data_6313 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6313 _Entry.Title ; 1H,13C,and 15N NMR assignments of the Bombyx mori Pheromone-binding Protein fragment BmPBP(1-128) at pH 6.5. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-03 _Entry.Accession_date 2004-09-03 _Entry.Last_release_date 2005-02-08 _Entry.Original_release_date 2005-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Spectral analysis and assignment where performed using the program CARA (www.cara.ch) ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Fred Damberger . . . 6313 2 Erich Michel . . . 6313 3 Kurt Wuthrich . . . 6313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 902 6313 '13C chemical shifts' 555 6313 '15N chemical shifts' 145 6313 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-02-08 2004-09-03 original author . 6313 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4849 'Pheromone-binding Protein of Bombyx mori' 6313 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6313 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignments for the Bombyx mori pheromone-binding protein fragment BmPBP(1-128) at pH 6.5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 65 _Citation.Page_last 65 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Erich Michel . . . 6313 1 2 Fred Damberger . F. . 6313 1 3 Angela Chen . M. . 6313 1 4 Yuko Ishida . . . 6313 1 5 Walter Leal . S. . 6313 1 6 Kurt Wuthrich . . . 6313 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'truncation mutant' 6313 1 'pH-dependent conformation' 6313 1 'conformational exchange' 6313 1 CARA 6313 1 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 6313 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12522306 _Citation.Full_citation ; Herrmann T, Guntert P, Wuthrich K. J Biomol NMR. 2002 Nov;24(3):171-89. ; _Citation.Title 'Protein NMR structure determination with automated NOE-identification in the NOESY spectra using the new software ATNOS.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 24 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 171 _Citation.Page_last 189 _Citation.Year 2002 _Citation.Details ; Novel algorithms are presented for automated NOESY peak picking and NOE signal identification in homonuclear 2D and heteronuclear-resolved 3D [(1)H,(1)H]-NOESY spectra during de novo protein structure determination by NMR, which have been implemented in the new software ATNOS (automated NOESY peak picking). The input for ATNOS consists of the amino acid sequence of the protein, chemical shift lists from the sequence-specific resonance assignment, and one or several 2D or 3D NOESY spectra. In the present implementation, ATNOS performs multiple cycles of NOE peak identification in concert with automated NOE assignment with the software CANDID and protein structure calculation with the program DYANA. In the second and subsequent cycles, the intermediate protein structures are used as an additional guide for the interpretation of the NOESY spectra. By incorporating the analysis of the raw NMR data into the process of automated de novo protein NMR structure determination, ATNOS enables direct feedback between the protein structure, the NOE assignments and the experimental NOESY spectra. The main elements of the algorithms for NOESY spectral analysis are techniques for local baseline correction and evaluation of local noise level amplitudes, automated determination of spectrum-specific threshold parameters, the use of symmetry relations, and the inclusion of the chemical shift information and the intermediate protein structures in the process of distinguishing between NOE peaks and artifacts. The ATNOS procedure has been validated with experimental NMR data sets of three proteins, for which high-quality NMR structures had previously been obtained by interactive interpretation of the NOESY spectra. The ATNOS-based structures coincide closely with those obtained with interactive peak picking. Overall, we present the algorithms used in this paper as a further important step towards objective and efficient de novo protein structure determination by NMR. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Torsten Herrmann T. . . 6313 2 2 Peter Guntert P. . . 6313 2 3 Kurt Wuthrich K. . . 6313 2 stop_ save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 6313 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12051947 _Citation.Full_citation ; Herrmann T, Guntert P, Wuthrich K. J Mol Biol. 2002 May 24;319(1):209-27. ; _Citation.Title 'Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 319 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 209 _Citation.Page_last 227 _Citation.Year 2002 _Citation.Details ; Combined automated NOE assignment and structure determination module (CANDID) is a new software for efficient NMR structure determination of proteins by automated assignment of the NOESY spectra. CANDID uses an iterative approach with multiple cycles of NOE cross-peak assignment and protein structure calculation using the fast DYANA torsion angle dynamics algorithm, so that the result from each CANDID cycle consists of exhaustive, possibly ambiguous NOE cross-peak assignments in all available spectra and a three-dimensional protein structure represented by a bundle of conformers. The input for the first CANDID cycle consists of the amino acid sequence, the chemical shift list from the sequence-specific resonance assignment, and listings of the cross-peak positions and volumes in one or several two, three or four-dimensional NOESY spectra. The input for the second and subsequent CANDID cycles contains the three-dimensional protein structure from the previous cycle, in addition to the complete input used for the first cycle. CANDID includes two new elements that make it robust with respect to the presence of artifacts in the input data, i.e. network-anchoring and constraint-combination, which have a key role in de novo protein structure determinations for the successful generation of the correct polypeptide fold by the first CANDID cycle. Network-anchoring makes use of the fact that any network of correct NOE cross-peak assignments forms a self-consistent set; the initial, chemical shift-based assignments for each individual NOE cross-peak are therefore weighted by the extent to which they can be embedded into the network formed by all other NOE cross-peak assignments. Constraint-combination reduces the deleterious impact of artifact NOE upper distance constraints in the input for a protein structure calculation by combining the assignments for two or several peaks into a single upper limit distance constraint, which lowers the probability that the presence of an artifact peak will influence the outcome of the structure calculation. CANDID test calculations were performed with NMR data sets of four proteins for which high-quality structures had previously been solved by interactive protocols, and they yielded comparable results to these reference structure determinations with regard to both the residual constraint violations, and the precision and accuracy of the atomic coordinates. The CANDID approach has further been validated by de novo NMR structure determinations of four additional proteins. The experience gained in these calculations shows that once nearly complete sequence-specific resonance assignments are available, the automated CANDID approach results in greatly enhanced efficiency of the NOESY spectral analysis. The fact that the correct fold is obtained in cycle 1 of a de novo structure calculation is the single most important advance achieved with CANDID, when compared with previously proposed automated NOESY assignment methods that do not use network-anchoring and constraint-combination. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Torsten Herrmann T. . . 6313 3 2 Peter Guntert P. . . 6313 3 3 Kurt Wuthrich K. . . 6313 3 stop_ save_ save_ref_5 _Citation.Sf_category citations _Citation.Sf_framecode ref_5 _Citation.Entry_ID 6313 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P, Mumenthaler C, Wuthrich K. J Mol Biol. 1997 Oct 17;273(1):283-98. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Guntert P. . . 6313 4 2 C. Mumenthaler C. . . 6313 4 3 K. Wuthrich K. . . 6313 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PBP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PBP _Assembly.Entry_ID 6313 _Assembly.ID 1 _Assembly.Name 'Pheromone-binding protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6313 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BmPBP 1 $BmPBP . . . native . . . . . 6313 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . 6313 1 2 disulfide single . 1 . 1 CYS 50 50 SG . 1 . 1 CYS 108 108 SG . . . . . . . . . . 6313 1 3 disulfide single . 1 . 1 CYS 97 97 SG . 1 . 1 CYS 117 117 SG . . . . . . . . . . 6313 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1XFR . . . . . . 6313 1 yes RPDB 1DQE . . . . . 'The residues 129-142 have been deleted in the studied molecule in BMRB entry 6313.' 6313 1 . PDB 1LS8 . . . . . 'The residues 129-142 have been deleted in the studied molecule in BMRB entry 6313.' 6313 1 . PDB 1GM0 . . . . . 'The residues 129-142 have been deleted in the studied molecule in BMRB entry 6313(pH 6.5).' 6313 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Pheromone-binding protein' system 6313 1 PBP abbreviation 6313 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'pheromone transport protein' 6313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BmPBP _Entity.Sf_category entity _Entity.Sf_framecode BmPBP _Entity.Entry_ID 6313 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bombyx mori Pheromone-binding protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SQEVMKNLSLNFGKALDECK KEMTLTDAINEDFYNFWKEG YEIKNRETGCAIMCLSTKLN MLDPEGNLHHGNAMEFAKKH GADETMAQQLIDIVHGCEKS TPANDDKCIWTLGVATCFKA EIHKLNWA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14467 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; MW is given for an unlabeled polypeptide and assuming all six cysteines form disulfides (consistent with biochemical and structural data). ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4849 . BmPBP . . . . . 100.00 142 100.00 100.00 1.85e-89 . . . . 6313 1 2 no PDB 1DQE . "Bombyx Mori Pheromone Binding Protein" . . . . . 100.00 137 100.00 100.00 3.44e-89 . . . . 6313 1 3 no PDB 1GM0 . "A Form Of The Pheromone-Binding Protein From Bombyx Mori" . . . . . 99.22 142 100.00 100.00 1.57e-88 . . . . 6313 1 4 no PDB 1LS8 . "Nmr Structure Of The Unliganded Bombyx Mori Pheromone- Binding Protein At Physiological Ph" . . . . . 99.22 142 100.00 100.00 1.57e-88 . . . . 6313 1 5 no PDB 1XFR . "Solution Structure Of The Bombyx Mori Pheromone-Binding Protein Fragment Bmpbp(1-128) At Ph 6.5" . . . . . 100.00 128 100.00 100.00 5.74e-89 . . . . 6313 1 6 no PDB 2FJY . "Crystal Structure Of B-Form Bombyx Mori Pheromone Binding Protein" . . . . . 100.00 142 100.00 100.00 1.85e-89 . . . . 6313 1 7 no PDB 2P70 . "Bombyx Mori Pheromone Binding Protein Bound To Bell Pepper Odorant" . . . . . 100.00 132 100.00 100.00 3.63e-89 . . . . 6313 1 8 no PDB 2P71 . "Bombyx Mori Pheromone Binding Protein Bound To Iodohexadecane" . . . . . 100.00 132 100.00 100.00 3.63e-89 . . . . 6313 1 9 no EMBL CAA64443 . "Pheromone binding protein [Bombyx mori]" . . . . . 100.00 164 100.00 100.00 5.61e-90 . . . . 6313 1 10 no GB ACT34881 . "pheromone-binding protein 1 [Bombyx mandarina]" . . . . . 100.00 164 100.00 100.00 5.73e-90 . . . . 6313 1 11 no GB AGR44744 . "pheromone binding protein-1 [Bombyx mori]" . . . . . 102.34 167 96.95 96.95 8.15e-87 . . . . 6313 1 12 no GB AGR44745 . "pheromone binding protein-1 [Bombyx mori]" . . . . . 102.34 167 97.71 97.71 7.15e-88 . . . . 6313 1 13 no GB AGR44746 . "pheromone binding protein-1 [Bombyx mori]" . . . . . 102.34 167 96.95 96.95 3.40e-87 . . . . 6313 1 14 no GB AGR44747 . "pheromone binding protein-1 [Bombyx mori]" . . . . . 102.34 167 96.95 96.95 8.15e-87 . . . . 6313 1 15 no REF NP_001037494 . "pheromone-binding protein precursor [Bombyx mori]" . . . . . 100.00 164 100.00 100.00 5.61e-90 . . . . 6313 1 16 no SP P34174 . "RecName: Full=Pheromone-binding protein; Short=PBP; Flags: Precursor [Bombyx mori]" . . . . . 100.00 164 100.00 100.00 5.61e-90 . . . . 6313 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bombyx mori Pheromone-binding protein' common 6313 1 BmPBP(1-128) variant 6313 1 BmPBP abbreviation 6313 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 6313 1 2 . GLN . 6313 1 3 . GLU . 6313 1 4 . VAL . 6313 1 5 . MET . 6313 1 6 . LYS . 6313 1 7 . ASN . 6313 1 8 . LEU . 6313 1 9 . SER . 6313 1 10 . LEU . 6313 1 11 . ASN . 6313 1 12 . PHE . 6313 1 13 . GLY . 6313 1 14 . LYS . 6313 1 15 . ALA . 6313 1 16 . LEU . 6313 1 17 . ASP . 6313 1 18 . GLU . 6313 1 19 . CYS . 6313 1 20 . LYS . 6313 1 21 . LYS . 6313 1 22 . GLU . 6313 1 23 . MET . 6313 1 24 . THR . 6313 1 25 . LEU . 6313 1 26 . THR . 6313 1 27 . ASP . 6313 1 28 . ALA . 6313 1 29 . ILE . 6313 1 30 . ASN . 6313 1 31 . GLU . 6313 1 32 . ASP . 6313 1 33 . PHE . 6313 1 34 . TYR . 6313 1 35 . ASN . 6313 1 36 . PHE . 6313 1 37 . TRP . 6313 1 38 . LYS . 6313 1 39 . GLU . 6313 1 40 . GLY . 6313 1 41 . TYR . 6313 1 42 . GLU . 6313 1 43 . ILE . 6313 1 44 . LYS . 6313 1 45 . ASN . 6313 1 46 . ARG . 6313 1 47 . GLU . 6313 1 48 . THR . 6313 1 49 . GLY . 6313 1 50 . CYS . 6313 1 51 . ALA . 6313 1 52 . ILE . 6313 1 53 . MET . 6313 1 54 . CYS . 6313 1 55 . LEU . 6313 1 56 . SER . 6313 1 57 . THR . 6313 1 58 . LYS . 6313 1 59 . LEU . 6313 1 60 . ASN . 6313 1 61 . MET . 6313 1 62 . LEU . 6313 1 63 . ASP . 6313 1 64 . PRO . 6313 1 65 . GLU . 6313 1 66 . GLY . 6313 1 67 . ASN . 6313 1 68 . LEU . 6313 1 69 . HIS . 6313 1 70 . HIS . 6313 1 71 . GLY . 6313 1 72 . ASN . 6313 1 73 . ALA . 6313 1 74 . MET . 6313 1 75 . GLU . 6313 1 76 . PHE . 6313 1 77 . ALA . 6313 1 78 . LYS . 6313 1 79 . LYS . 6313 1 80 . HIS . 6313 1 81 . GLY . 6313 1 82 . ALA . 6313 1 83 . ASP . 6313 1 84 . GLU . 6313 1 85 . THR . 6313 1 86 . MET . 6313 1 87 . ALA . 6313 1 88 . GLN . 6313 1 89 . GLN . 6313 1 90 . LEU . 6313 1 91 . ILE . 6313 1 92 . ASP . 6313 1 93 . ILE . 6313 1 94 . VAL . 6313 1 95 . HIS . 6313 1 96 . GLY . 6313 1 97 . CYS . 6313 1 98 . GLU . 6313 1 99 . LYS . 6313 1 100 . SER . 6313 1 101 . THR . 6313 1 102 . PRO . 6313 1 103 . ALA . 6313 1 104 . ASN . 6313 1 105 . ASP . 6313 1 106 . ASP . 6313 1 107 . LYS . 6313 1 108 . CYS . 6313 1 109 . ILE . 6313 1 110 . TRP . 6313 1 111 . THR . 6313 1 112 . LEU . 6313 1 113 . GLY . 6313 1 114 . VAL . 6313 1 115 . ALA . 6313 1 116 . THR . 6313 1 117 . CYS . 6313 1 118 . PHE . 6313 1 119 . LYS . 6313 1 120 . ALA . 6313 1 121 . GLU . 6313 1 122 . ILE . 6313 1 123 . HIS . 6313 1 124 . LYS . 6313 1 125 . LEU . 6313 1 126 . ASN . 6313 1 127 . TRP . 6313 1 128 . ALA . 