data_17862 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Staphylococcus aureus IsdH linker domain ; _BMRB_accession_number 17862 _BMRB_flat_file_name bmr17862.str _Entry_type original _Submission_date 2011-08-12 _Accession_date 2011-08-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the domain linking NEAT-2 and NEAT-3 domains of IsdH of Staphylococcus aureus.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spirig Thomas . . 2 Clubb Robert T. . 3 Malmirchegini G. R. . 4 Robson Scott A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 488 "13C chemical shifts" 357 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-19 original author . stop_ _Original_release_date 2012-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for hemoglobin capture by Staphylococcus aureus cell-surface protein, IsdH.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21917915 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Krishna Kumar' Kaavya . . 2 Jacques David A. . 3 Pishchany Gleb . . 4 Caradoc-Davies Tom . . 5 Spirig Thomas . . 6 Malmirchegini 'G. Reza' . . 7 Langley David B. . 8 Dickson Claire F. . 9 Mackay Joel P. . 10 Clubb Robert T. . 11 Skaar Eric P. . 12 Guss 'J. Mitchell' . . 13 Gell David A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38439 _Page_last 38447 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Staphylococcus aureus IsdH linker domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Staphylococcus aureus IsdH linker domain' $IsdH 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_IsdH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9280.425 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; SDDYVDEETYNLQKLLAPYH KAKTLERQVYELEKLQEKLP EKYKAEYKKKLDQTRVELAD QVKSAVTEFENVTPTNDQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 466 SER 2 467 ASP 3 468 ASP 4 469 TYR 5 470 VAL 6 471 ASP 7 472 GLU 8 473 GLU 9 474 THR 10 475 TYR 11 476 ASN 12 477 LEU 13 478 GLN 14 479 LYS 15 480 LEU 16 481 LEU 17 482 ALA 18 483 PRO 19 484 TYR 20 485 HIS 21 486 LYS 22 487 ALA 23 488 LYS 24 489 THR 25 490 LEU 26 491 GLU 27 492 ARG 28 493 GLN 29 494 VAL 30 495 TYR 31 496 GLU 32 497 LEU 33 498 GLU 34 499 LYS 35 500 LEU 36 501 GLN 37 502 GLU 38 503 LYS 39 504 LEU 40 505 PRO 41 506 GLU 42 507 LYS 43 508 TYR 44 509 LYS 45 510 ALA 46 511 GLU 47 512 TYR 48 513 LYS 49 514 LYS 50 515 LYS 51 516 LEU 52 517 ASP 53 518 GLN 54 519 THR 55 520 ARG 56 521 VAL 57 522 GLU 58 523 LEU 59 524 ALA 60 525 ASP 61 526 GLN 62 527 VAL 63 528 LYS 64 529 SER 65 530 ALA 66 531 VAL 67 532 THR 68 533 GLU 69 534 PHE 70 535 GLU 71 536 ASN 72 537 VAL 73 538 THR 74 539 PRO 75 540 THR 76 541 ASN 77 542 ASP 78 543 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 17820 IsdH-N2N3 98.72 336 100.00 100.00 8.40e-43 PDB 2LHR "Solution Structure Of Staphylococcus Aureus Isdh Linker Domain" 100.00 78 100.00 100.00 1.02e-45 PDB 4IJ2 "Human Methemoglobin In Complex With The Second And Third Neat Domains Of Isdh From Staphylococcus Aureus" 98.72 336 100.00 100.00 8.40e-43 PDB 4XS0 "Human Methemoglobin In Complex With The Second And Third Neat Domains Of Isdh(f365y/a369f/y642a) From Staphylococcus Aureus" 98.72 336 100.00 100.00 9.84e-43 DBJ BAB42820 "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 98.72 891 100.00 100.00 2.86e-41 DBJ BAB57893 "hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" 98.72 891 100.00 100.00 3.04e-41 DBJ BAB95538 "hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" 98.72 895 100.00 100.00 2.66e-41 DBJ BAF67896 "haptoglobin-binding surface anchored protein [Staphylococcus aureus subsp. aureus str. Newman]" 98.72 895 100.00 100.00 2.96e-41 DBJ BAF78600 "hypothetical protein SAHV_1717 [Staphylococcus aureus subsp. aureus Mu3]" 98.72 891 100.00 100.00 3.04e-41 EMBL CAG43459 "haptoglobin-binding surface anchored protein [Staphylococcus aureus subsp. aureus MSSA476]" 98.72 895 100.00 100.00 2.66e-41 EMBL CAI81279 "iron-regulated surface protein [Staphylococcus aureus RF122]" 98.72 617 100.00 100.00 5.45e-42 EMBL CAQ50207 "iron-regulated surface determinant protein H (Haptoglobinreceptor A) (Staphylococcus aureus surface protein I) [Staphylococcus " 98.72 895 98.70 100.00 5.57e-41 EMBL CBI49597 "haptoglobin-binding surface protein [Staphylococcus aureus subsp. aureus TW20]" 98.72 895 100.00 100.00 2.87e-41 EMBL CBX34951 "LPXTG-motif cell wall anchor domain protein [Staphylococcus aureus subsp. aureus ECT-R 2]" 98.72 891 100.00 100.00 3.04e-41 GB AAW38309 "cell wall surface anchor family protein [Staphylococcus aureus subsp. aureus COL]" 98.72 895 100.00 100.00 2.96e-41 GB ABD20516 "cell wall surface anchor family protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 