data_18165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Enterohaemorrhagic E. coli (EHEC) exploits a tryptophan switch to hijack host F-actin assembly ; _BMRB_accession_number 18165 _BMRB_flat_file_name bmr18165.str _Entry_type original _Submission_date 2011-12-28 _Accession_date 2011-12-28 _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 Aitio Olli . . 2 Hellman Maarit . . 3 Skehan Brian . . 4 Kesti Tapio . . 5 Leong John M. . 6 Saksela Kalle . . 7 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1001 "13C chemical shifts" 584 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-13 update BMRB 'update entry citation' 2012-08-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Enterohaemorrhagic Escherichia coli exploits a tryptophan switch to hijack host f-actin assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22921828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aitio Olli . . 2 Hellman Maarit . . 3 Skehan Brian . . 4 Kesti Tapio . . 5 Leong John M. . 6 Saksela Kalle . . 7 Permi Perttu . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 20 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1692 _Page_last 1703 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enterohaemorrhagic E. coli (EHEC)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7262.089 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; GSNFQHIGHVGWDPNTGFDL NNLDPELKNLFDMCGISEAQ LKDRETSKVIYDFIEKTGGV EAVKN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASN 4 PHE 5 GLN 6 HIS 7 ILE 8 GLY 9 HIS 10 VAL 11 GLY 12 TRP 13 ASP 14 PRO 15 ASN 16 THR 17 GLY 18 PHE 19 ASP 20 LEU 21 ASN 22 ASN 23 LEU 24 ASP 25 PRO 26 GLU 27 LEU 28 LYS 29 ASN 30 LEU 31 PHE 32 ASP 33 MET 34 CYS 35 GLY 36 ILE 37 SER 38 GLU 39 ALA 40 GLN 41 LEU 42 LYS 43 ASP 44 ARG 45 GLU 46 THR 47 SER 48 LYS 49 VAL 50 ILE 51 TYR 52 ASP 53 PHE 54 ILE 55 GLU 56 LYS 57 THR 58 GLY 59 GLY 60 VAL 61 GLU 62 ALA 63 VAL 64 LYS 65 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 26643 GBD-Nck 98.46 108 100.00 100.00 3.23e-39 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 100.00 65 100.00 100.00 1.23e-39 DBJ BAA11082 "N-WASP [Bos taurus]" 98.46 505 100.00 100.00 3.95e-38 DBJ BAA21534 "N-WASP [Rattus rattus]" 98.46 501 100.00 100.00 5.00e-38 DBJ BAE25143 "unnamed protein product [Mus musculus]" 98.46 443 100.00 100.00 8.18e-38 DBJ BAE25639 "unnamed protein product [Mus musculus]" 98.46 501 100.00 100.00 5.00e-38 DBJ BAE28201 "unnamed protein product [Mus musculus]" 98.46 414 100.00 100.00 6.01e-38 EMBL CAC69994 "N-WASP protein [Mus musculus]" 98.46 501 100.00 100.00 5.00e-38 EMBL CAH89371 "hypothetical protein [Pongo abelii]" 98.46 506 100.00 100.00 4.84e-38 EMBL CAH91010 "hypothetical protein [Pongo abelii]" 98.46 494 100.00 100.00 4.80e-38 EMBL CAL26602 "WASL protein [Homo sapiens]" 98.46 505 100.00 100.00 4.49e-38 GB AAH52955 "Wiskott-Aldrich syndrome-like [Homo sapiens]" 98.46 505 100.00 100.00 4.49e-38 GB AAH55045 "Wiskott-Aldrich syndrome-like (human) [Mus musculus]" 98.46 501 100.00 100.00 5.26e-38 GB AAI51608 "Wiskott-Aldrich syndrome-like [Bos taurus]" 98.46 505 100.00 100.00 3.50e-38 GB AAQ96857 "unknown [Homo sapiens]" 98.46 505 100.00 100.00 4.49e-38 GB AAV38348 "Wiskott-Aldrich syndrome-like [synthetic construct]" 98.46 506 100.00 100.00 4.43e-38 REF NP_001103835 "neural Wiskott-Aldrich syndrome protein [Rattus norvegicus]" 98.46 501 100.00 100.00 5.26e-38 REF NP_001128797 "neural Wiskott-Aldrich syndrome protein [Pongo abelii]" 98.46 505 100.00 100.00 4.72e-38 REF NP_001253726 "neural Wiskott-Aldrich syndrome protein [Macaca mulatta]" 98.46 505 100.00 100.00 4.72e-38 REF NP_003932 "neural Wiskott-Aldrich syndrome protein [Homo sapiens]" 98.46 505 100.00 100.00 4.49e-38 REF NP_082735 "neural Wiskott-Aldrich syndrome protein isoform 1 [Mus musculus]" 98.46 501 100.00 100.00 5.00e-38 SP O00401 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 98.46 505 100.00 100.00 4.49e-38 SP O08816 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 98.46 501 100.00 100.00 5.00e-38 SP Q91YD9 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 98.46 501 100.00 100.00 5.00e-38 SP Q95107 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 98.46 505 100.00 100.00 3.95e-38 TPG DAA30422 "TPA: neural Wiskott-Aldrich syndrome protein [Bos taurus]" 98.46 505 100.00 100.00 3.95e-38 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 7559.687 _Mol_thiol_state 'not present' _Details . _Residue_count 67 _Mol_residue_sequence ; GSHMKKQKVKTIFPHTAGSN KTLLSFAQGDVITLLIPEEK DGWLYGEHDVSKARGWFPSS YTKLLEE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LYS 6 LYS 7 GLN 8 LYS 9 VAL 10 LYS 11 THR 12 ILE 13 PHE 14 PRO 15 HIS 16 THR 17 ALA 18 GLY 19 SER 20 ASN 21 LYS 22 THR 23 LEU 24 LEU 25 SER 26 PHE 27 ALA 28 GLN 29 GLY 30 ASP 31 VAL 32 ILE 33 THR 34 LEU 35 LEU 36 ILE 37 PRO 38 GLU 39 GLU 40 LYS 41 ASP 42 GLY 43 TRP 44 LEU 45 TYR 46 GLY 47 GLU 48 HIS 49 ASP 50 VAL 51 SER 52 LYS 53 ALA 54 ARG 55 GLY 56 TRP 57 PHE 58 PRO 59 SER 60 SER 61 TYR 62 THR 63 LYS 64 LEU 65 LEU 66 GLU 67 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16909 IRTKS-SH3 100.00 67 100.00 100.00 9.06e-41 PDB 2KXC "1h, 13c, And 15n Chemical Shift Assignments For Irtks-Sh3 And Espfu- R47 Complex" 100.00 67 100.00 100.00 9.06e-41 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 100.00 67 100.00 100.00 9.06e-41 DBJ BAB15671 "unnamed protein product [Homo sapiens]" 95.52 174 100.00 100.00 8.20e-39 GB AAD20937 "similar to insulin receptor substrate BAP2; similar to PID:g4126477 [Homo sapiens]" 95.52 414 100.00 100.00 1.14e-36 GB AAF17223 "insulin receptor tyrosine kinase substrate [Homo sapiens]" 95.52 511 100.00 100.00 1.28e-36 GB AAH13888 "BAI1-associated protein 2-like 1 [Homo sapiens]" 95.52 511 100.00 100.00 1.28e-36 GB ACE87078 "BAI1-associated protein 2-like 1 protein [synthetic construct]" 95.52 511 100.00 100.00 1.28e-36 GB ACE87758 "BAI1-associated protein 2-like 1 protein [synthetic construct]" 95.52 511 100.00 100.00 1.28e-36 REF NP_061330 "brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1 [Homo sapiens]" 95.52 511 100.00 100.00 1.28e-36 REF XP_001110709 "PREDICTED: brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1-like [Macaca mulatta]" 95.52 461 98.44 100.00 2.57e-36 REF XP_002817749 "PREDICTED: brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1 [Pongo abelii]" 95.52 414 100.00 100.00 1.20e-36 REF XP_003278101 "PREDICTED: brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1 [Nomascus leucogenys]" 95.52 513 98.44 100.00 2.98e-36 REF XP_003895772 "PREDICTED: brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1 isoform X2 [Papio anubis]" 95.52 492 98.44 100.00 3.73e-36 SP Q9UHR4 "RecName: Full=Brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1; Short=BAI1-associated protein 2-like" 95.52 511 100.00 100.00 1.28e-36 stop_ save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3 _Molecular_mass 5244.970 _Mol_thiol_state 'not present' _Details . _Residue_count 48 _Mol_residue_sequence ; GLPDVAQRLMQHLAEHGIQP ARNMAEHIPPAPNWPAPTPP VQNEQSRP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PRO 4 ASP 5 VAL 6 ALA 7 GLN 8 ARG 9 LEU 10 MET 11 GLN 12 HIS 13 LEU 14 ALA 15 GLU 16 HIS 17 GLY 18 ILE 19 GLN 20 PRO 21 ALA 22 ARG 23 ASN 24 MET 25 ALA 26 GLU 27 HIS 28 ILE 29 PRO 30 PRO 31 ALA 32 PRO 33 ASN 34 TRP 35 PRO 36 ALA 37 PRO 38 THR 39 PRO 40 PRO 41 VAL 42 GLN 43 ASN 44 GLU 45 GLN 46 SER 47 ARG 48 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16824 R33 68.75 36 100.00 100.00 8.06e-14 PDB 2K42 "Solution Structure Of The Gtpase Binding Domain Of Wasp In Complex With Espfu, An Ehec Effector" 68.75 36 100.00 100.00 8.06e-14 PDB 2KXC "1h, 13c, And 15n Chemical Shift Assignments For Irtks-Sh3 And Espfu- R47 Complex" 100.00 48 100.00 100.00 1.69e-24 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 100.00 48 100.00 100.00 1.69e-24 GB EHU63438 "tir-cytoskeleton coupling protein, partial [Escherichia coli DEC3A]" 97.92 79 100.00 100.00 6.41e-23 GB EHW64582 "type III secreted effector protein [Escherichia coli DEC10A]" 64.58 98 100.00 100.00 1.99e-08 GB EIO83229 "espF-like protein [Escherichia coli TW10119]" 97.92 127 100.00 100.00 1.12e-22 GB EKW91176 "tir-cytoskeleton coupling protein, partial [Escherichia coli 99.0678]" 81.25 158 100.00 100.00 1.40e-16 GB ELV28821 "espF repeat family protein, partial [Escherichia coli 99.0815]" 70.83 78 100.00 100.00 6.02e-14 REF WP_000807599 "hypothetical protein, partial [Escherichia coli]" 75.00 202 97.22 97.22 3.05e-13 REF WP_001431335 "type III secreted effector protein [Escherichia coli]" 64.58 98 100.00 100.00 1.99e-08 REF WP_032163511 "hypothetical protein, partial [Escherichia coli]" 97.92 115 97.87 97.87 1.51e-21 REF WP_032165213 "hypothetical protein, partial [Escherichia coli]" 66.67 252 100.00 100.00 6.44e-12 REF WP_032271112 "molecular chaperone Tir, partial [Escherichia coli]" 95.83 179 97.83 100.00 2.35e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_3 'E. coli' 562 Bacteria . Escherichia coli O157:H7 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) pET15b $entity_2 'recombinant technology' . Escherichia coli BL21(DE3) pET15b $entity_3 'recombinant technology' . Escherichia coli BL21(DE3) pET15b 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 $entity_1 0.3 mM '[U-98% 13C; U-98% 15N]' $entity_2 0.3 mM 'natural abundance' $entity_3 0.3 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' Na-PO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM '[U-98% 13C; U-98% 15N]' $entity_3 0.