data_5902 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Resonance Assignments of the Hath-Domain of Hepatoma-derived Growth Factor ; _BMRB_accession_number 5902 _BMRB_flat_file_name bmr5902.str _Entry_type original _Submission_date 2003-08-13 _Accession_date 2003-08-14 _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 Sue Shih-Che . . 2 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 623 "13C chemical shifts" 455 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-24 update author 'Update the chemical shifts' 2004-03-18 update BMRB 'Citation Updated' 2004-03-07 original author 'Original Release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to Editor: Sequence specific 1H, 13C and 15N Resonance Assignments of the Hath-Domain of Human Hepatoma-Derived Growth Factor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15017145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sue Shih-Che . . 2 Chen Jeou-Yuan . . 3 Huang Tai-huang . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 95 _Page_last 96 _Year 2004 _Details . loop_ _Keyword HDGF hath-domain 'growth factor' PWWP stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Dietz F, Franken S, Yoshida K, Nakamura H, Kappler J, Gieselmann V. The family of hepatoma-derived growth factor proteins: characterization of a new member HRP-4 and classification of its subfamilies. Biochem J. 2002 Sep 1;366(Pt 2):491-500. ; _Citation_title 'The family of hepatoma-derived growth factor proteins: characterization of a new member HRP-4 and classification of its subfamilies.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12006088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dietz Frank . . 2 Franken Sebastian . . 3 Yoshida Kenya . . 4 Nakamura Hideji . . 5 Kappler Joachim . . 6 Gieselmann Volkmar . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 366 _Journal_issue 'Pt 2' _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 491 _Page_last 500 _Year 2002 _Details ; Hepatoma-derived growth factor (HDGF)-related proteins (HRPs) comprise a family of polypeptides named after HDGF, which was identified by its mitogenic activity towards fibroblasts. In the present study, we describe a hitherto unknown HRP, termed HRP-4. The cDNA of bovine HRP-4 (bHRP-4) predicts a polypeptide of 235 amino acids. Northern- and Western-blot analyses of various bovine tissues demonstrated that HRP-4 is only expressed in the testis. Recombinantly produced bHRP-4 and murine HDGF (mHDGF) histidine-tagged polypeptides display growth-factor activity for cultured primary human fibroblasts at an optimum concentration of 1 ng/ml in serum-free medium. The growth-factor activity declines with increasing concentrations to reach background levels at 1 microg/ml. The expression of the fusion proteins, bHRP-4-green fluorescent protein and mHDGF-green fluorescent protein, in HEK-293 cells demonstrates nuclear localization of the proteins. bHRP-4 and mHDGF bind to the glycosaminoglycans heparin and heparan sulphate, but not to chondroitin sulphate. Affinity constants determined for these interactions are between 6 and 42 nM. Comparison of the bHRP-4 amino acid sequence with HRP-1-3 and p52/75/lens epithelium-derived growth factor (LEDGF) shows that these proteins share a conserved N-terminal part of 91 amino acids but have C-termini of different lengths and charge. This demonstrates the modular structure of these proteins and allows its classification into three groups based on charge, size and sequence comparison. HRP-4, HRP-1 and HDGF are small acidic proteins, HRP-3 is a small basic protein, and HRP-2 and p52/75/LEDGF are larger basic proteins. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Kishima Y, Yamamoto H, Izumoto Y, Yoshida K, Enomoto H, Yamamoto M, Kuroda T, Ito H, Yoshizaki K, Nakamura H. Hepatoma-derived growth factor stimulates cell growth after translocation to the nucleus by nuclear localization signals. J Biol Chem. 2002 Mar 22;277(12):10315-22. Epub 2001 Dec 18. ; _Citation_title 'Hepatoma-derived growth factor stimulates cell growth after translocation to the nucleus by nuclear localization signals.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11751870 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kishima Yoshihiko . . 2 Yamamoto Hiroyasu . . 3 Izumoto Yoshitaka . . 4 Yoshida Kenya . . 5 Enomoto Hirayuki . . 6 Yamamoto Mitsunari . . 7 Kuroda Toshifumi . . 8 Ito Hiroaki . . 9 Yoshizaki Kazuyuki . . 10 Nakamura Hideji . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 277 _Journal_issue 12 _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 10315 _Page_last 10322 _Year 2002 _Details ; Hepatoma-derived growth factor (HDGF) is the original member of the HDGF family of proteins, which contains a well-conserved N-terminal amino acid sequence (homologous to the amino terminus of HDGF; hath) and nuclear localization signals (NLSs) in gene-specific regions other than the hath region. In addition to a bipartite NLS in a gene-specific region, an NLS-like sequence is also found in the hath region. In cells expressing green fluorescence protein (GFP)-HDGF, green fluorescence was observed in the nucleus, whereas it was detected in the cytoplasm of cells expressing GFP-HDGF with both NLSs mutated or deleted. GFP-hath protein (GFP-HATH) was distributed mainly in the nucleus, although some was present in the cytoplasm, whereas GFP-HDGF with a deleted hath region (HDGFnonHATH) was found only in the nucleus. Exogenously supplied GFP-HDGF was internalized and translocated to the nucleus. GFP-HATH was internalized, whereas GFP-HDGFnonHATH was not. Overexpression of HDGF stimulated DNA synthesis and cellular proliferation, although HDGF with both NLSs deleted did not. Overexpression of HDGFnonHATH caused a significant stimulation of DNA synthesis, whereas that of hath protein did not. HDGF containing the NLS sequence of p53 instead of the bipartite NLS did not stimulate DNA synthesis, and truncated forms without the C- or N-terminal side of NLS2 did not. These findings suggest that the gene-specific region, at least the bipartite NLS sequence and the N- and C-terminal neighboring portions, is essential for the mitogenic activity of HDGF after nuclear translocation. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; Slater LM, Allen MD, Bycroft M. Structural variation in PWWP domains. J Mol Biol. 2003 Jul 11;330(3):571-6. ; _Citation_title 'Structural variation in PWWP domains.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12842472 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slater 'Leanne M.' M. . 2 Allen 'Mark D.' D. . 3 Bycroft Mark . