data_16065 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of E. coli toxin RelE(R81A/R83A)mutant in complex with antitoxin RelBc (K47-L79) peptide ; _BMRB_accession_number 16065 _BMRB_flat_file_name bmr16065.str _Entry_type original _Submission_date 2008-12-17 _Accession_date 2008-12-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'There is a related deposition of toxin RelE in the peptide free state.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Inouye Masayori . . 4 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 817 "13C chemical shifts" 496 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-18 update BMRB 'complete entry citation' 2009-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16066 RelE 16067 RelBc stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Inhibitory mechanism of E. coli RelE/RelB toxin/antitoxin module involves a helix displacement near a mRNA interferase active site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19297318 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Guang-Yao . . 2 Zhang Yonglong . . 3 Inouye Masayori . . 4 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14628 _Page_last 14636 _Year 2009 _Details . loop_ _Keyword antitoxin 'mRNA interferase' RelB RelE toxin 'translation inhibitor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RelE:RelBc complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit A' $RelE 'subunit B' $RelBc stop_ _System_molecular_weight 15447 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'This is a inhibited state of toxin RelE neutralized by antitoxin RelB.' stop_ _Database_query_date . _Details 'A complex of toxin RelE with its antitoxin RelB C-terminal inhibitory peptide (RelBc).' save_ ######################## # Monomeric polymers # ######################## save_RelE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RelE _Molecular_mass 11336.2 _Mol_thiol_state 'all free' loop_ _Biological_function Toxin 'Transcriptional cofactor' 'translation inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSHMAYFLDFDERALKEWRK LGSTVREQLKKKLVEVLESP RIEANKLRGMPDCYKIKLRS SGYRLVYQVIDEKVVVFVIS VGKAEASEVYSEAVKRIL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 TYR 7 4 PHE 8 5 LEU 9 6 ASP 10 7 PHE 11 8 ASP 12 9 GLU 13 10 ARG 14 11 ALA 15 12 LEU 16 13 LYS 17 14 GLU 18 15 TRP 19 16 ARG 20 17 LYS 21 18 LEU 22 19 GLY 23 20 SER 24 21 THR 25 22 VAL 26 23 ARG 27 24 GLU 28 25 GLN 29 26 LEU 30 27 LYS 31 28 LYS 32 29 LYS 33 30 LEU 34 31 VAL 35 32 GLU 36 33 VAL 37 34 LEU 38 35 GLU 39 36 SER 40 37 PRO 41 38 ARG 42 39 ILE 43 40 GLU 44 41 ALA 45 42 ASN 46 43 LYS 47 44 LEU 48 45 ARG 49 46 GLY 50 47 MET 51 48 PRO 52 49 ASP 53 50 CYS 54 51 TYR 55 52 LYS 56 53 ILE 57 54 LYS 58 55 LEU 59 56 ARG 60 57 SER 61 58 SER 62 59 GLY 63 60 TYR 64 61 ARG 65 62 LEU 66 63 VAL 67 64 TYR 68 65 GLN 69 66 VAL 70 67 ILE 71 68 ASP 72 69 GLU 73 70 LYS 74 71 VAL 75 72 VAL 76 73 VAL 77 74 PHE 78 75 VAL 79 76 ILE 80 77 SER 81 78 VAL 82 79 GLY 83 80 LYS 84 81 ALA 85 82 GLU 86 83 ALA 87 84 SER 88 85 GLU 89 86 VAL 90 87 TYR 91 88 SER 92 89 GLU 93 90 ALA 94 91 VAL 95 92 LYS 96 93 ARG 97 94 ILE 98 95 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16066 RelE 100.00 98 100.00 100.00 3.59e-62 PDB 2KC8 "Structure Of E. Coli Toxin Rele (R81aR83A) MUTANT IN Complex With Antitoxin Relbc (K47-L79) Peptide" 100.00 98 100.00 100.00 3.59e-62 PDB 2KC9 "Structure Of E. Coli Toxin Rele (R81aR83A) MUTANT IN THE Free State" 100.00 98 100.00 100.00 3.59e-62 PDB 3KIQ "Structure Of Rele Nuclease Bound To The 70s Ribosome (Precleavage State; Part 1 Of 4)" 96.94 95 97.89 97.89 3.17e-57 PDB 3KIS "Structure Of Rele Nuclease Bound To The 70s Ribosome (Precleavage State; Part 3 Of 4)" 96.94 95 97.89 97.89 3.17e-57 PDB 3KIU "Structure Of Rele Nuclease Bound To The 70s Ribosome (Postcleavage State; Part 1 Of 4)" 96.94 95 97.89 97.89 3.13e-57 PDB 3KIX "Structure Of Rele Nuclease Bound To The 70s Ribosome (Postcleavage State; Part 3 Of 4)" 96.94 95 97.89 97.89 3.13e-57 PDB 4FXE "Crystal Structure Of The Intact E. Coli Relbe Toxin-Antitoxin Complex" 96.94 95 98.95 98.95 4.00e-58 PDB 4FXH "Crystal Structure Of The Isolated E. Coli Rele Toxin, P212121 Form" 96.94 95 97.89 97.89 1.26e-56 PDB 4FXI "Crystal Structure Of The Isolated E. Coli Rele Toxin, P21 Form" 96.94 95 97.89 97.89 1.26e-56 DBJ BAA15262 "toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" 96.94 95 97.89 97.89 3.13e-57 DBJ BAI25452 "toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" 96.94 95 97.89 97.89 3.13e-57 DBJ BAJ43363 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli DH1]" 96.94 95 97.89 97.89 3.13e-57 EMBL CAA26251 "unnamed protein product [Escherichia coli]" 96.94 95 97.89 97.89 3.13e-57 EMBL CBG34537 "toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli 042]" 96.94 95 97.89 97.89 3.13e-57 EMBL CCF87938 "putative uncharacterized protein relE [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" 96.94 95 97.89 97.89 3.13e-57 EMBL CDJ71963 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K-12 substr. MC4100]" 96.94 95 97.89 97.89 3.13e-57 EMBL CDP71409 "Putative uncharacterized protein relE [Escherichia coli]" 96.94 95 97.89 97.89 3.13e-57 GB AAC74636 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 96.94 95 97.89 97.89 3.13e-57 GB AAN43137 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 96.94 95 97.89 97.89 3.13e-57 GB AAP17028 "hypothetical protein S1669 [Shigella flexneri 2a str. 2457T]" 96.94 95 97.89 97.89 3.13e-57 GB AAS76442 "hypothetical protein SCH_166 [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" 96.94 95 97.89 97.89 3.13e-57 GB ABQ02944 "relE [Klebsiella pneumoniae]" 96.94 95 97.89 97.89 3.13e-57 REF NP_416081 "Qin prophage; toxin of the RelE-RelB toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 96.94 95 97.89 97.89 3.13e-57 REF NP_707430 "hypothetical protein SF1548 [Shigella flexneri 2a str. 301]" 96.94 95 97.89 97.89 3.13e-57 REF WP_000323024 "hypothetical protein [Escherichia coli]" 63.27 77 100.00 100.00 1.14e-35 REF WP_000323025 "MULTISPECIES: mRNA interferase RelE [Proteobacteria]" 96.94 95 97.89 97.89 3.13e-57 REF WP_001513653 "MULTISPECIES: mRNA interferase RelE domain protein [Enterobacteriaceae]" 54.08 64 98.11 100.00 3.60e-29 SP P0C077 "RecName: Full=mRNA interferase RelE; AltName: Full=Endoribonuclease RelE; AltName: Full=Toxin RelE" 96.94 95 97.89 97.89 3.13e-57 SP P0C078 "RecName: Full=mRNA interferase RelE; AltName: Full=Endoribonuclease RelE; AltName: Full=Toxin RelE" 96.94 95 97.89 97.89 3.13e-57 stop_ save_ save_RelBc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RelBc _Molecular_mass 4128.7 _Mol_thiol_state 'not present' loop_ _Biological_function Antitoxin 'Transcriptional repressor' stop_ _Details . _Residue_count 36 _Mol_residue_sequence ; GSHKQTLLSDEDAELVEIVK ERLRNPKPVRVTLDEL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 47 LYS 5 48 GLN 6 49 THR 7 50 LEU 8 51 LEU 9 52 SER 10 53 ASP 11 54 GLU 12 55 ASP 13 56 ALA 14 57 GLU 15 58 LEU 16 59 VAL 17 60 GLU 18 61 ILE 19 62 VAL 20 63 LYS 21 64 GLU 22 65 ARG 23 66 LEU 24 67 ARG 25 68 ASN 26 69 PRO 27 70 LYS 28 71 PRO 29 72 