAL CA C 60.8 0.3 1 423 51 51 VAL HA H 5.02 0.01 1 424 51 51 VAL CB C 29 0.3 1 425 51 51 VAL HB H 2.5 0.01 1 426 52 52 ASP H H 7.85 0.01 1 427 52 52 ASP N N 115.5 0.2 1 428 52 52 ASP CA C 54.4 0.3 1 429 52 52 ASP HA H 4.1 0.01 1 430 52 52 ASP CB C 40.5 0.3 1 431 52 52 ASP HB2 H 2.1 0.01 1 432 52 52 ASP HB3 H 3.4 0.01 1 433 53 53 ILE H H 7.2 0.01 1 434 53 53 ILE N N 116.5 0.2 1 435 53 53 ILE CA C 60 0.3 1 436 53 53 ILE HA H 3.98 0.01 1 437 53 53 ILE CB C 38.6 0.3 1 438 53 53 ILE HB H 1.58 0.01 1 439 53 53 ILE CG2 C 17.7 0.3 1 440 53 53 ILE HG2 H 0.75 0.01 1 441 53 53 ILE CG1 C 21.9 0.3 1 442 53 53 ILE HG12 H 0.81 0.01 1 443 53 53 ILE HG13 H 1.34 0.01 1 444 53 53 ILE HD1 H 0.75 0.01 1 445 54 54 HIS H H 8.21 0.01 1 446 54 54 HIS N N 125.3 0.2 1 447 54 54 HIS CA C 55.7 0.3 1 448 54 54 HIS HA H 4.69 0.01 1 449 54 54 HIS CB C 27.9 0.3 1 450 54 54 HIS HB2 H 2.87 0.01 1 451 54 54 HIS HB3 H 2.99 0.01 1 452 55 55 GLN H H 8.1 0.01 1 453 55 55 GLN N N 117.7 0.2 1 454 55 55 GLN CA C 54.5 0.3 1 455 55 55 GLN HA H 4.15 0.01 1 456 55 55 GLN CB C 29.1 0.3 1 457 55 55 GLN HB2 H 2.21 0.01 1 458 55 55 GLN HB3 H 1.95 0.01 1 459 55 55 GLN CG C 36.5 0.3 1 460 55 55 GLN HG2 H 2.04 0.01 1 461 55 55 GLN HG3 H 2.32 0.01 1 462 56 56 ARG H H 7.86 0.01 1 463 56 56 ARG N N 116.0 0.2 1 464 56 56 ARG CA C 57.7 0.3 1 465 56 56 ARG HA H 4.1 0.01 1 466 56 56 ARG CB C 27.6 0.3 1 467 56 56 ARG HB2 H 3.41 0.01 1 468 56 56 ARG HB3 H 2.09 0.01 1 469 57 57 ILE H H 8.08 0.01 1 470 57 57 ILE N N 123.7 0.2 1 471 57 57 ILE CA C 61 0.3 1 472 57 57 ILE HA H 4.58 0.01 1 473 57 57 ILE CB C 41.7 0.3 1 474 57 57 ILE HB H 1.52 0.01 1 475 57 57 ILE CG2 C 23.5 0.3 1 476 57 57 ILE HG2 H 0.75 0.01 1 477 57 57 ILE CG1 C 27.4 0.3 1 478 57 57 ILE HG12 H 0.78 0.01 1 479 57 57 ILE HG13 H 0.78 0.01 1 480 57 57 ILE CD1 C 20.1 0.3 1 481 57 57 ILE HD1 H 0.67 0.01 1 482 58 58 ILE H H 8.73 0.01 1 483 58 58 ILE N N 125.6 0.2 1 484 58 58 ILE CA C 59.2 0.3 1 485 58 58 ILE HA H 4.9 0.01 1 486 58 58 ILE CB C 42.5 0.3 1 487 58 58 ILE HB H 1.82 0.01 1 488 58 58 ILE CG2 C 19.3 0.3 1 489 58 58 ILE HG2 H 0.81 0.01 1 490 58 58 ILE CG1 C 27.5 0.3 1 491 58 58 ILE HG12 H 0.93 0.01 1 492 58 58 ILE HG13 H 1.08 0.01 1 493 58 58 ILE CD1 C 17.9 0.3 1 494 58 58 ILE HD1 H 0.9 0.01 1 495 59 59 VAL H H 8.5 0.01 1 496 59 59 VAL N N 116.0 0.2 1 497 59 59 VAL CA C 58.6 0.3 1 498 59 59 VAL HA H 5.05 0.01 1 499 59 59 VAL CB C 32.2 0.3 1 500 59 59 VAL HB H 0.87 0.01 1 501 59 59 VAL CG1 C 21.3 0.3 1 502 59 59 VAL HG1 H 0.44 0.01 1 503 59 59 VAL CG2 C 21.5 0.3 1 504 59 59 VAL HG2 H 0.31 0.01 1 505 60 60 ILE H H 8.86 0.01 1 506 60 60 ILE N N 119.2 0.2 1 507 60 60 ILE CA C 60.3 0.3 1 508 60 60 ILE HA H 4.74 0.01 1 509 60 60 ILE CB C 45.4 0.3 1 510 60 60 ILE HB H 1.58 0.01 1 511 60 60 ILE HG12 H 1.17 0.01 1 512 60 60 ILE CD1 C 18.3 0.3 1 513 60 60 ILE HD1 H 0.74 0.01 1 514 61 61 ASP H H 8.37 0.01 1 515 61 61 ASP N N 118.5 0.2 1 516 61 61 ASP CA C 57.4 0.3 1 517 61 61 ASP HA H 5.03 0.01 1 518 61 61 ASP CB C 40.5 0.3 1 519 61 61 ASP HB2 H 3.04 0.01 1 520 61 61 ASP HB3 H 2.90 0.01 1 521 62 62 VAL H H 9.23 0.01 1 522 62 62 VAL N N 115.6 0.2 1 523 62 62 VAL CA C 60.3 0.3 1 524 62 62 VAL HA H 4.67 0.01 1 525 62 62 VAL CB C 30.7 0.3 1 526 62 62 VAL HB H 3.92 0.01 1 527 62 62 VAL CG1 C 21.2 0.3 1 528 62 62 VAL HG1 H 0.85 0.01 1 529 62 62 VAL CG2 C 21.2 0.3 1 530 62 62 VAL HG2 H 0.85 0.01 1 531 63 63 SER H H 9.25 0.01 1 532 63 63 SER N N 119.6 0.2 1 533 63 63 SER CA C 58.6 0.3 1 534 63 63 SER HA H 4.47 0.01 1 535 63 63 SER CB C 65 0.3 1 536 63 63 SER HB2 H 4.33 