data_18229 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the complex between the PH domain of the Tfb1 subunit from TFIIH and Rad2 ; _BMRB_accession_number 18229 _BMRB_flat_file_name bmr18229.str _Entry_type original _Submission_date 2012-01-27 _Accession_date 2012-01-27 _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 Lafrance-Vanasse Julien . . 2 Legault Pascale . . 3 Omichinski 'James G.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 926 "13C chemical shifts" 690 "15N chemical shifts" 173 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 update BMRB 'update entry citation' 2012-03-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6225 . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional characterization of interactions involving the Tfb1 subunit of TFIIH and the NER factor Rad2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22373916 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lafrance-Vanasse Julien . . 2 Arseneault Genevieve . . 3 Cappadocia Laurent . . 4 Chen Hung-Ta . . 5 Legault Pascale . . 6 Omichinski James G. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 40 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5739 _Page_last 5750 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex between the PH domain of the Tfb1 subunit from TFIIH and Rad2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tfb1 $Tfb1 Rad2 $Rad2 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_Tfb1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tfb1 _Molecular_mass 12903.807 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; PSHSGAAIFEKVSGIIAINE DVSPAELTWRSTDGDKVHTV VLSTIDKLQATPASSEKMML RLIGKVDESKKRKDNEGNEV VPKPQRHMFSFNNRTVMDNI KMTLQQIISRYKDADGNSS ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 SER 3 HIS 4 SER 5 GLY 6 ALA 7 ALA 8 ILE 9 PHE 10 GLU 11 LYS 12 VAL 13 SER 14 GLY 15 ILE 16 ILE 17 ALA 18 ILE 19 ASN 20 GLU 21 ASP 22 VAL 23 SER 24 PRO 25 ALA 26 GLU 27 LEU 28 THR 29 TRP 30 ARG 31 SER 32 THR 33 ASP 34 GLY 35 ASP 36 LYS 37 VAL 38 HIS 39 THR 40 VAL 41 VAL 42 LEU 43 SER 44 THR 45 ILE 46 ASP 47 LYS 48 LEU 49 GLN 50 ALA 51 THR 52 PRO 53 ALA 54 SER 55 SER 56 GLU 57 LYS 58 MET 59 MET 60 LEU 61 ARG 62 LEU 63 ILE 64 GLY 65 LYS 66 VAL 67 ASP 68 GLU 69 SER 70 LYS 71 LYS 72 ARG 73 LYS 74 ASP 75 ASN 76 GLU 77 GLY 78 ASN 79 GLU 80 VAL 81 VAL 82 PRO 83 LYS 84 PRO 85 GLN 86 ARG 87 HIS 88 MET 89 PHE 90 SER 91 PHE 92 ASN 93 ASN 94 ARG 95 THR 96 VAL 97 MET 98 ASP 99 ASN 100 ILE 101 LYS 102 MET 103 THR 104 LEU 105 GLN 106 GLN 107 ILE 108 ILE 109 SER 110 ARG 111 TYR 112 LYS 113 ASP 114 ALA 115 ASP 116 GLY 117 ASN 118 SER 119 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 18842 Tfb1 100.00 119 100.00 100.00 5.57e-81 BMRB 19791 Tfb1 96.64 115 100.00 100.00 5.31e-78 BMRB 25540 RNA_polymerase_II_transcription_factor_B_subunit_1 96.64 115 100.00 100.00 5.31e-78 PDB 1Y5O "Nmr Structure Of The Amino-Terminal Domain From The Tfb1 Subunit Of Yeast Tfiih" 95.80 115 100.00 100.00 4.71e-77 PDB 2GS0 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And The Activation Domain Of P53" 95.80 115 100.00 100.00 4.71e-77 PDB 2K2U "Nmr Structure Of The Complex Between Tfb1 Subunit Of Tfiih And The Activation Domain Of Vp16" 96.64 115 100.00 100.00 5.31e-78 PDB 2L2I "Nmr Structure Of The Complex Between The Tfb1 Subunit Of Tfiih And The Activation Domain Of Eklf" 96.64 115 100.00 100.00 5.31e-78 PDB 2LOX "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad2" 100.00 119 100.00 100.00 5.57e-81 PDB 2M14 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad4" 100.00 119 100.00 100.00 5.57e-81 PDB 2MKR "Structural Characterization Of A Complex Between The Acidic Transactivation Domain Of Ebna2 And The Tfb1/p62 Subunit Of Tfiih." 96.64 115 100.00 100.00 5.31e-78 PDB 2N0Y "Nmr Structure Of The Complex Between The C-terminal Domain Of The Rift Valley Fever Virus Protein Nss And The Ph Domain Of The " 96.64 115 100.00 100.00 5.31e-78 DBJ GAA22531 "K7_Tfb1p [Saccharomyces cerevisiae Kyokai no. 7]" 95.80 642 100.00 100.00 1.41e-71 EMBL CAY78811 "Tfb1p [Saccharomyces cerevisiae EC1118]" 95.80 642 100.00 100.00 1.41e-71 GB AAA35143 "RNA polymerase II transcription factor b, 73 kDa subunit [Saccharomyces cerevisiae]" 95.80 642 100.00 100.00 1.41e-71 GB AAB64747 "Tfb1: RNA Polymerase II transcription factor B 73 kD subunit (Swiss Prot. accession number P32776) [Saccharomyces cerevisiae]" 95.80 642 100.00 100.00 1.41e-71 GB AAU09707 "YDR311W [Saccharomyces cerevisiae]" 95.80 642 100.00 100.00 1.23e-71 GB AHY75284 "Tfb1p [Saccharomyces cerevisiae YJM993]" 95.80 642 100.00 100.00 1.41e-71 GB AJP38011 "Tfb1p [Saccharomyces cerevisiae YJM1078]" 95.80 642 100.00 100.00 1.41e-71 REF NP_010597 "TFIIH/NER complex subunit TFB1 [Saccharomyces cerevisiae S288c]" 95.80 642 100.00 100.00 1.41e-71 SP P32776 "RecName: Full=RNA polymerase II transcription factor B subunit 1; AltName: Full=General transcription and DNA repair factor IIH" 95.80 642 100.00 100.00 1.41e-71 TPG DAA12150 "TPA: TFIIH/NER complex subunit TFB1 [Saccharomyces cerevisiae S288c]" 95.80 642 100.00 100.00 1.41e-71 stop_ save_ save_Rad2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rad2 _Molecular_mass 2279.496 _Mol_thiol_state . _Details . _Residue_count 52 _Mol_residue_sequence ; GSEILERESEKESSNDENKD DDLEVLSEELFEDVPTKSQI SKEAEDNDSRKY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 640 GLY 2 641 SER 3 642 GLU 4 643 ILE 5 644 LEU 6 645 GLU 7 646 ARG 8 647 GLU 9 648 SER 10 649 GLU 11 650 LYS 12 651 GLU 13 652 SER 14 653 SER 15 654 ASN 16 655 ASP 17 656 GLU 18 657 ASN 19 658 LYS 20 659 ASP 21 660 ASP 22 661 ASP 23 662 LEU 24 663 GLU 25 664 VAL 26 665 LEU 27 666 SER 28 667 GLU 29 668 GLU 30 669 LEU 31 670 PHE 32 671 GLU 33 672 ASP 34 673 VAL 35 674 PRO 36 675 THR 37 676 LYS 38 677 SER 39 678 GLN 40 679 ILE 41 680 SER 42 681 LYS 43 682 GLU 44 683 ALA 45 684 GLU 46 685 ASP 47 686 ASN 48 687 ASP 49 688 SER 50 689 ARG 51 690 LYS 52 691 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-12-02 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 2LOX "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad2" 100.00 52 100.00 100.00 4.57e-25 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 $Tfb1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae TFB1 $Rad2 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae RAD2 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 $Tfb1 'recombinant technology' . Escherichia coli Topp2 pGEX-2TK $Rad2 'recombinant technology' . Escherichia coli Topp2 pGEX-2TK 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 $Tfb1 1 mM '[U-100% 13C; U-100% 15N]' $Rad2 1.25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1 mM '[U-100% 13C; U-100% 15N]' $Rad2 1.25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1 mM '[U-100% 15N]' $Rad2 1.25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1.25 mM 'natural abundance' $Rad2 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1.25 mM 'natural abundance' $Rad2 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1.25 mM 'natural abundance' $Rad2 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 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 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_6 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 300 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_6 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tfb1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PRO HA H 4.535 0.001 1 2 1 1 PRO HB2 H 1.919 0.002 2 3 1 1 PRO HB3 H 2.335 0.003 2 4 1 1 PRO HG2 H 2.063 0.013 2 5 1 1 PRO HG3 H 2.023 0.012 2 6 1 1 PRO HD2 H 3.780 0.002 2 7 1 1 PRO HD3 H 3.876 0.002 2 8 1 1 PRO C C 176.914 . 1 9 1 1 PRO CA C 63.706 0.042 1 10 1 1 PRO CB C 32.167 0.046 1 11 1 1 PRO CG C 27.533 0.053 1 12 1 1 PRO CD C 50.909 0.043 1 13 2 2 SER H H 8.061 . 1 14 2 2 SER HA H 4.418 0.002 1 15 2 2 SER HB2 H 3.823 0.005 2 16 2 2 SER HB3 H 3.876 0.005 2 17 2 2 SER C C 174.994 . 1 18 2 2 SER CA C 58.540 0.029 1 19 2 2 SER CB C 63.748 0.054 1 20 2 2 SER N N 113.055 . 1 21 3 3 HIS H H 8.410 . 1 22 3 3 HIS HA H 4.735 0.002 1 23 3 3 HIS HB2 H 3.597 0.005 2 24 3 3 HIS HB3 H 3.174 0.005 2 25 3 3 HIS HD2 H 7.278 0.004 1 26 3 3 HIS C C 173.417 . 1 27 3 3 HIS CA C 55.304 0.027 1 28 3 3 HIS CB C 29.547 0.032 1 29 3 3 HIS N N 119.062 . 