data_6785 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments for the Fv fragment of the catalytic antibody 6D9 complexed with a transition state analogue ; _BMRB_accession_number 6785 _BMRB_flat_file_name bmr6785.str _Entry_type original _Submission_date 2005-08-20 _Accession_date 2005-08-22 _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 Sakakura Masayoshi . . 2 Takahashi Hideo . . 3 Terasawa Hiroaki . . 4 Takeuchi Kou . . 5 Fujii Ikuo . . 6 Shimada Ichio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 216 "13C chemical shifts" 639 "15N chemical shifts" 214 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-20 original author . stop_ _Original_release_date 2005-12-20 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone Resonance Assignments for the Fv Fragment of Catalytic Antibody 6D9 Complexed with a Transition State Analogue ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16341758 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakakura Masayoshi . . 2 Takahashi Hideo . . 3 Terasawa Hiroaki . . 4 Takeuchi Kou . . 5 Fujii Ikuo . . 6 Shimada Ichio . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 282 _Page_last 282 _Year 2005 _Details . loop_ _Keyword 'catalytic antibody' 'Fv fragment' 'heteronuclear NMR' 'resonance assignments' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citations_2 _Saveframe_category citation _Citation_full . _Citation_title ; A structural basis for transition-state stabilization in antibody-catalyzed hydrolysis: crystal structures of an abzyme at 1. 8 A resolution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9698565 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kristensen Ole . . 2 Vassylyev Dmitry G. . 3 Tanaka Fujie . . 4 Morikawa Kosuke . . 5 Fujii Ikuo . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 281 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 501 _Page_last 511 _Year 1998 _Details . loop_ _Keyword 'catalytic antibody' Fab 'transition-state stabilization' 'X-ray crystallography' stop_ save_ save_citations_3 _Saveframe_category citation _Citation_full . _Citation_title ; Practical introduction to theory and implementation of multinuclear, multidimensional nuclear magnetic resonance experiments ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7830587 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edison Arthur S. . 2 Abildgaard Frits . . 3 Westler William M. . 4 Mooberry Ed S. . 5 Markley John L. . stop_ _Journal_abbreviation 'Methods in Enzymology' _Journal_name_full . _Journal_volume 239 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 3 _Page_last 79 _Year 1994 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fv frangment of 6D9' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'variable light chain' $VL 'variable heavy chain' $VH TSA $TSA stop_ _System_molecular_weight 28000 _System_physical_state native _System_oligomer_state 'protein-drug complex' _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'variable light chain' 2 'variable heavy chain' 2 TSA stop_ loop_ _Biological_function 'esterolytic antibody' stop_ _Database_query_date . _Details ; Hetero dimeric Fv fragment of catalytic antibody 6D9 complexed with a transition state analogue ; save_ ######################## # Monomeric polymers # ######################## save_VL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'variable light chain' _Molecular_mass 12500 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MELVMTQTPLSLPVSLGDQA SISCRSSQTIVHSNGDTYLD WFLQKPGQSPKLLIYKVSNR FSGVPDRFSGSGSGTDFTLK ISRVEAEDLGVYYCFQGSHV PPTFGGGTKLEIKRA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LEU 4 VAL 5 MET 6 THR 7 GLN 8 THR 9 PRO 10 LEU 11 SER 12 LEU 13 PRO 14 VAL 15 SER 16 LEU 17 GLY 18 ASP 19 GLN 20 ALA 21 SER 22 ILE 23 SER 24 CYS 25 ARG 26 SER 27 SER 28 GLN 29 THR 30 ILE 31 VAL 32 HIS 33 SER 34 ASN 35 GLY 36 ASP 37 THR 38 TYR 39 LEU 40 ASP 41 TRP 42 PHE 43 LEU 44 GLN 45 LYS 46 PRO 47 GLY 48 GLN 49 SER 50 PRO 51 LYS 52 LEU 53 LEU 54 ILE 55 TYR 56 LYS 57 VAL 58 SER 59 ASN 60 ARG 61 PHE 62 SER 63 GLY 64 VAL 65 PRO 66 ASP 67 ARG 68 PHE 69 SER 70 GLY 71 SER 72 GLY 73 SER 74 GLY 75 THR 76 ASP 77 PHE 78 THR 79 LEU 80 LYS 81 ILE 82 SER 83 ARG 84 VAL 85 GLU 86 ALA 87 GLU 88 ASP 89 LEU 90 GLY 91 VAL 92 TYR 93 TYR 94 CYS 95 PHE 96 GLN 97 GLY 98 SER 99 HIS 100 VAL 101 PRO 102 PRO 103 THR 104 PHE 105 GLY 106 GLY 107 GLY 108 THR 109 LYS 110 LEU 111 GLU 112 ILE 113 LYS 114 ARG 115 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-21 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 2DQT "High Resolution Crystal Structure Of The Complex Of The Hydrolytic Antibody Fab 6d9 And A Transition-State Analog" 91.79 224 97.56 100.00 1.40e-81 PDB 2DQU "Crystal Form Ii: High Resolution Crystal Structure Of The Complex Of The Hydrolytic Antibody Fab 6d9 And A Transition-State Ana" 91.79 224 97.56 100.00 1.40e-81 PDB 2DTM "Thermodynamic And Structural Analyses Of Hydrolytic Mechanism By Catalytic Antibodies" 91.79 224 97.56 100.00 1.40e-81 stop_ save_ save_VH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'variable heavy chain' _Molecular_mass 14900 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 134 _Mol_residue_sequence ; MQVQLLESGGGLVKPGGSLK LSCAASGFTFSNYAMSWVRQ TPEKRLEWVVSISSGGSIYY LDSVKGRFTVSRDNARNILY LQMTSLRSEDTAMYFCARVS HYDGSRDWYFDVWGAGTSVT VSSAAALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 VAL 4 GLN 5 LEU 6 LEU 7 GLU 8 SER 9 GLY 10 GLY 11 GLY 12 LEU 13 VAL 14 LYS 15 PRO 16 GLY 17 GLY 18 SER 19 LEU 20 LYS 21 LEU 22 SER 23 CYS 24 ALA 25 ALA 26 SER 27 GLY 28 PHE 29 THR 30 PHE 31 SER 32 ASN 33 TYR 34 ALA 35 MET 36 SER 37 TRP 38 VAL 39 ARG 40 GLN 41 THR 42 PRO 43 GLU 44 LYS 45 ARG 46 LEU 47 GLU 48 TRP 49 VAL 50 VAL 51 SER 52 ILE 53 SER 54 SER 55 GLY 56 GLY 57 SER 58 ILE 59 TYR 60 TYR 61 LEU 62 ASP 63 SER 64 VAL 65 LYS 66 GLY 67 