data_5461 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments Itk SH2 domain, conformation corresponding to cis and trans proline 287 ; _BMRB_accession_number 5461 _BMRB_flat_file_name bmr5461.str _Entry_type original _Submission_date 2002-07-15 _Accession_date 2002-07-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mallis Robert J. . 2 Brazin Kristine N. . 3 Fulton D. Bruce . 4 Andreotti Amy H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1251 "13C chemical shifts" 724 "15N chemical shifts" 234 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-20 original author . stop_ _Original_release_date 2003-02-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Characterization of a Proline-driven Conformational Switch within the Itk SH2 Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22337317 _PubMed_ID 12402030 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mallis Robert J. . 2 Brazin Kristine N. . 3 Fulton D. Bruce . 4 Andreotti Amy H. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 9 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 900 _Page_last 905 _Year 2002 _Details . loop_ _Keyword ITK SH2 'Proline cis/trans isomerization' 'non-receptor tyrosine kinase' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Brazin KN, Fulton DB, Andreotti AH J Mol Biol. 2000 Sep 22;302(3):607-23. ; _Citation_title 'A specific intermolecular association between the regulatory domains of a Tec family kinase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10986122 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brazin 'K N' N. . 2 Fulton 'D B' B. . 3 Andreotti 'A H' H. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 302 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 607 _Page_last 623 _Year 2000 _Details ; Interleukin-2 tyrosine kinase (Itk), is a T-cell specific tyrosine kinase of the Tec family. We have examined a novel intermolecular interaction between the SH3 and SH2 domains of Itk. In addition to the interaction between the isolated domains, we have found that the dual SH3/SH2 domain-containing fragment of Itk self-associates in a specific manner in solution. Tec family members contain the SH3, SH2 and catalytic domains common to many kinase families but are distinguished by a unique amino-terminal sequence, which contains a proline-rich stretch. Previous work has identified an intramolecular regulatory association between the proline-rich region and the adjacent SH3 domain of Itk. The intermolecular interaction between the SH3 and SH2 domains of Itk that we describe provides a possible mechanism for displacement of this intramolecular regulatory sequence, a step that may be required for full Tec kinase activation. Additionally, localization of the interacting surfaces on both the SH3 and SH2 domains by chemical shift mapping has provided information about the molecular details of this recognition event. The interaction involves the conserved aromatic binding pocket of the SH3 domain and a newly defined binding surface on the SH2 domain. The interacting residues on the SH2 domain do not conform to the consensus motif for an SH3 proline-rich ligand. Interestingly, we note a striking correlation between the SH2 residues that mediate this interaction and those residues that, when mutated in the Tec family member Btk, cause the hereditary immune disorder, X-linked agamaglobulinemia. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Brazin KN, Mallis RJ, Fulton DB, Andreotti AH. Regulation of the tyrosine kinase Itk by the peptidyl-prolyl isomerase cyclophilin A. Proc Natl Acad Sci U S A. 2002 Feb 19;99(4):1899-904. ; _Citation_title 'Regulation of the tyrosine kinase Itk by the peptidyl-prolyl isomerase cyclophilin A.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11830645 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brazin 'Kristine N' N. . 2 Mallis 'Robert J' J. . 3 Fulton 'D Bruce' B. . 4 Andreotti 'Amy H' H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1899 _Page_last 1904 _Year 2002 _Details ; Interleukin-2 tyrosine kinase (Itk) is a nonreceptor protein tyrosine kinase of the Tec family that participates in the intracellular signaling events leading to T cell activation. Tec family members contain the conserved SH3, SH2, and catalytic domains common to many kinase families, but they are distinguished by unique sequences outside of this region. The mechanism by which Itk and related Tec kinases are regulated is not well understood. Our studies indicate that Itk catalytic activity is inhibited by the peptidyl prolyl isomerase activity of cyclophilin A (CypA). NMR structural studies combined with mutational analysis show that a proline-dependent conformational switch within the Itk SH2 domain regulates substrate recognition and mediates regulatory interactions with the active site of CypA. CypA and Itk form a stable complex in Jurkat T cells that is disrupted by treatment with cyclosporin A. Moreover, the phosphorylation levels of Itk and a downstream substrate of Itk, PLCgamma1, are increased in Jurkat T cells that have been treated with cyclosporin A. These findings support a novel mode of tyrosine kinase regulation for a Tec family member and provide a molecular basis for understanding a cellular function of the ubiquitous peptidyl prolyl isomerase, CypA. ; save_ ################################## # Molecular system description # ################################## save_system_Itk_SH2 _Saveframe_category molecular_system _Mol_system_name 'Interleukin-2 tyrosine kinase src homology 2 domain' _Abbreviation_common 'Itk SH2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Itk SH2' $Itk_SH2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'tyrosine kinase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Itk_SH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Interleukin-2 tyrosine kinase src homology 2 domain' _Abbreviation_common 'Itk SH2' _Molecular_mass 12700 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GSPNNLETYEWYNKSISRDK AEKLLLDTGKEGAFMVRDSR TPGTYTVSVFTKAIISENPC IKHYHIKETNDSPKRYYVAE KYVFDSIPLLIQYHQYNGGG LVTRLRYPVCGSPGIHRD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 ASN 5 ASN 6 LEU 7 GLU 8 THR 9 TYR 10 GLU 11 TRP 12 TYR 13 ASN 14 LYS 15 SER 16 ILE 17 SER 18 ARG 19 ASP 20 LYS 21 ALA 22 GLU 23 LYS 24 LEU 25 LEU 26 LEU 27 ASP 28 THR 29 GLY 30 LYS 31 GLU 32 GLY 33 ALA 34 PHE 35 MET 36 VAL 37 ARG 38 ASP 39 SER 40 ARG 41 THR 42 PRO 43 GLY 44 THR 45 TYR 46 THR 47 VAL 48 SER 49 VAL 50 PHE 51 THR 52 LYS 53 ALA 54 ILE 55 ILE 56 SER 57 GLU 58 ASN 59 PRO 60 CYS 61 ILE 62 LYS 63 HIS 64 TYR 65 HIS 66 ILE 67 LYS 68 GLU 69 THR 70 ASN 71 ASP 72 SER 73 PRO 74 LYS 75 ARG 76 TYR 77 TYR 78 VAL 79 ALA 80 GLU 81 LYS 82 TYR 83 VAL 84 PHE 85 ASP 86 SER 87 ILE 88 PRO 89 LEU 90 LEU 91 ILE 92 GLN 93 TYR 94 HIS 95 GLN 96 TYR 97 ASN 98 GLY 99 GLY 100 GLY 101 LEU 102 VAL 103 THR 104 ARG 105 LEU 106 ARG 107 TYR 108 PRO 109 VAL 110 CYS 111 GLY 112 SER 113 PRO 114 GLY 115 ILE 116 HIS 117 ARG 118 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15912 Itk_SH2_domain 91.53 110 100.00 100.00 1.66e-73 BMRB 16809 Itk_SH2_domain 91.53 108 100.00 100.00 1.43e-73 PDB 1LUI "Nmr Structures Of Itk Sh2 Domain, Pro287cis Isoform, Ensemble Of 20 Low Energy Structures" 91.53 110 100.00 100.00 1.52e-73 PDB 1LUK "Nmr Structure Of The Itk Sh2 Domain, Pro287cis, Energy Minimized Average Structure" 91.53 110 100.00 100.00 1.52e-73 PDB 1LUM "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, 20 Low Energy Structures" 91.53 110 100.00 100.00 1.52e-73 PDB 1LUN "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, Energy Minimized Average Structure" 91.53 110 100.00 100.00 1.52e-73 PDB 2ETZ "The Nmr Minimized Average Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" 91.53 109 100.00 100.00 1.48e-73 PDB 2EU0 "The Nmr Ensemble Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" 91.53 109 100.00 100.00 1.48e-73 PDB 2K79 "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 91.53 110 100.00 100.00 1.66e-73 PDB 2K7A "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 91.53 110 100.00 100.00 1.66e-73 PDB 3S9K "Crystal Structure Of The Itk Sh2 Domain" 100.00 118 100.00 100.00 1.13e-81 DBJ BAA03129 "tyrosine kinase [Mus musculus]" 93.22 619 99.09 99.09 4.87e-69 DBJ BAC29830 "unnamed protein product [Mus musculus]" 55.93 347 100.00 100.00 5.31e-38 DBJ BAE32118 "unnamed protein product [Mus musculus]" 93.22 622 99.09 99.09 4.92e-69 GB AAA39337 "T-cell-specific tyrosine kinase [Mus musculus]" 93.22 625 99.09 99.09 5.30e-69 GB AAA40518 "tyrosine kinase [Mus musculus]" 93.22 619 99.09 99.09 4.87e-69 GB AAI28375 "IL2-inducible T-cell kinase [Mus musculus]" 93.22 619 99.09 99.09 4.87e-69 GB AAI28376 "IL2-inducible T-cell kinase [Mus musculus]" 93.22 618 99.09 99.09 4.88e-69 GB EDL33821 "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" 93.22 625 99.09 99.09 5.30e-69 REF NP_001102295 "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" 94.07 626 97.30 98.20 1.55e-66 REF NP_001268894 "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" 93.22 625 99.09 99.09 5.30e-69 REF NP_001268895 "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" 93.22 622 99.09 99.09 4.92e-69 REF NP_001268897 "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" 93.22 618 99.09 99.09 4.88e-69 REF NP_034713 "tyrosine-protein kinase ITK/TSK isoform 2 [Mus musculus]" 93.22 619 99.09 99.09 4.87e-69 SP Q03526 