data_11531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the chitin-binding domain of Chi18aC from Streptomyces coelicolor ; _BMRB_accession_number 11531 _BMRB_flat_file_name bmr11531.str _Entry_type original _Submission_date 2013-08-26 _Accession_date 2013-08-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okumura Akiko . . 2 Uemura Michio . . 3 Yamada Nobuaki . . 4 Chikaishi Eriko . . 5 Takai Tomoyo . . 6 Yoshio Sachiko . . 7 Akagi Keiko . . 8 Morita Junji . . 9 Lee Young-Ho . . 10 Yokogawa Daisuke . . 11 Suzuki Kazushi . . 12 Watanabe Takeshi . . 13 Ikegami Takahisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 354 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-25 original author . stop_ _Original_release_date 2014-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the Chitin-binding domain of chitinase Chi18aC from Streptomyces coelicolor' _Citation_status 'in preparation' _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 Okumura Akiko . . 2 Uemura Michio . . 3 Yamada Nobuaki . . 4 Chikaishi Eriko . . 5 Takai Tomoyo . . 6 Yoshio Sachiko . . 7 Akagi Keiko . . 8 Morita Junji . . 9 Lee Young-Ho . . 10 Yokogawa Daisuke . . 11 Suzuki Kazushi . . 12 Watanabe Takeshi . . 13 Ikegami Takahisa . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the chitin-binding domain of Chi18aC from Streptomyces coelicolor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Chi18aC_CBD $Chi18aC_CBD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Chi18aC_CBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chi18aC_CBD _Molecular_mass 10609.385 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; ATSATATFAKTSDWGTGFGG SWTVKNTGTTSLSSWTVEWD FPTGTKVTSAWDATVTNSGD HWTAKNVGWNGTLAPGASVS FGFNGSGPGSPSNCKLNGGS CDGTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 THR 3 3 SER 4 4 ALA 5 5 THR 6 6 ALA 7 7 THR 8 8 PHE 9 9 ALA 10 10 LYS 11 11 THR 12 12 SER 13 13 ASP 14 14 TRP 15 15 GLY 16 16 THR 17 17 GLY 18 18 PHE 19 19 GLY 20 20 GLY 21 21 SER 22 22 TRP 23 23 THR 24 24 VAL 25 25 LYS 26 26 ASN 27 27 THR 28 28 GLY 29 29 THR 30 30 THR 31 31 SER 32 32 LEU 33 33 SER 34 34 SER 35 35 TRP 36 36 THR 37 37 VAL 38 38 GLU 39 39 TRP 40 40 ASP 41 41 PHE 42 42 PRO 43 43 THR 44 44 GLY 45 45 THR 46 46 LYS 47 47 VAL 48 48 THR 49 49 SER 50 50 ALA 51 51 TRP 52 52 ASP 53 53 ALA 54 54 THR 55 55 VAL 56 56 THR 57 57 ASN 58 58 SER 59 59 GLY 60 60 ASP 61 61 HIS 62 62 TRP 63 63 THR 64 64 ALA 65 65 LYS 66 66 ASN 67 67 VAL 68 68 GLY 69 69 TRP 70 70 ASN 71 71 GLY 72 72 THR 73 73 LEU 74 74 ALA 75 75 PRO 76 76 GLY 77 77 ALA 78 78 SER 79 79 VAL 80 80 SER 81 81 PHE 82 82 GLY 83 83 PHE 84 84 ASN 85 85 GLY 86 86 SER 87 87 GLY 88 88 PRO 89 89 GLY 90 90 SER 91 91 PRO 92 92 SER 93 93 ASN 94 94 CYS 95 95 LYS 96 96 LEU 97 97 ASN 98 98 GLY 99 99 GLY 100 100 SER 101 101 CYS 102 102 ASP 103 103 GLY 104 104 THR 105 105 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2RTT "Solution Structure Of The Chitin-binding Domain Of Chi18ac From Streptomyces Coelicolor" 100.00 105 100.00 100.00 2.56e-62 DBJ BAA02168 "chitinase C [Streptomyces lividans]" 100.00 619 100.00 100.00 3.46e-59 DBJ BAA75644 "ChiC, partial [Streptomyces coelicolor A3(2)]" 100.00 609 100.00 100.00 2.25e-59 EMBL CAB94547 "chitinase C (putative secreted protein) [Streptomyces coelicolor A3(2)]" 100.00 609 100.00 100.00 2.25e-59 GB AAD16453 "chitinase precursor, partial [Streptomyces coelicolor A3(2)]" 100.00 270 100.00 100.00 1.05e-62 GB AIJ13316 "Chitinase C [Streptomyces lividans TK24]" 100.00 609 100.00 100.00 2.12e-59 GB AIV34186 "chitinase [Streptomyces sp. CCM_MD2014]" 100.00 609 97.14 98.10 5.45e-58 GB EFD66692 "chitinase C [Streptomyces lividans TK24]" 100.00 609 100.00 100.00 2.12e-59 GB EOY50353 "Chitinase [Streptomyces lividans 1326]" 100.00 609 100.00 100.00 2.12e-59 REF NP_629515 "chitinase C [Streptomyces coelicolor A3(2)]" 100.00 609 100.00 100.00 2.25e-59 REF WP_003973621 "MULTISPECIES: chitinase [Streptomyces]" 100.00 609 100.00 100.00 2.12e-59 REF WP_011030211 "MULTISPECIES: chitinase [Streptomyces]" 100.00 609 100.00 100.00 2.25e-59 REF WP_030187284 "chitinase [Streptomyces violaceorubidus]" 100.00 607 99.05 100.00 4.61e-59 REF WP_052840663 "chitinase [Streptomyces aureofaciens]" 100.00 609 98.10 98.10 3.18e-58 SP P36909 "RecName: Full=Chitinase C; Flags: Precursor" 100.00 619 100.00 100.00 3.46e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chi18aC_CBD 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor 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 $Chi18aC_CBD 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) pET22b 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 $Chi18aC_CBD 1.1 mM [U-15N] 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chi18aC_CBD 0.64 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chi18aC_CBD 0.71 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chi18aC_CBD 0.37 mM '[U-15% 13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chi18aC_CBD 1.0 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_5 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_4D_H(CCO)NH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '4D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_aromatic_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.725 internal indirect . . . 0.251449530 water H 1 protons ppm 4.725 internal direct . . . 1 water N 15 protons ppm 4.725 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '4D H(CCO)NH' '3D HCCH-TOCSY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_5 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Chi18aC_CBD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 THR HA H 4.707 . . 2 2 2 THR HB H 4.112 . . 3 2 2 THR C C 174.103 . . 4 2 2 THR CA C 61.865 . . 5 2 2 THR CB C 69.96 . . 6 3 3 SER H H 8.707 . . 7 3 3 SER HA H 4.518 . . 8 3 3 SER HB2 H 3.766 . . 9 3 3 SER HB3 H 3.766 . . 10 3 3 SER C C 171.703 . . 11 3 3 SER CA C 58.179 . . 12 3 3 SER CB C 64.47 . . 13 3 3 SER N N 120.447 . . 14 4 4 ALA H H 7.887 . . 15 4 4 ALA HA H 5.28 . . 16 4 4 ALA HB H 1.344 . . 17 4 4 ALA C C 175.06 . . 18 4 4 ALA CA C 51.977 . . 19 4 4 ALA CB C 22.397 . . 20 4 4 ALA N N 122.193 . . 21 5 5 THR H H 8.894 . . 22 5 5 THR HA H 4.679 . . 23 5 5 THR HB H 4.336 . . 24 5 5 THR HG2 H 1.015 . . 25 5 5 THR C C 173.502 . . 26 5 5 THR CA C 59.079 . . 27 5 5 THR CB C 72.553 . . 28 5 5 THR CG2 C 21.108 . . 29 5 5 THR N N 108.635 . . 30 6 6 ALA H H 8.965 . . 31 6 6 ALA HA H 5.727 . . 32 6 6 ALA HB H 1.443 . . 33 6 6 ALA C C 176.332 . . 34 6 6 ALA CA C 50.952 . . 35 6 6 ALA CB C 22.278 . . 36 6 6 ALA N N 121.997 . . 37 7 7 THR H H 8.782 . . 38 7 7 THR HA H 4.683 . . 39 7 7 THR HB H 3.857 . . 40 7 7 THR HG2 H 1.165 . . 41 7 7 THR C C 172.546 . . 42 7 7 THR CA C 61.343 . . 43 7 7 THR CB C 71.84 . . 44 7 7 THR CG2 C 21.31 . . 45 7 7 THR N N 116.031 . . 46 8 8 PHE H H 8.838 . . 47 8 8 PHE HA H 4.388 . . 48 8 8 PHE HB2 H 1.795 . . 49 8 8 PHE HB3 H 0.416 . . 50 8 8 PHE C C 173.58 . . 51 8 8 PHE CA C 56.043 . . 52 8 8 PHE CB C 39.821 . . 53 8 8 PHE N N 130.245 . . 54 9 9 ALA H H 7.365 . . 55 9 9 ALA HA H 3.76 . . 56 9 9 ALA HB H 0.823 . . 57 9 9 ALA C C 174.23 . . 58 9 9 ALA CA C 50.963 . . 59 9 9 ALA CB C 21.877 . . 60 9 9 ALA N N 128.925 . . 61 10 10 LYS H H 8.033 . . 62 10 10 LYS HA H 4.557 . . 63 10 10 LYS HB2 H 1.535 . . 64 10 10 LYS HB3 H 1.09 . . 65 10 10 LYS HG2 H 1.457 . . 66 10 10 LYS HG3 H 1.076 . . 67 10 10 LYS HD2 H 1.24 . . 68 10 10 LYS HD3 H 1.574 . . 69 10 10 LYS HE2 H 2.467 . . 70 10 10 LYS C C 177.213 . . 71 10 10 LYS CA C 55.915 . . 72 10 10 LYS CB C 32.18 . . 73 10 10 LYS CG C 26.65 . . 74 10 10 LYS CD C 29.8 . . 75 10 10 LYS CE C 41.464 . . 76 10 10 LYS N N 120.62 . . 77 11 11 THR H H 8.588 . . 78 11 11 THR HA H 4.226 . . 79 11 11 THR HB H 4.065 . . 80 11 11 THR HG2 H 0.928 . . 81 11 11 THR C C 175.125 . . 82 11 11 THR CA C 62.547 . . 83 11 11 THR CB C 68.71 . . 84 11 11 THR CG2 C 22.032 . . 85 11 11 THR N N 118.599 . . 86 12 12 SER H H 7.726 . . 87 12 12 SER HA H 4.56 . . 88 12 12 SER HB2 H 3.994 . . 