VAL 30 73 ARG 31 74 VAL 32 75 THR 33 76 LEU 34 77 ASP 35 78 GLU 36 79 LEU 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 16067 RelBc 100.00 36 100.00 100.00 3.42e-15 PDB 2KC8 "Structure Of E. Coli Toxin Rele (R81aR83A) MUTANT IN Complex With Antitoxin Relbc (K47-L79) Peptide" 100.00 36 100.00 100.00 3.42e-15 PDB 4FXE "Crystal Structure Of The Intact E. Coli Relbe Toxin-Antitoxin Complex" 94.44 79 97.06 97.06 2.46e-12 DBJ BAA15263 "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor [Escherichia coli str. K-12 substr" 94.44 79 97.06 97.06 2.46e-12 DBJ BAI25453 "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system/transcriptional repressor [Escherichia coli O26:H11 str. 11368]" 94.44 79 97.06 97.06 2.46e-12 DBJ BAJ43364 "bifunctional antitoxin/transcriptional repressorRelB [Escherichia coli DH1]" 94.44 79 97.06 97.06 2.46e-12 EMBL CAA26250 "unnamed protein product [Escherichia coli]" 94.44 79 97.06 97.06 2.46e-12 EMBL CAQ98463 "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor; Qin prophage [Escherichia coli IA" 94.44 79 97.06 97.06 2.46e-12 EMBL CBG34538 "antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor of relBEF [Escherichia coli 042]" 94.44 79 97.06 97.06 2.46e-12 EMBL CBK86917 "addiction module antitoxin, RelB/DinJ family [Enterobacter cloacae subsp. cloacae NCTC 9394]" 94.44 79 97.06 97.06 2.46e-12 EMBL CCF87937 "Negative regulator of translation [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" 94.44 79 97.06 97.06 2.46e-12 GB AAC74637 "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 94.44 79 97.06 97.06 2.46e-12 GB AAN43138 "negative regulator of translation [Shigella flexneri 2a str. 301]" 94.44 79 97.06 97.06 2.46e-12 GB AAP17029 "negative regulator of translation [Shigella flexneri 2a str. 2457T]" 94.44 79 97.06 97.06 2.46e-12 GB ABF03723 "negative regulator of translation [Shigella flexneri 5 str. 8401]" 94.44 79 97.06 97.06 2.46e-12 GB ABP62831 "addiction module antitoxin, RelB/DinJ family [Enterobacter sp. 638]" 94.44 79 97.06 97.06 2.46e-12 REF NP_416082 "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 94.44 79 97.06 97.06 2.46e-12 REF NP_707431 "bifunctional antitoxin/transcriptional repressor RelB [Shigella flexneri 2a str. 301]" 94.44 79 97.06 97.06 2.46e-12 REF NP_837222 "bifunctional antitoxin/transcriptional repressor RelB [Shigella flexneri 2a str. 2457T]" 94.44 79 97.06 97.06 2.46e-12 REF WP_000534858 "MULTISPECIES: antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Enterobacteriaceae]" 94.44 79 97.06 97.06 2.46e-12 REF WP_001413280 "antitoxin RelB [Escherichia coli]" 94.44 79 97.06 97.06 2.54e-12 SP P0C079 "RecName: Full=Antitoxin RelB [Escherichia coli K-12]" 94.44 79 97.06 97.06 2.46e-12 SP P0C080 "RecName: Full=Antitoxin RelB [Shigella flexneri]" 94.44 79 97.06 97.06 2.46e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RelE 'E. coli' 562 Eubacteria . Escherichia coli $RelBc 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $RelE 'recombinant technology' . Escherichia coli BL21 DE3 pET28a 'RelE is expressed with his-tag fusion. The his-tag is removed by thrombin afterward.' $RelBc 'recombinant technology' . Escherichia coli BL21 DE3 PGEX2T 'RelBc (K47-L79) is expressed with GST-tag fusion. The GST-tag is removed by thrombin afterward.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled RelE complexed with unlabeled RelBc.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelE 0.5 mM '[U-13C; U-15N]' $RelBc 0.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled RelBc complexed with unlabeled RelE.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelE 0.5 mM 'natural abundance' $RelBc 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled RelE complexed with unlabeled RelBc.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelE 0.5 mM '[U-13C; U-15N]' $RelBc 0.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled RelBc complexed with unlabeled RelE.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RelE 0.5 mM 'natural abundance' $RelBc 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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 'automated NOE peak assignments' 'structure calculation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'Structure analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'UltraStabilized and UltraShield magnet equipped with TCI CryoProbe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'UltraStabilized and UltraShield magnet equipped with TCI CryoProbe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_X-filtered_1H-13C_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D X-filtered 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_X-filtered_1H-13C_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D X-filtered 1H-13C NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'A squared shaped NMR tube was used to facility the NMR measurement in high salt concentration.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 0.05 M pH 6.5 0.05 pH pressure 1 . atm temperature 296.5 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 4 MET H H 8.393 0.002 1 2 1 4 MET HA H 4.385 0.001 1 3 1 4 MET HB2 H 1.942 0.001 2 4 1 4 MET HB3 H 1.942 0.001 2 5 1 4 MET HE H 2.036 0.001 1 6 1 4 MET HG2 H 2.483 0 2 7 1 4 MET HG3 H 2.441 0 2 8 1 4 MET CA C 55.214 0 1 9 1 4 MET CB C 33.266 0 1 10 1 4 MET CE C 17.158 0 1 11 1 4 MET CG C 31.892 0.002 1 12 1 4 MET N N 122.572 0 1 13 2 5 ALA H H 8.098 0 1 14 2 5 ALA HA H 4.389 0.002 1 15 2 5 ALA HB H 1.314 0.006 1 16 2 5 ALA CA C 51.852 0 1 17 2 5 ALA CB C 19.42 0 1 18 2 5 ALA N N 125.572 0 1 19 3 6 TYR H H 8.402 0.002 1 20 3 6 TYR HA H 4.236 0 1 21 3 6 TYR HB2 H 2.927 0.002 2 22 3 6 TYR HB3 H 2.866 0.004 2 23 3 6 TYR HD1 H 6.99 0.011 3 24 3 6 TYR HD2 H 6.99 0.011 3 25 3 6 TYR HE1 H 6.63 0.003 3 26 3 6 TYR HE2 H 6.63 0.003 3 27 3 6 TYR CA C 57.802 0 1 28 3 6 TYR CB C 39.608 0 1 29 3 6 TYR CD1 C 132.528 0 3 30 3 6 TYR CE1 C 117.529 0 3 31 3 6 TYR N N 120.73 0 1 32 4 7 PHE H H 8.958 0.003 1 33 4 7 PHE HA H 4.509 0.002 1 34 4 7 PHE HB2 H 2.958 0.002 2 35 4 7 PHE HB3 H 2.938 0.002 2 36 4 7 PHE HD1 H 7.453 0.006 3 37 4 7 PHE HD2 H 7.453 0.006 3 38 4 7 PHE HE1 H 7.38 0.006 3 39 4 7 PHE HE2 H 7.38 0.006 3 40 4 7 PHE HZ H 7.304 0.003 1 41 4 7 PHE CA C 57.936 0 1 42 4 7 PHE CB C 40.613 0 1 43 4 7 PHE CD1 C 132.294 0 3 44 4 7 PHE CE1 C 131.825 0 3 45 4 7 PHE CZ C 129.796 0 1 46 4 7 PHE N N 118.436 0 1 47 5 8 LEU H H 8.711 0.002 1 48 5 8 LEU HA H 5.336 0 1 49 5 8 LEU HB2 H 2.237 0.003 2 50 5 8 LEU HB3 H 1.26 0.003 2 51 5 8 LEU HD1 H 0.742 0.001 2 52 5 8 LEU HD2 H 0.918 0.001 2 53 5 8 LEU HG H 1.428 0.002 1 54 5 8 LEU CA C 53.391 0 1 55 5 8 LEU CB C 44.716 0.006 1 56 5 8 LEU CD1 C 27.342 0 2 57 5 8 LEU CD2 C 23.143 0 2 58 5 8 LEU CG C 27 0.007 1 59 5 8 LEU N N 122.81 0 1 60 6 9 ASP H H 9.145 0.002 1 61 6 9 ASP HA H 5.999 0.002 1 62 6 9 ASP HB2 H 2.432 0.003 2 63 6 9 ASP HB3 H 2.198 0.003 2 64 6 9 ASP CA C 51.759 0 1 65 6 9 ASP CB C 44.757 0 1 66 6 9 ASP N N 124.57 0 1 67 7 10 PHE H H 9.884 0.002 1 68 7 10 PHE HA H 5.231 0.003 1 69 7 10 PHE HB2 H 2.908 0.002 2 70 7 10 PHE HB3 H 2.877 0.002 2 71 7 10 PHE HD1 H 