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' Na-PO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' $entity_3 0.5 mM '[U-98% 13C; U-98% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' Na-PO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical shifts were referenced to TSP indirectly using water signal as an internal reference.' 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 C 13 'methyl carbon' ppm 0 na indirect . . . 0.251449530 water H 1 protons ppm 4.783 internal indirect . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 3 3 ASN HA H 4.659 0.020 1 2 3 3 ASN HB2 H 2.676 0.020 2 3 3 3 ASN HB3 H 2.633 0.020 2 4 3 3 ASN CA C 53.510 0.400 1 5 3 3 ASN CB C 39.050 0.400 1 6 4 4 PHE H H 8.250 0.020 1 7 4 4 PHE HA H 4.560 0.020 1 8 4 4 PHE HB2 H 3.109 0.020 2 9 4 4 PHE HB3 H 2.939 0.020 2 10 4 4 PHE HD1 H 7.169 0.020 3 11 4 4 PHE HD2 H 7.169 0.020 3 12 4 4 PHE HE1 H 7.253 0.020 3 13 4 4 PHE HE2 H 7.253 0.020 3 14 4 4 PHE HZ H 7.254 0.020 1 15 4 4 PHE CA C 57.986 0.400 1 16 4 4 PHE CB C 39.494 0.400 1 17 4 4 PHE CD1 C 131.849 0.400 3 18 4 4 PHE CE1 C 131.576 0.400 3 19 4 4 PHE CZ C 131.100 0.400 1 20 4 4 PHE N N 119.754 0.400 1 21 5 5 GLN H H 8.279 0.020 1 22 5 5 GLN HA H 4.207 0.020 1 23 5 5 GLN HB2 H 1.945 0.020 2 24 5 5 GLN HB3 H 1.886 0.020 2 25 5 5 GLN HG2 H 2.206 0.020 2 26 5 5 GLN HG3 H 2.206 0.020 2 27 5 5 GLN CA C 56.411 0.400 1 28 5 5 GLN CB C 29.622 0.400 1 29 5 5 GLN CG C 33.958 0.400 1 30 5 5 GLN N N 121.417 0.400 1 31 6 6 HIS HA H 4.596 0.020 1 32 6 6 HIS HB2 H 3.075 0.020 2 33 6 6 HIS HB3 H 3.075 0.020 2 34 6 6 HIS HD2 H 6.975 0.020 1 35 6 6 HIS HE1 H 7.803 0.020 1 36 6 6 HIS CA C 56.535 0.400 1 37 6 6 HIS CB C 30.976 0.400 1 38 6 6 HIS CD2 C 120.002 0.400 1 39 6 6 HIS CE1 C 138.590 0.400 1 40 7 7 ILE H H 7.925 0.020 1 41 7 7 ILE HA H 4.129 0.020 1 42 7 7 ILE HB H 1.841 0.020 1 43 7 7 ILE HG12 H 1.379 0.020 2 44 7 7 ILE HG13 H 1.105 0.020 2 45 7 7 ILE HG2 H 0.860 0.020 1 46 7 7 ILE HD1 H 0.767 0.020 1 47 7 7 ILE CA C 61.583 0.400 1 48 7 7 ILE CB C 38.732 0.400 1 49 7 7 ILE CG1 C 27.442 0.400 1 50 7 7 ILE CG2 C 17.625 0.400 1 51 7 7 ILE CD1 C 13.316 0.400 1 52 7 7 ILE N N 121.869 0.400 1 53 8 8 GLY H H 8.536 0.020 1 54 8 8 GLY HA2 H 3.958 0.020 2 55 8 8 GLY HA3 H 3.958 0.020 2 56 8 8 GLY CA C 45.530 0.400 1 57 8 8 GLY N N 112.522 0.400 1 58 9 9 HIS H H 8.296 0.020 1 59 9 9 HIS HA H 4.718 0.020 1 60 9 9 HIS HB2 H 3.188 0.020 2 61 9 9 HIS HB3 H 3.128 0.020 2 62 9 9 HIS HD2 H 7.036 0.020 1 63 9 9 HIS HE1 H 7.920 0.020 1 64 9 9 HIS CA C 56.736 0.400 1 65 9 9 HIS CB C 31.278 0.400 1 66 9 9 HIS CD2 C 120.296 0.400 1 67 9 9 HIS CE1 C 138.498 0.400 1 68 9 9 HIS N N 119.940 0.400 1 69 10 10 VAL H H 8.352 0.020 1 70 10 10 VAL HA H 4.183 0.020 1 71 10 10 VAL HB H 2.282 0.020 1 72 10 10 VAL HG1 H 1.143 0.020 2 73 10 10 VAL HG2 H 1.077 0.020 2 74 10 10 VAL CA C 62.819 0.400 1 75 10 10 VAL CB C 33.138 0.400 1 76 10 10 VAL CG1 C 22.067 0.400 2 77 10 10 VAL CG2 C 21.858 0.400 2 78 10 10 VAL N N 123.124 0.400 1 79 11 11 GLY H H 8.551 0.020 1 80 11 11 GLY HA2 H 4.092 0.020 2 81 11 11 GLY HA3 H 4.010 0.020 2 82 11 11 GLY CA C 46.755 0.400 1 83 11 11 GLY N N 111.709 0.400 1 84 12 12 TRP H H 7.827 0.020 1 85 12 12 TRP HA H 4.210 0.020 1 86 12 12 TRP HB2 H 2.335 0.020 2 87 12 12 TRP HB3 H 2.231 0.020 2 88 12 12 TRP HD1 H 5.358 0.020 1 89 12 12 TRP HE1 H 9.183 0.020 1 90 12 12 TRP HE3 H 6.335 0.020 1 91 12 12 TRP HZ2 H 7.144 0.020 1 92 12 12 TRP HZ3 H 6.527 0.020 1 93 12 12 TRP HH2 H 6.908 0.020 1 94 12 12 TRP CA C 57.890 0.400 1 95 12 12 TRP CB C 31.341 0.400 1 96 12 12 TRP CD1 C 124.590 0.400 1 97 12 12 TRP CE3 C 120.663 0.400 1 98 12 12 TRP CZ2 C 113.145 0.400 1 99 12 12 TRP CZ3 C 120.767 0.400 1 100 12 12 TRP CH2 C 123.376 0.400 1 101 12 12 TRP N N 124.308 0.400 1 102 12 12 TRP NE1 N 126.542 0.400 1 103 13 13 ASP H H 6.916 0.020 1 104 13 13 ASP HA H 4.333 0.020 1 105 13 13 ASP HB2 H 2.480 0.020 2 106 13 13 ASP HB3 H 2.218 0.020 2 107 13 13 ASP CA C 50.190 0.400 1 108 13 13 ASP CB C 45.696 0.400 1 109 13 13 ASP N N 129.079 0.400 1 110 14 14 PRO HA H 3.543 0.020 1 111 14 14 PRO HB2 H 1.656 0.020 2 112 14 14 PRO HB3 H 2.112 0.020 2 113 14 14 PRO HG2 H 1.813 0.020 2 114 14 14 PRO HG3 H 1.678 0.020 2 115 14 14 PRO HD2 H 3.305 0.020 2 116 14 14 PRO HD3 H 2.915 0.020 2 117 14 14 PRO CA C 63.745 0.400 1 118 14 14 PRO CB C 32.054 0.400 1 119 14 14 PRO CG C 27.012 0.400 1 120 14 14 PRO CD C 50.272 0.400 1 121 15 15 ASN H H 8.460 0.020 1 122 15 15 ASN HA H 4.676 0.020 1 123 15 15 ASN HB2 H 2.731 0.020 2 124 15 15 ASN HB3 H 2.627 0.020 2 125 15 15 ASN HD21 H 6.935 0.020 2 126 15 15 ASN HD22 H 7.811 0.020 2 127 15 15 ASN CA C 54.799 0.400 1 128 15 15 ASN CB C 40.182 0.400 1 129 15 15 ASN N N 113.293 0.400 1 130 15 15 ASN ND2 N 115.422 0.400 1 131 16 16 THR H H 7.713 0.020 1 132 16 16 THR HA H 4.404 0.020 1 133 16 16 THR HB H 4.358 0.020 1 134 16 16 THR HG2 H 0.976 0.020 . 135 16 16 THR CA C 61.460 0.400 1 136 16 16 THR CB C 69.888 0.400 1 137 16 16 THR CG2 C 21.547 0.400 1 138 16 16 THR N N 108.071 0.400 1 139 17 17 GLY H H 7.915 0.020 1 140 17 17 GLY HA2 H 4.200 0.020 2 141 17 17 GLY HA3 H 3.469 0.020 2 142 17 17 GLY CA C 45.609 0.400 1 143 17 17 GLY N N 110.601 0.400 1 144 18 18 PHE H H 8.655 0.020 1 145 18 18 PHE HA H 4.689 0.020 1 146 18 18 PHE HB2 H 2.923 0.020 2 147 18 18 PHE HB3 H 2.923 0.020 2 148 18 18 PHE HD1 H 7.766 0.020 3 149 18 18 PHE HD2 H 7.766 0.020 3 150 18 18 PHE HE1 H 7.371 0.020 3 151 18 18 PHE HE2 H 7.371 0.020 3 152 18 18 PHE HZ H 7.012 0.020 1 153 18 18 PHE CA C 60.189 0.400 1 154 18 18 PHE CB C 40.643 0.400 1 155 18 18 PHE CD1 C 132.772 0.400 3 156 18 18 PHE CE1 C 131.147 0.400 3 157 18 18 PHE CZ C 129.208 0.400 1 158 18 18 PHE N N 121.088 0.400 1 159 19 19 ASP H H 8.312 0.020 1 160 19 19 ASP HA H 4.627 0.020 1 161 19 19 ASP HB2 H 2.982 0.020 2 162 19 19 ASP HB3 H 2.651 0.020 2 163 19 19 ASP CA C 52.862 0.400 1 164 19 19 ASP CB C 40.252 0.400 1 165 19 19 ASP N N 119.354 0.400 1 166 20 20 LEU H H 8.587 0.020 1 167 20 20 LEU HA H 4.102 0.020 1 168 20 20 LEU HB2 H 1.800 0.020 2 169 20 20 LEU HB3 H 1.635 0.020 2 170 20 20 LEU HG H 1.858 0.020 1 171 20 20 LEU HD1 H 0.988 0.020 2 172 20 20 LEU HD2 H 0.875 0.020 2 173 20 20 LEU CA C 56.988 0.400 1 174 20 20 LEU CB C 40.571 0.400 1 175 20 20 LEU CG C 27.311 0.400 1 176 20 20 LEU CD1 C 25.683 0.400 2 177 20 20 LEU CD2 C 23.813 0.400 2 178 20 20 LEU N N 125.509 0.400 1 179 21 21 ASN H H 8.288 0.020 1 180 21 21 ASN HA H 4.622 0.020 1 181 21 21 ASN HB2 H 2.859 0.020 2 182 21 21 ASN HB3 H 2.820 0.020 2 183 21 21 ASN CA C 55.082 0.400 1 184 21 21 ASN CB C 38.806 0.400 1 185 21 21 ASN N N 115.731 0.400 1 186 22 22 ASN H H 7.441 0.020 1 187 22 22 ASN HA H 4.917 0.020 1 188 22 22 ASN HB2 H 2.875 0.020 2 189 22 22 ASN HB3 H 2.382 0.020 2 190 22 22 ASN HD21 H 6.821 0.020 2 191 22 22 ASN HD22 H 8.133 0.020 2 192 22 22 ASN CA C 52.645 0.400 1 193 22 22 ASN CB C 40.144 0.400 1 194 22 22 ASN N N 117.144 0.400 1 195 22 22 ASN ND2 N 115.097 0.400 1 196 23 23 LEU H H 7.228 0.020 1 197 23 23 LEU HA H 4.458 0.020 1 198 23 23 LEU HB2 H 1.702 0.020 2 199 23 23 LEU HB3 H 1.635 0.020 2 200 23 23 LEU HG H 1.850 0.020 1 201 23 23 LEU HD1 H 1.070 0.020 2 202 23 23 LEU HD2 H 0.893 0.020 2 203 23 23 LEU CA C 54.960 0.400 1 204 23 23 LEU CB C 43.681 0.400 1 205 23 23 LEU CG C 26.338 0.400 1 206 23 23 LEU CD1 C 25.054 0.400 2 207 23 23 LEU CD2 C 26.321 0.400 2 208 23 23 LEU N N 122.074 0.400 1 209 24 24 ASP H H 8.835 0.020 1 210 24 24 ASP HA H 4.670 0.020 1 211 24 24 ASP HB2 H 2.787 0.020 2 212 24 24 ASP HB3 H 2.516 0.020 2 213 24 24 ASP CA C 53.367 0.400 1 214 24 24 ASP CB C 43.206 0.400 1 215 24 24 ASP N N 129.079 0.400 1 216 25 25 PRO HA H 4.170 0.020 1 217 25 25 PRO HB2 H 1.977 0.020 2 218 25 25 PRO HB3 H 2.387 0.020 2 219 25 25 PRO HG2 H 2.137 0.020 2 220 25 25 PRO HG3 H 2.058 0.020 2 221 25 25 PRO HD2 H 3.944 0.020 2 222 25 25 PRO HD3 H 3.820 0.020 2 223 25 25 PRO CA C 65.462 0.400 1 224 