6313 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 6313 1 . GLN 2 2 6313 1 . GLU 3 3 6313 1 . VAL 4 4 6313 1 . MET 5 5 6313 1 . LYS 6 6 6313 1 . ASN 7 7 6313 1 . LEU 8 8 6313 1 . SER 9 9 6313 1 . LEU 10 10 6313 1 . ASN 11 11 6313 1 . PHE 12 12 6313 1 . GLY 13 13 6313 1 . LYS 14 14 6313 1 . ALA 15 15 6313 1 . LEU 16 16 6313 1 . ASP 17 17 6313 1 . GLU 18 18 6313 1 . CYS 19 19 6313 1 . LYS 20 20 6313 1 . LYS 21 21 6313 1 . GLU 22 22 6313 1 . MET 23 23 6313 1 . THR 24 24 6313 1 . LEU 25 25 6313 1 . THR 26 26 6313 1 . ASP 27 27 6313 1 . ALA 28 28 6313 1 . ILE 29 29 6313 1 . ASN 30 30 6313 1 . GLU 31 31 6313 1 . ASP 32 32 6313 1 . PHE 33 33 6313 1 . TYR 34 34 6313 1 . ASN 35 35 6313 1 . PHE 36 36 6313 1 . TRP 37 37 6313 1 . LYS 38 38 6313 1 . GLU 39 39 6313 1 . GLY 40 40 6313 1 . TYR 41 41 6313 1 . GLU 42 42 6313 1 . ILE 43 43 6313 1 . LYS 44 44 6313 1 . ASN 45 45 6313 1 . ARG 46 46 6313 1 . GLU 47 47 6313 1 . THR 48 48 6313 1 . GLY 49 49 6313 1 . CYS 50 50 6313 1 . ALA 51 51 6313 1 . ILE 52 52 6313 1 . MET 53 53 6313 1 . CYS 54 54 6313 1 . LEU 55 55 6313 1 . SER 56 56 6313 1 . THR 57 57 6313 1 . LYS 58 58 6313 1 . LEU 59 59 6313 1 . ASN 60 60 6313 1 . MET 61 61 6313 1 . LEU 62 62 6313 1 . ASP 63 63 6313 1 . PRO 64 64 6313 1 . GLU 65 65 6313 1 . GLY 66 66 6313 1 . ASN 67 67 6313 1 . LEU 68 68 6313 1 . HIS 69 69 6313 1 . HIS 70 70 6313 1 . GLY 71 71 6313 1 . ASN 72 72 6313 1 . ALA 73 73 6313 1 . MET 74 74 6313 1 . GLU 75 75 6313 1 . PHE 76 76 6313 1 . ALA 77 77 6313 1 . LYS 78 78 6313 1 . LYS 79 79 6313 1 . HIS 80 80 6313 1 . GLY 81 81 6313 1 . ALA 82 82 6313 1 . ASP 83 83 6313 1 . GLU 84 84 6313 1 . THR 85 85 6313 1 . MET 86 86 6313 1 . ALA 87 87 6313 1 . GLN 88 88 6313 1 . GLN 89 89 6313 1 . LEU 90 90 6313 1 . ILE 91 91 6313 1 . ASP 92 92 6313 1 . ILE 93 93 6313 1 . VAL 94 94 6313 1 . HIS 95 95 6313 1 . GLY 96 96 6313 1 . CYS 97 97 6313 1 . GLU 98 98 6313 1 . LYS 99 99 6313 1 . SER 100 100 6313 1 . THR 101 101 6313 1 . PRO 102 102 6313 1 . ALA 103 103 6313 1 . ASN 104 104 6313 1 . ASP 105 105 6313 1 . ASP 106 106 6313 1 . LYS 107 107 6313 1 . CYS 108 108 6313 1 . ILE 109 109 6313 1 . TRP 110 110 6313 1 . THR 111 111 6313 1 . LEU 112 112 6313 1 . GLY 113 113 6313 1 . VAL 114 114 6313 1 . ALA 115 115 6313 1 . THR 116 116 6313 1 . CYS 117 117 6313 1 . PHE 118 118 6313 1 . LYS 119 119 6313 1 . ALA 120 120 6313 1 . GLU 121 121 6313 1 . ILE 122 122 6313 1 . HIS 123 123 6313 1 . LYS 124 124 6313 1 . LEU 125 125 6313 1 . ASN 126 126 6313 1 . TRP 127 127 6313 1 . ALA 128 128 6313 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6313 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BmPBP . 7091 organism . 'Bombyx mori' 'silkworm moth' . . Eukaryota Metazoa Bombyx mori . . . antennae 'sensillum lymph' . . . . . . . sensillum . . . . . . . . 6313 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6313 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BmPBP . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . . . . . ; Cells were grown on minimal media with NH4Cl and glucose as 15N and 13C sources respectively. ; . . 6313 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6313 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Bombyx mori Pheromone-binding protein' '[U-99% 13C; U-98% 15N]' . . 1 $BmPBP . . 1.1 . . mM . . . . 6313 1 2 'potassium phosphate buffer' . . . . . . . 50 . . mM . . . . 6313 1 3 H2O . . . . . . . 95 . . % . . . . 6313 1 4 D2O . . . . . . . 5 . . % . . . . 6313 1 5 NaN3 . . . . . . . 0.2 . . % . . . . 6313 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6313 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.05 n/a 6313 1 temperature 293 0.3 K 6313 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 6313 _Software.ID 1 _Software.Name CARA _Software.Version 1.1 _Software.Details ; www.nmr.ch in-house developed software available at www.nmr.ch ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'computer-aided resonance assignment' 6313 1 stop_ save_ save_ATNOS _Software.Sf_category software _Software.Sf_framecode ATNOS _Software.Entry_ID 6313 _Software.ID 2 _Software.Name ATNOS _Software.Version . _Software.Details 'in-house developed software' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated peak-picking' 6313 2 integration 6313 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_3 6313 2 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 6313 _Software.ID 3 _Software.Name CANDID _Software.Version . _Software.Details 'in-house developed software' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated NOE crosspeak assignment for structure calculation' 6313 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_4 6313 3 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6313 _Software.ID 4 _Software.Name DYANA _Software.Version . _Software.Details 'in-house developed software' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated structure calculation using NMR constraints' 6313 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_5 6313 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6313 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6313 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 6313 1 2 NMR_spectrometer_2 Bruker DRX . 900 . . . 6313 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6313 _Experiment_list.ID 1 _Experiment_list.Details ; NOESY mixing times were 50mSec DRX 500 was equipped with a cryoprobe and was used for all triple resonance experiments. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 2 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 3 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 5 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 6 (H)CCH-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 7 '15N-resolved [1H,1H]-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 8 (HB)CB(CGCD)HD . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 9 '15N-resolved [1H,1H]-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 10 '13C(aliphatic)-resolved [1H,1H]-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 11 '13C(aromatic)-resolved [1H,1H]-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6313 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6313 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6313 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6313 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6313 1 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_BmPBP_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode BmPBP_1 _Assigned_chem_shift_list.Entry_ID 6313 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6313 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER CA C 13 56.6 0.4 . 1 . . . . . . . . 6313 1 2 . 1 1 1 1 SER HA H 1 3.25 0.025 . 1 . . . . . . . . 6313 1 3 . 1 1 1 1 SER CB C 13 65.6 0.4 . 1 . . . . . . . . 6313 1 4 . 1 1 1 1 SER HB2 H 1 3.81 0.025 . 2 . . . . . . . . 6313 1 5 . 1 1 1 1 SER HB3 H 1 3.33 0.025 . 2 . . . . . . . . 6313 1 6 . 1 1 2 2 GLN CA C 13 57.6 0.4 . 1 . . . . . . . . 6313 1 7 . 1 1 2 2 GLN HA H 1 4.21 0.025 . 1 . . . . . . . . 6313 1 8 . 1 1 2 2 GLN CB C 13 27.9 0.4 . 1 . . . . . . . . 6313 1 9 . 1 1 2 2 GLN HB2 H 1 1.92 0.025 . 1 . . . . . . . . 6313 1 10 . 1 1 2 2 GLN HB3 H 1 1.92 0.025 . 1 . . . . . . . . 6313 1 11 . 1 1 2 2 GLN CG C 13 33.3 0.4 . 1 . . . . . . . . 6313 1 12 . 1 1 2 2 GLN HG2 H 1 2.40 0.025 . 2 . . . . . . . . 6313 1 13 . 1 1 2 2 GLN HG3 H 1 2.15 0.025 . 2 . . . . . . . . 6313 1 14 . 1 1 2 2 GLN NE2 N 15 110.2 0.4 . 1 . . . . . . . . 6313 1 15 . 1 1 2 2 GLN HE21 H 1 7.24 0.025 . 2 . . . . . . . . 6313 1 16 . 1 1 2 2 GLN HE22 H 1 6.71 0.025 . 2 . . . . . . . . 6313 1 17 . 1 1 2 2 GLN C C 13 179.5 0.4 . 1 . . . . . . . . 6313 1 18 . 1 1 3 3 GLU N N 15 119.4 0.4 . 1 . . . . . . . . 6313 1 19 . 1 1 3 3 GLU H H 1 8.49 0.025 . 1 . . . . . . . . 6313 1 20 . 1 1 3 3 GLU CA C 13 59.1 0.4 . 1 . . . . . . . . 6313 1 21 . 1 1 3 3 GLU HA H 1 3.87 0.025 . 1 . . . . . . . . 6313 1 22 . 1 1 3 3 GLU CB C 13 28.9 0.4 . 1 . . . . . . . . 6313 1 23 . 1 1 3 3 GLU HB2 H 1 1.92 0.025 . 2 . . . . . . . . 6313 1 24 . 1 1 3 3 GLU HB3 H 1 1.83 0.025 . 2 . . . . . . . . 6313 1 25 . 1 1 3 3 GLU CG C 13 35.8 0.4 . 1 . . . . . . . . 6313 1 26 . 1 1 3 3 GLU HG2 H 1 2.20 0.025 . 1 . . . . . . . . 6313 1 27 . 1 1 3 3 GLU HG3 H 1 2.20 0.025 . 1 . . . . . . . . 6313 1 28 . 1 1 3 3 GLU C C 13 178.9 0.4 . 1 . . . . . . . . 6313 1 29 . 1 1 4 4 VAL N N 15 120.0 0.4 . 1 . . . . . . . . 6313 1 30 . 1 1 4 4 VAL H H 1 7.48 0.025 . 1 . . . . . . . . 6313 1 31 . 1 1 4 4 VAL CA C 13 65.6 0.4 . 1 . . . . . . . . 6313 1 32 . 1 1 4 4 VAL HA H 1 3.67 0.025 . 1 . . . . . . . . 6313 1 33 . 1 1 4 4 VAL CB C 13 31.3 0.4 . 1 . . . . . . . . 6313 1 34 . 1 1 4 4 VAL HB H 1 1.55 0.025 . 1 . . . . . . . . 6313 1 35 . 1 1 4 4 VAL HG11 H 1 0.68 0.025 . 2 . . . . . . . . 6313 1 36 . 1 1 4 4 VAL HG12 H 1 0.68 0.025 . 2 . . . . . . . . 6313 1 37 . 1 1 4 4 VAL HG13 H 1 0.68 0.025 . 2 . . . . . . . . 6313 1 38 . 1 1 4 4 VAL HG21 H 1 0.80 0.025 . 2 . . . . . . . . 6313 1 39 . 1 1 4 4 VAL HG22 H 1 0.80 0.025 . 2 . . . . . . . . 6313 1 40 . 1 1 4 4 VAL HG23 H 1 0.80 0.025 . 2 . . . . . . . . 6313 1 41 . 1 1 4 4 VAL CG1 C 13 20.4 0.4 . 1 . . . . . . . . 6313 1 42 . 1 1 4 4 VAL CG2 C 13 22.3 0.4 . 1 . . . . . . . . 6313 1 43 . 1 1 4 4 VAL C C 13 178.2 0.4 . 1 . . . . . . . . 6313 1 44 . 1 1 5 5 MET N N 15 118.0 0.4 . 1 . . . . . . . . 6313 1 45 . 1 1 5 5 MET H H 1 8.09 0.025 . 1 . . . . . . . . 6313 1 46 . 1 1 5 5 MET CA C 13 56.2 0.4 . 1 . . . . . . . . 6313 1 47 . 1 1 5 5 MET HA H 1 4.33 0.025 . 1 . . . . . . . . 6313 1 48 . 1 1 5 5 MET CB C 13 29.4 0.4 . 1 . . . . . . . . 6313 1 49 . 1 1 5 5 MET HB2 H 1 1.67 0.025 . 2 . . . . . . . . 6313 1 50 . 1 1 5 5 MET HB3 H 1 1.86 0.025 . 2 . . . . . . . . 6313 1 51 . 1 1 5 5 MET CG C 13 31.6 0.4 . 1 . . . . . . . . 6313 1 52 . 1 1 5 5 MET HG2 H 1 2.35 0.025 . 2 . . . . . . . . 6313 1 53 . 1 1 5 5 MET HG3 H 1 2.16 0.025 . 2 . . . . . . . . 6313 1 54 . 1 1 5 5 MET HE1 H 1 2.01 0.025 . 1 . . . . . . . . 6313 1 55 . 1 1 5 5 MET HE2 H 1 2.01 0.025 . 1 . . . . . . . . 6313 1 56 . 1 1 5 5 MET HE3 H 1 2.01 0.025 . 1 . . . . . . . . 6313 1 57 . 1 1 5 5 MET CE C 13 16.4 0.4 . 1 . . . . . . . . 6313 1 58 . 1 1 5 5 MET C C 13 179.4 0.4 . 1 . . . . . . . . 6313 1 59 . 1 1 6 6 LYS N N 15 120.2 0.4 . 1 . . . . . . . . 6313 1 60 . 1 1 6 6 LYS H H 1 8.01 0.025 . 1 . . . . . . . . 6313 1 61 . 1 1 6 6 LYS CA C 13 59.2 0.4 . 1 . . . . . . . . 6313 1 62 . 1 1 6 6 LYS HA H 1 4.00 0.025 . 1 . . . . . . . . 6313 1 63 . 1 1 6 6 LYS CB C 13 31.7 0.4 . 1 . . . . . . . . 6313 1 64 . 1 1 6 6 LYS HB2 H 1 1.84 0.025 . 1 . . . . . . . . 6313 1 65 . 1 1 6 6 LYS HB3 H 1 1.84 0.025 . 1 . . . . . . . . 6313 1 66 . 1 1 6 6 LYS C C 13 178.9 0.4 . 1 . . . . . . . . 6313 1 67 . 1 1 7 7 ASN N N 15 119.3 0.4 . 1 . . . . . . . . 6313 1 68 . 1 1 7 7 ASN H H 1 7.68 0.025 . 1 . . . . . . . . 6313 1 69 . 1 1 7 7 ASN CA C 13 56.1 0.4 . 1 . . . . . . . . 6313 1 70 . 1 1 7 7 ASN HA H 1 4.58 0.025 . 1 . . . . . . . . 6313 1 71 . 1 1 7 7 ASN CB C 13 38.7 0.4 . 1 . . . . . . . . 6313 1 72 . 1 1 7 7 ASN HB2 H 1 2.92 0.025 . 1 . . . . . . . . 6313 1 73 . 1 1 7 7 ASN HB3 H 1 2.92 0.025 . 1 . . . . . . . . 6313 1 74 . 1 1 7 7 ASN ND2 N 15 114.6 0.4 . 1 . . . . . . . . 6313 1 75 . 1 1 7 7 ASN HD21 H 1 7.86 0.025 . 2 . . . . . . . . 6313 1 76 . 1 1 7 7 ASN HD22 H 1 7.32 0.025 . 2 . . . . . . . . 6313 1 77 . 1 1 7 7 ASN C C 13 179.5 0.4 . 1 . . . . . . . . 6313 1 78 . 1 1 8 8 LEU N N 15 122.2 0.4 . 1 . . . . . . . . 6313 1 79 . 1 1 8 8 LEU H H 1 9.20 0.025 . 1 . . . . . . . . 6313 1 80 . 1 1 8 8 LEU CA C 13 58.5 0.4 . 1 . . . . . . . . 6313 1 81 . 1 1 8 8 LEU HA H 1 3.87 0.025 . 1 . . . . . . . . 6313 1 82 . 1 1 8 8 LEU CB C 13 41.2 0.4 . 1 . . . . . . . . 6313 1 83 . 1 1 8 8 LEU HB2 H 1 2.17 0.025 . 2 . . . . . . . . 6313 1 84 . 1 1 8 8 LEU HB3 H 1 1.44 0.025 . 2 . . . . . . . . 6313 1 85 . 1 1 8 8 LEU CG C 13 26.6 0.4 . 1 . . . . . . . . 6313 1 86 . 1 1 8 8 LEU HG H 1 1.92 0.025 . 1 . . . . . . . . 6313 1 87 . 1 1 8 8 LEU HD11 H 1 0.87 0.025 . 2 . . . . . . . . 6313 1 88 . 1 1 8 8 LEU HD12 H 1 0.87 0.025 . 2 . . . . . . . . 6313 1 89 . 1 1 8 8 LEU HD13 H 1 0.87 0.025 . 2 . . . . . . . . 6313 1 90 . 1 1 8 8 LEU HD21 H 1 0.83 0.025 . 2 . . . . . . . . 6313 1 91 . 1 1 8 8 LEU HD22 H 1 0.83 0.025 . 2 . . . . . . . . 6313 1 92 . 1 1 8 8 LEU HD23 H 1 0.83 0.025 . 2 . . . . . . . . 6313 1 93 . 1 1 8 8 LEU CD1 C 13 26.6 0.4 . 1 . . . . . . . . 6313 1 94 . 1 1 8 8 LEU CD2 C 13 25.0 0.4 . 1 . . . . . . . . 6313 1 95 . 1 1 8 8 LEU C C 13 178.6 0.4 . 1 . . . . . . . . 6313 1 96 . 1 1 9 9 SER N N 15 114.5 0.4 . 1 . . . . . . . . 6313 1 97 . 1 1 9 9 SER H H 1 8.43 0.025 . 1 . . . . . . . . 6313 1 98 . 1 1 9 9 SER CA C 13 62.5 0.4 . 1 . . . . . . . . 6313 1 99 . 1 1 9 9 SER HA H 1 4.08 0.025 . 1 . . . . . . . . 6313 1 100 . 1 1 9 9 SER CB C 13 63.1 0.4 . 1 . . . . . . . . 6313 1 101 . 1 1 9 9 SER HB2 H 1 4.32 0.025 . 1 . . . . . . . . 6313 1 102 . 1 1 9 9 SER HB3 H 1 4.32 0.025 . 1 . . . . . . . . 6313 1 103 . 1 1 9 9 SER C C 13 175.0 0.4 . 1 . . . . . . . . 6313 1 104 . 1 1 10 10 LEU N N 15 122.2 0.4 . 1 . . . . . . . . 6313 1 105 . 1 1 10 10 LEU H H 1 8.16 0.025 . 1 . . . . . . . . 6313 1 106 . 1 1 10 10 LEU CA C 13 57.5 0.4 . 1 . . . . . . . . 6313 1 107 . 1 1 10 10 LEU HA H 1 4.15 0.025 . 1 . . . . . . . . 6313 1 108 . 1 1 10 10 LEU CB C 13 42.0 0.4 . 1 . . . . . . . . 6313 1 109 . 1 1 10 10 LEU HB2 H 1 1.82 0.025 . 2 . . . . . . . . 6313 1 110 . 1 1 10 10 LEU HB3 H 1 1.72 0.025 . 2 . . . . . . . . 6313 1 111 . 1 1 10 10 LEU CG C 13 26.7 0.4 . 1 . . . . . . . . 6313 1 112 . 1 1 10 10 LEU HG H 1 1.56 0.025 . 1 . . . . . . . . 6313 1 113 . 1 1 10 10 LEU HD11 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 114 . 1 1 10 10 LEU HD12 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 115 . 1 1 10 10 LEU HD13 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 116 . 1 1 10 10 LEU HD21 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 117 . 1 1 10 10 LEU HD22 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 118 . 1 1 10 10 LEU HD23 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 119 . 1 1 10 10 LEU CD1 C 13 24.2 0.4 . 1 . . . . . . . . 6313 1 120 . 1 1 10 10 LEU CD2 C 13 24.1 0.4 . 1 . . . . . . . . 6313 1 121 . 1 1 10 10 LEU C C 13 179.7 0.4 . 1 . . . . . . . . 6313 1 122 . 1 1 11 11 ASN N N 15 115.0 0.4 . 1 . . . . . . . . 6313 1 123 . 1 1 11 11 ASN H H 1 7.57 0.025 . 1 . . . . . . . . 6313 1 124 . 1 1 11 11 ASN CA C 13 56.9 0.4 . 1 . . . . . . . . 6313 1 125 . 1 1 11 11 ASN HA H 1 4.26 0.025 . 1 . . . . . . . . 6313 1 126 . 1 1 11 11 ASN CB C 13 38.7 0.4 . 1 . . . . . . . . 6313 1 127 . 1 1 11 11 ASN HB2 H 1 2.07 0.025 . 2 . . . . . . . . 6313 1 128 . 1 1 11 11 ASN HB3 H 1 1.91 0.025 . 2 . . . . . . . . 6313 1 129 . 1 1 11 11 ASN ND2 N 15 115.3 0.4 . 1 . . . . . . . . 6313 1 130 . 1 1 11 11 ASN HD21 H 1 7.42 0.025 . 2 . . . . . . . . 6313 1 131 . 1 1 11 11 ASN HD22 H 1 7.07 0.025 . 2 . . . . . . . . 6313 1 132 . 1 1 11 11 ASN C C 13 176.9 0.4 . 1 . . . . . . . . 6313 1 133 . 1 1 12 12 PHE N N 15 123.3 0.4 . 1 . . . . . . . . 6313 1 134 . 1 1 12 12 PHE H H 1 9.02 0.025 . 1 . . . . . . . . 6313 1 135 . 1 1 12 12 PHE CA C 13 60.9 0.4 . 1 . . . . . . . . 6313 1 136 . 1 1 12 12 PHE HA H 1 4.07 0.025 . 1 . . . . . . . . 6313 1 137 . 1 1 12 12 PHE CB C 13 40.0 0.4 . 1 . . . . . . . . 6313 1 138 . 1 1 12 12 PHE HB2 H 1 3.05 0.025 . 2 . . . . . . . . 6313 1 139 . 1 1 12 12 PHE HB3 H 1 3.23 0.025 . 2 . . . . . . . . 6313 1 140 . 1 1 12 12 PHE HD1 H 1 6.65 0.025 . 1 . . . . . . . . 6313 1 141 . 1 1 12 12 PHE HD2 H 1 6.65 0.025 . 1 . . . . . . . . 6313 1 142 . 1 1 12 12 PHE HE1 H 1 6.90 0.025 . 1 . . . . . . . . 6313 1 143 . 1 1 12 12 PHE HE2 H 1 6.90 0.025 . 1 . . . . . . . . 6313 1 144 . 1 1 12 12 PHE CD1 C 13 132.6 0.4 . 1 . . . . . . . . 6313 1 145 . 1 1 12 12 PHE CE1 C 13 131.2 0.4 . 1 . . . . . . . . 6313 1 146 . 1 1 12 12 PHE CZ C 13 131.4 0.4 . 1 . . . . . . . . 6313 1 147 . 1 1 12 12 PHE HZ H 1 7.28 0.025 . 1 . . . . . . . . 6313 1 148 . 1 1 12 12 PHE C C 13 175.6 0.4 . 1 . . . . . . . . 6313 1 149 . 1 1 13 13 GLY N N 15 99.1 0.4 . 1 . . . . . . . . 6313 1 150 . 1 1 13 13 GLY H H 1 7.43 0.025 . 1 . . . . . . . . 6313 1 151 . 1 1 13 13 GLY CA C 13 44.9 0.4 . 1 . . . . . . . . 6313 1 152 . 1 1 13 13 GLY HA2 H 1 3.67 0.025 . 2 . . . . . . . . 6313 1 153 . 1 1 13 13 GLY HA3 H 1 3.93 0.025 . 2 . . . . . . . . 6313 1 154 . 1 1 13 13 GLY C C 13 175.3 0.4 . 1 . . . . . . . . 6313 1 155 . 1 1 14 14 LYS N N 15 121.4 0.4 . 1 . . . . . . . . 6313 1 156 . 1 1 14 14 LYS H H 1 6.92 0.025 . 1 . . . . . . . . 6313 1 157 . 1 1 14 14 LYS CA C 13 59.5 0.4 . 1 . . . . . . . . 6313 1 158 . 1 1 14 14 LYS HA H 1 3.94 0.025 . 1 . . . . . . . . 6313 1 159 . 1 1 14 14 LYS CB C 13 32.2 0.4 . 1 . . . . . . . . 6313 1 160 . 1 1 14 14 LYS HB2 H 1 1.90 0.025 . 2 . . . . . . . . 6313 1 161 . 1 1 14 14 LYS HB3 H 1 1.83 0.025 . 2 . . . . . . . . 6313 1 162 . 1 1 14 14 LYS CG C 13 24.9 0.4 . 1 . . . . . . . . 6313 1 163 . 