data_16126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of HypA protein ; _BMRB_accession_number 16126 _BMRB_flat_file_name bmr16126.str _Entry_type original _Submission_date 2009-01-20 _Accession_date 2009-01-20 _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 Xia Wei . . 2 Li Hongyan . . 3 Sze Kong-hung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 675 "13C chemical shifts" 498 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-08-07 update BMRB 'completed entry citation' 2009-07-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a nickel chaperone, HypA, from Helicobacter pylori reveals two distinct metal binding sites' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19621959 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xia Wei . . 2 Li Hongyan . . 3 Sze Kong-hung . . 4 Sun Hongzhe . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 131 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10031 _Page_last 10040 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HypA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HypA $HypA Zn $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HypA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HypA _Molecular_mass 13365.460 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GSMHEYSVVSSLIALCEEHA KKNQAHKIERVVVGIGERSA MDKSLFVSAFETFREESLVC KDAILDIVDEKVELECKDCS HVFKPNALDYGVCEKCHSKN VIITQGNEMRLLSLEMLAE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 HIS 5 GLU 6 TYR 7 SER 8 VAL 9 VAL 10 SER 11 SER 12 LEU 13 ILE 14 ALA 15 LEU 16 CYS 17 GLU 18 GLU 19 HIS 20 ALA 21 LYS 22 LYS 23 ASN 24 GLN 25 ALA 26 HIS 27 LYS 28 ILE 29 GLU 30 ARG 31 VAL 32 VAL 33 VAL 34 GLY 35 ILE 36 GLY 37 GLU 38 ARG 39 SER 40 ALA 41 MET 42 ASP 43 LYS 44 SER 45 LEU 46 PHE 47 VAL 48 SER 49 ALA 50 PHE 51 GLU 52 THR 53 PHE 54 ARG 55 GLU 56 GLU 57 SER 58 LEU 59 VAL 60 CYS 61 LYS 62 ASP 63 ALA 64 ILE 65 LEU 66 ASP 67 ILE 68 VAL 69 ASP 70 GLU 71 LYS 72 VAL 73 GLU 74 LEU 75 GLU 76 CYS 77 LYS 78 ASP 79 CYS 80 SER 81 HIS 82 VAL 83 PHE 84 LYS 85 PRO 86 ASN 87 ALA 88 LEU 89 ASP 90 TYR 91 GLY 92 VAL 93 CYS 94 GLU 95 LYS 96 CYS 97 HIS 98 SER 99 LYS 100 ASN 101 VAL 102 ILE 103 ILE 104 THR 105 GLN 106 GLY 107 ASN 108 GLU 109 MET 110 ARG 111 LEU 112 LEU 113 SER 114 LEU 115 GLU 116 MET 117 LEU 118 ALA 119 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KDX "Solution Structure Of Hypa Protein" 100.00 119 100.00 100.00 8.56e-79 DBJ BAJ55092 "hydrogenase nickel incorporation protein [Helicobacter pylori F16]" 98.32 117 97.44 100.00 2.56e-76 DBJ BAJ56561 "hydrogenase nickel incorporation protein [Helicobacter pylori F30]" 98.32 117 99.15 100.00 5.73e-77 DBJ BAJ58417 "hydrogenase nickel incorporation protein [Helicobacter pylori F32]" 98.32 117 98.29 100.00 9.57e-77 DBJ BAJ59961 "hydrogenase nickel incorporation protein [Helicobacter pylori F57]" 98.32 117 99.15 100.00 5.73e-77 DBJ BAM96786 "hydrogenase nickel incorporation protein [Helicobacter pylori OK113]" 98.32 117 99.15 100.00 5.73e-77 EMBL CAJ99986 "hydrogenase expression/formation protein [Helicobacter acinonychis str. Sheeba]" 98.32 117 98.29 100.00 9.57e-77 EMBL CAX29022 "Hydrogenase and urease maturation protein [Helicobacter pylori B38]" 98.32 117 100.00 100.00 3.11e-77 EMBL CBI66635 "hydrogenase nickel incorporation protein HypA [Helicobacter pylori B8]" 98.32 117 98.29 100.00 8.49e-77 GB AAD06365 "Hydrogenase expression/formation protein [Helicobacter pylori J99]" 98.32 117 100.00 100.00 3.11e-77 GB AAD07910 "hydrogenase expression/formation protein (hypA) [Helicobacter pylori 26695]" 98.32 117 100.00 100.00 3.11e-77 GB ABF84919 "hydrogenase and urease maturation protein [Helicobacter pylori HPAG1]" 98.32 117 100.00 100.00 3.11e-77 GB ACD47943 "hydrogenase nickel incorporation protein [Helicobacter pylori Shi470]" 98.32 117 99.15 100.00 5.73e-77 GB ACI27578 "hydrogenase and urease maturation protein [Helicobacter pylori G27]" 98.32 117 100.00 100.00 3.11e-77 REF NP_207663 "hydrogenase nickel incorporation protein HypA [Helicobacter pylori 26695]" 98.32 117 100.00 100.00 3.11e-77 REF WP_000545266 "hydrogenase expression protein HupH [Helicobacter pylori]" 98.32 117 98.29 99.15 6.19e-76 REF WP_000545267 "hydrogenase expression protein HupH [Helicobacter pylori]" 98.32 117 97.44 99.15 1.10e-75 REF WP_000545269 "hydrogenase/urease nickel incorporation protein HypA [Helicobacter pylori]" 98.32 117 99.15 100.00 1.58e-76 REF WP_000545270 "hydrogenase/urease nickel incorporation protein HypA [Helicobacter pylori]" 98.32 117 98.29 100.00 3.25e-76 SP P0A0U4 "RecName: Full=Hydrogenase/urease nickel incorporation protein HypA" 98.32 117 100.00 100.00 3.11e-77 SP P0A0U5 "RecName: Full=Hydrogenase/urease nickel incorporation protein HypA" 98.32 117 100.00 100.00 3.11e-77 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 21:04:59 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 _Strain _Gene_mnemonic $HypA 'Helicobacter pylori' 210 Bacteria . Helicobacter pylori 26695 hypA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $HypA 'recombinant technology' . Escherichia coli BL21 DE3 pGBHIS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_HypA _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HypA 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C-15N_HypA save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C-15N_HypA save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N_HypA save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C-15N_HypA save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_HypA save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_HypA save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C-15N_HypA save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N_HypA save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C-15N_HypA save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N_HypA save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm -0.121 internal indirect . . . 0.251 DSS H 1 'methyl protons' ppm -0.121 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm -0.121 internal indirect . . . 0.101 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $13C-15N_HypA stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HypA _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 GLY HA2 H 3.863 0.002 2 2 1 1 GLY HA3 H 3.863 0.002 2 3 1 1 GLY CA C 43.788 0.012 1 4 2 2 SER HA H 4.544 0.005 1 5 2 2 SER HB2 H 3.885 0.002 2 6 2 2 SER HB3 H 3.885 0.002 2 7 2 2 SER CA C 58.424 0.022 1 8 2 2 SER CB C 64.017 0.019 1 9 3 3 MET HE H 2.026 0.002 . 