data_5895 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments for Zn2+ and Ca2+ bound S100B ; _BMRB_accession_number 5895 _BMRB_flat_file_name bmr5895.str _Entry_type original _Submission_date 2003-08-01 _Accession_date 2003-08-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilder Paul T. . 2 Baldisseri Donna M. . 3 Udan Ryan . . 4 Vallely Kristen M. . 5 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 352 "13C chemical shifts" 251 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4001 'reduced apo-S100beta' 4099 'S100B-Ca(2+)-p53 peptide complex' 4105 'Reduced Calcium-Bound S100B from Rat' 5544 'S100B(beta beta)-Ca2+-TRTK-12 peptide complex' stop_ _Original_release_date 2003-12-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Location of the Zn2+ binding site on S100B as determined by NMR spectroscopy and site-directed mutagenesis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14621986 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilder Paul T. . 2 Baldisseri Donna M. . 3 Udan Ryan . . 4 Vallely Kristen M. . 5 Weber David J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 46 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13410 _Page_last 13421 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_S100B _Saveframe_category molecular_system _Mol_system_name S100B _Abbreviation_common S100B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100B subunit 1' $S100B 'S100B subunit 2' $S100B 'CALCIUM (II) ION, 1' $CA 'CALCIUM (II) ION, 2' $CA 'CALCIUM (II) ION, 3' $CA 'CALCIUM (II) ION, 4' $CA 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'S100B subunit 1' 1 'S100B subunit 2' stop_ loop_ _Biological_function 'Calcium binding protein' 'Zinc binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100B _Abbreviation_common S100B _Molecular_mass 12000 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 GLU 4 3 LEU 5 4 GLU 6 5 LYS 7 6 ALA 8 7 MET 9 8 VAL 10 9 ALA 11 10 LEU 12 11 ILE 13 12 ASP 14 13 VAL 15 14 PHE 16 15 HIS 17 16 GLN 18 17 TYR 19 18 SER 20 19 GLY 21 20 ARG 22 21 GLU 23 22 GLY 24 23 ASP 25 24 LYS 26 25 HIS 27 26 LYS 28 27 LEU 29 28 LYS 30 29 LYS 31 30 SER 32 31 GLU 33 32 LEU 34 33 LYS 35 34 GLU 36 35 LEU 37 36 ILE 38 37 ASN 39 38 ASN 40 39 GLU 41 40 LEU 42 41 SER 43 42 HIS 44 43 PHE 45 44 LEU 46 45 GLU 47 46 GLU 48 47 ILE 49 48 LYS 50 49 GLU 51 50 GLN 52 51 GLU 53 52 VAL 54 53 VAL 55 54 ASP 56 55 LYS 57 56 VAL 58 57 MET 59 58 GLU 60 59 THR 61 60 LEU 62 61 ASP 63 62 GLU 64 63 ASP 65 64 GLY 66 65 ASP 67 66 GLY 68 67 GLU 69 68 CYS 70 69 ASP 71 70 PHE 72 71 GLN 73 72 GLU 74 73 PHE 75 74 MET 76 75 ALA 77 76 PHE 78 77 VAL 79 78 SER 80 79 MET 81 80 VAL 82 81 THR 83 82 THR 84 83 ALA 85 84 CYS 86 85 HIS 87 86 GLU 88 87 PHE 89 88 PHE 90 89 GLU 91 90 HIS 92 91 GLU 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 15923 "rat S100B" 98.91 91 100.00 100.00 1.84e-56 BMRB 18995 S100B 98.91 182 97.80 98.90 4.41e-54 BMRB 4001 S100beta 100.00 92 100.00 100.00 3.04e-57 BMRB 4105 S100B 100.00 92 100.00 100.00 3.04e-57 BMRB 5206 S100B 100.00 92 97.83 98.91 3.06e-56 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 100.00 92 100.00 100.00 3.04e-57 PDB 1DT7 "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" 100.00 92 100.00 100.00 3.04e-57 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 98.91 91 97.80 98.90 2.26e-55 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100.00 100.00 3.04e-57 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100.00 100.00 3.04e-57 