0.01 1 537 63 63 SER HB3 H 4.18 0.01 1 538 64 64 GLU H H 8.96 0.01 1 539 64 64 GLU N N 119.9 0.2 1 540 64 64 GLU CA C 58.6 0.3 1 541 64 64 GLU HA H 4.2 0.01 1 542 64 64 GLU CB C 32.3 0.3 1 543 65 65 ASN H H 8.54 0.01 1 544 65 65 ASN N N 111.5 0.2 1 545 65 65 ASN CA C 52.7 0.3 1 546 65 65 ASN HA H 4.72 0.01 1 547 65 65 ASN CB C 39.8 0.3 1 548 65 65 ASN HB2 H 2.83 0.01 1 549 65 65 ASN HB3 H 2.75 0.01 1 550 66 66 ARG H H 7.9 0.01 1 551 66 66 ARG N N 113.9 0.2 1 552 66 66 ARG CA C 55.6 0.3 1 553 66 66 ARG HA H 4.22 0.01 1 554 66 66 ARG CB C 24.5 0.3 1 555 66 66 ARG HB2 H 1.94 0.01 1 556 66 66 ARG HB3 H 1.63 0.01 1 557 66 66 ARG CD C 36.8 0.3 1 558 66 66 ARG HD2 H 3.05 0.01 1 559 66 66 ARG HD3 H 3.07 0.01 1 560 67 67 ASP H H 8.17 0.01 1 561 67 67 ASP N N 114.1 0.2 1 562 67 67 ASP CA C 51.9 0.3 1 563 67 67 ASP HA H 4.6 0.01 1 564 67 67 ASP CB C 41 0.3 1 565 67 67 ASP HB2 H 2.31 0.01 1 566 67 67 ASP HB3 H 2.76 0.01 1 567 68 68 GLU H H 8.18 0.01 1 568 68 68 GLU N N 121.7 0.2 1 569 68 68 GLU CA C 55 0.3 1 570 68 68 GLU HA H 4.63 0.01 1 571 68 68 GLU CB C 30.2 0.3 1 572 68 68 GLU HB2 H 1.89 0.01 1 573 68 68 GLU HB3 H 2.16 0.01 1 574 69 69 ARG H H 7.79 0.01 1 575 69 69 ARG N N 118.1 0.2 1 576 69 69 ARG CA C 57.5 0.3 1 577 69 69 ARG HA H 4.37 0.01 1 578 69 69 ARG CB C 30.5 0.3 1 579 69 69 ARG HB2 H 1.56 0.01 1 580 69 69 ARG HB3 H 1.38 0.01 1 581 69 69 ARG CG C 24.7 0.3 1 582 69 69 ARG HG2 H 1.16 0.01 1 583 69 69 ARG HG3 H 1.35 0.01 1 584 69 69 ARG CD C 42.9 0.3 1 585 69 69 ARG HD2 H 2.34 0.01 1 586 69 69 ARG HD3 H 2.08 0.01 1 587 70 70 LEU H H 9.53 0.01 1 588 70 70 LEU N N 124.6 0.2 1 589 70 70 LEU CA C 54.5 0.3 1 590 70 70 LEU HA H 4.71 0.01 1 591 70 70 LEU CB C 44.8 0.3 1 592 70 70 LEU HB2 H 1.66 0.01 1 593 70 70 LEU HB3 H 1.58 0.01 1 594 71 71 VAL H H 8.21 0.01 1 595 71 71 VAL N N 121.2 0.2 1 596 71 71 VAL CA C 61 0.3 1 597 71 71 VAL HA H 4.66 0.01 1 598 71 71 VAL CB C 33.8 0.3 1 599 71 71 VAL HB H 2.16 0.01 1 600 71 71 VAL CG1 C 26 0.3 1 601 71 71 VAL HG1 H 1.34 0.01 1 602 71 71 VAL CG2 C 23.2 0.3 1 603 71 71 VAL HG2 H 0.97 0.01 1 604 72 72 LEU H H 8.98 0.01 1 605 72 72 LEU N N 121.7 0.2 1 606 72 72 LEU CA C 53 0.3 1 607 72 72 LEU HA H 4.91 0.01 1 608 72 72 LEU CB C 43.7 0.3 1 609 72 72 LEU HB2 H 1.92 0.01 1 610 72 72 LEU HB3 H 1.03 0.01 1 611 72 72 LEU CG C 26.7 0.3 1 612 72 72 LEU CD1 C 27.9 0.3 1 613 72 72 LEU HD1 H 0.82 0.01 1 614 72 72 LEU CD2 C 27.9 0.3 1 615 72 72 LEU HD2 H 0.82 0.01 1 616 72 72 LEU HG H 1.6 0.01 1 617 73 73 ILE H H 9.24 0.01 1 618 73 73 ILE N N 122.3 0.2 1 619 73 73 ILE CA C 59.9 0.3 1 620 73 73 ILE HA H 4.81 0.01 1 621 73 73 ILE CB C 37.4 0.3 1 622 73 73 ILE HB H 1.83 0.01 1 623 73 73 ILE CG2 C 15.9 0.3 1 624 73 73 ILE HG2 H 0.72 0.01 1 625 73 73 ILE CG1 C 29.2 0.3 1 626 73 73 ILE HG12 H 0.77 0.01 1 627 73 73 ILE HG13 H 1.57 0.01 1 628 73 73 ILE CD1 C 15.6 0.3 1 629 73 73 ILE HD1 H 0.88 0.01 1 630 74 74 ASN H H 9.37 0.01 1 631 74 74 ASN N N 119.3 0.2 1 632 74 74 ASN CA C 53.9 0.3 1 633 74 74 ASN HA H 4.37 0.01 1 634 74 74 ASN CB C 35.9 0.3 1 635 74 74 ASN HB2 H 3.11 0.01 1 636 74 74 ASN HB3 H 3.11 0.01 1 637 75 75 PRO CA C 62 0.3 1 638 75 75 PRO HA H 5.16 0.01 1 639 75 75 PRO CB C 31.1 0.3 1 640 75 75 PRO HB2 H 2.23 0.01 1 641 75 75 PRO HB3 H 2.0 0.01 1 642 76 76 GLU H H 9.44 0.01 1 643 76 76 GLU N N 118.8 0.2 1 644 76 76 GLU CA C 54.6 0.3 1 645 76 76 GLU HA H 4.58 0.01 1 646 76 76 GLU CB C 32.9 0.3 1 647 76 76 GLU HB2 H 1.96 0.01 1 648 76 76 GLU HB3 H 1.84 0.01 1 649 76 76 GLU CG C 36.2 0.3 1 650 76 76 GLU HG2 H 2.1 0.01 1 651 