25 25 PRO CB C 32.552 0.400 1 225 25 25 PRO CG C 27.802 0.400 1 226 25 25 PRO CD C 51.482 0.400 1 227 26 26 GLU H H 8.882 0.020 1 228 26 26 GLU HA H 4.207 0.020 1 229 26 26 GLU HB2 H 1.974 0.020 2 230 26 26 GLU HB3 H 1.974 0.020 2 231 26 26 GLU HG2 H 2.327 0.020 2 232 26 26 GLU HG3 H 2.327 0.020 2 233 26 26 GLU CA C 59.233 0.400 1 234 26 26 GLU CB C 29.400 0.400 1 235 26 26 GLU CG C 36.772 0.400 1 236 26 26 GLU N N 117.892 0.400 1 237 27 27 LEU H H 7.433 0.020 1 238 27 27 LEU HA H 3.670 0.020 1 239 27 27 LEU HB2 H 1.659 0.020 2 240 27 27 LEU HB3 H 1.028 0.020 2 241 27 27 LEU HG H 1.318 0.020 1 242 27 27 LEU HD1 H 0.831 0.020 2 243 27 27 LEU HD2 H 0.647 0.020 2 244 27 27 LEU CA C 56.861 0.400 1 245 27 27 LEU CB C 41.014 0.400 1 246 27 27 LEU CG C 27.090 0.400 1 247 27 27 LEU CD1 C 25.694 0.400 2 248 27 27 LEU CD2 C 23.977 0.400 2 249 27 27 LEU N N 119.616 0.400 1 250 28 28 LYS H H 7.828 0.020 1 251 28 28 LYS HA H 3.699 0.020 1 252 28 28 LYS HB2 H 1.936 0.020 2 253 28 28 LYS HB3 H 1.681 0.020 2 254 28 28 LYS HG2 H 1.458 0.020 2 255 28 28 LYS HG3 H 1.458 0.020 2 256 28 28 LYS HD2 H 1.826 0.020 2 257 28 28 LYS HD3 H 1.599 0.020 2 258 28 28 LYS HE2 H 3.061 0.020 2 259 28 28 LYS HE3 H 3.061 0.020 2 260 28 28 LYS CA C 59.894 0.400 1 261 28 28 LYS CB C 32.160 0.400 1 262 28 28 LYS CG C 25.203 0.400 1 263 28 28 LYS CD C 28.851 0.400 1 264 28 28 LYS CE C 42.653 0.400 1 265 28 28 LYS N N 118.343 0.400 1 266 29 29 ASN H H 7.909 0.020 1 267 29 29 ASN HA H 4.435 0.020 1 268 29 29 ASN HB2 H 2.872 0.020 2 269 29 29 ASN HB3 H 2.746 0.020 2 270 29 29 ASN HD21 H 6.820 0.020 2 271 29 29 ASN HD22 H 7.650 0.020 2 272 29 29 ASN CA C 56.306 0.400 1 273 29 29 ASN CB C 38.274 0.400 1 274 29 29 ASN N N 115.568 0.400 1 275 29 29 ASN ND2 N 112.326 0.400 1 276 30 30 LEU H H 7.498 0.020 1 277 30 30 LEU HA H 4.024 0.020 1 278 30 30 LEU HB2 H 1.875 0.020 2 279 30 30 LEU HB3 H 1.438 0.020 2 280 30 30 LEU HG H 1.353 0.020 1 281 30 30 LEU HD1 H 0.734 0.020 2 282 30 30 LEU HD2 H 0.833 0.020 2 283 30 30 LEU CA C 58.413 0.400 1 284 30 30 LEU CB C 41.134 0.400 1 285 30 30 LEU CD1 C 26.127 0.400 2 286 30 30 LEU CD2 C 23.498 0.400 2 287 30 30 LEU N N 122.071 0.400 1 288 31 31 PHE H H 8.253 0.020 1 289 31 31 PHE HA H 4.377 0.020 1 290 31 31 PHE HB2 H 3.242 0.020 2 291 31 31 PHE HB3 H 3.087 0.020 2 292 31 31 PHE HD1 H 6.731 0.020 3 293 31 31 PHE HD2 H 6.731 0.020 3 294 31 31 PHE HE1 H 6.562 0.020 3 295 31 31 PHE HE2 H 6.562 0.020 3 296 31 31 PHE HZ H 6.421 0.020 1 297 31 31 PHE CA C 57.992 0.400 1 298 31 31 PHE CB C 36.348 0.400 1 299 31 31 PHE CD2 C 130.352 0.400 3 300 31 31 PHE CE2 C 130.297 0.400 3 301 31 31 PHE CZ C 128.584 0.400 1 302 31 31 PHE N N 118.487 0.400 1 303 32 32 ASP H H 8.687 0.020 1 304 32 32 ASP HA H 4.485 0.020 1 305 32 32 ASP HB2 H 2.884 0.020 2 306 32 32 ASP HB3 H 2.709 0.020 2 307 32 32 ASP CA C 57.722 0.400 1 308 32 32 ASP CB C 40.526 0.400 1 309 32 32 ASP N N 120.175 0.400 1 310 33 33 MET H H 8.416 0.020 1 311 33 33 MET HA H 4.197 0.020 1 312 33 33 MET HB2 H 2.362 0.020 2 313 33 33 MET HB3 H 2.167 0.020 2 314 33 33 MET HG2 H 2.750 0.020 2 315 33 33 MET HG3 H 2.629 0.020 2 316 33 33 MET HE H 2.022 0.020 . 317 33 33 MET CA C 59.128 0.400 1 318 33 33 MET CB C 33.069 0.400 1 319 33 33 MET CG C 31.817 0.400 1 320 33 33 MET CE C 16.841 0.400 1 321 33 33 MET N N 120.656 0.400 1 322 34 34 CYS H H 7.517 0.020 1 323 34 34 CYS HA H 4.463 0.020 1 324 34 34 CYS HB2 H 3.013 0.020 2 325 34 34 CYS HB3 H 2.927 0.020 2 326 34 34 CYS CA C 61.223 0.400 1 327 34 34 CYS CB C 29.171 0.400 1 328 34 34 CYS N N 114.156 0.400 1 329 35 35 GLY H H 7.781 0.020 1 330 35 35 GLY HA2 H 4.199 0.020 2 331 35 35 GLY HA3 H 3.724 0.020 2 332 35 35 GLY CA C 46.611 0.400 1 333 35 35 GLY N N 106.854 0.400 1 334 36 36 ILE H H 7.726 0.020 1 335 36 36 ILE HA H 4.233 0.020 1 336 36 36 ILE HB H 1.558 0.020 1 337 36 36 ILE HG12 H 1.469 0.020 2 338 36 36 ILE HG13 H 0.754 0.020 2 339 36 36 ILE HG2 H 0.633 0.020 1 340 36 36 ILE HD1 H 0.688 0.020 1 341 36 36 ILE CA C 60.634 0.400 1 342 36 36 ILE CB C 38.775 0.400 1 343 36 36 ILE CG1 C 28.291 0.400 1 344 36 36 ILE CG2 C 17.601 0.400 1 345 36 36 ILE CD1 C 13.862 0.400 1 346 36 36 ILE N N 121.036 0.400 1 347 37 37 SER H H 8.773 0.020 1 348 37 37 SER HA H 4.610 0.020 1 349 37 37 SER HB2 H 4.428 0.020 2 350 37 37 SER HB3 H 3.812 0.020 2 351 37 37 SER CA C 56.936 0.400 1 352 37 37 SER CB C 66.482 0.400 1 353 37 37 SER N N 124.416 0.400 1 354 38 38 GLU H H 8.907 0.020 1 355 38 38 GLU HA H 3.830 0.020 1 356 38 38 GLU HB2 H 2.073 0.020 2 357 38 38 GLU HB3 H 1.969 0.020 2 358 38 38 GLU HG2 H 2.436 0.020 2 359 38 38 GLU HG3 H 2.208 0.020 2 360 38 38 GLU CA C 60.838 0.400 1 361 38 38 GLU CB C 29.232 0.400 1 362 38 38 GLU CG C 37.590 0.400 1 363 38 38 GLU N N 120.224 0.400 1 364 39 39 ALA H H 8.086 0.020 1 365 39 39 ALA HA H 4.034 0.020 1 366 39 39 ALA HB H 1.405 0.020 1 367 39 39 ALA CA C 55.386 0.400 1 368 39 39 ALA CB C 18.254 0.400 1 369 39 39 ALA N N 118.688 0.400 1 370 40 40 GLN H H 7.595 0.020 1 371 40 40 GLN HA H 3.981 0.020 1 372 40 40 GLN HB2 H 2.601 0.020 2 373 40 40 GLN HB3 H 1.584 0.020 2 374 40 40 GLN HG2 H 2.631 0.020 2 375 40 40 GLN HG3 H 2.293 0.020 2 376 40 40 GLN HE21 H 6.946 0.020 2 377 40 40 GLN HE22 H 7.742 0.020 2 378 40 40 GLN CA C 59.875 0.400 1 379 40 40 GLN CB C 30.184 0.400 1 380 40 40 GLN CG C 36.752 0.400 1 381 40 40 GLN N N 117.818 0.400 1 382 40 40 GLN NE2 N 111.682 0.400 1 383 41 41 LEU H H 7.402 0.020 1 384 41 41 LEU HA H 4.028 0.020 1 385 41 41 LEU HB2 H 2.161 0.020 2 386 41 41 LEU HB3 H 1.477 0.020 2 387 41 41 LEU HG H 1.628 0.020 1 388 41 41 LEU HD1 H 0.622 0.020 2 389 41 41 LEU HD2 H -0.203 0.020 2 390 41 41 LEU CA C 56.582 0.400 1 391 41 41 LEU CB C 42.352 0.400 1 392 41 41 LEU CG C 26.234 0.400 1 393 41 41 LEU CD1 C 26.220 0.400 2 394 41 41 LEU CD2 C 23.148 0.400 2 395 41 41 LEU N N 115.183 0.400 1 396 42 42 LYS H H 7.399 0.020 1 397 42 42 LYS HA H 4.668 0.020 1 398 42 42 LYS HB2 H 2.060 0.020 2 399 42 42 LYS HB3 H 1.734 0.020 2 400 42 42 LYS HG2 H 1.779 0.020 2 401 42 42 LYS HG3 H 1.625 0.020 2 402 42 42 LYS HD2 H 1.814 0.020 2 403 42 42 LYS HD3 H 1.814 0.020 2 404 42 42 LYS HE2 H 3.163 0.020 2 405 42 42 LYS HE3 H 2.979 0.020 2 406 42 42 LYS CA C 55.062 0.400 1 407 42 42 LYS CB C 32.042 0.400 1 408 42 42 LYS CG C 23.885 0.400 1 409 42 42 LYS CD C 27.791 0.400 1 410 42 42 LYS CE C 41.747 0.400 1 411 42 42 LYS N N 115.853 0.400 1 412 43 43 ASP H H 7.276 0.020 1 413 43 43 ASP HA H 4.599 0.020 1 414 43 43 ASP HB2 H 3.033 0.020 2 415 43 43 ASP HB3 H 2.903 0.020 2 416 43 43 ASP CA C 54.371 0.400 1 417 43 43 ASP CB C 43.719 0.400 1 418 43 43 ASP N N 121.181 0.400 1 419 44 44 ARG HA H 3.771 0.020 1 420 44 44 ARG HB2 H 1.948 0.020 2 421 44 44 ARG HB3 H 1.905 0.020 2 422 44 44 ARG HG2 H 1.817 0.020 2 423 44 44 ARG HG3 H 1.654 0.020 2 424 44 44 ARG HD2 H 3.320 0.020 2 425 44 44 ARG HD3 H 3.320 0.020 2 426 44 44 ARG CA C 61.165 0.400 1 427 44 44 ARG CB C 30.543 0.400 1 428 44 44 ARG CG C 27.666 0.400 1 429 44 44 ARG CD C 43.827 0.400 1 430 45 45 GLU H H 8.407 0.020 1 431 45 45 GLU HA H 4.273 0.020 1 432 45 45 GLU HB2 H 2.184 0.020 2 433 45 45 GLU HB3 H 2.137 0.020 2 434 45 45 GLU HG2 H 2.380 0.020 2 435 45 45 GLU HG3 H 2.319 0.020 2 436 45 45 GLU CA C 59.493 0.400 1 437 45 45 GLU CB C 29.876 0.400 1 438 45 45 GLU CG C 36.837 0.400 1 439 45 45 GLU N N 117.751 0.400 1 440 46 46 THR H H 8.974 0.020 1 441 46 46 THR HA H 3.841 0.020 1 442 46 46 THR HB H 4.560 0.020 1 443 46 46 THR HG2 H 1.175 0.020 . 