6.81 0.002 3 72 7 10 PHE HD2 H 6.81 0.002 3 73 7 10 PHE HE1 H 6.81 0.002 3 74 7 10 PHE HE2 H 6.81 0.002 3 75 7 10 PHE CA C 55.321 0 1 76 7 10 PHE CB C 42.863 0 1 77 7 10 PHE CD1 C 129.824 0 3 78 7 10 PHE CE1 C 129.824 0 3 79 7 10 PHE CZ C 129.824 0 1 80 7 10 PHE N N 123.156 0 1 81 8 11 ASP H H 8.986 0.002 1 82 8 11 ASP HA H 4.924 0.003 1 83 8 11 ASP HB2 H 2.741 0.004 2 84 8 11 ASP HB3 H 2.562 0.003 2 85 8 11 ASP CA C 55.122 0 1 86 8 11 ASP CB C 44.453 0 1 87 8 11 ASP N N 123.103 0 1 88 9 12 GLU H H 9.685 0.002 1 89 9 12 GLU HA H 3.984 0 1 90 9 12 GLU HB2 H 2.178 0.001 2 91 9 12 GLU HB3 H 2.178 0.001 2 92 9 12 GLU HG2 H 2.58 0 2 93 9 12 GLU HG3 H 2.338 0 2 94 9 12 GLU CA C 60.974 0 1 95 9 12 GLU CB C 31.222 0 1 96 9 12 GLU CG C 36.955 0.001 1 97 9 12 GLU N N 128.73 0 1 98 10 13 ARG H H 9.626 0.004 1 99 10 13 ARG HA H 4.063 0 1 100 10 13 ARG HB2 H 1.948 0 2 101 10 13 ARG HB3 H 1.948 0 2 102 10 13 ARG HD2 H 3.275 0 2 103 10 13 ARG HD3 H 3.275 0 2 104 10 13 ARG HG2 H 1.79 0 2 105 10 13 ARG HG3 H 1.7 0 2 106 10 13 ARG CA C 59.013 0 1 107 10 13 ARG CB C 30.124 0 1 108 10 13 ARG CD C 43.182 0 1 109 10 13 ARG CG C 27.651 0 1 110 10 13 ARG N N 117.93 0 1 111 11 14 ALA H H 7.268 0.002 1 112 11 14 ALA HA H 5.323 0.002 1 113 11 14 ALA HB H 1.428 0.002 1 114 11 14 ALA CA C 53.013 0 1 115 11 14 ALA CB C 18.072 0 1 116 11 14 ALA N N 122.063 0 1 117 12 15 LEU H H 8.773 0.005 1 118 12 15 LEU HA H 4.318 0.001 1 119 12 15 LEU HB2 H 2.013 0.002 2 120 12 15 LEU HB3 H 1.459 0.001 2 121 12 15 LEU HD1 H 0.679 0.002 2 122 12 15 LEU HD2 H 0.484 0.002 2 123 12 15 LEU HG H 1.593 0.004 1 124 12 15 LEU CA C 57.404 0 1 125 12 15 LEU CB C 41.842 0.022 1 126 12 15 LEU CD1 C 25.033 0 2 127 12 15 LEU CD2 C 22.777 0 2 128 12 15 LEU CG C 26.859 0 1 129 12 15 LEU N N 121.956 0 1 130 13 16 LYS H H 7.515 0.004 1 131 13 16 LYS HA H 4.099 0.002 1 132 13 16 LYS HB2 H 2.011 0.002 2 133 13 16 LYS HB3 H 2.011 0.002 2 134 13 16 LYS HD2 H 1.813 0.004 2 135 13 16 LYS HD3 H 1.813 0.004 2 136 13 16 LYS HE2 H 3.047 0.002 2 137 13 16 LYS HE3 H 3.047 0.002 2 138 13 16 LYS HG2 H 1.746 0.001 2 139 13 16 LYS HG3 H 1.533 0.002 2 140 13 16 LYS CA C 59.837 0 1 141 13 16 LYS CB C 32.297 0 1 142 13 16 LYS CD C 29.33 0 1 143 13 16 LYS CE C 41.869 0 1 144 13 16 LYS CG C 25.425 0 1 145 13 16 LYS N N 118.25 0 1 146 14 17 GLU H H 7.416 0.003 1 147 14 17 GLU HA H 3.959 0.001 1 148 14 17 GLU HB2 H 2.879 0 2 149 14 17 GLU HB3 H 2.279 0.002 2 150 14 17 GLU HG2 H 2.72 0 2 151 14 17 GLU HG3 H 2.616 0.004 2 152 14 17 GLU CA C 59.458 0 1 153 14 17 GLU CB C 29.644 0 1 154 14 17 GLU CG C 37.238 0 1 155 14 17 GLU N N 118.33 0 1 156 15 18 TRP H H 9.095 0.01 1 157 15 18 TRP HA H 4.013 0.001 1 158 15 18 TRP HB2 H 3.81 0.003 2 159 15 18 TRP HB3 H 3.632 0.004 2 160 15 18 TRP HD1 H 6.885 0.005 1 161 15 18 TRP HE3 H 7.64 0.005 1 162 15 18 TRP HH2 H 6.023 0.004 1 163 15 18 TRP HZ3 H 6.799 0.004 1 164 15 18 TRP CA C 60.476 0.001 1 165 15 18 TRP CB C 29.644 0 1 166 15 18 TRP CD1 C 126.058 0 1 167 15 18 TRP CE3 C 119.112 0 1 168 15 18 TRP N N 121.77 0 1 169 16 19 ARG H H 8.06 0.002 1 170 16 19 ARG HA H 4.03 0.003 1 171 16 19 ARG HB2 H 2.088 0 2 172 16 19 ARG HB3 H 2.008 0.001 2 173 16 19 ARG HD2 H 3.291 0.002 2 174 16 19 ARG HD3 H 3.235 0.002 2 175 16 19 ARG HG2 H 2.116 0 2 176 16 19 ARG HG3 H 1.997 0 2 177 16 19 ARG CA C 57.993 0 1 178 16 19 ARG CB C 29.948 0 1 179 16 19 ARG CD C 43.452 0.001 1 180 16 19 ARG CG C 28.549 0 1 181 16 19 ARG N N 113.396 0 1 182 17 20 LYS H H 7.274 0.002 1 183 17 20 LYS HA H 4.311 0.001 1 184 17 20 LYS HB2 H 2.156 0.002 2 185 17 20 LYS HB3 H 1.93 0.002 2 186 17 20 LYS HD2 H 1.789 0.004 2 187 17 20 LYS HD3 H 1.689 0.002 2 188 17 20 LYS HE2 H 3.094 0.003 2 189 17 20 LYS HE3 H 2.999 0.004 2 190 17 20 LYS HG2 H 1.743 0.001 2 191 17 20 LYS HG3 H 1.504 0.001 2 192 17 20 LYS CA C 57.183 0 1 193 17 20 LYS CB C 32.106 0 1 194 17 20 LYS CD C 27.581 0 1 195 17 20 LYS CE C 41.785 0 1 196 17 20 LYS CG C 24.862 0 1 197 17 20 LYS N N 116.232 0.05 1 198 18 21 LEU H H 7.359 0.003 1 199 18 21 LEU HA H 4.074 0.001 1 200 18 21 LEU HB2 H 1.526 0.001 2 201 18 21 LEU HB3 H 0.866 0.003 2 202 18 21 LEU HD1 H 0.241 0.001 2 203 18 21 LEU HD2 H 0.53 0.002 2 204 18 21 LEU HG H 1.889 0.001 1 205 18 21 LEU CA C 54.367 0 1 206 18 21 LEU CB C 43.185 0 1 207 18 21 LEU CD1 C 25.921 0 2 208 18 21 LEU CD2 C 23.128 0.001 2 209 18 21 LEU CG C 25.55 0 1 210 18 21 LEU N N 119.903 0 1 211 19 22 GLY H H 8.455 0.005 1 212 19 22 GLY HA2 H 4.103 0 2 213 19 22 GLY HA3 H 3.888 0.003 2 214 19 22 GLY CA C 44.739 0 1 215 19 22 GLY N N 108.063 0 1 216 20 23 SER H H 8.711 0.001 1 217 20 23 SER HA H 4.422 0.002 1 218 20 23 SER HB2 H 3.848 0 2 219 20 23 SER HB3 H 3.848 0 2 220 20 23 SER CA C 58.325 0 1 221 20 23 SER CB C 63.754 0 1 222 20 23 SER N N 117.509 0 1 223 21 24 THR H H 8.273 0 1 224 21 24 THR HA H 4.026 0 1 225 21 24 THR HB H 4.19 0 1 226 21 24 THR HG2 H 1.245 0.001 1 227 21 24 THR CA C 65.605 0 1 228 21 24 THR CB C 68.013 0 1 229 21 24 THR CG2 C 21.772 0 1 230 21 24 THR N N 116.047 0 1 231 22 25 VAL H H 7.075 0.003 1 232 22 25 VAL HA H 3.507 0.002 1 233 22 25 VAL HB H 1.59 0.002 1 234 22 25 VAL HG1 H 0.665 0.001 2 235 22 25 VAL HG2 H 0.168 0.001 2 236 22 25 VAL CA C 65.475 0 1 237 22 25 VAL CB C 31.319 0 1 238 22 25 VAL CG1 C 22.135 0 2 239 22 25 VAL CG2 C 21.302 0 2 240 22 25 VAL N N 122.543 0 1 241 23 26 ARG H H 7.781 0.003 1 242 23 26 ARG HA H 3.116 0.003 1 243 23 26 ARG HB2 H 1.623 0.002 2 244 23 26 ARG HB3 H 1.597 0.003 2 245 23 26 ARG HD2 H 2.941 0.002 2 246 23 26 ARG HD3 H 2.878 0.002 2 247 23 26 ARG HG2 H 0.941 0.004 2 248 23 26 ARG HG3 H 0.154 0 2 249 23 26 ARG CA C 60.215 0 1 250 23 26 ARG CB C 30.555 0 1 251 23 26 ARG CD C 42.922 0.015 1 252 23 26 ARG CG C 29.351 0.011 1 253 23 26 ARG N N 118.49 0 1 254 24 27 GLU H H 8.107 0.003 1 255 24 27 GLU HA H 4.031 0.001 1 256 24 27 GLU HB2 H 2.149 0 2 257 24 27 GLU HB3 H 2.149 0 2 258 24 27 GLU HG2 H 2.389 0.001 2 259 24 27 GLU HG3 H 2.389 0.001 2 260 24 27 GLU CA C 59.421 0 1 261 24 27 GLU CB C 29.126 0 1 262 24 27 GLU CG C 36.039 0 1 263 24 27 GLU N N 116.756 0 1 264 25 28 GLN H H 7.76 0 1 265 25 28 GLN HA H 4.097 0.004 1 266 25 28 GLN HB2 H 2.249 0.001 2 267 25 28 GLN HB3 H 2.1 0.002 2 268 25 28 GLN HE21 H 7.337 0.001 2 269 25 28 GLN HE22 H 6.822 0 2 270 25 28 GLN HG2 H 2.721 0.001 2 271 25 28 GLN HG3 H 2.46 0.004 2 272 25 28 GLN CA C 59.055 0 1 273 25 28 GLN CB C 29.925 0 1 274 25 28 GLN CG C 34.296 0 1 275 25 28 GLN N N 118.41 0 1 276 25 28 GLN NE2 N 111.134 0 1 277 26 29 LEU H H 8.631 0.002 1 278 26 29 LEU HA H 4.145 0.002 1 279 26 29 LEU HB2 H 2.219 0.004 2 280 26 29 LEU HB3 H 1.497 0.005 2 281 26 29 LEU HD1 H 0.688 0.002 2 282 26 29 LEU HD2 H 0.811 0.001 2 283 26 29 LEU HG H 1.79 0.002 1 284 26 29 LEU CA C 57.929 0 1 285 26 29 LEU CB C 42.787 0 1 286 26 29 LEU CD1 C 26.68 0 2 287 26 29 LEU CD2 C 23.153 0 2 288 26 29 LEU CG C 27.287 0 1 289 26 29 LEU N N 119.716 0 1 290 27 30 LYS H H 9.183 0.002 1 291 27 30 LYS HA H 3.981 0.004 1 292 27 30 LYS HB2 H 2.123 0.008 2 293 27 30 LYS HB3 H 2.123 0.008 2 294 27 30 LYS HD2 H 1.851 0.004 2 295 27 30 LYS HD3 H 1.766 0.004 2 296 27 30 LYS HE2 H 3.043 0 2 297 27 30 LYS HE3 H 3.043 