76 76 GLU HG3 H 2.24 0.01 1 652 77 77 LEU H H 8.9 0.01 1 653 77 77 LEU N N 123.2 0.2 1 654 77 77 LEU CA C 55.2 0.3 1 655 77 77 LEU HA H 4.71 0.01 1 656 77 77 LEU CB C 42.3 0.3 1 657 77 77 LEU HB2 H 1.93 0.01 1 658 77 77 LEU HB3 H 1.29 0.01 1 659 77 77 LEU HD1 H 1.0 0.01 1 660 77 77 LEU HD2 H 1.0 0.01 1 661 77 77 LEU HG H 1.42 0.01 1 662 78 78 LEU H H 9.21 0.01 1 663 78 78 LEU N N 125.4 0.2 1 664 78 78 LEU CA C 55.7 0.3 1 665 78 78 LEU HA H 4.49 0.01 1 666 78 78 LEU CB C 42 0.3 1 667 78 78 LEU HB2 H 1.49 0.01 1 668 78 78 LEU HB3 H 1.64 0.01 1 669 78 78 LEU CD1 C 27.3 0.3 1 670 78 78 LEU HD1 H 0.77 0.01 1 671 78 78 LEU CD2 C 27.3 0.3 1 672 78 78 LEU HD2 H 0.81 0.01 1 673 79 79 GLU H H 7.67 0.01 1 674 79 79 GLU N N 112.6 0.2 1 675 79 79 GLU CA C 55.1 0.3 1 676 79 79 GLU HA H 4.67 0.01 1 677 79 79 GLU CB C 33.6 0.3 1 678 79 79 GLU HB2 H 1.95 0.01 1 679 79 79 GLU HB3 H 2.07 0.01 1 680 79 79 GLU CG C 35.1 0.3 1 681 79 79 GLU HG2 H 2.17 0.01 1 682 79 79 GLU HG3 H 2.17 0.01 1 683 80 80 LYS H H 8.44 0.01 1 684 80 80 LYS N N 116.3 0.2 1 685 80 80 LYS CA C 55.6 0.3 1 686 80 80 LYS HA H 5.37 0.01 1 687 80 80 LYS CB C 33.6 0.3 1 688 80 80 LYS HB2 H 1.82 0.01 1 689 80 80 LYS HB3 H 1.82 0.01 1 690 80 80 LYS CG C 25.5 0.3 1 691 80 80 LYS HG2 H 1.41 0.01 1 692 80 80 LYS HG3 H 1.41 0.01 1 693 80 80 LYS CD C 24.7 0.3 1 694 80 80 LYS HD2 H 1.33 0.01 1 695 80 80 LYS HD3 H 1.33 0.01 1 696 80 80 LYS CE C 42 0.3 1 697 80 80 LYS HE2 H 2.99 0.01 1 698 80 80 LYS HE3 H 2.99 0.01 1 699 81 81 SER H H 8.85 0.01 1 700 81 81 SER N N 111.1 0.2 1 701 81 81 SER CA C 57.8 0.3 1 702 81 81 SER HA H 4.84 0.01 1 703 81 81 SER CB C 65.4 0.3 1 704 81 81 SER HB2 H 3.87 0.01 1 705 81 81 SER HB3 H 3.84 0.01 1 706 82 82 GLY H H 8.58 0.01 1 707 82 82 GLY N N 106.1 0.2 1 708 82 82 GLY CA C 44.7 0.3 1 709 82 82 GLY HA2 H 4.68 0.01 2 710 82 82 GLY HA3 H 4.04 0.01 2 711 83 83 GLU H H 8.55 0.01 1 712 83 83 GLU N N 115.7 0.2 1 713 83 83 GLU CA C 55.8 0.3 1 714 83 83 GLU HA H 5.12 0.01 1 715 83 83 GLU CB C 36.5 0.3 1 716 83 83 GLU HB2 H 2.02 0.01 1 717 83 83 GLU HB3 H 1.96 0.01 1 718 83 83 GLU CG C 36.5 0.3 1 719 83 83 GLU HG2 H 2.21 0.01 1 720 83 83 GLU HG3 H 2.21 0.01 1 721 84 84 THR H H 8.9 0.01 1 722 84 84 THR N N 116.8 0.2 1 723 84 84 THR CA C 58.9 0.3 1 724 84 84 THR HA H 4.69 0.01 1 725 84 84 THR CB C 68.9 0.3 1 726 84 84 THR HB H 3.87 0.01 1 727 85 85 GLY H H 7.79 0.01 1 728 85 85 GLY N N 107.1 0.2 1 729 85 85 GLY CA C 46.2 0.3 1 730 85 85 GLY HA2 H 4.3 0.01 1 731 85 85 GLY HA3 H 4.07 0.01 1 732 86 86 ILE H H 10.24 0.01 1 733 86 86 ILE N N 120.8 0.2 1 734 86 86 ILE CA C 59.4 0.3 1 735 86 86 ILE HA H 4.6 0.01 1 736 86 86 ILE CB C 41.6 0.3 1 737 86 86 ILE HB H 1.8 0.01 1 738 86 86 ILE CG2 C 20.7 0.3 1 739 86 86 ILE HG2 H 0.81 0.01 1 740 86 86 ILE CG1 C 28.1 0.3 1 741 86 86 ILE HG12 H 1.04 0.01 1 742 86 86 ILE HG13 H 0.99 0.01 1 743 86 86 ILE CD1 C 15.8 0.3 1 744 86 86 ILE HD1 H 0.74 0.01 1 745 87 87 GLU H H 8.03 0.01 1 746 87 87 GLU N N 116.1 0.2 1 747 87 87 GLU CA C 56.6 0.3 1 748 87 87 GLU HA H 4.02 0.01 1 749 87 87 GLU CB C 29 0.3 1 750 87 87 GLU HB2 H 1.86 0.01 1 751 87 87 GLU HB3 H 1.86 0.01 1 752 87 87 GLU CG C 38.1 0.3 1 753 87 87 GLU HG2 H 2.04 0.01 1 754 87 87 GLU HG3 H 2.04 0.01 1 755 88 88 GLU H H 8.44 0.01 1 756 88 88 GLU N N 127.2 0.2 1 757 88 88 GLU CA C 56.3 0.3 1 758 88 88 GLU HA H 4.36 0.01 1 759 88 88 GLU CB C 31.2 0.3 1 760 88 88 GLU HB2 H 2.53 0.01 1 761 88 88 GLU HB3 H 2.53 0.01 1 762 88 88 GLU CG C 42.5 0.3 1 763 88 88 GLU HG2 H 1.75 0.01 1 764 88 88 GLU HG3 H 1.38 0.01 1 765 