data_4099 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Ca2+-Dependent Interaction of S100B(bb)with a Peptide Derived from p53 ; _BMRB_accession_number 4099 _BMRB_flat_file_name bmr4099.str _Entry_type original _Submission_date 1998-03-05 _Accession_date 1998-03-05 _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 Rustandi Richard R. . 2 Drohat Alexander C. . 3 Baldisseri Donna M. . 4 Wilder Paul T. . 5 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1086 "13C chemical shifts" 594 "15N chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-08-12 original author . stop_ _Original_release_date 1998-08-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Rustandi, R. R., Drohat, A. C., Baldisseri, D. M., Wilder, P. T., and Weber, D. J., "The Ca2+-Dependent Interaction of S100B(bb)with a Peptide Derived from p53," Biochemistry, 37, 1951-1960 (1998). ; _Citation_title 'The Ca2+-Dependent Interaction of S100B(bb)with a Peptide Derived from p53' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rustandi Richard R. . 2 Drohat Alexander C. . 3 Baldisseri Donna M. . 4 Wilder Paul T. . 5 Weber David J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1951 _Page_last 1960 _Year 1998 _Details . loop_ _Keyword NMR 'nuclear magnetic resonance' S100B(bb) 'S100 family' stop_ save_ ################################## # Molecular system description # ################################## save_system_S100B-Ca(2+)-p53_peptide_complex _Saveframe_category molecular_system _Mol_system_name S100B-Ca(2+)-p53_peptide_complex _Abbreviation_common S100B-p53_peptide_complex _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label a_chain $S100B_beta b_chain $S100B_beta Ca_1 $CA Ca_2 $CA p53_peptide_1 $p53_peptide p53_peptide_2 $p53_peptide stop_ _System_molecular_weight 24000 _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100B_beta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S100B beta' _Abbreviation_common 'S100B beta' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DEDGDGECDFQEFMAFVSMV TTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 GLU 5 LYS 6 ALA 7 MET 8 VAL 9 ALA 10 LEU 11 ILE 12 ASP 13 VAL 14 PHE 15 HIS 16 GLN 17 TYR 18 SER 19 GLY 20 ARG 21 GLU 22 GLY 23 ASP 24 LYS 25 HIS 26 LYS 27 LEU 28 LYS 29 LYS 30 SER 31 GLU 32 LEU 33 LYS 34 GLU 35 LEU 36 ILE 37 ASN 38 ASN 39 GLU 40 LEU 41 SER 42 HIS 43 PHE 44 LEU 45 GLU 46 GLU 47 ILE 48 LYS 49 GLU 50 GLN 51 GLU 52 VAL 53 VAL 54 ASP 55 LYS 56 VAL 57 MET 58 GLU 59 THR 60 LEU 61 ASP 62 GLU 63 ASP 64 GLY 65 ASP 66 GLY 67 GLU 68 CYS 69 ASP 70 PHE 71 GLN 72 GLU 73 PHE 74 MET 75 ALA 76 PHE 77 VAL 78 SER 79 MET 80 VAL 81 THR 82 THR 83 ALA 84 CYS 85 HIS 86 GLU 87 PHE 88 PHE 89 GLU 90 HIS 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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" 100.00 91 100.00 100.00 2.68e-56 BMRB 4001 S100beta 100.00 92 100.00 100.00 2.67e-56 BMRB 4105 S100B 100.00 92 100.00 100.00 2.67e-56 BMRB 4702 "S100B beta" 100.00 91 100.00 100.00 2.68e-56 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 100.00 92 100.00 100.00 2.67e-56 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 2.67e-56 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 100.00 91 97.80 98.90 2.79e-55 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100.00 100.00 2.67e-56 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 100.00 91 97.80 98.90 2.79e-55 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 2H61 "X-ray Structure Of Human Ca2+-loaded S100b" 100.00 92 97.80 98.90 2.88e-55 PDB 2K7O "Ca2+-s100b, Refined With Rdcs" 100.00 91 100.00 100.00 2.68e-56 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 100.00 91 97.80 98.90 2.79e-55 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 100.00 91 97.80 98.90 2.79e-55 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 100.00 92 97.80 98.90 3.21e-55 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 100.00 92 97.80 98.90 2.88e-55 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 100.00 92 97.80 98.90 3.21e-55 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 100.00 92 97.80 98.90 3.21e-55 PDB 4XYN "X-ray Structure Of Ca(2+)-s100b With Human Rage-derived W61 Peptide" 100.00 92 97.80 98.90 3.21e-55 PDB 5CSF "S100b-rsk1 Crystal Structure A" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSI "S100b-rsk1 Crystal Structure A'" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSJ "S100b-rsk1 Crystal Structure B" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSN "S100b-rsk1 Crystal Structure C" 100.00 95 97.80 98.90 3.50e-55 DBJ BAB43945 "S100B [Cricetulus griseus]" 100.00 92 97.80 98.90 2.67e-55 DBJ BAE22214 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE22413 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE36647 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 100.00 92 97.80 98.90 2.91e-55 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 100.00 92 100.00 100.00 2.67e-56 EMBL CAG46920 "S100B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAA03075 "S100 beta protein [Mus musculus domesticus]" 100.00 92 98.90 100.00 6.61e-56 GB AAA42096 "S100 protein [Rattus norvegicus]" 100.00 92 100.00 100.00 2.67e-56 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 97.80 98.90 3.21e-55 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 100.00 92 97.80 98.90 3.21e-55 REF NP_001233735 "protein S100-B [Cricetulus griseus]" 100.00 92 97.80 98.90 2.67e-55 REF NP_001247455 "protein S100-B [Macaca mulatta]" 100.00 92 97.80 98.90 2.91e-55 REF NP_001270589 "uncharacterized protein LOC101925200 [Macaca fascicularis]" 100.00 92 97.80 98.90 2.91e-55 REF NP_006263 "protein S100-B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 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 97.80 98.90 3.21e-55 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 2.67e-56 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 98.90 100.00 6.61e-56 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 97.80 98.90 3.21e-55 stop_ save_ save_p53_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p53 _Name_variant p53_peptide _Abbreviation_common p53_peptide _Molecular_mass 2500 _Mol_thiol_state . _Details . _Residue_count 22 _Mol_residue_sequence ; XHLKSKKGQSTSRHKKLMFK TX ; loop_ _Residue_seq_code _Residue_label 1 X 2 HIS 3 LEU 4 LYS 5 SER 6 LYS 7 LYS 8 GLY 9 GLN 10 SER 11 THR 12 SER 13 ARG 14 HIS 15 LYS 16 LYS 17 LEU 18 MET 19 PHE 20 LYS 21 THR 22 X stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant $S100B_beta rat . eucaryote Animalia Rattus novergicus plasmid stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $S100B_beta 'recombinant technology' 'E. coli' . . HMS174(DE3) . $p53_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B_beta . mM 3.0 3.3 . $p53_peptide . mM 4.8 5.3 . EDTA 0.1 mM . . . NaN3 .34 mM . . . DTT 5 mM . . . NaCl 17 mM . . . Tris-HCl-d11 10 mM . . . D2O 10 % . . . CaCl2 6.3 mM . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B_beta . mM 3.0 3.3 [U-15N] $p53_peptide . mM 4.8 5.3 . EDTA 0.1 mM . . . NaN3 .34 mM . . . DTT 5 mM . . . NaCl 17 mM . . . Tris-HCl-d11 10 mM . . . D2O 10 % . . . CaCl2 6.3 mM . . . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B_beta . mM 3.0 3.3 [U-13C;U-15N] $p53_peptide . mM 4.8 5.3 . EDTA 0.1 mM . . . NaN3 .34 mM . . . DTT 5 mM . . . NaCl 17 mM . . . Tris-HCl-d11 10 mM . . . D2O 10 % . . . CaCl2 6.3 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX600 _Field_strength 600.13 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 C 13 methyl ppm 0.00 external indirect . . . 