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 330 _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 571 _Page_last 576 _Year 2003 _Details ; The PWWP domain is a ubiquitous eukaryotic protein module characterised by a region of sequence similarity of approximately 80 amino acids containing a highly conserved PWWP motif. It is frequently found in proteins associated with chromatin. We have determined the structure of a PWWP domain from the S. pombe protein SPBC215.07c using NMR spectroscopy. The structure is composed of a five stranded beta barrel followed by two alpha helices. Comparison to the recently reported structure of a homologous domain from the mammalian DNA methyltransferase Dnmt3b reveals substantial differences both in the C-terminal helical region and in the PWWP motif. ; save_ save_ref_4 _Saveframe_category citation _Citation_full ; Everett AD, Stoops T, McNamara CA. Nuclear targeting is required for hepatoma-derived growth factor-stimulated mitogenesis in vascular smooth muscle cells. J Biol Chem. 2001 Oct 5;276(40):37564-8. Epub 2001 Jul 31. ; _Citation_title 'Nuclear targeting is required for hepatoma-derived growth factor-stimulated mitogenesis in vascular smooth muscle cells.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11481329 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Everett A.D. D. . 2 Stoops T. . . 3 McNamara C.A. A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 276 _Journal_issue 40 _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 37564 _Page_last 37568 _Year 2001 _Details ; We recently identified hepatoma-derived growth factor (HDGF) as a nuclear targeted vascular smooth muscle cell (VSM) mitogen that is expressed in developing vascular lesions. In the present study, VSM in culture express endogenous HDGF only in the nucleus and target a green fluorescent protein (GFP)-HDGF fusion to the nucleus. To define the features of the HDGF molecule that are essential for nuclear localization and mitogenic function, deletion and site-directed mutagenesis were performed. Deletion analysis identified the carboxyl-terminal half of HDGF to be responsible for nuclear targeting in VSM. Overexpression of tagged HDGF proteins with point mutations in the putative bipartite nuclear localization sequence in the carboxyl terminus demonstrated that single Lys --> Asn mutations randomized HDGF expression to both the nucleus and cytoplasm similar to the empty vector. Importantly, the Lys --> Asn mutation of all three lysines blocked nuclear entry. Point mutation of a p34(cdc2) kinase consensus motif within the nuclear localization sequence had no effect on nuclear targeting. Moreover, nuclear entry was essential for the HDGF mitogenic effect, as transfection with the triple Lys --> Asn mutant HA-HDGF significantly attenuated bromodeoxyuridine uptake when compared with transfection with wild type HA-HDGF. We conclude that HDGF contains a true bipartite nuclear localization sequence with all three lysines necessary for nuclear targeting. Nuclear targeting of HDGF is required for HDGF stimulation of DNA replication in VSM. ; save_ ################################## # Molecular system description # ################################## save_system_hath_domain _Saveframe_category molecular_system _Mol_system_name 'Hath domain of hepatoma-derived growth factor (hHDGF)' _Abbreviation_common 'hath domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hath domain' $hath_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'heparin-binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hath_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hath domain of hHDGF' _Name_variant 'hath domain' _Abbreviation_common HDGF _Molecular_mass 12772.5 _Mol_thiol_state 'all free' _Details ; The protein contains N-terminal 10 residue His-tag, MHHHHHHAMA. Hath domain also contains a PWWP domain (residue 12 to 68), which might play a role in protein-protein interaction. ; ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MHHHHHHAMAMSRSNRQKEY KCGDLVFAKMKGYPHWPARI DEMPEAAVKSTANKYQVFFF GTHETAFLGPKDLFPYEESK EKFGKPNKRKGFSEGLWEIE NNPTVKASGY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -10 MET 2 -9 HIS 3 -8 HIS 4 -7 HIS 5 -6 HIS 6 -5 HIS 7 -4 HIS 8 -3 ALA 9 -2 MET 10 -1 ALA 11 1 MET 12 2 SER 13 3 ARG 14 4 SER 15 5 ASN 16 6 ARG 17 7 GLN 18 8 LYS 19 9 GLU 20 10 TYR 21 11 LYS 22 12 CYS 23 13 GLY 24 14 ASP 25 15 LEU 26 16 VAL 27 17 PHE 28 18 ALA 29 19 LYS 30 20 MET 31 21 LYS 32 22 GLY 33 23 TYR 34 24 PRO 35 25 HIS 36 26 TRP 37 27 PRO 38 28 ALA 39 29 ARG 40 30 ILE 41 31 ASP 42 32 GLU 43 33 MET 44 34 PRO 45 35 GLU 46 36 ALA 47 37 ALA 48 38 VAL 49 39 LYS 50 40 SER 51 41 THR 52 42 ALA 53 43 ASN 54 44 LYS 55 45 TYR 56 46 GLN 57 47 VAL 58 48 PHE 59 49 PHE 60 50 PHE 61 51 GLY 62 52 THR 63 53 HIS 64 54 GLU 65 55 THR 66 56 ALA 67 57 PHE 68 58 LEU 69 59 GLY 70 60 PRO 71 61 LYS 72 62 ASP 73 63 LEU 74 64 PHE 75 65 PRO 76 66 TYR 77 67 GLU 78 68 GLU 79 69 SER 80 70 LYS 81 71 GLU 82 72 LYS 83 73 PHE 84 74 GLY 85 75 LYS 86 76 PRO 87 77 ASN 88 78 LYS 89 79 ARG 90 80 LYS 91 81 GLY 92 82 PHE 93 83 SER 94 84 GLU 95 85 GLY 96 86 LEU 97 87 TRP 98 88 GLU 99 89 ILE 100 90 GLU 101 91 ASN 102 92 ASN 103 93 PRO 104 94 THR 105 95 VAL 106 96 LYS 107 97 ALA 108 98 SER 109 99 GLY 110 100 TYR 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 PDB 1RI0 "Nmr Structure Of The N-Terminal Hath Domain Of Human Hdgf" 99.09 110 100.00 100.00 7.06e-75 PDB 2B8A "High Resolution Structure Of The Hdgf Pwwp Domain" 90.91 110 100.00 100.00 5.47e-68 PDB 2NLU "Domain-Swapped Dimer Of The Pwwp Module Of Human Hepatoma- Derived Growth Factor" 90.00 100 100.00 100.00 1.26e-66 DBJ BAA03903 "hepatoma-derived GF [Homo sapiens]" 90.91 240 100.00 100.00 5.29e-68 DBJ BAA09838 "hepatoma derived growth factor [Mus musculus domesticus]" 90.91 237 100.00 100.00 6.40e-68 DBJ BAB30979 "unnamed protein product [Mus musculus]" 90.91 237 100.00 100.00 4.93e-68 DBJ BAC26466 "unnamed protein product [Mus musculus]" 90.91 237 100.00 100.00 5.04e-68 DBJ BAC36126 "unnamed protein product [Mus musculus]" 90.91 237 100.00 100.00 5.50e-68 EMBL CAB40626 "hepatoma derived growth factor [Bos taurus]" 90.91 239 100.00 100.00 4.86e-68 EMBL CAH92417 "hypothetical protein [Pongo abelii]" 61.82 208 100.00 100.00 8.42e-41 GB AAF65469 "TDRM1 protein [Mus musculus]" 90.91 237 100.00 100.00 5.04e-68 GB AAH05713 "Hepatoma-derived growth factor [Mus musculus]" 90.91 237 100.00 100.00 5.04e-68 GB AAH18991 "HDGF protein [Homo sapiens]" 90.91 240 100.00 100.00 5.29e-68 GB AAH21654 "Hepatoma-derived growth factor [Mus musculus]" 90.91 237 100.00 100.00 5.04e-68 GB AAH70943 "Hepatoma-derived