data_18091 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the yeast Sti1 DP2 domain ; _BMRB_accession_number 18091 _BMRB_flat_file_name bmr18091.str _Entry_type original _Submission_date 2011-11-17 _Accession_date 2011-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmid Andreas B. . 2 Lagleder Stephan . . 3 Graewert Melissa A. . 4 Roehl Alina . . 5 Hagn Franz . . 6 Wandinger Sebastian K. . 7 Cox Marc B. . 8 Demmer Oliver . . 9 Richter Klaus . . 10 Groll Michael . . 11 Kessler Horst . . 12 Buchner Johannes . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 434 "13C chemical shifts" 307 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2012-01-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18090 'yeast Sti1 DP2 domain' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The architecture of functional modules in the Hsp90 co-chaperone Sti1/Hop.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22227520 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmid Andreas B. . 2 Lagleder Stephan . . 3 Grawert 'Melissa Ann' . . 4 Rohl Alina . . 5 Hagn Franz . . 6 Wandinger Sebastian K. . 7 Cox Marc B. . 8 Demmer Oliver . . 9 Richter Klaus . . 10 Groll Michael . . 11 Kessler Horst . . 12 Buchner Johannes . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 31 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1506 _Page_last 1517 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DP2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DP2 $DP2 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_DP2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DP2 _Molecular_mass 7926.069 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; QPGTSNETPEETYQRAMKDP EVAAIMQDPVMQSILQQAQQ NPAALQEHMKNPEVFKKIQT LIAAGIIRTGR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 519 GLN 2 520 PRO 3 521 GLY 4 522 THR 5 523 SER 6 524 ASN 7 525 GLU 8 526 THR 9 527 PRO 10 528 GLU 11 529 GLU 12 530 THR 13 531 TYR 14 532 GLN 15 533 ARG 16 534 ALA 17 535 MET 18 536 LYS 19 537 ASP 20 538 PRO 21 539 GLU 22 540 VAL 23 541 ALA 24 542 ALA 25 543 ILE 26 544 MET 27 545 GLN 28 546 ASP 29 547 PRO 30 548 VAL 31 549 MET 32 550 GLN 33 551 SER 34 552 ILE 35 553 LEU 36 554 GLN 37 555 GLN 38 556 ALA 39 557 GLN 40 558 GLN 41 559 ASN 42 560 PRO 43 561 ALA 44 562 ALA 45 563 LEU 46 564 GLN 47 565 GLU 48 566 HIS 49 567 MET 50 568 LYS 51 569 ASN 52 570 PRO 53 571 GLU 54 572 VAL 55 573 PHE 56 574 LYS 57 575 LYS 58 576 ILE 59 577 GLN 60 578 THR 61 579 LEU 62 580 ILE 63 581 ALA 64 582 ALA 65 583 GLY 66 584 ILE 67 585 ILE 68 586 ARG 69 587 THR 70 588 GLY 71 589 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LLW "Solution Structure Of The Yeast Sti1 Dp2 Domain" 100.00 71 100.00 100.00 1.22e-42 DBJ GAA26351 "K7_Sti1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 589 100.00 100.00 3.44e-40 EMBL CAA60743 "STI1 heat shock protein [Saccharomyces cerevisiae]" 100.00 589 100.00 100.00 3.44e-40 EMBL CAA99217 "STI1 [Saccharomyces cerevisiae]" 100.00 589 100.00 100.00 3.44e-40 GB AAA35121 "heat shock protein STI1 [Saccharomyces cerevisiae]" 100.00 589 100.00 100.00 3.44e-40 GB AHY77333 "Sti1p [Saccharomyces cerevisiae YJM993]" 100.00 589 100.00 100.00 3.21e-40 GB AJP41564 "Sti1p [Saccharomyces cerevisiae YJM1078]" 100.00 589 100.00 100.00 3.21e-40 GB AJT70985 "Sti1p [Saccharomyces cerevisiae YJM189]" 100.00 589 100.00 100.00 3.21e-40 GB AJT71475 "Sti1p [Saccharomyces cerevisiae YJM193]" 100.00 589 100.00 100.00 3.21e-40 REF NP_014670 "Hsp90 cochaperone STI1 [Saccharomyces cerevisiae S288c]" 100.00 589 100.00 100.00 3.44e-40 SP P15705 "RecName: Full=Heat shock protein STI1" 100.00 589 100.00 100.00 3.44e-40 TPG DAA10809 "TPA: Hsp90 cochaperone STI1 [Saccharomyces cerevisiae S288c]" 100.00 589 100.00 100.00 3.44e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DP2 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae STI1 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 $DP2 'recombinant technology' . Escherichia coli 'BL21 (DE3)' PET28A 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 $DP2 0.5-3 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.2 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DP2 1 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.2 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DP2 0.5 mM '[U-99% 15N]' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.2 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _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_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CCH_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH NOESY' _Sample_label $sample_1 save_ save_3D_CNH_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH NOESY' _Sample_label $sample_1 save_ save_3D_NNH_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH NOESY' _Sample_label $sample_3 save_ save_2D_HBCBCGCDHD_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_2D_1H-15N_HSCQ-IPAP_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSCQ-IPAP' _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' 0.35 . M pH 7.5 . pH pressure 1 . atm temperature 293 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DP2 _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 1 519 1 GLN HA H 4.45 0.02 1 2 519 1 GLN HB2 H 1.88 0.02 1 3 519 1 GLN HB3 H 1.88 0.02 1 4 519 1 GLN HG2 H 2.20 0.02 2 5 519 1 GLN HG3 H 2.63 0.02 2 6 519 1 GLN HE21 H 6.75 0.02 1 7 519 1 GLN HE22 H 7.40 0.02 1 8 519 1 GLN H H 8.13 0.02 1 9 519 1 GLN C C 173.26 0.05 1 10 519 1 GLN CA C 53.02 0.05 1 11 519 1 GLN CB C 29.17 0.05 1 12 519 1 GLN CG C 33.38 0.05 1 13 519 1 GLN N N 123.53 0.05 1 14 519 1 GLN NE2 N 112.34 0.05 1 15 520 2 PRO HA H 4.23 0.02 1 16 520 2 PRO HB2 H 2.18 0.02 1 17 520 2 PRO HB3 H 1.82 0.02 1 18 520 2 PRO HG2 H 1.87 0.02 1 19 520 2 PRO HG3 H 1.87 0.02 1 20 520 2 PRO HD2 H 3.51 0.02 1 21 520 2 PRO HD3 H 3.51 0.02 1 22 520 2 PRO CA C 63.25 0.05 1 23 520 2 PRO CB C 31.96 0.05 1 24 520 2 PRO CG C 27.09 0.05 1 25 520 2 PRO CD C 50.56 0.05 1 26 521 3 GLY H H 8.49 0.02 1 27 521 3 GLY HA2 H 3.87 0.02 1 28 521 3 GLY HA3 H 3.87 0.02 1 29 521 3 GLY C C 174.30 0.05 1 30 521 3 GLY CA C 45.18 0.05 1 31 521 3 GLY N N 109.40 0.05 1 32 522 4 THR H H 7.86 0.02 1 33 522 4 THR HA H 4.30 0.02 1 34 522 4 THR HB H 4.16 0.02 1 35 522 4 THR HG2 H 1.05 0.02 1 36 522 4 THR C C 174.69 0.05 1 37 522 4 THR CA C 61.24 0.05 1 38 522 4 THR CB C 69.96 0.05 1 39 522 4 THR CG2 C 21.31 0.05 1 40 522 4 THR N N 112.48 0.05 1 41 523 5 SER H H 8.30 0.02 1 42 523 5 SER HA H 3.89 0.02 1 43 523 5 SER HB2 H 3.72 0.02 1 44 523 5 SER HB3 H 3.72 0.02 1 45 523 5 SER C C 173.32 0.05 1 46 523 5 SER CA C 58.46 0.05 1 47 523 5 SER CB C 63.69 0.05 1 48 523 5 SER N N 117.45 0.05 1 49 524 6 ASN HA H 4.35 0.02 1 50 524 6 ASN HD21 H 6.78 0.02 1 51 524 6 ASN HD22 H 7.48 0.02 1 52 524 6 ASN C C 174.67 0.05 1 53 524 6 ASN CA C 53.06 0.05 1 54 524 6 ASN CB C 38.71 0.05 1 55 524 6 ASN ND2 N 112.92 0.05 1 56 525 7 GLU H H 7.97 0.02 1 57 525 7 GLU HA H 4.34 0.02 1 58 525 7 GLU HB2 H 1.95 0.02 1 59 525 7 GLU HB3 H 1.95 0.02 1 60 525 7 GLU HG2 H 2.14 0.02 1 61 525 7 GLU HG3 H 2.14 0.02 1 62 525 7 GLU C C 176.90 0.05 1 63 525 7 GLU CA C 56.04 0.05 1 64 525 7 GLU CB C 31.07 0.05 1 65 525 7 GLU CG C 36.43 0.05 1 66 525 7 GLU N N 120.97 0.05 1 67 526 8 THR H H 8.63 0.02 1 68 526 8 THR HA H 4.54 0.02 1 69 526 8 THR HB H 4.51 0.02 1 70 526 8 THR HG2 H 1.21 0.02 1 71 526 8 THR C C 173.41 0.05 1 72 526 8 THR CA C 60.08 0.05 1 73 526 8 THR CB C 68.50 0.05 1 74 526 8 THR CG2 C 21.76 0.05 1 75 526 8 THR N N 116.96 0.05 1 76 527 9 PRO HA H 4.19 0.02 1 77 527 9 PRO HB2 H 1.79 0.02 1 78 527 9 PRO HB3 H 2.23 0.02 1 79 527 9 PRO HG2 H 2.05 0.02 1 80 527 9 PRO HG3 H 2.05 0.02 1 81 527 9 PRO HD2 H 3.78 0.02 2 82 527 9 PRO HD3 H 3.74 0.02 2 83 527 9 PRO CA C 65.11 0.05 1 84 527 9 PRO CB C 31.58 0.05 1 85 527 9 PRO CG C 27.97 0.05 1 86 527 9 PRO CD C 50.26 0.05 1 87 528 10 GLU H H 8.55 0.02 1 88 528 10 GLU HA H 3.98 0.02 1 89 528 10 GLU HB2 H 1.85 0.02 1 90 528 10 GLU HB3 H 1.85 