444 46 46 THR CA C 67.321 0.400 1 445 46 46 THR CB C 68.156 0.400 1 446 46 46 THR CG2 C 22.771 0.400 1 447 46 46 THR N N 116.994 0.400 1 448 47 47 SER H H 8.708 0.020 1 449 47 47 SER HA H 4.074 0.020 1 450 47 47 SER HB2 H 4.472 0.020 2 451 47 47 SER HB3 H 4.108 0.020 2 452 47 47 SER CA C 63.423 0.400 1 453 47 47 SER CB C 62.888 0.400 1 454 47 47 SER N N 116.278 0.400 1 455 48 48 LYS H H 7.240 0.020 1 456 48 48 LYS HA H 3.712 0.020 1 457 48 48 LYS HB2 H 2.250 0.020 2 458 48 48 LYS HB3 H 2.131 0.020 2 459 48 48 LYS HG2 H 1.496 0.020 2 460 48 48 LYS HG3 H 1.402 0.020 2 461 48 48 LYS HD2 H 1.821 0.020 2 462 48 48 LYS HD3 H 1.586 0.020 2 463 48 48 LYS HE2 H 3.043 0.020 2 464 48 48 LYS HE3 H 3.043 0.020 2 465 48 48 LYS CA C 59.480 0.400 1 466 48 48 LYS CB C 32.541 0.400 1 467 48 48 LYS CG C 25.154 0.400 1 468 48 48 LYS CD C 28.844 0.400 1 469 48 48 LYS CE C 42.646 0.400 1 470 48 48 LYS N N 124.024 0.400 1 471 49 49 VAL H H 7.175 0.020 1 472 49 49 VAL HA H 3.773 0.020 1 473 49 49 VAL HB H 2.139 0.020 1 474 49 49 VAL HG1 H 0.963 0.020 2 475 49 49 VAL HG2 H 0.534 0.020 2 476 49 49 VAL CA C 66.003 0.400 1 477 49 49 VAL CB C 31.694 0.400 1 478 49 49 VAL CG1 C 22.506 0.400 2 479 49 49 VAL CG2 C 22.171 0.400 2 480 49 49 VAL N N 118.732 0.400 1 481 50 50 ILE H H 7.641 0.020 1 482 50 50 ILE HA H 3.470 0.020 1 483 50 50 ILE HB H 1.950 0.020 1 484 50 50 ILE HG12 H 1.914 0.020 2 485 50 50 ILE HG13 H 0.661 0.020 2 486 50 50 ILE HG2 H 0.748 0.020 1 487 50 50 ILE HD1 H 0.507 0.020 1 488 50 50 ILE CA C 66.399 0.400 1 489 50 50 ILE CB C 38.760 0.400 1 490 50 50 ILE CG1 C 30.732 0.400 1 491 50 50 ILE CG2 C 19.311 0.400 1 492 50 50 ILE CD1 C 14.848 0.400 1 493 50 50 ILE N N 119.959 0.400 1 494 51 51 TYR H H 8.987 0.020 1 495 51 51 TYR HA H 3.769 0.020 1 496 51 51 TYR HB2 H 1.936 0.020 2 497 51 51 TYR HB3 H 1.756 0.020 2 498 51 51 TYR HD1 H 6.301 0.020 3 499 51 51 TYR HD2 H 6.301 0.020 3 500 51 51 TYR HE1 H 6.596 0.020 3 501 51 51 TYR HE2 H 6.596 0.020 3 502 51 51 TYR CA C 62.919 0.400 1 503 51 51 TYR CB C 37.249 0.400 1 504 51 51 TYR CD1 C 132.601 0.400 3 505 51 51 TYR CE1 C 117.852 0.400 3 506 51 51 TYR N N 121.750 0.400 1 507 52 52 ASP H H 8.488 0.020 1 508 52 52 ASP HA H 4.104 0.020 1 509 52 52 ASP HB2 H 2.864 0.020 2 510 52 52 ASP HB3 H 2.633 0.020 2 511 52 52 ASP CA C 57.434 0.400 1 512 52 52 ASP CB C 40.679 0.400 1 513 52 52 ASP N N 118.156 0.400 1 514 53 53 PHE H H 7.294 0.020 1 515 53 53 PHE HA H 3.612 0.020 1 516 53 53 PHE HB2 H 3.124 0.020 2 517 53 53 PHE HB3 H 2.022 0.020 2 518 53 53 PHE HD1 H 6.601 0.020 3 519 53 53 PHE HD2 H 6.601 0.020 3 520 53 53 PHE HE1 H 7.002 0.020 3 521 53 53 PHE HE2 H 7.002 0.020 3 522 53 53 PHE HZ H 7.203 0.020 1 523 53 53 PHE CA C 61.888 0.400 1 524 53 53 PHE CB C 38.478 0.400 1 525 53 53 PHE CD1 C 131.803 0.400 3 526 53 53 PHE CE1 C 130.779 0.400 3 527 53 53 PHE CZ C 129.700 0.400 1 528 53 53 PHE N N 118.287 0.400 1 529 54 54 ILE H H 7.949 0.020 1 530 54 54 ILE HA H 3.286 0.020 1 531 54 54 ILE HB H 1.995 0.020 1 532 54 54 ILE HG12 H 1.809 0.020 2 533 54 54 ILE HG13 H 1.387 0.020 2 534 54 54 ILE HG2 H 0.780 0.020 1 535 54 54 ILE HD1 H 0.976 0.020 1 536 54 54 ILE CA C 64.047 0.400 1 537 54 54 ILE CB C 37.125 0.400 1 538 54 54 ILE CG1 C 28.165 0.400 1 539 54 54 ILE CG2 C 17.470 0.400 1 540 54 54 ILE CD1 C 13.260 0.400 1 541 54 54 ILE N N 121.343 0.400 1 542 55 55 GLU H H 8.353 0.020 1 543 55 55 GLU HA H 3.747 0.020 1 544 55 55 GLU HB2 H 1.750 0.020 2 545 55 55 GLU HB3 H 1.535 0.020 2 546 55 55 GLU HG2 H 1.944 0.020 2 547 55 55 GLU HG3 H 1.830 0.020 2 548 55 55 GLU CA C 59.405 0.400 1 549 55 55 GLU CB C 29.718 0.400 1 550 55 55 GLU CG C 36.576 0.400 1 551 55 55 GLU N N 120.391 0.400 1 552 56 56 LYS H H 7.777 0.020 1 553 56 56 LYS HA H 4.034 0.020 1 554 56 56 LYS HB2 H 1.753 0.020 2 555 56 56 LYS HB3 H 1.678 0.020 2 556 56 56 LYS HG2 H 1.394 0.020 2 557 56 56 LYS HG3 H 1.394 0.020 2 558 56 56 LYS HD2 H 1.583 0.020 2 559 56 56 LYS HD3 H 1.583 0.020 2 560 56 56 LYS HE2 H 2.942 0.020 2 561 56 56 LYS HE3 H 2.942 0.020 2 562 56 56 LYS CA C 58.327 0.400 1 563 56 56 LYS CB C 32.598 0.400 1 564 56 56 LYS CG C 25.179 0.400 1 565 56 56 LYS CD C 29.265 0.400 1 566 56 56 LYS CE C 42.257 0.400 1 567 56 56 LYS N N 118.327 0.400 1 568 57 57 THR H H 7.488 0.020 1 569 57 57 THR HA H 3.980 0.020 1 570 57 57 THR HB H 3.783 0.020 1 571 57 57 THR HG2 H 0.838 0.020 . 572 57 57 THR CA C 63.471 0.400 1 573 57 57 THR CB C 69.515 0.400 1 574 57 57 THR CG2 C 21.455 0.400 1 575 57 57 THR N N 112.519 0.400 1 576 58 58 GLY H H 7.663 0.020 1 577 58 58 GLY HA2 H 4.083 0.020 2 578 58 58 GLY HA3 H 3.770 0.020 2 579 58 58 GLY CA C 45.362 0.400 1 580 58 58 GLY N N 108.258 0.400 1 581 59 59 GLY H H 8.089 0.020 1 582 59 59 GLY HA2 H 4.085 0.020 2 583 59 59 GLY HA3 H 3.668 0.020 2 584 59 59 GLY CA C 45.197 0.400 1 585 59 59 GLY N N 108.559 0.400 1 586 60 60 VAL H H 8.238 0.020 1 587 60 60 VAL HA H 3.842 0.020 1 588 60 60 VAL HB H 2.043 0.020 1 589 60 60 VAL HG1 H 0.902 0.020 2 590 60 60 VAL HG2 H 0.902 0.020 2 591 60 60 VAL CA C 63.930 0.400 1 592 60 60 VAL CB C 32.561 0.400 1 593 60 60 VAL CG1 C 21.523 0.400 2 594 60 60 VAL CG2 C 21.620 0.400 2 595 60 60 VAL N N 118.541 0.400 1 596 61 61 GLU H H 8.424 0.020 1 597 61 61 GLU HA H 4.115 0.020 1 598 61 61 GLU HB2 H 2.012 0.020 2 599 61 61 GLU HB3 H 1.911 0.020 2 600 61 61 GLU HG2 H 2.265 0.020 2 601 61 61 GLU HG3 H 2.265 0.020 2 602 61 61 GLU CA C 57.782 0.400 1 603 61 61 GLU CB C 29.964 0.400 1 604 61 61 GLU CG C 36.648 0.400 1 605 61 61 GLU N N 121.432 0.400 1 606 62 62 ALA H H 7.848 0.020 1 607 62 62 ALA HA H 4.259 0.020 1 608 62 62 ALA HB H 1.336 0.020 1 609 62 62 ALA CA C 53.116 0.400 1 610 62 62 ALA CB C 19.474 0.400 1 611 62 62 ALA N N 122.910 0.400 1 612 63 63 VAL H H 7.784 0.020 1 613 63 63 VAL HA H 3.997 0.020 1 614 63 63 VAL HB H 2.132 0.020 1 615 63 63 VAL HG1 H 0.897 0.020 2 616 63 63 VAL HG2 H 0.897 0.020 2 617 63 63 VAL CA C 62.868 0.400 1 618 63 63 VAL CB C 32.433 0.400 1 619 63 63 VAL CG1 C 21.386 0.400 2 620 63 63 VAL CG2 C 21.540 0.400 2 621 63 63 VAL N N 117.033 0.400 1 622 64 64 LYS H H 7.874 0.020 1 623 64 64 LYS HA H 4.292 0.020 1 624 64 64 LYS HB2 H 1.857 0.020 2 625 64 64 LYS HB3 H 1.699 0.020 2 626 64 64 LYS HG2 H 1.473 0.020 2 627 64 64 LYS HG3 H 1.381 0.020 2 628 64 64 LYS HD2 H 1.637 0.020 2 629 64 64 LYS HD3 H 1.637 0.020 2 630 64 64 LYS HE2 H 2.930 0.020 2 631 64 64 LYS HE3 H 2.930 0.020 2 632 64 64 LYS CA C 56.524 0.400 1 633 64 64 LYS CB C 33.491 0.400 1 634 64 64 LYS CG C 25.042 0.400 1 635 64 64 LYS CD C 29.401 0.400 1 636 64 64 LYS CE C 42.214 0.400 1 637 64 64 LYS N N 122.623 0.400 1 638 65 65 ASN H H 7.856 0.020 1 639 65 65 ASN HA H 4.466 0.020 1 640 65 65 ASN HB2 H 2.742 0.020 2 641 65 65 ASN HB3 H 2.647 0.020 2 642 65 65 ASN CA C 55.135 0.400 1 643 65 65 ASN CB C 40.784 0.400 1 644 65 65 ASN N N 125.048 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 80 1 GLY HA2 H 3.820 0.020 2 2 80 1 GLY HA3 H 3.820 0.020 2 3 80 1 GLY CA C 45.159 0.400 1 4 81 2 SER HA H 4.517 0.020 1 5 81 2 SER HB2 H 3.844 0.020 2 6 81 2 SER HB3 H 3.844 0.020 2 7 81 2 SER CA C 59.449 0.400 1 8 81 2 SER CB C 65.169 0.400 1 9 82 3 HIS HA H 4.621 0.020 1 10 82 3 HIS HB2 H 3.131 0.020 2 11 82 3 HIS HB3 H 3.066 0.020 2 12 82 3 HIS HD2 H 6.994 0.020 1 13 82 3 HIS HE1 H 7.846 0.020 1 14 82 3 HIS CA C 57.727 0.400 1 15 82 3 HIS CB C 32.150 0.400 1 16 82 3 HIS CD2 C 120.885 0.400 1 17 82 3 HIS CE1 C 139.650 0.400 1 18 83 4 MET H H 8.267 0.020 1 19 83 4 MET HA H 4.438 0.020 1 20 83 4 MET HB2 H 2.053 0.020 2 21 83 4 MET HB3 H 1.919 0.020 2 22 83 4 MET HG2 H 2.448 0.020 2 23 83 4 MET HG3 H 2.349 0.020 2 24 83 4 MET HE H 2.055 0.020 . 25 83 4 MET CA C 56.560 0.400 1 26 83 4 MET CB C 33.980 0.400 1 27 83 4 MET CG C 33.412 0.400 1 28 83 4 MET CE C 18.352 0.400 1 29 83 4 MET N N 121.281 0.400 1 30 84 5 LYS H H 8.733 0.020 1 31 84 5 LYS N N 122.124 0.400 1 32 86 7 GLN HA H 4.374 0.020 1 33 86 7 GLN HB2 H 2.054 0.020 2 34 86 7 GLN HB3 H 2.054 0.020 2 35 86 7 GLN HG2 H 2.370 0.020 2 36 86 7 GLN HG3 H 2.300 0.020 2 37 86 7 GLN CA C 57.074 0.400 1 38 86 7 GLN CB C 32.311 0.400 1 39 86 7 GLN CG C 35.742 0.400 1 40 87 8 LYS H H 8.556 0.020 1 41 87 8 LYS HA H 5.457 0.020 1 42 87 8 LYS HB2 H 1.689 0.020 2 43 87 8 LYS HB3 H 1.598 0.020 2 44 87 8 LYS HG2 H 1.515 0.020 2 45 87 8 LYS HG3 H 1.367 0.020 2 46 87 8 LYS HD2 H 1.520 0.020 2 47 87 8 LYS HD3 H 1.520 0.020 2 48 87 8 LYS HE2 H 2.919 0.020 2 49 87 8 LYS HE3 H 2.919 0.020 2 50 87 8 LYS CA C 55.907 0.400 1 51 87 8 LYS CB C 38.153 0.400 1 52 87 8 LYS CG C 26.851 0.400 1 53 87 8 LYS CD C 30.598 0.400 1 54 87 8 LYS CE C 43.556 0.400 1 55 87 8 LYS N N 120.679 0.400 1 56 88 9 VAL H H 9.089 0.020 1 57 88 9 VAL HA H 4.988 0.020 1 58 88 9 VAL HB H 1.961 0.020 1 59 88 9 VAL HG1 H 0.842 0.020 2 60 88 9 VAL HG2 H 0.625 0.020 2 61 88 9 VAL CA C 59.313 0.400 1 62 88 9 VAL CB C 36.466 0.400 1 63 88 9 VAL CG1 C 23.151 0.400 2 64 88 9 VAL CG2 C 20.623 0.400 2 65 88 9 VAL N N 111.143 0.400 1 66 89 10 LYS H H 8.986 0.020 1 67 89 10 LYS HA H 5.344 0.020 1 68 89 10 LYS HB2 H 1.645 0.020 2 69 89 10 LYS HB3 H 1.504 0.020 2 70 89 10 LYS HG2 H 1.342 0.020 2 71 89 10 LYS HG3 H 1.187 0.020 2 72 89 10 LYS HD2 H 1.588 0.020 2 73 89 10 LYS HD3 H 1.588 0.020 2 74 89 10 LYS HE2 H 2.853 0.020 2 75 89 10 LYS HE3 H 2.853 0.020 2 76 89 10 LYS CA C 54.125 0.400 1 77 89 10 LYS CB C 37.055 0.400 1 78 89 10 LYS CG C 25.864 0.400 1 79 89 10 LYS CD C 30.721 0.400 1 80 89 10 LYS CE C 43.114 0.400 1 81 89 10 LYS N N 120.057 0.400 1 82 90 11 THR H H 9.126 0.020 1 83 90 11 THR HA H 4.473 0.020 1 84 90 11 THR HB H 4.441 0.020 1 85 90 11 THR HG2 H -0.134 0.020 . 