data_4857 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and dynamic character of the histidine-containing phosphotransfer domain of anaerobic sensor kinase ArcB from Escherichia coli ; _BMRB_accession_number 4857 _BMRB_flat_file_name bmr4857.str _Entry_type original _Submission_date 2000-10-15 _Accession_date 2000-10-16 _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 Ikegami Takahisa . . 2 Okada Terumasa . . 3 Ohki Izuru . . 4 Hirayama Junya . . 5 Mizuno Takeshi . . 6 Shirakawa Masahiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 725 "13C chemical shifts" 513 "15N chemical shifts" 134 "coupling constants" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 original BMRB . stop_ _Original_release_date 2015-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and dynamic character of the histidine-containing phosphotransfer domain of anaerobic sensor kinase ArcB from Escherichia coli ; _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ikegami Takahisa . . 2 Okada Terumasa . . 3 Ohki Izuru . . 4 Hirayama Junya . . 5 Mizuno Takeshi . . 6 Shirakawa Masahiro . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword ArcB HPt phosphotransfer 'sensor kinase' stop_ save_ ################################## # Molecular system description # ################################## save_HPt_domain_of_ArcB _Saveframe_category molecular_system _Mol_system_name HPt-ArcB _Abbreviation_common 'HPt domain of ArcB' _Enzyme_commission_number 2.7.3.- loop_ _Mol_system_component_name _Mol_label HPt-ArcB $HPt-ArcB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'histidine-containing phosphotransfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HPt-ArcB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Histidine-containing phosphotransfer domain of E. coli anaerobic sensor kinase ArcB' _Abbreviation_common HPt-ArcB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; TTEENSKSEALLDIPMLEQY LELVGPKLITDGLAVFEKMM PGYVSVLESNLTAQDKKGIV EEGHKIKGAAGSVGLRHLQQ LGQQIQSPDLPAWEDNVGEW IEEMKEEWRHDVEVLKAWVA KATKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 654 THR 2 655 THR 3 656 GLU 4 657 GLU 5 658 ASN 6 659 SER 7 660 LYS 8 661 SER 9 662 GLU 10 663 ALA 11 664 LEU 12 665 LEU 13 666 ASP 14 667 ILE 15 668 PRO 16 669 MET 17 670 LEU 18 671 GLU 19 672 GLN 20 673 TYR 21 674 LEU 22 675 GLU 23 676 LEU 24 677 VAL 25 678 GLY 26 679 PRO 27 680 LYS 28 681 LEU 29 682 ILE 30 683 THR 31 684 ASP 32 685 GLY 33 686 LEU 34 687 ALA 35 688 VAL 36 689 PHE 37 690 GLU 38 691 LYS 39 692 MET 40 693 MET 41 694 PRO 42 695 GLY 43 696 TYR 44 697 VAL 45 698 SER 46 699 VAL 47 700 LEU 48 701 GLU 49 702 SER 50 703 ASN 51 704 LEU 52 705 THR 53 706 ALA 54 707 GLN 55 708 ASP 56 709 LYS 57 710 LYS 58 711 GLY 59 712 ILE 60 713 VAL 61 714 GLU 62 715 GLU 63 716 GLY 64 717 HIS 65 718 LYS 66 719 ILE 67 720 LYS 68 721 GLY 69 722 ALA 70 723 ALA 71 724 GLY 72 725 SER 73 726 VAL 74 727 GLY 75 728 LEU 76 729 ARG 77 730 HIS 78 731 LEU 79 732 GLN 80 733 GLN 81 734 LEU 82 735 GLY 83 736 GLN 84 737 GLN 85 738 ILE 86 739 GLN 87 740 SER 88 741 PRO 89 742 ASP 90 743 LEU 91 744 PRO 92 745 ALA 93 746 TRP 94 747 GLU 95 748 ASP 96 749 ASN 97 750 VAL 98 751 GLY 99 752 GLU 100 753 TRP 101 754 ILE 102 755 GLU 103 756 GLU 104 757 MET 105 758 LYS 106 759 GLU 107 760 GLU 108 761 TRP 109 762 ARG 110 763 HIS 111 764 ASP 112 765 VAL 113 766 GLU 114 767 VAL 115 768 LEU 116 769 LYS 117 770 ALA 118 771 TRP 119 772 VAL 120 773 ALA 121 774 LYS 122 775 ALA 123 776 THR 124 777 LYS 125 778 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1A0B 'Histidine-Containing Phosphotransfer Domain Of Arcb From Escherichia Coli' 100.00 125 100.00 100.00 1.59e-65 PDB 1BDJ 'Complex Structure Of Hpt Domain And Chey' 100.00 125 100.00 100.00 1.59e-65 PDB 1FR0 'Solution Structure Of The Histidine-Containing Phosphotransfer Domain Of Anaerobic Sensor Kinase Arcb From Escherichia Coli.' 100.00 125 100.00 100.00 1.59e-65 PDB 2A0B 'Histidine-Containing Phosphotransfer Domain Of Arcb From Escherichia Coli' 100.00 125 100.00 100.00 1.59e-65 DBJ BAB37512 'aerobic respiration sensor-response protein [Escherichia coli O157:H7 str. Sakai]' 100.00 778 99.20 100.00 3.53e-67 DBJ BAE77254 'hybrid sensory histidine kinase in two-component regulatory system with ArcA [Escherichia coli W3110]' 100.00 778 100.00 100.00 1.45e-67 EMBL CAA37397 'arcB [Escherichia coli W3110]' 100.00 778 100.00 100.00 1.45e-67 GenBank AAA58012 'protein kinase [Escherichia coli]' 100.00 776 100.00 100.00 1.45e-67 GenBank AAG58344 ; aerobic respiration sensor-response protein; histidine protein kinase/phosphatase, sensor for arcA [Escherichia coli O157:H7 EDL933] ; 100.00 778 99.20 100.00 3.53e-67 GenBank AAN44715 ; histidine protein kinase/phosphatase, aerobic respiration sensor-response protein, sensor for arcA [Shigella flexneri 2a str. 301] ; 100.00 778 100.00 100.00 1.45e-67 GenBank AAN82410 'Aerobic respiration control sensor protein arcB [Escherichia coli CFT073]' 100.00 778 99.20 100.00 2.21e-67 GenBank AAP18529 ; histidine protein kinase/phosphatase, aerobic respiration sensor-response protein, sensor for arcA [Shigella flexneri 2a str. 2457T] ; 100.00 778 100.00 100.00 1.45e-67 REF AP_003753 'hybrid sensory histidine kinase in two-component regulatory system with ArcA [Escherichia coli W3110]' 100.00 778 100.00 100.00 1.45e-67 REF NP_289784 'aerobic respiration control sensor protein ArcB [Escherichia coli O157:H7 EDL933]' 100.00 778 99.20 100.00 3.53e-67 REF NP_312116 'aerobic respiration control sensor protein ArcB [Escherichia coli O157:H7 str. Sakai]' 100.00 778 99.20 100.00 3.53e-67 REF NP_709008 'aerobic respiration control sensor protein ArcB [Shigella flexneri 2a str. 301]' 100.00 778 100.00 100.00 1.45e-67 REF NP_755836 'aerobic respiration control sensor protein ArcB [Escherichia coli CFT073]' 100.00 778 99.20 100.00 2.21e-67 SWISS-PROT P0AEC3 'Aerobic respiration control sensor protein arcB' 100.00 778 100.00 100.00 1.45e-67 SWISS-PROT P0AEC4 'Aerobic respiration control sensor protein arcB' 100.00 778 100.00 100.00 1.45e-67 SWISS-PROT P58363 'Aerobic respiration control sensor protein arcB' 100.00 778 99.20 100.00 3.53e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HPt-ArcB bacteria 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $HPt-ArcB 'recombinant technology' 'E. coli' Escherichia coli K12 plasmid pSU2DH 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HPt-ArcB 1.5 mM 1.3 1.7 '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Pipp _Saveframe_category software _Name Pipp _Version 4.2.4 loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CA)HA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)HA _Sample_label . save_ save_HBHA(CBCACO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_HBHA(CBCA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _Sample_label . save_ save_2D_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_(H)C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH _Sample_label . save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_15N-edited_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label . save_ save_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label . save_ save_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 0.02 M pH 6.5 0.2 n/a temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 external indirect cylindrical external parallel_to_Bo 0.25144953 DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel_to_Bo . DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel_to_Bo 0.10132912 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name HPt-ArcB _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 . 