0.02 1 91 528 10 GLU HG2 H 2.12 0.02 1 92 528 10 GLU HG3 H 2.12 0.02 1 93 528 10 GLU C C 178.55 0.05 1 94 528 10 GLU CA C 59.58 0.05 1 95 528 10 GLU CB C 28.99 0.05 1 96 528 10 GLU CG C 36.49 0.05 1 97 528 10 GLU N N 118.61 0.05 1 98 529 11 GLU H H 7.87 0.02 1 99 529 11 GLU HA H 3.93 0.02 1 100 529 11 GLU HB2 H 2.20 0.02 1 101 529 11 GLU HB3 H 1.87 0.02 1 102 529 11 GLU HG2 H 2.15 0.02 2 103 529 11 GLU HG3 H 2.22 0.02 2 104 529 11 GLU C C 179.47 0.05 1 105 529 11 GLU CA C 58.95 0.05 1 106 529 11 GLU CB C 29.48 0.05 1 107 529 11 GLU CG C 37.03 0.05 1 108 529 11 GLU N N 121.09 0.05 1 109 530 12 THR H H 8.39 0.02 1 110 530 12 THR HA H 3.75 0.02 1 111 530 12 THR HB H 3.98 0.02 1 112 530 12 THR HG2 H 1.07 0.02 1 113 530 12 THR C C 175.77 0.05 1 114 530 12 THR CA C 66.32 0.05 1 115 530 12 THR CB C 68.43 0.05 1 116 530 12 THR CG2 C 22.34 0.05 1 117 530 12 THR N N 118.05 0.05 1 118 531 13 TYR H H 8.05 0.02 1 119 531 13 TYR HA H 3.82 0.02 1 120 531 13 TYR HB2 H 2.97 0.02 1 121 531 13 TYR HB3 H 2.97 0.02 1 122 531 13 TYR HD1 H 6.89 0.02 1 123 531 13 TYR HD2 H 6.89 0.02 1 124 531 13 TYR HE1 H 6.64 0.02 1 125 531 13 TYR HE2 H 6.64 0.02 1 126 531 13 TYR C C 176.42 0.05 1 127 531 13 TYR CA C 61.44 0.05 1 128 531 13 TYR CB C 38.11 0.05 1 129 531 13 TYR CD1 C 132.70 0.05 1 130 531 13 TYR CD2 C 132.70 0.05 1 131 531 13 TYR CE1 C 118.01 0.05 1 132 531 13 TYR CE2 C 118.01 0.05 1 133 531 13 TYR N N 122.28 0.05 1 134 532 14 GLN H H 8.01 0.02 1 135 532 14 GLN HA H 3.69 0.02 1 136 532 14 GLN HB2 H 1.98 0.02 1 137 532 14 GLN HB3 H 1.98 0.02 1 138 532 14 GLN HG2 H 2.24 0.02 2 139 532 14 GLN HG3 H 2.38 0.02 2 140 532 14 GLN HE21 H 6.79 0.02 1 141 532 14 GLN HE22 H 7.52 0.02 1 142 532 14 GLN C C 178.80 0.05 1 143 532 14 GLN CA C 58.62 0.05 1 144 532 14 GLN CB C 28.06 0.05 1 145 532 14 GLN CG C 33.69 0.05 1 146 532 14 GLN N N 116.25 0.05 1 147 532 14 GLN NE2 N 111.92 0.05 1 148 533 15 ARG H H 7.80 0.02 1 149 533 15 ARG HA H 3.92 0.02 1 150 533 15 ARG HB2 H 1.85 0.02 1 151 533 15 ARG HB3 H 1.85 0.02 1 152 533 15 ARG HG2 H 1.58 0.02 1 153 533 15 ARG HG3 H 1.58 0.02 1 154 533 15 ARG HD2 H 3.15 0.02 1 155 533 15 ARG HD3 H 3.15 0.02 1 156 533 15 ARG C C 179.03 0.05 1 157 533 15 ARG CA C 59.14 0.05 1 158 533 15 ARG CB C 29.80 0.05 1 159 533 15 ARG CG C 27.06 0.05 1 160 533 15 ARG CD C 42.97 0.05 1 161 533 15 ARG N N 118.73 0.05 1 162 534 16 ALA H H 8.21 0.02 1 163 534 16 ALA HA H 3.96 0.02 1 164 534 16 ALA HB H 1.28 0.02 1 165 534 16 ALA C C 178.86 0.05 1 166 534 16 ALA CA C 54.67 0.05 1 167 534 16 ALA CB C 18.73 0.05 1 168 534 16 ALA N N 123.50 0.05 1 169 535 17 MET H H 7.48 0.02 1 170 535 17 MET HA H 4.02 0.02 1 171 535 17 MET HB2 H 1.77 0.02 1 172 535 17 MET HB3 H 1.77 0.02 1 173 535 17 MET HG2 H 2.06 0.02 1 174 535 17 MET HG3 H 2.06 0.02 1 175 535 17 MET HE H 1.75 0.02 1 176 535 17 MET C C 176.89 0.05 1 177 535 17 MET CA C 55.20 0.05 1 178 535 17 MET CB C 31.11 0.05 1 179 535 17 MET CG C 32.56 0.05 1 180 535 17 MET CE C 16.61 0.05 1 181 535 17 MET N N 111.91 0.05 1 182 536 18 LYS H H 7.18 0.02 1 183 536 18 LYS HA H 3.99 0.02 1 184 536 18 LYS HB2 H 1.81 0.02 1 185 536 18 LYS HB3 H 1.70 0.02 1 186 536 18 LYS HG2 H 1.53 0.02 1 187 536 18 LYS HG3 H 1.53 0.02 1 188 536 18 LYS HD2 H 1.55 0.02 1 189 536 18 LYS HD3 H 1.55 0.02 1 190 536 18 LYS HE2 H 2.85 0.02 1 191 536 18 LYS HE3 H 2.85 0.02 1 192 536 18 LYS C C 176.69 0.05 1 193 536 18 LYS CA C 56.59 0.05 1 194 536 18 LYS CB C 32.34 0.05 1 195 536 18 LYS CG C 25.06 0.05 1 196 536 18 LYS CD C 28.92 0.05 1 197 536 18 LYS CE C 42.00 0.05 1 198 536 18 LYS N N 116.84 0.05 1 199 537 19 ASP H H 7.53 0.02 1 200 537 19 ASP HA H 4.80 0.02 1 201 537 19 ASP HB2 H 3.00 0.02 1 202 537 19 ASP HB3 H 2.54 0.02 1 203 537 19 ASP C C 174.72 0.05 1 204 537 19 ASP CA C 51.09 0.05 1 205 537 19 ASP CB C 41.97 0.05 1 206 537 19 ASP N N 122.68 0.05 1 207 538 20 PRO HA H 4.14 0.02 1 208 538 20 PRO HB2 H 1.88 0.02 1 209 538 20 PRO HB3 H 2.23 0.02 1 210 538 20 PRO HG2 H 1.94 0.02 1 211 538 20 PRO HG3 H 1.94 0.02 1 212 538 20 