data_16909 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for IRTKS-SH3 and EspFu-R47 complex ; _BMRB_accession_number 16909 _BMRB_flat_file_name bmr16909.str _Entry_type original _Submission_date 2010-04-30 _Accession_date 2010-04-30 _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 Kazlauskas Arunas . . 4 Vingadassalom Didier . . 5 Leong John M. . 6 Saksela Kalle . . 7 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 484 "13C chemical shifts" 285 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-04 original author . stop_ _Original_release_date 2012-01-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Recognition of tandem PxxP motifs as a unique Src homology 3-binding mode triggers pathogen-driven actin assembly' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aitio Olli . . 2 Hellman Maarit . . 3 Kazlauskas Arunas . . 4 Vingadassalom Didier . . 5 Leong John M. . 6 Saksela Kalle . . 7 Permi Perttu . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 107 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21743 _Page_last 21748 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'IRTKS-SH3 and EspFu-R47 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IRTKS-SH3 $IRTKS-SH3 EspFu-R47 $EspFu-R47 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_IRTKS-SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IRTKS-SH3 _Molecular_mass 7559.687 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSHMKKQKVKTIFPHTAGSN KTLLSFAQGDVITLLIPEEK DGWLYGEHDVSKARGWFPSS YTKLLEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 336 GLY 2 337 SER 3 338 HIS 4 339 MET 5 340 LYS 6 341 LYS 7 342 GLN 8 343 LYS 9 344 VAL 10 345 LYS 11 346 THR 12 347 ILE 13 348 PHE 14 349 PRO 15 350 HIS 16 351 THR 17 352 ALA 18 353 GLY 19 354 SER 20 355 ASN 21 356 LYS 22 357 THR 23 358 LEU 24 359 LEU 25 360 SER 26 361 PHE 27 362 ALA 28 363 GLN 29 364 GLY 30 365 ASP 31 366 VAL 32 367 ILE 33 368 THR 34 369 LEU 35 370 LEU 36 371 ILE 37 372 PRO 38 373 GLU 39 374 GLU 40 375 LYS 41 376 ASP 42 377 GLY 43 378 TRP 44 379 LEU 45 380 TYR 46 381 GLY 47 382 GLU 48 383 HIS 49 384 ASP 50 385 VAL 51 386 SER 52 387 LYS 53 388 ALA 54 389 ARG 55 390 GLY 56 391 TRP 57 392 PHE 58 393 PRO 59 394 SER 60 395 SER 61 396 TYR 62 397 THR 63 398 LYS 64 399 LEU 65 400 LEU 66 401 GLU 67 402 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KXC "1h, 13c, And 15n Chemical Shift Assignments For Irtks-Sh3 And Espfu- R47 Complex" 100.00 67 100.00 100.00 9.13e-41 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 100.00 67 100.00 100.00 9.13e-41 DBJ BAB15671 "unnamed protein product [Homo sapiens]" 95.52 174 100.00 100.00 8.26e-39 GB AAD20937 "similar to insulin receptor substrate BAP2; similar to PID:g4126477 [Homo sapiens]" 95.52 414 100.00 100.00 1.15e-36 GB AAF17223 "insulin receptor tyrosine kinase substrate [Homo sapiens]" 95.52 511 100.00 100.00 1.29e-36 GB AAH13888 "BAI1-associated protein 2-like 1 [Homo sapiens]" 95.52 511 100.00 100.00 1.29e-36 GB ACE87078 "BAI1-associated protein 2-like 1 protein [synthetic construct]" 95.52 511 100.00 100.00 1.29e-36 GB ACE87758 "BAI1-associated protein 2-like 1 protein [synthetic construct]" 95.52 511 100.00 100.00 1.29e-36 REF NP_061330 "brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 1 [Homo sapiens]" 95.52 511 100.00 100.00 1.29e-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 2.59e-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 1.21e-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 3.00e-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 3.76e-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 1.29e-36 stop_ save_ save_EspFu-R47 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EspFu-R47 _Molecular_mass 1834.082 _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence HIPPAPNWPAPTPPVQN loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 526 HIS 2 527 ILE 3 528 PRO 4 529 PRO 5 530 ALA 6 531 PRO 7 532 ASN 8 533 TRP 9 534 PRO 10 535 ALA 11 536 PRO 12 537 THR 13 538 PRO 14 539 PRO 15 540 VAL 16 541 GLN 17 542 ASN 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 18165 entity_3 100.00 48 100.00 100.00 9.10e-02 PDB 2KXC "1h, 13c, And 15n Chemical Shift Assignments For Irtks-Sh3 And Espfu- R47 Complex" 100.00 48 100.00 100.00 9.10e-02 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 100.00 48 100.00 100.00 9.10e-02 DBJ BAF45438 "type III secreted effector protein [Escherichia coli O157:H-]" 100.00 250 100.00 100.00 2.52e-01 DBJ BAF45439 "type III secreted effector protein [Escherichia coli O157:H-]" 100.00 250 100.00 100.00 2.52e-01 DBJ BAF45441 "type III secreted effector protein [Escherichia coli O157:H-]" 100.00 250 100.00 100.00 2.52e-01 