98.72 895 100.00 100.00 2.96e-41 GB ABD30910 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 98.72 895 100.00 100.00 2.96e-41 GB ABQ49576 "LPXTG-motif cell wall anchor domain [Staphylococcus aureus subsp. aureus JH9]" 98.72 891 100.00 100.00 3.04e-41 GB ABR52665 "LPXTG-motif cell wall anchor domain [Staphylococcus aureus subsp. aureus JH1]" 98.72 891 100.00 100.00 3.04e-41 REF WP_001032759 "iron-regulated surface determinant protein H [Staphylococcus aureus]" 98.72 895 100.00 100.00 2.66e-41 REF WP_001032760 "heme transporter HarA [Staphylococcus aureus]" 98.72 895 100.00 100.00 2.66e-41 REF WP_001032761 "iron-regulated surface determinant protein H [Staphylococcus aureus]" 98.72 895 100.00 100.00 2.96e-41 REF WP_001032762 "heme transporter HarA [Staphylococcus aureus]" 98.72 895 100.00 100.00 2.58e-41 REF WP_001032763 "heme transporter HarA [Staphylococcus aureus]" 98.72 895 98.70 98.70 1.26e-39 SP Q2FG07 "RecName: Full=Iron-regulated surface determinant protein H; AltName: Full=Haptoglobin receptor A; AltName: Full=Staphylococcus " 98.72 895 100.00 100.00 2.96e-41 SP Q2FXJ2 "RecName: Full=Iron-regulated surface determinant protein H; AltName: Full=Haptoglobin receptor A; AltName: Full=Staphylococcus " 98.72 895 100.00 100.00 2.96e-41 SP Q2YTF7 "RecName: Full=Iron-regulated surface determinant protein H; AltName: Full=Haptoglobin receptor A; AltName: Full=Staphylococcus " 98.72 893 100.00 100.00 2.30e-41 SP Q5HF43 "RecName: Full=Iron-regulated surface determinant protein H; AltName: Full=Haptoglobin receptor A; AltName: Full=Staphylococcus " 98.72 895 100.00 100.00 2.96e-41 SP Q6G8J7 "RecName: Full=Iron-regulated surface determinant protein H; AltName: Full=Haptoglobin receptor A; AltName: Full=Staphylococcus " 98.72 895 100.00 100.00 2.66e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IsdH 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $IsdH 'recombinant technology' . Escherichia coli BL21(DE3) - 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 $IsdH 1.1 mM '[U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'AEBSF protease inhibitor' 100 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IsdH 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'AEBSF protease inhibitor' 100 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IsdH 1.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'AEBSF protease inhibitor' 100 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 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 processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address Keller . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CC(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_2D_CB(CGCD)HD_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HD' _Sample_label $sample_3 save_ save_2D_CB(CGCD)HE_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HE' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 140 . mM pH 6.0 . 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 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' '3D CC(CO)NH' '3D HBHA(CO)NH' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY aromatic' '2D CB(CGCD)HD' '2D CB(CGCD)HE' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Staphylococcus aureus IsdH linker domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 468 3 ASP H H 8.2500 . 1 2 468 3 ASP HA H 4.4700 . 1 3 468 3 ASP HB2 H 2.4500 . 2 4 468 3 ASP HB3 H 2.5400 . 2 5 468 3 ASP C C 175.0600 . 1 6 468 3 ASP CA C 54.1200 . 1 7 468 3 ASP CB C 40.6800 . 1 8 468 3 ASP N N 120.4100 . 1 9 469 4 TYR H H 8.0600 . 1 10 469 4 TYR HA H 4.4700 . 1 11 469 4 TYR HB2 H 2.9200 . 2 12 469 4 TYR HB3 H 2.9200 . 2 13 469 4 TYR HD1 H 7.0000 . 3 14 469 4 TYR HD2 H 7.0000 . 3 15 469 4 TYR HE1 H 6.7600 . 3 16 469 4 TYR HE2 H 6.7600 . 3 17 469 4 TYR C C 175.2800 . 1 18 469 4 TYR CA C 57.8100 . 1 19 469 4 TYR CB C 38.2300 . 1 20 469 4 TYR CD1 C 132.9400 . 3 21 469 4 TYR CD2 C 132.9400 . 3 22 469 4 TYR CE1 C 117.9800 . 3 23 469 4 TYR CE2 C 117.9800 . 3 24 469 4 TYR N N 120.7000 . 1 25 470 5 VAL H H 7.9200 . 1 26 470 5 VAL HA H 3.9500 . 1 27 470 5 VAL HB H 1.9000 . 1 28 470 5 VAL HG1 H 0.8000 . 2 29 470 5 VAL HG2 H 0.8300 . 2 30 470 5 VAL C C 174.9600 . 1 31 470 5 VAL CA C 61.9100 . 1 32 470 5 VAL CB C 32.3800 . 1 33 470 5 VAL CG1 C 21.4500 . 2 34 470 5 VAL CG2 C 20.4500 . 2 35 470 5 VAL N N 123.5800 . 1 36 471 6 ASP H H 8.1000 . 1 37 471 6 ASP HA H 4.5100 . 1 38 471 6 ASP HB2 H 2.7600 . 2 39 471 6 ASP HB3 H 2.8000 . 2 40 471 6 ASP C C 175.9100 . 1 41 471 6 ASP CA C 53.4700 . 1 42 471 6 ASP CB C 40.8700 . 1 43 471 6 ASP N N 123.1900 . 1 44 472 7 GLU H H 8.5300 . 1 45 472 7 GLU HA H 4.0450 . 1 46 472 7 GLU HB2 H 2.0400 . 