0.25144953 $entry_citation $entry_citation TSP H 1 methyl ppm 0.00 external direct . . . . $entry_citation $entry_citation TSP N 15 methyl ppm 0.00 external indirect . . . 0.10132905 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name a_chain _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 SER H H 9.63 . 1 2 . 1 SER HA H 4.76 . 1 3 . 1 SER HB2 H 4.99 . 2 4 . 1 SER HB3 H 4.22 . 2 5 . 1 SER CA C 57.6 . 1 6 . 1 SER CB C 65.41 . 1 7 . 1 SER N N 121.09 . 1 8 . 2 GLU H H 9.22 . 1 9 . 2 GLU HA H 4.11 . 1 10 . 2 GLU HB2 H 2.17 . 1 11 . 2 GLU HB3 H 2.17 . 1 12 . 2 GLU HG2 H 2.51 . 1 13 . 2 GLU HG3 H 2.51 . 1 14 . 2 GLU CA C 59.78 . 1 15 . 2 GLU CB C 29.16 . 1 16 . 2 GLU CG C 36.5 . 1 17 . 2 GLU N N 120.62 . 1 18 . 3 LEU H H 8.74 . 1 19 . 3 LEU HA H 4.17 . 1 20 . 3 LEU HB2 H 1.97 . 2 21 . 3 LEU HB3 H 1.84 . 2 22 . 3 LEU HG H 1.76 . 1 23 . 3 LEU HD1 H 1.11 . 2 24 . 3 LEU HD2 H 0.98 . 2 25 . 3 LEU CA C 57.88 . 1 26 . 3 LEU CB C 42.6 . 1 27 . 3 LEU CG C 28.63 . 1 28 . 3 LEU CD1 C 24.5 . 2 29 . 3 LEU CD2 C 26.75 . 2 30 . 3 LEU N N 121.64 . 1 31 . 4 GLU H H 8.18 . 1 32 . 4 GLU HB2 H 2.24 . 1 33 . 4 GLU HB3 H 2.24 . 1 34 . 4 GLU HG2 H 2.47 . 1 35 . 4 GLU HG3 H 2.47 . 1 36 . 4 GLU CA C 59.78 . 1 37 . 4 GLU CB C 29.00 . 1 38 . 4 GLU CG C 36.5 . 1 39 . 4 GLU N N 120.47 . 1 40 . 5 LYS H H 8.7 . 1 41 . 5 LYS HA H 3.92 . 1 42 . 5 LYS HB2 H 1.91 . 1 43 . 5 LYS HB3 H 1.91 . 1 44 . 5 LYS HG2 H 1.4 . 1 45 . 5 LYS HG3 H 1.4 . 1 46 . 5 LYS HD2 H 1.64 . 1 47 . 5 LYS HD3 H 1.64 . 1 48 . 5 LYS HE2 H 2.92 . 1 49 . 5 LYS HE3 H 2.92 . 1 50 . 5 LYS CA C 60.41 . 1 51 . 5 LYS CB C 32.91 . 1 52 . 5 LYS CG C 26.75 . 1 53 . 5 LYS CD C 29.38 . 1 54 . 5 LYS CE C 42.13 . 1 55 . 5 LYS N N 117.73 . 1 56 . 6 ALA H H 8.03 . 1 57 . 6 ALA HA H 4.22 . 1 58 . 6 ALA HB H 1.73 . 1 59 . 6 ALA CA C 55.72 . 1 60 . 6 ALA CB C 18.53 . 1 61 . 6 ALA N N 124.14 . 1 62 . 7 MET H H 8.03 . 1 63 . 7 MET HA H 3.9 . 1 64 . 7 MET HB2 H 2.37 . 2 65 . 7 MET HB3 H 2.11 . 2 66 . 7 MET HG2 H 2.84 . 2 67 . 7 MET HG3 H 2.57 . 2 68 . 7 MET HE H 1.77 . 1 69 . 7 MET CA C 60.7 . 1 70 . 7 MET CB C 33.2 . 1 71 . 7 MET CG C 32.38 . 1 72 . 7 MET CE C 17.33 . 1 73 . 7 MET N N 117.89 . 1 74 . 8 VAL H H 8.04 . 1 75 . 8 VAL HA H 3.56 . 1 76 . 8 VAL HB H 2.19 . 1 77 . 8 VAL HG1 H 0.99 . 2 78 . 8 VAL HG2 H 1.19 . 2 79 . 8 VAL CA C 66.97 . 1 80 . 8 VAL CB C 31.66 . 1 81 . 8 VAL CG1 C 21.88 . 1 82 . 8 VAL CG2 C 23.75 . 1 83 . 8 VAL N N 117.5 . 1 84 . 9 ALA H H 8.17 . 1 85 . 9 ALA HA H 4.33 . 1 86 . 9 ALA HB H 1.62 . 1 87 . 9 ALA CA C 55.41 . 1 88 . 9 ALA CB C 18.22 . 1 89 . 9 ALA N N 123.44 . 1 90 . 10 LEU H H 8.02 . 1 91 . 10 LEU HA H 4.1 . 1 92 . 10 LEU HB2 H 2.51 . 1 93 . 10 LEU HB3 H 2.51 . 1 94 . 10 LEU HG H 2.37 . 1 95 . 10 LEU HD1 H 0.85 . 1 96 . 10 LEU HD2 H 0.85 . 1 97 . 10 LEU CA C 58.85 . 1 98 . 10 LEU CB C 41.97 . 1 99 . 10 LEU CG C 26.38 . 1 100 . 10 LEU CD1 C 26.00 . 2 101 . 10 LEU CD2 C 24.13 . 2 102 . 10 LEU N N 117.49 . 1 103 . 11 ILE H H 7.43 . 1 104 . 11 ILE HA H 3.65 . 1 105 . 11 ILE HB H 2.02 . 1 106 . 11 ILE HG12 H 0.85 . 2 107 . 11 ILE HG13 H 0.98 . 2 108 . 11 ILE HG2 H 0.78 . 1 109 . 11 ILE HD1 H 0.71 . 1 110 . 11 ILE CA C 66.03 . 1 111 . 11 ILE CB C 38.84 . 1 112 . 11 ILE CG1 C 21.87 . 2 113 . 11 ILE CG2 C 18.50 . 1 114 . 11 ILE CD1 C 13.25 . 1 115 . 11 ILE N N 118.83 . 1 116 . 12 ASP H H 8.84 . 1 117 . 12 ASP HA H 4.52 . 1 118 . 12 ASP HB2 H 2.9 . 2 119 . 12 ASP HB3 H 2.79 . 2 120 . 12 ASP CA C 57.91 . 1 121 . 12 ASP CB C 41.03 . 1 122 . 12 ASP N N 121.09 . 1 123 . 13 VAL H H 9.01 . 1 124 . 13 VAL HA H 4.03 . 1 125 . 13 VAL HB H 2.36 . 1 126 . 13 VAL HG1 H 1.31 . 2 127 . 13 VAL HG2 H 1.24 . 2 128 . 13 VAL CA C 66.35 . 1 129 . 13 VAL CB C 31.34 . 1 130 . 13 VAL CG1 C 21.88 . 1 131 . 13 VAL CG2 C 23.38 . 1 132 . 13 VAL N N 121.48 . 1 133 . 14 PHE H H 7.73 . 1 134 . 14 PHE HA H 3.48 . 1 135 . 14 PHE HB2 H 3.17 . 2 136 . 14 PHE HB3 H 2.73 . 2 137 . 14 PHE HD1 H 6.05 . 1 138 . 14 PHE HD2 H 6.05 . 1 139 . 14 PHE HE1 H 6.95 . 1 140 . 14 PHE HE2 H 6.95 . 1 141 . 14 PHE HZ H 7.39 . 1 142 . 14 PHE CA C 62.91 . 1 143 . 14 PHE CB C 39.16 . 1 144 . 14 PHE CD1 C 131.3 . 2 145 . 14 PHE N N 120.54 . 1 146 . 15 HIS H H 8.13 . 1 147 . 15 HIS HA H 4.71 . 1 148 . 15 HIS HB2 H 3.29 . 1 149 . 15 HIS HB3 H 3.29 . 1 150 . 15 HIS CA C 58.53 . 1 151 . 15 HIS CB C 28.84 . 1 152 . 15 HIS N N 117.26 . 1 153 . 16 GLN H H 8.36 . 1 154 . 16 GLN HA H 3.92 . 1 155 . 16 GLN HB2 H 2.33 . 2 156 . 16 GLN HB3 H 2.09 . 2 157 . 16 GLN HG2 H 2.31 . 2 158 . 16 GLN HG3 H 2.04 . 2 159 . 16 GLN HE21 H 7.12 . 2 160 . 16 GLN HE22 H 6.77 . 2 161 . 16 GLN CA C 58.85 . 1 162 . 16 GLN CB C 28.22 . 1 163 . 16 GLN CG C 33.5 . 1 164 . 16 GLN NE2 N 111.1 . 1 165 . 16 GLN N N 122.19 . 1 166 . 17 TYR H H 7.25 . 1 167 . 17 TYR HA H 4.06 . 1 168 . 17 TYR HB2 H 2.65 . 2 169 . 17 TYR HB3 H 2.44 . 2 170 . 17 TYR HD1 H 7.37 . 1 171 . 17 TYR HD2 H 7.37 . 1 172 . 17 TYR HE1 H 6.71 . 1 173 . 17 TYR HE2 H 6.71 . 1 174 . 17 TYR CA C 61.03 . 1 175 . 17 TYR CB C 40.41 . 1 176 . 17 TYR CD1 C 132.5 . 1 177 . 17 TYR CE1 C 117.8 . 1 178 . 17 TYR N N 115.93 . 1 179 . 18 SER H H 8.93 . 1 180 . 18 SER HA H 3.59 . 1 181 . 18 SER HB2 H 3.04 . 2 182 . 18 SER HB3 H 2.24 . 2 183 . 18 SER CA C 61.66 . 1 184 . 18 SER CB C 61.03 . 1 185 . 18 SER N N 115.7 . 1 186 . 19 GLY H H 7.54 . 1 187 . 19 GLY HA2 H 4.03 . 2 188 . 19 GLY HA3 H 3.87 . 2 189 . 19 GLY CA C 45.72 . 1 190 . 19 GLY N N 110.54 . 1 191 . 20 ARG H H 7.09 . 1 192 . 20 ARG HA H 3.95 . 1 193 . 20 ARG HB2 H 2.17 . 2 194 . 20 ARG HB3 H 1.97 . 2 195 . 20 ARG HG2 H 1.84 . 2 196 . 20 ARG HG3 H 1.64 . 2 197 . 20 ARG HD2 H 3.24 . 1 198 . 20 ARG HD3 H 3.24 . 1 199 . 20 ARG CA C 59.78 . 1 200 . 20 ARG CB C 30.72 . 1 201 . 20 ARG CG C 29.00 . 1 202 . 20 ARG CD C 44.00 . 1 203 . 20 ARG N N 121.72 . 1 204 . 21 GLU H H 9.42 . 1 205 . 21 GLU HA H 4.6 . 1 206 . 21 GLU HB2 H 2.17 . 2 207 . 21 GLU HB3 H 2.01 . 2 208 . 21 GLU HG2 H 1.97 . 2 209 . 21 GLU HG3 H 1.71 . 2 210 . 21 GLU CA C 54.51 . 1 211 . 21 GLU CB C 36.5 . 1 212 . 21 GLU CG C 35.00 . 1 213 . 21 GLU N N 116.64 . 1 214 . 22 GLY HA2 H 3.73 . 1 215 . 22 GLY HA3 H 3.73 . 1 216 . 22 GLY CA C 55.41 . 1 217 . 23 ASP H H 8.94 . 1 218 . 23 ASP HA H 4.55 . 1 219 . 23 ASP HB2 H 2.22 . 2 220 . 23 ASP HB3 H 2.39 . 2 221 . 23 ASP CB C 36.13 . 1 222 . 23 ASP N N 126.72 . 1 223 . 24 LYS HA H 4.41 . 1 224 . 24 LYS HB2 H 1.76 . 2 225 . 24 LYS HB3 H 1.6 . 2 226 . 24 LYS HG2 H 1.35 . 1 227 . 24 LYS HG3 H 1.35 . 1 228 . 24 LYS HE2 H 2.99 . 1 229 . 24 LYS HE3 H 2.99 . 1 230 . 24 LYS CA C 58.22 . 1 231 . 24 LYS CB C 31.66 . 1 232 . 24 LYS CG C 25.3 . 1 233 . 25 HIS H H 9.57 . 1 234 . 25 HIS HA H 4.85 . 1 235 . 25 HIS HB2 H 3.65 . 2 236 . 25 HIS HB3 H 3.29 . 2 237 . 25 HIS CA C 55.41 . 1 238 . 25 HIS CB C 30.72 . 1 239 . 25 HIS N N 118.98 . 1 240 . 26 LYS H H 7.03 . 1 241 . 26 LYS HA H 5.07 . 1 242 . 26 LYS HB2 H 1.68 . 1 243 . 26 LYS HB3 H 1.68 . 1 244 . 26 LYS HG2 H 1.38 . 2 245 . 26 LYS HG3 H 1.29 . 2 246 . 26 LYS HE2 H 2.97 . 1 247 . 26 LYS HE3 H 2.97 . 1 248 . 26 LYS CA C 55.41 . 1 249 . 26 LYS CB C 39.16 . 1 250 . 26 LYS CG C 23.3 . 1 251 . 26 LYS CE C 42.5 . 1 252 . 26 LYS N N 115.23 . 1 253 . 27 LEU H H 9.55 . 1 254 . 27 LEU HA H 5.1 . 1 255 . 27 LEU HB2 H 2.01 . 2 256 . 27 LEU HB3 H 1.2 . 2 257 . 27 LEU HG H 1.4 . 1 258 . 27 LEU HD1 H 0.72 . 2 259 . 27 LEU HD2 H 0.26 . 