3 GLU H H 8.67 0.03 1 2 . 3 GLU HA H 4.37 0.03 1 3 . 3 GLU HB2 H 2.12 0.03 2 4 . 3 GLU HB3 H 1.98 0.03 2 5 . 3 GLU HG2 H 2.31 0.03 1 6 . 3 GLU HG3 H 2.31 0.03 1 7 . 3 GLU CA C 56.55 0.50 1 8 . 3 GLU CB C 29.33 0.50 1 9 . 3 GLU C C 175.48 0.50 1 10 . 3 GLU CG C 35.69 0.50 1 11 . 3 GLU N N 123.84 0.25 1 12 . 4 GLU H H 8.40 0.03 1 13 . 4 GLU HA H 4.37 0.03 1 14 . 4 GLU HB2 H 2.09 0.03 2 15 . 4 GLU HB3 H 1.99 0.03 2 16 . 4 GLU HG2 H 2.32 0.03 1 17 . 4 GLU HG3 H 2.32 0.03 1 18 . 4 GLU CA C 55.94 0.50 1 19 . 4 GLU CB C 29.81 0.50 1 20 . 4 GLU C C 174.62 0.50 1 21 . 4 GLU CG C 35.66 0.50 1 22 . 4 GLU N N 122.35 0.25 1 23 . 5 ASN H H 8.22 0.03 1 24 . 5 ASN HA H 4.59 0.03 1 25 . 5 ASN HB2 H 2.86 0.03 2 26 . 5 ASN HB3 H 2.77 0.03 2 27 . 5 ASN HD21 H 6.93 0.03 2 28 . 5 ASN HD22 H 7.64 0.03 2 29 . 5 ASN CA C 54.49 0.50 1 30 . 5 ASN CB C 40.51 0.50 1 31 . 5 ASN C C 178.64 0.50 1 32 . 5 ASN N N 125.60 0.25 1 33 . 5 ASN ND2 N 113.04 0.25 1 34 . 6 SER HA H 4.43 0.03 1 35 . 6 SER HB2 H 3.97 0.03 1 36 . 6 SER HB3 H 3.97 0.03 1 37 . 6 SER CA C 58.82 0.50 1 38 . 6 SER CB C 62.83 0.50 1 39 . 6 SER C C 174.88 0.50 1 40 . 7 LYS H H 8.31 0.03 1 41 . 7 LYS HA H 4.37 0.03 1 42 . 7 LYS HB2 H 1.93 0.03 1 43 . 7 LYS HB3 H 1.93 0.03 1 44 . 7 LYS HG2 H 1.54 0.03 1 45 . 7 LYS HG3 H 1.54 0.03 1 46 . 7 LYS HD2 H 1.72 0.03 1 47 . 7 LYS HD3 H 1.72 0.03 1 48 . 7 LYS HE2 H 3.02 0.03 1 49 . 7 LYS HE3 H 3.02 0.03 1 50 . 7 LYS CA C 56.79 0.50 1 51 . 7 LYS CB C 31.70 0.50 1 52 . 7 LYS C C 177.20 0.50 1 53 . 7 LYS CG C 24.31 0.50 1 54 . 7 LYS CD C 28.87 0.50 1 55 . 7 LYS CE C 41.42 0.50 1 56 . 7 LYS N N 122.89 0.25 1 57 . 8 SER H H 8.26 0.03 1 58 . 8 SER HA H 4.12 0.03 1 59 . 8 SER HB2 H 3.93 0.03 1 60 . 8 SER HB3 H 3.93 0.03 1 61 . 8 SER CA C 60.64 0.50 1 62 . 8 SER CB C 62.60 0.50 1 63 . 8 SER C C 174.35 0.50 1 64 . 8 SER N N 116.33 0.25 1 65 . 9 GLU H H 8.32 0.03 1 66 . 9 GLU HA H 4.04 0.03 1 67 . 9 GLU HB2 H 2.07 0.03 1 68 . 9 GLU HB3 H 2.07 0.03 1 69 . 9 GLU HG2 H 2.37 0.03 1 70 . 9 GLU HG3 H 2.37 0.03 1 71 . 9 GLU CA C 57.88 0.50 1 72 . 9 GLU CB C 28.62 0.50 1 73 . 9 GLU C C 176.24 0.50 1 74 . 9 GLU CG C 36.18 0.50 1 75 . 9 GLU N N 119.98 0.25 1 76 . 10 ALA H H 7.67 0.03 1 77 . 10 ALA HA H 4.35 0.03 1 78 . 10 ALA HB H 1.49 0.03 1 79 . 10 ALA CA C 52.62 0.50 1 80 . 10 ALA CB C 18.29 0.50 1 81 . 10 ALA C C 178.00 0.50 1 82 . 10 ALA N N 120.22 0.25 1 83 . 11 LEU H H 7.76 0.03 1 84 . 11 LEU HA H 4.31 0.03 1 85 . 11 LEU HB2 H 1.80 0.03 2 86 . 11 LEU HB3 H 1.50 0.03 2 87 . 11 LEU HG H 1.89 0.03 1 88 . 11 LEU HD1 H 0.99 0.03 1 89 . 11 LEU HD2 H 0.75 0.03 1 90 . 11 LEU CA C 55.61 0.50 1 91 . 11 LEU CB C 42.76 0.50 1 92 . 11 LEU C C 176.42 0.50 1 93 . 11 LEU CG C 26.19 0.50 1 94 . 11 LEU CD1 C 24.98 0.50 1 95 . 11 LEU CD2 C 21.39 0.50 1 96 . 11 LEU N N 115.66 0.25 1 97 . 12 LEU H H 7.93 0.03 1 98 . 12 LEU HA H 5.20 0.03 1 99 . 12 LEU HB2 H 1.69 0.03 2 100 . 12 LEU HB3 H 0.95 0.03 2 101 . 12 LEU HG H 0.99 0.03 1 102 . 12 LEU HD1 H 0.57 0.03 1 103 . 12 LEU HD2 H 0.79 0.03 1 104 . 12 LEU CA C 51.82 0.50 1 105 . 12 LEU CB C 43.55 0.50 1 106 . 12 LEU C C 174.82 0.50 1 107 . 12 LEU CG C 26.04 0.50 1 108 . 12 LEU CD1 C 24.52 0.50 1 109 . 12 LEU CD2 C 22.70 0.50 1 110 . 12 LEU N N 117.97 0.25 1 111 . 13 ASP H H 8.60 0.03 1 112 . 13 ASP HA H 4.69 0.03 1 113 . 13 ASP HB2 H 2.99 0.03 2 114 . 13 ASP HB3 H 2.15 0.03 2 115 . 13 ASP CA C 50.40 0.50 1 116 . 13 ASP CB C 38.80 0.50 1 117 . 13 ASP C C 174.09 0.50 1 118 . 13 ASP N N 121.45 0.25 1 119 . 14 ILE H H 7.88 0.03 1 120 . 14 ILE HA H 3.46 0.03 1 121 . 14 ILE HB H 2.15 0.03 1 122 . 14 ILE HG2 H 0.97 0.03 1 123 . 14 ILE HD1 H 0.44 0.03 1 124 . 14 ILE CA C 64.42 0.50 1 125 . 14 ILE CB C 33.36 0.50 1 126 . 14 ILE C C 173.62 0.50 1 127 . 14 ILE CG2 C 16.78 0.50 1 128 . 14 ILE CD1 C 9.81 0.50 1 129 . 14 ILE N N 122.45 0.25 1 130 . 15 PRO HA H 4.36 0.03 1 131 . 15 PRO HB2 H 2.31 0.03 2 132 . 15 PRO HB3 H 1.82 0.03 2 133 . 15 PRO HG2 H 1.89 0.03 1 134 . 15 PRO HG3 H 1.89 0.03 1 135 . 15 PRO HD2 H 2.34 0.03 1 136 . 15 PRO HD3 H 2.34 0.03 1 137 . 15 PRO CA C 65.47 0.50 1 138 . 15 PRO CB C 30.23 0.50 1 139 . 15 PRO C C 179.30 0.50 1 140 . 15 PRO CG C 27.60 0.50 1 141 . 15 PRO CD C 48.79 0.50 1 142 . 16 MET H H 7.04 0.03 1 143 . 16 MET HA H 3.93 0.03 1 144 . 16 MET HB2 H 2.01 0.03 2 145 . 16 MET HB3 H 1.74 0.03 2 146 . 16 MET HG2 H 2.45 0.03 1 147 . 16 MET HG3 H 2.45 0.03 1 148 . 16 MET HE H 1.80 0.03 1 149 . 16 MET CA C 57.91 0.50 1 150 . 16 MET CB C 32.29 0.50 1 151 . 16 MET C C 177.42 0.50 1 152 . 16 MET CE C 16.84 0.50 1 153 . 16 MET N N 117.23 0.25 1 154 . 17 LEU H H 8.15 0.03 1 155 . 17 LEU HA H 3.86 0.03 1 156 . 17 LEU HB2 H 1.40 0.03 2 157 . 17 LEU HB3 H 1.14 0.03 2 158 . 17 LEU HG H 1.58 0.03 1 159 . 17 LEU HD1 H 0.30 0.03 1 160 . 17 LEU HD2 H 0.83 0.03 1 161 . 17 LEU CA C 57.52 0.50 1 162 . 17 LEU CB C 41.48 0.50 1 163 . 17 LEU C C 178.85 0.50 1 164 . 17 LEU CG C 26.00 0.50 1 165 . 17 LEU CD1 C 25.85 0.50 1 166 . 17 LEU CD2 C 21.68 0.50 1 167 . 17 LEU N N 121.44 0.25 1 168 . 18 GLU H H 9.23 0.03 1 169 . 18 GLU HA H 4.19 0.03 1 170 . 18 GLU HB2 H 2.25 0.03 2 171 . 18 GLU HB3 H 2.09 0.03 2 172 . 18 GLU HG2 H 2.86 0.03 2 173 . 18 GLU HG3 H 2.45 0.03 2 174 . 18 GLU CA C 59.64 0.50 1 175 . 18 GLU CB C 29.01 0.50 1 176 . 18 GLU C C 179.33 0.50 1 177 . 18 GLU CG C 37.22 0.50 1 178 . 18 GLU N N 118.17 0.25 1 179 . 19 GLN H H 7.62 0.03 1 180 . 19 GLN HA H 4.28 0.03 1 181 . 19 GLN HB2 H 2.27 0.03 1 182 . 19 GLN HB3 H 2.27 0.03 1 183 . 19 GLN HG2 H 2.55 0.03 2 184 . 19 GLN HG3 H 2.38 0.03 2 185 . 19 GLN HE21 H 6.76 0.03 2 186 . 19 GLN HE22 H 7.36 0.03 2 187 . 19 GLN CA C 58.30 0.50 1 188 . 19 GLN CB C 27.83 0.50 1 189 . 19 GLN C C 177.96 0.50 1 190 . 19 GLN CG C 33.76 0.50 1 191 . 19 GLN N N 119.53 0.25 1 192 . 