2 47 472 7 GLU HB3 H 2.0400 . 2 48 472 7 GLU HG2 H 2.2800 . 2 49 472 7 GLU C C 177.8000 . 1 50 472 7 GLU CA C 58.7300 . 1 51 472 7 GLU CB C 29.4500 . 1 52 472 7 GLU CG C 35.9400 . 1 53 472 7 GLU N N 122.5700 . 1 54 473 8 GLU H H 8.4300 . 1 55 473 8 GLU HA H 4.1500 . 1 56 473 8 GLU HB2 H 2.1100 . 2 57 473 8 GLU HB3 H 2.1100 . 2 58 473 8 GLU HG2 H 2.2800 . 2 59 473 8 GLU HG3 H 2.3500 . 2 60 473 8 GLU C C 178.6800 . 1 61 473 8 GLU CA C 58.7300 . 1 62 473 8 GLU CB C 29.1800 . 1 63 473 8 GLU CG C 36.6300 . 1 64 473 8 GLU N N 120.0500 . 1 65 474 9 THR H H 8.1800 . 1 66 474 9 THR HA H 3.9200 . 1 67 474 9 THR HB H 4.1300 . 1 68 474 9 THR HG2 H 1.1600 . 1 69 474 9 THR C C 175.8300 . 1 70 474 9 THR CA C 65.2000 . 1 71 474 9 THR CB C 68.1000 . 1 72 474 9 THR CG2 C 21.2700 . 1 73 474 9 THR N N 116.5400 . 1 74 475 10 TYR H H 8.1600 . 1 75 475 10 TYR HA H 4.1700 . 1 76 475 10 TYR HB2 H 2.9700 . 2 77 475 10 TYR HB3 H 3.0000 . 2 78 475 10 TYR HD1 H 7.0400 . 3 79 475 10 TYR HD2 H 7.0400 . 3 80 475 10 TYR HE1 H 6.7900 . 3 81 475 10 TYR HE2 H 6.7900 . 3 82 475 10 TYR C C 177.2500 . 1 83 475 10 TYR CA C 59.9100 . 1 84 475 10 TYR CB C 37.6500 . 1 85 475 10 TYR CD1 C 133.0400 . 3 86 475 10 TYR CD2 C 133.0400 . 3 87 475 10 TYR CE1 C 117.9800 . 3 88 475 10 TYR CE2 C 117.9800 . 3 89 475 10 TYR N N 122.8900 . 1 90 476 11 ASN H H 8.4000 . 1 91 476 11 ASN HA H 4.3400 . 1 92 476 11 ASN HB2 H 2.7800 . 2 93 476 11 ASN HB3 H 2.8600 . 2 94 476 11 ASN HD21 H 7.0500 . 2 95 476 11 ASN HD22 H 7.7100 . 2 96 476 11 ASN C C 177.3800 . 1 97 476 11 ASN CA C 55.2200 . 1 98 476 11 ASN CB C 37.9400 . 1 99 476 11 ASN N N 118.2100 . 1 100 476 11 ASN ND2 N 112.8700 . 1 101 477 12 LEU H H 8.1000 . 1 102 477 12 LEU HA H 3.8400 . 1 103 477 12 LEU HB2 H 1.6900 . 2 104 477 12 LEU HB3 H 1.4100 . 2 105 477 12 LEU HG H 1.2800 . 1 106 477 12 LEU HD1 H 0.2700 . 2 107 477 12 LEU HD2 H 0.3650 . 2 108 477 12 LEU C C 177.8200 . 1 109 477 12 LEU CA C 57.5300 . 1 110 477 12 LEU CB C 41.1600 . 1 111 477 12 LEU CG C 26.0500 . 1 112 477 12 LEU CD1 C 22.5200 . 2 113 477 12 LEU CD2 C 23.8800 . 2 114 477 12 LEU N N 122.8100 . 1 115 478 13 GLN H H 8.0900 . 1 116 478 13 GLN HA H 3.8000 . 1 117 478 13 GLN HB2 H 2.0500 . 2 118 478 13 GLN HB3 H 2.0500 . 2 119 478 13 GLN HG2 H 2.3800 . 2 120 478 13 GLN HG3 H 2.4800 . 2 121 478 13 GLN HE21 H 6.8500 . 2 122 478 13 GLN HE22 H 7.2800 . 2 123 478 13 GLN C C 179.1900 . 1 124 478 13 GLN CA C 58.7300 . 1 125 478 13 GLN CB C 27.1100 . 1 126 478 13 GLN CG C 33.2100 . 1 127 478 13 GLN N N 116.5100 . 1 128 478 13 GLN NE2 N 111.7500 . 1 129 479 14 LYS H H 7.5600 . 1 130 479 14 LYS HA H 3.9600 . 1 131 479 14 LYS HB2 H 1.7200 . 2 132 479 14 LYS HB3 H 1.7200 . 2 133 479 14 LYS HG2 H 1.2300 . 2 134 479 14 LYS HG3 H 1.3500 . 2 135 479 14 LYS HD2 H 1.5500 . 2 136 479 14 LYS HD3 H 1.5500 . 2 137 479 14 LYS HE2 H 2.7900 . 2 138 479 14 LYS HE3 H 2.8400 . 2 139 479 14 LYS C C 179.7300 . 1 140 479 14 LYS CA C 58.8300 . 1 141 479 14 LYS CB C 31.5200 . 1 142 479 14 LYS CG C 24.9000 . 1 143 479 14 LYS CD C 29.0800 . 1 144 479 14 LYS CE C 41.6500 . 1 145 479 14 LYS N N 118.5200 . 1 146 480 15 LEU H H 7.7300 . 1 147 480 15 LEU HA H 3.9400 . 1 148 480 15 LEU HB2 H 1.3100 . 2 149 480 15 LEU HB3 H 1.7800 . 2 150 480 15 LEU HG H 1.6600 . 1 151 480 15 LEU HD1 H 0.7300 . 2 152 480 15 LEU HD2 H 0.7700 . 2 153 480 15 LEU HD2 H 0.7700 . 1 154 480 15 LEU HD2 H 0.7700 . 2 155 480 15 LEU C C 178.7600 . 1 156 480 15 LEU CA C 56.8300 . 1 157 480 15 LEU CB C 42.0700 . 1 158 480 15 LEU CG C 26.3200 . 1 159 480 15 LEU CD1 C 23.7200 . 2 160 480 15 LEU CD2 C 24.9300 . 2 161 480 15 LEU N N 120.6100 . 1 162 481 16 LEU H H 7.7700 . 1 163 481 16 LEU HA H 4.0000 . 1 164 481 16 LEU HB2 H 0.9500 . 2 165 481 16 LEU HB3 H 1.5200 . 2 166 481 16 LEU HG H 1.4900 . 1 167 481 16 LEU HD1 H 0.3000 . 2 168 481 16 LEU HD2 H 0.6800 . 2 169 481 16 LEU C C 175.8900 . 1 170 481 16 LEU CA C 54.6300 . 1 171 481 16 LEU CB C 42.8800 . 1 172 481 16 LEU CG C 25.9700 . 1 173 481 16 LEU CD1 C 23.1400 . 2 174 481 16 LEU CD2 C 25.8300 . 2 175 481 16 LEU N N 115.0300 . 1 176 482 17 ALA H H 7.1300 . 1 177 482 17 ALA HA H 4.2600 . 1 178 482 17 ALA HB H 1.5200 . 1 179 482 17 ALA C C 176.5500 . 1 180 482 17 ALA CA C 56.9700 . 1 181 482 17 ALA CB C 15.3900 . 1 182 482 17 ALA N N 122.1300 . 1 183 483 18 PRO HA H 4.1300 . 1 184 483 18 PRO HB2 H 1.8500 . 2 185 483 18 PRO HB3 H 2.2400 . 2 186 483 18 PRO HG2 H 1.8900 . 2 187 483 18 PRO HG3 H 2.1200 . 2 188 483 18 PRO HD2 H 3.6100 . 2 189 483 18 PRO HD3 H 3.7800 . 2 190 483 18 PRO CA C 66.3300 . 1 191 483 18 PRO CB C 30.5000 . 1 192 483 18 PRO CG C 28.0000 . 1 193 483 18 PRO CD C 49.3100 . 1 194 484 19 TYR H H 8.3800 . 1 195 484 19 TYR HA H 4.0700 . 