89 12 12 SER HB3 H 3.994 . . 90 12 12 SER C C 173 . . 91 12 12 SER CA C 58.35 . . 92 12 12 SER CB C 65 . . 93 12 12 SER N N 114.285 . . 94 13 13 ASP H H 8.629 . . 95 13 13 ASP HA H 4.72 . . 96 13 13 ASP HB2 H 2.798 . . 97 13 13 ASP HB3 H 2.409 . . 98 13 13 ASP C C 175.157 . . 99 13 13 ASP CA C 54.702 . . 100 13 13 ASP CB C 43.446 . . 101 13 13 ASP N N 120.957 . . 102 14 14 TRP H H 8.213 . . 103 14 14 TRP HA H 5.282 . . 104 14 14 TRP HB2 H 3.628 . . 105 14 14 TRP HB3 H 3.164 . . 106 14 14 TRP HD1 H 5.28 . . 107 14 14 TRP C C 177.337 . . 108 14 14 TRP CA C 56.231 . . 109 14 14 TRP CB C 27.474 . . 110 14 14 TRP N N 124.732 . . 111 15 15 GLY H H 9.084 . . 112 15 15 GLY HA2 H 4.597 . . 113 15 15 GLY HA3 H 3.553 . . 114 15 15 GLY C C 176.267 . . 115 15 15 GLY CA C 47.446 . . 116 15 15 GLY N N 114.928 . . 117 16 16 THR H H 8.023 . . 118 16 16 THR HA H 4.578 . . 119 16 16 THR HB H 4.224 . . 120 16 16 THR HG2 H 1.368 . . 121 16 16 THR C C 174.537 . . 122 16 16 THR CA C 61.534 . . 123 16 16 THR CB C 68.67 . . 124 16 16 THR CG2 C 22.359 . . 125 16 16 THR N N 110.921 . . 126 17 17 GLY H H 6.811 . . 127 17 17 GLY HA2 H 4.076 . . 128 17 17 GLY HA3 H 3.684 . . 129 17 17 GLY C C 168.235 . . 130 17 17 GLY CA C 45.035 . . 131 17 17 GLY N N 110.79 . . 132 18 18 PHE H H 7.28 . . 133 18 18 PHE HA H 3.992 . . 134 18 18 PHE HB2 H 3.156 . . 135 18 18 PHE HB3 H 2.957 . . 136 18 18 PHE C C 172.329 . . 137 18 18 PHE CA C 55.81 . . 138 18 18 PHE CB C 40.497 . . 139 18 18 PHE N N 113.484 . . 140 19 19 GLY H H 8.506 . . 141 19 19 GLY HA2 H 5.133 . . 142 19 19 GLY HA3 H 3.699 . . 143 19 19 GLY C C 173.78 . . 144 19 19 GLY CA C 44.326 . . 145 19 19 GLY N N 108.841 . . 146 20 20 GLY H H 8.943 . . 147 20 20 GLY HA2 H 4.713 . . 148 20 20 GLY HA3 H 2.619 . . 149 20 20 GLY C C 171.911 . . 150 20 20 GLY CA C 43.96 . . 151 20 20 GLY N N 110.642 . . 152 21 21 SER H H 7.971 . . 153 21 21 SER HA H 4.952 . . 154 21 21 SER HB2 H 3.379 . . 155 21 21 SER HB3 H 3.379 . . 156 21 21 SER C C 172.834 . . 157 21 21 SER CA C 56.469 . . 158 21 21 SER CB C 65.671 . . 159 21 21 SER N N 115.299 . . 160 22 22 TRP H H 7.925 . . 161 22 22 TRP HA H 5.126 . . 162 22 22 TRP HB2 H 2.328 . . 163 22 22 TRP HB3 H 1.638 . . 164 22 22 TRP C C 175.439 . . 165 22 22 TRP CA C 55.274 . . 166 22 22 TRP CB C 33.056 . . 167 22 22 TRP N N 123.284 . . 168 23 23 THR H H 8.866 . . 169 23 23 THR HA H 4.955 . . 170 23 23 THR HB H 3.738 . . 171 23 23 THR HG2 H 0.981 . . 172 23 23 THR C C 174.306 . . 173 23 23 THR CA C 61.664 . . 174 23 23 THR CB C 70.95 . . 175 23 23 THR CG2 C 20.886 . . 176 23 23 THR N N 116.493 . . 177 24 24 VAL H H 9.48 . . 178 24 24 VAL HA H 4.94 . . 179 24 24 VAL HB H 1.33 . . 180 24 24 VAL HG1 H 0.404 . . 181 24 24 VAL HG2 H 0.172 . . 182 24 24 VAL C C 173.425 . . 183 24 24 VAL CA C 61.001 . . 184 24 24 VAL CB C 32.714 . . 185 24 24 VAL CG1 C 20.246 . . 186 24 24 VAL CG2 C 19.706 . . 187 24 24 VAL N N 133.019 . . 188 25 25 LYS H H 8.831 . . 189 25 25 LYS HA H 5.03 . . 190 25 25 LYS HB2 H 1.779 . . 191 25 25 LYS HB3 H 1.372 . . 192 25 25 LYS HG2 H 1.083 . . 193 25 25 LYS HG3 H 0.887 . . 194 25 25 LYS HD2 H 1.27 . . 195 25 25 LYS HD3 H 1.101 . . 196 25 25 LYS HE2 H 2.747 . . 197 25 25 LYS C C 174.984 . . 198 25 25 LYS CA C 54.239 . . 199 25 25 LYS CB C 36.336 . . 200 25 25 LYS CG C 25.54 . . 201 25 25 LYS CD C 29.7 . . 202 25 25 LYS CE C 42.32 . . 203 25 25 LYS N N 126.857 . . 204 26 26 ASN H H 8.63 . . 205 26 26 ASN HA H 4.941 . . 206 26 26 ASN HB2 H 3.636 . . 207 26 26 ASN HB3 H 2.37 . . 208 26 26 ASN C C 176.098 . . 209 26 26 ASN CA C 52.348 . . 210 26 26 ASN CB C 38.321 . . 211 26 26 ASN N N 122.151 . . 212 27 27 THR H H 8.199 . . 213 27 27 THR HA H 4.539 . . 214 27 27 THR HB H 4.401 . . 215 27 27 THR HG2 H 1.069 . . 216 27 27 THR C C 175.043 . . 217 27 27 THR CA C 60.954 . . 218 27 27 THR CB C 68.388 . . 219 27 27 THR CG2 C 22.424 . . 220 27 27 THR N N 117.591 . . 221 28 28 GLY H H 8.491 . . 222 28 28 GLY HA2 H 4.687 . . 223 28 28 GLY HA3 H 4.331 . . 