89 89 GLY H H 7.74 0.01 1 766 89 89 GLY N N 100.8 0.2 1 767 89 89 GLY CA C 44 0.3 1 768 89 89 GLY HA2 H 4.68 0.01 2 769 89 89 GLY HA3 H 3.62 0.01 2 770 90 90 CYS H H 10.38 0.01 1 771 90 90 CYS N N 118.6 0.2 1 772 90 90 CYS CA C 56.9 0.3 1 773 90 90 CYS HA H 5.86 0.01 1 774 90 90 CYS CB C 32.6 0.3 1 775 90 90 CYS HB2 H 3.42 0.01 1 776 90 90 CYS HB3 H 3.11 0.01 1 777 91 91 LEU H H 10.07 0.01 1 778 91 91 LEU N N 128.0 0.2 1 779 91 91 LEU CA C 56.6 0.3 1 780 91 91 LEU HA H 4.36 0.01 1 781 91 91 LEU CB C 42.7 0.3 1 782 91 91 LEU HB2 H 2.83 0.01 1 783 91 91 LEU HB3 H 2.83 0.01 1 784 92 92 SER H H 9.38 0.01 1 785 92 92 SER N N 110.4 0.2 1 786 92 92 SER CA C 60.7 0.3 1 787 92 92 SER HA H 5.12 0.01 1 788 92 92 SER CB C 65.7 0.3 1 789 92 92 SER HB2 H 4.3 0.01 1 790 92 92 SER HB3 H 4.56 0.01 1 791 93 93 ILE H H 7.74 0.01 1 792 93 93 ILE N N 115.9 0.2 1 793 93 93 ILE CA C 59 0.3 1 794 93 93 ILE HA H 4.72 0.01 1 795 93 93 ILE CB C 34.5 0.3 1 796 93 93 ILE HB H 2.44 0.01 1 797 93 93 ILE CG2 C 23.5 0.3 1 798 93 93 ILE HG2 H 0.89 0.01 1 799 93 93 ILE CG1 C 31.3 0.3 1 800 93 93 ILE HG12 H 2.24 0.01 1 801 93 93 ILE HG13 H 1.97 0.01 1 802 94 94 PRO CA C 64.4 0.3 1 803 94 94 PRO CB C 31.3 . 1 804 95 95 GLU H H 8.9 0.01 1 805 95 95 GLU N N 112.9 0.2 1 806 95 95 GLU CA C 59.3 0.3 1 807 95 95 GLU HA H 3.97 0.01 1 808 95 95 GLU CB C 27.5 0.3 1 809 95 95 GLU HB2 H 2.3 0.01 1 810 95 95 GLU HB3 H 2.3 0.01 1 811 96 96 GLN H H 7.71 0.01 1 812 96 96 GLN N N 115.8 0.2 1 813 96 96 GLN CA C 55.6 0.3 1 814 96 96 GLN HA H 4.75 0.01 1 815 96 96 GLN CB C 30.9 0.3 1 816 96 96 GLN HB2 H 2.43 0.01 1 817 96 96 GLN HB3 H 2.25 0.01 1 818 96 96 GLN CG C 29.2 0.3 1 819 96 96 GLN HG2 H 2.01 0.01 1 820 96 96 GLN HG3 H 2.01 0.01 1 821 97 97 ARG H H 8.45 0.01 1 822 97 97 ARG N N 120.0 0.2 1 823 97 97 ARG CA C 54.5 0.3 1 824 97 97 ARG HA H 5.52 0.01 1 825 97 97 ARG CB C 34.1 0.3 1 826 97 97 ARG HB2 H 1.60 0.01 1 827 97 97 ARG HB3 H 1.60 0.01 1 828 97 97 ARG CG C 29 0.3 1 829 97 97 ARG HG2 H 1.58 0.01 1 830 97 97 ARG HG3 H 1.58 0.01 1 831 97 97 ARG CD C 43.5 0.3 1 832 97 97 ARG HD2 H 3.14 0.01 1 833 97 97 ARG HD3 H 3.22 0.01 1 834 98 98 ALA H H 8.41 0.01 1 835 98 98 ALA N N 120.0 0.2 1 836 98 98 ALA CA C 52.5 0.3 1 837 98 98 ALA HA H 4.63 0.01 1 838 98 98 ALA CB C 22.7 0.3 1 839 98 98 ALA HB H 1.47 0.01 1 840 99 99 LEU H H 8.31 0.01 1 841 99 99 LEU N N 121.2 0.2 1 842 99 99 LEU CA C 54.8 0.3 1 843 99 99 LEU HA H 4.67 0.01 1 844 99 99 LEU CB C 42 0.3 1 845 99 99 LEU HB2 H 1.65 0.01 1 846 99 99 LEU HB3 H 1.65 0.01 1 847 99 99 LEU CG C 29.3 0.3 1 848 99 99 LEU CD1 C 27.7 0.3 1 849 99 99 LEU HD1 H 1.01 0.01 1 850 99 99 LEU CD2 C 27.7 0.3 1 851 99 99 LEU HD2 H 0.93 0.01 1 852 99 99 LEU HG H 1.40 0.01 1 853 100 100 VAL H H 7.25 0.01 1 854 100 100 VAL N N 122.3 0.2 1 855 100 100 VAL CA C 58.1 0.3 1 856 100 100 VAL HA H 4.6 0.01 1 857 100 100 VAL CB C 34.2 0.3 1 858 100 100 VAL HB H 1.99 0.01 1 859 100 100 VAL CG1 C 23.6 0.3 1 860 100 100 VAL HG1 H 0.92 0.01 1 861 100 100 VAL CG2 C 22.5 0.3 1 862 100 100 VAL HG2 H 0.62 0.01 1 863 101 101 PRO CA C 62.7 0.3 1 864 101 101 PRO HA H 4.72 0.01 1 865 101 101 PRO CB C 30.7 0.3 1 866 102 102 ARG H H 8.4 0.01 1 867 102 102 ARG N N 120.3 0.2 1 868 102 102 ARG CA C 52.9 0.3 1 869 102 102 ARG HA H 4.52 0.01 1 870 102 102 ARG CB C 34.7 0.3 1 871 102 102 ARG HB2 H 1.65 0.01 1 872 102 102 ARG HB3 H 1.41 0.01 1 873 102 102 ARG CG C 28.3 0.3 1 874 102 102 ARG HG2 H 1.57 0.01 1 875 102 102 ARG HG3 H 1.82 0.01 1 876 102 102 ARG CD C 43.6 0.3 1 877 102 102 ARG HD2 H 2.7 0.01 1 