ARG 68 PHE 69 THR 70 VAL 71 SER 72 ARG 73 ASP 74 ASN 75 ALA 76 ARG 77 ASN 78 ILE 79 LEU 80 TYR 81 LEU 82 GLN 83 MET 84 THR 85 SER 86 LEU 87 ARG 88 SER 89 GLU 90 ASP 91 THR 92 ALA 93 MET 94 TYR 95 PHE 96 CYS 97 ALA 98 ARG 99 VAL 100 SER 101 HIS 102 TYR 103 ASP 104 GLY 105 SER 106 ARG 107 ASP 108 TRP 109 TYR 110 PHE 111 ASP 112 VAL 113 TRP 114 GLY 115 ALA 116 GLY 117 THR 118 SER 119 VAL 120 THR 121 VAL 122 SER 123 SER 124 ALA 125 ALA 126 ALA 127 LEU 128 GLU 129 HIS 130 HIS 131 HIS 132 HIS 133 HIS 134 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_TSA _Saveframe_category ligand _Mol_type non-polymer _Name_common "TSA (8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID)" _BMRB_code . _PDB_code TSA _Molecular_mass 228.199 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 19 16:19:58 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O5 O5 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C11 C11 C . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? HO5 HO5 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HO2 HO2 H . 0 . ? HO4 HO4 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C9 ? ? SING C1 C10 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING C4 O5 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING O5 HO5 ? ? SING C5 C6 ? ? SING C5 O7 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O7 C8 ? ? SING C8 C9 ? ? SING C8 C11 ? ? SING C8 H8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? DOUB C10 O1 ? ? SING C10 O2 ? ? SING O2 HO2 ? ? DOUB C11 O3 ? ? SING C11 O4 ? ? SING O4 HO4 ? ? 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 $VL Mouse 10090 Eukaryota Metazoa Mus musculus $VH Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $VL 'recombinant technology' E.Coli Escherichia coli 'BL21 codonplus (DE3)' plasmid . $VH 'recombinant technology' E.Coli Escherichia coli 'BL21 codonplus (DE3)' plasmid . 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 $VL 0.6 mM '[U-13C; U-15N]' $VH 0.6 mM . TSA 2.7 mM . 'sodium phosphate' 5 mM . 'sodium chloride' 200 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VL 0.5 mM '[U-80% 2H; U-13C; U-15N]' $VH 0.5 mM '[U-80% 2H]' TSA 1 mM . 'sodium phosphate' 5 mM . 'sodium chloride' 200 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VL 0.6 mM '[U-80% 2H]' $VH 0.6 mM '[U-80% 2H; U-13C; U-15N]' TSA 0.8 mM . 'sodium phosphate' 5 mM . 'sodium chloride' 200 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VL 0.25 mM '[U-98% 2H; U-13C; U-15N]' $VH 0.25 mM '[U-98% 2H; U-13C; U-15N]' TSA 0.3 mM . 'sodium phosphate' 5 mM . 'sodium chloride' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker 'Ninomiya 3-21-5, Tsukuba, Ibaraki 305-0051' info@bruker-biospin.jp stop_ loop_ _Task 'data collection' FT stop_ _Details . save_ save_software_2 _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker 'Ninomiya 3-21-5, Tsukuba, Ibaraki 305-0051' info@bruker-biospin.jp stop_ loop_ _Task 'data collection' FT stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller' 'University of California, San Francisco' sparky@cgl.ucsf.edu stop_ loop_ _Task 'peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX600 _Field_strength 600 _Details . save_ save_600MHz_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance600 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_TROSY-HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _Sample_label $sample_3 save_ save_TROSY-HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCOCA _Sample_label $sample_3 save_ save_TROSY-HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCACB _Sample_label . save_ save_TROSY-HNCOCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCOCACB _Sample_label . save_ save_TROSY-HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCO _Sample_label $sample_4 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_TROSY-HNCA _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_TROSY-HNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_TROSY-HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_TROSY-HNCOCACB _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCOCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_TROSY-HNCO _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 pH temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.2514495223 $citations_3 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 $citations_3 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132905212 $citations_3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label 1H15N_HSQC HNCA HNCOCA TROSY-HNCACB TROSY-HNCOCACB TROSY-HNCO stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_4 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'variable light 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 1 MET C C 171.965 0.380 1 2 1 1 MET CA C 54.782 0.450 1 3 2 2 GLU H H 8.809 0.014 1 4 2 2 GLU C C 174.99 0.380 1 5 2 2 GLU CA C 55.721 0.450 1 6 2 2 GLU CB C 29.572 0.450 1 7 2 2 GLU N N 125.322 0.470 1 8 3 3 LEU H H 8.847 0.014 1 9 3 3 LEU C C 175.722 0.380 1 10 3 3 LEU CA C 55.005 0.450 1 11 3 3 LEU CB C 40.69 0.450 1 12 3 3 LEU N N 128.264 0.470 1 13 4 4 VAL H H 8.462 0.014 1 14 4 4 VAL C C 175.73 0.380 1 15 4 4 VAL CA C 61.567 0.450 1 16 4 4 VAL CB C 33.499 0.450 1 17 4 4 VAL N N 126.729 0.470 1 18 5 5 MET H H 8.952 0.014 1 19 5 5 MET C C 175.722 0.380 1 20 5 5 MET CA C 51.818 0.450 1 21 5 5 MET CB C 30.79 0.450 1 22 5 5 MET N N 127.855 0.470 1 23 6 6 THR H H 9.631 0.014 1 24 6 6 THR C C 174.61 0.380 1 25 6 6 THR CA C 61.898 0.450 1 26 6 6 THR CB C 69.711 0.450 1 27 6 6 THR N N 121.558 0.470 1 28 7 7 GLN H H 9.598 0.014 1 29 7 7 GLN C C 175.351 0.380 1 30 7 7 GLN CA C 54.296 0.450 1 31 7 7 GLN CB C 30.298 0.450 1 32 7 7 GLN N N 130.753 0.470 1 33 8 8 THR H H 8.736 0.014 1 34 8 8 THR CA C 58.419 0.450 1 35 8 8 THR CB C 71.33 0.450 1 36 8 8 THR N N 117.522 0.470 1 37 9 9 PRO