1 1 14 14 LYS HG2 H 1 1.65 0.025 . 2 . . . . . . . . 6313 1 164 . 1 1 14 14 LYS HG3 H 1 1.50 0.025 . 2 . . . . . . . . 6313 1 165 . 1 1 14 14 LYS CD C 13 28.8 0.4 . 1 . . . . . . . . 6313 1 166 . 1 1 14 14 LYS HD2 H 1 1.70 0.025 . 1 . . . . . . . . 6313 1 167 . 1 1 14 14 LYS HD3 H 1 1.70 0.025 . 1 . . . . . . . . 6313 1 168 . 1 1 14 14 LYS CE C 13 41.6 0.4 . 1 . . . . . . . . 6313 1 169 . 1 1 14 14 LYS HE2 H 1 2.88 0.025 . 2 . . . . . . . . 6313 1 170 . 1 1 14 14 LYS HE3 H 1 2.80 0.025 . 2 . . . . . . . . 6313 1 171 . 1 1 14 14 LYS C C 13 177.8 0.4 . 1 . . . . . . . . 6313 1 172 . 1 1 15 15 ALA N N 15 119.0 0.4 . 1 . . . . . . . . 6313 1 173 . 1 1 15 15 ALA H H 1 8.10 0.025 . 1 . . . . . . . . 6313 1 174 . 1 1 15 15 ALA CA C 13 51.3 0.4 . 1 . . . . . . . . 6313 1 175 . 1 1 15 15 ALA HA H 1 4.67 0.025 . 1 . . . . . . . . 6313 1 176 . 1 1 15 15 ALA HB1 H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 177 . 1 1 15 15 ALA HB2 H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 178 . 1 1 15 15 ALA HB3 H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 179 . 1 1 15 15 ALA CB C 13 16.8 0.4 . 1 . . . . . . . . 6313 1 180 . 1 1 15 15 ALA C C 13 176.9 0.4 . 1 . . . . . . . . 6313 1 181 . 1 1 16 16 LEU N N 15 121.3 0.4 . 1 . . . . . . . . 6313 1 182 . 1 1 16 16 LEU H H 1 7.37 0.025 . 1 . . . . . . . . 6313 1 183 . 1 1 16 16 LEU CA C 13 59.1 0.4 . 1 . . . . . . . . 6313 1 184 . 1 1 16 16 LEU HA H 1 3.37 0.025 . 1 . . . . . . . . 6313 1 185 . 1 1 16 16 LEU CB C 13 41.0 0.4 . 1 . . . . . . . . 6313 1 186 . 1 1 16 16 LEU HB2 H 1 1.27 0.025 . 2 . . . . . . . . 6313 1 187 . 1 1 16 16 LEU HB3 H 1 1.57 0.025 . 2 . . . . . . . . 6313 1 188 . 1 1 16 16 LEU CG C 13 26.2 0.4 . 1 . . . . . . . . 6313 1 189 . 1 1 16 16 LEU HG H 1 1.20 0.025 . 1 . . . . . . . . 6313 1 190 . 1 1 16 16 LEU HD11 H 1 0.24 0.025 . 2 . . . . . . . . 6313 1 191 . 1 1 16 16 LEU HD12 H 1 0.24 0.025 . 2 . . . . . . . . 6313 1 192 . 1 1 16 16 LEU HD13 H 1 0.24 0.025 . 2 . . . . . . . . 6313 1 193 . 1 1 16 16 LEU HD21 H 1 0.35 0.025 . 2 . . . . . . . . 6313 1 194 . 1 1 16 16 LEU HD22 H 1 0.35 0.025 . 2 . . . . . . . . 6313 1 195 . 1 1 16 16 LEU HD23 H 1 0.35 0.025 . 2 . . . . . . . . 6313 1 196 . 1 1 16 16 LEU CD1 C 13 22.9 0.4 . 1 . . . . . . . . 6313 1 197 . 1 1 16 16 LEU CD2 C 13 24.7 0.4 . 1 . . . . . . . . 6313 1 198 . 1 1 16 16 LEU C C 13 177.6 0.4 . 1 . . . . . . . . 6313 1 199 . 1 1 17 17 ASP N N 15 117.1 0.4 . 1 . . . . . . . . 6313 1 200 . 1 1 17 17 ASP H H 1 8.80 0.025 . 1 . . . . . . . . 6313 1 201 . 1 1 17 17 ASP CA C 13 57.4 0.4 . 1 . . . . . . . . 6313 1 202 . 1 1 17 17 ASP HA H 1 4.21 0.025 . 1 . . . . . . . . 6313 1 203 . 1 1 17 17 ASP CB C 13 39.4 0.4 . 1 . . . . . . . . 6313 1 204 . 1 1 17 17 ASP HB2 H 1 2.51 0.025 . 2 . . . . . . . . 6313 1 205 . 1 1 17 17 ASP HB3 H 1 2.57 0.025 . 2 . . . . . . . . 6313 1 206 . 1 1 17 17 ASP C C 13 178.9 0.4 . 1 . . . . . . . . 6313 1 207 . 1 1 18 18 GLU N N 15 120.4 0.4 . 1 . . . . . . . . 6313 1 208 . 1 1 18 18 GLU H H 1 7.63 0.025 . 1 . . . . . . . . 6313 1 209 . 1 1 18 18 GLU CA C 13 58.9 0.4 . 1 . . . . . . . . 6313 1 210 . 1 1 18 18 GLU HA H 1 4.00 0.025 . 1 . . . . . . . . 6313 1 211 . 1 1 18 18 GLU CB C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 212 . 1 1 18 18 GLU HB2 H 1 2.06 0.025 . 2 . . . . . . . . 6313 1 213 . 1 1 18 18 GLU HB3 H 1 1.96 0.025 . 2 . . . . . . . . 6313 1 214 . 1 1 18 18 GLU CG C 13 35.7 0.4 . 1 . . . . . . . . 6313 1 215 . 1 1 18 18 GLU HG2 H 1 2.26 0.025 . 2 . . . . . . . . 6313 1 216 . 1 1 18 18 GLU HG3 H 1 2.11 0.025 . 2 . . . . . . . . 6313 1 217 . 1 1 18 18 GLU C C 13 178.9 0.4 . 1 . . . . . . . . 6313 1 218 . 1 1 19 19 CYS N N 15 117.1 0.4 . 1 . . . . . . . . 6313 1 219 . 1 1 19 19 CYS H H 1 7.85 0.025 . 1 . . . . . . . . 6313 1 220 . 1 1 19 19 CYS CA C 13 59.4 0.4 . 1 . . . . . . . . 6313 1 221 . 1 1 19 19 CYS HA H 1 4.16 0.025 . 1 . . . . . . . . 6313 1 222 . 1 1 19 19 CYS CB C 13 41.0 0.4 . 1 . . . . . . . . 6313 1 223 . 1 1 19 19 CYS HB2 H 1 3.05 0.025 . 2 . . . . . . . . 6313 1 224 . 1 1 19 19 CYS HB3 H 1 2.51 0.025 . 2 . . . . . . . . 6313 1 225 . 1 1 19 19 CYS C C 13 176.0 0.4 . 1 . . . . . . . . 6313 1 226 . 1 1 20 20 LYS N N 15 119.2 0.4 . 1 . . . . . . . . 6313 1 227 . 1 1 20 20 LYS H H 1 8.72 0.025 . 1 . . . . . . . . 6313 1 228 . 1 1 20 20 LYS CA C 13 60.0 0.4 . 1 . . . . . . . . 6313 1 229 . 1 1 20 20 LYS HA H 1 3.62 0.025 . 1 . . . . . . . . 6313 1 230 . 1 1 20 20 LYS CB C 13 32.2 0.4 . 1 . . . . . . . . 6313 1 231 . 1 1 20 20 LYS HB2 H 1 1.93 0.025 . 2 . . . . . . . . 6313 1 232 . 1 1 20 20 LYS HB3 H 1 1.78 0.025 . 2 . . . . . . . . 6313 1 233 . 1 1 20 20 LYS CG C 13 25.3 0.4 . 1 . . . . . . . . 6313 1 234 . 1 1 20 20 LYS HG2 H 1 1.20 0.025 . 2 . . . . . . . . 6313 1 235 . 1 1 20 20 LYS HG3 H 1 1.42 0.025 . 2 . . . . . . . . 6313 1 236 . 1 1 20 20 LYS CD C 13 29.6 0.4 . 1 . . . . . . . . 6313 1 237 . 1 1 20 20 LYS HD2 H 1 1.58 0.025 . 2 . . . . . . . . 6313 1 238 . 1 1 20 20 LYS HD3 H 1 1.56 0.025 . 2 . . . . . . . . 6313 1 239 . 1 1 20 20 LYS CE C 13 41.3 0.4 . 1 . . . . . . . . 6313 1 240 . 1 1 20 20 LYS HE2 H 1 2.79 0.025 . 2 . . . . . . . . 6313 1 241 . 1 1 20 20 LYS HE3 H 1 2.72 0.025 . 2 . . . . . . . . 6313 1 242 . 1 1 20 20 LYS C C 13 178.3 0.4 . 1 . . . . . . . . 6313 1 243 . 1 1 21 21 LYS N N 15 116.9 0.4 . 1 . . . . . . . . 6313 1 244 . 1 1 21 21 LYS H H 1 7.50 0.025 . 1 . . . . . . . . 6313 1 245 . 1 1 21 21 LYS CA C 13 58.3 0.4 . 1 . . . . . . . . 6313 1 246 . 1 1 21 21 LYS HA H 1 4.09 0.025 . 1 . . . . . . . . 6313 1 247 . 1 1 21 21 LYS CB C 13 32.2 0.4 . 1 . . . . . . . . 6313 1 248 . 1 1 21 21 LYS HB2 H 1 1.89 0.025 . 1 . . . . . . . . 6313 1 249 . 1 1 21 21 LYS HB3 H 1 1.89 0.025 . 1 . . . . . . . . 6313 1 250 . 1 1 21 21 LYS CG C 13 24.6 0.4 . 1 . . . . . . . . 6313 1 251 . 1 1 21 21 LYS HG2 H 1 1.49 0.025 . 2 . . . . . . . . 6313 1 252 . 1 1 21 21 LYS HG3 H 1 1.38 0.025 . 2 . . . . . . . . 6313 1 253 . 1 1 21 21 LYS CD C 13 28.7 0.4 . 1 . . . . . . . . 6313 1 254 . 1 1 21 21 LYS HD2 H 1 1.63 0.025 . 1 . . . . . . . . 6313 1 255 . 1 1 21 21 LYS HD3 H 1 1.63 0.025 . 1 . . . . . . . . 6313 1 256 . 1 1 21 21 LYS CE C 13 41.6 0.4 . 1 . . . . . . . . 6313 1 257 . 1 1 21 21 LYS HE2 H 1 2.91 0.025 . 2 . . . . . . . . 6313 1 258 . 1 1 21 21 LYS HE3 H 1 2.81 0.025 . 2 . . . . . . . . 6313 1 259 . 1 1 21 21 LYS C C 13 179.6 0.4 . 1 . . . . . . . . 6313 1 260 . 1 1 22 22 GLU N N 15 118.8 0.4 . 1 . . . . . . . . 6313 1 261 . 1 1 22 22 GLU H H 1 8.51 0.025 . 1 . . . . . . . . 6313 1 262 . 1 1 22 22 GLU CA C 13 58.8 0.4 . 1 . . . . . . . . 6313 1 263 . 1 1 22 22 GLU HA H 1 3.96 0.025 . 1 . . . . . . . . 6313 1 264 . 1 1 22 22 GLU CB C 13 30.2 0.4 . 1 . . . . . . . . 6313 1 265 . 1 1 22 22 GLU HB2 H 1 2.06 0.025 . 2 . . . . . . . . 6313 1 266 . 1 1 22 22 GLU HB3 H 1 1.97 0.025 . 2 . . . . . . . . 6313 1 267 . 1 1 22 22 GLU CG C 13 35.9 0.4 . 1 . . . . . . . . 6313 1 268 . 1 1 22 22 GLU HG2 H 1 2.21 0.025 . 2 . . . . . . . . 6313 1 269 . 1 1 22 22 GLU HG3 H 1 2.41 0.025 . 2 . . . . . . . . 6313 1 270 . 1 1 22 22 GLU C C 13 178.5 0.4 . 1 . . . . . . . . 6313 1 271 . 1 1 23 23 MET N N 15 113.2 0.4 . 1 . . . . . . . . 6313 1 272 . 1 1 23 23 MET H H 1 7.91 0.025 . 1 . . . . . . . . 6313 1 273 . 1 1 23 23 MET CA C 13 54.9 0.4 . 1 . . . . . . . . 6313 1 274 . 1 1 23 23 MET HA H 1 4.52 0.025 . 1 . . . . . . . . 6313 1 275 . 1 1 23 23 MET CB C 13 32.7 0.4 . 1 . . . . . . . . 6313 1 276 . 1 1 23 23 MET HB2 H 1 1.79 0.025 . 2 . . . . . . . . 6313 1 277 . 1 1 23 23 MET HB3 H 1 2.28 0.025 . 2 . . . . . . . . 6313 1 278 . 1 1 23 23 MET CG C 13 33.0 0.4 . 1 . . . . . . . . 6313 1 279 . 1 1 23 23 MET HG2 H 1 2.45 0.025 . 2 . . . . . . . . 6313 1 280 . 1 1 23 23 MET HG3 H 1 2.64 0.025 . 2 . . . . . . . . 6313 1 281 . 1 1 23 23 MET HE1 H 1 2.04 0.025 . 1 . . . . . . . . 6313 1 282 . 1 1 23 23 MET HE2 H 1 2.04 0.025 . 1 . . . . . . . . 6313 1 283 . 1 1 23 23 MET HE3 H 1 2.04 0.025 . 1 . . . . . . . . 6313 1 284 . 1 1 23 23 MET CE C 13 17.2 0.4 . 1 . . . . . . . . 6313 1 285 . 1 1 23 23 MET C C 13 174.3 0.4 . 1 . . . . . . . . 6313 1 286 . 1 1 24 24 THR N N 15 114.9 0.4 . 1 . . . . . . . . 6313 1 287 . 1 1 24 24 THR H H 1 7.43 0.025 . 1 . . . . . . . . 6313 1 288 . 1 1 24 24 THR CA C 13 62.0 0.4 . 1 . . . . . . . . 6313 1 289 . 1 1 24 24 THR HA H 1 3.80 0.025 . 1 . . . . . . . . 6313 1 290 . 1 1 24 24 THR CB C 13 67.1 0.4 . 1 . . . . . . . . 6313 1 291 . 1 1 24 24 THR HB H 1 4.39 0.025 . 1 . . . . . . . . 6313 1 292 . 1 1 24 24 THR HG21 H 1 1.19 0.025 . 1 . . . . . . . . 6313 1 293 . 1 1 24 24 THR HG22 H 1 1.19 0.025 . 1 . . . . . . . . 6313 1 294 . 1 1 24 24 THR HG23 H 1 1.19 0.025 . 1 . . . . . . . . 6313 1 295 . 1 1 24 24 THR CG2 C 13 22.2 0.4 . 1 . . . . . . . . 6313 1 296 . 1 1 24 24 THR C C 13 173.7 0.4 . 1 . . . . . . . . 6313 1 297 . 1 1 25 25 LEU N N 15 119.2 0.4 . 1 . . . . . . . . 6313 1 298 . 1 1 25 25 LEU H H 1 8.34 0.025 . 1 . . . . . . . . 6313 1 299 . 1 1 25 25 LEU CA C 13 52.6 0.4 . 1 . . . . . . . . 6313 1 300 . 1 1 25 25 LEU HA H 1 4.69 0.025 . 1 . . . . . . . . 6313 1 301 . 1 1 25 25 LEU CB C 13 42.3 0.4 . 1 . . . . . . . . 6313 1 302 . 1 1 25 25 LEU HB2 H 1 1.61 0.025 . 2 . . . . . . . . 6313 1 303 . 1 1 25 25 LEU HB3 H 1 1.58 0.025 . 2 . . . . . . . . 6313 1 304 . 1 1 25 25 LEU CG C 13 26.6 0.4 . 1 . . . . . . . . 6313 1 305 . 1 1 25 25 LEU HG H 1 1.58 0.025 . 1 . . . . . . . . 6313 1 306 . 1 1 25 25 LEU HD11 H 1 0.74 0.025 . 2 . . . . . . . . 6313 1 307 . 1 1 25 25 LEU HD12 H 1 0.74 0.025 . 2 . . . . . . . . 6313 1 308 . 1 1 25 25 LEU HD13 H 1 0.74 0.025 . 2 . . . . . . . . 6313 1 309 . 1 1 25 25 LEU HD21 H 1 0.79 0.025 . 2 . . . . . . . . 6313 1 310 . 1 1 25 25 LEU HD22 H 1 0.79 0.025 . 2 . . . . . . . . 6313 1 311 . 1 1 25 25 LEU HD23 H 1 0.79 0.025 . 2 . . . . . . . . 6313 1 312 . 1 1 25 25 LEU CD1 C 13 24.9 0.4 . 1 . . . . . . . . 6313 1 313 . 1 1 25 25 LEU CD2 C 13 21.7 0.4 . 1 . . . . . . . . 6313 1 314 . 1 1 25 25 LEU C C 13 177.0 0.4 . 1 . . . . . . . . 6313 1 315 . 1 1 26 26 THR N N 15 113.6 0.4 . 1 . . . . . . . . 6313 1 316 . 1 1 26 26 THR H H 1 9.30 0.025 . 1 . . . . . . . . 6313 1 317 . 1 1 26 26 THR CA C 13 60.7 0.4 . 1 . . . . . . . . 6313 1 318 . 1 1 26 26 THR HA H 1 4.47 0.025 . 1 . . . . . . . . 6313 1 319 . 1 1 26 26 THR CB C 13 71.0 0.4 . 1 . . . . . . . . 6313 1 320 . 1 1 26 26 THR HB H 1 4.53 0.025 . 1 . . . . . . . . 6313 1 321 . 1 1 26 26 THR HG21 H 1 1.38 0.025 . 1 . . . . . . . . 6313 1 322 . 1 1 26 26 THR HG22 H 1 1.38 0.025 . 1 . . . . . . . . 6313 1 323 . 1 1 26 26 THR HG23 H 1 1.38 0.025 . 1 . . . . . . . . 6313 1 324 . 1 1 26 26 THR CG2 C 13 20.8 0.4 . 1 . . . . . . . . 6313 1 325 . 1 1 26 26 THR C C 13 174.1 0.4 . 1 . . . . . . . . 6313 1 326 . 1 1 27 27 ASP N N 15 116.4 0.4 . 1 . . . . . . . . 6313 1 327 . 1 1 27 27 ASP H H 1 8.43 0.025 . 1 . . . . . . . . 6313 1 328 . 1 1 27 27 ASP CA C 13 55.5 0.4 . 1 . . . . . . . . 6313 1 329 . 1 1 27 27 ASP HA H 1 4.29 0.025 . 1 . . . . . . . . 6313 1 330 . 1 1 27 27 ASP CB C 13 39.8 0.4 . 1 . . . . . . . . 6313 1 331 . 1 1 27 27 ASP HB2 H 1 2.55 0.025 . 2 . . . . . . . . 6313 1 332 . 1 1 27 27 ASP HB3 H 1 2.83 0.025 . 2 . . . . . . . . 6313 1 333 . 1 1 27 27 ASP C C 13 177.4 0.4 . 1 . . . . . . . . 6313 1 334 . 1 1 28 28 ALA N N 15 124.3 0.4 . 1 . . . . . . . . 6313 1 335 . 1 1 28 28 ALA H H 1 8.23 0.025 . 1 . . . . . . . . 6313 1 336 . 1 1 28 28 ALA CA C 13 54.6 0.4 . 1 . . . . . . . . 6313 1 337 . 1 1 28 28 ALA HA H 1 4.12 0.025 . 1 . . . . . . . . 6313 1 338 . 1 1 28 28 ALA HB1 H 1 1.32 0.025 . 1 . . . . . . . . 6313 1 339 . 1 1 28 28 ALA HB2 H 1 1.32 0.025 . 1 . . . . . . . . 6313 1 340 . 1 1 28 28 ALA HB3 H 1 1.32 0.025 . 1 . . . . . . . . 6313 1 341 . 1 1 28 28 ALA CB C 13 17.9 0.4 . 1 . . . . . . . . 6313 1 342 . 1 1 28 28 ALA C C 13 179.8 0.4 . 1 . . . . . . . . 6313 1 343 . 1 1 29 29 ILE N N 15 108.0 0.4 . 1 . . . . . . . . 6313 1 344 . 1 1 29 29 ILE H H 1 7.11 0.025 . 1 . . . . . . . . 6313 1 345 . 1 1 29 29 ILE CA C 13 63.0 0.4 . 1 . . . . . . . . 6313 1 346 . 1 1 29 29 ILE HA H 1 4.16 0.025 . 1 . . . . . . . . 6313 1 347 . 1 1 29 29 ILE CB C 13 37.6 0.4 . 1 . . . . . . . . 6313 1 348 . 1 1 29 29 ILE HB H 1 2.24 0.025 . 1 . . . . . . . . 6313 1 349 . 1 1 29 29 ILE HG21 H 1 0.94 0.025 . 1 . . . . . . . . 6313 1 350 . 1 1 29 29 ILE HG22 H 1 0.94 0.025 . 1 . . . . . . . . 6313 1 351 . 1 1 29 29 ILE HG23 H 1 0.94 0.025 . 1 . . . . . . . . 6313 1 352 . 1 1 29 29 ILE CG2 C 13 18.0 0.4 . 1 . . . . . . . . 6313 1 353 . 1 1 29 29 ILE CG1 C 13 24.1 0.4 . 1 . . . . . . . . 6313 1 354 . 1 1 29 29 ILE HG12 H 1 1.27 0.025 . 2 . . . . . . . . 6313 1 355 . 1 1 29 29 ILE HG13 H 1 1.57 0.025 . 2 . . . . . . . . 6313 1 356 . 1 1 29 29 ILE HD11 H 1 0.76 0.025 . 1 . . . . . . . . 6313 1 357 . 1 1 29 29 ILE HD12 H 1 0.76 0.025 . 1 . . . . . . . . 6313 1 358 . 1 1 29 29 ILE HD13 H 1 0.76 0.025 . 1 . . . . . . . . 6313 1 359 . 1 1 29 29 ILE CD1 C 13 15.6 0.4 . 1 . . . . . . . . 6313 1 360 . 1 1 29 29 ILE C C 13 177.4 0.4 . 1 . . . . . . . . 6313 1 361 . 1 1 30 30 ASN N N 15 120.9 0.4 . 1 . . . . . . . . 6313 1 362 . 1 1 30 30 ASN H H 1 7.79 0.025 . 1 . . . . . . . . 6313 1 363 . 1 1 30 30 ASN CA C 13 56.4 0.4 . 1 . . . . . . . . 6313 1 364 . 1 1 30 30 ASN HA H 1 4.14 0.025 . 1 . . . . . . . . 6313 1 365 . 1 1 30 30 ASN CB C 13 36.7 0.4 . 1 . . . . . . . . 6313 1 366 . 1 1 30 30 ASN HB2 H 1 2.86 0.025 . 2 . . . . . . . . 6313 1 367 . 1 1 30 30 ASN HB3 H 1 2.62 0.025 . 2 . . . . . . . . 6313 1 368 . 1 1 30 30 ASN ND2 N 15 110.1 0.4 . 1 . . . . . . . . 6313 1 369 . 1 1 30 30 ASN HD21 H 1 7.54 0.025 . 2 . . . . . . . . 6313 1 370 . 1 1 30 30 ASN HD22 H 1 7.09 0.025 . 2 . . . . . . . . 6313 1 371 . 1 1 30 30 ASN C C 13 177.6 0.4 . 1 . . . . . . . . 6313 1 372 . 1 1 31 31 GLU N N 15 118.3 0.4 . 1 . . . . . . . . 6313 1 373 . 1 1 31 31 GLU H H 1 7.73 0.025 . 1 . . . . . . . . 6313 1 374 . 1 1 31 31 GLU CA C 13 58.8 0.4 . 1 . . . . . . . . 6313 1 375 . 1 1 31 31 GLU HA H 1 3.99 0.025 . 1 . . . . . . . . 6313 1 376 . 1 1 31 31 GLU CB C 13 29.6 0.4 . 1 . . . . . . . . 6313 1 377 . 1 1 31 31 GLU HB2 H 1 2.05 0.025 . 1 . . . . . . . . 6313 1 378 . 1 1 31 31 GLU HB3 H 1 2.05 0.025 . 1 . . . . . . . . 6313 1 379 . 1 1 31 31 GLU CG C 13 35.6 0.4 . 1 . . . . . . . . 6313 1 380 . 1 1 31 31 GLU HG2 H 1 2.27 0.025 . 2 . . . . . . . . 6313 1 381 . 1 1 31 31 GLU HG3 H 1 2.39 0.025 . 2 . . . . . . . . 6313 1 382 . 1 1 31 31 GLU C C 13 178.3 0.4 . 1 . . . . . . . . 6313 1 383 . 1 1 32 32 ASP N N 15 118.3 0.4 . 1 . . . . . . . . 6313 1 384 . 1 1 32 32 ASP H H 1 7.29 0.025 . 1 . . . . . . . . 6313 1 385 . 1 1 32 32 ASP CA C 13 56.5 0.4 . 1 . . . . . . . . 6313 1 386 . 1 1 32 32 ASP HA H 1 4.51 0.025 . 1 . . . . . . . . 6313 1 387 . 1 1 32 32 ASP CB C 13 40.6 0.4 . 1 . . . . . . . . 6313 1 388 . 1 1 32 32 ASP HB2 H 1 3.08 0.025 . 2 . . . . . . . . 6313 1 389 . 1 1 32 32 ASP HB3 H 1 2.39 0.025 . 2 . . . . . . . . 6313 1 390 . 1 1 32 32 ASP C C 13 176.8 0.4 . 1 . . . . . . . . 6313 1 391 . 1 1 33 33 PHE N N 15 114.9 0.4 . 1 . . . . . . . . 6313 1 392 . 1 1 33 33 PHE H H 1 7.73 0.025 . 1 . . . . . . . . 6313 1 393 . 1 1 33 33 PHE CA C 13 62.6 0.4 . 1 . . . . . . . . 6313 1 394 . 1 1 33 33 PHE HA H 1 4.04 0.025 . 1 . . . . . . . . 6313 1 395 . 1 1 33 33 PHE CB C 13 38.4 0.4 . 1 . . . . . . . . 6313 1 396 . 1 1 33 33 PHE HB2 H 1 2.88 0.025 . 2 . . . . . . . . 6313 1 397 . 1 1 33 33 PHE HB3 H 1 3.01 0.025 . 2 . . . . . . . . 6313 1 398 . 1 1 33 33 PHE HD1 H 1 7.22 0.025 . 1 . . . . . . . . 6313 1 399 . 1 1 33 33 PHE HD2 H 1 7.22 0.025 . 1 . . . . . . . . 6313 1 400 . 1 1 33 33 PHE HE1 H 1 6.99 0.025 . 1 . . . . . . . . 6313 1 401 . 1 1 33 33 PHE HE2 H 1 6.99 0.025 . 1 . . . . . . . . 6313 1 402 . 1 1 33 33 PHE CD1 C 13 132.2 0.4 . 1 . . . . . . . . 6313 1 403 . 1 1 33 33 PHE CE1 C 13 131.1 0.4 . 1 . . . . . . . . 6313 1 404 . 1 1 33 33 PHE CZ C 13 129.3 0.4 . 1 . . . . . . . . 6313 1 405 . 1 1 33 33 PHE HZ H 1 7.01 0.025 . 1 . . . . . . . . 6313 1 406 . 1 1 33 33 PHE C C 13 179.1 0.4 . 