1 30 4 4 SER H H 7.817 . 1 31 4 4 SER HA H 5.516 0.001 1 32 4 4 SER HB2 H 3.897 0.002 2 33 4 4 SER HB3 H 3.843 0.003 2 34 4 4 SER C C 173.602 . 1 35 4 4 SER CA C 57.005 0.009 1 36 4 4 SER CB C 65.989 0.038 1 37 4 4 SER N N 113.520 . 1 38 5 5 GLY H H 8.356 . 1 39 5 5 GLY HA2 H 4.106 0.004 2 40 5 5 GLY HA3 H 4.270 0.006 2 41 5 5 GLY C C 171.058 . 1 42 5 5 GLY CA C 45.471 0.011 1 43 5 5 GLY N N 106.959 . 1 44 6 6 ALA H H 8.641 . 1 45 6 6 ALA HA H 4.961 0.002 1 46 6 6 ALA HB H 1.555 0.002 1 47 6 6 ALA C C 176.831 . 1 48 6 6 ALA CA C 52.745 0.055 1 49 6 6 ALA CB C 19.380 0.018 1 50 6 6 ALA N N 125.264 . 1 51 7 7 ALA H H 8.370 . 1 52 7 7 ALA HA H 4.655 0.007 1 53 7 7 ALA HB H 1.006 0.002 1 54 7 7 ALA C C 176.683 . 1 55 7 7 ALA CA C 51.745 0.046 1 56 7 7 ALA CB C 24.037 0.033 1 57 7 7 ALA N N 119.937 . 1 58 8 8 ILE H H 9.349 . 1 59 8 8 ILE HA H 4.995 0.004 1 60 8 8 ILE HB H 1.578 0.004 1 61 8 8 ILE HG12 H 1.494 0.005 2 62 8 8 ILE HG13 H 0.964 0.004 2 63 8 8 ILE HG2 H 0.610 0.004 1 64 8 8 ILE HD1 H 0.771 0.002 1 65 8 8 ILE C C 175.310 . 1 66 8 8 ILE CA C 59.952 0.06 1 67 8 8 ILE CB C 39.687 0.037 1 68 8 8 ILE CG1 C 29.001 0.03 1 69 8 8 ILE CG2 C 17.311 0.031 1 70 8 8 ILE CD1 C 13.691 0.027 1 71 8 8 ILE N N 125.430 . 1 72 9 9 PHE H H 8.450 . 1 73 9 9 PHE HA H 4.292 0.006 1 74 9 9 PHE HB2 H 2.497 . 2 75 9 9 PHE HB3 H 2.637 . 2 76 9 9 PHE HD1 H 6.215 0.003 3 77 9 9 PHE HD2 H 6.215 0.003 3 78 9 9 PHE HE1 H 6.602 0.005 3 79 9 9 PHE HE2 H 6.602 0.005 3 80 9 9 PHE HZ H 6.357 0.002 1 81 9 9 PHE C C 173.925 . 1 82 9 9 PHE CA C 56.271 0.03 1 83 9 9 PHE CB C 39.567 . 1 84 9 9 PHE CD1 C 132.032 . 3 85 9 9 PHE CD2 C 132.032 . 3 86 9 9 PHE CE1 C 129.881 . 3 87 9 9 PHE CE2 C 129.881 . 3 88 9 9 PHE CZ C 128.256 . 1 89 9 9 PHE N N 128.906 . 1 90 10 10 GLU H H 8.749 . 1 91 10 10 GLU HA H 3.204 0.003 1 92 10 10 GLU HB2 H 1.244 0.003 2 93 10 10 GLU HB3 H 1.583 0.003 2 94 10 10 GLU HG2 H 1.111 0.003 2 95 10 10 GLU HG3 H 0.606 0.002 2 96 10 10 GLU C C 175.157 . 1 97 10 10 GLU CA C 56.779 0.043 1 98 10 10 GLU CB C 26.449 0.046 1 99 10 10 GLU CG C 34.886 0.011 1 100 10 10 GLU N N 126.509 . 1 101 11 11 LYS H H 7.931 . 1 102 11 11 LYS HA H 3.403 0.003 1 103 11 11 LYS HB2 H 1.954 0.002 2 104 11 11 LYS HB3 H 2.174 0.006 2 105 11 11 LYS HG2 H 1.190 0.005 2 106 11 11 LYS HG3 H 1.190 0.004 2 107 11 11 LYS HD2 H 1.627 0.01 2 108 11 11 LYS HD3 H 1.557 0.006 2 109 11 11 LYS HE2 H 2.889 0.003 2 110 11 11 LYS HE3 H 2.888 0.002 2 111 11 11 LYS C C 175.543 . 1 112 11 11 LYS CA C 58.554 0.013 1 113 11 11 LYS CB C 30.177 0.028 1 114 11 11 LYS CG C 25.704 0.052 1 115 11 11 LYS CD C 29.138 0.022 1 116 11 11 LYS CE C 41.902 0.064 1 117 11 11 LYS N N 105.729 . 1 118 12 12 VAL H H 7.901 . 1 119 12 12 VAL HA H 4.417 0.002 1 120 12 12 VAL HB H 2.546 0.003 1 121 12 12 VAL HG1 H 1.484 0.002 2 122 12 12 VAL HG2 H 1.132 0.005 2 123 12 12 VAL C C 175.120 . 1 124 12 12 VAL CA C 61.772 0.053 1 125 12 12 VAL CB C 34.281 0.024 1 126 12 12 VAL CG1 C 22.551 0.022 2 127 12 12 VAL CG2 C 22.205 0.043 2 128 12 12 VAL N N 123.753 . 1 129 13 13 SER H H 8.876 . 1 130 13 13 SER HA H 4.627 0.001 1 131 13 13 SER HB2 H 3.989 0.001 2 132 13 13 SER HB3 H 4.033 0.005 2 133 13 13 SER C C 175.339 . 1 134 13 13 SER CA C 59.813 0.053 1 135 13 13 SER CB C 63.763 0.031 1 136 13 13 SER N N 121.941 . 1 137 14 14 GLY H H 8.277 . 1 138 14 14 GLY HA2 H 4.178 0.002 2 139 14 14 GLY HA3 H 4.345 0.001 2 140 14 14 GLY C C 172.742 . 1 141 14 14 GLY CA C 46.520 0.004 1 142 14 14 GLY N N 113.199 . 1 143 15 15 ILE H H 8.298 . 1 144 15 15 ILE HA H 4.810 0.002 1 145 15 15 ILE HB H 1.632 0.005 1 146 15 15 ILE HG12 H 1.095 0.002 2 147 15 15 ILE HG13 H 1.368 0.003 2 148 15 15 ILE HG2 H 0.778 0.002 1 149 15 15 ILE HD1 H 0.774 0.001 1 150 15 15 ILE C C 175.370 . 1 151 15 15 ILE CA C 59.320 0.018 1 152 15 15 ILE CB C 41.606 0.022 1 153 15 15 ILE CG1 C 27.413 0.015 1 154 15 15 ILE CG2 C 17.369 0.045 1 155 15 15 ILE CD1 C 11.981 0.021 1 156 15 15 ILE N N 123.240 . 1 157 16 16 ILE H H 9.428 . 1 158 16 16 ILE HA H 5.000 0.008 1 159 16 16 ILE HB H 1.627 0.006 1 160 16 16 ILE HG12 H 0.779 0.005 2 161 16 16 ILE HG13 H 1.543 0.008 2 162 16 16 ILE HG2 H 0.795 0.003 1 163 16 16 ILE HD1 H 0.134 0.009 1 164 16 16 ILE C C 173.119 . 1 165 16 16 ILE CA C 59.755 0.07 1 166 16 16 ILE CB C 41.868 0.056 1 167 16 16 ILE CG1 C 29.805 0.033 1 168 16 16 ILE CG2 C 16.567 0.031 1 169 16 16 ILE CD1 C 13.926 0.039 1 170 16 16 ILE N N 127.865 . 1 171 17 17 ALA H H 8.966 . 1 172 17 17 ALA HA H 5.074 0.005 1 173 17 17 ALA HB H 1.353 0.002 1 174 17 17 ALA C C 176.203 . 1 175 17 17 ALA CA C 51.391 0.074 1 176 17 17 ALA CB C 22.190 0.018 1 177 17 17 ALA N N 127.742 . 1 178 18 18 ILE H H 8.672 . 1 179 18 18 ILE HA H 4.621 0.003 1 180 18 18 ILE HB H 1.800 0.005 1 181 18 18 ILE HG12 H 1.535 0.005 2 182 18 18 ILE HG13 H 0.877 0.003 2 183 18 18 ILE HG2 H 0.694 0.003 1 184 18 18 ILE HD1 H 0.803 0.004 1 185 18 18 ILE C C 174.306 . 1 186 18 18 ILE CA C 60.500 0.03 1 187 18 18 ILE CB C 39.147 0.062 1 188 18 18 ILE CG1 C 28.753 0.031 1 189 18 18 ILE CG2 C 18.060 0.027 1 190 18 18 ILE CD1 C 14.865 0.024 1 191 18 18 ILE N N 122.269 . 1 192 19 19 ASN H H 9.350 . 1 193 19 19 ASN HA H 5.062 0.002 1 194 19 19 ASN HB2 H 3.107 0.005 2 195 19 19 ASN HB3 H 2.734 0.003 2 196 19 19 ASN HD21 H 6.844 . 1 197 19 19 ASN HD22 H 7.688 . 1 198 19 19 ASN C C 174.730 . 1 199 19 19 ASN CA C 51.729 0.015 1 200 19 19 ASN CB C 39.496 0.04 1 201 19 19 ASN N N 127.575 . 1 202 19 19 ASN ND2 N 110.812 . 1 203 20 20 GLU H H 9.037 . 1 204 20 20 GLU HA H 4.677 0.002 1 205 20 20 GLU HB2 H 2.394 0.004 2 206 20 20 GLU HB3 H 2.000 0.005 2 207 20 20 GLU HG2 H 2.080 0.004 2 208 20 20 GLU HG3 H 2.196 0.003 2 209 20 20 GLU C C 176.091 . 1 210 20 20 GLU CA C 55.802 0.043 1 211 20 20 GLU CB C 30.672 0.031 1 212 20 20 GLU CG C 38.538 0.014 1 213 20 20 GLU N N 121.547 . 1 214 21 21 ASP H H 8.706 . 1 215 21 21 ASP HA H 4.629 0.003 1 216 21 21 ASP HB2 H 2.886 0.003 2 217 21 21 ASP HB3 H 2.812 0.004 2 218 21 21 ASP C C 175.651 . 1 219 21 21 ASP CA C 55.499 0.044 1 220 21 21 ASP CB C 40.550 0.052 1 221 21 21 ASP N N 121.086 . 1 222 22 22 VAL H H 6.819 . 1 223 22 22 VAL HA H 4.316 0.001 1 224 22 22 VAL HB H 2.005 0.001 1 225 22 22 VAL HG1 H 0.830 0.003 2 226 22 22 VAL HG2 H 0.778 0.002 2 227 22 22 VAL C C 173.407 . 1 228 22 22 VAL CA C 59.153 0.028 1 229 22 22 VAL CB C 34.029 0.008 1 230 22 22 VAL CG1 C 17.995 0.02 2 231 22 22 VAL CG2 C 21.240 0.012 2 232 22 22 VAL N N 113.108 . 1 233 23 23 SER H H 8.032 . 1 234 23 23 SER HA H 4.735 0.002 1 235 23 23 SER HB2 H 3.733 0.001 2 236 23 23 SER HB3 H 3.605 0.003 2 237 23 23 SER CA C 53.848 0.036 1 238 23 23 SER CB C 64.810 0.027 1 239 23 23 SER N N 115.009 . 1 240 24 24 PRO HA H 4.784 0.003 1 241 24 24 PRO HB2 H 1.856 0.005 2 242 24 24 PRO HB3 H 2.208 0.004 2 243 24 24 PRO HG2 H 1.844 0.005 2 244 24 24 PRO HG3 H 1.788 0.003 2 245 24 24 PRO HD2 H 3.480 0.005 1 246 24 24 PRO HD3 H 3.480 0.005 1 247 24 24 PRO C C 174.825 . 1 248 24 24 PRO CA C 62.848 0.023 1 249 24 24 PRO CB C 34.801 0.052 1 250 24 24 PRO CG C 26.010 0.036 1 251 24 24 PRO CD C 49.769 0.023 1 252 25 25 ALA H H 8.013 . 1 253 25 25 ALA HA H 4.515 0.002 1 254 25 25 ALA HB H 1.545 0.002 1 255 25 25 ALA C C 175.878 . 1 256 25 25 ALA CA C 52.608 0.019 1 257 25 25 ALA CB C 20.454 0.019 1 258 25 25 ALA N N 120.477 . 1 259 26 26 GLU H H 7.821 . 1 260 26 26 GLU HA H 5.071 0.003 1 261 26 26 GLU HB2 H 1.803 0.004 2 262 26 26 GLU HB3 H 1.724 0.005 2 263 26 26 GLU HG2 H 2.385 0.003 2 264 26 26 GLU HG3 H 2.016 0.003 2 265 26 26 GLU C C 174.599 . 1 266 26 26 GLU CA C 53.987 0.053 1 267 26 26 GLU CB C 34.265 0.031 1 268 26 26 GLU CG C 35.688 0.071 1 269 26 26 GLU N N 115.417 . 1 270 27 27 LEU H H 8.863 . 1 271 27 27 LEU HA H 5.038 0.004 1 272 27 27 LEU HB2 H 1.656 0.007 2 273 27 27 LEU HB3 H 1.384 0.006 2 274 27 27 LEU HG H 1.394 0.008 1 275 27 27 LEU HD1 H 0.590 0.006 2 276 27 27 LEU HD2 H 0.675 0.008 2 277 27 27 LEU C C 174.704 . 1 278 27 27 LEU CA C 53.757 0.027 1 279 27 27 LEU CB C 45.646 0.032 1 280 27 27 LEU CG C 27.265 0.031 1 281 27 27 LEU CD1 C 27.196 0.008 2 282 27 27 LEU CD2 C 25.949 0.039 2 283 27 27 LEU N N 124.622 . 1 284 28 28 THR H H 9.276 . 1 285 28 28 THR HA H 5.152 0.003 1 286 28 28 THR HB H 3.956 0.002 1 287 28 28 THR HG2 H 1.120 0.003 1 288 28 28 THR C C 172.573 . 