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100.00 100.00 3.04e-57 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 98.91 91 97.80 98.90 2.26e-55 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 100.00 92 100.00 100.00 3.04e-57 PDB 2H61 "X-ray Structure Of Human Ca2+-loaded S100b" 100.00 92 97.83 98.91 3.06e-56 PDB 2K7O "Ca2+-s100b, Refined With Rdcs" 98.91 91 100.00 100.00 1.84e-56 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 98.91 91 97.80 98.90 2.26e-55 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 98.91 91 97.80 98.90 2.26e-55 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 100.00 92 97.83 98.91 3.06e-56 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 100.00 92 97.83 98.91 3.06e-56 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 100.00 92 97.83 98.91 3.06e-56 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 100.00 92 97.83 98.91 3.06e-56 PDB 4N6I "X-ray Structure Of Human W61 Peptide-ca(2+)-s100b" 100.00 92 97.83 98.91 3.06e-56 DBJ BAB43945 "S100B [Cricetulus griseus]" 100.00 92 97.83 98.91 3.38e-56 DBJ BAE22214 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 8.55e-57 DBJ BAE22413 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 8.55e-57 DBJ BAE36647 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 8.55e-57 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 100.00 92 97.83 98.91 3.10e-56 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 100.00 92 100.00 100.00 3.04e-57 EMBL CAG46920 "S100B [Homo sapiens]" 100.00 92 97.83 98.91 3.06e-56 GB AAA03075 "S100 beta protein [Mus musculus domesticus]" 100.00 92 98.91 100.00 8.55e-57 GB AAA42096 "S100 protein [Rattus norvegicus]" 100.00 92 100.00 100.00 3.04e-57 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 100.00 92 97.83 98.91 3.06e-56 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 100.00 92 97.83 98.91 3.06e-56 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 100.00 92 98.91 100.00 8.55e-57 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 97.83 98.91 3.06e-56 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 100.00 92 97.83 98.91 3.06e-56 REF NP_001233735 "protein S100-B [Cricetulus griseus]" 100.00 92 97.83 98.91 3.38e-56 REF NP_001247455 "protein S100-B [Macaca mulatta]" 100.00 92 97.83 98.91 3.10e-56 REF NP_001270589 "uncharacterized protein LOC101925200 [Macaca fascicularis]" 100.00 92 97.83 98.91 3.10e-56 REF NP_006263 "protein S100-B [Homo sapiens]" 100.00 92 97.83 98.91 3.06e-56 SP P04271 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.83 98.91 3.06e-56 SP P04631 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 100.00 100.00 3.04e-57 SP P50114 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 98.91 100.00 8.55e-57 SP Q6YNR6 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.83 98.91 3.06e-56 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _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 Mon Jun 13 09:45:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ 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 Mon Jun 13 09:56:56 2011 ; 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 $S100B Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $S100B 'recombinant technology' 'E. coli' Escherichia coli HMS174 plasmid pET11b 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 $S100B 3.0 mM [U-15N] CaCl2 10 mM . 'Zinc acetate' 3 mM . TES 10 mM . NaCl 15 mM . 'Sodium azide' 0.34 mM . D2O 10 % . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100B 3.0 mM '[U-13C; U-15N]' CaCl2 10 mM . 'Zinc acetate' 3 mM . TES 10 mM . NaCl 15 mM . 'Sodium azide' 0.34 mM . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_fast_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N fast HSQC' _Sample_label . save_ save_2D_1H-15N_long_range_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N long range HSQC' _Sample_label . save_ save_3D_15N-edited_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _Sample_label . save_ save_3D_15N-edited_HOHAHA-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited HOHAHA-HSQC' _Sample_label . save_ save_3D_15N,15N-edited_HMQC-NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N,15N-edited HMQC-NOESY-HSQC' _Sample_label . save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_4D_13C,15N-edited_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N-edited NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N fast HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N long range HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited HOHAHA-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N,15N-edited HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.1 n/a temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 methyl ppm 0.0 external direct . external . 1 $entry_citation $entry_citation TSP C 13 methyl ppm 0.0 external indirect . external . 0.25144953 $entry_citation $entry_citation TSP N 15 methyl ppm 0.0 external indirect . external . 0.10132909 $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_Chem_Shift_Set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $Conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100B subunit 1' _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 MET C C 176 . . 2 . 1 MET CA C 54.91 . . 3 . 2 SER H H 9.866 . . 4 . 2 SER HA H 4.66 . . 5 . 2 SER HB2 H 2.97 . . 6 . 2 SER HB3 H 4.89 . . 7 . 2 SER C C 174.57 . . 8 . 2 SER CA C 57.61 . . 9 . 2 SER CB C 65.5 . . 10 . 2 SER N N 122.552 . . 11 . 3 GLU H H 9.16 . . 12 . 3 GLU HA H 4.14 . . 13 . 3 GLU HB2 H 2.17 . . 14 . 3 GLU HB3 H 2.17 . . 15 . 3 GLU HG2 H 2.5 . . 16 . 3 GLU HG3 H 2.5 . . 17 . 3 GLU C C 179.75 . . 18 . 3 GLU CA C 59.93 . . 19 . 3 GLU CB C 29.17 . . 20 . 3 GLU N N 120.432 . . 21 . 4 LEU H H 8.747 . . 22 . 4 LEU HA H 4.17 . . 23 . 4 LEU HB2 H 1.8 . . 24 . 4 LEU HB3 H 2.08 . . 25 . 4 LEU HG H 1.79 . . 26 . 4 LEU HD1 H 1.28 . . 27 . 4 LEU HD2 H 1.05 . . 28 . 4 LEU C C 177.79 . . 29 . 4 LEU CA C 58.05 . . 30 . 4 LEU CB C 42.41 . . 31 . 4 LEU N N 121.854 . . 32 . 5 GLU H H 8.195 . . 33 . 5 GLU HA H 3.95 . . 34 . 5 GLU HB2 H 1.61 . . 35 . 5 GLU HB3 H 1.61 . . 36 . 5 GLU HG2 H 2.22 . . 37 . 5 GLU HG3 H 2.22 . . 38 . 5 GLU C C 179.04 . . 39 . 5 GLU CA C 59.84 . . 40 . 5 GLU CB C 29.76 . . 41 . 5 GLU N N 120.411 . . 42 . 6 LYS H H 8.683 . . 43 . 6 LYS HA H 3.91 . . 44 . 6 LYS HB2 H 1.85 . . 45 . 6 LYS HB3 H 1.85 . . 46 . 6 LYS HG2 H 1.42 . . 47 . 6 LYS HG3 H 1.42 . . 48 . 6 LYS HD2 H 1.66 . . 49 . 6 LYS HD3 H 1.66 . . 50 . 6 LYS HE2 H 2.92 . . 51 . 6 LYS HE3 H 2.92 . . 52 . 6 LYS C C 179.75 . . 53 . 6 LYS CA C 60.2 . . 54 . 6 LYS CB C 32.82 . . 55 . 6 LYS N N 117.506 . . 56 . 7 ALA H H 8.034 . . 57 . 7 ALA HA H 4.25 . . 58 . 7 ALA HB H 1.7 . . 59 . 7 ALA C C 178.86 . . 60 . 7 ALA CA C 55.2 . . 61 . 7 ALA CB C 18.27 . . 62 . 7 ALA N N 124.278 . . 63 . 8 MET H H 8.015 . . 64 . 8 MET HA H 3.91 . . 65 . 8 MET HB2 H 2.15 . . 66 . 8 MET HB3 H 2.5 . . 67 . 8 MET HG2 H 2.5 . . 68 . 8 MET HG3 H 3.67 . . 