1 . . . . . . . . 6313 1 407 . 1 1 34 34 TYR N N 15 119.6 0.4 . 1 . . . . . . . . 6313 1 408 . 1 1 34 34 TYR H H 1 8.49 0.025 . 1 . . . . . . . . 6313 1 409 . 1 1 34 34 TYR CA C 13 60.0 0.4 . 1 . . . . . . . . 6313 1 410 . 1 1 34 34 TYR HA H 1 4.34 0.025 . 1 . . . . . . . . 6313 1 411 . 1 1 34 34 TYR CB C 13 37.5 0.4 . 1 . . . . . . . . 6313 1 412 . 1 1 34 34 TYR HB2 H 1 3.08 0.025 . 2 . . . . . . . . 6313 1 413 . 1 1 34 34 TYR HB3 H 1 2.97 0.025 . 2 . . . . . . . . 6313 1 414 . 1 1 34 34 TYR HD1 H 1 7.04 0.025 . 1 . . . . . . . . 6313 1 415 . 1 1 34 34 TYR HD2 H 1 7.04 0.025 . 1 . . . . . . . . 6313 1 416 . 1 1 34 34 TYR HE1 H 1 6.77 0.025 . 1 . . . . . . . . 6313 1 417 . 1 1 34 34 TYR HE2 H 1 6.77 0.025 . 1 . . . . . . . . 6313 1 418 . 1 1 34 34 TYR CD1 C 13 133.5 0.4 . 1 . . . . . . . . 6313 1 419 . 1 1 34 34 TYR CE1 C 13 118.5 0.4 . 1 . . . . . . . . 6313 1 420 . 1 1 34 34 TYR C C 13 177.9 0.4 . 1 . . . . . . . . 6313 1 421 . 1 1 35 35 ASN N N 15 113.7 0.4 . 1 . . . . . . . . 6313 1 422 . 1 1 35 35 ASN H H 1 7.43 0.025 . 1 . . . . . . . . 6313 1 423 . 1 1 35 35 ASN CA C 13 52.7 0.4 . 1 . . . . . . . . 6313 1 424 . 1 1 35 35 ASN HA H 1 4.45 0.025 . 1 . . . . . . . . 6313 1 425 . 1 1 35 35 ASN CB C 13 37.7 0.4 . 1 . . . . . . . . 6313 1 426 . 1 1 35 35 ASN HB2 H 1 1.76 0.025 . 2 . . . . . . . . 6313 1 427 . 1 1 35 35 ASN HB3 H 1 1.39 0.025 . 2 . . . . . . . . 6313 1 428 . 1 1 35 35 ASN ND2 N 15 115.4 0.4 . 1 . . . . . . . . 6313 1 429 . 1 1 35 35 ASN HD21 H 1 6.95 0.025 . 2 . . . . . . . . 6313 1 430 . 1 1 35 35 ASN HD22 H 1 7.22 0.025 . 2 . . . . . . . . 6313 1 431 . 1 1 35 35 ASN C C 13 174.3 0.4 . 1 . . . . . . . . 6313 1 432 . 1 1 36 36 PHE N N 15 120.7 0.4 . 1 . . . . . . . . 6313 1 433 . 1 1 36 36 PHE H H 1 6.88 0.025 . 1 . . . . . . . . 6313 1 434 . 1 1 36 36 PHE CA C 13 62.7 0.4 . 1 . . . . . . . . 6313 1 435 . 1 1 36 36 PHE HA H 1 3.37 0.025 . 1 . . . . . . . . 6313 1 436 . 1 1 36 36 PHE CB C 13 40.0 0.4 . 1 . . . . . . . . 6313 1 437 . 1 1 36 36 PHE HB2 H 1 3.12 0.025 . 2 . . . . . . . . 6313 1 438 . 1 1 36 36 PHE HB3 H 1 2.15 0.025 . 2 . . . . . . . . 6313 1 439 . 1 1 36 36 PHE HD1 H 1 5.47 0.025 . 1 . . . . . . . . 6313 1 440 . 1 1 36 36 PHE HD2 H 1 5.47 0.025 . 1 . . . . . . . . 6313 1 441 . 1 1 36 36 PHE HE1 H 1 6.12 0.025 . 1 . . . . . . . . 6313 1 442 . 1 1 36 36 PHE HE2 H 1 6.12 0.025 . 1 . . . . . . . . 6313 1 443 . 1 1 36 36 PHE CD1 C 13 132.1 0.4 . 1 . . . . . . . . 6313 1 444 . 1 1 36 36 PHE CE1 C 13 130.1 0.4 . 1 . . . . . . . . 6313 1 445 . 1 1 36 36 PHE CZ C 13 128.8 0.4 . 1 . . . . . . . . 6313 1 446 . 1 1 36 36 PHE HZ H 1 6.69 0.025 . 1 . . . . . . . . 6313 1 447 . 1 1 36 36 PHE C C 13 176.1 0.4 . 1 . . . . . . . . 6313 1 448 . 1 1 37 37 TRP N N 15 112.0 0.4 . 1 . . . . . . . . 6313 1 449 . 1 1 37 37 TRP H H 1 8.35 0.025 . 1 . . . . . . . . 6313 1 450 . 1 1 37 37 TRP CA C 13 55.3 0.4 . 1 . . . . . . . . 6313 1 451 . 1 1 37 37 TRP HA H 1 4.69 0.025 . 1 . . . . . . . . 6313 1 452 . 1 1 37 37 TRP CB C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 453 . 1 1 37 37 TRP HB2 H 1 3.77 0.025 . 2 . . . . . . . . 6313 1 454 . 1 1 37 37 TRP HB3 H 1 2.91 0.025 . 2 . . . . . . . . 6313 1 455 . 1 1 37 37 TRP CD1 C 13 128.5 0.4 . 1 . . . . . . . . 6313 1 456 . 1 1 37 37 TRP CE3 C 13 122.2 0.4 . 1 . . . . . . . . 6313 1 457 . 1 1 37 37 TRP NE1 N 15 127.2 0.4 . 1 . . . . . . . . 6313 1 458 . 1 1 37 37 TRP HD1 H 1 7.37 0.025 . 1 . . . . . . . . 6313 1 459 . 1 1 37 37 TRP HE3 H 1 7.38 0.025 . 1 . . . . . . . . 6313 1 460 . 1 1 37 37 TRP CZ3 C 13 122.1 0.4 . 1 . . . . . . . . 6313 1 461 . 1 1 37 37 TRP CZ2 C 13 114.7 0.4 . 1 . . . . . . . . 6313 1 462 . 1 1 37 37 TRP HE1 H 1 9.95 0.025 . 1 . . . . . . . . 6313 1 463 . 1 1 37 37 TRP HZ3 H 1 6.90 0.025 . 1 . . . . . . . . 6313 1 464 . 1 1 37 37 TRP CH2 C 13 123.9 0.4 . 1 . . . . . . . . 6313 1 465 . 1 1 37 37 TRP HZ2 H 1 7.30 0.025 . 1 . . . . . . . . 6313 1 466 . 1 1 37 37 TRP HH2 H 1 6.92 0.025 . 1 . . . . . . . . 6313 1 467 . 1 1 37 37 TRP C C 13 175.6 0.4 . 1 . . . . . . . . 6313 1 468 . 1 1 38 38 LYS N N 15 122.3 0.4 . 1 . . . . . . . . 6313 1 469 . 1 1 38 38 LYS H H 1 7.83 0.025 . 1 . . . . . . . . 6313 1 470 . 1 1 38 38 LYS CA C 13 56.3 0.4 . 1 . . . . . . . . 6313 1 471 . 1 1 38 38 LYS HA H 1 4.19 0.025 . 1 . . . . . . . . 6313 1 472 . 1 1 38 38 LYS CB C 13 32.0 0.4 . 1 . . . . . . . . 6313 1 473 . 1 1 38 38 LYS HB2 H 1 1.82 0.025 . 2 . . . . . . . . 6313 1 474 . 1 1 38 38 LYS HB3 H 1 1.72 0.025 . 2 . . . . . . . . 6313 1 475 . 1 1 38 38 LYS CG C 13 24.6 0.4 . 1 . . . . . . . . 6313 1 476 . 1 1 38 38 LYS HG2 H 1 1.42 0.025 . 2 . . . . . . . . 6313 1 477 . 1 1 38 38 LYS HG3 H 1 1.31 0.025 . 2 . . . . . . . . 6313 1 478 . 1 1 38 38 LYS CD C 13 29.0 0.4 . 1 . . . . . . . . 6313 1 479 . 1 1 38 38 LYS HD2 H 1 1.60 0.025 . 1 . . . . . . . . 6313 1 480 . 1 1 38 38 LYS HD3 H 1 1.60 0.025 . 1 . . . . . . . . 6313 1 481 . 1 1 38 38 LYS CE C 13 41.9 0.4 . 1 . . . . . . . . 6313 1 482 . 1 1 38 38 LYS HE2 H 1 2.97 0.025 . 1 . . . . . . . . 6313 1 483 . 1 1 38 38 LYS HE3 H 1 2.97 0.025 . 1 . . . . . . . . 6313 1 484 . 1 1 38 38 LYS C C 13 178.0 0.4 . 1 . . . . . . . . 6313 1 485 . 1 1 39 39 GLU N N 15 131.7 0.4 . 1 . . . . . . . . 6313 1 486 . 1 1 39 39 GLU H H 1 9.25 0.025 . 1 . . . . . . . . 6313 1 487 . 1 1 39 39 GLU CA C 13 57.9 0.4 . 1 . . . . . . . . 6313 1 488 . 1 1 39 39 GLU HA H 1 3.71 0.025 . 1 . . . . . . . . 6313 1 489 . 1 1 39 39 GLU CB C 13 28.7 0.4 . 1 . . . . . . . . 6313 1 490 . 1 1 39 39 GLU HB2 H 1 1.82 0.025 . 1 . . . . . . . . 6313 1 491 . 1 1 39 39 GLU HB3 H 1 1.82 0.025 . 1 . . . . . . . . 6313 1 492 . 1 1 39 39 GLU CG C 13 35.4 0.4 . 1 . . . . . . . . 6313 1 493 . 1 1 39 39 GLU HG2 H 1 1.96 0.025 . 2 . . . . . . . . 6313 1 494 . 1 1 39 39 GLU HG3 H 1 2.02 0.025 . 2 . . . . . . . . 6313 1 495 . 1 1 39 39 GLU C C 13 177.4 0.4 . 1 . . . . . . . . 6313 1 496 . 1 1 40 40 GLY N N 15 114.3 0.4 . 1 . . . . . . . . 6313 1 497 . 1 1 40 40 GLY H H 1 9.01 0.025 . 1 . . . . . . . . 6313 1 498 . 1 1 40 40 GLY CA C 13 44.9 0.4 . 1 . . . . . . . . 6313 1 499 . 1 1 40 40 GLY HA2 H 1 4.01 0.025 . 2 . . . . . . . . 6313 1 500 . 1 1 40 40 GLY HA3 H 1 3.58 0.025 . 2 . . . . . . . . 6313 1 501 . 1 1 40 40 GLY C C 13 173.2 0.4 . 1 . . . . . . . . 6313 1 502 . 1 1 41 41 TYR N N 15 121.9 0.4 . 1 . . . . . . . . 6313 1 503 . 1 1 41 41 TYR H H 1 7.42 0.025 . 1 . . . . . . . . 6313 1 504 . 1 1 41 41 TYR CA C 13 58.3 0.4 . 1 . . . . . . . . 6313 1 505 . 1 1 41 41 TYR HA H 1 4.16 0.025 . 1 . . . . . . . . 6313 1 506 . 1 1 41 41 TYR CB C 13 39.6 0.4 . 1 . . . . . . . . 6313 1 507 . 1 1 41 41 TYR HB2 H 1 2.55 0.025 . 2 . . . . . . . . 6313 1 508 . 1 1 41 41 TYR HB3 H 1 2.79 0.025 . 2 . . . . . . . . 6313 1 509 . 1 1 41 41 TYR HD1 H 1 6.71 0.025 . 1 . . . . . . . . 6313 1 510 . 1 1 41 41 TYR HD2 H 1 6.71 0.025 . 1 . . . . . . . . 6313 1 511 . 1 1 41 41 TYR HE1 H 1 6.66 0.025 . 1 . . . . . . . . 6313 1 512 . 1 1 41 41 TYR HE2 H 1 6.66 0.025 . 1 . . . . . . . . 6313 1 513 . 1 1 41 41 TYR CD1 C 13 134.0 0.4 . 1 . . . . . . . . 6313 1 514 . 1 1 41 41 TYR CE1 C 13 118.2 0.4 . 1 . . . . . . . . 6313 1 515 . 1 1 41 41 TYR C C 13 174.4 0.4 . 1 . . . . . . . . 6313 1 516 . 1 1 42 42 GLU N N 15 128.9 0.4 . 1 . . . . . . . . 6313 1 517 . 1 1 42 42 GLU H H 1 7.69 0.025 . 1 . . . . . . . . 6313 1 518 . 1 1 42 42 GLU CA C 13 54.2 0.4 . 1 . . . . . . . . 6313 1 519 . 1 1 42 42 GLU HA H 1 4.16 0.025 . 1 . . . . . . . . 6313 1 520 . 1 1 42 42 GLU CB C 13 30.6 0.4 . 1 . . . . . . . . 6313 1 521 . 1 1 42 42 GLU HB2 H 1 1.50 0.025 . 2 . . . . . . . . 6313 1 522 . 1 1 42 42 GLU HB3 H 1 1.55 0.025 . 2 . . . . . . . . 6313 1 523 . 1 1 42 42 GLU CG C 13 35.4 0.4 . 1 . . . . . . . . 6313 1 524 . 1 1 42 42 GLU HG2 H 1 1.78 0.025 . 2 . . . . . . . . 6313 1 525 . 1 1 42 42 GLU HG3 H 1 2.02 0.025 . 2 . . . . . . . . 6313 1 526 . 1 1 42 42 GLU C C 13 173.9 0.4 . 1 . . . . . . . . 6313 1 527 . 1 1 43 43 ILE N N 15 124.4 0.4 . 1 . . . . . . . . 6313 1 528 . 1 1 43 43 ILE H H 1 8.21 0.025 . 1 . . . . . . . . 6313 1 529 . 1 1 43 43 ILE CA C 13 61.0 0.4 . 1 . . . . . . . . 6313 1 530 . 1 1 43 43 ILE HA H 1 3.78 0.025 . 1 . . . . . . . . 6313 1 531 . 1 1 43 43 ILE CB C 13 36.8 0.4 . 1 . . . . . . . . 6313 1 532 . 1 1 43 43 ILE HB H 1 1.51 0.025 . 1 . . . . . . . . 6313 1 533 . 1 1 43 43 ILE HG21 H 1 0.72 0.025 . 1 . . . . . . . . 6313 1 534 . 1 1 43 43 ILE HG22 H 1 0.72 0.025 . 1 . . . . . . . . 6313 1 535 . 1 1 43 43 ILE HG23 H 1 0.72 0.025 . 1 . . . . . . . . 6313 1 536 . 1 1 43 43 ILE CG2 C 13 18.8 0.4 . 1 . . . . . . . . 6313 1 537 . 1 1 43 43 ILE CG1 C 13 27.2 0.4 . 1 . . . . . . . . 6313 1 538 . 1 1 43 43 ILE HG12 H 1 0.85 0.025 . 2 . . . . . . . . 6313 1 539 . 1 1 43 43 ILE HG13 H 1 1.42 0.025 . 2 . . . . . . . . 6313 1 540 . 1 1 43 43 ILE HD11 H 1 0.42 0.025 . 1 . . . . . . . . 6313 1 541 . 1 1 43 43 ILE HD12 H 1 0.42 0.025 . 1 . . . . . . . . 6313 1 542 . 1 1 43 43 ILE HD13 H 1 0.42 0.025 . 1 . . . . . . . . 6313 1 543 . 1 1 43 43 ILE CD1 C 13 13.6 0.4 . 1 . . . . . . . . 6313 1 544 . 1 1 43 43 ILE C C 13 175.6 0.4 . 1 . . . . . . . . 6313 1 545 . 1 1 44 44 LYS N N 15 124.5 0.4 . 1 . . . . . . . . 6313 1 546 . 1 1 44 44 LYS H H 1 9.03 0.025 . 1 . . . . . . . . 6313 1 547 . 1 1 44 44 LYS CA C 13 55.8 0.4 . 1 . . . . . . . . 6313 1 548 . 1 1 44 44 LYS HA H 1 4.32 0.025 . 1 . . . . . . . . 6313 1 549 . 1 1 44 44 LYS CB C 13 34.4 0.4 . 1 . . . . . . . . 6313 1 550 . 1 1 44 44 LYS HB2 H 1 1.57 0.025 . 2 . . . . . . . . 6313 1 551 . 1 1 44 44 LYS HB3 H 1 1.72 0.025 . 2 . . . . . . . . 6313 1 552 . 1 1 44 44 LYS CG C 13 24.0 0.4 . 1 . . . . . . . . 6313 1 553 . 1 1 44 44 LYS HG2 H 1 1.16 0.025 . 1 . . . . . . . . 6313 1 554 . 1 1 44 44 LYS HG3 H 1 1.16 0.025 . 1 . . . . . . . . 6313 1 555 . 1 1 44 44 LYS CD C 13 28.5 0.4 . 1 . . . . . . . . 6313 1 556 . 1 1 44 44 LYS HD2 H 1 1.49 0.025 . 1 . . . . . . . . 6313 1 557 . 1 1 44 44 LYS HD3 H 1 1.49 0.025 . 1 . . . . . . . . 6313 1 558 . 1 1 44 44 LYS CE C 13 41.5 0.4 . 1 . . . . . . . . 6313 1 559 . 1 1 44 44 LYS HE2 H 1 2.80 0.025 . 1 . . . . . . . . 6313 1 560 . 1 1 44 44 LYS HE3 H 1 2.80 0.025 . 1 . . . . . . . . 6313 1 561 . 1 1 44 44 LYS C C 13 176.1 0.4 . 1 . . . . . . . . 6313 1 562 . 1 1 45 45 ASN N N 15 118.3 0.4 . 1 . . . . . . . . 6313 1 563 . 1 1 45 45 ASN H H 1 7.56 0.025 . 1 . . . . . . . . 6313 1 564 . 1 1 45 45 ASN CA C 13 53.0 0.4 . 1 . . . . . . . . 6313 1 565 . 1 1 45 45 ASN HA H 1 4.66 0.025 . 1 . . . . . . . . 6313 1 566 . 1 1 45 45 ASN CB C 13 38.6 0.4 . 1 . . . . . . . . 6313 1 567 . 1 1 45 45 ASN HB2 H 1 2.92 0.025 . 1 . . . . . . . . 6313 1 568 . 1 1 45 45 ASN HB3 H 1 2.92 0.025 . 1 . . . . . . . . 6313 1 569 . 1 1 45 45 ASN ND2 N 15 115.8 0.4 . 1 . . . . . . . . 6313 1 570 . 1 1 45 45 ASN HD21 H 1 8.19 0.025 . 2 . . . . . . . . 6313 1 571 . 1 1 45 45 ASN HD22 H 1 7.25 0.025 . 2 . . . . . . . . 6313 1 572 . 1 1 45 45 ASN C C 13 175.5 0.4 . 1 . . . . . . . . 6313 1 573 . 1 1 46 46 ARG N N 15 128.2 0.4 . 1 . . . . . . . . 6313 1 574 . 1 1 46 46 ARG H H 1 9.20 0.025 . 1 . . . . . . . . 6313 1 575 . 1 1 46 46 ARG CA C 13 59.6 0.4 . 1 . . . . . . . . 6313 1 576 . 1 1 46 46 ARG HA H 1 3.72 0.025 . 1 . . . . . . . . 6313 1 577 . 1 1 46 46 ARG CB C 13 29.4 0.4 . 1 . . . . . . . . 6313 1 578 . 1 1 46 46 ARG HB2 H 1 1.89 0.025 . 2 . . . . . . . . 6313 1 579 . 1 1 46 46 ARG HB3 H 1 1.74 0.025 . 2 . . . . . . . . 6313 1 580 . 1 1 46 46 ARG CG C 13 27.5 0.4 . 1 . . . . . . . . 6313 1 581 . 1 1 46 46 ARG HG2 H 1 1.59 0.025 . 2 . . . . . . . . 6313 1 582 . 1 1 46 46 ARG HG3 H 1 1.31 0.025 . 2 . . . . . . . . 6313 1 583 . 1 1 46 46 ARG CD C 13 42.2 0.4 . 1 . . . . . . . . 6313 1 584 . 1 1 46 46 ARG HD2 H 1 3.29 0.025 . 2 . . . . . . . . 6313 1 585 . 1 1 46 46 ARG HD3 H 1 3.07 0.025 . 2 . . . . . . . . 6313 1 586 . 1 1 46 46 ARG NE N 15 84.8 0.4 . 1 . . . . . . . . 6313 1 587 . 1 1 46 46 ARG HE H 1 9.45 0.025 . 1 . . . . . . . . 6313 1 588 . 1 1 46 46 ARG HH11 H 1 6.78 0.025 . 1 . . . . . . . . 6313 1 589 . 1 1 46 46 ARG HH12 H 1 6.78 0.025 . 1 . . . . . . . . 6313 1 590 . 1 1 46 46 ARG HH21 H 1 7.08 0.025 . 1 . . . . . . . . 6313 1 591 . 1 1 46 46 ARG HH22 H 1 7.08 0.025 . 1 . . . . . . . . 6313 1 592 . 1 1 46 46 ARG C C 13 178.3 0.4 . 1 . . . . . . . . 6313 1 593 . 1 1 47 47 GLU N N 15 115.7 0.4 . 1 . . . . . . . . 6313 1 594 . 1 1 47 47 GLU H H 1 8.85 0.025 . 1 . . . . . . . . 6313 1 595 . 1 1 47 47 GLU CA C 13 59.9 0.4 . 1 . . . . . . . . 6313 1 596 . 1 1 47 47 GLU HA H 1 3.93 0.025 . 1 . . . . . . . . 6313 1 597 . 1 1 47 47 GLU CB C 13 30.1 0.4 . 1 . . . . . . . . 6313 1 598 . 1 1 47 47 GLU HB2 H 1 1.93 0.025 . 2 . . . . . . . . 6313 1 599 . 1 1 47 47 GLU HB3 H 1 2.05 0.025 . 2 . . . . . . . . 6313 1 600 . 1 1 47 47 GLU CG C 13 37.3 0.4 . 1 . . . . . . . . 6313 1 601 . 1 1 47 47 GLU HG2 H 1 2.22 0.025 . 2 . . . . . . . . 6313 1 602 . 1 1 47 47 GLU HG3 H 1 2.50 0.025 . 2 . . . . . . . . 6313 1 603 . 1 1 47 47 GLU C C 13 178.2 0.4 . 1 . . . . . . . . 6313 1 604 . 1 1 48 48 THR N N 15 120.5 0.4 . 1 . . . . . . . . 6313 1 605 . 1 1 48 48 THR H H 1 7.84 0.025 . 1 . . . . . . . . 6313 1 606 . 1 1 48 48 THR CA C 13 66.2 0.4 . 1 . . . . . . . . 6313 1 607 . 1 1 48 48 THR HA H 1 4.33 0.025 . 1 . . . . . . . . 6313 1 608 . 1 1 48 48 THR CB C 13 66.4 0.4 . 1 . . . . . . . . 6313 1 609 . 1 1 48 48 THR HB H 1 3.88 0.025 . 1 . . . . . . . . 6313 1 610 . 1 1 48 48 THR HG21 H 1 0.93 0.025 . 1 . . . . . . . . 6313 1 611 . 1 1 48 48 THR HG22 H 1 0.93 0.025 . 1 . . . . . . . . 6313 1 612 . 1 1 48 48 THR HG23 H 1 0.93 0.025 . 1 . . . . . . . . 6313 1 613 . 1 1 48 48 THR CG2 C 13 22.8 0.4 . 1 . . . . . . . . 6313 1 614 . 1 1 48 48 THR C C 13 177.3 0.4 . 1 . . . . . . . . 6313 1 615 . 1 1 49 49 GLY N N 15 108.9 0.4 . 1 . . . . . . . . 6313 1 616 . 1 1 49 49 GLY H H 1 7.55 0.025 . 1 . . . . . . . . 6313 1 617 . 1 1 49 49 GLY CA C 13 47.5 0.4 . 1 . . . . . . . . 6313 1 618 . 1 1 49 49 GLY HA2 H 1 3.51 0.025 . 2 . . . . . . . . 6313 1 619 . 1 1 49 49 GLY HA3 H 1 4.49 0.025 . 2 . . . . . . . . 6313 1 620 . 1 1 49 49 GLY C C 13 175.7 0.4 . 1 . . . . . . . . 6313 1 621 . 1 1 50 50 CYS N N 15 117.9 0.4 . 1 . . . . . . . . 6313 1 622 . 1 1 50 50 CYS H H 1 7.96 0.025 . 1 . . . . . . . . 6313 1 623 . 1 1 50 50 CYS CA C 13 55.4 0.4 . 1 . . . . . . . . 6313 1 624 . 1 1 50 50 CYS HA H 1 4.62 0.025 . 1 . . . . . . . . 6313 1 625 . 1 1 50 50 CYS CB C 13 34.9 0.4 . 1 . . . . . . . . 6313 1 626 . 1 1 50 50 CYS HB2 H 1 3.17 0.025 . 2 . . . . . . . . 6313 1 627 . 1 1 50 50 CYS HB3 H 1 3.33 0.025 . 2 . . . . . . . . 6313 1 628 . 1 1 50 50 CYS C C 13 177.0 0.4 . 1 . . . . . . . . 6313 1 629 . 1 1 51 51 ALA N N 15 123.0 0.4 . 1 . . . . . . . . 6313 1 630 . 1 1 51 51 ALA H H 1 8.72 0.025 . 1 . . . . . . . . 6313 1 631 . 1 1 51 51 ALA CA C 13 55.7 0.4 . 1 . . . . . . . . 6313 1 632 . 1 1 51 51 ALA HA H 1 3.80 0.025 . 1 . . . . . . . . 6313 1 633 . 1 1 51 51 ALA HB1 H 1 1.56 0.025 . 1 . . . . . . . . 6313 1 634 . 1 1 51 51 ALA HB2 H 1 1.56 0.025 . 1 . . . . . . . . 6313 1 635 . 1 1 51 51 ALA HB3 H 1 1.56 0.025 . 1 . . . . . . . . 6313 1 636 . 1 1 51 51 ALA CB C 13 17.9 0.4 . 1 . . . . . . . . 6313 1 637 . 1 1 51 51 ALA C C 13 178.4 0.4 . 1 . . . . . . . . 6313 1 638 . 1 1 52 52 ILE N N 15 117.7 0.4 . 1 . . . . . . . . 6313 1 639 . 1 1 52 52 ILE H H 1 8.47 0.025 . 1 . . . . . . . . 6313 1 640 . 1 1 52 52 ILE CA C 13 66.2 0.4 . 1 . . . . . . . . 6313 1 641 . 1 1 52 52 ILE HA H 1 3.74 0.025 . 1 . . . . . . . . 6313 1 642 . 1 1 52 52 ILE CB C 13 37.7 0.4 . 1 . . . . . . . . 6313 1 643 . 1 1 52 52 ILE HB H 1 1.92 0.025 . 1 . . . . . . . . 6313 1 644 . 1 1 52 52 ILE HG21 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 645 . 1 1 52 52 ILE HG22 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 646 . 1 1 52 52 ILE HG23 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 647 . 1 1 52 52 ILE CG2 C 13 17.7 0.4 . 1 . . . . . . . . 6313 1 648 . 1 1 52 52 ILE CG1 C 13 30.4 0.4 . 1 . . . . . . . . 6313 1 649 . 1 1 52 52 ILE HG12 H 1 0.95 0.025 . 2 . . . . . . . . 