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" 93.22 625 99.09 99.09 5.30e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Itk_SH2 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Itk_SH2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Itk_SH2 1.0 mM '[U-95% 13C; U-98% 15N]' NaCl 75 mM . KPO4 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Saveframe_category software _Name Xwinnmr _Version . loop_ _Task 'spectrum acquisition' phasing stop_ _Details . save_ save_NmrView _Saveframe_category software _Name NmrView _Version 4.1.3 loop_ _Task assignments 'restraint generation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label . save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label . save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label . save_ save_3D_15N-15N-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-15N-1H NOESY' _Sample_label . save_ save_3D_1H-13C_HCCH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HCCH' _Sample_label . save_ save_3D_1H-13C-15N_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HNCACB' _Sample_label . save_ save_3D_1H-13C-15N_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HN(CO)CACB' _Sample_label . save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label . save_ save_2D_1H-1H_ROESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-15N-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HCCH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HN(CO)CACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.05 n/a temperature 298 0.5 K 'ionic strength' 0.15 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_Itk_SH2_cis_cs _Saveframe_category assigned_chemical_shifts _Details ; The chemical shifts listed in this table are for the cis conformer of proline 287. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Itk SH2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 ASN CA C 53.231 . 1 2 . 4 ASN HA H 4.758 . 1 3 . 4 ASN CB C 39.193 . 1 4 . 4 ASN HB2 H 2.839 . 2 5 . 4 ASN ND2 N 113.199 . 1 6 . 4 ASN HD21 H 7.730 . 2 7 . 4 ASN HD22 H 6.737 . 2 8 . 5 ASN CA C 53.513 . 1 9 . 5 ASN HA H 4.751 . 1 10 . 5 ASN CB C 38.449 . 1 11 . 5 ASN HB3 H 2.896 . 2 12 . 5 ASN HB2 H 2.964 . 2 13 . 5 ASN ND2 N 112.658 . 1 14 . 5 ASN HD21 H 6.984 . 2 15 . 5 ASN HD22 H 7.653 . 2 16 . 6 LEU N N 122.824 . 1 17 . 6 LEU H H 8.432 . 1 18 . 6 LEU CA C 56.684 . 1 19 . 6 LEU HA H 4.056 . 1 20 . 6 LEU CB C 40.582 . 1 21 . 6 LEU HB2 H 0.785 . 2 22 . 6 LEU CG C 26.654 . 1 23 . 6 LEU HG H 1.249 . 1 24 . 6 LEU CD1 C 24.899 . 2 25 . 6 LEU HD1 H -0.002 . 4 26 . 6 LEU CD2 C 22.655 . 2 27 . 6 LEU HD2 H 0.414 . 4 28 . 7 GLU N N 114.524 . 1 29 . 7 GLU H H 8.234 . 1 30 . 7 GLU CA C 59.181 . 1 31 . 7 GLU HA H 4.279 . 1 32 . 7 GLU CB C 29.467 . 1 33 . 7 GLU HB3 H 2.201 . 2 34 . 7 GLU HB2 H 2.104 . 2 35 . 7 GLU CG C 37.704 . 1 36 . 7 GLU HG2 H 2.463 . 2 37 . 8 THR N N 109.582 . 1 38 . 8 THR H H 7.487 . 1 39 . 8 THR CA C 62.679 . 1 40 . 8 THR HA H 4.045 . 1 41 . 8 THR CB C 69.207 . 1 42 . 8 THR HB H 3.995 . 1 43 . 8 THR CG2 C 21.213 . 1 44 . 8 THR HG2 H 0.975 . 1 45 . 9 TYR N N 121.520 . 1 46 . 9 TYR H H 7.545 . 1 47 . 9 TYR CA C 58.394 . 1 48 . 9 TYR HA H 4.123 . 1 49 . 9 TYR CB C 37.945 . 1 50 . 9 TYR HB3 H 0.649 . 2 51 . 9 TYR HB2 H 1.490 . 2 52 . 9 TYR CD1 C 130.056 . 2 53 . 9 TYR HD1 H 6.915 . 2 54 . 9 TYR HE1 H 6.759 . 2 55 . 9 TYR HE2 H 6.747 . 2 56 . 9 TYR HD2 H 6.902 . 2 57 . 10 GLU N N 123.328 . 1 58 . 10 GLU H H 9.175 . 1 59 . 10 GLU CA C 58.559 . 1 60 . 10 GLU HA H 4.037 . 1 61 . 10 GLU CB C 29.767 . 1 62 . 10 GLU HB3 H 1.995 . 2 63 . 10 GLU HB2 H 2.071 . 2 64 . 10 GLU CG C 36.414 . 1 65 . 10 GLU HG2 H 2.245 . 2 66 . 11 TRP N N 108.605 . 1 67 . 11 TRP H H 6.194 . 1 68 . 11 TRP CA C 53.341 . 1 69 . 11 TRP HA H 4.394 . 1 70 . 11 TRP CB C 30.953 . 1 71 . 11 TRP HB3 H 2.697 . 2 72 . 11 TRP HB2 H 3.536 . 2 73 . 11 TRP HE1 H 10.937 . 2 74 . 11 TRP HZ2 H 6.582 . 2 75 . 11 TRP HH2 H 6.163 . 1 76 . 11 TRP HZ3 H 6.551 . 2 77 . 11 TRP HE3 H 7.256 . 2 78 . 12 TYR N N 123.271 . 1 79 . 12 TYR H H 7.481 . 1 80 . 12 TYR CA C 56.778 . 1 81 . 12 TYR HA H 5.586 . 1 82 . 12 TYR CB C 38.018 . 1 83 . 12 TYR HB3 H 2.941 . 2 84 . 12 TYR HB2 H 2.740 . 2 85 . 12 TYR CD1 C 130.084 . 2 86 . 12 TYR HD1 H 6.911 . 2 87 . 12 TYR HE1 H 6.871 . 2 88 . 12 TYR HE2 H 6.867 . 2 89 . 12 TYR HD2 H 6.895 . 2 90 . 13 ASN N N 128.815 . 1 91 . 13 ASN H H 8.732 . 1 92 . 13 ASN CA C 51.775 . 1 93 . 13 ASN HA H 4.762 . 1 94 . 13 ASN CB C 41.817 . 1 95 . 13 ASN HB3 H 2.512 . 2 96 . 13 ASN HB2 H 2.650 . 2 97 . 13 ASN ND2 N 114.432 . 1 98 . 13 ASN HD21 H 6.712 . 2 99 . 13 ASN HD22 H 7.987 . 2 100 . 14 LYS N N 122.470 . 1 101 . 14 LYS H H 7.494 . 1 102 . 14 LYS CA C 57.444 . 1 103 . 14 LYS HA H 3.889 . 1 104 . 14 LYS CB C 32.986 . 1 105 . 14 LYS HB2 H 1.804 . 2 106 . 14 LYS CG C 24.684 . 1 107 . 14 LYS HG2 H 1.526 . 2 108 . 14 LYS CD C 29.966 . 1 109 . 14 LYS HD2 H 1.794 . 2 110 . 14 LYS CE C 42.422 . 1 111 . 14 LYS HE2 H 3.106 . 2 112 . 15 SER N N 115.970 . 1 113 . 15 SER H H 8.417 . 1 114 . 15 SER CA C 59.074 . 1 115 . 15 SER HA H 4.349 . 1 116 . 15 SER CB C 62.551 . 1 117 . 15 SER HB3 H 4.018 . 2 118 . 15 SER HB2 H 3.970 . 2 119 . 16 ILE N N 120.782 . 1 120 . 16 ILE H H 7.560 . 1 121 . 16 ILE CA C 60.528 . 1 122 . 16 ILE HA H 4.467 . 1 123 . 16 ILE CB C 39.943 . 1 124 . 16 ILE HB H 1.778 . 1 125 . 16 ILE CG1 C 27.967 . 2 126 . 16 ILE HG13 H 1.341 . 9 127 . 16 ILE HG12 H 1.491 . 9 128 . 16 ILE CD1 C 13.908 . 1 129 . 16 ILE HD1 H 0.768 . 1 130 . 16 ILE CG2 C 17.665 . 2 131 . 16 ILE HG2 H 0.930 . 4 132 . 17 SER N N 122.475 . 1 133 . 17 SER H H 8.182 . 1 134 . 17 SER CA C 57.124 . 1 135 . 17 SER HA H 4.571 . 1 136 . 17 SER CB C 65.516 . 1 137 . 17 SER HB3 H 4.074 . 2 138 . 17 SER HB2 H 4.349 . 2 139 . 18 ARG N N 122.788 . 1 140 . 18 ARG H H 9.044 . 1 141 . 18 ARG CA C 60.826 . 1 142 . 18 ARG HA H 3.589 . 1 143 . 18 ARG CB C 30.688 . 1 144 . 18 ARG HB3 H 1.970 . 2 145 . 18 ARG HB2 H 1.720 . 2 146 . 18 ARG CG C 27.439 . 1 147 . 18 ARG HG3 H 0.849 . 2 148 . 18 ARG HG2 H 1.335 . 2 149 . 18 ARG CD C 43.415 . 1 150 . 18 ARG HD2 H 2.974 . 2 151 . 19 ASP N N 116.206 . 1 152 . 19 ASP H H 8.475 . 1 153 . 19 ASP CA C 57.319 . 1 154 . 19 ASP HA H 4.343 . 1 155 . 19 ASP CB C 40.768 . 1 156 . 19 ASP HB3 H 2.648 . 2 157 . 19 ASP HB2 H 2.604 . 2 158 . 20 LYS N N 121.830 . 1 159 . 20 LYS H H 7.683 . 1 160 . 20 LYS CA C 58.849 . 1 161 . 20 LYS HA H 4.107 . 1 162 . 20 LYS CB C 32.257 . 1 163 . 20 LYS HB2 H 1.905 . 2 164 . 20 LYS HG2 H 1.493 . 2 165 . 20 LYS HD2 H 1.767 . 2 166 . 20 LYS CE C 42.375 . 1 167 . 20 LYS HE2 H 3.008 . 2 168 . 21 ALA N N 122.725 . 1 169 . 21 ALA H H 8.666 . 1 170 . 21 ALA CA C 55.686 . 1 171 . 21 ALA HA H 3.909 . 1 172 . 21 ALA CB C 19.569 . 1 173 . 21 ALA HB H 1.592 . 1 174 . 22 GLU N N 114.939 . 1 175 . 22 GLU H H 8.392 . 1 176 . 22 GLU CA C 61.097 . 1 177 . 22 GLU HA H 3.889 . 1 178 . 22 GLU CB C 28.990 . 1 179 . 22 GLU HB3 H 2.117 . 2 180 . 22 GLU HB2 H 2.355 . 2 181 . 22 GLU CG C 37.896 . 1 182 . 22 GLU HG3 H 2.116 . 2 183 . 22 GLU HG2 H 3.103 . 2 184 . 23 LYS N N 118.995 . 1 185 . 23 LYS H H 7.578 . 1 186 . 23 LYS CA C 59.672 . 1 187 . 23 LYS HA H 3.994 . 1 188 . 23 LYS CB C 32.530 . 1 189 . 23 LYS HB2 H 1.978 . 2 190 . 23 LYS CG C 25.475 . 1 191 . 23 LYS HG2 H 1.502 . 2 192 . 23 LYS CD C 29.184 . 1 193 . 23 LYS HD3 H 1.647 . 2 194 . 23 LYS HD2 H 1.750 . 2 195 . 23 LYS CE C 42.461 . 1 196 . 23 LYS HE2 H 3.020 . 2 197 . 24 LEU N N 118.515 . 1 198 . 24 LEU H H 8.189 . 1 199 . 24 LEU CA C 57.852 . 1 200 . 24 LEU HA H 4.087 . 1 201 . 24 LEU CB C 42.550 . 1 202 . 24 LEU HB3 H 1.306 . 2 203 . 24 LEU HB2 H 1.789 . 2 204 . 24 LEU CG C 27.412 . 1 205 . 24 LEU HG H 1.755 . 1 206 . 24 LEU CD1 C 23.659 . 2 207 . 24 LEU HD1 H 0.803 . 4 208 . 24 LEU CD2 C 25.735 . 2 209 . 24 LEU HD2 H 0.831 . 4 210 . 25 LEU N N 119.539 . 1 211 . 25 LEU H H 8.182 . 1 212 . 25 LEU CA C 58.382 . 1 213 . 25 LEU HA H 3.963 . 1 214 . 25 LEU CB C 42.843 . 1 215 . 25 LEU HB3 H 1.362 . 2 216 . 25 LEU HB2 H 2.137 . 2 217 . 25 LEU CG C 26.943 . 1 218 . 25 LEU HG H 1.955 . 1 219 . 25 LEU CD1 C 23.193 . 2 220 . 25 LEU HD1 H 0.764 . 4 221 . 25 LEU CD2 C 26.993 . 2 222 . 25 LEU HD2 H 0.800 . 4 223 . 26 LEU N N 123.046 . 1 224 . 26 LEU H H 8.985 . 1 225 . 26 LEU CA C 58.564 . 1 226 . 26 LEU HA H 4.009 . 1 227 . 26 LEU CB C 41.992 . 1 228 . 26 LEU HB3 H 1.569 . 2 229 . 26 LEU HB2 H 1.973 . 2 230 . 26 LEU CG C 27.424 . 1 231 . 26 LEU HG H 1.887 . 1 232 . 26 LEU CD1 C 25.382 . 2 233 . 26 LEU HD1 H 0.930 . 4 234 . 26 LEU CD2 C 23.193 . 2 235 . 26 LEU HD2 H 0.937 . 4 236 . 27 ASP N N 118.277 . 1 237 . 27 ASP H H 8.245 . 1 238 . 27 ASP CA C 56.681 . 1 239 . 27 ASP HA H 4.324 . 1 240 . 27 ASP CB C 40.548 . 1 241 . 27 ASP HB3 H 2.592 . 2 242 . 27 ASP HB2 H 2.789 . 2 243 . 28 THR N N 113.622 . 1 244 . 28 THR H H 7.386 . 1 245 . 28 THR CA C 65.965 . 1 246 . 28 THR HA H 3.957 . 1 247 . 28 THR CB C 68.740 . 1 248 . 28 THR HB H 4.001 . 1 249 . 28 THR CG2 C 21.400 . 1 250 . 28 THR HG2 H 1.220 . 1 251 . 29 GLY N N 106.083 . 1 252 . 29 GLY H H 7.186 . 1 253 . 29 GLY CA C 47.354 . 1 254 . 29 GLY HA3 H 3.044 . 2 255 . 29 GLY HA2 H 3.572 . 2 256 . 30 LYS N N 117.839 . 1 257 . 30 LYS H H 6.250 . 1 258 . 30 LYS CA C 54.373 . 1 259 . 30 LYS HA H 4.399 . 1 260 . 30 LYS CB C 35.453 . 1 261 . 30 LYS HB3 H 1.278 . 2 262 . 30 LYS HB2 H 1.079 . 2 263 . 30 LYS CG C 23.923 . 1 264 . 30 LYS HG2 H 1.054 . 2 265 . 30 LYS CD C 28.693 . 1 266 . 30 LYS HD2 H 1.024 . 2 267 . 30 LYS CE C 41.943 . 1 268 . 30 LYS HE2 H 2.499 . 2 269 . 