2 260 . 27 LEU CA C 52.91 . 1 261 . 27 LEU CB C 43.53 . 1 262 . 27 LEU CG C 24.8 . 1 263 . 27 LEU CD1 C 28.25 . 2 264 . 27 LEU CD2 C 24.88 . 2 265 . 27 LEU N N 126.33 . 1 266 . 28 LYS H H 9.75 . 1 267 . 28 LYS HA H 4.63 . 1 268 . 28 LYS HB2 H 1.92 . 1 269 . 28 LYS HB3 H 1.92 . 1 270 . 28 LYS HG2 H 1.44 . 1 271 . 28 LYS HG3 H 1.44 . 1 272 . 28 LYS HD2 H 1.6 . 1 273 . 28 LYS HD3 H 1.6 . 1 274 . 28 LYS HE2 H 3.03 . 1 275 . 28 LYS HE3 H 3.03 . 1 276 . 28 LYS CA C 55.1 . 1 277 . 28 LYS CB C 33.22 . 1 278 . 28 LYS CG C 23.8 . 1 279 . 28 LYS CD C 29.4 . 1 280 . 28 LYS CE C 41.4 . 1 281 . 28 LYS N N 124.84 . 1 282 . 29 LYS H H 9.03 . 1 283 . 29 LYS HA H 3.59 . 1 284 . 29 LYS HB2 H 1.92 . 2 285 . 29 LYS HB3 H 1.76 . 2 286 . 29 LYS HG2 H 1.46 . 1 287 . 29 LYS HG3 H 1.46 . 1 288 . 29 LYS HD2 H 1.57 . 1 289 . 29 LYS HD3 H 1.57 . 1 290 . 29 LYS HE2 H 2.9 . 1 291 . 29 LYS HE3 H 2.9 . 1 292 . 29 LYS CA C 62.6 . 1 293 . 29 LYS CB C 32.28 . 1 294 . 29 LYS CD C 29.75 . 1 295 . 29 LYS CE C 41.75 . 1 296 . 29 LYS N N 122.03 . 1 297 . 30 SER H H 8.04 . 1 298 . 30 SER HA H 4.06 . 1 299 . 30 SER HB2 H 3.9 . 1 300 . 30 SER HB3 H 3.9 . 1 301 . 30 SER CA C 61.35 . 1 302 . 30 SER CB C 61.35 . 1 303 . 30 SER N N 111.25 . 1 304 . 31 GLU H H 6.53 . 1 305 . 31 GLU HA H 4.19 . 1 306 . 31 GLU HB2 H 1.97 . 1 307 . 31 GLU HB3 H 1.97 . 1 308 . 31 GLU HG2 H 2.04 . 2 309 . 31 GLU HG3 H 2.28 . 2 310 . 31 GLU CA C 58.85 . 1 311 . 31 GLU CB C 31.34 . 1 312 . 31 GLU CG C 36.5 . 1 313 . 31 GLU N N 123.75 . 1 314 . 32 LEU H H 8.4 . 1 315 . 32 LEU HA H 3.89 . 1 316 . 32 LEU HB2 H 1.86 . 2 317 . 32 LEU HB3 H 1.15 . 2 318 . 32 LEU HG H 1.31 . 1 319 . 32 LEU HD1 H 0.56 . 2 320 . 32 LEU HD2 H 0.71 . 2 321 . 32 LEU CA C 57.91 . 1 322 . 32 LEU CB C 41.97 . 1 323 . 32 LEU CG C 26.60 . 1 324 . 32 LEU CD1 C 26.35 . 2 325 . 32 LEU CD2 C 28.25 . 2 326 . 32 LEU N N 120.15 . 1 327 . 33 LYS H H 8.29 . 1 328 . 33 LYS HA H 3.56 . 1 329 . 33 LYS HB2 H 1.95 . 2 330 . 33 LYS HB3 H 1.79 . 2 331 . 33 LYS HG2 H 1.35 . 2 332 . 33 LYS HG3 H 1.23 . 2 333 . 33 LYS HD2 H 1.6 . 1 334 . 33 LYS HD3 H 1.6 . 1 335 . 33 LYS HE2 H 2.88 . 2 336 . 33 LYS HE3 H 2.82 . 2 337 . 33 LYS CA C 60.41 . 1 338 . 33 LYS CB C 32.59 . 1 339 . 33 LYS CG C 24.88 . 1 340 . 33 LYS CD C 29.8 . 1 341 . 33 LYS CE C 41.75 . 1 342 . 33 LYS N N 118.83 . 1 343 . 34 GLU H H 7.37 . 1 344 . 34 GLU HA H 4.00 . 1 345 . 34 GLU HB2 H 2.2 . 1 346 . 34 GLU HB3 H 2.2 . 1 347 . 34 GLU HG2 H 2.56 . 2 348 . 34 GLU HG3 H 2.49 . 2 349 . 34 GLU CA C 59.47 . 1 350 . 34 GLU CB C 29.47 . 1 351 . 34 GLU CG C 36.5 . 1 352 . 34 GLU N N 116.64 . 1 353 . 35 LEU H H 7.91 . 1 354 . 35 LEU HA H 2.63 . 1 355 . 35 LEU HB2 H 1.53 . 2 356 . 35 LEU HB3 H 0.99 . 2 357 . 35 LEU HG H 1.03 . 1 358 . 35 LEU HD1 H 0.75 . 2 359 . 35 LEU HD2 H 0.63 . 2 360 . 35 LEU CA C 59.78 . 1 361 . 35 LEU CB C 41.97 . 1 362 . 35 LEU CG C 28.13 . 1 363 . 35 LEU CD1 C 24.87 . 2 364 . 35 LEU CD2 C 28.04 . 2 365 . 35 LEU N N 123.59 . 1 366 . 36 ILE H H 8.28 . 1 367 . 36 ILE HA H 3.39 . 1 368 . 36 ILE HB H 1.79 . 1 369 . 36 ILE HG12 H 1.91 . 1 370 . 36 ILE HG13 H 1.91 . 1 371 . 36 ILE HG2 H 1.04 . 1 372 . 36 ILE HD1 H 0.65 . 1 373 . 36 ILE CA C 66.66 . 1 374 . 36 ILE CB C 38.53 . 1 375 . 36 ILE CG1 C 30.1 . 1 376 . 36 ILE CG2 C 17.37 . 1 377 . 36 ILE CD1 C 14.37 . 1 378 . 36 ILE N N 121.09 . 1 379 . 37 ASN H H 8.3 . 1 380 . 37 ASN HA H 4.63 . 1 381 . 37 ASN HB2 H 2.77 . 1 382 . 37 ASN HB3 H 2.77 . 1 383 . 37 ASN HD21 H 7.44 . 2 384 . 37 ASN HD22 H 7.13 . 2 385 . 37 ASN CA C 54.78 . 1 386 . 37 ASN CB C 37.28 . 1 387 . 37 ASN ND2 N 107.20 . 1 388 . 37 ASN N N 117.97 . 1 389 . 38 ASN H H 8.25 . 1 390 . 38 ASN HA H 4.88 . 1 391 . 38 ASN HB2 H 3.27 . 2 392 . 38 ASN HB3 H 2.76 . 2 393 . 38 ASN HD21 H 7.99 . 2 394 . 38 ASN HD22 H 7.1 . 2 395 . 38 ASN CA C 55.1 . 1 396 . 38 ASN CB C 40.41 . 1 397 . 38 ASN ND2 N 113.90 . 1 398 . 38 ASN N N 115.15 . 1 399 . 39 GLU H H 8.48 . 1 400 . 39 GLU HA H 5.04 . 1 401 . 39 GLU HB2 H 2.51 . 2 402 . 39 GLU HB3 H 1.91 . 2 403 . 39 GLU HG2 H 2.33 . 1 404 . 39 GLU HG3 H 2.33 . 1 405 . 39 GLU CA C 55.41 . 1 406 . 39 GLU CB C 30.72 . 1 407 . 39 GLU CG C 36.50 . 1 408 . 39 GLU N N 114.22 . 1 409 . 40 LEU H H 7.56 . 1 410 . 40 LEU HA H 5.43 . 1 411 . 40 LEU HB2 H 2.09 . 2 412 . 40 LEU HB3 H 2.13 . 2 413 . 40 LEU HG H 1.57 . 1 414 . 40 LEU HD1 H 1.04 . 2 415 . 40 LEU HD2 H 0.98 . 2 416 . 40 LEU CA C 54.16 . 1 417 . 40 LEU CB C 42.28 . 1 418 . 40 LEU CG C 24.88 . 1 419 . 40 LEU CD1 C 25.3 . 2 420 . 40 LEU CD2 C 27.1 . 2 421 . 40 LEU N N 120.39 . 1 422 . 41 SER H H 7.24 . 1 423 . 41 SER HA H 4.58 . 1 424 . 41 SER HB2 H 3.9 . 2 425 . 41 SER HB3 H 3.98 . 2 426 . 41 SER CA C 60.72 . 1 427 . 41 SER CB C 64.16 . 1 428 . 41 SER N N 114.37 . 1 429 . 42 HIS H H 9.98 . 1 430 . 42 HIS HA H 4.6 . 1 431 . 42 HIS HB2 H 3.21 . 2 432 . 42 HIS HB3 H 2.85 . 2 433 . 42 HIS CA C 58.85 . 1 434 . 42 HIS CB C 27.59 . 1 435 . 42 HIS N N 119.76 . 1 436 . 43 PHE H H 7.62 . 1 437 . 43 PHE HA H 5.07 . 1 438 . 43 PHE HB2 H 3.05 . 2 439 . 43 PHE HB3 H 2.88 . 2 440 . 43 PHE HD1 H 7.12 . 1 441 . 43 PHE HD2 H 7.12 . 1 442 . 43 PHE HE1 H 7.31 . 1 443 . 43 PHE HE2 H 7.31 . 1 444 . 43 PHE HZ H 7.20 . 1 445 . 43 PHE CA C 56.66 . 1 446 . 43 PHE CB C 41.03 . 1 447 . 43 PHE CD1 C 130.4 . 1 448 . 43 PHE CE1 C 131.0 . 1 449 . 43 PHE CZ C 129.3 . 1 450 . 43 PHE N N 118.04 . 1 451 . 44 LEU H H 8.66 . 1 452 . 44 LEU HA H 5.04 . 1 453 . 44 LEU HB2 H 1.68 . 1 454 . 44 LEU HB3 H 1.68 . 1 455 . 44 LEU HG H 1.71 . 1 456 . 44 LEU HD1 H 0.77 . 2 457 . 44 LEU HD2 H 0.9 . 2 458 . 44 LEU CA C 53.85 . 1 459 . 44 LEU CB C 45.1 . 1 460 . 44 LEU CG C 28.6 . 1 461 . 44 LEU CD1 C 25.3 . 2 462 . 44 LEU CD2 C 26.4 . 2 463 . 44 LEU N N 121.4 . 1 464 . 45 GLU H H 8.14 . 1 465 . 45 GLU HA H 4.06 . 1 466 . 45 GLU HB2 H 2.11 . 2 467 . 45 GLU HB3 H 1.97 . 2 468 . 45 GLU HG2 H 2.38 . 2 469 . 45 GLU HG3 H 2.27 . 2 470 . 45 GLU CA C 56.35 . 1 471 . 45 GLU CB C 30.41 . 1 472 . 45 GLU CG C 36.1 . 1 473 . 45 GLU N N 121.79 . 1 474 . 46 GLU H H 8.03 . 1 475 . 46 GLU HA H 4.17 . 1 476 . 46 GLU HB2 H 1.91 . 2 477 . 46 GLU HB3 H 1.77 . 2 478 . 46 GLU HG2 H 2.17 . 2 479 . 46 GLU HG3 H 1.97 . 2 480 . 46 GLU CA C 56.66 . 1 481 . 46 GLU CB C 30.7 . 1 482 . 46 GLU CG C 36.13 . 1 483 . 46 GLU N N 122.97 . 1 484 . 47 ILE H H 9.73 . 1 485 . 47 ILE HA H 4.1 . 1 486 . 47 ILE HB H 1.77 . 1 487 . 47 ILE HG12 H 1.04 . 2 488 . 47 ILE HG13 H 1.84 . 2 489 . 47 ILE HG2 H 0.85 . 1 490 . 47 ILE HD1 H 0.71 . 1 491 . 47 ILE CA C 61.97 . 1 492 . 47 ILE CB C 38.84 . 1 493 . 47 ILE CG1 C 26.75 . 1 494 . 47 ILE CG2 C 18.88 . 1 495 . 47 ILE CD1 C 14.00 . 1 496 . 47 ILE N N 126.03 . 1 497 . 48 LYS H H 8.86 . 1 498 . 48 LYS HA H 4.49 . 1 499 . 48 LYS HB2 H 1.91 . 2 500 . 48 LYS HB3 H 1.74 . 2 501 . 48 LYS HG2 H 1.34 . 1 502 . 48 LYS HG3 H 1.34 . 1 503 . 48 LYS HD2 H 1.64 . 2 504 . 48 LYS HD3 H 1.51 . 2 505 . 48 LYS HE2 H 2.97 . 1 506 . 48 LYS HE3 H 2.97 . 1 507 . 48 LYS CA C 56.35 . 1 508 . 48 LYS CB C 34.78 . 1 509 . 48 LYS CG C 24.9 . 1 510 . 48 LYS CD C 29.00 . 1 511 . 48 LYS CE C 42.1 . 1 512 . 48 LYS N N 127.03 . 1 513 . 49 GLU H H 7.65 . 1 514 . 49 GLU HA H 4.58 . 1 515 . 49 GLU HB2 H 2.28 . 2 516 . 49 GLU HB3 H 2.01 . 2 517 . 49 GLU HG2 H 2.31 . 1 518 . 49 GLU HG3 H 2.31 . 1 519 . 49 GLU CA C 55.63 . 1 520 . 49 GLU CB C 31.25 . 1 521 . 49 GLU CG C 36.1 . 1 522 . 49 GLU N N 119.37 . 1 523 . 50 GLN HA H 3.77 . 1 524 . 50 GLN HB2 H 2.24 . 2 525 . 50 GLN HB3 H 2.20 . 2 526 . 50 GLN HG2 H 2.44 . 