C C 174.967 0.380 1 38 9 9 PRO CA C 62.599 0.450 1 39 9 9 PRO CB C 34.228 0.450 1 40 10 10 LEU H H 8.707 0.014 1 41 10 10 LEU C C 178.492 0.380 1 42 10 10 LEU CA C 57.707 0.450 1 43 10 10 LEU CB C 41.043 0.450 1 44 10 10 LEU N N 121.103 0.470 1 45 11 11 SER H H 7.789 0.014 1 46 11 11 SER C C 172.324 0.380 1 47 11 11 SER CA C 56.449 0.450 1 48 11 11 SER CB C 64.476 0.450 1 49 11 11 SER N N 113.228 0.470 1 50 12 12 LEU H H 9.243 0.014 1 51 12 12 LEU CA C 51.381 0.450 1 52 12 12 LEU CB C 43.806 0.450 1 53 12 12 LEU N N 128.531 0.470 1 54 13 13 PRO C C 177.247 0.380 1 55 13 13 PRO CA C 60.438 0.450 1 56 13 13 PRO CB C 30.643 0.450 1 57 14 14 VAL H H 9.158 0.014 1 58 14 14 VAL C C 175.344 0.380 1 59 14 14 VAL CA C 58.914 0.450 1 60 14 14 VAL CB C 35.357 0.450 1 61 14 14 VAL N N 120.183 0.470 1 62 15 15 SER H H 8.564 0.014 1 63 15 15 SER C C 174.559 0.380 1 64 15 15 SER CA C 57.125 0.450 1 65 15 15 SER CB C 63.51 0.450 1 66 15 15 SER N N 118.839 0.470 1 67 16 16 LEU H H 8.636 0.014 1 68 16 16 LEU C C 178.742 0.380 1 69 16 16 LEU CA C 56.521 0.450 1 70 16 16 LEU CB C 38.92 0.450 1 71 16 16 LEU N N 123.305 0.470 1 72 17 17 GLY H H 9.449 0.014 1 73 17 17 GLY C C 174.242 0.380 1 74 17 17 GLY CA C 44.436 0.450 1 75 17 17 GLY N N 113.52 0.470 1 76 18 18 ASP H H 7.887 0.014 1 77 18 18 ASP C C 175.341 0.380 1 78 18 18 ASP CA C 53.951 0.450 1 79 18 18 ASP CB C 41.11 0.450 1 80 18 18 ASP N N 122.422 0.470 1 81 19 19 GLN H H 8.24 0.014 1 82 19 19 GLN C C 175.344 0.380 1 83 19 19 GLN CA C 54.381 0.450 1 84 19 19 GLN CB C 29.756 0.450 1 85 19 19 GLN N N 117.765 0.470 1 86 20 20 ALA H H 8.556 0.014 1 87 20 20 ALA C C 175.544 0.380 1 88 20 20 ALA CA C 50.582 0.450 1 89 20 20 ALA CB C 22.34 0.450 1 90 20 20 ALA N N 123.505 0.470 1 91 21 21 SER H H 7.772 0.014 1 92 21 21 SER C C 172.343 0.380 1 93 21 21 SER CA C 56.836 0.450 1 94 21 21 SER CB C 64.906 0.450 1 95 21 21 SER N N 115.903 0.470 1 96 22 22 ILE H H 9.072 0.014 1 97 22 22 ILE C C 174.603 0.380 1 98 22 22 ILE CA C 60.747 0.450 1 99 22 22 ILE CB C 40.307 0.450 1 100 22 22 ILE N N 125.343 0.470 1 101 23 23 SER H H 8.716 0.014 1 102 23 23 SER C C 173.916 0.380 1 103 23 23 SER CA C 57.537 0.450 1 104 23 23 SER CB C 65.195 0.450 1 105 23 23 SER N N 120.123 0.470 1 106 24 24 CYS H H 9.441 0.014 1 107 24 24 CYS C C 171.974 0.380 1 108 24 24 CYS CA C 55.416 0.450 1 109 24 24 CYS CB C 47.964 0.450 1 110 24 24 CYS N N 125.86 0.470 1 111 25 25 ARG H H 9.128 0.014 1 112 25 25 ARG C C 175.71 0.380 1 113 25 25 ARG CA C 53.29 0.450 1 114 25 25 ARG CB C 32.854 0.450 1 115 25 25 ARG N N 127.641 0.470 1 116 26 26 SER H H 9.463 0.014 1 117 26 26 SER C C 175.721 0.380 1 118 26 26 SER CA C 55.857 0.450 1 119 26 26 SER CB C 67.135 0.450 1 120 26 26 SER N N 120.204 0.470 1 121 27 27 SER H H 8.448 0.014 1 122 27 27 SER C C 174.205 0.380 1 123 27 27 SER CA C 59.998 0.450 1 124 27 27 SER CB C 62.762 0.450 1 125 27 27 SER N N 115.907 0.470 1 126 28 28 GLN H H 7.399 0.014 1 127 28 28 GLN C C 174.964 0.380 1 128 28 28 GLN CA C 53.249 0.450 1 129 28 28 GLN CB C 32.144 0.450 1 130 28 28 GLN N N 116.902 0.470 1 131 29 29 THR H H 8.72 0.014 1 132 29 29 THR C C 173.844 0.380 1 133 29 29 THR CA C 62.144 0.450 1 134 29 29 THR CB C 67.902 0.450 1 135 29 29 THR N N 117.383 0.470 1 136 30 30 ILE H H 8.247 0.014 1 137 30 30 ILE C C 175.761 0.380 1 138 30 30 ILE CA C 59.2 0.450 1 139 30 30 ILE CB C 36.777 0.450 1 140 30 30 ILE N N 119.878 0.470 1 141 31 31 VAL H H 7.959 0.014 1 142 31 31 VAL C C 176.479 0.380 1 143 31 31 VAL CA C 63.252 0.450 1 144 31 31 VAL CB C 30.953 0.450 1 145 31 31 VAL N N 126.045 0.470 1 146 32 32 HIS H H 9.457 0.014 1 147 32 32 HIS C C 176.835 0.380 1 148 32 32 HIS CA C 57.926 0.450 1 149 32 32 HIS CB C 31.556 0.450 1 150 32 32 HIS N N 132.369 0.470 1 151 33 33 SER H H 8.001 0.014 1 152 33 33 SER CA C 61.935 0.450 1 153 33 33 SER N N 125.653 0.470 1 154 34 34 ASN C C 177.6 0.380 1 155 34 34 ASN CA C 53.216 0.450 1 156 34 34 ASN CB C 36.72 0.450 1 157 35 35 GLY H H 8.656 0.014 1 158 35 35 GLY C C 174.599 0.380 1 159 35 35 GLY CA C 44.493 0.450 1 160 35 35 GLY N N 109.919 0.470 1 161 36 36 ASP H H 9.159 0.014 1 162 36 36 ASP C C 174.21 0.380 1 163 36 36 ASP CA C 53.526 0.450 1 164 36 36 ASP CB C 40.78 0.450 1 165 36 36 ASP N N 125.581 0.470 1 166 37 37 THR H H 8.123 0.014 1 167 37 37 THR C C 172.786 0.380 1 168 37 37 THR CA C 62.097 0.450 1 169 37 37 THR CB C 68.926 0.450 1 170 37 37 THR N N 115.547 0.470 1 171 38 38 TYR H H 6.516 0.014 1 172 38 38 TYR C C 172.677 0.380 1 173 38 38 TYR CA C 57.466 0.450 1 174 38 38 TYR CB C 32.774 0.450 1 175 38 38 TYR N N 128.66 0.470 1 176 39 39 LEU H H 6.257 0.014 1 177 39 39 LEU C C 174.599 0.380 1 178 39 39 LEU CA C 50.423 0.450 1 179 39 39 LEU CB C 41.194 0.450 1 180 39 39 LEU N N 125.305 0.470 1 181 40 40 ASP H H 9.281 0.014 1 182 40 40 ASP C C 174.608 0.380 1 183 40 40 ASP CA C 51.589 0.450 1 184 40 40 ASP CB C 44.781 0.450 1 185 40 40 ASP N N 126.245 0.470 1 186 41 41 TRP H H 9.032 0.014 1 187 41 41 TRP HE1 H 11.047 0.014 1 188 41 41 TRP C C 175.368 0.380 1 189 41 41 TRP CA C 55.652 0.450 1 190 41 41 TRP CB C 33.801 0.450 1 191 41 41 TRP N N 116.812 0.470 1 192 41 41 TRP NE1 N 133.733 0.470 1 193 42 42 PHE H H 9.683 0.014 1 194 42 42 PHE C C 174.223 0.380 1 195 42 42 PHE CA C 56.695 0.450 1 196 42 42 PHE CB C 44.07 0.450 1 197 42 42 PHE N N 118.817 0.470 1 198 43 43 LEU H H 8.892 0.014 1 199 43 43 LEU C C 175.344 0.380 1 200 43 43 LEU CA C 52.83 0.450 1 201 43 43 LEU CB C 44.382 0.450 1 202 43 43 LEU N N 122.507 0.470 1 203 44 44 GLN H H 10.055 0.014 1 204 44 44 GLN C C 174.964 0.380 1 205 44 44 GLN CA C 54.136 0.450 1 206 44 44 GLN CB C 31.072 0.450 1 207 44 44 GLN N N 130.106 0.470 1 208 45 45 LYS H H 8.751 0.014 1 209 45 45 LYS CA C 54.192 0.450 1 210 45 45 LYS CB C 30.311 0.450 1 211 45 45 LYS N N 132.539 0.470 1 212 46 46 PRO C C 178.373 0.380 1 213 46 46 PRO