6313 1 650 . 1 1 52 52 ILE HG13 H 1 2.27 0.025 . 2 . . . . . . . . 6313 1 651 . 1 1 52 52 ILE HD11 H 1 0.59 0.025 . 1 . . . . . . . . 6313 1 652 . 1 1 52 52 ILE HD12 H 1 0.59 0.025 . 1 . . . . . . . . 6313 1 653 . 1 1 52 52 ILE HD13 H 1 0.59 0.025 . 1 . . . . . . . . 6313 1 654 . 1 1 52 52 ILE CD1 C 13 13.3 0.4 . 1 . . . . . . . . 6313 1 655 . 1 1 52 52 ILE C C 13 177.5 0.4 . 1 . . . . . . . . 6313 1 656 . 1 1 53 53 MET N N 15 121.3 0.4 . 1 . . . . . . . . 6313 1 657 . 1 1 53 53 MET H H 1 8.03 0.025 . 1 . . . . . . . . 6313 1 658 . 1 1 53 53 MET CA C 13 59.5 0.4 . 1 . . . . . . . . 6313 1 659 . 1 1 53 53 MET HA H 1 4.13 0.025 . 1 . . . . . . . . 6313 1 660 . 1 1 53 53 MET CB C 13 32.7 0.4 . 1 . . . . . . . . 6313 1 661 . 1 1 53 53 MET HB2 H 1 2.41 0.025 . 2 . . . . . . . . 6313 1 662 . 1 1 53 53 MET HB3 H 1 2.34 0.025 . 2 . . . . . . . . 6313 1 663 . 1 1 53 53 MET CG C 13 30.7 0.4 . 1 . . . . . . . . 6313 1 664 . 1 1 53 53 MET HG2 H 1 2.69 0.025 . 2 . . . . . . . . 6313 1 665 . 1 1 53 53 MET HG3 H 1 2.42 0.025 . 2 . . . . . . . . 6313 1 666 . 1 1 53 53 MET HE1 H 1 2.06 0.025 . 1 . . . . . . . . 6313 1 667 . 1 1 53 53 MET HE2 H 1 2.06 0.025 . 1 . . . . . . . . 6313 1 668 . 1 1 53 53 MET HE3 H 1 2.06 0.025 . 1 . . . . . . . . 6313 1 669 . 1 1 53 53 MET CE C 13 16.2 0.4 . 1 . . . . . . . . 6313 1 670 . 1 1 53 53 MET C C 13 178.0 0.4 . 1 . . . . . . . . 6313 1 671 . 1 1 54 54 CYS N N 15 121.3 0.4 . 1 . . . . . . . . 6313 1 672 . 1 1 54 54 CYS H H 1 8.21 0.025 . 1 . . . . . . . . 6313 1 673 . 1 1 54 54 CYS CA C 13 59.5 0.4 . 1 . . . . . . . . 6313 1 674 . 1 1 54 54 CYS HA H 1 4.21 0.025 . 1 . . . . . . . . 6313 1 675 . 1 1 54 54 CYS CB C 13 43.0 0.4 . 1 . . . . . . . . 6313 1 676 . 1 1 54 54 CYS HB2 H 1 3.72 0.025 . 2 . . . . . . . . 6313 1 677 . 1 1 54 54 CYS HB3 H 1 3.26 0.025 . 2 . . . . . . . . 6313 1 678 . 1 1 54 54 CYS C C 13 175.5 0.4 . 1 . . . . . . . . 6313 1 679 . 1 1 55 55 LEU N N 15 123.9 0.4 . 1 . . . . . . . . 6313 1 680 . 1 1 55 55 LEU H H 1 8.84 0.025 . 1 . . . . . . . . 6313 1 681 . 1 1 55 55 LEU CA C 13 57.2 0.4 . 1 . . . . . . . . 6313 1 682 . 1 1 55 55 LEU HA H 1 3.64 0.025 . 1 . . . . . . . . 6313 1 683 . 1 1 55 55 LEU CB C 13 40.3 0.4 . 1 . . . . . . . . 6313 1 684 . 1 1 55 55 LEU HB2 H 1 1.48 0.025 . 2 . . . . . . . . 6313 1 685 . 1 1 55 55 LEU HB3 H 1 0.42 0.025 . 2 . . . . . . . . 6313 1 686 . 1 1 55 55 LEU CG C 13 25.9 0.4 . 1 . . . . . . . . 6313 1 687 . 1 1 55 55 LEU HG H 1 1.75 0.025 . 1 . . . . . . . . 6313 1 688 . 1 1 55 55 LEU HD11 H 1 0.52 0.025 . 2 . . . . . . . . 6313 1 689 . 1 1 55 55 LEU HD12 H 1 0.52 0.025 . 2 . . . . . . . . 6313 1 690 . 1 1 55 55 LEU HD13 H 1 0.52 0.025 . 2 . . . . . . . . 6313 1 691 . 1 1 55 55 LEU HD21 H 1 0.44 0.025 . 2 . . . . . . . . 6313 1 692 . 1 1 55 55 LEU HD22 H 1 0.44 0.025 . 2 . . . . . . . . 6313 1 693 . 1 1 55 55 LEU HD23 H 1 0.44 0.025 . 2 . . . . . . . . 6313 1 694 . 1 1 55 55 LEU CD1 C 13 26.4 0.4 . 1 . . . . . . . . 6313 1 695 . 1 1 55 55 LEU CD2 C 13 21.3 0.4 . 1 . . . . . . . . 6313 1 696 . 1 1 55 55 LEU C C 13 179.5 0.4 . 1 . . . . . . . . 6313 1 697 . 1 1 56 56 SER N N 15 113.7 0.4 . 1 . . . . . . . . 6313 1 698 . 1 1 56 56 SER H H 1 8.26 0.025 . 1 . . . . . . . . 6313 1 699 . 1 1 56 56 SER CA C 13 62.4 0.4 . 1 . . . . . . . . 6313 1 700 . 1 1 56 56 SER HA H 1 3.93 0.025 . 1 . . . . . . . . 6313 1 701 . 1 1 56 56 SER CB C 13 62.9 0.4 . 1 . . . . . . . . 6313 1 702 . 1 1 56 56 SER HB2 H 1 4.08 0.025 . 2 . . . . . . . . 6313 1 703 . 1 1 56 56 SER HB3 H 1 3.60 0.025 . 2 . . . . . . . . 6313 1 704 . 1 1 56 56 SER C C 13 176.3 0.4 . 1 . . . . . . . . 6313 1 705 . 1 1 57 57 THR N N 15 119.7 0.4 . 1 . . . . . . . . 6313 1 706 . 1 1 57 57 THR H H 1 8.14 0.025 . 1 . . . . . . . . 6313 1 707 . 1 1 57 57 THR CA C 13 66.4 0.4 . 1 . . . . . . . . 6313 1 708 . 1 1 57 57 THR HA H 1 4.08 0.025 . 1 . . . . . . . . 6313 1 709 . 1 1 57 57 THR CB C 13 68.2 0.4 . 1 . . . . . . . . 6313 1 710 . 1 1 57 57 THR HB H 1 4.41 0.025 . 1 . . . . . . . . 6313 1 711 . 1 1 57 57 THR HG21 H 1 1.19 0.025 . 1 . . . . . . . . 6313 1 712 . 1 1 57 57 THR HG22 H 1 1.19 0.025 . 1 . . . . . . . . 6313 1 713 . 1 1 57 57 THR HG23 H 1 1.19 0.025 . 1 . . . . . . . . 6313 1 714 . 1 1 57 57 THR CG2 C 13 20.6 0.4 . 1 . . . . . . . . 6313 1 715 . 1 1 57 57 THR C C 13 178.7 0.4 . 1 . . . . . . . . 6313 1 716 . 1 1 58 58 LYS N N 15 124.1 0.4 . 1 . . . . . . . . 6313 1 717 . 1 1 58 58 LYS H H 1 8.52 0.025 . 1 . . . . . . . . 6313 1 718 . 1 1 58 58 LYS CA C 13 58.9 0.4 . 1 . . . . . . . . 6313 1 719 . 1 1 58 58 LYS HA H 1 3.98 0.025 . 1 . . . . . . . . 6313 1 720 . 1 1 58 58 LYS CB C 13 32.0 0.4 . 1 . . . . . . . . 6313 1 721 . 1 1 58 58 LYS HB2 H 1 1.86 0.025 . 2 . . . . . . . . 6313 1 722 . 1 1 58 58 LYS HB3 H 1 1.70 0.025 . 2 . . . . . . . . 6313 1 723 . 1 1 58 58 LYS CG C 13 25.9 0.4 . 1 . . . . . . . . 6313 1 724 . 1 1 58 58 LYS HG2 H 1 1.46 0.025 . 2 . . . . . . . . 6313 1 725 . 1 1 58 58 LYS HG3 H 1 1.51 0.025 . 2 . . . . . . . . 6313 1 726 . 1 1 58 58 LYS CD C 13 28.6 0.4 . 1 . . . . . . . . 6313 1 727 . 1 1 58 58 LYS HD2 H 1 1.47 0.025 . 1 . . . . . . . . 6313 1 728 . 1 1 58 58 LYS HD3 H 1 1.47 0.025 . 1 . . . . . . . . 6313 1 729 . 1 1 58 58 LYS CE C 13 41.6 0.4 . 1 . . . . . . . . 6313 1 730 . 1 1 58 58 LYS HE2 H 1 2.79 0.025 . 2 . . . . . . . . 6313 1 731 . 1 1 58 58 LYS HE3 H 1 2.62 0.025 . 2 . . . . . . . . 6313 1 732 . 1 1 58 58 LYS C C 13 178.2 0.4 . 1 . . . . . . . . 6313 1 733 . 1 1 59 59 LEU N N 15 117.3 0.4 . 1 . . . . . . . . 6313 1 734 . 1 1 59 59 LEU H H 1 7.07 0.025 . 1 . . . . . . . . 6313 1 735 . 1 1 59 59 LEU CA C 13 54.1 0.4 . 1 . . . . . . . . 6313 1 736 . 1 1 59 59 LEU HA H 1 4.24 0.025 . 1 . . . . . . . . 6313 1 737 . 1 1 59 59 LEU CB C 13 42.3 0.4 . 1 . . . . . . . . 6313 1 738 . 1 1 59 59 LEU HB2 H 1 1.49 0.025 . 2 . . . . . . . . 6313 1 739 . 1 1 59 59 LEU HB3 H 1 1.47 0.025 . 2 . . . . . . . . 6313 1 740 . 1 1 59 59 LEU CG C 13 26.8 0.4 . 1 . . . . . . . . 6313 1 741 . 1 1 59 59 LEU HG H 1 1.51 0.025 . 1 . . . . . . . . 6313 1 742 . 1 1 59 59 LEU HD11 H 1 0.37 0.025 . 2 . . . . . . . . 6313 1 743 . 1 1 59 59 LEU HD12 H 1 0.37 0.025 . 2 . . . . . . . . 6313 1 744 . 1 1 59 59 LEU HD13 H 1 0.37 0.025 . 2 . . . . . . . . 6313 1 745 . 1 1 59 59 LEU HD21 H 1 0.90 0.025 . 2 . . . . . . . . 6313 1 746 . 1 1 59 59 LEU HD22 H 1 0.90 0.025 . 2 . . . . . . . . 6313 1 747 . 1 1 59 59 LEU HD23 H 1 0.90 0.025 . 2 . . . . . . . . 6313 1 748 . 1 1 59 59 LEU CD1 C 13 26.5 0.4 . 1 . . . . . . . . 6313 1 749 . 1 1 59 59 LEU CD2 C 13 22.4 0.4 . 1 . . . . . . . . 6313 1 750 . 1 1 59 59 LEU C C 13 175.4 0.4 . 1 . . . . . . . . 6313 1 751 . 1 1 60 60 ASN N N 15 115.4 0.4 . 1 . . . . . . . . 6313 1 752 . 1 1 60 60 ASN H H 1 8.10 0.025 . 1 . . . . . . . . 6313 1 753 . 1 1 60 60 ASN CA C 13 53.8 0.4 . 1 . . . . . . . . 6313 1 754 . 1 1 60 60 ASN HA H 1 4.58 0.025 . 1 . . . . . . . . 6313 1 755 . 1 1 60 60 ASN CB C 13 36.5 0.4 . 1 . . . . . . . . 6313 1 756 . 1 1 60 60 ASN HB2 H 1 2.71 0.025 . 2 . . . . . . . . 6313 1 757 . 1 1 60 60 ASN HB3 H 1 2.90 0.025 . 2 . . . . . . . . 6313 1 758 . 1 1 60 60 ASN ND2 N 15 112.5 0.4 . 1 . . . . . . . . 6313 1 759 . 1 1 60 60 ASN HD21 H 1 7.53 0.025 . 2 . . . . . . . . 6313 1 760 . 1 1 60 60 ASN HD22 H 1 6.74 0.025 . 2 . . . . . . . . 6313 1 761 . 1 1 60 60 ASN C C 13 175.1 0.4 . 1 . . . . . . . . 6313 1 762 . 1 1 61 61 MET N N 15 112.0 0.4 . 1 . . . . . . . . 6313 1 763 . 1 1 61 61 MET H H 1 8.27 0.025 . 1 . . . . . . . . 6313 1 764 . 1 1 61 61 MET CA C 13 56.6 0.4 . 1 . . . . . . . . 6313 1 765 . 1 1 61 61 MET HA H 1 4.25 0.025 . 1 . . . . . . . . 6313 1 766 . 1 1 61 61 MET CB C 13 34.8 0.4 . 1 . . . . . . . . 6313 1 767 . 1 1 61 61 MET HB2 H 1 1.86 0.025 . 2 . . . . . . . . 6313 1 768 . 1 1 61 61 MET HB3 H 1 2.25 0.025 . 2 . . . . . . . . 6313 1 769 . 1 1 61 61 MET CG C 13 33.1 0.4 . 1 . . . . . . . . 6313 1 770 . 1 1 61 61 MET HG2 H 1 2.16 0.025 . 2 . . . . . . . . 6313 1 771 . 1 1 61 61 MET HG3 H 1 2.39 0.025 . 2 . . . . . . . . 6313 1 772 . 1 1 61 61 MET HE1 H 1 1.64 0.025 . 1 . . . . . . . . 6313 1 773 . 1 1 61 61 MET HE2 H 1 1.64 0.025 . 1 . . . . . . . . 6313 1 774 . 1 1 61 61 MET HE3 H 1 1.64 0.025 . 1 . . . . . . . . 6313 1 775 . 1 1 61 61 MET CE C 13 16.4 0.4 . 1 . . . . . . . . 6313 1 776 . 1 1 61 61 MET C C 13 174.7 0.4 . 1 . . . . . . . . 6313 1 777 . 1 1 62 62 LEU N N 15 117.1 0.4 . 1 . . . . . . . . 6313 1 778 . 1 1 62 62 LEU H H 1 7.65 0.025 . 1 . . . . . . . . 6313 1 779 . 1 1 62 62 LEU CA C 13 52.7 0.4 . 1 . . . . . . . . 6313 1 780 . 1 1 62 62 LEU HA H 1 5.19 0.025 . 1 . . . . . . . . 6313 1 781 . 1 1 62 62 LEU CB C 13 43.5 0.4 . 1 . . . . . . . . 6313 1 782 . 1 1 62 62 LEU HB2 H 1 1.72 0.025 . 2 . . . . . . . . 6313 1 783 . 1 1 62 62 LEU HB3 H 1 1.23 0.025 . 2 . . . . . . . . 6313 1 784 . 1 1 62 62 LEU CG C 13 26.7 0.4 . 1 . . . . . . . . 6313 1 785 . 1 1 62 62 LEU HG H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 786 . 1 1 62 62 LEU HD11 H 1 0.88 0.025 . 2 . . . . . . . . 6313 1 787 . 1 1 62 62 LEU HD12 H 1 0.88 0.025 . 2 . . . . . . . . 6313 1 788 . 1 1 62 62 LEU HD13 H 1 0.88 0.025 . 2 . . . . . . . . 6313 1 789 . 1 1 62 62 LEU HD21 H 1 0.67 0.025 . 2 . . . . . . . . 6313 1 790 . 1 1 62 62 LEU HD22 H 1 0.67 0.025 . 2 . . . . . . . . 6313 1 791 . 1 1 62 62 LEU HD23 H 1 0.67 0.025 . 2 . . . . . . . . 6313 1 792 . 1 1 62 62 LEU CD1 C 13 25.1 0.4 . 1 . . . . . . . . 6313 1 793 . 1 1 62 62 LEU CD2 C 13 21.5 0.4 . 1 . . . . . . . . 6313 1 794 . 1 1 62 62 LEU C C 13 177.1 0.4 . 1 . . . . . . . . 6313 1 795 . 1 1 63 63 ASP N N 15 126.4 0.4 . 1 . . . . . . . . 6313 1 796 . 1 1 63 63 ASP H H 1 9.77 0.025 . 1 . . . . . . . . 6313 1 797 . 1 1 63 63 ASP CA C 13 52.1 0.4 . 1 . . . . . . . . 6313 1 798 . 1 1 63 63 ASP HA H 1 4.72 0.025 . 1 . . . . . . . . 6313 1 799 . 1 1 63 63 ASP CB C 13 39.5 0.4 . 1 . . . . . . . . 6313 1 800 . 1 1 63 63 ASP HB2 H 1 2.50 0.025 . 2 . . . . . . . . 6313 1 801 . 1 1 63 63 ASP HB3 H 1 3.45 0.025 . 2 . . . . . . . . 6313 1 802 . 1 1 63 63 ASP C C 13 175.9 0.4 . 1 . . . . . . . . 6313 1 803 . 1 1 64 64 PRO CD C 13 51.1 0.4 . 1 . . . . . . . . 6313 1 804 . 1 1 64 64 PRO CA C 13 65.1 0.4 . 1 . . . . . . . . 6313 1 805 . 1 1 64 64 PRO HA H 1 4.31 0.025 . 1 . . . . . . . . 6313 1 806 . 1 1 64 64 PRO CB C 13 31.6 0.4 . 1 . . . . . . . . 6313 1 807 . 1 1 64 64 PRO HB2 H 1 1.82 0.025 . 2 . . . . . . . . 6313 1 808 . 1 1 64 64 PRO HB3 H 1 2.41 0.025 . 2 . . . . . . . . 6313 1 809 . 1 1 64 64 PRO CG C 13 27.7 0.4 . 1 . . . . . . . . 6313 1 810 . 1 1 64 64 PRO HG2 H 1 1.93 0.025 . 2 . . . . . . . . 6313 1 811 . 1 1 64 64 PRO HG3 H 1 2.10 0.025 . 2 . . . . . . . . 6313 1 812 . 1 1 64 64 PRO HD2 H 1 3.94 0.025 . 2 . . . . . . . . 6313 1 813 . 1 1 64 64 PRO HD3 H 1 3.66 0.025 . 2 . . . . . . . . 6313 1 814 . 1 1 64 64 PRO C C 13 177.47 0.4 . 1 . . . . . . . . 6313 1 815 . 1 1 65 65 GLU N N 15 114.6 0.4 . 1 . . . . . . . . 6313 1 816 . 1 1 65 65 GLU H H 1 7.91 0.025 . 1 . . . . . . . . 6313 1 817 . 1 1 65 65 GLU CA C 13 55.6 0.4 . 1 . . . . . . . . 6313 1 818 . 1 1 65 65 GLU HA H 1 4.24 0.025 . 1 . . . . . . . . 6313 1 819 . 1 1 65 65 GLU CB C 13 29.7 0.4 . 1 . . . . . . . . 6313 1 820 . 1 1 65 65 GLU HB2 H 1 2.09 0.025 . 2 . . . . . . . . 6313 1 821 . 1 1 65 65 GLU HB3 H 1 2.01 0.025 . 2 . . . . . . . . 6313 1 822 . 1 1 65 65 GLU CG C 13 36.6 0.4 . 1 . . . . . . . . 6313 1 823 . 1 1 65 65 GLU HG2 H 1 2.13 0.025 . 1 . . . . . . . . 6313 1 824 . 1 1 65 65 GLU HG3 H 1 2.13 0.025 . 1 . . . . . . . . 6313 1 825 . 1 1 65 65 GLU C C 13 176.4 0.4 . 1 . . . . . . . . 6313 1 826 . 1 1 66 66 GLY N N 15 108.4 0.4 . 1 . . . . . . . . 6313 1 827 . 1 1 66 66 GLY H H 1 8.34 0.025 . 1 . . . . . . . . 6313 1 828 . 1 1 66 66 GLY CA C 13 45.1 0.4 . 1 . . . . . . . . 6313 1 829 . 1 1 66 66 GLY HA2 H 1 3.48 0.025 . 2 . . . . . . . . 6313 1 830 . 1 1 66 66 GLY HA3 H 1 4.10 0.025 . 2 . . . . . . . . 6313 1 831 . 1 1 66 66 GLY C C 13 172.8 0.4 . 1 . . . . . . . . 6313 1 832 . 1 1 67 67 ASN N N 15 118.1 0.4 . 1 . . . . . . . . 6313 1 833 . 1 1 67 67 ASN H H 1 8.05 0.025 . 1 . . . . . . . . 6313 1 834 . 1 1 67 67 ASN CA C 13 51.3 0.4 . 1 . . . . . . . . 6313 1 835 . 1 1 67 67 ASN HA H 1 5.16 0.025 . 1 . . . . . . . . 6313 1 836 . 1 1 67 67 ASN CB C 13 40.0 0.4 . 1 . . . . . . . . 6313 1 837 . 1 1 67 67 ASN HB2 H 1 2.75 0.025 . 2 . . . . . . . . 6313 1 838 . 1 1 67 67 ASN HB3 H 1 2.96 0.025 . 2 . . . . . . . . 6313 1 839 . 1 1 67 67 ASN ND2 N 15 114.6 0.4 . 1 . . . . . . . . 6313 1 840 . 1 1 67 67 ASN HD21 H 1 8.03 0.025 . 2 . . . . . . . . 6313 1 841 . 1 1 67 67 ASN HD22 H 1 6.65 0.025 . 2 . . . . . . . . 6313 1 842 . 1 1 67 67 ASN C C 13 175.1 0.4 . 1 . . . . . . . . 6313 1 843 . 1 1 68 68 LEU N N 15 124.5 0.4 . 1 . . . . . . . . 6313 1 844 . 1 1 68 68 LEU H H 1 10.72 0.025 . 1 . . . . . . . . 6313 1 845 . 1 1 68 68 LEU CA C 13 56.0 0.4 . 1 . . . . . . . . 6313 1 846 . 1 1 68 68 LEU HA H 1 4.41 0.025 . 1 . . . . . . . . 6313 1 847 . 1 1 68 68 LEU CB C 13 42.0 0.4 . 1 . . . . . . . . 6313 1 848 . 1 1 68 68 LEU HB2 H 1 1.68 0.025 . 2 . . . . . . . . 6313 1 849 . 1 1 68 68 LEU HB3 H 1 1.63 0.025 . 2 . . . . . . . . 6313 1 850 . 1 1 68 68 LEU CG C 13 25.8 0.4 . 1 . . . . . . . . 6313 1 851 . 1 1 68 68 LEU HG H 1 1.47 0.025 . 1 . . . . . . . . 6313 1 852 . 1 1 68 68 LEU HD11 H 1 0.63 0.025 . 2 . . . . . . . . 6313 1 853 . 1 1 68 68 LEU HD12 H 1 0.63 0.025 . 2 . . . . . . . . 6313 1 854 . 1 1 68 68 LEU HD13 H 1 0.63 0.025 . 2 . . . . . . . . 6313 1 855 . 1 1 68 68 LEU HD21 H 1 0.96 0.025 . 2 . . . . . . . . 6313 1 856 . 1 1 68 68 LEU HD22 H 1 0.96 0.025 . 2 . . . . . . . . 6313 1 857 . 1 1 68 68 LEU HD23 H 1 0.96 0.025 . 2 . . . . . . . . 6313 1 858 . 1 1 68 68 LEU CD1 C 13 26.5 0.4 . 1 . . . . . . . . 6313 1 859 . 1 1 68 68 LEU CD2 C 13 23.6 0.4 . 1 . . . . . . . . 6313 1 860 . 1 1 68 68 LEU C C 13 177.2 0.4 . 1 . . . . . . . . 6313 1 861 . 1 1 69 69 HIS N N 15 131.6 0.4 . 1 . . . . . . . . 6313 1 862 . 1 1 69 69 HIS H H 1 9.33 0.025 . 1 . . . . . . . . 6313 1 863 . 1 1 69 69 HIS CA C 13 56.3 0.4 . 1 . . . . . . . . 6313 1 864 . 1 1 69 69 HIS HA H 1 4.42 0.025 . 1 . . . . . . . . 6313 1 865 . 1 1 69 69 HIS CB C 13 31.1 0.4 . 1 . . . . . . . . 6313 1 866 . 1 1 69 69 HIS HB2 H 1 2.46 0.025 . 2 . . . . . . . . 6313 1 867 . 1 1 69 69 HIS HB3 H 1 3.11 0.025 . 2 . . . . . . . . 6313 1 868 . 1 1 69 69 HIS ND1 N 15 250.0 0.4 . 1 . . . . . . . . 6313 1 869 . 1 1 69 69 HIS CD2 C 13 117.7 0.4 . 1 . . . . . . . . 6313 1 870 . 1 1 69 69 HIS CE1 C 13 139.7 0.4 . 1 . . . . . . . . 6313 1 871 . 1 1 69 69 HIS NE2 N 15 165.0 0.4 . 1 . . . . . . . . 6313 1 872 . 1 1 69 69 HIS HD2 H 1 6.90 0.025 . 1 . . . . . . . . 6313 1 873 . 1 1 69 69 HIS HE1 H 1 7.59 0.025 . 1 . . . . . . . . 6313 1 874 . 1 1 69 69 HIS C C 13 175.0 0.4 . 1 . . . . . . . . 6313 1 875 . 1 1 70 70 HIS N N 15 127.6 0.4 . 1 . . . . . . . . 6313 1 876 . 1 1 70 70 HIS H H 1 8.94 0.025 . 1 . . . . . . . . 6313 1 877 . 1 1 70 70 HIS CA C 13 60.2 0.4 . 1 . . . . . . . . 6313 1 878 . 1 1 70 70 HIS HA H 1 3.97 0.025 . 1 . . . . . . . . 6313 1 879 . 1 1 70 70 HIS CB C 13 30.0 0.4 . 1 . . . . . . . . 6313 1 880 . 1 1 70 70 HIS HB2 H 1 3.07 0.025 . 2 . . . . . . . . 6313 1 881 . 1 1 70 70 HIS HB3 H 1 3.15 0.025 . 2 . . . . . . . . 6313 1 882 . 1 1 70 70 HIS ND1 N 15 250.0 0.4 . 1 . . . . . . . . 6313 1 883 . 1 1 70 70 HIS CD2 C 13 118.8 0.4 . 1 . . . . . . . . 6313 1 884 . 1 1 70 70 HIS HD1 H 1 9.49 0.025 . 1 . . . . . . . . 6313 1 885 . 1 1 70 70 HIS CE1 C 13 138.1 0.4 . 1 . . . . . . . . 6313 1 886 . 1 1 70 70 HIS NE2 N 15 165.0 0.4 . 1 . . . . . . . . 6313 1 887 . 1 1 70 70 HIS HD2 H 1 7.02 0.025 . 1 . . . . . . . . 6313 1 888 . 1 1 70 70 HIS HE1 H 1 7.72 0.025 . 1 . . . . . . . . 6313 1 889 . 1 1 70 70 HIS C C 13 176.7 0.4 . 1 . . . . . . . . 6313 1 890 . 1 1 71 71 GLY N N 15 107.3 0.4 . 1 . . . . . . . . 6313 1 891 . 1 1 71 71 GLY H H 1 8.45 0.025 . 1 . . . . . . . . 6313 1 892 . 1 1 71 71 GLY CA C 13 47.3 0.4 . 1 . . . . . . . . 6313 1 893 . 1 1 71 71 GLY HA2 H 1 3.85 0.025 . 