31 GLU N N 125.527 . 1 270 . 31 GLU H H 8.795 . 1 271 . 31 GLU CA C 58.028 . 1 272 . 31 GLU HA H 4.094 . 1 273 . 31 GLU CB C 30.415 . 1 274 . 31 GLU HB2 H 1.962 . 2 275 . 31 GLU CG C 36.193 . 1 276 . 31 GLU HG2 H 2.249 . 2 277 . 32 GLY N N 115.223 . 1 278 . 32 GLY H H 9.050 . 1 279 . 32 GLY CA C 47.208 . 1 280 . 32 GLY HA3 H 3.903 . 2 281 . 32 GLY HA2 H 4.515 . 2 282 . 33 ALA N N 127.028 . 1 283 . 33 ALA H H 8.651 . 1 284 . 33 ALA CA C 52.245 . 1 285 . 33 ALA HA H 5.797 . 1 286 . 33 ALA CB C 18.823 . 1 287 . 33 ALA HB H 1.568 . 1 288 . 34 PHE N N 120.805 . 1 289 . 34 PHE H H 9.026 . 1 290 . 34 PHE CA C 56.105 . 1 291 . 34 PHE HA H 6.140 . 1 292 . 34 PHE CB C 44.857 . 1 293 . 34 PHE HB3 H 3.051 . 2 294 . 34 PHE HB2 H 2.940 . 2 295 . 34 PHE HD1 H 7.486 . 2 296 . 34 PHE HE1 H 6.703 . 2 297 . 34 PHE HE2 H 6.403 . 2 298 . 34 PHE HD2 H 6.654 . 2 299 . 35 MET N N 112.090 . 1 300 . 35 MET H H 8.818 . 1 301 . 35 MET CA C 54.933 . 1 302 . 35 MET HA H 4.910 . 1 303 . 35 MET CB C 37.433 . 1 304 . 35 MET HB3 H 2.204 . 2 305 . 35 MET HB2 H 2.694 . 2 306 . 35 MET CG C 29.914 . 1 307 . 35 MET HG3 H 2.216 . 2 308 . 35 MET HG2 H 2.515 . 2 309 . 35 MET CE C 16.694 . 1 310 . 35 MET HE H 1.970 . 1 311 . 36 VAL N N 121.207 . 1 312 . 36 VAL H H 9.422 . 1 313 . 36 VAL CA C 61.588 . 1 314 . 36 VAL HA H 5.417 . 1 315 . 36 VAL CB C 33.924 . 1 316 . 36 VAL HB H 2.407 . 1 317 . 36 VAL CG2 C 24.657 . 2 318 . 36 VAL HG2 H 0.967 . 4 319 . 36 VAL CG1 C 22.257 . 2 320 . 36 VAL HG1 H 1.177 . 4 321 . 37 ARG N N 124.866 . 1 322 . 37 ARG H H 9.613 . 1 323 . 37 ARG CA C 53.001 . 1 324 . 37 ARG HA H 5.472 . 1 325 . 37 ARG CB C 33.977 . 1 326 . 37 ARG HB3 H 1.579 . 2 327 . 37 ARG HB2 H 2.268 . 2 328 . 37 ARG CG C 26.740 . 1 329 . 37 ARG HG2 H 1.580 . 2 330 . 37 ARG CD C 44.153 . 1 331 . 37 ARG HD3 H 2.746 . 2 332 . 37 ARG HD2 H 3.244 . 2 333 . 37 ARG NE N 117.931 . 1 334 . 37 ARG HE H 7.175 . 1 335 . 38 ASP N N 123.080 . 1 336 . 38 ASP H H 9.029 . 1 337 . 38 ASP CA C 55.629 . 1 338 . 38 ASP HA H 4.894 . 1 339 . 38 ASP CB C 41.015 . 1 340 . 38 ASP HB3 H 2.730 . 2 341 . 38 ASP HB2 H 2.944 . 2 342 . 39 SER N N 118.750 . 1 343 . 39 SER H H 8.205 . 1 344 . 39 SER CA C 56.378 . 1 345 . 39 SER HA H 4.754 . 1 346 . 39 SER CB C 63.235 . 1 347 . 39 SER HB2 H 3.888 . 2 348 . 40 ARG N N 123.767 . 1 349 . 40 ARG H H 8.973 . 1 350 . 40 ARG CA C 58.714 . 1 351 . 40 ARG CB C 30.329 . 1 352 . 41 THR N N 118.781 . 1 353 . 41 THR H H 8.133 . 1 354 . 41 THR CA C 60.387 . 1 355 . 41 THR HA H 4.515 . 1 356 . 41 THR CB C 68.917 . 1 357 . 41 THR HB H 3.997 . 1 358 . 41 THR CG2 C 21.374 . 1 359 . 41 THR HG2 H 1.220 . 1 360 . 42 PRO CA C 63.953 . 1 361 . 42 PRO HA H 4.466 . 1 362 . 42 PRO CB C 32.230 . 1 363 . 42 PRO HB3 H 1.985 . 2 364 . 42 PRO HB2 H 2.306 . 2 365 . 42 PRO HG2 H 2.046 . 2 366 . 42 PRO CD C 50.746 . 1 367 . 42 PRO HD3 H 3.736 . 2 368 . 42 PRO HD2 H 3.769 . 2 369 . 43 GLY N N 111.952 . 1 370 . 43 GLY H H 8.599 . 1 371 . 43 GLY CA C 45.344 . 1 372 . 43 GLY HA3 H 3.696 . 2 373 . 43 GLY HA2 H 4.200 . 2 374 . 44 THR N N 111.626 . 1 375 . 44 THR H H 7.466 . 1 376 . 44 THR CA C 60.464 . 1 377 . 44 THR HA H 4.799 . 1 378 . 44 THR CB C 72.012 . 1 379 . 44 THR HB H 4.369 . 1 380 . 44 THR CG2 C 21.694 . 1 381 . 44 THR HG2 H 1.125 . 1 382 . 45 TYR N N 123.005 . 1 383 . 45 TYR H H 9.675 . 1 384 . 45 TYR CA C 58.509 . 1 385 . 45 TYR HA H 5.413 . 1 386 . 45 TYR CB C 43.462 . 1 387 . 45 TYR HB3 H 3.122 . 2 388 . 45 TYR HB2 H 2.681 . 2 389 . 45 TYR CD1 C 130.469 . 2 390 . 45 TYR HD1 H 7.126 . 2 391 . 45 TYR CE1 C 115.029 . 2 392 . 45 TYR HE1 H 6.808 . 2 393 . 45 TYR HD2 H 7.120 . 2 394 . 46 THR N N 118.968 . 1 395 . 46 THR H H 9.378 . 1 396 . 46 THR CA C 61.937 . 1 397 . 46 THR HA H 5.148 . 1 398 . 46 THR CB C 73.067 . 1 399 . 46 THR HB H 3.680 . 1 400 . 46 THR CG2 C 23.469 . 1 401 . 46 THR HG2 H 1.241 . 1 402 . 47 VAL N N 126.812 . 1 403 . 47 VAL H H 9.513 . 1 404 . 47 VAL CA C 61.078 . 1 405 . 47 VAL HA H 5.063 . 1 406 . 47 VAL CB C 33.811 . 1 407 . 47 VAL HB H 2.265 . 1 408 . 47 VAL HG2 H 0.929 . 4 409 . 47 VAL CG1 C 21.877 . 2 410 . 47 VAL HG1 H 0.924 . 4 411 . 48 SER N N 126.735 . 1 412 . 48 SER H H 9.129 . 1 413 . 48 SER CA C 58.617 . 1 414 . 48 SER HA H 5.668 . 1 415 . 48 SER CB C 65.790 . 1 416 . 48 SER HB3 H 3.618 . 2 417 . 48 SER HB2 H 3.451 . 2 418 . 49 VAL N N 123.125 . 1 419 . 49 VAL H H 9.103 . 1 420 . 49 VAL CA C 59.505 . 1 421 . 49 VAL HA H 5.545 . 1 422 . 49 VAL CB C 36.539 . 1 423 . 49 VAL HB H 1.858 . 1 424 . 49 VAL CG2 C 19.772 . 2 425 . 49 VAL HG2 H 0.950 . 4 426 . 49 VAL CG1 C 22.681 . 2 427 . 49 VAL HG1 H 0.964 . 4 428 . 50 PHE N N 129.084 . 1 429 . 50 PHE H H 9.087 . 1 430 . 50 PHE CA C 57.132 . 1 431 . 50 PHE HA H 5.085 . 1 432 . 50 PHE CB C 42.294 . 1 433 . 50 PHE HB3 H 3.422 . 2 434 . 50 PHE HB2 H 2.979 . 2 435 . 50 PHE HD1 H 7.064 . 2 436 . 50 PHE HE1 H 7.151 . 2 437 . 50 PHE HZ H 7.299 . 1 438 . 51 THR N N 122.526 . 1 439 . 51 THR H H 8.526 . 1 440 . 51 THR CA C 59.891 . 1 441 . 51 THR HA H 4.942 . 1 442 . 51 THR CB C 71.031 . 1 443 . 51 THR HB H 3.951 . 1 444 . 51 THR CG2 C 19.177 . 1 445 . 51 THR HG2 H 1.061 . 1 446 . 52 LYS N N 130.998 . 1 447 . 52 LYS H H 10.254 . 1 448 . 52 LYS CA C 56.308 . 1 449 . 52 LYS HA H 4.608 . 1 450 . 52 LYS CB C 32.590 . 1 451 . 52 LYS HB2 H 1.974 . 2 452 . 52 LYS CE C 42.229 . 1 453 . 52 LYS HE2 H 3.149 . 2 454 . 53 ALA N N 123.289 . 1 455 . 53 ALA H H 8.804 . 1 456 . 53 ALA CA C 53.454 . 1 457 . 53 ALA HA H 4.137 . 1 458 . 53 ALA CB C 20.281 . 1 459 . 53 ALA HB H 1.418 . 1 460 . 54 ILE N N 122.495 . 1 461 . 54 ILE H H 8.887 . 1 462 . 54 ILE CA C 59.849 . 1 463 . 54 ILE HA H 4.175 . 1 464 . 54 ILE CB C 36.255 . 1 465 . 54 ILE HB H 2.054 . 1 466 . 54 ILE CG1 C 26.688 . 2 467 . 54 ILE HG13 H 1.055 . 9 468 . 54 ILE HG12 H 1.307 . 9 469 . 54 ILE CD1 C 12.443 . 1 470 . 54 ILE HD1 H 0.822 . 1 471 . 54 ILE CG2 C 18.158 . 2 472 . 54 ILE HG2 H 0.869 . 4 473 . 55 ILE N N 127.429 . 1 474 . 55 ILE H H 8.224 . 1 475 . 55 ILE CA C 64.450 . 1 476 . 55 ILE HA H 3.815 . 1 477 . 55 ILE CB C 37.994 . 1 478 . 55 ILE HB H 1.920 . 1 479 . 55 ILE HG13 H 1.342 . 9 480 . 55 ILE HG12 H 1.558 . 9 481 . 55 ILE CD1 C 13.149 . 1 482 . 55 ILE HD1 H 0.922 . 1 483 . 55 ILE CG2 C 17.443 . 2 484 . 55 ILE HG2 H 0.970 . 4 485 . 56 SER N N 112.540 . 1 486 . 56 SER H H 7.786 . 1 487 . 56 SER CA C 59.075 . 1 488 . 56 SER HA H 4.930 . 1 489 . 56 SER CB C 63.217 . 1 490 . 56 SER HB2 H 3.964 . 2 491 . 57 GLU N N 124.958 . 1 492 . 57 GLU H H 7.430 . 1 493 . 57 GLU CA C 55.826 . 1 494 . 57 GLU HA H 4.277 . 1 495 . 57 GLU CB C 30.344 . 1 496 . 57 GLU HB3 H 1.711 . 2 497 . 57 GLU HB2 H 1.934 . 2 498 . 57 GLU HG2 H 2.139 . 2 499 . 58 ASN N N 122.311 . 1 500 . 58 ASN H H 8.167 . 1 501 . 58 ASN CA C 49.351 . 1 502 . 58 ASN HA H 5.022 . 1 503 . 58 ASN CB C 40.183 . 1 504 . 58 ASN HB3 H 2.789 . 2 505 . 58 ASN HB2 H 2.876 . 2 506 . 58 ASN ND2 N 108.929 . 1 507 . 58 ASN HD21 H 7.202 . 2 508 . 58 ASN HD22 H 6.516 . 2 509 . 59 PRO CA C 63.889 . 1 510 . 59 PRO HA H 5.015 . 1 511 . 59 PRO CB C 36.629 . 1 512 . 59 PRO HB3 H 1.491 . 2 513 . 59 PRO HB2 H 2.111 . 2 514 . 59 PRO CD C 49.693 . 1 515 . 59 PRO HD2 H 3.544 . 2 516 . 60 CYS N N 114.534 . 1 517 . 60 CYS H H 8.313 . 1 518 . 60 CYS CA C 57.016 . 1 519 . 60 CYS HA H 4.616 . 1 520 . 60 CYS CB C 30.184 . 1 521 . 60 CYS HB3 H 2.773 . 2 522 . 60 CYS HB2 H 2.938 . 2 523 . 61 ILE N N 122.807 . 1 524 . 61 ILE H H 8.303 . 1 525 . 61 ILE CA C 57.701 . 1 526 . 61 ILE HA H 4.957 . 1 527 . 61 ILE CB C 37.389 . 1 528 . 61 ILE HB H 1.851 . 1 529 . 61 ILE HG13 H 1.437 . 9 530 . 61 ILE HG12 H 1.583 . 9 531 . 61 ILE CD1 C 13.943 . 1 532 . 61 ILE HD1 H 0.999 . 1 533 . 61 ILE CG2 C 19.356 . 2 534 . 61 ILE HG2 H 0.405 . 4 535 . 62 LYS N N 126.558 . 1 536 . 62 LYS H H 8.743 . 1 537 . 62 LYS CA C 52.743 . 1 538 . 62 LYS HA H 4.359 . 1 539 . 62 LYS CB C 34.894 . 1 540 . 62 LYS HB3 H 1.255 . 2 541 . 62 LYS HB2 H 1.492 . 2 542 . 62 LYS CG C 24.619 . 1 543 . 62 LYS HG2 H 1.233 . 2 544 . 62 LYS CD C 28.414 . 1 545 . 62 LYS HD2 H 1.594 . 2 546 . 62 LYS CE C 42.078 . 1 547 . 62 LYS HE2 H 2.803 . 2 548 . 63 HIS N N 121.558 . 1 549 . 63 HIS H H 8.248 . 1 550 . 63 HIS CA C 54.472 . 1 551 . 63 HIS HA H 5.365 . 1 552 . 63 HIS CB C 32.771 . 1 553 . 63 HIS HB3 H 2.552 . 2 554 . 63 HIS HB2 H 2.825 . 2 555 . 63 HIS CD2 C 117.805 . 1 556 . 63 HIS HD2 H 7.082 . 2 557 . 63 HIS CE1 C 134.654 . 1 558 . 63 HIS HE1 H 7.313 . 2 559 . 64 TYR N N 124.018 . 1 560 . 64 TYR H H 9.835 . 1 561 . 64 TYR CA C 56.542 . 1 562 . 64 TYR HA H 4.839 . 1 563 . 64 TYR CB C 40.569 . 1 564 . 64 TYR HB3 H 2.828 . 2 565 . 64 TYR HB2 H 2.993 . 2 566 . 64 TYR CD1 C 130.484 . 2 567 . 64 TYR HD1 H 7.062 . 2 568 . 64 TYR CE1 C 115.195 . 2 569 . 64 TYR HE1 H 6.706 . 2 570 . 64 TYR HE2 H 6.697 . 2 571 . 65 HIS N N 126.041 . 1 572 . 65 HIS H H 9.125 . 1 573 . 65 HIS CA C 57.088 . 1 574 . 65 HIS HA H 4.923 . 1 575 . 65 HIS CB C 30.698 . 1 576 . 65 HIS HB2 H 3.080 . 2 577 . 65 HIS CD2 C 116.886 . 1 578 . 65 HIS HD2 H 7.294 . 2 579 . 65 HIS CE1 C 135.222 . 1 580 . 65 HIS HE1 H 7.894 . 2 581 . 66 ILE N N 125.827 . 1 582 . 66 ILE H H 8.856 . 1 583 . 66 ILE CA C 63.175 . 1 584 . 66 ILE HA H 4.067 . 1 585 . 66 ILE CB C 36.248 . 1 586 . 66 ILE HB H 2.258 . 1 587 . 66 ILE CG1 C 28.419 . 2 588 . 66 ILE HG13 H 0.783 . 9 589 . 66 ILE HG12 H 1.787 . 9 590 . 66 ILE CD1 C 13.930 . 1 591 . 66 ILE HD1 H 0.803 . 1 592 . 66 ILE CG2 C 18.733 . 2 593 . 66 ILE HG2 H 0.997 . 4 594 . 67 LYS N N 132.536 . 1 595 . 67 LYS H H 8.802 . 1 596 . 67 LYS CA C 55.369 . 