19 GLN NE2 N 111.60 0.25 1 193 . 20 TYR H H 8.71 0.03 1 194 . 20 TYR HA H 4.51 0.03 1 195 . 20 TYR HB2 H 3.48 0.03 2 196 . 20 TYR HB3 H 3.04 0.03 2 197 . 20 TYR HD1 H 7.08 0.03 1 198 . 20 TYR HD2 H 7.08 0.03 1 199 . 20 TYR HE1 H 6.85 0.03 1 200 . 20 TYR HE2 H 6.85 0.03 1 201 . 20 TYR CA C 59.25 0.50 1 202 . 20 TYR CB C 37.14 0.50 1 203 . 20 TYR C C 178.08 0.50 1 204 . 20 TYR N N 120.94 0.25 1 205 . 21 LEU H H 8.85 0.03 1 206 . 21 LEU HA H 3.80 0.03 1 207 . 21 LEU HB2 H 2.06 0.03 2 208 . 21 LEU HB3 H 1.84 0.03 2 209 . 21 LEU HG H 1.93 0.03 1 210 . 21 LEU HD1 H 0.97 0.03 1 211 . 21 LEU HD2 H 0.90 0.03 1 212 . 21 LEU CA C 57.82 0.50 1 213 . 21 LEU CB C 41.09 0.50 1 214 . 21 LEU C C 178.05 0.50 1 215 . 21 LEU CG C 26.78 0.50 1 216 . 21 LEU CD1 C 24.67 0.50 1 217 . 21 LEU CD2 C 23.91 0.50 1 218 . 21 LEU N N 119.76 0.25 1 219 . 22 GLU H H 7.67 0.03 1 220 . 22 GLU HA H 4.11 0.03 1 221 . 22 GLU HB2 H 2.19 0.03 1 222 . 22 GLU HB3 H 2.19 0.03 1 223 . 22 GLU HG2 H 2.39 0.03 1 224 . 22 GLU HG3 H 2.39 0.03 1 225 . 22 GLU CA C 57.97 0.50 1 226 . 22 GLU CB C 29.36 0.50 1 227 . 22 GLU C C 177.12 0.50 1 228 . 22 GLU CG C 35.37 0.50 1 229 . 22 GLU N N 117.58 0.25 1 230 . 23 LEU H H 8.15 0.03 1 231 . 23 LEU HA H 4.37 0.03 1 232 . 23 LEU HB2 H 1.91 0.03 2 233 . 23 LEU HB3 H 1.70 0.03 2 234 . 23 LEU HG H 1.89 0.03 1 235 . 23 LEU HD1 H 0.97 0.03 1 236 . 23 LEU HD2 H 0.98 0.03 1 237 . 23 LEU CA C 56.79 0.50 1 238 . 23 LEU CB C 43.05 0.50 1 239 . 23 LEU C C 177.87 0.50 1 240 . 23 LEU CG C 26.35 0.50 1 241 . 23 LEU CD1 C 24.04 0.50 1 242 . 23 LEU CD2 C 22.79 0.50 1 243 . 23 LEU N N 118.15 0.25 1 244 . 24 VAL H H 8.26 0.03 1 245 . 24 VAL HA H 4.52 0.03 1 246 . 24 VAL HB H 2.27 0.03 1 247 . 24 VAL HG1 H 0.98 0.03 1 248 . 24 VAL HG2 H 0.94 0.03 1 249 . 24 VAL CA C 61.72 0.50 1 250 . 24 VAL CB C 33.61 0.50 1 251 . 24 VAL C C 175.82 0.50 1 252 . 24 VAL CG1 C 21.35 0.50 1 253 . 24 VAL CG2 C 19.29 0.50 1 254 . 24 VAL N N 112.88 0.25 1 255 . 25 GLY H H 8.09 0.03 1 256 . 25 GLY HA2 H 4.77 0.03 2 257 . 25 GLY HA3 H 4.20 0.03 2 258 . 25 GLY CA C 44.18 0.50 1 259 . 25 GLY C C 171.07 0.50 1 260 . 25 GLY N N 110.89 0.25 1 261 . 26 PRO HA H 4.20 0.03 1 262 . 26 PRO HB2 H 2.10 0.03 1 263 . 26 PRO HB3 H 2.10 0.03 1 264 . 26 PRO HG2 H 2.13 0.03 1 265 . 26 PRO HG3 H 2.13 0.03 1 266 . 26 PRO HD2 H 3.62 0.03 2 267 . 26 PRO HD3 H 4.00 0.03 2 268 . 26 PRO CA C 64.11 0.50 1 269 . 26 PRO CB C 31.30 0.50 1 270 . 26 PRO C C 177.31 0.50 1 271 . 26 PRO CG C 26.58 0.50 1 272 . 26 PRO CD C 48.82 0.50 1 273 . 27 LYS H H 8.23 0.03 1 274 . 27 LYS HA H 4.19 0.03 1 275 . 27 LYS HB2 H 1.84 0.03 1 276 . 27 LYS HB3 H 1.84 0.03 1 277 . 27 LYS HG2 H 1.45 0.03 1 278 . 27 LYS HG3 H 1.45 0.03 1 279 . 27 LYS HE2 H 3.09 0.03 1 280 . 27 LYS HE3 H 3.09 0.03 1 281 . 27 LYS CA C 58.64 0.50 1 282 . 27 LYS CB C 31.53 0.50 1 283 . 27 LYS C C 177.04 0.50 1 284 . 27 LYS CG C 24.31 0.50 1 285 . 27 LYS CD C 28.66 0.50 1 286 . 27 LYS CE C 41.57 0.50 1 287 . 27 LYS N N 120.66 0.25 1 288 . 28 LEU H H 7.54 0.03 1 289 . 28 LEU HA H 4.22 0.03 1 290 . 28 LEU HB2 H 1.62 0.03 1 291 . 28 LEU HB3 H 1.62 0.03 1 292 . 28 LEU HG H 1.64 0.03 1 293 . 28 LEU HD1 H 0.93 0.03 1 294 . 28 LEU HD2 H 0.73 0.03 1 295 . 28 LEU CA C 57.47 0.50 1 296 . 28 LEU CB C 41.22 0.50 1 297 . 28 LEU C C 179.76 0.50 1 298 . 28 LEU CG C 27.20 0.50 1 299 . 28 LEU CD1 C 23.64 0.50 1 300 . 28 LEU CD2 C 23.85 0.50 1 301 . 28 LEU N N 118.07 0.25 1 302 . 29 ILE H H 7.26 0.03 1 303 . 29 ILE HA H 3.89 0.03 1 304 . 29 ILE HB H 2.16 0.03 1 305 . 29 ILE HG12 H 1.72 0.03 1 306 . 29 ILE HG13 H 1.72 0.03 1 307 . 29 ILE HG2 H 1.03 0.03 1 308 . 29 ILE HD1 H 1.08 0.03 1 309 . 29 ILE CA C 63.45 0.50 1 310 . 29 ILE CB C 37.43 0.50 1 311 . 29 ILE C C 177.06 0.50 1 312 . 29 ILE CG1 C 27.99 0.50 1 313 . 29 ILE CG2 C 16.83 0.50 1 314 . 29 ILE CD1 C 12.96 0.50 1 315 . 29 ILE N N 117.97 0.25 1 316 . 30 THR H H 8.58 0.03 1 317 . 30 THR HA H 4.01 0.03 1 318 . 30 THR HB H 4.44 0.03 1 319 . 30 THR HG2 H 1.36 0.03 1 320 . 30 THR CA C 66.28 0.50 1 321 . 30 THR CB C 67.16 0.50 1 322 . 30 THR C C 177.51 0.50 1 323 . 30 THR CG2 C 21.74 0.50 1 324 . 30 THR N N 114.32 0.25 1 325 . 31 ASP H H 9.13 0.03 1 326 . 31 ASP HA H 4.62 0.03 1 327 . 31 ASP HB2 H 2.94 0.03 2 328 . 31 ASP HB3 H 2.69 0.03 2 329 . 31 ASP CA C 56.69 0.50 1 330 . 31 ASP CB C 38.98 0.50 1 331 . 31 ASP C C 178.87 0.50 1 332 . 31 ASP N N 125.15 0.25 1 333 . 32 GLY H H 7.89 0.03 1 334 . 32 GLY HA2 H 3.95 0.03 1 335 . 32 GLY HA3 H 3.95 0.03 1 336 . 32 GLY CA C 46.49 0.50 1 337 . 32 GLY C C 176.69 0.50 1 338 . 32 GLY N N 108.59 0.25 1 339 . 33 LEU H H 8.95 0.03 1 340 . 33 LEU HA H 4.32 0.03 1 341 . 33 LEU HB2 H 2.12 0.03 2 342 . 33 LEU HB3 H 1.76 0.03 2 343 . 33 LEU HG H 2.11 0.03 1 344 . 33 LEU HD1 H 1.22 0.03 1 345 . 33 LEU HD2 H 1.11 0.03 1 346 . 33 LEU CA C 56.78 0.50 1 347 . 33 LEU CB C 41.87 0.50 1 348 . 33 LEU C C 176.77 0.50 1 349 . 33 LEU CG C 25.80 0.50 1 350 . 33 LEU CD1 C 24.14 0.50 1 351 . 33 LEU CD2 C 25.22 0.50 1 352 . 33 LEU N N 125.26 0.25 1 353 . 34 ALA H H 7.98 0.03 1 354 . 34 ALA HA H 4.48 0.03 1 355 . 34 ALA HB H 1.68 0.03 1 356 . 34 ALA CA C 54.44 0.50 1 357 . 34 ALA CB C 17.14 0.50 1 358 . 34 ALA C C 180.52 0.50 1 359 . 34 ALA N N 122.25 0.25 1 360 . 35 VAL H H 7.41 0.03 1 361 . 35 VAL HA H 3.73 0.03 1 362 . 35 VAL HB H 2.29 0.03 1 363 . 35 VAL HG1 H 1.06 0.03 1 364 . 35 VAL HG2 H 1.18 0.03 1 365 . 35 VAL CA C 65.86 0.50 1 366 . 35 VAL CB C 31.32 0.50 1 367 . 35 VAL C C 177.01 0.50 1 368 . 35 VAL CG1 C 20.85 0.50 1 369 . 35 VAL CG2 C 21.81 0.50 1 370 . 35 VAL N N 118.34 0.25 1 371 . 36 PHE H H 8.10 0.03 1 372 . 36 PHE HA H 4.04 0.03 1 373 . 36 PHE HB2 H 3.47 0.03 2 374 . 36 PHE HB3 H 3.31 0.03 2 375 . 36 PHE HD1 H 7.12 0.03 1 376 . 36 PHE HD2 H 7.12 0.03 1 377 . 36 PHE HE1 H 7.50 0.03 1 378 . 36 PHE HE2 H 7.50 0.03 1 379 . 36 PHE CA C 62.15 0.50 1 380 . 36 PHE CB C 38.99 0.50 1 381 . 36 PHE C C 176.28 0.50 1 382 . 36 PHE N N 122.09 0.25 1 383 . 37 GLU H H 9.14 0.03 1 384 . 37 GLU HA H 4.01 0.03 1 385 . 37 GLU HB2 H 2.35 0.03 1 386 . 37 GLU HB3 H 2.35 0.03 1 387 . 37 GLU HG2 H 2.82 0.03 2 388 . 37 GLU HG3 H 2.56 0.03 2 389 . 37 GLU CA C 59.42 0.50 1 390 . 37 GLU CB C 30.10 0.50 1 391 . 37 GLU C C 176.82 0.50 1 392 . 37 GLU CG C 37.65 0.50 1 393 . 37 GLU N N 116.62 0.25 1 394 . 38 LYS H H 7.42 0.03 1 395 . 38 LYS HA H 4.20 0.03 1 396 . 38 LYS HB2 H 1.99 0.03 1 397 . 38 LYS HB3 H 1.99 0.03 1 398 . 38 LYS HG2 H 1.52 0.03 1 399 . 38 LYS HG3 H 1.52 0.03 1 400 . 38 LYS HD2 H 1.65 0.03 1 401 . 38 LYS HD3 H 1.65 0.03 1 402 . 38 LYS HE2 H 3.04 0.03 1 403 . 38 LYS HE3 H 3.04 0.03 1 404 . 38 LYS CA C 57.45 0.50 1 405 . 38 LYS CB C 32.21 0.50 1 406 . 38 LYS C C 177.87 0.50 1 407 . 38 LYS CG C 24.52 0.50 1 408 . 38 LYS CD C 29.06 0.50 1 409 . 