86 90 11 THR CA C 62.181 0.400 1 87 90 11 THR CB C 70.653 0.400 1 88 90 11 THR CG2 C 22.962 0.400 1 89 90 11 THR N N 117.007 0.400 1 90 91 12 ILE H H 9.232 0.020 1 91 91 12 ILE HA H 4.389 0.020 1 92 91 12 ILE HB H 1.884 0.020 1 93 91 12 ILE HG12 H 1.087 0.020 2 94 91 12 ILE HG13 H 0.739 0.020 2 95 91 12 ILE HG2 H 0.662 0.020 1 96 91 12 ILE HD1 H 0.802 0.020 1 97 91 12 ILE CA C 62.022 0.400 1 98 91 12 ILE CB C 40.215 0.400 1 99 91 12 ILE CG1 C 28.087 0.400 1 100 91 12 ILE CG2 C 19.667 0.400 1 101 91 12 ILE CD1 C 14.979 0.400 1 102 91 12 ILE N N 118.031 0.400 1 103 92 13 PHE H H 7.871 0.020 1 104 92 13 PHE HA H 4.902 0.020 1 105 92 13 PHE HB2 H 2.857 0.020 2 106 92 13 PHE HB3 H 2.515 0.020 2 107 92 13 PHE HD1 H 7.136 0.020 3 108 92 13 PHE HD2 H 7.136 0.020 3 109 92 13 PHE HE1 H 7.328 0.020 3 110 92 13 PHE HE2 H 7.328 0.020 3 111 92 13 PHE HZ H 6.958 0.020 1 112 92 13 PHE CA C 57.117 0.400 1 113 92 13 PHE CB C 43.870 0.400 1 114 92 13 PHE CD1 C 133.485 0.400 3 115 92 13 PHE CE1 C 132.519 0.400 3 116 92 13 PHE CZ C 133.244 0.400 1 117 92 13 PHE N N 120.461 0.400 1 118 93 14 PRO HA H 4.674 0.020 1 119 93 14 PRO HB2 H 2.425 0.020 2 120 93 14 PRO HB3 H 2.091 0.020 2 121 93 14 PRO HG2 H 2.054 0.020 2 122 93 14 PRO HG3 H 2.010 0.020 2 123 93 14 PRO HD2 H 3.602 0.020 2 124 93 14 PRO HD3 H 3.144 0.020 2 125 93 14 PRO CA C 63.984 0.400 1 126 93 14 PRO CB C 33.838 0.400 1 127 93 14 PRO CG C 28.328 0.400 1 128 93 14 PRO CD C 51.182 0.400 1 129 94 15 HIS H H 8.331 0.020 1 130 94 15 HIS HA H 4.888 0.020 1 131 94 15 HIS HB2 H 2.637 0.020 2 132 94 15 HIS HB3 H 1.334 0.020 2 133 94 15 HIS HD2 H 6.759 0.020 1 134 94 15 HIS HE1 H 7.725 0.020 1 135 94 15 HIS CA C 57.671 0.400 1 136 94 15 HIS CB C 34.160 0.400 1 137 94 15 HIS CD2 C 129.224 0.400 1 138 94 15 HIS CE1 C 137.136 0.400 1 139 94 15 HIS N N 118.352 0.400 1 140 95 16 THR H H 8.347 0.020 1 141 95 16 THR HA H 4.478 0.020 1 142 95 16 THR HB H 4.002 0.020 1 143 95 16 THR HG2 H 1.154 0.020 . 144 95 16 THR CA C 61.132 0.400 1 145 95 16 THR CB C 71.183 0.400 1 146 95 16 THR CG2 C 22.364 0.400 1 147 95 16 THR N N 121.883 0.400 1 148 96 17 ALA H H 8.400 0.020 1 149 96 17 ALA HA H 3.962 0.020 1 150 96 17 ALA HB H 1.358 0.020 1 151 96 17 ALA CA C 54.543 0.400 1 152 96 17 ALA CB C 21.980 0.400 1 153 96 17 ALA N N 127.883 0.400 1 154 97 18 GLY H H 8.182 0.020 1 155 97 18 GLY HA2 H 3.928 0.020 2 156 97 18 GLY HA3 H 3.696 0.020 2 157 97 18 GLY CA C 47.376 0.400 1 158 97 18 GLY N N 105.961 0.400 1 159 98 19 SER HA H 4.423 0.020 1 160 98 19 SER HB2 H 4.072 0.020 2 161 98 19 SER HB3 H 3.919 0.020 2 162 98 19 SER CA C 59.707 0.400 1 163 98 19 SER CB C 64.526 0.400 1 164 99 20 ASN H H 7.717 0.020 1 165 99 20 ASN HB2 H 3.269 0.020 2 166 99 20 ASN HB3 H 2.904 0.020 2 167 99 20 ASN HD21 H 8.157 0.020 2 168 99 20 ASN HD22 H 7.394 0.020 2 169 99 20 ASN CB C 39.892 0.400 1 170 99 20 ASN N N 119.786 0.400 1 171 99 20 ASN ND2 N 113.327 0.400 1 172 100 21 LYS HA H 4.398 0.020 1 173 100 21 LYS HB2 H 2.132 0.020 2 174 100 21 LYS HB3 H 1.953 0.020 2 175 100 21 LYS HG2 H 1.660 0.020 2 176 100 21 LYS HG3 H 1.627 0.020 2 177 100 21 LYS HD2 H 1.787 0.020 2 178 100 21 LYS HD3 H 1.787 0.020 2 179 100 21 LYS HE2 H 3.101 0.020 2 180 100 21 LYS HE3 H 3.101 0.020 2 181 100 21 LYS CA C 59.034 0.400 1 182 100 21 LYS CB C 33.383 0.400 1 183 100 21 LYS CG C 26.249 0.400 1 184 100 21 LYS CD C 30.060 0.400 1 185 100 21 LYS CE C 43.374 0.400 1 186 101 22 THR H H 8.538 0.020 1 187 101 22 THR HA H 4.673 0.020 1 188 101 22 THR HB H 4.550 0.020 1 189 101 22 THR HG2 H 1.357 0.020 . 190 101 22 THR CA C 64.238 0.400 1 191 101 22 THR CB C 70.816 0.400 1 192 101 22 THR CG2 C 23.534 0.400 1 193 101 22 THR N N 108.835 0.400 1 194 102 23 LEU H H 7.403 0.020 1 195 102 23 LEU HA H 5.515 0.020 1 196 102 23 LEU HB2 H 2.127 0.020 2 197 102 23 LEU HB3 H 1.640 0.020 2 198 102 23 LEU HG H 1.806 0.020 1 199 102 23 LEU HD1 H 1.292 0.020 2 200 102 23 LEU HD2 H 0.912 0.020 2 201 102 23 LEU CA C 54.647 0.400 1 202 102 23 LEU CB C 45.297 0.400 1 203 102 23 LEU CG C 28.984 0.400 1 204 102 23 LEU CD1 C 27.177 0.400 2 205 102 23 LEU CD2 C 25.243 0.400 2 206 102 23 LEU N N 119.302 0.400 1 207 103 24 LEU H H 8.731 0.020 1 208 103 24 LEU HA H 4.636 0.020 1 209 103 24 LEU HB2 H 1.888 0.020 2 210 103 24 LEU HB3 H 0.935 0.020 2 211 103 24 LEU HG H 1.722 0.020 1 212 103 24 LEU HD1 H 0.739 0.020 2 213 103 24 LEU HD2 H 0.893 0.020 2 214 103 24 LEU CA C 54.580 0.400 1 215 103 24 LEU CB C 46.755 0.400 1 216 103 24 LEU CG C 28.147 0.400 1 217 103 24 LEU CD1 C 27.744 0.400 2 218 103 24 LEU CD2 C 25.780 0.400 2 219 103 24 LEU N N 121.462 0.400 1 220 104 25 SER H H 8.498 0.020 1 221 104 25 SER HA H 4.821 0.020 1 222 104 25 SER HB2 H 4.025 0.020 2 223 104 25 SER HB3 H 3.796 0.020 2 224 104 25 SER CA C 59.351 0.400 1 225 104 25 SER CB C 65.905 0.400 1 226 104 25 SER N N 121.944 0.400 1 227 105 26 PHE H H 8.854 0.020 1 228 105 26 PHE HA H 4.898 0.020 1 229 105 26 PHE HB2 H 3.741 0.020 2 230 105 26 PHE HB3 H 3.554 0.020 2 231 105 26 PHE HD1 H 6.848 0.020 3 232 105 26 PHE HD2 H 6.848 0.020 3 233 105 26 PHE HZ H 6.774 0.020 1 234 105 26 PHE CA C 57.327 0.400 1 235 105 26 PHE CB C 41.642 0.400 1 236 105 26 PHE CD1 C 134.749 0.400 3 237 105 26 PHE CZ C 131.951 0.400 1 238 105 26 PHE N N 114.241 0.400 1 239 106 27 ALA H H 8.727 0.020 1 240 106 27 ALA HA H 4.794 0.020 1 241 106 27 ALA HB H 1.552 0.020 1 242 106 27 ALA CA C 51.347 0.400 1 243 106 27 ALA CB C 21.878 0.400 1 244 106 27 ALA N N 124.131 0.400 1 245 107 28 GLN H H 8.865 0.020 1 246 107 28 GLN HA H 3.648 0.020 1 247 107 28 GLN HB2 H 1.941 0.020 2 248 107 28 GLN HB3 H 1.683 0.020 2 249 107 28 GLN HG2 H 2.148 0.020 2 250 107 28 GLN HG3 H 1.955 0.020 2 251 107 28 GLN HE21 H 7.345 0.020 2 252 107 28 GLN HE22 H 6.853 0.020 2 253 107 28 GLN CA C 58.943 0.400 1 254 107 28 GLN CB C 30.110 0.400 1 255 107 28 GLN CG C 34.730 0.400 1 256 107 28 GLN N N 120.679 0.400 1 257 107 28 GLN NE2 N 110.724 0.400 1 258 108 29 GLY H H 8.285 0.020 1 259 108 29 GLY HA2 H 4.295 0.020 2 260 108 29 GLY HA3 H 3.488 0.020 2 261 108 29 GLY CA C 46.644 0.400 1 262 108 29 GLY N N 116.466 0.400 1 263 109 30 ASP H H 7.521 0.020 1 264 109 30 ASP HA H 4.658 0.020 1 265 109 30 ASP HB2 H 2.601 0.020 2 266 109 30 ASP HB3 H 2.266 0.020 2 267 109 30 ASP CA C 55.236 0.400 1 268 109 30 ASP CB C 43.338 0.400 1 269 109 30 ASP N N 122.016 0.400 1 270 110 31 VAL H H 8.018 0.020 1 271 110 31 VAL HA H 4.783 0.020 1 272 110 31 VAL HB H 1.722 0.020 1 273 110 31 VAL HG1 H 0.837 0.020 2 274 110 31 VAL HG2 H 0.838 0.020 2 275 110 31 VAL CA C 62.949 0.400 1 276 110 31 VAL CB C 34.657 0.400 1 277 110 31 VAL CG1 C 24.053 0.400 2 278 110 31 VAL CG2 C 23.183 0.400 2 279 110 31 VAL N N 118.857 0.400 1 280 111 32 ILE H H 8.476 0.020 1 281 111 32 ILE HA H 4.334 0.020 1 282 111 32 ILE HB H 1.169 0.020 1 283 111 32 ILE HG12 H 0.460 0.020 2 284 111 32 ILE HG13 H 0.402 0.020 2 285 111 32 ILE HG2 H 0.348 0.020 1 286 111 32 ILE HD1 H -0.367 0.020 1 287 111 32 ILE CA C 59.252 0.400 1 288 111 32 ILE CB C 42.469 0.400 1 289 111 32 ILE CG1 C 28.614 0.400 1 290 111 32 ILE CG2 C 18.720 0.400 1 291 111 32 ILE CD1 C 14.752 0.400 1 292 111 32 ILE N N 125.937 0.400 1 293 112 33 THR H H 9.016 0.020 1 294 112 33 THR HA H 4.479 0.020 1 295 112 33 THR HB H 3.974 0.020 1 296 112 33 THR HG2 H 1.119 0.020 . 297 112 33 THR CA C 64.689 0.400 1 298 112 33 THR CB C 70.898 0.400 1 299 112 33 THR CG2 C 22.875 0.400 1 300 112 33 THR N N 123.388 0.400 1 301 113 34 LEU H H 9.040 0.020 1 302 113 34 LEU HA H 4.349 0.020 1 303 113 34 LEU HB2 H 1.445 0.020 2 304 113 34 LEU HB3 H 2.056 0.020 2 305 113 34 LEU HG H 1.693 0.020 1 306 113 34 LEU HD1 H 0.922 0.020 2 307 113 34 LEU HD2 H 0.956 0.020 2 308 113 34 LEU CA C 56.896 0.400 1 309 113 34 LEU CB C 42.748 0.400 1 310 113 34 LEU CG C 28.382 0.400 1 311 113 34 LEU CD1 C 26.600 0.400 2 312 113 34 LEU CD2 C 25.821 0.400 2 313 113 34 LEU N N 125.877 0.400 1 314 114 35 LEU H H 8.512 0.020 1 315 114 35 LEU HA H 4.665 0.020 1 316 114 35 LEU HB2 H 1.747 0.020 2 317 114 35 LEU HB3 H 1.521 0.020 2 318 114 35 LEU HG H 1.555 0.020 1 319 114 35 LEU HD1 H 0.729 0.020 2 320 114 35 LEU HD2 H 0.833 0.020 2 321 114 35 LEU CA C 55.922 0.400 1 322 114 35 LEU CB C 45.008 0.400 1 323 114 35 LEU CG C 28.670 0.400 1 324 114 35 LEU CD1 C 26.755 0.400 2 325 114 35 LEU CD2 C 23.615 0.400 2 326 114 35 LEU N N 120.559 0.400 1 327 115 36 ILE H H 7.395 0.020 1 328 115 36 ILE HA H 4.796 0.020 1 329 115 36 ILE HB H 2.140 0.020 1 330 115 36 ILE HG12 H 1.483 0.020 2 331 115 36 ILE HG13 H 1.158 0.020 2 332 115 36 ILE HG2 H 1.045 0.020 1 333 115 36 ILE HD1 H 1.002 0.020 1 334 115 36 ILE CA C 59.382 0.400 1 335 115 36 ILE CB C 41.396 0.400 1 336 115 36 ILE CG1 C 26.949 0.400 1 337 115 36 ILE CG2 C 19.165 0.400 1 338 115 36 ILE CD1 C 15.587 0.400 1 339 115 36 ILE N N 114.097 0.400 1 340 116 37 PRO HA H 4.502 0.020 1 341 116 37 PRO HB2 H 2.187 0.020 2 342 116 37 PRO HB3 H 2.080 0.020 2 343 116 37 PRO HG2 H 2.040 0.020 2 344 116 37 PRO HG3 H 2.040 0.020 2 345 116 37 PRO HD2 H 3.950 0.020 2 346 116 37 PRO HD3 H 3.655 0.020 2 347 116 37 PRO CA C 65.169 0.400 1 348 116 37 PRO CB C 33.506 0.400 1 349 116 37 PRO