DBJ BAF45442 "type III secreted effector protein [Escherichia coli O157:H-]" 100.00 250 100.00 100.00 2.52e-01 DBJ BAF45459 "type III secreted effector protein [Escherichia coli O103:H2]" 100.00 297 100.00 100.00 3.46e-01 GB AHG07829 "T3SS secreted effector TccP [Escherichia coli O145:H28 str. RM13514]" 100.00 297 100.00 100.00 3.49e-01 GB AHY69651 "T3SS secreted effector TccP [Escherichia coli O145:H28 str. RM12581]" 100.00 297 100.00 100.00 3.49e-01 GB EDV87064 "tir-cytoskeleton coupling protein [Escherichia coli E110019]" 100.00 208 100.00 100.00 4.96e-01 GB EDX28433 "tir-cytoskeleton coupling protein [Escherichia coli B171]" 100.00 189 100.00 100.00 5.11e-01 GB EFX10947 "T3SS secreted effector TccP2-like protein [Escherichia coli O157:H7 str. G5101]" 100.00 89 100.00 100.00 1.18e-01 REF WP_000296048 "hypothetical protein, partial [Escherichia coli]" 100.00 89 100.00 100.00 1.18e-01 REF WP_000302831 "EspF-like protein, partial [Escherichia coli]" 100.00 124 100.00 100.00 1.08e-01 REF WP_000319298 "hypothetical protein, partial [Escherichia coli]" 100.00 74 100.00 100.00 5.10e-02 REF WP_000341617 "hypothetical protein, partial [Escherichia coli]" 100.00 46 100.00 100.00 7.14e-02 REF WP_000807607 "secretion protein EspF [Escherichia coli]" 100.00 189 100.00 100.00 5.11e-01 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 $IRTKS-SH3 Human 9606 Eukaryota Metazoa Homo sapiens . $EspFu-R47 'E. coli' 562 Bacteria . Escherichia coli EHEC 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 $IRTKS-SH3 'recombinant technology' . Escherichia coli BL21(DE3) pET15b $EspFu-R47 '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 $IRTKS-SH3 0.48 mM '[U-98% 13C; U-98% 15N]' $EspFu-R47 0.48 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 'sodium phosphate' 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 $EspFu-R47 0.9 mM '[U-98% 13C; U-98% 15N]' $IRTKS-SH3 0.9 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 'sodium phosphate' 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_2.1 _Saveframe_category software _Name CYANA_2.1 _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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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_1 save_ save_3D_HBHA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 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_ ####################### # 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 7.0 . 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 ; We have used the water signal to locate the midpoint of the 1H axis, and then have given it a reference value where the temperature and the pH have been taken into account. In this case the value is 4.783 ppm. For the 13C axis, we then calculated the position of the transmitter using the DSS indirect shift ratio and ended up with this value of 175.571 ppm, in the carbonyl carbon region of the protein 13C spectrum. The midpoint of the aliphatic 13C spectrum is at 118 or 128 ppms from this value, depending on the spectrum. For the 15N axis, we calculated the midpoint of the 15N spectrum from the 1H midpoint using the indirect shift ratio of liquid ammonia, 0.101329118. ; 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 'methylene protons' ppm 0 na indirect . . . 0.25144953 water H 1 protons ppm 4.783 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na direct . . . 1.0 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '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' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IRTKS-SH3 _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 1 336 1 GLY HA2 H 3.817 0.020 2 2 336 1 GLY HA3 H 3.817 0.020 2 3 336 1 GLY CA C 45.226 0.400 1 4 337 2 SER HA H 4.516 0.020 1 5 337 2 SER HB2 H 3.834 0.020 2 6 337 2 SER HB3 H 3.834 0.020 2 7 337 2 SER CA C 59.487 0.400 1 8 337 2 SER CB C 65.184 0.400 1 9 338 3 HIS HA H 4.623 0.020 1 10 338 3 HIS HB2 H 3.117 0.020 2 11 338 3 HIS HB3 H 3.062 0.020 2 12 338 3 HIS HD2 H 6.984 0.020 1 13 338 3 HIS HE1 H 7.828 0.020 1 14 338 3 HIS CA C 57.760 0.400 1 15 338 3 HIS CB C 32.217 0.400 1 16 338 3 HIS CD2 C 120.872 0.400 1 17 338 3 HIS CE1 C 139.718 0.400 1 18 339 4 MET HA H 4.461 0.020 1 19 339 4 MET HB2 H 2.042 0.020 2 20 339 4 MET HB3 H 1.908 0.020 2 21 339 4 MET HE H 2.055 0.020 1 22 339 4 MET HG2 H 2.442 0.020 2 23 339 4 MET HG3 H 2.349 0.020 2 24 339 4 MET CA C 56.564 0.400 1 25 339 4 MET CE C 18.291 0.400 1 26 339 4 MET CG C 33.377 0.400 1 27 340 5 LYS HA H 4.621 0.020 1 28 340 5 LYS CA C 57.819 0.400 1 29 340 5 LYS CB C 32.208 0.400 1 30 341 6 LYS H H 8.252 0.020 1 31 341 6 LYS HA H 4.439 0.020 1 32 341 6 LYS HB2 H 2.045 0.020 2 33 341 6 LYS