growth factor [Rattus norvegicus]" 90.91 237 100.00 100.00 8.68e-68 REF NP_001119522 "hepatoma-derived growth factor isoform b [Homo sapiens]" 67.27 256 97.30 97.30 8.82e-43 REF NP_001119523 "hepatoma-derived growth factor isoform c [Homo sapiens]" 66.36 233 98.63 98.63 2.49e-43 REF NP_004485 "hepatoma-derived growth factor isoform a [Homo sapiens]" 90.91 240 100.00 100.00 5.29e-68 REF NP_032257 "hepatoma-derived growth factor [Mus musculus]" 90.91 237 100.00 100.00 5.04e-68 REF NP_446159 "hepatoma-derived growth factor [Rattus norvegicus]" 90.91 237 100.00 100.00 8.68e-68 SP P51858 "RecName: Full=Hepatoma-derived growth factor; Short=HDGF; AltName: Full=High mobility group protein 1-like 2; Short=HMG-1L2 [Ho" 90.91 240 100.00 100.00 5.29e-68 SP P51859 "RecName: Full=Hepatoma-derived growth factor; Short=HDGF [Mus musculus]" 90.91 237 100.00 100.00 5.04e-68 SP Q8VHK7 "RecName: Full=Hepatoma-derived growth factor; Short=HDGF [Rattus norvegicus]" 90.91 237 100.00 100.00 8.68e-68 SP Q9XSK7 "RecName: Full=Hepatoma-derived growth factor; Short=HDGF [Bos taurus]" 90.91 239 100.00 100.00 4.86e-68 TPG DAA31759 "TPA: hepatoma-derived growth factor [Bos taurus]" 90.91 238 100.00 100.00 5.55e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Cell_line _Cell_type _Fraction _Gene_mnemonic $hath_domain Human 9606 Eukaryota Metazoa Homo sapiens liver 'hepatoma-derived cell' 'tumor cell' nucleus 'Huama Hepatoma-derived growth factor (hHDGF)' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $hath_domain 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET6H 'E. coli system was used for protein expression.' 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 $hath_domain 2.0 mM '[U-13C; U-15N]' Na2HPO4 100 mM . NaCl 150 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hath_domain 1.0 mM '[U-13C; U-15N]' Na2HPO4 100 mM . NaCl 150 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task 'NMR data processing' stop_ _Details . save_ save_Aurelia _Saveframe_category software _Name Aurelia _Version 2.8 loop_ _Task 'NMR data processing' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_H(CC)(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH _Sample_label . save_ save_CC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label . save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details 'NMR spectrometers were equipped with TXI quadruple probe.' save_ ####################### # Sample conditions # ####################### save_EX-condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 298 0.2 K 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $EX-condition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hath domain' _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 . 11 MET H H 8.428 0.02 1 2 . 11 MET HA H 4.466 0.02 1 3 . 11 MET HB2 H 2.040 0.02 2 4 . 11 MET HB3 H 2.107 0.02 2 5 . 11 MET HG2 H 2.557 0.02 2 6 . 11 MET HG3 H 2.626 0.02 2 7 . 11 MET C C 176.243 0.2 1 8 . 11 MET CA C 55.384 0.2 1 9 . 11 MET CB C 32.524 0.2 1 10 . 11 MET CG C 31.842 0.2 1 11 . 11 MET N N 119.359 0.2 1 12 . 12 SER H H 8.325 0.02 1 13 . 12 SER HA H 4.476 0.02 1 14 . 12 SER HB2 H 3.927 0.02 1 15 . 12 SER HB3 H 3.927 0.02 1 16 . 12 SER C C 174.561 0.2 1 17 . 12 SER CA C 58.336 0.2 1 18 . 12 SER CB C 63.706 0.2 1 19 . 12 SER N N 116.455 0.2 1 20 . 13 ARG H H 8.457 0.02 1 21 . 13 ARG HA H 4.398 0.02 1 22 . 13 ARG HB2 H 1.952 0.02 2 23 . 13 ARG HB3 H 1.826 0.02 2 24 . 13 ARG HG2 H 1.667 0.02 1 25 . 13 ARG HG3 H 1.667 0.02 1 26 . 13 ARG HD2 H 3.248 0.02 1 27 . 13 ARG HD3 H 3.248 0.02 1 28 . 13 ARG C C 176.373 0.2 1 29 . 13 ARG CA C 56.229 0.2 1 30 . 13 ARG CB C 30.621 0.2 1 31 . 13 ARG CG C 27 0.2 1 32 . 13 ARG CD C 43.197 0.2 1 33 . 13 ARG N N 122.387 0.2 1 34 . 14 SER H H 8.37 0.02 1 35 . 14 SER HA H 4.463 0.02 1 36 . 14 SER HB2 H 3.903 0.02 1 37 . 14 SER HB3 H 3.903 0.02 1 38 . 14 SER C C 174.272 0.2 1 39 . 14 SER CA C 58.473 0.2 1 40 . 14 SER CB C 63.600 0.2 1 41 . 14 SER N N 115.836 0.2 1 42 . 15 ASN H H 8.472 0.02 1 43 . 15 ASN HA H 4.743 0.02 1 44 . 15 ASN HB2 H 2.834 0.02 2 45 . 15 ASN HB3 H 2.881 0.02 2 46 . 15 ASN HD21 H 7.629 0.02 2 47 . 15 ASN HD22 H 6.936 0.02 2 48 . 15 ASN C C 174.966 0.2 1 49 . 15 ASN CA C 53.188 0.2 1 50 . 15 ASN CB C 38.655 0.2 1 51 . 15 ASN N N 120.113 0.2 1 52 . 15 ASN ND2 N 112.493 0.2 1 53 . 16 ARG H H 8.224 0.02 1 54 . 16 ARG HA H 4.319 0.02 1 55 . 16 ARG HB2 H 1.885 0.02 2 56 . 16 ARG HB3 H 1.793 0.02 2 57 . 16 ARG HG2 H 1.664 0.02 1 58 . 16 ARG HG3 H 1.664 0.02 1 59 . 16 ARG HD2 H 3.275 0.02 1 60 . 16 ARG HD3 H 3.275 0.02 1 61 . 16 ARG C C 175.96 0.2 1 62 . 16 ARG CA C 56.085 0.2 1 63 . 16 ARG CB C 30.516 0.2 1 64 . 16 ARG CG C 26.879 0.2 1 65 . 16 ARG CD C 43.197 0.2 1 66 . 16 ARG N N 120.157 0.2 1 67 . 17 GLN H H 8.383 0.02 1 68 . 17 GLN HA H 4.299 0.02 1 69 . 17 GLN HB2 H 2.016 0.02 2 70 . 17 GLN HB3 H 2.09 0.02 2 71 . 17 GLN HG2 H 2.349 0.02 1 72 . 17 GLN HG3 H 2.349 0.02 1 73 . 17 GLN HE21 H 7.536 0.02 2 74 . 17 GLN HE22 H 6.906 0.02 2 75 . 17 GLN C C 175.44 0.2 1 76 . 17 GLN CA C 55.78 0.2 1 77 . 17 GLN CB C 29.142 0.2 1 78 . 17 GLN CG C 33.6 0.2 1 79 . 17 GLN N N 120.991 0.2 1 80 . 17 GLN NE2 N 112.493 0.2 1 81 . 18 LYS H H 8.269 0.02 1 82 . 18 LYS HA H 4.189 0.02 1 83 . 18 LYS HB2 H 1.645 0.02 1 84 . 18 LYS HB3 H 1.645 0.02 1 85 . 18 LYS HG2 H 1.23 0.02 1 86 . 18 LYS HG3 H 1.23 0.02 1 87 . 18 LYS HD2 H 1.636 0.02 1 88 . 18 LYS HD3 H 1.636 0.02 1 89 . 18 LYS HE2 H 2.913 0.02 1 90 . 18 LYS HE3 H 2.913 0.02 1 91 . 18 LYS C C 175.394 0.2 1 92 . 18 LYS CA C 56.095 0.2 1 93 . 18 LYS CB C 32.841 0.2 1 94 . 18 LYS CG C 24.368 0.2 1 95 . 18 LYS CD C 28.851 0.2 1 96 . 18 LYS CE C 42.155 0.2 1 97 . 18 LYS N N 122.938 0.2 1 98 . 19 GLU H H 8.145 0.02 1 99 . 19 GLU HA H 4.358 0.02 1 100 . 19 GLU HB2 H 1.935 0.02 1 101 . 19 GLU HB3 H 1.935 0.02 1 102 . 19 GLU HG2 H 2.299 0.02 1 103 . 19 GLU HG3 H 2.299 0.02 1 104 . 19 GLU C C 175.151 0.2 1 105 . 19 GLU CA C 55.683 0.2 1 106 . 19 GLU CB C 30.727 0.2 1 107 . 19 GLU CG C 35.9 0.2 1 108 . 19 GLU N N 121.371 0.2 1 109 . 20 TYR H H 7.652 0.02 1 110 . 20 TYR HA H 4.595 0.02 1 111 . 20 TYR HB2 H 2.881 0.02 2 112 . 20 TYR HB3 H 2.092 0.02 2 113 . 20 TYR HD1 H 6.847 0.02 1 114 . 20 TYR HD2 H 6.847 0.02 1 115 . 20 TYR HE1 H 6.507 0.02 1 116 . 20 TYR HE2 H 6.507 0.02 1 117 . 20 TYR C C 174.042 0.2 1 118 . 20 TYR CA C 58.022 0.2 1 119 . 20 TYR CB C 41.086 0.2 1 120 . 20 TYR CD1 C 131.828 0.2 1 121 . 20 TYR CD2 C 131.828 0.2 1 122 . 20 TYR CE1 C 116.597 0.2 1 123 . 20 TYR CE2 C 116.597 0.2 1 124 . 20 TYR N N 119.811 0.2 1 125 . 21 LYS H H 8.87 0.02 1 126 . 21 LYS HA H 4.89 0.02 1 127 . 21 LYS HB2 H 1.734 0.02 2 128 . 21 LYS HB3 H 1.834 0.02 2 129 . 