0 2 298 27 30 LYS HG2 H 2.021 0.003 2 299 27 30 LYS HG3 H 1.424 0.002 2 300 27 30 LYS CA C 61.364 0.001 1 301 27 30 LYS CB C 32.137 0 1 302 27 30 LYS CD C 29.592 0 1 303 27 30 LYS CE C 41.453 0 1 304 27 30 LYS CG C 27.098 0.048 1 305 27 30 LYS N N 120.836 0 1 306 28 31 LYS H H 7.58 0.002 1 307 28 31 LYS HA H 4.05 0.001 1 308 28 31 LYS HB2 H 1.989 0.001 2 309 28 31 LYS HB3 H 1.989 0.001 2 310 28 31 LYS HD2 H 1.761 0.001 2 311 28 31 LYS HD3 H 1.761 0.001 2 312 28 31 LYS HE2 H 3.044 0.001 2 313 28 31 LYS HE3 H 3.044 0.001 2 314 28 31 LYS HG2 H 1.723 0 2 315 28 31 LYS HG3 H 1.531 0 2 316 28 31 LYS CA C 59.586 0 1 317 28 31 LYS CB C 32.373 0 1 318 28 31 LYS CD C 29.107 0 1 319 28 31 LYS CE C 41.962 0 1 320 28 31 LYS CG C 25.427 0.019 1 321 28 31 LYS N N 116.783 0 1 322 29 32 LYS H H 7.3 0.002 1 323 29 32 LYS HA H 4.09 0 1 324 29 32 LYS HB2 H 1.965 0 2 325 29 32 LYS HB3 H 1.965 0 2 326 29 32 LYS HD2 H 2.147 0 2 327 29 32 LYS HD3 H 2.147 0 2 328 29 32 LYS HE2 H 3.069 0 2 329 29 32 LYS HE3 H 3.069 0 2 330 29 32 LYS HG2 H 0.876 0 2 331 29 32 LYS HG3 H 0.876 0 2 332 29 32 LYS CA C 57.13 0 1 333 29 32 LYS N N 116.383 0 1 334 30 33 LEU H H 8.722 0.001 1 335 30 33 LEU HA H 3.881 0.001 1 336 30 33 LEU HB2 H 1.993 0.003 2 337 30 33 LEU HB3 H 1.376 0.002 2 338 30 33 LEU HD1 H 0.669 0.001 2 339 30 33 LEU HD2 H 0.571 0.001 2 340 30 33 LEU HG H 1.637 0.003 1 341 30 33 LEU CA C 57.634 0 1 342 30 33 LEU CB C 42.116 0.058 1 343 30 33 LEU CD1 C 24.536 0 2 344 30 33 LEU CD2 C 23.184 0 2 345 30 33 LEU CG C 26.986 0 1 346 30 33 LEU N N 121.77 0 1 347 31 34 VAL H H 8.067 0.002 1 348 31 34 VAL HA H 3.479 0.001 1 349 31 34 VAL HB H 2.173 0.001 1 350 31 34 VAL HG1 H 1.135 0.002 2 351 31 34 VAL HG2 H 0.965 0.001 2 352 31 34 VAL CA C 66.847 0 1 353 31 34 VAL CB C 31.86 0 1 354 31 34 VAL CG1 C 23.355 0 2 355 31 34 VAL CG2 C 21.045 0 2 356 31 34 VAL N N 118.116 0 1 357 32 35 GLU H H 6.825 0.001 1 358 32 35 GLU HA H 4.09 0.002 1 359 32 35 GLU HB2 H 2.247 0.002 2 360 32 35 GLU HB3 H 2.111 0.003 2 361 32 35 GLU HG2 H 2.501 0.001 2 362 32 35 GLU HG3 H 2.246 0.002 2 363 32 35 GLU CA C 58.624 0 1 364 32 35 GLU CB C 29.746 0 1 365 32 35 GLU CG C 36.147 0.002 1 366 32 35 GLU N N 116.57 0 1 367 33 36 VAL H H 7.785 0.002 1 368 33 36 VAL HA H 3.484 0.004 1 369 33 36 VAL HB H 2.042 0.002 1 370 33 36 VAL HG1 H 0.891 0.001 2 371 33 36 VAL HG2 H 0.288 0.003 2 372 33 36 VAL CA C 65.213 0 1 373 33 36 VAL CB C 31.932 0 1 374 33 36 VAL CG1 C 22.05 0 2 375 33 36 VAL CG2 C 20.746 0 2 376 33 36 VAL N N 120.618 0.024 1 377 34 37 LEU H H 7.956 0.001 1 378 34 37 LEU HA H 3.747 0.001 1 379 34 37 LEU HB2 H 1.854 0 2 380 34 37 LEU HB3 H 1.627 0.002 2 381 34 37 LEU HD1 H 0.901 0 2 382 34 37 LEU HD2 H 0.688 0.001 2 383 34 37 LEU HG H 1.872 0.002 1 384 34 37 LEU CA C 57.069 0.001 1 385 34 37 LEU CB C 40.916 0 1 386 34 37 LEU CD1 C 25.64 0 2 387 34 37 LEU CD2 C 22.35 0 2 388 34 37 LEU CG C 26.706 0 1 389 34 37 LEU N N 115.476 0 1 390 35 38 GLU H H 7.042 0.004 1 391 35 38 GLU HA H 4.395 0.001 1 392 35 38 GLU HB2 H 2.092 0.002 2 393 35 38 GLU HB3 H 2.039 0.001 2 394 35 38 GLU HG2 H 2.438 0 2 395 35 38 GLU HG3 H 2.256 0.001 2 396 35 38 GLU CA C 57.553 0 1 397 35 38 GLU CB C 30.234 0 1 398 35 38 GLU CG C 35.975 0 1 399 35 38 GLU N N 114.356 0 1 400 36 39 SER H H 7.125 0.003 1 401 36 39 SER HA H 4.593 0 1 402 36 39 SER HB2 H 3.834 0 2 403 36 39 SER HB3 H 3.699 0 2 404 36 39 SER CA C 55.308 0 1 405 36 39 SER CB C 62.305 0.016 1 406 36 39 SER N N 109.796 0 1 407 37 40 PRO HA H 4.36 0.003 1 408 37 40 PRO HB2 H 1.72 0.005 2 409 37 40 PRO HB3 H 1.375 0.004 2 410 37 40 PRO HD2 H 3.446 0.005 2 411 37 40 PRO HD3 H 2.974 0.003 2 412 37 40 PRO HG2 H 1.058 0.008 2 413 37 40 PRO HG3 H 0.42 0.003 2 414 37 40 PRO CA C 64.802 0 1 415 37 40 PRO CB C 32.562 0 1 416 37 40 PRO CD C 50.303 0.01 1 417 37 40 PRO CG C 25.424 0.001 1 418 38 41 ARG H H 8.356 0.002 1 419 38 41 ARG HA H 3.271 0.003 1 420 38 41 ARG HB2 H 1.57 0 2 421 38 41 ARG HB3 H 1.57 0 2 422 38 41 ARG HD2 H 3.51 0 2 423 38 41 ARG HD3 H 3.51 0 2 424 38 41 ARG HG2 H 1.89 0 2 425 38 41 ARG HG3 H 1.89 0 2 426 38 41 ARG CA C 56.364 0 1 427 38 41 ARG CB C 29.58 0 1 428 38 41 ARG CD C 43.2 0 1 429 38 41 ARG CG C 27.8 0 1 430 38 41 ARG N N 120.882 0 1 431 39 42 ILE H H 5.973 0.003 1 432 39 42 ILE HA H 4.216 0.003 1 433 39 42 ILE HB H 1.769 0.002 1 434 39 42 ILE HD1 H 0.857 0.001 1 435 39 42 ILE HG12 H 1.365 0 2 436 39 42 ILE HG13 H 1.014 0.001 2 437 39 42 ILE HG2 H 0.939 0.001 1 438 39 42 ILE CA C 60.301 0 1 439 39 42 ILE CB C 38.705 0 1 440 39 42 ILE CD1 C 13.39 0 1 441 39 42 ILE CG1 C 26.68 0 1 442 39 42 ILE CG2 C 18.223 0 1 443 39 42 ILE N N 127.866 0 1 444 40 43 GLU H H 8.86 0.002 1 445 40 43 GLU HA H 4.218 0.001 1 446 40 43 GLU HB2 H 2.124 0 2 447 40 43 GLU HB3 H 2.124 0 2 448 40 43 GLU HG2 H 2.41 0.003 2 449 40 43 GLU HG3 H 2.41 0.003 2 450 40 43 GLU CA C 59.945 0 1 451 40 43 GLU CB C 29.04 0 1 452 40 43 GLU CG C 35.532 0 1 453 40 43 GLU N N 129.498 0 1 454 41 44 ALA H H 8.827 0.001 1 455 41 44 ALA HA H 4.241 0.001 1 456 41 44 ALA HB H 1.426 0 1 457 41 44 ALA CA C 54.035 0 1 458 41 44 ALA CB C 18.466 0 1 459 41 44 ALA N N 119.919 0 1 460 42 45 ASN H H 8.184 0.002 1 461 42 45 ASN HA H 5.082 0 1 462 42 45 ASN HB2 H 4.062 0.002 2 463 42 45 ASN HB3 H 2.923 0.002 2 464 42 45 ASN HD21 H 7.445 0.003 2 465 42 45 ASN HD22 H 7.078 0.001 2 466 42 45 ASN CA C 51.401 0 1 467 42 45 ASN CB C 38.684 0 1 468 42 45 ASN N N 114.675 0 1 469 42 45 ASN ND2 N 110.744 0.015 1 470 43 46 LYS H H 7.515 0.003 1 471 43 46 LYS HA H 3.741 0.001 1 472 43 46 LYS HB2 H 1.723 0.001 2 473 43 46 LYS HB3 H 1.723 0.001 2 474 43 46 LYS HD2 H 1.693 0 2 475 43 46 LYS HD3 H 1.647 0 2 476 43 46 LYS HE2 H 2.957 0.001 2 477 43 46 LYS HE3 H 2.957 0.001 2 478 43 46 LYS HG2 H 1.328 0 2 479 43 46 LYS HG3 H 1.082 0 2 480 43 46 LYS CA C 57.354 0 1 481 43 46 LYS CB C 32.905 0 1 482 43 46 LYS CD C 28.786 0 1 483 43 46 LYS CE C 41.207 0.001 1 484 43 46 LYS CG C 24.147 0.047 1 485 43 46 LYS N N 122.167 0 1 486 44 47 LEU H H 8.184 0.001 1 487 44 47 LEU HA H 4.297 0.001 1 488 44 47 LEU HB2 H 1.497 0.001 2 489 44 47 LEU HB3 H 0.743 0.002 2 490 44 47 LEU HD1 H 0.792 0.001 2 491 44 47 LEU HD2 H 0.647 0.001 2 492 44 47 LEU HG H 1.325 0 1 493 44 47 LEU CA C 53.422 0 1 494 44 47 LEU CB C 42.208 0.005 1 495 44 47 LEU CD1 C 24.723 0 2 496 44 47 LEU CD2 C 26.258 0 2 497 44 47 LEU CG C 26.691 0 1 498 44 47 LEU N N 127.544 0 1 499 45 48 ARG H H 8.706 0.002 1 500 45 48 ARG HA H 3.918 0 1 501 45 48 ARG HB2 H 1.777 0 2 502 45 48 ARG HB3 H 1.715 0 2 503 45 48 ARG HD2 H 3.206 0.001 2 504 45 48 ARG HD3 H 3.206 0.001 2 505 45 48 ARG HG2 H 1.695 0.001 2 506 45 48 ARG HG3 H 1.534 0 2 507 45 48 ARG CA C 57.765 0 1 508 45 48 ARG CB C 29.686 0 1 509 45 48 ARG CD C 43.212 0 1 510 45 48 ARG CG C 27.419 0 1 511 45 48 ARG N N 128.641 0 1 512 46 49 GLY H H 8.543 0.003 1 513 46 49 GLY HA2 H 4.129 0.001 2 514 46 49 GLY HA3 H 3.662 0 2 515 46 49 GLY CA C 44.981 0 1 516 46 49 GLY N N 110.474 0 1 517 47 50 MET H H 7.404 0.002 1 518 47 50 MET HA H 5.226 0.001 1 519 47 50 MET HB2 H 2 0.002 2 520 47 50 MET HB3 H 1.732 0.001 2 521 47 50 MET HE H 2.018 0.001 1 522 47 50 MET HG2 H 2.35 0.002 2 523 47 