1 597 . 67 LYS HA H 4.291 . 1 598 . 67 LYS CB C 32.561 . 1 599 . 67 LYS HB3 H 0.295 . 2 600 . 67 LYS HB2 H 1.329 . 2 601 . 67 LYS CG C 25.685 . 1 602 . 67 LYS HG2 H 1.360 . 2 603 . 67 LYS CD C 28.968 . 1 604 . 67 LYS HD2 H 1.687 . 2 605 . 67 LYS CE C 42.687 . 1 606 . 67 LYS HE2 H 3.125 . 2 607 . 68 GLU N N 116.557 . 1 608 . 68 GLU H H 8.013 . 1 609 . 68 GLU CA C 53.138 . 1 610 . 68 GLU HA H 5.464 . 1 611 . 68 GLU CB C 33.146 . 1 612 . 68 GLU HB2 H 1.932 . 2 613 . 68 GLU CG C 36.447 . 1 614 . 68 GLU HG3 H 2.263 . 2 615 . 68 GLU HG2 H 2.361 . 2 616 . 69 THR N N 114.050 . 1 617 . 69 THR H H 8.686 . 1 618 . 69 THR CA C 60.528 . 1 619 . 69 THR HA H 4.683 . 1 620 . 69 THR CB C 70.343 . 1 621 . 69 THR HB H 4.595 . 1 622 . 69 THR CG2 C 23.361 . 1 623 . 69 THR HG2 H 1.229 . 1 624 . 70 ASN N N 115.729 . 1 625 . 70 ASN H H 8.468 . 1 626 . 70 ASN CA C 52.565 . 1 627 . 70 ASN HA H 4.978 . 1 628 . 70 ASN CB C 38.257 . 1 629 . 70 ASN HB3 H 2.789 . 2 630 . 70 ASN HB2 H 2.978 . 2 631 . 70 ASN ND2 N 113.133 . 1 632 . 70 ASN HD21 H 7.598 . 2 633 . 70 ASN HD22 H 6.929 . 2 634 . 71 ASP N N 117.886 . 1 635 . 71 ASP H H 7.261 . 1 636 . 71 ASP CA C 54.596 . 1 637 . 71 ASP HA H 4.479 . 1 638 . 71 ASP CB C 44.135 . 1 639 . 71 ASP HB3 H 2.726 . 2 640 . 71 ASP HB2 H 2.371 . 2 641 . 72 SER N N 113.722 . 1 642 . 72 SER H H 8.230 . 1 643 . 72 SER CA C 54.453 . 1 644 . 72 SER HA H 4.713 . 1 645 . 72 SER CB C 64.233 . 1 646 . 72 SER HB3 H 3.803 . 2 647 . 72 SER HB2 H 3.645 . 2 648 . 73 PRO CA C 63.017 . 1 649 . 73 PRO HA H 4.826 . 1 650 . 73 PRO CB C 34.791 . 1 651 . 73 PRO HB3 H 2.158 . 2 652 . 73 PRO HB2 H 2.494 . 2 653 . 73 PRO CG C 25.420 . 1 654 . 73 PRO HG3 H 1.903 . 2 655 . 73 PRO HG2 H 1.969 . 2 656 . 73 PRO CD C 50.443 . 1 657 . 73 PRO HD3 H 3.526 . 2 658 . 73 PRO HD2 H 3.642 . 2 659 . 74 LYS N N 120.087 . 1 660 . 74 LYS H H 8.196 . 1 661 . 74 LYS CA C 58.195 . 1 662 . 74 LYS HA H 3.701 . 1 663 . 74 LYS CB C 33.384 . 1 664 . 74 LYS HB2 H 1.733 . 2 665 . 74 LYS CG C 24.708 . 1 666 . 74 LYS HG3 H 1.623 . 2 667 . 74 LYS HG2 H 1.385 . 2 668 . 74 LYS CD C 29.672 . 1 669 . 74 LYS HD2 H 1.715 . 2 670 . 74 LYS CE C 42.612 . 1 671 . 74 LYS HE2 H 3.095 . 2 672 . 75 ARG N N 120.291 . 1 673 . 75 ARG H H 7.415 . 1 674 . 75 ARG CA C 54.648 . 1 675 . 75 ARG HA H 4.640 . 1 676 . 75 ARG CB C 33.404 . 1 677 . 75 ARG HB3 H 1.533 . 2 678 . 75 ARG HB2 H 1.971 . 2 679 . 75 ARG CG C 28.693 . 1 680 . 75 ARG HG2 H 1.713 . 2 681 . 75 ARG CD C 43.923 . 1 682 . 75 ARG HD2 H 3.047 . 2 683 . 75 ARG NE N 121.485 . 1 684 . 75 ARG HE H 6.947 . 1 685 . 76 TYR N N 116.099 . 1 686 . 76 TYR H H 8.933 . 1 687 . 76 TYR CA C 57.629 . 1 688 . 76 TYR HA H 5.881 . 1 689 . 76 TYR CB C 43.727 . 1 690 . 76 TYR HB3 H 2.875 . 2 691 . 76 TYR HB2 H 2.422 . 2 692 . 76 TYR HD1 H 6.891 . 2 693 . 76 TYR HE1 H 7.017 . 2 694 . 76 TYR HE2 H 7.000 . 2 695 . 76 TYR HD2 H 6.880 . 2 696 . 77 TYR N N 116.974 . 1 697 . 77 TYR H H 8.965 . 1 698 . 77 TYR CA C 57.965 . 1 699 . 77 TYR HA H 5.365 . 1 700 . 77 TYR CB C 41.488 . 1 701 . 77 TYR HB3 H 3.272 . 2 702 . 77 TYR HB2 H 3.140 . 2 703 . 77 TYR CD1 C 130.499 . 2 704 . 77 TYR HD1 H 6.491 . 2 705 . 77 TYR CE1 C 114.750 . 2 706 . 77 TYR HE1 H 6.534 . 2 707 . 77 TYR HE2 H 6.526 . 2 708 . 77 TYR HD2 H 6.494 . 2 709 . 78 VAL N N 115.356 . 1 710 . 78 VAL H H 10.031 . 1 711 . 78 VAL CA C 62.488 . 1 712 . 78 VAL HA H 4.665 . 1 713 . 78 VAL CB C 33.754 . 1 714 . 78 VAL HB H 1.909 . 1 715 . 78 VAL CG2 C 21.621 . 2 716 . 78 VAL HG2 H 0.656 . 4 717 . 78 VAL CG1 C 24.167 . 2 718 . 78 VAL HG1 H 0.831 . 4 719 . 79 ALA N N 129.014 . 1 720 . 79 ALA H H 9.440 . 1 721 . 79 ALA CA C 51.470 . 1 722 . 79 ALA HA H 4.860 . 1 723 . 79 ALA CB C 21.878 . 1 724 . 79 ALA HB H 1.730 . 1 725 . 80 GLU N N 122.339 . 1 726 . 80 GLU H H 8.860 . 1 727 . 80 GLU CA C 59.586 . 1 728 . 80 GLU HA H 3.226 . 1 729 . 80 GLU CB C 29.852 . 1 730 . 80 GLU HB3 H 1.811 . 2 731 . 80 GLU HB2 H 1.866 . 2 732 . 80 GLU CG C 36.792 . 1 733 . 80 GLU HG2 H 2.212 . 2 734 . 81 LYS N N 114.465 . 1 735 . 81 LYS H H 7.865 . 1 736 . 81 LYS CA C 57.693 . 1 737 . 81 LYS HA H 3.716 . 1 738 . 81 LYS CB C 32.377 . 1 739 . 81 LYS HB3 H 1.219 . 2 740 . 81 LYS HB2 H 1.423 . 2 741 . 81 LYS CG C 25.464 . 1 742 . 81 LYS HG3 H 1.004 . 2 743 . 81 LYS HG2 H 1.163 . 2 744 . 81 LYS CD C 29.162 . 1 745 . 81 LYS HD2 H 1.501 . 2 746 . 81 LYS CE C 42.179 . 1 747 . 81 LYS HE2 H 2.883 . 2 748 . 82 TYR N N 121.755 . 1 749 . 82 TYR H H 7.944 . 1 750 . 82 TYR CA C 56.965 . 1 751 . 82 TYR HA H 4.409 . 1 752 . 82 TYR CB C 39.013 . 1 753 . 82 TYR HB3 H 2.813 . 2 754 . 82 TYR HB2 H 3.192 . 2 755 . 82 TYR CD1 C 130.772 . 2 756 . 82 TYR HD1 H 6.981 . 2 757 . 82 TYR CE1 C 114.995 . 2 758 . 82 TYR HE1 H 6.783 . 2 759 . 82 TYR HE2 H 6.791 . 2 760 . 82 TYR HD2 H 6.971 . 2 761 . 83 VAL N N 121.502 . 1 762 . 83 VAL H H 7.246 . 1 763 . 83 VAL CA C 60.196 . 1 764 . 83 VAL HA H 4.775 . 1 765 . 83 VAL CB C 33.859 . 1 766 . 83 VAL HB H 1.575 . 1 767 . 83 VAL CG2 C 20.701 . 2 768 . 83 VAL HG2 H 0.552 . 4 769 . 83 VAL CG1 C 23.219 . 2 770 . 83 VAL HG1 H 0.768 . 4 771 . 84 PHE N N 121.856 . 1 772 . 84 PHE H H 9.413 . 1 773 . 84 PHE CA C 57.715 . 1 774 . 84 PHE HA H 4.966 . 1 775 . 84 PHE CB C 45.919 . 1 776 . 84 PHE HB3 H 3.352 . 2 777 . 84 PHE HB2 H 2.808 . 2 778 . 84 PHE HD1 H 7.314 . 2 779 . 84 PHE HE1 H 7.099 . 2 780 . 84 PHE HZ H 6.143 . 1 781 . 84 PHE HE2 H 7.092 . 2 782 . 84 PHE HD2 H 7.304 . 2 783 . 85 ASP N N 118.744 . 1 784 . 85 ASP H H 9.267 . 1 785 . 85 ASP CA C 56.638 . 1 786 . 85 ASP HA H 4.739 . 1 787 . 85 ASP CB C 41.560 . 1 788 . 85 ASP HB3 H 2.982 . 2 789 . 85 ASP HB2 H 2.682 . 2 790 . 86 SER N N 111.099 . 1 791 . 86 SER H H 7.737 . 1 792 . 86 SER CA C 56.479 . 1 793 . 86 SER HA H 4.890 . 1 794 . 86 SER CB C 66.609 . 1 795 . 86 SER HB2 H 4.005 . 2 796 . 87 ILE N N 121.301 . 1 797 . 87 ILE H H 9.047 . 1 798 . 87 ILE CA C 66.722 . 1 799 . 87 ILE HA H 3.655 . 1 800 . 87 ILE CB C 35.622 . 1 801 . 87 ILE HB H 1.568 . 1 802 . 87 ILE CG1 C 30.687 . 2 803 . 87 ILE HG13 H 0.346 . 9 804 . 87 ILE HG12 H 0.648 . 9 805 . 87 ILE CD1 C 14.201 . 1 806 . 87 ILE HD1 H 0.559 . 1 807 . 87 ILE CG2 C 17.412 . 2 808 . 87 ILE HG2 H 0.579 . 4 809 . 88 PRO CA C 66.747 . 1 810 . 88 PRO HA H 4.022 . 1 811 . 88 PRO CB C 31.062 . 1 812 . 88 PRO HB3 H 1.722 . 2 813 . 88 PRO HB2 H 2.133 . 2 814 . 88 PRO CG C 29.443 . 1 815 . 88 PRO HG3 H 1.385 . 2 816 . 88 PRO HG2 H 2.260 . 2 817 . 88 PRO CD C 49.443 . 1 818 . 88 PRO HD3 H 3.454 . 2 819 . 88 PRO HD2 H 3.725 . 2 820 . 89 LEU N N 117.124 . 1 821 . 89 LEU H H 7.339 . 1 822 . 89 LEU CA C 58.072 . 1 823 . 89 LEU HA H 4.024 . 1 824 . 89 LEU CB C 42.249 . 1 825 . 89 LEU HB3 H 1.601 . 2 826 . 89 LEU HB2 H 1.966 . 2 827 . 89 LEU CG C 27.934 . 1 828 . 89 LEU HG H 1.658 . 1 829 . 89 LEU CD1 C 26.112 . 2 830 . 89 LEU HD1 H 1.183 . 4 831 . 89 LEU CD2 C 22.747 . 2 832 . 89 LEU HD2 H 1.039 . 4 833 . 90 LEU N N 124.874 . 1 834 . 90 LEU H H 7.264 . 1 835 . 90 LEU CA C 58.120 . 1 836 . 90 LEU HA H 2.714 . 1 837 . 90 LEU CB C 42.918 . 1 838 . 90 LEU HB3 H 1.574 . 2 839 . 90 LEU HB2 H 2.194 . 2 840 . 90 LEU CG C 27.192 . 1 841 . 90 LEU HG H 1.887 . 1 842 . 90 LEU CD1 C 28.879 . 2 843 . 90 LEU HD1 H 1.250 . 4 844 . 90 LEU CD2 C 25.216 . 2 845 . 90 LEU HD2 H 0.703 . 4 846 . 91 ILE N N 120.025 . 1 847 . 91 ILE H H 8.014 . 1 848 . 91 ILE CA C 61.172 . 1 849 . 91 ILE HA H 3.132 . 1 850 . 91 ILE CB C 34.779 . 1 851 . 91 ILE HB H 1.403 . 1 852 . 91 ILE CG1 C 25.211 . 2 853 . 91 ILE HG13 H -0.498 . 9 854 . 91 ILE HG12 H 1.050 . 9 855 . 91 ILE CD1 C 8.432 . 1 856 . 91 ILE HD1 H -0.073 . 1 857 . 91 ILE CG2 C 16.236 . 2 858 . 91 ILE HG2 H -0.290 . 4 859 . 92 GLN N N 117.513 . 1 860 . 92 GLN H H 7.880 . 1 861 . 92 GLN CA C 59.012 . 1 862 . 92 GLN HA H 4.122 . 1 863 . 92 GLN CB C 28.997 . 1 864 . 92 GLN HB3 H 2.114 . 2 865 . 92 GLN HB2 H 2.176 . 2 866 . 92 GLN CG C 34.619 . 1 867 . 92 GLN HG3 H 2.442 . 2 868 . 92 GLN HG2 H 2.518 . 2 869 . 92 GLN NE2 N 111.556 . 1 870 . 92 GLN HE21 H 7.489 . 2 871 . 92 GLN HE22 H 6.889 . 2 872 . 93 TYR N N 119.438 . 1 873 . 93 TYR H H 7.684 . 1 874 . 93 TYR CA C 62.605 . 1 875 . 93 TYR HA H 3.980 . 1 876 . 93 TYR CB C 39.359 . 1 877 . 93 TYR HB3 H 2.355 . 2 878 . 93 TYR HB2 H 2.731 . 2 879 . 93 TYR HD1 H 6.317 . 2 880 . 93 TYR HE1 H 7.302 . 2 881 . 93 TYR HE2 H 7.304 . 2 882 . 93 TYR HD2 H 6.309 . 2 883 . 94 HIS N N 117.591 . 1 884 . 94 HIS H H 7.761 . 1 885 . 94 HIS CA C 57.864 . 1 886 . 94 HIS HA H 4.690 . 1 887 . 94 HIS CB C 28.183 . 1 888 . 94 HIS HB3 H 2.665 . 2 889 . 94 HIS HB2 H 3.068 . 2 890 . 94 HIS CD2 C 115.415 . 1 891 . 94 HIS HD2 H 6.930 . 2 892 . 94 HIS CE1 C 135.416 . 1 893 . 94 HIS HE1 H 7.749 . 2 894 . 94 HIS HD1 H 10.875 . 2 895 . 95 GLN N N 120.206 . 1 896 . 95 GLN H H 7.869 . 1 897 . 95 GLN CA C 57.460 . 1 898 . 95 GLN HA H 4.549 . 1 899 . 95 GLN CB C 30.370 . 1 900 . 95 GLN HB3 H 1.560 . 2 901 . 95 GLN HB2 H 1.989 . 2 902 . 95 GLN CG C 34.451 . 1 903 . 95 GLN HG3 H 1.790 . 2 904 . 95 GLN HG2 H 2.268 . 2 905 . 95 GLN NE2 N 109.665 . 1 906 . 95 GLN HE21 H 7.019 . 2 907 . 95 GLN HE22 H 6.885 . 2 908 . 96 TYR N N 116.084 . 1 909 . 96 TYR H H 6.980 . 1 910 . 96 TYR CA C 58.405 . 1 911 . 96 TYR HA H 4.458 . 1 912 . 96 TYR CB C 40.355 . 1 913 . 96 TYR HB3 H 3.088 . 2 914 . 96 TYR HB2 H 2.615 . 2 915 . 96 TYR CD1 C 130.450 . 2 916 . 96 TYR HD1 H 7.192 . 2 917 . 96 TYR CE1 C 115.007 . 2 918 . 96 TYR HE1 H 6.810 . 2 919 . 97 ASN N N 118.805 . 1 920 . 97 ASN H H 7.710 . 1 921 . 97 ASN CA C 52.194 . 1 922 . 97 ASN HA H 4.635 . 1 923 . 97 ASN CB C 41.481 . 