224 28 28 GLY C C 174.171 . . 225 28 28 GLY CA C 44.463 . . 226 28 28 GLY N N 113.083 . . 227 29 29 THR H H 8.392 . . 228 29 29 THR HA H 4.515 . . 229 29 29 THR HB H 4.265 . . 230 29 29 THR HG2 H 1.238 . . 231 29 29 THR C C 174.982 . . 232 29 29 THR CA C 61.524 . . 233 29 29 THR CB C 69.605 . . 234 29 29 THR CG2 C 21.718 . . 235 29 29 THR N N 105.463 . . 236 30 30 THR H H 7.695 . . 237 30 30 THR HA H 4.73 . . 238 30 30 THR HB H 4.285 . . 239 30 30 THR HG2 H 1.176 . . 240 30 30 THR C C 174.576 . . 241 30 30 THR CA C 59.283 . . 242 30 30 THR CB C 71.11 . . 243 30 30 THR CG2 C 21.672 . . 244 30 30 THR N N 113.005 . . 245 31 31 SER H H 8.921 . . 246 31 31 SER HA H 4.393 . . 247 31 31 SER HB2 H 4.044 . . 248 31 31 SER HB3 H 3.757 . . 249 31 31 SER C C 174 . . 250 31 31 SER CA C 59.64 . . 251 31 31 SER CB C 63.48 . . 252 31 31 SER N N 118.5 . . 253 32 32 LEU H H 8.444 . . 254 32 32 LEU HA H 4.799 . . 255 32 32 LEU HB2 H 1.858 . . 256 32 32 LEU HB3 H 0.934 . . 257 32 32 LEU HG H 1.877 . . 258 32 32 LEU HD1 H 0.94 . . 259 32 32 LEU HD2 H 0.928 . . 260 32 32 LEU C C 176.961 . . 261 32 32 LEU CA C 54.311 . . 262 32 32 LEU CB C 44.366 . . 263 32 32 LEU CG C 27.6 . . 264 32 32 LEU CD1 C 24.998 . . 265 32 32 LEU CD2 C 24.183 . . 266 32 32 LEU N N 125.567 . . 267 33 33 SER H H 8.997 . . 268 33 33 SER HA H 4.586 . . 269 33 33 SER HB2 H 3.81 . . 270 33 33 SER HB3 H 3.81 . . 271 33 33 SER C C 173.5 . . 272 33 33 SER CA C 58.79 . . 273 33 33 SER CB C 64.77 . . 274 33 33 SER N N 115.2 . . 275 34 34 SER H H 7.638 . . 276 34 34 SER HA H 4.126 . . 277 34 34 SER HB2 H 3.82 . . 278 34 34 SER HB3 H 3.82 . . 279 34 34 SER C C 171.992 . . 280 34 34 SER CA C 57.979 . . 281 34 34 SER CB C 64.932 . . 282 34 34 SER N N 115.024 . . 283 35 35 TRP H H 8.188 . . 284 35 35 TRP HA H 5.441 . . 285 35 35 TRP HB2 H 3.272 . . 286 35 35 TRP HB3 H 3.035 . . 287 35 35 TRP C C 174.948 . . 288 35 35 TRP CA C 55.75 . . 289 35 35 TRP CB C 31.208 . . 290 35 35 TRP N N 115.444 . . 291 36 36 THR H H 8.088 . . 292 36 36 THR HA H 5.281 . . 293 36 36 THR HB H 4.01 . . 294 36 36 THR HG2 H 1.06 . . 295 36 36 THR C C 174.054 . . 296 36 36 THR CA C 61.319 . . 297 36 36 THR CB C 72.16 . . 298 36 36 THR CG2 C 21.885 . . 299 36 36 THR N N 116.125 . . 300 37 37 VAL H H 9.801 . . 301 37 37 VAL HA H 4.96 . . 302 37 37 VAL HB H 1.742 . . 303 37 37 VAL HG1 H -0.017 . . 304 37 37 VAL HG2 H 0.756 . . 305 37 37 VAL C C 173.996 . . 306 37 37 VAL CA C 61.03 . . 307 37 37 VAL CB C 34.759 . . 308 37 37 VAL CG1 C 20.375 . . 309 37 37 VAL CG2 C 22.631 . . 310 37 37 VAL N N 129.811 . . 311 38 38 GLU H H 9.472 . . 312 38 38 GLU HA H 5.539 . . 313 38 38 GLU HB2 H 1.924 . . 314 38 38 GLU HB3 H 1.924 . . 315 38 38 GLU HG2 H 2.523 . . 316 38 38 GLU HG3 H 2.523 . . 317 38 38 GLU C C 174.608 . . 318 38 38 GLU CA C 53.35 . . 319 38 38 GLU CB C 35.422 . . 320 38 38 GLU CG C 37.678 . . 321 38 38 GLU N N 125.47 . . 322 39 39 TRP H H 8.484 . . 323 39 39 TRP HA H 4.881 . . 324 39 39 TRP HB2 H 3.401 . . 325 39 39 TRP HB3 H 3.058 . . 326 39 39 TRP C C 171.833 . . 327 39 39 TRP CA C 57.584 . . 328 39 39 TRP CB C 30.502 . . 329 39 39 TRP N N 115.482 . . 330 40 40 ASP H H 9.196 . . 331 40 40 ASP HA H 6.001 . . 332 40 40 ASP HB2 H 2.656 . . 333 40 40 ASP HB3 H 2.656 . . 334 40 40 ASP C C 176.612 . . 335 40 40 ASP CA C 53.316 . . 336 40 40 ASP CB C 43.837 . . 337 40 40 ASP N N 117.354 . . 338 41 41 PHE H H 8.905 . . 339 41 41 PHE HA H 5.727 . . 340 41 41 PHE HB2 H 3.431 . . 341 41 41 PHE HB3 H 3.243 . . 342 41 41 PHE C C 174.003 . . 343 41 41 PHE CA C 51.655 . . 344 41 41 PHE CB C 41.595 . . 345 41 41 PHE N N 121.804 . . 346 42 42 PRO HA H 4.725 . . 347 42 42 PRO HB2 H 2.388 . . 348 42 42 PRO HB3 H 1.969 . . 349 42 42 PRO HG2 H 2.184 . . 350 42 42 PRO HG3 H 2.184 . . 351 42 42 PRO HD2 H 4.261 . . 352 42 42 PRO HD3 H 3.405 . . 353 42 42 PRO C C 175.934 . . 354 42 42 PRO CA C 61.897 . . 355 42 42 PRO CB C 31.698 . . 356 42 42 PRO CG C 27.442 . . 357 42 42 PRO CD C 49.698 . . 358 43 43 THR H H 8.187 . . 359 43 43 THR HA H 4.335 . . 