HB3 H 2.058 0.020 2 34 341 6 LYS CA C 56.555 0.400 1 35 341 6 LYS CB C 33.956 0.400 1 36 341 6 LYS N N 121.310 0.400 1 37 342 7 GLN H H 8.748 0.020 1 38 342 7 GLN HA H 4.379 0.020 1 39 342 7 GLN HB2 H 2.061 0.020 2 40 342 7 GLN HB3 H 2.061 0.020 2 41 342 7 GLN HE21 H 7.831 0.020 2 42 342 7 GLN HE22 H 6.989 0.020 2 43 342 7 GLN HG2 H 2.337 0.020 2 44 342 7 GLN HG3 H 2.299 0.020 2 45 342 7 GLN CA C 57.093 0.400 1 46 342 7 GLN CB C 32.298 0.400 1 47 342 7 GLN CG C 35.747 0.400 1 48 342 7 GLN N N 122.113 0.400 1 49 342 7 GLN NE2 N 113.255 0.400 1 50 343 8 LYS H H 8.561 0.020 1 51 343 8 LYS HA H 5.453 0.020 1 52 343 8 LYS HB2 H 1.690 0.020 2 53 343 8 LYS HB3 H 1.608 0.020 2 54 343 8 LYS HD2 H 1.519 0.020 2 55 343 8 LYS HD3 H 1.519 0.020 2 56 343 8 LYS HE2 H 2.901 0.020 2 57 343 8 LYS HE3 H 2.901 0.020 2 58 343 8 LYS HG2 H 1.506 0.020 2 59 343 8 LYS HG3 H 1.361 0.020 2 60 343 8 LYS CA C 55.876 0.400 1 61 343 8 LYS CB C 38.154 0.400 1 62 343 8 LYS CD C 30.605 0.400 1 63 343 8 LYS CE C 43.531 0.400 1 64 343 8 LYS CG C 26.825 0.400 1 65 343 8 LYS N N 120.626 0.400 1 66 344 9 VAL H H 9.095 0.020 1 67 344 9 VAL HA H 5.004 0.020 1 68 344 9 VAL HB H 1.971 0.020 1 69 344 9 VAL HG1 H 0.829 0.020 2 70 344 9 VAL HG2 H 0.620 0.020 2 71 344 9 VAL CA C 59.372 0.400 1 72 344 9 VAL CB C 36.483 0.400 1 73 344 9 VAL CG1 C 23.136 0.400 1 74 344 9 VAL CG2 C 20.550 0.400 1 75 344 9 VAL N N 111.125 0.400 1 76 345 10 LYS H H 8.993 0.020 1 77 345 10 LYS HA H 5.345 0.020 1 78 345 10 LYS HB2 H 1.636 0.020 2 79 345 10 LYS HB3 H 1.506 0.020 2 80 345 10 LYS HD2 H 1.587 0.020 2 81 345 10 LYS HD3 H 1.587 0.020 2 82 345 10 LYS HE2 H 2.850 0.020 2 83 345 10 LYS HE3 H 2.850 0.020 2 84 345 10 LYS HG2 H 1.340 0.020 2 85 345 10 LYS HG3 H 1.179 0.020 2 86 345 10 LYS CA C 54.165 0.400 1 87 345 10 LYS CB C 37.091 0.400 1 88 345 10 LYS CD C 30.793 0.400 1 89 345 10 LYS CE C 43.185 0.400 1 90 345 10 LYS CG C 25.888 0.400 1 91 345 10 LYS N N 120.038 0.400 1 92 346 11 THR H H 9.130 0.020 1 93 346 11 THR HA H 4.468 0.020 1 94 346 11 THR HB H 4.455 0.020 1 95 346 11 THR HG2 H -0.135 0.020 1 96 346 11 THR CA C 62.165 0.400 1 97 346 11 THR CB C 70.656 0.400 1 98 346 11 THR CG2 C 22.990 0.400 1 99 346 11 THR N N 116.990 0.400 1 100 347 12 ILE H H 9.235 0.020 1 101 347 12 ILE HA H 4.385 0.020 1 102 347 12 ILE HB H 1.878 0.020 1 103 347 12 ILE HD1 H 0.792 0.020 1 104 347 12 ILE HG12 H 1.097 0.020 2 105 347 12 ILE HG13 H 0.748 0.020 2 106 347 12 ILE HG2 H 0.652 0.020 1 107 347 12 ILE CA C 62.095 0.400 1 108 347 12 ILE CB C 40.258 0.400 1 109 347 12 ILE CD1 C 15.021 0.400 1 110 347 12 ILE CG1 C 28.059 0.400 1 111 347 12 ILE CG2 C 19.565 0.400 1 112 347 12 ILE N N 118.072 0.400 1 113 348 13 PHE H H 7.882 0.020 1 114 348 13 PHE HA H 4.907 0.020 1 115 348 13 PHE HB2 H 2.853 0.020 2 116 348 13 PHE HB3 H 2.521 0.020 2 117 348 13 PHE HD1 H 7.132 0.020 1 118 348 13 PHE HD2 H 7.132 0.020 1 119 348 13 PHE HE1 H 7.317 0.020 1 120 348 13 PHE HE2 H 7.317 0.020 1 121 348 13 PHE HZ H 6.966 0.020 1 122 348 13 PHE CA C 57.097 0.400 1 123 348 13 PHE CB C 43.837 0.400 1 124 348 13 PHE CD1 C 133.524 0.400 1 125 348 13 PHE CE1 C 132.597 0.400 1 126 348 13 PHE CZ C 133.199 0.400 1 127 348 13 PHE N N 120.423 0.400 1 128 349 14 PRO HA H 4.661 0.020 1 129 349 14 PRO HB2 H 2.421 0.020 2 130 349 14 PRO HB3 H 2.069 0.020 2 131 349 14 PRO HD2 H 3.600 0.020 2 132 349 14 PRO HD3 H 3.143 0.020 2 133 349 14 PRO HG2 H 1.996 0.020 2 134 349 14 PRO HG3 H 1.996 0.020 2 135 349 14 PRO CA C 63.922 0.400 1 136 349 14 PRO CB C 33.890 0.400 1 137 349 14 PRO CD C 51.218 0.400 1 138 349 14 PRO CG C 28.405 0.400 1 139 350 15 HIS H H 8.343 0.020 1 140 350 15 HIS HA H 4.892 0.020 1 141 350 15 HIS HB2 H 2.640 0.020 2 142 350 15 HIS HB3 H 1.330 0.020 2 143 350 15 HIS HD2 H 6.758 0.020 1 144 350 15 HIS HE1 H 7.732 0.020 1 145 350 15 HIS CA C 57.763 0.400 1 146 350 15 HIS CB C 34.114 0.400 1 147 350 15 HIS CD2 C 129.232 0.400 1 148 350 15 HIS CE1 C 137.101 0.400 1 149 350 15 HIS N N 118.399 0.400 1 150 351 16 THR H H 8.350 0.020 1 151 351 16 THR HA H 4.483 0.020 1 152 351 16 THR HB H 4.011 0.020 1 153 351 16 THR HG2 H 1.143 0.020 1 154 351 16 THR CA C 61.153 0.400 1 155 351 16 THR CB C 71.231 0.400 1 156 351 16 THR CG2 C 22.386 0.400 1 157 351 16 THR N N 121.860 0.400 1 158 352 17 ALA H H 8.401 0.020 1 159 352 17 ALA HA H 3.970 0.020 1 160 352 17 ALA HB H 1.346 0.020 1 161 352 17 ALA CA C 54.509 0.400 1 162 352 17 ALA CB C 21.991 0.400 1 163 352 17 ALA N N 127.854 0.400 1 164 353 18 GLY H H 8.181 0.020 1 165 353 18 GLY HA2 H 3.927 0.020 2 166 353 18 GLY HA3 H 3.702 0.020 2 167 353 18 GLY CA C 47.414 0.400 1 168 353 18 GLY N N 105.991 0.400 1 169 354 19 SER HA H 4.420 0.020 1 170 354 19 SER HB2 H 4.062 