PRO HD2 H 3.98 0.02 2 213 538 20 PRO HD3 H 3.77 0.02 2 214 538 20 PRO CA C 64.75 0.05 1 215 538 20 PRO CB C 32.12 0.05 1 216 538 20 PRO CG C 27.38 0.05 1 217 538 20 PRO CD C 50.95 0.05 1 218 539 21 GLU H H 8.20 0.02 1 219 539 21 GLU HA H 4.01 0.02 1 220 539 21 GLU HB2 H 1.91 0.02 1 221 539 21 GLU HB3 H 1.94 0.02 1 222 539 21 GLU HG2 H 2.05 0.02 2 223 539 21 GLU HG3 H 2.23 0.02 2 224 539 21 GLU C C 179.01 0.05 1 225 539 21 GLU CA C 58.85 0.05 1 226 539 21 GLU CB C 29.34 0.05 1 227 539 21 GLU CG C 36.46 0.05 1 228 539 21 GLU N N 118.59 0.05 1 229 540 22 VAL H H 7.35 0.02 1 230 540 22 VAL HA H 3.23 0.02 1 231 540 22 VAL HB H 2.28 0.02 1 232 540 22 VAL HG1 H 0.52 0.02 1 233 540 22 VAL HG2 H 0.72 0.02 1 234 540 22 VAL C C 177.74 0.05 1 235 540 22 VAL CA C 66.09 0.05 1 236 540 22 VAL CB C 31.35 0.05 1 237 540 22 VAL CG1 C 22.05 0.05 1 238 540 22 VAL CG2 C 23.00 0.05 1 239 540 22 VAL N N 120.69 0.05 1 240 541 23 ALA H H 8.43 0.02 1 241 541 23 ALA HA H 3.77 0.02 1 242 541 23 ALA HB H 1.28 0.02 1 243 541 23 ALA C C 179.66 0.05 1 244 541 23 ALA CA C 55.39 0.05 1 245 541 23 ALA CB C 17.71 0.05 1 246 541 23 ALA N N 121.46 0.05 1 247 542 24 ALA H H 7.38 0.02 1 248 542 24 ALA HA H 3.94 0.02 1 249 542 24 ALA HB H 1.36 0.02 1 250 542 24 ALA C C 180.88 0.05 1 251 542 24 ALA CA C 54.70 0.05 1 252 542 24 ALA CB C 17.95 0.05 1 253 542 24 ALA N N 117.00 0.05 1 254 543 25 ILE H H 7.38 0.02 1 255 543 25 ILE HA H 3.69 0.02 1 256 543 25 ILE HB H 1.86 0.02 1 257 543 25 ILE HG12 H 0.76 0.02 1 258 543 25 ILE HG13 H 1.93 0.02 1 259 543 25 ILE HG2 H 0.78 0.02 1 260 543 25 ILE HD1 H 0.86 0.02 1 261 543 25 ILE C C 177.45 0.05 1 262 543 25 ILE CA C 64.96 0.05 1 263 543 25 ILE CB C 38.28 0.05 1 264 543 25 ILE CG1 C 29.64 0.05 1 265 543 25 ILE CG2 C 19.43 0.05 1 266 543 25 ILE CD1 C 14.03 0.05 1 267 543 25 ILE N N 119.75 0.05 1 268 544 26 MET H H 7.87 0.02 1 269 544 26 MET HA H 4.14 0.02 1 270 544 26 MET HB2 H 1.95 0.02 1 271 544 26 MET HB3 H 1.87 0.02 1 272 544 26 MET HG2 H 2.31 0.02 2 273 544 26 MET HG3 H 2.46 0.02 2 274 544 26 MET HE H 1.83 0.02 1 275 544 26 MET C C 177.68 0.05 1 276 544 26 MET CA C 55.66 0.05 1 277 544 26 MET CB C 30.69 0.05 1 278 544 26 MET CG C 32.07 0.05 1 279 544 26 MET CE C 16.10 0.05 1 280 544 26 MET N N 113.83 0.05 1 281 545 27 GLN H H 7.34 0.02 1 282 545 27 GLN HA H 4.08 0.02 1 283 545 27 GLN HB2 H 1.95 0.02 1 284 545 27 GLN HB3 H 2.09 0.02 1 285 545 27 GLN HG2 H 2.33 0.02 1 286 545 27 GLN HG3 H 2.33 0.02 1 287 545 27 GLN HE21 H 6.72 0.02 1 288 545 27 GLN HE22 H 7.20 0.02 1 289 545 27 GLN C C 175.17 0.05 1 290 545 27 GLN CA C 55.44 0.05 1 291 545 27 GLN CB C 28.99 0.05 1 292 545 27 GLN CG C 33.79 0.05 1 293 545 27 GLN N N 115.21 0.05 1 294 545 27 GLN NE2 N 111.41 0.05 1 295 546 28 ASP H H 7.32 0.02 1 296 546 28 ASP HA H 4.72 0.02 1 297 546 28 ASP HB2 H 3.06 0.02 1 298 546 28 ASP HB3 H 2.66 0.02 1 299 546 28 ASP C C 175.22 0.05 1 300 546 28 ASP CA C 51.34 0.05 1 301 546 28 ASP CB C 42.38 0.05 1 302 546 28 ASP N N 123.27 0.05 1 303 547 29 PRO HA H 4.12 0.02 1 304 547 29 PRO HB2 H 2.27 0.02 2 305 547 29 PRO HB3 H 1.87 0.02 2 306 547 29 PRO HG2 H 2.04 0.02 1 307 547 29 PRO HG3 H 2.04 0.02 1 308 547 29 PRO HD2 H 3.88 0.02 1 309 547 29 PRO HD3 H 3.88 0.02 1 310 547 29 PRO CA C 64.92 0.05 1 311 547 29 PRO CB C 32.26 0.05 1 312 547 29 PRO CG C 27.48 0.05 1 313 547 29 PRO CD C 51.12 0.05 1 314 548 30 VAL H H 8.00 0.02 1 315 548 30 VAL HA H 3.58 0.02 1 316 548 30 VAL HB H 2.07 0.02 1 317 548 30 VAL HG1 H 0.73 0.02 1 318 548 30 VAL HG2 H 0.89 0.02 1 319 548 30 VAL C C 179.01 0.05 1 320 548 30 VAL CA C 66.00 0.05 1 321 548 30 VAL CB C 31.11 0.05 1 322 548 30 VAL CG1 C 20.23 0.05 1 323 548 30 VAL CG2 C 22.40 0.05 1 324 548 30 VAL N N 119.87 0.05 1 325 549 31 MET H H 7.25 0.02 1 326 549 31 MET HA H 4.34 0.02 1 327 549 31 MET HB2 H 1.72 0.02 1 328 549 31 MET HB3 H 2.38 0.02 1 329 549 31 MET HG2 H 2.40 0.02 2 330 549 31 MET HG3 H 2.65 0.02 2 331 549 31 MET HE H 1.58 0.02 1 332 549 31 MET C C 178.83 0.05 1 333 549 31 MET CA C 55.14 0.05 