38 LYS CE C 41.52 0.50 1 410 . 38 LYS N N 116.91 0.25 1 411 . 39 MET H H 7.74 0.03 1 412 . 39 MET HA H 4.14 0.03 1 413 . 39 MET HB2 H 1.29 0.03 2 414 . 39 MET HB3 H 1.55 0.03 2 415 . 39 MET HG2 H 2.58 0.03 1 416 . 39 MET HG3 H 2.58 0.03 1 417 . 39 MET HE H 2.03 0.03 1 418 . 39 MET CA C 54.93 0.50 1 419 . 39 MET CB C 32.22 0.50 1 420 . 39 MET C C 176.58 0.50 1 421 . 39 MET CE C 16.15 0.50 1 422 . 39 MET N N 117.25 0.25 1 423 . 40 MET H H 7.75 0.03 1 424 . 40 MET HE H 1.59 0.03 1 425 . 40 MET CA C 57.55 0.50 1 426 . 40 MET CB C 27.09 0.50 1 427 . 40 MET C C 178.57 0.50 1 428 . 40 MET CE C 16.61 0.50 1 429 . 40 MET N N 119.90 0.25 1 430 . 41 PRO HA H 4.16 0.03 1 431 . 41 PRO HB2 H 2.50 0.03 2 432 . 41 PRO HB3 H 1.87 0.03 2 433 . 41 PRO HG2 H 2.31 0.03 1 434 . 41 PRO HG3 H 2.31 0.03 1 435 . 41 PRO HD2 H 3.43 0.03 2 436 . 41 PRO HD3 H 3.24 0.03 2 437 . 41 PRO CA C 65.96 0.50 1 438 . 41 PRO CB C 29.90 0.50 1 439 . 41 PRO C C 179.27 0.50 1 440 . 41 PRO CG C 28.27 0.50 1 441 . 41 PRO CD C 49.69 0.50 1 442 . 42 GLY H H 7.57 0.03 1 443 . 42 GLY HA2 H 3.88 0.03 1 444 . 42 GLY HA3 H 3.88 0.03 1 445 . 42 GLY CA C 46.08 0.50 1 446 . 42 GLY C C 175.34 0.50 1 447 . 42 GLY N N 105.96 0.25 1 448 . 43 TYR H H 7.58 0.03 1 449 . 43 TYR HA H 4.98 0.03 1 450 . 43 TYR HB2 H 3.19 0.03 2 451 . 43 TYR HB3 H 3.02 0.03 2 452 . 43 TYR HD1 H 7.09 0.03 1 453 . 43 TYR HD2 H 7.09 0.03 1 454 . 43 TYR HE1 H 6.55 0.03 1 455 . 43 TYR HE2 H 6.55 0.03 1 456 . 43 TYR CA C 56.85 0.50 1 457 . 43 TYR CB C 36.19 0.50 1 458 . 43 TYR C C 178.40 0.50 1 459 . 43 TYR N N 122.28 0.25 1 460 . 44 VAL H H 8.62 0.03 1 461 . 44 VAL HA H 3.53 0.03 1 462 . 44 VAL HB H 2.13 0.03 1 463 . 44 VAL HG1 H 1.06 0.03 1 464 . 44 VAL HG2 H 0.88 0.03 1 465 . 44 VAL CA C 66.32 0.50 1 466 . 44 VAL CB C 30.78 0.50 1 467 . 44 VAL C C 176.90 0.50 1 468 . 44 VAL CG1 C 21.20 0.50 1 469 . 44 VAL CG2 C 22.60 0.50 1 470 . 44 VAL N N 117.54 0.25 1 471 . 45 SER H H 7.95 0.03 1 472 . 45 SER HA H 4.46 0.03 1 473 . 45 SER HB2 H 4.11 0.03 1 474 . 45 SER HB3 H 4.11 0.03 1 475 . 45 SER CA C 61.40 0.50 1 476 . 45 SER CB C 62.33 0.50 1 477 . 45 SER C C 177.10 0.50 1 478 . 45 SER N N 115.27 0.25 1 479 . 46 VAL H H 8.14 0.03 1 480 . 46 VAL HA H 3.79 0.03 1 481 . 46 VAL HB H 2.25 0.03 1 482 . 46 VAL HG1 H 0.91 0.03 1 483 . 46 VAL HG2 H 1.13 0.03 1 484 . 46 VAL CA C 65.85 0.50 1 485 . 46 VAL CB C 31.11 0.50 1 486 . 46 VAL C C 177.97 0.50 1 487 . 46 VAL CG1 C 21.43 0.50 1 488 . 46 VAL CG2 C 22.56 0.50 1 489 . 46 VAL N N 124.09 0.25 1 490 . 47 LEU H H 8.53 0.03 1 491 . 47 LEU HA H 3.92 0.03 1 492 . 47 LEU HB2 H 1.96 0.03 1 493 . 47 LEU HB3 H 1.96 0.03 1 494 . 47 LEU HG H 1.75 0.03 1 495 . 47 LEU HD1 H 1.04 0.03 1 496 . 47 LEU HD2 H 1.01 0.03 1 497 . 47 LEU CA C 58.51 0.50 1 498 . 47 LEU CB C 41.77 0.50 1 499 . 47 LEU C C 177.48 0.50 1 500 . 47 LEU CG C 26.11 0.50 1 501 . 47 LEU CD1 C 24.97 0.50 1 502 . 47 LEU CD2 C 26.24 0.50 1 503 . 47 LEU N N 122.96 0.25 1 504 . 48 GLU H H 8.55 0.03 1 505 . 48 GLU HA H 4.00 0.03 1 506 . 48 GLU HB2 H 2.18 0.03 1 507 . 48 GLU HB3 H 2.18 0.03 1 508 . 48 GLU HG2 H 2.48 0.03 2 509 . 48 GLU HG3 H 2.58 0.03 2 510 . 48 GLU CA C 59.71 0.50 1 511 . 48 GLU CB C 29.43 0.50 1 512 . 48 GLU C C 178.56 0.50 1 513 . 48 GLU CG C 36.54 0.50 1 514 . 48 GLU N N 116.82 0.25 1 515 . 49 SER H H 8.33 0.03 1 516 . 49 SER HA H 4.33 0.03 1 517 . 49 SER HB2 H 4.09 0.03 1 518 . 49 SER HB3 H 4.09 0.03 1 519 . 49 SER CA C 61.21 0.50 1 520 . 49 SER CB C 61.87 0.50 1 521 . 49 SER C C 176.83 0.50 1 522 . 49 SER N N 116.55 0.25 1 523 . 50 ASN H H 8.73 0.03 1 524 . 50 ASN HA H 4.66 0.03 1 525 . 50 ASN HB2 H 2.83 0.03 2 526 . 50 ASN HB3 H 2.98 0.03 2 527 . 50 ASN HD21 H 5.86 0.03 2 528 . 50 ASN HD22 H 7.33 0.03 2 529 . 50 ASN CA C 55.44 0.50 1 530 . 50 ASN CB C 37.56 0.50 1 531 . 50 ASN C C 176.26 0.50 1 532 . 50 ASN N N 121.93 0.25 1 533 . 50 ASN ND2 N 110.32 0.25 1 534 . 51 LEU H H 8.29 0.03 1 535 . 51 LEU HA H 4.24 0.03 1 536 . 51 LEU HB2 H 2.29 0.03 2 537 . 51 LEU HB3 H 1.54 0.03 2 538 . 51 LEU HG H 1.59 0.03 1 539 . 51 LEU HD1 H 0.86 0.03 1 540 . 51 LEU HD2 H 1.03 0.03 1 541 . 51 LEU CA C 58.02 0.50 1 542 . 51 LEU CB C 40.53 0.50 1 543 . 51 LEU C C 179.86 0.50 1 544 . 51 LEU CG C 25.84 0.50 1 545 . 51 LEU CD1 C 22.39 0.50 1 546 . 51 LEU CD2 C 25.58 0.50 1 547 . 51 LEU N N 123.20 0.25 1 548 . 52 THR H H 8.37 0.03 1 549 . 52 THR HA H 3.98 0.03 1 550 . 52 THR HB H 4.32 0.03 1 551 . 52 THR HG2 H 1.34 0.03 1 552 . 52 THR CA C 65.81 0.50 1 553 . 52 THR CB C 67.86 0.50 1 554 . 52 THR C C 175.01 0.50 1 555 . 52 THR CG2 C 21.34 0.50 1 556 . 52 THR N N 118.11 0.25 1 557 . 53 ALA H H 7.75 0.03 1 558 . 53 ALA HA H 4.37 0.03 1 559 . 53 ALA HB H 1.58 0.03 1 560 . 53 ALA CA C 51.70 0.50 1 561 . 53 ALA CB C 18.36 0.50 1 562 . 53 ALA C C 175.43 0.50 1 563 . 53 ALA N N 121.17 0.25 1 564 . 54 GLN H H 8.04 0.03 1 565 . 54 GLN HA H 3.83 0.03 1 566 . 54 GLN HB2 H 2.37 0.03 1 567 . 54 GLN HB3 H 2.37 0.03 1 568 . 54 GLN HG2 H 2.39 0.03 1 569 . 54 GLN HG3 H 2.39 0.03 1 570 . 54 GLN HE21 H 6.80 0.03 2 571 . 54 GLN HE22 H 7.56 0.03 2 572 . 54 GLN CA C 56.09 0.50 1 573 . 54 GLN CB C 25.58 0.50 1 574 . 54 GLN C C 174.10 0.50 1 575 . 54 GLN CG C 33.63 0.50 1 576 . 54 GLN N N 116.27 0.25 1 577 . 54 GLN NE2 N 112.30 0.25 1 578 . 55 ASP H H 8.33 0.03 1 579 . 55 ASP HA H 4.83 0.03 1 580 . 55 ASP HB2 H 3.11 0.03 2 581 . 55 ASP HB3 H 2.45 0.03 2 582 . 55 ASP CA C 51.54 0.50 1 583 . 55 ASP CB C 39.66 0.50 1 584 . 55 ASP C C 174.75 0.50 1 585 . 55 ASP N N 118.93 0.25 1 586 . 56 LYS H H 8.10 0.03 1 587 . 56 LYS HA H 4.09 0.03 1 588 . 56 LYS HB2 H 2.00 0.03 2 589 . 56 LYS HB3 H 1.97 0.03 2 590 . 56 LYS HG2 H 1.52 0.03 1 591 . 56 LYS HG3 H 1.52 0.03 1 592 . 56 LYS HD2 H 1.73 0.03 1 593 . 56 LYS HD3 H 1.73 0.03 1 594 . 56 LYS CA C 60.23 0.50 1 595 . 56 LYS CB C 32.09 0.50 1 596 . 56 LYS C C 177.09 0.50 1 597 . 56 LYS CG C 24.55 0.50 1 598 . 56 LYS CD C 29.05 0.50 1 599 . 56 LYS CE C 41.11 0.50 1 600 . 56 LYS N N 125.25 0.25 1 601 . 57 LYS H H 8.13 0.03 1 602 . 57 LYS HA H 3.98 0.03 1 603 . 57 LYS HB2 H 1.90 0.03 1 604 . 57 LYS HB3 H 1.90 0.03 1 605 . 57 LYS HG2 H 1.50 0.03 1 606 . 57 LYS HG3 H 1.50 0.03 1 607 . 57 LYS HD2 H 1.73 0.03 1 608 . 57 LYS HD3 H 1.73 0.03 1 609 . 57 LYS HE2 H 3.06 0.03 1 610 . 57 LYS HE3 H 3.06 0.03 1 611 . 57 LYS CA C 58.97 0.50 1 612 . 57 LYS CB C 31.33 0.50 1 613 . 57 LYS C C 178.37 0.50 1 614 . 57 LYS CG C 24.16 0.50 1 615 . 57 LYS CD C 28.88 0.50 1 616 . 57 LYS CE C 41.36 0.50 1 617 . 57 LYS N N 117.97 0.25 1 618 . 58 GLY H H 8.22 0.03 1 619 . 58 GLY HA2 H 3.67 0.03 2 620 . 58 GLY HA3 H 3.91 0.03 2 621 . 58 GLY CA C 46.68 0.50 1 622 . 58 GLY C C 176.74 0.50 1 623 . 58 GLY N N 108.30 0.25 1 624 . 59 ILE H H 8.43 0.03 1 625 . 