0.020 2 171 354 19 SER HB3 H 3.913 0.020 2 172 354 19 SER CA C 59.787 0.400 1 173 354 19 SER CB C 64.623 0.400 1 174 355 20 ASN H H 7.732 0.020 1 175 355 20 ASN HB2 H 3.269 0.020 2 176 355 20 ASN HB3 H 2.900 0.020 2 177 355 20 ASN HD21 H 8.154 0.020 2 178 355 20 ASN HD22 H 7.385 0.020 2 179 355 20 ASN CA C 54.164 0.400 1 180 355 20 ASN CB C 39.942 0.400 1 181 355 20 ASN N N 119.814 0.400 1 182 355 20 ASN ND2 N 113.300 0.400 1 183 356 21 LYS HA H 4.399 0.020 1 184 356 21 LYS HB2 H 2.124 0.020 2 185 356 21 LYS HB3 H 1.958 0.020 2 186 356 21 LYS HD2 H 1.772 0.020 2 187 356 21 LYS HD3 H 1.772 0.020 2 188 356 21 LYS HE2 H 3.093 0.020 2 189 356 21 LYS HE3 H 3.093 0.020 2 190 356 21 LYS HG2 H 1.632 0.020 2 191 356 21 LYS HG3 H 1.632 0.020 2 192 356 21 LYS CA C 59.039 0.400 1 193 356 21 LYS CB C 33.425 0.400 1 194 356 21 LYS CD C 30.131 0.400 1 195 356 21 LYS CE C 43.453 0.400 1 196 356 21 LYS CG C 26.223 0.400 1 197 357 22 THR H H 8.545 0.020 1 198 357 22 THR HA H 4.683 0.020 1 199 357 22 THR HB H 4.547 0.020 1 200 357 22 THR HG2 H 1.348 0.020 1 201 357 22 THR CA C 64.129 0.400 1 202 357 22 THR CB C 70.881 0.400 1 203 357 22 THR CG2 C 23.561 0.400 1 204 357 22 THR N N 108.897 0.400 1 205 358 23 LEU H H 7.413 0.020 1 206 358 23 LEU HA H 5.509 0.020 1 207 358 23 LEU HB2 H 2.113 0.020 2 208 358 23 LEU HB3 H 1.637 0.020 2 209 358 23 LEU HD1 H 1.277 0.020 2 210 358 23 LEU HD2 H 0.903 0.020 2 211 358 23 LEU HG H 1.802 0.020 1 212 358 23 LEU CA C 54.719 0.400 1 213 358 23 LEU CB C 45.359 0.400 1 214 358 23 LEU CD1 C 27.221 0.400 1 215 358 23 LEU CD2 C 25.308 0.400 1 216 358 23 LEU CG C 29.081 0.400 1 217 358 23 LEU N N 119.369 0.400 1 218 359 24 LEU H H 8.745 0.020 1 219 359 24 LEU HA H 4.625 0.020 1 220 359 24 LEU HB2 H 1.883 0.020 2 221 359 24 LEU HB3 H 0.944 0.020 2 222 359 24 LEU HD1 H 0.734 0.020 2 223 359 24 LEU HD2 H 0.909 0.020 2 224 359 24 LEU HG H 1.718 0.020 1 225 359 24 LEU CA C 54.680 0.400 1 226 359 24 LEU CB C 46.724 0.400 1 227 359 24 LEU CD1 C 27.789 0.400 1 228 359 24 LEU CD2 C 25.798 0.400 1 229 359 24 LEU CG C 28.151 0.400 1 230 359 24 LEU N N 121.566 0.400 1 231 360 25 SER H H 8.500 0.020 1 232 360 25 SER HA H 4.816 0.020 1 233 360 25 SER HB2 H 4.023 0.020 2 234 360 25 SER HB3 H 3.787 0.020 2 235 360 25 SER CA C 59.337 0.400 1 236 360 25 SER CB C 65.926 0.400 1 237 360 25 SER N N 121.877 0.400 1 238 361 26 PHE H H 8.850 0.020 1 239 361 26 PHE HA H 4.896 0.020 1 240 361 26 PHE HB2 H 3.744 0.020 2 241 361 26 PHE HB3 H 3.548 0.020 2 242 361 26 PHE HD1 H 6.856 0.020 1 243 361 26 PHE HD2 H 6.856 0.020 1 244 361 26 PHE HE1 H 7.075 0.020 1 245 361 26 PHE HE2 H 7.075 0.020 1 246 361 26 PHE HZ H 6.812 0.020 1 247 361 26 PHE CA C 57.359 0.400 1 248 361 26 PHE CB C 41.656 0.400 1 249 361 26 PHE CD1 C 134.684 0.400 1 250 361 26 PHE CE1 C 135.036 0.400 1 251 361 26 PHE CZ C 131.913 0.400 1 252 361 26 PHE N N 114.303 0.400 1 253 362 27 ALA H H 8.742 0.020 1 254 362 27 ALA HA H 4.794 0.020 1 255 362 27 ALA HB H 1.557 0.020 1 256 362 27 ALA CA C 51.347 0.400 1 257 362 27 ALA CB C 21.838 0.400 1 258 362 27 ALA N N 124.150 0.400 1 259 363 28 GLN H H 8.868 0.020 1 260 363 28 GLN HA H 3.644 0.020 1 261 363 28 GLN HB2 H 1.954 0.020 2 262 363 28 GLN HB3 H 1.690 0.020 2 263 363 28 GLN HE21 H 7.346 0.020 2 264 363 28 GLN HE22 H 6.854 0.020 2 265 363 28 GLN HG2 H 2.140 0.020 2 266 363 28 GLN HG3 H 1.957 0.020 2 267 363 28 GLN CA C 58.969 0.400 1 268 363 28 GLN CB C 30.066 0.400 1 269 363 28 GLN CG C 34.755 0.400 1 270 363 28 GLN N N 120.659 0.400 1 271 363 28 GLN NE2 N 110.700 0.400 1 272 364 29 GLY H H 8.302 0.020 1 273 364 29 GLY HA2 H 4.292 0.020 2 274 364 29 GLY HA3 H 3.496 0.020 2 275 364 29 GLY CA C 46.626 0.400 1 276 364 29 GLY N N 116.430 0.400 1 277 365 30 ASP H H 7.535 0.020 1 278 365 30 ASP HA H 4.658 0.020 1 279 365 30 ASP HB2 H 2.594 0.020 2 280 365 30 ASP HB3 H 2.263 0.020 2 281 365 30 ASP CA C 55.236 0.400 1 282 365 30 ASP CB C 43.341 0.400 1 283 365 30 ASP N N 122.006 0.400 1 284 366 31 VAL H H 8.016 0.020 1 285 366 31 VAL HA H 4.783 0.020 1 286 366 31 VAL HB H 1.730 0.020 1 287 366 31 VAL HG1 H 0.834 0.020 2 288 366 31 VAL HG2 H 0.834 0.020 2 289 366 31 VAL CA C 62.949 0.400 1 290 366 31 VAL CB C 34.657 0.400 1 291 366 31 VAL CG1 C 24.024 0.400 1 292 366 31 VAL CG2 C 23.182 0.400 1 293 366 31 VAL N N 118.820 0.400 1 294 367 32 ILE H H 8.486 0.020 1 295 367 32 ILE HA H 4.338 0.020 1 296 367 32 ILE HB H 1.170 0.020 1 297 367 32 ILE HD1 H -0.377 0.020 1 298 367 32 ILE HG12 H 0.459 0.020 2 299 367 32 ILE HG13 H 0.416 0.020 2 300 367 32 ILE HG2 H 0.350 0.020 1 301 367 32 ILE CA C 59.274 0.400 1 302 367 32 ILE CB C 42.473 0.400 1 303 367 32 ILE CD1 C 14.779 0.400 1 304 367 32 ILE CG1 C 28.618 0.400 1 305 