data_18338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-terminal propeptide (PPc) region of vibrio extracellular metalloprotease ; _BMRB_accession_number 18338 _BMRB_flat_file_name bmr18338.str _Entry_type original _Submission_date 2012-03-20 _Accession_date 2012-03-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'C-terminal propeptide (PPc) region of vibrio extracellular metalloprotease' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yun Ji-Hye . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 529 "13C chemical shifts" 368 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2013-01-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamics of C-terminal regulatory domain of Vibrio vulnificus extracellular metalloprotease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23228665 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yun Ji-Hye . . 2 Kim Heeyoun . . 3 Park 'Jung Eun' . . 4 Lee 'Jung Sup' . . 5 Lee Weontae . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 430 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 541 _Page_last 546 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PPc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PPc $C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease 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_C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; GNVLKNNTPVSNLTGNKGSE VFYTFTVDRNATAVVSISGG SGDADLYLKAGSKPTTSSWD CRPYRYGNNESCSVSAAPGT TYHVMIKGYSNYSGVTLKLQ Y ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 509 GLY 2 510 ASN 3 511 VAL 4 512 LEU 5 513 LYS 6 514 ASN 7 515 ASN 8 516 THR 9 517 PRO 10 518 VAL 11 519 SER 12 520 ASN 13 521 LEU 14 522 THR 15 523 GLY 16 524 ASN 17 525 LYS 18 526 GLY 19 527 SER 20 528 GLU 21 529 VAL 22 530 PHE 23 531 TYR 24 532 THR 25 533 PHE 26 534 THR 27 535 VAL 28 536 ASP 29 537 ARG 30 538 ASN 31 539 ALA 32 540 THR 33 541 ALA 34 542 VAL 35 543 VAL 36 544 SER 37 545 ILE 38 546 SER 39 547 GLY 40 548 GLY 41 549 SER 42 550 GLY 43 551 ASP 44 552 ALA 45 553 ASP 46 554 LEU 47 555 TYR 48 556 LEU 49 557 LYS 50 558 ALA 51 559 GLY 52 560 SER 53 561 LYS 54 562 PRO 55 563 THR 56 564 THR 57 565 SER 58 566 SER 59 567 TRP 60 568 ASP 61 569 CYS 62 570 ARG 63 571 PRO 64 572 TYR 65 573 ARG 66 574 TYR 67 575 GLY 68 576 ASN 69 577 ASN 70 578 GLU 71 579 SER 72 580 CYS 73 581 SER 74 582 VAL 75 583 SER 76 584 ALA 77 585 ALA 78 586 PRO 79 587 GLY 80 588 THR 81 589 THR 82 590 TYR 83 591 HIS 84 592 VAL 85 593 MET 86 594 ILE 87 595 LYS 88 596 GLY 89 597 TYR 90 598 SER 91 599 ASN 92 600 TYR 93 601 SER 94 602 GLY 95 603 VAL 96 604 THR 97 605 LEU 98 606 LYS 99 607 LEU 100 608 GLN 101 609 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2LUW "Solution Structure Of Vep C-ter 100" 99.01 101 100.00 100.00 6.01e-65 DBJ BAC22940 "protease [Vibrio vulnificus]" 100.00 609 98.02 99.01 2.54e-60 DBJ BAC97491 "Zinc metalloprotease, vibriolysin [Vibrio vulnificus YJ016]" 100.00 636 100.00 100.00 1.83e-61 DBJ BAI66359 "metalloprotease [Vibrio vulnificus]" 100.00 609 98.02 100.00 8.19e-61 DBJ BAI66360 "metalloprotease [Vibrio vulnificus]" 100.00 609 98.02 100.00 8.19e-61 DBJ BAI66361 "metalloprotease [Vibrio vulnificus]" 100.00 609 100.00 100.00 1.72e-61 EMBL CAM34546 "metalloprotease [Vibrio vulnificus]" 100.00 609 100.00 100.00 1.80e-61 GB AAC44789 "zinc metalloprotease [Vibrio vulnificus]" 100.00 609 99.01 99.01 3.13e-60 GB AAC45343 "metalloprotease [Vibrio vulnificus]" 77.23 606 98.72 100.00 3.81e-44 GB AAC72410 "metalloprotease [Vibrio vulnificus]" 100.00 609 98.02 99.01 2.82e-60 GB AAO07886 "Neutral protease precursor [Vibrio vulnificus CMCP6]" 100.00 609 98.02 100.00 8.45e-61 GB ABI95803 "zinc metalloprotease [Vibrio vulnificus]" 100.00 609 100.00 100.00 1.80e-61 REF WP_011081880 "hemagglutinin [Vibrio vulnificus]" 100.00 609 98.02 100.00 8.45e-61 REF WP_015728348 "hemagglutinin [Vibrio vulnificus]" 100.00 609 100.00 100.00 1.65e-61 REF WP_026050529 "hemagglutinin [Vibrio vulnificus]" 100.00 609 100.00 100.00 1.14e-61 REF WP_026130953 "hemagglutinin [Vibrio vulnificus]" 100.00 609 99.01 100.00 4.63e-61 REF WP_038940484 "hemagglutinin [Vibrio vulnificus]" 100.00 609 99.01 99.01 7.39e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease 'vibrio vulnificus' 672 Bacteria . vibrio vulnificus 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 $C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PPc_domain_of_vEP _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease 0.6 mM '[U-100% 15N]' 'HEPES (pH 7.0)' 20 mM 'natural abundance' 'Sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' NaN3 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_PPc_domain_of_vEP_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminal_propeptide_(PPc)_region_of_vibrio_extracellular_metalloprotease 0.6 mM '[U-100% 13C; U-100% 15N]' 'HEPES (pH 7.0)' 20 mM 'natural abundance' 'Sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' NaN3 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $PPc_domain_of_vEP save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $PPc_domain_of_vEP save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $PPc_domain_of_vEP_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $PPc_domain_of_vEP_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $PPc_domain_of_vEP_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $PPc_domain_of_vEP_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $PPc_domain_of_vEP_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $PPc_domain_of_vEP_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $PPc_domain_of_vEP_2 save_ ####################### # Sample conditions # ####################### save_0.6mM_PPc_protein _Saveframe_category sample_conditions _Details ; 15N labeled, Final concentration is 0.6mM ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . 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 . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_of_PPc_region _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $PPc_domain_of_vEP $PPc_domain_of_vEP_2 stop_ _Sample_conditions_label $0.6mM_PPc_protein _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PPc _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 1 510 2 ASN HA H 4.781 0.007 . 2 510 2 ASN HB2 H 2.684 0.007 . 3 510 2 ASN HB3 H 2.539 0.004 . 4 510 2 ASN C C 173.968 0.000 . 5 510 2 ASN CA C 52.741 0.122 . 6 510 2 ASN CB C 38.630 0.039 . 7 511 3 VAL H H 8.265 0.006 . 8 511 3 VAL HA H 4.759 0.003 . 9 511 3 VAL HB H 1.934 0.006 . 10 511 3 VAL HG1 H 0.920 0.006 . 11 511 3 VAL HG2 H 0.859 0.007 . 12 511 3 VAL C C 176.909 0.000 . 13 511 3 VAL CA C 61.722 0.062 . 14 511 3 VAL CB C 33.686 0.021 . 15 511 3 VAL CG1 C 21.491 0.039 . 16 511 3 VAL CG2 C 21.181 0.003 . 17 511 3 VAL N N 122.825 0.059 . 18 512 4 LEU H H 9.280 0.007 . 19 512 4 LEU HA H 4.682 0.007 . 20 512 4 LEU HB2 H 1.593 0.005 . 21 512 4 LEU HB3 H 1.546 0.005 . 22 512 4 LEU HG H 1.609 0.004 . 23 512 4 LEU HD1 H 0.647 0.005 . 24 512 4 LEU HD2 H 0.565 0.003 . 25 512 4 LEU C C 174.940 0.000 . 26 512 4 LEU CA C 54.033 0.036 . 27 512 4 LEU CB C 44.267 0.051 . 28 512 4 LEU CG C 27.042 0.027 . 29 512 4 LEU CD1 C 24.415 0.006 . 30 512 4 LEU N N 129.804 0.026 . 31 513 5 LYS H H 9.128 0.011 . 32 513 5 LYS HA H 4.646 0.005 . 33 513 5 LYS HB2 H 1.825 0.004 . 34 513 5 LYS HB3 H 1.664 0.005 . 35 513 5 LYS HG2 H 1.525 0.003 . 36 513 5 LYS HG3 H 1.443 0.003 . 37 513 5 LYS HD2 H 1.717 0.005 . 38 513 5 LYS HD3 H 1.717 0.005 . 39 513 5 LYS HE2 H 2.990 0.004 . 40 513 5 LYS HE3 H 2.990 0.004 . 41 513 5 LYS C C 177.066 0.000 . 42 513 5 LYS CA C 53.964 0.037 . 43 513 5 LYS CB C 33.992 0.068 . 44 513 5 LYS CG C 25.296 0.011 . 45 513 5 LYS CD C 29.061 0.005 . 46 513 5 LYS CE C 42.004 0.027 . 47 513 5 LYS N N 122.688 0.068 . 48 514 6 ASN H H 8.904 0.002 . 49 514 6 ASN HA H 4.093 0.004 . 50 514 6 ASN HB2 H 2.511 0.006 . 51 514 6 ASN HB3 H 2.451 0.004 . 52 514 6 ASN HD21 H 6.331 0.001 . 53 514 6 ASN HD22 H 6.214 0.002 . 54 514 6 ASN C C 177.770 0.000 . 55 514 6 ASN CA C 53.902 0.082 . 56 514 6 ASN CB C 37.500 0.029 . 57 514 6 ASN N N 122.057 0.049 . 58 514 6 ASN ND2 N 106.266 0.218 . 59 515 7 ASN H H 9.338 0.004 . 60 515 7 ASN HA H 4.288 0.005 . 61 515 7 ASN HB2 H 2.947 0.010 . 62 515 7 ASN HB3 H 2.616 0.006 . 63 515 7 ASN HD21 H 7.490 0.004 . 64 515 7 ASN HD22 H 6.716 0.003 . 65 515 7 ASN C C 173.951 0.000 . 66 515 7 ASN CA C 54.973 0.070 . 67 515 7 ASN CB C 37.751 0.071 . 68 515 7 ASN N N 123.685 0.037 . 69 515 7 ASN ND2 N 111.979 0.024 . 70 516 8 THR H H 7.549 0.004 . 71 516 8 THR HA H 4.722 0.009 . 72 516 8 THR HB H 4.070 0.005 . 73 516 8 THR HG2 H 1.150 0.004 . 74 516 8 THR CA C 59.574 0.050 . 75 516 8 THR CB C 69.994 0.039 . 76 516 8 THR CG2 C 20.423 0.007 . 77 516 8 THR N N 113.768 0.049 . 78 517 9 PRO HA H 4.394 0.004 . 79 517 9 PRO HB2 H 1.891 0.008 . 80 517 9 PRO HB3 H 1.733 0.008 . 81 517 9 PRO HG2 H 2.036 0.009 . 82 517 9 PRO HG3 H 1.741 0.005 . 83 517 9 PRO HD2 H 3.768 0.006 . 84 517 9 PRO HD3 H 3.564 0.005 . 85 517 9 PRO C C 175.923 0.000 . 86 517 9 PRO CA C 63.301 0.046 . 87 517 9 PRO CB C 32.867 0.027 . 88 517 9 PRO CG C 27.409 0.020 . 89 517 9 PRO CD C 51.112 0.046 . 90 518 10 VAL H H 9.188 0.005 . 91 518 10 VAL HA H 4.152 0.006 . 92 518 10 VAL HB H 1.945 0.008 . 93 518 10 VAL HG1 H 1.010 0.002 . 94 518 10 VAL HG2 H 0.900 0.005 . 95 518 10 VAL C C 174.978 0.000 . 96 518 10 VAL CA C 62.345 0.027 . 97 518 10 VAL CB C 32.781 0.036 . 98 518 10 VAL CG1 C 21.848 0.019 . 99 518 10 VAL CG2 C 20.968 0.029 . 100 518 10 VAL N N 125.810 0.038 . 101 519 11 SER H H 8.324 0.007 . 102 519 11 SER HA H 4.915 0.009 . 103 519 11 SER HB2 H 3.711 0.003 . 104 519 11 SER HB3 H 3.660 0.004 . 105 519 11 SER C C 173.290 0.000 . 106 519 11 SER CA C 57.858 0.058 . 107 519 11 SER CB C 65.713 0.125 . 108 519 11 SER N N 120.017 0.069 . 109 520 12 ASN H H 8.607 0.006 . 110 520 12 ASN HA H 3.927 0.004 . 111 520 12 ASN HB2 H 3.010 0.007 . 112 520 12 ASN HB3 H 2.652 0.008 . 113 520 12 ASN HD21 H 7.526 0.001 . 114 520 12 ASN HD22 H 6.799 0.002 . 115 520 12 ASN C C 175.182 0.000 . 116 520 12 ASN CA C 54.380 0.039 . 117 520 12 ASN CB C 37.235 0.037 . 118 520 12 ASN N N 115.305 0.046 . 119 520 12 ASN ND2 N 113.076 0.053 . 120 521 13 LEU H H 9.558 0.007 . 