59 ILE HA H 3.59 0.03 1 626 . 59 ILE HB H 2.32 0.03 1 627 . 59 ILE HG2 H 1.15 0.03 1 628 . 59 ILE HD1 H 0.94 0.03 1 629 . 59 ILE CA C 65.80 0.50 1 630 . 59 ILE CB C 38.61 0.50 1 631 . 59 ILE C C 176.33 0.50 1 632 . 59 ILE CG1 C 28.54 0.50 1 633 . 59 ILE CG2 C 18.29 0.50 1 634 . 59 ILE CD1 C 13.86 0.50 1 635 . 59 ILE N N 123.90 0.25 1 636 . 60 VAL H H 8.03 0.03 1 637 . 60 VAL HA H 3.71 0.03 1 638 . 60 VAL HB H 2.27 0.03 1 639 . 60 VAL HG1 H 1.03 0.03 1 640 . 60 VAL HG2 H 1.16 0.03 1 641 . 60 VAL CA C 66.35 0.50 1 642 . 60 VAL CB C 31.33 0.50 1 643 . 60 VAL C C 177.49 0.50 1 644 . 60 VAL CG1 C 20.27 0.50 1 645 . 60 VAL CG2 C 22.23 0.50 1 646 . 60 VAL N N 118.99 0.25 1 647 . 61 GLU H H 8.34 0.03 1 648 . 61 GLU HA H 4.12 0.03 1 649 . 61 GLU HB2 H 2.18 0.03 1 650 . 61 GLU HB3 H 2.18 0.03 1 651 . 61 GLU HG2 H 2.36 0.03 1 652 . 61 GLU HG3 H 2.36 0.03 1 653 . 61 GLU CA C 58.74 0.50 1 654 . 61 GLU CB C 28.96 0.50 1 655 . 61 GLU C C 179.16 0.50 1 656 . 61 GLU CG C 35.78 0.50 1 657 . 61 GLU N N 118.48 0.25 1 658 . 62 GLU H H 8.14 0.03 1 659 . 62 GLU HA H 4.18 0.03 1 660 . 62 GLU HB2 H 2.03 0.03 1 661 . 62 GLU HB3 H 2.03 0.03 1 662 . 62 GLU HG2 H 2.65 0.03 2 663 . 62 GLU HG3 H 2.21 0.03 2 664 . 62 GLU CA C 58.22 0.50 1 665 . 62 GLU CB C 28.07 0.50 1 666 . 62 GLU C C 179.21 0.50 1 667 . 62 GLU CG C 34.77 0.50 1 668 . 62 GLU N N 120.36 0.25 1 669 . 63 GLY H H 8.90 0.03 1 670 . 63 GLY HA2 H 3.65 0.03 2 671 . 63 GLY HA3 H 3.59 0.03 2 672 . 63 GLY CA C 47.27 0.50 1 673 . 63 GLY C C 173.58 0.50 1 674 . 63 GLY N N 107.27 0.25 1 675 . 64 HIS H H 8.53 0.03 1 676 . 64 HIS HA H 4.30 0.03 1 677 . 64 HIS HB2 H 3.49 0.03 2 678 . 64 HIS HB3 H 3.36 0.03 2 679 . 64 HIS HD2 H 7.22 0.03 1 680 . 64 HIS HE1 H 8.26 0.03 1 681 . 64 HIS CA C 58.91 0.50 1 682 . 64 HIS CB C 28.29 0.50 1 683 . 64 HIS C C 177.37 0.50 1 684 . 64 HIS N N 120.61 0.25 1 685 . 64 HIS ND1 N 186.61 0.25 1 686 . 64 HIS NE2 N 184.04 0.25 1 687 . 65 LYS H H 7.71 0.03 1 688 . 65 LYS HA H 3.80 0.03 1 689 . 65 LYS HB2 H 1.61 0.03 2 690 . 65 LYS HB3 H 1.41 0.03 2 691 . 65 LYS HG2 H 1.44 0.03 1 692 . 65 LYS HG3 H 1.44 0.03 1 693 . 65 LYS HD2 H 1.58 0.03 1 694 . 65 LYS HD3 H 1.58 0.03 1 695 . 65 LYS HE2 H 2.83 0.03 1 696 . 65 LYS HE3 H 2.83 0.03 1 697 . 65 LYS CA C 58.99 0.50 1 698 . 65 LYS CB C 31.52 0.50 1 699 . 65 LYS C C 178.95 0.50 1 700 . 65 LYS CG C 24.35 0.50 1 701 . 65 LYS CD C 29.17 0.50 1 702 . 65 LYS CE C 41.41 0.50 1 703 . 65 LYS N N 121.09 0.25 1 704 . 66 ILE H H 8.06 0.03 1 705 . 66 ILE HA H 3.38 0.03 1 706 . 66 ILE HB H 1.67 0.03 1 707 . 66 ILE HG2 H 0.95 0.03 1 708 . 66 ILE HD1 H 0.80 0.03 1 709 . 66 ILE CA C 65.24 0.50 1 710 . 66 ILE CB C 38.21 0.50 1 711 . 66 ILE C C 175.97 0.50 1 712 . 66 ILE CG1 C 29.22 0.50 1 713 . 66 ILE CG2 C 16.36 0.50 1 714 . 66 ILE CD1 C 14.87 0.50 1 715 . 66 ILE N N 120.11 0.25 1 716 . 67 LYS H H 8.58 0.03 1 717 . 67 LYS HA H 3.86 0.03 1 718 . 67 LYS HB2 H 1.93 0.03 2 719 . 67 LYS HB3 H 1.71 0.03 2 720 . 67 LYS HG2 H 1.40 0.03 1 721 . 67 LYS HG3 H 1.40 0.03 1 722 . 67 LYS HD2 H 1.67 0.03 1 723 . 67 LYS HD3 H 1.67 0.03 1 724 . 67 LYS HE2 H 2.92 0.03 1 725 . 67 LYS HE3 H 2.92 0.03 1 726 . 67 LYS CA C 60.02 0.50 1 727 . 67 LYS CB C 31.74 0.50 1 728 . 67 LYS C C 178.71 0.50 1 729 . 67 LYS CG C 23.81 0.50 1 730 . 67 LYS CD C 28.93 0.50 1 731 . 67 LYS CE C 41.30 0.50 1 732 . 67 LYS N N 120.14 0.25 1 733 . 68 GLY H H 7.62 0.03 1 734 . 68 GLY HA2 H 3.93 0.03 2 735 . 68 GLY HA3 H 3.80 0.03 2 736 . 68 GLY CA C 46.21 0.50 1 737 . 68 GLY C C 175.49 0.50 1 738 . 68 GLY N N 104.51 0.25 1 739 . 69 ALA H H 8.07 0.03 1 740 . 69 ALA HA H 4.32 0.03 1 741 . 69 ALA HB H 1.79 0.03 1 742 . 69 ALA CA C 54.40 0.50 1 743 . 69 ALA CB C 17.77 0.50 1 744 . 69 ALA C C 179.44 0.50 1 745 . 69 ALA N N 125.96 0.25 1 746 . 70 ALA H H 9.32 0.03 1 747 . 70 ALA HA H 3.68 0.03 1 748 . 70 ALA HB H 1.44 0.03 1 749 . 70 ALA CA C 53.72 0.50 1 750 . 70 ALA CB C 17.33 0.50 1 751 . 70 ALA C C 179.56 0.50 1 752 . 70 ALA N N 119.96 0.25 1 753 . 71 GLY H H 8.15 0.03 1 754 . 71 GLY HA2 H 3.95 0.03 2 755 . 71 GLY HA3 H 3.73 0.03 2 756 . 71 GLY CA C 46.10 0.50 1 757 . 71 GLY C C 176.02 0.50 1 758 . 71 GLY N N 104.63 0.25 1 759 . 72 SER H H 7.59 0.03 1 760 . 72 SER HA H 4.29 0.03 1 761 . 72 SER HB2 H 4.04 0.03 1 762 . 72 SER HB3 H 4.04 0.03 1 763 . 72 SER CA C 60.75 0.50 1 764 . 72 SER CB C 62.86 0.50 1 765 . 72 SER C C 174.05 0.50 1 766 . 72 SER N N 115.30 0.25 1 767 . 73 VAL H H 6.83 0.03 1 768 . 73 VAL HA H 4.47 0.03 1 769 . 73 VAL HB H 2.41 0.03 1 770 . 73 VAL HG1 H 0.84 0.03 1 771 . 73 VAL HG2 H 0.58 0.03 1 772 . 73 VAL CA C 59.31 0.50 1 773 . 73 VAL CB C 31.11 0.50 1 774 . 73 VAL C C 172.23 0.50 1 775 . 73 VAL CG1 C 20.85 0.50 1 776 . 73 VAL CG2 C 18.53 0.50 1 777 . 73 VAL N N 110.85 0.25 1 778 . 74 GLY H H 7.06 0.03 1 779 . 74 GLY HA2 H 3.90 0.03 1 780 . 74 GLY HA3 H 3.90 0.03 1 781 . 74 GLY CA C 46.20 0.50 1 782 . 74 GLY C C 174.37 0.50 1 783 . 74 GLY N N 102.48 0.25 1 784 . 75 LEU H H 7.59 0.03 1 785 . 75 LEU HA H 4.61 0.03 1 786 . 75 LEU HB2 H 1.81 0.03 2 787 . 75 LEU HB3 H 1.51 0.03 2 788 . 75 LEU HG H 1.47 0.03 1 789 . 75 LEU HD1 H 0.43 0.03 1 790 . 75 LEU HD2 H 0.83 0.03 1 791 . 75 LEU CA C 52.77 0.50 1 792 . 75 LEU CB C 38.47 0.50 1 793 . 75 LEU C C 175.15 0.50 1 794 . 75 LEU CD1 C 27.49 0.50 1 795 . 75 LEU CD2 C 23.90 0.50 1 796 . 75 LEU N N 120.92 0.25 1 797 . 76 ARG H H 7.21 0.03 1 798 . 76 ARG HA H 4.04 0.03 1 799 . 76 ARG HB2 H 1.59 0.03 2 800 . 76 ARG HB3 H 1.38 0.03 2 801 . 76 ARG HG2 H 1.66 0.03 1 802 . 76 ARG HG3 H 1.66 0.03 1 803 . 76 ARG HD2 H 3.10 0.03 1 804 . 76 ARG HD3 H 3.10 0.03 1 805 . 76 ARG CA C 58.39 0.50 1 806 . 76 ARG CB C 30.91 0.50 1 807 . 76 ARG C C 176.70 0.50 1 808 . 76 ARG CG C 25.55 0.50 1 809 . 76 ARG CD C 43.07 0.50 1 810 . 76 ARG N N 125.72 0.25 1 811 . 77 HIS H H 7.92 0.03 1 812 . 77 HIS HA H 4.72 0.03 1 813 . 77 HIS HB2 H 3.66 0.03 1 814 . 77 HIS HB3 H 3.66 0.03 1 815 . 77 HIS HD2 H 7.49 0.03 1 816 . 77 HIS HE1 H 8.15 0.03 1 817 . 77 HIS CA C 57.25 0.50 1 818 . 77 HIS CB C 28.03 0.50 1 819 . 77 HIS C C 175.65 0.50 1 820 . 77 HIS N N 120.22 0.25 1 821 . 77 HIS ND1 N 190.32 0.25 1 822 . 77 HIS NE2 N 178.48 0.25 1 823 . 78 LEU H H 7.83 0.03 1 824 . 78 LEU HA H 3.76 0.03 1 825 . 78 LEU HB2 H 1.91 0.03 2 826 . 78 LEU HB3 H 1.20 0.03 2 827 . 78 LEU HG H 2.29 0.03 1 828 . 78 LEU HD1 H 1.53 0.03 1 829 . 78 LEU HD2 H 0.81 0.03 1 830 . 78 LEU CA C 57.01 0.50 1 831 . 78 LEU CB C 40.13 0.50 1 832 . 78 LEU C C 177.72 0.50 1 833 . 78 LEU CG C 26.06 0.50 1 834 . 78 LEU CD1 C 26.70 0.50 1 835 . 78 LEU CD2 C 20.38 0.50 1 836 . 78 LEU N N 118.00 0.25 1 837 . 79 GLN H H 8.58 0.03 1 838 . 79 GLN HA H 3.79 0.03 1 839 . 79 GLN HB2 H 2.36 0.03 2 840 . 79 GLN HB3 H 1.76 0.03 2 841 . 79 GLN HG2 H 2.53 0.03 2 842 . 