21 LYS HG2 H 1.374 0.02 1 130 . 21 LYS HG3 H 1.374 0.02 1 131 . 21 LYS HD2 H 1.558 0.02 1 132 . 21 LYS HD3 H 1.558 0.02 1 133 . 21 LYS HE2 H 3.073 0.02 1 134 . 21 LYS HE3 H 3.073 0.02 1 135 . 21 LYS C C 175.622 0.2 1 136 . 21 LYS CA C 53.776 0.2 1 137 . 21 LYS CB C 35.378 0.2 1 138 . 21 LYS CG C 24.225 0.2 1 139 . 21 LYS CD C 23.93 0.2 1 140 . 21 LYS CE C 42.155 0.2 1 141 . 21 LYS N N 119.191 0.2 1 142 . 22 CYS H H 8.387 0.02 1 143 . 22 CYS HA H 3.813 0.02 1 144 . 22 CYS HB2 H 2.801 0.02 2 145 . 22 CYS HB3 H 2.906 0.02 2 146 . 22 CYS C C 175.901 0.2 1 147 . 22 CYS CA C 61.759 0.2 1 148 . 22 CYS CB C 26.182 0.2 1 149 . 22 CYS N N 118.338 0.2 1 150 . 23 GLY H H 9.732 0.02 1 151 . 23 GLY HA2 H 3.491 0.02 2 152 . 23 GLY HA3 H 4.459 0.02 2 153 . 23 GLY C C 174.075 0.2 1 154 . 23 GLY CA C 44.562 0.2 1 155 . 23 GLY N N 115.587 0.2 1 156 . 24 ASP H H 8.107 0.02 1 157 . 24 ASP HA H 4.624 0.02 1 158 . 24 ASP HB2 H 2.997 0.02 2 159 . 24 ASP HB3 H 2.620 0.02 2 160 . 24 ASP C C 174.873 0.2 1 161 . 24 ASP CA C 55.57 0.2 1 162 . 24 ASP CB C 41.086 0.2 1 163 . 24 ASP N N 120.576 0.2 1 164 . 25 LEU H H 8.571 0.02 1 165 . 25 LEU HA H 5.138 0.02 1 166 . 25 LEU HB2 H 1.147 0.02 2 167 . 25 LEU HB3 H 1.964 0.02 2 168 . 25 LEU HG H 2.043 0.02 1 169 . 25 LEU HD1 H 0.867 0.02 2 170 . 25 LEU HD2 H 1.052 0.02 2 171 . 25 LEU C C 177.65 0.2 1 172 . 25 LEU CA C 53.559 0.2 1 173 . 25 LEU CB C 41.297 0.2 1 174 . 25 LEU CG C 26.161 0.2 1 175 . 25 LEU CD1 C 25.054 0.2 1 176 . 25 LEU CD2 C 21.647 0.2 1 177 . 25 LEU N N 119.573 0.2 1 178 . 26 VAL H H 9.038 0.02 1 179 . 26 VAL HA H 5.35 0.02 1 180 . 26 VAL HB H 2.211 0.02 1 181 . 26 VAL HG1 H 0.308 0.02 2 182 . 26 VAL HG2 H 0.479 0.02 2 183 . 26 VAL C C 175.456 0.2 1 184 . 26 VAL CA C 59.189 0.2 1 185 . 26 VAL CB C 36.646 0.2 1 186 . 26 VAL CG1 C 17.733 0.2 1 187 . 26 VAL CG2 C 22.754 0.2 1 188 . 26 VAL N N 117.065 0.2 1 189 . 27 PHE H H 9.511 0.02 1 190 . 27 PHE HA H 5.237 0.02 1 191 . 27 PHE HB2 H 2.686 0.02 2 192 . 27 PHE HB3 H 2.864 0.02 2 193 . 27 PHE C C 174.954 0.2 1 194 . 27 PHE CA C 58.556 0.2 1 195 . 27 PHE CB C 42.566 0.2 1 196 . 27 PHE N N 113.144 0.2 1 197 . 28 ALA H H 9.657 0.02 1 198 . 28 ALA HA H 5.564 0.02 1 199 . 28 ALA HB H 0.985 0.02 1 200 . 28 ALA C C 177.169 0.2 1 201 . 28 ALA CA C 49.66 0.2 1 202 . 28 ALA CB C 23.539 0.2 1 203 . 28 ALA N N 123.821 0.2 1 204 . 29 LYS H H 9.492 0.02 1 205 . 29 LYS HA H 4.652 0.02 1 206 . 29 LYS HB2 H 2.289 0.02 2 207 . 29 LYS HB3 H 1.068 0.02 2 208 . 29 LYS HG2 H 1.129 0.02 1 209 . 29 LYS HG3 H 1.129 0.02 1 210 . 29 LYS HD2 H 1.465 0.02 2 211 . 29 LYS HD3 H -0.007 0.02 2 212 . 29 LYS HE2 H 2.742 0.02 2 213 . 29 LYS HE3 H 3.044 0.02 2 214 . 29 LYS C C 172.547 0.2 1 215 . 29 LYS CA C 53.764 0.2 1 216 . 29 LYS CB C 34.744 0.2 1 217 . 29 LYS CG C 24.576 0.2 1 218 . 29 LYS CD C 27.741 0.2 1 219 . 29 LYS CE C 43.210 0.2 1 220 . 29 LYS N N 127.217 0.2 1 221 . 30 MET H H 8.704 0.02 1 222 . 30 MET HA H 4.693 0.02 1 223 . 30 MET HB2 H 1.751 0.02 2 224 . 30 MET HB3 H 1.916 0.02 2 225 . 30 MET HG2 H 2.21 0.02 2 226 . 30 MET HG3 H 2.295 0.02 2 227 . 30 MET C C 175.625 0.2 1 228 . 30 MET CA C 53.394 0.2 1 229 . 30 MET CB C 35.589 0.2 1 230 . 30 MET CG C 31.541 0.2 1 231 . 30 MET N N 125.113 0.2 1 232 . 31 LYS H H 8.611 0.02 1 233 . 31 LYS HA H 4.090 0.02 1 234 . 31 LYS HB2 H 1.79 0.02 2 235 . 31 LYS HB3 H 1.848 0.02 2 236 . 31 LYS HG2 H 1.423 0.02 1 237 . 31 LYS HG3 H 1.423 0.02 1 238 . 31 LYS HD2 H 1.547 0.02 1 239 . 31 LYS HD3 H 1.547 0.02 1 240 . 31 LYS HE2 H 2.919 0.02 1 241 . 31 LYS HE3 H 2.919 0.02 1 242 . 31 LYS C C 177.727 0.2 1 243 . 31 LYS CA C 58.383 0.2 1 244 . 31 LYS CB C 31.784 0.2 1 245 . 31 LYS CG C 24.694 0.2 1 246 . 31 LYS CD C 28.795 0.2 1 247 . 31 LYS CE C 41.988 0.2 1 248 . 31 LYS N N 123.537 0.2 1 249 . 32 GLY H H 9.053 0.02 1 250 . 32 GLY HA2 H 3.667 0.02 2 251 . 32 GLY HA3 H 4.120 0.02 2 252 . 32 GLY C C 173.601 0.2 1 253 . 32 GLY CA C 45.010 0.2 1 254 . 32 GLY N N 113.089 0.2 1 255 . 33 TYR H H 8.109 0.02 1 256 . 33 TYR HA H 4.935 0.02 1 257 . 33 TYR HB2 H 3.197 0.02 2 258 . 33 TYR HB3 H 2.917 0.02 2 259 . 33 TYR HD1 H 6.967 0.02 1 260 . 33 TYR HD2 H 6.967 0.02 1 261 . 33 TYR HE1 H 6.632 0.02 1 262 . 33 TYR HE2 H 6.632 0.02 1 263 . 33 TYR C C 172.697 0.2 1 264 . 33 TYR CA C 55.632 0.2 1 265 . 33 TYR CB C 40.663 0.2 1 266 . 33 TYR CD1 C 131.913 0.2 1 267 . 33 TYR CD2 C 131.913 0.2 1 268 . 33 TYR CE1 C 117.187 0.2 1 269 . 33 TYR CE2 C 117.187 0.2 1 270 . 33 TYR N N 119.527 0.2 1 271 . 34 PRO HA H 4.762 0.02 1 272 . 34 PRO HB2 H 1.988 0.02 2 273 . 34 PRO HB3 H 2.346 0.02 2 274 . 34 PRO HG2 H 2.187 0.02 1 275 . 34 PRO HG3 H 2.187 0.02 1 276 . 34 PRO HD2 H 3.92 0.02 2 277 . 34 PRO HD3 H 4.045 0.02 2 278 . 34 PRO C C 176.761 0.2 1 279 . 34 PRO CA C 61.882 0.2 1 280 . 34 PRO CB C 31.678 0.2 1 281 . 34 PRO CG C 26.879 0.2 1 282 . 34 PRO CD C 49.591 0.2 1 283 . 35 HIS H H 8.165 0.02 1 284 . 35 HIS HA H 3.931 0.02 1 285 . 35 HIS HB2 H 1.984 0.02 2 286 . 35 HIS HB3 H 2.397 0.02 2 287 . 35 HIS C C 175.832 0.2 1 288 . 35 HIS CA C 60.588 0.2 1 289 . 35 HIS CB C 29.987 0.2 1 290 . 35 HIS N N 118.609 0.2 1 291 . 36 TRP H H 9.21 0.02 1 292 . 36 TRP HA H 5.465 0.02 1 293 . 36 TRP HB2 H 3.924 0.02 2 294 . 36 TRP HB3 H 3.565 0.02 2 295 . 36 TRP HD1 H 8.418 0.02 1 296 . 36 TRP HE1 H 10.945 0.02 1 297 . 36 TRP HE3 H 8.144 0.02 1 298 . 36 TRP HZ2 H 7.434 0.02 1 299 . 36 TRP HZ3 H 7.088 0.02 1 300 . 36 TRP HH2 H 8.414 0.02 1 301 . 36 TRP C C 174.593 0.2 1 302 . 36 TRP CA C 55.784 0.2 1 303 . 36 TRP CB C 33.052 0.2 1 304 . 36 TRP CD1 C 128.342 0.2 1 305 . 36 TRP CE3 C 119.848 0.2 1 306 . 36 TRP CZ2 C 113.915 0.2 1 307 . 36 TRP CZ3 C 119.937 0.2 1 308 . 36 TRP CH2 C 129.286 0.2 1 309 . 36 TRP N N 126.600 0.2 1 310 . 36 TRP NE1 N 129.384 0.2 1 311 . 37 PRO HA H 4.07 0.02 1 312 . 37 PRO HB2 H 1.538 0.02 2 313 . 37 PRO HB3 H 1.875 0.02 2 314 . 37 PRO HG2 H 1.191 0.02 1 315 . 37 PRO HG3 H 1.191 0.02 1 316 . 37 PRO HD2 H 2.944 0.02 1 317 . 37 PRO HD3 H 2.944 0.02 1 318 . 37 PRO C C 175.046 0.2 1 319 . 37 PRO CA C 62.703 0.2 1 320 . 37 PRO CB C 32.101 0.2 1 321 . 37 PRO CG C 26.823 0.2 1 322 . 37 PRO CD C 42.038 0.2 1 323 . 38 ALA H H 9.519 0.02 1 324 . 38 ALA HA H 5.039 0.02 1 325 . 38 ALA HB H 0.767 0.02 1 326 . 38 ALA C C 174.274 0.2 1 327 . 38 ALA CA C 52.37 0.2 1 328 . 38 ALA CB C 23.328 0.2 1 329 . 38 ALA N N 129.757 0.2 1 330 . 39 ARG H H 8.845 0.02 1 331 . 39 ARG HA H 5.343 0.02 1 332 . 39 ARG HB2 H 1.56 0.02 2 333 . 39 ARG HB3 H 1.62 0.02 2 334 . 39 ARG HG2 H 1.361 0.02 1 335 . 39 ARG HG3 H 1.361 0.02 1 336 . 39 ARG C C 174.677 0.2 1 337 . 39 ARG CA C 53.348 0.2 1 338 . 39 ARG CB C 35.695 0.2 1 339 . 39 ARG CG C 26.868 0.2 1 340 . 39 ARG N N 118.896 0.2 1 341 . 