50 MET HG3 H 2.304 0.005 2 524 47 50 MET CA C 50.824 0 1 525 47 50 MET CB C 33.186 0 1 526 47 50 MET CE C 17.959 0 1 527 47 50 MET CG C 32.842 0.002 1 528 47 50 MET N N 118.742 0 1 529 48 51 PRO HA H 4.344 0 1 530 48 51 PRO HB2 H 2.28 0.001 2 531 48 51 PRO HB3 H 1.973 0.001 2 532 48 51 PRO HD2 H 3.759 0.003 2 533 48 51 PRO HD3 H 3.759 0.003 2 534 48 51 PRO HG2 H 2.119 0.001 2 535 48 51 PRO HG3 H 2.035 0.002 2 536 48 51 PRO CA C 63.591 0 1 537 48 51 PRO CB C 31.942 0 1 538 48 51 PRO CD C 50.708 0 1 539 48 51 PRO CG C 27.326 0.047 1 540 49 52 ASP H H 8.703 0 1 541 49 52 ASP HA H 4.392 0 1 542 49 52 ASP HB2 H 3.675 0 2 543 49 52 ASP HB3 H 3.187 0 2 544 49 52 ASP CA C 56.244 0 1 545 49 52 ASP N N 116.361 0 1 546 50 53 CYS H H 7.456 0.002 1 547 50 53 CYS HA H 5.799 0.001 1 548 50 53 CYS HB2 H 2.734 0.003 2 549 50 53 CYS HB3 H 2.076 0.002 2 550 50 53 CYS CA C 58.147 0 1 551 50 53 CYS CB C 30.953 0 1 552 50 53 CYS N N 114.086 0 1 553 51 54 TYR H H 8.939 0.002 1 554 51 54 TYR HA H 4.662 0.001 1 555 51 54 TYR HB2 H 2.465 0.002 2 556 51 54 TYR HB3 H 1.454 0 2 557 51 54 TYR HD1 H 6.791 0 3 558 51 54 TYR HD2 H 6.791 0 3 559 51 54 TYR HE1 H 6.49 0.005 3 560 51 54 TYR HE2 H 6.49 0.005 3 561 51 54 TYR CA C 56.444 0 1 562 51 54 TYR CB C 43 0.043 1 563 51 54 TYR CE1 C 116.825 0 3 564 51 54 TYR N N 120.722 0 1 565 52 55 LYS H H 8.665 0.002 1 566 52 55 LYS HA H 5.456 0 1 567 52 55 LYS HB2 H 1.581 0 2 568 52 55 LYS HB3 H 1.581 0 2 569 52 55 LYS HD2 H 1.528 0.004 2 570 52 55 LYS HD3 H 1.472 0.003 2 571 52 55 LYS HE2 H 2.788 0.001 2 572 52 55 LYS HE3 H 2.738 0 2 573 52 55 LYS HG2 H 1.281 0.001 2 574 52 55 LYS HG3 H 1.206 0.001 2 575 52 55 LYS CA C 53.968 0 1 576 52 55 LYS CB C 36.126 0 1 577 52 55 LYS CD C 29.299 0.021 1 578 52 55 LYS CE C 41.175 0 1 579 52 55 LYS CG C 24.659 0 1 580 52 55 LYS N N 117.297 0 1 581 53 56 ILE H H 9.272 0.002 1 582 53 56 ILE HA H 4.428 0.001 1 583 53 56 ILE HB H 1.866 0 1 584 53 56 ILE HD1 H 0.881 0.001 1 585 53 56 ILE HG12 H 1.826 0.001 2 586 53 56 ILE HG13 H 1.399 0 2 587 53 56 ILE HG2 H 0.926 0.001 1 588 53 56 ILE CA C 60.803 0 1 589 53 56 ILE CB C 40.849 0 1 590 53 56 ILE CD1 C 13.839 0 1 591 53 56 ILE CG1 C 27.084 0.028 1 592 53 56 ILE CG2 C 17.739 0 1 593 53 56 ILE N N 122.006 0 1 594 54 57 LYS H H 8.745 0.001 1 595 54 57 LYS HA H 5.093 0.002 1 596 54 57 LYS HB2 H 1.845 0.003 2 597 54 57 LYS HB3 H 1.56 0.002 2 598 54 57 LYS HD2 H 1.72 0.006 2 599 54 57 LYS HD3 H 1.671 0.001 2 600 54 57 LYS HE2 H 2.937 0.001 2 601 54 57 LYS HE3 H 2.937 0.001 2 602 54 57 LYS HG2 H 1.302 0 2 603 54 57 LYS HG3 H 1.262 0 2 604 54 57 LYS CA C 54.227 0 1 605 54 57 LYS CB C 35.595 0.045 1 606 54 57 LYS CD C 29.288 0 1 607 54 57 LYS CE C 41.581 0 1 608 54 57 LYS CG C 24.631 0.05 1 609 54 57 LYS N N 125.752 0 1 610 55 58 LEU H H 8.543 0.007 1 611 55 58 LEU HA H 4.788 0.001 1 612 55 58 LEU HB2 H 1.983 0.001 2 613 55 58 LEU HB3 H 1.724 0.002 2 614 55 58 LEU HD1 H 0.987 0.001 2 615 55 58 LEU HD2 H 0.862 0.001 2 616 55 58 LEU HG H 1.62 0.001 1 617 55 58 LEU CA C 53.151 0 1 618 55 58 LEU CB C 41.238 0 1 619 55 58 LEU CD1 C 26.327 0 2 620 55 58 LEU CD2 C 22.934 0 2 621 55 58 LEU CG C 26.5 0 1 622 55 58 LEU N N 124.173 0 1 623 56 59 ARG HA H 4.039 0 1 624 56 59 ARG HB2 H 2.143 0.001 2 625 56 59 ARG HB3 H 2.143 0.001 2 626 56 59 ARG HD2 H 3.5 0.001 2 627 56 59 ARG HD3 H 3.023 0 2 628 56 59 ARG HG2 H 1.968 0.004 2 629 56 59 ARG HG3 H 1.71 0.009 2 630 56 59 ARG CA C 59.531 0 1 631 56 59 ARG CB C 32.18 0 1 632 56 59 ARG CD C 43.6 0 1 633 56 59 ARG CG C 27.7 0 1 634 57 60 SER HA H 4.335 0 1 635 57 60 SER HB2 H 4.038 0 2 636 57 60 SER HB3 H 4.038 0 2 637 57 60 SER CA C 60.035 0 1 638 57 60 SER CB C 62.551 0 1 639 58 61 SER H H 7.605 0.003 1 640 58 61 SER HA H 4.604 0.002 1 641 58 61 SER HB2 H 4.104 0.001 2 642 58 61 SER HB3 H 3.968 0.003 2 643 58 61 SER CA C 58.122 0 1 644 58 61 SER CB C 64.52 0 1 645 58 61 SER N N 112.447 0 1 646 59 62 GLY H H 8.214 0.003 1 647 59 62 GLY HA2 H 4.091 0.006 2 648 59 62 GLY HA3 H 3.824 0.006 2 649 59 62 GLY CA C 45.562 0.016 1 650 59 62 GLY N N 108.976 0 1 651 60 63 TYR H H 7.283 0.004 1 652 60 63 TYR HA H 4.619 0.004 1 653 60 63 TYR HB2 H 2.712 0.002 2 654 60 63 TYR HB3 H 2.681 0.003 2 655 60 63 TYR HD1 H 7.052 0.005 3 656 60 63 TYR HD2 H 7.052 0.005 3 657 60 63 TYR HE1 H 6.853 0.003 3 658 60 63 TYR HE2 H 6.853 0.003 3 659 60 63 TYR CA C 60.412 0 1 660 60 63 TYR CB C 40.339 0 1 661 60 63 TYR CD1 C 132.752 0 3 662 60 63 TYR CE1 C 118.693 0 3 663 60 63 TYR N N 117.859 0 1 664 61 64 ARG H H 9.296 0.003 1 665 61 64 ARG HA H 5.634 0.002 1 666 61 64 ARG HB2 H 1.791 0.006 2 667 61 64 ARG HB3 H 1.695 0.002 2 668 61 64 ARG HD2 H 3.297 0.002 2 669 61 64 ARG HD3 H 2.974 0.003 2 670 61 64 ARG HG2 H 1.635 0.002 2 671 61 64 ARG HG3 H 1.544 0.002 2 672 61 64 ARG CA C 54.114 0 1 673 61 64 ARG CB C 33.245 0 1 674 61 64 ARG CD C 43.988 0 1 675 61 64 ARG CG C 26.307 0 1 676 61 64 ARG N N 117.912 0 1 677 62 65 LEU H H 9.077 0.002 1 678 62 65 LEU HA H 5.459 0 1 679 62 65 LEU HB2 H 1.921 0.005 2 680 62 65 LEU HB3 H 1.785 0.004 2 681 62 65 LEU HD1 H 1.108 0.002 2 682 62 65 LEU HD2 H 1.008 0.001 2 683 62 65 LEU HG H 1.991 0.007 1 684 62 65 LEU CA C 54.114 0 1 685 62 65 LEU CB C 46.977 0 1 686 62 65 LEU CD1 C 27.675 0 2 687 62 65 LEU CD2 C 26.55 0.002 2 688 62 65 LEU CG C 26.817 0 1 689 62 65 LEU N N 123.59 0.024 1 690 63 66 VAL H H 8.729 0.003 1 691 63 66 VAL HA H 5.206 0.001 1 692 63 66 VAL HB H 1.741 0 1 693 63 66 VAL HG1 H 0.85 0 2 694 63 66 VAL HG2 H 0.807 0.001 2 695 63 66 VAL CA C 60.112 0 1 696 63 66 VAL CB C 34.296 0 1 697 63 66 VAL CG1 C 22.67 0 2 698 63 66 VAL CG2 C 22.004 0 2 699 63 66 VAL N N 123.237 0 1 700 64 67 TYR H H 8.976 0.003 1 701 64 67 TYR HA H 5.745 0.001 1 702 64 67 TYR HB2 H 2.674 0.001 2 703 64 67 TYR HB3 H 2.357 0.001 2 704 64 67 TYR HD1 H 6.585 0.004 3 705 64 67 TYR HD2 H 6.585 0.004 3 706 64 67 TYR HE1 H 6.326 0.007 3 707 64 67 TYR HE2 H 6.326 0.007 3 708 64 67 TYR CA C 53.968 0 1 709 64 67 TYR CB C 42.534 0 1 710 64 67 TYR CD1 C 133.231 0 3 711 64 67 TYR CE1 C 116.825 0 3 712 64 67 TYR N N 124.227 0 1 713 65 68 GLN H H 9.696 0.001 1 714 65 68 GLN HA H 5.64 0 1 715 65 68 GLN HB2 H 2.458 0.001 2 716 65 68 GLN HB3 H 2.369 0 2 717 65 68 GLN HE21 H 7.192 0 2 718 65 68 GLN HE22 H 6.377 0.002 2 719 65 68 GLN HG2 H 2.129 0.002 2 720 65 68 GLN HG3 H 2.106 0 2 721 65 68 GLN CA C 52.933 0 1 722 65 68 GLN CB C 33.585 0 1 723 65 68 GLN CG C 34.147 0 1 724 65 68 GLN N N 122.541 0 1 725 65 68 GLN NE2 N 107.947 0 1 726 66 69 VAL H H 9.05 0.001 1 727 66 69 VAL HA H 4.513 0.002 1 728 66 69 VAL HB H 2.093 0.002 1 729 66 69 VAL HG1 H 0.957 0 2 730 66 69 VAL HG2 H 0.941 0.002 2 731 66 69 VAL CA C 62.534 0 1 732 66 69 VAL CB C 33.052 0 1 733 66 69 VAL CG1 C 24.6 0 2 734 66 69 VAL CG2 C 22.352 0 2 735 66 69 VAL N N 127.437 0 1 736 67 70 ILE H H 9.385 0.002 1 737 67 70 ILE HA H 4.475 0.002 1 738 67 70 ILE HB H 2.057 0.001 1 739 67 70 ILE HD1 H 0.865 0.002 1 740 67 70 ILE HG12 H 1.544 0 2 741 67 70 ILE HG13 H 0.997 0 2 742 67 70 ILE HG2 H 0.956 0.001 1 743 67 70 ILE CA C 59.863 0 1 744 67 70 ILE CB C 37.487 0 1 745 67 70 ILE CD1 C 14.117 0 1 746 67 70 ILE CG1 C 26.7 0 1 747 67 70 ILE CG2 C 