1 289 28 28 THR CA C 61.452 0.036 1 290 28 28 THR CB C 71.480 0.02 1 291 28 28 THR CG2 C 21.893 0.038 1 292 28 28 THR N N 121.755 . 1 293 29 29 TRP H H 9.383 . 1 294 29 29 TRP HA H 5.448 0.007 1 295 29 29 TRP HB2 H 3.169 0.008 2 296 29 29 TRP HB3 H 2.821 0.006 2 297 29 29 TRP HD1 H 6.667 0.003 1 298 29 29 TRP HE1 H 9.485 . 1 299 29 29 TRP HE3 H 7.293 . 1 300 29 29 TRP HZ2 H 7.641 0.007 1 301 29 29 TRP HZ3 H 6.882 . 1 302 29 29 TRP HH2 H 7.108 0.005 1 303 29 29 TRP C C 173.881 . 1 304 29 29 TRP CA C 55.790 0.027 1 305 29 29 TRP CB C 32.330 0.016 1 306 29 29 TRP CD1 C 124.496 0.0 1 307 29 29 TRP CZ2 C 114.833 0.04 1 308 29 29 TRP CH2 C 124.597 0.031 1 309 29 29 TRP N N 128.764 . 1 310 29 29 TRP NE1 N 126.258 . 1 311 30 30 ARG H H 7.579 . 1 312 30 30 ARG HA H 4.807 0.003 1 313 30 30 ARG HB2 H 1.431 0.006 2 314 30 30 ARG HB3 H 1.542 0.005 2 315 30 30 ARG HG2 H 1.443 0.005 2 316 30 30 ARG HG3 H 1.604 0.007 2 317 30 30 ARG HD2 H 3.099 0.002 2 318 30 30 ARG HD3 H 3.036 0.003 2 319 30 30 ARG HE H 7.113 . 1 320 30 30 ARG C C 174.712 . 1 321 30 30 ARG CA C 53.468 0.045 1 322 30 30 ARG CB C 33.818 0.017 1 323 30 30 ARG CG C 27.324 0.026 1 324 30 30 ARG CD C 43.328 0.039 1 325 30 30 ARG N N 126.417 . 1 326 30 30 ARG NE N 84.731 . 1 327 31 31 SER H H 8.078 . 1 328 31 31 SER HA H 4.480 0.005 1 329 31 31 SER HB2 H 3.877 0.003 1 330 31 31 SER HB3 H 3.877 0.003 1 331 31 31 SER C C 176.360 . 1 332 31 31 SER CA C 58.070 . 1 333 31 31 SER CB C 64.272 . 1 334 31 31 SER N N 118.415 . 1 335 32 32 THR H H 8.520 . 1 336 32 32 THR HA H 3.847 0.001 1 337 32 32 THR HB H 4.121 0.002 1 338 32 32 THR HG2 H 1.225 0.001 1 339 32 32 THR C C 175.602 . 1 340 32 32 THR CA C 66.265 0.012 1 341 32 32 THR CB C 68.557 0.026 1 342 32 32 THR CG2 C 22.208 0.056 1 343 32 32 THR N N 119.175 . 1 344 33 33 ASP H H 8.223 . 1 345 33 33 ASP HA H 4.617 0.002 1 346 33 33 ASP HB2 H 2.822 0.002 2 347 33 33 ASP HB3 H 2.717 0.0 2 348 33 33 ASP C C 177.056 . 1 349 33 33 ASP CA C 54.225 0.021 1 350 33 33 ASP CB C 40.878 0.05 1 351 33 33 ASP N N 117.286 . 1 352 34 34 GLY H H 7.914 . 1 353 34 34 GLY HA2 H 4.129 0.002 2 354 34 34 GLY HA3 H 3.521 0.008 2 355 34 34 GLY C C 173.762 . 1 356 34 34 GLY CA C 45.399 0.051 1 357 34 34 GLY N N 109.197 . 1 358 35 35 ASP H H 8.238 . 1 359 35 35 ASP HA H 4.519 0.003 1 360 35 35 ASP HB2 H 2.751 0.001 2 361 35 35 ASP HB3 H 2.677 0.001 2 362 35 35 ASP C C 175.366 . 1 363 35 35 ASP CA C 54.860 0.038 1 364 35 35 ASP CB C 40.973 0.043 1 365 35 35 ASP N N 118.081 . 1 366 36 36 LYS H H 7.749 . 1 367 36 36 LYS HA H 4.834 0.003 1 368 36 36 LYS HB2 H 1.936 0.004 2 369 36 36 LYS HB3 H 2.202 0.002 2 370 36 36 LYS HG2 H 1.628 0.004 2 371 36 36 LYS HG3 H 1.741 0.004 2 372 36 36 LYS HD2 H 1.993 0.004 1 373 36 36 LYS HD3 H 1.993 0.004 1 374 36 36 LYS HE2 H 3.192 0.004 2 375 36 36 LYS HE3 H 3.193 0.004 2 376 36 36 LYS C C 174.568 . 1 377 36 36 LYS CA C 55.536 0.025 1 378 36 36 LYS CB C 35.779 0.056 1 379 36 36 LYS CG C 25.369 0.027 1 380 36 36 LYS CD C 29.603 0.012 1 381 36 36 LYS CE C 42.223 0.012 1 382 36 36 LYS N N 120.362 . 1 383 37 37 VAL H H 8.526 . 1 384 37 37 VAL HA H 5.271 0.003 1 385 37 37 VAL HB H 2.035 0.002 1 386 37 37 VAL HG1 H 0.922 0.004 2 387 37 37 VAL HG2 H 0.922 0.004 2 388 37 37 VAL C C 175.209 . 1 389 37 37 VAL CA C 60.263 0.031 1 390 37 37 VAL CB C 35.983 0.034 1 391 37 37 VAL CG1 C 20.927 0.028 1 392 37 37 VAL CG2 C 20.927 0.028 1 393 37 37 VAL N N 121.758 . 1 394 38 38 HIS H H 9.633 . 1 395 38 38 HIS HA H 5.021 0.001 1 396 38 38 HIS HB2 H 2.833 . 2 397 38 38 HIS HB3 H 2.762 . 2 398 38 38 HIS C C 173.116 . 1 399 38 38 HIS CA C 55.808 0.056 1 400 38 38 HIS CB C 32.983 . 1 401 38 38 HIS N N 126.087 . 1 402 39 39 THR H H 8.415 . 1 403 39 39 THR HA H 5.155 0.004 1 404 39 39 THR HB H 3.766 0.004 1 405 39 39 THR HG2 H 0.994 0.003 1 406 39 39 THR C C 173.102 . 1 407 39 39 THR CA C 61.637 0.048 1 408 39 39 THR CB C 70.716 0.05 1 409 39 39 THR CG2 C 21.662 0.04 1 410 39 39 THR N N 124.455 . 1 411 40 40 VAL H H 9.387 . 1 412 40 40 VAL HA H 3.953 0.002 1 413 40 40 VAL HB H 1.836 0.003 1 414 40 40 VAL HG1 H 0.358 0.005 2 415 40 40 VAL HG2 H 0.349 0.007 2 416 40 40 VAL C C 174.693 . 1 417 40 40 VAL CA C 60.348 0.03 1 418 40 40 VAL CB C 34.274 0.01 1 419 40 40 VAL CG1 C 21.281 0.021 2 420 40 40 VAL CG2 C 19.966 0.031 2 421 40 40 VAL N N 126.066 . 1 422 41 41 VAL H H 9.021 . 1 423 41 41 VAL HA H 3.988 0.004 1 424 41 41 VAL HB H 2.031 0.003 1 425 41 41 VAL HG1 H 1.018 0.006 2 426 41 41 VAL HG2 H 0.948 0.002 2 427 41 41 VAL C C 179.424 . 1 428 41 41 VAL CA C 63.744 0.048 1 429 41 41 VAL CB C 30.951 0.024 1 430 41 41 VAL CG1 C 22.035 0.032 2 431 41 41 VAL CG2 C 21.259 0.027 2 432 41 41 VAL N N 129.775 . 1 433 42 42 LEU H H 9.147 . 1 434 42 42 LEU HA H 3.973 0.005 1 435 42 42 LEU HB2 H 1.825 0.004 2 436 42 42 LEU HB3 H 1.455 0.002 2 437 42 42 LEU HG H 1.710 0.004 1 438 42 42 LEU HD1 H 0.751 0.004 2 439 42 42 LEU HD2 H 0.701 0.004 2 440 42 42 LEU C C 176.259 . 1 441 42 42 LEU CA C 58.643 0.061 1 442 42 42 LEU CB C 40.828 0.068 1 443 42 42 LEU CG C 27.339 0.064 1 444 42 42 LEU CD1 C 26.457 0.025 2 445 42 42 LEU CD2 C 23.006 0.012 2 446 42 42 LEU N N 129.645 . 1 447 43 43 SER H H 7.006 . 1 448 43 43 SER HA H 4.310 0.001 1 449 43 43 SER HB2 H 3.883 0.003 2 450 43 43 SER HB3 H 3.884 0.003 2 451 43 43 SER C C 175.263 . 1 452 43 43 SER CA C 59.620 . 1 453 43 43 SER CB C 61.543 . 1 454 43 43 SER N N 110.158 . 1 455 44 44 THR H H 7.571 . 1 456 44 44 THR HA H 4.504 0.003 1 457 44 44 THR HB H 4.661 0.002 1 458 44 44 THR HG2 H 1.205 0.001 1 459 44 44 THR C C 173.489 . 1 460 44 44 THR CA C 62.024 0.01 1 461 44 44 THR CB C 69.805 0.014 1 462 44 44 THR CG2 C 21.048 0.034 1 463 44 44 THR N N 110.206 . 1 464 45 45 ILE H H 6.975 . 1 465 45 45 ILE HA H 4.267 0.001 1 466 45 45 ILE HB H 2.255 0.004 1 467 45 45 ILE HG12 H 1.739 0.004 2 468 45 45 ILE HG13 H 1.099 0.007 2 469 45 45 ILE HG2 H 0.901 0.003 1 470 45 45 ILE HD1 H 0.577 0.003 1 471 45 45 ILE C C 174.103 . 1 472 45 45 ILE CA C 57.970 0.017 1 473 45 45 ILE CB C 36.560 0.007 1 474 45 45 ILE CG1 C 27.081 0.021 1 475 45 45 ILE CG2 C 19.003 0.037 1 476 45 45 ILE CD1 C 8.791 0.01 1 477 45 45 ILE N N 120.322 . 1 478 46 46 ASP H H 9.262 . 1 479 46 46 ASP HA H 4.711 0.005 1 480 46 46 ASP HB2 H 2.513 0.006 2 481 46 46 ASP HB3 H 2.434 0.004 2 482 46 46 ASP C C 175.431 . 1 483 46 46 ASP CA C 54.833 0.027 1 484 46 46 ASP CB C 44.535 0.025 1 485 46 46 ASP N N 126.492 . 1 486 47 47 LYS H H 7.572 . 1 487 47 47 LYS HA H 4.707 0.005 1 488 47 47 LYS HB2 H 1.735 0.002 2 489 47 47 LYS HB3 H 1.616 0.002 2 490 47 47 LYS HG2 H 1.289 0.005 1 491 47 47 LYS HG3 H 1.289 0.005 1 492 47 47 LYS HD2 H 1.693 0.003 2 493 47 47 LYS HD3 H 1.611 0.002 2 494 47 47 LYS HE2 H 2.927 0.002 2 495 47 47 LYS HE3 H 2.876 0.009 2 496 47 47 LYS C C 172.673 . 1 497 47 47 LYS CA C 54.821 0.056 1 498 47 47 LYS CB C 36.609 0.037 1 499 47 47 LYS CG C 24.543 0.029 1 500 47 47 LYS CD C 29.643 0.028 1 501 47 47 LYS CE C 42.061 0.027 1 502 47 47 LYS N N 112.726 . 1 503 48 48 LEU H H 9.013 . 1 504 48 48 LEU HA H 5.051 0.005 1 505 48 48 LEU HB2 H 1.187 0.007 2 506 48 48 LEU HB3 H 1.875 0.008 2 507 48 48 LEU HG H 1.464 0.008 1 508 48 48 LEU HD1 H 1.013 0.005 2 509 48 48 LEU HD2 H 0.855 0.005 2 510 48 48 LEU C C 173.965 . 1 511 48 48 LEU CA C 53.020 0.048 1 512 48 48 LEU CB C 45.564 0.04 1 513 48 48 LEU CG C 27.620 0.017 1 514 48 48 LEU CD1 C 24.503 0.045 2 515 48 48 LEU CD2 C 27.103 0.032 2 516 48 48 LEU N N 124.840 . 1 517 49 49 GLN H H 9.260 . 1 518 49 49 GLN HA H 5.518 0.004 1 519 49 49 GLN HB2 H 1.913 0.018 1 520 49 49 GLN HB3 H 1.913 0.018 1 521 49 49 GLN HG2 H 2.442 0.009 2 522 49 49 GLN HG3 H 1.912 0.006 2 523 49 49 GLN HE21 H 7.810 . 1 524 49 49 GLN HE22 H 6.939 . 1 525 49 49 GLN C C 174.700 . 1 526 49 49 GLN CA C 53.599 0.009 1 527 49 49 GLN CB C 34.026 . 1 528 49 49 GLN CG C 33.756 0.042 1 529 49 49 GLN N N 121.648 . 1 530 49 49 GLN NE2 N 112.398 . 1 531 50 50 ALA H H 9.286 . 1 532 50 50 ALA HA H 5.747 0.004 1 533 50 50 ALA HB H 1.381 0.002 1 534 50 50 ALA C C 177.167 . 1 535 50 50 ALA CA C 50.592 0.029 1 536 50 50 ALA CB C 24.363 0.039 1 537 50 50 ALA N N 122.020 . 1 538 51 51 THR H H 8.340 . 1 539 51 51 THR HA H 4.735 0.003 1 540 51 51 THR HB H 4.237 0.004 1 541 51 51 THR HG2 H 0.838 0.008 1 542 51 51 THR CA C 59.228 0.038 1 543 51 51 THR CB C 67.954 0.04 1 544 51 51 THR CG2 C 23.448 0.048 1 545 51 51 THR N N 114.222 . 