40 ILE H H 8.595 0.02 1 342 . 40 ILE HA H 4.082 0.02 1 343 . 40 ILE HB H 2.29 0.02 1 344 . 40 ILE HG12 H 1.146 0.02 1 345 . 40 ILE HG13 H 1.146 0.02 1 346 . 40 ILE HG2 H 1.265 0.02 1 347 . 40 ILE HD1 H 0.814 0.02 1 348 . 40 ILE C C 174.996 0.2 1 349 . 40 ILE CA C 59.768 0.2 1 350 . 40 ILE CB C 35.299 0.2 1 351 . 40 ILE CG1 C 29.030 0.2 1 352 . 40 ILE CG2 C 26.34 0.2 1 353 . 40 ILE CD1 C 18.4 0.2 1 354 . 40 ILE N N 123.258 0.2 1 355 . 41 ASP H H 9.054 0.02 1 356 . 41 ASP HA H 5.245 0.02 1 357 . 41 ASP HB2 H 2.200 0.02 2 358 . 41 ASP HB3 H 2.614 0.02 2 359 . 41 ASP C C 176.207 0.2 1 360 . 41 ASP CA C 54.08 0.2 1 361 . 41 ASP CB C 42.988 0.2 1 362 . 41 ASP N N 131.281 0.2 1 363 . 42 GLU H H 7.956 0.02 1 364 . 42 GLU HA H 4.618 0.02 1 365 . 42 GLU HB2 H 1.974 0.02 1 366 . 42 GLU HB3 H 1.974 0.02 1 367 . 42 GLU HG2 H 2.369 0.02 1 368 . 42 GLU HG3 H 2.369 0.02 1 369 . 42 GLU C C 175.255 0.2 1 370 . 42 GLU CA C 56.009 0.2 1 371 . 42 GLU CB C 32.418 0.2 1 372 . 42 GLU CG C 35.486 0.2 1 373 . 42 GLU N N 116.457 0.2 1 374 . 43 MET H H 8.821 0.02 1 375 . 43 MET HA H 4.841 0.02 1 376 . 43 MET HB2 H 2.621 0.02 2 377 . 43 MET HB3 H 2.744 0.02 2 378 . 43 MET HG2 H 1.938 0.02 2 379 . 43 MET HG3 H 2.153 0.02 2 380 . 43 MET C C 174.084 0.2 1 381 . 43 MET CA C 52.878 0.2 1 382 . 43 MET CB C 31.89 0.2 1 383 . 43 MET CG C 32.311 0.2 1 384 . 43 MET N N 122.243 0.2 1 385 . 44 PRO HA H 4.457 0.02 1 386 . 44 PRO HB2 H 1.787 0.02 2 387 . 44 PRO HB3 H 2.153 0.02 2 388 . 44 PRO HG2 H 1.392 0.02 2 389 . 44 PRO HG3 H 1.845 0.02 2 390 . 44 PRO HD2 H 3.25 0.02 2 391 . 44 PRO HD3 H 3.456 0.02 2 392 . 44 PRO C C 176.758 0.2 1 393 . 44 PRO CA C 62.895 0.2 1 394 . 44 PRO CB C 32.101 0.2 1 395 . 44 PRO CG C 27.237 0.2 1 396 . 44 PRO CD C 50.593 0.2 1 397 . 45 GLU H H 8.584 0.02 1 398 . 45 GLU HA H 4.225 0.02 1 399 . 45 GLU HB2 H 1.999 0.02 1 400 . 45 GLU HB3 H 1.999 0.02 1 401 . 45 GLU HG2 H 2.296 0.02 1 402 . 45 GLU HG3 H 2.296 0.02 1 403 . 45 GLU C C 176.273 0.2 1 404 . 45 GLU CA C 56.732 0.2 1 405 . 45 GLU CB C 29.881 0.2 1 406 . 45 GLU CG C 36.204 0.2 1 407 . 45 GLU N N 121.769 0.2 1 408 . 46 ALA H H 8.324 0.02 1 409 . 46 ALA HA H 4.228 0.02 1 410 . 46 ALA HB H 1.41 0.02 1 411 . 46 ALA C C 177.568 0.2 1 412 . 46 ALA CA C 52.881 0.2 1 413 . 46 ALA CB C 18.994 0.2 1 414 . 46 ALA N N 123.879 0.2 1 415 . 47 ALA H H 8.136 0.02 1 416 . 47 ALA HA H 4.248 0.02 1 417 . 47 ALA HB H 1.41 0.02 1 418 . 47 ALA C C 177.65 0.2 1 419 . 47 ALA CA C 52.830 0.2 1 420 . 47 ALA CB C 19.206 0.2 1 421 . 47 ALA N N 120.239 0.2 1 422 . 48 VAL H H 7.727 0.02 1 423 . 48 VAL HA H 4.090 0.02 1 424 . 48 VAL HB H 2.12 0.02 1 425 . 48 VAL HG1 H 0.932 0.02 1 426 . 48 VAL C C 176.226 0.2 1 427 . 48 VAL CA C 62.4 0.2 1 428 . 48 VAL CB C 32.207 0.2 1 429 . 48 VAL CG1 C 20.87 0.2 1 430 . 48 VAL N N 116.981 0.2 1 431 . 49 LYS H H 8.263 0.02 1 432 . 49 LYS HA H 4.253 0.02 1 433 . 49 LYS HB2 H 1.871 0.02 2 434 . 49 LYS HB3 H 1.824 0.02 2 435 . 49 LYS HG2 H 1.472 0.02 2 436 . 49 LYS HG3 H 1.425 0.02 2 437 . 49 LYS HD2 H 1.68 0.02 1 438 . 49 LYS HD3 H 1.68 0.02 1 439 . 49 LYS HE2 H 2.999 0.02 2 440 . 49 LYS HE3 H 3.041 0.02 2 441 . 49 LYS C C 177.016 0.2 1 442 . 49 LYS CA C 57.184 0.2 1 443 . 49 LYS CB C 32.418 0.2 1 444 . 49 LYS CG C 24.8 0.2 1 445 . 49 LYS CD C 29.1 0.2 1 446 . 49 LYS CE C 42.155 0.2 1 447 . 49 LYS N N 122.301 0.2 1 448 . 50 SER H H 8.19 0.02 1 449 . 50 SER HA H 4.445 0.02 1 450 . 50 SER HB2 H 3.913 0.02 1 451 . 50 SER HB3 H 3.913 0.02 1 452 . 50 SER C C 175.025 0.2 1 453 . 50 SER CA C 58.891 0.2 1 454 . 50 SER CB C 63.283 0.2 1 455 . 50 SER N N 114.172 0.2 1 456 . 51 THR H H 7.876 0.02 1 457 . 51 THR HA H 4.288 0.02 1 458 . 51 THR HB H 4.258 0.02 1 459 . 51 THR HG2 H 1.020 0.02 1 460 . 51 THR C C 173.925 0.2 1 461 . 51 THR CA C 61.675 0.2 1 462 . 51 THR CB C 68.779 0.2 1 463 . 51 THR CG2 C 21.319 0.2 1 464 . 51 THR N N 113.047 0.2 1 465 . 52 ALA H H 7.939 0.02 1 466 . 52 ALA HA H 4.297 0.02 1 467 . 52 ALA HB H 1.36 0.02 1 468 . 52 ALA C C 177.023 0.2 1 469 . 52 ALA CA C 52.636 0.2 1 470 . 52 ALA CB C 18.994 0.2 1 471 . 52 ALA N N 124.197 0.2 1 472 . 53 ASN H H 8.38 0.02 1 473 . 53 ASN HA H 4.514 0.02 1 474 . 53 ASN HB2 H 2.837 0.02 1 475 . 53 ASN HB3 H 2.837 0.02 1 476 . 53 ASN HD21 H 6.969 0.02 2 477 . 53 ASN HD22 H 7.562 0.02 2 478 . 53 ASN C C 173.914 0.2 1 479 . 53 ASN CA C 53.081 0.2 1 480 . 53 ASN CB C 38.232 0.2 1 481 . 53 ASN N N 116.156 0.2 1 482 . 53 ASN ND2 N 111.863 0.2 1 483 . 54 LYS H H 7.688 0.02 1 484 . 54 LYS HA H 4.535 0.02 1 485 . 54 LYS HB2 H 1.647 0.02 1 486 . 54 LYS HB3 H 1.647 0.02 1 487 . 54 LYS HG2 H 1.2 0.02 2 488 . 54 LYS HG3 H 1.43 0.02 2 489 . 54 LYS HD2 H 1.55 0.02 1 490 . 54 LYS HD3 H 1.55 0.02 1 491 . 54 LYS HE2 H 2.93 0.02 1 492 . 54 LYS HE3 H 2.93 0.02 1 493 . 54 LYS C C 174.76 0.2 1 494 . 54 LYS CA C 55.142 0.2 1 495 . 54 LYS CB C 35.589 0.2 1 496 . 54 LYS CG C 25.265 0.2 1 497 . 54 LYS CD C 29.4 0.2 1 498 . 54 LYS CE C 42.155 0.2 1 499 . 54 LYS N N 117.086 0.2 1 500 . 55 TYR H H 8.934 0.02 1 501 . 55 TYR HA H 4.467 0.02 1 502 . 55 TYR HB2 H 2.845 0.02 2 503 . 55 TYR HB3 H 2.674 0.02 2 504 . 55 TYR HD1 H 7.194 0.02 1 505 . 55 TYR HD2 H 7.194 0.02 1 506 . 55 TYR HE1 H 6.926 0.02 1 507 . 55 TYR HE2 H 6.926 0.02 1 508 . 55 TYR C C 174.862 0.2 1 509 . 55 TYR CA C 57.393 0.2 1 510 . 55 TYR CB C 39.817 0.2 1 511 . 55 TYR CD1 C 132.872 0.2 1 512 . 55 TYR CD2 C 132.872 0.2 1 513 . 55 TYR CE1 C 117.386 0.2 1 514 . 55 TYR CE2 C 117.386 0.2 1 515 . 55 TYR N N 119.243 0.2 1 516 . 56 GLN H H 8.623 0.02 1 517 . 56 GLN HA H 4.196 0.02 1 518 . 56 GLN HB2 H 1.896 0.02 1 519 . 56 GLN HB3 H 1.896 0.02 1 520 . 56 GLN HG2 H 1.541 0.02 2 521 . 56 GLN HG3 H 1.814 0.02 2 522 . 56 GLN HE21 H 7.614 0.02 2 523 . 56 GLN HE22 H 6.681 0.02 2 524 . 56 GLN C C 174.247 0.2 1 525 . 56 GLN CA C 55.949 0.2 1 526 . 56 GLN CB C 29.776 0.2 1 527 . 56 GLN CG C 34.231 0.2 1 528 . 56 GLN N N 122.009 0.2 1 529 . 56 GLN NE2 N 111.517 0.2 1 530 . 57 VAL H H 9.095 0.02 1 531 . 57 VAL HA H 4.571 0.02 1 532 . 57 VAL HB H 1.694 0.02 1 533 . 57 VAL HG1 H 0.66 0.02 2 534 . 57 VAL HG2 H 0.211 0.02 2 535 . 57 VAL C C 172.548 0.2 1 536 . 57 VAL CA C 60.901 0.2 1 537 . 57 VAL CB C 33.475 0.2 1 538 . 57 VAL CG1 C 22.35 0.2 2 539 . 57 VAL CG2 C 22.936 0.2 2 540 . 57 VAL N N 128.146 0.2 1 541 . 58 PHE H H 9.075 0.02 1 542 . 58 PHE HA H 4.732 0.02 1 543 . 58 PHE HB2 H 2.959 0.02 2 544 . 58 PHE HB3 H 2.427 0.02 2 545 . 58 PHE HD1 H 6.366 0.02 1 546 . 58 PHE HD2 H 6.366 0.02 1 547 . 58 PHE HE1 H 6.856 0.02 1 548 . 58 PHE HE2 H 6.856 0.02 1 549 . 58 PHE HZ H 6.437 0.02 1 550 . 58 PHE C C 173.684 0.2 1 551 . 58 PHE CA C 55.789 0.2 1 552 . 58 PHE CB C 41.297 0.2 1 553 . 58 PHE CD1 C 131.226 0.2 1 554 . 