19.405 0 1 748 67 70 ILE N N 129.296 0.052 1 749 68 71 ASP H H 9.343 0.003 1 750 68 71 ASP HA H 4.595 0.005 1 751 68 71 ASP HB2 H 2.747 0.001 2 752 68 71 ASP HB3 H 2.666 0.001 2 753 68 71 ASP CA C 58.841 0 1 754 68 71 ASP CB C 40.637 0 1 755 68 71 ASP N N 128.749 0 1 756 69 72 GLU H H 9.718 0.002 1 757 69 72 GLU HA H 4.124 0.001 1 758 69 72 GLU HB2 H 2.127 0.001 2 759 69 72 GLU HB3 H 2.019 0 2 760 69 72 GLU HG2 H 2.341 0 2 761 69 72 GLU HG3 H 2.341 0 2 762 69 72 GLU CA C 59.335 0 1 763 69 72 GLU CB C 29.131 0 1 764 69 72 GLU CG C 36.326 0 1 765 69 72 GLU N N 118.929 0 1 766 70 73 LYS H H 6.653 0.001 1 767 70 73 LYS HA H 4.517 0.001 1 768 70 73 LYS HB2 H 2.101 0.002 2 769 70 73 LYS HB3 H 1.442 0.003 2 770 70 73 LYS HD2 H 1.655 0.002 2 771 70 73 LYS HD3 H 1.586 0.001 2 772 70 73 LYS HE2 H 2.901 0.001 2 773 70 73 LYS HE3 H 2.901 0.001 2 774 70 73 LYS HG2 H 1.4 0.002 2 775 70 73 LYS HG3 H 1.362 0.002 2 776 70 73 LYS CA C 54.587 0 1 777 70 73 LYS CB C 33.843 0.004 1 778 70 73 LYS CD C 28.839 0.036 1 779 70 73 LYS CE C 41.711 0 1 780 70 73 LYS CG C 25.248 0 1 781 70 73 LYS N N 114.113 0 1 782 71 74 VAL H H 7.832 0.002 1 783 71 74 VAL HA H 3.012 0.002 1 784 71 74 VAL HB H 2.351 0.001 1 785 71 74 VAL HG1 H 0.361 0.002 2 786 71 74 VAL HG2 H 0.771 0.002 2 787 71 74 VAL CA C 63.09 0 1 788 71 74 VAL CB C 29.226 0 1 789 71 74 VAL CG1 C 23.526 0 2 790 71 74 VAL CG2 C 20.954 0 2 791 71 74 VAL N N 119.223 0 1 792 72 75 VAL H H 7.732 0.001 1 793 72 75 VAL HA H 4.95 0.002 1 794 72 75 VAL HB H 1.738 0.003 1 795 72 75 VAL HG1 H 0.97 0.001 2 796 72 75 VAL HG2 H 0.942 0.003 2 797 72 75 VAL CA C 60.455 0 1 798 72 75 VAL CB C 37.925 0 1 799 72 75 VAL CG1 C 23.481 0 2 800 72 75 VAL CG2 C 22.024 0 2 801 72 75 VAL N N 117.19 0 1 802 73 76 VAL H H 9.026 0.002 1 803 73 76 VAL HA H 4.349 0.003 1 804 73 76 VAL HB H 1.841 0.003 1 805 73 76 VAL HG1 H 0.53 0.002 2 806 73 76 VAL HG2 H 0.308 0.002 2 807 73 76 VAL CA C 62.527 0 1 808 73 76 VAL CB C 32.882 0 1 809 73 76 VAL CG1 C 22.932 0 2 810 73 76 VAL CG2 C 20.405 0 2 811 73 76 VAL N N 128.347 0 1 812 74 77 PHE H H 9.629 0.001 1 813 74 77 PHE HA H 5.898 0.001 1 814 74 77 PHE HB2 H 3.442 0.001 2 815 74 77 PHE HB3 H 2.997 0 2 816 74 77 PHE HD1 H 7.293 0.006 3 817 74 77 PHE HD2 H 7.293 0.006 3 818 74 77 PHE HE1 H 7.083 0.009 3 819 74 77 PHE HE2 H 7.083 0.009 3 820 74 77 PHE HZ H 7.329 0.006 1 821 74 77 PHE CA C 51.863 0 1 822 74 77 PHE CB C 40.214 0.139 1 823 74 77 PHE CD1 C 130.8 0 3 824 74 77 PHE CE1 C 130.66 0 3 825 74 77 PHE CZ C 128.778 0 1 826 74 77 PHE N N 128.802 0 1 827 75 78 VAL H H 9.535 0.001 1 828 75 78 VAL HA H 3.712 0.005 1 829 75 78 VAL HB H 0.769 0.003 1 830 75 78 VAL HG1 H 0.457 0.002 2 831 75 78 VAL HG2 H 0.258 0.002 2 832 75 78 VAL CA C 63.939 0 1 833 75 78 VAL CB C 31.079 0 1 834 75 78 VAL CG1 C 22.392 0 2 835 75 78 VAL CG2 C 21.067 0 2 836 75 78 VAL N N 128.588 0 1 837 76 79 ILE H H 8.515 0.004 1 838 76 79 ILE HA H 3.443 0.002 1 839 76 79 ILE HB H 1.083 0.001 1 840 76 79 ILE HD1 H 0.556 0.002 1 841 76 79 ILE HG12 H 1.165 0.002 2 842 76 79 ILE HG13 H 0.345 0.003 2 843 76 79 ILE HG2 H 0.664 0.001 1 844 76 79 ILE CA C 61.95 0 1 845 76 79 ILE CB C 40.8 0 1 846 76 79 ILE CD1 C 14.908 0 1 847 76 79 ILE CG1 C 27.939 0.054 1 848 76 79 ILE CG2 C 19.799 0 1 849 76 79 ILE N N 126.287 0 1 850 77 80 SER H H 7.18 0.004 1 851 77 80 SER HA H 4.506 0.002 1 852 77 80 SER HB2 H 3.745 0.001 2 853 77 80 SER HB3 H 3.092 0.001 2 854 77 80 SER CA C 57.464 0 1 855 77 80 SER CB C 64.912 0.007 1 856 77 80 SER N N 111.625 0 1 857 78 81 VAL H H 8.641 0.001 1 858 78 81 VAL HA H 5.066 0.003 1 859 78 81 VAL HB H 2.366 0.002 1 860 78 81 VAL HG1 H 1.304 0.001 2 861 78 81 VAL HG2 H 1.243 0.001 2 862 78 81 VAL CA C 60.913 0 1 863 78 81 VAL CB C 35.01 0 1 864 78 81 VAL CG1 C 22.435 0 2 865 78 81 VAL CG2 C 21.601 0 2 866 78 81 VAL N N 126.742 0 1 867 79 82 GLY H H 8.658 0.006 1 868 79 82 GLY HA2 H 4.37 0.003 2 869 79 82 GLY HA3 H 4.16 0 2 870 79 82 GLY CA C 46.036 0.033 1 871 79 82 GLY N N 111.223 0 1 872 80 83 LYS H H 8.569 0.002 1 873 80 83 LYS HA H 4.369 0.004 1 874 80 83 LYS HB2 H 1.215 0.001 2 875 80 83 LYS HB3 H 1.215 0.001 2 876 80 83 LYS HD2 H 1.27 0.002 2 877 80 83 LYS HD3 H 1.221 0.001 2 878 80 83 LYS HE2 H 2.816 0.002 2 879 80 83 LYS HE3 H 2.816 0.002 2 880 80 83 LYS HG2 H 1.011 0.001 2 881 80 83 LYS HG3 H 0.715 0.001 2 882 80 83 LYS CA C 54.855 0.001 1 883 80 83 LYS CB C 34.866 0 1 884 80 83 LYS CD C 28.809 0.021 1 885 80 83 LYS CE C 41.752 0 1 886 80 83 LYS CG C 23.737 0 1 887 80 83 LYS N N 121.257 0 1 888 81 84 ALA H H 8.334 0.002 1 889 81 84 ALA HA H 4.274 0.001 1 890 81 84 ALA HB H 1.329 0.002 1 891 81 84 ALA CA C 52.003 0 1 892 81 84 ALA CB C 19.185 0 1 893 81 84 ALA N N 126.662 0 1 894 82 85 GLU H H 8.638 0.004 1 895 82 85 GLU HA H 4.214 0 1 896 82 85 GLU HB2 H 1.915 0 2 897 82 85 GLU HB3 H 1.915 0 2 898 82 85 GLU HG2 H 2.255 0 2 899 82 85 GLU HG3 H 2.255 0 2 900 82 85 GLU CA C 56.366 0 1 901 82 85 GLU CB C 30.238 0 1 902 82 85 GLU CG C 36 0 1 903 82 85 GLU N N 121.819 0 1 904 83 86 ALA H H 8.462 0.005 1 905 83 86 ALA HA H 4.341 0 1 906 83 86 ALA HB H 1.389 0.001 1 907 83 86 ALA CA C 52.156 0 1 908 83 86 ALA CB C 19.206 0 1 909 83 86 ALA N N 125.35 0 1 910 84 87 SER H H 8.309 0.003 1 911 84 87 SER HA H 4.4 0 1 912 84 87 SER HB2 H 3.88 0 2 913 84 87 SER HB3 H 3.82 0 2 914 84 87 SER CA C 58.058 0 1 915 84 87 SER CB C 63.845 0 1 916 84 87 SER N N 115.397 0 1 917 85 88 GLU H H 8.443 0.003 1 918 85 88 GLU HA H 4.318 0.001 1 919 85 88 GLU HB2 H 2.008 0 2 920 85 88 GLU HB3 H 1.935 0 2 921 85 88 GLU HG2 H 2.233 0 2 922 85 88 GLU HG3 H 2.233 0 2 923 85 88 GLU CA C 56.465 0 1 924 85 88 GLU CB C 30.464 0 1 925 85 88 GLU CG C 36.586 0 1 926 85 88 GLU N N 122.947 0 1 927 86 89 VAL H H 8.098 0.001 1 928 86 89 VAL HA H 4.044 0 1 929 86 89 VAL HB H 1.985 0.003 1 930 86 89 VAL HG1 H 0.883 0.001 2 931 86 89 VAL HG2 H 0.842 0 2 932 86 89 VAL CA C 62.293 0 1 933 86 89 VAL CB C 32.703 0 1 934 86 89 VAL CG1 C 20.489 0 2 935 86 89 VAL CG2 C 21.034 0 2 936 86 89 VAL N N 120.884 0 1 937 87 90 TYR H H 8.313 0.006 1 938 87 90 TYR HA H 4.623 0.001 1 939 87 90 TYR HB2 H 3.073 0.001 2 940 87 90 TYR HB3 H 2.969 0 2 941 87 90 TYR HD1 H 7.129 0 3 942 87 90 TYR HD2 H 7.129 0 3 943 87 90 TYR HE1 H 6.822 0 3 944 87 90 TYR HE2 H 6.822 0 3 945 87 90 TYR CA C 57.791 0 1 946 87 90 TYR CB C 38.795 0.002 1 947 87 90 TYR CD1 C 133.231 0 3 948 87 90 TYR CE1 C 118.232 0 3 949 87 90 TYR N N 124.634 0 1 950 88 91 SER H H 8.14 0.004 1 951 88 91 SER HA H 4.411 0.003 1 952 88 91 SER HB2 H 3.872 0 2 953 88 91 SER HB3 H 3.816 0 2 954 88 91 SER CA C 58.396 0 1 955 88 91 SER CB C 63.703 0 1 956 88 91 SER N N 118.447 0 1 957 89 92 GLU H H 8.4 0.008 1 958 89 92 GLU HA H 4.245 0 1 959 89 92 GLU HB2 H 2.114 0 2 960 89 92 GLU HB3 H 1.961 0 2 961 89 92 GLU HG2 H 2.317 0 2 962 89 92 GLU HG3 H 2.317 0 2 963 89 92 GLU CA C 56.465 0 1 964 89 92 GLU CB C 29.471 0 1 965 89 92 GLU CG C 36 0 1 966 89 92 GLU N N 122.947 0 1 967 90 93 ALA H H 8.224 0 1 968 90 93 ALA HA H 4.287 0.001 1 969 90 93 ALA HB H 1.395 0 1 970 90 93 ALA CA C 52.598 0 1 971 90 93 ALA CB C 18.864 0 1 972 90 93 ALA N N 124.404 0 1 973 91 94 VAL H H 7.971 0.009 