1 546 52 52 PRO HA H 4.570 0.002 1 547 52 52 PRO HB2 H 2.012 0.003 2 548 52 52 PRO HB3 H 2.402 0.004 2 549 52 52 PRO HG2 H 2.011 0.008 2 550 52 52 PRO HG3 H 1.957 0.006 2 551 52 52 PRO C C 178.621 . 1 552 52 52 PRO CA C 62.428 0.014 1 553 52 52 PRO CB C 32.719 0.05 1 554 52 52 PRO CG C 27.537 0.039 1 555 52 52 PRO CD C 51.275 . 1 556 53 53 ALA H H 9.109 . 1 557 53 53 ALA HA H 4.055 0.001 1 558 53 53 ALA HB H 1.444 0.004 1 559 53 53 ALA C C 177.578 . 1 560 53 53 ALA CA C 54.820 0.028 1 561 53 53 ALA CB C 17.857 0.079 1 562 53 53 ALA N N 126.566 . 1 563 54 54 SER H H 7.595 . 1 564 54 54 SER HA H 4.235 0.003 1 565 54 54 SER HB2 H 4.055 0.001 2 566 54 54 SER HB3 H 3.804 0.004 2 567 54 54 SER C C 174.838 . 1 568 54 54 SER CA C 58.116 0.019 1 569 54 54 SER CB C 63.021 0.025 1 570 54 54 SER N N 107.184 . 1 571 55 55 SER H H 7.613 . 1 572 55 55 SER HA H 4.484 0.003 1 573 55 55 SER HB2 H 3.953 0.007 2 574 55 55 SER HB3 H 3.873 0.005 2 575 55 55 SER C C 174.833 . 1 576 55 55 SER CA C 57.510 0.004 1 577 55 55 SER CB C 64.121 0.058 1 578 55 55 SER N N 117.098 . 1 579 56 56 GLU H H 8.849 . 1 580 56 56 GLU HA H 4.129 0.009 1 581 56 56 GLU HB2 H 2.185 0.016 2 582 56 56 GLU HB3 H 1.987 0.001 2 583 56 56 GLU HG2 H 2.282 0.009 2 584 56 56 GLU HG3 H 2.394 0.007 2 585 56 56 GLU C C 177.852 . 1 586 56 56 GLU CA C 57.612 0.052 1 587 56 56 GLU CB C 29.424 0.042 1 588 56 56 GLU CG C 36.199 0.047 1 589 56 56 GLU N N 125.258 . 1 590 57 57 LYS H H 8.060 . 1 591 57 57 LYS HA H 4.299 0.003 1 592 57 57 LYS HB2 H 1.753 0.005 2 593 57 57 LYS HB3 H 1.660 0.007 2 594 57 57 LYS HG2 H 1.454 0.005 2 595 57 57 LYS HG3 H 1.394 0.004 2 596 57 57 LYS HD2 H 1.570 0.003 2 597 57 57 LYS HD3 H 1.632 0.011 2 598 57 57 LYS HE2 H 2.944 0.003 2 599 57 57 LYS HE3 H 2.943 0.003 2 600 57 57 LYS C C 175.699 . 1 601 57 57 LYS CA C 55.645 0.041 1 602 57 57 LYS CB C 33.270 0.035 1 603 57 57 LYS CG C 25.286 0.062 1 604 57 57 LYS CD C 28.758 0.029 1 605 57 57 LYS CE C 42.052 0.051 1 606 57 57 LYS N N 119.058 . 1 607 58 58 MET H H 8.828 . 1 608 58 58 MET HA H 4.345 0.004 1 609 58 58 MET HB2 H 2.448 0.005 2 610 58 58 MET HB3 H 2.133 0.005 2 611 58 58 MET HG2 H 2.285 . 2 612 58 58 MET HG3 H 2.038 . 2 613 58 58 MET HE H 2.138 0.002 1 614 58 58 MET C C 174.213 . 1 615 58 58 MET CA C 55.170 0.025 1 616 58 58 MET CB C 35.330 0.012 1 617 58 58 MET CE C 19.120 0.033 1 618 58 58 MET N N 123.967 . 1 619 59 59 MET H H 8.528 . 1 620 59 59 MET HA H 5.905 0.005 1 621 59 59 MET HB2 H 1.993 0.008 2 622 59 59 MET HB3 H 2.294 0.011 2 623 59 59 MET HG2 H 2.859 0.007 2 624 59 59 MET HG3 H 2.389 0.008 2 625 59 59 MET HE H 1.873 0.004 1 626 59 59 MET C C 174.521 . 1 627 59 59 MET CA C 55.038 0.022 1 628 59 59 MET CB C 39.549 0.035 1 629 59 59 MET CG C 32.674 0.064 1 630 59 59 MET CE C 17.777 0.028 1 631 59 59 MET N N 120.929 . 1 632 60 60 LEU H H 9.052 . 1 633 60 60 LEU HA H 5.665 0.004 1 634 60 60 LEU HB2 H 1.900 0.005 2 635 60 60 LEU HB3 H 1.660 0.003 2 636 60 60 LEU HG H 1.936 0.006 1 637 60 60 LEU HD1 H 0.891 0.003 2 638 60 60 LEU HD2 H 1.104 0.002 2 639 60 60 LEU C C 175.763 . 1 640 60 60 LEU CA C 53.185 0.031 1 641 60 60 LEU CB C 47.561 0.056 1 642 60 60 LEU CG C 26.826 0.091 1 643 60 60 LEU CD1 C 25.925 0.021 2 644 60 60 LEU CD2 C 24.671 0.033 2 645 60 60 LEU N N 117.623 . 1 646 61 61 ARG H H 9.180 . 1 647 61 61 ARG HA H 5.471 0.006 1 648 61 61 ARG HB2 H 1.345 0.004 2 649 61 61 ARG HB3 H 0.956 0.005 2 650 61 61 ARG HG2 H 1.463 . 1 651 61 61 ARG HG3 H 1.463 . 1 652 61 61 ARG HD2 H 3.107 0.002 1 653 61 61 ARG HD3 H 3.107 0.002 1 654 61 61 ARG C C 173.286 . 1 655 61 61 ARG CA C 54.931 0.052 1 656 61 61 ARG CB C 35.335 0.031 1 657 61 61 ARG CD C 43.280 . 1 658 61 61 ARG N N 120.407 . 1 659 62 62 LEU H H 9.203 . 1 660 62 62 LEU HA H 5.198 0.006 1 661 62 62 LEU HB2 H 1.739 0.007 2 662 62 62 LEU HB3 H 1.853 0.009 2 663 62 62 LEU HG H 1.847 0.003 1 664 62 62 LEU HD1 H 1.030 0.003 2 665 62 62 LEU HD2 H 0.957 0.005 2 666 62 62 LEU C C 175.447 . 1 667 62 62 LEU CA C 54.408 0.037 1 668 62 62 LEU CB C 43.433 0.013 1 669 62 62 LEU CG C 29.255 0.059 1 670 62 62 LEU CD1 C 27.519 0.011 2 671 62 62 LEU CD2 C 25.494 0.022 2 672 62 62 LEU N N 126.471 . 1 673 63 63 ILE H H 8.983 . 1 674 63 63 ILE HA H 4.697 0.005 1 675 63 63 ILE HB H 1.904 0.006 1 676 63 63 ILE HG12 H 1.263 0.002 2 677 63 63 ILE HG13 H 0.983 0.005 2 678 63 63 ILE HG2 H 1.049 0.002 1 679 63 63 ILE HD1 H 0.614 0.002 1 680 63 63 ILE C C 176.525 . 1 681 63 63 ILE CA C 59.676 0.015 1 682 63 63 ILE CB C 38.705 0.058 1 683 63 63 ILE CG1 C 27.281 0.032 1 684 63 63 ILE CG2 C 17.446 0.04 1 685 63 63 ILE CD1 C 11.729 0.017 1 686 63 63 ILE N N 123.282 . 1 687 64 64 GLY H H 9.372 . 1 688 64 64 GLY HA2 H 3.962 . 2 689 64 64 GLY HA3 H 4.006 0.001 2 690 64 64 GLY C C 172.300 . 1 691 64 64 GLY CA C 45.662 . 1 692 64 64 GLY N N 115.647 . 1 693 65 65 LYS H H 8.289 . 1 694 65 65 LYS HA H 4.306 0.004 1 695 65 65 LYS HB2 H 1.882 0.002 2 696 65 65 LYS HB3 H 1.610 0.003 2 697 65 65 LYS HG2 H 1.261 0.006 2 698 65 65 LYS HG3 H 1.416 0.004 2 699 65 65 LYS HD2 H 1.691 0.003 2 700 65 65 LYS HD3 H 1.610 0.002 2 701 65 65 LYS HE2 H 2.935 0.006 2 702 65 65 LYS HE3 H 2.865 0.002 2 703 65 65 LYS C C 177.404 . 1 704 65 65 LYS CA C 56.501 0.026 1 705 65 65 LYS CB C 34.418 0.036 1 706 65 65 LYS CG C 26.113 0.044 1 707 65 65 LYS CD C 29.623 0.035 1 708 65 65 LYS CE C 42.045 0.042 1 709 65 65 LYS N N 119.107 . 1 710 66 66 VAL H H 8.607 . 1 711 66 66 VAL HA H 4.079 0.003 1 712 66 66 VAL HB H 1.964 0.004 1 713 66 66 VAL HG1 H 0.834 0.002 2 714 66 66 VAL HG2 H 0.899 0.002 2 715 66 66 VAL C C 175.253 . 1 716 66 66 VAL CA C 62.136 0.027 1 717 66 66 VAL CB C 33.284 0.02 1 718 66 66 VAL CG1 C 21.048 0.051 2 719 66 66 VAL CG2 C 21.274 0.03 2 720 66 66 VAL N N 122.231 . 1 721 67 67 ASP H H 8.457 . 1 722 67 67 ASP HA H 4.699 0.003 1 723 67 67 ASP HB2 H 2.829 0.003 2 724 67 67 ASP HB3 H 2.584 0.001 2 725 67 67 ASP C C 176.601 . 1 726 67 67 ASP CA C 53.058 0.032 1 727 67 67 ASP CB C 40.872 0.039 1 728 67 67 ASP N N 125.538 . 1 729 68 68 GLU H H 8.712 . 1 730 68 68 GLU HA H 4.124 0.002 1 731 68 68 GLU HB2 H 2.147 . 2 732 68 68 GLU HB3 H 1.952 . 2 733 68 68 GLU HG2 H 2.209 . 2 734 68 68 GLU HG3 H 2.322 . 2 735 68 68 GLU C C 177.344 . 1 736 68 68 GLU CA C 57.635 0.076 1 737 68 68 GLU CB C 29.680 . 1 738 68 68 GLU CG C 36.350 . 1 739 68 68 GLU N N 124.433 . 1 740 69 69 SER H H 8.467 . 1 741 69 69 SER HA H 4.328 0.001 1 742 69 69 SER HB2 H 3.989 0.004 2 743 69 69 SER HB3 H 3.934 0.0 2 744 69 69 SER C C 175.180 . 1 745 69 69 SER CA C 60.146 0.034 1 746 69 69 SER CB C 63.383 0.027 1 747 69 69 SER N N 115.596 . 1 748 70 70 LYS H H 7.675 . 1 749 70 70 LYS HA H 4.406 0.003 1 750 70 70 LYS HB2 H 1.935 0.003 2 751 70 70 LYS HB3 H 1.759 0.008 2 752 70 70 LYS HG2 H 1.355 0.005 2 753 70 70 LYS HG3 H 1.466 0.004 2 754 70 70 LYS HD2 H 1.672 0.011 2 755 70 70 LYS HD3 H 1.670 0.011 2 756 70 70 LYS HE2 H 2.997 0.004 2 757 70 70 LYS HE3 H 2.997 0.004 2 758 70 70 LYS C C 176.165 . 1 759 70 70 LYS CA C 55.410 0.011 1 760 70 70 LYS CB C 32.500 0.039 1 761 70 70 LYS CG C 24.926 0.06 1 762 70 70 LYS CD C 28.773 0.059 1 763 70 70 LYS CE C 42.124 0.069 1 764 70 70 LYS N N 121.738 . 1 765 71 71 LYS H H 7.739 . 1 766 71 71 LYS HA H 4.408 0.001 1 767 71 71 LYS HB2 H 1.757 0.008 2 768 71 71 LYS HB3 H 1.804 0.008 2 769 71 71 LYS HG2 H 1.374 0.005 2 770 71 71 LYS HG3 H 1.467 0.004 2 771 71 71 LYS HD2 H 1.661 0.002 1 772 71 71 LYS HD3 H 1.661 0.002 1 773 71 71 LYS HE2 H 2.919 . 1 774 71 71 LYS HE3 H 2.919 . 1 775 71 71 LYS C C 176.134 . 1 776 71 71 LYS CA C 56.605 0.038 1 777 71 71 LYS CB C 33.283 0.031 1 778 71 71 LYS CG C 25.112 0.043 1 779 71 71 LYS CD C 29.287 . 1 780 71 71 LYS CE C 42.024 . 1 781 71 71 LYS N N 121.087 . 1 782 72 72 ARG H H 8.402 . 1 783 72 72 ARG HA H 4.584 0.002 1 784 72 72 ARG HB2 H 1.760 0.002 2 785 72 72 ARG HB3 H 1.881 0.002 2 786 72 72 ARG HG2 H 1.568 0.013 2 787 72 72 ARG HG3 H 1.590 0.012 2 788 72 72 ARG HD2 H 3.198 0.004 2 789 72 72 ARG HD3 H 3.198 0.004 2 790 72 72 ARG C C 175.217 . 1 791 72 72 ARG CA C 55.041 0.02 1 792 72 72 ARG CB C 32.354 0.037 1 793 72 72 ARG CG C 26.968 0.025 1 794 72 72 ARG CD C 43.279 0.026 1 795 72 72 ARG N N 122.147 . 1 796 73 73 LYS H H 8.386 . 