1 334 549 31 MET CB C 28.84 0.05 1 335 549 31 MET CG C 31.39 0.05 1 336 549 31 MET CE C 14.21 0.05 1 337 549 31 MET N N 118.27 0.05 1 338 550 32 GLN H H 8.31 0.02 1 339 550 32 GLN HA H 3.74 0.02 1 340 550 32 GLN HB2 H 1.95 0.02 1 341 550 32 GLN HB3 H 1.95 0.02 1 342 550 32 GLN HG2 H 2.39 0.02 1 343 550 32 GLN HG3 H 2.39 0.02 1 344 550 32 GLN HE21 H 6.59 0.02 1 345 550 32 GLN HE22 H 7.46 0.02 1 346 550 32 GLN C C 178.84 0.05 1 347 550 32 GLN CA C 59.42 0.05 1 348 550 32 GLN CB C 27.66 0.05 1 349 550 32 GLN CG C 33.61 0.05 1 350 550 32 GLN N N 118.19 0.05 1 351 550 32 GLN NE2 N 110.56 0.05 1 352 551 33 SER H H 7.57 0.02 1 353 551 33 SER HA H 4.14 0.02 1 354 551 33 SER HB2 H 3.88 0.02 1 355 551 33 SER HB3 H 3.88 0.02 1 356 551 33 SER C C 176.84 0.05 1 357 551 33 SER CA C 61.33 0.05 1 358 551 33 SER CB C 62.45 0.05 1 359 551 33 SER N N 114.01 0.05 1 360 552 34 ILE H H 7.60 0.02 1 361 552 34 ILE HA H 3.28 0.02 1 362 552 34 ILE HB H 1.68 0.02 1 363 552 34 ILE HG12 H 1.45 0.02 1 364 552 34 ILE HG13 H -0.13 0.02 1 365 552 34 ILE HG2 H 0.37 0.02 1 366 552 34 ILE HD1 H 0.42 0.02 1 367 552 34 ILE C C 177.63 0.05 1 368 552 34 ILE CA C 65.68 0.05 1 369 552 34 ILE CB C 37.72 0.05 1 370 552 34 ILE CG1 C 28.67 0.05 1 371 552 34 ILE CG2 C 15.42 0.05 1 372 552 34 ILE CD1 C 13.94 0.05 1 373 552 34 ILE N N 123.49 0.05 1 374 553 35 LEU H H 8.33 0.02 1 375 553 35 LEU HA H 3.75 0.02 1 376 553 35 LEU HB2 H 1.36 0.02 1 377 553 35 LEU HB3 H 1.59 0.02 1 378 553 35 LEU HG H 1.57 0.02 1 379 553 35 LEU HD1 H 0.62 0.02 1 380 553 35 LEU HD2 H 0.57 0.02 1 381 553 35 LEU C C 179.44 0.05 1 382 553 35 LEU CA C 57.95 0.05 1 383 553 35 LEU CB C 40.70 0.05 1 384 553 35 LEU CG C 27.10 0.05 1 385 553 35 LEU CD1 C 24.92 0.05 1 386 553 35 LEU CD2 C 22.84 0.05 1 387 553 35 LEU N N 119.52 0.05 1 388 554 36 GLN H H 7.80 0.02 1 389 554 36 GLN HA H 3.92 0.02 1 390 554 36 GLN HB2 H 1.82 0.02 1 391 554 36 GLN HB3 H 1.82 0.02 1 392 554 36 GLN HG2 H 2.28 0.02 1 393 554 36 GLN HG3 H 2.28 0.02 1 394 554 36 GLN HE21 H 6.76 0.02 1 395 554 36 GLN HE22 H 7.33 0.02 1 396 554 36 GLN C C 178.56 0.05 1 397 554 36 GLN CA C 58.66 0.05 1 398 554 36 GLN CB C 28.06 0.05 1 399 554 36 GLN CG C 33.72 0.05 1 400 554 36 GLN N N 118.59 0.05 1 401 554 36 GLN NE2 N 111.54 0.05 1 402 555 37 GLN H H 7.99 0.02 1 403 555 37 GLN HA H 3.93 0.02 1 404 555 37 GLN HB2 H 2.06 0.02 1 405 555 37 GLN HB3 H 2.06 0.02 1 406 555 37 GLN HG2 H 2.50 0.02 1 407 555 37 GLN HG3 H 2.50 0.02 1 408 555 37 GLN HE21 H 6.95 0.02 1 409 555 37 GLN HE22 H 7.29 0.02 1 410 555 37 GLN C C 178.40 0.05 1 411 555 37 GLN CA C 58.53 0.05 1 412 555 37 GLN CB C 28.79 0.05 1 413 555 37 GLN CG C 34.11 0.05 1 414 555 37 GLN N N 119.52 0.05 1 415 555 37 GLN NE2 N 112.34 0.05 1 416 556 38 ALA H H 8.31 0.02 1 417 556 38 ALA HA H 4.11 0.02 1 418 556 38 ALA HB H 1.34 0.02 1 419 556 38 ALA C C 178.31 0.05 1 420 556 38 ALA CA C 53.50 0.05 1 421 556 38 ALA CB C 18.37 0.05 1 422 556 38 ALA N N 120.73 0.05 1 423 557 39 GLN H H 7.53 0.02 1 424 557 39 GLN HA H 3.96 0.02 1 425 557 39 GLN HB2 H 2.04 0.02 1 426 557 39 GLN HB3 H 2.04 0.02 1 427 557 39 GLN HG2 H 2.35 0.02 1 428 557 39 GLN HG3 H 2.35 0.02 1 429 557 39 GLN C C 177.26 0.05 1 430 557 39 GLN CA C 57.92 0.05 1 431 557 39 GLN CB C 28.48 0.05 1 432 557 39 GLN CG C 33.76 0.05 1 433 557 39 GLN N N 115.60 0.05 1 434 558 40 GLN H H 7.35 0.02 1 435 558 40 GLN HA H 4.18 0.02 1 436 558 40 GLN HB2 H 1.94 0.02 1 437 558 40 GLN HB3 H 2.09 0.02 1 438 558 40 GLN HG2 H 2.34 0.02 1 439 558 40 GLN HG3 H 2.34 0.02 1 440 558 40 GLN HE21 H 6.77 0.02 1 441 558 40 GLN HE22 H 7.44 0.02 1 442 558 40 GLN C C 176.03 0.05 1 443 558 40 GLN CA C 56.55 0.05 1 444 558 40 GLN CB C 29.32 0.05 1 445 558 40 GLN CG C 33.69 0.05 1 446 558 40 GLN N N 115.31 0.05 1 447 558 40 GLN NE2 N 111.99 0.05 1 448 559 41 ASN H H 7.90 0.02 1 449 559 41 ASN HA H 4.95 0.02 1 450 559 41 ASN HB2 H 2.88 0.02 1 451 559 41 ASN HB3 H 2.68 0.02 1 452 559 41 ASN HD21 H 6.93 0.02 1 453 559 41 ASN HD22 H 7.62 0.02 1 454 559 41 ASN C C 172.42 