367 32 ILE CG2 C 18.654 0.400 1 306 367 32 ILE N N 125.932 0.400 1 307 368 33 THR H H 9.025 0.020 1 308 368 33 THR HA H 4.474 0.020 1 309 368 33 THR HB H 3.974 0.020 1 310 368 33 THR HG2 H 1.121 0.020 1 311 368 33 THR CA C 64.676 0.400 1 312 368 33 THR CB C 70.889 0.400 1 313 368 33 THR CG2 C 22.896 0.400 1 314 368 33 THR N N 123.433 0.400 1 315 369 34 LEU H H 9.041 0.020 1 316 369 34 LEU HA H 4.342 0.020 1 317 369 34 LEU HB2 H 1.452 0.020 2 318 369 34 LEU HB3 H 2.048 0.020 2 319 369 34 LEU HD1 H 0.915 0.020 2 320 369 34 LEU HD2 H 0.962 0.020 2 321 369 34 LEU HG H 1.699 0.020 1 322 369 34 LEU CA C 56.852 0.400 1 323 369 34 LEU CB C 42.762 0.400 1 324 369 34 LEU CD1 C 26.604 0.400 1 325 369 34 LEU CD2 C 25.820 0.400 1 326 369 34 LEU CG C 28.386 0.400 1 327 369 34 LEU N N 125.916 0.400 1 328 370 35 LEU H H 8.523 0.020 1 329 370 35 LEU HA H 4.665 0.020 1 330 370 35 LEU HB2 H 1.745 0.020 2 331 370 35 LEU HB3 H 1.521 0.020 2 332 370 35 LEU HD1 H 0.725 0.020 2 333 370 35 LEU HD2 H 0.818 0.020 2 334 370 35 LEU HG H 1.555 0.020 1 335 370 35 LEU CA C 55.922 0.400 1 336 370 35 LEU CB C 44.968 0.400 1 337 370 35 LEU CD1 C 26.748 0.400 1 338 370 35 LEU CD2 C 23.651 0.400 1 339 370 35 LEU CG C 28.670 0.400 1 340 370 35 LEU N N 120.559 0.400 1 341 371 36 ILE H H 7.399 0.020 1 342 371 36 ILE HA H 4.796 0.020 1 343 371 36 ILE HB H 2.142 0.020 1 344 371 36 ILE HD1 H 0.998 0.020 1 345 371 36 ILE HG12 H 1.484 0.020 2 346 371 36 ILE HG13 H 1.152 0.020 2 347 371 36 ILE HG2 H 1.040 0.020 1 348 371 36 ILE CA C 59.382 0.400 1 349 371 36 ILE CB C 41.449 0.400 1 350 371 36 ILE CD1 C 15.541 0.400 1 351 371 36 ILE CG1 C 27.002 0.400 1 352 371 36 ILE CG2 C 19.138 0.400 1 353 371 36 ILE N N 114.016 0.400 1 354 372 37 PRO HA H 4.507 0.020 1 355 372 37 PRO HB2 H 2.168 0.020 2 356 372 37 PRO HB3 H 2.077 0.020 2 357 372 37 PRO HD2 H 3.942 0.020 2 358 372 37 PRO HD3 H 3.660 0.020 2 359 372 37 PRO HG2 H 2.040 0.020 2 360 372 37 PRO HG3 H 2.040 0.020 2 361 372 37 PRO CA C 65.198 0.400 1 362 372 37 PRO CB C 33.479 0.400 1 363 372 37 PRO CD C 52.094 0.400 1 364 372 37 PRO CG C 28.240 0.400 1 365 373 38 GLU H H 7.125 0.020 1 366 373 38 GLU HA H 4.538 0.020 1 367 373 38 GLU HB2 H 2.076 0.020 2 368 373 38 GLU HB3 H 1.978 0.020 2 369 373 38 GLU HG2 H 2.288 0.020 2 370 373 38 GLU HG3 H 2.223 0.020 2 371 373 38 GLU CA C 56.486 0.400 1 372 373 38 GLU CB C 33.164 0.400 1 373 373 38 GLU CG C 37.161 0.400 1 374 373 38 GLU N N 115.479 0.400 1 375 374 39 GLU H H 8.470 0.020 1 376 374 39 GLU HA H 4.591 0.020 1 377 374 39 GLU HB2 H 1.905 0.020 2 378 374 39 GLU HB3 H 1.905 0.020 2 379 374 39 GLU HG2 H 2.170 0.020 2 380 374 39 GLU HG3 H 2.170 0.020 2 381 374 39 GLU CA C 57.038 0.400 1 382 374 39 GLU CB C 32.520 0.400 1 383 374 39 GLU CG C 36.983 0.400 1 384 374 39 GLU N N 120.721 0.400 1 385 375 40 LYS H H 9.240 0.020 1 386 375 40 LYS HA H 4.690 0.020 1 387 375 40 LYS HB2 H 1.715 0.020 2 388 375 40 LYS HB3 H 1.715 0.020 2 389 375 40 LYS HD2 H 1.589 0.020 2 390 375 40 LYS HD3 H 1.589 0.020 2 391 375 40 LYS HG2 H 1.385 0.020 2 392 375 40 LYS HG3 H 1.385 0.020 2 393 375 40 LYS CA C 55.575 0.400 1 394 375 40 LYS CB C 34.168 0.400 1 395 375 40 LYS CD C 30.153 0.400 1 396 375 40 LYS CG C 25.581 0.400 1 397 375 40 LYS N N 122.905 0.400 1 398 376 41 ASP H H 9.181 0.020 1 399 376 41 ASP HA H 4.286 0.020 1 400 376 41 ASP HB2 H 3.024 0.020 2 401 376 41 ASP HB3 H 2.605 0.020 2 402 376 41 ASP CA C 56.726 0.400 1 403 376 41 ASP CB C 41.431 0.400 1 404 376 41 ASP N N 125.441 0.400 1 405 377 42 GLY H H 7.912 0.020 1 406 377 42 GLY HA2 H 4.032 0.020 2 407 377 42 GLY HA3 H 3.641 0.020 2 408 377 42 GLY CA C 46.403 0.400 1 409 377 42 GLY N N 100.390 0.400 1 410 378 43 TRP H H 8.181 0.020 1 411 378 43 TRP HA H 5.087 0.020 1 412 378 43 TRP HB2 H 3.407 0.020 2 413 378 43 TRP HB3 H 3.304 0.020 2 414 378 43 TRP HD1 H 7.229 0.020 1 415 378 43 TRP HE1 H 9.969 0.020 1 416 378 43 TRP HE3 H 7.226 0.020 1 417 378 43 TRP HH2 H 7.311 0.020 1 418 378 43 TRP HZ2 H 6.588 0.020 1 419 378 43 TRP HZ3 H 6.790 0.020 1 420 378 43 TRP CA C 57.389 0.400 1 421 378 43 TRP CB C 33.295 0.400 1 422 378 43 TRP CD1 C 130.682 0.400 1 423 378 43 TRP CE3 C 119.912 0.400 1 424 378 43 TRP CH2 C 124.806 0.400 1 425 378 43 TRP CZ2 C 116.212 0.400 1 426 378 43 TRP CZ3 C 121.499 0.400 1 427 378 43 TRP N N 122.138 0.400 1 428 378 43 TRP NE1 N 130.058 0.400 1 429 379 44 LEU H H 9.052 0.020 1 430 379 44 LEU HA H 4.796 0.020 1 431 379 44 LEU HB2 H 0.601 0.020 2 432 379 44 LEU HB3 H 0.915 0.020 2 433 379 44 LEU HD1 H 0.855 0.020 2 434 379 44 LEU HD2 H 0.887 0.020 2 435 379 44 LEU HG H 1.305 0.020 1 436 379 44 LEU CA C 54.105 0.400 1 437 379 44 LEU CB C 49.000 0.400 1 438 379 44 LEU CD1 C 27.135 0.400 1 439 379 