360 43 43 THR HB H 3.917 . . 361 43 43 THR HG2 H 1.333 . . 362 43 43 THR C C 176.95 . . 363 43 43 THR CA C 64.557 . . 364 43 43 THR CB C 69.02 . . 365 43 43 THR CG2 C 21.871 . . 366 43 43 THR N N 116.747 . . 367 44 44 GLY H H 9.516 . . 368 44 44 GLY HA2 H 4.48 . . 369 44 44 GLY HA3 H 3.678 . . 370 44 44 GLY C C 174.557 . . 371 44 44 GLY CA C 44.919 . . 372 44 44 GLY N N 117.386 . . 373 45 45 THR H H 8.238 . . 374 45 45 THR HA H 5.487 . . 375 45 45 THR HB H 3.679 . . 376 45 45 THR HG2 H -0.036 . . 377 45 45 THR C C 172.223 . . 378 45 45 THR CA C 61.796 . . 379 45 45 THR CB C 69.89 . . 380 45 45 THR CG2 C 18.09 . . 381 45 45 THR N N 120.454 . . 382 46 46 LYS H H 8.573 . . 383 46 46 LYS HA H 4.664 . . 384 46 46 LYS HB2 H 1.827 . . 385 46 46 LYS HB3 H 1.827 . . 386 46 46 LYS HG2 H 1.089 . . 387 46 46 LYS HD2 H 1.475 . . 388 46 46 LYS HE2 H 2.034 . . 389 46 46 LYS C C 174.381 . . 390 46 46 LYS CA C 54.394 . . 391 46 46 LYS CB C 36.453 . . 392 46 46 LYS N N 120.53 . . 393 47 47 VAL H H 5.33 . . 394 47 47 VAL HA H 4.097 . . 395 47 47 VAL HB H 1.536 . . 396 47 47 VAL HG1 H 0.894 . . 397 47 47 VAL HG2 H -0.086 . . 398 47 47 VAL C C 176.177 . . 399 47 47 VAL CA C 62.583 . . 400 47 47 VAL CB C 32.422 . . 401 47 47 VAL CG1 C 21.781 . . 402 47 47 VAL CG2 C 21.781 . . 403 47 47 VAL N N 118.96 . . 404 48 48 THR H H 9.614 . . 405 48 48 THR HA H 4.555 . . 406 48 48 THR HB H 4.298 . . 407 48 48 THR HG2 H 1.178 . . 408 48 48 THR C C 175.129 . . 409 48 48 THR CA C 62.779 . . 410 48 48 THR CB C 68.9 . . 411 48 48 THR CG2 C 22.415 . . 412 48 48 THR N N 120.045 . . 413 49 49 SER H H 7.802 . . 414 49 49 SER HA H 4.764 . . 415 49 49 SER HB2 H 4.183 . . 416 49 49 SER HB3 H 4.183 . . 417 49 49 SER C C 171.905 . . 418 49 49 SER CA C 58.672 . . 419 49 49 SER CB C 64.98 . . 420 49 49 SER N N 115.754 . . 421 50 50 ALA H H 8.834 . . 422 50 50 ALA HA H 5.086 . . 423 50 50 ALA HB H 1.524 . . 424 50 50 ALA C C 175.789 . . 425 50 50 ALA CA C 51.923 . . 426 50 50 ALA CB C 24.133 . . 427 50 50 ALA N N 123.254 . . 428 51 51 TRP H H 8.561 . . 429 51 51 TRP HA H 5.33 . . 430 51 51 TRP HB2 H 3.652 . . 431 51 51 TRP HB3 H 3.344 . . 432 51 51 TRP C C 173.375 . . 433 51 51 TRP CA C 56.346 . . 434 51 51 TRP CB C 30.77 . . 435 51 51 TRP N N 119 . . 436 52 52 ASP H H 9.146 . . 437 52 52 ASP HA H 4.33 . . 438 52 52 ASP HB2 H 3.621 . . 439 52 52 ASP HB3 H 3.336 . . 440 52 52 ASP C C 171.973 . . 441 52 52 ASP CA C 56.632 . . 442 52 52 ASP CB C 38.858 . . 443 52 52 ASP N N 114.462 . . 444 53 53 ALA H H 7.56 . . 445 53 53 ALA HA H 4.415 . . 446 53 53 ALA HB H 0.558 . . 447 53 53 ALA C C 176.744 . . 448 53 53 ALA CA C 51.551 . . 449 53 53 ALA CB C 22.566 . . 450 53 53 ALA N N 112.833 . . 451 54 54 THR H H 8.73 . . 452 54 54 THR HA H 4.451 . . 453 54 54 THR HB H 3.747 . . 454 54 54 THR HG2 H 1.101 . . 455 54 54 THR C C 174.602 . . 456 54 54 THR CA C 61.687 . . 457 54 54 THR CB C 68.93 . . 458 54 54 THR CG2 C 22.051 . . 459 54 54 THR N N 117.404 . . 460 55 55 VAL H H 9.006 . . 461 55 55 VAL HA H 5.374 . . 462 55 55 VAL HB H 2.014 . . 463 55 55 VAL HG1 H 1.053 . . 464 55 55 VAL HG2 H 0.785 . . 465 55 55 VAL C C 175.318 . . 466 55 55 VAL CA C 61.167 . . 467 55 55 VAL CB C 33.376 . . 468 55 55 VAL CG1 C 22.432 . . 469 55 55 VAL CG2 C 22.026 . . 470 55 55 VAL N N 129.672 . . 471 56 56 THR H H 9.08 . . 472 56 56 THR HA H 4.736 . . 473 56 56 THR HB H 4.149 . . 474 56 56 THR HG2 H 1.047 . . 475 56 56 THR C C 171.53 . . 476 56 56 THR CA C 59.664 . . 477 56 56 THR CB C 72.11 . . 478 56 56 THR CG2 C 21.593 . . 479 56 56 THR N N 119.401 . . 480 57 57 ASN H H 7.867 . . 481 57 57 ASN HA H 4.762 . . 482 57 57 ASN HB2 H 0.918 . . 483 57 57 ASN HB3 H 0.918 . . 484 57 57 ASN C C 173.596 . . 485 57 57 ASN CA C 51.803 . . 486 57 57 ASN CB C 40.079 . . 487 57 57 ASN N N 114.893 . . 488 58 58 SER H H 7.977 . . 489 58 58 SER HA H 4.33 . . 490 58 58 SER HB2 H 3.632 . . 491 58 58 SER HB3 H 3.632 . . 492 58 58 SER C C 175.574 . . 493 58 58 SER CA C 56.646 . . 494 58 58 SER CB C 63.325 . . 