CA C 63.873 0.450 1 214 46 46 PRO CB C 30.746 0.450 1 215 47 47 GLY H H 8.693 0.014 1 216 47 47 GLY C C 173.851 0.380 1 217 47 47 GLY CA C 45.355 0.450 1 218 47 47 GLY N N 113.285 0.470 1 219 48 48 GLN H H 7.97 0.014 1 220 48 48 GLN C C 175.904 0.380 1 221 48 48 GLN CA C 53.413 0.450 1 222 48 48 GLN CB C 31.308 0.450 1 223 48 48 GLN N N 118.764 0.470 1 224 49 49 SER H H 8.535 0.014 1 225 49 49 SER CA C 56.288 0.450 1 226 49 49 SER CB C 61.185 0.450 1 227 49 49 SER N N 116.358 0.470 1 228 50 50 PRO C C 173.084 0.380 1 229 50 50 PRO CA C 62.315 0.450 1 230 50 50 PRO CB C 30.183 0.450 1 231 51 51 LYS H H 8.296 0.014 1 232 51 51 LYS C C 175.326 0.380 1 233 51 51 LYS CA C 54.11 0.450 1 234 51 51 LYS CB C 34.565 0.450 1 235 51 51 LYS N N 118.892 0.470 1 236 52 52 LEU H H 8.63 0.014 1 237 52 52 LEU C C 174.981 0.380 1 238 52 52 LEU CA C 55.784 0.450 1 239 52 52 LEU CB C 40.919 0.450 1 240 52 52 LEU N N 127.685 0.470 1 241 53 53 LEU H H 8.765 0.014 1 242 53 53 LEU C C 176.097 0.380 1 243 53 53 LEU CA C 53.948 0.450 1 244 53 53 LEU CB C 44.792 0.450 1 245 53 53 LEU N N 123.474 0.470 1 246 54 54 ILE H H 7.008 0.014 1 247 54 54 ILE C C 173.478 0.380 1 248 54 54 ILE CA C 56.333 0.450 1 249 54 54 ILE CB C 41.857 0.450 1 250 54 54 ILE N N 118.773 0.470 1 251 55 55 TYR H H 9.169 0.014 1 252 55 55 TYR C C 174.975 0.380 1 253 55 55 TYR CA C 53.35 0.450 1 254 55 55 TYR CB C 41.782 0.450 1 255 55 55 TYR N N 122.919 0.470 1 256 56 56 LYS H H 9.149 0.014 1 257 56 56 LYS C C 177.601 0.380 1 258 56 56 LYS CA C 57.137 0.450 1 259 56 56 LYS CB C 31.328 0.450 1 260 56 56 LYS N N 125.281 0.470 1 261 57 57 VAL H H 10.143 0.014 1 262 57 57 VAL C C 178.398 0.380 1 263 57 57 VAL CA C 69.017 0.450 1 264 57 57 VAL CB C 29.3 0.450 1 265 57 57 VAL N N 116.061 0.470 1 266 58 58 SER H H 8.576 0.014 1 267 58 58 SER C C 175.349 0.380 1 268 58 58 SER CA C 57.329 0.450 1 269 58 58 SER CB C 66.454 0.450 1 270 58 58 SER N N 109.99 0.470 1 271 59 59 ASN H H 7.993 0.014 1 272 59 59 ASN C C 172.7 0.380 1 273 59 59 ASN CA C 52.919 0.450 1 274 59 59 ASN CB C 37.724 0.450 1 275 59 59 ASN N N 123.109 0.470 1 276 60 60 ARG H H 8.929 0.014 1 277 60 60 ARG C C 176.844 0.380 1 278 60 60 ARG CA C 56.814 0.450 1 279 60 60 ARG CB C 30.142 0.450 1 280 60 60 ARG N N 125.053 0.470 1 281 61 61 PHE H H 8.337 0.014 1 282 61 61 PHE C C 173.85 0.380 1 283 61 61 PHE CA C 56.822 0.450 1 284 61 61 PHE CB C 39.196 0.450 1 285 61 61 PHE N N 127.223 0.470 1 286 62 62 SER H H 6.346 0.014 1 287 62 62 SER C C 174.969 0.380 1 288 62 62 SER CA C 59.211 0.450 1 289 62 62 SER CB C 62.546 0.450 1 290 62 62 SER N N 120.515 0.470 1 291 63 63 GLY H H 8.707 0.014 1 292 63 63 GLY C C 174.603 0.380 1 293 63 63 GLY CA C 44.888 0.450 1 294 63 63 GLY N N 114.725 0.470 1 295 64 64 VAL H H 7.895 0.014 1 296 64 64 VAL CA C 60.293 0.450 1 297 64 64 VAL CB C 32.148 0.450 1 298 64 64 VAL N N 126.012 0.470 1 299 65 65 PRO C C 176.854 0.380 1 300 65 65 PRO CA C 62.866 0.450 1 301 65 65 PRO CB C 32.918 0.450 1 302 66 66 ASP H H 8.573 0.014 1 303 66 66 ASP C C 176.094 0.380 1 304 66 66 ASP CA C 55.222 0.450 1 305 66 66 ASP CB C 39.194 0.450 1 306 66 66 ASP N N 119.148 0.470 1 307 67 67 ARG H H 6.901 0.014 1 308 67 67 ARG C C 176.092 0.380 1 309 67 67 ARG CA C 56.231 0.450 1 310 67 67 ARG CB C 29.308 0.450 1 311 67 67 ARG N N 114.585 0.470 1 312 68 68 PHE H H 7.714 0.014 1 313 68 68 PHE C C 174.97 0.380 1 314 68 68 PHE CA C 57.713 0.450 1 315 68 68 PHE CB C 40.075 0.450 1 316 68 68 PHE N N 120.174 0.470 1 317 69 69 SER H H 9.022 0.014 1 318 69 69 SER C C 172.334 0.380 1 319 69 69 SER CA C 56.97 0.450 1 320 69 69 SER CB C 65.489 0.450 1 321 69 69 SER N N 115.396 0.470 1 322 70 70 GLY H H 8.944 0.014 1 323 70 70 GLY C C 172.727 0.380 1 324 70 70 GLY CA C 43.565 0.450 1 325 70 70 GLY N N 110.844 0.470 1 326 71 71 SER H H 8.952 0.014 1 327 71 71 SER C C 173.875 0.380 1 328 71 71 SER CA C 57.06 0.450 1 329 71 71 SER CB C 65.893 0.450 1 330 71 71 SER N N 115.232 0.470 1 331 72 72 GLY H H 8.463 0.014 1 332 72 72 GLY C C 172.338 0.380 1 333 72 72 GLY CA C 45.078 0.450 1 334 72 72 GLY N N 109.879 0.470 1 335 73 73 SER H H 7.502 0.014 1 336 73 73 SER C C 174.978 0.380 1 337 73 73 SER CA C 57.575 0.450 1 338 73 73 SER CB C 64.003 0.450 1 339 73 73 SER N N 110.605 0.470 1 340 74 74 GLY H H 9.046 0.014 1 341 74 74 GLY C C 171.976 0.380 1 342 74 74 GLY CA C 48.296 0.450 1 343 74 74 GLY N N 112.112 0.470 1 344 75 75 THR H H 8.1 0.014 1 345 75 75 THR C C 173.858 0.380 1 346 75 75 THR CA C 60.305 0.450 1 347 75 75 THR CB C 70.723 0.450 1 348 75 75 THR N N 116.646 0.470 1 349 76 76 ASP H H 7.079 0.014 1 350 76 76 ASP C C 173.48 0.380 1 351 76 76 ASP CA C 53.97 0.450 1 352 76 76 ASP CB C 43.579 0.450 1 353 76 76 ASP N N 122.625 0.470 1 354 77 77 PHE H H 8.865 0.014 1 355 77 77 PHE C C 175.71 0.380 1 356 77 77 PHE CA C 56.969 0.450 1 357 77 77 PHE CB C 42.148 0.450 1 358 77 77 PHE N N 122.904 0.470 1 359 78 78 THR H H 8.916 0.014 1 360 78 78 THR C C 171.963 0.380 1 361 78 78 THR CA C 61.437 0.450 1 362 78 78 THR CB C 72.471 0.450 1 363 78 78 THR N N 118.612 0.470 1 364 79 79 LEU H H 8.67 0.014 1 365 79 79 LEU C C 173.834 0.380 1 366 79 79 LEU CA C 52.829 0.450 1 367 79 79 LEU CB C 40.257 0.450 1 368 79 79 LEU N N 130.389 0.470 1 369 80 80 LYS H H 8.971 0.014 1 370 80 80 LYS C C 174.982 0.380 1 371 80 80 LYS CA C 53.978 0.450 1 372 80 80 LYS CB C 34.656 0.450 1 373 80 80 LYS N N 126.643 0.470 1 374 81 81 ILE H H 8.644 0.014 1 375 81 81 ILE C C 177.23 0.380 1 376 81 81 ILE CA C 59.338 0.450 1 377 81 81 ILE CB C 38.422 0.450 1 378 81 81 ILE N N 123.877 0.470 1 379 82 82 SER H H 9.042 0.014 1 380 82 82 SER C C 174.208 0.380 1 381 82 82 SER CA C 60.392 0.450 1 382 82 82 SER CB C 62.567 0.450 1 383 82 82 SER N N 122.454 0.470 1 384 83 83 ARG H H 6.469 0.014 1 385 83 83 ARG C C 173.891 0.380 1 386 83 83 ARG CA C 55.154 0.450 1 387 83 83 ARG CB C 