79 GLN HG3 H 2.28 0.03 2 843 . 79 GLN CA C 59.44 0.50 1 844 . 79 GLN CB C 27.86 0.50 1 845 . 79 GLN C C 176.51 0.50 1 846 . 79 GLN CG C 33.07 0.50 1 847 . 79 GLN N N 120.22 0.25 1 848 . 80 GLN H H 8.27 0.03 1 849 . 80 GLN HA H 3.93 0.03 1 850 . 80 GLN HB2 H 2.23 0.03 2 851 . 80 GLN HB3 H 2.07 0.03 2 852 . 80 GLN HG2 H 2.36 0.03 1 853 . 80 GLN HG3 H 2.36 0.03 1 854 . 80 GLN HE21 H 6.92 0.03 2 855 . 80 GLN HE22 H 7.03 0.03 2 856 . 80 GLN CA C 57.78 0.50 1 857 . 80 GLN CB C 26.99 0.50 1 858 . 80 GLN C C 178.02 0.50 1 859 . 80 GLN CG C 31.86 0.50 1 860 . 80 GLN N N 119.95 0.25 1 861 . 80 GLN NE2 N 110.97 0.25 1 862 . 81 LEU H H 7.73 0.03 1 863 . 81 LEU HA H 3.75 0.03 1 864 . 81 LEU HB2 H 1.77 0.03 2 865 . 81 LEU HB3 H 1.14 0.03 2 866 . 81 LEU HG H 1.54 0.03 1 867 . 81 LEU HD1 H 0.64 0.03 1 868 . 81 LEU HD2 H 0.87 0.03 1 869 . 81 LEU CA C 57.30 0.50 1 870 . 81 LEU CB C 42.31 0.50 1 871 . 81 LEU C C 178.56 0.50 1 872 . 81 LEU CG C 25.93 0.50 1 873 . 81 LEU CD1 C 24.29 0.50 1 874 . 81 LEU CD2 C 21.87 0.50 1 875 . 81 LEU N N 119.98 0.25 1 876 . 82 GLY H H 8.39 0.03 1 877 . 82 GLY HA2 H 3.44 0.03 2 878 . 82 GLY HA3 H 3.32 0.03 2 879 . 82 GLY CA C 47.00 0.50 1 880 . 82 GLY C C 172.91 0.50 1 881 . 82 GLY N N 106.65 0.25 1 882 . 83 GLN H H 8.62 0.03 1 883 . 83 GLN HA H 4.04 0.03 1 884 . 83 GLN HB2 H 2.25 0.03 2 885 . 83 GLN HB3 H 2.04 0.03 2 886 . 83 GLN CA C 57.65 0.50 1 887 . 83 GLN CB C 27.02 0.50 1 888 . 83 GLN C C 177.04 0.50 1 889 . 83 GLN CG C 31.86 0.50 1 890 . 83 GLN N N 121.13 0.25 1 891 . 84 GLN H H 7.69 0.03 1 892 . 84 GLN HA H 3.73 0.03 1 893 . 84 GLN HB2 H 1.15 0.03 2 894 . 84 GLN HG2 H 2.15 0.03 2 895 . 84 GLN HG3 H 1.83 0.03 2 896 . 84 GLN CA C 58.31 0.50 1 897 . 84 GLN CB C 25.69 0.50 1 898 . 84 GLN C C 177.24 0.50 1 899 . 84 GLN CG C 34.19 0.50 1 900 . 84 GLN N N 120.19 0.25 1 901 . 85 ILE H H 8.31 0.03 1 902 . 85 ILE HA H 3.98 0.03 1 903 . 85 ILE HB H 1.94 0.03 1 904 . 85 ILE HG2 H 1.04 0.03 1 905 . 85 ILE HD1 H 0.80 0.03 1 906 . 85 ILE CA C 65.57 0.50 1 907 . 85 ILE CB C 37.88 0.50 1 908 . 85 ILE C C 175.81 0.50 1 909 . 85 ILE CG1 C 30.65 0.50 1 910 . 85 ILE CG2 C 18.86 0.50 1 911 . 85 ILE CD1 C 13.91 0.50 1 912 . 85 ILE N N 119.58 0.25 1 913 . 86 GLN H H 8.07 0.03 1 914 . 86 GLN HA H 5.01 0.03 1 915 . 86 GLN HB2 H 2.67 0.03 2 916 . 86 GLN HB3 H 1.97 0.03 2 917 . 86 GLN HG2 H 2.49 0.03 1 918 . 86 GLN HG3 H 2.49 0.03 1 919 . 86 GLN HE21 H 6.91 0.03 2 920 . 86 GLN HE22 H 7.12 0.03 2 921 . 86 GLN CA C 55.27 0.50 1 922 . 86 GLN CB C 27.79 0.50 1 923 . 86 GLN C C 173.16 0.50 1 924 . 86 GLN CG C 33.63 0.50 1 925 . 86 GLN N N 112.98 0.25 1 926 . 86 GLN NE2 N 110.13 0.25 1 927 . 87 SER H H 7.57 0.03 1 928 . 87 SER HA H 5.07 0.03 1 929 . 87 SER HB2 H 4.03 0.03 2 930 . 87 SER HB3 H 4.30 0.03 2 931 . 87 SER CA C 55.24 0.50 1 932 . 87 SER CB C 63.15 0.50 1 933 . 87 SER C C 170.92 0.50 1 934 . 87 SER N N 117.59 0.25 1 935 . 88 PRO HA H 2.85 0.03 1 936 . 88 PRO HB2 H 1.27 0.03 2 937 . 88 PRO HB3 H 0.36 0.03 2 938 . 88 PRO HG2 H 1.53 0.03 1 939 . 88 PRO HG3 H 1.53 0.03 1 940 . 88 PRO HD2 H 3.64 0.03 1 941 . 88 PRO HD3 H 3.64 0.03 1 942 . 88 PRO CA C 61.85 0.50 1 943 . 88 PRO CB C 29.63 0.50 1 944 . 88 PRO C C 174.76 0.50 1 945 . 88 PRO CG C 25.73 0.50 1 946 . 88 PRO CD C 49.56 0.50 1 947 . 89 ASP H H 8.37 0.03 1 948 . 89 ASP HA H 4.51 0.03 1 949 . 89 ASP HB2 H 2.64 0.03 1 950 . 89 ASP HB3 H 2.64 0.03 1 951 . 89 ASP CA C 53.19 0.50 1 952 . 89 ASP CB C 39.41 0.50 1 953 . 89 ASP C C 176.37 0.50 1 954 . 89 ASP N N 116.89 0.25 1 955 . 90 LEU H H 7.92 0.03 1 956 . 90 LEU HA H 4.58 0.03 1 957 . 90 LEU HB2 H 2.20 0.03 2 958 . 90 LEU HB3 H 1.80 0.03 2 959 . 90 LEU HG H 2.17 0.03 1 960 . 90 LEU HD1 H 1.30 0.03 1 961 . 90 LEU HD2 H 1.10 0.03 1 962 . 90 LEU CA C 53.22 0.50 1 963 . 90 LEU CB C 40.96 0.50 1 964 . 90 LEU C C 175.39 0.50 1 965 . 90 LEU CG C 26.46 0.50 1 966 . 90 LEU CD1 C 26.06 0.50 1 967 . 90 LEU CD2 C 22.10 0.50 1 968 . 90 LEU N N 124.04 0.25 1 969 . 91 PRO HA H 4.43 0.03 1 970 . 91 PRO HB2 H 2.43 0.03 2 971 . 91 PRO HB3 H 2.02 0.03 2 972 . 91 PRO HG2 H 2.09 0.03 2 973 . 91 PRO HG3 H 2.21 0.03 2 974 . 91 PRO HD2 H 3.86 0.03 2 975 . 91 PRO HD3 H 4.10 0.03 2 976 . 91 PRO CA C 63.77 0.50 1 977 . 91 PRO CB C 30.85 0.50 1 978 . 91 PRO C C 176.74 0.50 1 979 . 91 PRO CG C 26.89 0.50 1 980 . 91 PRO CD C 49.70 0.50 1 981 . 92 ALA H H 8.70 0.03 1 982 . 92 ALA HA H 4.39 0.03 1 983 . 92 ALA HB H 1.56 0.03 1 984 . 92 ALA CA C 52.23 0.50 1 985 . 92 ALA CB C 17.40 0.50 1 986 . 92 ALA C C 177.03 0.50 1 987 . 92 ALA N N 120.34 0.25 1 988 . 93 TRP H H 8.02 0.03 1 989 . 93 TRP HA H 3.95 0.03 1 990 . 93 TRP HB2 H 3.72 0.03 2 991 . 93 TRP HB3 H 3.42 0.03 2 992 . 93 TRP HD1 H 7.70 0.03 1 993 . 93 TRP HE3 H 7.15 0.03 1 994 . 93 TRP HZ2 H 7.81 0.03 1 995 . 93 TRP HZ3 H 7.47 0.03 1 996 . 93 TRP HH2 H 7.10 0.03 1 997 . 93 TRP HE1 H 10.42 0.03 1 998 . 93 TRP CA C 63.18 0.50 1 999 . 93 TRP CB C 29.56 0.50 1 1000 . 93 TRP C C 176.92 0.50 1 1001 . 93 TRP N N 121.13 0.25 1 1002 . 93 TRP NE1 N 129.99 0.25 1 1003 . 94 GLU H H 9.21 0.03 1 1004 . 94 GLU HA H 3.77 0.03 1 1005 . 94 GLU HB2 H 2.18 0.03 1 1006 . 94 GLU HB3 H 2.18 0.03 1 1007 . 94 GLU HG2 H 2.61 0.03 2 1008 . 94 GLU HG3 H 2.21 0.03 2 1009 . 94 GLU CA C 59.53 0.50 1 1010 . 94 GLU CB C 28.62 0.50 1 1011 . 94 GLU C C 177.41 0.50 1 1012 . 94 GLU CG C 36.24 0.50 1 1013 . 94 GLU N N 115.07 0.25 1 1014 . 95 ASP H H 7.52 0.03 1 1015 . 95 ASP HA H 4.50 0.03 1 1016 . 95 ASP HB2 H 2.52 0.03 2 1017 . 95 ASP HB3 H 2.60 0.03 2 1018 . 95 ASP CA C 54.85 0.50 1 1019 . 95 ASP CB C 40.80 0.50 1 1020 . 95 ASP C C 176.17 0.50 1 1021 . 95 ASP N N 115.86 0.25 1 1022 . 96 ASN H H 7.48 0.03 1 1023 . 96 ASN HA H 4.39 0.03 1 1024 . 96 ASN HB2 H 1.58 0.03 2 1025 . 96 ASN HB3 H 1.38 0.03 2 1026 . 96 ASN HD21 H 6.97 0.03 2 1027 . 96 ASN HD22 H 7.24 0.03 2 1028 . 96 ASN CA C 52.95 0.50 1 1029 . 96 ASN CB C 39.68 0.50 1 1030 . 96 ASN C C 174.53 0.50 1 1031 . 96 ASN N N 116.37 0.25 1 1032 . 96 ASN ND2 N 113.35 0.25 1 1033 . 97 VAL H H 7.89 0.03 1 1034 . 97 VAL HA H 3.49 0.03 1 1035 . 97 VAL HB H 0.73 0.03 1 1036 . 97 VAL HG1 H 0.03 0.03 1 1037 . 97 VAL HG2 H 0.79 0.03 1 1038 . 97 VAL CA C 64.59 0.50 1 1039 . 97 VAL CB C 28.53 0.50 1 1040 . 97 VAL C C 175.19 0.50 1 1041 . 97 VAL CG1 C 17.31 0.50 1 1042 . 97 VAL CG2 C 21.84 0.50 1 1043 . 97 VAL N N 121.55 0.25 1 1044 . 98 GLY H H 8.20 0.03 1 1045 . 98 GLY HA2 H 3.65 0.03 2 1046 . 98 GLY HA3 H 3.76 0.03 2 1047 . 98 GLY CA C 46.63 0.50 1 1048 . 98 GLY C C 175.58 0.50 1 1049 . 98 GLY N N 108.85 0.25 1 1050 . 99 GLU H H 7.39 0.03 1 1051 . 99 GLU HA H 4.14 0.03 1 1052 . 99 GLU HB2 H 2.00 0.03 1 1053 . 99 GLU HB3 H 2.00 0.03 1 1054 . 99 GLU HG2 H 2.31 0.03 1 1055 . 99 GLU HG3 H 2.31 0.03 1 1056 . 