58 PHE CD2 C 131.226 0.2 1 555 . 58 PHE CE1 C 129.277 0.2 1 556 . 58 PHE CE2 C 129.277 0.2 1 557 . 58 PHE CZ C 126.446 0.2 1 558 . 58 PHE N N 126.952 0.2 1 559 . 59 PHE H H 8.712 0.02 1 560 . 59 PHE HA H 4.307 0.02 1 561 . 59 PHE HB2 H 2.474 0.02 1 562 . 59 PHE HB3 H 2.474 0.02 1 563 . 59 PHE HD1 H 6.840 0.02 1 564 . 59 PHE HD2 H 6.840 0.02 1 565 . 59 PHE HE1 H 6.859 0.02 1 566 . 59 PHE HE2 H 6.859 0.02 1 567 . 59 PHE HZ H 6.742 0.02 1 568 . 59 PHE C C 175.451 0.2 1 569 . 59 PHE CA C 57.024 0.2 1 570 . 59 PHE CB C 38.549 0.2 1 571 . 59 PHE CD1 C 129.7 0.2 1 572 . 59 PHE CD2 C 129.7 0.2 1 573 . 59 PHE CE1 C 129.7 0.2 1 574 . 59 PHE CE2 C 129.7 0.2 1 575 . 59 PHE CZ C 127.4 0.2 1 576 . 59 PHE N N 125.687 0.2 1 577 . 60 PHE H H 8.597 0.02 1 578 . 60 PHE HA H 4.434 0.02 1 579 . 60 PHE HB2 H 2.565 0.02 1 580 . 60 PHE HB3 H 2.565 0.02 1 581 . 60 PHE C C 177.327 0.2 1 582 . 60 PHE CA C 60.083 0.2 1 583 . 60 PHE CB C 39.817 0.2 1 584 . 60 PHE N N 121.684 0.2 1 585 . 61 GLY H H 10.347 0.02 1 586 . 61 GLY HA2 H 3.071 0.02 2 587 . 61 GLY HA3 H 5.167 0.02 2 588 . 61 GLY C C 175.344 0.2 1 589 . 61 GLY CA C 46.635 0.2 1 590 . 61 GLY N N 113.399 0.2 1 591 . 62 THR H H 7.966 0.02 1 592 . 62 THR HA H 4.011 0.02 1 593 . 62 THR HB H 4.035 0.02 1 594 . 62 THR HG2 H 1.208 0.02 1 595 . 62 THR C C 175.838 0.2 1 596 . 62 THR CA C 61.97 0.2 1 597 . 62 THR CB C 67.934 0.2 1 598 . 62 THR CG2 C 23.292 0.2 1 599 . 62 THR N N 111.54 0.2 1 600 . 63 HIS H H 7.838 0.02 1 601 . 63 HIS HA H 3.722 0.02 1 602 . 63 HIS HB2 H 3.33 0.02 2 603 . 63 HIS HB3 H 3.704 0.02 2 604 . 63 HIS C C 173.583 0.2 1 605 . 63 HIS CA C 54.417 0.2 1 606 . 63 HIS CB C 25.653 0.2 1 607 . 63 HIS N N 113.977 0.2 1 608 . 64 GLU H H 6.786 0.02 1 609 . 64 GLU HA H 4.382 0.02 1 610 . 64 GLU HB2 H 1.402 0.02 2 611 . 64 GLU HB3 H 1.785 0.02 2 612 . 64 GLU HG2 H 1.990 0.02 1 613 . 64 GLU HG3 H 1.990 0.02 1 614 . 64 GLU C C 174.104 0.2 1 615 . 64 GLU CA C 55.178 0.2 1 616 . 64 GLU CB C 31.361 0.2 1 617 . 64 GLU CG C 36.204 0.2 1 618 . 64 GLU N N 117.669 0.2 1 619 . 65 THR H H 8.222 0.02 1 620 . 65 THR HA H 5.633 0.02 1 621 . 65 THR HB H 3.844 0.02 1 622 . 65 THR HG2 H 1.035 0.02 1 623 . 65 THR C C 173.987 0.2 1 624 . 65 THR CA C 60.601 0.2 1 625 . 65 THR CB C 71.739 0.2 1 626 . 65 THR CG2 C 21.857 0.2 1 627 . 65 THR N N 112.457 0.2 1 628 . 66 ALA H H 8.979 0.02 1 629 . 66 ALA HA H 4.524 0.02 1 630 . 66 ALA HB H 1.290 0.02 1 631 . 66 ALA C C 174.208 0.2 1 632 . 66 ALA CA C 50.793 0.2 1 633 . 66 ALA CB C 23.222 0.2 1 634 . 66 ALA N N 125.094 0.2 1 635 . 67 PHE H H 8.518 0.02 1 636 . 67 PHE HA H 5.771 0.02 1 637 . 67 PHE HB2 H 2.696 0.02 2 638 . 67 PHE HB3 H 2.941 0.02 2 639 . 67 PHE HD1 H 7.116 0.02 1 640 . 67 PHE HD2 H 7.116 0.02 1 641 . 67 PHE HE1 H 7.361 0.02 1 642 . 67 PHE HE2 H 7.361 0.02 1 643 . 67 PHE HZ H 7.253 0.02 1 644 . 67 PHE C C 175.752 0.2 1 645 . 67 PHE CA C 56.574 0.2 1 646 . 67 PHE CB C 39.817 0.2 1 647 . 67 PHE CD1 C 130.747 0.2 1 648 . 67 PHE CD2 C 130.747 0.2 1 649 . 67 PHE CE1 C 130.768 0.2 1 650 . 67 PHE CE2 C 130.768 0.2 1 651 . 67 PHE CZ C 128.383 0.2 1 652 . 67 PHE N N 118.294 0.2 1 653 . 68 LEU H H 8.807 0.02 1 654 . 68 LEU HA H 5 0.02 1 655 . 68 LEU HB2 H 1.499 0.02 2 656 . 68 LEU HB3 H 1.894 0.02 2 657 . 68 LEU HG H 1.610 0.02 1 658 . 68 LEU HD1 H 1.117 0.02 2 659 . 68 LEU HD2 H 0.896 0.02 2 660 . 68 LEU C C 175.72 0.2 1 661 . 68 LEU CA C 53.655 0.2 1 662 . 68 LEU CB C 47.534 0.2 1 663 . 68 LEU CG C 27.417 0.2 1 664 . 68 LEU CD1 C 24.486 0.2 2 665 . 68 LEU CD2 C 26.819 0.2 2 666 . 68 LEU N N 123.233 0.2 1 667 . 69 GLY H H 9.47 0.02 1 668 . 69 GLY HA2 H 4.082 0.02 2 669 . 69 GLY HA3 H 4.956 0.02 2 670 . 69 GLY C C 172.507 0.2 1 671 . 69 GLY CA C 43.728 0.2 1 672 . 69 GLY N N 108.444 0.2 1 673 . 70 PRO HA H 4.201 0.02 1 674 . 70 PRO HB2 H 2.275 0.02 2 675 . 70 PRO HB3 H 2.605 0.02 2 676 . 70 PRO HG2 H 2.29 0.02 2 677 . 70 PRO HG3 H 2.407 0.02 2 678 . 70 PRO HD2 H 3.799 0.02 2 679 . 70 PRO HD3 H 4.093 0.02 2 680 . 70 PRO C C 178.182 0.2 1 681 . 70 PRO CA C 65.062 0.2 1 682 . 70 PRO CB C 31.89 0.2 1 683 . 70 PRO CG C 27.775 0.2 1 684 . 70 PRO CD C 50.007 0.2 1 685 . 71 LYS H H 8.613 0.02 1 686 . 71 LYS HA H 4.149 0.02 1 687 . 71 LYS HB2 H 1.875 0.02 1 688 . 71 LYS HB3 H 1.875 0.02 1 689 . 71 LYS HG2 H 1.379 0.02 1 690 . 71 LYS HG3 H 1.379 0.02 1 691 . 71 LYS HD2 H 1.462 0.02 1 692 . 71 LYS HD3 H 1.462 0.02 1 693 . 71 LYS C C 176.479 0.2 1 694 . 71 LYS CA C 58.277 0.2 1 695 . 71 LYS CB C 31.256 0.2 1 696 . 71 LYS CG C 19.155 0.2 1 697 . 71 LYS CD C 24.597 0.2 1 698 . 71 LYS N N 116.758 0.2 1 699 . 72 ASP H H 7.74 0.02 1 700 . 72 ASP HA H 5.063 0.02 1 701 . 72 ASP HB2 H 2.632 0.02 2 702 . 72 ASP HB3 H 3.803 0.02 2 703 . 72 ASP C C 173.027 0.2 1 704 . 72 ASP CA C 54.262 0.2 1 705 . 72 ASP CB C 43.517 0.2 1 706 . 72 ASP N N 118.043 0.2 1 707 . 73 LEU H H 6.983 0.02 1 708 . 73 LEU HA H 5.154 0.02 1 709 . 73 LEU HB2 H 1.442 0.02 2 710 . 73 LEU HB3 H 0.553 0.02 2 711 . 73 LEU HG H 1.578 0.02 1 712 . 73 LEU HD1 H 0.557 0.02 2 713 . 73 LEU HD2 H 0.038 0.02 2 714 . 73 LEU C C 175.048 0.2 1 715 . 73 LEU CA C 53.376 0.2 1 716 . 73 LEU CB C 45.737 0.2 1 717 . 73 LEU CG C 25.397 0.2 1 718 . 73 LEU CD1 C 24.225 0.2 2 719 . 73 LEU CD2 C 25.983 0.2 2 720 . 73 LEU N N 117.738 0.2 1 721 . 74 PHE H H 8.717 0.02 1 722 . 74 PHE HA H 5.089 0.02 1 723 . 74 PHE HB2 H 3.039 0.02 2 724 . 74 PHE HB3 H 3.471 0.02 2 725 . 74 PHE HD1 H 7.429 0.02 1 726 . 74 PHE HD2 H 7.429 0.02 1 727 . 74 PHE HE1 H 7.409 0.02 1 728 . 74 PHE HE2 H 7.409 0.02 1 729 . 74 PHE HZ H 7.554 0.02 1 730 . 74 PHE C C 173.409 0.2 1 731 . 74 PHE CA C 54.693 0.2 1 732 . 74 PHE CB C 41.614 0.2 1 733 . 74 PHE CD1 C 131.195 0.2 1 734 . 74 PHE CD2 C 131.195 0.2 1 735 . 74 PHE CE1 C 130.865 0.2 1 736 . 74 PHE CE2 C 130.865 0.2 1 737 . 74 PHE CZ C 129.055 0.2 1 738 . 74 PHE N N 118.332 0.2 1 739 . 75 PRO HA H 4.708 0.02 1 740 . 75 PRO HB2 H 2.310 0.02 2 741 . 75 PRO HB3 H 2.666 0.02 2 742 . 75 PRO HG2 H 2.293 0.02 1 743 . 75 PRO HG3 H 2.293 0.02 1 744 . 75 PRO HD2 H 3.887 0.02 2 745 . 75 PRO HD3 H 4.277 0.02 2 746 . 75 PRO C C 178.565 0.2 1 747 . 75 PRO CA C 64.216 0.2 1 748 . 75 PRO CB C 32.524 0.2 1 749 . 75 PRO CG C 28.327 0.2 1 750 . 75 PRO CD C 50.476 0.2 1 751 . 76 TYR H H 8.528 0.02 1 752 . 76 TYR HA H 4.313 0.02 1 753 . 76 TYR HB2 H 2.691 0.02 2 754 . 76 TYR HB3 H 2.764 0.02 2 755 . 76 TYR HD1 H 6.648 0.02 1 756 . 76 TYR HD2 H 6.648 0.02 1 757 . 76 TYR HE1 H 6.542 0.02 1 758 . 76 TYR HE2 H 6.542 0.02 1 759 . 76 TYR C C 176.432 0.2 1 760 . 76 TYR CA C 62.321 0.2 1 761 . 76 TYR CB C 39.183 0.2 1 762 . 76 TYR CD1 C 132.961 0.2 1 763 . 76 TYR CD2 C 132.961 0.2 1 764 . 76 TYR CE1 C 116.584 0.2 1 765 . 76 TYR CE2 C 116.584 0.2 1 766 . 