1 527 . 50 GLN HG3 H 2.44 . 1 528 . 50 GLN HE21 H 7.98 . 2 529 . 50 GLN HE22 H 6.42 . 2 530 . 50 GLN CA C 58.53 . 1 531 . 50 GLN CB C 28.22 . 1 532 . 50 GLN CG C 33.13 . 1 533 . 50 GLN NE2 N 113.8 . 1 534 . 51 GLU H H 9.27 . 1 535 . 51 GLU HA H 4.14 . 1 536 . 51 GLU HB2 H 2.11 . 2 537 . 51 GLU HB3 H 1.97 . 2 538 . 51 GLU HG2 H 2.34 . 1 539 . 51 GLU HG3 H 2.34 . 1 540 . 51 GLU CA C 59.78 . 1 541 . 51 GLU CB C 29.16 . 1 542 . 51 GLU CG C 36.5 . 1 543 . 51 GLU N N 117.58 . 1 544 . 52 VAL H H 7.09 . 1 545 . 52 VAL HA H 3.62 . 1 546 . 52 VAL HB H 2.17 . 1 547 . 52 VAL HG1 H 0.83 . 2 548 . 52 VAL HG2 H 1.08 . 2 549 . 52 VAL CA C 66.35 . 1 550 . 52 VAL CB C 31.34 . 1 551 . 52 VAL CG1 C 21.10 . 1 552 . 52 VAL CG2 C 23.0 . 1 553 . 52 VAL N N 118.28 . 1 554 . 53 VAL H H 7.03 . 1 555 . 53 VAL HA H 3.37 . 1 556 . 53 VAL HB H 2.14 . 1 557 . 53 VAL HG1 H 0.91 . 1 558 . 53 VAL HG2 H 0.91 . 1 559 . 53 VAL CA C 66.66 . 1 560 . 53 VAL CB C 31.34 . 1 561 . 53 VAL CG1 C 21.50 . 1 562 . 53 VAL CG2 C 23.0 . 1 563 . 53 VAL N N 119.37 . 1 564 . 54 ASP H H 8.43 . 1 565 . 54 ASP HA H 4.14 . 1 566 . 54 ASP HB2 H 2.77 . 2 567 . 54 ASP HB3 H 2.64 . 2 568 . 54 ASP CA C 58.22 . 1 569 . 54 ASP CB C 39.78 . 1 570 . 54 ASP N N 120.86 . 1 571 . 55 LYS H H 7.57 . 1 572 . 55 LYS HA H 4.11 . 1 573 . 55 LYS HB2 H 1.96 . 1 574 . 55 LYS HB3 H 1.96 . 1 575 . 55 LYS HG2 H 1.53 . 1 576 . 55 LYS HG3 H 1.53 . 1 577 . 55 LYS HD2 H 1.67 . 1 578 . 55 LYS HD3 H 1.67 . 1 579 . 55 LYS HE2 H 2.95 . 2 580 . 55 LYS HE3 H 3.12 . 2 581 . 55 LYS CA C 58.53 . 1 582 . 55 LYS CB C 31.97 . 1 583 . 55 LYS CG C 24.9 . 1 584 . 55 LYS CD C 28.6 . 1 585 . 55 LYS CE C 42.1 . 1 586 . 55 LYS N N 120.7 . 1 587 . 56 VAL H H 8.34 . 1 588 . 56 VAL HA H 3.39 . 1 589 . 56 VAL HB H 1.89 . 1 590 . 56 VAL HG1 H 0.56 . 1 591 . 56 VAL HG2 H 0.52 . 1 592 . 56 VAL CA C 67.28 . 1 593 . 56 VAL CB C 31.34 . 1 594 . 56 VAL CG1 C 21.5 . 1 595 . 56 VAL CG2 C 22.6 . 1 596 . 56 VAL N N 122.81 . 1 597 . 57 MET H H 8.38 . 1 598 . 57 MET HA H 4.19 . 1 599 . 57 MET HB2 H 2.06 . 1 600 . 57 MET HB3 H 2.06 . 1 601 . 57 MET HG2 H 2.42 . 1 602 . 57 MET HG3 H 2.42 . 1 603 . 57 MET HE H 1.91 . 1 604 . 57 MET CA C 57.91 . 1 605 . 57 MET CB C 30.41 . 1 606 . 57 MET CG C 32.90 . 1 607 . 57 MET CE C 17.8 . 1 608 . 57 MET N N 118.83 . 1 609 . 58 GLU H H 8.08 . 1 610 . 58 GLU HA H 4.03 . 1 611 . 58 GLU HB2 H 2.12 . 2 612 . 58 GLU HB3 H 2.22 . 2 613 . 58 GLU HG2 H 2.39 . 2 614 . 58 GLU HG3 H 2.26 . 2 615 . 58 GLU CA C 59.16 . 1 616 . 58 GLU CB C 29.78 . 1 617 . 58 GLU CG C 36.5 . 1 618 . 58 GLU N N 117.97 . 1 619 . 59 THR H H 7.55 . 1 620 . 59 THR HA H 3.97 . 1 621 . 59 THR HB H 4.33 . 1 622 . 59 THR HG2 H 1.19 . 1 623 . 59 THR CA C 66.03 . 1 624 . 59 THR CB C 69.16 . 1 625 . 59 THR CG2 C 21.5 . 1 626 . 59 THR N N 113.98 . 1 627 . 60 LEU H H 7.57 . 1 628 . 60 LEU HA H 4.25 . 1 629 . 60 LEU HB2 H 1.55 . 2 630 . 60 LEU HB3 H 1.71 . 2 631 . 60 LEU HG H 2.01 . 1 632 . 60 LEU HD1 H 0.91 . 2 633 . 60 LEU HD2 H 0.64 . 2 634 . 60 LEU CA C 55.72 . 1 635 . 60 LEU CB C 43.53 . 1 636 . 60 LEU CG C 26.00 . 1 637 . 60 LEU CD1 C 22.3 . 2 638 . 60 LEU CD2 C 25.6 . 2 639 . 60 LEU N N 119.76 . 1 640 . 61 ASP H H 8.02 . 1 641 . 61 ASP HA H 4.55 . 1 642 . 61 ASP HB2 H 2.77 . 2 643 . 61 ASP HB3 H 2.44 . 2 644 . 61 ASP CA C 54.47 . 1 645 . 61 ASP CB C 40.09 . 1 646 . 61 ASP N N 116.72 . 1 647 . 62 GLU H H 9.03 . 1 648 . 62 GLU HA H 4.25 . 1 649 . 62 GLU HB2 H 2.17 . 2 650 . 62 GLU HB3 H 2.06 . 2 651 . 62 GLU HG2 H 2.45 . 2 652 . 62 GLU HG3 H 2.3 . 2 653 . 62 GLU CA C 57.91 . 1 654 . 62 GLU CB C 31.03 . 1 655 . 62 GLU CG C 36.5 . 1 656 . 62 GLU N N 130.16 . 1 657 . 63 ASP H H 8.22 . 1 658 . 63 ASP HA H 4.66 . 1 659 . 63 ASP HB2 H 3.04 . 2 660 . 63 ASP HB3 H 2.66 . 2 661 . 63 ASP CA C 53.53 . 1 662 . 63 ASP CB C 40.09 . 1 663 . 63 ASP N N 116.17 . 1 664 . 64 GLY H H 7.59 . 1 665 . 64 GLY HA2 H 4.00 . 2 666 . 64 GLY HA3 H 3.81 . 2 667 . 64 GLY CA C 47.6 . 1 668 . 64 GLY N N 109.29 . 1 669 . 65 ASP H H 8.36 . 1 670 . 65 ASP HA H 4.55 . 1 671 . 65 ASP HB2 H 3.04 . 2 672 . 65 ASP HB3 H 2.54 . 2 673 . 65 ASP CA C 53.53 . 1 674 . 65 ASP CB C 40.09 . 1 675 . 65 ASP N N 121.17 . 1 676 . 66 GLY H H 10.19 . 1 677 . 66 GLY HA2 H 4.08 . 2 678 . 66 GLY HA3 H 3.48 . 2 679 . 66 GLY CA C 45.72 . 1 680 . 66 GLY N N 113.9 . 1 681 . 67 GLU H H 7.88 . 1 682 . 67 GLU HA H 4.77 . 1 683 . 67 GLU HB2 H 2.17 . 2 684 . 67 GLU HB3 H 1.43 . 2 685 . 67 GLU HG2 H 2.03 . 1 686 . 67 GLU HG3 H 2.03 . 1 687 . 67 GLU CA C 55.1 . 1 688 . 67 GLU CB C 34.78 . 1 689 . 67 GLU CG C 36.1 . 1 690 . 67 GLU N N 118.9 . 1 691 . 68 CYS H H 9.48 . 1 692 . 68 CYS HA H 5.75 . 1 693 . 68 CYS HB2 H 3.25 . 2 694 . 68 CYS HB3 H 2.43 . 2 695 . 68 CYS CA C 57.28 . 1 696 . 68 CYS CB C 27.91 . 1 697 . 68 CYS N N 124.69 . 1 698 . 69 ASP H H 9.83 . 1 699 . 69 ASP HA H 5.12 . 1 700 . 69 ASP HB2 H 3.57 . 2 701 . 69 ASP HB3 H 2.97 . 2 702 . 69 ASP CA C 53.22 . 1 703 . 69 ASP CB C 40.41 . 1 704 . 69 ASP N N 131.95 . 1 705 . 70 PHE H H 8.85 . 1 706 . 70 PHE HA H 3.10 . 1 707 . 70 PHE HB2 H 2.44 . 2 708 . 70 PHE HB3 H 2.21 . 2 709 . 70 PHE HD1 H 6.09 . 1 710 . 70 PHE HD2 H 6.09 . 1 711 . 70 PHE HE1 H 6.85 . 1 712 . 70 PHE HE2 H 6.85 . 1 713 . 70 PHE HZ H 6.98 . 1 714 . 70 PHE CA C 63.22 . 1 715 . 70 PHE CB C 38.84 . 1 716 . 70 PHE CD1 C 131.3 . 1 717 . 70 PHE CE1 C 129.8 . 1 718 . 70 PHE CZ C 129.8 . 1 719 . 70 PHE N N 118.98 . 1 720 . 71 GLN H H 7.96 . 1 721 . 71 GLN HA H 3.7 . 1 722 . 71 GLN HB2 H 2.2 . 1 723 . 71 GLN HB3 H 2.2 . 1 724 . 71 GLN HG2 H 2.43 . 1 725 . 71 GLN HG3 H 2.43 . 1 726 . 71 GLN HE21 H 7.69 . 2 727 . 71 GLN HE22 H 6.83 . 2 728 . 71 GLN CA C 60.1 . 1 729 . 71 GLN CB C 28.22 . 1 730 . 71 GLN CG C 34.6 . 1 731 . 71 GLN NE2 N 112.7 . 1 732 . 71 GLN N N 119.45 . 1 733 . 72 GLU H H 8.77 . 1 734 . 72 GLU HA H 4.19 . 1 735 . 72 GLU HB2 H 2.5 . 2 736 . 72 GLU HB3 H 2.22 . 2 737 . 72 GLU HG2 H 2.80 . 2 738 . 72 GLU HG3 H 2.58 . 2 739 . 72 GLU CA C 58.85 . 1 740 . 72 GLU CB C 30.09 . 1 741 . 72 GLU CG C 37.1 . 1 742 . 72 GLU N N 123.9 . 1 743 . 73 PHE H H 8.84 . 1 744 . 73 PHE HA H 4.19 . 1 745 . 73 PHE HB2 H 3.13 . 2 746 . 73 PHE HB3 H 2.99 . 2 747 . 73 PHE HD1 H 6.93 . 1 748 . 73 PHE HD2 H 6.93 . 1 749 . 73 PHE HE1 H 6.82 . 1 750 . 73 PHE HE2 H 6.82 . 1 751 . 73 PHE HZ H 7.26 . 1 752 . 73 PHE CA C 60.72 . 1 753 . 73 PHE CB C 39.47 . 1 754 . 73 PHE N N 123.12 . 1 755 . 74 MET H H 8.19 . 1 756 . 74 MET HA H 4.19 . 1 757 . 74 MET HB2 H 1.91 . 1 758 . 74 MET HB3 H 1.91 . 1 759 . 74 MET HG2 H 1.66 . 2 760 . 74 MET HG3 H 2.37 . 2 761 . 74 MET HE H 1.64 . 1 762 . 74 MET CA C 55.41 . 1 763 . 74 MET CB C 28.53 . 1 764 . 74 MET CG C 32.00 . 1 765 . 74 MET CE C 14.75 . 1 766 . 74 MET N N 119.69 . 1 767 . 75 ALA H H 7.66 . 1 768 . 75 ALA HA H 4.19 . 1 769 . 75 ALA HB H 1.62 . 1 770 . 75 ALA CA C 55.72 . 1 771 . 75 ALA CB C 17.28 . 1 772 . 75 ALA N N 126.87 . 1 773 . 76 PHE H H 7.73 . 1 774 . 76 PHE HA H 4.33 . 1 775 . 76 PHE HB2 H 3.52 . 2 776 . 76 PHE HB3 H 3.37 . 2 777 . 76 PHE HD1 H 7.04 . 1 778 . 76 PHE HD2 H 7.04 . 1 779 . 76 PHE HE1 H 7.06 . 1 780 . 76 PHE HE2 H 7.06 . 1 781 . 76 PHE HZ H 6.90 . 1 782 . 76 PHE CA C 60.72 . 1 783 . 76 PHE CB C 38.22 . 1 784 . 76 PHE CD1 C 131.60 . 1 785 . 76 PHE CE1 C 129.80 . 1 786 . 76 PHE CZ C 131.60 . 1 787 . 76 PHE N N 121.95 . 1 788 . 77 VAL H H 8.74 . 1 789 . 77 VAL HA H 2.9 . 1 790 . 77 VAL HB H 1.83 . 1 791 . 77 VAL HG1 H 0.62 . 1 792 . 77 VAL HG2 H 0.26 . 1 793 . 77 VAL CA C 66.97 . 1 794 . 