1 974 91 94 VAL HA H 4.06 0.001 1 975 91 94 VAL HB H 2.069 0 1 976 91 94 VAL HG1 H 0.957 0 2 977 91 94 VAL HG2 H 0.925 0.002 2 978 91 94 VAL CA C 62.072 0 1 979 91 94 VAL CB C 32.601 0 1 980 91 94 VAL CG1 C 20.703 0 2 981 91 94 VAL CG2 C 21.107 0 2 982 91 94 VAL N N 119.33 0 1 983 92 95 LYS H H 8.271 0.001 1 984 92 95 LYS HA H 4.313 0.003 1 985 92 95 LYS HB2 H 1.82 0.003 2 986 92 95 LYS HB3 H 1.766 0.002 2 987 92 95 LYS HD2 H 1.674 0.003 2 988 92 95 LYS HD3 H 1.674 0.003 2 989 92 95 LYS HE2 H 2.991 0.001 2 990 92 95 LYS HE3 H 2.991 0.001 2 991 92 95 LYS HG2 H 1.479 0.002 2 992 92 95 LYS HG3 H 1.411 0.002 2 993 92 95 LYS CA C 56.078 0 1 994 92 95 LYS CB C 32.924 0 1 995 92 95 LYS CD C 28.974 0 1 996 92 95 LYS CE C 41.487 0 1 997 92 95 LYS CG C 24.745 0 1 998 92 95 LYS N N 124.941 0 1 999 93 96 ARG H H 8.317 0.012 1 1000 93 96 ARG HA H 4.36 0.001 1 1001 93 96 ARG HB2 H 1.826 0.002 2 1002 93 96 ARG HB3 H 1.766 0.002 2 1003 93 96 ARG HD2 H 3.211 0.001 2 1004 93 96 ARG HD3 H 3.211 0.001 2 1005 93 96 ARG HG2 H 1.655 0.002 2 1006 93 96 ARG HG3 H 1.584 0.001 2 1007 93 96 ARG CA C 55.901 0 1 1008 93 96 ARG CB C 30.906 0 1 1009 93 96 ARG CD C 43.257 0 1 1010 93 96 ARG CG C 27.152 0 1 1011 93 96 ARG N N 122.918 0 1 1012 94 97 ILE H H 8.251 0.003 1 1013 94 97 ILE HA H 4.184 0 1 1014 94 97 ILE HB H 1.896 0.001 1 1015 94 97 ILE HD1 H 0.874 0.002 1 1016 94 97 ILE HG12 H 1.51 0.003 2 1017 94 97 ILE HG13 H 1.195 0.002 2 1018 94 97 ILE HG2 H 0.932 0.001 1 1019 94 97 ILE CA C 60.946 0 1 1020 94 97 ILE CB C 38.298 0 1 1021 94 97 ILE CD1 C 12.598 0 1 1022 94 97 ILE CG1 C 26.969 0.087 1 1023 94 97 ILE CG2 C 17.367 0 1 1024 94 97 ILE N N 123.301 0 1 1025 95 98 LEU H H 7.934 0 1 1026 95 98 LEU HA H 4.214 0 1 1027 95 98 LEU HB2 H 1.597 0 2 1028 95 98 LEU HB3 H 1.597 0 2 1029 95 98 LEU HD1 H 0.918 0 2 1030 95 98 LEU HD2 H 0.864 0 2 1031 95 98 LEU HG H 1.597 0 1 1032 95 98 LEU CA C 56.625 0 1 1033 95 98 LEU CB C 43.279 0 1 1034 95 98 LEU CD1 C 24.998 0 2 1035 95 98 LEU CD2 C 23.571 0 2 1036 95 98 LEU CG C 27.289 0 1 1037 95 98 LEU N N 132.344 0 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit B' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 2 SER HA H 4.499 0 1 2 -1 2 SER HB2 H 3.859 0 2 3 -1 2 SER HB3 H 3.835 0 2 4 -1 2 SER CA C 57.973 0 1 5 -1 2 SER CB C 63.675 0 1 6 0 3 HIS HA H 4.713 0 1 7 0 3 HIS HB2 H 3.236 0 2 8 0 3 HIS HB3 H 3.145 0 2 9 0 3 HIS CA C 55.559 0 1 10 0 3 HIS CB C 29.618 0 1 11 47 4 LYS H H 8.389 0 1 12 47 4 LYS HA H 4.29 0 1 13 47 4 LYS HB2 H 1.806 0 2 14 47 4 LYS HB3 H 1.74 0 2 15 47 4 LYS HD2 H 1.68 0 2 16 47 4 LYS HD3 H 1.68 0 2 17 47 4 LYS HE2 H 2.993 0 2 18 47 4 LYS HE3 H 2.993 0 2 19 47 4 LYS HG2 H 1.423 0 2 20 47 4 LYS HG3 H 1.387 0 2 21 47 4 LYS C C 176.248 0 1 22 47 4 LYS CA C 56.386 0 1 23 47 4 LYS CB C 32.815 0 1 24 47 4 LYS CD C 28.933 0 1 25 47 4 LYS CE C 41.873 0 1 26 47 4 LYS CG C 24.683 0.007 1 27 47 4 LYS N N 123.119 0 1 28 48 5 GLN H H 8.533 0.001 1 29 48 5 GLN HA H 4.39 0 1 30 48 5 GLN HB2 H 2.11 0 2 31 48 5 GLN HB3 H 2.018 0 2 32 48 5 GLN HE21 H 7.589 0.002 2 33 48 5 GLN HE22 H 6.917 0.002 2 34 48 5 GLN HG2 H 2.38 0 2 35 48 5 GLN HG3 H 2.38 0 2 36 48 5 GLN C C 175.953 0 1 37 48 5 GLN CA C 55.76 0 1 38 48 5 GLN CB C 29.225 0 1 39 48 5 GLN CG C 33.232 0 1 40 48 5 GLN N N 122.121 0 1 41 48 5 GLN NE2 N 112.633 0.011 1 42 49 6 THR H H 8.281 0.001 1 43 49 6 THR HA H 4.316 0.001 1 44 49 6 THR HB H 4.185 0 1 45 49 6 THR HG2 H 1.193 0 1 46 49 6 THR C C 174.156 0 1 47 49 6 THR CA C 61.724 0 1 48 49 6 THR CB C 69.452 0 1 49 49 6 THR CG2 C 21.424 0 1 50 49 6 THR N N 116.639 0 1 51 50 7 LEU H H 8.328 0.001 1 52 50 7 LEU HA H 4.381 0 1 53 50 7 LEU HB2 H 1.648 0 2 54 50 7 LEU HB3 H 1.592 0 2 55 50 7 LEU HD1 H 0.9 0 2 56 50 7 LEU HD2 H 0.855 0 2 57 50 7 LEU HG H 1.62 0 1 58 50 7 LEU C C 176.985 0 1 59 50 7 LEU CA C 55.093 0 1 60 50 7 LEU CB C 42.122 0 1 61 50 7 LEU CD1 C 24.886 0 2 62 50 7 LEU CD2 C 23.48 0 2 63 50 7 LEU CG C 26.976 0 1 64 50 7 LEU N N 125.001 0 1 65 51 8 LEU H H 8.264 0.001 1 66 51 8 LEU HA H 4.41 0 1 67 51 8 LEU HB2 H 1.641 0 2 68 51 8 LEU HB3 H 1.59 0 2 69 51 8 LEU HD1 H 0.902 0 2 70 51 8 LEU HD2 H 0.857 0 2 71 51 8 LEU HG H 1.631 0 1 72 51 8 LEU C C 177.235 0 1 73 51 8 LEU CA C 54.936 0 1 74 51 8 LEU CB C 42.292 0 1 75 51 8 LEU CD1 C 25.054 0 2 76 51 8 LEU CD2 C 23.602 0 2 77 51 8 LEU CG C 26.958 0 1 78 51 8 LEU N N 123.073 0 1 79 52 9 SER H H 8.499 0.001 1 80 52 9 SER HA H 4.41 0 1 81 52 9 SER HB2 H 3.975 0 2 82 52 9 SER HB3 H 3.88 0 2 83 52 9 SER C C 174.083 0 1 84 52 9 SER CA C 57.757 0 1 85 52 9 SER CB C 63.734 0.074 1 86 52 9 SER N N 117.15 0 1 87 53 10 ASP H H 8.416 0.001 1 88 53 10 ASP HA H 4.575 0 1 89 53 10 ASP HB2 H 2.746 0 2 90 53 10 ASP HB3 H 2.675 0 2 91 53 10 ASP C C 176.911 0 1 92 53 10 ASP CA C 54.678 0 1 93 53 10 ASP CB C 40.771 0 1 94 53 10 ASP N N 122.632 0 1 95 54 11 GLU H H 8.486 0.001 1 96 54 11 GLU HA H 4.155 0 1 97 54 11 GLU HB2 H 2.0265 0 2 98 54 11 GLU HB3 H 1.97 0 2 99 54 11 GLU HG2 H 2.181 0 2 100 54 11 GLU HG3 H 2.167 0 2 101 54 11 GLU C C 177.22 0 1 102 54 11 GLU CA C 58.488 0 1 103 54 11 GLU CB C 29.615 0 1 104 54 11 GLU CG C 36.192 0 1 105 54 11 GLU N N 121.842 0 1 106 55 12 ASP H H 8.301 0.001 1 107 55 12 ASP HA H 4.47 0 1 108 55 12 ASP HB2 H 2.718 0 2 109 55 12 ASP HB3 H 2.69 0.002 2 110 55 12 ASP C C 177.161 0 1 111 55 12 ASP CA C 55.901 0 1 112 55 12 ASP CB C 40.503 0 1 113 55 12 ASP N N 120.309 0 1 114 56 13 ALA H H 8.114 0.002 1 115 56 13 ALA HA H 3.986 0 1 116 56 13 ALA HB H 1.48 0 1 117 56 13 ALA C C 180.446 0 1 118 56 13 ALA CA C 55.422 0.035 1 119 56 13 ALA CB C 18.001 0 1 120 56 13 ALA N N 122.864 0 1 121 57 14 GLU H H 8.105 0.001 1 122 57 14 GLU HA H 4.01 0 1 123 57 14 GLU HB2 H 2.147 0 2 124 57 14 GLU HB3 H 2.147 0 2 125 57 14 GLU HG2 H 2.418 0 2 126 57 14 GLU HG3 H 2.373 0 2 127 57 14 GLU C C 178.914 0 1 128 57 14 GLU CA C 59.175 0 1 129 57 14 GLU CB C 28.904 0 1 130 57 14 GLU CG C 36.138 0 1 131 57 14 GLU N N 117.931 0.035 1 132 58 15 LEU H H 7.813 0.001 1 133 58 15 LEU HA H 4.062 0 1 134 58 15 LEU HB2 H 1.83 0 2 135 58 15 LEU HB3 H 1.476 0 2 136 58 15 LEU HD1 H 0.735 0 2 137 58 15 LEU HD2 H 0.685 0 2 138 58 15 LEU HG H 1.653 0.002 1 139 58 15 LEU C C 178.634 0 1 140 58 15 LEU CA C 56.96 0.047 1 141 58 15 LEU CB C 41.973 0.062 1 142 58 15 LEU CD1 C 24.279 0 2 143 58 15 LEU CD2 C 23.379 0 2 144 58 15 LEU CG C 26.424 0.05 1 145 58 15 LEU N N 119.867 0 1 146 59 16 VAL H H 8.491 0.001 1 147 59 16 VAL HA H 3.365 0 1 148 59 16 VAL HB H 2.172 0.002 1 149 59 16 VAL HG1 H 1.025 0 2 150 59 16 VAL HG2 H 0.94 0.001 2 151 59 16 VAL C C 177.147 0 1 152 59 16 VAL CA C 67.142 0 1 153 59 16 VAL CB C 31.176 0.021 1 154 59 16 VAL CG1 C 23.96 0 2 155 59 16 VAL CG2 C 21.375 0 2 156 59 16 VAL N N 118.357 0 1 157 60 17 GLU H H 7.411 0.001 1 158 60 17 GLU HA H 4.015 0 1 159 60 17 GLU HB2 H 2.145 0 2 160 60 17 GLU HB3 H 2.136 0 2 161 60 17 GLU HG2 H 2.42 0 2 162 60 17 GLU HG3 H 2.373 0 2 163 60 17 GLU C C 179.636 0 1 164 60 17 GLU CA C 59.203 0 1 165 60 17 GLU CB C 28.97 0 1 166 60 17 GLU CG C 35.724 0 1 167 60 17 GLU N N 117.103 0 1 168 61 18 ILE H H 7.574 0.001 1 169 61 18 ILE HA H 3.83 0 1 170 61 18 ILE HB H 1.967 0.001 