69 . 8 MET HE H 0.77 . . 70 . 8 MET C C 178.32 . . 71 . 8 MET CA C 60.82 . . 72 . 8 MET CB C 33.27 . . 73 . 8 MET N N 117.49 . . 74 . 9 VAL H H 8.07 . . 75 . 9 VAL HA H 3.63 . . 76 . 9 VAL HB H 2.17 . . 77 . 9 VAL HG1 H 1 . . 78 . 9 VAL HG2 H 1.24 . . 79 . 9 VAL C C 177.79 . . 80 . 9 VAL CA C 67.07 . . 81 . 9 VAL CB C 31.75 . . 82 . 9 VAL N N 117.753 . . 83 . 10 ALA H H 8.141 . . 84 . 10 ALA HA H 4.33 . . 85 . 10 ALA HB H 1.61 . . 86 . 10 ALA C C 180.29 . . 87 . 10 ALA CA C 55.55 . . 88 . 10 ALA CB C 18.51 . . 89 . 10 ALA N N 123.468 . . 90 . 11 LEU H H 7.98 . . 91 . 11 LEU HA H 4.08 . . 92 . 11 LEU C C 178.68 . . 93 . 11 LEU CA C 58.68 . . 94 . 11 LEU CB C 42.18 . . 95 . 11 LEU N N 117.48 . . 96 . 12 ILE H H 7.42 . . 97 . 12 ILE HA H 3.44 . . 98 . 12 ILE HB H 2.01 . . 99 . 12 ILE C C 178.32 . . 100 . 12 ILE CA C 65.91 . . 101 . 12 ILE CB C 38.545 . . 102 . 12 ILE N N 118.589 . . 103 . 13 ASP H H 8.97 . . 104 . 13 ASP HA H 4.55 . . 105 . 13 ASP HB2 H 2.83 . . 106 . 13 ASP HB3 H 2.83 . . 107 . 13 ASP C C 179.93 . . 108 . 13 ASP CA C 57.96 . . 109 . 13 ASP CB C 40.77 . . 110 . 13 ASP N N 122.34 . . 111 . 14 VAL H H 8.844 . . 112 . 14 VAL HA H 4.05 . . 113 . 14 VAL HB H 2.31 . . 114 . 14 VAL C C 177.25 . . 115 . 14 VAL CA C 66.36 . . 116 . 14 VAL CB C 31.16 . . 117 . 14 VAL N N 121.659 . . 118 . 15 PHE H H 7.681 . . 119 . 15 PHE HA H 3.44 . . 120 . 15 PHE HB2 H 2.64 . . 121 . 15 PHE HB3 H 3.02 . . 122 . 15 PHE C C 177.97 . . 123 . 15 PHE CA C 62.875 . . 124 . 15 PHE CB C 38.78 . . 125 . 15 PHE N N 120.571 . . 126 . 16 HIS H H 8.298 . . 127 . 16 HIS HA H 4.47 . . 128 . 16 HIS C C 178.15 . . 129 . 16 HIS N N 117.463 . . 130 . 17 GLN H H 8.397 . . 131 . 17 GLN HA H 3.91 . . 132 . 17 GLN HB2 H 2.03 . . 133 . 17 GLN HB3 H 2.27 . . 134 . 17 GLN HG2 H 2.03 . . 135 . 17 GLN HG3 H 2.27 . . 136 . 17 GLN HE21 H 7.097 . . 137 . 17 GLN HE22 H 6.785 . . 138 . 17 GLN C C 177.97 . . 139 . 17 GLN CA C 58.59 . . 140 . 17 GLN CB C 28.35 . . 141 . 17 GLN N N 121.333 . . 142 . 17 GLN NE2 N 110.892 . . 143 . 18 TYR H H 7.337 . . 144 . 18 TYR HA H 4.05 . . 145 . 18 TYR HB2 H 2.41 . . 146 . 18 TYR HB3 H 2.64 . . 147 . 18 TYR C C 176.18 . . 148 . 18 TYR CA C 61.27 . . 149 . 18 TYR CB C 40.185 . . 150 . 18 TYR N N 115.778 . . 151 . 19 SER H H 8.669 . . 152 . 19 SER HA H 3.58 . . 153 . 19 SER HB3 H 3.11 . . 154 . 19 SER C C 177.79 . . 155 . 19 SER CA C 61.89 . . 156 . 19 SER N N 115.457 . . 157 . 20 GLY H H 7.481 . . 158 . 20 GLY HA2 H 3.86 . . 159 . 20 GLY HA3 H 4.1 . . 160 . 20 GLY C C 173.5 . . 161 . 20 GLY CA C 45.73 . . 162 . 20 GLY N N 110.103 . . 163 . 21 ARG H H 7.016 . . 164 . 21 ARG HA H 3.95 . . 165 . 21 ARG HB2 H 1.99 . . 166 . 21 ARG HB3 H 2.17 . . 167 . 21 ARG HG2 H 1.61 . . 168 . 21 ARG HG3 H 1.8 . . 169 . 21 ARG HD2 H 3.25 . . 170 . 21 ARG HD3 H 3.25 . . 171 . 21 ARG C C 177.43 . . 172 . 21 ARG CA C 59.75 . . 173 . 21 ARG CB C 31.045 . . 174 . 21 ARG N N 121.414 . . 175 . 22 GLU H H 9.401 . . 176 . 22 GLU HA H 4.63 . . 177 . 22 GLU CA C 54.75 . . 178 . 22 GLU CB C 35.38 . . 179 . 22 GLU N N 116.595 . . 180 . 25 LYS C C 175.82 . . 181 . 26 HIS H H 9.22 . . 182 . 26 HIS HA H 4.98 . . 183 . 26 HIS C C 173.5 . . 184 . 26 HIS CA C 54.21 . . 185 . 26 HIS CB C 32.17 . . 186 . 26 HIS N N 119.82 . . 187 . 27 LYS H H 7.037 . . 188 . 27 LYS HA H 4.99 . . 189 . 27 LYS C C 174.93 . . 190 . 27 LYS CA C 55.55 . . 191 . 27 LYS CB C 39.25 . . 192 . 27 LYS N N 114.63 . . 193 . 28 LEU H H 9.48 . . 194 . 28 LEU HA H 5.08 . . 195 . 