878 102 102 ARG HD3 H 3.18 0.01 1 879 103 103 ALA H H 8.71 0.01 1 880 103 103 ALA N N 119.9 0.2 1 881 103 103 ALA CA C 51.2 0.3 1 882 103 103 ALA HA H 4.7 0.01 1 883 103 103 ALA CB C 17.9 0.3 1 884 103 103 ALA HB H 1.27 0.01 1 885 104 104 GLU H H 7.1 0.01 1 886 104 104 GLU N N 118.3 0.2 1 887 104 104 GLU CA C 57 0.3 1 888 104 104 GLU HA H 4.07 0.01 1 889 104 104 GLU CB C 30.8 0.3 1 890 104 104 GLU HB2 H 1.76 0.01 1 891 104 104 GLU HB3 H 2.19 0.01 1 892 104 104 GLU CG C 36.6 0.3 1 893 104 104 GLU HG2 H 2.33 0.01 1 894 104 104 GLU HG3 H 2.33 0.01 1 895 105 105 LYS H H 8.19 0.01 1 896 105 105 LYS N N 112.6 0.2 1 897 105 105 LYS CA C 53.9 0.3 1 898 105 105 LYS HA H 5.26 0.01 1 899 105 105 LYS CB C 35 0.3 1 900 105 105 LYS HB2 H 1.62 0.01 1 901 105 105 LYS HB3 H 1.76 0.01 1 902 105 105 LYS HG2 H 1.58 0.01 1 903 105 105 LYS HG3 H 1.58 0.01 1 904 105 105 LYS CD C 27.1 0.3 1 905 105 105 LYS HD2 H 1.35 0.01 1 906 105 105 LYS HD3 H 1.35 0.01 1 907 105 105 LYS CE C 41.3 0.3 1 908 105 105 LYS HE2 H 2.91 0.01 1 909 105 105 LYS HE3 H 2.91 0.01 1 910 106 106 VAL H H 8.52 0.01 1 911 106 106 VAL N N 109.2 0.2 1 912 106 106 VAL CA C 58.2 0.3 1 913 106 106 VAL HA H 5.22 0.01 1 914 106 106 VAL CB C 35 0.3 1 915 106 106 VAL HB H 2.04 0.01 1 916 106 106 VAL CG1 C 21.3 0.3 1 917 106 106 VAL HG1 H 0.79 0.01 1 918 106 106 VAL CG2 C 24.6 0.3 1 919 106 106 VAL HG2 H 0.83 0.01 1 920 107 107 LYS H H 8.61 0.01 1 921 107 107 LYS N N 120.7 0.2 1 922 107 107 LYS CA C 54.8 0.3 1 923 107 107 LYS HA H 5.57 0.01 1 924 107 107 LYS CB C 35.2 0.3 1 925 107 107 LYS HB2 H 1.84 0.01 1 926 107 107 LYS HB3 H 1.84 0.01 1 927 107 107 LYS CG C 27.8 0.3 1 928 107 107 LYS HG2 H 1.32 0.01 1 929 107 107 LYS HG3 H 1.32 0.01 1 930 107 107 LYS HD2 H 1.43 0.01 1 931 107 107 LYS HD3 H 1.43 0.01 1 932 107 107 LYS CE C 41.8 0.3 1 933 107 107 LYS HE2 H 2.90 0.01 1 934 107 107 LYS HE3 H 2.97 0.01 1 935 108 108 ILE H H 9.17 0.01 1 936 108 108 ILE N N 119.4 0.2 1 937 108 108 ILE CA C 57.1 0.3 1 938 108 108 ILE HA H 5.43 0.01 1 939 108 108 ILE CB C 41.7 0.3 1 940 108 108 ILE HB H 1.86 0.01 1 941 108 108 ILE CG2 C 20.7 0.3 1 942 108 108 ILE HG2 H 0.85 0.01 1 943 108 108 ILE CG1 C 25.3 0.3 1 944 108 108 ILE HG12 H 1.42 0.01 1 945 108 108 ILE HG13 H 1.16 0.01 1 946 108 108 ILE CD1 C 16.8 0.3 1 947 108 108 ILE HD1 H 0.75 0.01 1 948 109 109 ARG H H 8.59 0.01 1 949 109 109 ARG N N 118.6 0.2 1 950 109 109 ARG CA C 53.8 0.3 1 951 109 109 ARG HA H 5.28 0.01 1 952 109 109 ARG CB C 32.9 0.3 1 953 109 109 ARG HB2 H 1.65 0.01 1 954 109 109 ARG HB3 H 1.58 0.01 1 955 109 109 ARG CG C 29.3 0.3 1 956 109 109 ARG HG2 H 1.71 0.01 1 957 109 109 ARG HG3 H 1.82 0.01 1 958 109 109 ARG CD C 43.2 0.3 1 959 109 109 ARG HD2 H 3.23 0.01 1 960 109 109 ARG HD3 H 3.23 0.01 1 961 110 110 ALA H H 8.43 0.01 1 962 110 110 ALA N N 122.5 0.2 1 963 110 110 ALA CA C 50.6 0.3 1 964 110 110 ALA HA H 4.52 0.01 1 965 110 110 ALA CB C 21.4 0.3 1 966 110 110 ALA HB H 1.01 0.01 1 967 111 111 LEU H H 9.19 0.01 1 968 111 111 LEU N N 114.1 0.2 1 969 111 111 LEU CA C 52.9 0.3 1 970 111 111 LEU HA H 5.18 0.01 1 971 111 111 LEU CB C 43.2 0.3 1 972 111 111 LEU HB2 H 1.73 0.01 1 973 111 111 LEU HB3 H 1.18 0.01 1 974 111 111 LEU CG C 29 0.3 1 975 111 111 LEU CD1 C 24 0.3 1 976 111 111 LEU HD1 H 0.86 0.01 1 977 111 111 LEU CD2 C 27.3 0.3 1 978 111 111 LEU HD2 H 0.75 0.01 1 979 111 111 LEU HG H 1.67 0.01 1 980 112 112 ASP H H 8.57 0.01 1 981 112 112 ASP N N 117.1 0.2 1 982 112 112 ASP CA C 51.5 0.3 1 983 112 112 ASP HA H 4.91 0.01 1 984 112 112 ASP CB C 40.4 0.3 1 985 