77 VAL CB C 31.34 . 1 795 . 77 VAL CG1 C 20.4 . 1 796 . 77 VAL CG2 C 23.4 . 1 797 . 77 VAL N N 120.23 . 1 798 . 78 SER H H 8.58 . 1 799 . 78 SER HA H 3.99 . 1 800 . 78 SER HB2 H 3.8 . 2 801 . 78 SER HB3 H 3.76 . 2 802 . 78 SER CA C 62.6 . 1 803 . 78 SER CB C 62.28 . 1 804 . 78 SER N N 119.61 . 1 805 . 79 MET H H 8.13 . 1 806 . 79 MET HA H 4.11 . 1 807 . 79 MET HB2 H 2.41 . 2 808 . 79 MET HB3 H 2.2 . 2 809 . 79 MET HG2 H 2.84 . 2 810 . 79 MET HG3 H 2.72 . 2 811 . 79 MET HE H 2.11 . 1 812 . 79 MET CA C 59.78 . 1 813 . 79 MET CB C 33.53 . 1 814 . 79 MET CG C 32.00 . 1 815 . 79 MET CE C 17.4 . 1 816 . 79 MET N N 123.9 . 1 817 . 80 VAL H H 8.32 . 1 818 . 80 VAL HA H 3.32 . 1 819 . 80 VAL HB H 1.57 . 1 820 . 80 VAL HG1 H 0.7 . 1 821 . 80 VAL HG2 H 0.34 . 1 822 . 80 VAL CA C 66.66 . 1 823 . 80 VAL CB C 31.97 . 1 824 . 80 VAL CG1 C 22.3 . 1 825 . 80 VAL CG2 C 22.6 . 1 826 . 80 VAL N N 120.00 . 1 827 . 81 THR H H 8.67 . 1 828 . 81 THR HA H 3.67 . 1 829 . 81 THR HB H 4.17 . 1 830 . 81 THR HG2 H 1.49 . 1 831 . 81 THR CA C 68.75 . 1 832 . 81 THR CB C 68.38 . 1 833 . 81 THR CG2 C 23.00 . 1 834 . 81 THR N N 117.73 . 1 835 . 82 THR H H 8.18 . 1 836 . 82 THR HA H 3.97 . 1 837 . 82 THR HB H 4.3 . 1 838 . 82 THR HG2 H 1.24 . 1 839 . 82 THR CA C 67.91 . 1 840 . 82 THR CB C 68.53 . 1 841 . 82 THR CG2 C 21.88 . 1 842 . 82 THR N N 116.8 . 1 843 . 83 ALA H H 7.48 . 1 844 . 83 ALA HA H 4.11 . 1 845 . 83 ALA HB H 1.24 . 1 846 . 83 ALA CA C 55.41 . 1 847 . 83 ALA CB C 18.53 . 1 848 . 83 ALA N N 125.23 . 1 849 . 84 CYS H H 8.18 . 1 850 . 84 CYS HA H 3.76 . 1 851 . 84 CYS HB2 H 2.76 . 2 852 . 84 CYS HB3 H 2.27 . 2 853 . 84 CYS CA C 62.91 . 1 854 . 84 CYS CB C 26.34 . 1 855 . 84 CYS N N 116.79 . 1 856 . 85 HIS H H 8.08 . 1 857 . 85 HIS HA H 3.97 . 1 858 . 85 HIS HB2 H 3.01 . 2 859 . 85 HIS HB3 H 2.57 . 2 860 . 85 HIS HD2 H 6.53 . 1 861 . 85 HIS CA C 59.78 . 1 862 . 85 HIS CB C 29.16 . 1 863 . 85 HIS CD2 C 121.7 . 1 864 . 85 HIS N N 119.53 . 1 865 . 86 GLU H H 7.63 . 1 866 . 86 GLU HA H 3.87 . 1 867 . 86 GLU HB2 H 1.86 . 2 868 . 86 GLU HB3 H 1.79 . 2 869 . 86 GLU HG2 H 2.12 . 2 870 . 86 GLU HG3 H 2.04 . 2 871 . 86 GLU CA C 58.53 . 1 872 . 86 GLU CB C 29.78 . 1 873 . 86 GLU CG C 36.1 . 1 874 . 86 GLU N N 117.11 . 1 875 . 87 PHE H H 7.74 . 1 876 . 87 PHE HA H 4.44 . 1 877 . 87 PHE HB2 H 2.8 . 2 878 . 87 PHE HB3 H 2.69 . 2 879 . 87 PHE HD1 H 7.01 . 1 880 . 87 PHE HD2 H 7.01 . 1 881 . 87 PHE HE1 H 7.21 . 1 882 . 87 PHE HE2 H 7.21 . 1 883 . 87 PHE HZ H 7.25 . 1 884 . 87 PHE CA C 58.85 . 1 885 . 87 PHE CB C 39.47 . 1 886 . 87 PHE CD1 C 131.3 . 1 887 . 87 PHE CE1 C 129.5 . 1 888 . 87 PHE CZ C 130.4 . 1 889 . 87 PHE N N 116.79 . 1 890 . 88 PHE H H 7.84 . 1 891 . 88 PHE HA H 4.6 . 1 892 . 88 PHE HB2 H 3.15 . 2 893 . 88 PHE HB3 H 2.91 . 2 894 . 88 PHE HD1 H 7.17 . 1 895 . 88 PHE HD2 H 7.17 . 1 896 . 88 PHE HE1 H 7.13 . 1 897 . 88 PHE HE2 H 7.13 . 1 898 . 88 PHE HZ H 7.21 . 1 899 . 88 PHE CA C 57.28 . 1 900 . 88 PHE CB C 39.16 . 1 901 . 88 PHE CD1 C 131.3 . 1 902 . 88 PHE CE1 C 131.0 . 1 903 . 88 PHE CZ C 129.8 . 1 904 . 88 PHE N N 118.44 . 1 905 . 89 GLU H H 7.78 . 1 906 . 89 GLU HA H 4.17 . 1 907 . 89 GLU HB2 H 1.87 . 2 908 . 89 GLU HB3 H 1.76 . 2 909 . 89 GLU HG2 H 2.06 . 1 910 . 89 GLU HG3 H 2.06 . 1 911 . 89 GLU CA C 56.66 . 1 912 . 89 GLU CB C 30.41 . 1 913 . 89 GLU CG C 36.1 . 1 914 . 89 GLU N N 120.78 . 1 915 . 90 HIS H H 8.00 . 1 916 . 90 HIS HA H 4.63 . 1 917 . 90 HIS HB2 H 3.14 . 2 918 . 90 HIS HB3 H 3.06 . 2 919 . 90 HIS HD2 H 7.17 . 1 920 . 90 HIS CA C 55.41 . 1 921 . 90 HIS CB C 30.09 . 1 922 . 90 HIS CD2 C 120.5 . 1 923 . 90 HIS N N 119.69 . 1 924 . 91 GLU H H 8.17 . 1 925 . 91 GLU HA H 4.08 . 1 926 . 91 GLU HB2 H 2.03 . 2 927 . 91 GLU HB3 H 1.87 . 2 928 . 91 GLU HG2 H 2.17 . 1 929 . 91 GLU HG3 H 2.17 . 1 930 . 91 GLU CA C 58.25 . 1 931 . 91 GLU CB C 30.88 . 1 932 . 91 GLU CG C 36.9 . 1 933 . 91 GLU N N 127.97 . 1 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name b_chain _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 SER H H 9.63 . 1 2 . 1 SER HA H 4.76 . 1 3 . 1 SER HB2 H 4.99 . 2 4 . 1 SER HB3 H 4.22 . 2 5 . 1 SER CA C 57.6 . 1 6 . 1 SER CB C 65.41 . 1 7 . 1 SER N N 121.09 . 1 8 . 2 GLU H H 9.22 . 1 9 . 2 GLU HA H 4.11 . 1 10 . 2 GLU HB2 H 2.17 . 1 11 . 2 GLU HB3 H 2.17 . 1 12 . 2 GLU HG2 H 2.51 . 1 13 . 2 GLU HG3 H 2.51 . 1 14 . 2 GLU CA C 59.78 . 1 15 . 2 GLU CB C 29.16 . 1 16 . 2 GLU CG C 36.5 . 1 17 . 2 GLU N N 120.62 . 1 18 . 3 LEU H H 8.74 . 1 19 . 3 LEU HA H 4.17 . 1 20 . 3 LEU HB2 H 1.97 . 2 21 . 3 LEU HB3 H 1.84 . 2 22 . 3 LEU HG H 1.76 . 1 23 . 3 LEU HD1 H 1.11 . 2 24 . 3 LEU HD2 H 0.98 . 2 25 . 3 LEU CA C 57.88 . 1 26 . 3 LEU CB C 42.6 . 1 27 . 3 LEU CG C 28.63 . 1 28 . 3 LEU CD1 C 24.5 . 2 29 . 3 LEU CD2 C 26.75 . 2 30 . 3 LEU N N 121.64 . 1 31 . 4 GLU H H 8.18 . 1 32 . 4 GLU HB2 H 2.24 . 1 33 . 4 GLU HB3 H 2.24 . 1 34 . 4 GLU HG2 H 2.47 . 1 35 . 4 GLU HG3 H 2.47 . 1 36 . 4 GLU CA C 59.78 . 1 37 . 4 GLU CB C 29.00 . 1 38 . 4 GLU CG C 36.5 . 1 39 . 4 GLU N N 120.47 . 1 40 . 5 LYS H H 8.7 . 1 41 . 5 LYS HA H 3.92 . 1 42 . 5 LYS HB2 H 1.91 . 1 43 . 5 LYS HB3 H 1.91 . 1 44 . 5 LYS HG2 H 1.4 . 1 45 . 5 LYS HG3 H 1.4 . 1 46 . 5 LYS HD2 H 1.64 . 1 47 . 5 LYS HD3 H 1.64 . 1 48 . 5 LYS HE2 H 2.92 . 1 49 . 5 LYS HE3 H 2.92 . 1 50 . 5 LYS CA C 60.41 . 1 51 . 5 LYS CB C 32.91 . 1 52 . 5 LYS CG C 26.75 . 1 53 . 5 LYS CD C 29.38 . 1 54 . 5 LYS CE C 42.13 . 1 55 . 5 LYS N N 117.73 . 1 56 . 6 ALA H H 8.03 . 1 57 . 6 ALA HA H 4.22 . 1 58 . 6 ALA HB H 1.73 . 1 59 . 6 ALA CA C 55.72 . 1 60 . 6 ALA CB C 18.53 . 1 61 . 6 ALA N N 124.14 . 1 62 . 7 MET H H 8.03 . 1 63 . 7 MET HA H 3.9 . 1 64 . 7 MET HB2 H 2.37 . 2 65 . 7 MET HB3 H 2.11 . 2 66 . 7 MET HG2 H 2.84 . 2 67 . 7 MET HG3 H 2.57 . 2 68 . 7 MET HE H 1.77 . 1 69 . 7 MET CA C 60.7 . 1 70 . 7 MET CB C 33.2 . 1 71 . 7 MET CG C 32.38 . 1 72 . 7 MET CE C 17.33 . 1 73 . 7 MET N N 117.89 . 1 74 . 8 VAL H H 8.04 . 1 75 . 8 VAL HA H 3.56 . 1 76 . 8 VAL HB H 2.19 . 1 77 . 8 VAL HG1 H 0.99 . 2 78 . 8 VAL HG2 H 1.19 . 2 79 . 8 VAL CA C 66.97 . 1 80 . 8 VAL CB C 31.66 . 1 81 . 8 VAL CG1 C 21.88 . 1 82 . 8 VAL CG2 C 23.75 . 1 83 . 8 VAL N N 117.5 . 1 84 . 9 ALA H H 8.17 . 1 85 . 9 ALA HA H 4.33 . 1 86 . 9 ALA HB H 1.62 . 1 87 . 9 ALA CA C 55.41 . 1 88 . 9 ALA CB C 18.22 . 1 89 . 9 ALA N N 123.44 . 1 90 . 10 LEU H H 8.02 . 1 91 . 10 LEU HA H 4.1 . 1 92 . 10 LEU HB2 H 2.51 . 1 93 . 10 LEU HB3 H 2.51 . 1 94 . 10 LEU HG H 2.37 . 1 95 . 10 LEU HD1 H 0.85 . 1 96 . 10 LEU HD2 H 0.85 . 1 97 . 10 LEU CA C 58.85 . 1 98 . 10 LEU CB C 41.97 . 1 99 . 10 LEU CG C 26.38 . 1 100 . 10 LEU CD1 C 26.00 . 2 101 . 10 LEU CD2 C 24.13 . 2 102 . 10 LEU N N 117.49 . 1 103 . 11 ILE H H 7.43 . 1 104 . 11 ILE HA H 3.65 . 1 105 . 11 ILE HB H 2.02 . 1 106 . 11 ILE HG12 H 0.85 . 2 107 . 11 ILE HG13 H 0.98 . 2 108 . 11 ILE HG2 H 0.78 . 1 109 . 11 ILE HD1 H 0.71 . 1 110 . 11 ILE CA C 66.03 . 1 111 . 11 ILE CB C 38.84 . 1 112 . 11 ILE CG1 C 21.87 . 2 113 . 11 ILE CG2 C 18.50 . 1 114 . 11 ILE CD1 C 13.25 . 1 115 . 11 ILE N N 118.83 . 1 116 . 12 ASP H H 8.84 . 1 117 . 12 ASP HA H 4.52 . 1 118 . 12 ASP HB2 H 2.9 . 2 119 . 12 ASP HB3 H 2.79 . 2 120 . 12 ASP CA C 57.91 . 1 121 . 12 ASP CB C 41.03 . 1 122 . 12 ASP N N 121.09 . 1 123 . 13 VAL H H 9.01 . 1 124 . 13 VAL HA H 4.03 . 1 125 . 13 VAL HB H 2.36 . 1 126 . 13 VAL HG1 H 1.31 . 2 127 . 13 VAL HG2 H 1.24 . 2 128 . 13 VAL CA C 66.35 . 1 129 . 13 VAL CB C 31.34 . 1 130 . 13 VAL CG1 C 21.88 . 1 131 . 13 VAL CG2 C 23.38 . 1 132 . 