1 797 73 73 LYS HA H 4.899 0.002 1 798 73 73 LYS HB2 H 1.722 0.002 1 799 73 73 LYS HB3 H 1.722 0.002 1 800 73 73 LYS HG2 H 1.417 0.002 2 801 73 73 LYS HG3 H 1.308 0.001 2 802 73 73 LYS HD2 H 1.620 0.005 1 803 73 73 LYS HD3 H 1.620 0.005 1 804 73 73 LYS HE2 H 2.964 0.003 2 805 73 73 LYS HE3 H 2.963 0.003 2 806 73 73 LYS C C 176.966 . 1 807 73 73 LYS CA C 55.365 0.028 1 808 73 73 LYS CB C 34.631 0.045 1 809 73 73 LYS CG C 25.230 0.008 1 810 73 73 LYS CD C 29.169 0.045 1 811 73 73 LYS CE C 41.959 0.0 1 812 73 73 LYS N N 121.242 . 1 813 74 74 ASP H H 8.559 . 1 814 74 74 ASP HA H 4.651 0.001 1 815 74 74 ASP HB2 H 3.170 0.002 2 816 74 74 ASP HB3 H 2.641 0.001 2 817 74 74 ASP C C 177.401 . 1 818 74 74 ASP CA C 52.840 0.023 1 819 74 74 ASP CB C 41.008 0.04 1 820 74 74 ASP N N 122.007 . 1 821 75 75 ASN H H 8.414 . 1 822 75 75 ASN HA H 4.535 0.001 1 823 75 75 ASN HB2 H 2.863 0.001 1 824 75 75 ASN HB3 H 2.863 0.001 1 825 75 75 ASN HD21 H 6.931 . 1 826 75 75 ASN HD22 H 7.630 . 1 827 75 75 ASN C C 175.944 . 1 828 75 75 ASN CA C 54.877 0.022 1 829 75 75 ASN CB C 38.110 0.004 1 830 75 75 ASN N N 116.263 . 1 831 75 75 ASN ND2 N 113.106 . 1 832 76 76 GLU H H 8.133 . 1 833 76 76 GLU HA H 4.393 0.001 1 834 76 76 GLU HB2 H 2.220 0.001 2 835 76 76 GLU HB3 H 1.985 0.001 2 836 76 76 GLU HG2 H 2.275 0.013 2 837 76 76 GLU HG3 H 2.269 0.002 2 838 76 76 GLU C C 176.512 . 1 839 76 76 GLU CA C 56.166 0.051 1 840 76 76 GLU CB C 30.010 0.07 1 841 76 76 GLU CG C 36.132 0.026 1 842 76 76 GLU N N 118.940 . 1 843 77 77 GLY H H 8.083 . 1 844 77 77 GLY HA2 H 4.199 0.003 2 845 77 77 GLY HA3 H 3.665 0.001 2 846 77 77 GLY C C 174.193 . 1 847 77 77 GLY CA C 45.287 0.023 1 848 77 77 GLY N N 108.056 . 1 849 78 78 ASN H H 8.537 . 1 850 78 78 ASN HA H 4.742 0.001 1 851 78 78 ASN HB2 H 2.856 0.003 2 852 78 78 ASN HB3 H 2.659 0.001 2 853 78 78 ASN HD21 H 8.226 . 1 854 78 78 ASN HD22 H 7.049 . 1 855 78 78 ASN C C 175.006 . 1 856 78 78 ASN CA C 52.827 0.018 1 857 78 78 ASN CB C 38.996 0.034 1 858 78 78 ASN N N 119.896 . 1 859 78 78 ASN ND2 N 117.172 . 1 860 79 79 GLU H H 8.674 . 1 861 79 79 GLU HA H 4.471 0.002 1 862 79 79 GLU HB2 H 1.932 0.004 2 863 79 79 GLU HB3 H 1.932 0.003 2 864 79 79 GLU HG2 H 2.146 0.003 2 865 79 79 GLU HG3 H 2.300 0.001 2 866 79 79 GLU C C 176.268 . 1 867 79 79 GLU CA C 56.610 0.05 1 868 79 79 GLU CB C 30.307 0.025 1 869 79 79 GLU CG C 36.250 0.046 1 870 79 79 GLU N N 121.648 . 1 871 80 80 VAL H H 8.554 . 1 872 80 80 VAL HA H 4.248 0.001 1 873 80 80 VAL HB H 1.960 0.002 1 874 80 80 VAL HG1 H 0.860 0.006 2 875 80 80 VAL HG2 H 0.867 0.003 2 876 80 80 VAL C C 175.537 . 1 877 80 80 VAL CA C 61.465 0.005 1 878 80 80 VAL CB C 33.553 0.063 1 879 80 80 VAL CG1 C 20.908 0.055 2 880 80 80 VAL CG2 C 20.481 0.018 2 881 80 80 VAL N N 124.083 . 1 882 81 81 VAL H H 8.390 . 1 883 81 81 VAL HA H 4.427 0.003 1 884 81 81 VAL HB H 2.035 0.002 1 885 81 81 VAL HG1 H 0.972 . 2 886 81 81 VAL HG2 H 0.976 0.006 2 887 81 81 VAL CA C 59.605 0.041 1 888 81 81 VAL CB C 32.876 0.031 1 889 81 81 VAL CG2 C 21.177 0.032 1 890 81 81 VAL N N 126.640 . 1 891 82 82 PRO HA H 4.427 0.003 1 892 82 82 PRO HB2 H 1.869 0.003 2 893 82 82 PRO HB3 H 2.274 0.001 2 894 82 82 PRO HG2 H 2.039 0.003 2 895 82 82 PRO HG3 H 1.951 0.004 2 896 82 82 PRO HD2 H 3.632 0.002 2 897 82 82 PRO HD3 H 3.853 0.002 2 898 82 82 PRO C C 176.034 . 1 899 82 82 PRO CA C 62.710 0.038 1 900 82 82 PRO CB C 32.352 0.015 1 901 82 82 PRO CG C 27.574 0.031 1 902 82 82 PRO CD C 51.159 0.032 1 903 83 83 LYS H H 8.308 . 1 904 83 83 LYS HA H 4.548 0.005 1 905 83 83 LYS HB2 H 1.678 0.005 2 906 83 83 LYS HB3 H 1.794 0.003 2 907 83 83 LYS HG2 H 1.474 0.002 2 908 83 83 LYS HG3 H 1.548 0.002 2 909 83 83 LYS HD2 H 1.639 . 1 910 83 83 LYS HD3 H 1.639 . 1 911 83 83 LYS HE2 H 2.993 0.002 2 912 83 83 LYS HE3 H 2.993 0.002 2 913 83 83 LYS CA C 53.856 0.052 1 914 83 83 LYS CB C 32.330 0.013 1 915 83 83 LYS CG C 24.869 0.019 1 916 83 83 LYS CE C 41.991 . 1 917 83 83 LYS N N 121.719 . 1 918 84 84 PRO HA H 4.296 0.003 1 919 84 84 PRO HB2 H 2.208 0.004 2 920 84 84 PRO HB3 H 1.789 0.007 2 921 84 84 PRO HG2 H 1.906 0.004 1 922 84 84 PRO HG3 H 1.906 0.004 1 923 84 84 PRO HD2 H 3.752 0.003 2 924 84 84 PRO HD3 H 3.616 0.004 2 925 84 84 PRO C C 176.773 . 1 926 84 84 PRO CA C 62.556 0.023 1 927 84 84 PRO CB C 32.618 0.052 1 928 84 84 PRO CG C 27.277 0.025 1 929 84 84 PRO CD C 50.502 0.038 1 930 85 85 GLN H H 8.464 . 1 931 85 85 GLN HA H 4.141 0.002 1 932 85 85 GLN HB2 H 1.838 0.002 2 933 85 85 GLN HB3 H 1.936 0.002 2 934 85 85 GLN HG2 H 2.360 0.001 2 935 85 85 GLN HG3 H 2.202 0.001 2 936 85 85 GLN HE21 H 6.999 . 1 937 85 85 GLN HE22 H 7.610 . 1 938 85 85 GLN C C 174.940 . 1 939 85 85 GLN CA C 56.062 0.026 1 940 85 85 GLN CB C 29.730 0.039 1 941 85 85 GLN CG C 34.097 0.012 1 942 85 85 GLN N N 121.395 . 1 943 85 85 GLN NE2 N 112.636 . 1 944 86 86 ARG H H 8.248 . 1 945 86 86 ARG HA H 5.127 0.003 1 946 86 86 ARG HB2 H 1.661 0.004 2 947 86 86 ARG HB3 H 1.335 0.007 2 948 86 86 ARG HG2 H 1.601 0.006 2 949 86 86 ARG HG3 H 1.359 0.005 2 950 86 86 ARG HD2 H 2.979 0.015 2 951 86 86 ARG HD3 H 2.960 0.012 2 952 86 86 ARG C C 175.052 . 1 953 86 86 ARG CA C 54.534 0.023 1 954 86 86 ARG CB C 33.333 0.037 1 955 86 86 ARG CG C 27.326 0.023 1 956 86 86 ARG CD C 43.648 0.047 1 957 86 86 ARG N N 121.035 . 1 958 87 87 HIS H H 8.659 . 1 959 87 87 HIS HA H 4.682 0.005 1 960 87 87 HIS HB2 H 3.256 0.01 2 961 87 87 HIS HB3 H 2.703 0.006 2 962 87 87 HIS HD2 H 6.697 0.007 1 963 87 87 HIS C C 173.558 . 1 964 87 87 HIS CA C 54.192 0.019 1 965 87 87 HIS CB C 33.054 0.004 1 966 87 87 HIS CD2 C 118.420 0.023 1 967 87 87 HIS N N 120.780 . 1 968 88 88 MET H H 8.710 . 1 969 88 88 MET HA H 5.283 0.004 1 970 88 88 MET HB2 H 1.986 0.005 2 971 88 88 MET HB3 H 1.558 0.004 2 972 88 88 MET HG2 H 2.349 0.006 2 973 88 88 MET HG3 H 2.412 0.007 2 974 88 88 MET HE H 1.974 0.004 1 975 88 88 MET C C 173.297 . 1 976 88 88 MET CA C 54.835 0.011 1 977 88 88 MET CB C 35.794 0.048 1 978 88 88 MET CG C 32.482 0.03 1 979 88 88 MET CE C 17.724 0.029 1 980 88 88 MET N N 126.780 . 1 981 89 89 PHE H H 8.969 . 1 982 89 89 PHE HA H 5.195 0.005 1 983 89 89 PHE HB2 H 2.646 0.006 2 984 89 89 PHE HB3 H 2.573 0.008 2 985 89 89 PHE HD1 H 6.817 0.003 3 986 89 89 PHE HD2 H 6.817 0.003 3 987 89 89 PHE HE1 H 6.595 0.006 3 988 89 89 PHE HE2 H 6.595 0.006 3 989 89 89 PHE HZ H 6.165 0.007 1 990 89 89 PHE C C 174.410 . 1 991 89 89 PHE CA C 56.379 0.035 1 992 89 89 PHE CB C 44.189 0.029 1 993 89 89 PHE CD1 C 131.495 0.005 3 994 89 89 PHE CD2 C 131.495 0.005 3 995 89 89 PHE CE1 C 127.896 0.0 3 996 89 89 PHE CE2 C 127.896 0.0 3 997 89 89 PHE CZ C 117.693 . 1 998 89 89 PHE N N 122.543 . 1 999 90 90 SER H H 8.657 . 1 1000 90 90 SER HA H 5.696 0.004 1 1001 90 90 SER HB2 H 3.834 0.003 2 1002 90 90 SER HB3 H 3.724 0.005 2 1003 90 90 SER C C 173.030 . 1 1004 90 90 SER CA C 56.771 0.033 1 1005 90 90 SER CB C 64.961 0.044 1 1006 90 90 SER N N 116.192 . 1 1007 91 91 PHE H H 9.001 . 1 1008 91 91 PHE HA H 4.887 0.004 1 1009 91 91 PHE HB2 H 3.322 0.005 2 1010 91 91 PHE HB3 H 2.828 0.004 2 1011 91 91 PHE HD1 H 7.487 0.005 3 1012 91 91 PHE HD2 H 7.487 0.005 3 1013 91 91 PHE HE1 H 7.101 0.006 3 1014 91 91 PHE HE2 H 7.101 0.006 3 1015 91 91 PHE HZ H 6.811 0.005 1 1016 91 91 PHE C C 174.442 . 1 1017 91 91 PHE CA C 57.425 0.01 1 1018 91 91 PHE CB C 43.392 0.014 1 1019 91 91 PHE CD1 C 132.850 0.004 3 1020 91 91 PHE CD2 C 132.850 0.004 3 1021 91 91 PHE CE1 C 130.994 0.026 3 1022 91 91 PHE CE2 C 130.994 0.026 3 1023 91 91 PHE CZ C 127.491 0.041 1 1024 91 91 PHE N N 120.710 . 1 1025 92 92 ASN H H 9.093 . 1 1026 92 92 ASN HA H 5.107 0.0 1 1027 92 92 ASN HB2 H 2.914 0.006 2 1028 92 92 ASN HB3 H 2.913 0.006 2 1029 92 92 ASN HD21 H 6.792 . 1 1030 92 92 ASN HD22 H 7.592 . 1 1031 92 92 ASN C C 174.835 . 1 1032 92 92 ASN CA C 52.251 0.001 1 1033 92 92 ASN CB C 39.889 0.021 1 1034 92 92 ASN N N 115.967 . 1 1035 92 92 ASN ND2 N 111.267 . 1 1036 93 93 ASN H H 7.252 . 1 1037 93 93 ASN HA H 4.922 0.001 1 1038 93 93 ASN HB2 H 2.909 0.006 2 1039 93 93 ASN HB3 H 2.845 0.003 2 1040 93 93 ASN HD21 H 7.893 . 1 1041 93 93 ASN HD22 H 7.192 . 1 1042 93 93 ASN C C 174.524 . 1 1043 93 93 ASN CA C 53.013 0.007 1 1044 93 93 ASN CB C 41.761 0.005 1 1045 93 93 ASN N N 118.401 . 1 1046 93 93 ASN ND2 N 113.937 . 1 1047 94 94 ARG H H 9.309 . 