0.05 1 455 559 41 ASN CA C 50.43 0.05 1 456 559 41 ASN CB C 38.88 0.05 1 457 559 41 ASN N N 114.85 0.05 1 458 559 41 ASN ND2 N 111.59 0.05 1 459 560 42 PRO HA H 4.33 0.02 1 460 560 42 PRO HB2 H 1.89 0.02 1 461 560 42 PRO HB3 H 2.31 0.02 1 462 560 42 PRO HG2 H 1.99 0.02 1 463 560 42 PRO HG3 H 1.99 0.02 1 464 560 42 PRO HD2 H 3.78 0.02 2 465 560 42 PRO HD3 H 3.48 0.02 2 466 560 42 PRO CA C 65.00 0.05 1 467 560 42 PRO CB C 31.68 0.05 1 468 560 42 PRO CG C 27.05 0.05 1 469 560 42 PRO CD C 50.25 0.05 1 470 561 43 ALA H H 7.85 0.02 1 471 561 43 ALA HA H 4.13 0.02 1 472 561 43 ALA HB H 1.33 0.02 1 473 561 43 ALA C C 179.51 0.05 1 474 561 43 ALA CA C 54.05 0.05 1 475 561 43 ALA CB C 18.05 0.05 1 476 561 43 ALA N N 119.92 0.05 1 477 562 44 ALA H H 7.98 0.02 1 478 562 44 ALA HA H 4.02 0.02 1 479 562 44 ALA HB H 1.37 0.02 1 480 562 44 ALA C C 179.57 0.05 1 481 562 44 ALA CA C 54.12 0.05 1 482 562 44 ALA CB C 18.20 0.05 1 483 562 44 ALA N N 120.79 0.05 1 484 563 45 LEU H H 7.51 0.02 1 485 563 45 LEU HA H 3.98 0.02 1 486 563 45 LEU HB2 H 1.60 0.02 1 487 563 45 LEU HB3 H 1.67 0.02 1 488 563 45 LEU HG H 1.44 0.02 1 489 563 45 LEU HD1 H 0.69 0.02 2 490 563 45 LEU HD2 H 0.73 0.02 2 491 563 45 LEU C C 178.22 0.05 1 492 563 45 LEU CA C 57.64 0.05 1 493 563 45 LEU CB C 41.69 0.05 1 494 563 45 LEU CG C 26.93 0.05 1 495 563 45 LEU CD1 C 24.39 0.05 2 496 563 45 LEU CD2 C 23.97 0.05 2 497 563 45 LEU N N 116.42 0.05 1 498 564 46 GLN H H 7.51 0.02 1 499 564 46 GLN HA H 3.86 0.02 1 500 564 46 GLN HB2 H 2.04 0.02 1 501 564 46 GLN HB3 H 2.04 0.02 1 502 564 46 GLN HG2 H 2.31 0.02 1 503 564 46 GLN HG3 H 2.31 0.02 1 504 564 46 GLN HE21 H 6.73 0.02 1 505 564 46 GLN HE22 H 7.32 0.02 1 506 564 46 GLN C C 178.30 0.05 1 507 564 46 GLN CA C 58.72 0.05 1 508 564 46 GLN CB C 28.02 0.05 1 509 564 46 GLN CG C 33.67 0.05 1 510 564 46 GLN N N 115.51 0.05 1 511 564 46 GLN NE2 N 111.56 0.05 1 512 565 47 GLU H H 7.44 0.02 1 513 565 47 GLU HA H 3.90 0.02 1 514 565 47 GLU HB2 H 1.75 0.02 1 515 565 47 GLU HB3 H 1.66 0.02 1 516 565 47 GLU HG2 H 1.96 0.02 1 517 565 47 GLU HG3 H 1.96 0.02 1 518 565 47 GLU C C 179.07 0.05 1 519 565 47 GLU CA C 58.38 0.05 1 520 565 47 GLU CB C 28.99 0.05 1 521 565 47 GLU CG C 35.19 0.05 1 522 565 47 GLU N N 117.68 0.05 1 523 566 48 HIS H H 7.42 0.02 1 524 566 48 HIS HA H 4.38 0.02 1 525 566 48 HIS HB2 H 3.01 0.02 1 526 566 48 HIS HB3 H 2.81 0.02 1 527 566 48 HIS HD1 H 6.85 0.02 1 528 566 48 HIS HD2 H 6.83 0.02 1 529 566 48 HIS HE1 H 7.60 0.02 1 530 566 48 HIS C C 177.28 0.05 1 531 566 48 HIS CA C 58.86 0.05 1 532 566 48 HIS CB C 31.44 0.05 1 533 566 48 HIS CD2 C 118.37 0.05 1 534 566 48 HIS CE1 C 139.13 0.05 1 535 566 48 HIS N N 118.22 0.05 1 536 567 49 MET H H 7.71 0.02 1 537 567 49 MET HA H 3.84 0.02 1 538 567 49 MET HB2 H 1.98 0.02 1 539 567 49 MET HB3 H 2.14 0.02 1 540 567 49 MET HG2 H 2.63 0.02 1 541 567 49 MET HG3 H 2.16 0.02 1 542 567 49 MET HE H 1.84 0.02 1 543 567 49 MET C C 175.26 0.05 1 544 567 49 MET CA C 57.84 0.05 1 545 567 49 MET CB C 33.08 0.05 1 546 567 49 MET CG C 33.27 0.05 1 547 567 49 MET CE C 17.00 0.05 1 548 567 49 MET N N 115.20 0.05 1 549 568 50 LYS H H 7.14 0.02 1 550 568 50 LYS HA H 3.96 0.02 1 551 568 50 LYS HB2 H 1.83 0.02 1 552 568 50 LYS HB3 H 1.68 0.02 1 553 568 50 LYS HG2 H 1.27 0.02 2 554 568 50 LYS HG3 H 1.48 0.02 2 555 568 50 LYS HD2 H 1.53 0.02 1 556 568 50 LYS HD3 H 1.53 0.02 1 557 568 50 LYS HE2 H 2.83 0.02 1 558 568 50 LYS HE3 H 2.83 0.02 1 559 568 50 LYS C C 176.22 0.05 1 560 568 50 LYS CA C 57.39 0.05 1 561 568 50 LYS CB C 32.22 0.05 1 562 568 50 LYS CG C 25.19 0.05 1 563 568 50 LYS CD C 29.19 0.05 1 564 568 50 LYS CE C 42.01 0.05 1 565 568 50 LYS N N 116.04 0.05 1 566 569 51 ASN H H 7.48 0.02 1 567 569 51 ASN HA H 5.02 0.02 1 568 569 51 ASN HB2 H 3.24 0.02 1 569 569 51 ASN HB3 H 2.81 0.02 1 570 569 51 ASN HD21 H 7.25 0.02 1 571 569 51 ASN HD22 H 7.96 0.02 1 572 569 51 ASN C C 173.92 0.05 1 573 569 51 ASN CA C 49.95 0.05 1 574 569 51 ASN CB C 39.00 0.05 1 575 569 51 ASN N N 119.60 0.05 1 576 