30.482 0.450 1 388 83 83 ARG N N 119.698 0.470 1 389 84 84 VAL H H 8.679 0.014 1 390 84 84 VAL C C 176.468 0.380 1 391 84 84 VAL CA C 63.824 0.450 1 392 84 84 VAL CB C 31.871 0.450 1 393 84 84 VAL N N 124.389 0.470 1 394 85 85 GLU H H 9.295 0.014 1 395 85 85 GLU C C 177.226 0.380 1 396 85 85 GLU CA C 53.574 0.450 1 397 85 85 GLU CB C 31.132 0.450 1 398 85 85 GLU N N 130.006 0.470 1 399 86 86 ALA H H 9.127 0.014 1 400 86 86 ALA C C 180.588 0.380 1 401 86 86 ALA CA C 55.337 0.450 1 402 86 86 ALA CB C 16.828 0.450 1 403 86 86 ALA N N 124.567 0.470 1 404 87 87 GLU H H 8.523 0.014 1 405 87 87 GLU C C 176.081 0.380 1 406 87 87 GLU CA C 57.253 0.450 1 407 87 87 GLU CB C 28.276 0.450 1 408 87 87 GLU N N 114.506 0.470 1 409 88 88 ASP H H 8.088 0.014 1 410 88 88 ASP C C 176.849 0.380 1 411 88 88 ASP CA C 53.955 0.450 1 412 88 88 ASP CB C 40.61 0.450 1 413 88 88 ASP N N 121.11 0.470 1 414 89 89 LEU H H 7.086 0.014 1 415 89 89 LEU C C 176.099 0.380 1 416 89 89 LEU CA C 55.804 0.450 1 417 89 89 LEU CB C 40.017 0.450 1 418 89 89 LEU N N 118.553 0.470 1 419 90 90 GLY H H 7.664 0.014 1 420 90 90 GLY C C 170.462 0.380 1 421 90 90 GLY CA C 44.12 0.450 1 422 90 90 GLY N N 108.612 0.470 1 423 91 91 VAL H H 8.038 0.014 1 424 91 91 VAL C C 174.219 0.380 1 425 91 91 VAL CA C 60.987 0.450 1 426 91 91 VAL CB C 32.55 0.450 1 427 91 91 VAL N N 120.745 0.470 1 428 92 92 TYR H H 9.131 0.014 1 429 92 92 TYR C C 177.604 0.380 1 430 92 92 TYR CA C 56.467 0.450 1 431 92 92 TYR CB C 41.513 0.450 1 432 92 92 TYR N N 126.933 0.470 1 433 93 93 TYR H H 9.917 0.014 1 434 93 93 TYR C C 176.11 0.380 1 435 93 93 TYR CA C 57.21 0.450 1 436 93 93 TYR CB C 42.739 0.450 1 437 93 93 TYR N N 121.975 0.470 1 438 94 94 CYS H H 7.833 0.014 1 439 94 94 CYS C C 173.438 0.380 1 440 94 94 CYS CA C 53.417 0.450 1 441 94 94 CYS CB C 44.658 0.450 1 442 94 94 CYS N N 116.956 0.470 1 443 95 95 PHE H H 8.788 0.014 1 444 95 95 PHE C C 172.234 0.380 1 445 95 95 PHE CA C 56.026 0.450 1 446 95 95 PHE CB C 42.939 0.450 1 447 95 95 PHE N N 124.21 0.470 1 448 96 96 GLN H H 8.549 0.014 1 449 96 96 GLN C C 172.718 0.380 1 450 96 96 GLN CA C 50.277 0.450 1 451 96 96 GLN CB C 28.798 0.450 1 452 96 96 GLN N N 125.453 0.470 1 453 97 97 GLY H H 8.845 0.014 1 454 97 97 GLY C C 176.098 0.380 1 455 97 97 GLY CA C 43.254 0.450 1 456 97 97 GLY N N 108.672 0.470 1 457 98 98 SER H H 7.977 0.014 1 458 98 98 SER C C 172.731 0.380 1 459 98 98 SER CA C 60.502 0.450 1 460 98 98 SER CB C 65.369 0.450 1 461 98 98 SER N N 120.212 0.470 1 462 99 99 HIS H H 8.69 0.014 1 463 99 99 HIS C C 173.48 0.380 1 464 99 99 HIS CA C 53.035 0.450 1 465 99 99 HIS CB C 31.872 0.450 1 466 99 99 HIS N N 119.095 0.470 1 467 100 100 VAL H H 8.14 0.014 1 468 100 100 VAL CA C 59.759 0.450 1 469 100 100 VAL CB C 31.396 0.450 1 470 100 100 VAL N N 121.676 0.470 1 471 102 102 PRO C C 175.732 0.380 1 472 102 102 PRO CA C 62.831 0.450 1 473 103 103 THR H H 7.612 0.014 1 474 103 103 THR C C 171.986 0.380 1 475 103 103 THR CA C 60.376 0.450 1 476 103 103 THR CB C 73.754 0.450 1 477 103 103 THR N N 113.12 0.470 1 478 104 104 PHE H H 9.454 0.014 1 479 104 104 PHE C C 179.11 0.380 1 480 104 104 PHE CA C 56.87 0.450 1 481 104 104 PHE CB C 42.022 0.450 1 482 104 104 PHE N N 121.197 0.470 1 483 105 105 GLY H H 9.281 0.014 1 484 105 105 GLY C C 174.837 0.380 1 485 105 105 GLY CA C 44.5 0.450 1 486 105 105 GLY N N 108.877 0.470 1 487 106 106 GLY H H 8.409 0.014 1 488 106 106 GLY C C 174.978 0.380 1 489 106 106 GLY CA C 46.134 0.450 1 490 106 106 GLY N N 104.863 0.470 1 491 107 107 GLY H H 7.029 0.014 1 492 107 107 GLY C C 173.086 0.380 1 493 107 107 GLY CA C 44.131 0.450 1 494 107 107 GLY N N 107.273 0.470 1 495 108 108 THR H H 8.33 0.014 1 496 108 108 THR C C 173.483 0.380 1 497 108 108 THR CA C 61.394 0.450 1 498 108 108 THR CB C 72.962 0.450 1 499 108 108 THR N N 120.171 0.470 1 500 109 109 LYS H H 8.521 0.014 1 501 109 109 LYS C C 173.522 0.380 1 502 109 109 LYS CA C 55.699 0.450 1 503 109 109 LYS CB C 32.654 0.450 1 504 109 109 LYS N N 129.382 0.470 1 505 110 110 LEU H H 9.202 0.014 1 506 110 110 LEU C C 175.335 0.380 1 507 110 110 LEU CA C 54.704 0.450 1 508 110 110 LEU CB C 43.295 0.450 1 509 110 110 LEU N N 133.316 0.470 1 510 111 111 GLU H H 8.18 0.014 1 511 111 111 GLU C C 173.479 0.380 1 512 111 111 GLU CA C 53.309 0.450 1 513 111 111 GLU CB C 32.984 0.450 1 514 111 111 GLU N N 124.999 0.470 1 515 112 112 ILE H H 8.329 0.014 1 516 112 112 ILE C C 176.854 0.380 1 517 112 112 ILE CA C 58.905 0.450 1 518 112 112 ILE CB C 37.499 0.450 1 519 112 112 ILE N N 121.798 0.470 1 520 113 113 LYS H H 8.364 0.014 1 521 113 113 LYS C C 175.724 0.380 1 522 113 113 LYS CA C 56.057 0.450 1 523 113 113 LYS CB C 32.566 0.450 1 524 113 113 LYS N N 128.736 0.470 1 525 114 114 ARG H H 8.578 0.014 1 526 114 114 ARG C C 174.964 0.380 1 527 114 114 ARG CA C 55.6 0.450 1 528 114 114 ARG CB C 30.087 0.450 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label 1H15N_HSQC TROSY-HNCA TROSY-HNCOCA TROSY-HNCACB TROSY-HNCOCACB TROSY-HNCO stop_ loop_ _Sample_label $sample_3 $sample_4 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'variable heavy 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 2 2 GLN C C 175.309 0.380 1 2 2 2 GLN CA C 55.6 0.460 1 3 2 2 GLN CB C 29.277 0.460 1 4 3 3 VAL H H 8.339 0.015 1 5 3 3 VAL C C 175.719 0.380 1 6 3 3 VAL CA C 62.013 0.460 1 7 3 3 VAL CB C 31.695 0.460 1 8 3 3 VAL N N 123.379 0.440 1 9 4 4 GLN H H 8.475 0.015 1 10 4 4 GLN C C 173.098 0.380 1 11 4 4 GLN CA C 55.051 0.460 1 12 4 4 GLN CB C 32.841 0.460 1 13 4 4 GLN N N 124.738 0.440 1 14 5 5 LEU H H 8.394 0.015 1 15 5 5 LEU CA C 53.282 0.460 1 16 5 5 LEU CB C 43.231 0.460 1 17 5 5 LEU N N 123.398 0.440 1 18 7 7 GLU C C 176.86 0.380 1 19 7 7 GLU CA C 56.449 0.460 1 20 8 8 SER H H 9.305 0.015 1 21 8 8 SER C C 173.469 0.380 1 22 8 8 SER CA C 57.679 0.460 1 23 8 8 SER CB C 