121 521 13 LEU HA H 4.342 0.007 . 122 521 13 LEU HB2 H 1.691 0.002 . 123 521 13 LEU HB3 H 1.485 0.003 . 124 521 13 LEU HG H 1.609 0.006 . 125 521 13 LEU HD1 H 0.678 0.009 . 126 521 13 LEU HD2 H 0.848 0.004 . 127 521 13 LEU C C 176.951 0.000 . 128 521 13 LEU CA C 56.999 0.058 . 129 521 13 LEU CB C 42.045 0.031 . 130 521 13 LEU CG C 27.257 0.049 . 131 521 13 LEU CD1 C 26.552 0.022 . 132 521 13 LEU CD2 C 23.772 0.022 . 133 521 13 LEU N N 122.314 0.049 . 134 522 14 THR H H 8.064 0.006 . 135 522 14 THR HA H 4.472 0.007 . 136 522 14 THR HB H 3.941 0.004 . 137 522 14 THR HG2 H 1.096 0.004 . 138 522 14 THR C C 172.445 0.000 . 139 522 14 THR CA C 59.328 0.116 . 140 522 14 THR CB C 72.103 0.083 . 141 522 14 THR CG2 C 19.837 0.006 . 142 522 14 THR N N 116.831 0.046 . 143 523 15 GLY H H 6.932 0.006 . 144 523 15 GLY HA2 H 4.033 0.007 . 145 523 15 GLY HA3 H 3.094 0.013 . 146 523 15 GLY C C 170.957 0.000 . 147 523 15 GLY CA C 45.006 0.016 . 148 523 15 GLY N N 111.731 0.059 . 149 524 16 ASN H H 8.361 0.004 . 150 524 16 ASN HA H 5.013 0.008 . 151 524 16 ASN HB2 H 2.816 0.003 . 152 524 16 ASN HB3 H 2.684 0.005 . 153 524 16 ASN C C 177.934 0.000 . 154 524 16 ASN CA C 51.372 0.054 . 155 524 16 ASN CB C 39.804 0.020 . 156 524 16 ASN N N 116.698 0.058 . 157 525 17 LYS H H 8.861 0.003 . 158 525 17 LYS HA H 3.550 0.006 . 159 525 17 LYS HB2 H 1.692 0.004 . 160 525 17 LYS HB3 H 1.584 0.005 . 161 525 17 LYS HG2 H 1.229 0.007 . 162 525 17 LYS HG3 H 1.118 0.005 . 163 525 17 LYS HD2 H 1.603 0.006 . 164 525 17 LYS HD3 H 1.603 0.006 . 165 525 17 LYS HE2 H 2.849 0.005 . 166 525 17 LYS HE3 H 2.849 0.005 . 167 525 17 LYS C C 176.745 0.000 . 168 525 17 LYS CA C 58.748 0.048 . 169 525 17 LYS CB C 31.984 0.027 . 170 525 17 LYS CG C 24.364 0.043 . 171 525 17 LYS CD C 29.682 0.041 . 172 525 17 LYS CE C 41.796 0.025 . 173 525 17 LYS N N 124.913 0.065 . 174 526 18 GLY H H 10.136 0.012 . 175 526 18 GLY HA2 H 4.474 0.005 . 176 526 18 GLY HA3 H 3.534 0.005 . 177 526 18 GLY C C 175.141 0.000 . 178 526 18 GLY CA C 45.452 0.031 . 179 526 18 GLY N N 117.930 0.047 . 180 527 19 SER H H 8.081 0.003 . 181 527 19 SER HA H 4.212 0.007 . 182 527 19 SER HB2 H 4.100 0.002 . 183 527 19 SER HB3 H 4.000 0.005 . 184 527 19 SER C C 173.353 0.000 . 185 527 19 SER CA C 59.222 0.072 . 186 527 19 SER CB C 65.186 0.113 . 187 527 19 SER N N 117.503 0.044 . 188 528 20 GLU H H 8.466 0.004 . 189 528 20 GLU HA H 4.863 0.008 . 190 528 20 GLU HB2 H 1.838 0.006 . 191 528 20 GLU HB3 H 1.487 0.006 . 192 528 20 GLU HG2 H 2.252 0.003 . 193 528 20 GLU HG3 H 2.196 0.003 . 194 528 20 GLU C C 175.067 0.000 . 195 528 20 GLU CA C 55.684 0.034 . 196 528 20 GLU CB C 33.087 0.056 . 197 528 20 GLU CG C 37.058 0.032 . 198 528 20 GLU N N 119.637 0.052 . 199 529 21 VAL H H 7.754 0.007 . 200 529 21 VAL HA H 4.581 0.008 . 201 529 21 VAL HB H 2.034 0.006 . 202 529 21 VAL HG1 H 1.033 0.005 . 203 529 21 VAL HG2 H 1.034 0.006 . 204 529 21 VAL C C 173.883 0.000 . 205 529 21 VAL CA C 60.326 0.038 . 206 529 21 VAL CB C 34.994 0.111 . 207 529 21 VAL CG1 C 21.196 0.018 . 208 529 21 VAL CG2 C 20.232 0.074 . 209 529 21 VAL N N 119.777 0.055 . 210 530 22 PHE H H 8.417 0.004 . 211 530 22 PHE HA H 5.793 0.005 . 212 530 22 PHE HB2 H 3.572 0.005 . 213 530 22 PHE HB3 H 2.648 0.006 . 214 530 22 PHE HD1 H 7.332 0.006 . 215 530 22 PHE HD2 H 7.332 0.006 . 216 530 22 PHE C C 175.982 0.000 . 217 530 22 PHE CA C 57.912 0.054 . 218 530 22 PHE CB C 42.338 0.074 . 219 530 22 PHE N N 121.244 0.055 . 220 531 23 TYR H H 9.750 0.007 . 221 531 23 TYR HA H 5.414 0.007 . 222 531 23 TYR HB2 H 3.035 0.008 . 223 531 23 TYR HB3 H 2.582 0.011 . 224 531 23 TYR HD1 H 6.705 0.004 . 225 531 23 TYR C C 176.572 0.000 . 226 531 23 TYR CA C 56.927 0.121 . 227 531 23 TYR CB C 44.428 0.091 . 228 531 23 TYR N N 120.717 0.044 . 229 532 24 THR H H 8.735 0.005 . 230 532 24 THR HA H 5.649 0.004 . 231 532 24 THR HB H 3.809 0.005 . 232 532 24 THR HG2 H 0.699 0.007 . 233 532 24 THR C C 173.680 0.000 . 234 532 24 THR CA C 60.052 0.131 . 235 532 24 THR CB C 73.365 0.010 . 236 532 24 THR CG2 C 22.067 0.012 . 237 532 24 THR N N 111.772 0.058 . 238 533 25 PHE H H 8.767 0.006 . 239 533 25 PHE HA H 5.148 0.006 . 240 533 25 PHE HB2 H 3.382 0.006 . 241 533 25 PHE HB3 H 3.259 0.005 . 242 533 25 PHE HD1 H 6.704 0.003 . 243 533 25 PHE HD2 H 6.704 0.003 . 244 533 25 PHE C C 172.533 0.000 . 245 533 25 PHE CA C 57.739 0.087 . 246 533 25 PHE CB C 43.338 0.075 . 247 533 25 PHE N N 112.405 0.101 . 248 534 26 THR H H 8.136 0.006 . 249 534 26 THR HA H 4.732 0.005 . 250 534 26 THR HB H 4.365 0.009 . 251 534 26 THR HG2 H 1.193 0.004 . 252 534 26 THR C C 173.152 0.000 . 253 534 26 THR CA C 59.514 0.103 . 254 534 26 THR CB C 72.910 0.067 . 255 534 26 THR CG2 C 22.148 0.002 . 256 534 26 THR N N 109.173 0.048 . 257 535 27 VAL H H 9.309 0.006 . 258 535 27 VAL HA H 4.623 0.006 . 259 535 27 VAL HB H 1.642 0.008 . 260 535 27 VAL HG1 H 0.045 0.004 . 261 535 27 VAL HG2 H 0.450 0.005 . 262 535 27 VAL C C 175.678 0.000 . 263 535 27 VAL CA C 59.754 0.059 . 264 535 27 VAL CB C 35.767 0.014 . 265 535 27 VAL CG1 C 20.686 0.009 . 266 535 27 VAL CG2 C 19.596 0.006 . 267 535 27 VAL N N 111.566 0.077 . 