76 TYR N N 126.012 0.2 1 767 . 77 GLU H H 9.239 0.02 1 768 . 77 GLU HA H 3.554 0.02 1 769 . 77 GLU HB2 H 2.092 0.02 1 770 . 77 GLU HB3 H 2.092 0.02 1 771 . 77 GLU HG2 H 2.439 0.02 1 772 . 77 GLU HG3 H 2.439 0.02 1 773 . 77 GLU C C 179.322 0.2 1 774 . 77 GLU CA C 60.191 0.2 1 775 . 77 GLU CB C 28.296 0.2 1 776 . 77 GLU CG C 35.845 0.2 1 777 . 77 GLU N N 117.677 0.2 1 778 . 78 GLU H H 8.152 0.02 1 779 . 78 GLU HA H 4.260 0.02 1 780 . 78 GLU HB2 H 2.112 0.02 1 781 . 78 GLU HB3 H 2.112 0.02 1 782 . 78 GLU HG2 H 2.442 0.02 2 783 . 78 GLU HG3 H 2.330 0.02 2 784 . 78 GLU C C 177.394 0.2 1 785 . 78 GLU CA C 57.879 0.2 1 786 . 78 GLU CB C 30.093 0.2 1 787 . 78 GLU CG C 36.741 0.2 1 788 . 78 GLU N N 114.295 0.2 1 789 . 79 SER H H 7.547 0.02 1 790 . 79 SER HA H 4.59 0.02 1 791 . 79 SER HB2 H 3.910 0.02 1 792 . 79 SER HB3 H 3.910 0.02 1 793 . 79 SER C C 174.491 0.2 1 794 . 79 SER CA C 58.289 0.2 1 795 . 79 SER CB C 64.34 0.2 1 796 . 79 SER N N 110.918 0.2 1 797 . 80 LYS H H 7.651 0.02 1 798 . 80 LYS HA H 3.84 0.02 1 799 . 80 LYS HB2 H 1.527 0.02 2 800 . 80 LYS HB3 H 1.69 0.02 2 801 . 80 LYS HG2 H 1.208 0.02 2 802 . 80 LYS HG3 H 1.339 0.02 2 803 . 80 LYS HD2 H 1.47 0.02 1 804 . 80 LYS HD3 H 1.47 0.02 1 805 . 80 LYS HE2 H 2.892 0.02 1 806 . 80 LYS HE3 H 2.892 0.02 1 807 . 80 LYS C C 177.88 0.2 1 808 . 80 LYS CA C 60.356 0.2 1 809 . 80 LYS CB C 31.15 0.2 1 810 . 80 LYS CG C 23.9 0.2 1 811 . 80 LYS CD C 29.264 0.2 1 812 . 80 LYS CE C 42.038 0.2 1 813 . 80 LYS N N 122.971 0.2 1 814 . 81 GLU H H 8.464 0.02 1 815 . 81 GLU HA H 4.001 0.02 1 816 . 81 GLU HB2 H 1.901 0.02 1 817 . 81 GLU HB3 H 1.901 0.02 1 818 . 81 GLU HG2 H 2.204 0.02 2 819 . 81 GLU HG3 H 2.172 0.02 2 820 . 81 GLU C C 176.81 0.2 1 821 . 81 GLU CA C 58.657 0.2 1 822 . 81 GLU CB C 28.507 0.2 1 823 . 81 GLU CG C 36.204 0.2 1 824 . 81 GLU N N 119.502 0.2 1 825 . 82 LYS H H 7.118 0.02 1 826 . 82 LYS HA H 3.915 0.02 1 827 . 82 LYS HB2 H 1.004 0.02 2 828 . 82 LYS HB3 H 0.789 0.02 2 829 . 82 LYS HG2 H 0.624 0.02 2 830 . 82 LYS HG3 H 0.771 0.02 2 831 . 82 LYS HD2 H 1.137 0.02 1 832 . 82 LYS HD3 H 1.137 0.02 1 833 . 82 LYS HE2 H 2.592 0.02 2 834 . 82 LYS HE3 H 2.664 0.02 2 835 . 82 LYS C C 177.954 0.2 1 836 . 82 LYS CA C 57.688 0.2 1 837 . 82 LYS CB C 32.418 0.2 1 838 . 82 LYS CG C 24.1 0.2 1 839 . 82 LYS CD C 29.151 0.2 1 840 . 82 LYS CE C 41.61 0.2 1 841 . 82 LYS N N 116.097 0.2 1 842 . 83 PHE H H 7.23 0.02 1 843 . 83 PHE HA H 4.831 0.02 1 844 . 83 PHE HB2 H 2.44 0.02 2 845 . 83 PHE HB3 H 0.655 0.02 2 846 . 83 PHE HD1 H 6.448 0.02 1 847 . 83 PHE HD2 H 6.448 0.02 1 848 . 83 PHE HE1 H 6.385 0.02 1 849 . 83 PHE HE2 H 6.385 0.02 1 850 . 83 PHE HZ H 6.184 0.02 1 851 . 83 PHE C C 176.612 0.2 1 852 . 83 PHE CA C 54.861 0.2 1 853 . 83 PHE CB C 37.703 0.2 1 854 . 83 PHE CD1 C 128.553 0.2 1 855 . 83 PHE CD2 C 128.553 0.2 1 856 . 83 PHE CE1 C 128.705 0.2 1 857 . 83 PHE CE2 C 128.705 0.2 1 858 . 83 PHE CZ C 127.531 0.2 1 859 . 83 PHE N N 112.747 0.2 1 860 . 84 GLY H H 8.118 0.02 1 861 . 84 GLY HA2 H 3.866 0.02 2 862 . 84 GLY HA3 H 4.476 0.02 2 863 . 84 GLY C C 173.254 0.2 1 864 . 84 GLY CA C 45.884 0.2 1 865 . 84 GLY N N 109.334 0.2 1 866 . 85 LYS H H 7.228 0.02 1 867 . 85 LYS HA H 4.644 0.02 1 868 . 85 LYS HB2 H 1.736 0.02 2 869 . 85 LYS HB3 H 1.842 0.02 2 870 . 85 LYS HG2 H 1.441 0.02 2 871 . 85 LYS HG3 H 1.386 0.02 2 872 . 85 LYS HD2 H 1.884 0.02 2 873 . 85 LYS HD3 H 1.720 0.02 2 874 . 85 LYS HE2 H 3.040 0.02 1 875 . 85 LYS HE3 H 3.040 0.02 1 876 . 85 LYS C C 173.399 0.2 1 877 . 85 LYS CA C 53.591 0.2 1 878 . 85 LYS CB C 31.995 0.2 1 879 . 85 LYS CG C 24.811 0.2 1 880 . 85 LYS CD C 29.572 0.2 1 881 . 85 LYS CE C 42.155 0.2 1 882 . 85 LYS N N 120.149 0.2 1 883 . 86 PRO HA H 4.371 0.02 1 884 . 86 PRO HB2 H 1.869 0.02 2 885 . 86 PRO HB3 H 2.385 0.02 2 886 . 86 PRO HG2 H 2.053 0.02 2 887 . 86 PRO HG3 H 2.051 0.02 2 888 . 86 PRO HD2 H 3.619 0.02 2 889 . 86 PRO HD3 H 3.920 0.02 2 890 . 86 PRO C C 175.645 0.2 1 891 . 86 PRO CA C 63.76 0.2 1 892 . 86 PRO CB C 32.428 0.2 1 893 . 86 PRO CG C 27.69 0.2 1 894 . 86 PRO CD C 50.242 0.2 1 895 . 87 ASN H H 7.895 0.02 1 896 . 87 ASN HA H 4.64 0.02 1 897 . 87 ASN HB2 H 2.365 0.02 2 898 . 87 ASN HB3 H 1.995 0.02 2 899 . 87 ASN HD21 H 4.896 0.02 2 900 . 87 ASN HD22 H 7.200 0.02 2 901 . 87 ASN C C 174.318 0.2 1 902 . 87 ASN CA C 52.750 0.2 1 903 . 87 ASN CB C 40.98 0.2 1 904 . 87 ASN N N 118.110 0.2 1 905 . 87 ASN ND2 N 110.906 0.2 1 906 . 88 LYS H H 8.442 0.02 1 907 . 88 LYS HA H 4.368 0.02 1 908 . 88 LYS HB2 H 1.797 0.02 2 909 . 88 LYS HB3 H 2.060 0.02 2 910 . 88 LYS HG2 H 1.706 0.02 1 911 . 88 LYS HG3 H 1.706 0.02 1 912 . 88 LYS HD2 H 1.457 0.02 1 913 . 88 LYS HD3 H 1.457 0.02 1 914 . 88 LYS HE2 H 3.025 0.02 1 915 . 88 LYS HE3 H 3.025 0.02 1 916 . 88 LYS C C 177.094 0.2 1 917 . 88 LYS CA C 56.488 0.2 1 918 . 88 LYS CB C 32.101 0.2 1 919 . 88 LYS CG C 29.030 0.2 1 920 . 88 LYS CD C 24.727 0.2 1 921 . 88 LYS CE C 42.155 0.2 1 922 . 88 LYS N N 119.291 0.2 1 923 . 89 ARG H H 8.844 0.02 1 924 . 89 ARG HA H 4.326 0.02 1 925 . 89 ARG HB2 H 2.119 0.02 1 926 . 89 ARG HB3 H 2.119 0.02 1 927 . 89 ARG HG2 H 1.835 0.02 2 928 . 89 ARG HG3 H 1.893 0.02 2 929 . 89 ARG HD2 H 3.399 0.02 1 930 . 89 ARG HD3 H 3.399 0.02 1 931 . 89 ARG C C 177.388 0.2 1 932 . 89 ARG CA C 55.649 0.2 1 933 . 89 ARG CB C 29.353 0.2 1 934 . 89 ARG CG C 27.7 0.2 1 935 . 89 ARG CD C 42.155 0.2 1 936 . 89 ARG N N 121.558 0.2 1 937 . 90 LYS H H 8.914 0.02 1 938 . 90 LYS HA H 4.255 0.02 1 939 . 90 LYS HB2 H 1.936 0.02 2 940 . 90 LYS HB3 H 1.993 0.02 2 941 . 90 LYS HG2 H 1.586 0.02 2 942 . 90 LYS HG3 H 1.452 0.02 2 943 . 90 LYS HD2 H 1.740 0.02 1 944 . 90 LYS HD3 H 1.740 0.02 1 945 . 90 LYS HE2 H 3.056 0.02 1 946 . 90 LYS HE3 H 3.056 0.02 1 947 . 90 LYS C C 176.913 0.2 1 948 . 90 LYS CA C 58.651 0.2 1 949 . 90 LYS CB C 31.89 0.2 1 950 . 90 LYS CG C 24.424 0.2 1 951 . 90 LYS CD C 29.011 0.2 1 952 . 90 LYS CE C 42.128 0.2 1 953 . 90 LYS N N 126.946 0.2 1 954 . 91 GLY H H 9.021 0.02 1 955 . 91 GLY HA2 H 4.483 0.02 2 956 . 91 GLY HA3 H 3.895 0.02 2 957 . 91 GLY C C 174.977 0.2 1 958 . 91 GLY CA C 45.607 0.2 1 959 . 91 GLY N N 113.995 0.2 1 960 . 92 PHE H H 8.415 0.02 1 961 . 92 PHE HA H 3.421 0.02 1 962 . 92 PHE HB2 H 2.509 0.02 2 963 . 92 PHE HB3 H 3.129 0.02 2 964 . 92 PHE HD1 H 6.137 0.02 1 965 . 92 PHE HD2 H 6.137 0.02 1 966 . 92 PHE HE1 H 7.565 0.02 1 967 . 92 PHE HE2 H 7.565 0.02 1 968 . 92 PHE HZ H 7.649 0.02 1 969 . 92 PHE C C 177.277 0.2 1 970 . 92 PHE CA C 63.151 0.2 1 971 . 92 PHE CB C 39.395 0.2 1 972 . 92 PHE CD1 C 129.849 0.2 1 973 . 92 PHE CD2 C 129.849 0.2 1 974 . 92 PHE CE1 C 131.402 0.2 1 975 . 92 PHE CE2 C 131.402 0.2 1 976 . 92 PHE CZ C 128.531 0.2 1 977 . 92 PHE N N 123.871 0.2 1 978 . 