CG C 28.165 0.400 1 350 116 37 PRO CD C 52.045 0.400 1 351 117 38 GLU H H 7.112 0.020 1 352 117 38 GLU HA H 4.542 0.020 1 353 117 38 GLU HB2 H 2.070 0.020 2 354 117 38 GLU HB3 H 1.978 0.020 2 355 117 38 GLU HG2 H 2.305 0.020 2 356 117 38 GLU HG3 H 2.224 0.020 2 357 117 38 GLU CA C 56.481 0.400 1 358 117 38 GLU CB C 33.195 0.400 1 359 117 38 GLU CG C 37.138 0.400 1 360 117 38 GLU N N 115.389 0.400 1 361 118 39 GLU H H 8.468 0.020 1 362 118 39 GLU HA H 4.591 0.020 1 363 118 39 GLU HB2 H 1.900 0.020 2 364 118 39 GLU HB3 H 1.900 0.020 2 365 118 39 GLU HG2 H 2.204 0.020 2 366 118 39 GLU HG3 H 2.156 0.020 2 367 118 39 GLU CA C 57.038 0.400 1 368 118 39 GLU CB C 32.649 0.400 1 369 118 39 GLU CG C 36.953 0.400 1 370 118 39 GLU N N 120.659 0.400 1 371 119 40 LYS H H 9.234 0.020 1 372 119 40 LYS HA H 4.690 0.020 1 373 119 40 LYS HB2 H 1.713 0.020 2 374 119 40 LYS HB3 H 1.713 0.020 2 375 119 40 LYS HG2 H 1.393 0.020 2 376 119 40 LYS HG3 H 1.393 0.020 2 377 119 40 LYS HD2 H 1.600 0.020 2 378 119 40 LYS HD3 H 1.600 0.020 2 379 119 40 LYS CA C 55.575 0.400 1 380 119 40 LYS CB C 34.132 0.400 1 381 119 40 LYS CG C 25.576 0.400 1 382 119 40 LYS CD C 30.047 0.400 1 383 119 40 LYS N N 122.847 0.400 1 384 120 41 ASP H H 9.184 0.020 1 385 120 41 ASP HA H 4.285 0.020 1 386 120 41 ASP HB2 H 3.028 0.020 2 387 120 41 ASP HB3 H 2.605 0.020 2 388 120 41 ASP CA C 56.698 0.400 1 389 120 41 ASP CB C 41.456 0.400 1 390 120 41 ASP N N 125.455 0.400 1 391 121 42 GLY H H 7.903 0.020 1 392 121 42 GLY HA2 H 4.021 0.020 2 393 121 42 GLY HA3 H 3.640 0.020 2 394 121 42 GLY CA C 46.358 0.400 1 395 121 42 GLY N N 100.302 0.400 1 396 122 43 TRP H H 8.167 0.020 1 397 122 43 TRP HA H 5.086 0.020 1 398 122 43 TRP HB2 H 3.411 0.020 2 399 122 43 TRP HB3 H 3.311 0.020 2 400 122 43 TRP HD1 H 7.228 0.020 1 401 122 43 TRP HE1 H 9.962 0.020 1 402 122 43 TRP HE3 H 7.207 0.020 1 403 122 43 TRP HZ2 H 6.585 0.020 1 404 122 43 TRP HZ3 H 6.784 0.020 1 405 122 43 TRP HH2 H 7.310 0.020 1 406 122 43 TRP CA C 57.450 0.400 1 407 122 43 TRP CB C 33.216 0.400 1 408 122 43 TRP CD1 C 130.729 0.400 1 409 122 43 TRP CE3 C 119.919 0.400 1 410 122 43 TRP CZ2 C 116.295 0.400 1 411 122 43 TRP CZ3 C 121.529 0.400 1 412 122 43 TRP CH2 C 124.763 0.400 1 413 122 43 TRP N N 122.145 0.400 1 414 122 43 TRP NE1 N 130.099 0.400 1 415 123 44 LEU H H 9.046 0.020 1 416 123 44 LEU HA H 4.796 0.020 1 417 123 44 LEU HB2 H 0.592 0.020 2 418 123 44 LEU HB3 H 0.921 0.020 2 419 123 44 LEU HG H 1.306 0.020 1 420 123 44 LEU HD1 H 0.848 0.020 2 421 123 44 LEU HD2 H 0.883 0.020 2 422 123 44 LEU CA C 54.105 0.400 1 423 123 44 LEU CB C 49.048 0.400 1 424 123 44 LEU CG C 28.887 0.400 1 425 123 44 LEU CD1 C 27.097 0.400 2 426 123 44 LEU CD2 C 24.047 0.400 2 427 123 44 LEU N N 120.619 0.400 1 428 124 45 TYR H H 6.808 0.020 1 429 124 45 TYR HA H 4.595 0.020 1 430 124 45 TYR HB2 H 1.820 0.020 2 431 124 45 TYR HB3 H 0.195 0.020 2 432 124 45 TYR HD1 H 5.605 0.020 3 433 124 45 TYR HD2 H 5.605 0.020 3 434 124 45 TYR HE1 H 6.347 0.020 3 435 124 45 TYR HE2 H 6.347 0.020 3 436 124 45 TYR CA C 57.330 0.400 1 437 124 45 TYR CB C 41.183 0.400 1 438 124 45 TYR CD1 C 133.968 0.400 3 439 124 45 TYR CE1 C 118.058 0.400 3 440 124 45 TYR N N 117.790 0.400 1 441 125 46 GLY H H 7.680 0.020 1 442 125 46 GLY HA2 H 4.339 0.020 2 443 125 46 GLY HA3 H 3.795 0.020 2 444 125 46 GLY CA C 46.960 0.400 1 445 125 46 GLY N N 111.712 0.400 1 446 126 47 GLU H H 8.879 0.020 1 447 126 47 GLU HA H 5.165 0.020 1 448 126 47 GLU HB2 H 1.922 0.020 2 449 126 47 GLU HB3 H 1.717 0.020 2 450 126 47 GLU HG2 H 1.897 0.020 2 451 126 47 GLU HG3 H 1.897 0.020 2 452 126 47 GLU CA C 54.185 0.400 1 453 126 47 GLU CB C 36.755 0.400 1 454 126 47 GLU CG C 38.836 0.400 1 455 126 47 GLU N N 117.710 0.400 1 456 127 48 HIS H H 9.307 0.020 1 457 127 48 HIS HA H 4.107 0.020 1 458 127 48 HIS HB2 H 3.683 0.020 2 459 127 48 HIS HB3 H 2.931 0.020 2 460 127 48 HIS HD2 H 7.075 0.020 1 461 127 48 HIS HE1 H 7.850 0.020 1 462 127 48 HIS CA C 59.786 0.400 1 463 127 48 HIS CB C 34.126 0.400 1 464 127 48 HIS CD2 C 118.186 0.400 1 465 127 48 HIS CE1 C 141.093 0.400 1 466 127 48 HIS N N 128.746 0.400 1 467 128 49 ASP H H 8.353 0.020 1 468 128 49 ASP HA H 4.512 0.020 1 469 128 49 ASP HB2 H 2.583 0.020 2 470 128 49 ASP HB3 H 2.528 0.020 2 471 128 49 ASP CA C 58.994 0.400 1 472 128 49 ASP CB C 41.047 0.400 1 473 128 49 ASP N N 127.923 0.400 1 474 129 50 VAL H H 9.361 0.020 1 475 129 50 VAL HA H 4.237 0.020 1 476 129 50 VAL HB H 2.200 0.020 1 477 129 50 VAL HG1 H 1.097 0.020 2 478 129 50 VAL HG2 H 0.990 0.020 2 479 129 50 VAL CA C 65.968 0.400 1 480 129 50 VAL CB C 34.575 0.400 1 481 129 50 VAL CG1 C 23.162 0.400 2 482 129 50 VAL CG2 C 22.324 0.400 2 483 129 50 VAL N N 119.937 0.400 1 484 130 51 SER H H 9.363 0.020 1 485 130 51 SER HA H 4.240 0.020 1 486 130 51 SER HB2 H 3.993 0.020 2 487 130 51 SER HB3 H 3.627 0.020 2 488 130 51 SER CA C 60.835 0.400 1 489 130 51 SER CB C 65.268 0.400 1 490 130 51 SER N N 117.409 0.400 1 491 131 52 LYS H H 8.200 0.020 1 492 131 52 LYS HA H 4.196 0.020 1 493 131 52 LYS HB2 H 2.323 0.020 2 494 131 52 LYS HB3 H 2.035 0.020 2 495 131 52 LYS HG2 H 1.447 0.020 2 496 131 52 LYS HG3 H 1.284 0.020 2 497 131 52 LYS HD2 H 1.731 0.020 2 498 131 52 LYS HD3 H 1.511 0.020 2 499 131 52 LYS HE2 H 3.004 0.020 2 500 131 52 LYS HE3 H 2.964 0.020 2 501 131 52 LYS CA C 58.084 0.400 1 502 131 52 LYS CB C 30.053 0.400 1 503 131 52 LYS CG C 25.552 0.400 1 504 131 52 LYS CD C 29.113 0.400 1 505 131 52 LYS CE C 43.945 0.400 1 506 131 52 LYS N N 113.827 0.400 1 507 132 53 ALA H H 7.918 0.020 1 508 132 53 ALA HA H 4.374 0.020 1 509 132 53 ALA HB H 1.376 0.020 1 510 132 53 ALA CA C 53.625 0.400 1 511 132 53 ALA CB C 20.542 0.400 1 512 132 53 ALA N N 121.643 0.400 1 513 133 54 ARG H H 8.444 0.020 1 514 133 54 ARG HA H 5.717 0.020 1 515 133 54 ARG HB2 H 1.655 0.020 2 516 133 54 ARG HB3 H 1.523 0.020 2 517 133 54 ARG HG2 H 1.860 0.020 2 518 133 54 ARG HG3 H 1.309 0.020 2 519 133 54 ARG HD2 H 3.194 0.020 2 520 133 54 ARG HD3 H 2.978 0.020 2 521 133 54 ARG CA C 55.119 0.400 1 522 133 54 ARG CB C 35.605 0.400 1 523 133 54 ARG CG C 29.135 0.400 1 524 133 54 ARG CD C 45.313 0.400 1 525 133 54 ARG N N 116.064 0.400 1 526 134 55 GLY H H 7.842 0.020 1 527 134 55 GLY HA2 H 3.978 0.020 2 528 134 55 GLY HA3 H 3.909 0.020 2 529 134 55 GLY CA C 46.970 0.400 1 530 134 55 GLY N N 106.005 0.400 1 531 135 56 TRP H H 9.347 0.020 1 532 135 56 TRP HA H 5.952 0.020 1 533 135 56 TRP HB2 H 3.084 0.020 2 534 135 56 TRP HB3 H 2.892 0.020 2 535 135 56 TRP HD1 H 7.281 0.020 1 536 135 56 TRP HE1 H 9.482 0.020 1 537 135 56 TRP HE3 H 7.530 0.020 1 538 135 56 TRP HZ2 H 7.243 0.020 1 539 135 56 TRP HZ3 H 6.930 0.020 1 540 135 56 TRP HH2 H 7.022 0.020 1 541 135 56 TRP CA C 58.066 0.400 1 542 135 56 TRP CB C 32.697 0.400 1 543 135 56 TRP CD1 C 127.846 0.400 1 544 135 56 TRP CE3 C 122.831 0.400 1 545 135 56 TRP CZ2 C 116.540 0.400 1 546 135 56 TRP CZ3 C 122.902 0.400 1 547 135 56 TRP CH2 C 125.928 0.400 1 548 135 56 TRP N N 119.134 0.400 1 549 135 56 TRP NE1 N 131.003 0.400 1 550 136 57 PHE H H 9.658 0.020 1 551 136 57 PHE HA H 5.264 0.020 1 552 136 57 PHE HB2 H 3.456 0.020 2 553 136 57 PHE HB3 H 2.796 0.020 2 554 136 57 PHE HD1 H 6.873 0.020 3 555 136 57 PHE HD2 H 6.873 0.020 3 556 136 57 PHE HE1 H 6.696 0.020 3 557 136 57 PHE HE2 H 6.696 0.020 3 558 136 57 PHE CA C 56.876 0.400 1 559 136 57 PHE CB C 40.251 0.400 1 560 136 57 PHE CD1 C 129.195 0.400 3 561 136 57 PHE CE1 C 130.516 0.400 3 562 136 57 PHE N N 115.603 0.400 1 563 137 58 PRO HA H 4.116 0.020 1 564 137 58 PRO HB2 H 1.627 0.020 2 565 137 58 PRO HB3 H 1.627 0.020 2 566 137 58 PRO HG2 H 0.858 0.020 2 567 137 58 PRO HG3 H 0.800 0.020 2 568 137 58 PRO HD2 H 2.833 0.020 2 569 137 58 PRO HD3 H 2.544 0.020 2 570 137 58 PRO CA C 62.854 0.400 1 571 137 58 PRO CB C 33.019 0.400 1 572 137 58 PRO CG C 28.866 0.400 1 573 137 58 PRO CD C 51.686 0.400 1 574 138 59 SER H H 8.888 0.020 1 575 138 59 SER HA H 3.948 0.020 1 576 138 59 SER HB2 H 3.782 0.020 2 577 138 59 SER HB3 H 3.620 0.020 2 578 138 59 SER CA C 62.240 0.400 1 579 138 59 SER CB C 63.832 0.400 1 580 138 59 SER N N 123.458 0.400 1 581 139 60 SER H H 9.000 0.020 1 582 139 60 SER HA H 4.398 0.020 1 583 139 60 SER HB2 H 4.171 0.020 2 584 139 60 SER HB3 H 4.099 0.020 2 585 139 60 SER CA C 61.488 0.400 1 586 139 60 SER CB C 64.393 0.400 1 587 139 60 SER N N 115.723 0.400 1 588 140 61 TYR H H 7.874 0.020 1 589 140 61 TYR HA H 4.969 0.020 1 590 140 61 TYR HB2 H 4.066 0.020 2 591 140 61 TYR HB3 H 3.642 0.020 2 592 140 61 TYR HD1 H 7.470 0.020 3 593 140 61 TYR HD2 H 7.470 0.020 3 594 140 61 TYR HE1 H 6.834 0.020 3 595 140 61 TYR HE2 H 6.834 0.020 3 596 140 61 TYR CA C 59.007 0.400 1 597 140 61 TYR CB C 37.698 0.400 1 598 140 61 TYR CD1 C 133.542 0.400 3 599 140 61 TYR CE1 C 119.791 0.400 3 600 140 61 TYR N N 121.542 0.400 1 601 141 62 THR H H 8.423 0.020 1 602 141 62 THR HA H 5.289 0.020 1 603 141 62 THR HB H 3.822 0.020 1 604 141 62 THR HG2 H 0.966 0.020 . 