44 LEU CD2 C 24.054 0.400 1 440 379 44 LEU CG C 28.827 0.400 1 441 379 44 LEU N N 120.617 0.400 1 442 380 45 TYR H H 6.869 0.020 1 443 380 45 TYR HA H 4.595 0.020 1 444 380 45 TYR HB2 H 1.831 0.020 2 445 380 45 TYR HB3 H 0.210 0.020 2 446 380 45 TYR HD1 H 5.606 0.020 1 447 380 45 TYR HD2 H 5.606 0.020 1 448 380 45 TYR HE1 H 6.345 0.020 1 449 380 45 TYR HE2 H 6.345 0.020 1 450 380 45 TYR CA C 57.330 0.400 1 451 380 45 TYR CB C 41.254 0.400 1 452 380 45 TYR CD1 C 133.915 0.400 1 453 380 45 TYR CE1 C 118.190 0.400 1 454 380 45 TYR N N 117.852 0.400 1 455 381 46 GLY H H 7.701 0.020 1 456 381 46 GLY HA2 H 4.345 0.020 2 457 381 46 GLY HA3 H 3.800 0.020 2 458 381 46 GLY CA C 47.004 0.400 1 459 381 46 GLY N N 111.714 0.400 1 460 382 47 GLU H H 8.889 0.020 1 461 382 47 GLU HA H 5.172 0.020 1 462 382 47 GLU HB2 H 1.942 0.020 2 463 382 47 GLU HB3 H 1.718 0.020 2 464 382 47 GLU HG2 H 1.897 0.020 2 465 382 47 GLU HG3 H 1.897 0.020 2 466 382 47 GLU CA C 54.195 0.400 1 467 382 47 GLU CB C 36.712 0.400 1 468 382 47 GLU CG C 38.909 0.400 1 469 382 47 GLU N N 117.721 0.400 1 470 383 48 HIS H H 9.317 0.020 1 471 383 48 HIS HA H 4.101 0.020 1 472 383 48 HIS HB2 H 3.685 0.020 2 473 383 48 HIS HB3 H 2.928 0.020 2 474 383 48 HIS HD2 H 7.077 0.020 1 475 383 48 HIS HE1 H 7.862 0.020 1 476 383 48 HIS CA C 59.794 0.400 1 477 383 48 HIS CB C 34.116 0.400 1 478 383 48 HIS CD2 C 118.111 0.400 1 479 383 48 HIS CE1 C 141.131 0.400 1 480 383 48 HIS N N 128.779 0.400 1 481 384 49 ASP H H 8.361 0.020 1 482 384 49 ASP HA H 4.512 0.020 1 483 384 49 ASP HB2 H 2.553 0.020 2 484 384 49 ASP HB3 H 2.553 0.020 2 485 384 49 ASP CA C 59.026 0.400 1 486 384 49 ASP CB C 41.112 0.400 1 487 384 49 ASP N N 127.935 0.400 1 488 385 50 VAL H H 9.365 0.020 1 489 385 50 VAL HA H 4.236 0.020 1 490 385 50 VAL HB H 2.213 0.020 1 491 385 50 VAL HG1 H 1.095 0.020 2 492 385 50 VAL HG2 H 0.992 0.020 2 493 385 50 VAL CA C 66.059 0.400 1 494 385 50 VAL CB C 34.614 0.400 1 495 385 50 VAL CG1 C 23.155 0.400 1 496 385 50 VAL CG2 C 22.320 0.400 1 497 385 50 VAL N N 119.931 0.400 1 498 386 51 SER H H 9.370 0.020 1 499 386 51 SER HA H 4.241 0.020 1 500 386 51 SER HB2 H 3.994 0.020 2 501 386 51 SER HB3 H 3.630 0.020 2 502 386 51 SER CA C 60.926 0.400 1 503 386 51 SER CB C 65.289 0.400 1 504 386 51 SER N N 117.378 0.400 1 505 387 52 LYS H H 8.218 0.020 1 506 387 52 LYS HA H 4.216 0.020 1 507 387 52 LYS HB2 H 2.325 0.020 2 508 387 52 LYS HB3 H 2.042 0.020 2 509 387 52 LYS HD2 H 1.719 0.020 2 510 387 52 LYS HD3 H 1.506 0.020 2 511 387 52 LYS HE2 H 2.999 0.020 2 512 387 52 LYS HE3 H 2.960 0.020 2 513 387 52 LYS HG2 H 1.433 0.020 2 514 387 52 LYS HG3 H 1.281 0.020 2 515 387 52 LYS CA C 58.083 0.400 1 516 387 52 LYS CB C 30.024 0.400 1 517 387 52 LYS CD C 29.185 0.400 1 518 387 52 LYS CE C 44.016 0.400 1 519 387 52 LYS CG C 25.589 0.400 1 520 387 52 LYS N N 113.882 0.400 1 521 388 53 ALA H H 7.933 0.020 1 522 388 53 ALA HA H 4.371 0.020 1 523 388 53 ALA HB H 1.384 0.020 1 524 388 53 ALA CA C 53.659 0.400 1 525 388 53 ALA CB C 20.532 0.400 1 526 388 53 ALA N N 121.632 0.400 1 527 389 54 ARG H H 8.447 0.020 1 528 389 54 ARG HA H 5.717 0.020 1 529 389 54 ARG HB2 H 1.645 0.020 2 530 389 54 ARG HB3 H 1.518 0.020 2 531 389 54 ARG HD2 H 3.184 0.020 2 532 389 54 ARG HD3 H 2.965 0.020 2 533 389 54 ARG HG2 H 1.850 0.020 2 534 389 54 ARG HG3 H 1.307 0.020 2 535 389 54 ARG CA C 55.184 0.400 1 536 389 54 ARG CB C 35.604 0.400 1 537 389 54 ARG CD C 45.333 0.400 1 538 389 54 ARG CG C 29.128 0.400 1 539 389 54 ARG N N 116.079 0.400 1 540 390 55 GLY H H 7.854 0.020 1 541 390 55 GLY HA2 H 3.968 0.020 2 542 390 55 GLY HA3 H 3.907 0.020 2 543 390 55 GLY CA C 47.014 0.400 1 544 390 55 GLY N N 106.012 0.400 1 545 391 56 TRP H H 9.341 0.020 1 546 391 56 TRP HA H 5.973 0.020 1 547 391 56 TRP HB2 H 3.077 0.020 2 548 391 56 TRP HB3 H 2.887 0.020 2 549 391 56 TRP HD1 H 7.284 0.020 1 550 391 56 TRP HE1 H 9.495 0.020 1 551 391 56 TRP HE3 H 7.538 0.020 1 552 391 56 TRP HH2 H 7.018 0.020 1 553 391 56 TRP HZ2 H 7.248 0.020 1 554 391 56 TRP HZ3 H 6.935 0.020 1 555 391 56 TRP CA C 57.996 0.400 1 556 391 56 TRP CB C 32.694 0.400 1 557 391 56 TRP CD1 C 127.834 0.400 1 558 391 56 TRP CE3 C 122.830 0.400 1 559 391 56 TRP CH2 C 125.837 0.400 1 560 391 56 TRP CZ2 C 116.450 0.400 1 561 391 56 TRP CZ3 C 122.826 0.400 1 562 391 56 TRP N N 119.142 0.400 1 563 391 56 TRP NE1 N 131.009 0.400 1 564 392 57 PHE H H 9.673 0.020 1 565 392 57 PHE HA H 5.258 0.020 1 566 392 57 PHE HB2 H 3.462 0.020 2 567 392 57 PHE HB3 H 2.812 0.020 2 568 392 57 PHE HD1 H 6.881 0.020 1 569 392 57 PHE HD2 H 6.881 0.020 1 570 392 57 PHE HE1 H 6.700 0.020 1 571 392 57 PHE HE2 H 6.700 0.020 1 572 392 57 PHE CA C 56.852 0.400 1 573 392 57 PHE CB