93 SER H H 9.063 0.02 1 979 . 93 SER HA H 4.028 0.02 1 980 . 93 SER HB2 H 4.292 0.02 1 981 . 93 SER HB3 H 4.292 0.02 1 982 . 93 SER C C 178.077 0.2 1 983 . 93 SER CA C 62.24 0.2 1 984 . 93 SER CB C 52.607 0.2 1 985 . 93 SER N N 114.91 0.2 1 986 . 94 GLU H H 9.532 0.02 1 987 . 94 GLU HA H 4.168 0.02 1 988 . 94 GLU HB2 H 2.268 0.02 2 989 . 94 GLU HB3 H 2.139 0.02 2 990 . 94 GLU HG2 H 2.631 0.02 1 991 . 94 GLU HG3 H 2.631 0.02 1 992 . 94 GLU C C 178.797 0.2 1 993 . 94 GLU CA C 60.611 0.2 1 994 . 94 GLU CB C 28.190 0.2 1 995 . 94 GLU CG C 37.279 0.2 1 996 . 94 GLU N N 123.857 0.2 1 997 . 95 GLY H H 8.528 0.02 1 998 . 95 GLY HA2 H 3.37 0.02 2 999 . 95 GLY HA3 H 3.95 0.02 2 1000 . 95 GLY C C 174.804 0.2 1 1001 . 95 GLY CA C 46.301 0.2 1 1002 . 95 GLY N N 110.299 0.2 1 1003 . 96 LEU H H 8.327 0.02 1 1004 . 96 LEU HA H 3.918 0.02 1 1005 . 96 LEU HB2 H 1.865 0.02 2 1006 . 96 LEU HB3 H 1.46 0.02 2 1007 . 96 LEU HG H 1.316 0.02 1 1008 . 96 LEU HD1 H 0.913 0.02 2 1009 . 96 LEU HD2 H 0.801 0.02 2 1010 . 96 LEU C C 179.292 0.2 1 1011 . 96 LEU CA C 56.465 0.2 1 1012 . 96 LEU CB C 41.086 0.2 1 1013 . 96 LEU CG C 25.983 0.2 1 1014 . 96 LEU CD1 C 26.217 0.2 1 1015 . 96 LEU CD2 C 21.295 0.2 1 1016 . 96 LEU N N 120.727 0.2 1 1017 . 97 TRP H H 7.932 0.02 1 1018 . 97 TRP HA H 4.078 0.02 1 1019 . 97 TRP HB2 H 3.645 0.02 2 1020 . 97 TRP HB3 H 3.315 0.02 2 1021 . 97 TRP HD1 H 7.344 0.02 1 1022 . 97 TRP HE1 H 10.293 0.02 1 1023 . 97 TRP HE3 H 7.493 0.02 1 1024 . 97 TRP HZ2 H 7.467 0.02 1 1025 . 97 TRP HZ3 H 7.246 0.02 1 1026 . 97 TRP HH2 H 7.342 0.02 1 1027 . 97 TRP C C 179.546 0.2 1 1028 . 97 TRP CA C 62.263 0.2 1 1029 . 97 TRP CB C 28.085 0.2 1 1030 . 97 TRP CD1 C 125.848 0.2 1 1031 . 97 TRP CE3 C 119.384 0.2 1 1032 . 97 TRP CZ2 C 113.934 0.2 1 1033 . 97 TRP CZ3 C 122.033 0.2 1 1034 . 97 TRP CH2 C 126.517 0.2 1 1035 . 97 TRP N N 118.923 0.2 1 1036 . 97 TRP NE1 N 130.578 0.2 1 1037 . 98 GLU H H 8.901 0.02 1 1038 . 98 GLU HA H 3.419 0.02 1 1039 . 98 GLU HB2 H 2.071 0.02 2 1040 . 98 GLU HB3 H 2.38 0.02 2 1041 . 98 GLU HG2 H 2.69 0.02 2 1042 . 98 GLU HG3 H 3.298 0.02 2 1043 . 98 GLU C C 178.288 0.2 1 1044 . 98 GLU CA C 59.888 0.2 1 1045 . 98 GLU CB C 30.416 0.2 1 1046 . 98 GLU CG C 37.279 0.2 1 1047 . 98 GLU N N 119.555 0.2 1 1048 . 99 ILE H H 7.594 0.02 1 1049 . 99 ILE HA H 2.485 0.02 1 1050 . 99 ILE HB H 0.789 0.02 1 1051 . 99 ILE HG12 H 1 0.02 1 1052 . 99 ILE HG13 H 0.019 0.02 1 1053 . 99 ILE HG2 H 0.723 0.02 1 1054 . 99 ILE HD1 H 0.352 0.02 1 1055 . 99 ILE C C 173.391 0.2 1 1056 . 99 ILE CA C 65.189 0.2 1 1057 . 99 ILE CB C 36.541 0.2 1 1058 . 99 ILE CG1 C 31.182 0.2 1 1059 . 99 ILE CG2 C 16.657 0.2 1 1060 . 99 ILE CD1 C 15.601 0.2 1 1061 . 99 ILE N N 117.367 0.2 1 1062 . 100 GLU H H 5.966 0.02 1 1063 . 100 GLU HA H 4.013 0.02 1 1064 . 100 GLU HB2 H 1.609 0.02 2 1065 . 100 GLU HB3 H 1.814 0.02 2 1066 . 100 GLU HG2 H 2.076 0.02 2 1067 . 100 GLU HG3 H 2.305 0.02 2 1068 . 100 GLU C C 177.07 0.2 1 1069 . 100 GLU CA C 57.019 0.2 1 1070 . 100 GLU CB C 31.044 0.2 1 1071 . 100 GLU CG C 36.024 0.2 1 1072 . 100 GLU N N 113.401 0.2 1 1073 . 101 ASN H H 7.616 0.02 1 1074 . 101 ASN HA H 4.444 0.02 1 1075 . 101 ASN HB2 H 1.705 0.02 2 1076 . 101 ASN HB3 H 0.425 0.02 2 1077 . 101 ASN HD21 H 6.929 0.02 2 1078 . 101 ASN HD22 H 5.923 0.02 2 1079 . 101 ASN C C 174.458 0.2 1 1080 . 101 ASN CA C 54.32 0.2 1 1081 . 101 ASN CB C 40.452 0.2 1 1082 . 101 ASN N N 112.775 0.2 1 1083 . 101 ASN ND2 N 116.449 0.2 1 1084 . 102 ASN H H 9.201 0.02 1 1085 . 102 ASN HA H 5.026 0.02 1 1086 . 102 ASN HB2 H 2.868 0.02 2 1087 . 102 ASN HB3 H 2.512 0.02 2 1088 . 102 ASN HD21 H 8.035 0.02 2 1089 . 102 ASN HD22 H 7.071 0.02 2 1090 . 102 ASN C C 174.393 0.2 1 1091 . 102 ASN CA C 51.455 0.2 1 1092 . 102 ASN CB C 38.671 0.2 1 1093 . 102 ASN N N 117.992 0.2 1 1094 . 102 ASN ND2 N 109.629 0.2 1 1095 . 103 PRO HA H 4.306 0.02 1 1096 . 103 PRO HB2 H 2.313 0.02 2 1097 . 103 PRO HB3 H 2.115 0.02 2 1098 . 103 PRO HG2 H 1.946 0.02 2 1099 . 103 PRO HG3 H 1.821 0.02 2 1100 . 103 PRO HD2 H 3.239 0.02 1 1101 . 103 PRO HD3 H 3.239 0.02 1 1102 . 103 PRO C C 177.396 0.2 1 1103 . 103 PRO CA C 64.531 0.2 1 1104 . 103 PRO CB C 31.467 0.2 1 1105 . 103 PRO CG C 30.788 0.2 1 1106 . 103 PRO CD C 42.976 0.2 1 1107 . 104 THR H H 7.666 0.02 1 1108 . 104 THR HA H 4.327 0.02 1 1109 . 104 THR HB H 4.47 0.02 1 1110 . 104 THR HG2 H 1.15 0.02 1 1111 . 104 THR C C 174.723 0.2 1 1112 . 104 THR CA C 60.896 0.2 1 1113 . 104 THR CB C 68.251 0.2 1 1114 . 104 THR CG2 C 21.319 0.2 1 1115 . 104 THR N N 107.505 0.2 1 1116 . 105 VAL H H 7.312 0.02 1 1117 . 105 VAL HA H 3.85 0.02 1 1118 . 105 VAL HB H 2.434 0.02 1 1119 . 105 VAL HG1 H 1.099 0.02 2 1120 . 105 VAL HG2 H 1.225 0.02 2 1121 . 105 VAL C C 172.386 0.2 1 1122 . 105 VAL CA C 62.532 0.2 1 1123 . 105 VAL CB C 31.15 0.2 1 1124 . 105 VAL CG1 C 21.524 0.2 2 1125 . 105 VAL CG2 C 19.359 0.2 2 1126 . 105 VAL N N 123.22 0.2 1 1127 . 106 LYS H H 8.076 0.02 1 1128 . 106 LYS HA H 4.089 0.02 1 1129 . 106 LYS HB2 H 1.765 0.02 2 1130 . 106 LYS HB3 H 1.560 0.02 2 1131 . 106 LYS HG2 H 1.412 0.02 2 1132 . 106 LYS HG3 H 1.254 0.02 2 1133 . 106 LYS HD2 H 1.598 0.02 1 1134 . 106 LYS HD3 H 1.598 0.02 1 1135 . 106 LYS HE2 H 2.918 0.02 1 1136 . 106 LYS HE3 H 2.918 0.02 1 1137 . 106 LYS C C 176.03 0.2 1 1138 . 106 LYS CA C 54.847 0.2 1 1139 . 106 LYS CB C 33.898 0.2 1 1140 . 106 LYS CG C 24.423 0.2 1 1141 . 106 LYS CD C 28.193 0.2 1 1142 . 106 LYS CE C 42.038 0.2 1 1143 . 106 LYS N N 122.914 0.2 1 1144 . 107 ALA H H 8.344 0.02 1 1145 . 107 ALA HA H 4.275 0.02 1 1146 . 107 ALA HB H 1.435 0.02 1 1147 . 107 ALA C C 177.55 0.2 1 1148 . 107 ALA CA C 52.612 0.2 1 1149 . 107 ALA CB C 19.1 0.2 1 1150 . 107 ALA N N 122.019 0.2 1 1151 . 108 SER H H 8.266 0.02 1 1152 . 108 SER HA H 4.463 0.02 1 1153 . 108 SER HB2 H 3.872 0.02 1 1154 . 108 SER HB3 H 3.872 0.02 1 1155 . 108 SER C C 174.637 0.2 1 1156 . 108 SER CA C 58.273 0.2 1 1157 . 108 SER CB C 63.706 0.2 1 1158 . 108 SER N N 133.684 0.2 1 1159 . 109 GLY H H 8.319 0.02 1 1160 . 109 GLY HA2 H 3.838 0.02 2 1161 . 109 GLY HA3 H 3.969 0.02 2 1162 . 109 GLY C C 172.722 0.2 1 1163 . 109 GLY CA C 45.079 0.2 1 1164 . 109 GLY N N 110.277 0.2 1 1165 . 110 TYR H H 7.646 0.02 1 1166 . 110 TYR HA H 4.420 0.02 1 1167 . 110 TYR HB2 H 3.102 0.02 2 1168 . 110 TYR HB3 H 2.894 0.02 2 1169 . 110 TYR HD1 H 7.12 0.02 1 1170 . 110 TYR HD2 H 7.12 0.02 1 1171 . 110 TYR HE1 H 6.843 0.02 1 1172 . 110 TYR HE2 H 6.843 0.02 1 1173 . 110 TYR C C 180.296 0.2 1 1174 . 110 TYR CA C 59.095 0.2 1 1175 . 110 TYR CB C 39.295 0.2 1 1176 . 110 TYR CD1 C 132.6 0.2 1 1177 . 110 TYR CD2 C 132.6 0.2 1 1178 . 110 TYR CE1 C 116.817 0.2 1 1179 . 110 TYR CE2 C 116.817 0.2 1 1180 . 110 TYR N N 124.142 0.2 1 stop_ save_