112 112 ASP HB2 H 2.8 0.01 1 986 112 112 ASP HB3 H 3.45 0.01 1 987 113 113 ARG H H 8.14 0.01 1 988 113 113 ARG N N 111.4 0.2 1 989 113 113 ARG CA C 58.7 0.3 1 990 113 113 ARG HA H 3.92 0.01 1 991 113 113 ARG CB C 29.2 0.3 1 992 113 113 ARG HB2 H 2.91 0.01 1 993 113 113 ARG HB3 H 2.80 0.01 1 994 113 113 ARG CG C 29.5 0.3 1 995 113 113 ARG HG2 H 2.18 0.01 1 996 113 113 ARG HG3 H 2.16 0.01 1 997 113 113 ARG CD C 42.3 0.3 1 998 113 113 ARG HD2 H 3.31 0.01 1 999 113 113 ARG HD3 H 3.31 0.01 1 1000 114 114 ASP H H 8.15 0.01 1 1001 114 114 ASP N N 112.1 0.2 1 1002 114 114 ASP CA C 54.2 0.3 1 1003 114 114 ASP HA H 4.76 0.01 1 1004 114 114 ASP CB C 41.4 0.3 1 1005 114 114 ASP HB2 H 2.8 0.01 1 1006 114 114 ASP HB3 H 2.9 0.01 1 1007 115 115 GLY H H 8.72 0.01 1 1008 115 115 GLY N N 107.1 0.2 1 1009 115 115 GLY CA C 45.3 0.3 1 1010 115 115 GLY HA2 H 4.28 0.01 2 1011 115 115 GLY HA3 H 3.57 0.01 2 1012 116 116 LYS H H 8.71 0.01 1 1013 116 116 LYS N N 120.6 0.2 1 1014 116 116 LYS CA C 53.1 0.3 1 1015 116 116 LYS HA H 4.89 0.01 1 1016 116 116 LYS CB C 31.3 0.3 1 1017 116 116 LYS HB2 H 2.15 0.01 1 1018 116 116 LYS HB3 H 2.15 0.01 1 1019 116 116 LYS CG C 26.8 0.3 1 1020 116 116 LYS HG2 H 1.59 0.01 1 1021 116 116 LYS HG3 H 1.50 0.01 1 1022 116 116 LYS CD C 30.8 0.3 1 1023 116 116 LYS HD2 H 1.79 0.01 1 1024 116 116 LYS HD3 H 1.81 0.01 1 1025 116 116 LYS CE C 43.2 0.3 1 1026 116 116 LYS HE2 H 3.07 0.01 1 1027 116 116 LYS HE3 H 3.16 0.01 1 1028 117 117 PRO CA C 62.3 0.3 1 1029 117 117 PRO HA H 5.43 0.01 1 1030 117 117 PRO CB C 31.9 0.3 1 1031 117 117 PRO HB2 H 2.2 0.01 1 1032 117 117 PRO HB3 H 1.99 0.01 1 1033 117 117 PRO HG2 H 2.03 0.01 1 1034 117 117 PRO HG3 H 2.08 0.01 1 1035 117 117 PRO CD C 50.8 0.3 1 1036 117 117 PRO HD2 H 3.85 0.01 1 1037 117 117 PRO HD3 H 4.06 0.01 1 1038 118 118 PHE H H 9.3 0.01 1 1039 118 118 PHE N N 116.6 0.2 1 1040 118 118 PHE CA C 56.1 0.3 1 1041 118 118 PHE HA H 5.01 0.01 1 1042 118 118 PHE CB C 40.6 0.3 1 1043 118 118 PHE HB2 H 3.14 0.01 1 1044 118 118 PHE HB3 H 3.36 0.01 1 1045 119 119 GLU H H 8.39 0.01 1 1046 119 119 GLU N N 115.3 0.2 1 1047 119 119 GLU CA C 54.1 0.3 1 1048 119 119 GLU HA H 5.27 0.01 1 1049 119 119 GLU CB C 32.9 0.3 1 1050 119 119 GLU HB2 H 1.92 0.01 1 1051 119 119 GLU HB3 H 2.3 0.01 1 1052 119 119 GLU CG C 37.2 0.3 1 1053 119 119 GLU HG2 H 2.1 0.01 1 1054 119 119 GLU HG3 H 2.26 0.01 1 1055 120 120 LEU H H 8.91 0.01 1 1056 120 120 LEU N N 121.6 0.2 1 1057 120 120 LEU CA C 54 0.3 1 1058 120 120 LEU HA H 4.86 0.01 1 1059 120 120 LEU CB C 46.7 0.3 1 1060 120 120 LEU HB2 H 1.63 0.01 1 1061 120 120 LEU HB3 H 1.68 0.01 1 1062 120 120 LEU CG C 29 0.3 1 1063 120 120 LEU CD1 C 27.4 0.3 1 1064 120 120 LEU HD1 H 0.93 0.01 1 1065 120 120 LEU CD2 C 26.4 0.3 1 1066 120 120 LEU HD2 H 1.07 0.01 1 1067 120 120 LEU HG H 1.51 0.01 1 1068 121 121 GLU H H 8.75 0.01 1 1069 121 121 GLU N N 124.5 0.2 1 1070 121 121 GLU CA C 55.1 0.3 1 1071 121 121 GLU HA H 5.15 0.01 1 1072 121 121 GLU CB C 30.9 0.3 1 1073 121 121 GLU HB2 H 2.08 0.01 1 1074 121 121 GLU HB3 H 1.92 0.01 1 1075 121 121 GLU CG C 37.2 0.3 1 1076 121 121 GLU HG2 H 2.22 0.01 1 1077 121 121 GLU HG3 H 2.22 0.01 1 1078 122 122 ALA H H 9.1 0.01 1 1079 122 122 ALA N N 123.8 0.2 1 1080 122 122 ALA CA C 50.2 0.3 1 1081 122 122 ALA HA H 4.98 0.01 1 1082 122 122 ALA CB C 22.5 0.3 1 1083 122 122 ALA HB H 1.2 0.01 1 1084 123 123 ASP H H 8.34 0.01 1 1085 123 123 ASP N N 117.2 0.2 1 1086 123 123 ASP CA C 51.6 0.3 1 1087 123 123 ASP HA H 4.81 0.01 1 1088 123 123 ASP CB C 43.1 0.3 1 1089 123 123 ASP HB2 