28 LEU C C 175.82 . . 196 . 28 LEU CA C 52.785 . . 197 . 28 LEU CB C 43.655 . . 198 . 28 LEU N N 126.438 . . 199 . 29 LYS H H 9.777 . . 200 . 29 LYS HA H 4.66 . . 201 . 29 LYS HB2 H 1.94 . . 202 . 29 LYS HB3 H 1.94 . . 203 . 29 LYS HG2 H 1.56 . . 204 . 29 LYS HG3 H 1.56 . . 205 . 29 LYS C C 177.79 . . 206 . 29 LYS CA C 55.2 . . 207 . 29 LYS CB C 32.92 . . 208 . 29 LYS N N 125 . . 209 . 30 LYS H H 9.032 . . 210 . 30 LYS HA H 3.67 . . 211 . 30 LYS C C 177.79 . . 212 . 30 LYS CA C 62.52 . . 213 . 30 LYS CB C 32.105 . . 214 . 30 LYS N N 122.313 . . 215 . 31 SER H H 8.07 . . 216 . 31 SER HA H 4.1 . . 217 . 31 SER C C 177.25 . . 218 . 31 SER CA C 61.09 . . 219 . 31 SER N N 111.44 . . 220 . 32 GLU H H 6.587 . . 221 . 32 GLU HA H 4.24 . . 222 . 32 GLU HB2 H 2.05 . . 223 . 32 GLU HB3 H 2.31 . . 224 . 32 GLU HG2 H 2.31 . . 225 . 32 GLU HG3 H 2.44 . . 226 . 32 GLU C C 177.97 . . 227 . 32 GLU CA C 58.77 . . 228 . 32 GLU N N 123.971 . . 229 . 33 LEU H H 8.404 . . 230 . 33 LEU HA H 3.91 . . 231 . 33 LEU C C 177.43 . . 232 . 33 LEU CA C 57.61 . . 233 . 33 LEU CB C 42.06 . . 234 . 33 LEU N N 120.55 . . 235 . 34 LYS H H 8.309 . . 236 . 34 LYS HA H 3.63 . . 237 . 34 LYS C C 177.25 . . 238 . 34 LYS CA C 60.29 . . 239 . 34 LYS CB C 32.57 . . 240 . 34 LYS N N 118.792 . . 241 . 35 GLU H H 7.318 . . 242 . 35 GLU HA H 4 . . 243 . 35 GLU HB2 H 2.27 . . 244 . 35 GLU HB3 H 2.27 . . 245 . 35 GLU HG2 H 2.55 . . 246 . 35 GLU HG3 H 2.5 . . 247 . 35 GLU C C 177.97 . . 248 . 35 GLU CA C 59.3 . . 249 . 35 GLU CB C 29.29 . . 250 . 35 GLU N N 117.072 . . 251 . 36 LEU H H 7.932 . . 252 . 36 LEU HA H 2.64 . . 253 . 36 LEU HB2 H 0.95 . . 254 . 36 LEU HB3 H 1.56 . . 255 . 36 LEU C C 179.22 . . 256 . 36 LEU CA C 59.57 . . 257 . 36 LEU CB C 41.94 . . 258 . 36 LEU N N 123.755 . . 259 . 37 ILE H H 8.335 . . 260 . 37 ILE HA H 3.44 . . 261 . 37 ILE C C 178.32 . . 262 . 37 ILE CA C 66.18 . . 263 . 37 ILE CB C 38.545 . . 264 . 37 ILE N N 121.435 . . 265 . 38 ASN H H 8.278 . . 266 . 38 ASN HA H 4.52 . . 267 . 38 ASN HB2 H 2.78 . . 268 . 38 ASN HB3 H 2.78 . . 269 . 38 ASN HD21 H 7.436 . . 270 . 38 ASN HD22 H 7.029 . . 271 . 38 ASN C C 177.43 . . 272 . 38 ASN CA C 54.93 . . 273 . 38 ASN CB C 37.32 . . 274 . 38 ASN N N 117.963 . . 275 . 38 ASN ND2 N 107.571 . . 276 . 39 ASN H H 8.219 . . 277 . 39 ASN HA H 4.8 . . 278 . 39 ASN HD21 H 7.939 . . 279 . 39 ASN HD22 H 7.107 . . 280 . 39 ASN C C 176.9 . . 281 . 39 ASN CA C 55.02 . . 282 . 39 ASN CB C 40.54 . . 283 . 39 ASN N N 114.889 . . 284 . 39 ASN ND2 N 113.723 . . 285 . 40 GLU H H 8.486 . . 286 . 40 GLU HA H 5.03 . . 287 . 40 GLU HB2 H 1.89 . . 288 . 40 GLU HB3 H 2.52 . . 289 . 40 GLU C C 178.15 . . 290 . 40 GLU CA C 55.02 . . 291 . 40 GLU CB C 30.93 . . 292 . 40 GLU N N 114.094 . . 293 . 41 LEU H H 7.531 . . 294 . 41 LEU HA H 5.31 . . 295 . 41 LEU HB2 H 1.99 . . 296 . 41 LEU HB3 H 1.99 . . 297 . 41 LEU C C 177.43 . . 298 . 41 LEU CA C 53.86 . . 299 . 41 LEU CB C 42.41 . . 300 . 41 LEU N N 120.745 . . 301 . 42 SER H H 7.423 . . 302 . 42 SER HA H 4.42 . . 303 . 42 SER HB2 H 3.81 . . 304 . 42 SER HB3 H 3.81 . . 305 . 42 SER C C 175.82 . . 306 . 42 SER CA C 60.64 . . 307 . 42 SER CB C 63.745 . . 308 . 42 SER N N 114.706 . . 309 . 43 HIS H H 9.829 . . 310 . 43 HIS HA H 4.61 . . 311 . 43 HIS HB2 H 2.76 . . 312 . 43 HIS HB3 H 3.18 . . 313 . 43 HIS C C 176.18 . . 314 . 43 HIS CA C 58.5 . . 315 . 43 HIS CB C 28.35 . . 316 . 43 HIS N N 121.719 . . 317 . 44 PHE H H 7.684 . . 318 . 44 PHE HA H 4.89 . . 319 . 44 PHE HB2 H 2.8 . . 320 . 