65.44 0.460 1 24 8 8 SER N N 115.109 0.440 1 25 9 9 GLY H H 8.597 0.015 1 26 9 9 GLY C C 174.617 0.380 1 27 9 9 GLY CA C 44.68 0.460 1 28 9 9 GLY N N 108.059 0.440 1 29 10 10 GLY H H 7.666 0.015 1 30 10 10 GLY C C 173.094 0.380 1 31 10 10 GLY CA C 45.031 0.460 1 32 10 10 GLY N N 106.421 0.440 1 33 11 11 GLY H H 7.502 0.015 1 34 11 11 GLY C C 170.866 0.380 1 35 11 11 GLY CA C 44.798 0.460 1 36 11 11 GLY N N 107.729 0.440 1 37 12 12 LEU H H 8.179 0.015 1 38 12 12 LEU C C 176.488 0.380 1 39 12 12 LEU CA C 54.055 0.460 1 40 12 12 LEU CB C 42.64 0.460 1 41 12 12 LEU N N 123.924 0.440 1 42 13 13 VAL H H 8.996 0.015 1 43 13 13 VAL C C 173.089 0.380 1 44 13 13 VAL CA C 59.127 0.460 1 45 13 13 VAL CB C 34.896 0.460 1 46 13 13 VAL N N 124.342 0.440 1 47 14 14 LYS H H 8.091 0.015 1 48 14 14 LYS CA C 54.138 0.460 1 49 14 14 LYS CB C 31.145 0.460 1 50 14 14 LYS N N 123.52 0.440 1 51 15 15 PRO C C 177.982 0.380 1 52 15 15 PRO CA C 63.403 0.460 1 53 15 15 PRO CB C 30.37 0.460 1 54 16 16 GLY H H 9.871 0.015 1 55 16 16 GLY C C 175.346 0.380 1 56 16 16 GLY CA C 44.638 0.460 1 57 16 16 GLY N N 114.708 0.440 1 58 17 17 GLY H H 8.487 0.015 1 59 17 17 GLY C C 170.843 0.380 1 60 17 17 GLY CA C 44.47 0.460 1 61 17 17 GLY N N 109.884 0.440 1 62 18 18 SER H H 7.93 0.015 1 63 18 18 SER C C 172.725 0.380 1 64 18 18 SER CA C 56.221 0.460 1 65 18 18 SER CB C 66.851 0.460 1 66 18 18 SER N N 110.339 0.440 1 67 19 19 LEU H H 8.344 0.015 1 68 19 19 LEU C C 173.844 0.380 1 69 19 19 LEU CA C 54.708 0.460 1 70 19 19 LEU CB C 46.93 0.460 1 71 19 19 LEU N N 121.725 0.440 1 72 20 20 LYS H H 8.303 0.015 1 73 20 20 LYS C C 175.351 0.380 1 74 20 20 LYS CA C 54.746 0.460 1 75 20 20 LYS CB C 33.699 0.460 1 76 20 20 LYS N N 124.325 0.440 1 77 21 21 LEU H H 8.796 0.015 1 78 21 21 LEU C C 176.854 0.380 1 79 21 21 LEU CA C 53.005 0.460 1 80 21 21 LEU CB C 42.738 0.460 1 81 21 21 LEU N N 127.019 0.440 1 82 22 22 SER H H 8.849 0.015 1 83 22 22 SER C C 173.382 0.380 1 84 22 22 SER CA C 56.842 0.460 1 85 22 22 SER CB C 66.412 0.460 1 86 22 22 SER N N 114.612 0.440 1 87 23 23 CYS H H 9.165 0.015 1 88 23 23 CYS CA C 54.273 0.460 1 89 23 23 CYS CB C 42.82 0.460 1 90 23 23 CYS N N 124.003 0.440 1 91 24 24 ALA C C 176.46 0.380 1 92 24 24 ALA CA C 51.279 0.460 1 93 24 24 ALA CB C 19.117 0.460 1 94 25 25 ALA H H 8.377 0.015 1 95 25 25 ALA C C 176.576 0.380 1 96 25 25 ALA CA C 50.593 0.460 1 97 25 25 ALA CB C 22.513 0.460 1 98 25 25 ALA N N 128.299 0.440 1 99 26 26 SER H H 8.841 0.015 1 100 26 26 SER C C 174.52 0.380 1 101 26 26 SER CA C 57.493 0.460 1 102 26 26 SER CB C 65.316 0.460 1 103 26 26 SER N N 115.573 0.440 1 104 27 27 GLY H H 8.78 0.015 1 105 27 27 GLY C C 173.117 0.380 1 106 27 27 GLY CA C 45.617 0.460 1 107 27 27 GLY N N 109.263 0.440 1 108 28 28 PHE H H 7.389 0.015 1 109 28 28 PHE C C 173.089 0.380 1 110 28 28 PHE CA C 54.684 0.460 1 111 28 28 PHE CB C 39.532 0.460 1 112 28 28 PHE N N 113.338 0.440 1 113 29 29 THR H H 9.185 0.015 1 114 29 29 THR C C 174.608 0.380 1 115 29 29 THR CA C 60.582 0.460 1 116 29 29 THR N N 116.437 0.440 1 117 30 30 PHE H H 7.915 0.015 1 118 30 30 PHE C C 176.095 0.380 1 119 30 30 PHE CA C 58.87 0.460 1 120 30 30 PHE N N 129.757 0.440 1 121 31 31 SER H H 8.41 0.015 1 122 31 31 SER C C 174.635 0.380 1 123 31 31 SER CA C 60.226 0.460 1 124 31 31 SER CB C 62.841 0.460 1 125 31 31 SER N N 110.739 0.440 1 126 32 32 ASN H H 7.735 0.015 1 127 32 32 ASN C C 173.467 0.380 1 128 32 32 ASN CA C 52.855 0.460 1 129 32 32 ASN CB C 39.415 0.460 1 130 32 32 ASN N N 117.697 0.440 1 131 33 33 TYR H H 7.526 0.015 1 132 33 33 TYR CA C 58.077 0.460 1 133 33 33 TYR CB C 41.792 0.460 1 134 33 33 TYR N N 115.916 0.440 1 135 34 34 ALA C C 174.608 0.380 1 136 34 34 ALA CA C 51.369 0.460 1 137 34 34 ALA CB C 20.743 0.460 1 138 35 35 MET H H 8.635 0.015 1 139 35 35 MET C C 172.727 0.380 1 140 35 35 MET CA C 51.984 0.460 1 141 35 35 MET CB C 36.64 0.460 1 142 35 35 MET N N 115.476 0.440 1 143 36 36 SER H H 8.958 0.015 1 144 36 36 SER C C 173.459 0.380 1 145 36 36 SER CA C 56.254 0.460 1 146 36 36 SER CB C 67.496 0.460 1 147 36 36 SER N N 114.643 0.440 1 148 37 37 TRP H H 7.877 0.015 1 149 37 37 TRP C C 174.955 0.380 1 150 37 37 TRP CA C 55.764 0.460 1 151 37 37 TRP CB C 31.207 0.460 1 152 37 37 TRP N N 118.634 0.440 1 153 38 38 VAL H H 9.411 0.015 1 154 38 38 VAL C C 173.459 0.380 1 155 38 38 VAL CA C 60.575 0.460 1 156 38 38 VAL CB C 35.969 0.460 1 157 38 38 VAL N N 124.101 0.440 1 158 39 39 ARG H H 9.732 0.015 1 159 39 39 ARG C C 173.093 0.380 1 160 39 39 ARG CA C 51.938 0.460 1 161 39 39 ARG CB C 32.277 0.460 1 162 39 39 ARG N N 124.283 0.440 1 163 40 40 GLN H H 9.519 0.015 1 164 40 40 GLN C C 176.483 0.380 1 165 40 40 GLN CA C 52.947 0.460 1 166 40 40 GLN CB C 32.001 0.460 1 167 40 40 GLN N N 122.563 0.440 1 168 41 41 THR H H 9.228 0.015 1 169 41 41 THR CA C 61.31 0.460 1 170 41 41 THR CB C 67.554 0.460 1 171 41 41 THR N N 121.248 0.440 1 172 42 42 PRO C C 177.863 0.380 1 173 42 42 PRO CA C 65.289 0.460 1 174 42 42 PRO CB C 31.108 0.460 1 175 43 43 GLU H H 7.747 0.015 1 176 43 43 GLU C C 175.353 0.380 1 177 43 43 GLU CA C 56.604 0.460 1 178 43 43 GLU CB C 28.076 0.460 1 179 43 43 GLU N N 114.347 0.440 1 180 44 44 LYS H H 8.588 0.015 1 181 44 44 LYS C C 176.467 0.380 1 182 44 44 LYS CA C 56.648 0.460 1 183 44 44 LYS CB C 27.162 0.460 1 184 44 44 LYS N N 112.782 0.440 1 185 45 45 ARG H H 7.254 0.015 1 186 45 45 ARG C C 176.106 0.380 1 187 45 45 ARG CA C 55.885 0.460 1 188 45 45 ARG CB C 30.115 0.460 1 189 45 45 ARG N N 122.03 0.440 1 190 46 46 LEU H H 8.842 0.015 1 191 46 46 LEU C C 176.096 0.380 1 192 46 46 LEU CA C 53.498 0.460 1 193 46 46 LEU CB C 42.102 0.460 1 194 46 46 LEU N N 127.03 0.440 1 195 47 47 GLU H H 9.327 0.015 1 196 47 47 GLU C C 175.713 0.380 1 197 47 47 GLU CA C 55.224 0.460 1 198 47 47 GLU CB C 33.063 0.460 1 199 47 47 GLU N N 121.766 0.440 1 200 48 48 