13 VAL N N 121.48 . 1 133 . 14 PHE H H 7.73 . 1 134 . 14 PHE HA H 3.48 . 1 135 . 14 PHE HB2 H 3.17 . 2 136 . 14 PHE HB3 H 2.73 . 2 137 . 14 PHE HD1 H 6.05 . 1 138 . 14 PHE HD2 H 6.05 . 1 139 . 14 PHE HE1 H 6.95 . 1 140 . 14 PHE HE2 H 6.95 . 1 141 . 14 PHE HZ H 7.39 . 1 142 . 14 PHE CA C 62.91 . 1 143 . 14 PHE CB C 39.16 . 1 144 . 14 PHE CD1 C 131.3 . 1 145 . 14 PHE N N 120.54 . 1 146 . 15 HIS H H 8.13 . 1 147 . 15 HIS HA H 4.71 . 1 148 . 15 HIS HB2 H 3.29 . 1 149 . 15 HIS HB3 H 3.29 . 1 150 . 15 HIS CA C 58.53 . 1 151 . 15 HIS CB C 28.84 . . 152 . 15 HIS N N 117.26 . 1 153 . 16 GLN H H 8.36 . 1 154 . 16 GLN HA H 3.92 . 1 155 . 16 GLN HB2 H 2.33 . 2 156 . 16 GLN HB3 H 2.09 . 2 157 . 16 GLN HG2 H 2.31 . 2 158 . 16 GLN HG3 H 2.04 . 2 159 . 16 GLN HE21 H 7.12 . 2 160 . 16 GLN HE22 H 6.77 . 2 161 . 16 GLN CA C 58.85 . 1 162 . 16 GLN CB C 28.22 . 1 163 . 16 GLN CG C 33.5 . 1 164 . 16 GLN NE2 N 111.1 . 1 165 . 16 GLN N N 122.19 . 1 166 . 17 TYR H H 7.25 . 1 167 . 17 TYR HA H 4.06 . 1 168 . 17 TYR HB2 H 2.65 . 2 169 . 17 TYR HB3 H 2.44 . 2 170 . 17 TYR HD1 H 7.37 . 1 171 . 17 TYR HD2 H 7.37 . 1 172 . 17 TYR HE1 H 6.71 . 1 173 . 17 TYR HE2 H 6.71 . 1 174 . 17 TYR CA C 61.03 . 1 175 . 17 TYR CB C 40.41 . 1 176 . 17 TYR CD1 C 132.5 . 1 177 . 17 TYR CE1 C 117.8 . 1 178 . 17 TYR N N 115.93 . 1 179 . 18 SER H H 8.93 . 1 180 . 18 SER HA H 3.59 . 1 181 . 18 SER HB2 H 3.04 . 2 182 . 18 SER HB3 H 2.24 . 2 183 . 18 SER CA C 61.66 . 1 184 . 18 SER CB C 61.03 . 1 185 . 18 SER N N 115.7 . 1 186 . 19 GLY H H 7.54 . 1 187 . 19 GLY HA2 H 4.03 . 2 188 . 19 GLY HA3 H 3.87 . 2 189 . 19 GLY CA C 45.72 . 1 190 . 19 GLY N N 110.54 . 1 191 . 20 ARG H H 7.09 . 1 192 . 20 ARG HA H 3.95 . 1 193 . 20 ARG HB2 H 2.17 . 2 194 . 20 ARG HB3 H 1.97 . 2 195 . 20 ARG HG2 H 1.84 . 2 196 . 20 ARG HG3 H 1.64 . 2 197 . 20 ARG HD2 H 3.24 . 1 198 . 20 ARG HD3 H 3.24 . 1 199 . 20 ARG CA C 59.78 . 1 200 . 20 ARG CB C 30.72 . 1 201 . 20 ARG CG C 29.00 . 1 202 . 20 ARG CD C 44.00 . 1 203 . 20 ARG N N 121.72 . 1 204 . 21 GLU H H 9.42 . 1 205 . 21 GLU HA H 4.6 . 1 206 . 21 GLU HB2 H 2.17 . 2 207 . 21 GLU HB3 H 2.01 . 2 208 . 21 GLU HG2 H 1.97 . 2 209 . 21 GLU HG3 H 1.71 . 2 210 . 21 GLU CA C 54.51 . 1 211 . 21 GLU CB C 36.5 . 1 212 . 21 GLU CG C 35.00 . 1 213 . 21 GLU N N 116.64 . 1 214 . 22 GLY HA2 H 3.73 . 1 215 . 22 GLY HA3 H 3.73 . 1 216 . 22 GLY CA C 55.41 . 1 217 . 23 ASP H H 8.94 . 1 218 . 23 ASP HA H 4.55 . 1 219 . 23 ASP HB2 H 2.22 . 2 220 . 23 ASP HB3 H 2.39 . 2 221 . 23 ASP CB C 36.13 . 1 222 . 23 ASP N N 126.72 . 1 223 . 24 LYS HA H 4.41 . 1 224 . 24 LYS HB2 H 1.76 . 2 225 . 24 LYS HB3 H 1.6 . 2 226 . 24 LYS HG2 H 1.35 . 1 227 . 24 LYS HG3 H 1.35 . 1 228 . 24 LYS HE2 H 2.99 . 1 229 . 24 LYS HE3 H 2.99 . 1 230 . 24 LYS CA C 58.22 . 1 231 . 24 LYS CB C 31.66 . 1 232 . 24 LYS CG C 25.3 . 1 233 . 25 HIS H H 9.57 . 1 234 . 25 HIS HA H 4.85 . 1 235 . 25 HIS HB2 H 3.65 . 2 236 . 25 HIS HB3 H 3.29 . 2 237 . 25 HIS CA C 55.41 . 1 238 . 25 HIS CB C 30.72 . 1 239 . 25 HIS N N 118.98 . 1 240 . 26 LYS H H 7.03 . 1 241 . 26 LYS HA H 5.07 . 1 242 . 26 LYS HB2 H 1.68 . 1 243 . 26 LYS HB3 H 1.68 . 1 244 . 26 LYS HG2 H 1.38 . 2 245 . 26 LYS HG3 H 1.29 . 2 246 . 26 LYS HE2 H 2.97 . 1 247 . 26 LYS HE3 H 2.97 . 1 248 . 26 LYS CA C 55.41 . 1 249 . 26 LYS CB C 39.16 . 1 250 . 26 LYS CG C 23.3 . 1 251 . 26 LYS CE C 42.5 . 1 252 . 26 LYS N N 115.23 . 1 253 . 27 LEU H H 9.55 . 1 254 . 27 LEU HA H 5.1 . 1 255 . 27 LEU HB2 H 2.01 . 2 256 . 27 LEU HB3 H 1.2 . 2 257 . 27 LEU HG H 1.4 . 1 258 . 27 LEU HD1 H 0.72 . 2 259 . 27 LEU HD2 H 0.26 . 2 260 . 27 LEU CA C 52.91 . 1 261 . 27 LEU CB C 43.53 . 1 262 . 27 LEU CG C 24.8 . 1 263 . 27 LEU CD1 C 28.25 . 2 264 . 27 LEU CD2 C 24.88 . 2 265 . 27 LEU N N 126.33 . 1 266 . 28 LYS H H 9.75 . 1 267 . 28 LYS HA H 4.63 . 1 268 . 28 LYS HB2 H 1.92 . 1 269 . 28 LYS HB3 H 1.92 . 1 270 . 28 LYS HG2 H 1.44 . 1 271 . 28 LYS HG3 H 1.44 . 1 272 . 28 LYS HD2 H 1.6 . 1 273 . 28 LYS HD3 H 1.6 . 1 274 . 28 LYS HE2 H 3.03 . 1 275 . 28 LYS HE3 H 3.03 . 1 276 . 28 LYS CA C 55.1 . 1 277 . 28 LYS CB C 33.22 . 1 278 . 28 LYS CG C 23.8 . 1 279 . 28 LYS CD C 29.4 . 1 280 . 28 LYS CE C 41.4 . 1 281 . 28 LYS N N 124.84 . 1 282 . 29 LYS H H 9.03 . 1 283 . 29 LYS HA H 3.59 . 1 284 . 29 LYS HB2 H 1.92 . 2 285 . 29 LYS HB3 H 1.76 . 2 286 . 29 LYS HG2 H 1.46 . 1 287 . 29 LYS HG3 H 1.46 . 1 288 . 29 LYS HD2 H 1.57 . 1 289 . 29 LYS HD3 H 1.57 . 1 290 . 29 LYS HE2 H 2.9 . 1 291 . 29 LYS HE3 H 2.9 . 1 292 . 29 LYS CA C 62.6 . 1 293 . 29 LYS CB C 32.28 . 1 294 . 29 LYS CD C 29.75 . 1 295 . 29 LYS CE C 41.75 . 1 296 . 29 LYS N N 122.03 . 1 297 . 30 SER H H 8.04 . 1 298 . 30 SER HA H 4.06 . 1 299 . 30 SER HB2 H 3.9 . 1 300 . 30 SER HB3 H 3.9 . 1 301 . 30 SER CA C 61.35 . 1 302 . 30 SER CB C 61.35 . 1 303 . 30 SER N N 111.25 . 1 304 . 31 GLU H H 6.53 . 1 305 . 31 GLU HA H 4.19 . 1 306 . 31 GLU HB2 H 1.97 . 1 307 . 31 GLU HB3 H 1.97 . 1 308 . 31 GLU HG2 H 2.04 . 2 309 . 31 GLU HG3 H 2.28 . 2 310 . 31 GLU CA C 58.85 . 1 311 . 31 GLU CB C 31.34 . 1 312 . 31 GLU CG C 36.5 . 1 313 . 31 GLU N N 123.75 . 1 314 . 32 LEU H H 8.4 . 1 315 . 32 LEU HA H 3.89 . 1 316 . 32 LEU HB2 H 1.86 . 2 317 . 32 LEU HB3 H 1.15 . 2 318 . 32 LEU HG H 1.31 . 1 319 . 32 LEU HD1 H 0.56 . 2 320 . 32 LEU HD2 H 0.71 . 2 321 . 32 LEU CA C 57.91 . 1 322 . 32 LEU CB C 41.97 . 1 323 . 32 LEU CG C 26.60 . 1 324 . 32 LEU CD1 C 26.35 . 2 325 . 32 LEU CD2 C 28.25 . 2 326 . 32 LEU N N 120.15 . 1 327 . 33 LYS H H 8.29 . 1 328 . 33 LYS HA H 3.56 . 1 329 . 33 LYS HB2 H 1.95 . 2 330 . 33 LYS HB3 H 1.79 . 2 331 . 33 LYS HG2 H 1.35 . 2 332 . 33 LYS HG3 H 1.23 . 2 333 . 33 LYS HD2 H 1.6 . 1 334 . 33 LYS HD3 H 1.6 . 1 335 . 33 LYS HE2 H 2.88 . 2 336 . 33 LYS HE3 H 2.82 . 2 337 . 33 LYS CA C 60.41 . 1 338 . 33 LYS CB C 32.59 . 1 339 . 33 LYS CG C 24.88 . 1 340 . 33 LYS CD C 29.8 . 1 341 . 33 LYS CE C 41.75 . 1 342 . 33 LYS N N 118.83 . 1 343 . 34 GLU H H 7.37 . 1 344 . 34 GLU HA H 4.00 . 1 345 . 34 GLU HB2 H 2.2 . 1 346 . 34 GLU HB3 H 2.2 . 1 347 . 34 GLU HG2 H 2.56 . 2 348 . 34 GLU HG3 H 2.49 . 2 349 . 34 GLU CA C 59.47 . 1 350 . 34 GLU CB C 29.47 . 1 351 . 34 GLU CG C 36.5 . 1 352 . 34 GLU N N 116.64 . 1 353 . 35 LEU H H 7.91 . 1 354 . 35 LEU HA H 2.63 . 1 355 . 35 LEU HB2 H 1.53 . 2 356 . 35 LEU HB3 H 0.99 . 2 357 . 35 LEU HG H 1.03 . 1 358 . 35 LEU HD1 H 0.75 . 2 359 . 35 LEU HD2 H 0.63 . 2 360 . 35 LEU CA C 59.78 . 1 361 . 35 LEU CB C 41.97 . 1 362 . 35 LEU CG C 28.13 . 1 363 . 35 LEU CD1 C 24.87 . 2 364 . 35 LEU CD2 C 28.04 . 2 365 . 35 LEU N N 123.59 . 1 366 . 36 ILE H H 8.28 . 1 367 . 36 ILE HA H 3.39 . 1 368 . 36 ILE HB H 1.79 . 1 369 . 36 ILE HG12 H 1.91 . 1 370 . 36 ILE HG13 H 1.91 . 1 371 . 36 ILE HG2 H 1.04 . 1 372 . 36 ILE HD1 H 0.65 . 1 373 . 36 ILE CA C 66.66 . 1 374 . 36 ILE CB C 38.53 . 1 375 . 36 ILE CG1 C 30.1 . 1 376 . 36 ILE CG2 C 17.37 . 1 377 . 36 ILE CD1 C 14.37 . 1 378 . 36 ILE N N 121.09 . 1 379 . 37 ASN H H 8.3 . 1 380 . 37 ASN HA H 4.63 . 1 381 . 37 ASN HB2 H 2.77 . 1 382 . 37 ASN HB3 H 2.77 . 1 383 . 37 ASN HD21 H 7.44 . 2 384 . 37 ASN HD22 H 7.13 . 2 385 . 37 ASN CA C 54.78 . 1 386 . 37 ASN CB C 37.28 . 1 387 . 37 ASN ND2 N 107.20 . 1 388 . 37 ASN N N 117.97 . 1 389 . 38 ASN H H 8.25 . 1 390 . 38 ASN HA H 4.88 . 1 391 . 38 ASN HB2 H 3.27 . 2 392 . 38 ASN HB3 H 2.76 . 2 393 . 38 ASN HD21 H 7.99 . 2 394 . 38 ASN HD22 H 7.1 . 2 395 . 38 ASN CA C 55.1 . 1 396 . 38 ASN CB C 40.41 . 1 397 . 38 ASN ND2 N 113.90 . 1 398 . 38 ASN N N 115.15 . 1 399 . 