44 PHE HB3 H 3.25 . . 321 . 44 PHE C C 175.29 . . 322 . 44 PHE CA C 56.36 . . 323 . 44 PHE CB C 40.42 . . 324 . 44 PHE N N 118.818 . . 325 . 45 LEU H H 8.363 . . 326 . 45 LEU HA H 4.66 . . 327 . 45 LEU HB2 H 1.61 . . 328 . 45 LEU HB3 H 1.61 . . 329 . 45 LEU C C 176.36 . . 330 . 45 LEU CA C 54.3 . . 331 . 45 LEU CB C 44.285 . . 332 . 45 LEU N N 120.738 . . 333 . 46 GLU H H 7.954 . . 334 . 46 GLU HA H 4.05 . . 335 . 46 GLU HB2 H 1.94 . . 336 . 46 GLU HB3 H 1.94 . . 337 . 46 GLU HG2 H 2.31 . . 338 . 46 GLU HG3 H 2.31 . . 339 . 46 GLU C C 175.82 . . 340 . 46 GLU CA C 56.8 . . 341 . 46 GLU CB C 30.46 . . 342 . 46 GLU N N 121.278 . . 343 . 47 GLU H H 8.056 . . 344 . 47 GLU HA H 4.05 . . 345 . 47 GLU C C 177.25 . . 346 . 47 GLU CA C 56.8 . . 347 . 47 GLU CB C 30.46 . . 348 . 47 GLU N N 122.339 . . 349 . 48 ILE H H 9.4 . . 350 . 48 ILE HA H 4.06 . . 351 . 48 ILE C C 176.18 . . 352 . 48 ILE CA C 62.005 . . 353 . 48 ILE N N 125.74 . . 354 . 49 LYS H H 8.755 . . 355 . 49 LYS HA H 4.42 . . 356 . 49 LYS C C 176.36 . . 357 . 49 LYS CA C 56.54 . . 358 . 49 LYS CB C 34.21 . . 359 . 49 LYS N N 126.217 . . 360 . 50 GLU H H 7.607 . . 361 . 50 GLU HA H 4.52 . . 362 . 50 GLU HB2 H 2.27 . . 363 . 50 GLU HB3 H 1.94 . . 364 . 50 GLU HG2 H 2.27 . . 365 . 50 GLU HG3 H 2.27 . . 366 . 50 GLU CA C 55.64 . . 367 . 50 GLU CB C 31.365 . . 368 . 50 GLU N N 119.064 . . 369 . 51 GLN HA H 3.89 . . 370 . 51 GLN HE21 H 7.939 . . 371 . 51 GLN HE22 H 6.429 . . 372 . 51 GLN C C 177.25 . . 373 . 51 GLN CA C 58.32 . . 374 . 51 GLN CB C 28.55 . . 375 . 51 GLN NE2 N 113.329 . . 376 . 52 GLU H H 9.141 . . 377 . 52 GLU HA H 4.19 . . 378 . 52 GLU HB2 H 2.01 . . 379 . 52 GLU HB3 H 2.01 . . 380 . 52 GLU HG2 H 2.31 . . 381 . 52 GLU HG3 H 2.31 . . 382 . 52 GLU C C 178.32 . . 383 . 52 GLU CA C 59.48 . . 384 . 52 GLU CB C 29.405 . . 385 . 52 GLU N N 117.851 . . 386 . 53 VAL H H 7.275 . . 387 . 53 VAL HA H 3.79 . . 388 . 53 VAL HB H 2.22 . . 389 . 53 VAL HG1 H 1.02 . . 390 . 53 VAL HG2 H 1.02 . . 391 . 53 VAL C C 177.97 . . 392 . 53 VAL CA C 66 . . 393 . 53 VAL CB C 31.76 . . 394 . 53 VAL N N 118.835 . . 395 . 54 VAL H H 7.285 . . 396 . 54 VAL HA H 3.63 . . 397 . 54 VAL HB H 2.1 . . 398 . 54 VAL HG1 H 0.95 . . 399 . 54 VAL HG2 H 0.95 . . 400 . 54 VAL C C 177.07 . . 401 . 54 VAL CA C 66 . . 402 . 54 VAL CB C 31.63 . . 403 . 54 VAL N N 119.886 . . 404 . 55 ASP H H 8.358 . . 405 . 55 ASP HA H 4.14 . . 406 . 55 ASP C C 178.68 . . 407 . 55 ASP CA C 58.05 . . 408 . 55 ASP CB C 40.07 . . 409 . 55 ASP N N 121.834 . . 410 . 56 LYS H H 7.519 . . 411 . 56 LYS HA H 4.14 . . 412 . 56 LYS HB2 H 1.94 . . 413 . 56 LYS HB3 H 1.94 . . 414 . 56 LYS HG2 H 1.52 . . 415 . 56 LYS HG3 H 1.52 . . 416 . 56 LYS HE2 H 2.97 . . 417 . 56 LYS HE3 H 2.97 . . 418 . 56 LYS C C 179.4 . . 419 . 56 LYS CA C 58.77 . . 420 . 56 LYS CB C 32.1 . . 421 . 56 LYS N N 120.508 . . 422 . 57 VAL H H 8.068 . . 423 . 57 VAL HA H 4.14 . . 424 . 57 VAL HB H 1.99 . . 425 . 57 VAL HG1 H 0.72 . . 426 . 57 VAL HG2 H 1 . . 427 . 57 VAL C C 178.5 . . 428 . 57 VAL CA C 66.71 . . 429 . 57 VAL CB C 31.75 . . 430 . 57 VAL N N 121.653 . . 431 . 58 MET H H 8.369 . . 432 . 58 MET HA H 4.19 . . 433 . 58 MET HB2 H 2.13 . . 434 . 58 MET HB3 H 2.13 . . 435 . 58 MET HG2 H 2.41 . . 436 . 58 MET HG3 H 2.41 . . 437 . 58 MET HE H 1.75 . . 438 . 58 MET C C 177.43 . . 439 . 58 MET CA C 57.7 . . 440 . 58 MET CB C 30.815 . . 441 . 58 MET N N 118.969 . . 442 . 59 GLU H H 7.99 . . 443 . 59 GLU HA H 4.05 . . 444 . 59 GLU HB2 H 2.15 . . 445 . 