1 196 484 19 TYR HB2 H 2.9100 . 2 197 484 19 TYR HB3 H 2.9800 . 2 198 484 19 TYR C C 177.3200 . 1 199 484 19 TYR CA C 60.3200 . 1 200 484 19 TYR CB C 37.7300 . 1 201 484 19 TYR N N 119.8600 . 1 202 485 20 HIS H H 8.4900 . 1 203 485 20 HIS HA H 4.1060 . 1 204 485 20 HIS HB2 H 3.1000 . 2 205 485 20 HIS HB3 H 3.1500 . 2 206 485 20 HIS HD2 H 6.9600 . 1 207 485 20 HIS HE1 H 7.7800 . 1 208 485 20 HIS C C 176.2800 . 1 209 485 20 HIS CA C 56.9700 . 1 210 485 20 HIS CB C 28.8600 . 1 211 485 20 HIS CD2 C 119.5000 . 1 212 485 20 HIS N N 118.2300 . 1 213 486 21 LYS H H 7.7500 . 1 214 486 21 LYS HA H 4.1700 . 1 215 486 21 LYS HB2 H 1.8800 . 2 216 486 21 LYS HB3 H 1.7400 . 2 217 486 21 LYS HG2 H 1.4600 . 2 218 486 21 LYS HG3 H 1.5100 . 2 219 486 21 LYS HD2 H 1.5600 . 2 220 486 21 LYS HD3 H 1.6000 . 2 221 486 21 LYS HE2 H 2.8900 . 2 222 486 21 LYS HE3 H 2.8900 . 2 223 486 21 LYS C C 176.1100 . 1 224 486 21 LYS CA C 56.2700 . 1 225 486 21 LYS CB C 33.1900 . 1 226 486 21 LYS CG C 25.2100 . 1 227 486 21 LYS CD C 28.9500 . 1 228 486 21 LYS CE C 41.8900 . 1 229 486 21 LYS N N 117.2600 . 1 230 487 22 ALA H H 7.3100 . 1 231 487 22 ALA HA H 4.2100 . 1 232 487 22 ALA HB H 1.4300 . 1 233 487 22 ALA C C 178.0400 . 1 234 487 22 ALA CA C 52.2900 . 1 235 487 22 ALA CB C 18.3100 . 1 236 487 22 ALA N N 123.6600 . 1 237 488 23 LYS H H 8.9600 . 1 238 488 23 LYS HA H 4.3300 . 1 239 488 23 LYS HB2 H 1.9700 . 2 240 488 23 LYS HB3 H 1.7800 . 2 241 488 23 LYS HG2 H 1.5500 . 2 242 488 23 LYS HG3 H 1.4400 . 2 243 488 23 LYS HD2 H 1.6100 . 2 244 488 23 LYS HD3 H 1.6100 . 2 245 488 23 LYS HE2 H 2.9600 . 2 246 488 23 LYS HE3 H 2.9600 . 2 247 488 23 LYS C C 176.7200 . 1 248 488 23 LYS CA C 56.7100 . 1 249 488 23 LYS CB C 33.6500 . 1 250 488 23 LYS CG C 24.5700 . 1 251 488 23 LYS CD C 28.8900 . 1 252 488 23 LYS CE C 42.0200 . 1 253 488 23 LYS N N 122.3800 . 1 254 489 24 THR H H 7.3000 . 1 255 489 24 THR HA H 4.6800 . 1 256 489 24 THR HB H 4.6600 . 1 257 489 24 THR HG2 H 1.2050 . 1 258 489 24 THR C C 174.9600 . 1 259 489 24 THR CA C 58.1400 . 1 260 489 24 THR CB C 71.0300 . 1 261 489 24 THR CG2 C 21.6300 . 1 262 489 24 THR N N 107.2000 . 1 263 490 25 LEU H H 9.0200 . 1 264 490 25 LEU HA H 4.0900 . 1 265 490 25 LEU HB2 H 1.2800 . 2 266 490 25 LEU HB3 H 1.8000 . 2 267 490 25 LEU HG H 1.7200 . 1 268 490 25 LEU HD1 H 0.9000 . 2 269 490 25 LEU HD2 H 0.8700 . 2 270 490 25 LEU C C 178.8500 . 1 271 490 25 LEU CA C 58.0000 . 1 272 490 25 LEU CB C 42.6800 . 1 273 490 25 LEU CG C 27.3400 . 1 274 490 25 LEU CD1 C 23.3800 . 2 275 490 25 LEU CD2 C 25.1200 . 2 276 490 25 LEU N N 124.2900 . 1 277 491 26 GLU H H 9.2400 . 1 278 491 26 GLU HA H 3.8400 . 1 279 491 26 GLU HB2 H 2.0400 . 2 280 491 26 GLU HB3 H 1.9300 . 2 281 491 26 GLU HG2 H 2.2900 . 2 282 491 26 GLU HG3 H 2.2900 . 2 283 491 26 GLU C C 179.2500 . 1 284 491 26 GLU CA C 60.5500 . 1 285 491 26 GLU CB C 28.2900 . 1 286 491 26 GLU CG C 36.3700 . 1 287 491 26 GLU N N 118.1300 . 1 288 492 27 ARG H H 7.7500 . 1 289 492 27 ARG HA H 4.3200 . 1 290 492 27 ARG HB2 H 1.8800 . 2 291 492 27 ARG HB3 H 2.0250 . 2 292 492 27 ARG HG2 H 1.8400 . 2 293 492 27 ARG HG3 H 1.8400 . 2 294 492 27 ARG HD2 H 3.1300 . 2 295 492 27 ARG HD3 H 3.2000 . 2 296 492 27 ARG HE H 7.6300 . 1 297 492 27 ARG C C 178.4400 . 1 298 492 27 ARG CA C 56.6800 . 1 299 492 27 ARG CB C 29.4600 . 1 300 492 27 ARG CG C 25.9800 . 1 301 492 27 ARG CD C 42.3200 . 1 302 492 27 ARG N N 119.6300 . 1 303 493 28 GLN H H 8.6400 . 1 304 493 28 GLN HA H 3.8800 . 1 305 493 28 GLN HB2 H 2.5800 . 2 306 493 28 GLN HB3 H 2.2200 . 2 307 493 28 GLN HG2 H 2.2700 . 2 308 493 28 GLN HG3 H 2.4900 . 2 309 493 28 GLN HE21 H 6.5700 . 2 310 493 28 GLN HE22 H 6.8700 . 2 311 493 28 GLN C C 178.4600 . 1 312 493 28 GLN CA C 60.4900 . 1 313 493 28 GLN CB C 28.2800 . 1 314 493 28 GLN CG C 34.7200 . 1 315 493 28 GLN N N 121.2500 . 1 316 493 28 GLN NE2 N 109.4700 . 1 317 494 29 VAL H H 8.4700 . 1 318 494 29 VAL HA H 3.4050 . 1 319 494 29 VAL HB H 2.1350 . 1 320 494 29 VAL HG1 H 0.8700 . 2 321 494 29 VAL HG2 H 1.0000 . 2 322 494 29 VAL C C 176.5800 . 1 323 494 29 VAL CA C 67.5100 . 1 324 494 29 VAL CB C 31.2000 . 1 325 494 29 VAL CG1 C 21.6000 . 2 326 494 29 VAL CG2 C 24.4800 . 2 327 494 29 VAL N N 118.6600 . 1 328 495 30 TYR H H 7.5500 . 1 329 495 30 TYR HA H 4.2200 . 1 330 495 30 TYR HB2 H 3.1850 . 2 331 495 30 TYR HB3 H 3.1850 . 2 332 495 30 TYR HD1 H 7.0100 . 3 333 495 30 TYR HD2 H 7.0100 . 3 334 495 30 TYR HE1 H 6.7600 . 3 335 495 30 TYR HE2 H 6.7600 . 3 336 495 30 TYR C C 178.2300 . 1 337 495 30 TYR CA C 61.0800 . 1 338 495 30 TYR CB C 37.6600 . 1 339 495 30 TYR CD1 C 133.0900 . 3 340 495 30 TYR CD2 C 133.0900 . 3 341 495 30 TYR CE1 C 118.0400 . 