39 GLU H H 8.48 . 1 400 . 39 GLU HA H 5.04 . 1 401 . 39 GLU HB2 H 2.51 . 2 402 . 39 GLU HB3 H 1.91 . 2 403 . 39 GLU HG2 H 2.33 . 1 404 . 39 GLU HG3 H 2.33 . 1 405 . 39 GLU CA C 55.41 . 1 406 . 39 GLU CB C 30.72 . 1 407 . 39 GLU CG C 36.50 . 1 408 . 39 GLU N N 114.22 . 1 409 . 40 LEU H H 7.56 . 1 410 . 40 LEU HA H 5.43 . 1 411 . 40 LEU HB2 H 2.09 . 2 412 . 40 LEU HB3 H 2.13 . 2 413 . 40 LEU HG H 1.57 . 1 414 . 40 LEU HD1 H 1.04 . 2 415 . 40 LEU HD2 H 0.98 . 2 416 . 40 LEU CA C 54.16 . 1 417 . 40 LEU CB C 42.28 . 1 418 . 40 LEU CG C 24.88 . 1 419 . 40 LEU CD1 C 25.3 . 2 420 . 40 LEU CD2 C 27.1 . 2 421 . 40 LEU N N 120.39 . 1 422 . 41 SER H H 7.24 . 1 423 . 41 SER HA H 4.58 . 1 424 . 41 SER HB2 H 3.9 . 2 425 . 41 SER HB3 H 3.98 . 2 426 . 41 SER CA C 60.72 . 1 427 . 41 SER CB C 64.16 . 1 428 . 41 SER N N 114.37 . 1 429 . 42 HIS H H 9.98 . 1 430 . 42 HIS HA H 4.6 . 1 431 . 42 HIS HB2 H 3.21 . 2 432 . 42 HIS HB3 H 2.85 . 2 433 . 42 HIS CA C 58.85 . 1 434 . 42 HIS CB C 27.59 . 1 435 . 42 HIS N N 119.76 . 1 436 . 43 PHE H H 7.62 . 1 437 . 43 PHE HA H 5.07 . 1 438 . 43 PHE HB2 H 3.05 . 2 439 . 43 PHE HB3 H 2.88 . 2 440 . 43 PHE HD1 H 7.12 . 1 441 . 43 PHE HD2 H 7.12 . 1 442 . 43 PHE HE1 H 7.31 . 1 443 . 43 PHE HE2 H 7.31 . 1 444 . 43 PHE HZ H 7.20 . 1 445 . 43 PHE CA C 56.66 . 1 446 . 43 PHE CB C 41.03 . 1 447 . 43 PHE CD1 C 130.4 . 1 448 . 43 PHE CE1 C 131.0 . 1 449 . 43 PHE CZ C 129.3 . 1 450 . 43 PHE N N 118.04 . 1 451 . 44 LEU H H 8.66 . 1 452 . 44 LEU HA H 5.04 . 1 453 . 44 LEU HB2 H 1.68 . 1 454 . 44 LEU HB3 H 1.68 . 1 455 . 44 LEU HG H 1.71 . 1 456 . 44 LEU HD1 H 0.77 . 2 457 . 44 LEU HD2 H 0.9 . 2 458 . 44 LEU CA C 53.85 . 1 459 . 44 LEU CB C 45.1 . 1 460 . 44 LEU CG C 28.6 . 1 461 . 44 LEU CD1 C 25.3 . 2 462 . 44 LEU CD2 C 26.4 . 2 463 . 44 LEU N N 121.4 . 1 464 . 45 GLU H H 8.14 . 1 465 . 45 GLU HA H 4.06 . 1 466 . 45 GLU HB2 H 2.11 . 2 467 . 45 GLU HB3 H 1.97 . 2 468 . 45 GLU HG2 H 2.38 . 2 469 . 45 GLU HG3 H 2.27 . 2 470 . 45 GLU CA C 56.35 . 1 471 . 45 GLU CB C 30.41 . 1 472 . 45 GLU CG C 36.1 . 1 473 . 45 GLU N N 121.79 . 1 474 . 46 GLU H H 8.03 . 1 475 . 46 GLU HA H 4.17 . 1 476 . 46 GLU HB2 H 1.91 . 2 477 . 46 GLU HB3 H 1.77 . 2 478 . 46 GLU HG2 H 2.17 . 2 479 . 46 GLU HG3 H 1.97 . 2 480 . 46 GLU CA C 56.66 . 1 481 . 46 GLU CB C 30.7 . 1 482 . 46 GLU CG C 36.13 . 1 483 . 46 GLU N N 122.97 . 1 484 . 47 ILE H H 9.73 . 1 485 . 47 ILE HA H 4.1 . 1 486 . 47 ILE HB H 1.77 . 1 487 . 47 ILE HG12 H 1.04 . 2 488 . 47 ILE HG13 H 1.84 . 2 489 . 47 ILE HG2 H 0.85 . 1 490 . 47 ILE HD1 H 0.71 . 1 491 . 47 ILE CA C 61.97 . 1 492 . 47 ILE CB C 38.84 . 1 493 . 47 ILE CG1 C 26.75 . 1 494 . 47 ILE CG2 C 18.88 . 1 495 . 47 ILE CD1 C 14.00 . 1 496 . 47 ILE N N 126.03 . 1 497 . 48 LYS H H 8.86 . 1 498 . 48 LYS HA H 4.49 . 1 499 . 48 LYS HB2 H 1.91 . 2 500 . 48 LYS HB3 H 1.74 . 2 501 . 48 LYS HG2 H 1.34 . 1 502 . 48 LYS HG3 H 1.34 . 1 503 . 48 LYS HD2 H 1.64 . 2 504 . 48 LYS HD3 H 1.51 . 2 505 . 48 LYS HE2 H 2.97 . 1 506 . 48 LYS HE3 H 2.97 . 1 507 . 48 LYS CA C 56.35 . 1 508 . 48 LYS CB C 34.78 . 1 509 . 48 LYS CG C 24.9 . 1 510 . 48 LYS CD C 29.00 . 1 511 . 48 LYS CE C 42.1 . 1 512 . 48 LYS N N 127.03 . 1 513 . 49 GLU H H 7.65 . 1 514 . 49 GLU HA H 4.58 . 1 515 . 49 GLU HB2 H 2.28 . 2 516 . 49 GLU HB3 H 2.01 . 2 517 . 49 GLU HG2 H 2.31 . 1 518 . 49 GLU HG3 H 2.31 . 1 519 . 49 GLU CA C 55.63 . 1 520 . 49 GLU CB C 31.25 . 1 521 . 49 GLU CG C 36.1 . 1 522 . 49 GLU N N 119.37 . 1 523 . 50 GLN HA H 3.77 . 1 524 . 50 GLN HB2 H 2.24 . 2 525 . 50 GLN HB3 H 2.20 . 2 526 . 50 GLN HG2 H 2.44 . 1 527 . 50 GLN HG3 H 2.44 . 1 528 . 50 GLN HE21 H 7.98 . 2 529 . 50 GLN HE22 H 6.42 . 2 530 . 50 GLN CA C 58.53 . 1 531 . 50 GLN CB C 28.22 . 1 532 . 50 GLN CG C 33.13 . 1 533 . 50 GLN NE2 N 113.8 . 1 534 . 51 GLU H H 9.27 . 1 535 . 51 GLU HA H 4.14 . 1 536 . 51 GLU HB2 H 2.11 . 2 537 . 51 GLU HB3 H 1.97 . 2 538 . 51 GLU HG2 H 2.34 . 1 539 . 51 GLU HG3 H 2.34 . 1 540 . 51 GLU CA C 59.78 . 1 541 . 51 GLU CB C 29.16 . 1 542 . 51 GLU CG C 36.5 . 1 543 . 51 GLU N N 117.58 . 1 544 . 52 VAL H H 7.09 . 1 545 . 52 VAL HA H 3.62 . 1 546 . 52 VAL HB H 2.17 . 1 547 . 52 VAL HG1 H 0.83 . 2 548 . 52 VAL HG2 H 1.08 . 2 549 . 52 VAL CA C 66.35 . 1 550 . 52 VAL CB C 31.34 . 1 551 . 52 VAL CG1 C 21.10 . 1 552 . 52 VAL CG2 C 23.0 . 1 553 . 52 VAL N N 118.28 . 1 554 . 53 VAL H H 7.03 . 1 555 . 53 VAL HA H 3.37 . 1 556 . 53 VAL HB H 2.14 . 1 557 . 53 VAL HG1 H 0.91 . 1 558 . 53 VAL HG2 H 0.91 . 1 559 . 53 VAL CA C 66.66 . 1 560 . 53 VAL CB C 31.34 . 1 561 . 53 VAL CG1 C 21.50 . 1 562 . 53 VAL CG2 C 23.0 . 1 563 . 53 VAL N N 119.37 . 1 564 . 54 ASP H H 8.43 . 1 565 . 54 ASP HA H 4.14 . 1 566 . 54 ASP HB2 H 2.77 . 2 567 . 54 ASP HB3 H 2.64 . 2 568 . 54 ASP CA C 58.22 . 1 569 . 54 ASP CB C 39.78 . 1 570 . 54 ASP N N 120.86 . 1 571 . 55 LYS H H 7.57 . 1 572 . 55 LYS HA H 4.11 . 1 573 . 55 LYS HB2 H 1.96 . 1 574 . 55 LYS HB3 H 1.96 . 1 575 . 55 LYS HG2 H 1.53 . 1 576 . 55 LYS HG3 H 1.53 . 1 577 . 55 LYS HD2 H 1.67 . 1 578 . 55 LYS HD3 H 1.67 . 1 579 . 55 LYS HE2 H 2.95 . 2 580 . 55 LYS HE3 H 3.12 . 2 581 . 55 LYS CA C 58.53 . 1 582 . 55 LYS CB C 31.97 . 1 583 . 55 LYS CG C 24.9 . 1 584 . 55 LYS CD C 28.6 . 1 585 . 55 LYS CE C 42.1 . 1 586 . 55 LYS N N 120.7 . 1 587 . 56 VAL H H 8.34 . 1 588 . 56 VAL HA H 3.39 . 1 589 . 56 VAL HB H 1.89 . 1 590 . 56 VAL HG1 H 0.56 . 1 591 . 56 VAL HG2 H 0.52 . 1 592 . 56 VAL CA C 67.28 . 1 593 . 56 VAL CB C 31.34 . 1 594 . 56 VAL CG1 C 21.5 . 1 595 . 56 VAL CG2 C 22.6 . 1 596 . 56 VAL N N 122.81 . 1 597 . 57 MET H H 8.38 . 1 598 . 57 MET HA H 4.19 . 1 599 . 57 MET HB2 H 2.06 . 1 600 . 57 MET HB3 H 2.06 . 1 601 . 57 MET HG2 H 2.42 . 1 602 . 57 MET HG3 H 2.42 . 1 603 . 57 MET HE H 1.91 . 1 604 . 57 MET CA C 57.91 . 1 605 . 57 MET CB C 30.41 . 1 606 . 57 MET CG C 32.90 . 1 607 . 57 MET CE C 17.8 . 1 608 . 57 MET N N 118.83 . 1 609 . 58 GLU H H 8.08 . 1 610 . 58 GLU HA H 4.03 . 1 611 . 58 GLU HB2 H 2.12 . 2 612 . 58 GLU HB3 H 2.22 . 2 613 . 58 GLU HG2 H 2.39 . 2 614 . 58 GLU HG3 H 2.26 . 2 615 . 58 GLU CA C 59.16 . 1 616 . 58 GLU CB C 29.78 . 1 617 . 58 GLU CG C 36.5 . 1 618 . 58 GLU N N 117.97 . 1 619 . 59 THR H H 7.55 . 1 620 . 59 THR HA H 3.97 . 1 621 . 59 THR HB H 4.33 . 1 622 . 59 THR HG2 H 1.19 . 1 623 . 59 THR CA C 66.03 . 1 624 . 59 THR CB C 69.16 . 1 625 . 59 THR CG2 C 21.5 . 1 626 . 59 THR N N 113.98 . 1 627 . 60 LEU H H 7.57 . 1 628 . 60 LEU HA H 4.25 . 1 629 . 60 LEU HB2 H 1.55 . 2 630 . 60 LEU HB3 H 1.71 . 2 631 . 60 LEU HG H 2.01 . 1 632 . 60 LEU HD1 H 0.91 . 2 633 . 60 LEU HD2 H 0.64 . 2 634 . 60 LEU CA C 55.72 . 1 635 . 60 LEU CB C 43.53 . 1 636 . 60 LEU CG C 26.00 . 1 637 . 60 LEU CD1 C 22.3 . 2 638 . 60 LEU CD2 C 25.6 . 2 639 . 60 LEU N N 119.76 . 1 640 . 61 ASP H H 8.02 . 1 641 . 61 ASP HA H 4.55 . 1 642 . 61 ASP HB2 H 2.77 . 2 643 . 61 ASP HB3 H 2.44 . 2 644 . 61 ASP CA C 54.47 . 1 645 . 61 ASP CB C 40.09 . 1 646 . 61 ASP N N 116.72 . 1 647 . 62 GLU H H 9.03 . 1 648 . 62 GLU HA H 4.25 . 1 649 . 62 GLU HB2 H 2.17 . 2 650 . 62 GLU HB3 H 2.06 . 2 651 . 62 GLU HG2 H 2.45 . 2 652 . 62 GLU HG3 H 2.3 . 2 653 . 62 GLU CA C 57.91 . 1 654 . 62 GLU CB C 31.03 . 1 655 . 62 GLU CG C 36.5 . 1 656 . 62 GLU N N 130.16 . 1 657 . 63 ASP H H 8.22 . 1 658 . 63 ASP HA H 4.66 . 1 659 . 63 ASP HB2 H 3.04 . 2 660 . 63 ASP HB3 H 2.66 . 2 661 . 63 ASP CA C 53.53 . 1 662 . 63 ASP CB C 40.09 . 1 663 . 63 ASP N N 116.17 . 1 664 . 64 GLY H H 7.59 . 1 665 . 64 GLY HA2 H 4.00 . 2 666 . 64 GLY HA3 H 3.81 . 