59 GLU HB3 H 2.15 . . 446 . 59 GLU HG2 H 2.36 . . 447 . 59 GLU HG3 H 2.36 . . 448 . 59 GLU C C 180.47 . . 449 . 59 GLU CA C 59.21 . . 450 . 59 GLU CB C 29.76 . . 451 . 59 GLU N N 118.069 . . 452 . 60 THR H H 7.609 . . 453 . 60 THR HA H 4.1 . . 454 . 60 THR HB H 4.38 . . 455 . 60 THR HG2 H 1.24 . . 456 . 60 THR C C 177.25 . . 457 . 60 THR CA C 65.285 . . 458 . 60 THR CB C 69.37 . . 459 . 60 THR N N 112.73 . . 460 . 61 LEU H H 7.564 . . 461 . 61 LEU HA H 4.33 . . 462 . 61 LEU HB2 H 1.52 . . 463 . 61 LEU HB3 H 1.7 . . 464 . 61 LEU C C 177.97 . . 465 . 61 LEU CA C 55.64 . . 466 . 61 LEU CB C 43.59 . . 467 . 61 LEU N N 120.065 . . 468 . 62 ASP H H 7.907 . . 469 . 62 ASP HA H 4.56 . . 470 . 62 ASP HB2 H 2.41 . . 471 . 62 ASP HB3 H 2.76 . . 472 . 62 ASP C C 176.36 . . 473 . 62 ASP CA C 54.21 . . 474 . 62 ASP CB C 39.835 . . 475 . 62 ASP N N 116.924 . . 476 . 63 GLU H H 8.898 . . 477 . 63 GLU HA H 4.24 . . 478 . 63 GLU C C 177.79 . . 479 . 63 GLU CA C 58.23 . . 480 . 63 GLU CB C 30.93 . . 481 . 63 GLU N N 130.13 . . 482 . 64 ASP H H 8.161 . . 483 . 64 ASP HA H 4.66 . . 484 . 64 ASP HB2 H 2.65 . . 485 . 64 ASP HB3 H 2.97 . . 486 . 64 ASP C C 178.15 . . 487 . 64 ASP CA C 53.32 . . 488 . 64 ASP CB C 40.185 . . 489 . 64 ASP N N 116.053 . . 490 . 65 GLY H H 7.575 . . 491 . 65 GLY HA2 H 3.83 . . 492 . 65 GLY HA3 H 3.96 . . 493 . 65 GLY C C 175.29 . . 494 . 65 GLY CA C 47.61 . . 495 . 65 GLY N N 109.339 . . 496 . 66 ASP H H 8.33 . . 497 . 66 ASP HA H 4.52 . . 498 . 66 ASP HB2 H 2.55 . . 499 . 66 ASP HB3 H 3.02 . . 500 . 66 ASP C C 177.43 . . 501 . 66 ASP CA C 53.68 . . 502 . 66 ASP CB C 40.3 . . 503 . 66 ASP N N 121.07 . . 504 . 67 GLY H H 10.177 . . 505 . 67 GLY HA2 H 3.44 . . 506 . 67 GLY HA3 H 4.07 . . 507 . 67 GLY C C 172.79 . . 508 . 67 GLY CA C 45.82 . . 509 . 67 GLY N N 114.031 . . 510 . 68 GLU H H 7.88 . . 511 . 68 GLU HA H 4.8 . . 512 . 68 GLU C C 175.11 . . 513 . 68 GLU CA C 54.93 . . 514 . 68 GLU CB C 34.33 . . 515 . 68 GLU N N 119.005 . . 516 . 69 CYS H H 9.473 . . 517 . 69 CYS HA H 5.74 . . 518 . 69 CYS HB2 H 2.45 . . 519 . 69 CYS HB3 H 3.2 . . 520 . 69 CYS C C 174.93 . . 521 . 69 CYS CA C 57.07 . . 522 . 69 CYS CB C 27.12 . . 523 . 69 CYS N N 124.528 . . 524 . 70 ASP H H 9.714 . . 525 . 70 ASP HA H 5.08 . . 526 . 70 ASP C C 175.65 . . 527 . 70 ASP CA C 52.875 . . 528 . 70 ASP CB C 40.54 . . 529 . 70 ASP N N 131.716 . . 530 . 71 PHE H H 8.812 . . 531 . 71 PHE HA H 4.66 . . 532 . 71 PHE C C 176.54 . . 533 . 71 PHE CA C 63.41 . . 534 . 71 PHE CB C 38.9 . . 535 . 71 PHE N N 118.762 . . 536 . 72 GLN H H 7.88 . . 537 . 72 GLN HA H 3.72 . . 538 . 72 GLN HE21 H 7.604 . . 539 . 72 GLN HE22 H 6.873 . . 540 . 72 GLN C C 179.75 . . 541 . 72 GLN CA C 59.75 . . 542 . 72 GLN CB C 28.47 . . 543 . 72 GLN N N 119.005 . . 544 . 72 GLN NE2 N 113.089 . . 545 . 73 GLU H H 8.727 . . 546 . 73 GLU HA H 4.19 . . 547 . 73 GLU C C 179.22 . . 548 . 73 GLU CA C 58.77 . . 549 . 73 GLU CB C 29.99 . . 550 . 73 GLU N N 123.859 . . 551 . 74 PHE H H 8.803 . . 552 . 74 PHE HA H 4.19 . . 553 . 74 PHE HB2 H 2.92 . . 554 . 74 PHE HB3 H 3.06 . . 555 . 74 PHE C C 177.25 . . 556 . 74 PHE CA C 60.73 . . 557 . 74 PHE CB C 39.25 . . 558 . 74 PHE N N 122.778 . . 559 . 75 MET H H 8.025 . . 560 . 75 MET HA H 4.19 . . 561 . 75 MET HB2 H 1.94 . . 562 . 75 MET HB3 H 1.94 . . 563 . 75 MET C C 179.93 . . 564 . 75 MET CA C 55.375 . . 565 . 75 MET CB C 29.04 . . 566 . 75 MET N N 119.41 . . 567 . 76 ALA H H 7.586 . . 568 . 76 ALA HA H 4.19 . . 569 . 76 ALA HB H 1.61 . . 570 . 