H 3.02 0.01 1 1090 123 123 ASP HB3 H 2.68 0.01 1 1091 124 124 GLY H H 8.32 0.01 1 1092 124 124 GLY N N 104.3 0.2 1 1093 124 124 GLY CA C 46.1 0.3 1 1094 124 124 GLY HA2 H 4.01 0.01 2 1095 124 124 GLY HA3 H 3.95 0.01 2 1096 125 125 LEU CA C 57.8 0.3 1 1097 125 125 LEU CB C 41.8 0.3 1 1098 126 126 LEU H H 8.76 0.01 1 1099 126 126 LEU N N 116.1 0.2 1 1100 126 126 LEU CA C 58 0.3 1 1101 126 126 LEU HA H 4.1 0.01 1 1102 126 126 LEU CB C 40.3 0.3 1 1103 126 126 LEU HB2 H 2.2 0.01 1 1104 126 126 LEU HB3 H 1.8 0.01 1 1105 126 126 LEU CG C 26.9 0.3 1 1106 126 126 LEU CD1 C 25.5 0.3 1 1107 126 126 LEU HD1 H 1.08 0.01 1 1108 126 126 LEU CD2 C 24 0.3 1 1109 126 126 LEU HD2 H 0.93 0.01 1 1110 126 126 LEU HG H 1.52 0.01 1 1111 127 127 ALA H H 7.24 0.01 1 1112 127 127 ALA N N 116.3 0.2 1 1113 127 127 ALA CA C 55 0.3 1 1114 127 127 ALA HA H 3.72 0.01 1 1115 127 127 ALA CB C 17.4 0.3 1 1116 127 127 ALA HB H 1.27 0.01 1 1117 128 128 ILE H H 7.76 0.01 1 1118 128 128 ILE N N 119.2 0.2 1 1119 128 128 ILE CA C 65.9 0.3 1 1120 128 128 ILE HA H 3.4 0.01 1 1121 128 128 ILE CB C 37.4 0.3 1 1122 128 128 ILE HB H 1.9 0.01 1 1123 128 128 ILE CG2 C 19.7 0.3 1 1124 128 128 ILE HG2 H 0.92 0.01 1 1125 128 128 ILE HG12 H 1.79 0.01 1 1126 128 128 ILE HG13 H 1.79 0.01 1 1127 128 128 ILE CD1 C 19.3 0.3 1 1128 128 128 ILE HD1 H 0.84 0.01 1 1129 129 129 CYS H H 8.9 0.01 1 1130 129 129 CYS N N 117.5 0.2 1 1131 129 129 CYS CA C 61.9 0.3 1 1132 129 129 CYS HA H 4.67 0.01 1 1133 129 129 CYS CB C 26 0.3 1 1134 129 129 CYS HB2 H 3.86 0.01 1 1135 129 129 CYS HB3 H 3.86 0.01 1 1136 130 130 ILE H H 8.83 0.01 1 1137 130 130 ILE N N 115.2 0.2 1 1138 130 130 ILE CA C 67.5 0.3 1 1139 130 130 ILE HA H 3.36 0.01 1 1140 130 130 ILE CB C 37.4 0.3 1 1141 130 130 ILE HB H 1.80 0.01 1 1142 131 131 GLN H H 7.5 0.01 1 1143 131 131 GLN N N 115.0 0.2 1 1144 131 131 GLN CA C 59.5 0.3 1 1145 131 131 GLN HA H 3.96 0.01 1 1146 131 131 GLN CB C 30.4 0.3 1 1147 131 131 GLN HB2 H 2.16 0.01 1 1148 131 131 GLN HB3 H 2.22 0.01 1 1149 131 131 GLN CG C 36.5 0.3 1 1150 131 131 GLN HG2 H 2.49 0.01 1 1151 131 131 GLN HG3 H 2.49 0.01 1 1152 131 131 GLN HE21 H 6.68 0.01 1 1153 131 131 GLN HE22 H 7.25 0.01 1 1154 132 132 HIS H H 8.48 0.01 1 1155 132 132 HIS N N 117.2 0.2 1 1156 132 132 HIS CA C 59.7 0.3 1 1157 132 132 HIS HA H 4.14 0.01 1 1158 132 132 HIS CB C 27.7 0.3 1 1159 132 132 HIS HB2 H 3.43 0.01 1 1160 132 132 HIS HB3 H 3.14 0.01 1 1161 133 133 GLU H H 9.02 0.01 1 1162 133 133 GLU N N 113.7 0.2 1 1163 133 133 GLU CA C 57.4 0.3 1 1164 133 133 GLU HA H 5.22 0.01 1 1165 133 133 GLU CB C 27.6 0.3 1 1166 133 133 GLU HB2 H 2.05 0.01 1 1167 133 133 GLU HB3 H 2.3 0.01 1 1168 134 134 MET H H 9.23 0.01 1 1169 134 134 MET N N 116.4 0.2 1 1170 134 134 MET CA C 60.6 0.3 1 1171 134 134 MET HA H 4.7 0.01 1 1172 134 134 MET CB C 30.9 0.3 1 1173 134 134 MET HB2 H 2.19 0.01 1 1174 134 134 MET HB3 H 2.1 0.01 1 1175 134 134 MET HG2 H 2.86 0.01 1 1176 134 134 MET HG3 H 2.86 0.01 1 1177 134 134 MET HE H 2.36 0.01 1 1178 135 135 ASP H H 8.23 0.01 1 1179 135 135 ASP N N 118.1 0.2 1 1180 135 135 ASP CA C 56.2 0.3 1 1181 135 135 ASP HA H 4.5 0.01 1 1182 135 135 ASP CB C 38.1 0.3 1 1183 135 135 ASP HB2 H 2.47 0.01 1 1184 135 135 ASP HB3 H 2.94 0.01 1 1185 136 136 HIS H H 7.38 0.01 1 1186 136 136 HIS N N 114.9 0.2 1 1187 136 136 HIS CA C 59.8 0.3 1 1188 136 136 HIS HA H 4.7 0.01 1 1189 136 136 HIS CB C 29.0 0.3 1 1190 136 136 HIS HB2 H 3.92 0.01 1 1191 136 136 HIS HB3 H 2.76 0.01 1 1192 137 137 LEU H H 7.29 0.01 1 1193 137 137 LEU N N 109.3 0.2 1 