10 3 3 MET CE C 17.077 0.033 1 11 4 4 HIS HA H 4.504 0.011 1 12 4 4 HIS HB2 H 3.214 0.008 2 13 4 4 HIS HB3 H 3.102 0.007 2 14 4 4 HIS HD2 H 7.001 0.009 1 15 4 4 HIS C C 175.043 0.017 1 16 4 4 HIS CA C 58.574 0.025 1 17 4 4 HIS CB C 30.859 0.045 1 18 5 5 GLU H H 10.002 0.008 1 19 5 5 GLU HA H 3.831 0.011 1 20 5 5 GLU HB2 H 2.028 0.013 2 21 5 5 GLU HB3 H 1.626 0.007 2 22 5 5 GLU HG2 H 2.352 0.008 2 23 5 5 GLU HG3 H 2.825 0.010 2 24 5 5 GLU C C 173.758 0.007 1 25 5 5 GLU CA C 61.822 0.089 1 26 5 5 GLU CB C 28.884 0.120 1 27 5 5 GLU CG C 38.509 0.103 1 28 5 5 GLU N N 120.850 0.060 1 29 6 6 TYR H H 8.163 0.004 1 30 6 6 TYR HA H 4.066 0.008 1 31 6 6 TYR HB2 H 3.176 0.011 2 32 6 6 TYR HB3 H 3.176 0.011 2 33 6 6 TYR HD1 H 7.032 0.012 3 34 6 6 TYR HD2 H 7.032 0.012 3 35 6 6 TYR HE1 H 6.794 0.010 3 36 6 6 TYR HE2 H 6.794 0.010 3 37 6 6 TYR C C 173.754 0.047 1 38 6 6 TYR CA C 61.029 0.058 1 39 6 6 TYR CB C 37.391 0.065 1 40 6 6 TYR CD1 C 132.568 0.026 3 41 6 6 TYR CE1 C 118.332 0.063 3 42 6 6 TYR N N 117.171 0.060 1 43 7 7 SER H H 7.929 0.008 1 44 7 7 SER HA H 4.265 0.005 1 45 7 7 SER HB2 H 4.062 0.009 2 46 7 7 SER HB3 H 4.062 0.009 2 47 7 7 SER C C 174.434 0.041 1 48 7 7 SER CA C 61.471 0.140 1 49 7 7 SER CB C 62.686 0.019 1 50 7 7 SER N N 116.417 0.063 1 51 8 8 VAL H H 8.088 0.007 1 52 8 8 VAL HA H 3.795 0.007 1 53 8 8 VAL HB H 2.143 0.011 1 54 8 8 VAL HG1 H 0.959 0.007 . 55 8 8 VAL HG2 H 1.054 0.010 . 56 8 8 VAL C C 172.652 0.004 1 57 8 8 VAL CA C 66.036 0.053 1 58 8 8 VAL CB C 31.811 0.088 1 59 8 8 VAL CG1 C 22.268 0.016 2 60 8 8 VAL CG2 C 22.547 0.044 2 61 8 8 VAL N N 122.514 0.029 1 62 9 9 VAL H H 8.255 0.011 1 63 9 9 VAL HA H 3.539 0.009 1 64 9 9 VAL HB H 1.944 0.009 1 65 9 9 VAL HG1 H 0.766 0.006 . 66 9 9 VAL HG2 H 0.619 0.006 . 67 9 9 VAL C C 174.142 0.014 1 68 9 9 VAL CA C 67.201 0.041 1 69 9 9 VAL CB C 30.859 0.092 1 70 9 9 VAL CG1 C 22.414 0.047 2 71 9 9 VAL CG2 C 24.263 0.071 2 72 9 9 VAL N N 120.829 0.095 1 73 10 10 SER H H 8.179 0.007 1 74 10 10 SER HA H 3.726 0.018 1 75 10 10 SER HB2 H 3.733 0.023 2 76 10 10 SER HB3 H 3.733 0.023 2 77 10 10 SER C C 173.669 0.000 1 78 10 10 SER CA C 62.397 0.117 1 79 10 10 SER CB C 62.470 0.132 1 80 10 10 SER N N 115.937 0.094 1 81 11 11 SER H H 7.860 0.004 1 82 11 11 SER HA H 4.312 0.012 1 83 11 11 SER HB2 H 4.035 0.021 2 84 11 11 SER HB3 H 4.035 0.021 2 85 11 11 SER C C 174.888 0.086 1 86 11 11 SER CA C 61.863 0.028 1 87 11 11 SER CB C 62.638 0.032 1 88 11 11 SER N N 117.940 0.042 1 89 12 12 LEU H H 8.197 0.007 1 90 12 12 LEU HA H 4.331 0.016 1 91 12 12 LEU HB2 H 1.637 0.009 2 92 12 12 LEU HB3 H 1.637 0.009 2 93 12 12 LEU HD1 H 1.000 0.006 . 94 12 12 LEU HD2 H 0.918 0.007 . 95 12 12 LEU HG H 1.624 0.005 1 96 12 12 LEU C C 172.791 0.006 1 97 12 12 LEU CA C 58.035 0.053 1 98 12 12 LEU CB C 42.062 0.137 1 99 12 12 LEU CD1 C 24.385 0.199 2 100 12 12 LEU CD2 C 23.896 0.000 2 101 12 12 LEU CG C 28.396 0.048 1 102 12 12 LEU N N 125.411 0.066 1 103 13 13 ILE H H 8.689 0.005 1 104 13 13 ILE HA H 3.654 0.008 1 105 13 13 ILE HB H 1.932 0.010 1 106 13 13 ILE HD1 H 0.521 0.009 . 107 13 13 ILE HG12 H 1.180 0.009 2 108 13 13 ILE HG13 H 1.565 0.010 2 109 13 13 ILE HG2 H 0.883 0.006 . 110 13 13 ILE C C 173.945 0.028 1 111 13 13 ILE CA C 65.287 0.056 1 112 13 13 ILE CB C 36.843 0.057 1 113 13 13 ILE CD1 C 12.095 0.038 1 114 13 13 ILE CG1 C 29.744 0.042 1 115 13 13 ILE CG2 C 16.702 0.069 1 116 13 13 ILE N N 121.352 0.029 1 117 14 14 ALA H H 7.692 0.007 1 118 14 14 ALA HA H 4.218 0.016 1 119 14 14 ALA HB H 1.532 0.005 . 120 14 14 ALA C C 170.805 0.023 1 121 14 14 ALA CA C 55.484 0.113 1 122 14 14 ALA CB C 17.698 0.070 1 123 14 14 ALA N N 121.374 0.023 1 124 15 15 LEU H H 8.040 0.005 1 125 15 15 LEU HA H 4.253 0.012 1 126 15 15 LEU HB2 H 1.897 0.009 2 127 15 15 LEU HB3 H 2.030 0.008 2 128 15 15 LEU HD1 H 0.965 0.008 . 129 15 15 LEU HG H 1.683 0.005 1 130 15 15 LEU C C 171.818 0.006 1 131 15 15 LEU CA C 58.208 0.083 1 132 15 15 LEU CB C 42.286 0.061 1 133 15 15 LEU CD1 C 25.506 0.082 2 134 15 15 LEU CG C 27.289 0.013 1 135 15 15 LEU N N 121.328 0.030 1 136 16 16 CYS H H 8.587 0.006 1 137 16 16 CYS HA H 3.954 0.006 1 138 16 16 CYS HB2 H 3.404 0.009 2 139 16 16 CYS HB3 H 2.436 0.010 2 140 16 16 CYS C C 174.494 0.007 1 141 16 16 CYS CA C 64.933 0.060 1 142 16 16 CYS CB C 26.960 0.023 1 143 16 16 CYS N N 118.908 0.097 1 144 17 17 GLU H H 8.576 0.004 1 145 17 17 GLU HA H 3.806 0.009 1 146 17 17 GLU HB2 H 2.008 0.009 2 147 17 17 GLU HB3 H 2.311 0.013 2 148 17 17 GLU HG2 H 2.647 0.011 2 149 17 17 GLU HG3 H 2.647 0.011 2 150 17 17 GLU C C 172.225 0.009 1 151 17 17 GLU CA C 60.306 0.080 1 152 17 17 GLU CB C 29.130 0.083 1 153 17 17 GLU CG C 37.375 0.124 1 154 17 17 GLU N N 118.419 0.045 1 155 18 18 GLU H H 8.156 0.003 1 156 18 18 GLU HA H 4.115 0.005 1 157 18 18 GLU HB2 H 2.209 0.006 2 158 18 18 GLU HB3 H 2.209 0.006 2 159 18 18 GLU HG2 H 2.317 0.005 2 160 18 18 GLU HG3 H 2.317 0.005 2 161 18 18 GLU C C 172.241 0.007 1 162 18 18 GLU CA C 59.507 0.057 1 163 18 18 GLU CB C 29.335 0.056 1 164 18 18 GLU CG C 36.185 0.145 1 165 18 18 GLU N N 121.603 0.062 1 166 19 19 HIS H H 8.379 0.009 1 167 19 19 HIS HA H 4.174 0.010 1 168 19 19 HIS HB2 H 3.105 0.007 2 169 19 19 HIS HB3 H 2.876 0.007 2 170 19 19 HIS HD2 H 6.864 0.007 1 171 19 19 HIS HE1 H 7.763 0.006 1 172 19 19 HIS C C 172.511 0.018 1 173 19 19 HIS CA C 60.525 0.102 1 174 19 19 HIS CB C 31.354 0.122 1 175 19 19 HIS CE1 C 138.546 0.000 1 176 19 19 HIS N N 119.634 0.060 1 177 19 19 HIS ND1 N 224.731 0.000 1 178 19 19 HIS NE2 N 179.175 0.102 1 179 20 20 ALA H H 8.568 0.007 1 180 20 20 ALA HA H 4.143 0.011 1 181 20 20 ALA HB H 1.441 0.007 . 