3 342 495 30 TYR CE2 C 118.0400 . 3 343 495 30 TYR N N 119.3600 . 1 344 496 31 GLU H H 8.7300 . 1 345 496 31 GLU HA H 4.3400 . 1 346 496 31 GLU HB2 H 2.0200 . 2 347 496 31 GLU HB3 H 2.0200 . 2 348 496 31 GLU C C 181.2000 . 1 349 496 31 GLU CA C 56.5500 . 1 350 496 31 GLU CB C 28.2800 . 1 351 496 31 GLU CG C 34.1800 . 1 352 496 31 GLU N N 115.7500 . 1 353 497 32 LEU H H 8.8100 . 1 354 497 32 LEU HA H 3.9100 . 1 355 497 32 LEU HB2 H 2.1700 . 2 356 497 32 LEU HB3 H 1.0600 . 2 357 497 32 LEU HG H 1.5700 . 1 358 497 32 LEU HD1 H 0.6600 . 2 359 497 32 LEU HD2 H 0.2700 . 2 360 497 32 LEU C C 180.0200 . 1 361 497 32 LEU CA C 57.5600 . 1 362 497 32 LEU CB C 43.2300 . 1 363 497 32 LEU CG C 27.4800 . 1 364 497 32 LEU CD1 C 25.3100 . 2 365 497 32 LEU CD2 C 22.6800 . 2 366 497 32 LEU N N 121.9600 . 1 367 498 33 GLU H H 8.8000 . 1 368 498 33 GLU HA H 3.8550 . 1 369 498 33 GLU HB2 H 1.8500 . 2 370 498 33 GLU HB3 H 2.2450 . 2 371 498 33 GLU HG2 H 2.0750 . 2 372 498 33 GLU HG3 H 2.5000 . 2 373 498 33 GLU C C 179.9300 . 1 374 498 33 GLU CA C 59.9000 . 1 375 498 33 GLU CB C 28.8600 . 1 376 498 33 GLU CG C 37.6100 . 1 377 498 33 GLU N N 122.8400 . 1 378 499 34 LYS H H 7.4700 . 1 379 499 34 LYS HA H 3.9350 . 1 380 499 34 LYS HB2 H 1.6800 . 2 381 499 34 LYS HB3 H 1.7100 . 2 382 499 34 LYS HG2 H 1.1600 . 2 383 499 34 LYS HG3 H 1.2300 . 2 384 499 34 LYS HD2 H 1.4100 . 2 385 499 34 LYS HD3 H 1.4100 . 2 386 499 34 LYS HE2 H 2.6500 . 2 387 499 34 LYS HE3 H 2.7800 . 2 388 499 34 LYS C C 178.9000 . 1 389 499 34 LYS CA C 58.2000 . 1 390 499 34 LYS CB C 32.0000 . 1 391 499 34 LYS CG C 24.1400 . 1 392 499 34 LYS CD C 28.3200 . 1 393 499 34 LYS CE C 41.5200 . 1 394 499 34 LYS N N 118.5600 . 1 395 500 35 LEU H H 7.6000 . 1 396 500 35 LEU HA H 3.8900 . 1 397 500 35 LEU HB2 H 1.7400 . 2 398 500 35 LEU HB3 H 1.2800 . 2 399 500 35 LEU HG H 1.5900 . 1 400 500 35 LEU HD1 H 0.5300 . 2 401 500 35 LEU HD2 H 0.5400 . 2 402 500 35 LEU C C 178.3700 . 1 403 500 35 LEU CA C 56.3300 . 1 404 500 35 LEU CB C 42.0400 . 1 405 500 35 LEU CG C 26.0000 . 1 406 500 35 LEU CD1 C 23.7600 . 2 407 500 35 LEU CD2 C 24.7300 . 2 408 500 35 LEU N N 117.5700 . 1 409 501 36 GLN H H 7.1300 . 1 410 501 36 GLN HA H 3.6900 . 1 411 501 36 GLN HB2 H 2.1500 . 2 412 501 36 GLN HB3 H 2.1000 . 2 413 501 36 GLN HG2 H 2.3500 . 2 414 501 36 GLN HG3 H 2.6500 . 2 415 501 36 GLN HE21 H 6.4750 . 2 416 501 36 GLN HE22 H 7.6800 . 2 417 501 36 GLN C C 176.9400 . 1 418 501 36 GLN CA C 58.4300 . 1 419 501 36 GLN CB C 28.2800 . 1 420 501 36 GLN CG C 33.6100 . 1 421 501 36 GLN N N 115.0100 . 1 422 501 36 GLN NE2 N 111.7500 . 1 423 502 37 GLU H H 7.6700 . 1 424 502 37 GLU HA H 4.2400 . 1 425 502 37 GLU HB2 H 2.1000 . 2 426 502 37 GLU HB3 H 1.9900 . 2 427 502 37 GLU HG2 H 2.2200 . 2 428 502 37 GLU HG3 H 2.2200 . 2 429 502 37 GLU C C 177.0400 . 1 430 502 37 GLU CA C 56.4000 . 1 431 502 37 GLU CB C 29.4500 . 1 432 502 37 GLU CG C 36.1100 . 1 433 502 37 GLU N N 113.1100 . 1 434 503 38 LYS H H 7.3800 . 1 435 503 38 LYS HA H 4.3400 . 1 436 503 38 LYS HB2 H 1.8700 . 2 437 503 38 LYS HB3 H 1.5800 . 2 438 503 38 LYS HG2 H 1.4450 . 2 439 503 38 LYS HG3 H 1.3500 . 2 440 503 38 LYS HD2 H 1.6000 . 2 441 503 38 LYS HD3 H 1.6000 . 2 442 503 38 LYS HE2 H 2.8900 . 2 443 503 38 LYS HE3 H 2.8900 . 2 444 503 38 LYS C C 176.5000 . 1 445 503 38 LYS CA C 55.8000 . 1 446 503 38 LYS CB C 34.7200 . 1 447 503 38 LYS CG C 24.7000 . 1 448 503 38 LYS CD C 28.7000 . 1 449 503 38 LYS CE C 41.7900 . 1 450 503 38 LYS N N 116.2600 . 1 451 504 39 LEU H H 7.3300 . 1 452 504 39 LEU HA H 4.0900 . 1 453 504 39 LEU HB2 H 1.2800 . 2 454 504 39 LEU HB3 H 1.4600 . 2 455 504 39 LEU HG H 1.5900 . 1 456 504 39 LEU HD1 H 0.5100 . 2 457 504 39 LEU HD2 H 0.3800 . 2 458 504 39 LEU C C 174.4300 . 1 459 504 39 LEU CA C 53.4600 . 1 460 504 39 LEU CB C 42.6900 . 1 461 504 39 LEU CG C 26.1600 . 1 462 504 39 LEU CD1 C 27.5100 . 2 463 504 39 LEU CD2 C 22.9300 . 2 464 504 39 LEU N N 119.3300 . 1 465 505 40 PRO HA H 4.5000 . 1 466 505 40 PRO HB2 H 1.8650 . 2 467 505 40 PRO HB3 H 2.5250 . 2 468 505 40 PRO HG2 H 2.1000 . 2 469 505 40 PRO HG3 H 2.1000 . 2 470 505 40 PRO HD2 H 3.3500 . 2 471 505 40 PRO HD3 H 3.8150 . 2 472 505 40 PRO C C 177.1500 . 1 473 505 40 PRO CA C 62.0900 . 1 474 505 40 PRO CB C 31.7000 . 1 475 505 40 PRO CG C 27.5000 . 1 476 505 40 PRO CD C 50.1900 . 1 477 506 41 GLU H H 8.6800 . 1 478 506 41 GLU HA H 3.7060 . 1 479 506 41 GLU HB2 H 1.9560 . 2 480 506 41 GLU HB3 H 2.0660 . 2 481 506 41 GLU HG2 H 2.2800 . 2 482 506 41 GLU HG3 H 2.3000 . 2 483 506 41 GLU C C 178.3600 . 1 484 506 41 GLU CA C 59.9000 . 1 485 506 41 GLU CB C 28.8700 . 1 486 506 41 GLU CG C 35.0400 . 1 487 506 41 GLU N N 123.4200 . 1 488 507 42 LYS H H 8.5400 . 