2 . . . . . . . . 6313 1 894 . 1 1 71 71 GLY HA3 H 1 4.09 0.025 . 2 . . . . . . . . 6313 1 895 . 1 1 71 71 GLY C C 13 177.1 0.4 . 1 . . . . . . . . 6313 1 896 . 1 1 72 72 ASN N N 15 124.8 0.4 . 1 . . . . . . . . 6313 1 897 . 1 1 72 72 ASN H H 1 11.06 0.025 . 1 . . . . . . . . 6313 1 898 . 1 1 72 72 ASN CA C 13 55.1 0.4 . 1 . . . . . . . . 6313 1 899 . 1 1 72 72 ASN HA H 1 4.61 0.025 . 1 . . . . . . . . 6313 1 900 . 1 1 72 72 ASN CB C 13 36.4 0.4 . 1 . . . . . . . . 6313 1 901 . 1 1 72 72 ASN HB2 H 1 2.63 0.025 . 2 . . . . . . . . 6313 1 902 . 1 1 72 72 ASN HB3 H 1 2.70 0.025 . 2 . . . . . . . . 6313 1 903 . 1 1 72 72 ASN ND2 N 15 109.6 0.4 . 1 . . . . . . . . 6313 1 904 . 1 1 72 72 ASN HD21 H 1 7.33 0.025 . 2 . . . . . . . . 6313 1 905 . 1 1 72 72 ASN HD22 H 1 6.53 0.025 . 2 . . . . . . . . 6313 1 906 . 1 1 72 72 ASN C C 13 179.6 0.4 . 1 . . . . . . . . 6313 1 907 . 1 1 73 73 ALA N N 15 125.7 0.4 . 1 . . . . . . . . 6313 1 908 . 1 1 73 73 ALA H H 1 8.88 0.025 . 1 . . . . . . . . 6313 1 909 . 1 1 73 73 ALA CA C 13 55.4 0.4 . 1 . . . . . . . . 6313 1 910 . 1 1 73 73 ALA HA H 1 4.40 0.025 . 1 . . . . . . . . 6313 1 911 . 1 1 73 73 ALA HB1 H 1 1.51 0.025 . 1 . . . . . . . . 6313 1 912 . 1 1 73 73 ALA HB2 H 1 1.51 0.025 . 1 . . . . . . . . 6313 1 913 . 1 1 73 73 ALA HB3 H 1 1.51 0.025 . 1 . . . . . . . . 6313 1 914 . 1 1 73 73 ALA CB C 13 18.5 0.4 . 1 . . . . . . . . 6313 1 915 . 1 1 73 73 ALA C C 13 178.7 0.4 . 1 . . . . . . . . 6313 1 916 . 1 1 74 74 MET N N 15 118.0 0.4 . 1 . . . . . . . . 6313 1 917 . 1 1 74 74 MET H H 1 8.53 0.025 . 1 . . . . . . . . 6313 1 918 . 1 1 74 74 MET CA C 13 58.2 0.4 . 1 . . . . . . . . 6313 1 919 . 1 1 74 74 MET HA H 1 4.04 0.025 . 1 . . . . . . . . 6313 1 920 . 1 1 74 74 MET CB C 13 31.2 0.4 . 1 . . . . . . . . 6313 1 921 . 1 1 74 74 MET HB2 H 1 2.20 0.025 . 2 . . . . . . . . 6313 1 922 . 1 1 74 74 MET HB3 H 1 2.15 0.025 . 2 . . . . . . . . 6313 1 923 . 1 1 74 74 MET CG C 13 31.8 0.4 . 1 . . . . . . . . 6313 1 924 . 1 1 74 74 MET HG2 H 1 2.40 0.025 . 2 . . . . . . . . 6313 1 925 . 1 1 74 74 MET HG3 H 1 2.50 0.025 . 2 . . . . . . . . 6313 1 926 . 1 1 74 74 MET HE1 H 1 2.02 0.025 . 1 . . . . . . . . 6313 1 927 . 1 1 74 74 MET HE2 H 1 2.02 0.025 . 1 . . . . . . . . 6313 1 928 . 1 1 74 74 MET HE3 H 1 2.02 0.025 . 1 . . . . . . . . 6313 1 929 . 1 1 74 74 MET CE C 13 16.3 0.4 . 1 . . . . . . . . 6313 1 930 . 1 1 74 74 MET C C 13 177.8 0.4 . 1 . . . . . . . . 6313 1 931 . 1 1 75 75 GLU N N 15 117.3 0.4 . 1 . . . . . . . . 6313 1 932 . 1 1 75 75 GLU H H 1 7.81 0.025 . 1 . . . . . . . . 6313 1 933 . 1 1 75 75 GLU CA C 13 59.0 0.4 . 1 . . . . . . . . 6313 1 934 . 1 1 75 75 GLU HA H 1 3.96 0.025 . 1 . . . . . . . . 6313 1 935 . 1 1 75 75 GLU CB C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 936 . 1 1 75 75 GLU HB2 H 1 2.13 0.025 . 1 . . . . . . . . 6313 1 937 . 1 1 75 75 GLU HB3 H 1 2.13 0.025 . 1 . . . . . . . . 6313 1 938 . 1 1 75 75 GLU CG C 13 35.7 0.4 . 1 . . . . . . . . 6313 1 939 . 1 1 75 75 GLU HG2 H 1 2.39 0.025 . 2 . . . . . . . . 6313 1 940 . 1 1 75 75 GLU HG3 H 1 2.32 0.025 . 2 . . . . . . . . 6313 1 941 . 1 1 75 75 GLU C C 13 178.8 0.4 . 1 . . . . . . . . 6313 1 942 . 1 1 76 76 PHE N N 15 120.3 0.4 . 1 . . . . . . . . 6313 1 943 . 1 1 76 76 PHE H H 1 7.91 0.025 . 1 . . . . . . . . 6313 1 944 . 1 1 76 76 PHE CA C 13 61.3 0.4 . 1 . . . . . . . . 6313 1 945 . 1 1 76 76 PHE HA H 1 4.18 0.025 . 1 . . . . . . . . 6313 1 946 . 1 1 76 76 PHE CB C 13 39.2 0.4 . 1 . . . . . . . . 6313 1 947 . 1 1 76 76 PHE HB2 H 1 3.48 0.025 . 2 . . . . . . . . 6313 1 948 . 1 1 76 76 PHE HB3 H 1 3.29 0.025 . 2 . . . . . . . . 6313 1 949 . 1 1 76 76 PHE HD1 H 1 7.32 0.025 . 1 . . . . . . . . 6313 1 950 . 1 1 76 76 PHE HD2 H 1 7.32 0.025 . 1 . . . . . . . . 6313 1 951 . 1 1 76 76 PHE HE1 H 1 7.22 0.025 . 1 . . . . . . . . 6313 1 952 . 1 1 76 76 PHE HE2 H 1 7.22 0.025 . 1 . . . . . . . . 6313 1 953 . 1 1 76 76 PHE CD1 C 13 132.9 0.4 . 1 . . . . . . . . 6313 1 954 . 1 1 76 76 PHE CE1 C 13 132.2 0.4 . 1 . . . . . . . . 6313 1 955 . 1 1 76 76 PHE CZ C 13 129.2 0.4 . 1 . . . . . . . . 6313 1 956 . 1 1 76 76 PHE HZ H 1 7.07 0.025 . 1 . . . . . . . . 6313 1 957 . 1 1 76 76 PHE C C 13 176.1 0.4 . 1 . . . . . . . . 6313 1 958 . 1 1 77 77 ALA N N 15 119.6 0.4 . 1 . . . . . . . . 6313 1 959 . 1 1 77 77 ALA H H 1 8.54 0.025 . 1 . . . . . . . . 6313 1 960 . 1 1 77 77 ALA CA C 13 54.4 0.4 . 1 . . . . . . . . 6313 1 961 . 1 1 77 77 ALA HA H 1 3.87 0.025 . 1 . . . . . . . . 6313 1 962 . 1 1 77 77 ALA HB1 H 1 1.36 0.025 . 1 . . . . . . . . 6313 1 963 . 1 1 77 77 ALA HB2 H 1 1.36 0.025 . 1 . . . . . . . . 6313 1 964 . 1 1 77 77 ALA HB3 H 1 1.36 0.025 . 1 . . . . . . . . 6313 1 965 . 1 1 77 77 ALA CB C 13 16.5 0.4 . 1 . . . . . . . . 6313 1 966 . 1 1 77 77 ALA C C 13 179.6 0.4 . 1 . . . . . . . . 6313 1 967 . 1 1 78 78 LYS N N 15 116.1 0.4 . 1 . . . . . . . . 6313 1 968 . 1 1 78 78 LYS H H 1 8.33 0.025 . 1 . . . . . . . . 6313 1 969 . 1 1 78 78 LYS CA C 13 58.1 0.4 . 1 . . . . . . . . 6313 1 970 . 1 1 78 78 LYS HA H 1 4.55 0.025 . 1 . . . . . . . . 6313 1 971 . 1 1 78 78 LYS CB C 13 32.1 0.4 . 1 . . . . . . . . 6313 1 972 . 1 1 78 78 LYS HB2 H 1 1.70 0.025 . 2 . . . . . . . . 6313 1 973 . 1 1 78 78 LYS HB3 H 1 1.75 0.025 . 2 . . . . . . . . 6313 1 974 . 1 1 78 78 LYS CG C 13 24.8 0.4 . 1 . . . . . . . . 6313 1 975 . 1 1 78 78 LYS HG2 H 1 1.58 0.025 . 2 . . . . . . . . 6313 1 976 . 1 1 78 78 LYS HG3 H 1 1.27 0.025 . 2 . . . . . . . . 6313 1 977 . 1 1 78 78 LYS CD C 13 29.2 0.4 . 1 . . . . . . . . 6313 1 978 . 1 1 78 78 LYS HD2 H 1 1.62 0.025 . 2 . . . . . . . . 6313 1 979 . 1 1 78 78 LYS HD3 H 1 1.55 0.025 . 2 . . . . . . . . 6313 1 980 . 1 1 78 78 LYS CE C 13 41.3 0.4 . 1 . . . . . . . . 6313 1 981 . 1 1 78 78 LYS HE2 H 1 2.79 0.025 . 2 . . . . . . . . 6313 1 982 . 1 1 78 78 LYS HE3 H 1 2.81 0.025 . 2 . . . . . . . . 6313 1 983 . 1 1 78 78 LYS C C 13 180.5 0.4 . 1 . . . . . . . . 6313 1 984 . 1 1 79 79 LYS N N 15 120.5 0.4 . 1 . . . . . . . . 6313 1 985 . 1 1 79 79 LYS H H 1 7.93 0.025 . 1 . . . . . . . . 6313 1 986 . 1 1 79 79 LYS CA C 13 58.1 0.4 . 1 . . . . . . . . 6313 1 987 . 1 1 79 79 LYS HA H 1 3.78 0.025 . 1 . . . . . . . . 6313 1 988 . 1 1 79 79 LYS CB C 13 31.4 0.4 . 1 . . . . . . . . 6313 1 989 . 1 1 79 79 LYS HB2 H 1 1.64 0.025 . 2 . . . . . . . . 6313 1 990 . 1 1 79 79 LYS HB3 H 1 1.33 0.025 . 2 . . . . . . . . 6313 1 991 . 1 1 79 79 LYS CG C 13 24.0 0.4 . 1 . . . . . . . . 6313 1 992 . 1 1 79 79 LYS HG2 H 1 0.71 0.025 . 2 . . . . . . . . 6313 1 993 . 1 1 79 79 LYS HG3 H 1 0.93 0.025 . 2 . . . . . . . . 6313 1 994 . 1 1 79 79 LYS CD C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 995 . 1 1 79 79 LYS HD2 H 1 1.42 0.025 . 2 . . . . . . . . 6313 1 996 . 1 1 79 79 LYS HD3 H 1 1.47 0.025 . 2 . . . . . . . . 6313 1 997 . 1 1 79 79 LYS CE C 13 41.6 0.4 . 1 . . . . . . . . 6313 1 998 . 1 1 79 79 LYS HE2 H 1 2.81 0.025 . 1 . . . . . . . . 6313 1 999 . 1 1 79 79 LYS HE3 H 1 2.81 0.025 . 1 . . . . . . . . 6313 1 1000 . 1 1 79 79 LYS C C 13 177.2 0.4 . 1 . . . . . . . . 6313 1 1001 . 1 1 80 80 HIS N N 15 113.4 0.4 . 1 . . . . . . . . 6313 1 1002 . 1 1 80 80 HIS H H 1 6.72 0.025 . 1 . . . . . . . . 6313 1 1003 . 1 1 80 80 HIS CA C 13 55.4 0.4 . 1 . . . . . . . . 6313 1 1004 . 1 1 80 80 HIS HA H 1 4.65 0.025 . 1 . . . . . . . . 6313 1 1005 . 1 1 80 80 HIS CB C 13 29.5 0.4 . 1 . . . . . . . . 6313 1 1006 . 1 1 80 80 HIS HB2 H 1 2.30 0.025 . 2 . . . . . . . . 6313 1 1007 . 1 1 80 80 HIS HB3 H 1 3.07 0.025 . 2 . . . . . . . . 6313 1 1008 . 1 1 80 80 HIS CD2 C 13 122.3 0.4 . 1 . . . . . . . . 6313 1 1009 . 1 1 80 80 HIS CE1 C 13 138.6 0.4 . 1 . . . . . . . . 6313 1 1010 . 1 1 80 80 HIS HD2 H 1 5.69 0.025 . 1 . . . . . . . . 6313 1 1011 . 1 1 80 80 HIS HE1 H 1 7.56 0.025 . 1 . . . . . . . . 6313 1 1012 . 1 1 80 80 HIS C C 13 174.4 0.4 . 1 . . . . . . . . 6313 1 1013 . 1 1 81 81 GLY N N 15 103.6 0.4 . 1 . . . . . . . . 6313 1 1014 . 1 1 81 81 GLY H H 1 7.14 0.025 . 1 . . . . . . . . 6313 1 1015 . 1 1 81 81 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 6313 1 1016 . 1 1 81 81 GLY HA2 H 1 3.54 0.025 . 2 . . . . . . . . 6313 1 1017 . 1 1 81 81 GLY HA3 H 1 4.33 0.025 . 2 . . . . . . . . 6313 1 1018 . 1 1 81 81 GLY C C 13 174.2 0.4 . 1 . . . . . . . . 6313 1 1019 . 1 1 82 82 ALA N N 15 123.4 0.4 . 1 . . . . . . . . 6313 1 1020 . 1 1 82 82 ALA H H 1 8.16 0.025 . 1 . . . . . . . . 6313 1 1021 . 1 1 82 82 ALA CA C 13 51.9 0.4 . 1 . . . . . . . . 6313 1 1022 . 1 1 82 82 ALA HA H 1 4.30 0.025 . 1 . . . . . . . . 6313 1 1023 . 1 1 82 82 ALA HB1 H 1 1.05 0.025 . 1 . . . . . . . . 6313 1 1024 . 1 1 82 82 ALA HB2 H 1 1.05 0.025 . 1 . . . . . . . . 6313 1 1025 . 1 1 82 82 ALA HB3 H 1 1.05 0.025 . 1 . . . . . . . . 6313 1 1026 . 1 1 82 82 ALA CB C 13 19.2 0.4 . 1 . . . . . . . . 6313 1 1027 . 1 1 82 82 ALA C C 13 176.8 0.4 . 1 . . . . . . . . 6313 1 1028 . 1 1 83 83 ASP N N 15 119.9 0.4 . 1 . . . . . . . . 6313 1 1029 . 1 1 83 83 ASP H H 1 7.81 0.025 . 1 . . . . . . . . 6313 1 1030 . 1 1 83 83 ASP CA C 13 51.9 0.4 . 1 . . . . . . . . 6313 1 1031 . 1 1 83 83 ASP HA H 1 4.62 0.025 . 1 . . . . . . . . 6313 1 1032 . 1 1 83 83 ASP CB C 13 40.6 0.4 . 1 . . . . . . . . 6313 1 1033 . 1 1 83 83 ASP HB2 H 1 2.72 0.025 . 2 . . . . . . . . 6313 1 1034 . 1 1 83 83 ASP HB3 H 1 3.07 0.025 . 2 . . . . . . . . 6313 1 1035 . 1 1 83 83 ASP C C 13 175.3 0.4 . 1 . . . . . . . . 6313 1 1036 . 1 1 84 84 GLU N N 15 118.5 0.4 . 1 . . . . . . . . 6313 1 1037 . 1 1 84 84 GLU H H 1 8.75 0.025 . 1 . . . . . . . . 6313 1 1038 . 1 1 84 84 GLU CA C 13 60.4 0.4 . 1 . . . . . . . . 6313 1 1039 . 1 1 84 84 GLU HA H 1 3.75 0.025 . 1 . . . . . . . . 6313 1 1040 . 1 1 84 84 GLU CB C 13 29.4 0.4 . 1 . . . . . . . . 6313 1 1041 . 1 1 84 84 GLU HB2 H 1 2.01 0.025 . 2 . . . . . . . . 6313 1 1042 . 1 1 84 84 GLU HB3 H 1 2.05 0.025 . 2 . . . . . . . . 6313 1 1043 . 1 1 84 84 GLU CG C 13 35.9 0.4 . 1 . . . . . . . . 6313 1 1044 . 1 1 84 84 GLU HG2 H 1 2.31 0.025 . 1 . . . . . . . . 6313 1 1045 . 1 1 84 84 GLU HG3 H 1 2.31 0.025 . 1 . . . . . . . . 6313 1 1046 . 1 1 84 84 GLU C C 13 178.1 0.4 . 1 . . . . . . . . 6313 1 1047 . 1 1 85 85 THR N N 15 114.4 0.4 . 1 . . . . . . . . 6313 1 1048 . 1 1 85 85 THR H H 1 7.92 0.025 . 1 . . . . . . . . 6313 1 1049 . 1 1 85 85 THR CA C 13 66.0 0.4 . 1 . . . . . . . . 6313 1 1050 . 1 1 85 85 THR HA H 1 3.93 0.025 . 1 . . . . . . . . 6313 1 1051 . 1 1 85 85 THR CB C 13 68.0 0.4 . 1 . . . . . . . . 6313 1 1052 . 1 1 85 85 THR HB H 1 4.20 0.025 . 1 . . . . . . . . 6313 1 1053 . 1 1 85 85 THR HG21 H 1 1.23 0.025 . 1 . . . . . . . . 6313 1 1054 . 1 1 85 85 THR HG22 H 1 1.23 0.025 . 1 . . . . . . . . 6313 1 1055 . 1 1 85 85 THR HG23 H 1 1.23 0.025 . 1 . . . . . . . . 6313 1 1056 . 1 1 85 85 THR CG2 C 13 21.3 0.4 . 1 . . . . . . . . 6313 1 1057 . 1 1 85 85 THR C C 13 176.6 0.4 . 1 . . . . . . . . 6313 1 1058 . 1 1 86 86 MET N N 15 123.8 0.4 . 1 . . . . . . . . 6313 1 1059 . 1 1 86 86 MET H H 1 8.46 0.025 . 1 . . . . . . . . 6313 1 1060 . 1 1 86 86 MET CA C 13 59.0 0.4 . 1 . . . . . . . . 6313 1 1061 . 1 1 86 86 MET HA H 1 4.24 0.025 . 1 . . . . . . . . 6313 1 1062 . 1 1 86 86 MET CB C 13 31.9 0.4 . 1 . . . . . . . . 6313 1 1063 . 1 1 86 86 MET HB2 H 1 2.11 0.025 . 2 . . . . . . . . 6313 1 1064 . 1 1 86 86 MET HB3 H 1 1.72 0.025 . 2 . . . . . . . . 6313 1 1065 . 1 1 86 86 MET CG C 13 32.4 0.4 . 1 . . . . . . . . 6313 1 1066 . 1 1 86 86 MET HG2 H 1 2.33 0.025 . 2 . . . . . . . . 6313 1 1067 . 1 1 86 86 MET HG3 H 1 2.04 0.025 . 2 . . . . . . . . 6313 1 1068 . 1 1 86 86 MET C C 13 177.8 0.4 . 1 . . . . . . . . 6313 1 1069 . 1 1 87 87 ALA N N 15 119.5 0.4 . 1 . . . . . . . . 6313 1 1070 . 1 1 87 87 ALA H H 1 8.83 0.025 . 1 . . . . . . . . 6313 1 1071 . 1 1 87 87 ALA CA C 13 55.6 0.4 . 1 . . . . . . . . 6313 1 1072 . 1 1 87 87 ALA HA H 1 3.74 0.025 . 1 . . . . . . . . 6313 1 1073 . 1 1 87 87 ALA HB1 H 1 1.41 0.025 . 1 . . . . . . . . 6313 1 1074 . 1 1 87 87 ALA HB2 H 1 1.41 0.025 . 1 . . . . . . . . 6313 1 1075 . 1 1 87 87 ALA HB3 H 1 1.41 0.025 . 1 . . . . . . . . 6313 1 1076 . 1 1 87 87 ALA CB C 13 19.1 0.4 . 1 . . . . . . . . 6313 1 1077 . 1 1 87 87 ALA C C 13 178.3 0.4 . 1 . . . . . . . . 6313 1 1078 . 1 1 88 88 GLN N N 15 115.3 0.4 . 1 . . . . . . . . 6313 1 1079 . 1 1 88 88 GLN H H 1 8.16 0.025 . 1 . . . . . . . . 6313 1 1080 . 1 1 88 88 GLN CA C 13 57.9 0.4 . 1 . . . . . . . . 6313 1 1081 . 1 1 88 88 GLN HA H 1 3.86 0.025 . 1 . . . . . . . . 6313 1 1082 . 1 1 88 88 GLN CB C 13 28.3 0.4 . 1 . . . . . . . . 6313 1 1083 . 1 1 88 88 GLN HB2 H 1 2.23 0.025 . 2 . . . . . . . . 6313 1 1084 . 1 1 88 88 GLN HB3 H 1 2.16 0.025 . 2 . . . . . . . . 6313 1 1085 . 1 1 88 88 GLN CG C 13 33.2 0.4 . 1 . . . . . . . . 6313 1 1086 . 1 1 88 88 GLN HG2 H 1 2.38 0.025 . 1 . . . . . . . . 6313 1 1087 . 1 1 88 88 GLN HG3 H 1 2.38 0.025 . 1 . . . . . . . . 6313 1 1088 . 1 1 88 88 GLN NE2 N 15 115.2 0.4 . 1 . . . . . . . . 6313 1 1089 . 1 1 88 88 GLN HE21 H 1 7.86 0.025 . 2 . . . . . . . . 6313 1 1090 . 1 1 88 88 GLN HE22 H 1 6.79 0.025 . 2 . . . . . . . . 6313 1 1091 . 1 1 88 88 GLN C C 13 177.5 0.4 . 1 . . . . . . . . 6313 1 1092 . 1 1 89 89 GLN N N 15 118.7 0.4 . 1 . . . . . . . . 6313 1 1093 . 1 1 89 89 GLN H H 1 7.96 0.025 . 1 . . . . . . . . 6313 1 1094 . 1 1 89 89 GLN CA C 13 59.0 0.4 . 1 . . . . . . . . 6313 1 1095 . 1 1 89 89 GLN HA H 1 4.20 0.025 . 1 . . . . . . . . 6313 1 1096 . 1 1 89 89 GLN CB C 13 28.5 0.4 . 1 . . . . . . . . 6313 1 1097 . 1 1 89 89 GLN HB2 H 1 2.24 0.025 . 2 . . . . . . . . 6313 1 1098 . 1 1 89 89 GLN HB3 H 1 2.50 0.025 . 2 . . . . . . . . 6313 1 1099 . 1 1 89 89 GLN CG C 13 34.1 0.4 . 1 . . . . . . . . 6313 1 1100 . 1 1 89 89 GLN HG2 H 1 2.31 0.025 . 2 . . . . . . . . 6313 1 1101 . 1 1 89 89 GLN HG3 H 1 2.52 0.025 . 2 . . . . . . . . 6313 1 1102 . 1 1 89 89 GLN NE2 N 15 109.9 0.4 . 1 . . . . . . . . 6313 1 1103 . 1 1 89 89 GLN HE21 H 1 6.68 0.025 . 2 . . . . . . . . 6313 1 1104 . 1 1 89 89 GLN HE22 H 1 7.22 0.025 . 2 . . . . . . . . 6313 1 1105 . 1 1 89 89 GLN C C 13 179.0 0.4 . 1 . . . . . . . . 6313 1 1106 . 1 1 90 90 LEU N N 15 117.8 0.4 . 1 . . . . . . . . 6313 1 1107 . 1 1 90 90 LEU H H 1 8.44 0.025 . 1 . . . . . . . . 6313 1 1108 . 1 1 90 90 LEU CA C 13 58.1 0.4 . 1 . . . . . . . . 6313 1 1109 . 1 1 90 90 LEU HA H 1 4.09 0.025 . 1 . . . . . . . . 6313 1 1110 . 1 1 90 90 LEU CB C 13 42.2 0.4 . 1 . . . . . . . . 6313 1 1111 . 1 1 90 90 LEU HB2 H 1 2.30 0.025 . 2 . . . . . . . . 6313 1 1112 . 1 1 90 90 LEU HB3 H 1 1.37 0.025 . 2 . . . . . . . . 6313 1 1113 . 1 1 90 90 LEU CG C 13 26.2 0.4 . 1 . . . . . . . . 6313 1 1114 . 1 1 90 90 LEU HG H 1 2.21 0.025 . 1 . . . . . . . . 6313 1 1115 . 1 1 90 90 LEU HD11 H 1 0.87 0.025 . 2 . . . . . . . . 6313 1 1116 . 1 1 90 90 LEU HD12 H 1 0.87 0.025 . 2 . . . . . . . . 6313 1 1117 . 1 1 90 90 LEU HD13 H 1 0.87 0.025 . 2 . . . . . . . . 6313 1 1118 . 1 1 90 90 LEU HD21 H 1 1.16 0.025 . 2 . . . . . . . . 6313 1 1119 . 1 1 90 90 LEU HD22 H 1 1.16 0.025 . 2 . . . . . . . . 6313 1 1120 . 1 1 90 90 LEU HD23 H 1 1.16 0.025 . 2 . . . . . . . . 6313 1 1121 . 1 1 90 90 LEU CD1 C 13 26.4 0.4 . 1 . . . . . . . . 6313 1 1122 . 1 1 90 90 LEU CD2 C 13 24.3 0.4 . 1 . . . . . . . . 6313 1 1123 . 1 1 90 90 LEU C C 13 178.3 0.4 . 1 . . . . . . . . 6313 1 1124 . 1 1 91 91 ILE N N 15 120.1 0.4 . 1 . . . . . . . . 6313 1 1125 . 1 1 91 91 ILE H H 1 7.96 0.025 . 1 . . . . . . . . 6313 1 1126 . 1 1 91 91 ILE CA C 13 64.9 0.4 . 1 . . . . . . . . 6313 1 1127 . 1 1 91 91 ILE HA H 1 3.19 0.025 . 1 . . . . . . . . 6313 1 1128 . 1 1 91 91 ILE CB C 13 37.2 0.4 . 1 . . . . . . . . 6313 1 1129 . 1 1 91 91 ILE HB H 1 1.82 0.025 . 1 . . . . . . . . 6313 1 1130 . 1 1 91 91 ILE HG21 H 1 0.44 0.025 . 1 . . . . . . . . 6313 1 1131 . 1 1 91 91 ILE HG22 H 1 0.44 0.025 . 1 . . . . . . . . 6313 1 1132 . 1 1 91 91 ILE HG23 H 1 0.44 0.025 . 1 . . . . . . . . 6313 1 1133 . 1 1 91 91 ILE CG2 C 13 17.2 0.4 . 1 . . . . . . . . 6313 1 1134 . 1 1 91 91 ILE CG1 C 13 30.3 0.4 . 1 . . . . . . . . 6313 1 1135 . 