182 20 20 ALA C C 172.155 0.014 1 183 20 20 ALA CA C 55.716 0.088 1 184 20 20 ALA CB C 17.682 0.091 1 185 20 20 ALA N N 122.453 0.043 1 186 21 21 LYS H H 8.055 0.010 1 187 21 21 LYS HA H 4.128 0.009 1 188 21 21 LYS HB2 H 1.992 0.014 2 189 21 21 LYS HB3 H 1.992 0.014 2 190 21 21 LYS HD2 H 1.732 0.011 2 191 21 21 LYS HD3 H 1.732 0.011 2 192 21 21 LYS HE2 H 2.974 0.011 2 193 21 21 LYS HE3 H 2.974 0.011 2 194 21 21 LYS HG2 H 1.464 0.005 2 195 21 21 LYS HG3 H 1.593 0.007 2 196 21 21 LYS C C 170.753 0.003 1 197 21 21 LYS CA C 59.469 0.052 1 198 21 21 LYS CB C 32.369 0.119 1 199 21 21 LYS CD C 29.299 0.070 1 200 21 21 LYS CE C 42.046 0.049 1 201 21 21 LYS CG C 25.088 0.020 1 202 21 21 LYS N N 118.604 0.026 1 203 22 22 LYS H H 8.092 0.009 1 204 22 22 LYS HA H 4.100 0.012 1 205 22 22 LYS HB2 H 1.904 0.010 2 206 22 22 LYS HB3 H 1.904 0.010 2 207 22 22 LYS HD2 H 1.630 0.004 2 208 22 22 LYS HD3 H 1.630 0.004 2 209 22 22 LYS HE2 H 2.922 0.011 2 210 22 22 LYS HE3 H 2.922 0.011 2 211 22 22 LYS HG2 H 1.513 0.038 2 212 22 22 LYS HG3 H 1.483 0.002 2 213 22 22 LYS C C 174.300 0.028 1 214 22 22 LYS CA C 58.920 0.065 1 215 22 22 LYS CB C 32.406 0.049 1 216 22 22 LYS CD C 29.216 0.079 1 217 22 22 LYS CE C 41.819 0.000 1 218 22 22 LYS CG C 25.099 0.003 1 219 22 22 LYS N N 119.468 0.052 1 220 23 23 ASN H H 7.461 0.007 1 221 23 23 ASN HA H 4.710 0.014 1 222 23 23 ASN HB2 H 2.853 0.006 2 223 23 23 ASN HB3 H 2.503 0.011 2 224 23 23 ASN C C 178.526 0.010 1 225 23 23 ASN CA C 53.514 0.063 1 226 23 23 ASN CB C 40.124 0.044 1 227 23 23 ASN N N 115.166 0.023 1 228 24 24 GLN H H 7.879 0.004 1 229 24 24 GLN HA H 3.927 0.007 1 230 24 24 GLN HB2 H 2.241 0.006 2 231 24 24 GLN HB3 H 2.241 0.006 2 232 24 24 GLN HE21 H 7.570 0.003 2 233 24 24 GLN HE22 H 6.784 0.001 2 234 24 24 GLN HG2 H 2.318 0.005 2 235 24 24 GLN HG3 H 2.318 0.005 2 236 24 24 GLN C C 177.284 0.015 1 237 24 24 GLN CA C 57.083 0.066 1 238 24 24 GLN CB C 26.400 0.061 1 239 24 24 GLN CG C 34.574 0.027 1 240 24 24 GLN N N 116.046 0.035 1 241 24 24 GLN NE2 N 112.379 0.017 1 242 25 25 ALA H H 8.491 0.005 1 243 25 25 ALA HA H 4.600 0.009 1 244 25 25 ALA HB H 1.325 0.011 . 245 25 25 ALA C C 174.729 0.011 1 246 25 25 ALA CA C 51.416 0.055 1 247 25 25 ALA CB C 21.350 0.101 1 248 25 25 ALA N N 120.372 0.069 1 249 26 26 HIS H H 8.476 0.009 1 250 26 26 HIS HA H 4.736 0.011 1 251 26 26 HIS HB2 H 3.128 0.007 2 252 26 26 HIS HB3 H 3.128 0.007 2 253 26 26 HIS HD2 H 7.005 0.011 1 254 26 26 HIS C C 176.751 0.015 1 255 26 26 HIS CA C 56.211 0.110 1 256 26 26 HIS CB C 31.838 0.090 1 257 26 26 HIS CD2 C 119.606 0.000 1 258 26 26 HIS N N 117.648 0.059 1 259 27 27 LYS H H 7.540 0.011 1 260 27 27 LYS HA H 4.766 0.018 1 261 27 27 LYS HB2 H 1.705 0.011 2 262 27 27 LYS HB3 H 1.705 0.011 2 263 27 27 LYS HD2 H 1.708 0.012 2 264 27 27 LYS HD3 H 1.708 0.012 2 265 27 27 LYS HE2 H 2.966 0.009 2 266 27 27 LYS HE3 H 3.015 0.016 2 267 27 27 LYS HG2 H 1.372 0.012 2 268 27 27 LYS HG3 H 1.209 0.007 2 269 27 27 LYS C C 176.918 0.011 1 270 27 27 LYS CA C 55.877 0.074 1 271 27 27 LYS CB C 36.796 0.040 1 272 27 27 LYS CD C 29.376 0.099 1 273 27 27 LYS CE C 42.122 0.022 1 274 27 27 LYS CG C 24.947 0.033 1 275 27 27 LYS N N 116.451 0.069 1 276 28 28 ILE H H 8.320 0.008 1 277 28 28 ILE HA H 4.319 0.008 1 278 28 28 ILE HB H 1.824 0.011 1 279 28 28 ILE HG12 H 1.004 0.004 2 280 28 28 ILE HG13 H 1.398 0.009 2 281 28 28 ILE HG2 H 0.849 0.007 . 282 28 28 ILE C C 176.921 0.022 1 283 28 28 ILE CA C 60.552 0.079 1 284 28 28 ILE CB C 38.843 0.095 1 285 28 28 ILE N N 123.140 0.104 1 286 29 29 GLU H H 9.001 0.009 1 287 29 29 GLU HA H 4.446 0.007 1 288 29 29 GLU HB2 H 1.806 0.010 2 289 29 29 GLU HB3 H 1.964 0.009 2 290 29 29 GLU HG2 H 2.138 0.006 2 291 29 29 GLU HG3 H 2.138 0.006 2 292 29 29 GLU C C 174.406 0.020 1 293 29 29 GLU CA C 57.363 0.064 1 294 29 29 GLU CB C 31.761 0.043 1 295 29 29 GLU CG C 32.789 0.000 1 296 29 29 GLU N N 125.872 0.066 1 297 30 30 ARG H H 7.654 0.022 1 298 30 30 ARG HA H 5.282 0.010 1 299 30 30 ARG HB2 H 1.719 0.010 2 300 30 30 ARG HB3 H 1.524 0.009 2 301 30 30 ARG HD2 H 2.989 0.007 2 302 30 30 ARG HD3 H 3.177 0.007 2 303 30 30 ARG HE H 7.582 0.003 1 304 30 30 ARG HG2 H 1.454 0.009 2 305 30 30 ARG HG3 H 1.230 0.010 2 306 30 30 ARG C C 178.750 0.019 1 307 30 30 ARG CA C 55.558 0.053 1 308 30 30 ARG CB C 34.774 0.067 1 309 30 30 ARG CD C 43.101 0.085 1 310 30 30 ARG N N 119.436 0.038 1 311 30 30 ARG NE N 83.692 0.000 1 312 31 31 VAL H H 9.234 0.016 1 313 31 31 VAL HA H 4.397 0.007 1 314 31 31 VAL HB H 1.833 0.010 1 315 31 31 VAL HG1 H 0.924 0.008 . 316 31 31 VAL HG2 H 0.765 0.008 . 317 31 31 VAL C C 178.662 0.010 1 318 31 31 VAL CA C 60.882 0.061 1 319 31 31 VAL CB C 34.494 0.118 1 320 31 31 VAL CG1 C 21.707 0.013 2 321 31 31 VAL CG2 C 22.294 0.008 2 322 31 31 VAL N N 127.428 0.043 1 323 32 32 VAL H H 8.626 0.004 1 324 32 32 VAL HA H 5.039 0.013 1 325 32 32 VAL HB H 2.044 0.006 1 326 32 32 VAL HG1 H 0.777 0.004 . 327 32 32 VAL HG2 H 0.772 0.006 . 328 32 32 VAL C C 175.519 0.017 1 329 32 32 VAL CA C 60.917 0.086 1 330 32 32 VAL CB C 31.892 0.073 1 331 32 32 VAL CG1 C 21.390 0.081 2 332 32 32 VAL N N 126.581 0.050 1 333 33 33 VAL H H 8.802 0.008 1 334 33 33 VAL HA H 4.917 0.013 1 335 33 33 VAL HB H 1.871 0.009 1 336 33 33 VAL HG1 H 0.787 0.006 . 337 33 33 VAL HG2 H 0.785 0.005 . 338 33 33 VAL C C 178.038 0.009 1 339 33 33 VAL CA C 58.975 0.044 1 340 33 33 VAL CB C 35.109 0.122 1 341 33 33 VAL CG1 C 22.325 0.024 2 342 33 33 VAL CG2 C 22.229 0.074 2 343 33 33 VAL N N 122.994 0.043 1 344 34 34 GLY H H 9.535 0.007 1 345 34 34 GLY HA2 H 5.187 0.010 2 346 34 34 GLY HA3 H 3.404 0.007 2 347 34 34 GLY C C 178.060 0.007 1 348 34 34 GLY CA C 44.108 0.060 1 349 34 34 GLY N N 112.269 0.038 1 350 35 35 ILE H H 8.761 0.006 1 351 35 35 ILE HA H 4.340 0.009 1 352 35 35 ILE HB H 1.472 0.009 1 353 35 35 ILE HD1 H 0.180 0.010 . 354 35 35 ILE HG12 H 1.234 0.006 2 355 35 35 ILE HG13 H 0.636 0.011 2 356 35 35 ILE HG2 H 0.720 0.007 . 357 35 35 ILE C C 174.823 0.007 1 358 35 35 ILE CA C 60.287 0.151 1 359 35 35 ILE CB C 39.357 0.065 1 360 35 35 ILE CD1 C 12.325 0.045 1 361 35 35 ILE CG1 C 28.047 0.045 1 362 35 35 ILE CG2 C 17.055 0.035 1 363 35 35 ILE N N 123.848 0.063 1 364 36 36 GLY H H 8.439 0.013 1 365 36 36 GLY HA2 H 3.321 0.006 2 366 36 36 GLY HA3 H 4.444 0.011 2 367 36 36 GLY C C 175.743 0.006 1 368 36 36 GLY CA C 46.389 0.026 1 369 36 36 GLY N N 117.219 0.027 1 370 37 37 GLU H H 8.756 0.004 1 371 37 37 GLU HA H 4.277 0.009 1 372 37 37 GLU HB2 H 2.023 0.005 2 373 37 37 GLU HB3 H 2.185 0.006 2 374 37 37 GLU HG2 H 2.231 0.020 2 375 37 37 GLU HG3 H 2.410 0.005 2 376 37 37 GLU C C 174.413 0.022 1 377 37 37 GLU CA C 58.568 0.097 1 378 37 37 GLU CB C 29.809 0.098 1 379 37 37 GLU CG C 36.285 0.041 1 380 37 37 GLU N N 124.260 0.031 1 381 38 38 ARG H H 8.483 0.008 1 382 38 38 ARG HA H 4.594 0.009 1 383 38 38 ARG HB2 H 1.603 0.006 2 384 38 38 ARG HB3 H 2.111 0.008 2 385 38 38 ARG HD2 H 3.136 0.006 2 386 38 38 ARG HD3 H 3.136 0.006 2 387 38 38 ARG HE H 7.645 0.000 1 388 38 38 ARG HG2 H 1.587 0.007 2 389 38 38 ARG HG3 H 1.587 0.007 2 390 38 38 ARG C C 175.250 0.009 1 391 38 38 ARG CA C 54.916 0.102 1 392 38 38 ARG CB C 29.706 0.061 1 393 38 38 ARG CD C 43.145 0.040 1 394 38 38 ARG CG C 27.782 0.102 1 395 38 38 ARG N N 117.248 0.076 1 396 38 38 ARG NE N 83.734 0.000 1 397 39 39 SER H H 7.630 0.006 1 398 39 39 SER HA H 4.139 0.006 1 399 39 39 SER HB2 H 3.808 0.006 2 400 39 39 SER HB3 H 3.657 0.003 2 401 39 39 SER C C 176.694 0.010 1 402 39 39 SER CA C 59.524 0.084 1 403 39 39 SER CB C 64.248 0.211 1 404 39 39 SER N N 115.086 0.065 1 405 40 40 ALA H H 8.667 0.005 1 406 40 40 ALA HA H 4.267 0.005 1 407 40 40 ALA HB H 1.435 0.004 . 