1 1048 94 94 ARG HA H 3.865 0.006 1 1049 94 94 ARG HB2 H 2.033 0.004 2 1050 94 94 ARG HB3 H 1.817 0.006 2 1051 94 94 ARG HG2 H 1.784 0.005 2 1052 94 94 ARG HG3 H 1.650 0.004 2 1053 94 94 ARG HD2 H 3.113 0.004 2 1054 94 94 ARG HD3 H 3.392 0.003 2 1055 94 94 ARG HE H 7.367 . 1 1056 94 94 ARG C C 176.797 . 1 1057 94 94 ARG CA C 59.483 0.077 1 1058 94 94 ARG CB C 30.129 0.008 1 1059 94 94 ARG CG C 26.754 0.039 1 1060 94 94 ARG CD C 42.569 0.015 1 1061 94 94 ARG N N 129.175 . 1 1062 94 94 ARG NE N 83.196 . 1 1063 95 95 THR H H 7.973 . 1 1064 95 95 THR HA H 4.021 0.002 1 1065 95 95 THR HB H 4.345 0.001 1 1066 95 95 THR HG2 H 1.290 0.002 1 1067 95 95 THR C C 176.735 . 1 1068 95 95 THR CA C 66.430 0.028 1 1069 95 95 THR CB C 68.357 0.012 1 1070 95 95 THR CG2 C 21.984 0.087 1 1071 95 95 THR N N 115.594 . 1 1072 96 96 VAL H H 7.565 . 1 1073 96 96 VAL HA H 3.783 0.004 1 1074 96 96 VAL HB H 2.403 0.003 1 1075 96 96 VAL HG1 H 1.284 0.003 2 1076 96 96 VAL HG2 H 1.236 0.002 2 1077 96 96 VAL C C 177.561 . 1 1078 96 96 VAL CA C 66.125 0.008 1 1079 96 96 VAL CB C 32.201 0.041 1 1080 96 96 VAL CG1 C 22.314 0.039 2 1081 96 96 VAL CG2 C 21.461 0.018 2 1082 96 96 VAL N N 121.833 . 1 1083 97 97 MET H H 7.336 . 1 1084 97 97 MET HA H 4.551 . 1 1085 97 97 MET HB2 H 2.296 . 2 1086 97 97 MET HB3 H 1.976 0.002 2 1087 97 97 MET HG2 H 2.320 . 2 1088 97 97 MET HG3 H 1.920 . 2 1089 97 97 MET HE H 2.069 0.003 1 1090 97 97 MET C C 177.257 . 1 1091 97 97 MET CA C 59.753 . 1 1092 97 97 MET CB C 32.515 . 1 1093 97 97 MET CE C 17.700 0.038 1 1094 97 97 MET N N 117.429 . 1 1095 98 98 ASP H H 8.712 . 1 1096 98 98 ASP HA H 4.315 0.007 1 1097 98 98 ASP HB2 H 2.755 0.006 2 1098 98 98 ASP HB3 H 2.591 0.005 2 1099 98 98 ASP C C 178.771 . 1 1100 98 98 ASP CA C 57.604 0.051 1 1101 98 98 ASP CB C 39.664 0.065 1 1102 98 98 ASP N N 118.159 . 1 1103 99 99 ASN H H 8.084 . 1 1104 99 99 ASN HA H 4.480 0.005 1 1105 99 99 ASN HB2 H 2.859 0.006 2 1106 99 99 ASN HB3 H 3.059 0.003 2 1107 99 99 ASN HD21 H 7.430 . 1 1108 99 99 ASN HD22 H 6.949 . 1 1109 99 99 ASN C C 178.232 . 1 1110 99 99 ASN CA C 56.300 0.029 1 1111 99 99 ASN CB C 38.448 0.05 1 1112 99 99 ASN N N 120.354 . 1 1113 99 99 ASN ND2 N 111.554 . 1 1114 100 100 ILE H H 8.017 . 1 1115 100 100 ILE HA H 3.637 0.003 1 1116 100 100 ILE HB H 1.946 0.004 1 1117 100 100 ILE HG12 H 1.665 0.006 2 1118 100 100 ILE HG13 H 1.291 0.002 2 1119 100 100 ILE HG2 H 0.734 0.005 1 1120 100 100 ILE HD1 H 0.540 0.004 1 1121 100 100 ILE C C 177.463 . 1 1122 100 100 ILE CA C 62.773 0.01 1 1123 100 100 ILE CB C 35.467 0.031 1 1124 100 100 ILE CG1 C 28.212 0.048 1 1125 100 100 ILE CG2 C 17.395 0.021 1 1126 100 100 ILE CD1 C 9.304 0.025 1 1127 100 100 ILE N N 120.990 . 1 1128 101 101 LYS H H 8.944 . 1 1129 101 101 LYS HA H 3.635 0.004 1 1130 101 101 LYS HB2 H 1.913 0.006 2 1131 101 101 LYS HB3 H 2.148 0.001 2 1132 101 101 LYS HG2 H 0.773 . 2 1133 101 101 LYS HG3 H 0.887 . 2 1134 101 101 LYS HD2 H 1.767 0.005 2 1135 101 101 LYS HD3 H 1.539 0.004 2 1136 101 101 LYS HE2 H 2.908 0.004 2 1137 101 101 LYS HE3 H 2.856 0.012 2 1138 101 101 LYS C C 177.365 . 1 1139 101 101 LYS CA C 60.636 0.038 1 1140 101 101 LYS CB C 32.991 . 1 1141 101 101 LYS CG C 19.142 . 1 1142 101 101 LYS CD C 29.259 0.052 1 1143 101 101 LYS CE C 41.026 0.035 1 1144 101 101 LYS N N 120.814 . 1 1145 102 102 MET H H 8.123 . 1 1146 102 102 MET HA H 4.209 0.004 1 1147 102 102 MET HB2 H 2.260 0.006 2 1148 102 102 MET HB3 H 2.159 0.003 2 1149 102 102 MET HG2 H 2.739 0.003 2 1150 102 102 MET HG3 H 2.645 0.004 2 1151 102 102 MET HE H 2.095 0.004 1 1152 102 102 MET C C 178.925 . 1 1153 102 102 MET CA C 58.720 0.032 1 1154 102 102 MET CB C 32.299 0.057 1 1155 102 102 MET CG C 32.150 0.03 1 1156 102 102 MET CE C 16.904 0.024 1 1157 102 102 MET N N 116.514 . 1 1158 103 103 THR H H 7.768 . 1 1159 103 103 THR HA H 3.882 0.004 1 1160 103 103 THR HB H 3.975 0.005 1 1161 103 103 THR HG2 H 0.818 0.003 1 1162 103 103 THR C C 176.474 . 1 1163 103 103 THR CA C 66.489 0.041 1 1164 103 103 THR CB C 67.864 0.025 1 1165 103 103 THR CG2 C 22.262 0.039 1 1166 103 103 THR N N 118.583 . 1 1167 104 104 LEU H H 8.537 . 1 1168 104 104 LEU HA H 3.882 0.004 1 1169 104 104 LEU HB2 H 1.661 0.001 1 1170 104 104 LEU HB3 H 1.661 0.001 1 1171 104 104 LEU HG H 1.930 0.008 1 1172 104 104 LEU HD1 H 0.774 0.012 2 1173 104 104 LEU HD2 H 0.828 0.005 2 1174 104 104 LEU C C 177.935 . 1 1175 104 104 LEU CA C 57.976 0.028 1 1176 104 104 LEU CB C 42.322 . 1 1177 104 104 LEU CG C 26.621 0.036 1 1178 104 104 LEU CD1 C 24.658 0.03 2 1179 104 104 LEU CD2 C 27.055 0.026 2 1180 104 104 LEU N N 119.575 . 1 1181 105 105 GLN H H 8.736 . 1 1182 105 105 GLN HA H 3.709 0.004 1 1183 105 105 GLN HB2 H 2.390 0.009 2 1184 105 105 GLN HB3 H 1.919 0.004 2 1185 105 105 GLN HG2 H 2.420 0.005 2 1186 105 105 GLN HG3 H 2.197 0.004 2 1187 105 105 GLN HE21 H 6.787 . 1 1188 105 105 GLN HE22 H 7.869 . 1 1189 105 105 GLN C C 178.507 . 1 1190 105 105 GLN CA C 59.740 0.042 1 1191 105 105 GLN CB C 28.639 0.059 1 1192 105 105 GLN CG C 33.421 0.046 1 1193 105 105 GLN N N 119.463 . 1 1194 105 105 GLN NE2 N 111.303 . 1 1195 106 106 GLN H H 7.689 . 1 1196 106 106 GLN HA H 3.976 0.003 1 1197 106 106 GLN HB2 H 2.320 0.002 2 1198 106 106 GLN HB3 H 2.172 0.001 2 1199 106 106 GLN HG2 H 2.402 0.002 2 1200 106 106 GLN HG3 H 2.603 0.002 2 1201 106 106 GLN HE21 H 7.370 . 1 1202 106 106 GLN HE22 H 6.820 . 1 1203 106 106 GLN C C 178.454 . 1 1204 106 106 GLN CA C 59.018 0.022 1 1205 106 106 GLN CB C 28.452 0.016 1 1206 106 106 GLN CG C 33.901 0.021 1 1207 106 106 GLN N N 118.984 . 1 1208 106 106 GLN NE2 N 111.272 . 1 1209 107 107 ILE H H 7.910 . 1 1210 107 107 ILE HA H 3.463 0.003 1 1211 107 107 ILE HB H 1.603 0.004 1 1212 107 107 ILE HG12 H 1.906 0.005 2 1213 107 107 ILE HG13 H 0.892 0.002 2 1214 107 107 ILE HG2 H 0.787 0.003 1 1215 107 107 ILE HD1 H 0.628 0.003 1 1216 107 107 ILE C C 177.492 . 1 1217 107 107 ILE CA C 65.442 0.034 1 1218 107 107 ILE CB C 39.495 0.035 1 1219 107 107 ILE CG1 C 28.816 0.007 1 1220 107 107 ILE CG2 C 18.758 0.028 1 1221 107 107 ILE CD1 C 15.857 0.012 1 1222 107 107 ILE N N 119.928 . 1 1223 108 108 ILE H H 8.767 . 1 1224 108 108 ILE HA H 3.759 0.004 1 1225 108 108 ILE HB H 1.804 0.005 1 1226 108 108 ILE HG12 H 1.231 0.013 2 1227 108 108 ILE HG13 H 1.800 0.003 2 1228 108 108 ILE HG2 H 0.965 0.003 1 1229 108 108 ILE HD1 H 0.833 0.004 1 1230 108 108 ILE C C 178.625 . 1 1231 108 108 ILE CA C 65.579 0.069 1 1232 108 108 ILE CB C 38.252 0.013 1 1233 108 108 ILE CG1 C 29.974 0.032 1 1234 108 108 ILE CG2 C 17.294 0.04 1 1235 108 108 ILE CD1 C 15.461 0.03 1 1236 108 108 ILE N N 117.958 . 1 1237 109 109 SER H H 7.797 . 1 1238 109 109 SER HA H 4.271 0.008 1 1239 109 109 SER HB2 H 3.893 0.006 2 1240 109 109 SER HB3 H 3.973 0.005 2 1241 109 109 SER C C 175.966 . 1 1242 109 109 SER CA C 62.205 0.038 1 1243 109 109 SER CB C 63.094 0.04 1 1244 109 109 SER N N 113.450 . 1 1245 110 110 ARG H H 7.450 . 1 1246 110 110 ARG HA H 4.119 0.003 1 1247 110 110 ARG HB2 H 1.751 0.002 2 1248 110 110 ARG HB3 H 1.751 0.002 2 1249 110 110 ARG HG2 H 1.708 0.002 2 1250 110 110 ARG HG3 H 1.537 0.002 2 1251 110 110 ARG HD2 H 3.155 0.004 2 1252 110 110 ARG HD3 H 3.046 0.003 2 1253 110 110 ARG HE H 7.076 . 1 1254 110 110 ARG C C 179.056 . 1 1255 110 110 ARG CA C 58.820 0.032 1 1256 110 110 ARG CB C 29.799 0.042 1 1257 110 110 ARG CG C 27.276 0.02 1 1258 110 110 ARG CD C 43.852 0.016 1 1259 110 110 ARG N N 120.739 . 1 1260 110 110 ARG NE N 84.757 . 1 1261 111 111 TYR H H 7.558 . 1 1262 111 111 TYR HA H 4.706 0.002 1 1263 111 111 TYR HB2 H 3.377 0.007 2 1264 111 111 TYR HB3 H 3.129 0.007 2 1265 111 111 TYR HD1 H 7.093 0.005 3 1266 111 111 TYR HD2 H 7.093 0.005 3 1267 111 111 TYR HE1 H 6.712 0.005 3 1268 111 111 TYR HE2 H 6.712 0.005 3 1269 111 111 TYR C C 177.853 . 1 1270 111 111 TYR CA C 58.613 0.026 1 1271 111 111 TYR CB C 37.308 0.038 1 1272 111 111 TYR CD1 C 132.218 0.0 3 1273 111 111 TYR CD2 C 132.218 0.0 3 1274 111 111 TYR CE1 C 117.885 0.036 3 1275 111 111 TYR CE2 C 117.885 0.036 3 1276 111 111 TYR N N 117.972 . 1 1277 112 112 LYS H H 8.080 . 1 1278 112 112 LYS HA H 4.381 0.002 1 1279 112 112 LYS HB2 H 2.026 0.002 2 1280 112 112 LYS HB3 H 1.971 0.003 2 1281 112 112 LYS HG2 H 1.748 0.005 2 1282 112 112 LYS HG3 H 1.622 0.004 2 1283 112 112 LYS HD2 H 1.785 0.004 2 1284 112 112 LYS HD3 H 1.680 0.001 2 1285 112 112 LYS HE2 H 3.080 0.003 2 1286 112 112 LYS HE3 H 3.010 0.018 2 1287 112 112 LYS C C 177.893 . 