1 924 . 97 ASN HB3 H 1.609 . 2 925 . 97 ASN HB2 H 2.051 . 2 926 . 97 ASN ND2 N 117.831 . 1 927 . 97 ASN HD21 H 6.960 . 2 928 . 97 ASN HD22 H 6.860 . 2 929 . 98 GLY N N 110.777 . 1 930 . 98 GLY H H 8.778 . 1 931 . 98 GLY CA C 46.588 . 1 932 . 99 GLY N N 108.496 . 1 933 . 99 GLY H H 8.245 . 1 934 . 99 GLY CA C 46.964 . 1 935 . 99 GLY HA2 H 3.607 . 2 936 . 100 GLY N N 107.277 . 1 937 . 100 GLY H H 8.352 . 1 938 . 100 GLY CA C 45.473 . 1 939 . 100 GLY HA2 H 3.662 . 2 940 . 101 LEU N N 120.002 . 1 941 . 101 LEU H H 7.728 . 1 942 . 101 LEU CA C 54.072 . 1 943 . 101 LEU HA H 4.300 . 1 944 . 101 LEU CB C 43.320 . 1 945 . 101 LEU HB3 H 1.178 . 2 946 . 101 LEU HB2 H 1.842 . 2 947 . 101 LEU CG C 26.914 . 1 948 . 101 LEU HG H 1.199 . 1 949 . 101 LEU CD1 C 24.254 . 2 950 . 101 LEU HD1 H 0.219 . 4 951 . 101 LEU CD2 C 20.749 . 2 952 . 101 LEU HD2 H -0.191 . 4 953 . 102 VAL N N 115.555 . 1 954 . 102 VAL H H 7.532 . 1 955 . 102 VAL CA C 63.475 . 1 956 . 102 VAL HA H 3.922 . 1 957 . 102 VAL CB C 32.062 . 1 958 . 102 VAL HB H 2.202 . 1 959 . 102 VAL CG1 C 21.448 . 2 960 . 102 VAL HG1 H 0.971 . 4 961 . 103 THR N N 113.591 . 1 962 . 103 THR H H 7.097 . 1 963 . 103 THR CA C 59.435 . 1 964 . 103 THR HA H 4.432 . 1 965 . 103 THR CB C 69.898 . 1 966 . 103 THR HB H 4.062 . 1 967 . 103 THR CG2 C 20.697 . 1 968 . 103 THR HG2 H 1.150 . 1 969 . 104 ARG N N 120.281 . 1 970 . 104 ARG H H 7.399 . 1 971 . 104 ARG CA C 56.229 . 1 972 . 104 ARG HA H 4.162 . 1 973 . 104 ARG CB C 31.833 . 1 974 . 104 ARG HB2 H 1.479 . 2 975 . 104 ARG HG3 H 1.243 . 2 976 . 104 ARG HG2 H 1.403 . 2 977 . 104 ARG HD2 H 2.830 . 2 978 . 105 LEU N N 120.774 . 1 979 . 105 LEU H H 7.503 . 1 980 . 105 LEU CA C 53.561 . 1 981 . 105 LEU HA H 3.784 . 1 982 . 105 LEU CB C 37.041 . 1 983 . 105 LEU HB3 H -1.006 . 2 984 . 105 LEU HB2 H 0.713 . 2 985 . 105 LEU CG C 25.330 . 1 986 . 105 LEU HG H 1.109 . 1 987 . 105 LEU CD1 C 21.140 . 2 988 . 105 LEU HD1 H 0.174 . 4 989 . 105 LEU CD2 C 26.197 . 2 990 . 105 LEU HD2 H 0.089 . 4 991 . 106 ARG N N 123.298 . 1 992 . 106 ARG H H 8.405 . 1 993 . 106 ARG CA C 57.863 . 1 994 . 106 ARG HA H 4.294 . 1 995 . 106 ARG CB C 34.088 . 1 996 . 106 ARG HB2 H 1.406 . 2 997 . 106 ARG HG2 H 1.128 . 2 998 . 106 ARG HD2 H 3.071 . 2 999 . 107 TYR N N 118.520 . 1 1000 . 107 TYR H H 7.730 . 1 1001 . 107 TYR HA H 5.329 . 1 1002 . 107 TYR HB3 H 2.623 . 2 1003 . 107 TYR HB2 H 3.066 . 2 1004 . 107 TYR HD1 H 7.077 . 2 1005 . 107 TYR HE1 H 6.928 . 2 1006 . 108 PRO CA C 62.323 . 1 1007 . 108 PRO HA H 3.670 . 1 1008 . 108 PRO CB C 32.950 . 1 1009 . 108 PRO HB3 H 1.732 . 2 1010 . 108 PRO HB2 H 1.854 . 2 1011 . 108 PRO CG C 27.439 . 1 1012 . 108 PRO HG3 H 2.326 . 2 1013 . 108 PRO HG2 H 2.145 . 2 1014 . 108 PRO CD C 50.693 . 1 1015 . 108 PRO HD3 H 3.924 . 2 1016 . 108 PRO HD2 H 3.880 . 2 1017 . 109 VAL N N 125.508 . 1 1018 . 109 VAL H H 8.310 . 1 1019 . 109 VAL CA C 61.950 . 1 1020 . 109 VAL HA H 4.133 . 1 1021 . 109 VAL CB C 33.431 . 1 1022 . 109 VAL HB H 1.707 . 1 1023 . 109 VAL CG2 C 21.453 . 2 1024 . 109 VAL HG2 H 0.732 . 4 1025 . 109 VAL CG1 C 23.412 . 2 1026 . 109 VAL HG1 H 1.064 . 4 1027 . 110 CYS N N 125.047 . 1 1028 . 110 CYS H H 8.324 . 1 1029 . 110 CYS CA C 57.446 . 1 1030 . 110 CYS HA H 4.794 . 1 1031 . 110 CYS CB C 28.939 . 1 1032 . 110 CYS HB3 H 2.891 . 2 1033 . 110 CYS HB2 H 2.987 . 2 1034 . 111 GLY N N 113.030 . 1 1035 . 111 GLY H H 8.611 . 1 1036 . 111 GLY CA C 45.529 . 1 1037 . 111 GLY HA3 H 3.670 . 2 1038 . 111 GLY HA2 H 4.084 . 2 1039 . 112 SER N N 117.006 . 1 1040 . 112 SER H H 8.091 . 1 1041 . 112 SER CA C 56.089 . 1 1042 . 112 SER HA H 4.813 . 1 1043 . 112 SER CB C 63.495 . 1 1044 . 112 SER HB3 H 3.837 . 2 1045 . 112 SER HB2 H 3.869 . 2 1046 . 113 PRO CA C 63.806 . 1 1047 . 113 PRO HA H 4.556 . 1 1048 . 113 PRO CB C 32.313 . 1 1049 . 113 PRO HB3 H 2.032 . 2 1050 . 113 PRO HB2 H 2.399 . 2 1051 . 113 PRO CG C 27.474 . 1 1052 . 113 PRO HG2 H 2.121 . 2 1053 . 113 PRO CD C 50.953 . 1 1054 . 113 PRO HD3 H 3.868 . 2 1055 . 113 PRO HD2 H 3.937 . 2 1056 . 114 GLY N N 109.559 . 1 1057 . 114 GLY H H 8.461 . 1 1058 . 114 GLY CA C 45.397 . 1 1059 . 114 GLY HA3 H 3.707 . 2 1060 . 114 GLY HA2 H 4.221 . 2 1061 . 115 ILE N N 119.987 . 1 1062 . 115 ILE H H 7.832 . 1 1063 . 115 ILE CA C 61.146 . 1 1064 . 115 ILE HA H 4.168 . 1 1065 . 115 ILE CB C 38.959 . 1 1066 . 115 ILE HB H 1.808 . 1 1067 . 115 ILE CG1 C 27.161 . 2 1068 . 115 ILE HG13 H 1.132 . 9 1069 . 115 ILE HG12 H 1.315 . 9 1070 . 115 ILE CD1 C 12.943 . 1 1071 . 115 ILE HD1 H 0.821 . 1 1072 . 115 ILE CG2 C 17.467 . 2 1073 . 115 ILE HG2 H 0.824 . 4 1074 . 116 HIS N N 124.354 . 1 1075 . 116 HIS H H 8.420 . 1 1076 . 116 HIS CA C 56.424 . 1 1077 . 116 HIS HA H 4.654 . 1 1078 . 116 HIS CB C 30.879 . 1 1079 . 116 HIS HB2 H 3.072 . 2 1080 . 116 HIS CD2 C 116.712 . 1 1081 . 116 HIS HD2 H 6.982 . 2 1082 . 116 HIS CE1 C 135.637 . 1 1083 . 116 HIS HE1 H 7.790 . 2 1084 . 117 ARG N N 124.475 . 1 1085 . 117 ARG H H 8.214 . 1 1086 . 117 ARG CA C 55.943 . 1 1087 . 117 ARG HA H 4.399 . 1 1088 . 117 ARG CB C 31.416 . 1 1089 . 117 ARG HB3 H 1.728 . 2 1090 . 117 ARG HB2 H 1.878 . 2 1091 . 117 ARG CG C 26.983 . 1 1092 . 117 ARG HG2 H 1.606 . 2 1093 . 117 ARG CD C 43.480 . 1 1094 . 117 ARG HD2 H 3.198 . 2 1095 . 118 ASP N N 127.786 . 1 1096 . 118 ASP H H 8.025 . 1 1097 . 118 ASP CB C 42.423 . 1 stop_ save_ save_Itk_SH2_trans_cs _Saveframe_category assigned_chemical_shifts _Details ; The chemical shifts listed in this table are for the trans conformer of proline 287. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Itk SH2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 ASN CA C 53.231 . 1 2 . 4 ASN HA H 4.758 . 1 3 . 4 ASN CB C 39.193 . 1 4 . 4 ASN HB2 H 2.839 . 2 5 . 4 ASN ND2 N 113.199 . 1 6 . 4 ASN HD21 H 7.730 . 2 7 . 4 ASN HD22 H 6.737 . 2 8 . 5 ASN CA C 53.513 . 1 9 . 5 ASN HA H 4.751 . 1 10 . 5 ASN CB C 38.449 . 1 11 . 5 ASN HB3 H 2.896 . 2 12 . 5 ASN HB2 H 2.964 . 2 13 . 5 ASN ND2 N 112.658 . 1 14 . 5 ASN HD21 H 6.984 . 2 15 . 5 ASN HD22 H 7.653 . 2 16 . 6 LEU N N 122.908 . 1 17 . 6 LEU H H 8.427 . 1 18 . 6 LEU CA C 56.684 . 1 19 . 6 LEU HA H 4.056 . 1 20 . 6 LEU CB C 40.582 . 1 21 . 6 LEU HB2 H 0.785 . 2 22 . 6 LEU CG C 26.654 . 1 23 . 6 LEU HG H 1.249 . 1 24 . 6 LEU CD1 C 24.899 . 2 25 . 6 LEU HD1 H -0.002 . 4 26 . 6 LEU CD2 C 22.655 . 2 27 . 6 LEU HD2 H 0.414 . 4 28 . 7 GLU N N 114.635 . 1 29 . 7 GLU H H 8.238 . 1 30 . 7 GLU CA C 59.181 . 1 31 . 7 GLU HA H 4.279 . 1 32 . 7 GLU CB C 29.467 . 1 33 . 7 GLU HB3 H 2.201 . 2 34 . 7 GLU HB2 H 2.104 . 2 35 . 7 GLU CG C 37.704 . 1 36 . 7 GLU HG2 H 2.463 . 2 37 . 8 THR N N 109.689 . 1 38 . 8 THR H H 7.496 . 1 39 . 8 THR CA C 62.679 . 1 40 . 8 THR HA H 4.045 . 1 41 . 8 THR CB C 69.207 . 1 42 . 8 THR HB H 3.995 . 1 43 . 8 THR CG2 C 21.213 . 1 44 . 8 THR HG2 H 0.975 . 1 45 . 9 TYR N N 121.567 . 1 46 . 9 TYR H H 7.541 . 1 47 . 9 TYR CA C 58.394 . 1 48 . 9 TYR HA H 4.123 . 1 49 . 9 TYR CB C 37.945 . 1 50 . 9 TYR HB3 H 0.649 . 2 51 . 9 TYR HB2 H 1.490 . 2 52 . 9 TYR CD1 C 130.056 . 2 53 . 9 TYR HD1 H 6.915 . 2 54 . 9 TYR HE1 H 6.759 . 2 55 . 9 TYR HE2 H 6.747 . 2 56 . 9 TYR HD2 H 6.902 . 2 57 . 10 GLU N N 123.412 . 1 58 . 10 GLU H H 9.186 . 1 59 . 10 GLU CA C 58.559 . 1 60 . 10 GLU HA H 4.037 . 1 61 . 10 GLU CB C 29.767 . 1 62 . 10 GLU HB3 H 1.995 . 2 63 . 10 GLU HB2 H 2.071 . 2 64 . 10 GLU CG C 36.414 . 1 65 . 10 GLU HG2 H 2.245 . 2 66 . 11 TRP N N 108.784 . 1 67 . 11 TRP H H 6.194 . 1 68 . 11 TRP CA C 53.341 . 1 69 . 11 TRP HA H 4.394 . 1 70 . 11 TRP CB C 30.953 . 1 71 . 11 TRP HB3 H 2.697 . 2 72 . 11 TRP HB2 H 3.536 . 2 73 . 11 TRP HE1 H 10.937 . 2 74 . 11 TRP HZ2 H 6.582 . 2 75 . 11 TRP HH2 H 6.163 . 1 76 . 11 TRP HZ3 H 6.551 . 2 77 . 11 TRP HE3 H 7.256 . 2 78 . 12 TYR N N 123.343 . 1 79 . 12 TYR H H 7.480 . 1 80 . 12 TYR CA C 56.778 . 1 81 . 12 TYR HA H 5.586 . 1 82 . 12 TYR CB C 38.018 . 1 83 . 12 TYR HB3 H 2.941 . 2 84 . 12 TYR HB2 H 2.740 . 2 85 . 12 TYR CD1 C 130.084 . 2 86 . 12 TYR HD1 H 6.911 . 2 87 . 12 TYR HE1 H 6.871 . 2 88 . 12 TYR HE2 H 6.867 . 2 89 . 12 TYR HD2 H 6.895 . 2 90 . 13 ASN N N 128.944 . 1 91 . 13 ASN H H 8.748 . 1 92 . 13 ASN CA C 51.775 . 1 93 . 13 ASN HA H 4.762 . 1 94 . 13 ASN CB C 41.817 . 1 95 . 13 ASN HB3 H 2.512 . 2 96 . 13 ASN HB2 H 2.650 . 2 97 . 13 ASN ND2 N 114.432 . 1 98 . 13 ASN HD21 H 6.712 . 2 99 . 13 ASN HD22 H 7.987 . 2 100 . 14 LYS N N 122.424 . 1 101 . 14 LYS H H 7.491 . 1 102 . 14 LYS CA C 57.444 . 1 103 . 14 LYS HA H 3.889 . 1 104 . 14 LYS CB C 32.986 . 1 105 . 14 LYS HB2 H 1.804 . 2 106 . 14 LYS CG C 24.684 . 1 107 . 14 LYS HG2 H 1.526 . 2 108 . 14 LYS CD C 29.966 . 1 109 . 14 LYS HD2 H 1.794 . 2 110 . 14 LYS CE C 42.422 . 1 111 . 14 LYS HE2 H 3.106 . 2 112 . 15 SER N N 116.004 . 1 113 . 15 SER H H 8.420 . 1 114 . 15 SER CA C 59.074 . 1 115 . 15 SER HA H 4.349 . 1 116 . 15 SER CB C 62.551 . 1 117 . 15 SER HB3 H 4.018 . 2 118 . 15 SER HB2 H 3.970 . 2 119 . 16 ILE N N 120.980 . 1 120 . 16 ILE H H 7.566 . 1 121 . 16 ILE CA C 60.528 . 1 122 . 16 ILE HA H 4.467 . 1 123 . 16 ILE CB C 39.943 . 1 124 . 16 ILE HB H 1.778 . 1 125 . 16 ILE CG1 C 27.967 . 2 126 . 16 ILE HG13 H 1.341 . 9 127 . 16 ILE HG12 H 1.491 . 9 128 . 16 ILE CD1 C 13.908 . 1 129 . 16 ILE HD1 H 0.768 . 1 130 . 16 ILE CG2 C 17.665 . 2 131 . 16 ILE HG2 H 0.930 . 4 132 . 17 SER N N 122.388 . 1 133 . 17 SER H H 8.167 . 1 134 . 17 SER CA C 57.124 . 1 135 . 17 SER HA H 4.571 . 1 136 . 17 SER CB C 65.516 . 1 137 . 17 SER HB3 H 4.074 . 2 138 . 17 SER HB2 H 4.349 . 2 139 . 18 ARG N N 123.092 . 1 140 . 18 ARG H H 9.063 . 