408 40 40 ALA C C 174.406 0.005 1 409 40 40 ALA CA C 52.641 0.047 1 410 40 40 ALA CB C 17.976 0.084 1 411 40 40 ALA N N 126.133 0.046 1 412 41 41 MET H H 7.793 0.006 1 413 41 41 MET HA H 4.389 0.010 1 414 41 41 MET HB2 H 1.987 0.008 2 415 41 41 MET HB3 H 1.760 0.008 2 416 41 41 MET HE H 1.853 0.012 . 417 41 41 MET HG2 H 2.336 0.006 2 418 41 41 MET HG3 H 2.462 0.011 2 419 41 41 MET C C 176.689 0.014 1 420 41 41 MET CA C 55.965 0.069 1 421 41 41 MET CB C 34.761 0.079 1 422 41 41 MET CE C 17.361 0.010 1 423 41 41 MET CG C 31.985 0.128 1 424 41 41 MET N N 117.758 0.060 1 425 42 42 ASP H H 9.667 0.011 1 426 42 42 ASP HA H 4.706 0.010 1 427 42 42 ASP HB2 H 2.925 0.005 2 428 42 42 ASP HB3 H 2.611 0.004 2 429 42 42 ASP C C 174.559 0.010 1 430 42 42 ASP CA C 53.363 0.050 1 431 42 42 ASP CB C 41.740 0.054 1 432 42 42 ASP N N 125.565 0.071 1 433 43 43 LYS H H 8.928 0.005 1 434 43 43 LYS HA H 3.752 0.008 1 435 43 43 LYS HB2 H 1.892 0.005 2 436 43 43 LYS HB3 H 1.824 0.006 2 437 43 43 LYS HD2 H 1.728 0.005 2 438 43 43 LYS HD3 H 1.657 0.008 2 439 43 43 LYS HE2 H 2.877 0.012 2 440 43 43 LYS HE3 H 2.877 0.012 2 441 43 43 LYS HG2 H 1.574 0.009 2 442 43 43 LYS HG3 H 1.265 0.007 2 443 43 43 LYS C C 173.737 0.011 1 444 43 43 LYS CA C 60.966 0.043 1 445 43 43 LYS CB C 32.585 0.022 1 446 43 43 LYS CD C 29.617 0.082 1 447 43 43 LYS CE C 41.348 0.044 1 448 43 43 LYS CG C 26.177 0.083 1 449 43 43 LYS N N 127.256 0.039 1 450 44 44 SER H H 8.327 0.004 1 451 44 44 SER HA H 4.009 0.008 1 452 44 44 SER HB2 H 4.000 0.008 2 453 44 44 SER HB3 H 4.000 0.008 2 454 44 44 SER C C 174.032 0.042 1 455 44 44 SER CA C 62.461 0.139 1 456 44 44 SER CB C 62.281 0.085 1 457 44 44 SER N N 114.797 0.038 1 458 45 45 LEU H H 7.878 0.007 1 459 45 45 LEU HA H 4.254 0.006 1 460 45 45 LEU HB2 H 1.770 0.008 2 461 45 45 LEU HB3 H 1.579 0.009 2 462 45 45 LEU HD1 H 0.992 0.010 . 463 45 45 LEU HD2 H 0.925 0.010 . 464 45 45 LEU HG H 1.591 0.004 1 465 45 45 LEU C C 172.915 0.002 1 466 45 45 LEU CA C 57.128 0.083 1 467 45 45 LEU CB C 41.738 0.031 1 468 45 45 LEU CD1 C 24.774 0.030 2 469 45 45 LEU CD2 C 23.925 0.117 2 470 45 45 LEU CG C 28.429 0.000 1 471 45 45 LEU N N 124.570 0.061 1 472 46 46 PHE H H 8.343 0.008 1 473 46 46 PHE HA H 3.882 0.007 1 474 46 46 PHE HB2 H 3.354 0.011 2 475 46 46 PHE HB3 H 2.985 0.010 2 476 46 46 PHE HD1 H 7.019 0.005 3 477 46 46 PHE HD2 H 7.019 0.005 3 478 46 46 PHE HE1 H 7.008 0.003 3 479 46 46 PHE HE2 H 7.008 0.003 3 480 46 46 PHE C C 175.104 0.011 1 481 46 46 PHE CA C 61.820 0.062 1 482 46 46 PHE CB C 40.047 0.055 1 483 46 46 PHE CD1 C 128.675 0.035 3 484 46 46 PHE CE1 C 130.672 0.093 3 485 46 46 PHE N N 121.059 0.083 1 486 47 47 VAL H H 8.370 0.006 1 487 47 47 VAL HA H 3.466 0.005 1 488 47 47 VAL HB H 2.170 0.007 1 489 47 47 VAL HG1 H 1.179 0.005 . 490 47 47 VAL HG2 H 1.019 0.005 . 491 47 47 VAL C C 173.353 0.002 1 492 47 47 VAL CA C 67.220 0.035 1 493 47 47 VAL CB C 31.927 0.113 1 494 47 47 VAL CG1 C 23.436 0.042 2 495 47 47 VAL CG2 C 21.313 0.037 2 496 47 47 VAL N N 118.023 0.018 1 497 48 48 SER H H 7.967 0.009 1 498 48 48 SER HA H 4.268 0.007 1 499 48 48 SER HB2 H 3.994 0.009 2 500 48 48 SER HB3 H 3.994 0.009 2 501 48 48 SER C C 174.187 0.020 1 502 48 48 SER CA C 61.789 0.086 1 503 48 48 SER CB C 62.761 0.054 1 504 48 48 SER N N 114.372 0.038 1 505 49 49 ALA H H 8.489 0.005 1 506 49 49 ALA HA H 3.931 0.006 1 507 49 49 ALA HB H 1.154 0.010 . 508 49 49 ALA C C 172.626 0.008 1 509 49 49 ALA CA C 55.067 0.079 1 510 49 49 ALA CB C 17.587 0.023 1 511 49 49 ALA N N 124.199 0.051 1 512 50 50 PHE H H 8.510 0.006 1 513 50 50 PHE HA H 3.763 0.009 1 514 50 50 PHE HB2 H 3.205 0.010 2 515 50 50 PHE HB3 H 2.658 0.008 2 516 50 50 PHE HD1 H 7.174 0.049 3 517 50 50 PHE HD2 H 7.174 0.049 3 518 50 50 PHE HE1 H 7.005 0.006 3 519 50 50 PHE HE2 H 7.005 0.006 3 520 50 50 PHE C C 174.923 0.012 1 521 50 50 PHE CA C 63.098 0.052 1 522 50 50 PHE CB C 39.465 0.105 1 523 50 50 PHE CD1 C 131.070 0.000 3 524 50 50 PHE CE1 C 131.207 0.198 3 525 50 50 PHE N N 120.967 0.030 1 526 51 51 GLU H H 8.561 0.006 1 527 51 51 GLU HA H 3.717 0.008 1 528 51 51 GLU HB2 H 2.096 0.007 2 529 51 51 GLU HB3 H 2.282 0.007 2 530 51 51 GLU HG2 H 2.275 0.006 2 531 51 51 GLU HG3 H 2.767 0.008 2 532 51 51 GLU C C 173.002 0.011 1 533 51 51 GLU CA C 59.750 0.062 1 534 51 51 GLU CB C 29.330 0.066 1 535 51 51 GLU CG C 37.220 0.065 1 536 51 51 GLU N N 116.915 0.017 1 537 52 52 THR H H 7.759 0.008 1 538 52 52 THR HA H 4.090 0.009 1 539 52 52 THR HB H 4.012 0.009 1 540 52 52 THR HG2 H 1.007 0.007 . 541 52 52 THR C C 174.897 0.002 1 542 52 52 THR CA C 65.899 0.082 1 543 52 52 THR CB C 69.172 0.122 1 544 52 52 THR CG2 C 21.226 0.095 1 545 52 52 THR N N 114.348 0.036 1 546 53 53 PHE H H 8.725 0.005 1 547 53 53 PHE HA H 4.335 0.009 1 548 53 53 PHE HB2 H 2.709 0.008 2 549 53 53 PHE HB3 H 2.996 0.013 2 550 53 53 PHE HD1 H 7.157 0.017 3 551 53 53 PHE HD2 H 7.157 0.017 3 552 53 53 PHE HE1 H 7.228 0.001 3 553 53 53 PHE HE2 H 7.228 0.001 3 554 53 53 PHE C C 172.389 0.006 1 555 53 53 PHE CA C 60.011 0.045 1 556 53 53 PHE CB C 38.244 0.054 1 557 53 53 PHE CD1 C 130.873 0.000 3 558 53 53 PHE CE1 C 129.799 0.000 3 559 53 53 PHE N N 120.493 0.030 1 560 54 54 ARG H H 8.579 0.007 1 561 54 54 ARG HA H 3.626 0.007 1 562 54 54 ARG HD2 H 2.913 0.006 2 563 54 54 ARG HD3 H 3.184 0.008 2 564 54 54 ARG HE H 7.213 0.012 1 565 54 54 ARG C C 175.195 0.026 1 566 54 54 ARG CA C 59.252 0.053 1 567 54 54 ARG CB C 26.544 0.000 1 568 54 54 ARG CD C 44.030 0.049 1 569 54 54 ARG N N 119.132 0.024 1 570 54 54 ARG NE N 86.870 0.000 1 571 55 55 GLU H H 6.758 0.005 1 572 55 55 GLU HA H 3.983 0.007 1 573 55 55 GLU HB2 H 2.001 