495 58 58 SER N N 116.353 . . 496 59 59 GLY H H 9.089 . . 497 59 59 GLY HA2 H 3.892 . . 498 59 59 GLY HA3 H 3.628 . . 499 59 59 GLY C C 174.749 . . 500 59 59 GLY CA C 47.363 . . 501 59 59 GLY N N 119.17 . . 502 60 60 ASP H H 8.902 . . 503 60 60 ASP HA H 5.105 . . 504 60 60 ASP HB2 H 4.159 . . 505 60 60 ASP HB3 H 2.47 . . 506 60 60 ASP C C 172.816 . . 507 60 60 ASP CA C 55.274 . . 508 60 60 ASP CB C 41.496 . . 509 60 60 ASP N N 128.188 . . 510 61 61 HIS H H 7.855 . . 511 61 61 HIS HA H 5.275 . . 512 61 61 HIS HB2 H 3.348 . . 513 61 61 HIS HB3 H 2.923 . . 514 61 61 HIS C C 174.152 . . 515 61 61 HIS CA C 55.25 . . 516 61 61 HIS CB C 29.959 . . 517 61 61 HIS N N 117.754 . . 518 62 62 TRP H H 8.99 . . 519 62 62 TRP HA H 4.028 . . 520 62 62 TRP HB2 H 1.355 . . 521 62 62 TRP HB3 H 0.257 . . 522 62 62 TRP C C 172.988 . . 523 62 62 TRP CA C 56.751 . . 524 62 62 TRP CB C 29.457 . . 525 62 62 TRP N N 132.976 . . 526 63 63 THR H H 8.345 . . 527 63 63 THR HA H 4.414 . . 528 63 63 THR HB H 3.576 . . 529 63 63 THR HG2 H 0.888 . . 530 63 63 THR C C 172.118 . . 531 63 63 THR CA C 61.807 . . 532 63 63 THR CB C 71.12 . . 533 63 63 THR CG2 C 21.81 . . 534 63 63 THR N N 115.481 . . 535 64 64 ALA H H 9.791 . . 536 64 64 ALA HA H 5.338 . . 537 64 64 ALA HB H 1.212 . . 538 64 64 ALA C C 174.793 . . 539 64 64 ALA CA C 49.56 . . 540 64 64 ALA CB C 25.123 . . 541 64 64 ALA N N 129.525 . . 542 65 65 LYS H H 8.225 . . 543 65 65 LYS HA H 4.859 . . 544 65 65 LYS HB2 H 1.688 . . 545 65 65 LYS HB3 H 1.275 . . 546 65 65 LYS HG2 H 1.246 . . 547 65 65 LYS HG3 H 1.246 . . 548 65 65 LYS HD2 H 1.454 . . 549 65 65 LYS HD3 H 1.454 . . 550 65 65 LYS HE2 H 2.75 . . 551 65 65 LYS C C 174.865 . . 552 65 65 LYS CA C 53.933 . . 553 65 65 LYS CB C 36.669 . . 554 65 65 LYS CG C 25.404 . . 555 65 65 LYS CD C 29.247 . . 556 65 65 LYS CE C 42.02 . . 557 65 65 LYS N N 120.768 . . 558 66 66 ASN H H 6.328 . . 559 66 66 ASN HA H 3.197 . . 560 66 66 ASN HB2 H 2.214 . . 561 66 66 ASN HB3 H 2.214 . . 562 66 66 ASN C C 175.061 . . 563 66 66 ASN CA C 55.039 . . 564 66 66 ASN CB C 38.757 . . 565 66 66 ASN N N 114.996 . . 566 67 67 VAL H H 7.896 . . 567 67 67 VAL HA H 4.296 . . 568 67 67 VAL HB H 1.886 . . 569 67 67 VAL HG1 H 0.618 . . 570 67 67 VAL HG2 H -0.073 . . 571 67 67 VAL C C 178.443 . . 572 67 67 VAL CA C 59.803 . . 573 67 67 VAL CB C 31.78 . . 574 67 67 VAL CG1 C 21.831 . . 575 67 67 VAL CG2 C 18.01 . . 576 67 67 VAL N N 112.911 . . 577 68 68 GLY H H 8.49 . . 578 68 68 GLY HA2 H 3.93 . . 579 68 68 GLY HA3 H 3.721 . . 580 68 68 GLY C C 175.829 . . 581 68 68 GLY CA C 47.947 . . 582 68 68 GLY N N 106.093 . . 583 69 69 TRP H H 6.889 . . 584 69 69 TRP HA H 5.022 . . 585 69 69 TRP HB2 H 3.766 . . 586 69 69 TRP HB3 H 3.212 . . 587 69 69 TRP C C 176.929 . . 588 69 69 TRP CA C 56.03 . . 589 69 69 TRP CB C 29.126 . . 590 69 69 TRP N N 112.414 . . 591 70 70 ASN H H 6.962 . . 592 70 70 ASN HA H 5.129 . . 593 70 70 ASN HB2 H 3.251 . . 594 70 70 ASN HB3 H 1.77 . . 595 70 70 ASN C C 176.099 . . 596 70 70 ASN CA C 51.788 . . 597 70 70 ASN CB C 38.225 . . 598 70 70 ASN N N 119.236 . . 599 71 71 GLY H H 8.058 . . 600 71 71 GLY HA2 H 3.55 . . 601 71 71 GLY HA3 H 3.55 . . 602 71 71 GLY C C 171.65 . . 603 71 71 GLY CA C 47.271 . . 604 71 71 GLY N N 106.581 . . 605 72 72 THR H H 7.344 . . 606 72 72 THR HA H 4.847 . . 607 72 72 THR HB H 4.097 . . 608 72 72 THR HG2 H 1.181 . . 609 72 72 THR C C 175.105 . . 610 72 72 THR CA C 61.82 . . 611 72 72 THR CB C 69.11 . . 612 72 72 THR CG2 C 21.472 . . 613 72 72 THR N N 110.272 . . 614 73 73 LEU H H 8.604 . . 615 73 73 LEU HA H 4.783 . . 616 73 73 LEU HB2 H 1.684 . . 617 73 73 LEU HB3 H 1.498 . . 618 73 73 LEU HG H 1.496 . . 619 73 73 LEU HD1 H 0.782 . . 620 73 73 LEU HD2 H 0.753 . . 621 73 73 LEU C C 175.891 . . 622 73 73 LEU CA C 53.567 . . 623 73 73 LEU CB C 45.828 . . 624 73 73 LEU CG C 27.325 . . 625 73 73 LEU CD1 C 25.232 . . 626 73 73 LEU CD2 C 26.042 . . 627 73 73 LEU N N 128.381 . . 628 74 74 ALA H H 8.846 . . 629 74 74 ALA HA H 4.612 . . 