1 141 . 18 ARG CA C 60.826 . 1 142 . 18 ARG HA H 3.589 . 1 143 . 18 ARG CB C 30.688 . 1 144 . 18 ARG HB3 H 1.970 . 2 145 . 18 ARG HB2 H 1.720 . 2 146 . 18 ARG CG C 27.439 . 1 147 . 18 ARG HG3 H 0.849 . 2 148 . 18 ARG HG2 H 1.335 . 2 149 . 18 ARG CD C 43.415 . 1 150 . 18 ARG HD2 H 2.974 . 2 151 . 19 ASP N N 116.221 . 1 152 . 19 ASP H H 8.476 . 1 153 . 19 ASP CA C 57.319 . 1 154 . 19 ASP HA H 4.343 . 1 155 . 19 ASP CB C 40.768 . 1 156 . 19 ASP HB3 H 2.648 . 2 157 . 19 ASP HB2 H 2.604 . 2 158 . 20 LYS N N 121.947 . 1 159 . 20 LYS H H 7.685 . 1 160 . 20 LYS CA C 58.849 . 1 161 . 20 LYS HA H 4.107 . 1 162 . 20 LYS CB C 32.257 . 1 163 . 20 LYS HB2 H 1.905 . 2 164 . 20 LYS HG2 H 1.493 . 2 165 . 20 LYS HD2 H 1.767 . 2 166 . 20 LYS CE C 42.375 . 1 167 . 20 LYS HE2 H 3.008 . 2 168 . 21 ALA N N 122.859 . 1 169 . 21 ALA H H 8.685 . 1 170 . 21 ALA CA C 55.686 . 1 171 . 21 ALA HA H 3.909 . 1 172 . 21 ALA CB C 19.569 . 1 173 . 21 ALA HB H 1.592 . 1 174 . 22 GLU N N 115.030 . 1 175 . 22 GLU H H 8.388 . 1 176 . 22 GLU CA C 61.097 . 1 177 . 22 GLU HA H 3.889 . 1 178 . 22 GLU CB C 28.990 . 1 179 . 22 GLU HB3 H 2.117 . 2 180 . 22 GLU HB2 H 2.355 . 2 181 . 22 GLU CG C 37.896 . 1 182 . 22 GLU HG3 H 2.116 . 2 183 . 22 GLU HG2 H 3.103 . 2 184 . 23 LYS N N 119.065 . 1 185 . 23 LYS H H 7.564 . 1 186 . 23 LYS CA C 59.672 . 1 187 . 23 LYS HA H 3.994 . 1 188 . 23 LYS CB C 32.530 . 1 189 . 23 LYS HB2 H 1.978 . 2 190 . 23 LYS CG C 25.475 . 1 191 . 23 LYS HG2 H 1.502 . 2 192 . 23 LYS CD C 29.184 . 1 193 . 23 LYS HD3 H 1.647 . 2 194 . 23 LYS HD2 H 1.750 . 2 195 . 23 LYS CE C 42.461 . 1 196 . 23 LYS HE2 H 3.020 . 2 197 . 24 LEU N N 118.529 . 1 198 . 24 LEU H H 8.172 . 1 199 . 24 LEU CA C 57.852 . 1 200 . 24 LEU HA H 4.087 . 1 201 . 24 LEU CB C 42.550 . 1 202 . 24 LEU HB3 H 1.306 . 2 203 . 24 LEU HB2 H 1.789 . 2 204 . 24 LEU CG C 27.412 . 1 205 . 24 LEU HG H 1.755 . 1 206 . 24 LEU CD1 C 23.659 . 2 207 . 24 LEU HD1 H 0.803 . 4 208 . 24 LEU CD2 C 25.735 . 2 209 . 24 LEU HD2 H 0.831 . 4 210 . 25 LEU N N 118.942 . 1 211 . 25 LEU H H 8.173 . 1 212 . 25 LEU CA C 58.382 . 1 213 . 25 LEU HA H 3.963 . 1 214 . 25 LEU CB C 42.843 . 1 215 . 25 LEU HB3 H 1.362 . 2 216 . 25 LEU HB2 H 2.137 . 2 217 . 25 LEU CG C 26.943 . 1 218 . 25 LEU HG H 1.955 . 1 219 . 25 LEU CD1 C 23.193 . 2 220 . 25 LEU HD1 H 0.764 . 4 221 . 25 LEU CD2 C 26.993 . 2 222 . 25 LEU HD2 H 0.800 . 4 223 . 26 LEU N N 123.171 . 1 224 . 26 LEU H H 8.993 . 1 225 . 26 LEU CA C 58.443 . 1 226 . 26 LEU HA H 4.021 . 1 227 . 26 LEU CB C 40.970 . 1 228 . 26 LEU HB3 H 1.557 . 2 229 . 26 LEU HB2 H 1.977 . 2 230 . 26 LEU CG C 27.419 . 1 231 . 26 LEU HG H 3.644 . 1 232 . 26 LEU CD1 C 25.443 . 2 233 . 26 LEU HD1 H 0.929 . 4 234 . 26 LEU CD2 C 23.173 . 2 235 . 26 LEU HD2 H 0.809 . 4 236 . 27 ASP N N 118.616 . 1 237 . 27 ASP H H 8.260 . 1 238 . 27 ASP CA C 56.684 . 1 239 . 27 ASP HA H 4.356 . 1 240 . 27 ASP CB C 40.615 . 1 241 . 27 ASP HB3 H 2.610 . 2 242 . 27 ASP HB2 H 2.810 . 2 243 . 28 THR N N 112.682 . 1 244 . 28 THR H H 7.438 . 1 245 . 28 THR CA C 65.471 . 1 246 . 28 THR HA H 4.002 . 1 247 . 28 THR CB C 68.936 . 1 248 . 28 THR HB H 4.069 . 1 249 . 28 THR CG2 C 21.465 . 1 250 . 28 THR HG2 H 1.301 . 1 251 . 29 GLY N N 106.460 . 1 252 . 29 GLY H H 7.256 . 1 253 . 29 GLY CA C 47.264 . 1 254 . 29 GLY HA3 H 3.277 . 2 255 . 29 GLY HA2 H 3.690 . 2 256 . 30 LYS N N 118.688 . 1 257 . 30 LYS H H 6.482 . 1 258 . 30 LYS CA C 54.317 . 1 259 . 30 LYS HA H 4.333 . 1 260 . 30 LYS CB C 35.319 . 1 261 . 30 LYS HB3 H 1.458 . 2 262 . 30 LYS HB2 H 1.102 . 2 263 . 30 LYS CG C 23.983 . 1 264 . 30 LYS HG2 H 1.050 . 2 265 . 30 LYS CD C 28.730 . 1 266 . 30 LYS HD2 H 0.998 . 2 267 . 30 LYS CE C 41.874 . 1 268 . 30 LYS HE2 H 2.506 . 2 269 . 31 GLU N N 125.554 . 1 270 . 31 GLU H H 8.642 . 1 271 . 31 GLU CA C 58.056 . 1 272 . 31 GLU HA H 4.042 . 1 273 . 31 GLU CB C 29.985 . 1 274 . 31 GLU HB2 H 2.043 . 2 275 . 31 GLU CG C 36.253 . 1 276 . 31 GLU HG2 H 2.244 . 2 277 . 32 GLY N N 114.739 . 1 278 . 32 GLY H H 9.113 . 1 279 . 32 GLY CA C 46.746 . 1 280 . 32 GLY HA3 H 3.843 . 2 281 . 32 GLY HA2 H 4.465 . 2 282 . 33 ALA N N 127.198 . 1 283 . 33 ALA H H 8.597 . 1 284 . 33 ALA CA C 52.326 . 1 285 . 33 ALA HA H 5.785 . 1 286 . 33 ALA CB C 19.369 . 1 287 . 33 ALA HB H 1.577 . 1 288 . 34 PHE N N 120.909 . 1 289 . 34 PHE H H 9.028 . 1 290 . 34 PHE CA C 56.105 . 1 291 . 34 PHE HA H 6.140 . 1 292 . 34 PHE CB C 44.857 . 1 293 . 34 PHE HB3 H 3.051 . 2 294 . 34 PHE HB2 H 2.940 . 2 295 . 34 PHE HD1 H 7.486 . 2 296 . 34 PHE HE1 H 6.703 . 2 297 . 34 PHE HE2 H 6.403 . 2 298 . 34 PHE HD2 H 6.654 . 2 299 . 35 MET N N 112.227 . 1 300 . 35 MET H H 8.816 . 1 301 . 35 MET CA C 54.933 . 1 302 . 35 MET HA H 4.910 . 1 303 . 35 MET CB C 37.433 . 1 304 . 35 MET HB3 H 2.204 . 2 305 . 35 MET HB2 H 2.694 . 2 306 . 35 MET CG C 29.914 . 1 307 . 35 MET HG3 H 2.216 . 2 308 . 35 MET HG2 H 2.515 . 2 309 . 35 MET CE C 16.694 . 1 310 . 35 MET HE H 1.970 . 1 311 . 36 VAL N N 121.276 . 1 312 . 36 VAL H H 9.430 . 1 313 . 36 VAL CA C 61.588 . 1 314 . 36 VAL HA H 5.417 . 1 315 . 36 VAL CB C 33.924 . 1 316 . 36 VAL HB H 2.407 . 1 317 . 36 VAL CG2 C 24.657 . 2 318 . 36 VAL HG2 H 0.967 . 4 319 . 36 VAL CG1 C 22.257 . 2 320 . 36 VAL HG1 H 1.177 . 4 321 . 37 ARG N N 125.012 . 1 322 . 37 ARG H H 9.624 . 1 323 . 37 ARG CA C 53.001 . 1 324 . 37 ARG HA H 5.472 . 1 325 . 37 ARG CB C 33.977 . 1 326 . 37 ARG HB3 H 1.579 . 2 327 . 37 ARG HB2 H 2.268 . 2 328 . 37 ARG CG C 26.740 . 1 329 . 37 ARG HG2 H 1.580 . 2 330 . 37 ARG CD C 44.153 . 1 331 . 37 ARG HD3 H 2.746 . 2 332 . 37 ARG HD2 H 3.244 . 2 333 . 37 ARG NE N 117.931 . 1 334 . 37 ARG HE H 7.175 . 1 335 . 38 ASP N N 123.201 . 1 336 . 38 ASP H H 9.006 . 1 337 . 38 ASP CA C 55.629 . 1 338 . 38 ASP HA H 4.894 . 1 339 . 38 ASP CB C 41.015 . 1 340 . 38 ASP HB3 H 2.730 . 2 341 . 38 ASP HB2 H 2.944 . 2 342 . 39 SER N N 118.730 . 1 343 . 39 SER H H 8.204 . 1 344 . 39 SER CA C 56.378 . 1 345 . 39 SER HA H 4.754 . 1 346 . 39 SER CB C 63.235 . 1 347 . 39 SER HB2 H 3.888 . 2 348 . 40 ARG N N 124.032 . 1 349 . 40 ARG H H 9.052 . 1 350 . 40 ARG CA C 58.714 . 1 351 . 40 ARG CB C 30.329 . 1 352 . 41 THR N N 118.972 . 1 353 . 41 THR H H 8.158 . 1 354 . 41 THR CA C 60.387 . 1 355 . 41 THR HA H 4.515 . 1 356 . 41 THR CB C 68.917 . 1 357 . 41 THR HB H 3.997 . 1 358 . 41 THR CG2 C 21.374 . 1 359 . 41 THR HG2 H 1.220 . 1 360 . 42 PRO CA C 63.953 . 1 361 . 42 PRO HA H 4.466 . 1 362 . 42 PRO CB C 32.230 . 1 363 . 42 PRO HB3 H 1.985 . 2 364 . 42 PRO HB2 H 2.306 . 2 365 . 42 PRO HG2 H 2.046 . 2 366 . 42 PRO CD C 50.746 . 1 367 . 42 PRO HD3 H 3.736 . 2 368 . 42 PRO HD2 H 3.769 . 2 369 . 43 GLY N N 111.990 . 1 370 . 43 GLY H H 8.595 . 1 371 . 43 GLY CA C 45.344 . 1 372 . 43 GLY HA3 H 3.696 . 2 373 . 43 GLY HA2 H 4.200 . 2 374 . 44 THR N N 111.780 . 1 375 . 44 THR H H 7.471 . 1 376 . 44 THR CA C 60.464 . 1 377 . 44 THR HA H 4.799 . 1 378 . 44 THR CB C 72.012 . 1 379 . 44 THR HB H 4.369 . 1 380 . 44 THR CG2 C 21.694 . 1 381 . 44 THR HG2 H 1.125 . 1 382 . 45 TYR N N 123.208 . 1 383 . 45 TYR H H 9.683 . 1 384 . 45 TYR CA C 58.509 . 1 385 . 45 TYR HA H 5.413 . 1 386 . 45 TYR CB C 43.462 . 1 387 . 45 TYR HB3 H 3.122 . 2 388 . 45 TYR HB2 H 2.681 . 2 389 . 45 TYR CD1 C 130.469 . 2 390 . 45 TYR HD1 H 7.126 . 2 391 . 45 TYR CE1 C 115.029 . 2 392 . 45 TYR HE1 H 6.808 . 2 393 . 45 TYR HD2 H 7.120 . 2 394 . 46 THR N N 118.956 . 1 395 . 46 THR H H 9.401 . 1 396 . 46 THR CA C 61.937 . 1 397 . 46 THR HA H 5.148 . 1 398 . 46 THR CB C 73.067 . 1 399 . 46 THR HB H 3.680 . 1 400 . 46 THR CG2 C 23.469 . 1 401 . 46 THR HG2 H 1.241 . 1 402 . 47 VAL N N 126.880 . 1 403 . 47 VAL H H 9.519 . 1 404 . 47 VAL CA C 61.078 . 1 405 . 47 VAL HA H 5.063 . 1 406 . 47 VAL CB C 33.811 . 1 407 . 47 VAL HB H 2.265 . 1 408 . 47 VAL HG2 H 0.929 . 4 409 . 47 VAL CG1 C 21.877 . 2 410 . 47 VAL HG1 H 0.924 . 4 411 . 48 SER N N 126.803 . 1 412 . 48 SER H H 9.121 . 1 413 . 48 SER CA C 58.617 . 1 414 . 48 SER HA H 5.668 . 1 415 . 48 SER CB C 65.790 . 1 416 . 48 SER HB3 H 3.618 . 2 417 . 48 SER HB2 H 3.451 . 2 418 . 49 VAL N N 122.860 . 1 419 . 49 VAL H H 9.119 . 1 420 . 49 VAL CA C 59.505 . 1 421 . 49 VAL HA H 5.545 . 1 422 . 49 VAL CB C 36.539 . 1 423 . 49 VAL HB H 1.858 . 1 424 . 49 VAL CG2 C 19.772 . 2 425 . 49 VAL HG2 H 0.950 . 4 426 . 49 VAL CG1 C 22.681 . 2 427 . 49 VAL HG1 H 0.964 . 4 428 . 50 PHE N N 129.375 . 1 429 . 50 PHE H H 9.147 . 1 430 . 50 PHE CA C 57.345 . 1 431 . 50 PHE HA H 4.903 . 1 432 . 50 PHE CB C 41.651 . 1 433 . 50 PHE HB3 H 2.674 . 2 434 . 50 PHE HB2 H 3.568 . 2 435 . 50 PHE HD2 H 7.017 . 2 436 . 50 PHE HE1 H 7.175 . 2 437 . 50 PHE HZ H 7.270 . 1 438 . 51 THR N N 123.936 . 1 439 . 51 THR H H 8.424 . 1 440 . 51 THR CA C 59.672 . 1 441 . 51 THR HA H 4.898 . 1 442 . 51 THR CB C 71.108 . 1 443 . 51 THR HB H 3.997 . 1 444 . 51 THR CG2 C 19.975 . 1 445 . 51 THR HG2 H 1.046 . 1 446 . 52 LYS N N 125.533 . 1 447 . 52 LYS H H 9.392 . 1 448 . 52 LYS CA C 55.313 . 1 449 . 52 LYS HA H 4.563 . 1 450 . 52 LYS CB C 33.829 . 1 451 . 52 LYS HB2 H 1.732 . 2 452 . 52 LYS CG C 25.186 . 1 453 . 52 LYS HG2 H 1.371 . 2 454 . 52 LYS CD C 29.926 . 1 455 . 52 LYS HD2 H 1.786 . 2 456 . 52 LYS CE C 42.193 . 1 457 . 52 LYS HE2 H 3.094 . 2 458 . 53 ALA N N 127.226 . 1 459 . 53 ALA H H 8.587 . 1 460 . 53 ALA CA C 52.916 . 1 461 . 53 ALA HA H 4.268 . 1 462 . 53 ALA CB C 19.515 . 1 463 . 53 ALA HB H 1.421 . 1 464 . 54 ILE N N 119.897 . 1 465 . 54 ILE H H 7.974 . 1 466 . 54 ILE CA C 61.944 . 1 467 . 54 ILE HA H 4.113 . 1 468 . 54 ILE CB C 38.497 . 1 469 . 