0.008 2 574 55 55 GLU HB3 H 2.143 0.012 2 575 55 55 GLU HG2 H 2.483 0.009 2 576 55 55 GLU HG3 H 2.332 0.010 2 577 55 55 GLU C C 174.356 0.014 1 578 55 55 GLU CA C 58.002 0.060 1 579 55 55 GLU CB C 29.865 0.058 1 580 55 55 GLU CG C 36.049 0.086 1 581 55 55 GLU N N 115.466 0.026 1 582 56 56 GLU H H 7.245 0.008 1 583 56 56 GLU HA H 4.294 0.006 1 584 56 56 GLU HB2 H 1.866 0.007 2 585 56 56 GLU HB3 H 2.274 0.007 2 586 56 56 GLU HG2 H 2.267 0.013 2 587 56 56 GLU HG3 H 2.267 0.013 2 588 56 56 GLU C C 175.946 0.006 1 589 56 56 GLU CA C 55.827 0.085 1 590 56 56 GLU CB C 30.030 0.072 1 591 56 56 GLU CG C 36.212 0.062 1 592 56 56 GLU N N 114.653 0.022 1 593 57 57 SER H H 7.405 0.005 1 594 57 57 SER HA H 4.707 0.008 1 595 57 57 SER HB2 H 3.675 0.008 2 596 57 57 SER HB3 H 3.675 0.008 2 597 57 57 SER C C 176.895 0.032 1 598 57 57 SER CA C 55.456 0.077 1 599 57 57 SER CB C 64.059 0.050 1 600 57 57 SER N N 114.312 0.037 1 601 58 58 LEU H H 8.819 0.004 1 602 58 58 LEU HA H 4.120 0.009 1 603 58 58 LEU HB2 H 1.677 0.011 2 604 58 58 LEU HB3 H 1.787 0.008 2 605 58 58 LEU HD1 H 0.923 0.006 . 606 58 58 LEU HD2 H 0.979 0.006 . 607 58 58 LEU HG H 1.766 0.007 1 608 58 58 LEU C C 172.006 0.016 1 609 58 58 LEU CA C 58.438 0.084 1 610 58 58 LEU CB C 41.839 0.058 1 611 58 58 LEU CD1 C 23.638 0.117 2 612 58 58 LEU CD2 C 24.708 0.052 2 613 58 58 LEU CG C 27.193 0.037 1 614 58 58 LEU N N 129.477 0.035 1 615 59 59 VAL H H 7.929 0.004 1 616 59 59 VAL HA H 4.305 0.006 1 617 59 59 VAL HB H 1.965 0.008 1 618 59 59 VAL HG1 H 1.026 0.005 . 619 59 59 VAL HG2 H 0.906 0.007 . 620 59 59 VAL C C 173.624 0.005 1 621 59 59 VAL CA C 64.028 0.138 1 622 59 59 VAL CB C 33.135 0.055 1 623 59 59 VAL CG1 C 21.353 0.032 2 624 59 59 VAL CG2 C 21.707 0.091 2 625 59 59 VAL N N 112.367 0.029 1 626 60 60 CYS H H 7.786 0.006 1 627 60 60 CYS HA H 4.589 0.007 1 628 60 60 CYS HB2 H 3.055 0.009 2 629 60 60 CYS HB3 H 2.742 0.006 2 630 60 60 CYS C C 176.508 0.009 1 631 60 60 CYS CA C 59.907 0.077 1 632 60 60 CYS CB C 28.211 0.034 1 633 60 60 CYS N N 115.412 0.036 1 634 61 61 LYS H H 7.415 0.004 1 635 61 61 LYS HA H 3.820 0.010 1 636 61 61 LYS HB2 H 1.991 0.007 2 637 61 61 LYS HB3 H 1.817 0.005 2 638 61 61 LYS HD2 H 1.716 0.006 2 639 61 61 LYS HD3 H 1.716 0.006 2 640 61 61 LYS HE2 H 3.046 0.009 2 641 61 61 LYS HE3 H 3.046 0.009 2 642 61 61 LYS HG2 H 1.448 0.006 2 643 61 61 LYS HG3 H 1.363 0.005 2 644 61 61 LYS C C 175.812 0.000 1 645 61 61 LYS CA C 60.389 0.096 1 646 61 61 LYS CB C 32.606 0.058 1 647 61 61 LYS CD C 29.623 0.062 1 648 61 61 LYS CE C 42.235 0.019 1 649 61 61 LYS CG C 23.736 0.057 1 650 61 61 LYS N N 120.942 0.045 1 651 62 62 ASP C C 175.254 0.000 1 652 62 62 ASP CA C 55.159 0.091 1 653 62 62 ASP CB C 42.358 0.068 1 654 64 64 ILE H H 7.784 0.004 1 655 64 64 ILE HA H 4.126 0.011 1 656 64 64 ILE HB H 1.756 0.008 1 657 64 64 ILE HD1 H 0.915 0.005 . 658 64 64 ILE HG12 H 1.722 0.004 2 659 64 64 ILE HG13 H 1.301 0.009 2 660 64 64 ILE HG2 H 0.876 0.005 . 661 64 64 ILE C C 177.456 0.017 1 662 64 64 ILE CA C 60.516 0.085 1 663 64 64 ILE CB C 39.990 0.047 1 664 64 64 ILE CD1 C 13.121 0.033 1 665 64 64 ILE CG1 C 28.202 0.152 1 666 64 64 ILE CG2 C 17.425 0.112 1 667 64 64 ILE N N 122.653 0.020 1 668 65 65 LEU H H 8.357 0.006 1 669 65 65 LEU HA H 4.858 0.007 1 670 65 65 LEU HB2 H 1.504 0.008 2 671 65 65 LEU HB3 H 1.504 0.008 2 672 65 65 LEU HD1 H 0.286 0.033 . 673 65 65 LEU HD2 H 0.538 0.013 . 674 65 65 LEU HG H 1.021 0.012 1 675 65 65 LEU C C 176.625 0.012 1 676 65 65 LEU CA C 53.315 0.068 1 677 65 65 LEU CB C 43.307 0.062 1 678 65 65 LEU CD1 C 22.934 0.046 2 679 65 65 LEU CD2 C 26.269 0.226 2 680 65 65 LEU CG C 26.810 0.048 1 681 65 65 LEU N N 128.311 0.037 1 682 66 66 ASP H H 9.088 0.008 1 683 66 66 ASP HA H 5.009 0.005 1 684 66 66 ASP HB2 H 2.371 0.012 2 685 66 66 ASP HB3 H 2.595 0.005 2 686 66 66 ASP C C 177.504 0.013 1 687 66 66 ASP CA C 53.137 0.138 1 688 66 66 ASP CB C 44.234 0.039 1 689 66 66 ASP N N 129.457 0.050 1 690 67 67 ILE H H 8.240 0.008 1 691 67 67 ILE HA H 4.759 0.009 1 692 67 67 ILE HB H 1.610 0.006 1 693 67 67 ILE HD1 H 0.739 0.007 . 694 67 67 ILE HG12 H 1.407 0.007 2 695 67 67 ILE HG13 H 1.596 0.004 2 696 67 67 ILE HG2 H 0.604 0.005 . 697 67 67 ILE C C 175.569 0.005 1 698 67 67 ILE CA C 59.640 0.048 1 699 67 67 ILE CB C 39.948 0.046 1 700 67 67 ILE CD1 C 27.314 0.105 1 701 67 67 ILE CG1 C 26.922 0.000 1 702 67 67 ILE CG2 C 17.777 0.021 1 703 67 67 ILE N N 120.821 0.026 1 704 68 68 VAL H H 9.310 0.007 1 705 68 68 VAL HA H 4.149 0.006 1 706 68 68 VAL HB H 1.779 0.008 1 707 68 68 VAL HG1 H 0.673 0.009 . 708 68 68 VAL HG2 H 0.753 0.010 . 709 68 68 VAL C C 176.697 0.015 1 710 68 68 VAL CA C 60.707 0.041 1 711 68 68 VAL CB C 34.121 0.062 1 712 68 68 VAL CG1 C 20.630 0.054 2 713 68 68 VAL CG2 C 20.936 0.065 2 714 68 68 VAL N N 130.182 0.060 1 715 69 69 ASP H H 8.577 0.003 1 716 69 69 ASP HA H 4.847 0.007 1 717 69 69 ASP HB2 H 2.533 0.005 2 718 69 69 ASP HB3 H 2.533 0.005 2 719 69 69 ASP C C 175.713 0.008 1 720 69 69 ASP CA C 54.357 0.060 1 721 69 69 ASP CB C 41.353 0.040 1 722 69 69 ASP N N 127.151 0.044 1 723 70 70 GLU H H 7.857 0.004 1 724 70 70 GLU HA H 4.563 0.014 1 725 70 70 GLU HB2 H 1.767 0.007 2 726 70 70 GLU HB3 H 1.767 0.007 2 727 70 70 GLU HG2 H 2.044 0.008 2 728 70 70 GLU HG3 H 2.044 0.008 2 729 70 70 GLU C C 176.179 0.006 1 730 70 70 GLU CA C 56.333 0.014 1 731 70 70 GLU CB C 31.503 0.017 1 732 70 70 GLU CG C 38.156 0.016 1 733 70 70 GLU N N 123.503 0.041 1 734 71 71 LYS H H 8.517 0.012 1 735 71 71 LYS HA H 4.261 0.007 1 736 71 71 LYS HB2 H 1.915 0.010 2 737 71 71 LYS HB3 H 1.513 0.007 2 738 71 71 LYS HD2 H 1.620 0.005 2 739 71 71 LYS HD3 H 1.620 0.005 2 740 71 71 LYS HE2 H 2.972 0.007 2 741 71 71 LYS HE3 H 3.052 0.004 2 742 71 71 LYS HG2 H 1.461 0.006 2 743 71 71 LYS HG3 H 1.461 0.006 2 744 71 71 LYS C C 175.084 0.015 1 745 71 71 LYS CA C 55.210 0.044 1 746 71 71 LYS CB C 33.019 0.102 1 747 71 71 LYS CD C 28.286 0.101 1 748 71 71 LYS CE C 42.090 0.013 1 749 71 71 LYS CG C 25.222 0.000 1 750 71 71 LYS N N 124.197 0.047 1 751 72 72 VAL H H 8.612 0.004 1 752 72 72 VAL HA H 4.277 0.007 1 753 72 72 VAL HB H 1.813 0.009 1 754 72 72 VAL HG1 H 0.972 0.007 . 755 72 72 VAL HG2 H 0.657 0.006 . 