1 489 507 42 LYS HA H 4.0300 . 1 490 507 42 LYS HB2 H 1.6850 . 2 491 507 42 LYS HB3 H 1.3200 . 2 492 507 42 LYS HG3 H 0.7400 . 2 493 507 42 LYS HD2 H 1.4050 . 2 494 507 42 LYS HD3 H 1.405 . 2 495 507 42 LYS HE2 H 2.7100 . 2 496 507 42 LYS HE3 H 2.7100 . 2 497 507 42 LYS C C 176.5500 . 1 498 507 42 LYS CA C 58.1400 . 1 499 507 42 LYS CB C 31.2100 . 1 500 507 42 LYS CG C 23.3000 . 1 501 507 42 LYS CD C 29.0100 . 1 502 507 42 LYS CE C 41.4100 . 1 503 507 42 LYS N N 115.6600 . 1 504 508 43 TYR H H 7.6500 . 1 505 508 43 TYR HA H 4.9300 . 1 506 508 43 TYR HB2 H 2.4800 . 2 507 508 43 TYR HB3 H 3.5300 . 2 508 508 43 TYR HD1 H 7.0700 . 3 509 508 43 TYR HD2 H 7.0700 . 3 510 508 43 TYR HE1 H 6.8300 . 3 511 508 43 TYR HE2 H 6.8300 . 3 512 508 43 TYR C C 175.8200 . 1 513 508 43 TYR CA C 58.0600 . 1 514 508 43 TYR CB C 40.5800 . 1 515 508 43 TYR CD1 C 132.2200 . 3 516 508 43 TYR CD2 C 132.2200 . 3 517 508 43 TYR CE1 C 118.4300 . 3 518 508 43 TYR CE2 C 118.4300 . 3 519 508 43 TYR N N 115.7700 . 1 520 509 44 LYS H H 7.5600 . 1 521 509 44 LYS HA H 3.7950 . 1 522 509 44 LYS HB2 H 1.8100 . 2 523 509 44 LYS HB3 H 1.9100 . 2 524 509 44 LYS HG2 H 1.2400 . 2 525 509 44 LYS HG3 H 1.5800 . 2 526 509 44 LYS C C 179.1900 . 1 527 509 44 LYS CA C 61.0800 . 1 528 509 44 LYS CB C 32.5600 . 1 529 509 44 LYS CG C 26.5200 . 1 530 509 44 LYS CD C 29.4200 . 1 531 509 44 LYS CE C 41.7900 . 1 532 509 44 LYS N N 119.7600 . 1 533 510 45 ALA H H 8.9000 . 1 534 510 45 ALA HA H 4.1000 . 1 535 510 45 ALA HB H 1.4000 . 1 536 510 45 ALA C C 180.9500 . 1 537 510 45 ALA CA C 55.8000 . 1 538 510 45 ALA CB C 17.1400 . 1 539 510 45 ALA N N 121.8400 . 1 540 511 46 GLU H H 8.5900 . 1 541 511 46 GLU HA H 3.9500 . 1 542 511 46 GLU HB2 H 1.9400 . 2 543 511 46 GLU HB3 H 2.1200 . 2 544 511 46 GLU HG2 H 1.7550 . 2 545 511 46 GLU C C 179.0900 . 1 546 511 46 GLU CA C 58.4400 . 1 547 511 46 GLU CB C 28.2800 . 1 548 511 46 GLU CG C 35.1400 . 1 549 511 46 GLU N N 120.3500 . 1 550 512 47 TYR H H 7.5800 . 1 551 512 47 TYR HA H 3.9250 . 1 552 512 47 TYR HB2 H 2.5700 . 2 553 512 47 TYR HB3 H 2.8200 . 2 554 512 47 TYR HD1 H 7.0800 . 3 555 512 47 TYR HD2 H 7.0800 . 3 556 512 47 TYR HE1 H 6.5700 . 3 557 512 47 TYR HE2 H 6.5700 . 3 558 512 47 TYR C C 178.2200 . 1 559 512 47 TYR CA C 62.2400 . 1 560 512 47 TYR CB C 37.6500 . 1 561 512 47 TYR CD1 C 131.7900 . 3 562 512 47 TYR CD2 C 131.7900 . 3 563 512 47 TYR CE1 C 117.4800 . 3 564 512 47 TYR CE2 C 117.4800 . 3 565 512 47 TYR N N 117.0800 . 1 566 513 48 LYS H H 8.6900 . 1 567 513 48 LYS HA H 4.1000 . 1 568 513 48 LYS HB2 H 1.9600 . 2 569 513 48 LYS HB3 H 2.0100 . 2 570 513 48 LYS HG2 H 1.4100 . 2 571 513 48 LYS HG3 H 1.4100 . 2 572 513 48 LYS HD2 H 1.5100 . 2 573 513 48 LYS HD3 H 1.7700 . 2 574 513 48 LYS HE2 H 2.9400 . 2 575 513 48 LYS HE3 H 2.9800 . 2 576 513 48 LYS C C 177.7600 . 1 577 513 48 LYS CA C 58.7300 . 1 578 513 48 LYS CB C 31.2000 . 1 579 513 48 LYS CG C 25.1000 . 1 580 513 48 LYS CD C 28.2000 . 1 581 513 48 LYS CE C 41.9000 . 1 582 513 48 LYS N N 128.2600 . 1 583 514 49 LYS H H 7.6000 . 1 584 514 49 LYS HA H 4.1100 . 1 585 514 49 LYS HB2 H 1.8400 . 2 586 514 49 LYS HB3 H 1.8700 . 2 587 514 49 LYS HG2 H 1.3500 . 2 588 514 49 LYS HG3 H 1.5200 . 2 589 514 49 LYS HD2 H 1.6500 . 2 590 514 49 LYS HD3 H 1.6500 . 2 591 514 49 LYS HE2 H 2.8900 . 2 592 514 49 LYS HE3 H 2.8900 . 2 593 514 49 LYS C C 179.1900 . 1 594 514 49 LYS CA C 59.3000 . 1 595 514 49 LYS CB C 31.1800 . 1 596 514 49 LYS CG C 24.8600 . 1 597 514 49 LYS CD C 29.1500 . 1 598 514 49 LYS CE C 41.7900 . 1 599 514 49 LYS N N 120.0300 . 1 600 515 50 LYS H H 7.4100 . 1 601 515 50 LYS HA H 4.0900 . 1 602 515 50 LYS HB2 H 1.6800 . 2 603 515 50 LYS HB3 H 1.7200 . 2 604 515 50 LYS HG2 H 1.3200 . 2 605 515 50 LYS HG3 H 1.3700 . 2 606 515 50 LYS HD2 H 1.3100 . 2 607 515 50 LYS HD3 H 1.5100 . 2 608 515 50 LYS HE2 H 2.6900 . 2 609 515 50 LYS HE3 H 2.8100 . 2 610 515 50 LYS C C 179.5900 . 1 611 515 50 LYS CA C 58.7300 . 1 612 515 50 LYS CB C 31.5700 . 1 613 515 50 LYS CG C 24.7500 . 1 614 515 50 LYS CD C 28.3800 . 1 615 515 50 LYS CE C 41.2800 . 1 616 515 50 LYS N N 117.5200 . 1 617 516 51 LEU H H 8.0400 . 1 618 516 51 LEU HA H 4.0300 . 1 619 516 51 LEU HB2 H 1.3300 . 2 620 516 51 LEU HB3 H 1.3300 . 2 621 516 51 LEU HG H 1.5600 . 1 622 516 51 LEU HD1 H 0.8300 . 2 623 516 51 LEU HD2 H 0.9800 . 2 624 516 51 LEU C C 176.7700 . 1 625 516 51 LEU CA C 58.4000 . 1 626 516 51 LEU CB C 40.7100 . 1 627 516 51 LEU CG C 26.7000 . 1 628 516 51 LEU CD1 C 26.3400 . 2 629 516 51 LEU CD2 C 23.7200 . 2 630 516 51 LEU N N 124.7600 . 1 631 517 52 ASP H H 8.5500 . 1 632 517 52 ASP HA H 4.2550 . 1 633 517 52 ASP HB2 H 2.8000 . 2 634 517 52 ASP HB3 H 2.6500 . 