630 74 74 ALA HB H 1.387 . . 631 74 74 ALA C C 174.45 . . 632 74 74 ALA CA C 51.19 . . 633 74 74 ALA CB C 16.864 . . 634 74 74 ALA N N 131.946 . . 635 75 75 PRO HA H 3.824 . . 636 75 75 PRO HB2 H 2.477 . . 637 75 75 PRO HB3 H 1.762 . . 638 75 75 PRO HG2 H 1.984 . . 639 75 75 PRO HG3 H 1.984 . . 640 75 75 PRO HD2 H 3.56 . . 641 75 75 PRO HD3 H 3.56 . . 642 75 75 PRO C C 177.646 . . 643 75 75 PRO CA C 65.207 . . 644 75 75 PRO CB C 31.351 . . 645 75 75 PRO CG C 27.765 . . 646 75 75 PRO CD C 50.099 . . 647 76 76 GLY H H 8.357 . . 648 76 76 GLY HA2 H 4.276 . . 649 76 76 GLY HA3 H 3.758 . . 650 76 76 GLY C C 173.592 . . 651 76 76 GLY CA C 45.801 . . 652 76 76 GLY N N 115.001 . . 653 77 77 ALA H H 8.338 . . 654 77 77 ALA HA H 4.624 . . 655 77 77 ALA HB H 1.634 . . 656 77 77 ALA C C 175.521 . . 657 77 77 ALA CA C 51.895 . . 658 77 77 ALA CB C 21.623 . . 659 77 77 ALA N N 124.375 . . 660 78 78 SER H H 8.199 . . 661 78 78 SER HA H 5.796 . . 662 78 78 SER HB2 H 3.573 . . 663 78 78 SER HB3 H 3.573 . . 664 78 78 SER C C 173.463 . . 665 78 78 SER CA C 56.788 . . 666 78 78 SER CB C 67.132 . . 667 78 78 SER N N 111.618 . . 668 79 79 VAL H H 9.118 . . 669 79 79 VAL HA H 4.686 . . 670 79 79 VAL HB H 2.211 . . 671 79 79 VAL HG1 H 0.814 . . 672 79 79 VAL HG2 H 1.198 . . 673 79 79 VAL C C 172.448 . . 674 79 79 VAL CA C 60.417 . . 675 79 79 VAL CB C 35.305 . . 676 79 79 VAL CG1 C 20.23 . . 677 79 79 VAL CG2 C 21.208 . . 678 79 79 VAL N N 120.852 . . 679 80 80 SER H H 8.434 . . 680 80 80 SER HA H 5.982 . . 681 80 80 SER HB2 H 3.691 . . 682 80 80 SER HB3 H 3.691 . . 683 80 80 SER C C 173.02 . . 684 80 80 SER CA C 56.479 . . 685 80 80 SER CB C 66.766 . . 686 80 80 SER N N 118.369 . . 687 81 81 PHE H H 8.683 . . 688 81 81 PHE HA H 5.243 . . 689 81 81 PHE HB2 H 4.085 . . 690 81 81 PHE HB3 H 2.988 . . 691 81 81 PHE C C 172.683 . . 692 81 81 PHE CA C 56.013 . . 693 81 81 PHE CB C 41.211 . . 694 81 81 PHE N N 119.473 . . 695 82 82 GLY H H 7.178 . . 696 82 82 GLY HA2 H 4.738 . . 697 82 82 GLY HA3 H 3.501 . . 698 82 82 GLY C C 170.021 . . 699 82 82 GLY CA C 44.214 . . 700 82 82 GLY N N 107.186 . . 701 83 83 PHE H H 7.731 . . 702 83 83 PHE HA H 4.549 . . 703 83 83 PHE HB2 H 3.622 . . 704 83 83 PHE HB3 H 3.172 . . 705 83 83 PHE C C 172.997 . . 706 83 83 PHE CA C 56.532 . . 707 83 83 PHE CB C 40.762 . . 708 83 83 PHE N N 111.076 . . 709 84 84 ASN H H 8.998 . . 710 84 84 ASN HA H 5.8 . . 711 84 84 ASN HB2 H 2.94 . . 712 84 84 ASN HB3 H 2.94 . . 713 84 84 ASN C C 175.365 . . 714 84 84 ASN CA C 51.752 . . 715 84 84 ASN CB C 40.873 . . 716 84 84 ASN N N 118.139 . . 717 85 85 GLY H H 9.195 . . 718 85 85 GLY HA2 H 4.948 . . 719 85 85 GLY HA3 H 2.566 . . 720 85 85 GLY C C 172.628 . . 721 85 85 GLY CA C 43.499 . . 722 85 85 GLY N N 111.112 . . 723 86 86 SER H H 8.633 . . 724 86 86 SER HA H 4.824 . . 725 86 86 SER HB2 H 3.871 . . 726 86 86 SER HB3 H 3.633 . . 727 86 86 SER C C 173.051 . . 728 86 86 SER CA C 57.01 . . 729 86 86 SER CB C 65.542 . . 730 86 86 SER N N 116.052 . . 731 87 87 GLY H H 8.327 . . 732 87 87 GLY HA2 H 4.84 . . 733 87 87 GLY HA3 H 3.795 . . 734 87 87 GLY C C 172.606 . . 735 87 87 GLY CA C 43.861 . . 736 87 87 GLY N N 113.166 . . 737 88 88 PRO HA H 4.558 . . 738 88 88 PRO HB2 H 1.964 . . 739 88 88 PRO HB3 H 1.964 . . 740 88 88 PRO HG2 H 1.648 . . 741 88 88 PRO HG3 H 1.648 . . 742 88 88 PRO HD2 H 3.395 . . 743 88 88 PRO HD3 H 3.395 . . 744 88 88 PRO C C 178.548 . . 745 88 88 PRO CA C 63.357 . . 746 88 88 PRO CB C 32.78 . . 747 88 88 PRO CG C 26.208 . . 748 88 88 PRO CD C 48.967 . . 749 89 89 GLY H H 8.186 . . 750 89 89 GLY HA2 H 4.039 . . 751 89 89 GLY HA3 H 3.375 . . 752 89 89 GLY C C 171.631 . . 753 89 89 GLY CA C 45.207 . . 754 89 89 GLY N N 109.742 . . 755 90 90 SER H H 7.96 . . 756 90 90 SER HA H 4.745 . . 757 90 90 SER HB2 H 3.752 . . 758 90 90 SER HB3 H 3.567 . . 759 90 90 SER C C 171 . . 760 90 90 SER CA C 56.2 . . 761 90 90 SER CB C 64.31 . . 762 90 90 SER N N 112.5 . . 763 91 91 PRO HA H 4.75 . . 764 91 91 PRO HB2 H 1.525 . . 