756 72 72 VAL C C 176.529 0.006 1 757 72 72 VAL CA C 63.133 0.086 1 758 72 72 VAL CB C 32.188 0.058 1 759 72 72 VAL CG1 C 22.809 0.128 2 760 72 72 VAL CG2 C 21.452 0.053 2 761 72 72 VAL N N 119.616 0.041 1 762 73 73 GLU H H 7.750 0.009 1 763 73 73 GLU HA H 4.469 0.008 1 764 73 73 GLU HB2 H 1.873 0.007 2 765 73 73 GLU HB3 H 1.432 0.009 2 766 73 73 GLU HG2 H 1.814 0.007 2 767 73 73 GLU HG3 H 1.911 0.005 2 768 73 73 GLU C C 178.456 0.012 1 769 73 73 GLU CA C 55.241 0.059 1 770 73 73 GLU CB C 34.536 0.058 1 771 73 73 GLU CG C 38.257 0.080 1 772 73 73 GLU N N 126.126 0.044 1 773 74 74 LEU H H 8.495 0.005 1 774 74 74 LEU HA H 5.207 0.011 1 775 74 74 LEU HB2 H 0.747 0.008 2 776 74 74 LEU HB3 H 0.535 0.016 2 777 74 74 LEU HD1 H 0.574 0.010 . 778 74 74 LEU HG H 1.016 0.006 1 779 74 74 LEU C C 176.827 0.014 1 780 74 74 LEU CA C 52.600 0.088 1 781 74 74 LEU CB C 45.404 0.104 1 782 74 74 LEU CD1 C 24.737 0.048 2 783 74 74 LEU CG C 27.690 0.043 1 784 74 74 LEU N N 123.821 0.042 1 785 75 75 GLU H H 8.770 0.007 1 786 75 75 GLU HA H 5.127 0.010 1 787 75 75 GLU HB2 H 1.701 0.015 2 788 75 75 GLU HB3 H 1.786 0.012 2 789 75 75 GLU HG2 H 1.950 0.004 2 790 75 75 GLU HG3 H 1.676 0.005 2 791 75 75 GLU C C 176.617 0.012 1 792 75 75 GLU CA C 53.748 0.071 1 793 75 75 GLU CB C 33.910 0.018 1 794 75 75 GLU CG C 36.161 0.020 1 795 75 75 GLU N N 118.723 0.026 1 796 76 76 CYS H H 9.354 0.007 1 797 76 76 CYS HA H 4.665 0.008 1 798 76 76 CYS HB2 H 3.085 0.007 2 799 76 76 CYS HB3 H 3.429 0.008 2 800 76 76 CYS C C 173.085 0.010 1 801 76 76 CYS CA C 59.386 0.106 1 802 76 76 CYS CB C 32.476 0.053 1 803 76 76 CYS N N 128.378 0.059 1 804 77 77 LYS H H 9.328 0.008 1 805 77 77 LYS HA H 4.279 0.008 1 806 77 77 LYS HB2 H 1.810 0.011 2 807 77 77 LYS HB3 H 1.907 0.004 2 808 77 77 LYS HD2 H 1.590 0.007 2 809 77 77 LYS HD3 H 1.590 0.007 2 810 77 77 LYS HE2 H 2.829 0.006 2 811 77 77 LYS HE3 H 2.829 0.006 2 812 77 77 LYS HG2 H 1.499 0.006 2 813 77 77 LYS HG3 H 1.425 0.005 2 814 77 77 LYS C C 174.709 0.013 1 815 77 77 LYS CA C 56.997 0.040 1 816 77 77 LYS CB C 31.240 0.028 1 817 77 77 LYS CD C 27.966 0.023 1 818 77 77 LYS CE C 41.703 0.052 1 819 77 77 LYS CG C 24.594 0.121 1 820 77 77 LYS N N 129.264 0.051 1 821 78 78 ASP H H 9.182 0.006 1 822 78 78 ASP HA H 4.945 0.009 1 823 78 78 ASP HB2 H 2.634 0.010 2 824 78 78 ASP HB3 H 2.813 0.004 2 825 78 78 ASP C C 173.961 0.008 1 826 78 78 ASP CA C 56.797 0.067 1 827 78 78 ASP CB C 42.214 0.094 1 828 78 78 ASP N N 122.206 0.040 1 829 79 79 CYS H H 9.871 0.009 1 830 79 79 CYS HA H 5.165 0.007 1 831 79 79 CYS HB2 H 2.662 0.011 2 832 79 79 CYS HB3 H 3.265 0.008 2 833 79 79 CYS C C 174.253 0.008 1 834 79 79 CYS CA C 59.123 0.051 1 835 79 79 CYS CB C 32.286 0.046 1 836 79 79 CYS N N 124.020 0.078 1 837 80 80 SER H H 7.667 0.005 1 838 80 80 SER HA H 4.564 0.008 1 839 80 80 SER HB2 H 4.122 0.006 2 840 80 80 SER HB3 H 4.403 0.005 2 841 80 80 SER C C 178.621 0.009 1 842 80 80 SER CA C 62.038 0.135 1 843 80 80 SER CB C 62.215 0.078 1 844 80 80 SER N N 115.904 0.074 1 845 81 81 HIS H H 8.916 0.005 1 846 81 81 HIS HA H 4.649 0.011 1 847 81 81 HIS HB2 H 3.158 0.009 2 848 81 81 HIS HB3 H 3.311 0.006 2 849 81 81 HIS HD2 H 6.488 0.004 1 850 81 81 HIS HE1 H 7.855 0.004 1 851 81 81 HIS C C 178.299 0.009 1 852 81 81 HIS CA C 58.348 0.067 1 853 81 81 HIS CB C 33.016 0.048 1 854 81 81 HIS CD2 C 118.872 0.077 1 855 81 81 HIS CE1 C 138.248 0.000 1 856 81 81 HIS N N 125.397 0.038 1 857 81 81 HIS ND1 N 239.191 0.000 1 858 81 81 HIS NE2 N 169.827 0.074 1 859 82 82 VAL H H 7.058 0.017 1 860 82 82 VAL HA H 5.212 0.007 1 861 82 82 VAL HB H 1.765 0.006 1 862 82 82 VAL HG1 H 0.948 0.006 . 863 82 82 VAL HG2 H 0.775 0.006 . 864 82 82 VAL C C 176.161 0.000 1 865 82 82 VAL CA C 60.567 0.066 1 866 82 82 VAL CB C 34.355 0.124 1 867 82 82 VAL CG1 C 21.251 0.052 2 868 82 82 VAL CG2 C 21.162 0.020 2 869 82 82 VAL N N 125.314 0.045 1 870 83 83 PHE H H 8.883 0.005 1 871 83 83 PHE HA H 4.842 0.010 1 872 83 83 PHE HB2 H 2.815 0.009 2 873 83 83 PHE HB3 H 2.815 0.009 2 874 83 83 PHE HD1 H 6.897 0.010 3 875 83 83 PHE HD2 H 6.897 0.010 3 876 83 83 PHE HE1 H 7.320 0.006 3 877 83 83 PHE HE2 H 7.320 0.006 3 878 83 83 PHE C C 179.687 0.003 1 879 83 83 PHE CA C 55.495 0.084 1 880 83 83 PHE CB C 40.651 0.058 1 881 83 83 PHE CD1 C 134.100 0.073 3 882 83 83 PHE CD2 C 128.504 0.029 3 883 83 83 PHE CE1 C 130.682 0.032 3 884 83 83 PHE N N 122.377 0.037 1 885 84 84 LYS H H 8.658 0.005 1 886 84 84 LYS HA H 5.001 0.008 1 887 84 84 LYS HB2 H 1.789 0.006 2 888 84 84 LYS HB3 H 1.789 0.006 2 889 84 84 LYS HD2 H 1.601 0.009 2 890 84 84 LYS HD3 H 1.601 0.009 2 891 84 84 LYS HE2 H 2.957 0.002 2 892 84 84 LYS HE3 H 2.836 0.004 2 893 84 84 LYS HG2 H 1.398 0.004 2 894 84 84 LYS HG3 H 1.398 0.004 2 895 84 84 LYS C C 176.705 0.000 1 896 84 84 LYS CA C 52.738 0.035 1 897 84 84 LYS CB C 32.660 0.000 1 898 84 84 LYS CD C 29.476 0.018 1 899 84 84 LYS CE C 42.292 0.017 1 900 84 84 LYS CG C 24.716 0.000 1 901 84 84 LYS N N 121.116 0.045 1 902 85 85 PRO HA H 4.663 0.011 1 903 85 85 PRO HB2 H 2.240 0.006 2 904 85 85 PRO HB3 H 2.150 0.008 2 905 85 85 PRO HD2 H 3.068 0.008 2 906 85 85 PRO HD3 H 3.863 0.006 2 907 85 85 PRO HG2 H 1.874 0.009 2 908 85 85 PRO HG3 H 1.641 0.003 2 909 85 85 PRO C C 174.722 0.001 1 910 85 85 PRO CA C 62.633 0.046 1 911 85 85 PRO CB C 32.712 0.031 1 912 85 85 PRO CD C 50.563 0.049 1 913 85 85 PRO CG C 27.127 0.055 1 914 86 86 ASN H H 8.983 0.005 1 915 86 86 ASN HA H 4.704 0.005 1 916 86 86 ASN HB2 H 2.927 0.007 2 917 86 86 ASN HB3 H 2.927 0.007 2 918 86 86 ASN HD21 H 7.769 0.001 2 919 86 86 ASN HD22 H 7.018 0.005 2 920 86 86 ASN C C 176.576 0.011 1 921 86 86 ASN CA C 53.552 0.050 1 922 86 86 ASN CB C 39.208 0.033 1 923 86 86 ASN N N 119.549 0.038 1 924 86 86 ASN ND2 N 113.762 0.014 1 925 87 87 ALA H H 8.122 0.009 1 926 87 87 ALA HA H 4.369 0.010 1 927 87 87 ALA HB H 1.443 0.009 . 928 87 87 ALA C C 174.154 0.005 1 929 87 87 ALA CA C 52.560 0.040 1 930 87 87 ALA CB C 19.660 0.084 1 931 87 87 ALA N N 122.483 0.032 1 932 88 88 LEU H H 8.195 0.005 1 933 88 88 LEU HA H 4.192 0.005 1 934 88 88 LEU HB2 H 1.568 0.007 2 935 88 88 LEU HB3 H 1.657 0.004 2 936 88 88 LEU HD1 H 0.912 0.006 . 937 88 88 LEU HD2 H 0.856 0.005 . 