2 635 517 52 ASP C C 179.2700 . 1 636 517 52 ASP CA C 57.5700 . 1 637 517 52 ASP CB C 39.4100 . 1 638 517 52 ASP N N 120.9300 . 1 639 518 53 GLN H H 8.2800 . 1 640 518 53 GLN HA H 4.0400 . 1 641 518 53 GLN HB2 H 2.1900 . 2 642 518 53 GLN HB3 H 2.0400 . 2 643 518 53 GLN HG2 H 2.4900 . 2 644 518 53 GLN HG3 H 2.3700 . 2 645 518 53 GLN HE21 H 6.7900 . 2 646 518 53 GLN HE22 H 7.6400 . 2 647 518 53 GLN C C 178.6100 . 1 648 518 53 GLN CA C 58.1500 . 1 649 518 53 GLN CB C 27.7000 . 1 650 518 53 GLN CG C 33.4800 . 1 651 518 53 GLN N N 118.4100 . 1 652 518 53 GLN NE2 N 112.0000 . 1 653 519 54 THR H H 8.3600 . 1 654 519 54 THR HA H 4.0300 . 1 655 519 54 THR HB H 4.1300 . 1 656 519 54 THR HG2 H 1.3300 . 1 657 519 54 THR C C 175.9300 . 1 658 519 54 THR CA C 66.3400 . 1 659 519 54 THR CB C 68.1000 . 1 660 519 54 THR CG2 C 22.5200 . 1 661 519 54 THR N N 117.7700 . 1 662 520 55 ARG H H 8.5800 . 1 663 520 55 ARG HA H 3.8500 . 1 664 520 55 ARG HB2 H 1.800 . 2 665 520 55 ARG HB3 H 2.0100 . 2 666 520 55 ARG HG2 H 1.6200 . 2 667 520 55 ARG HG3 H 1.9200 . 2 668 520 55 ARG HD2 H 3.1300 . 2 669 520 55 ARG HD3 H 3.1300 . 2 670 520 55 ARG HE H 7.100 . 1 671 520 55 ARG C C 179.5400 . 1 672 520 55 ARG CA C 60.4900 . 1 673 520 55 ARG CB C 30.0300 . 1 674 520 55 ARG CG C 28.7000 . 1 675 520 55 ARG CD C 43.4000 . 1 676 520 55 ARG N N 121.2700 . 1 677 521 56 VAL H H 7.4200 . 1 678 521 56 VAL HA H 3.6700 . 1 679 521 56 VAL HB H 2.2000 . 1 680 521 56 VAL HG1 H 0.9200 . 2 681 521 56 VAL HG2 H 1.0450 . 2 682 521 56 VAL C C 177.6600 . 1 683 521 56 VAL CA C 66.3400 . 1 684 521 56 VAL CB C 31.2000 . 1 685 521 56 VAL CG1 C 20.7700 . 2 686 521 56 VAL CG2 C 22.2700 . 2 687 521 56 VAL N N 121.0500 . 1 688 522 57 GLU H H 7.6800 . 1 689 522 57 GLU HA H 4.0400 . 1 690 522 57 GLU HB2 H 2.0700 . 2 691 522 57 GLU HB3 H 2.2200 . 2 692 522 57 GLU HG2 H 2.2400 . 2 693 522 57 GLU HG3 H 2.4700 . 2 694 522 57 GLU C C 179.6800 . 1 695 522 57 GLU CA C 59.3200 . 1 696 522 57 GLU CB C 28.8600 . 1 697 522 57 GLU CG C 36.4800 . 1 698 522 57 GLU N N 120.4900 . 1 699 523 58 LEU H H 8.4400 . 1 700 523 58 LEU HA H 4.0500 . 1 701 523 58 LEU HB2 H 1.3900 . 2 702 523 58 LEU HB3 H 1.9600 . 2 703 523 58 LEU HG H 1.6100 . 1 704 523 58 LEU HD1 H 0.8950 . 2 705 523 58 LEU HD2 H 0.9100 . 2 706 523 58 LEU C C 177.8000 . 1 707 523 58 LEU CA C 57.5000 . 1 708 523 58 LEU CB C 41.7600 . 1 709 523 58 LEU CG C 26.700 . 1 710 523 58 LEU CD1 C 23.7600 . 2 711 523 58 LEU CD2 C 26.5800 . 2 712 523 58 LEU N N 120.9100 . 1 713 524 59 ALA H H 7.9500 . 1 714 524 59 ALA HA H 4.1000 . 1 715 524 59 ALA HB H 1.4850 . 1 716 524 59 ALA C C 180.0200 . 1 717 524 59 ALA CA C 54.3000 . 1 718 524 59 ALA CB C 17.3800 . 1 719 524 59 ALA N N 121.7100 . 1 720 525 60 ASP H H 8.0400 . 1 721 525 60 ASP HA H 4.5000 . 1 722 525 60 ASP HB2 H 2.6800 . 2 723 525 60 ASP HB3 H 2.7100 . 2 724 525 60 ASP C C 177.7300 . 1 725 525 60 ASP CA C 55.8000 . 1 726 525 60 ASP CB C 40.2800 . 1 727 525 60 ASP N N 118.0800 . 1 728 526 61 GLN H H 7.8700 . 1 729 526 61 GLN HA H 4.1250 . 1 730 526 61 GLN HB2 H 2.3100 . 2 731 526 61 GLN HB3 H 2.1300 . 2 732 526 61 GLN HG2 H 2.3200 . 2 733 526 61 GLN HG3 H 2.4400 . 2 734 526 61 GLN HE21 H 6.9100 . 2 735 526 61 GLN HE22 H 7.5700 . 2 736 526 61 GLN C C 177.6900 . 1 737 526 61 GLN CA C 57.5600 . 1 738 526 61 GLN CB C 28.8600 . 1 739 526 61 GLN CG C 34.3200 . 1 740 526 61 GLN N N 120.8600 . 1 741 526 61 GLN NE2 N 112.3900 . 1 742 527 62 VAL H H 8.1800 . 1 743 527 62 VAL HA H 3.9200 . 1 744 527 62 VAL HB H 2.1360 . 1 745 527 62 VAL HG1 H 1.0000 . 2 746 527 62 VAL HG2 H 0.9200 . 2 747 527 62 VAL C C 177.3100 . 1 748 527 62 VAL CA C 63.7400 . 1 749 527 62 VAL CB C 31.5500 . 1 750 527 62 VAL CG1 C 21.1100 . 2 751 527 62 VAL CG2 C 21.1100 . 2 752 527 62 VAL N N 119.8900 . 1 753 528 63 LYS H H 7.9900 . 1 754 528 63 LYS HA H 4.2250 . 1 755 528 63 LYS HB2 H 1.8550 . 2 756 528 63 LYS HB3 H 1.8550 . 2 757 528 63 LYS HG2 H 1.4500 . 2 758 528 63 LYS HG3 H 1.4800 . 2 759 528 63 LYS HD2 H 1.6600 . 2 760 528 63 LYS HD3 H 1.6600 . 2 761 528 63 LYS HE2 H 2.9600 . 2 762 528 63 LYS HE3 H 2.9600 . 2 763 528 63 LYS C C 177.2600 . 1 764 528 63 LYS CA C 56.9800 . 1 765 528 63 LYS CB C 32.3000 . 1 766 528 63 LYS CG C 24.7900 . 1 767 528 63 LYS CD C 28.8600 . 1 768 528 63 LYS CE C 41.7000 . 1 769 528 63 LYS N N 122.0700 . 1 770 529 64 SER H H 8.0400 . 1 771 529 64 SER HA H 4.3650 . 1 772 529 64 SER HB2 H 3.8600 . 2 773 529 64 SER HB3 H 3.8900 . 2 774 529 64 SER C C 174.2300 . 1 775 529 64 SER CA C 58.3900 . 1 776 529 64 SER CB C 63.4200 . 1 777 529 64 SER N N 115.6100 . 1 778 530 65 ALA H H 8.0300 . 1 779 530 65 ALA HA H 4.3200 . 1 780 530 65 ALA HB H 1.3900 . 1 781 530 65 ALA C C 177.7000 . 