268 536 28 ASP H H 7.877 0.009 . 269 536 28 ASP HA H 4.641 0.006 . 270 536 28 ASP HB2 H 2.875 0.010 . 271 536 28 ASP HB3 H 2.657 0.009 . 272 536 28 ASP C C 175.436 0.000 . 273 536 28 ASP CA C 53.295 0.083 . 274 536 28 ASP CB C 40.867 0.104 . 275 536 28 ASP N N 117.022 0.053 . 276 537 29 ARG H H 7.465 0.007 . 277 537 29 ARG HA H 4.464 0.006 . 278 537 29 ARG HB2 H 1.912 0.008 . 279 537 29 ARG HB3 H 1.721 0.004 . 280 537 29 ARG HG2 H 1.577 0.004 . 281 537 29 ARG HG3 H 1.374 0.006 . 282 537 29 ARG HD2 H 3.231 0.003 . 283 537 29 ARG HD3 H 3.116 0.002 . 284 537 29 ARG C C 173.080 0.000 . 285 537 29 ARG CA C 53.610 0.024 . 286 537 29 ARG CB C 31.895 0.078 . 287 537 29 ARG CG C 25.488 0.036 . 288 537 29 ARG CD C 43.301 0.002 . 289 537 29 ARG N N 115.495 0.081 . 290 538 30 ASN H H 8.356 0.018 . 291 538 30 ASN HA H 4.949 0.004 . 292 538 30 ASN HB2 H 2.667 0.004 . 293 538 30 ASN HB3 H 2.624 0.004 . 294 538 30 ASN HD21 H 7.013 0.002 . 295 538 30 ASN HD22 H 6.809 0.000 . 296 538 30 ASN C C 175.473 0.000 . 297 538 30 ASN CA C 54.674 0.045 . 298 538 30 ASN CB C 37.986 0.052 . 299 538 30 ASN N N 117.722 0.045 . 300 538 30 ASN ND2 N 111.955 0.041 . 301 539 31 ALA H H 8.265 0.008 . 302 539 31 ALA HA H 4.612 0.005 . 303 539 31 ALA HB H 1.264 0.003 . 304 539 31 ALA C C 175.924 0.000 . 305 539 31 ALA CA C 51.849 0.072 . 306 539 31 ALA CB C 22.909 0.137 . 307 539 31 ALA N N 126.531 0.120 . 308 540 32 THR H H 8.565 0.008 . 309 540 32 THR HA H 4.708 0.006 . 310 540 32 THR HB H 3.966 0.010 . 311 540 32 THR HG2 H 0.975 0.004 . 312 540 32 THR C C 173.217 0.000 . 313 540 32 THR CA C 62.729 0.049 . 314 540 32 THR CB C 68.616 0.021 . 315 540 32 THR CG2 C 21.731 0.004 . 316 540 32 THR N N 118.190 0.103 . 317 541 33 ALA H H 9.100 0.012 . 318 541 33 ALA HA H 4.915 0.005 . 319 541 33 ALA HB H 0.847 0.010 . 320 541 33 ALA C C 175.117 0.000 . 321 541 33 ALA CA C 49.972 0.064 . 322 541 33 ALA CB C 20.978 0.099 . 323 541 33 ALA N N 131.345 0.094 . 324 542 34 VAL H H 8.660 0.014 . 325 542 34 VAL HA H 4.855 0.005 . 326 542 34 VAL HB H 1.856 0.008 . 327 542 34 VAL HG1 H 0.797 0.004 . 328 542 34 VAL HG2 H 0.683 0.002 . 329 542 34 VAL C C 176.293 0.000 . 330 542 34 VAL CA C 61.114 0.078 . 331 542 34 VAL CB C 33.759 0.018 . 332 542 34 VAL CG1 C 21.070 0.023 . 333 542 34 VAL N N 121.390 0.120 . 334 543 35 VAL H H 8.924 0.007 . 335 543 35 VAL HA H 4.990 0.005 . 336 543 35 VAL HB H 1.566 0.010 . 337 543 35 VAL HG1 H 0.624 0.006 . 338 543 35 VAL HG2 H 0.745 0.003 . 339 543 35 VAL C C 173.736 0.000 . 340 543 35 VAL CA C 59.332 0.098 . 341 543 35 VAL CB C 33.831 0.111 . 342 543 35 VAL CG1 C 22.797 0.032 . 343 543 35 VAL CG2 C 22.047 0.013 . 344 543 35 VAL N N 129.290 0.050 . 345 544 36 SER H H 9.168 0.004 . 346 544 36 SER HA H 5.372 0.008 . 347 544 36 SER HB2 H 3.726 0.007 . 348 544 36 SER HB3 H 3.547 0.006 . 349 544 36 SER C C 173.740 0.000 . 350 544 36 SER CA C 56.103 0.057 . 351 544 36 SER CB C 67.331 0.078 . 352 544 36 SER N N 119.476 0.051 . 353 545 37 ILE H H 8.887 0.006 . 354 545 37 ILE HA H 5.642 0.006 . 355 545 37 ILE HB H 1.632 0.005 . 356 545 37 ILE HG12 H 1.801 0.002 . 357 545 37 ILE HG13 H 1.801 0.002 . 358 545 37 ILE HG2 H 0.632 0.005 . 359 545 37 ILE HD1 H 0.357 0.004 . 360 545 37 ILE C C 176.096 0.000 . 361 545 37 ILE CA C 59.058 0.063 . 362 545 37 ILE CB C 41.934 0.086 . 363 545 37 ILE CG1 C 26.797 0.021 . 364 545 37 ILE CG2 C 20.395 0.015 . 365 545 37 ILE CD1 C 13.938 0.007 . 366 545 37 ILE N N 113.997 0.054 . 367 546 38 SER H H 8.090 0.003 . 368 546 38 SER HA H 4.847 0.008 . 369 546 38 SER HB2 H 3.857 0.008 . 370 546 38 SER HB3 H 3.661 0.007 . 371 546 38 SER HG H 5.097 0.000 . 372 546 38 SER C C 174.599 0.000 . 373 546 38 SER CA C 57.872 0.072 . 374 546 38 SER CB C 65.932 0.023 . 375 546 38 SER N N 111.547 0.049 . 376 547 39 GLY H H 7.850 0.004 . 377 547 39 GLY HA2 H 4.292 0.008 . 378 547 39 GLY HA3 H 3.827 0.004 . 379 547 39 GLY C C 173.002 0.000 . 380 547 39 GLY CA C 44.515 0.032 . 381 547 39 GLY N N 106.021 0.056 . 382 548 40 GLY H H 7.874 0.003 . 383 548 40 GLY HA2 H 4.458 0.005 . 384 548 40 GLY HA3 H 3.743 0.005 . 385 548 40 GLY C C 175.022 0.000 . 386 548 40 GLY CA C 45.624 0.043 . 387 548 40 GLY N N 101.705 0.038 . 388 549 41 SER H H 8.846 0.012 . 389 549 41 SER HA H 4.834 0.004 . 390 549 41 SER HB2 H 3.719 0.005 . 391 549 41 SER HB3 H 3.719 0.005 . 392 549 41 SER HG H 4.972 0.001 . 393 549 41 SER C C 175.203 0.000 . 394 549 41 SER CA C 56.835 0.087 . 395 549 41 SER CB C 66.196 0.057 . 396 549 41 SER N N 114.912 0.044 . 397 550 42 GLY H H 8.757 0.003 . 398 550 42 GLY HA2 H 4.899 0.007 . 399 550 42 GLY HA3 H 3.570 0.003 . 400 550 42 GLY C C 171.699 0.000 . 401 550 42 GLY CA C 45.097 0.024 . 402 550 42 GLY N N 111.688 0.062 . 403 551 43 ASP H H 7.555 0.005 . 404 551 43 ASP HA H 4.746 0.010 . 405 551 43 ASP HB2 H 3.111 0.005 . 406 551 43 ASP HB3 H 2.219 0.010 . 407 551 43 ASP C C 172.861 0.000 . 408 551 43 ASP CA C 53.997 0.074 . 409 551 43 ASP CB C 42.986 0.045 . 410 551 43 ASP N N 121.216 0.032 . 411 552 44 ALA H H 9.162 0.005 . 412 552 44 ALA HA H 4.482 0.006 . 413 552 44 ALA HB H 0.095 0.001 . 414 552 44 ALA C C 178.085 0.000 . 