605 141 62 THR CA C 62.201 0.400 1 606 141 62 THR CB C 74.650 0.400 1 607 141 62 THR CG2 C 24.584 0.400 1 608 141 62 THR N N 110.052 0.400 1 609 142 63 LYS H H 8.871 0.020 1 610 142 63 LYS HA H 4.781 0.020 1 611 142 63 LYS HB2 H 1.749 0.020 2 612 142 63 LYS HB3 H 1.749 0.020 2 613 142 63 LYS HG2 H 1.391 0.020 2 614 142 63 LYS HG3 H 1.391 0.020 2 615 142 63 LYS HD2 H 1.683 0.020 2 616 142 63 LYS HD3 H 1.683 0.020 2 617 142 63 LYS HE2 H 2.909 0.020 2 618 142 63 LYS HE3 H 2.909 0.020 2 619 142 63 LYS CA C 55.683 0.400 1 620 142 63 LYS CB C 37.658 0.400 1 621 142 63 LYS CG C 25.379 0.400 1 622 142 63 LYS CD C 30.558 0.400 1 623 142 63 LYS CE C 43.378 0.400 1 624 142 63 LYS N N 117.308 0.400 1 625 143 64 LEU H H 8.554 0.020 1 626 143 64 LEU HA H 4.260 0.020 1 627 143 64 LEU HB2 H 1.608 0.020 2 628 143 64 LEU HB3 H 1.608 0.020 2 629 143 64 LEU HG H 1.559 0.020 1 630 143 64 LEU HD1 H 0.869 0.020 2 631 143 64 LEU CA C 57.945 0.400 1 632 143 64 LEU CB C 43.734 0.400 1 633 143 64 LEU CG C 28.281 0.400 1 634 143 64 LEU CD1 C 26.089 0.400 2 635 143 64 LEU CD2 C 25.469 0.400 2 636 143 64 LEU N N 123.188 0.400 1 637 144 65 LEU H H 8.267 0.020 1 638 144 65 LEU HA H 4.353 0.020 1 639 144 65 LEU HB3 H 1.324 0.020 2 640 144 65 LEU HG H 1.559 0.020 1 641 144 65 LEU HD1 H 0.848 0.020 2 642 144 65 LEU HD2 H 0.848 0.020 2 643 144 65 LEU CA C 56.400 0.400 1 644 144 65 LEU CB C 43.760 0.400 1 645 144 65 LEU CG C 28.415 0.400 1 646 144 65 LEU CD2 C 26.557 0.400 2 647 144 65 LEU N N 124.994 0.400 1 648 145 66 GLU H H 7.984 0.020 1 649 145 66 GLU HA H 4.176 0.020 1 650 145 66 GLU HB2 H 2.061 0.020 2 651 145 66 GLU HG2 H 2.184 0.020 2 652 145 66 GLU HG3 H 2.184 0.020 2 653 145 66 GLU CA C 59.153 0.400 1 654 145 66 GLU CB C 32.651 0.400 1 655 145 66 GLU CG C 38.034 0.400 1 656 145 66 GLU N N 127.943 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_3 _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 1 163 2 LEU HA H 4.413 0.020 1 2 163 2 LEU HB2 H 1.707 0.020 2 3 163 2 LEU HB3 H 1.588 0.020 2 4 163 2 LEU HG H 1.722 0.020 1 5 163 2 LEU HD1 H 0.925 0.020 2 6 163 2 LEU HD2 H 0.877 0.020 2 7 163 2 LEU CA C 57.575 0.400 1 8 163 2 LEU CB C 41.916 0.400 1 9 163 2 LEU CG C 28.170 0.400 1 10 163 2 LEU CD1 C 26.212 0.400 2 11 163 2 LEU CD2 C 25.251 0.400 2 12 164 3 PRO HA H 4.377 0.020 1 13 164 3 PRO HB2 H 2.408 0.020 2 14 164 3 PRO HB3 H 1.879 0.020 2 15 164 3 PRO HD2 H 3.855 0.020 2 16 164 3 PRO HD3 H 3.626 0.020 2 17 164 3 PRO CA C 65.766 0.400 1 18 164 3 PRO CB C 32.587 0.400 1 19 164 3 PRO CD C 51.493 0.400 1 20 165 4 ASP H H 8.045 0.020 1 21 165 4 ASP HA H 4.408 0.020 1 22 165 4 ASP HB2 H 2.825 0.020 2 23 165 4 ASP HB3 H 2.725 0.020 2 24 165 4 ASP CA C 57.964 0.400 1 25 165 4 ASP CB C 42.155 0.400 1 26 165 4 ASP N N 118.131 0.400 1 27 166 5 VAL H H 8.132 0.020 1 28 166 5 VAL HA H 3.745 0.020 1 29 166 5 VAL HB H 2.176 0.020 1 30 166 5 VAL HG1 H 1.074 0.020 2 31 166 5 VAL HG2 H 1.038 0.020 2 32 166 5 VAL CA C 67.156 0.400 1 33 166 5 VAL CB C 32.178 0.400 1 34 166 5 VAL CG1 C 23.230 0.400 2 35 166 5 VAL CG2 C 22.422 0.400 2 36 166 5 VAL N N 118.876 0.400 1 37 167 6 ALA H H 8.050 0.020 1 38 167 6 ALA HA H 3.823 0.020 1 39 167 6 ALA HB H 1.445 0.020 1 40 167 6 ALA CA C 56.133 0.400 1 41 167 6 ALA CB C 19.576 0.400 1 42 167 6 ALA N N 121.500 0.400 1 43 168 7 GLN H H 7.785 0.020 1 44 168 7 GLN HA H 3.983 0.020 1 45 168 7 GLN HB2 H 2.228 0.020 2 46 168 7 GLN HB3 H 2.228 0.020 2 47 168 7 GLN HG2 H 2.458 0.020 2 48 168 7 GLN HG3 H 2.458 0.020 2 49 168 7 GLN CA C 60.248 0.400 1 50 168 7 GLN CB C 29.134 0.400 1 51 168 7 GLN CG C 34.769 0.400 1 52 168 7 GLN N N 116.203 0.400 1 53 169 8 ARG H H 7.982 0.020 1 54 169 8 ARG HA H 4.152 0.020 1 55 169 8 ARG HB2 H 2.189 0.020 2 56 169 8 ARG HB3 H 2.121 0.020 2 57 169 8 ARG HG2 H 2.006 0.020 2 58 169 8 ARG HG3 H 1.768 0.020 2 59 169 8 ARG HD2 H 3.322 0.020 2 60 169 8 ARG HD3 H 3.283 0.020 2 61 169 8 ARG CA C 60.519 0.400 1 62 169 8 ARG CB C 30.958 0.400 1 63 169 8 ARG CG C 29.417 0.400 1 64 169 8 ARG CD C 44.696 0.400 1 65 169 8 ARG N N 118.186 0.400 1 66 170 9 LEU H H 8.603 0.020 1 67 170 9 LEU HA H 3.023 0.020 1 68 170 9 LEU HB2 H 1.927 0.020 2 69 170 9 LEU HB3 H 0.796 0.020 2 70 170 9 LEU HG H 1.296 0.020 1 71 170 9 LEU HD1 H 0.878 0.020 2 72 170 9 LEU HD2 H 0.482 0.020 2 73 170 9 LEU CA C 58.637 0.400 1 74 170 9 LEU CB C 40.468 0.400 1 75 170 9 LEU CG C 28.097 0.400 1 76 170 9 LEU CD1 C 26.986 0.400 2 77 170 9 LEU CD2 C 23.166 0.400 2 78 170 9 LEU N N 124.034 0.400 1 79 171 10 MET H H 8.514 0.020 1 80 171 10 MET HA H 4.019 0.020 1 81 171 10 MET HB2 H 2.273 0.020 2 82 171 10 MET HB3 H 2.116 0.020 2 83 171 10 MET HG2 H 2.876 0.020 2 84 171 10 MET HG3 H 2.607 0.020 2 85 171 10 MET HE H 2.100 0.020 . 86 171 10 MET CA C 60.311 0.400 1 87 171 10 MET CB C 32.692 0.400 1 88 171 10 MET CG C 33.800 0.400 1 89 171 10 MET CE C 17.779 0.400 1 90 171 10 MET N N 117.766 0.400 1 91 172 11 GLN H H 7.987 0.020 1 92 172 11 GLN HA H 4.151 0.020 1 93 172 11 GLN HB2 H 2.264 0.020 2 94 172 11 GLN HB3 H 2.167 0.020 2 95 172 11 GLN HG2 H 2.541 0.020 2 96 172 11 GLN HG3 H 2.459 0.020 2 97 172 11 GLN CA C 59.791 0.400 1 98 172 11 GLN CB C 29.031 0.400 1 99 172 11 GLN CG C 34.179 0.400 1 100 172 11 GLN N N 119.808 0.400 1 101 173 12 HIS H H 8.166 0.020 1 102 173 12 HIS HA H 4.402 0.020 1 103 173 12 HIS HB2 H 3.197 0.020 2 104 173 12 HIS HB3 H 3.197 0.020 2 105 173 12 HIS HD2 H 6.315 0.020 1 106 173 12 HIS HE1 H 7.929 0.020 1 107 173 12 HIS CA C 61.148 0.400 1 108 173 12 HIS CB C 32.698 0.400 1 109 173 12 HIS CD2 C 118.425 0.400 1 110 173 12 HIS CE1 C 140.149 0.400 1 111 173 12 HIS N N 120.971 0.400 1 112 174 13 LEU H H 8.725 0.020 1 113 174 13 LEU HA H 3.778 0.020 1 114 174 13 LEU HB2 H 1.889 0.020 2 115 174 13 LEU HB3 H 1.578 0.020 2 116 174 13 LEU HG H 1.861 0.020 1 117 174 13 LEU HD1 H 0.671 0.020 2 118 174 13 LEU HD2 H 0.647 0.020 2 119 174 13 LEU CA C 59.818 0.400 1 120 174 13 LEU CB C 40.863 0.400 1 121 174 13 LEU CG C 27.444 0.400 1 122 174 13 LEU CD1 C 26.568 0.400 2 123 174 13 LEU CD2 C 23.037 0.400 2 124 174 13 LEU N N 118.119 0.400 1 125 175 14 ALA H H 8.067 0.020 1 126 175 14 ALA HA H 4.127 0.020 1 127 175 14 ALA HB H 1.562 0.020 1 128 175 14 ALA CA C 56.499 0.400 1 129 175 14 ALA CB C 18.607 0.400 1 130 175 14 ALA N N 122.247 0.400 1 131 176 15 GLU H H 8.292 0.020 1 132 176 15 GLU HA H 3.992 0.020 1 133 176 15 GLU HB2 H 2.151 0.020 2 134 176 15 GLU HB3 H 1.897 0.020 2 135 176 15 GLU HG2 H 2.436 0.020 2 136 176 15 GLU HG3 H 2.161 0.020 2 137 176 15 GLU CA C 59.621 0.400 1 138 176 15 GLU CB C 30.085 0.400 1 139 176 15 GLU CG C 37.461 0.400 1 140 176 15 GLU N N 119.414 0.400 1 141 177 16 HIS H H 7.550 0.020 1 142 177 16 HIS HA H 4.443 0.020 1 143 177 16 HIS HB2 H 3.550 0.020 2 144 177 16 HIS HB3 H 2.680 0.020 2 145 177 16 HIS HD2 H 6.829 0.020 1 146 177 16 HIS HE1 H 7.561 0.020 1 147 177 16 HIS CA C 57.949 0.400 1 148 177 16 HIS CB C 31.187 0.400 1 149 177 16 HIS CD2 C 124.582 0.400 1 150 177 16 HIS CE1 C 139.008 0.400 1 151 177 16 HIS N N 115.209 0.400 1 152 178 17 GLY H H 7.894 0.020 1 153 178 17 GLY HA2 H 4.028 0.020 2 154 178 17 GLY HA3 H 3.804 0.020 2 155 178 17 GLY CA C 47.359 0.400 1 156 178 17 GLY N N 107.707 0.400 1 157 179 18 ILE H H 8.133 0.020 1 158 179 18 ILE HA H 4.182 0.020 1 159 179 18 ILE HB H 1.567 0.020 1 160 179 18 ILE HG12 H 1.449 0.020 2 161 179 18 ILE HG13 H 1.098 0.020 2 162 179 18 ILE HG2 H 0.703 0.020 1 163 179 18 ILE HD1 H 0.881 0.020 1 164 179 18 ILE CA C 60.903 0.400 1 165 179 18 ILE CB C 40.317 0.400 1 166 179 18 ILE CG1 C 28.128 0.400 1 167 179 18 ILE CG2 C 18.814 0.400 1 168 179 18 ILE CD1 C 15.141 0.400 1 169 179 18 ILE N N 121.021 0.400 1 170 180 19 GLN H H 8.386 0.020 1 171 180 19 GLN HA H 4.776 0.020 1 172 180 19 GLN HB2 H 1.996 0.020 2 173 180 19 GLN HB3 H 1.809 0.020 2 174 180 19 GLN HG2 H 2.314 0.020 2 175 180 19 GLN HG3 H 2.314 0.020 2 176 180 19 GLN CA C 53.112 0.400 1 177 180 19 GLN CB C 30.731 0.400 1 178 180 19 GLN CG C 34.503 0.400 1 179 180 19 GLN N N 124.771 0.400 1 180 181 20 PRO HA H 4.208 0.020 1 181 181 20 PRO HB2 H 2.276 0.020 2 182 181 20 PRO HB3 H 2.031 0.020 2 183 181 20 PRO HG2 H 2.217 0.020 2 184 181 20 PRO HG3 H 1.765 0.020 2 185 181 20 PRO HD2 H 3.903 0.020 2 186 181 20 PRO HD3 H 3.660 0.020 2 187 181 20 PRO CA C 64.114 0.400 1 188 181 20 PRO CB C 33.537 0.400 1 189 181 20 PRO CG C 29.346 0.400 1 190 181 20 PRO CD C 51.623 0.400 1 191 182 21 ALA H H 8.397 0.020 1 192 182 21 ALA HA H 4.151 0.020 1 193 182 21 ALA HB H 1.427 0.020 1 194 182 21 ALA CA C 55.163 0.400 1 195 182 21 ALA CB C 20.261 0.400 1 196 182 21 ALA N N 125.684 0.400 1 197 183 22 ARG H H 8.596 0.020 1 198 183 22 ARG HA H 4.354 0.020 1 199 183 22 ARG HB2 H 1.772 0.020 2 200 183 22 ARG HB3 H 1.677 0.020 2 201 183 22 ARG HG2 H 1.536 0.020 2 202 183 22 ARG HG3 H 1.536 0.020 2 203 183 22 ARG HD2 H 3.138 0.020 2 204 183 22 ARG HD3 H 3.138 0.020 2 205 183 22 ARG CA C 56.833 0.400 1 206 183 22 ARG CB C 32.366 0.400 1 207 183 22 ARG CG C 28.285 0.400 1 208 183 22 ARG CD C 44.538 0.400 1 209 183 22 ARG N N 116.254 0.400 1 210 184 23 ASN H H 8.293 0.020 1 211 184 23 ASN HA H 4.641 0.020 1 212 184 23 ASN HB2 H 2.885 0.020 2 213 184 23 ASN HB3 H 2.736 0.020 2 214 184 23 ASN CA C 54.020 0.400 1 215 184 23 ASN CB C 39.452 0.400 1 216 184 23 ASN N N 118.649 0.400 1 217 185 24 MET H H 8.334 0.020 1 218 185 24 MET HA H 4.450 0.020 1 219 185 24 MET HB2 H 2.145 0.020 2 220 185 24 MET HB3 H 1.955 0.020 2 221 185 24 MET HG2 H 2.597 0.020 2 222 185 24 MET HG3 H 2.451 0.020 2 223 185 24 MET HE H 2.049 0.020 . 