938 88 88 LEU HG H 1.619 0.005 1 939 88 88 LEU C C 174.871 0.007 1 940 88 88 LEU CA C 55.691 0.048 1 941 88 88 LEU CB C 41.708 0.068 1 942 88 88 LEU CD1 C 24.775 0.000 2 943 88 88 LEU CD2 C 23.121 0.187 2 944 88 88 LEU CG C 27.122 0.038 1 945 88 88 LEU N N 118.730 0.081 1 946 89 89 ASP H H 7.902 0.004 1 947 89 89 ASP HA H 4.601 0.006 1 948 89 89 ASP HB2 H 2.571 0.005 2 949 89 89 ASP HB3 H 2.745 0.005 2 950 89 89 ASP C C 175.940 0.004 1 951 89 89 ASP CA C 53.641 0.046 1 952 89 89 ASP CB C 40.953 0.082 1 953 89 89 ASP N N 118.577 0.020 1 954 90 90 TYR H H 7.922 0.004 1 955 90 90 TYR HA H 4.551 0.008 1 956 90 90 TYR HB2 H 3.034 0.005 2 957 90 90 TYR HB3 H 3.109 0.004 2 958 90 90 TYR HD1 H 7.043 0.007 3 959 90 90 TYR HD2 H 7.043 0.007 3 960 90 90 TYR HE1 H 6.787 0.015 3 961 90 90 TYR HE2 H 6.787 0.015 3 962 90 90 TYR C C 175.338 0.002 1 963 90 90 TYR CA C 57.505 0.048 1 964 90 90 TYR CB C 38.147 0.030 1 965 90 90 TYR CD1 C 132.581 0.032 3 966 90 90 TYR CE1 C 118.381 0.035 3 967 90 90 TYR N N 121.632 0.069 1 968 91 91 GLY H H 8.313 0.011 1 969 91 91 GLY HA2 H 3.966 0.011 2 970 91 91 GLY HA3 H 3.784 0.010 2 971 91 91 GLY C C 178.622 0.006 1 972 91 91 GLY CA C 45.916 0.059 1 973 91 91 GLY N N 108.097 0.112 1 974 92 92 VAL H H 7.078 0.005 1 975 92 92 VAL HA H 4.810 0.006 1 976 92 92 VAL HB H 1.752 0.004 1 977 92 92 VAL HG1 H 0.655 0.010 . 978 92 92 VAL HG2 H 0.727 0.004 . 979 92 92 VAL C C 176.954 0.019 1 980 92 92 VAL CA C 59.083 0.049 1 981 92 92 VAL CB C 35.602 0.037 1 982 92 92 VAL CG1 C 19.878 0.030 2 983 92 92 VAL CG2 C 21.011 0.062 2 984 92 92 VAL N N 113.901 0.019 1 985 93 93 CYS H H 9.086 0.004 1 986 93 93 CYS HA H 4.118 0.009 1 987 93 93 CYS HB2 H 2.983 0.010 2 988 93 93 CYS HB3 H 2.983 0.010 2 989 93 93 CYS C C 173.477 0.016 1 990 93 93 CYS CA C 60.511 0.109 1 991 93 93 CYS CB C 31.124 0.076 1 992 93 93 CYS N N 126.248 0.026 1 993 94 94 GLU H H 5.667 0.008 1 994 94 94 GLU HA H 4.073 0.008 1 995 94 94 GLU HB2 H 1.727 0.007 2 996 94 94 GLU HB3 H 1.587 0.004 2 997 94 94 GLU HG2 H 1.030 0.006 2 998 94 94 GLU HG3 H 1.653 0.006 2 999 94 94 GLU C C 176.973 0.018 1 1000 94 94 GLU CA C 57.434 0.069 1 1001 94 94 GLU CB C 28.813 0.017 1 1002 94 94 GLU CG C 34.066 0.079 1 1003 94 94 GLU N N 126.541 0.046 1 1004 95 95 LYS H H 9.002 0.013 1 1005 95 95 LYS HA H 4.076 0.006 1 1006 95 95 LYS HB2 H 1.502 0.007 2 1007 95 95 LYS HB3 H 0.870 0.010 2 1008 95 95 LYS HD2 H 1.353 0.009 2 1009 95 95 LYS HD3 H 1.104 0.006 2 1010 95 95 LYS HE2 H 2.655 0.006 2 1011 95 95 LYS HE3 H 2.655 0.006 2 1012 95 95 LYS HG2 H 0.785 0.013 2 1013 95 95 LYS HG3 H 0.722 0.007 2 1014 95 95 LYS C C 174.890 0.020 1 1015 95 95 LYS CA C 57.782 0.103 1 1016 95 95 LYS CB C 34.056 0.050 1 1017 95 95 LYS CD C 28.687 0.051 1 1018 95 95 LYS CE C 41.917 0.026 1 1019 95 95 LYS CG C 24.721 0.033 1 1020 95 95 LYS N N 123.753 0.024 1 1021 96 96 CYS H H 9.063 0.005 1 1022 96 96 CYS HA H 4.755 0.014 1 1023 96 96 CYS HB2 H 2.548 0.009 2 1024 96 96 CYS HB3 H 3.163 0.007 2 1025 96 96 CYS C C 174.775 0.012 1 1026 96 96 CYS CA C 58.756 0.066 1 1027 96 96 CYS CB C 32.066 0.057 1 1028 96 96 CYS N N 120.699 0.031 1 1029 97 97 HIS H H 7.541 0.010 1 1030 97 97 HIS HA H 4.474 0.009 1 1031 97 97 HIS HB2 H 3.502 0.010 2 1032 97 97 HIS HB3 H 3.335 0.013 2 1033 97 97 HIS HD2 H 6.960 0.017 1 1034 97 97 HIS HE1 H 8.013 0.008 1 1035 97 97 HIS C C 178.193 0.023 1 1036 97 97 HIS CA C 57.481 0.068 1 1037 97 97 HIS CB C 27.126 0.165 1 1038 97 97 HIS CD2 C 119.175 0.000 1 1039 97 97 HIS CE1 C 137.026 0.000 1 1040 97 97 HIS N N 116.676 0.086 1 1041 97 97 HIS ND1 N 201.333 0.000 1 1042 97 97 HIS NE2 N 177.533 0.003 1 1043 98 98 SER H H 8.775 0.006 1 1044 98 98 SER HA H 4.322 0.009 1 1045 98 98 SER HB2 H 3.976 0.012 2 1046 98 98 SER HB3 H 3.976 0.012 2 1047 98 98 SER C C 176.432 0.010 1 1048 98 98 SER CA C 58.923 0.064 1 1049 98 98 SER CB C 64.790 0.104 1 1050 98 98 SER N N 116.989 0.020 1 1051 99 99 LYS H H 8.567 0.006 1 1052 99 99 LYS HA H 4.935 0.010 1 1053 99 99 LYS HB2 H 2.178 0.006 2 1054 99 99 LYS HB3 H 1.762 0.010 2 1055 99 99 LYS HD2 H 1.745 0.008 2 1056 99 99 LYS HD3 H 1.745 0.008 2 1057 99 99 LYS HE2 H 3.038 0.009 2 1058 99 99 LYS HE3 H 3.038 0.009 2 1059 99 99 LYS HG2 H 1.549 0.010 2 1060 99 99 LYS HG3 H 1.627 0.004 2 1061 99 99 LYS C C 173.648 0.008 1 1062 99 99 LYS CA C 56.417 0.108 1 1063 99 99 LYS CB C 32.366 0.055 1 1064 99 99 LYS CD C 29.214 0.090 1 1065 99 99 LYS CE C 42.159 0.017 1 1066 99 99 LYS CG C 25.402 0.151 1 1067 99 99 LYS N N 122.510 0.051 1 1068 100 100 ASN H H 9.426 0.005 1 1069 100 100 ASN HA H 4.916 0.009 1 1070 100 100 ASN HB2 H 2.621 0.006 2 1071 100 100 ASN HB3 H 2.845 0.005 2 1072 100 100 ASN HD21 H 6.836 0.012 2 1073 100 100 ASN HD22 H 8.131 0.003 2 1074 100 100 ASN C C 178.498 0.006 1 1075 100 100 ASN CA C 51.999 0.081 1 1076 100 100 ASN CB C 36.539 0.044 1 1077 100 100 ASN N N 124.489 0.045 1 1078 100 100 ASN ND2 N 114.092 0.018 1 1079 101 101 VAL H H 7.627 0.008 1 1080 101 101 VAL HA H 5.329 0.009 1 1081 101 101 VAL HB H 1.826 0.008 1 1082 101 101 VAL HG1 H 0.815 0.006 . 1083 101 101 VAL HG2 H 0.720 0.006 . 1084 101 101 VAL C C 175.484 0.003 1 1085 101 101 VAL CA C 58.253 0.035 1 1086 101 101 VAL CB C 34.692 0.049 1 1087 101 101 VAL CG1 C 21.646 0.035 2 1088 101 101 VAL CG2 C 19.054 0.051 2 1089 101 101 VAL N N 112.585 0.039 1 1090 102 102 ILE H H 9.032 0.012 1 1091 102 102 ILE HA H 4.671 0.008 1 1092 102 102 ILE HB H 1.802 0.007 1 1093 102 102 ILE HD1 H 0.793 0.006 . 1094 102 102 ILE HG12 H 1.437 0.005 2 1095 102 102 ILE HG13 H 1.052 0.010 2 1096 102 102 ILE HG2 H 0.864 0.003 . 1097 102 102 ILE C C 177.283 0.006 1 1098 102 102 ILE CA C 58.979 0.054 1 1099 102 102 ILE CB C 41.970 0.035 1 1100 102 102 ILE CD1 C 13.726 0.026 1 1101 102 102 ILE CG1 C 26.660 0.050 1 1102 102 102 ILE CG2 C 17.998 0.081 1 1103 102 102 ILE N N 119.819 0.038 1 1104 103 103 ILE H H 8.364 0.005 1 1105 103 103 ILE HA H 4.527 0.008 1 1106 103 103 ILE HB H 1.639 0.005 1 1107 103 103 ILE HD1 H 0.824 0.009 . 1108 103 103 ILE HG12 H 1.024 0.006 2 1109 103 103 ILE HG13 H 1.439 0.006 2 1110 103 103 ILE HG2 H 0.790 0.004 . 1111 103 103 ILE C C 174.186 0.002 1 1112 103 103 ILE CA C 61.366 0.051 1 1113 103 103 ILE CB C 38.577 0.047 1 1114 103 103 ILE CD1 C 13.903 0.094 1 1115 103 103 ILE CG1 C 26.726 0.076 1 1116 103 103 ILE CG2 C 18.082 0.024 1 1117 103 103 ILE N N 123.325 0.043 1 1118 104 104 THR H H 8.796 0.008 1 1119 104 104 THR HA H 4.260 0.009 1 1120 104 104 THR HB H 4.177 0.006 1 1121 104 104 THR HG2 H 1.091 0.004 . 