1 1288 112 112 LYS CA C 57.589 0.033 1 1289 112 112 LYS CB C 32.603 0.011 1 1290 112 112 LYS CG C 25.121 0.027 1 1291 112 112 LYS CD C 28.922 0.05 1 1292 112 112 LYS CE C 42.110 0.073 1 1293 112 112 LYS N N 120.615 . 1 1294 113 113 ASP H H 8.191 . 1 1295 113 113 ASP HA H 4.644 0.002 1 1296 113 113 ASP HB2 H 2.810 0.005 2 1297 113 113 ASP HB3 H 2.810 0.005 2 1298 113 113 ASP C C 176.950 . 1 1299 113 113 ASP CA C 55.263 . 1 1300 113 113 ASP CB C 40.891 0.028 1 1301 113 113 ASP N N 120.325 . 1 1302 114 114 ALA H H 7.900 . 1 1303 114 114 ALA HA H 4.348 0.005 1 1304 114 114 ALA HB H 1.507 0.003 1 1305 114 114 ALA C C 178.055 . 1 1306 114 114 ALA CA C 53.174 0.053 1 1307 114 114 ALA CB C 19.100 0.028 1 1308 114 114 ALA N N 122.906 . 1 1309 115 115 ASP H H 8.119 . 1 1310 115 115 ASP HA H 4.651 0.003 1 1311 115 115 ASP HB2 H 2.810 0.002 2 1312 115 115 ASP HB3 H 2.761 0.002 2 1313 115 115 ASP C C 177.090 . 1 1314 115 115 ASP CA C 54.948 0.043 1 1315 115 115 ASP CB C 41.469 . 1 1316 115 115 ASP N N 118.919 . 1 1317 116 116 GLY H H 8.217 . 1 1318 116 116 GLY HA2 H 4.003 0.001 1 1319 116 116 GLY HA3 H 4.003 0.001 1 1320 116 116 GLY C C 174.366 . 1 1321 116 116 GLY CA C 45.802 . 1 1322 116 116 GLY N N 108.816 . 1 1323 117 117 ASN H H 8.317 . 1 1324 117 117 ASN HA H 4.852 0.001 1 1325 117 117 ASN HB2 H 2.822 0.002 2 1326 117 117 ASN HB3 H 2.900 0.003 2 1327 117 117 ASN HD21 H 7.663 . 1 1328 117 117 ASN HD22 H 6.941 . 1 1329 117 117 ASN C C 175.359 . 1 1330 117 117 ASN CA C 53.229 0.022 1 1331 117 117 ASN CB C 39.193 0.012 1 1332 117 117 ASN N N 118.871 . 1 1333 117 117 ASN ND2 N 113.528 . 1 1334 118 118 SER H H 8.329 . 1 1335 118 118 SER HA H 4.557 0.003 1 1336 118 118 SER HB2 H 3.931 0.005 2 1337 118 118 SER HB3 H 3.931 0.005 2 1338 118 118 SER C C 173.789 . 1 1339 118 118 SER CA C 58.410 0.013 1 1340 118 118 SER CB C 63.939 0.001 1 1341 118 118 SER N N 116.555 . 1 1342 119 119 SER H H 8.016 . 1 1343 119 119 SER HA H 4.306 0.002 1 1344 119 119 SER HB2 H 3.875 0.002 2 1345 119 119 SER HB3 H 3.875 0.002 2 1346 119 119 SER CA C 60.007 0.019 1 1347 119 119 SER CB C 64.719 0.043 1 1348 119 119 SER N N 123.353 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_6 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rad2 _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 1 643 4 ILE C C 176.117 . 1 2 643 4 ILE CA C 61.194 . 1 3 643 4 ILE CB C 38.518 . 1 4 644 5 LEU H H 8.243 . 1 5 644 5 LEU HA H 4.372 . 1 6 644 5 LEU HB2 H 1.685 . 1 7 644 5 LEU HB3 H 1.685 . 1 8 644 5 LEU HG H 1.685 . 1 9 644 5 LEU HD1 H 0.967 . 1 10 644 5 LEU HD2 H 0.967 . 1 11 644 5 LEU C C 176.764 . 1 12 644 5 LEU CA C 55.212 . 1 13 644 5 LEU CB C 42.369 . 1 14 644 5 LEU CG C 27.089 . 1 15 644 5 LEU CD1 C 24.882 . 2 16 644 5 LEU CD2 C 23.922 . 2 17 644 5 LEU N N 126.349 . 1 18 645 6 GLU H H 8.640 . 1 19 645 6 GLU HA H 4.314 . 1 20 645 6 GLU HB2 H 2.007 . 2 21 645 6 GLU HB3 H 2.112 . 2 22 645 6 GLU HG2 H 2.338 . 1 23 645 6 GLU HG3 H 2.338 . 1 24 645 6 GLU C C 176.413 . 1 25 645 6 GLU CA C 56.974 . 1 26 645 6 GLU CB C 30.123 . 1 27 645 6 GLU CG C 36.330 . 1 28 645 6 GLU N N 123.191 . 1 29 646 7 ARG H H 8.307 . 1 30 646 7 ARG HA H 4.372 . 1 31 646 7 ARG HB2 H 1.825 . 2 32 646 7 ARG HB3 H 1.915 . 2 33 646 7 ARG HG2 H 1.685 . 1 34 646 7 ARG HG3 H 1.685 . 1 35 646 7 ARG HD2 H 3.254 . 1 36 646 7 ARG HD3 H 3.254 . 1 37 646 7 ARG HE H 7.272 . 1 38 646 7 ARG C C 176.494 . 1 39 646 7 ARG CA C 56.161 . 1 40 646 7 ARG CB C 30.988 . 1 41 646 7 ARG CG C 27.089 . 1 42 646 7 ARG CD C 43.331 . 1 43 646 7 ARG N N 121.703 . 1 44 646 7 ARG NE N 124.512 . 1 45 647 8 GLU H H 8.553 . 1 46 647 8 GLU HA H 4.314 . 1 47 647 8 GLU HB2 H 2.007 . 2 48 647 8 GLU HB3 H 2.112 . 2 49 647 8 GLU HG2 H 2.338 . 1 50 647 8 GLU HG3 H 2.338 . 1 51 647 8 GLU C C 176.799 . 1 52 647 8 GLU CA C 56.974 . 1 53 647 8 GLU CB C 30.123 . 1 54 647 8 GLU CG C 36.330 . 1 55 647 8 GLU N N 122.357 . 1 56 648 9 SER H H 8.326 . 1 57 648 9 SER HA H 4.444 . 1 58 648 9 SER HB2 H 3.924 . 1 59 648 9 SER HB3 H 3.924 . 1 60 648 9 SER C C 174.720 . 1 61 648 9 SER CA C 58.679 . 1 62 648 9 SER CB C 63.770 . 1 63 648 9 SER N N 116.353 . 1 64 649 10 GLU H H 8.430 . 1 65 649 10 GLU HA H 4.314 . 1 66 649 10 GLU CA C 56.974 . 1 67 649 10 GLU CB C 30.196 . 1 68 649 10 GLU N N 122.770 . 1 69 650 11 LYS C C 176.683 . 1 70 650 11 LYS CA C 56.443 . 1 71 650 11 LYS CB C 33.225 . 1 72 650 11 LYS CG C 24.739 . 1 73 650 11 LYS CD C 29.147 . 1 74 650 11 LYS CE C 42.170 . 1 75 651 12 GLU H H 8.459 . 1 76 651 12 GLU C C 176.624 . 1 77 651 12 GLU CA C 56.722 . 1 78 651 12 GLU CB C 30.229 . 1 79 651 12 GLU CG C 36.243 . 1 80 651 12 GLU N N 122.132 . 1 81 652 13 SER H H 8.371 . 1 82 652 13 SER C C 174.620 . 1 83 652 13 SER CA C 58.265 . 1 84 652 13 SER CB C 63.885 . 1 85 652 13 SER N N 117.099 . 1 86 653 14 SER H H 8.409 . 1 87 653 14 SER C C 174.407 . 1 88 653 14 SER CA C 58.293 . 1 89 653 14 SER CB C 63.846 . 1 90 653 14 SER N N 117.859 . 1 91 654 15 ASN H H 8.496 . 1 92 654 15 ASN HD21 H 6.921 . 1 93 654 15 ASN HD22 H 7.640 . 1 94 654 15 ASN CA C 53.414 . 1 95 654 15 ASN CB C 39.171 . 1 96 654 15 ASN N N 120.907 . 1 97 654 15 ASN ND2 N 113.243 . 1 98 656 17 GLU C C 176.309 . 1 99 656 17 GLU CA C 56.864 . 1 100 656 17 GLU CB C 30.300 . 1 101 657 18 ASN H H 8.454 . 1 102 657 18 ASN HD21 H 6.936 . 1 103 657 18 ASN HD22 H 7.639 . 1 104 657 18 ASN CA C 53.394 . 1 105 657 18 ASN CB C 38.994 . 1 106 657 18 ASN N N 119.502 . 1 107 657 18 ASN ND2 N 112.704 . 1 108 660 21 ASP C C 176.172 . 1 109 660 21 ASP CA C 54.605 . 1 110 660 21 ASP CB C 41.226 . 1 111 661 22 ASP H H 8.259 . 1 112 661 22 ASP HA H 4.567 0.004 1 113 661 22 ASP HB2 H 2.742 0.001 2 114 661 22 ASP HB3 H 2.659 0.005 2 115 661 22 ASP C C 176.486 . 1 116 661 22 ASP CA C 54.452 0.031 1 117 661 22 ASP CB C 40.864 0.037 1 118 661 22 ASP N N 120.495 . 1 119 662 23 LEU H H 8.038 . 1 120 662 23 LEU HA H 4.231 0.004 1 121 662 23 LEU HB2 H 1.707 0.007 2 122 662 23 LEU HB3 H 1.601 0.006 2 123 662 23 LEU HG H 1.652 0.007 1 124 662 23 LEU HD1 H 0.929 0.001 2 125 662 23 LEU HD2 H 0.864 0.002 2 126 662 23 LEU C C 177.967 . 1 127 662 23 LEU CA C 55.826 0.031 1 128 662 23 LEU CB C 42.173 0.039 1 129 662 23 LEU CG C 27.126 0.023 1 130 662 23 LEU CD1 C 24.942 0.051 2 131 662 23 LEU CD2 C 23.681 0.078 2 132 662 23 LEU N N 121.642 . 1 133 663 24 GLU H H 8.294 . 1 134 663 24 GLU HA H 4.202 0.003 1 135 663 24 GLU HB2 H 2.061 0.002 2 136 663 24 GLU HB3 H 2.003 0.001 2 137 663 24 GLU HG2 H 2.226 0.007 2 138 663 24 GLU HG3 H 2.290 0.034 2 139 663 24 GLU C C 176.916 . 1 140 663 24 GLU CA C 57.278 0.055 1 141 663 24 GLU CB C 29.760 0.015 1 142 663 24 GLU CG C 35.909 . 1 143 663 24 GLU N N 120.920 . 1 144 664 25 VAL H H 7.954 . 1 145 664 25 VAL HA H 4.037 0.002 1 146 664 25 VAL HB H 2.111 0.006 1 147 664 25 VAL HG1 H 0.964 0.006 1 148 664 25 VAL HG2 H 0.964 0.006 1 149 664 25 VAL C C 176.560 . 1 150 664 25 VAL CA C 63.066 0.007 1 151 664 25 VAL CB C 32.388 0.003 1 152 664 25 VAL CG1 C 21.229 0.043 2 153 664 25 VAL CG2 C 21.241 0.045 2 154 664 25 VAL N N 120.421 . 1 155 665 26 LEU H H 8.128 . 1 156 665 26 LEU HA H 4.359 0.003 1 157 665 26 LEU HB2 H 1.710 0.012 2 158 665 26 LEU HB3 H 1.602 0.006 2 159 665 26 LEU HG H 1.653 0.001 1 160 665 26 LEU HD1 H 0.863 0.002 2 161 665 26 LEU HD2 H 0.925 0.003 2 162 665 26 LEU C C 177.484 . 1 163 665 26 LEU CA C 55.274 0.009 1 164 665 26 LEU CB C 42.247 0.05 1 165 665 26 LEU CG C 27.142 . 1 166 665 26 LEU N N 124.228 . 1 167 666 27 SER H H 8.061 . 1 168 666 27 SER HA H 4.411 0.003 1 169 666 27 SER HB2 H 3.870 0.004 2 170 666 27 SER HB3 H 3.950 0.003 2 171 666 27 SER C C 175.105 . 1 172 666 27 SER CA C 58.661 0.021 1 173 666 27 SER CB C 63.545 0.024 1 174 666 27 SER N N 116.084 . 1 175 667 28 GLU H H 8.373 . 1 176 667 28 GLU HA H 4.279 0.008 1 177 667 28 GLU HB2 H 2.068 0.014 2 178 667 28 GLU HB3 H 2.172 0.009 2 179 667 28 GLU HG2 H 2.394 0.004 1 180 667 28 GLU HG3 H 2.394 0.004 1 181 667 28 GLU C C 177.515 . 1 182 667 28 GLU CA C 57.815 0.133 1 183 667 28 GLU CB C 30.102 0.052 1 184 667 28 GLU CG C 36.120 . 1 185 667 28 GLU N N 122.929 . 1 186 668 29 GLU H H 8.380 . 