224 185 24 MET CA C 56.431 0.400 1 225 185 24 MET CB C 33.100 0.400 1 226 185 24 MET CG C 32.875 0.400 1 227 185 24 MET CE C 17.747 0.400 1 228 185 24 MET N N 121.506 0.400 1 229 186 25 ALA H H 8.221 0.020 1 230 186 25 ALA HA H 4.261 0.020 1 231 186 25 ALA HB H 1.387 0.020 1 232 186 25 ALA CA C 53.914 0.400 1 233 186 25 ALA CB C 20.087 0.400 1 234 186 25 ALA N N 123.502 0.400 1 235 187 26 GLU H H 8.163 0.020 1 236 187 26 GLU HA H 4.210 0.020 1 237 187 26 GLU HB2 H 1.957 0.020 2 238 187 26 GLU HB3 H 1.862 0.020 2 239 187 26 GLU HG2 H 2.173 0.020 2 240 187 26 GLU HG3 H 2.173 0.020 2 241 187 26 GLU CA C 57.446 0.400 1 242 187 26 GLU CB C 31.228 0.400 1 243 187 26 GLU CG C 37.297 0.400 1 244 187 26 GLU N N 118.077 0.400 1 245 188 27 HIS H H 8.141 0.020 1 246 188 27 HIS HA H 4.537 0.020 1 247 188 27 HIS HB2 H 3.054 0.020 2 248 188 27 HIS HB3 H 3.012 0.020 2 249 188 27 HIS HD2 H 6.910 0.020 1 250 188 27 HIS HE1 H 7.754 0.020 1 251 188 27 HIS CA C 57.110 0.400 1 252 188 27 HIS CB C 31.894 0.400 1 253 188 27 HIS CD2 C 120.899 0.400 1 254 188 27 HIS CE1 C 139.444 0.400 1 255 188 27 HIS N N 120.228 0.400 1 256 189 28 ILE H H 7.928 0.020 1 257 189 28 ILE HA H 4.076 0.020 1 258 189 28 ILE HB H 1.455 0.020 1 259 189 28 ILE HG12 H 1.305 0.020 2 260 189 28 ILE HG13 H 0.731 0.020 2 261 189 28 ILE HG2 H 0.127 0.020 1 262 189 28 ILE HD1 H 0.506 0.020 1 263 189 28 ILE CA C 59.555 0.400 1 264 189 28 ILE CB C 39.507 0.400 1 265 189 28 ILE CG1 C 27.945 0.400 1 266 189 28 ILE CG2 C 16.061 0.400 1 267 189 28 ILE CD1 C 13.770 0.400 1 268 189 28 ILE N N 125.257 0.400 1 269 190 29 PRO HA H 4.707 0.020 1 270 190 29 PRO HB2 H 2.505 0.020 2 271 190 29 PRO HB3 H 2.032 0.020 2 272 190 29 PRO HG2 H 2.317 0.020 2 273 190 29 PRO HG3 H 2.147 0.020 2 274 190 29 PRO HD2 H 3.817 0.020 2 275 190 29 PRO HD3 H 3.505 0.020 2 276 190 29 PRO CB C 31.856 0.400 1 277 190 29 PRO CG C 28.171 0.400 1 278 190 29 PRO CD C 51.662 0.400 1 279 191 30 PRO HA H 4.195 0.020 1 280 191 30 PRO HB2 H 2.122 0.020 2 281 191 30 PRO HB3 H 1.624 0.020 2 282 191 30 PRO HG2 H 1.974 0.020 2 283 191 30 PRO HG3 H 1.931 0.020 2 284 191 30 PRO HD2 H 3.783 0.020 2 285 191 30 PRO HD3 H 3.564 0.020 2 286 191 30 PRO CA C 63.641 0.400 1 287 191 30 PRO CB C 32.738 0.400 1 288 191 30 PRO CG C 28.543 0.400 1 289 191 30 PRO CD C 51.213 0.400 1 290 192 31 ALA H H 7.516 0.020 1 291 192 31 ALA HA H 1.637 0.020 1 292 192 31 ALA HB H -0.223 0.020 1 293 192 31 ALA CA C 50.201 0.400 1 294 192 31 ALA CB C 15.838 0.400 1 295 192 31 ALA N N 123.244 0.400 1 296 193 32 PRO HA H 3.088 0.020 1 297 193 32 PRO HB2 H -0.618 0.020 2 298 193 32 PRO HB3 H -0.711 0.020 2 299 193 32 PRO HG2 H 0.282 0.020 2 300 193 32 PRO HG3 H -1.147 0.020 2 301 193 32 PRO HD2 H 1.959 0.020 2 302 193 32 PRO HD3 H 0.935 0.020 2 303 193 32 PRO CA C 63.636 0.400 1 304 193 32 PRO CB C 31.138 0.400 1 305 193 32 PRO CG C 27.630 0.400 1 306 193 32 PRO CD C 49.544 0.400 1 307 194 33 ASN H H 7.529 0.020 1 308 194 33 ASN HA H 4.589 0.020 1 309 194 33 ASN HB2 H 2.962 0.020 2 310 194 33 ASN HB3 H 2.667 0.020 2 311 194 33 ASN CA C 52.811 0.400 1 312 194 33 ASN CB C 38.186 0.400 1 313 194 33 ASN N N 119.109 0.400 1 314 195 34 TRP H H 7.015 0.020 1 315 195 34 TRP HA H 5.174 0.020 1 316 195 34 TRP HB2 H 3.392 0.020 2 317 195 34 TRP HB3 H 3.320 0.020 2 318 195 34 TRP HD1 H 7.457 0.020 1 319 195 34 TRP HE1 H 10.796 0.020 1 320 195 34 TRP HE3 H 7.666 0.020 1 321 195 34 TRP HZ2 H 7.381 0.020 1 322 195 34 TRP HZ3 H 7.075 0.020 1 323 195 34 TRP HH2 H 6.966 0.020 1 324 195 34 TRP CA C 55.996 0.400 1 325 195 34 TRP CB C 29.477 0.400 1 326 195 34 TRP CD1 C 130.003 0.400 1 327 195 34 TRP CE3 C 122.738 0.400 1 328 195 34 TRP CZ2 C 115.308 0.400 1 329 195 34 TRP CZ3 C 122.740 0.400 1 330 195 34 TRP CH2 C 124.760 0.400 1 331 195 34 TRP N N 118.416 0.400 1 332 195 34 TRP NE1 N 130.175 0.400 1 333 196 35 PRO HA H 4.506 0.020 1 334 196 35 PRO HB2 H 2.296 0.020 2 335 196 35 PRO HB3 H 1.828 0.020 2 336 196 35 PRO HG2 H 2.160 0.020 2 337 196 35 PRO HG3 H 2.025 0.020 2 338 196 35 PRO HD2 H 3.973 0.020 2 339 196 35 PRO HD3 H 3.871 0.020 2 340 196 35 PRO CA C 63.598 0.400 1 341 196 35 PRO CB C 32.987 0.400 1 342 196 35 PRO CG C 28.906 0.400 1 343 196 35 PRO CD C 51.806 0.400 1 344 197 36 ALA H H 8.076 0.020 1 345 197 36 ALA HA H 3.603 0.020 1 346 197 36 ALA HB H -0.027 0.020 1 347 197 36 ALA CA C 51.515 0.400 1 348 197 36 ALA CB C 16.786 0.400 1 349 197 36 ALA N N 125.998 0.400 1 350 198 37 PRO HA H 4.567 0.020 1 351 198 37 PRO HB2 H 2.428 0.020 2 352 198 37 PRO HB3 H 2.167 0.020 2 353 198 37 PRO HG2 H 2.222 0.020 2 354 198 37 PRO HG3 H 1.782 0.020 2 355 198 37 PRO HD2 H 3.766 0.020 2 356 198 37 PRO HD3 H 2.731 0.020 2 357 198 37 PRO CA C 63.183 0.400 1 358 198 37 PRO CB C 33.640 0.400 1 359 198 37 PRO CG C 27.909 0.400 1 360 198 37 PRO CD C 52.162 0.400 1 361 199 38 THR H H 7.967 0.020 1 362 199 38 THR HA H 4.814 0.020 1 363 199 38 THR HB H 4.217 0.020 1 364 199 38 THR HG2 H 1.248 0.020 . 365 199 38 THR CA C 60.042 0.400 1 366 199 38 THR CB C 70.262 0.400 1 367 199 38 THR CG2 C 22.777 0.400 1 368 199 38 THR N N 110.654 0.400 1 369 200 39 PRO HA H 3.978 0.020 1 370 200 39 PRO HB2 H 1.137 0.020 2 371 200 39 PRO HB3 H 1.137 0.020 2 372 200 39 PRO HG2 H 1.828 0.020 2 373 200 39 PRO HG3 H 1.492 0.020 2 374 200 39 PRO HD2 H 3.832 0.020 2 375 200 39 PRO HD3 H 3.570 0.020 2 376 200 39 PRO CA C 62.631 0.400 1 377 200 39 PRO CB C 31.115 0.400 1 378 200 39 PRO CG C 28.306 0.400 1 379 201 40 PRO HA H 4.345 0.020 1 380 201 40 PRO HB2 H 2.085 0.020 2 381 201 40 PRO HB3 H 1.779 0.020 2 382 201 40 PRO HG2 H 1.871 0.020 2 383 201 40 PRO HG3 H 1.705 0.020 2 384 201 40 PRO HD2 H 3.200 0.020 2 385 201 40 PRO HD3 H 2.340 0.020 2 386 201 40 PRO CA C 63.614 0.400 1 387 201 40 PRO CB C 32.287 0.400 1 388 201 40 PRO CG C 28.346 0.400 1 389 201 40 PRO CD C 50.649 0.400 1 390 202 41 VAL H H 7.940 0.020 1 391 202 41 VAL HA H 4.014 0.020 1 392 202 41 VAL HB H 2.004 0.020 1 393 202 41 VAL HG1 H 0.895 0.020 2 394 202 41 VAL HG2 H 0.898 0.020 2 395 202 41 VAL CA C 63.051 0.400 1 396 202 41 VAL CB C 33.811 0.400 1 397 202 41 VAL CG1 C 22.212 0.400 2 398 202 41 VAL CG2 C 21.442 0.400 2 399 202 41 VAL N N 118.983 0.400 1 400 203 42 GLN H H 8.482 0.020 1 401 203 42 GLN HA H 4.385 0.020 1 402 203 42 GLN HB2 H 2.103 0.020 2 403 203 42 GLN HB3 H 1.989 0.020 2 404 203 42 GLN HG2 H 2.365 0.020 2 405 203 42 GLN HG3 H 2.365 0.020 2 406 203 42 GLN CA C 56.535 0.400 1 407 203 42 GLN CB C 30.804 0.400 1 408 203 42 GLN CG C 34.915 0.400 1 409 203 42 GLN N N 123.521 0.400 1 410 204 43 ASN HA H 4.693 0.020 1 411 204 43 ASN HB2 H 2.837 0.020 2 412 204 43 ASN HB3 H 2.752 0.020 2 413 204 43 ASN CA C 54.245 0.400 1 414 204 43 ASN CB C 39.983 0.400 1 415 205 44 GLU H H 8.564 0.020 1 416 205 44 GLU HA H 4.259 0.020 1 417 205 44 GLU HB2 H 2.057 0.020 2 418 205 44 GLU HB3 H 1.960 0.020 2 419 205 44 GLU HG2 H 2.258 0.020 2 420 205 44 GLU HG3 H 2.258 0.020 2 421 205 44 GLU CA C 57.922 0.400 1 422 205 44 GLU CB C 31.129 0.400 1 423 205 44 GLU CG C 37.225 0.400 1 424 205 44 GLU N N 120.987 0.400 1 425 206 45 GLN H H 8.427 0.020 1 426 206 45 GLN HA H 4.341 0.020 1 427 206 45 GLN HB2 H 2.127 0.020 2 428 206 45 GLN HB3 H 1.989 0.020 2 429 206 45 GLN HG2 H 2.372 0.020 2 430 206 45 GLN HG3 H 2.372 0.020 2 431 206 45 GLN CA C 56.885 0.400 1 432 206 45 GLN CB C 30.349 0.400 1 433 206 45 GLN CG C 34.855 0.400 1 434 206 45 GLN N N 120.391 0.400 1 435 207 46 SER H H 8.307 0.020 1 436 207 46 SER HA H 4.414 0.020 1 437 207 46 SER HB2 H 3.846 0.020 2 438 207 46 SER HB3 H 3.846 0.020 2 439 207 46 SER CA C 59.326 0.400 1 440 207 46 SER CB C 64.643 0.400 1 441 207 46 SER N N 116.678 0.400 1 442 208 47 ARG CA C 54.553 0.400 1 443 208 47 ARG CB C 31.205 0.400 1 stop_ save_