99 GLU CA C 58.10 0.50 1 1057 . 99 GLU CB C 27.96 0.50 1 1058 . 99 GLU C C 179.03 0.50 1 1059 . 99 GLU CG C 35.41 0.50 1 1060 . 99 GLU N N 123.17 0.25 1 1061 . 100 TRP H H 7.79 0.03 1 1062 . 100 TRP HA H 4.74 0.03 1 1063 . 100 TRP HB2 H 3.50 0.03 2 1064 . 100 TRP HB3 H 3.04 0.03 2 1065 . 100 TRP HD1 H 7.30 0.03 1 1066 . 100 TRP HE3 H 7.32 0.03 1 1067 . 100 TRP HZ2 H 7.42 0.03 1 1068 . 100 TRP HZ3 H 7.49 0.03 1 1069 . 100 TRP HH2 H 7.06 0.03 1 1070 . 100 TRP HE1 H 10.14 0.03 1 1071 . 100 TRP CA C 57.72 0.50 1 1072 . 100 TRP CB C 27.96 0.50 1 1073 . 100 TRP C C 178.03 0.50 1 1074 . 100 TRP N N 122.73 0.25 1 1075 . 100 TRP NE1 N 130.24 0.25 1 1076 . 101 ILE H H 8.43 0.03 1 1077 . 101 ILE HA H 3.59 0.03 1 1078 . 101 ILE HB H 2.01 0.03 1 1079 . 101 ILE HG12 H 2.04 0.03 1 1080 . 101 ILE HG13 H 2.04 0.03 1 1081 . 101 ILE HG2 H 0.94 0.03 1 1082 . 101 ILE CA C 65.80 0.50 1 1083 . 101 ILE CB C 38.16 0.50 1 1084 . 101 ILE C C 176.25 0.50 1 1085 . 101 ILE CG1 C 29.66 0.50 1 1086 . 101 ILE CG2 C 15.19 0.50 1 1087 . 101 ILE N N 119.75 0.25 1 1088 . 102 GLU H H 8.09 0.03 1 1089 . 102 GLU HA H 4.11 0.03 1 1090 . 102 GLU HB2 H 2.18 0.03 1 1091 . 102 GLU HB3 H 2.18 0.03 1 1092 . 102 GLU HG2 H 2.44 0.03 1 1093 . 102 GLU HG3 H 2.44 0.03 1 1094 . 102 GLU CA C 58.89 0.50 1 1095 . 102 GLU CB C 28.16 0.50 1 1096 . 102 GLU C C 177.52 0.50 1 1097 . 102 GLU CG C 34.42 0.50 1 1098 . 102 GLU N N 120.88 0.25 1 1099 . 103 GLU H H 8.45 0.03 1 1100 . 103 GLU HA H 4.17 0.03 1 1101 . 103 GLU HB2 H 2.36 0.03 1 1102 . 103 GLU HB3 H 2.36 0.03 1 1103 . 103 GLU HG2 H 2.67 0.03 2 1104 . 103 GLU HG3 H 2.13 0.03 2 1105 . 103 GLU CA C 59.12 0.50 1 1106 . 103 GLU CB C 28.61 0.50 1 1107 . 103 GLU C C 177.38 0.50 1 1108 . 103 GLU CG C 36.43 0.50 1 1109 . 103 GLU N N 120.81 0.25 1 1110 . 104 MET H H 8.25 0.03 1 1111 . 104 MET HA H 3.80 0.03 1 1112 . 104 MET HB2 H 2.52 0.03 2 1113 . 104 MET HB3 H 2.19 0.03 2 1114 . 104 MET HG2 H 2.29 0.03 1 1115 . 104 MET HG3 H 2.29 0.03 1 1116 . 104 MET HE H 1.90 0.03 1 1117 . 104 MET CA C 58.53 0.50 1 1118 . 104 MET CB C 31.79 0.50 1 1119 . 104 MET C C 177.10 0.50 1 1120 . 104 MET CE C 17.56 0.50 1 1121 . 104 MET N N 118.89 0.25 1 1122 . 105 LYS H H 8.67 0.03 1 1123 . 105 LYS HA H 4.15 0.03 1 1124 . 105 LYS HB2 H 2.22 0.03 2 1125 . 105 LYS HB3 H 1.92 0.03 2 1126 . 105 LYS HG2 H 1.69 0.03 1 1127 . 105 LYS HG3 H 1.69 0.03 1 1128 . 105 LYS HD2 H 1.95 0.03 1 1129 . 105 LYS HD3 H 1.95 0.03 1 1130 . 105 LYS HE2 H 3.04 0.03 1 1131 . 105 LYS HE3 H 3.04 0.03 1 1132 . 105 LYS CA C 59.67 0.50 1 1133 . 105 LYS CB C 32.34 0.50 1 1134 . 105 LYS C C 178.10 0.50 1 1135 . 105 LYS CG C 24.08 0.50 1 1136 . 105 LYS CD C 29.39 0.50 1 1137 . 105 LYS CE C 41.06 0.50 1 1138 . 105 LYS N N 118.04 0.25 1 1139 . 106 GLU H H 8.65 0.03 1 1140 . 106 GLU HA H 4.27 0.03 1 1141 . 106 GLU HB2 H 2.23 0.03 1 1142 . 106 GLU HB3 H 2.23 0.03 1 1143 . 106 GLU HG2 H 2.58 0.03 2 1144 . 106 GLU HG3 H 2.48 0.03 2 1145 . 106 GLU CA C 57.41 0.50 1 1146 . 106 GLU CB C 29.89 0.50 1 1147 . 106 GLU C C 178.73 0.50 1 1148 . 106 GLU CG C 35.46 0.50 1 1149 . 106 GLU N N 116.91 0.25 1 1150 . 107 GLU H H 8.48 0.03 1 1151 . 107 GLU HA H 4.73 0.03 1 1152 . 107 GLU HB2 H 2.01 0.03 2 1153 . 107 GLU HB3 H 2.60 0.03 2 1154 . 107 GLU HG2 H 2.60 0.03 1 1155 . 107 GLU HG3 H 2.60 0.03 1 1156 . 107 GLU CA C 56.20 0.50 1 1157 . 107 GLU CB C 30.62 0.50 1 1158 . 107 GLU C C 178.13 0.50 1 1159 . 107 GLU CG C 35.44 0.50 1 1160 . 107 GLU N N 114.16 0.25 1 1161 . 108 TRP H H 8.22 0.03 1 1162 . 108 TRP HA H 4.58 0.03 1 1163 . 108 TRP HB2 H 3.48 0.03 1 1164 . 108 TRP HB3 H 3.48 0.03 1 1165 . 108 TRP HD1 H 8.14 0.03 1 1166 . 108 TRP HE3 H 7.12 0.03 1 1167 . 108 TRP HZ2 H 7.49 0.03 1 1168 . 108 TRP HZ3 H 7.17 0.03 1 1169 . 108 TRP HE1 H 10.58 0.03 1 1170 . 108 TRP CA C 61.63 0.50 1 1171 . 108 TRP CB C 27.13 0.50 1 1172 . 108 TRP C C 176.66 0.50 1 1173 . 108 TRP N N 119.37 0.25 1 1174 . 108 TRP NE1 N 129.97 0.25 1 1175 . 109 ARG H H 7.39 0.03 1 1176 . 109 ARG HA H 3.42 0.03 1 1177 . 109 ARG HB2 H 1.03 0.03 2 1178 . 109 ARG HB3 H 1.28 0.03 2 1179 . 109 ARG HD2 H 2.75 0.03 1 1180 . 109 ARG HD3 H 2.75 0.03 1 1181 . 109 ARG CA C 59.50 0.50 1 1182 . 109 ARG CB C 27.89 0.50 1 1183 . 109 ARG C C 178.62 0.50 1 1184 . 109 ARG CG C 26.21 0.50 1 1185 . 109 ARG CD C 42.30 0.50 1 1186 . 109 ARG N N 119.93 0.25 1 1187 . 110 HIS H H 7.91 0.03 1 1188 . 110 HIS HA H 4.45 0.03 1 1189 . 110 HIS HB2 H 3.51 0.03 2 1190 . 110 HIS HB3 H 3.64 0.03 2 1191 . 110 HIS HD2 H 7.40 0.03 1 1192 . 110 HIS HE1 H 8.38 0.03 1 1193 . 110 HIS CA C 57.79 0.50 1 1194 . 110 HIS CB C 27.10 0.50 1 1195 . 110 HIS C C 176.20 0.50 1 1196 . 110 HIS N N 120.92 0.25 1 1197 . 110 HIS ND1 N 181.87 0.25 1 1198 . 110 HIS NE2 N 180.47 0.25 1 1199 . 111 ASP H H 8.65 0.03 1 1200 . 111 ASP HA H 4.08 0.03 1 1201 . 111 ASP HB2 H 3.13 0.03 2 1202 . 111 ASP HB3 H 2.78 0.03 2 1203 . 111 ASP CA C 57.54 0.50 1 1204 . 111 ASP CB C 38.16 0.50 1 1205 . 111 ASP C C 177.12 0.50 1 1206 . 111 ASP N N 122.19 0.25 1 1207 . 112 VAL H H 8.14 0.03 1 1208 . 112 VAL HA H 3.73 0.03 1 1209 . 112 VAL HB H 2.57 0.03 1 1210 . 112 VAL HG1 H 1.25 0.03 1 1211 . 112 VAL HG2 H 1.69 0.03 1 1212 . 112 VAL CA C 66.85 0.50 1 1213 . 112 VAL CB C 31.20 0.50 1 1214 . 112 VAL C C 176.73 0.50 1 1215 . 112 VAL CG1 C 21.45 0.50 1 1216 . 112 VAL CG2 C 23.91 0.50 1 1217 . 112 VAL N N 118.28 0.25 1 1218 . 113 GLU H H 7.92 0.03 1 1219 . 113 GLU HA H 4.03 0.03 1 1220 . 113 GLU HB2 H 2.26 0.03 1 1221 . 113 GLU HB3 H 2.26 0.03 1 1222 . 113 GLU HG2 H 2.47 0.03 1 1223 . 113 GLU HG3 H 2.47 0.03 1 1224 . 113 GLU CA C 58.89 0.50 1 1225 . 113 GLU CB C 28.29 0.50 1 1226 . 113 GLU C C 179.31 0.50 1 1227 . 113 GLU CG C 35.60 0.50 1 1228 . 113 GLU N N 120.30 0.25 1 1229 . 114 VAL H H 8.18 0.03 1 1230 . 114 VAL HA H 3.74 0.03 1 1231 . 114 VAL HB H 2.35 0.03 1 1232 . 114 VAL HG1 H 1.00 0.03 1 1233 . 114 VAL HG2 H 0.83 0.03 1 1234 . 114 VAL CA C 66.02 0.50 1 1235 . 114 VAL CB C 30.54 0.50 1 1236 . 114 VAL C C 178.24 0.50 1 1237 . 114 VAL CG1 C 20.43 0.50 1 1238 . 114 VAL CG2 C 21.99 0.50 1 1239 . 114 VAL N N 122.85 0.25 1 1240 . 115 LEU H H 8.17 0.03 1 1241 . 115 LEU HA H 4.40 0.03 1 1242 . 115 LEU HB2 H 2.24 0.03 2 1243 . 115 LEU HB3 H 1.65 0.03 2 1244 . 115 LEU HG H 1.68 0.03 1 1245 . 115 LEU HD1 H 1.17 0.03 1 1246 . 115 LEU HD2 H 1.10 0.03 1 1247 . 115 LEU CA C 57.99 0.50 1 1248 . 115 LEU CB C 39.92 0.50 1 1249 . 115 LEU C C 177.86 0.50 1 1250 . 115 LEU CG C 26.95 0.50 1 1251 . 115 LEU CD1 C 24.56 0.50 1 1252 . 115 LEU CD2 C 26.80 0.50 1 1253 . 115 LEU N N 123.60 0.25 1 1254 . 116 LYS H H 8.77 0.03 1 1255 . 116 LYS HA H 3.85 0.03 1 1256 . 116 LYS HB2 H 1.97 0.03 1 1257 . 116 LYS HB3 H 1.97 0.03 1 1258 . 116 LYS HG2 H 1.43 0.03 1 1259 . 