415 552 44 ALA CA C 50.099 0.066 . 416 552 44 ALA CB C 18.852 0.110 . 417 552 44 ALA N N 129.132 0.107 . 418 553 45 ASP H H 9.369 0.007 . 419 553 45 ASP HA H 5.281 0.011 . 420 553 45 ASP HB2 H 3.199 0.005 . 421 553 45 ASP HB3 H 2.760 0.007 . 422 553 45 ASP C C 173.805 0.000 . 423 553 45 ASP CA C 52.924 0.096 . 424 553 45 ASP CB C 43.151 0.063 . 425 553 45 ASP N N 125.858 0.048 . 426 554 46 LEU H H 8.546 0.007 . 427 554 46 LEU HA H 4.515 0.008 . 428 554 46 LEU HB2 H 1.759 0.008 . 429 554 46 LEU HB3 H 0.973 0.012 . 430 554 46 LEU HG H 1.256 0.003 . 431 554 46 LEU HD1 H 0.561 0.008 . 432 554 46 LEU HD2 H 0.653 0.002 . 433 554 46 LEU C C 174.858 0.000 . 434 554 46 LEU CA C 54.827 0.055 . 435 554 46 LEU CB C 44.982 0.082 . 436 554 46 LEU CD1 C 27.355 0.019 . 437 554 46 LEU CD2 C 24.435 0.012 . 438 554 46 LEU N N 127.253 0.064 . 439 555 47 TYR H H 9.221 0.007 . 440 555 47 TYR HA H 5.254 0.006 . 441 555 47 TYR HB2 H 3.252 0.008 . 442 555 47 TYR HB3 H 2.554 0.006 . 443 555 47 TYR HD1 H 6.988 0.001 . 444 555 47 TYR HD2 H 6.988 0.001 . 445 555 47 TYR C C 174.921 0.000 . 446 555 47 TYR CA C 56.737 0.093 . 447 555 47 TYR CB C 42.933 0.089 . 448 555 47 TYR N N 123.266 0.053 . 449 556 48 LEU H H 9.195 0.007 . 450 556 48 LEU HA H 5.843 0.005 . 451 556 48 LEU HB2 H 1.867 0.008 . 452 556 48 LEU HB3 H 1.546 0.006 . 453 556 48 LEU HG H 1.886 0.006 . 454 556 48 LEU HD1 H 1.039 0.006 . 455 556 48 LEU HD2 H 0.974 0.005 . 456 556 48 LEU C C 176.539 0.000 . 457 556 48 LEU CA C 53.872 0.072 . 458 556 48 LEU CB C 48.500 0.095 . 459 556 48 LEU CG C 28.405 0.017 . 460 556 48 LEU CD1 C 26.514 0.071 . 461 556 48 LEU CD2 C 26.175 0.023 . 462 556 48 LEU N N 122.084 0.043 . 463 557 49 LYS H H 9.891 0.004 . 464 557 49 LYS HA H 4.691 0.007 . 465 557 49 LYS HB2 H 2.480 0.005 . 466 557 49 LYS HB3 H 1.619 0.004 . 467 557 49 LYS HG2 H 1.406 0.004 . 468 557 49 LYS HG3 H 1.327 0.004 . 469 557 49 LYS HD2 H 1.395 0.004 . 470 557 49 LYS HD3 H 1.300 0.005 . 471 557 49 LYS HE2 H 2.782 0.004 . 472 557 49 LYS HE3 H 2.719 0.005 . 473 557 49 LYS C C 173.360 0.000 . 474 557 49 LYS CA C 57.024 0.050 . 475 557 49 LYS CB C 37.879 0.035 . 476 557 49 LYS CG C 25.901 0.004 . 477 557 49 LYS CD C 29.120 0.000 . 478 557 49 LYS CE C 42.460 0.000 . 479 557 49 LYS N N 128.725 0.052 . 480 558 50 ALA H H 8.992 0.004 . 481 558 50 ALA HA H 4.323 0.013 . 482 558 50 ALA HB H 1.375 0.004 . 483 558 50 ALA C C 178.937 0.000 . 484 558 50 ALA CA C 52.612 0.056 . 485 558 50 ALA CB C 19.411 0.103 . 486 558 50 ALA N N 129.872 0.032 . 487 559 51 GLY H H 8.790 0.006 . 488 559 51 GLY HA2 H 4.252 0.008 . 489 559 51 GLY HA3 H 3.802 0.007 . 490 559 51 GLY C C 173.059 0.000 . 491 559 51 GLY CA C 47.267 0.040 . 492 559 51 GLY N N 112.515 0.052 . 493 560 52 SER H H 7.106 0.002 . 494 560 52 SER HA H 3.731 0.011 . 495 560 52 SER HB2 H 3.503 0.007 . 496 560 52 SER HB3 H 3.503 0.007 . 497 560 52 SER C C 170.761 0.000 . 498 560 52 SER CA C 56.565 0.055 . 499 560 52 SER CB C 64.590 0.031 . 500 560 52 SER N N 113.290 0.060 . 501 561 53 LYS H H 7.527 0.003 . 502 561 53 LYS HA H 3.919 0.004 . 503 561 53 LYS HB2 H 1.539 0.004 . 504 561 53 LYS HB3 H 1.315 0.007 . 505 561 53 LYS HG2 H 1.253 0.004 . 506 561 53 LYS HG3 H 1.137 0.004 . 507 561 53 LYS HD2 H 0.982 0.003 . 508 561 53 LYS HD3 H 0.844 0.004 . 509 561 53 LYS HE2 H 2.211 0.003 . 510 561 53 LYS HE3 H 2.147 0.004 . 511 561 53 LYS CA C 55.291 0.038 . 512 561 53 LYS CB C 32.207 0.047 . 513 561 53 LYS CG C 25.515 0.055 . 514 561 53 LYS CD C 29.210 0.001 . 515 561 53 LYS CE C 41.070 0.000 . 516 561 53 LYS N N 116.793 0.046 . 517 562 54 PRO HA H 4.940 0.003 . 518 562 54 PRO HB2 H 2.525 0.007 . 519 562 54 PRO HB3 H 2.078 0.003 . 520 562 54 PRO HG2 H 2.172 0.002 . 521 562 54 PRO HG3 H 2.062 0.002 . 522 562 54 PRO HD2 H 4.184 0.009 . 523 562 54 PRO HD3 H 3.719 0.003 . 524 562 54 PRO C C 175.132 0.000 . 525 562 54 PRO CA C 62.171 0.034 . 526 562 54 PRO CB C 33.519 0.070 . 527 562 54 PRO CG C 27.817 0.040 . 528 562 54 PRO CD C 51.055 0.063 . 529 563 55 THR H H 8.813 0.004 . 530 563 55 THR HA H 4.645 0.005 . 531 563 55 THR HB H 4.582 0.005 . 532 563 55 THR HG2 H 1.189 0.003 . 533 563 55 THR C C 174.713 0.000 . 534 563 55 THR CA C 58.957 0.048 . 535 563 55 THR CB C 72.775 0.135 . 536 563 55 THR CG2 C 21.275 0.008 . 537 563 55 THR N N 108.457 0.048 . 538 564 56 THR H H 8.544 0.003 . 539 564 56 THR HA H 4.148 0.007 . 540 564 56 THR HB H 4.417 0.002 . 541 564 56 THR HG2 H 1.241 0.007 . 542 564 56 THR CA C 65.197 0.103 . 543 564 56 THR CB C 68.401 0.139 . 544 564 56 THR CG2 C 22.206 0.031 . 545 564 56 THR N N 106.629 0.079 . 546 565 57 SER H H 8.004 0.008 . 547 565 57 SER HA H 4.917 0.008 . 548 565 57 SER HB2 H 3.827 0.004 . 549 565 57 SER HB3 H 3.736 0.008 . 550 565 57 SER C C 173.551 0.000 . 551 565 57 SER CA C 58.255 0.037 . 552 565 57 SER CB C 64.941 0.065 . 553 565 57 SER N N 112.693 0.057 . 554 566 58 SER H H 7.671 0.008 . 555 566 58 SER HA H 4.491 0.005 . 556 566 58 SER HB2 H 3.833 0.006 . 557 566 58 SER HB3 H 3.415 0.007 . 558 566 58 SER C C 173.910 0.000 . 559 566 58 SER CA C 56.655 0.070 . 560 566 58 SER CB C 62.899 0.055 . 