2 667 . 64 GLY CA C 47.6 . 1 668 . 64 GLY N N 109.29 . 1 669 . 65 ASP H H 8.36 . 1 670 . 65 ASP HA H 4.55 . 1 671 . 65 ASP HB2 H 3.04 . 2 672 . 65 ASP HB3 H 2.54 . 2 673 . 65 ASP CA C 53.53 . 1 674 . 65 ASP CB C 40.09 . 1 675 . 65 ASP N N 121.17 . 1 676 . 66 GLY H H 10.19 . 1 677 . 66 GLY HA2 H 4.08 . 2 678 . 66 GLY HA3 H 3.48 . 2 679 . 66 GLY CA C 45.72 . 1 680 . 66 GLY N N 113.9 . 1 681 . 67 GLU H H 7.88 . 1 682 . 67 GLU HA H 4.77 . 1 683 . 67 GLU HB2 H 2.17 . 2 684 . 67 GLU HB3 H 1.43 . 2 685 . 67 GLU HG2 H 2.03 . 1 686 . 67 GLU HG3 H 2.03 . 1 687 . 67 GLU CA C 55.1 . 1 688 . 67 GLU CB C 34.78 . 1 689 . 67 GLU CG C 36.1 . 1 690 . 67 GLU N N 118.9 . 1 691 . 68 CYS H H 9.48 . 1 692 . 68 CYS HA H 5.75 . 1 693 . 68 CYS HB2 H 3.25 . 2 694 . 68 CYS HB3 H 2.43 . 2 695 . 68 CYS CA C 57.28 . 1 696 . 68 CYS CB C 27.91 . 1 697 . 68 CYS N N 124.69 . 1 698 . 69 ASP H H 9.83 . 1 699 . 69 ASP HA H 5.12 . 1 700 . 69 ASP HB2 H 3.57 . 2 701 . 69 ASP HB3 H 2.97 . 2 702 . 69 ASP CA C 53.22 . 1 703 . 69 ASP CB C 40.41 . 1 704 . 69 ASP N N 131.95 . 1 705 . 70 PHE H H 8.85 . 1 706 . 70 PHE HA H 3.10 . 1 707 . 70 PHE HB2 H 2.44 . 2 708 . 70 PHE HB3 H 2.21 . 2 709 . 70 PHE HD1 H 6.09 . 1 710 . 70 PHE HD2 H 6.09 . 1 711 . 70 PHE HE1 H 6.85 . 1 712 . 70 PHE HE2 H 6.85 . 1 713 . 70 PHE HZ H 6.98 . 1 714 . 70 PHE CA C 63.22 . 1 715 . 70 PHE CB C 38.84 . 1 716 . 70 PHE CD1 C 131.3 . 1 717 . 70 PHE CE1 C 129.8 . 1 718 . 70 PHE CZ C 129.8 . 1 719 . 70 PHE N N 118.98 . 1 720 . 71 GLN H H 7.96 . 1 721 . 71 GLN HA H 3.7 . 1 722 . 71 GLN HB2 H 2.2 . 1 723 . 71 GLN HB3 H 2.2 . 1 724 . 71 GLN HG2 H 2.43 . 1 725 . 71 GLN HG3 H 2.43 . 1 726 . 71 GLN HE21 H 7.69 . 2 727 . 71 GLN HE22 H 6.83 . 2 728 . 71 GLN CA C 60.1 . 1 729 . 71 GLN CB C 28.22 . 1 730 . 71 GLN CG C 34.6 . 1 731 . 71 GLN NE2 N 112.7 . 1 732 . 71 GLN N N 119.45 . 1 733 . 72 GLU H H 8.77 . 1 734 . 72 GLU HA H 4.19 . 1 735 . 72 GLU HB2 H 2.5 . 2 736 . 72 GLU HB3 H 2.22 . 2 737 . 72 GLU HG2 H 2.80 . 2 738 . 72 GLU HG3 H 2.58 . 2 739 . 72 GLU CA C 58.85 . 1 740 . 72 GLU CB C 30.09 . 1 741 . 72 GLU CG C 37.1 . 1 742 . 72 GLU N N 123.9 . 1 743 . 73 PHE H H 8.84 . 1 744 . 73 PHE HA H 4.19 . 1 745 . 73 PHE HB2 H 3.13 . 2 746 . 73 PHE HB3 H 2.99 . 2 747 . 73 PHE HD1 H 6.93 . 1 748 . 73 PHE HD2 H 6.93 . 1 749 . 73 PHE HE1 H 6.82 . 1 750 . 73 PHE HE2 H 6.82 . 1 751 . 73 PHE HZ H 7.26 . 1 752 . 73 PHE CA C 60.72 . 1 753 . 73 PHE CB C 39.47 . 1 754 . 73 PHE N N 123.12 . 1 755 . 74 MET H H 8.19 . 1 756 . 74 MET HA H 4.19 . 1 757 . 74 MET HB2 H 1.91 . 1 758 . 74 MET HB3 H 1.91 . 1 759 . 74 MET HG2 H 1.66 . 2 760 . 74 MET HG3 H 2.37 . 2 761 . 74 MET HE H 1.64 . 1 762 . 74 MET CA C 55.41 . 1 763 . 74 MET CB C 28.53 . 1 764 . 74 MET CG C 32.00 . 1 765 . 74 MET CE C 14.75 . 1 766 . 74 MET N N 119.69 . 1 767 . 75 ALA H H 7.66 . 1 768 . 75 ALA HA H 4.19 . 1 769 . 75 ALA HB H 1.62 . 1 770 . 75 ALA CA C 55.72 . 1 771 . 75 ALA CB C 17.28 . 1 772 . 75 ALA N N 126.87 . 1 773 . 76 PHE H H 7.73 . 1 774 . 76 PHE HA H 4.33 . 1 775 . 76 PHE HB2 H 3.52 . 2 776 . 76 PHE HB3 H 3.37 . 2 777 . 76 PHE HD1 H 7.04 . 1 778 . 76 PHE HD2 H 7.04 . 1 779 . 76 PHE HE1 H 7.06 . 1 780 . 76 PHE HE2 H 7.06 . 1 781 . 76 PHE HZ H 6.90 . 1 782 . 76 PHE CA C 60.72 . 1 783 . 76 PHE CB C 38.22 . 1 784 . 76 PHE CD1 C 131.60 . 1 785 . 76 PHE CE1 C 129.80 . 1 786 . 76 PHE CZ C 131.60 . 1 787 . 76 PHE N N 121.95 . 1 788 . 77 VAL H H 8.74 . 1 789 . 77 VAL HA H 2.9 . 1 790 . 77 VAL HB H 1.83 . 1 791 . 77 VAL HG1 H 0.62 . 1 792 . 77 VAL HG2 H 0.26 . 1 793 . 77 VAL CA C 66.97 . 1 794 . 77 VAL CB C 31.34 . 1 795 . 77 VAL CG1 C 20.4 . 1 796 . 77 VAL CG2 C 23.4 . 1 797 . 77 VAL N N 120.23 . 1 798 . 78 SER H H 8.58 . 1 799 . 78 SER HA H 3.99 . 1 800 . 78 SER HB2 H 3.8 . 2 801 . 78 SER HB3 H 3.76 . 2 802 . 78 SER CA C 62.6 . 1 803 . 78 SER CB C 62.28 . 1 804 . 78 SER N N 119.61 . 1 805 . 79 MET H H 8.13 . 1 806 . 79 MET HA H 4.11 . 1 807 . 79 MET HB2 H 2.41 . 2 808 . 79 MET HB3 H 2.2 . 2 809 . 79 MET HG2 H 2.84 . 2 810 . 79 MET HG3 H 2.72 . 2 811 . 79 MET HE H 2.11 . 1 812 . 79 MET CA C 59.78 . 1 813 . 79 MET CB C 33.53 . 1 814 . 79 MET CG C 32.00 . 1 815 . 79 MET CE C 17.4 . 1 816 . 79 MET N N 123.9 . 1 817 . 80 VAL H H 8.32 . 1 818 . 80 VAL HA H 3.32 . 1 819 . 80 VAL HB H 1.57 . 1 820 . 80 VAL HG1 H 0.7 . 1 821 . 80 VAL HG2 H 0.34 . 1 822 . 80 VAL CA C 66.66 . 1 823 . 80 VAL CB C 31.97 . 1 824 . 80 VAL CG1 C 22.3 . 1 825 . 80 VAL CG2 C 22.6 . 1 826 . 80 VAL N N 120.00 . 1 827 . 81 THR H H 8.67 . 1 828 . 81 THR HA H 3.67 . 1 829 . 81 THR HB H 4.17 . 1 830 . 81 THR HG2 H 1.49 . 1 831 . 81 THR CA C 68.75 . 1 832 . 81 THR CB C 68.38 . 1 833 . 81 THR CG2 C 23.00 . 1 834 . 81 THR N N 117.73 . 1 835 . 82 THR H H 8.18 . 1 836 . 82 THR HA H 3.97 . 1 837 . 82 THR HB H 4.3 . 1 838 . 82 THR HG2 H 1.24 . 1 839 . 82 THR CA C 67.91 . 1 840 . 82 THR CB C 68.53 . 1 841 . 82 THR CG2 C 21.88 . 1 842 . 82 THR N N 116.8 . 1 843 . 83 ALA H H 7.48 . 1 844 . 83 ALA HA H 4.11 . 1 845 . 83 ALA HB H 1.24 . 1 846 . 83 ALA CA C 55.41 . 1 847 . 83 ALA CB C 18.53 . 1 848 . 83 ALA N N 125.23 . 1 849 . 84 CYS H H 8.18 . 1 850 . 84 CYS HA H 3.76 . 1 851 . 84 CYS HB2 H 2.76 . 2 852 . 84 CYS HB3 H 2.27 . 2 853 . 84 CYS CA C 62.91 . 1 854 . 84 CYS CB C 26.34 . 1 855 . 84 CYS N N 116.79 . 1 856 . 85 HIS H H 8.08 . 1 857 . 85 HIS HA H 3.97 . 1 858 . 85 HIS HB2 H 3.01 . 2 859 . 85 HIS HB3 H 2.57 . 2 860 . 85 HIS HD2 H 6.53 . 1 861 . 85 HIS CA C 59.78 . 1 862 . 85 HIS CB C 29.16 . 1 863 . 85 HIS CD2 C 121.7 . 1 864 . 85 HIS N N 119.53 . 1 865 . 86 GLU H H 7.63 . 1 866 . 86 GLU HA H 3.87 . 1 867 . 86 GLU HB2 H 1.86 . 2 868 . 86 GLU HB3 H 1.79 . 2 869 . 86 GLU HG2 H 2.12 . 2 870 . 86 GLU HG3 H 2.04 . 2 871 . 86 GLU CA C 58.53 . 1 872 . 86 GLU CB C 29.78 . 1 873 . 86 GLU CG C 36.1 . 1 874 . 86 GLU N N 117.11 . 1 875 . 87 PHE H H 7.74 . 1 876 . 87 PHE HA H 4.44 . 1 877 . 87 PHE HB2 H 2.8 . 2 878 . 87 PHE HB3 H 2.69 . 2 879 . 87 PHE HD1 H 7.01 . 1 880 . 87 PHE HD2 H 7.01 . 1 881 . 87 PHE HE1 H 7.21 . 1 882 . 87 PHE HE2 H 7.21 . 1 883 . 87 PHE HZ H 7.25 . 1 884 . 87 PHE CA C 58.85 . 1 885 . 87 PHE CB C 39.47 . 1 886 . 87 PHE CD1 C 131.3 . 1 887 . 87 PHE CE1 C 129.5 . 1 888 . 87 PHE CZ C 130.4 . 1 889 . 87 PHE N N 116.79 . 1 890 . 88 PHE H H 7.84 . 1 891 . 88 PHE HA H 4.6 . 1 892 . 88 PHE HB2 H 3.15 . 2 893 . 88 PHE HB3 H 2.91 . 2 894 . 88 PHE HD1 H 7.17 . 1 895 . 88 PHE HD2 H 7.17 . 1 896 . 88 PHE HE1 H 7.13 . 1 897 . 88 PHE HE2 H 7.13 . 1 898 . 88 PHE HZ H 7.21 . 1 899 . 88 PHE CA C 57.28 . 1 900 . 88 PHE CB C 39.16 . 1 901 . 88 PHE CD1 C 131.3 . 1 902 . 88 PHE CE1 C 131.0 . 1 903 . 88 PHE CZ C 129.8 . 1 904 . 88 PHE N N 118.44 . 1 905 . 89 GLU H H 7.78 . 1 906 . 89 GLU HA H 4.17 . 1 907 . 89 GLU HB2 H 1.87 . 2 908 . 89 GLU HB3 H 1.76 . 2 909 . 89 GLU HG2 H 2.06 . 1 910 . 89 GLU HG3 H 2.06 . 1 911 . 89 GLU CA C 56.66 . 1 912 . 89 GLU CB C 30.41 . 1 913 . 89 GLU CG C 36.1 . 1 914 . 89 GLU N N 120.78 . 1 915 . 90 HIS H H 8.00 . 1 916 . 90 HIS HA H 4.63 . 1 917 . 90 HIS HB2 H 3.14 . 2 918 . 90 HIS HB3 H 3.06 . 2 919 . 90 HIS HD2 H 7.17 . 1 920 . 90 HIS CA C 55.41 . 1 921 . 90 HIS CB C 30.09 . 1 922 . 90 HIS CD2 C 120.5 . 1 923 . 90 HIS N N 119.69 . 1 924 . 91 GLU H H 8.17 . 1 925 . 91 GLU HA H 4.08 . 1 926 . 91 GLU HB2 H 2.03 . 2 927 . 91 GLU HB3 H 1.87 . 2 928 . 91 GLU HG2 H 2.17 . 1 929 . 91 GLU HG3 H 2.17 . 1 930 . 91 GLU CA C 58.25 . 1 931 . 91 GLU CB C 30.88 . 1 932 . 91 GLU CG C 36.9 . 1 933 . 91 GLU N N 127.97 . 1 stop_ save_