1 1 91 91 ILE HG12 H 1 0.89 0.025 . 2 . . . . . . . . 6313 1 1136 . 1 1 91 91 ILE HG13 H 1 1.52 0.025 . 2 . . . . . . . . 6313 1 1137 . 1 1 91 91 ILE HD11 H 1 0.68 0.025 . 1 . . . . . . . . 6313 1 1138 . 1 1 91 91 ILE HD12 H 1 0.68 0.025 . 1 . . . . . . . . 6313 1 1139 . 1 1 91 91 ILE HD13 H 1 0.68 0.025 . 1 . . . . . . . . 6313 1 1140 . 1 1 91 91 ILE CD1 C 13 13.6 0.4 . 1 . . . . . . . . 6313 1 1141 . 1 1 91 91 ILE C C 13 177.2 0.4 . 1 . . . . . . . . 6313 1 1142 . 1 1 92 92 ASP N N 15 120.5 0.4 . 1 . . . . . . . . 6313 1 1143 . 1 1 92 92 ASP H H 1 8.67 0.025 . 1 . . . . . . . . 6313 1 1144 . 1 1 92 92 ASP CA C 13 57.3 0.4 . 1 . . . . . . . . 6313 1 1145 . 1 1 92 92 ASP HA H 1 4.45 0.025 . 1 . . . . . . . . 6313 1 1146 . 1 1 92 92 ASP CB C 13 39.4 0.4 . 1 . . . . . . . . 6313 1 1147 . 1 1 92 92 ASP HB2 H 1 2.90 0.025 . 2 . . . . . . . . 6313 1 1148 . 1 1 92 92 ASP HB3 H 1 2.65 0.025 . 2 . . . . . . . . 6313 1 1149 . 1 1 92 92 ASP C C 13 180.6 0.4 . 1 . . . . . . . . 6313 1 1150 . 1 1 93 93 ILE N N 15 122.1 0.4 . 1 . . . . . . . . 6313 1 1151 . 1 1 93 93 ILE H H 1 8.38 0.025 . 1 . . . . . . . . 6313 1 1152 . 1 1 93 93 ILE CA C 13 64.9 0.4 . 1 . . . . . . . . 6313 1 1153 . 1 1 93 93 ILE HA H 1 3.79 0.025 . 1 . . . . . . . . 6313 1 1154 . 1 1 93 93 ILE CB C 13 37.8 0.4 . 1 . . . . . . . . 6313 1 1155 . 1 1 93 93 ILE HB H 1 2.12 0.025 . 1 . . . . . . . . 6313 1 1156 . 1 1 93 93 ILE HG21 H 1 0.95 0.025 . 1 . . . . . . . . 6313 1 1157 . 1 1 93 93 ILE HG22 H 1 0.95 0.025 . 1 . . . . . . . . 6313 1 1158 . 1 1 93 93 ILE HG23 H 1 0.95 0.025 . 1 . . . . . . . . 6313 1 1159 . 1 1 93 93 ILE CG2 C 13 19.4 0.4 . 1 . . . . . . . . 6313 1 1160 . 1 1 93 93 ILE CG1 C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 1161 . 1 1 93 93 ILE HG12 H 1 0.93 0.025 . 2 . . . . . . . . 6313 1 1162 . 1 1 93 93 ILE HG13 H 1 2.00 0.025 . 2 . . . . . . . . 6313 1 1163 . 1 1 93 93 ILE HD11 H 1 0.60 0.025 . 1 . . . . . . . . 6313 1 1164 . 1 1 93 93 ILE HD12 H 1 0.60 0.025 . 1 . . . . . . . . 6313 1 1165 . 1 1 93 93 ILE HD13 H 1 0.60 0.025 . 1 . . . . . . . . 6313 1 1166 . 1 1 93 93 ILE CD1 C 13 14.1 0.4 . 1 . . . . . . . . 6313 1 1167 . 1 1 93 93 ILE C C 13 179.3 0.4 . 1 . . . . . . . . 6313 1 1168 . 1 1 94 94 VAL N N 15 121.0 0.4 . 1 . . . . . . . . 6313 1 1169 . 1 1 94 94 VAL H H 1 8.41 0.025 . 1 . . . . . . . . 6313 1 1170 . 1 1 94 94 VAL CA C 13 68.3 0.4 . 1 . . . . . . . . 6313 1 1171 . 1 1 94 94 VAL HA H 1 3.21 0.025 . 1 . . . . . . . . 6313 1 1172 . 1 1 94 94 VAL CB C 13 30.6 0.4 . 1 . . . . . . . . 6313 1 1173 . 1 1 94 94 VAL HB H 1 2.02 0.025 . 1 . . . . . . . . 6313 1 1174 . 1 1 94 94 VAL HG11 H 1 0.75 0.025 . 2 . . . . . . . . 6313 1 1175 . 1 1 94 94 VAL HG12 H 1 0.75 0.025 . 2 . . . . . . . . 6313 1 1176 . 1 1 94 94 VAL HG13 H 1 0.75 0.025 . 2 . . . . . . . . 6313 1 1177 . 1 1 94 94 VAL HG21 H 1 0.74 0.025 . 2 . . . . . . . . 6313 1 1178 . 1 1 94 94 VAL HG22 H 1 0.74 0.025 . 2 . . . . . . . . 6313 1 1179 . 1 1 94 94 VAL HG23 H 1 0.74 0.025 . 2 . . . . . . . . 6313 1 1180 . 1 1 94 94 VAL CG1 C 13 22.8 0.4 . 1 . . . . . . . . 6313 1 1181 . 1 1 94 94 VAL CG2 C 13 23.8 0.4 . 1 . . . . . . . . 6313 1 1182 . 1 1 94 94 VAL C C 13 177.8 0.4 . 1 . . . . . . . . 6313 1 1183 . 1 1 95 95 HIS N N 15 117.5 0.4 . 1 . . . . . . . . 6313 1 1184 . 1 1 95 95 HIS H H 1 9.08 0.025 . 1 . . . . . . . . 6313 1 1185 . 1 1 95 95 HIS CA C 13 57.7 0.4 . 1 . . . . . . . . 6313 1 1186 . 1 1 95 95 HIS HA H 1 4.80 0.025 . 1 . . . . . . . . 6313 1 1187 . 1 1 95 95 HIS CB C 13 28.9 0.4 . 1 . . . . . . . . 6313 1 1188 . 1 1 95 95 HIS HB2 H 1 3.23 0.025 . 2 . . . . . . . . 6313 1 1189 . 1 1 95 95 HIS HB3 H 1 3.34 0.025 . 2 . . . . . . . . 6313 1 1190 . 1 1 95 95 HIS CD2 C 13 121.5 0.4 . 1 . . . . . . . . 6313 1 1191 . 1 1 95 95 HIS CE1 C 13 137.7 0.4 . 1 . . . . . . . . 6313 1 1192 . 1 1 95 95 HIS HD2 H 1 7.60 0.025 . 1 . . . . . . . . 6313 1 1193 . 1 1 95 95 HIS HE1 H 1 8.37 0.025 . 1 . . . . . . . . 6313 1 1194 . 1 1 95 95 HIS C C 13 178.2 0.4 . 1 . . . . . . . . 6313 1 1195 . 1 1 96 96 GLY N N 15 106.5 0.4 . 1 . . . . . . . . 6313 1 1196 . 1 1 96 96 GLY H H 1 8.56 0.025 . 1 . . . . . . . . 6313 1 1197 . 1 1 96 96 GLY CA C 13 47.0 0.4 . 1 . . . . . . . . 6313 1 1198 . 1 1 96 96 GLY HA2 H 1 3.79 0.025 . 2 . . . . . . . . 6313 1 1199 . 1 1 96 96 GLY HA3 H 1 4.06 0.025 . 2 . . . . . . . . 6313 1 1200 . 1 1 96 96 GLY C C 13 177.4 0.4 . 1 . . . . . . . . 6313 1 1201 . 1 1 97 97 CYS N N 15 122.1 0.4 . 1 . . . . . . . . 6313 1 1202 . 1 1 97 97 CYS H H 1 8.34 0.025 . 1 . . . . . . . . 6313 1 1203 . 1 1 97 97 CYS CA C 13 56.4 0.4 . 1 . . . . . . . . 6313 1 1204 . 1 1 97 97 CYS HA H 1 4.78 0.025 . 1 . . . . . . . . 6313 1 1205 . 1 1 97 97 CYS CB C 13 38.4 0.4 . 1 . . . . . . . . 6313 1 1206 . 1 1 97 97 CYS HB2 H 1 3.25 0.025 . 2 . . . . . . . . 6313 1 1207 . 1 1 97 97 CYS HB3 H 1 2.92 0.025 . 2 . . . . . . . . 6313 1 1208 . 1 1 97 97 CYS C C 13 177.6 0.4 . 1 . . . . . . . . 6313 1 1209 . 1 1 98 98 GLU N N 15 124.8 0.4 . 1 . . . . . . . . 6313 1 1210 . 1 1 98 98 GLU H H 1 9.10 0.025 . 1 . . . . . . . . 6313 1 1211 . 1 1 98 98 GLU CA C 13 59.1 0.4 . 1 . . . . . . . . 6313 1 1212 . 1 1 98 98 GLU HA H 1 3.93 0.025 . 1 . . . . . . . . 6313 1 1213 . 1 1 98 98 GLU CB C 13 29.4 0.4 . 1 . . . . . . . . 6313 1 1214 . 1 1 98 98 GLU HB2 H 1 2.77 0.025 . 2 . . . . . . . . 6313 1 1215 . 1 1 98 98 GLU HB3 H 1 2.25 0.025 . 2 . . . . . . . . 6313 1 1216 . 1 1 98 98 GLU CG C 13 36.3 0.4 . 1 . . . . . . . . 6313 1 1217 . 1 1 98 98 GLU HG2 H 1 2.47 0.025 . 2 . . . . . . . . 6313 1 1218 . 1 1 98 98 GLU HG3 H 1 2.67 0.025 . 2 . . . . . . . . 6313 1 1219 . 1 1 98 98 GLU C C 13 178.4 0.4 . 1 . . . . . . . . 6313 1 1220 . 1 1 99 99 LYS N N 15 115.7 0.4 . 1 . . . . . . . . 6313 1 1221 . 1 1 99 99 LYS H H 1 7.56 0.025 . 1 . . . . . . . . 6313 1 1222 . 1 1 99 99 LYS CA C 13 57.4 0.4 . 1 . . . . . . . . 6313 1 1223 . 1 1 99 99 LYS HA H 1 4.27 0.025 . 1 . . . . . . . . 6313 1 1224 . 1 1 99 99 LYS CB C 13 32.2 0.4 . 1 . . . . . . . . 6313 1 1225 . 1 1 99 99 LYS HB2 H 1 1.90 0.025 . 1 . . . . . . . . 6313 1 1226 . 1 1 99 99 LYS HB3 H 1 1.90 0.025 . 1 . . . . . . . . 6313 1 1227 . 1 1 99 99 LYS CG C 13 24.4 0.4 . 1 . . . . . . . . 6313 1 1228 . 1 1 99 99 LYS HG2 H 1 1.45 0.025 . 1 . . . . . . . . 6313 1 1229 . 1 1 99 99 LYS HG3 H 1 1.45 0.025 . 1 . . . . . . . . 6313 1 1230 . 1 1 99 99 LYS CD C 13 28.4 0.4 . 1 . . . . . . . . 6313 1 1231 . 1 1 99 99 LYS HD2 H 1 1.59 0.025 . 1 . . . . . . . . 6313 1 1232 . 1 1 99 99 LYS HD3 H 1 1.59 0.025 . 1 . . . . . . . . 6313 1 1233 . 1 1 99 99 LYS CE C 13 41.5 0.4 . 1 . . . . . . . . 6313 1 1234 . 1 1 99 99 LYS HE2 H 1 2.79 0.025 . 1 . . . . . . . . 6313 1 1235 . 1 1 99 99 LYS HE3 H 1 2.79 0.025 . 1 . . . . . . . . 6313 1 1236 . 1 1 99 99 LYS C C 13 178.2 0.4 . 1 . . . . . . . . 6313 1 1237 . 1 1 100 100 SER N N 15 112.4 0.4 . 1 . . . . . . . . 6313 1 1238 . 1 1 100 100 SER H H 1 8.10 0.025 . 1 . . . . . . . . 6313 1 1239 . 1 1 100 100 SER CA C 13 58.8 0.4 . 1 . . . . . . . . 6313 1 1240 . 1 1 100 100 SER HA H 1 4.34 0.025 . 1 . . . . . . . . 6313 1 1241 . 1 1 100 100 SER CB C 13 63.2 0.4 . 1 . . . . . . . . 6313 1 1242 . 1 1 100 100 SER HB2 H 1 3.77 0.025 . 2 . . . . . . . . 6313 1 1243 . 1 1 100 100 SER HB3 H 1 4.02 0.025 . 2 . . . . . . . . 6313 1 1244 . 1 1 100 100 SER C C 13 174.7 0.4 . 1 . . . . . . . . 6313 1 1245 . 1 1 101 101 THR N N 15 123.2 0.4 . 1 . . . . . . . . 6313 1 1246 . 1 1 101 101 THR H H 1 7.36 0.025 . 1 . . . . . . . . 6313 1 1247 . 1 1 101 101 THR CA C 13 61.4 0.4 . 1 . . . . . . . . 6313 1 1248 . 1 1 101 101 THR HA H 1 4.38 0.025 . 1 . . . . . . . . 6313 1 1249 . 1 1 101 101 THR CB C 13 69.4 0.4 . 1 . . . . . . . . 6313 1 1250 . 1 1 101 101 THR HB H 1 3.68 0.025 . 1 . . . . . . . . 6313 1 1251 . 1 1 101 101 THR HG21 H 1 1.06 0.025 . 1 . . . . . . . . 6313 1 1252 . 1 1 101 101 THR HG22 H 1 1.06 0.025 . 1 . . . . . . . . 6313 1 1253 . 1 1 101 101 THR HG23 H 1 1.06 0.025 . 1 . . . . . . . . 6313 1 1254 . 1 1 101 101 THR CG2 C 13 20.0 0.4 . 1 . . . . . . . . 6313 1 1255 . 1 1 101 101 THR C C 13 171.9 0.4 . 1 . . . . . . . . 6313 1 1256 . 1 1 102 102 PRO CD C 13 51.1 0.4 . 1 . . . . . . . . 6313 1 1257 . 1 1 102 102 PRO CA C 13 62.7 0.4 . 1 . . . . . . . . 6313 1 1258 . 1 1 102 102 PRO HA H 1 4.33 0.025 . 1 . . . . . . . . 6313 1 1259 . 1 1 102 102 PRO CB C 13 31.8 0.4 . 1 . . . . . . . . 6313 1 1260 . 1 1 102 102 PRO HB2 H 1 1.91 0.025 . 2 . . . . . . . . 6313 1 1261 . 1 1 102 102 PRO HB3 H 1 2.34 0.025 . 2 . . . . . . . . 6313 1 1262 . 1 1 102 102 PRO CG C 13 27.4 0.4 . 1 . . . . . . . . 6313 1 1263 . 1 1 102 102 PRO HG2 H 1 2.11 0.025 . 2 . . . . . . . . 6313 1 1264 . 1 1 102 102 PRO HG3 H 1 1.98 0.025 . 2 . . . . . . . . 6313 1 1265 . 1 1 102 102 PRO HD2 H 1 3.67 0.025 . 2 . . . . . . . . 6313 1 1266 . 1 1 102 102 PRO HD3 H 1 4.08 0.025 . 2 . . . . . . . . 6313 1 1267 . 1 1 102 102 PRO C C 13 177.22 0.4 . 1 . . . . . . . . 6313 1 1268 . 1 1 103 103 ALA N N 15 124.5 0.4 . 1 . . . . . . . . 6313 1 1269 . 1 1 103 103 ALA H H 1 8.44 0.025 . 1 . . . . . . . . 6313 1 1270 . 1 1 103 103 ALA CA C 13 52.6 0.4 . 1 . . . . . . . . 6313 1 1271 . 1 1 103 103 ALA HA H 1 4.09 0.025 . 1 . . . . . . . . 6313 1 1272 . 1 1 103 103 ALA HB1 H 1 1.24 0.025 . 1 . . . . . . . . 6313 1 1273 . 1 1 103 103 ALA HB2 H 1 1.24 0.025 . 1 . . . . . . . . 6313 1 1274 . 1 1 103 103 ALA HB3 H 1 1.24 0.025 . 1 . . . . . . . . 6313 1 1275 . 1 1 103 103 ALA CB C 13 18.3 0.4 . 1 . . . . . . . . 6313 1 1276 . 1 1 103 103 ALA C C 13 177.2 0.4 . 1 . . . . . . . . 6313 1 1277 . 1 1 104 104 ASN N N 15 119.8 0.4 . 1 . . . . . . . . 6313 1 1278 . 1 1 104 104 ASN H H 1 8.13 0.025 . 1 . . . . . . . . 6313 1 1279 . 1 1 104 104 ASN CA C 13 52.8 0.4 . 1 . . . . . . . . 6313 1 1280 . 1 1 104 104 ASN HA H 1 4.59 0.025 . 1 . . . . . . . . 6313 1 1281 . 1 1 104 104 ASN CB C 13 42.5 0.4 . 1 . . . . . . . . 6313 1 1282 . 1 1 104 104 ASN HB2 H 1 2.70 0.025 . 2 . . . . . . . . 6313 1 1283 . 1 1 104 104 ASN HB3 H 1 2.75 0.025 . 2 . . . . . . . . 6313 1 1284 . 1 1 104 104 ASN ND2 N 15 114.1 0.4 . 1 . . . . . . . . 6313 1 1285 . 1 1 104 104 ASN HD21 H 1 8.04 0.025 . 2 . . . . . . . . 6313 1 1286 . 1 1 104 104 ASN HD22 H 1 7.12 0.025 . 2 . . . . . . . . 6313 1 1287 . 1 1 104 104 ASN C C 13 174.0 0.4 . 1 . . . . . . . . 6313 1 1288 . 1 1 105 105 ASP N N 15 125.5 0.4 . 1 . . . . . . . . 6313 1 1289 . 1 1 105 105 ASP H H 1 8.78 0.025 . 1 . . . . . . . . 6313 1 1290 . 1 1 105 105 ASP CA C 13 55.8 0.4 . 1 . . . . . . . . 6313 1 1291 . 1 1 105 105 ASP HA H 1 4.27 0.025 . 1 . . . . . . . . 6313 1 1292 . 1 1 105 105 ASP CB C 13 40.3 0.4 . 1 . . . . . . . . 6313 1 1293 . 1 1 105 105 ASP HB2 H 1 2.50 0.025 . 2 . . . . . . . . 6313 1 1294 . 1 1 105 105 ASP HB3 H 1 2.64 0.025 . 2 . . . . . . . . 6313 1 1295 . 1 1 105 105 ASP C C 13 176.1 0.4 . 1 . . . . . . . . 6313 1 1296 . 1 1 106 106 ASP N N 15 118.8 0.4 . 1 . . . . . . . . 6313 1 1297 . 1 1 106 106 ASP H H 1 9.08 0.025 . 1 . . . . . . . . 6313 1 1298 . 1 1 106 106 ASP CA C 13 52.1 0.4 . 1 . . . . . . . . 6313 1 1299 . 1 1 106 106 ASP HA H 1 4.70 0.025 . 1 . . . . . . . . 6313 1 1300 . 1 1 106 106 ASP CB C 13 39.8 0.4 . 1 . . . . . . . . 6313 1 1301 . 1 1 106 106 ASP HB2 H 1 2.45 0.025 . 2 . . . . . . . . 6313 1 1302 . 1 1 106 106 ASP HB3 H 1 3.03 0.025 . 2 . . . . . . . . 6313 1 1303 . 1 1 106 106 ASP C C 13 176.5 0.4 . 1 . . . . . . . . 6313 1 1304 . 1 1 107 107 LYS N N 15 125.1 0.4 . 1 . . . . . . . . 6313 1 1305 . 1 1 107 107 LYS H H 1 8.89 0.025 . 1 . . . . . . . . 6313 1 1306 . 1 1 107 107 LYS CA C 13 57.2 0.4 . 1 . . . . . . . . 6313 1 1307 . 1 1 107 107 LYS HA H 1 4.29 0.025 . 1 . . . . . . . . 6313 1 1308 . 1 1 107 107 LYS CB C 13 31.6 0.4 . 1 . . . . . . . . 6313 1 1309 . 1 1 107 107 LYS HB2 H 1 2.06 0.025 . 2 . . . . . . . . 6313 1 1310 . 1 1 107 107 LYS HB3 H 1 1.83 0.025 . 2 . . . . . . . . 6313 1 1311 . 1 1 107 107 LYS CG C 13 24.6 0.4 . 1 . . . . . . . . 6313 1 1312 . 1 1 107 107 LYS HG2 H 1 1.59 0.025 . 2 . . . . . . . . 6313 1 1313 . 1 1 107 107 LYS HG3 H 1 1.52 0.025 . 2 . . . . . . . . 6313 1 1314 . 1 1 107 107 LYS CD C 13 27.7 0.4 . 1 . . . . . . . . 6313 1 1315 . 1 1 107 107 LYS HD2 H 1 1.55 0.025 . 2 . . . . . . . . 6313 1 1316 . 1 1 107 107 LYS HD3 H 1 1.49 0.025 . 2 . . . . . . . . 6313 1 1317 . 1 1 107 107 LYS CE C 13 41.7 0.4 . 1 . . . . . . . . 6313 1 1318 . 1 1 107 107 LYS HE2 H 1 2.79 0.025 . 1 . . . . . . . . 6313 1 1319 . 1 1 107 107 LYS HE3 H 1 2.79 0.025 . 1 . . . . . . . . 6313 1 1320 . 1 1 107 107 LYS C C 13 180.8 0.4 . 1 . . . . . . . . 6313 1 1321 . 1 1 108 108 CYS N N 15 119.4 0.4 . 1 . . . . . . . . 6313 1 1322 . 1 1 108 108 CYS H H 1 8.62 0.025 . 1 . . . . . . . . 6313 1 1323 . 1 1 108 108 CYS CA C 13 61.6 0.4 . 1 . . . . . . . . 6313 1 1324 . 1 1 108 108 CYS HA H 1 4.17 0.025 . 1 . . . . . . . . 6313 1 1325 . 1 1 108 108 CYS CB C 13 44.6 0.4 . 1 . . . . . . . . 6313 1 1326 . 1 1 108 108 CYS HB2 H 1 3.88 0.025 . 2 . . . . . . . . 6313 1 1327 . 1 1 108 108 CYS HB3 H 1 3.06 0.025 . 2 . . . . . . . . 6313 1 1328 . 1 1 108 108 CYS C C 13 176.0 0.4 . 1 . . . . . . . . 6313 1 1329 . 1 1 109 109 ILE N N 15 121.1 0.4 . 1 . . . . . . . . 6313 1 1330 . 1 1 109 109 ILE H H 1 7.31 0.025 . 1 . . . . . . . . 6313 1 1331 . 1 1 109 109 ILE CA C 13 63.5 0.4 . 1 . . . . . . . . 6313 1 1332 . 1 1 109 109 ILE HA H 1 3.65 0.025 . 1 . . . . . . . . 6313 1 1333 . 1 1 109 109 ILE CB C 13 36.6 0.4 . 1 . . . . . . . . 6313 1 1334 . 1 1 109 109 ILE HB H 1 1.94 0.025 . 1 . . . . . . . . 6313 1 1335 . 1 1 109 109 ILE HG21 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 1336 . 1 1 109 109 ILE HG22 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 1337 . 1 1 109 109 ILE HG23 H 1 0.89 0.025 . 1 . . . . . . . . 6313 1 1338 . 1 1 109 109 ILE CG2 C 13 17.0 0.4 . 1 . . . . . . . . 6313 1 1339 . 1 1 109 109 ILE CG1 C 13 28.3 0.4 . 1 . . . . . . . . 6313 1 1340 . 1 1 109 109 ILE HG12 H 1 1.16 0.025 . 2 . . . . . . . . 6313 1 1341 . 1 1 109 109 ILE HG13 H 1 1.55 0.025 . 2 . . . . . . . . 6313 1 1342 . 1 1 109 109 ILE HD11 H 1 0.85 0.025 . 1 . . . . . . . . 6313 1 1343 . 1 1 109 109 ILE HD12 H 1 0.85 0.025 . 1 . . . . . . . . 6313 1 1344 . 1 1 109 109 ILE HD13 H 1 0.85 0.025 . 1 . . . . . . . . 6313 1 1345 . 1 1 109 109 ILE CD1 C 13 11.1 0.4 . 1 . . . . . . . . 6313 1 1346 . 1 1 109 109 ILE C C 13 179.0 0.4 . 1 . . . . . . . . 6313 1 1347 . 1 1 110 110 TRP N N 15 122.4 0.4 . 1 . . . . . . . . 6313 1 1348 . 1 1 110 110 TRP H H 1 8.38 0.025 . 1 . . . . . . . . 6313 1 1349 . 1 1 110 110 TRP CA C 13 62.2 0.4 . 1 . . . . . . . . 6313 1 1350 . 1 1 110 110 TRP HA H 1 4.21 0.025 . 1 . . . . . . . . 6313 1 1351 . 1 1 110 110 TRP CB C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 1352 . 1 1 110 110 TRP HB2 H 1 3.25 0.025 . 2 . . . . . . . . 6313 1 1353 . 1 1 110 110 TRP HB3 H 1 3.34 0.025 . 2 . . . . . . . . 6313 1 1354 . 1 1 110 110 TRP CD1 C 13 129.0 0.4 . 1 . . . . . . . . 6313 1 1355 . 1 1 110 110 TRP CE3 C 13 120.4 0.4 . 1 . . . . . . . . 6313 1 1356 . 1 1 110 110 TRP NE1 N 15 129.8 0.4 . 1 . . . . . . . . 6313 1 1357 . 1 1 110 110 TRP HD1 H 1 7.59 0.025 . 1 . . . . . . . . 6313 1 1358 . 1 1 110 110 TRP HE3 H 1 7.53 0.025 . 1 . . . . . . . . 6313 1 1359 . 1 1 110 110 TRP CZ3 C 13 123.9 0.4 . 1 . . . . . . . . 6313 1 1360 . 1 1 110 110 TRP CZ2 C 13 115.0 0.4 . 1 . . . . . . . . 6313 1 1361 . 1 1 110 110 TRP HE1 H 1 10.01 0.025 . 1 . . . . . . . . 6313 1 1362 . 1 1 110 110 TRP HZ3 H 1 7.30 0.025 . 1 . . . . . . . . 6313 1 1363 . 1 1 110 110 TRP CH2 C 13 126.1 0.4 . 1 . . . . . . . . 6313 1 1364 . 1 1 110 110 TRP HZ2 H 1 7.53 0.025 . 1 . . . . . . . . 6313 1 1365 . 1 1 110 110 TRP HH2 H 1 7.39 0.025 . 1 . . . . . . . . 6313 1 1366 . 1 1 110 110 TRP C C 13 177.1 0.4 . 1 . . . . . . . . 6313 1 1367 . 1 1 111 111 THR N N 15 114.0 0.4 . 1 . . . . . . . . 6313 1 1368 . 1 1 111 111 THR H H 1 8.35 0.025 . 1 . . . . . . . . 6313 1 1369 . 1 1 111 111 THR CA C 13 67.5 0.4 . 1 . . . . . . . . 6313 1 1370 . 1 1 111 111 THR HA H 1 3.40 0.025 . 