TRP H H 9.532 0.015 1 201 48 48 TRP C C 173.474 0.380 1 202 48 48 TRP CA C 59.337 0.460 1 203 48 48 TRP CB C 29.456 0.460 1 204 48 48 TRP N N 130.685 0.440 1 205 49 49 VAL H H 7.851 0.015 1 206 49 49 VAL C C 173.458 0.380 1 207 49 49 VAL CA C 62.725 0.460 1 208 49 49 VAL CB C 33.148 0.460 1 209 49 49 VAL N N 122.573 0.440 1 210 50 50 VAL H H 6.607 0.015 1 211 50 50 VAL C C 174.223 0.380 1 212 50 50 VAL CA C 58.519 0.460 1 213 50 50 VAL CB C 31.833 0.460 1 214 50 50 VAL N N 110.699 0.440 1 215 51 51 SER H H 8.956 0.015 1 216 51 51 SER C C 171.601 0.380 1 217 51 51 SER CA C 57.601 0.460 1 218 51 51 SER CB C 67.906 0.460 1 219 51 51 SER N N 122.451 0.440 1 220 52 52 ILE H H 9.656 0.015 1 221 52 52 ILE CA C 57.579 0.460 1 222 52 52 ILE CB C 40.283 0.460 1 223 52 52 ILE N N 122.127 0.440 1 224 55 55 GLY H H 8.262 0.015 1 225 55 55 GLY C C 174.585 0.380 1 226 55 55 GLY CA C 44.817 0.460 1 227 55 55 GLY N N 110.51 0.440 1 228 56 56 GLY H H 8.052 0.015 1 229 56 56 GLY CA C 44.816 0.460 1 230 56 56 GLY N N 109.007 0.440 1 231 57 57 SER C C 173.487 0.380 1 232 57 57 SER CA C 60.309 0.460 1 233 57 57 SER CB C 63.536 0.460 1 234 58 58 ILE H H 8.155 0.015 1 235 58 58 ILE C C 174.984 0.380 1 236 58 58 ILE CA C 61.084 0.460 1 237 58 58 ILE CB C 40.443 0.460 1 238 58 58 ILE N N 124.373 0.440 1 239 59 59 TYR H H 8.511 0.015 1 240 59 59 TYR C C 173.443 0.380 1 241 59 59 TYR CA C 56.433 0.460 1 242 59 59 TYR CB C 40.106 0.460 1 243 59 59 TYR N N 126.973 0.440 1 244 60 60 TYR H H 8.872 0.015 1 245 60 60 TYR C C 176.479 0.380 1 246 60 60 TYR CA C 57.555 0.460 1 247 60 60 TYR CB C 42.525 0.460 1 248 60 60 TYR N N 119.336 0.440 1 249 61 61 LEU H H 7.873 0.015 1 250 61 61 LEU C C 179.1 0.380 1 251 61 61 LEU CA C 55.725 0.460 1 252 61 61 LEU CB C 41.938 0.460 1 253 61 61 LEU N N 124.314 0.440 1 254 62 62 ASP H H 9.413 0.015 1 255 62 62 ASP C C 178.748 0.380 1 256 62 62 ASP CA C 58.659 0.460 1 257 62 62 ASP CB C 40.275 0.460 1 258 62 62 ASP N N 129.338 0.440 1 259 63 63 SER H H 7.837 0.015 1 260 63 63 SER C C 175.729 0.380 1 261 63 63 SER CA C 59.556 0.460 1 262 63 63 SER CB C 62.612 0.460 1 263 63 63 SER N N 110.842 0.440 1 264 64 64 VAL H H 7.675 0.015 1 265 64 64 VAL C C 175.738 0.380 1 266 64 64 VAL CA C 59.66 0.460 1 267 64 64 VAL CB C 30.275 0.460 1 268 64 64 VAL N N 113.425 0.440 1 269 65 65 LYS H H 7.355 0.015 1 270 65 65 LYS C C 177.6 0.380 1 271 65 65 LYS CA C 58.229 0.460 1 272 65 65 LYS CB C 31.576 0.460 1 273 65 65 LYS N N 126.89 0.440 1 274 66 66 GLY H H 9.129 0.015 1 275 66 66 GLY C C 173.853 0.380 1 276 66 66 GLY CA C 45.121 0.460 1 277 66 66 GLY N N 115.579 0.440 1 278 67 67 ARG H H 7.703 0.015 1 279 67 67 ARG C C 177.234 0.380 1 280 67 67 ARG CA C 56.329 0.460 1 281 67 67 ARG CB C 29.962 0.460 1 282 67 67 ARG N N 116.771 0.440 1 283 68 68 PHE H H 8.295 0.015 1 284 68 68 PHE C C 174.228 0.380 1 285 68 68 PHE CA C 52.652 0.460 1 286 68 68 PHE CB C 38.251 0.460 1 287 68 68 PHE N N 123.459 0.440 1 288 69 69 THR H H 8.986 0.015 1 289 69 69 THR C C 174.984 0.380 1 290 69 69 THR CA C 60.643 0.460 1 291 69 69 THR CB C 71.482 0.460 1 292 69 69 THR N N 113.748 0.440 1 293 70 70 VAL H H 8.859 0.015 1 294 70 70 VAL C C 171.619 0.380 1 295 70 70 VAL CA C 58.494 0.460 1 296 70 70 VAL CB C 34.134 0.460 1 297 70 70 VAL N N 130.387 0.440 1 298 71 71 SER H H 8.279 0.015 1 299 71 71 SER C C 172.357 0.380 1 300 71 71 SER CA C 57.898 0.460 1 301 71 71 SER CB C 65.117 0.460 1 302 71 71 SER N N 116.669 0.440 1 303 72 72 ARG H H 9.296 0.015 1 304 72 72 ARG C C 173.459 0.380 1 305 72 72 ARG CA C 54.301 0.460 1 306 72 72 ARG CB C 34.027 0.460 1 307 72 72 ARG N N 117.546 0.440 1 308 73 73 ASP H H 9.487 0.015 1 309 73 73 ASP C C 177.231 0.380 1 310 73 73 ASP CA C 52.014 0.460 1 311 73 73 ASP CB C 41.506 0.460 1 312 73 73 ASP N N 123.356 0.440 1 313 74 74 ASN H H 9.214 0.015 1 314 74 74 ASN C C 176.085 0.380 1 315 74 74 ASN CA C 54.727 0.460 1 316 74 74 ASN CB C 37.866 0.460 1 317 74 74 ASN N N 123.688 0.440 1 318 75 75 ALA H H 8.485 0.015 1 319 75 75 ALA C C 179.466 0.380 1 320 75 75 ALA CA C 53.89 0.460 1 321 75 75 ALA CB C 18.271 0.460 1 322 75 75 ALA N N 122.584 0.440 1 323 76 76 ARG H H 7.56 0.015 1 324 76 76 ARG C C 175.316 0.380 1 325 76 76 ARG CA C 55.227 0.460 1 326 76 76 ARG CB C 30.747 0.460 1 327 76 76 ARG N N 115.488 0.440 1 328 77 77 ASN H H 7.77 0.015 1 329 77 77 ASN C C 172.096 0.380 1 330 77 77 ASN CA C 53.671 0.460 1 331 77 77 ASN CB C 36.382 0.460 1 332 77 77 ASN N N 118.086 0.440 1 333 78 78 ILE H H 7.359 0.015 1 334 78 78 ILE C C 173.094 0.380 1 335 78 78 ILE CA C 59.482 0.460 1 336 78 78 ILE CB C 41.818 0.460 1 337 78 78 ILE N N 115.923 0.440 1 338 79 79 LEU H H 8.834 0.015 1 339 79 79 LEU C C 174.205 0.380 1 340 79 79 LEU CA C 52.62 0.460 1 341 79 79 LEU CB C 45.411 0.460 1 342 79 79 LEU N N 129.186 0.440 1 343 80 80 TYR H H 9.402 0.015 1 344 80 80 TYR C C 176.845 0.380 1 345 80 80 TYR CA C 57.157 0.460 1 346 80 80 TYR CB C 41.868 0.460 1 347 80 80 TYR N N 124.678 0.440 1 348 81 81 LEU H H 8.677 0.015 1 349 81 81 LEU C C 174.207 0.380 1 350 81 81 LEU CA C 53.937 0.460 1 351 81 81 LEU CB C 42.192 0.460 1 352 81 81 LEU N N 121.752 0.440 1 353 82 82 GLN H H 8.941 0.015 1 354 82 82 GLN C C 174.242 0.380 1 355 82 82 GLN CA C 55.034 0.460 1 356 82 82 GLN CB C 28.83 0.460 1 357 82 82 GLN N N 128.254 0.440 1 358 83 83 MET H H 9.044 0.015 1 359 83 83 MET C C 174.978 0.380 1 360 83 83 MET CA C 54.946 0.460 1 361 83 83 MET CB C 34.909 0.460 1 362 83 83 MET N N 127.346 0.440 1 363 84 84 THR H H 7.557 0.015 1 364 84 84 THR C C 172.017 0.380 1 365 84 84 THR CA C 59.653 0.460 1 366 84 84 THR CB C 71.943 0.460 1 367 84 84 THR N N 114.256 0.440 1 368 85 85 SER H H 8.74 0.015 1 369 85 85 SER C C 176.138 0.380 1 370 85 85 SER CA C 57.657 0.460 1 371 85 85 SER CB C 61.961 0.460 1 372 85 85 SER N N 112.66 0.440 1 373 86 86 LEU H H 7.946 0.015 1 374 86 86 LEU