1122 104 104 THR C C 176.317 0.030 1 1123 104 104 THR CA C 62.708 0.214 1 1124 104 104 THR CB C 68.431 0.055 1 1125 104 104 THR CG2 C 23.709 0.041 1 1126 104 104 THR N N 120.825 0.046 1 1127 105 105 GLN H H 7.705 0.009 1 1128 105 105 GLN HA H 4.482 0.010 1 1129 105 105 GLN HB2 H 2.142 0.010 2 1130 105 105 GLN HB3 H 1.774 0.010 2 1131 105 105 GLN HE21 H 7.852 0.003 2 1132 105 105 GLN HE22 H 6.567 0.002 2 1133 105 105 GLN HG2 H 2.196 0.006 2 1134 105 105 GLN HG3 H 2.196 0.006 2 1135 105 105 GLN C C 177.316 0.016 1 1136 105 105 GLN CA C 55.621 0.044 1 1137 105 105 GLN CB C 31.897 0.043 1 1138 105 105 GLN CG C 33.460 0.049 1 1139 105 105 GLN N N 118.599 0.048 1 1140 105 105 GLN NE2 N 111.747 0.020 1 1141 106 106 GLY H H 9.091 0.009 1 1142 106 106 GLY HA2 H 3.472 0.008 2 1143 106 106 GLY HA3 H 4.255 0.009 2 1144 106 106 GLY C C 178.226 0.020 1 1145 106 106 GLY CA C 45.497 0.052 1 1146 106 106 GLY N N 106.938 0.051 1 1147 107 107 ASN H H 8.542 0.006 1 1148 107 107 ASN HA H 4.670 0.009 1 1149 107 107 ASN HB2 H 2.577 0.008 2 1150 107 107 ASN HB3 H 2.772 0.007 2 1151 107 107 ASN HD21 H 7.562 0.006 2 1152 107 107 ASN HD22 H 6.706 0.003 2 1153 107 107 ASN C C 176.917 0.007 1 1154 107 107 ASN CA C 52.697 0.106 1 1155 107 107 ASN CB C 39.745 0.064 1 1156 107 107 ASN N N 117.838 0.059 1 1157 107 107 ASN ND2 N 111.124 0.025 1 1158 108 108 GLU H H 8.050 0.003 1 1159 108 108 GLU HA H 4.638 0.009 1 1160 108 108 GLU HB2 H 2.094 0.005 2 1161 108 108 GLU HB3 H 1.898 0.011 2 1162 108 108 GLU HG2 H 2.196 0.008 2 1163 108 108 GLU HG3 H 2.196 0.008 2 1164 108 108 GLU C C 176.463 0.007 1 1165 108 108 GLU CA C 55.693 0.064 1 1166 108 108 GLU CB C 32.643 0.132 1 1167 108 108 GLU CG C 35.837 0.016 1 1168 108 108 GLU N N 118.542 0.047 1 1169 109 109 MET H H 8.431 0.009 1 1170 109 109 MET HA H 5.236 0.009 1 1171 109 109 MET HB2 H 1.787 0.007 2 1172 109 109 MET HB3 H 1.989 0.003 2 1173 109 109 MET HE H 1.866 0.028 . 1174 109 109 MET HG2 H 2.185 0.006 2 1175 109 109 MET HG3 H 2.324 0.007 2 1176 109 109 MET C C 176.443 0.023 1 1177 109 109 MET CA C 54.801 0.069 1 1178 109 109 MET CB C 33.115 0.143 1 1179 109 109 MET CE C 17.380 0.074 1 1180 109 109 MET CG C 31.757 0.078 1 1181 109 109 MET N N 121.401 0.031 1 1182 110 110 ARG H H 9.166 0.006 1 1183 110 110 ARG HA H 4.771 0.009 1 1184 110 110 ARG HB2 H 1.695 0.010 2 1185 110 110 ARG HB3 H 1.695 0.010 2 1186 110 110 ARG HD2 H 3.093 0.006 2 1187 110 110 ARG HD3 H 3.093 0.006 2 1188 110 110 ARG HE H 8.803 0.000 1 1189 110 110 ARG HG2 H 1.489 0.004 2 1190 110 110 ARG HG3 H 1.489 0.004 2 1191 110 110 ARG C C 177.215 0.032 1 1192 110 110 ARG CA C 54.826 0.059 1 1193 110 110 ARG CB C 33.474 0.026 1 1194 110 110 ARG CD C 43.302 0.000 1 1195 110 110 ARG CG C 27.562 0.000 1 1196 110 110 ARG N N 123.271 0.058 1 1197 110 110 ARG NE N 85.801 0.000 1 1198 111 111 LEU H H 8.874 0.005 1 1199 111 111 LEU HA H 4.335 0.012 1 1200 111 111 LEU HB2 H 1.685 0.004 2 1201 111 111 LEU HB3 H 1.563 0.004 2 1202 111 111 LEU HD1 H 0.917 0.004 . 1203 111 111 LEU HD2 H 0.857 0.004 . 1204 111 111 LEU HG H 1.617 0.003 1 1205 111 111 LEU C C 175.976 0.000 1 1206 111 111 LEU CA C 55.633 0.012 1 1207 111 111 LEU CB C 42.413 0.000 1 1208 111 111 LEU CD1 C 23.585 0.115 2 1209 111 111 LEU CD2 C 23.484 0.123 2 1210 111 111 LEU CG C 27.466 0.327 1 1211 111 111 LEU N N 125.212 0.025 1 1212 112 112 LEU HA H 4.432 0.008 1 1213 112 112 LEU HB2 H 1.465 0.014 2 1214 112 112 LEU HB3 H 1.310 0.003 2 1215 112 112 LEU HD1 H 0.738 0.006 . 1216 112 112 LEU HD2 H 0.639 0.003 . 1217 112 112 LEU HG H 1.499 0.004 1 1218 112 112 LEU C C 173.898 0.050 1 1219 112 112 LEU CA C 56.230 0.028 1 1220 112 112 LEU CB C 42.688 0.024 1 1221 112 112 LEU CD1 C 22.250 0.044 2 1222 112 112 LEU CD2 C 24.976 0.035 2 1223 112 112 LEU CG C 27.030 0.034 1 1224 113 113 SER H H 7.895 0.005 1 1225 113 113 SER HA H 4.509 0.016 1 1226 113 113 SER HB2 H 3.658 0.006 2 1227 113 113 SER HB3 H 3.704 0.002 2 1228 113 113 SER C C 180.240 0.008 1 1229 113 113 SER CA C 58.129 0.119 1 1230 113 113 SER CB C 64.473 0.088 1 1231 113 113 SER N N 110.894 0.030 1 1232 114 114 LEU H H 8.151 0.010 1 1233 114 114 LEU HA H 5.086 0.013 1 1234 114 114 LEU HB2 H 1.575 0.010 2 1235 114 114 LEU HB3 H 1.330 0.007 2 1236 114 114 LEU HD1 H 0.805 0.010 . 1237 114 114 LEU HD2 H 1.107 0.008 . 1238 114 114 LEU HG H 1.528 0.009 1 1239 114 114 LEU C C 175.777 0.008 1 1240 114 114 LEU CA C 53.830 0.046 1 1241 114 114 LEU CB C 46.471 0.050 1 1242 114 114 LEU CD1 C 26.493 0.041 2 1243 114 114 LEU CD2 C 26.996 0.038 2 1244 114 114 LEU CG C 26.773 0.000 1 1245 114 114 LEU N N 120.671 0.032 1 1246 115 115 GLU H H 8.666 0.009 1 1247 115 115 GLU HA H 4.823 0.017 1 1248 115 115 GLU HB2 H 1.875 0.003 2 1249 115 115 GLU HB3 H 2.136 0.006 2 1250 115 115 GLU HG2 H 2.188 0.003 2 1251 115 115 GLU HG3 H 2.188 0.003 2 1252 115 115 GLU C C 175.727 0.006 1 1253 115 115 GLU CA C 55.127 0.091 1 1254 115 115 GLU CB C 31.063 0.049 1 1255 115 115 GLU CG C 36.574 0.000 1 1256 115 115 GLU N N 122.105 0.066 1 1257 116 116 MET H H 9.159 0.010 1 1258 116 116 MET HA H 4.989 0.018 1 1259 116 116 MET HB2 H 1.916 0.008 2 1260 116 116 MET HB3 H 2.058 0.005 2 1261 116 116 MET HE H 1.954 0.006 . 1262 116 116 MET HG2 H 2.391 0.010 2 1263 116 116 MET HG3 H 2.391 0.010 2 1264 116 116 MET C C 177.447 0.029 1 1265 116 116 MET CA C 54.669 0.068 1 1266 116 116 MET CB C 36.107 0.086 1 1267 116 116 MET CE C 17.690 0.026 1 1268 116 116 MET CG C 32.645 0.055 1 1269 116 116 MET N N 123.947 0.036 1 1270 117 117 LEU H H 8.573 0.004 1 1271 117 117 LEU HA H 4.670 0.010 1 1272 117 117 LEU HB2 H 1.654 0.007 2 1273 117 117 LEU HB3 H 1.423 0.008 2 1274 117 117 LEU HD1 H 0.915 0.005 . 1275 117 117 LEU HG H 1.498 0.005 1 1276 117 117 LEU C C 175.990 0.019 1 1277 117 117 LEU CA C 54.549 0.175 1 1278 117 117 LEU CB C 44.045 0.052 1 1279 117 117 LEU CD1 C 24.752 0.137 2 1280 117 117 LEU CG C 27.273 0.091 1 1281 117 117 LEU N N 122.478 0.065 1 1282 118 118 ALA H H 8.714 0.009 1 1283 118 118 ALA HA H 4.604 0.012 1 1284 118 118 ALA HB H 1.447 0.003 . 1285 118 118 ALA C C 175.279 0.007 1 1286 118 118 ALA CA C 52.155 0.058 1 1287 118 118 ALA CB C 20.444 0.196 1 1288 118 118 ALA N N 127.701 0.063 1 1289 119 119 GLU H H 8.124 0.010 1 1290 119 119 GLU HA H 4.126 0.005 1 1291 119 119 GLU HB2 H 2.039 0.005 2 1292 119 119 GLU HB3 H 1.894 0.004 2 1293 119 119 GLU HG2 H 2.183 0.005 2 1294 119 119 GLU HG3 H 2.183 0.005 2 1295 119 119 GLU C C 170.654 0.000 1 1296 119 119 GLU CA C 58.085 0.060 1 1297 119 119 GLU CB C 31.344 0.088 1 1298 119 119 GLU CG C 36.649 0.049 1 1299 119 119 GLU N N 125.027 0.071 1 stop_ save_