569 51 ASN ND2 N 113.80 0.05 1 577 570 52 PRO HA H 4.26 0.02 1 578 570 52 PRO HB2 H 1.94 0.02 1 579 570 52 PRO HB3 H 2.30 0.02 1 580 570 52 PRO HG2 H 1.94 0.02 1 581 570 52 PRO HG3 H 1.94 0.02 1 582 570 52 PRO HD2 H 4.07 0.02 1 583 570 52 PRO HD3 H 3.85 0.02 1 584 570 52 PRO CA C 65.11 0.05 1 585 570 52 PRO CB C 32.27 0.05 1 586 570 52 PRO CG C 27.34 0.05 1 587 570 52 PRO CD C 51.11 0.05 1 588 571 53 GLU H H 7.96 0.02 1 589 571 53 GLU HA H 4.07 0.02 1 590 571 53 GLU HB2 H 2.00 0.02 1 591 571 53 GLU HB3 H 1.96 0.02 1 592 571 53 GLU HG2 H 2.17 0.02 2 593 571 53 GLU HG3 H 2.26 0.02 2 594 571 53 GLU C C 178.83 0.05 1 595 571 53 GLU CA C 58.88 0.05 1 596 571 53 GLU CB C 29.43 0.05 1 597 571 53 GLU CG C 36.47 0.05 1 598 571 53 GLU N N 116.87 0.05 1 599 572 54 VAL H H 7.33 0.02 1 600 572 54 VAL HA H 3.66 0.02 1 601 572 54 VAL HB H 2.20 0.02 1 602 572 54 VAL HG1 H 0.72 0.02 1 603 572 54 VAL HG2 H 0.88 0.02 1 604 572 54 VAL C C 177.62 0.05 1 605 572 54 VAL CA C 65.10 0.05 1 606 572 54 VAL CB C 32.21 0.05 1 607 572 54 VAL CG1 C 21.93 0.05 1 608 572 54 VAL CG2 C 21.93 0.05 1 609 572 54 VAL N N 118.29 0.05 1 610 573 55 PHE H H 8.70 0.02 1 611 573 55 PHE HA H 3.89 0.02 1 612 573 55 PHE HB2 H 2.98 0.02 1 613 573 55 PHE HB3 H 3.47 0.02 1 614 573 55 PHE HD1 H 7.15 0.02 1 615 573 55 PHE HD2 H 7.15 0.02 1 616 573 55 PHE HE1 H 7.21 0.02 1 617 573 55 PHE HE2 H 7.21 0.02 1 618 573 55 PHE HZ H 7.16 0.02 1 619 573 55 PHE C C 176.76 0.05 1 620 573 55 PHE CA C 62.23 0.05 1 621 573 55 PHE CB C 38.62 0.05 1 622 573 55 PHE CD1 C 131.55 0.05 1 623 573 55 PHE CD2 C 131.55 0.05 1 624 573 55 PHE CE1 C 131.52 0.05 1 625 573 55 PHE CE2 C 131.52 0.05 1 626 573 55 PHE CZ C 130.03 0.05 1 627 573 55 PHE N N 121.09 0.05 1 628 574 56 LYS H H 7.80 0.02 1 629 574 56 LYS HA H 3.79 0.02 1 630 574 56 LYS HB2 H 1.80 0.02 1 631 574 56 LYS HB3 H 1.80 0.02 1 632 574 56 LYS HG2 H 1.35 0.02 2 633 574 56 LYS HG3 H 1.51 0.02 2 634 574 56 LYS HD2 H 1.60 0.02 1 635 574 56 LYS HD3 H 1.60 0.02 1 636 574 56 LYS HE2 H 2.89 0.02 1 637 574 56 LYS HE3 H 2.89 0.02 1 638 574 56 LYS C C 178.98 0.05 1 639 574 56 LYS CA C 59.48 0.05 1 640 574 56 LYS CB C 32.20 0.05 1 641 574 56 LYS CG C 25.16 0.05 1 642 574 56 LYS CD C 29.16 0.05 1 643 574 56 LYS CE C 41.89 0.05 1 644 574 56 LYS N N 116.91 0.05 1 645 575 57 LYS H H 7.17 0.02 1 646 575 57 LYS HA H 3.91 0.02 1 647 575 57 LYS HB2 H 1.61 0.02 1 648 575 57 LYS HB3 H 1.98 0.02 1 649 575 57 LYS HG2 H 1.29 0.02 1 650 575 57 LYS HG3 H 1.68 0.02 1 651 575 57 LYS HD2 H 1.80 0.02 1 652 575 57 LYS HD3 H 1.80 0.02 1 653 575 57 LYS HE2 H 2.87 0.02 1 654 575 57 LYS HE3 H 2.87 0.02 1 655 575 57 LYS C C 178.52 0.05 1 656 575 57 LYS CA C 59.95 0.05 1 657 575 57 LYS CB C 33.06 0.05 1 658 575 57 LYS CG C 26.51 0.05 1 659 575 57 LYS CD C 30.17 0.05 1 660 575 57 LYS CE C 42.12 0.05 1 661 575 57 LYS N N 119.12 0.05 1 662 576 58 ILE H H 8.30 0.02 1 663 576 58 ILE HA H 3.32 0.02 1 664 576 58 ILE HB H 1.85 0.02 1 665 576 58 ILE HG12 H 0.91 0.02 1 666 576 58 ILE HG13 H 1.49 0.02 1 667 576 58 ILE HG2 H 0.67 0.02 1 668 576 58 ILE HD1 H 0.57 0.02 1 669 576 58 ILE C C 177.82 0.05 1 670 576 58 ILE CA C 64.53 0.05 1 671 576 58 ILE CB C 36.25 0.05 1 672 576 58 ILE CG1 C 29.07 0.05 1 673 576 58 ILE CG2 C 16.92 0.05 1 674 576 58 ILE CD1 C 12.78 0.05 1 675 576 58 ILE N N 119.18 0.05 1 676 577 59 GLN H H 8.18 0.02 1 677 577 59 GLN HA H 3.67 0.02 1 678 577 59 GLN HB2 H 1.80 0.02 1 679 577 59 GLN HB3 H 1.87 0.02 1 680 577 59 GLN HG2 H 1.73 0.02 2 681 577 59 GLN HG3 H 1.85 0.02 2 682 577 59 GLN HE21 H 6.22 0.02 1 683 577 59 GLN HE22 H 6.66 0.02 1 684 577 59 GLN C C 179.25 0.05 1 685 577 59 GLN CA C 59.12 0.05 1 686 577 59 GLN CB C 27.84 0.05 1 687 577 59 GLN CG C 33.69 0.05 1 688 577 59 GLN N N 118.00 0.05 1 689 577 59 GLN NE2 N 112.17 0.05 1 690 578 60 THR H H 7.78 0.02 1 691 578 60 THR HA H 3.76 0.02 1 692 578 60 THR HB H 4.18 0.02 1 693 578 60 THR HG2 H 0.94 0.02 1 694 578 60 THR C C 176.06 0.05 1 695 578 60 THR CA C 66.89 0.05 1 696 578 60 THR CB C 68.03 0.05 1 