1 . . . . . . . . 6313 1 1371 . 1 1 111 111 THR CB C 13 68.0 0.4 . 1 . . . . . . . . 6313 1 1372 . 1 1 111 111 THR HB H 1 4.21 0.025 . 1 . . . . . . . . 6313 1 1373 . 1 1 111 111 THR HG21 H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 1374 . 1 1 111 111 THR HG22 H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 1375 . 1 1 111 111 THR HG23 H 1 1.22 0.025 . 1 . . . . . . . . 6313 1 1376 . 1 1 111 111 THR CG2 C 13 22.1 0.4 . 1 . . . . . . . . 6313 1 1377 . 1 1 111 111 THR C C 13 175.8 0.4 . 1 . . . . . . . . 6313 1 1378 . 1 1 112 112 LEU N N 15 121.1 0.4 . 1 . . . . . . . . 6313 1 1379 . 1 1 112 112 LEU H H 1 7.75 0.025 . 1 . . . . . . . . 6313 1 1380 . 1 1 112 112 LEU CA C 13 57.8 0.4 . 1 . . . . . . . . 6313 1 1381 . 1 1 112 112 LEU HA H 1 3.83 0.025 . 1 . . . . . . . . 6313 1 1382 . 1 1 112 112 LEU CB C 13 41.8 0.4 . 1 . . . . . . . . 6313 1 1383 . 1 1 112 112 LEU HB2 H 1 1.91 0.025 . 2 . . . . . . . . 6313 1 1384 . 1 1 112 112 LEU HB3 H 1 1.44 0.025 . 2 . . . . . . . . 6313 1 1385 . 1 1 112 112 LEU CG C 13 26.0 0.4 . 1 . . . . . . . . 6313 1 1386 . 1 1 112 112 LEU HG H 1 1.54 0.025 . 1 . . . . . . . . 6313 1 1387 . 1 1 112 112 LEU HD11 H 1 0.63 0.025 . 2 . . . . . . . . 6313 1 1388 . 1 1 112 112 LEU HD12 H 1 0.63 0.025 . 2 . . . . . . . . 6313 1 1389 . 1 1 112 112 LEU HD13 H 1 0.63 0.025 . 2 . . . . . . . . 6313 1 1390 . 1 1 112 112 LEU HD21 H 1 0.59 0.025 . 2 . . . . . . . . 6313 1 1391 . 1 1 112 112 LEU HD22 H 1 0.59 0.025 . 2 . . . . . . . . 6313 1 1392 . 1 1 112 112 LEU HD23 H 1 0.59 0.025 . 2 . . . . . . . . 6313 1 1393 . 1 1 112 112 LEU CD1 C 13 23.3 0.4 . 1 . . . . . . . . 6313 1 1394 . 1 1 112 112 LEU CD2 C 13 24.3 0.4 . 1 . . . . . . . . 6313 1 1395 . 1 1 112 112 LEU C C 13 178.6 0.4 . 1 . . . . . . . . 6313 1 1396 . 1 1 113 113 GLY N N 15 109.1 0.4 . 1 . . . . . . . . 6313 1 1397 . 1 1 113 113 GLY H H 1 7.90 0.025 . 1 . . . . . . . . 6313 1 1398 . 1 1 113 113 GLY CA C 13 46.9 0.4 . 1 . . . . . . . . 6313 1 1399 . 1 1 113 113 GLY HA2 H 1 3.69 0.025 . 1 . . . . . . . . 6313 1 1400 . 1 1 113 113 GLY HA3 H 1 3.69 0.025 . 1 . . . . . . . . 6313 1 1401 . 1 1 113 113 GLY C C 13 175.8 0.4 . 1 . . . . . . . . 6313 1 1402 . 1 1 114 114 VAL N N 15 125.0 0.4 . 1 . . . . . . . . 6313 1 1403 . 1 1 114 114 VAL H H 1 8.01 0.025 . 1 . . . . . . . . 6313 1 1404 . 1 1 114 114 VAL CA C 13 66.9 0.4 . 1 . . . . . . . . 6313 1 1405 . 1 1 114 114 VAL HA H 1 3.03 0.025 . 1 . . . . . . . . 6313 1 1406 . 1 1 114 114 VAL CB C 13 31.1 0.4 . 1 . . . . . . . . 6313 1 1407 . 1 1 114 114 VAL HB H 1 1.69 0.025 . 1 . . . . . . . . 6313 1 1408 . 1 1 114 114 VAL HG11 H 1 0.61 0.025 . 2 . . . . . . . . 6313 1 1409 . 1 1 114 114 VAL HG12 H 1 0.61 0.025 . 2 . . . . . . . . 6313 1 1410 . 1 1 114 114 VAL HG13 H 1 0.61 0.025 . 2 . . . . . . . . 6313 1 1411 . 1 1 114 114 VAL HG21 H 1 -0.33 0.025 . 2 . . . . . . . . 6313 1 1412 . 1 1 114 114 VAL HG22 H 1 -0.33 0.025 . 2 . . . . . . . . 6313 1 1413 . 1 1 114 114 VAL HG23 H 1 -0.33 0.025 . 2 . . . . . . . . 6313 1 1414 . 1 1 114 114 VAL CG1 C 13 20.8 0.4 . 1 . . . . . . . . 6313 1 1415 . 1 1 114 114 VAL CG2 C 13 20.8 0.4 . 1 . . . . . . . . 6313 1 1416 . 1 1 114 114 VAL C C 13 178.0 0.4 . 1 . . . . . . . . 6313 1 1417 . 1 1 115 115 ALA N N 15 120.5 0.4 . 1 . . . . . . . . 6313 1 1418 . 1 1 115 115 ALA H H 1 8.70 0.025 . 1 . . . . . . . . 6313 1 1419 . 1 1 115 115 ALA CA C 13 55.0 0.4 . 1 . . . . . . . . 6313 1 1420 . 1 1 115 115 ALA HA H 1 3.96 0.025 . 1 . . . . . . . . 6313 1 1421 . 1 1 115 115 ALA HB1 H 1 1.41 0.025 . 1 . . . . . . . . 6313 1 1422 . 1 1 115 115 ALA HB2 H 1 1.41 0.025 . 1 . . . . . . . . 6313 1 1423 . 1 1 115 115 ALA HB3 H 1 1.41 0.025 . 1 . . . . . . . . 6313 1 1424 . 1 1 115 115 ALA CB C 13 18.4 0.4 . 1 . . . . . . . . 6313 1 1425 . 1 1 115 115 ALA C C 13 179.1 0.4 . 1 . . . . . . . . 6313 1 1426 . 1 1 116 116 THR N N 15 112.9 0.4 . 1 . . . . . . . . 6313 1 1427 . 1 1 116 116 THR H H 1 8.68 0.025 . 1 . . . . . . . . 6313 1 1428 . 1 1 116 116 THR CA C 13 66.1 0.4 . 1 . . . . . . . . 6313 1 1429 . 1 1 116 116 THR HA H 1 3.78 0.025 . 1 . . . . . . . . 6313 1 1430 . 1 1 116 116 THR CB C 13 68.2 0.4 . 1 . . . . . . . . 6313 1 1431 . 1 1 116 116 THR HB H 1 4.25 0.025 . 1 . . . . . . . . 6313 1 1432 . 1 1 116 116 THR HG21 H 1 1.21 0.025 . 1 . . . . . . . . 6313 1 1433 . 1 1 116 116 THR HG22 H 1 1.21 0.025 . 1 . . . . . . . . 6313 1 1434 . 1 1 116 116 THR HG23 H 1 1.21 0.025 . 1 . . . . . . . . 6313 1 1435 . 1 1 116 116 THR CG2 C 13 21.5 0.4 . 1 . . . . . . . . 6313 1 1436 . 1 1 116 116 THR C C 13 177.0 0.4 . 1 . . . . . . . . 6313 1 1437 . 1 1 117 117 CYS N N 15 126.0 0.4 . 1 . . . . . . . . 6313 1 1438 . 1 1 117 117 CYS H H 1 7.89 0.025 . 1 . . . . . . . . 6313 1 1439 . 1 1 117 117 CYS CA C 13 59.2 0.4 . 1 . . . . . . . . 6313 1 1440 . 1 1 117 117 CYS HA H 1 4.32 0.025 . 1 . . . . . . . . 6313 1 1441 . 1 1 117 117 CYS CB C 13 35.3 0.4 . 1 . . . . . . . . 6313 1 1442 . 1 1 117 117 CYS HB2 H 1 3.34 0.025 . 2 . . . . . . . . 6313 1 1443 . 1 1 117 117 CYS HB3 H 1 3.14 0.025 . 2 . . . . . . . . 6313 1 1444 . 1 1 117 117 CYS C C 13 175.1 0.4 . 1 . . . . . . . . 6313 1 1445 . 1 1 118 118 PHE N N 15 124.4 0.4 . 1 . . . . . . . . 6313 1 1446 . 1 1 118 118 PHE H H 1 8.83 0.025 . 1 . . . . . . . . 6313 1 1447 . 1 1 118 118 PHE CA C 13 60.7 0.4 . 1 . . . . . . . . 6313 1 1448 . 1 1 118 118 PHE HA H 1 3.89 0.025 . 1 . . . . . . . . 6313 1 1449 . 1 1 118 118 PHE CB C 13 39.2 0.4 . 1 . . . . . . . . 6313 1 1450 . 1 1 118 118 PHE HB2 H 1 2.86 0.025 . 2 . . . . . . . . 6313 1 1451 . 1 1 118 118 PHE HB3 H 1 3.42 0.025 . 2 . . . . . . . . 6313 1 1452 . 1 1 118 118 PHE HD1 H 1 7.05 0.025 . 1 . . . . . . . . 6313 1 1453 . 1 1 118 118 PHE HD2 H 1 7.05 0.025 . 1 . . . . . . . . 6313 1 1454 . 1 1 118 118 PHE HE1 H 1 7.28 0.025 . 1 . . . . . . . . 6313 1 1455 . 1 1 118 118 PHE HE2 H 1 7.28 0.025 . 1 . . . . . . . . 6313 1 1456 . 1 1 118 118 PHE CD1 C 13 133.1 0.4 . 1 . . . . . . . . 6313 1 1457 . 1 1 118 118 PHE CE1 C 13 131.4 0.4 . 1 . . . . . . . . 6313 1 1458 . 1 1 118 118 PHE CZ C 13 129.6 0.4 . 1 . . . . . . . . 6313 1 1459 . 1 1 118 118 PHE HZ H 1 7.05 0.025 . 1 . . . . . . . . 6313 1 1460 . 1 1 118 118 PHE C C 13 175.9 0.4 . 1 . . . . . . . . 6313 1 1461 . 1 1 119 119 LYS N N 15 119.2 0.4 . 1 . . . . . . . . 6313 1 1462 . 1 1 119 119 LYS H H 1 8.54 0.025 . 1 . . . . . . . . 6313 1 1463 . 1 1 119 119 LYS CA C 13 58.9 0.4 . 1 . . . . . . . . 6313 1 1464 . 1 1 119 119 LYS HA H 1 3.94 0.025 . 1 . . . . . . . . 6313 1 1465 . 1 1 119 119 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 6313 1 1466 . 1 1 119 119 LYS HB2 H 1 1.75 0.025 . 2 . . . . . . . . 6313 1 1467 . 1 1 119 119 LYS HB3 H 1 1.59 0.025 . 2 . . . . . . . . 6313 1 1468 . 1 1 119 119 LYS CG C 13 24.7 0.4 . 1 . . . . . . . . 6313 1 1469 . 1 1 119 119 LYS HG2 H 1 1.50 0.025 . 2 . . . . . . . . 6313 1 1470 . 1 1 119 119 LYS HG3 H 1 1.37 0.025 . 2 . . . . . . . . 6313 1 1471 . 1 1 119 119 LYS CD C 13 29.1 0.4 . 1 . . . . . . . . 6313 1 1472 . 1 1 119 119 LYS HD2 H 1 1.69 0.025 . 1 . . . . . . . . 6313 1 1473 . 1 1 119 119 LYS HD3 H 1 1.69 0.025 . 1 . . . . . . . . 6313 1 1474 . 1 1 119 119 LYS CE C 13 41.8 0.4 . 1 . . . . . . . . 6313 1 1475 . 1 1 119 119 LYS HE2 H 1 2.90 0.025 . 2 . . . . . . . . 6313 1 1476 . 1 1 119 119 LYS HE3 H 1 2.80 0.025 . 2 . . . . . . . . 6313 1 1477 . 1 1 119 119 LYS C C 13 177.3 0.4 . 1 . . . . . . . . 6313 1 1478 . 1 1 120 120 ALA N N 15 119.0 0.4 . 1 . . . . . . . . 6313 1 1479 . 1 1 120 120 ALA H H 1 7.58 0.025 . 1 . . . . . . . . 6313 1 1480 . 1 1 120 120 ALA CA C 13 55.0 0.4 . 1 . . . . . . . . 6313 1 1481 . 1 1 120 120 ALA HA H 1 4.18 0.025 . 1 . . . . . . . . 6313 1 1482 . 1 1 120 120 ALA HB1 H 1 1.53 0.025 . 1 . . . . . . . . 6313 1 1483 . 1 1 120 120 ALA HB2 H 1 1.53 0.025 . 1 . . . . . . . . 6313 1 1484 . 1 1 120 120 ALA HB3 H 1 1.53 0.025 . 1 . . . . . . . . 6313 1 1485 . 1 1 120 120 ALA CB C 13 17.5 0.4 . 1 . . . . . . . . 6313 1 1486 . 1 1 120 120 ALA C C 13 181.4 0.4 . 1 . . . . . . . . 6313 1 1487 . 1 1 121 121 GLU N N 15 117.8 0.4 . 1 . . . . . . . . 6313 1 1488 . 1 1 121 121 GLU H H 1 7.98 0.025 . 1 . . . . . . . . 6313 1 1489 . 1 1 121 121 GLU CA C 13 58.1 0.4 . 1 . . . . . . . . 6313 1 1490 . 1 1 121 121 GLU HA H 1 3.93 0.025 . 1 . . . . . . . . 6313 1 1491 . 1 1 121 121 GLU CB C 13 29.4 0.4 . 1 . . . . . . . . 6313 1 1492 . 1 1 121 121 GLU HB2 H 1 1.93 0.025 . 2 . . . . . . . . 6313 1 1493 . 1 1 121 121 GLU HB3 H 1 1.87 0.025 . 2 . . . . . . . . 6313 1 1494 . 1 1 121 121 GLU CG C 13 34.9 0.4 . 1 . . . . . . . . 6313 1 1495 . 1 1 121 121 GLU HG2 H 1 2.45 0.025 . 2 . . . . . . . . 6313 1 1496 . 1 1 121 121 GLU HG3 H 1 2.26 0.025 . 2 . . . . . . . . 6313 1 1497 . 1 1 121 121 GLU C C 13 179.0 0.4 . 1 . . . . . . . . 6313 1 1498 . 1 1 122 122 ILE N N 15 120.9 0.4 . 1 . . . . . . . . 6313 1 1499 . 1 1 122 122 ILE H H 1 8.19 0.025 . 1 . . . . . . . . 6313 1 1500 . 1 1 122 122 ILE CA C 13 61.3 0.4 . 1 . . . . . . . . 6313 1 1501 . 1 1 122 122 ILE HA H 1 3.50 0.025 . 1 . . . . . . . . 6313 1 1502 . 1 1 122 122 ILE CB C 13 34.3 0.4 . 1 . . . . . . . . 6313 1 1503 . 1 1 122 122 ILE HB H 1 2.16 0.025 . 1 . . . . . . . . 6313 1 1504 . 1 1 122 122 ILE HG21 H 1 0.49 0.025 . 1 . . . . . . . . 6313 1 1505 . 1 1 122 122 ILE HG22 H 1 0.49 0.025 . 1 . . . . . . . . 6313 1 1506 . 1 1 122 122 ILE HG23 H 1 0.49 0.025 . 1 . . . . . . . . 6313 1 1507 . 1 1 122 122 ILE CG2 C 13 19.0 0.4 . 1 . . . . . . . . 6313 1 1508 . 1 1 122 122 ILE CG1 C 13 26.1 0.4 . 1 . . . . . . . . 6313 1 1509 . 1 1 122 122 ILE HG12 H 1 1.13 0.025 . 2 . . . . . . . . 6313 1 1510 . 1 1 122 122 ILE HG13 H 1 0.56 0.025 . 2 . . . . . . . . 6313 1 1511 . 1 1 122 122 ILE HD11 H 1 0.38 0.025 . 1 . . . . . . . . 6313 1 1512 . 1 1 122 122 ILE HD12 H 1 0.38 0.025 . 1 . . . . . . . . 6313 1 1513 . 1 1 122 122 ILE HD13 H 1 0.38 0.025 . 1 . . . . . . . . 6313 1 1514 . 1 1 122 122 ILE CD1 C 13 9.6 0.4 . 1 . . . . . . . . 6313 1 1515 . 1 1 122 122 ILE C C 13 179.5 0.4 . 1 . . . . . . . . 6313 1 1516 . 1 1 123 123 HIS N N 15 118.8 0.4 . 1 . . . . . . . . 6313 1 1517 . 1 1 123 123 HIS H H 1 8.38 0.025 . 1 . . . . . . . . 6313 1 1518 . 1 1 123 123 HIS CA C 13 58.9 0.4 . 1 . . . . . . . . 6313 1 1519 . 1 1 123 123 HIS HA H 1 4.61 0.025 . 1 . . . . . . . . 6313 1 1520 . 1 1 123 123 HIS CB C 13 27.9 0.4 . 1 . . . . . . . . 6313 1 1521 . 1 1 123 123 HIS HB2 H 1 3.23 0.025 . 1 . . . . . . . . 6313 1 1522 . 1 1 123 123 HIS HB3 H 1 3.23 0.025 . 1 . . . . . . . . 6313 1 1523 . 1 1 123 123 HIS CD2 C 13 125.6 0.4 . 1 . . . . . . . . 6313 1 1524 . 1 1 123 123 HIS CE1 C 13 138.8 0.4 . 1 . . . . . . . . 6313 1 1525 . 1 1 123 123 HIS HD2 H 1 7.14 0.025 . 1 . . . . . . . . 6313 1 1526 . 1 1 123 123 HIS HE1 H 1 8.19 0.025 . 1 . . . . . . . . 6313 1 1527 . 1 1 123 123 HIS C C 13 179.5 0.4 . 1 . . . . . . . . 6313 1 1528 . 1 1 124 124 LYS N N 15 121.0 0.4 . 1 . . . . . . . . 6313 1 1529 . 1 1 124 124 LYS H H 1 7.70 0.025 . 1 . . . . . . . . 6313 1 1530 . 1 1 124 124 LYS CA C 13 59.1 0.4 . 1 . . . . . . . . 6313 1 1531 . 1 1 124 124 LYS HA H 1 3.90 0.025 . 1 . . . . . . . . 6313 1 1532 . 1 1 124 124 LYS CB C 13 32.1 0.4 . 1 . . . . . . . . 6313 1 1533 . 1 1 124 124 LYS HB2 H 1 1.83 0.025 . 1 . . . . . . . . 6313 1 1534 . 1 1 124 124 LYS HB3 H 1 1.83 0.025 . 1 . . . . . . . . 6313 1 1535 . 1 1 124 124 LYS CG C 13 25.0 0.4 . 1 . . . . . . . . 6313 1 1536 . 1 1 124 124 LYS HG2 H 1 1.33 0.025 . 2 . . . . . . . . 6313 1 1537 . 1 1 124 124 LYS HG3 H 1 1.56 0.025 . 2 . . . . . . . . 6313 1 1538 . 1 1 124 124 LYS CD C 13 29.3 0.4 . 1 . . . . . . . . 6313 1 1539 . 1 1 124 124 LYS HD2 H 1 1.60 0.025 . 1 . . . . . . . . 6313 1 1540 . 1 1 124 124 LYS HD3 H 1 1.60 0.025 . 1 . . . . . . . . 6313 1 1541 . 1 1 124 124 LYS CE C 13 41.5 0.4 . 1 . . . . . . . . 6313 1 1542 . 1 1 124 124 LYS HE2 H 1 2.76 0.025 . 1 . . . . . . . . 6313 1 1543 . 1 1 124 124 LYS HE3 H 1 2.76 0.025 . 1 . . . . . . . . 6313 1 1544 . 1 1 124 124 LYS C C 13 178.0 0.4 . 1 . . . . . . . . 6313 1 1545 . 1 1 125 125 LEU N N 15 117.4 0.4 . 1 . . . . . . . . 6313 1 1546 . 1 1 125 125 LEU H H 1 6.91 0.025 . 1 . . . . . . . . 6313 1 1547 . 1 1 125 125 LEU CA C 13 54.7 0.4 . 1 . . . . . . . . 6313 1 1548 . 1 1 125 125 LEU HA H 1 3.76 0.025 . 1 . . . . . . . . 6313 1 1549 . 1 1 125 125 LEU CB C 13 40.8 0.4 . 1 . . . . . . . . 6313 1 1550 . 1 1 125 125 LEU HB2 H 1 0.76 0.025 . 2 . . . . . . . . 6313 1 1551 . 1 1 125 125 LEU HB3 H 1 -0.04 0.025 . 2 . . . . . . . . 6313 1 1552 . 1 1 125 125 LEU CG C 13 25.6 0.4 . 1 . . . . . . . . 6313 1 1553 . 1 1 125 125 LEU HG H 1 1.13 0.025 . 1 . . . . . . . . 6313 1 1554 . 1 1 125 125 LEU HD11 H 1 -0.34 0.025 . 2 . . . . . . . . 6313 1 1555 . 1 1 125 125 LEU HD12 H 1 -0.34 0.025 . 2 . . . . . . . . 6313 1 1556 . 1 1 125 125 LEU HD13 H 1 -0.34 0.025 . 2 . . . . . . . . 6313 1 1557 . 1 1 125 125 LEU HD21 H 1 0.32 0.025 . 2 . . . . . . . . 6313 1 1558 . 1 1 125 125 LEU HD22 H 1 0.32 0.025 . 2 . . . . . . . . 6313 1 1559 . 1 1 125 125 LEU HD23 H 1 0.32 0.025 . 2 . . . . . . . . 6313 1 1560 . 1 1 125 125 LEU CD1 C 13 24.2 0.4 . 1 . . . . . . . . 6313 1 1561 . 1 1 125 125 LEU CD2 C 13 21.4 0.4 . 1 . . . . . . . . 6313 1 1562 . 1 1 125 125 LEU C C 13 175.9 0.4 . 1 . . . . . . . . 6313 1 1563 . 1 1 126 126 ASN N N 15 112.1 0.4 . 1 . . . . . . . . 6313 1 1564 . 1 1 126 126 ASN H H 1 7.95 0.025 . 1 . . . . . . . . 6313 1 1565 . 1 1 126 126 ASN CA C 13 54.0 0.4 . 1 . . . . . . . . 6313 1 1566 . 1 1 126 126 ASN HA H 1 4.46 0.025 . 1 . . . . . . . . 6313 1 1567 . 1 1 126 126 ASN CB C 13 36.7 0.4 . 1 . . . . . . . . 6313 1 1568 . 1 1 126 126 ASN HB2 H 1 2.81 0.025 . 2 . . . . . . . . 6313 1 1569 . 1 1 126 126 ASN HB3 H 1 3.19 0.025 . 2 . . . . . . . . 6313 1 1570 . 1 1 126 126 ASN ND2 N 15 111.6 0.4 . 1 . . . . . . . . 6313 1 1571 . 1 1 126 126 ASN HD21 H 1 7.49 0.025 . 2 . . . . . . . . 6313 1 1572 . 1 1 126 126 ASN HD22 H 1 6.78 0.025 . 2 . . . . . . . . 6313 1 1573 . 1 1 126 126 ASN C C 13 175.7 0.4 . 1 . . . . . . . . 6313 1 1574 . 1 1 127 127 TRP N N 15 116.9 0.4 . 1 . . . . . . . . 6313 1 1575 . 1 1 127 127 TRP H H 1 7.52 0.025 . 1 . . . . . . . . 6313 1 1576 . 1 1 127 127 TRP CA C 13 54.7 0.4 . 1 . . . . . . . . 6313 1 1577 . 1 1 127 127 TRP HA H 1 4.71 0.025 . 1 . . . . . . . . 6313 1 1578 . 1 1 127 127 TRP CB C 13 29.6 0.4 . 1 . . . . . . . . 6313 1 1579 . 1 1 127 127 TRP HB2 H 1 3.05 0.025 . 2 . . . . . . . . 6313 1 1580 . 1 1 127 127 TRP HB3 H 1 2.85 0.025 . 2 . . . . . . . . 6313 1 1581 . 1 1 127 127 TRP CD1 C 13 124.1 0.4 . 1 . . . . . . . . 6313 1 1582 . 1 1 127 127 TRP CE3 C 13 120.6 0.4 . 1 . . . . . . . . 6313 1 1583 . 1 1 127 127 TRP NE1 N 15 126.8 0.4 . 1 . . . . . . . . 6313 1 1584 . 1 1 127 127 TRP HD1 H 1 6.71 0.025 . 1 . . . . . . . . 6313 1 1585 . 1 1 127 127 TRP HE3 H 1 7.18 0.025 . 1 . . . . . . . . 6313 1 1586 . 1 1 127 127 TRP CZ3 C 13 121.7 0.4 . 1 . . . . . . . . 6313 1 1587 . 1 1 127 127 TRP CZ2 C 13 115.6 0.4 . 1 . . . . . . . . 6313 1 1588 . 1 1 127 127 TRP HE1 H 1 9.98 0.025 . 1 . . . . . . . . 6313 1 1589 . 1 1 127 127 TRP HZ3 H 1 6.66 0.025 . 1 . . . . . . . . 6313 1 1590 . 1 1 127 127 TRP CH2 C 13 125.5 0.4 . 1 . . . . . . . . 6313 1 1591 . 1 1 127 127 TRP HZ2 H 1 7.41 0.025 . 1 . . . . . . . . 6313 1 1592 . 1 1 127 127 TRP HH2 H 1 7.06 0.025 . 1 . . . . . . . . 6313 1 1593 . 1 1 127 127 TRP C C 13 173.3 0.4 . 1 . . . . . . . . 6313 1 1594 . 1 1 128 128 ALA N N 15 124.0 0.4 . 1 . . . . . . . . 6313 1 1595 . 1 1 128 128 ALA H H 1 7.58 0.025 . 1 . . . . . . . . 6313 1 1596 . 1 1 128 128 ALA CA C 13 52.9 0.4 . 1 . . . . . . . . 6313 1 1597 . 1 1 128 128 ALA HA H 1 3.72 0.025 . 1 . . . . . . . . 6313 1 1598 . 1 1 128 128 ALA HB1 H 1 0.71 0.025 . 1 . . . . . . . . 6313 1 1599 . 1 1 128 128 ALA HB2 H 1 0.71 0.025 . 1 . . . . . . . . 6313 1 1600 . 1 1 128 128 ALA HB3 H 1 0.71 0.025 . 1 . . . . . . . . 6313 1 1601 . 1 1 128 128 ALA CB C 13 20.7 0.4 . 1 . . . . . . . . 6313 1 1602 . 1 1 128 128 ALA C C 13 181.1 0.4 . 1 . . . . . . . . 6313 1 stop_ save_