1 187 668 29 GLU HA H 4.282 0.003 1 188 668 29 GLU HB2 H 2.084 0.003 2 189 668 29 GLU HB3 H 1.987 0.006 2 190 668 29 GLU HG2 H 2.309 0.007 1 191 668 29 GLU HG3 H 2.309 0.007 1 192 668 29 GLU C C 176.343 . 1 193 668 29 GLU CA C 57.058 . 1 194 668 29 GLU CB C 29.675 0.0 1 195 668 29 GLU CG C 36.359 0.05 1 196 668 29 GLU N N 118.383 . 1 197 669 30 LEU H H 7.725 . 1 198 669 30 LEU HA H 4.213 0.003 1 199 669 30 LEU HB2 H 1.320 0.004 2 200 669 30 LEU HB3 H 1.495 0.002 2 201 669 30 LEU HG H 1.487 0.005 1 202 669 30 LEU HD1 H 0.806 0.003 2 203 669 30 LEU HD2 H 0.878 0.004 2 204 669 30 LEU C C 175.886 . 1 205 669 30 LEU CA C 55.396 0.006 1 206 669 30 LEU CB C 42.972 0.02 1 207 669 30 LEU CG C 27.133 0.03 1 208 669 30 LEU CD1 C 24.928 0.033 2 209 669 30 LEU CD2 C 23.867 0.029 2 210 669 30 LEU N N 120.695 . 1 211 670 31 PHE H H 7.484 . 1 212 670 31 PHE HA H 4.310 0.006 1 213 670 31 PHE HB2 H 2.746 0.01 2 214 670 31 PHE HB3 H 2.746 0.01 2 215 670 31 PHE HD1 H 7.029 0.009 3 216 670 31 PHE HD2 H 7.029 0.009 3 217 670 31 PHE HE1 H 7.225 0.008 3 218 670 31 PHE HE2 H 7.225 0.008 3 219 670 31 PHE C C 175.312 . 1 220 670 31 PHE CA C 58.760 0.072 1 221 670 31 PHE CB C 41.836 0.0 1 222 670 31 PHE CD1 C 130.578 0.056 3 223 670 31 PHE CD2 C 130.578 0.056 3 224 670 31 PHE CE1 C 128.135 0.025 3 225 670 31 PHE CE2 C 128.135 0.025 3 226 670 31 PHE N N 115.047 . 1 227 671 32 GLU H H 8.878 . 1 228 671 32 GLU HA H 4.775 0.004 1 229 671 32 GLU HB2 H 2.105 0.009 2 230 671 32 GLU HB3 H 2.105 0.009 2 231 671 32 GLU HG2 H 2.370 0.009 2 232 671 32 GLU HG3 H 2.275 0.006 2 233 671 32 GLU C C 175.971 . 1 234 671 32 GLU CA C 53.871 0.065 1 235 671 32 GLU CB C 32.501 0.031 1 236 671 32 GLU CG C 35.591 0.158 1 237 671 32 GLU N N 120.366 . 1 238 672 33 ASP H H 8.871 . 1 239 672 33 ASP HA H 4.754 0.006 1 240 672 33 ASP HB2 H 2.663 0.006 2 241 672 33 ASP HB3 H 2.575 0.006 2 242 672 33 ASP C C 176.406 . 1 243 672 33 ASP CA C 55.638 0.06 1 244 672 33 ASP CB C 40.843 . 1 245 672 33 ASP N N 123.391 . 1 246 673 34 VAL H H 8.935 . 1 247 673 34 VAL HA H 4.485 0.004 1 248 673 34 VAL HB H 2.000 0.009 1 249 673 34 VAL HG1 H 0.942 0.008 2 250 673 34 VAL HG2 H 0.956 0.004 2 251 673 34 VAL CA C 59.320 0.031 1 252 673 34 VAL CB C 32.378 0.049 1 253 673 34 VAL CG1 C 21.142 0.068 2 254 673 34 VAL CG2 C 21.803 0.034 2 255 673 34 VAL N N 126.842 . 1 256 674 35 PRO HA H 4.549 0.003 1 257 674 35 PRO HB2 H 1.998 0.026 2 258 674 35 PRO HB3 H 2.395 0.006 2 259 674 35 PRO HG2 H 2.088 0.022 2 260 674 35 PRO HG3 H 2.094 0.007 2 261 674 35 PRO HD2 H 3.996 0.007 2 262 674 35 PRO HD3 H 3.741 0.008 2 263 674 35 PRO C C 177.603 . 1 264 674 35 PRO CA C 63.686 0.011 1 265 674 35 PRO CB C 32.384 0.11 1 266 674 35 PRO CG C 27.652 0.048 1 267 674 35 PRO CD C 51.057 0.036 1 268 675 36 THR H H 8.597 . 1 269 675 36 THR HA H 4.514 0.003 1 270 675 36 THR HB H 4.370 0.007 1 271 675 36 THR HG2 H 1.318 0.003 1 272 675 36 THR C C 174.005 . 1 273 675 36 THR CA C 60.400 0.023 1 274 675 36 THR CB C 69.627 0.044 1 275 675 36 THR CG2 C 22.067 0.034 1 276 675 36 THR N N 113.786 . 1 277 676 37 LYS H H 7.764 . 1 278 676 37 LYS HA H 4.515 0.003 1 279 676 37 LYS HB2 H 1.782 0.002 2 280 676 37 LYS HB3 H 1.907 0.005 2 281 676 37 LYS HG2 H 1.481 0.009 2 282 676 37 LYS HG3 H 1.481 0.009 2 283 676 37 LYS HD2 H 1.748 0.019 2 284 676 37 LYS HD3 H 1.748 0.019 2 285 676 37 LYS HE2 H 3.039 0.002 1 286 676 37 LYS HE3 H 3.039 0.002 1 287 676 37 LYS C C 176.248 . 1 288 676 37 LYS CA C 55.748 0.035 1 289 676 37 LYS CB C 34.059 0.026 1 290 676 37 LYS CG C 24.631 0.061 1 291 676 37 LYS CD C 29.064 0.074 1 292 676 37 LYS CE C 42.092 0.016 1 293 676 37 LYS N N 120.766 . 1 294 677 38 SER H H 8.710 . 1 295 677 38 SER HA H 4.450 0.004 1 296 677 38 SER HB2 H 3.902 0.003 1 297 677 38 SER HB3 H 3.902 0.003 1 298 677 38 SER C C 174.708 . 1 299 677 38 SER CA C 58.660 0.0 1 300 677 38 SER CB C 63.731 0.058 1 301 677 38 SER N N 118.796 . 1 302 678 39 GLN H H 8.601 . 1 303 678 39 GLN HA H 4.421 0.005 1 304 678 39 GLN HB2 H 2.034 0.006 2 305 678 39 GLN HB3 H 2.171 0.006 2 306 678 39 GLN HG2 H 2.402 0.006 1 307 678 39 GLN HG3 H 2.402 0.006 1 308 678 39 GLN HE21 H 7.561 . 1 309 678 39 GLN HE22 H 6.898 . 1 310 678 39 GLN C C 175.947 . 1 311 678 39 GLN CA C 55.870 0.114 1 312 678 39 GLN CB C 29.516 0.076 1 313 678 39 GLN CG C 33.868 0.044 1 314 678 39 GLN N N 122.846 . 1 315 678 39 GLN NE2 N 112.531 . 1 316 679 40 ILE H H 8.166 . 1 317 679 40 ILE HA H 4.184 0.009 1 318 679 40 ILE HB H 1.902 0.0 1 319 679 40 ILE HG12 H 1.518 0.005 2 320 679 40 ILE HG13 H 1.241 0.006 2 321 679 40 ILE HG2 H 0.939 0.01 1 322 679 40 ILE HD1 H 0.907 0.002 1 323 679 40 ILE C C 176.314 . 1 324 679 40 ILE CA C 61.222 . 1 325 679 40 ILE CB C 38.650 0.019 1 326 679 40 ILE CG1 C 27.325 0.015 1 327 679 40 ILE CG2 C 17.562 . 1 328 679 40 ILE CD1 C 12.993 0.057 1 329 679 40 ILE N N 121.772 . 1 330 680 41 SER H H 8.374 . 1 331 680 41 SER HA H 4.523 0.0 1 332 680 41 SER HB2 H 3.918 . 2 333 680 41 SER HB3 H 3.918 . 2 334 680 41 SER C C 174.575 . 1 335 680 41 SER CA C 58.201 0.0 1 336 680 41 SER CB C 63.773 . 1 337 680 41 SER N N 120.193 . 1 338 681 42 LYS H H 8.420 . 1 339 681 42 LYS HA H 4.359 0.0 1 340 681 42 LYS HB2 H 1.812 0.0 2 341 681 42 LYS HB3 H 1.896 0.0 2 342 681 42 LYS HG2 H 1.480 0.003 2 343 681 42 LYS HG3 H 1.479 0.003 2 344 681 42 LYS HD2 H 1.728 0.002 1 345 681 42 LYS HD3 H 1.728 0.002 1 346 681 42 LYS HE2 H 3.038 0.001 2 347 681 42 LYS HE3 H 3.038 0.002 2 348 681 42 LYS C C 176.743 . 1 349 681 42 LYS CA C 56.571 0.0 1 350 681 42 LYS CB C 33.037 0.0 1 351 681 42 LYS CG C 24.701 0.0 1 352 681 42 LYS CD C 28.975 0.013 1 353 681 42 LYS CE C 42.143 0.013 1 354 681 42 LYS N N 124.077 . 1 355 682 43 GLU H H 8.449 . 1 356 682 43 GLU HA H 4.282 0.002 1 357 682 43 GLU HB2 H 2.119 0.004 2 358 682 43 GLU HB3 H 1.998 0.002 2 359 682 43 GLU HG2 H 2.338 0.001 1 360 682 43 GLU HG3 H 2.338 0.001 1 361 682 43 GLU C C 176.442 . 1 362 682 43 GLU CA C 56.858 0.014 1 363 682 43 GLU CB C 30.059 0.013 1 364 682 43 GLU CG C 36.307 0.0 1 365 682 43 GLU N N 121.869 . 1 366 683 44 ALA H H 8.244 . 1 367 683 44 ALA HA H 4.336 . 1 368 683 44 ALA HB H 1.450 . 1 369 683 44 ALA C C 177.889 . 1 370 683 44 ALA CA C 52.680 . 1 371 683 44 ALA CB C 19.346 . 1 372 683 44 ALA N N 124.346 . 1 373 684 45 GLU H H 8.313 . 1 374 684 45 GLU HA H 4.387 . 1 375 684 45 GLU HB2 H 2.124 . 2 376 684 45 GLU HB3 H 2.004 . 2 377 684 45 GLU HG2 H 2.337 . 1 378 684 45 GLU HG3 H 2.337 . 1 379 684 45 GLU C C 176.090 . 1 380 684 45 GLU CA C 56.509 . 1 381 684 45 GLU CB C 30.207 . 1 382 684 45 GLU CG C 36.282 . 1 383 684 45 GLU N N 120.022 . 1 384 685 46 ASP H H 8.506 . 1 385 685 46 ASP HA H 4.651 . 1 386 685 46 ASP HB2 H 2.684 . 2 387 685 46 ASP HB3 H 2.762 . 2 388 685 46 ASP C C 176.312 . 1 389 685 46 ASP CA C 54.347 . 1 390 685 46 ASP CB C 41.143 . 1 391 685 46 ASP N N 121.350 . 1 392 686 47 ASN H H 8.370 . 1 393 686 47 ASN HA H 4.662 . 1 394 686 47 ASN HD21 H 7.640 . 1 395 686 47 ASN HD22 H 6.960 . 1 396 686 47 ASN CA C 53.954 . 1 397 686 47 ASN CB C 39.218 . 1 398 686 47 ASN N N 119.403 . 1 399 686 47 ASN ND2 N 112.412 . 1 400 687 48 ASP C C 176.631 . 1 401 687 48 ASP CA C 54.842 . 1 402 687 48 ASP CB C 41.166 . 1 403 688 49 SER H H 8.196 . 1 404 688 49 SER HA H 4.406 . 1 405 688 49 SER HB2 H 3.938 . 1 406 688 49 SER HB3 H 3.938 . 1 407 688 49 SER C C 175.935 . 1 408 688 49 SER CA C 58.689 . 1 409 688 49 SER CB C 63.591 . 1 410 688 49 SER N N 116.057 . 1 411 689 50 ARG H H 8.116 . 1 412 689 50 ARG HA H 4.317 . 1 413 689 50 ARG HB2 H 1.798 . 1 414 689 50 ARG HB3 H 1.798 . 1 415 689 50 ARG HG2 H 1.588 . 1 416 689 50 ARG HG3 H 1.588 . 1 417 689 50 ARG HD2 H 3.192 . 1 418 689 50 ARG HD3 H 3.192 . 1 419 689 50 ARG C C 174.692 . 1 420 689 50 ARG CA C 56.228 . 1 421 689 50 ARG CB C 30.570 . 1 422 689 50 ARG CG C 27.055 . 1 423 689 50 ARG CD C 43.289 . 1 424 689 50 ARG N N 122.433 . 1 425 690 51 LYS H H 8.124 . 1 426 690 51 LYS HA H 4.317 . 1 427 690 51 LYS HB2 H 1.811 . 2 428 690 51 LYS HB3 H 1.695 . 2 429 690 51 LYS HG2 H 1.426 . 1 430 690 51 LYS HG3 H 1.426 . 1 431 690 51 LYS HD2 H 1.702 . 1 432 690 51 LYS HD3 H 1.702 . 1 433 690 51 LYS HE2 H 3.027 . 1 434 690 51 LYS HE3 H 3.027 . 1 435 690 51 LYS C C 176.363 . 1 436 690 51 LYS CA C 56.203 . 1 437 690 51 LYS CB C 33.021 . 1 438 690 51 LYS CG C 24.521 . 1 439 690 51 LYS CD C 29.046 . 1 440 690 51 LYS CE C 42.471 . 1 441 690 51 LYS N N 122.478 . 1 stop_ save_