1 782 530 65 ALA CA C 52.2900 . 1 783 530 65 ALA CB C 18.5900 . 1 784 530 65 ALA N N 125.5200 . 1 785 531 66 VAL H H 7.9700 . 1 786 531 66 VAL HA H 4.1000 . 1 787 531 66 VAL HB H 2.0750 . 1 788 531 66 VAL HG1 H 0.8800 . 2 789 531 66 VAL HG2 H 0.9200 . 2 790 531 66 VAL C C 176.4400 . 1 791 531 66 VAL CA C 62.2400 . 1 792 531 66 VAL CB C 32.2400 . 1 793 531 66 VAL CG1 C 21.0100 . 2 794 531 66 VAL CG2 C 20.0100 . 2 795 531 66 VAL N N 118.9500 . 1 796 532 67 THR H H 8.1100 . 1 797 532 67 THR HA H 4.2700 . 1 798 532 67 THR HB H 4.1200 . 1 799 532 67 THR HG2 H 1.1100 . 1 800 532 67 THR C C 174.3000 . 1 801 532 67 THR CA C 61.6600 . 1 802 532 67 THR CB C 69.2700 . 1 803 532 67 THR CG2 C 21.5000 . 1 804 532 67 THR N N 117.6200 . 1 805 533 68 GLU H H 8.2400 . 1 806 533 68 GLU HA H 4.1800 . 1 807 533 68 GLU HB2 H 1.8000 . 2 808 533 68 GLU HB3 H 1.8600 . 2 809 533 68 GLU HG2 H 2.0100 . 2 810 533 68 GLU HG3 H 2.0900 . 2 811 533 68 GLU C C 175.8500 . 1 812 533 68 GLU CA C 56.2500 . 1 813 533 68 GLU CB C 29.8700 . 1 814 533 68 GLU CG C 35.5800 . 1 815 533 68 GLU N N 123.1500 . 1 816 534 69 PHE H H 8.1200 . 1 817 534 69 PHE HA H 4.5700 . 1 818 534 69 PHE HB2 H 2.9200 . 2 819 534 69 PHE HB3 H 3.1300 . 2 820 534 69 PHE HD1 H 7.2000 . 3 821 534 69 PHE HD2 H 7.2000 . 3 822 534 69 PHE HE1 H 7.2900 . 3 823 534 69 PHE HE2 H 7.2900 . 3 824 534 69 PHE C C 175.5000 . 1 825 534 69 PHE CA C 57.3300 . 1 826 534 69 PHE CB C 39.1100 . 1 827 534 69 PHE CD1 C 131.4200 . 3 828 534 69 PHE CD2 C 131.4200 . 3 829 534 69 PHE CE1 C 131.7500 . 3 830 534 69 PHE CE2 C 131.7500 . 3 831 534 69 PHE N N 120.5300 . 1 832 535 70 GLU H H 8.2400 . 1 833 535 70 GLU HA H 4.1950 . 1 834 535 70 GLU HB2 H 1.8700 . 2 835 535 70 GLU HB3 H 1.9400 . 2 836 535 70 GLU HG2 H 2.1500 . 2 837 535 70 GLU HG3 H 2.1800 . 2 838 535 70 GLU C C 175.6900 . 1 839 535 70 GLU CA C 56.1300 . 1 840 535 70 GLU CB C 30.0500 . 1 841 535 70 GLU CG C 36.1700 . 1 842 535 70 GLU N N 122.0600 . 1 843 536 71 ASN H H 8.4000 . 1 844 536 71 ASN HA H 4.6550 . 1 845 536 71 ASN HB2 H 2.6600 . 2 846 536 71 ASN HB3 H 2.7800 . 2 847 536 71 ASN HD21 H 6.8600 . 2 848 536 71 ASN HD22 H 7.5500 . 2 849 536 71 ASN C C 174.7700 . 1 850 536 71 ASN CA C 52.8700 . 1 851 536 71 ASN CB C 38.3400 . 1 852 536 71 ASN N N 120.1600 . 1 853 536 71 ASN ND2 N 113.0000 . 1 854 537 72 VAL H H 8.0500 . 1 855 537 72 VAL HA H 4.1400 . 1 856 537 72 VAL HB H 2.0350 . 1 857 537 72 VAL HG1 H 0.8400 . 2 858 537 72 VAL HG2 H 0.8600 . 2 859 537 72 VAL C C 175.9300 . 1 860 537 72 VAL CA C 61.6600 . 1 861 537 72 VAL CB C 32.3700 . 1 862 537 72 VAL CG1 C 21.2000 . 2 863 537 72 VAL CG2 C 20.4000 . 2 864 537 72 VAL N N 120.6600 . 1 865 538 73 THR H H 8.2900 . 1 866 538 73 THR HA H 4.5350 . 1 867 538 73 THR HB H 4.0650 . 1 868 538 73 THR HG2 H 1.1900 . 1 869 538 73 THR C C 172.6200 . 1 870 538 73 THR CA C 59.3200 . 1 871 538 73 THR CB C 69.2800 . 1 872 538 73 THR CG2 C 21.0300 . 1 873 538 73 THR N N 121.5900 . 1 874 539 74 PRO HA H 4.4400 . 1 875 539 74 PRO HB2 H 1.8900 . 2 876 539 74 PRO HB3 H 2.2650 . 2 877 539 74 PRO HG2 H 1.9400 . 2 878 539 74 PRO HG3 H 2.0000 . 2 879 539 74 PRO HD2 H 3.6700 . 2 880 539 74 PRO HD3 H 3.8400 . 2 881 539 74 PRO C C 176.8700 . 1 882 539 74 PRO CA C 62.8300 . 1 883 539 74 PRO CB C 31.7900 . 1 884 539 74 PRO CG C 26.9900 . 1 885 539 74 PRO CD C 50.7300 . 1 886 540 75 THR H H 8.2400 . 1 887 540 75 THR HA H 4.2700 . 1 888 540 75 THR HB H 4.1800 . 1 889 540 75 THR HG2 H 1.1550 . 1 890 540 75 THR C C 174.2500 . 1 891 540 75 THR CA C 61.0900 . 1 892 540 75 THR CB C 69.2800 . 1 893 540 75 THR CG2 C 21.2400 . 1 894 540 75 THR N N 114.5900 . 1 895 541 76 ASN H H 8.4200 . 1 896 541 76 ASN HA H 4.7100 . 1 897 541 76 ASN HB2 H 2.7000 . 2 898 541 76 ASN HB3 H 2.8100 . 2 899 541 76 ASN HD21 H 6.8300 . 2 900 541 76 ASN HD22 H 7.5500 . 2 901 541 76 ASN C C 174.6000 . 1 902 541 76 ASN CA C 52.7600 . 1 903 541 76 ASN CB C 38.5400 . 1 904 541 76 ASN N N 120.9200 . 1 905 541 76 ASN ND2 N 112.9800 . 1 906 542 77 ASP H H 8.3100 . 1 907 542 77 ASP HA H 4.5600 . 1 908 542 77 ASP HB2 H 2.5500 . 2 909 542 77 ASP HB3 H 2.6600 . 2 910 542 77 ASP C C 175.0800 . 1 911 542 77 ASP CA C 54.0500 . 1 912 542 77 ASP CB C 40.5800 . 1 913 542 77 ASP N N 121.2500 . 1 914 543 78 GLN H H 7.8100 . 1 915 543 78 GLN HA H 4.0900 . 1 916 543 78 GLN HB2 H 1.8700 . 2 917 543 78 GLN HB3 H 2.0600 . 2 918 543 78 GLN HG2 H 2.2300 . 2 919 543 78 GLN HG3 H 2.2300 . 2 920 543 78 GLN HE21 H 6.7400 . 2 921 543 78 GLN HE22 H 7.4800 . 2 922 543 78 GLN C C 180.4400 . 1 923 543 78 GLN CA C 56.9600 . 1 924 543 78 GLN CB C 30.0300 . 1 925 543 78 GLN CG C 33.8500 . 1 926 543 78 GLN N N 124.8700 . 1 927 543 78 GLN NE2 N 112.6600 . 1 stop_ save_