54 ILE HB H 1.897 . 1 470 . 54 ILE CG1 C 27.673 . 2 471 . 54 ILE HG13 H 1.207 . 9 472 . 54 ILE HG12 H 1.495 . 9 473 . 54 ILE CD1 C 12.943 . 1 474 . 54 ILE HD1 H 0.879 . 1 475 . 54 ILE CG2 C 17.910 . 2 476 . 54 ILE HG2 H 0.959 . 4 477 . 55 ILE N N 121.778 . 1 478 . 55 ILE H H 8.185 . 1 479 . 55 ILE CA C 63.372 . 1 480 . 55 ILE HA H 4.014 . 1 481 . 55 ILE CB C 37.832 . 1 482 . 55 ILE HB H 2.101 . 1 483 . 55 ILE CG1 C 27.702 . 2 484 . 55 ILE HG13 H 1.259 . 9 485 . 55 ILE HG12 H 1.540 . 9 486 . 55 ILE CD1 C 12.943 . 1 487 . 55 ILE HD1 H 0.915 . 1 488 . 55 ILE CG2 C 17.735 . 2 489 . 55 ILE HG2 H 0.969 . 4 490 . 56 SER N N 117.268 . 1 491 . 56 SER H H 8.117 . 1 492 . 56 SER CA C 58.992 . 1 493 . 56 SER HA H 4.471 . 1 494 . 56 SER CB C 63.898 . 1 495 . 56 SER HB2 H 3.972 . 2 496 . 57 GLU N N 119.281 . 1 497 . 57 GLU H H 8.109 . 1 498 . 57 GLU CA C 57.069 . 1 499 . 57 GLU HA H 4.298 . 1 500 . 57 GLU CB C 29.931 . 1 501 . 57 GLU HB3 H 2.054 . 2 502 . 57 GLU HB2 H 2.222 . 2 503 . 57 GLU CG C 36.703 . 1 504 . 57 GLU HG2 H 2.259 . 2 505 . 58 ASN N N 118.816 . 1 506 . 58 ASN H H 8.053 . 1 507 . 58 ASN CA C 51.570 . 1 508 . 58 ASN HA H 5.032 . 1 509 . 58 ASN CB C 38.771 . 1 510 . 58 ASN HB3 H 2.612 . 2 511 . 58 ASN HB2 H 2.815 . 2 512 . 58 ASN ND2 N 113.636 . 1 513 . 58 ASN HD21 H 7.530 . 2 514 . 58 ASN HD22 H 7.023 . 2 515 . 59 PRO CA C 63.174 . 1 516 . 59 PRO HA H 4.415 . 1 517 . 59 PRO CB C 33.479 . 1 518 . 59 PRO HB3 H 1.546 . 2 519 . 59 PRO HB2 H 2.023 . 2 520 . 59 PRO CG C 27.879 . 1 521 . 59 PRO HG2 H 2.145 . 2 522 . 59 PRO CD C 50.694 . 1 523 . 59 PRO HD3 H 3.692 . 2 524 . 59 PRO HD2 H 3.971 . 2 525 . 60 CYS N N 119.723 . 1 526 . 60 CYS H H 8.565 . 1 527 . 60 CYS CA C 57.142 . 1 528 . 60 CYS HA H 4.628 . 1 529 . 60 CYS CB C 30.260 . 1 530 . 60 CYS HB2 H 2.756 . 2 531 . 61 ILE N N 123.605 . 1 532 . 61 ILE H H 8.495 . 1 533 . 61 ILE CA C 57.836 . 1 534 . 61 ILE HA H 4.854 . 1 535 . 61 ILE CB C 36.627 . 1 536 . 61 ILE HB H 1.875 . 1 537 . 61 ILE CG1 C 28.193 . 2 538 . 61 ILE HG13 H 1.393 . 9 539 . 61 ILE HG12 H 1.622 . 9 540 . 61 ILE CD1 C 12.943 . 1 541 . 61 ILE HD1 H 0.836 . 1 542 . 61 ILE CG2 C 19.370 . 2 543 . 61 ILE HG2 H 0.401 . 4 544 . 62 LYS N N 127.668 . 1 545 . 62 LYS H H 8.770 . 1 546 . 62 LYS CA C 53.059 . 1 547 . 62 LYS HA H 4.383 . 1 548 . 62 LYS CB C 34.914 . 1 549 . 62 LYS HB3 H 1.326 . 2 550 . 62 LYS HB2 H 1.488 . 2 551 . 62 LYS CG C 24.682 . 1 552 . 62 LYS HG2 H 1.214 . 2 553 . 62 LYS CD C 28.407 . 1 554 . 62 LYS HD2 H 1.566 . 2 555 . 62 LYS CE C 42.177 . 1 556 . 62 LYS HE2 H 2.800 . 2 557 . 63 HIS N N 121.636 . 1 558 . 63 HIS H H 8.258 . 1 559 . 63 HIS CA C 54.472 . 1 560 . 63 HIS HA H 5.365 . 1 561 . 63 HIS CB C 32.771 . 1 562 . 63 HIS HB3 H 2.552 . 2 563 . 63 HIS HB2 H 2.825 . 2 564 . 63 HIS CD2 C 117.805 . 1 565 . 63 HIS HD2 H 7.082 . 2 566 . 63 HIS CE1 C 134.654 . 1 567 . 63 HIS HE1 H 7.313 . 2 568 . 64 TYR N N 124.132 . 1 569 . 64 TYR H H 9.857 . 1 570 . 64 TYR CA C 56.542 . 1 571 . 64 TYR HA H 4.839 . 1 572 . 64 TYR CB C 40.569 . 1 573 . 64 TYR HB3 H 2.828 . 2 574 . 64 TYR HB2 H 2.993 . 2 575 . 64 TYR CD1 C 130.484 . 2 576 . 64 TYR HD2 H 7.062 . 2 577 . 64 TYR CE1 C 115.195 . 2 578 . 64 TYR HE1 H 6.706 . 2 579 . 64 TYR HE2 H 6.697 . 2 580 . 65 HIS N N 126.262 . 1 581 . 65 HIS H H 9.084 . 1 582 . 65 HIS CA C 57.088 . 1 583 . 65 HIS HA H 4.923 . 1 584 . 65 HIS CB C 30.698 . 1 585 . 65 HIS HB2 H 3.080 . 2 586 . 65 HIS CD2 C 116.886 . 1 587 . 65 HIS HD2 H 7.294 . 2 588 . 65 HIS CE1 C 135.222 . 1 589 . 65 HIS HE1 H 7.894 . 2 590 . 66 ILE N N 125.928 . 1 591 . 66 ILE H H 8.867 . 1 592 . 66 ILE CA C 63.175 . 1 593 . 66 ILE HA H 4.067 . 1 594 . 66 ILE CB C 36.248 . 1 595 . 66 ILE HB H 2.258 . 1 596 . 66 ILE CG1 C 28.419 . 2 597 . 66 ILE HG13 H 0.783 . 9 598 . 66 ILE HG12 H 1.787 . 9 599 . 66 ILE CD1 C 13.930 . 1 600 . 66 ILE HD1 H 0.803 . 1 601 . 66 ILE CG2 C 18.733 . 2 602 . 66 ILE HG2 H 0.997 . 4 603 . 67 LYS N N 132.532 . 1 604 . 67 LYS H H 8.785 . 1 605 . 67 LYS CA C 55.369 . 1 606 . 67 LYS HA H 4.291 . 1 607 . 67 LYS CB C 32.561 . 1 608 . 67 LYS HB3 H 0.295 . 2 609 . 67 LYS HB2 H 1.329 . 2 610 . 67 LYS CG C 25.685 . 1 611 . 67 LYS HG2 H 1.360 . 2 612 . 67 LYS CD C 28.968 . 1 613 . 67 LYS HD2 H 1.687 . 2 614 . 67 LYS CE C 42.687 . 1 615 . 67 LYS HE2 H 3.125 . 2 616 . 68 GLU N N 116.634 . 1 617 . 68 GLU H H 8.014 . 1 618 . 68 GLU CA C 53.138 . 1 619 . 68 GLU HA H 5.464 . 1 620 . 68 GLU CB C 33.146 . 1 621 . 68 GLU HB2 H 1.932 . 2 622 . 68 GLU CG C 36.447 . 1 623 . 68 GLU HG3 H 2.263 . 2 624 . 68 GLU HG2 H 2.361 . 2 625 . 69 THR N N 114.130 . 1 626 . 69 THR H H 8.681 . 1 627 . 69 THR CA C 60.528 . 1 628 . 69 THR HA H 4.683 . 1 629 . 69 THR CB C 70.343 . 1 630 . 69 THR HB H 4.595 . 1 631 . 69 THR CG2 C 23.361 . 1 632 . 69 THR HG2 H 1.229 . 1 633 . 70 ASN N N 115.729 . 1 634 . 70 ASN H H 8.468 . 1 635 . 70 ASN CA C 52.565 . 1 636 . 70 ASN HA H 4.978 . 1 637 . 70 ASN CB C 38.257 . 1 638 . 70 ASN HB3 H 2.789 . 2 639 . 70 ASN HB2 H 2.978 . 2 640 . 70 ASN ND2 N 113.133 . 1 641 . 70 ASN HD21 H 7.598 . 2 642 . 70 ASN HD22 H 6.929 . 2 643 . 71 ASP N N 117.988 . 1 644 . 71 ASP H H 7.259 . 1 645 . 71 ASP CA C 54.596 . 1 646 . 71 ASP HA H 4.479 . 1 647 . 71 ASP CB C 44.135 . 1 648 . 71 ASP HB3 H 2.726 . 2 649 . 71 ASP HB2 H 2.371 . 2 650 . 72 SER N N 113.772 . 1 651 . 72 SER H H 8.236 . 1 652 . 72 SER CA C 54.453 . 1 653 . 72 SER HA H 4.713 . 1 654 . 72 SER CB C 64.233 . 1 655 . 72 SER HB3 H 3.803 . 2 656 . 72 SER HB2 H 3.645 . 2 657 . 73 PRO CA C 63.017 . 1 658 . 73 PRO HA H 4.826 . 1 659 . 73 PRO CB C 34.791 . 1 660 . 73 PRO HB3 H 2.158 . 2 661 . 73 PRO HB2 H 2.494 . 2 662 . 73 PRO CG C 25.420 . 1 663 . 73 PRO HG3 H 1.903 . 2 664 . 73 PRO HG2 H 1.969 . 2 665 . 73 PRO CD C 50.443 . 1 666 . 73 PRO HD3 H 3.526 . 2 667 . 73 PRO HD2 H 3.642 . 2 668 . 74 LYS N N 120.159 . 1 669 . 74 LYS H H 8.196 . 1 670 . 74 LYS CA C 58.195 . 1 671 . 74 LYS HA H 3.701 . 1 672 . 74 LYS CB C 33.384 . 1 673 . 74 LYS HB2 H 1.733 . 2 674 . 74 LYS CG C 24.708 . 1 675 . 74 LYS HG3 H 1.623 . 2 676 . 74 LYS HG2 H 1.385 . 2 677 . 74 LYS CD C 29.672 . 1 678 . 74 LYS HD2 H 1.715 . 2 679 . 74 LYS CE C 42.612 . 1 680 . 74 LYS HE2 H 3.095 . 2 681 . 75 ARG N N 120.358 . 1 682 . 75 ARG H H 7.421 . 1 683 . 75 ARG CA C 54.648 . 1 684 . 75 ARG HA H 4.640 . 1 685 . 75 ARG CB C 33.404 . 1 686 . 75 ARG HB3 H 1.533 . 2 687 . 75 ARG HB2 H 1.971 . 2 688 . 75 ARG CG C 28.693 . 1 689 . 75 ARG HG2 H 1.713 . 2 690 . 75 ARG CD C 43.923 . 1 691 . 75 ARG HD2 H 3.047 . 2 692 . 75 ARG NE N 121.485 . 1 693 . 75 ARG HE H 6.947 . 1 694 . 76 TYR N N 116.189 . 1 695 . 76 TYR H H 8.954 . 1 696 . 76 TYR CA C 57.629 . 1 697 . 76 TYR HA H 5.881 . 1 698 . 76 TYR CB C 43.727 . 1 699 . 76 TYR HB3 H 2.875 . 2 700 . 76 TYR HB2 H 2.422 . 2 701 . 76 TYR HD1 H 6.891 . 2 702 . 76 TYR HE1 H 7.017 . 2 703 . 76 TYR HE2 H 7.000 . 2 704 . 76 TYR HD2 H 6.880 . 2 705 . 77 TYR N N 117.064 . 1 706 . 77 TYR H H 8.961 . 1 707 . 77 TYR CA C 57.965 . 1 708 . 77 TYR HA H 5.365 . 1 709 . 77 TYR CB C 41.488 . 1 710 . 77 TYR HB3 H 3.272 . 2 711 . 77 TYR HB2 H 3.140 . 2 712 . 77 TYR CD1 C 130.499 . 2 713 . 77 TYR HD1 H 6.491 . 2 714 . 77 TYR CE1 C 114.750 . 2 715 . 77 TYR HE1 H 6.534 . 2 716 . 77 TYR HE2 H 6.526 . 2 717 . 77 TYR HD2 H 6.494 . 2 718 . 78 VAL N N 115.378 . 1 719 . 78 VAL H H 10.035 . 1 720 . 78 VAL CA C 62.488 . 1 721 . 78 VAL HA H 4.665 . 1 722 . 78 VAL CB C 33.754 . 1 723 . 78 VAL HB H 1.909 . 1 724 . 78 VAL CG2 C 21.621 . 2 725 . 78 VAL HG2 H 0.656 . 4 726 . 78 VAL CG1 C 24.167 . 2 727 . 78 VAL HG1 H 0.831 . 4 728 . 79 ALA N N 129.091 . 1 729 . 79 ALA H H 9.447 . 1 730 . 79 ALA CA C 51.470 . 1 731 . 79 ALA HA H 4.860 . 1 732 . 79 ALA CB C 21.878 . 1 733 . 79 ALA HB H 1.730 . 1 734 . 80 GLU N N 122.324 . 1 735 . 80 GLU H H 8.846 . 1 736 . 80 GLU CA C 59.586 . 1 737 . 80 GLU HA H 3.226 . 1 738 . 80 GLU CB C 29.852 . 1 739 . 80 GLU HB3 H 1.811 . 2 740 . 80 GLU HB2 H 1.866 . 2 741 . 80 GLU CG C 36.792 . 1 742 . 80 GLU HG2 H 2.212 . 2 743 . 81 LYS N N 114.546 . 1 744 . 81 LYS H H 7.880 . 1 745 . 81 LYS CA C 57.693 . 1 746 . 81 LYS HA H 3.716 . 1 747 . 81 LYS CB C 32.377 . 1 748 . 81 LYS HB3 H 1.219 . 2 749 . 81 LYS HB2 H 1.423 . 2 750 . 81 LYS CG C 25.464 . 1 751 . 81 LYS HG3 H 1.004 . 2 752 . 81 LYS HG2 H 1.163 . 2 753 . 81 LYS CD C 29.162 . 1 754 . 81 LYS HD2 H 1.501 . 2 755 . 81 LYS CE C 42.179 . 1 756 . 81 LYS HE2 H 2.883 . 2 757 . 82 TYR N N 121.908 . 1 758 . 82 TYR H H 7.949 . 1 759 . 82 TYR CA C 56.965 . 1 760 . 82 TYR HA H 4.409 . 1 761 . 82 TYR CB C 39.013 . 1 762 . 82 TYR HB3 H 2.813 . 2 763 . 82 TYR HB2 H 3.192 . 2 764 . 82 TYR CD1 C 130.772 . 2 765 . 82 TYR HD1 H 6.981 . 2 766 . 82 TYR CE1 C 114.995 . 2 767 . 82 TYR HE1 H 6.783 . 2 768 . 82 TYR HE2 H 6.791 . 2 769 . 82 TYR HD2 H 6.971 . 2 770 . 83 VAL N N 121.568 . 1 771 . 83 VAL H H 7.266 . 1 772 . 83 VAL CA C 60.196 . 1 773 . 83 VAL HA H 4.775 . 1 774 . 83 VAL CB C 33.859 . 1 775 . 83 VAL HB H 1.575 . 1 776 . 83 VAL CG2 C 20.701 . 2 777 . 83 VAL HG2 H 0.552 . 4 778 . 83 VAL CG1 C 23.219 . 2 779 . 83 VAL HG1 H 0.768 . 4 780 . 84 PHE N N 121.937 . 1 781 . 84 PHE H H 9.429 . 1 782 . 84 PHE CA C 57.715 . 1 783 . 84 PHE HA H 4.966 . 1 784 . 84 PHE CB C 45.919 . 1 785 . 84 PHE HB3 H 3.352 . 2 786 . 84 PHE HB2 H 2.808 . 2 787 . 84 PHE HD1 H 7.314 . 2 788 . 84 PHE HE1 H 7.099 . 2 789 . 84 PHE HZ H 6.143 . 1 790 . 84 PHE HE2 H 7.092 . 2 791 . 84 PHE HD2 H 7.304 . 2 792 . 85 ASP N N 118.796 . 1 793 . 85 ASP H H 9.272 . 1 794 . 85 ASP CA C 56.638 . 1 795 . 85 ASP HA H 4.739 . 1 796 . 