697 578 60 THR CG2 C 21.86 0.05 1 698 578 60 THR N N 118.67 0.05 1 699 579 61 LEU H H 7.62 0.02 1 700 579 61 LEU HA H 3.85 0.02 1 701 579 61 LEU HB2 H 1.06 0.02 1 702 579 61 LEU HB3 H 2.04 0.02 1 703 579 61 LEU HG H 0.68 0.02 1 704 579 61 LEU HD1 H 0.62 0.02 1 705 579 61 LEU HD2 H 0.62 0.02 1 706 579 61 LEU C C 179.59 0.05 1 707 579 61 LEU CA C 57.65 0.05 1 708 579 61 LEU CB C 40.98 0.05 1 709 579 61 LEU CG C 26.30 0.05 1 710 579 61 LEU CD1 C 22.20 0.05 1 711 579 61 LEU CD2 C 22.20 0.05 1 712 579 61 LEU N N 120.68 0.05 1 713 580 62 ILE H H 8.54 0.02 1 714 580 62 ILE HA H 4.03 0.02 1 715 580 62 ILE HB H 1.67 0.02 1 716 580 62 ILE HG12 H 0.59 0.02 1 717 580 62 ILE HG13 H 1.56 0.02 1 718 580 62 ILE HG2 H 0.75 0.02 1 719 580 62 ILE HD1 H 0.55 0.02 1 720 580 62 ILE C C 180.26 0.05 1 721 580 62 ILE CA C 64.73 0.05 1 722 580 62 ILE CB C 38.31 0.05 1 723 580 62 ILE CG1 C 29.22 0.05 1 724 580 62 ILE CG2 C 16.71 0.05 1 725 580 62 ILE CD1 C 14.03 0.05 1 726 580 62 ILE N N 122.88 0.05 1 727 581 63 ALA H H 8.12 0.02 1 728 581 63 ALA HA H 3.97 0.02 1 729 581 63 ALA HB H 1.38 0.02 1 730 581 63 ALA C C 179.00 0.05 1 731 581 63 ALA CA C 54.84 0.05 1 732 581 63 ALA CB C 17.50 0.05 1 733 581 63 ALA N N 124.51 0.05 1 734 582 64 ALA H H 7.47 0.02 1 735 582 64 ALA HA H 4.14 0.02 1 736 582 64 ALA HB H 1.29 0.02 1 737 582 64 ALA C C 177.04 0.05 1 738 582 64 ALA CA C 52.18 0.05 1 739 582 64 ALA CB C 19.86 0.05 1 740 582 64 ALA N N 116.25 0.05 1 741 583 65 GLY H H 7.60 0.02 1 742 583 65 GLY HA2 H 3.64 0.02 1 743 583 65 GLY HA3 H 3.97 0.02 1 744 583 65 GLY C C 174.18 0.05 1 745 583 65 GLY CA C 44.79 0.05 1 746 583 65 GLY N N 104.54 0.05 1 747 584 66 ILE H H 7.59 0.02 1 748 584 66 ILE HA H 3.76 0.02 1 749 584 66 ILE HB H 1.72 0.02 1 750 584 66 ILE HG12 H 1.03 0.02 1 751 584 66 ILE HG13 H 1.20 0.02 1 752 584 66 ILE HG2 H 0.82 0.02 1 753 584 66 ILE HD1 H 0.49 0.02 1 754 584 66 ILE C C 175.66 0.05 1 755 584 66 ILE CA C 61.55 0.05 1 756 584 66 ILE CB C 37.61 0.05 1 757 584 66 ILE CG1 C 27.77 0.05 1 758 584 66 ILE CG2 C 16.95 0.05 1 759 584 66 ILE CD1 C 11.47 0.05 1 760 584 66 ILE N N 118.63 0.05 1 761 585 67 ILE H H 6.49 0.02 1 762 585 67 ILE HA H 4.17 0.02 1 763 585 67 ILE HB H 1.26 0.02 1 764 585 67 ILE HG12 H 0.80 0.02 1 765 585 67 ILE HG13 H 1.12 0.02 1 766 585 67 ILE HG2 H 0.59 0.02 1 767 585 67 ILE HD1 H 0.64 0.02 1 768 585 67 ILE C C 174.37 0.05 1 769 585 67 ILE CA C 59.48 0.05 1 770 585 67 ILE CB C 39.63 0.05 1 771 585 67 ILE CG1 C 27.46 0.05 1 772 585 67 ILE CG2 C 17.19 0.05 1 773 585 67 ILE CD1 C 13.86 0.05 1 774 585 67 ILE N N 116.36 0.05 1 775 586 68 ARG H H 8.50 0.02 1 776 586 68 ARG HA H 4.38 0.02 1 777 586 68 ARG HB2 H 1.74 0.02 1 778 586 68 ARG HB3 H 1.56 0.02 1 779 586 68 ARG HG2 H 1.42 0.02 1 780 586 68 ARG HG3 H 1.42 0.02 1 781 586 68 ARG HD2 H 3.06 0.02 1 782 586 68 ARG HD3 H 3.06 0.02 1 783 586 68 ARG C C 175.72 0.05 1 784 586 68 ARG CA C 54.92 0.05 1 785 586 68 ARG CB C 31.32 0.05 1 786 586 68 ARG CG C 26.85 0.05 1 787 586 68 ARG CD C 43.19 0.05 1 788 586 68 ARG N N 125.45 0.05 1 789 587 69 THR H H 8.25 0.02 1 790 587 69 THR HA H 4.30 0.02 1 791 587 69 THR HB H 4.08 0.02 1 792 587 69 THR HG2 H 0.99 0.02 1 793 587 69 THR C C 174.76 0.05 1 794 587 69 THR CA C 61.30 0.05 1 795 587 69 THR CB C 69.72 0.05 1 796 587 69 THR CG2 C 21.27 0.05 1 797 587 69 THR N N 113.71 0.05 1 798 588 70 GLY H H 8.23 0.02 1 799 588 70 GLY HA2 H 3.85 0.02 1 800 588 70 GLY HA3 H 3.85 0.02 1 801 588 70 GLY C C 172.82 0.05 1 802 588 70 GLY CA C 45.16 0.05 1 803 588 70 GLY N N 110.72 0.05 1 804 589 71 ARG H H 7.80 0.02 1 805 589 71 ARG HA H 4.04 0.02 1 806 589 71 ARG HB2 H 1.63 0.02 1 807 589 71 ARG HB3 H 1.69 0.02 1 808 589 71 ARG HG2 H 1.44 0.02 1 809 589 71 ARG HG3 H 1.44 0.02 1 810 589 71 ARG HD2 H 3.05 0.02 1 811 589 71 ARG HD3 H 3.05 0.02 1 812 589 71 ARG C C 180.91 0.05 1 813 589 71 ARG CA C 57.21 0.05 1 814 589 71 ARG CB C 31.23 0.05 1 815 589 71 ARG CG C 26.96 0.05 1 816 589 71 ARG CD C 43.28 0.05 1 817 589 71 ARG N N 125.39 0.05 1 stop_ save_