561 566 58 SER N N 120.905 0.069 . 562 567 59 TRP H H 7.545 0.003 . 563 567 59 TRP HA H 4.528 0.008 . 564 567 59 TRP HB2 H 3.992 0.006 . 565 567 59 TRP HB3 H 3.384 0.006 . 566 567 59 TRP HD1 H 6.973 0.008 . 567 567 59 TRP HE1 H 10.154 0.006 . 568 567 59 TRP HE3 H 7.263 0.000 . 569 567 59 TRP HZ2 H 7.597 0.000 . 570 567 59 TRP C C 173.927 0.000 . 571 567 59 TRP CA C 55.383 0.112 . 572 567 59 TRP CB C 30.762 0.043 . 573 567 59 TRP N N 121.149 0.069 . 574 567 59 TRP NE1 N 131.107 0.039 . 575 568 60 ASP H H 9.340 0.006 . 576 568 60 ASP HA H 5.100 0.007 . 577 568 60 ASP HB2 H 3.030 0.006 . 578 568 60 ASP HB3 H 2.708 0.006 . 579 568 60 ASP C C 176.469 0.000 . 580 568 60 ASP CA C 55.578 0.081 . 581 568 60 ASP CB C 42.752 0.064 . 582 568 60 ASP N N 118.071 0.064 . 583 569 61 CYS H H 8.396 0.008 . 584 569 61 CYS HA H 4.783 0.008 . 585 569 61 CYS HB2 H 2.727 0.005 . 586 569 61 CYS HB3 H 4.033 0.004 . 587 569 61 CYS C C 171.225 0.000 . 588 569 61 CYS CA C 55.685 0.053 . 589 569 61 CYS CB C 48.542 0.096 . 590 569 61 CYS N N 119.686 0.087 . 591 570 62 ARG H H 8.778 0.003 . 592 570 62 ARG HA H 4.573 0.008 . 593 570 62 ARG HB2 H 0.324 0.008 . 594 570 62 ARG HB3 H -1.011 0.013 . 595 570 62 ARG HG2 H -0.025 0.005 . 596 570 62 ARG HG3 H -0.658 0.007 . 597 570 62 ARG HD2 H 2.158 0.013 . 598 570 62 ARG HD3 H 1.224 0.006 . 599 570 62 ARG CA C 53.597 0.087 . 600 570 62 ARG CB C 27.139 0.030 . 601 570 62 ARG CD C 43.440 0.064 . 602 570 62 ARG N N 129.511 0.058 . 603 571 63 PRO HA H 3.977 0.005 . 604 571 63 PRO HB2 H 2.380 0.006 . 605 571 63 PRO HB3 H 1.414 0.007 . 606 571 63 PRO HG2 H 1.781 0.003 . 607 571 63 PRO HG3 H 1.717 0.006 . 608 571 63 PRO HD2 H 3.662 0.011 . 609 571 63 PRO HD3 H 3.463 0.002 . 610 571 63 PRO C C 177.304 0.000 . 611 571 63 PRO CA C 65.500 0.032 . 612 571 63 PRO CB C 32.878 0.036 . 613 571 63 PRO CG C 29.340 0.000 . 614 571 63 PRO CD C 50.482 0.037 . 615 572 64 TYR H H 10.090 0.014 . 616 572 64 TYR HA H 3.304 0.010 . 617 572 64 TYR HB2 H 3.380 0.004 . 618 572 64 TYR HB3 H 2.011 0.007 . 619 572 64 TYR HD1 H 6.860 0.013 . 620 572 64 TYR HD2 H 6.860 0.013 . 621 572 64 TYR C C 173.572 0.000 . 622 572 64 TYR CA C 57.522 0.107 . 623 572 64 TYR CB C 37.864 0.027 . 624 572 64 TYR N N 122.809 0.043 . 625 573 65 ARG H H 6.430 0.007 . 626 573 65 ARG HA H 4.091 0.005 . 627 573 65 ARG HB2 H 1.619 0.004 . 628 573 65 ARG HB3 H 1.361 0.009 . 629 573 65 ARG HG2 H 1.358 0.002 . 630 573 65 ARG HG3 H 1.253 0.003 . 631 573 65 ARG HD2 H 3.147 0.002 . 632 573 65 ARG HD3 H 3.093 0.003 . 633 573 65 ARG CA C 52.956 0.084 . 634 573 65 ARG CB C 32.330 0.065 . 635 573 65 ARG CG C 27.035 0.005 . 636 573 65 ARG CD C 42.850 0.000 . 637 573 65 ARG N N 114.195 0.039 . 638 574 66 TYR HA H 4.362 0.006 . 639 574 66 TYR HB2 H 2.816 0.003 . 640 574 66 TYR HB3 H 2.816 0.003 . 641 574 66 TYR HD1 H 7.173 0.004 . 642 574 66 TYR HD2 H 7.173 0.004 . 643 574 66 TYR HE1 H 6.923 0.002 . 644 574 66 TYR HE2 H 6.923 0.002 . 645 574 66 TYR C C 177.018 0.000 . 646 574 66 TYR CA C 59.865 0.019 . 647 574 66 TYR CB C 37.215 0.029 . 648 575 67 GLY H H 8.149 0.004 . 649 575 67 GLY HA2 H 4.115 0.006 . 650 575 67 GLY HA3 H 3.701 0.009 . 651 575 67 GLY C C 174.803 0.000 . 652 575 67 GLY CA C 44.202 0.055 . 653 575 67 GLY N N 113.697 0.060 . 654 576 68 ASN H H 8.375 0.008 . 655 576 68 ASN HA H 4.727 0.005 . 656 576 68 ASN HB2 H 2.819 0.005 . 657 576 68 ASN HB3 H 2.589 0.010 . 658 576 68 ASN HD21 H 7.482 0.005 . 659 576 68 ASN HD22 H 5.659 0.002 . 660 576 68 ASN C C 172.993 0.000 . 661 576 68 ASN CA C 53.322 0.039 . 662 576 68 ASN CB C 40.326 0.051 . 663 576 68 ASN N N 118.895 0.051 . 664 576 68 ASN ND2 N 108.969 0.087 . 665 577 69 ASN H H 7.918 0.009 . 666 577 69 ASN HA H 5.256 0.006 . 667 577 69 ASN HB2 H 2.725 0.004 . 668 577 69 ASN HB3 H 2.549 0.006 . 669 577 69 ASN HD21 H 7.462 0.002 . 670 577 69 ASN HD22 H 6.871 0.001 . 671 577 69 ASN C C 174.365 0.000 . 672 577 69 ASN CA C 52.078 0.039 . 673 577 69 ASN CB C 37.520 0.089 . 674 577 69 ASN N N 116.379 0.031 . 675 577 69 ASN ND2 N 113.895 0.024 . 676 578 70 GLU H H 7.975 0.007 . 677 578 70 GLU HA H 4.565 0.008 . 678 578 70 GLU HB2 H 1.731 0.005 . 679 578 70 GLU HB3 H 1.592 0.003 . 680 578 70 GLU HG2 H 1.940 0.002 . 681 578 70 GLU HG3 H 1.834 0.005 . 682 578 70 GLU C C 174.425 0.000 . 683 578 70 GLU CA C 54.726 0.084 . 684 578 70 GLU CB C 35.172 0.073 . 685 578 70 GLU CG C 36.533 0.037 . 686 578 70 GLU N N 122.987 0.041 . 687 579 71 SER H H 8.399 0.008 . 688 579 71 SER HA H 5.101 0.004 . 689 579 71 SER HB2 H 3.507 0.003 . 690 579 71 SER HB3 H 3.452 0.004 . 691 579 71 SER C C 172.212 0.000 . 692 579 71 SER CA C 57.203 0.085 . 693 579 71 SER CB C 65.949 0.025 . 694 579 71 SER N N 113.556 0.055 . 695 580 72 CYS H H 9.023 0.006 . 696 580 72 CYS HA H 4.812 0.004 . 697 580 72 CYS HB2 H 2.573 0.007 . 698 580 72 CYS HB3 H 2.861 0.007 . 699 580 72 CYS C C 172.383 0.000 . 700 580 72 CYS CA C 54.896 0.104 . 701 580 72 CYS CB C 48.547 0.108 . 702 580 72 CYS N N 119.683 0.044 . 703 581 73 SER H H 8.692 0.009 . 704 581 73 SER HA H 5.488 0.009 . 705 581 73 SER HB2 H 3.584 0.005 . 706 581 73 SER HB3 H 3.584 0.005 . 707 581 73 SER C C 174.748 0.000 . 