76 ALA C C 180.65 . . 571 . 76 ALA CA C 55.55 . . 572 . 76 ALA CB C 17.57 . . 573 . 76 ALA N N 126.314 . . 574 . 77 PHE H H 7.73 . . 575 . 77 PHE HA H 4.35 . . 576 . 77 PHE HB2 H 3.25 . . 577 . 77 PHE HB3 H 3.39 . . 578 . 77 PHE C C 176.72 . . 579 . 77 PHE CA C 60.2 . . 580 . 77 PHE CB C 38.195 . . 581 . 77 PHE N N 123.037 . . 582 . 78 VAL H H 8.642 . . 583 . 78 VAL HA H 2.88 . . 584 . 78 VAL HB H 1.8 . . 585 . 78 VAL HG1 H 0.58 . . 586 . 78 VAL HG2 H 0.25 . . 587 . 78 VAL C C 179.93 . . 588 . 78 VAL CA C 66.58 . . 589 . 78 VAL CB C 31.28 . . 590 . 78 VAL N N 120.142 . . 591 . 79 SER H H 8.422 . . 592 . 79 SER HA H 3.95 . . 593 . 79 SER HB2 H 3.77 . . 594 . 79 SER HB3 H 3.77 . . 595 . 79 SER C C 175.82 . . 596 . 79 SER CA C 63.23 . . 597 . 79 SER CB C 62.33 . . 598 . 79 SER N N 119.22 . . 599 . 80 MET H H 7.924 . . 600 . 80 MET HA H 4.05 . . 601 . 80 MET HB2 H 2.22 . . 602 . 80 MET HB3 H 2.22 . . 603 . 80 MET HG2 H 2.5 . . 604 . 80 MET HG3 H 2.69 . . 605 . 80 MET C C 178.86 . . 606 . 80 MET CA C 59.57 . . 607 . 80 MET CB C 32.92 . . 608 . 80 MET N N 124.52 . . 609 . 81 VAL H H 8.289 . . 610 . 81 VAL HA H 3.58 . . 611 . 81 VAL HB H 1.61 . . 612 . 81 VAL HG1 H 0.77 . . 613 . 81 VAL HG2 H 0.35 . . 614 . 81 VAL C C 178.15 . . 615 . 81 VAL CA C 66.27 . . 616 . 81 VAL CB C 32.105 . . 617 . 81 VAL N N 120.812 . . 618 . 82 THR H H 8.673 . . 619 . 82 THR HA H 3.72 . . 620 . 82 THR HB H 4.16 . . 621 . 82 THR HG2 H 1.42 . . 622 . 82 THR C C 177.25 . . 623 . 82 THR CA C 68.59 . . 624 . 82 THR N N 118.794 . . 625 . 83 THR H H 8.156 . . 626 . 83 THR HA H 4.05 . . 627 . 83 THR HB H 4.28 . . 628 . 83 THR HG2 H 1.28 . . 629 . 83 THR C C 176.54 . . 630 . 83 THR CA C 67.52 . . 631 . 83 THR CB C 68.31 . . 632 . 83 THR N N 117.787 . . 633 . 84 ALA H H 7.596 . . 634 . 84 ALA HA H 4.19 . . 635 . 84 ALA HB H 1.47 . . 636 . 84 ALA C C 180.47 . . 637 . 84 ALA CA C 55.375 . . 638 . 84 ALA CB C 17.925 . . 639 . 84 ALA N N 125.513 . . 640 . 85 CYS H H 8.392 . . 641 . 85 CYS HA H 3.72 . . 642 . 85 CYS HB2 H 2.31 . . 643 . 85 CYS HB3 H 2.6 . . 644 . 85 CYS C C 175.47 . . 645 . 85 CYS CA C 62.965 . . 646 . 85 CYS CB C 25.977 . . 647 . 85 CYS N N 118.527 . . 648 . 86 HIS H H 8.2 . . 649 . 86 HIS HA H 3.98 . . 650 . 86 HIS HB2 H 2.64 . . 651 . 86 HIS HB3 H 3.2 . . 652 . 86 HIS C C 175.65 . . 653 . 86 HIS CA C 58.89 . . 654 . 86 HIS CB C 28.66 . . 655 . 86 HIS N N 119.217 . . 656 . 87 GLU H H 7.419 . . 657 . 87 GLU HA H 3.77 . . 658 . 87 GLU HB2 H 1.94 . . 659 . 87 GLU HB3 H 1.94 . . 660 . 87 GLU HG2 H 2.22 . . 661 . 87 GLU HG3 H 2.22 . . 662 . 87 GLU C C 175.82 . . 663 . 87 GLU CA C 58.68 . . 664 . 87 GLU CB C 29.875 . . 665 . 87 GLU N N 115.998 . . 666 . 88 PHE H H 7.756 . . 667 . 88 PHE HA H 4.38 . . 668 . 88 PHE HB2 H 2.78 . . 669 . 88 PHE HB3 H 3.02 . . 670 . 88 PHE CA C 60.73 . . 671 . 88 PHE CB C 39.13 . . 672 . 88 PHE N N 119.005 . . 673 . 89 PHE H H 8.022 . . 674 . 89 PHE HB2 H 3.11 . . 675 . 89 PHE CA C 55.46 . . 676 . 89 PHE CB C 29.05 . . 677 . 89 PHE N N 119.201 . . 678 . 90 GLU CA C 56.08 . . 679 . 90 GLU CB C 29.59 . . 680 . 91 HIS H H 7.89 . . 681 . 91 HIS HA H 4.65 . . 682 . 91 HIS C C 173.86 . . 683 . 91 HIS CA C 56.245 . . 684 . 91 HIS CB C 29.52 . . 685 . 91 HIS N N 120.82 . . 686 . 92 GLU H H 8.038 . . 687 . 92 GLU HA H 4.05 . . 688 . 92 GLU HB2 H 2.13 . . 689 . 92 GLU HB3 H 1.85 . . 690 . 92 GLU HG2 H 2.17 . . 691 . 92 GLU HG3 H 2.17 . . 692 . 92 GLU CA C 58.32 . . 693 . 92 GLU CB C 31.16 . . 694 . 92 GLU N N 128.171 . . stop_ save_