1 171 61 18 ILE HD1 H 0.848 0 1 172 61 18 ILE HG12 H 1.767 0.002 2 173 61 18 ILE HG13 H 1.14 0 2 174 61 18 ILE HG2 H 0.855 0 1 175 61 18 ILE C C 178.001 0 1 176 61 18 ILE CA C 63.982 0 1 177 61 18 ILE CB C 38.483 0 1 178 61 18 ILE CD1 C 13.549 0 1 179 61 18 ILE CG1 C 28.755 0 1 180 61 18 ILE CG2 C 16.098 0 1 181 61 18 ILE N N 120.727 0 1 182 62 19 VAL H H 8.294 0.001 1 183 62 19 VAL HA H 3.36 0 1 184 62 19 VAL HB H 2.124 0.003 1 185 62 19 VAL HG1 H 0.875 0 2 186 62 19 VAL HG2 H 0.86 0 2 187 62 19 VAL C C 177.338 0 1 188 62 19 VAL CA C 66.364 0.064 1 189 62 19 VAL CB C 31.203 0.044 1 190 62 19 VAL CG1 C 23.224 0 2 191 62 19 VAL CG2 C 22.469 0 2 192 62 19 VAL N N 119.635 0 1 193 63 20 LYS H H 8.78 0.001 1 194 63 20 LYS HA H 3.784 0.001 1 195 63 20 LYS HB2 H 1.886 0 2 196 63 20 LYS HB3 H 1.782 0 2 197 63 20 LYS HD2 H 1.652 0.003 2 198 63 20 LYS HD3 H 1.652 0.003 2 199 63 20 LYS HE2 H 2.913 0 2 200 63 20 LYS HE3 H 2.867 0 2 201 63 20 LYS HG2 H 1.715 0 2 202 63 20 LYS HG3 H 1.376 0.004 2 203 63 20 LYS C C 179.209 0 1 204 63 20 LYS CA C 60.096 0 1 205 63 20 LYS CB C 32.673 0 1 206 63 20 LYS CD C 29.623 0 1 207 63 20 LYS CE C 41.457 0 1 208 63 20 LYS CG C 26.014 0 1 209 63 20 LYS N N 118.009 0 1 210 64 21 GLU H H 7.567 0.001 1 211 64 21 GLU HA H 4.084 0 1 212 64 21 GLU HB2 H 2.191 0 2 213 64 21 GLU HB3 H 2.191 0 2 214 64 21 GLU HG2 H 2.312 0.002 2 215 64 21 GLU HG3 H 2.3 0 2 216 64 21 GLU C C 179.592 0 1 217 64 21 GLU CA C 58.728 0 1 218 64 21 GLU CB C 28.974 0 1 219 64 21 GLU CG C 35.608 0.005 1 220 64 21 GLU N N 117.452 0 1 221 65 22 ARG H H 8.156 0.001 1 222 65 22 ARG HA H 4.0535 0 1 223 65 22 ARG HB2 H 1.735 0 2 224 65 22 ARG HB3 H 1.691 0 2 225 65 22 ARG HD2 H 3.069 0 2 226 65 22 ARG HD3 H 2.892 0.001 2 227 65 22 ARG HG2 H 2.2005 0 2 228 65 22 ARG HG3 H 1.3805 0 2 229 65 22 ARG C C 177.986 0 1 230 65 22 ARG CA C 61.243 0 1 231 65 22 ARG CB C 29.98 0 1 232 65 22 ARG CD C 43.917 0 1 233 65 22 ARG CG C 29.107 0 1 234 65 22 ARG N N 119.635 0 1 235 66 23 LEU H H 8.436 0.001 1 236 66 23 LEU HA H 4.106 0.001 1 237 66 23 LEU HB2 H 1.86 0 2 238 66 23 LEU HB3 H 1.482 0 2 239 66 23 LEU HD1 H 0.714 0 2 240 66 23 LEU HD2 H 0.894 0 2 241 66 23 LEU HG H 1.77 0 1 242 66 23 LEU C C 178.62 0 1 243 66 23 LEU CA C 56.667 0 1 244 66 23 LEU CB C 41.465 0 1 245 66 23 LEU CD1 C 26.095 0 2 246 66 23 LEU CD2 C 22.731 0 2 247 66 23 LEU CG C 26.499 0 1 248 66 23 LEU N N 115.686 0 1 249 67 24 ARG H H 7.404 0.001 1 250 67 24 ARG HA H 4.1645 0 1 251 67 24 ARG HB2 H 1.974 0 2 252 67 24 ARG HB3 H 1.9445 0 2 253 67 24 ARG HD2 H 3.2885 0 2 254 67 24 ARG HD3 H 3.2885 0 2 255 67 24 ARG HG2 H 2.035 0 2 256 67 24 ARG HG3 H 1.685 0 2 257 67 24 ARG C C 177.147 0 1 258 67 24 ARG CA C 59.004 0 1 259 67 24 ARG CB C 30.472 0 1 260 67 24 ARG CD C 43.496 0 1 261 67 24 ARG CG C 27.671 0 1 262 67 24 ARG N N 118.427 0 1 263 68 25 ASN H H 7.322 0.002 1 264 68 25 ASN HA H 5.064 0 1 265 68 25 ASN HB2 H 2.851 0 2 266 68 25 ASN HB3 H 2.7145 0 2 267 68 25 ASN HD21 H 7.635 0.002 2 268 68 25 ASN HD22 H 6.914 0.001 2 269 68 25 ASN CA C 51.014 0 1 270 68 25 ASN CB C 38.696 0 1 271 68 25 ASN N N 114.083 0 1 272 68 25 ASN ND2 N 112.28 0.012 1 273 69 26 PRO HA H 4.521 0 1 274 69 26 PRO HB2 H 2.378 0.001 2 275 69 26 PRO HB3 H 1.9825 0 2 276 69 26 PRO HD2 H 3.64 0 2 277 69 26 PRO HD3 H 3.6 0 2 278 69 26 PRO HG2 H 2.155 0 2 279 69 26 PRO HG3 H 2.114 0 2 280 69 26 PRO C C 177.323 0 1 281 69 26 PRO CA C 63.698 0 1 282 69 26 PRO CB C 33.286 0 1 283 69 26 PRO CD C 49.208 0 1 284 69 26 PRO CG C 27.133 0 1 285 70 27 LYS H H 8.672 0.002 1 286 70 27 LYS HA H 4.98 0 1 287 70 27 LYS HB2 H 1.985 0 2 288 70 27 LYS HB3 H 1.882 0 2 289 70 27 LYS HD2 H 1.763 0 2 290 70 27 LYS HD3 H 1.64 0 2 291 70 27 LYS HE2 H 3.055 0 2 292 70 27 LYS HE3 H 2.965 0 2 293 70 27 LYS HG2 H 1.636 0.002 2 294 70 27 LYS HG3 H 1.435 0 2 295 70 27 LYS CA C 52.767 0 1 296 70 27 LYS CB C 33.54 0 1 297 70 27 LYS CD C 29.236 0 1 298 70 27 LYS CE C 42.013 0 1 299 70 27 LYS CG C 23.922 0 1 300 70 27 LYS N N 121.21 0 1 301 71 28 PRO HA H 4.467 0 1 302 71 28 PRO HB2 H 1.67 0 2 303 71 28 PRO HB3 H 1.633 0 2 304 71 28 PRO HD2 H 3.644 0.002 2 305 71 28 PRO HD3 H 3.206 0 2 306 71 28 PRO HG2 H 1.966 0 2 307 71 28 PRO HG3 H 1.616 0.001 2 308 71 28 PRO C C 177.235 0 1 309 71 28 PRO CA C 63.859 0 1 310 71 28 PRO CB C 32.632 0 1 311 71 28 PRO CD C 49.769 0 1 312 71 28 PRO CG C 27.196 0 1 313 72 29 VAL H H 9.036 0.001 1 314 72 29 VAL HA H 4.155 0 1 315 72 29 VAL HB H 2.2225 0 1 316 72 29 VAL HG1 H 0.888 0 2 317 72 29 VAL HG2 H 1.037 0 2 318 72 29 VAL C C 174.554 0 1 319 72 29 VAL CA C 61.506 0.023 1 320 72 29 VAL CB C 34.764 0 1 321 72 29 VAL CG1 C 20.751 0 2 322 72 29 VAL CG2 C 20.438 0 2 323 72 29 VAL N N 124.322 0.054 1 324 73 30 ARG H H 8.437 0.002 1 325 73 30 ARG HA H 5.195 0 1 326 73 30 ARG HB2 H 1.8515 0 2 327 73 30 ARG HB3 H 1.8 0 2 328 73 30 ARG HD2 H 3.8235 0 2 329 73 30 ARG HD3 H 3.25 0.004 2 330 73 30 ARG HG2 H 1.817 0 2 331 73 30 ARG HG3 H 1.367 0 2 332 73 30 ARG C C 176.248 0 1 333 73 30 ARG CA C 55.189 0 1 334 73 30 ARG CB C 27.764 0 1 335 73 30 ARG CD C 39.876 0 1 336 73 30 ARG CG C 24.479 0 1 337 73 30 ARG N N 129.461 0 1 338 74 31 VAL H H 8.822 0.001 1 339 74 31 VAL HA H 4.889 0.002 1 340 74 31 VAL HB H 1.9 0 1 341 74 31 VAL HG1 H 0.72 0 2 342 74 31 VAL HG2 H 0.609 0 2 343 74 31 VAL C C 173.965 0 1 344 74 31 VAL CA C 59.055 0 1 345 74 31 VAL CB C 35.653 0 1 346 74 31 VAL CG1 C 21.464 0 2 347 74 31 VAL CG2 C 19.323 0 2 348 74 31 VAL N N 123.375 0 1 349 75 32 THR H H 7.855 0.002 1 350 75 32 THR HA H 4.73 0 1 351 75 32 THR HB H 4.5 0 1 352 75 32 THR HG2 H 1.266 0 1 353 75 32 THR C C 175.865 0 1 354 75 32 THR CA C 59.052 0 1 355 75 32 THR CB C 71.228 0 1 356 75 32 THR CG2 C 21.761 0 1 357 75 32 THR N N 109.507 0 1 358 76 33 LEU H H 8.841 0.002 1 359 76 33 LEU HA H 3.773 0 1 360 76 33 LEU HB2 H 1.75 0 2 361 76 33 LEU HB3 H 1.4945 0 2 362 76 33 LEU HD1 H 0.94 0 2 363 76 33 LEU HD2 H 0.775 0 2 364 76 33 LEU HG H 1.72 0 1 365 76 33 LEU C C 178.737 0 1 366 76 33 LEU CA C 57.892 0 1 367 76 33 LEU CB C 41.057 0 1 368 76 33 LEU CD1 C 26.045 0 2 369 76 33 LEU CD2 C 23.899 0 2 370 76 33 LEU CG C 27.612 0 1 371 76 33 LEU N N 121.099 0 1 372 77 34 ASP H H 7.983 0.001 1 373 77 34 ASP HA H 4.431 0 1 374 77 34 ASP HB2 H 2.692 0.001 2 375 77 34 ASP HB3 H 2.53 0 2 376 77 34 ASP C C 177.088 0 1 377 77 34 ASP CA C 55.837 0 1 378 77 34 ASP CB C 40.498 0 1 379 77 34 ASP N N 113.851 0 1 380 78 35 GLU H H 7.561 0.001 1 381 78 35 GLU HA H 4.32 0 1 382 78 35 GLU HB2 H 2.125 0 2 383 78 35 GLU HB3 H 2.0815 0 2 384 78 35 GLU HG2 H 2.296 0 2 385 78 35 GLU HG3 H 2.12 0 2 386 78 35 GLU C C 175.482 0 1 387 78 35 GLU CA C 55.918 0 1 388 78 35 GLU CB C 30.767 0 1 389 78 35 GLU CG C 36.926 0.01 1 390 78 35 GLU N N 117.508 0 1 391 79 36 LEU H H 7.219 0.001 1 392 79 36 LEU HA H 4.13 0 1 393 79 36 LEU HB2 H 1.622 0 2 394 79 36 LEU HB3 H 1.4545 0 2 395 79 36 LEU HD1 H 0.0835 0 2 396 79 36 LEU HD2 H -0.6155 0 2 397 79 36 LEU HG H 1.34 0 1 398 79 36 LEU CA C 56.109 0 1 399 79 36 LEU CB C 42.384 0 1 400 79 36 LEU CD1 C 26.025 0 2 401 79 36 LEU CD2 C 19.829 0 2 402 79 36 LEU CG C 25.44 0 1 403 79 36 LEU N N 126.929 0 1 stop_ save_