708 581 73 SER CA C 56.549 0.088 . 709 581 73 SER CB C 64.254 0.046 . 710 581 73 SER N N 117.850 0.061 . 711 582 74 VAL H H 9.267 0.002 . 712 582 74 VAL HA H 4.522 0.008 . 713 582 74 VAL HB H 1.927 0.006 . 714 582 74 VAL HG1 H 0.790 0.004 . 715 582 74 VAL HG2 H 0.695 0.006 . 716 582 74 VAL C C 174.024 0.000 . 717 582 74 VAL CA C 59.581 0.055 . 718 582 74 VAL CB C 35.836 0.032 . 719 582 74 VAL CG1 C 21.108 0.010 . 720 582 74 VAL CG2 C 20.561 0.070 . 721 582 74 VAL N N 123.693 0.027 . 722 583 75 SER H H 8.662 0.003 . 723 583 75 SER HA H 4.528 0.013 . 724 583 75 SER HB2 H 3.880 0.007 . 725 583 75 SER HB3 H 3.764 0.002 . 726 583 75 SER C C 172.820 0.000 . 727 583 75 SER CA C 57.825 0.030 . 728 583 75 SER CB C 61.711 0.034 . 729 583 75 SER N N 122.624 0.084 . 730 584 76 ALA H H 8.641 0.006 . 731 584 76 ALA HA H 4.684 0.007 . 732 584 76 ALA HB H 0.984 0.006 . 733 584 76 ALA C C 175.473 0.000 . 734 584 76 ALA CA C 51.014 0.060 . 735 584 76 ALA CB C 22.549 0.108 . 736 584 76 ALA N N 132.361 0.054 . 737 585 77 ALA H H 8.396 0.013 . 738 585 77 ALA HA H 4.934 0.005 . 739 585 77 ALA HB H 1.275 0.003 . 740 585 77 ALA CA C 49.090 0.035 . 741 585 77 ALA CB C 21.306 0.017 . 742 585 77 ALA N N 123.882 0.093 . 743 586 78 PRO HA H 4.662 0.006 . 744 586 78 PRO HB2 H 2.250 0.008 . 745 586 78 PRO HB3 H 1.818 0.008 . 746 586 78 PRO HG2 H 1.960 0.005 . 747 586 78 PRO HG3 H 1.448 0.005 . 748 586 78 PRO HD2 H 3.518 0.007 . 749 586 78 PRO HD3 H 3.202 0.008 . 750 586 78 PRO C C 177.674 0.000 . 751 586 78 PRO CA C 63.026 0.080 . 752 586 78 PRO CB C 32.223 0.066 . 753 586 78 PRO CG C 27.409 0.034 . 754 586 78 PRO CD C 51.239 0.008 . 755 587 79 GLY H H 9.030 0.008 . 756 587 79 GLY HA2 H 4.320 0.009 . 757 587 79 GLY HA3 H 3.620 0.007 . 758 587 79 GLY C C 174.058 0.000 . 759 587 79 GLY CA C 45.383 0.031 . 760 587 79 GLY N N 112.547 0.061 . 761 588 80 THR H H 7.099 0.007 . 762 588 80 THR HA H 4.271 0.008 . 763 588 80 THR HB H 3.813 0.005 . 764 588 80 THR HG2 H 0.349 0.003 . 765 588 80 THR C C 172.547 0.000 . 766 588 80 THR CA C 61.934 0.028 . 767 588 80 THR CB C 71.420 0.074 . 768 588 80 THR CG2 C 20.603 0.022 . 769 588 80 THR N N 116.815 0.047 . 770 589 81 THR H H 8.817 0.005 . 771 589 81 THR HA H 4.133 0.004 . 772 589 81 THR HB H 3.836 0.005 . 773 589 81 THR HG2 H 0.633 0.005 . 774 589 81 THR C C 171.972 0.000 . 775 589 81 THR CA C 63.012 0.086 . 776 589 81 THR CB C 68.560 0.086 . 777 589 81 THR CG2 C 21.537 0.045 . 778 589 81 THR N N 123.986 0.031 . 779 590 82 TYR H H 8.508 0.003 . 780 590 82 TYR HA H 4.139 0.006 . 781 590 82 TYR HB2 H 1.809 0.008 . 782 590 82 TYR HB3 H 0.748 0.008 . 783 590 82 TYR HD1 H 6.756 0.004 . 784 590 82 TYR HD2 H 6.756 0.004 . 785 590 82 TYR HE1 H 6.520 0.003 . 786 590 82 TYR HE2 H 6.520 0.003 . 787 590 82 TYR C C 173.605 0.000 . 788 590 82 TYR CA C 58.683 0.052 . 789 590 82 TYR CB C 39.375 0.098 . 790 590 82 TYR N N 127.953 0.036 . 791 591 83 HIS H H 8.817 0.007 . 792 591 83 HIS HA H 5.015 0.007 . 793 591 83 HIS HB2 H 3.572 0.009 . 794 591 83 HIS HB3 H 3.008 0.011 . 795 591 83 HIS C C 174.201 0.000 . 796 591 83 HIS CA C 56.278 0.051 . 797 591 83 HIS CB C 36.290 0.051 . 798 591 83 HIS N N 120.519 0.088 . 799 592 84 VAL H H 9.288 0.007 . 800 592 84 VAL HA H 5.130 0.007 . 801 592 84 VAL HB H 2.028 0.009 . 802 592 84 VAL HG1 H 1.093 0.004 . 803 592 84 VAL HG2 H 0.903 0.005 . 804 592 84 VAL C C 174.256 0.000 . 805 592 84 VAL CA C 60.180 0.057 . 806 592 84 VAL CB C 36.067 0.072 . 807 592 84 VAL CG1 C 22.372 0.035 . 808 592 84 VAL CG2 C 21.646 0.049 . 809 592 84 VAL N N 123.721 0.037 . 810 593 85 MET H H 9.421 0.003 . 811 593 85 MET HA H 5.496 0.006 . 812 593 85 MET HB2 H 1.764 0.008 . 813 593 85 MET HB3 H 1.764 0.008 . 814 593 85 MET HG2 H 1.582 0.006 . 815 593 85 MET HG3 H 1.445 0.007 . 816 593 85 MET HE H 2.043 0.006 . 817 593 85 MET C C 174.461 0.000 . 818 593 85 MET CA C 53.292 0.068 . 819 593 85 MET CB C 38.622 0.023 . 820 593 85 MET CG C 30.860 0.033 . 821 593 85 MET CE C 16.949 0.001 . 822 593 85 MET N N 127.210 0.037 . 823 594 86 ILE H H 8.537 0.005 . 824 594 86 ILE HA H 4.800 0.006 . 825 594 86 ILE HB H 1.731 0.003 . 826 594 86 ILE HG12 H 1.250 0.003 . 827 594 86 ILE HG13 H 0.897 0.006 . 828 594 86 ILE HG2 H 0.337 0.005 . 829 594 86 ILE HD1 H 0.611 0.006 . 830 594 86 ILE C C 175.623 0.000 . 831 594 86 ILE CA C 59.556 0.094 . 832 594 86 ILE CB C 37.902 0.023 . 833 594 86 ILE CG1 C 27.315 0.037 . 834 594 86 ILE CG2 C 19.136 0.016 . 835 594 86 ILE CD1 C 13.869 0.014 . 836 594 86 ILE N N 123.924 0.049 . 837 595 87 LYS H H 9.691 0.009 . 838 595 87 LYS HA H 5.605 0.009 . 839 595 87 LYS HB2 H 2.361 0.005 . 840 595 87 LYS HB3 H 1.477 0.005 . 841 595 87 LYS HG2 H 1.466 0.006 . 842 595 87 LYS HG3 H 1.198 0.003 . 843 595 87 LYS HD2 H 1.776 0.006 . 844 595 87 LYS HD3 H 1.516 0.007 . 845 595 87 LYS HE2 H 2.875 0.004 . 846 595 87 LYS HE3 H 2.875 0.004 . 847 595 87 LYS C C 177.237 0.000 . 848 595 87 LYS CA C 52.354 0.050 . 849 595 87 LYS CB C 38.095 0.059 . 850 595 87 LYS CG C 25.058 0.011 . 851 595 87 LYS CD C 29.676 0.039 . 852 595 87 LYS CE C 42.760 0.015 . 853 595 87 LYS N N 132.656 0.050 . 