765 91 91 PRO HB3 H 1.433 . . 766 91 91 PRO HG2 H 0.256 . . 767 91 91 PRO HG3 H 0.133 . . 768 91 91 PRO HD2 H 2.962 . . 769 91 91 PRO HD3 H 2.79 . . 770 91 91 PRO C C 176.336 . . 771 91 91 PRO CA C 63.005 . . 772 91 91 PRO CB C 32.474 . . 773 91 91 PRO CG C 26.178 . . 774 91 91 PRO CD C 51.074 . . 775 92 92 SER H H 9.232 . . 776 92 92 SER HA H 4.85 . . 777 92 92 SER HB2 H 3.905 . . 778 92 92 SER HB3 H 3.905 . . 779 92 92 SER C C 173.119 . . 780 92 92 SER CA C 57.13 . . 781 92 92 SER CB C 66.497 . . 782 92 92 SER N N 116.924 . . 783 93 93 ASN H H 9.042 . . 784 93 93 ASN HA H 4.414 . . 785 93 93 ASN HB2 H 3.094 . . 786 93 93 ASN HB3 H 2.931 . . 787 93 93 ASN C C 173.576 . . 788 93 93 ASN CA C 53.72 . . 789 93 93 ASN CB C 36.764 . . 790 93 93 ASN N N 116.499 . . 791 94 94 CYS H H 8.332 . . 792 94 94 CYS HA H 5.162 . . 793 94 94 CYS HB2 H 3.173 . . 794 94 94 CYS HB3 H 3.173 . . 795 94 94 CYS C C 176.211 . . 796 94 94 CYS CA C 58.31 . . 797 94 94 CYS CB C 37.276 . . 798 94 94 CYS N N 117.299 . . 799 95 95 LYS H H 9.444 . . 800 95 95 LYS HA H 5.115 . . 801 95 95 LYS HB2 H 1.618 . . 802 95 95 LYS HB3 H 1.618 . . 803 95 95 LYS HG2 H 1.328 . . 804 95 95 LYS HG3 H 1.328 . . 805 95 95 LYS HD2 H 1.478 . . 806 95 95 LYS HD3 H 1.478 . . 807 95 95 LYS HE2 H 2.861 . . 808 95 95 LYS C C 174.831 . . 809 95 95 LYS CA C 56.274 . . 810 95 95 LYS CB C 37.4 . . 811 95 95 LYS CG C 24.714 . . 812 95 95 LYS CD C 29.734 . . 813 95 95 LYS CE C 42.115 . . 814 95 95 LYS N N 130.358 . . 815 96 96 LEU H H 8.585 . . 816 96 96 LEU HA H 5.404 . . 817 96 96 LEU HB2 H 1.619 . . 818 96 96 LEU HB3 H 1.408 . . 819 96 96 LEU HG H 1.346 . . 820 96 96 LEU HD1 H 0.874 . . 821 96 96 LEU HD2 H 0.779 . . 822 96 96 LEU C C 176.292 . . 823 96 96 LEU CA C 52.798 . . 824 96 96 LEU CB C 43.992 . . 825 96 96 LEU CG C 26.907 . . 826 96 96 LEU CD1 C 24.015 . . 827 96 96 LEU CD2 C 26.93 . . 828 96 96 LEU N N 124.108 . . 829 97 97 ASN H H 9.831 . . 830 97 97 ASN HA H 4.515 . . 831 97 97 ASN HB2 H 3.066 . . 832 97 97 ASN HB3 H 3.066 . . 833 97 97 ASN C C 175.908 . . 834 97 97 ASN CA C 54.35 . . 835 97 97 ASN CB C 36.405 . . 836 97 97 ASN N N 129.441 . . 837 98 98 GLY H H 9.151 . . 838 98 98 GLY HA2 H 4.251 . . 839 98 98 GLY HA3 H 3.67 . . 840 98 98 GLY C C 173.992 . . 841 98 98 GLY CA C 45.649 . . 842 98 98 GLY N N 103.707 . . 843 99 99 GLY H H 8.008 . . 844 99 99 GLY HA2 H 4.745 . . 845 99 99 GLY HA3 H 3.858 . . 846 99 99 GLY C C 173.296 . . 847 99 99 GLY CA C 43.487 . . 848 99 99 GLY N N 110.326 . . 849 100 100 SER H H 8.591 . . 850 100 100 SER HA H 4.568 . . 851 100 100 SER HB2 H 4.184 . . 852 100 100 SER HB3 H 4.002 . . 853 100 100 SER C C 176.972 . . 854 100 100 SER CA C 58.872 . . 855 100 100 SER CB C 64.242 . . 856 100 100 SER N N 114.442 . . 857 101 101 CYS H H 9.583 . . 858 101 101 CYS HA H 4.505 . . 859 101 101 CYS HB2 H 4.223 . . 860 101 101 CYS HB3 H 3.384 . . 861 101 101 CYS C C 174.178 . . 862 101 101 CYS CA C 56.523 . . 863 101 101 CYS CB C 40.05 . . 864 101 101 CYS N N 121.551 . . 865 102 102 ASP H H 8.262 . . 866 102 102 ASP HA H 4.832 . . 867 102 102 ASP HB2 H 2.937 . . 868 102 102 ASP HB3 H 2.771 . . 869 102 102 ASP C C 176.861 . . 870 102 102 ASP CA C 53.71 . . 871 102 102 ASP CB C 41.753 . . 872 102 102 ASP N N 116.437 . . 873 103 103 GLY H H 8.315 . . 874 103 103 GLY HA2 H 4.026 . . 875 103 103 GLY HA3 H 4.026 . . 876 103 103 GLY C C 174.702 . . 877 103 103 GLY CA C 46.04 . . 878 103 103 GLY N N 109.035 . . 879 104 104 THR H H 7.958 . . 880 104 104 THR HA H 4.443 . . 881 104 104 THR HB H 4.195 . . 882 104 104 THR HG2 H 1.225 . . 883 104 104 THR C C 174.3 . . 884 104 104 THR CA C 62.004 . . 885 104 104 THR CB C 70.35 . . 886 104 104 THR CG2 C 21.532 . . 887 104 104 THR N N 112.682 . . 888 105 105 SER H H 8.133 . . 889 105 105 SER HA H 4.347 . . 890 105 105 SER HB2 H 3.929 . . 891 105 105 SER HB3 H 3.929 . . 892 105 105 SER C C 178.557 . . 893 105 105 SER CA C 60.248 . . 894 105 105 SER CB C 65.983 . . 895 105 105 SER N N 122.96 . . stop_ save_