C C 177.219 0.380 1 375 86 86 LEU CA C 56.477 0.460 1 376 86 86 LEU CB C 41.779 0.460 1 377 86 86 LEU N N 118.704 0.440 1 378 87 87 ARG H H 9.821 0.015 1 379 87 87 ARG C C 177.262 0.380 1 380 87 87 ARG CA C 53.791 0.460 1 381 87 87 ARG CB C 33.662 0.460 1 382 87 87 ARG N N 122.111 0.440 1 383 88 88 SER H H 9.155 0.015 1 384 88 88 SER C C 177.28 0.380 1 385 88 88 SER CA C 62.644 0.460 1 386 88 88 SER CB C 62.498 0.460 1 387 88 88 SER N N 118.99 0.440 1 388 89 89 GLU H H 9.187 0.015 1 389 89 89 GLU C C 175.835 0.380 1 390 89 89 GLU CA C 58.148 0.460 1 391 89 89 GLU CB C 27.51 0.460 1 392 89 89 GLU N N 118.646 0.440 1 393 90 90 ASP H H 8.441 0.015 1 394 90 90 ASP C C 177.226 0.380 1 395 90 90 ASP CA C 54.716 0.460 1 396 90 90 ASP CB C 42.216 0.460 1 397 90 90 ASP N N 118.563 0.440 1 398 91 91 THR H H 7.87 0.015 1 399 91 91 THR C C 173.881 0.380 1 400 91 91 THR CA C 64.438 0.460 1 401 91 91 THR CB C 69.725 0.460 1 402 91 91 THR N N 120.732 0.440 1 403 92 92 ALA H H 9.037 0.015 1 404 92 92 ALA C C 175.335 0.380 1 405 92 92 ALA CA C 52.234 0.460 1 406 92 92 ALA CB C 20.807 0.460 1 407 92 92 ALA N N 127.824 0.440 1 408 93 93 MET H H 8.5 0.015 1 409 93 93 MET C C 175.347 0.380 1 410 93 93 MET CA C 54.014 0.460 1 411 93 93 MET CB C 32.737 0.460 1 412 93 93 MET N N 119.583 0.440 1 413 94 94 TYR H H 9.361 0.015 1 414 94 94 TYR CA C 58.836 0.460 1 415 94 94 TYR N N 127.637 0.440 1 416 96 96 CYS C C 171.603 0.380 1 417 96 96 CYS CA C 52.624 0.460 1 418 96 96 CYS CB C 44.207 0.460 1 419 97 97 ALA H H 8.399 0.015 1 420 97 97 ALA C C 175.363 0.380 1 421 97 97 ALA CA C 49.904 0.460 1 422 97 97 ALA CB C 18.599 0.460 1 423 97 97 ALA N N 124.671 0.440 1 424 98 98 ARG H H 8.648 0.015 1 425 98 98 ARG C C 173.862 0.380 1 426 98 98 ARG CA C 55.25 0.460 1 427 98 98 ARG CB C 33.812 0.460 1 428 98 98 ARG N N 124.021 0.440 1 429 99 99 VAL H H 8.2 0.015 1 430 99 99 VAL C C 177.602 0.380 1 431 99 99 VAL CA C 59.159 0.460 1 432 99 99 VAL N N 125.465 0.440 1 433 100 100 SER H H 8.755 0.015 1 434 100 100 SER CA C 57.312 0.460 1 435 100 100 SER N N 121.353 0.440 1 436 101 101 HIS H H 8.681 0.015 1 437 101 101 HIS N N 125.125 0.440 1 438 104 104 GLY C C 174.617 0.380 1 439 104 104 GLY CA C 44.414 0.460 1 440 105 105 SER H H 7.87 0.015 1 441 105 105 SER CA C 57.176 0.460 1 442 105 105 SER CB C 62.323 0.460 1 443 105 105 SER N N 116.534 0.440 1 444 108 108 TRP C C 172.582 0.380 1 445 109 109 TYR H H 6.024 0.015 1 446 109 109 TYR C C 175.345 0.380 1 447 109 109 TYR CA C 54.274 0.460 1 448 109 109 TYR CB C 38.589 0.460 1 449 109 109 TYR N N 115.546 0.440 1 450 110 110 PHE H H 9.269 0.015 1 451 110 110 PHE C C 175.714 0.380 1 452 110 110 PHE CA C 54.6 0.460 1 453 110 110 PHE CB C 38.184 0.460 1 454 110 110 PHE N N 122.09 0.440 1 455 111 111 ASP H H 8.592 0.015 1 456 111 111 ASP C C 176.476 0.380 1 457 111 111 ASP CA C 53.853 0.460 1 458 111 111 ASP CB C 41.864 0.460 1 459 111 111 ASP N N 122.524 0.440 1 460 112 112 VAL H H 7.437 0.015 1 461 112 112 VAL C C 173.103 0.380 1 462 112 112 VAL CA C 61.996 0.460 1 463 112 112 VAL CB C 34.992 0.460 1 464 112 112 VAL N N 123.247 0.440 1 465 113 113 TRP H H 8.732 0.015 1 466 113 113 TRP C C 178.726 0.380 1 467 113 113 TRP CA C 55.98 0.460 1 468 113 113 TRP N N 126.435 0.440 1 469 114 114 GLY H H 8.915 0.015 1 470 114 114 GLY CA C 45.139 0.460 1 471 114 114 GLY N N 110.497 0.440 1 472 115 115 ALA H H 8.802 0.015 1 473 115 115 ALA N N 122.428 0.440 1 474 116 116 GLY C C 174.955 0.380 1 475 116 116 GLY CA C 44.526 0.460 1 476 117 117 THR H H 8.506 0.015 1 477 117 117 THR C C 172.748 0.380 1 478 117 117 THR CA C 60.235 0.460 1 479 117 117 THR CB C 70.267 0.460 1 480 117 117 THR N N 119.847 0.440 1 481 118 118 SER H H 8.575 0.015 1 482 118 118 SER C C 174.626 0.380 1 483 118 118 SER CA C 59.11 0.460 1 484 118 118 SER CB C 63.802 0.460 1 485 118 118 SER N N 125.684 0.440 1 486 119 119 VAL H H 8.893 0.015 1 487 119 119 VAL C C 175.354 0.380 1 488 119 119 VAL CA C 61.701 0.460 1 489 119 119 VAL CB C 33.703 0.460 1 490 119 119 VAL N N 128.204 0.440 1 491 120 120 THR H H 8.505 0.015 1 492 120 120 THR C C 171.591 0.380 1 493 120 120 THR CA C 61.813 0.460 1 494 120 120 THR CB C 70.136 0.460 1 495 120 120 THR N N 125.444 0.440 1 496 121 121 VAL H H 8.44 0.015 1 497 121 121 VAL C C 176.101 0.380 1 498 121 121 VAL CA C 59.804 0.460 1 499 121 121 VAL CB C 30.537 0.460 1 500 121 121 VAL N N 129.093 0.440 1 501 122 122 SER H H 8.631 0.015 1 502 122 122 SER C C 174.226 0.380 1 503 122 122 SER CA C 56.766 0.460 1 504 122 122 SER CB C 64.804 0.460 1 505 122 122 SER N N 120.726 0.440 1 506 123 123 SER H H 8.879 0.015 1 507 123 123 SER C C 174.542 0.380 1 508 123 123 SER CA C 58.958 0.460 1 509 123 123 SER CB C 63.528 0.460 1 510 123 123 SER N N 121.682 0.440 1 511 124 124 ALA H H 8.38 0.015 1 512 124 124 ALA C C 177.613 0.380 1 513 124 124 ALA CA C 52.612 0.460 1 514 124 124 ALA CB C 18.408 0.460 1 515 124 124 ALA N N 125.97 0.440 1 516 125 125 ALA H H 8.091 0.015 1 517 125 125 ALA C C 177.599 0.380 1 518 125 125 ALA CA C 52.515 0.460 1 519 125 125 ALA CB C 18.45 0.460 1 520 125 125 ALA N N 122.672 0.440 1 521 126 126 ALA H H 8.046 0.015 1 522 126 126 ALA C C 177.606 0.380 1 523 126 126 ALA CA C 52.239 0.460 1 524 126 126 ALA CB C 18.683 0.460 1 525 126 126 ALA N N 122.23 0.440 1 526 127 127 LEU H H 8.007 0.015 1 527 127 127 LEU CA C 54.989 0.460 1 528 127 127 LEU CB C 41.492 0.460 1 529 127 127 LEU N N 120.939 0.440 1 530 128 128 GLU H H 8.191 0.015 1 531 128 128 GLU C C 176.321 0.380 1 532 128 128 GLU CA C 56.2 0.460 1 533 128 128 GLU CB C 29.825 0.460 1 534 128 128 GLU N N 121.414 0.440 1 535 129 129 HIS H H 8.372 0.015 1 536 129 129 HIS C C 173.842 0.380 1 537 129 129 HIS CA C 55.319 0.460 1 538 129 129 HIS CB C 29.316 0.460 1 539 129 129 HIS N N 119.91 0.440 1 540 130 130 HIS H H 8.294 0.015 1 541 130 130 HIS CA C 56.903 0.460 1 stop_ save_