854 596 88 GLY H H 9.233 0.008 . 855 596 88 GLY HA2 H 4.698 0.005 . 856 596 88 GLY HA3 H 3.632 0.007 . 857 596 88 GLY C C 174.578 0.000 . 858 596 88 GLY CA C 47.317 0.014 . 859 596 88 GLY N N 112.589 0.062 . 860 597 89 TYR H H 8.480 0.019 . 861 597 89 TYR HA H 3.997 0.007 . 862 597 89 TYR HB2 H 2.799 0.005 . 863 597 89 TYR HB3 H 2.754 0.006 . 864 597 89 TYR HD1 H 6.873 0.000 . 865 597 89 TYR HD2 H 6.873 0.000 . 866 597 89 TYR HE1 H 6.688 0.004 . 867 597 89 TYR HE2 H 6.688 0.004 . 868 597 89 TYR C C 177.975 0.000 . 869 597 89 TYR CA C 62.853 0.057 . 870 597 89 TYR CB C 36.946 0.021 . 871 597 89 TYR N N 136.992 0.056 . 872 598 90 SER H H 8.594 0.003 . 873 598 90 SER HA H 4.221 0.006 . 874 598 90 SER HB2 H 4.027 0.005 . 875 598 90 SER HB3 H 3.877 0.008 . 876 598 90 SER C C 174.201 0.000 . 877 598 90 SER CA C 55.899 0.039 . 878 598 90 SER CB C 65.969 0.027 . 879 598 90 SER N N 113.347 0.060 . 880 599 91 ASN H H 8.203 0.014 . 881 599 91 ASN HA H 4.757 0.004 . 882 599 91 ASN HB2 H 2.920 0.003 . 883 599 91 ASN HB3 H 2.761 0.004 . 884 599 91 ASN HD21 H 7.441 0.003 . 885 599 91 ASN HD22 H 6.845 0.003 . 886 599 91 ASN C C 175.619 0.000 . 887 599 91 ASN CA C 54.434 0.050 . 888 599 91 ASN CB C 38.275 0.063 . 889 599 91 ASN N N 115.666 0.058 . 890 599 91 ASN ND2 N 111.691 0.018 . 891 600 92 TYR H H 8.711 0.004 . 892 600 92 TYR HA H 5.420 0.008 . 893 600 92 TYR HB2 H 2.947 0.007 . 894 600 92 TYR HB3 H 2.780 0.005 . 895 600 92 TYR HE1 H 6.686 0.000 . 896 600 92 TYR HE2 H 6.686 0.000 . 897 600 92 TYR C C 174.869 0.000 . 898 600 92 TYR CA C 57.171 0.138 . 899 600 92 TYR CB C 41.523 0.054 . 900 600 92 TYR N N 116.961 0.124 . 901 601 93 SER H H 8.433 0.003 . 902 601 93 SER HA H 4.975 0.007 . 903 601 93 SER HB2 H 3.711 0.004 . 904 601 93 SER HB3 H 3.666 0.004 . 905 601 93 SER C C 173.757 0.000 . 906 601 93 SER CA C 57.554 0.048 . 907 601 93 SER CB C 65.131 0.036 . 908 601 93 SER N N 114.378 0.040 . 909 602 94 GLY H H 7.982 0.002 . 910 602 94 GLY HA2 H 4.044 0.006 . 911 602 94 GLY HA3 H 3.887 0.004 . 912 602 94 GLY C C 174.680 0.000 . 913 602 94 GLY CA C 47.104 0.034 . 914 602 94 GLY N N 109.923 0.045 . 915 603 95 VAL H H 8.335 0.004 . 916 603 95 VAL HA H 3.898 0.005 . 917 603 95 VAL HB H 1.899 0.004 . 918 603 95 VAL HG1 H 0.875 0.004 . 919 603 95 VAL HG2 H 0.654 0.006 . 920 603 95 VAL C C 175.199 0.000 . 921 603 95 VAL CA C 63.310 0.058 . 922 603 95 VAL CB C 33.411 0.091 . 923 603 95 VAL CG1 C 24.996 0.029 . 924 603 95 VAL CG2 C 22.080 0.047 . 925 603 95 VAL N N 123.683 0.035 . 926 604 96 THR H H 8.721 0.008 . 927 604 96 THR HA H 5.251 0.006 . 928 604 96 THR HB H 3.798 0.006 . 929 604 96 THR HG2 H 0.915 0.004 . 930 604 96 THR C C 173.179 0.000 . 931 604 96 THR CA C 61.752 0.093 . 932 604 96 THR CB C 70.357 0.068 . 933 604 96 THR CG2 C 21.851 0.027 . 934 604 96 THR N N 121.688 0.038 . 935 605 97 LEU H H 9.098 0.003 . 936 605 97 LEU HA H 5.294 0.007 . 937 605 97 LEU HB2 H 1.510 0.006 . 938 605 97 LEU HB3 H 0.914 0.004 . 939 605 97 LEU HG H 1.027 0.004 . 940 605 97 LEU HD1 H -0.101 0.004 . 941 605 97 LEU HD2 H 0.483 0.003 . 942 605 97 LEU C C 173.887 0.000 . 943 605 97 LEU CA C 53.097 0.077 . 944 605 97 LEU CB C 46.071 0.117 . 945 605 97 LEU CG C 27.330 0.043 . 946 605 97 LEU CD1 C 26.826 0.041 . 947 605 97 LEU CD2 C 23.044 0.015 . 948 605 97 LEU N N 132.260 0.075 . 949 606 98 LYS H H 8.956 0.004 . 950 606 98 LYS HA H 4.421 0.009 . 951 606 98 LYS HB2 H 1.532 0.008 . 952 606 98 LYS HB3 H 1.341 0.005 . 953 606 98 LYS HG2 H 1.139 0.005 . 954 606 98 LYS HG3 H 1.082 0.004 . 955 606 98 LYS HD2 H 1.431 0.004 . 956 606 98 LYS HD3 H 1.367 0.005 . 957 606 98 LYS HE2 H 2.639 0.004 . 958 606 98 LYS HE3 H 2.609 0.003 . 959 606 98 LYS C C 172.082 0.000 . 960 606 98 LYS CA C 55.849 0.039 . 961 606 98 LYS CB C 37.549 0.058 . 962 606 98 LYS CG C 25.229 0.005 . 963 606 98 LYS CD C 29.651 0.001 . 964 606 98 LYS CE C 41.681 0.016 . 965 606 98 LYS N N 124.548 0.047 . 966 607 99 LEU H H 8.796 0.003 . 967 607 99 LEU HA H 4.821 0.008 . 968 607 99 LEU HB2 H 1.431 0.005 . 969 607 99 LEU HB3 H 0.700 0.005 . 970 607 99 LEU HG H 1.143 0.008 . 971 607 99 LEU HD1 H 0.353 0.005 . 972 607 99 LEU HD2 H -0.259 0.004 . 973 607 99 LEU C C 174.817 0.000 . 974 607 99 LEU CA C 52.980 0.039 . 975 607 99 LEU CB C 45.239 0.023 . 976 607 99 LEU CG C 27.728 0.027 . 977 607 99 LEU CD1 C 26.997 0.014 . 978 607 99 LEU CD2 C 22.451 0.024 . 979 607 99 LEU N N 126.439 0.064 . 980 608 100 GLN H H 8.749 0.006 . 981 608 100 GLN HA H 5.066 0.005 . 982 608 100 GLN HB2 H 1.896 0.004 . 983 608 100 GLN HB3 H 1.767 0.006 . 984 608 100 GLN HG2 H 2.249 0.003 . 985 608 100 GLN HG3 H 2.140 0.002 . 986 608 100 GLN C C 174.330 0.000 . 987 608 100 GLN CA C 55.117 0.046 . 988 608 100 GLN CB C 33.511 0.040 . 989 608 100 GLN CG C 34.592 0.006 . 990 608 100 GLN N N 124.903 0.036 . 991 609 101 TYR H H 8.778 0.004 . 992 609 101 TYR HA H 4.637 0.007 . 993 609 101 TYR HB2 H 2.874 0.003 . 994 609 101 TYR HB3 H 2.618 0.005 . 995 609 101 TYR HE1 H 6.567 0.006 . 996 609 101 TYR HE2 H 6.567 0.006 . 997 609 101 TYR CA C 59.018 0.069 . 998 609 101 TYR CB C 40.713 0.069 . 999 609 101 TYR N N 129.402 0.069 . stop_ save_