1194 137 137 LEU CA C 56 0.3 1 1195 137 137 LEU HA H 4.85 0.01 1 1196 137 137 LEU CB C 42.8 0.3 1 1197 137 137 LEU HB2 H 2.32 0.01 1 1198 137 137 LEU HB3 H 1.67 0.01 1 1199 137 137 LEU CD1 C 24.5 0.3 1 1200 137 137 LEU HD1 H 1.36 0.01 1 1201 137 137 LEU CD2 C 27.7 0.3 1 1202 137 137 LEU HD2 H 1.36 0.01 1 1203 138 138 VAL H H 7.68 0.01 1 1204 138 138 VAL N N 109.2 0.2 1 1205 138 138 VAL CA C 60.2 0.3 1 1206 138 138 VAL HA H 4.77 0.01 1 1207 138 138 VAL CB C 29.3 0.3 1 1208 138 138 VAL HB H 2.65 0.01 1 1209 138 138 VAL CG1 C 23.5 0.3 1 1210 138 138 VAL HG1 H 1.1 0.01 1 1211 138 138 VAL CG2 C 23.5 0.3 1 1212 138 138 VAL HG2 H 1.1 0.01 1 1213 139 139 GLY H H 8.03 0.01 1 1214 139 139 GLY N N 107.7 0.2 1 1215 139 139 GLY CA C 45.7 0.3 1 1216 139 139 GLY HA2 H 4.19 0.01 1 1217 139 139 GLY HA3 H 3.75 0.01 1 1218 140 140 LYS H H 8.12 0.01 1 1219 140 140 LYS N N 117.7 0.2 1 1220 140 140 LYS CA C 55.1 0.3 1 1221 140 140 LYS HA H 4.36 0.01 1 1222 140 140 LYS CB C 33.7 0.3 1 1223 140 140 LYS HB2 H 1.54 0.01 1 1224 140 140 LYS HB3 H 1.40 0.01 1 1225 140 140 LYS CG C 23.9 0.3 1 1226 140 140 LYS HG2 H 1.15 0.01 1 1227 140 140 LYS HG3 H 1.22 0.01 1 1228 140 140 LYS CD C 24.2 0.3 1 1229 140 140 LYS HD2 H 0.95 0.01 1 1230 140 140 LYS HD3 H 0.95 0.01 1 1231 140 140 LYS CE C 40.8 0.3 1 1232 140 140 LYS HE2 H 2.51 0.01 1 1233 140 140 LYS HE3 H 2.63 0.01 1 1234 141 141 LEU H H 8.04 0.01 1 1235 141 141 LEU N N 122.2 0.2 1 1236 141 141 LEU CA C 51.8 0.3 1 1237 141 141 LEU HA H 4.51 0.01 1 1238 141 141 LEU CB C 44.3 0.3 1 1239 141 141 LEU HB2 H 1.47 0.01 1 1240 141 141 LEU HB3 H 1.42 0.01 1 1241 141 141 LEU CG C 29.4 0.3 1 1242 141 141 LEU CD1 C 24.5 0.3 1 1243 141 141 LEU HD1 H 0.88 0.01 1 1244 141 141 LEU CD2 C 24.5 0.3 1 1245 141 141 LEU HD2 H 0.83 0.01 1 1246 141 141 LEU HG H 1.59 0.01 1 1247 142 142 PHE H H 9.3 0.01 1 1248 142 142 PHE N N 118.0 0.2 1 1249 142 142 PHE CA C 60.7 0.3 1 1250 142 142 PHE HA H 5.02 0.01 1 1251 142 142 PHE CB C 36.2 0.3 1 1252 142 142 PHE HB2 H 4.56 0.01 1 1253 142 142 PHE HB3 H 4.29 0.01 1 1254 143 143 MET H H 5.5 0.01 1 1255 143 143 MET N N 112.4 0.2 1 1256 143 143 MET CA C 55.5 0.3 1 1257 143 143 MET HA H 4.1 0.01 1 1258 143 143 MET CB C 44.9 0.3 1 1259 143 143 MET HB2 H 1.64 0.01 1 1260 143 143 MET HB3 H 1.80 0.01 1 1261 143 143 MET CG C 31.4 0.3 1 1262 143 143 MET HG2 H 2.19 0.01 1 1263 143 143 MET HG3 H 2.19 0.01 1 1264 144 144 ASP H H 8.2 0.01 1 1265 144 144 ASP N N 119.0 0.2 1 1266 144 144 ASP CA C 54.3 0.3 1 1267 144 144 ASP HA H 4.32 0.01 1 1268 144 144 ASP CB C 40.9 0.3 1 1269 144 144 ASP HB2 H 2.60 0.01 1 1270 144 144 ASP HB3 H 2.60 0.01 1 1271 145 145 TYR H H 7.42 0.01 1 1272 145 145 TYR N N 112.5 0.2 1 1273 145 145 TYR CA C 60 0.3 1 1274 145 145 TYR HA H 4.42 0.01 1 1275 145 145 TYR CB C 38 0.3 1 1276 145 145 TYR HB2 H 3.34 0.01 1 1277 145 145 TYR HB3 H 3.04 0.01 1 1278 146 146 LEU H H 7.44 0.01 1 1279 146 146 LEU N N 117.3 0.2 1 1280 146 146 LEU CA C 54.8 0.3 1 1281 146 146 LEU HA H 4.58 0.01 1 1282 146 146 LEU CB C 41 0.3 1 1283 146 146 LEU HB2 H 1.83 0.01 1 1284 146 146 LEU HB3 H 1.83 0.01 1 1285 146 146 LEU CG C 33 0.3 1 1286 146 146 LEU CD1 C 27.5 0.3 1 1287 146 146 LEU HD1 H 1.02 0.01 1 1288 146 146 LEU CD2 C 25 0.3 1 1289 146 146 LEU HD2 H 0.98 0.01 1 1290 146 146 LEU HG H 1.83 0.01 1 1291 147 147 SER H H 7.6 0.01 1 1292 147 147 SER N N 118.2 0.2 1 1293 147 147 SER CA C 59.8 0.3 1 1294 147 147 SER HA H 4.34 0.01 1 1295 147 147 SER CB C 64.5 0.3 1 1296 147 147 SER HB2 H 3.9 0.01 1 1297 147 147 SER HB3 H 3.9 0.01 1 stop_ save_