C 40.240 0.400 1 574 392 57 PHE CD1 C 129.163 0.400 1 575 392 57 PHE CE1 C 130.470 0.400 1 576 392 57 PHE N N 115.607 0.400 1 577 393 58 PRO HA H 4.121 0.020 1 578 393 58 PRO HB2 H 1.633 0.020 2 579 393 58 PRO HB3 H 1.633 0.020 2 580 393 58 PRO HD2 H 2.841 0.020 2 581 393 58 PRO HD3 H 2.550 0.020 2 582 393 58 PRO HG2 H 0.832 0.020 2 583 393 58 PRO HG3 H 0.832 0.020 2 584 393 58 PRO CA C 62.861 0.400 1 585 393 58 PRO CB C 32.993 0.400 1 586 393 58 PRO CD C 51.671 0.400 1 587 393 58 PRO CG C 28.813 0.400 1 588 394 59 SER H H 8.898 0.020 1 589 394 59 SER HA H 3.955 0.020 1 590 394 59 SER HB2 H 3.772 0.020 2 591 394 59 SER HB3 H 3.616 0.020 2 592 394 59 SER CA C 62.309 0.400 1 593 394 59 SER CB C 63.846 0.400 1 594 394 59 SER N N 123.429 0.400 1 595 395 60 SER H H 9.004 0.020 1 596 395 60 SER HA H 4.410 0.020 1 597 395 60 SER HB2 H 4.141 0.020 2 598 395 60 SER HB3 H 4.093 0.020 2 599 395 60 SER CA C 61.529 0.400 1 600 395 60 SER CB C 64.427 0.400 1 601 395 60 SER N N 115.709 0.400 1 602 396 61 TYR H H 7.881 0.020 1 603 396 61 TYR HA H 4.969 0.020 1 604 396 61 TYR HB2 H 4.062 0.020 2 605 396 61 TYR HB3 H 3.630 0.020 2 606 396 61 TYR HD1 H 7.459 0.020 1 607 396 61 TYR HD2 H 7.459 0.020 1 608 396 61 TYR HE1 H 6.845 0.020 1 609 396 61 TYR HE2 H 6.845 0.020 1 610 396 61 TYR CA C 59.007 0.400 1 611 396 61 TYR CB C 37.760 0.400 1 612 396 61 TYR CD1 C 133.486 0.400 1 613 396 61 TYR CE1 C 119.715 0.400 1 614 396 61 TYR N N 121.494 0.400 1 615 397 62 THR H H 8.432 0.020 1 616 397 62 THR HA H 5.295 0.020 1 617 397 62 THR HB H 3.819 0.020 1 618 397 62 THR HG2 H 0.955 0.020 1 619 397 62 THR CA C 62.184 0.400 1 620 397 62 THR CB C 74.617 0.400 1 621 397 62 THR CG2 C 24.692 0.400 1 622 397 62 THR N N 110.016 0.400 1 623 398 63 LYS H H 8.882 0.020 1 624 398 63 LYS HA H 4.781 0.020 1 625 398 63 LYS HB2 H 1.742 0.020 2 626 398 63 LYS HB3 H 1.742 0.020 2 627 398 63 LYS HD2 H 1.681 0.020 2 628 398 63 LYS HD3 H 1.681 0.020 2 629 398 63 LYS HE2 H 2.923 0.020 2 630 398 63 LYS HE3 H 2.923 0.020 2 631 398 63 LYS HG2 H 1.385 0.020 2 632 398 63 LYS HG3 H 1.385 0.020 2 633 398 63 LYS CA C 55.683 0.400 1 634 398 63 LYS CB C 37.669 0.400 1 635 398 63 LYS CD C 30.532 0.400 1 636 398 63 LYS CE C 43.416 0.400 1 637 398 63 LYS CG C 25.389 0.400 1 638 398 63 LYS N N 117.288 0.400 1 639 399 64 LEU H H 8.558 0.020 1 640 399 64 LEU HA H 4.255 0.020 1 641 399 64 LEU HB2 H 1.619 0.020 2 642 399 64 LEU HB3 H 1.619 0.020 2 643 399 64 LEU HD1 H 0.851 0.020 2 644 399 64 LEU HD2 H 0.885 0.020 2 645 399 64 LEU HG H 1.561 0.020 1 646 399 64 LEU CA C 57.918 0.400 1 647 399 64 LEU CB C 43.703 0.400 1 648 399 64 LEU CD1 C 26.034 0.400 1 649 399 64 LEU CD2 C 25.462 0.400 1 650 399 64 LEU CG C 28.407 0.400 1 651 399 64 LEU N N 123.201 0.400 1 652 400 65 LEU H H 8.272 0.020 1 653 400 65 LEU HA H 4.351 0.020 1 654 400 65 LEU HB2 H 1.622 0.020 2 655 400 65 LEU HB3 H 1.326 0.020 2 656 400 65 LEU HD1 H 0.844 0.020 2 657 400 65 LEU HD2 H 0.844 0.020 2 658 400 65 LEU HG H 1.575 0.020 1 659 400 65 LEU CA C 56.427 0.400 1 660 400 65 LEU CB C 43.827 0.400 1 661 400 65 LEU CD2 C 26.505 0.400 1 662 400 65 LEU CG C 28.428 0.400 1 663 400 65 LEU N N 124.984 0.400 1 664 401 66 GLU H H 7.983 0.020 1 665 401 66 GLU HA H 4.182 0.020 1 666 401 66 GLU HB2 H 2.063 0.020 2 667 401 66 GLU HB3 H 1.898 0.020 2 668 401 66 GLU HG2 H 2.192 0.020 2 669 401 66 GLU HG3 H 2.192 0.020 2 670 401 66 GLU CA C 59.173 0.400 1 671 401 66 GLU CB C 32.697 0.400 1 672 401 66 GLU CG C 38.071 0.400 1 673 401 66 GLU N N 127.903 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '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' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name EspFu-R47 _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 1 526 1 HIS H H 8.195 0.020 1 2 526 1 HIS HA H 4.527 0.020 1 3 526 1 HIS HB2 H 3.022 0.020 2 4 526 1 HIS HB3 H 3.022 0.020 2 5 526 1 HIS CA C 57.258 0.400 1 6 526 1 HIS CB C 31.901 0.400 1 7 526 1 HIS N N 119.734 0.400 1 8 527 2 ILE H H 7.906 0.020 1 9 527 2 ILE HA H 4.090 0.020 1 10 527 2 ILE HB H 1.463 0.020 1 11 527 2 ILE HD1 H 0.503 0.020 1 12 527 2 ILE HG12 H 1.285 0.020 2 13 527 2 ILE HG13 H 0.731 0.020 2 14 527 2 ILE HG2 H 0.149 0.020 1 15 527 2 ILE CA C 59.546 0.400 1 16 527 2 ILE CB C 39.561 0.400 1 17 527 2 ILE CD1 C 13.705 0.400 1 18 527 2 ILE CG1 C 27.780 0.400 1 19 527 2 ILE CG2 C 16.048 0.400 1 20 527 2 ILE N N 124.860 0.400 1 21 528 3 PRO HA H 4.707 0.020 1 22 528 3 PRO HB2 H 2.510 0.020 2 23 528 3 PRO HB3 H 2.043 0.020 2 24 528 3 PRO HD2 H 3.828 0.020 2 25 528 3 PRO HD3 H 3.512 0.020 2 26 528 3 PRO HG2 H 2.317 0.020 2 27 528 3 PRO HG3 H 2.159 0.020 2 28 528 3 PRO CB C 31.770 0.400 1 29 528 3 PRO CD C 51.549 0.400 1 30 528 3 PRO