85 ASP CB C 41.560 . 1 797 . 85 ASP HB3 H 2.982 . 2 798 . 85 ASP HB2 H 2.682 . 2 799 . 86 SER N N 111.209 . 1 800 . 86 SER H H 7.745 . 1 801 . 86 SER CA C 56.479 . 1 802 . 86 SER HA H 4.890 . 1 803 . 86 SER CB C 66.609 . 1 804 . 86 SER HB2 H 4.005 . 2 805 . 87 ILE N N 121.468 . 1 806 . 87 ILE H H 9.047 . 1 807 . 87 ILE CA C 66.722 . 1 808 . 87 ILE HA H 3.655 . 1 809 . 87 ILE CB C 35.622 . 1 810 . 87 ILE HB H 1.568 . 1 811 . 87 ILE CG1 C 30.687 . 2 812 . 87 ILE HG13 H 0.346 . 9 813 . 87 ILE HG12 H 0.648 . 9 814 . 87 ILE CD1 C 14.201 . 1 815 . 87 ILE HD1 H 0.559 . 1 816 . 87 ILE CG2 C 17.412 . 2 817 . 87 ILE HG2 H 0.579 . 4 818 . 88 PRO CA C 66.747 . 1 819 . 88 PRO HA H 4.022 . 1 820 . 88 PRO CB C 31.062 . 1 821 . 88 PRO HB3 H 1.722 . 2 822 . 88 PRO HB2 H 2.133 . 2 823 . 88 PRO CG C 29.443 . 1 824 . 88 PRO HG3 H 1.385 . 2 825 . 88 PRO HG2 H 2.260 . 2 826 . 88 PRO CD C 49.443 . 1 827 . 88 PRO HD3 H 3.454 . 2 828 . 88 PRO HD2 H 3.725 . 2 829 . 89 LEU N N 117.231 . 1 830 . 89 LEU H H 7.340 . 1 831 . 89 LEU CA C 58.072 . 1 832 . 89 LEU HA H 4.024 . 1 833 . 89 LEU CB C 42.249 . 1 834 . 89 LEU HB3 H 1.601 . 2 835 . 89 LEU HB2 H 1.966 . 2 836 . 89 LEU CG C 27.934 . 1 837 . 89 LEU HG H 1.658 . 1 838 . 89 LEU CD1 C 26.112 . 2 839 . 89 LEU HD1 H 1.183 . 4 840 . 89 LEU CD2 C 22.747 . 2 841 . 89 LEU HD2 H 1.039 . 4 842 . 90 LEU N N 124.979 . 1 843 . 90 LEU H H 7.260 . 1 844 . 90 LEU CA C 58.120 . 1 845 . 90 LEU HA H 2.714 . 1 846 . 90 LEU CB C 42.918 . 1 847 . 90 LEU HB3 H 1.574 . 2 848 . 90 LEU HB2 H 2.194 . 2 849 . 90 LEU CG C 27.192 . 1 850 . 90 LEU HG H 1.887 . 1 851 . 90 LEU CD1 C 28.879 . 2 852 . 90 LEU HD1 H 1.250 . 4 853 . 90 LEU CD2 C 25.216 . 2 854 . 90 LEU HD2 H 0.703 . 4 855 . 91 ILE N N 120.063 . 1 856 . 91 ILE H H 8.018 . 1 857 . 91 ILE CA C 61.172 . 1 858 . 91 ILE HA H 3.132 . 1 859 . 91 ILE CB C 34.779 . 1 860 . 91 ILE HB H 1.403 . 1 861 . 91 ILE CG1 C 25.211 . 2 862 . 91 ILE HG13 H -0.498 . 9 863 . 91 ILE HG12 H 1.050 . 9 864 . 91 ILE CD1 C 8.432 . 1 865 . 91 ILE HD1 H -0.073 . 1 866 . 91 ILE CG2 C 16.236 . 2 867 . 91 ILE HG2 H -0.290 . 4 868 . 92 GLN N N 117.570 . 1 869 . 92 GLN H H 7.888 . 1 870 . 92 GLN CA C 59.012 . 1 871 . 92 GLN HA H 4.122 . 1 872 . 92 GLN CB C 28.997 . 1 873 . 92 GLN HB3 H 2.114 . 2 874 . 92 GLN HB2 H 2.176 . 2 875 . 92 GLN CG C 34.619 . 1 876 . 92 GLN HG3 H 2.442 . 2 877 . 92 GLN HG2 H 2.518 . 2 878 . 92 GLN NE2 N 111.556 . 1 879 . 92 GLN HE21 H 7.489 . 2 880 . 92 GLN HE22 H 6.889 . 2 881 . 93 TYR N N 119.511 . 1 882 . 93 TYR H H 7.695 . 1 883 . 93 TYR CA C 62.605 . 1 884 . 93 TYR HA H 3.980 . 1 885 . 93 TYR CB C 39.359 . 1 886 . 93 TYR HB3 H 2.355 . 2 887 . 93 TYR HB2 H 2.731 . 2 888 . 93 TYR HD1 H 6.317 . 2 889 . 93 TYR HE1 H 7.302 . 2 890 . 93 TYR HE2 H 7.304 . 2 891 . 93 TYR HD2 H 6.309 . 2 892 . 94 HIS N N 117.698 . 1 893 . 94 HIS H H 7.742 . 1 894 . 94 HIS CA C 57.864 . 1 895 . 94 HIS HA H 4.690 . 1 896 . 94 HIS CB C 28.183 . 1 897 . 94 HIS HB3 H 2.665 . 2 898 . 94 HIS HB2 H 3.068 . 2 899 . 94 HIS CD2 C 115.415 . 1 900 . 94 HIS HD2 H 6.909 . 2 901 . 94 HIS CE1 C 135.416 . 1 902 . 94 HIS HE1 H 7.707 . 2 903 . 94 HIS HD1 H 11.046 . 2 904 . 95 GLN N N 120.255 . 1 905 . 95 GLN H H 7.867 . 1 906 . 95 GLN CA C 57.669 . 1 907 . 95 GLN HA H 4.519 . 1 908 . 95 GLN CB C 30.283 . 1 909 . 95 GLN HB3 H 1.551 . 2 910 . 95 GLN HB2 H 2.018 . 2 911 . 95 GLN CG C 34.450 . 1 912 . 95 GLN HG3 H 1.793 . 2 913 . 95 GLN HG2 H 2.267 . 2 914 . 95 GLN NE2 N 109.590 . 1 915 . 95 GLN HE21 H 7.049 . 2 916 . 95 GLN HE22 H 6.872 . 2 917 . 96 TYR N N 116.202 . 1 918 . 96 TYR H H 6.982 . 1 919 . 96 TYR CA C 58.405 . 1 920 . 96 TYR HA H 4.458 . 1 921 . 96 TYR CB C 40.355 . 1 922 . 96 TYR HB3 H 3.088 . 2 923 . 96 TYR HB2 H 2.615 . 2 924 . 96 TYR CD1 C 130.450 . 2 925 . 96 TYR HD2 H 7.192 . 2 926 . 96 TYR CE1 C 115.007 . 2 927 . 96 TYR HE1 H 6.810 . 2 928 . 97 ASN N N 118.757 . 1 929 . 97 ASN H H 7.714 . 1 930 . 97 ASN CA C 51.990 . 1 931 . 97 ASN HA H 4.646 . 1 932 . 97 ASN CB C 41.541 . 1 933 . 97 ASN HB3 H 1.582 . 2 934 . 97 ASN HB2 H 2.050 . 2 935 . 97 ASN ND2 N 117.731 . 1 936 . 97 ASN HD21 H 6.815 . 2 937 . 98 GLY N N 110.666 . 1 938 . 98 GLY H H 8.739 . 1 939 . 98 GLY CA C 46.588 . 1 940 . 99 GLY N N 108.377 . 1 941 . 99 GLY H H 8.262 . 1 942 . 99 GLY CA C 46.964 . 1 943 . 99 GLY HA3 H 3.607 . 2 944 . 100 GLY N N 107.671 . 1 945 . 100 GLY H H 8.354 . 1 946 . 100 GLY CA C 45.473 . 1 947 . 100 GLY HA2 H 3.662 . 2 948 . 101 LEU N N 120.599 . 1 949 . 101 LEU H H 7.771 . 1 950 . 101 LEU CA C 54.336 . 1 951 . 101 LEU HA H 4.322 . 1 952 . 101 LEU CB C 43.144 . 1 953 . 101 LEU HB3 H 1.256 . 2 954 . 101 LEU HB2 H 1.806 . 2 955 . 101 LEU CG C 26.706 . 1 956 . 101 LEU HG H 1.238 . 1 957 . 101 LEU CD1 C 24.322 . 2 958 . 101 LEU HD1 H 0.292 . 4 959 . 101 LEU CD2 C 21.415 . 2 960 . 101 LEU HD2 H -0.043 . 4 961 . 102 VAL N N 116.052 . 1 962 . 102 VAL H H 7.568 . 1 963 . 102 VAL CA C 63.655 . 1 964 . 102 VAL HA H 3.918 . 1 965 . 102 VAL CB C 32.131 . 1 966 . 102 VAL HB H 2.204 . 1 967 . 102 VAL CG1 C 20.879 . 2 968 . 102 VAL HG1 H 0.948 . 4 969 . 103 THR N N 115.006 . 1 970 . 103 THR H H 7.188 . 1 971 . 103 THR CA C 60.259 . 1 972 . 103 THR HA H 4.390 . 1 973 . 103 THR CB C 69.887 . 1 974 . 103 THR HB H 4.064 . 1 975 . 103 THR CG2 C 20.693 . 1 976 . 103 THR HG2 H 1.163 . 1 977 . 104 ARG N N 120.968 . 1 978 . 104 ARG H H 7.521 . 1 979 . 104 ARG CA C 56.403 . 1 980 . 104 ARG HA H 4.165 . 1 981 . 104 ARG CB C 31.570 . 1 982 . 104 ARG HB2 H 1.506 . 2 983 . 104 ARG CG C 27.191 . 1 984 . 104 ARG HG3 H 1.237 . 2 985 . 104 ARG HG2 H 1.399 . 2 986 . 104 ARG CD C 43.908 . 1 987 . 104 ARG HD2 H 2.825 . 2 988 . 105 LEU N N 121.475 . 1 989 . 105 LEU H H 7.534 . 1 990 . 105 LEU CA C 53.561 . 1 991 . 105 LEU HA H 3.784 . 1 992 . 105 LEU CB C 37.041 . 1 993 . 105 LEU HB3 H -1.006 . 2 994 . 105 LEU HB2 H 0.713 . 2 995 . 105 LEU CG C 25.330 . 1 996 . 105 LEU HG H 1.109 . 1 997 . 105 LEU CD1 C 21.140 . 2 998 . 105 LEU HD1 H 0.174 . 4 999 . 105 LEU CD2 C 26.197 . 2 1000 . 105 LEU HD2 H 0.089 . 4 1001 . 106 ARG N N 123.056 . 1 1002 . 106 ARG H H 8.324 . 1 1003 . 106 ARG CA C 57.986 . 1 1004 . 106 ARG HA H 4.283 . 1 1005 . 106 ARG CB C 34.030 . 1 1006 . 106 ARG HB2 H 1.415 . 2 1007 . 106 ARG CG C 27.662 . 1 1008 . 106 ARG HG3 H 1.410 . 2 1009 . 106 ARG HG2 H 1.141 . 2 1010 . 106 ARG CD C 43.423 . 1 1011 . 106 ARG HD2 H 3.069 . 2 1012 . 107 TYR N N 118.441 . 1 1013 . 107 TYR H H 7.678 . 1 1014 . 107 TYR CA C 54.432 . 1 1015 . 107 TYR HA H 5.340 . 1 1016 . 107 TYR CB C 40.386 . 1 1017 . 107 TYR HB3 H 2.618 . 2 1018 . 107 TYR HB2 H 3.063 . 2 1019 . 107 TYR HD2 H 7.059 . 2 1020 . 107 TYR HE1 H 6.911 . 2 1021 . 108 PRO CA C 62.323 . 1 1022 . 108 PRO HA H 3.670 . 1 1023 . 108 PRO CB C 32.950 . 1 1024 . 108 PRO HB3 H 1.732 . 2 1025 . 108 PRO HB2 H 1.854 . 2 1026 . 108 PRO CG C 27.439 . 1 1027 . 108 PRO HG3 H 2.326 . 2 1028 . 108 PRO HG2 H 2.145 . 2 1029 . 108 PRO CD C 50.693 . 1 1030 . 108 PRO HD3 H 3.924 . 2 1031 . 108 PRO HD2 H 3.880 . 2 1032 . 109 VAL N N 125.630 . 1 1033 . 109 VAL H H 8.314 . 1 1034 . 109 VAL CA C 61.950 . 1 1035 . 109 VAL HA H 4.133 . 1 1036 . 109 VAL CB C 33.431 . 1 1037 . 109 VAL HB H 1.707 . 1 1038 . 109 VAL CG2 C 21.453 . 2 1039 . 109 VAL HG2 H 0.732 . 4 1040 . 109 VAL CG1 C 23.412 . 2 1041 . 109 VAL HG1 H 1.064 . 4 1042 . 110 CYS N N 125.086 . 1 1043 . 110 CYS H H 8.318 . 1 1044 . 110 CYS CA C 57.446 . 1 1045 . 110 CYS HA H 4.794 . 1 1046 . 110 CYS CB C 28.939 . 1 1047 . 110 CYS HB3 H 2.891 . 2 1048 . 110 CYS HB2 H 2.987 . 2 1049 . 111 GLY N N 113.131 . 1 1050 . 111 GLY H H 8.608 . 1 1051 . 111 GLY CA C 45.529 . 1 1052 . 111 GLY HA3 H 3.670 . 2 1053 . 111 GLY HA2 H 4.084 . 2 1054 . 112 SER N N 117.132 . 1 1055 . 112 SER H H 8.105 . 1 1056 . 112 SER CA C 56.089 . 1 1057 . 112 SER HA H 4.813 . 1 1058 . 112 SER CB C 63.495 . 1 1059 . 112 SER HB3 H 3.837 . 2 1060 . 112 SER HB2 H 3.869 . 2 1061 . 113 PRO CA C 63.806 . 1 1062 . 113 PRO HA H 4.556 . 1 1063 . 113 PRO CB C 32.313 . 1 1064 . 113 PRO HB3 H 2.032 . 2 1065 . 113 PRO HB2 H 2.399 . 2 1066 . 113 PRO CG C 27.474 . 1 1067 . 113 PRO HG2 H 2.121 . 2 1068 . 113 PRO CD C 50.953 . 1 1069 . 113 PRO HD3 H 3.868 . 2 1070 . 113 PRO HD2 H 3.937 . 2 1071 . 114 GLY N N 109.664 . 1 1072 . 114 GLY H H 8.457 . 1 1073 . 114 GLY CA C 45.397 . 1 1074 . 114 GLY HA3 H 3.707 . 2 1075 . 114 GLY HA2 H 4.221 . 2 1076 . 115 ILE N N 120.026 . 1 1077 . 115 ILE H H 7.828 . 1 1078 . 115 ILE CA C 61.146 . 1 1079 . 115 ILE HA H 4.168 . 1 1080 . 115 ILE CB C 38.959 . 1 1081 . 115 ILE HB H 1.808 . 1 1082 . 115 ILE CG1 C 27.161 . 2 1083 . 115 ILE HG13 H 1.132 . 9 1084 . 115 ILE HG12 H 1.315 . 9 1085 . 115 ILE CD1 C 12.943 . 1 1086 . 115 ILE HD1 H 0.821 . 1 1087 . 115 ILE CG2 C 17.467 . 2 1088 . 115 ILE HG2 H 0.824 . 4 1089 . 116 HIS N N 124.554 . 1 1090 . 116 HIS H H 8.385 . 1 1091 . 116 HIS CA C 56.424 . 1 1092 . 116 HIS HA H 4.654 . 1 1093 . 116 HIS CB C 30.879 . 1 1094 . 116 HIS HB2 H 3.072 . 2 1095 . 116 HIS CD2 C 116.712 . 1 1096 . 116 HIS HD2 H 6.982 . 2 1097 . 116 HIS CE1 C 135.637 . 1 1098 . 116 HIS HE1 H 7.790 . 2 1099 . 117 ARG N N 124.390 . 1 1100 . 117 ARG H H 8.169 . 1 1101 . 117 ARG CA C 55.943 . 1 1102 . 117 ARG HA H 4.399 . 1 1103 . 117 ARG CB C 31.416 . 1 1104 . 117 ARG HB3 H 1.728 . 2 1105 . 117 ARG HB2 H 1.878 . 2 1106 . 117 ARG CG C 26.983 . 1 1107 . 117 ARG HG2 H 1.606 . 2 1108 . 117 ARG CD C 43.480 . 1 1109 . 117 ARG HD2 H 3.198 . 2 1110 . 118 ASP N N 127.859 . 1 1111 . 118 ASP H H 8.013 . 1 1112 . 118 ASP CB C 42.423 . 1 stop_ save_