CG C 28.069 0.400 1 31 529 4 PRO HA H 4.200 0.020 1 32 529 4 PRO HB2 H 2.124 0.020 2 33 529 4 PRO HB3 H 1.631 0.020 2 34 529 4 PRO HD2 H 3.787 0.020 2 35 529 4 PRO HD3 H 3.561 0.020 2 36 529 4 PRO HG2 H 1.983 0.020 2 37 529 4 PRO HG3 H 1.942 0.020 2 38 529 4 PRO CA C 63.692 0.400 1 39 529 4 PRO CB C 32.714 0.400 1 40 529 4 PRO CD C 51.277 0.400 1 41 529 4 PRO CG C 28.527 0.400 1 42 530 5 ALA H H 7.527 0.020 1 43 530 5 ALA HA H 1.653 0.020 1 44 530 5 ALA HB H -0.215 0.020 1 45 530 5 ALA CA C 50.262 0.400 1 46 530 5 ALA CB C 15.805 0.400 1 47 530 5 ALA N N 123.158 0.400 1 48 531 6 PRO HA H 3.098 0.020 1 49 531 6 PRO HB2 H -0.599 0.020 2 50 531 6 PRO HB3 H -0.698 0.020 2 51 531 6 PRO HD2 H 1.962 0.020 2 52 531 6 PRO HD3 H 0.930 0.020 2 53 531 6 PRO HG2 H 0.285 0.020 2 54 531 6 PRO HG3 H -1.139 0.020 2 55 531 6 PRO CA C 63.696 0.400 1 56 531 6 PRO CB C 31.131 0.400 1 57 531 6 PRO CD C 49.488 0.400 1 58 531 6 PRO CG C 27.568 0.400 1 59 532 7 ASN H H 7.543 0.020 1 60 532 7 ASN HA H 4.588 0.020 1 61 532 7 ASN HB2 H 2.970 0.020 2 62 532 7 ASN HB3 H 2.679 0.020 2 63 532 7 ASN CA C 52.849 0.400 1 64 532 7 ASN CB C 38.203 0.400 1 65 532 7 ASN N N 118.974 0.400 1 66 533 8 TRP H H 7.025 0.020 1 67 533 8 TRP HA H 5.189 0.020 1 68 533 8 TRP HB2 H 3.402 0.020 2 69 533 8 TRP HB3 H 3.337 0.020 2 70 533 8 TRP HD1 H 7.477 0.020 1 71 533 8 TRP HE1 H 10.805 0.020 1 72 533 8 TRP HE3 H 7.675 0.020 1 73 533 8 TRP HH2 H 6.980 0.020 1 74 533 8 TRP HZ2 H 7.405 0.020 1 75 533 8 TRP HZ3 H 7.096 0.020 1 76 533 8 TRP CA C 55.963 0.400 1 77 533 8 TRP CB C 29.592 0.400 1 78 533 8 TRP CD1 C 131.492 0.400 1 79 533 8 TRP CE3 C 124.133 0.400 1 80 533 8 TRP CH2 C 126.087 0.400 1 81 533 8 TRP CZ2 C 116.729 0.400 1 82 533 8 TRP CZ3 C 124.128 0.400 1 83 533 8 TRP N N 118.384 0.400 1 84 533 8 TRP NE1 N 130.148 0.400 1 85 534 9 PRO HA H 4.513 0.020 1 86 534 9 PRO HB2 H 2.304 0.020 2 87 534 9 PRO HB3 H 1.830 0.020 2 88 534 9 PRO HD2 H 3.982 0.020 2 89 534 9 PRO HD3 H 3.880 0.020 2 90 534 9 PRO HG2 H 2.159 0.020 2 91 534 9 PRO HG3 H 2.031 0.020 2 92 534 9 PRO CA C 63.600 0.400 1 93 534 9 PRO CB C 33.049 0.400 1 94 534 9 PRO CD C 51.787 0.400 1 95 534 9 PRO CG C 28.905 0.400 1 96 535 10 ALA H H 8.076 0.020 1 97 535 10 ALA HA H 3.603 0.020 1 98 535 10 ALA HB H -0.015 0.020 1 99 535 10 ALA CA C 51.546 0.400 1 100 535 10 ALA CB C 16.763 0.400 1 101 535 10 ALA N N 125.939 0.400 1 102 536 11 PRO HA H 4.564 0.020 1 103 536 11 PRO HB2 H 2.425 0.020 2 104 536 11 PRO HB3 H 2.172 0.020 2 105 536 11 PRO HD2 H 3.773 0.020 2 106 536 11 PRO HD3 H 2.741 0.020 2 107 536 11 PRO HG2 H 2.222 0.020 2 108 536 11 PRO HG3 H 1.793 0.020 2 109 536 11 PRO CA C 63.254 0.400 1 110 536 11 PRO CB C 33.657 0.400 1 111 536 11 PRO CD C 52.108 0.400 1 112 536 11 PRO CG C 27.855 0.400 1 113 537 12 THR H H 7.981 0.020 1 114 537 12 THR HA H 4.814 0.020 1 115 537 12 THR HB H 4.227 0.020 1 116 537 12 THR HG2 H 1.254 0.020 1 117 537 12 THR CA C 60.181 0.400 1 118 537 12 THR CB C 70.311 0.400 1 119 537 12 THR CG2 C 22.708 0.400 1 120 537 12 THR N N 110.558 0.400 1 121 538 13 PRO HA H 3.989 0.020 1 122 538 13 PRO HB2 H 1.152 0.020 2 123 538 13 PRO HB3 H 1.152 0.020 2 124 538 13 PRO HD2 H 3.849 0.020 2 125 538 13 PRO HD3 H 3.579 0.020 2 126 538 13 PRO HG2 H 1.831 0.020 2 127 538 13 PRO HG3 H 1.490 0.020 2 128 538 13 PRO CA C 62.555 0.400 1 129 538 13 PRO CB C 31.023 0.400 1 130 538 13 PRO CD C 51.274 0.400 1 131 538 13 PRO CG C 28.358 0.400 1 132 539 14 PRO HA H 4.354 0.020 1 133 539 14 PRO HB2 H 2.094 0.020 2 134 539 14 PRO HB3 H 1.781 0.020 2 135 539 14 PRO HD2 H 3.213 0.020 2 136 539 14 PRO HD3 H 2.350 0.020 2 137 539 14 PRO HG2 H 1.874 0.020 2 138 539 14 PRO HG3 H 1.713 0.020 2 139 539 14 PRO CA C 63.579 0.400 1 140 539 14 PRO CB C 32.309 0.400 1 141 539 14 PRO CD C 50.640 0.400 1 142 539 14 PRO CG C 28.225 0.400 1 143 540 15 VAL H H 7.948 0.020 1 144 540 15 VAL HA H 4.024 0.020 1 145 540 15 VAL HB H 2.008 0.020 1 146 540 15 VAL HG1 H 0.902 0.020 2 147 540 15 VAL HG2 H 0.904 0.020 2 148 540 15 VAL CA C 63.051 0.400 1 149 540 15 VAL CB C 33.848 0.400 1 150 540 15 VAL CG1 C 22.151 0.400 1 151 540 15 VAL CG2 C 21.428 0.400 1 152 540 15 VAL N N 118.845 0.400 1 153 541 16 GLN H H 8.499 0.020 1 154 541 16 GLN HA H 4.383 0.020 1 155 541 16 GLN HB2 H 2.095 0.020 2 156 541 16 GLN HB3 H 1.979 0.020 2 157 541 16 GLN HG2 H 2.364 0.020 2 158 541 16 GLN HG3 H 2.364 0.020 2 159 541 16 GLN CA C 56.523 0.400 1 160 541 16 GLN CB C 30.827 0.400 1 161 541 16 GLN CG C 34.847 0.400 1 162 541 16 GLN N N 123.471 0.400 1 163 542 17 ASN HA H 4.691 0.020 1 164 542 17 ASN HB2 H 2.833 0.020 2 165 542 17 ASN HB3 H 2.763 0.020 2 166 542 17 ASN CA C 54.377 0.400 1 167 542 17 ASN CB C 40.100 0.400 1 stop_ save_