116 LYS HG3 H 1.43 0.03 1 1260 . 116 LYS HD2 H 1.85 0.03 1 1261 . 116 LYS HD3 H 1.85 0.03 1 1262 . 116 LYS HE2 H 3.03 0.03 1 1263 . 116 LYS HE3 H 3.03 0.03 1 1264 . 116 LYS CA C 60.47 0.50 1 1265 . 116 LYS CB C 32.22 0.50 1 1266 . 116 LYS C C 179.16 0.50 1 1267 . 116 LYS CG C 26.79 0.50 1 1268 . 116 LYS CD C 29.53 0.50 1 1269 . 116 LYS CE C 41.51 0.50 1 1270 . 116 LYS N N 119.33 0.25 1 1271 . 117 ALA H H 8.13 0.03 1 1272 . 117 ALA HA H 4.26 0.03 1 1273 . 117 ALA HB H 1.61 0.03 1 1274 . 117 ALA CA C 54.02 0.50 1 1275 . 117 ALA CB C 17.30 0.50 1 1276 . 117 ALA C C 179.14 0.50 1 1277 . 117 ALA N N 121.66 0.25 1 1278 . 118 TRP H H 8.47 0.03 1 1279 . 118 TRP HA H 4.07 0.03 1 1280 . 118 TRP HB2 H 3.74 0.03 2 1281 . 118 TRP HB3 H 3.31 0.03 2 1282 . 118 TRP HD1 H 7.28 0.03 1 1283 . 118 TRP HE3 H 6.80 0.03 1 1284 . 118 TRP HZ2 H 6.87 0.03 1 1285 . 118 TRP HZ3 H 7.49 0.03 1 1286 . 118 TRP HE1 H 10.26 0.03 1 1287 . 118 TRP CA C 62.30 0.50 1 1288 . 118 TRP CB C 28.65 0.50 1 1289 . 118 TRP C C 178.22 0.50 1 1290 . 118 TRP N N 122.83 0.25 1 1291 . 118 TRP NE1 N 129.92 0.25 1 1292 . 119 VAL H H 8.98 0.03 1 1293 . 119 VAL HA H 3.38 0.03 1 1294 . 119 VAL HB H 2.29 0.03 1 1295 . 119 VAL HG1 H 1.04 0.03 1 1296 . 119 VAL HG2 H 1.38 0.03 1 1297 . 119 VAL CA C 65.88 0.50 1 1298 . 119 VAL CB C 31.31 0.50 1 1299 . 119 VAL C C 177.46 0.50 1 1300 . 119 VAL CG1 C 20.99 0.50 1 1301 . 119 VAL CG2 C 23.11 0.50 1 1302 . 119 VAL N N 119.42 0.25 1 1303 . 120 ALA H H 7.82 0.03 1 1304 . 120 ALA HA H 4.05 0.03 1 1305 . 120 ALA HB H 1.52 0.03 1 1306 . 120 ALA CA C 54.23 0.50 1 1307 . 120 ALA CB C 17.27 0.50 1 1308 . 120 ALA C C 178.84 0.50 1 1309 . 120 ALA N N 122.21 0.25 1 1310 . 121 LYS H H 7.44 0.03 1 1311 . 121 LYS HA H 4.08 0.03 1 1312 . 121 LYS HB2 H 1.78 0.03 1 1313 . 121 LYS HB3 H 1.78 0.03 1 1314 . 121 LYS HG2 H 1.44 0.03 2 1315 . 121 LYS HG3 H 1.39 0.03 2 1316 . 121 LYS HD2 H 1.79 0.03 2 1317 . 121 LYS HD3 H 1.66 0.03 2 1318 . 121 LYS HE2 H 2.95 0.03 1 1319 . 121 LYS HE3 H 2.95 0.03 1 1320 . 121 LYS CA C 57.42 0.50 1 1321 . 121 LYS CB C 31.63 0.50 1 1322 . 121 LYS C C 177.27 0.50 1 1323 . 121 LYS CG C 24.12 0.50 1 1324 . 121 LYS CD C 29.03 0.50 1 1325 . 121 LYS CE C 41.42 0.50 1 1326 . 121 LYS N N 117.41 0.25 1 1327 . 122 ALA H H 7.85 0.03 1 1328 . 122 ALA HA H 3.86 0.03 1 1329 . 122 ALA HB H 0.66 0.03 1 1330 . 122 ALA CA C 52.87 0.50 1 1331 . 122 ALA CB C 17.78 0.50 1 1332 . 122 ALA C C 177.88 0.50 1 1333 . 122 ALA N N 121.72 0.25 1 1334 . 123 THR H H 7.45 0.03 1 1335 . 123 THR HA H 4.27 0.03 1 1336 . 123 THR HG2 H 1.25 0.03 1 1337 . 123 THR CA C 61.34 0.50 1 1338 . 123 THR CB C 69.18 0.50 1 1339 . 123 THR C C 173.56 0.50 1 1340 . 123 THR CG2 C 21.03 0.50 1 1341 . 123 THR N N 108.36 0.25 1 1342 . 124 LYS H H 7.69 0.03 1 1343 . 124 LYS HA H 4.32 0.03 1 1344 . 124 LYS HB2 H 1.88 0.03 1 1345 . 124 LYS HB3 H 1.88 0.03 1 1346 . 124 LYS HG2 H 1.50 0.03 1 1347 . 124 LYS HG3 H 1.50 0.03 1 1348 . 124 LYS HD2 H 1.72 0.03 1 1349 . 124 LYS HD3 H 1.72 0.03 1 1350 . 124 LYS HE2 H 3.03 0.03 1 1351 . 124 LYS HE3 H 3.03 0.03 1 1352 . 124 LYS CA C 55.93 0.50 1 1353 . 124 LYS CB C 31.91 0.50 1 1354 . 124 LYS C C 174.64 0.50 1 1355 . 124 LYS CG C 28.88 0.50 1 1356 . 124 LYS CD C 23.92 0.50 1 1357 . 124 LYS CE C 41.57 0.50 1 1358 . 124 LYS N N 124.57 0.25 1 1359 . 125 LYS H H 7.91 0.03 1 1360 . 125 LYS HA H 4.20 0.03 1 1361 . 125 LYS HB2 H 1.84 0.03 1 1362 . 125 LYS HB3 H 1.84 0.03 1 1363 . 125 LYS HG2 H 1.43 0.03 1 1364 . 125 LYS HG3 H 1.43 0.03 1 1365 . 125 LYS HD2 H 1.73 0.03 1 1366 . 125 LYS HD3 H 1.73 0.03 1 1367 . 125 LYS HE2 H 3.03 0.03 1 1368 . 125 LYS HE3 H 3.03 0.03 1 1369 . 125 LYS CA C 56.98 0.50 1 1370 . 125 LYS CB C 33.07 0.50 1 1371 . 125 LYS C C 180.62 0.50 1 1372 . 125 LYS N N 128.83 0.25 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name HPt-ArcB _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 11 LEU H 11 LEU HA 0.0 . . 0.5 2 3JHNHA 12 LEU H 12 LEU HA 6.6 . . 0.5 3 3JHNHA 13 ASP H 13 ASP HA 8.2 . . 0.5 4 3JHNHA 16 MET H 16 MET HA 0.0 . . 0.5 5 3JHNHA 17 LEU H 17 LEU HA 0.0 . . 0.5 6 3JHNHA 18 GLU H 18 GLU HA 0.0 . . 0.5 7 3JHNHA 19 GLN H 19 GLN HA 0.0 . . 0.5 8 3JHNHA 20 TYR H 20 TYR HA 0.0 . . 0.5 9 3JHNHA 21 LEU H 21 LEU HA 1.1 . . 0.5 10 3JHNHA 22 GLU H 22 GLU HA 0.0 . . 0.5 11 3JHNHA 24 VAL H 24 VAL HA 11.3 . . 0.5 12 3JHNHA 25 GLY H 25 GLY HA 0.0 . . 0.5 13 3JHNHA 27 LYS H 27 LYS HA 0.0 . . 0.5 14 3JHNHA 28 LEU H 28 LEU HA 1.5 . . 0.5 15 3JHNHA 29 ILE H 29 ILE HA 4.8 . . 0.5 16 3JHNHA 30 THR H 30 THR HA 1.1 . . 0.5 17 3JHNHA 31 ASP H 31 ASP HA 0.0 . . 0.5 18 3JHNHA 33 LEU H 33 LEU HA 0.0 . . 0.5 19 3JHNHA 34 ALA H 34 ALA HA 1.3 . . 0.5 20 3JHNHA 35 VAL H 35 VAL HA 2.6 . . 0.5 21 3JHNHA 36 PHE H 36 PHE HA 0.0 . . 0.5 22 3JHNHA 37 GLU H 37 GLU HA 0.0 . . 0.5 23 3JHNHA 38 LYS H 38 LYS HA 4.9 . . 0.5 24 3JHNHA 39 MET H 39 MET HA 3.8 . . 0.5 25 3JHNHA 42 GLY H 42 GLY HA 3.3 . . 0.5 26 3JHNHA 43 TYR H 43 TYR HA 0.0 . . 0.5 27 3JHNHA 44 VAL H 44 VAL HA 1.1 . . 0.5 28 3JHNHA 45 SER H 45 SER HA 0.0 . . 0.5 29 3JHNHA 46 VAL H 46 VAL HA 2.3 . . 0.5 30 3JHNHA 47 LEU H 47 LEU HA 0.0 . . 0.5 31 3JHNHA 48 GLU H 48 GLU HA 0.0 . . 0.5 32 3JHNHA 49 SER H 49 SER HA 0.0 . . 0.5 33 3JHNHA 50 ASN H 50 ASN HA 0.0 . . 0.5 34 3JHNHA 51 LEU H 51 LEU HA 0.0 . . 0.5 35 3JHNHA 52 THR H 52 THR HA 0.0 . . 0.5 36 3JHNHA 53 ALA H 53 ALA HA 6.0 . . 0.5 37 3JHNHA 54 GLN H 54 GLN HA 4.3 . . 0.5 38 3JHNHA 55 ASP H 55 ASP HA 9.3 . . 0.5 39 3JHNHA 56 LYS H 56 LYS HA 0.0 . . 0.5 40 3JHNHA 58 GLY H 58 GLY HA 0.0 . . 0.5 41 3JHNHA 59 ILE H 59 ILE HA 0.0 . . 0.5 42 3JHNHA 60 VAL H 60 VAL HA 0.0 . . 0.5 43 3JHNHA 61 GLU H 61 GLU HA 0.0 . . 0.5 44 3JHNHA 62 GLU H 62 GLU HA 0.0 . . 0.5 45 3JHNHA 63 GLY H 63 GLY HA 0.0 . . 0.5 46 3JHNHA 64 HIS H 64 HIS HA 0.0 . . 0.5 47 3JHNHA 65 LYS H 65 LYS HA 0.0 . . 0.5 48 3JHNHA 66 ILE H 66 ILE HA 0.0 . . 0.5 49 3JHNHA 68 GLY H 68 GLY HA 5.9 . . 0.5 50 3JHNHA 69 ALA H 69 ALA HA 0.0 . . 0.5 51 3JHNHA 70 ALA H 70 ALA HA 0.0 . . 0.5 52 3JHNHA 71 GLY H 71 GLY HA 0.0 . . 0.5 53 3JHNHA 72 SER H 72 SER HA 1.4 . . 0.5 54 3JHNHA 73 VAL H 73 VAL HA 11.8 . . 0.5 55 3JHNHA 74 GLY H 74 GLY HA 0.0 . . 0.5 56 3JHNHA 75 LEU H 75 LEU HA 5.9 . . 0.5 57 3JHNHA 76 ARG H 76 ARG HA 0.0 . . 0.5 58 3JHNHA 78 LEU H 78 LEU HA 1.9 . . 0.5 59 3JHNHA 80 GLN H 80 GLN HA 0.0 . . 0.5 60 3JHNHA 82 GLY H 82 GLY HA 0.0 . . 0.5 61 3JHNHA 83 GLN H 83 GLN HA 0.7 . . 0.5 62 3JHNHA 85 ILE H 85 ILE HA 2.5 . . 0.5 63 3JHNHA 86 GLN H 86 GLN HA 5.5 . . 0.5 64 3JHNHA 87 SER H 87 SER HA 9.9 . . 0.5 65 3JHNHA 89 ASP H 89 ASP HA 8.3 . . 0.5 66 3JHNHA 90 LEU H 90 LEU HA 0.0 . . 0.5 67 3JHNHA 92 ALA H 92 ALA HA 3.0 . . 0.5 68 3JHNHA 93 TRP H 93 TRP HA 0.0 . . 0.5 69 3JHNHA 94 GLU H 94 GLU HA 0.0 . . 0.5 70 3JHNHA 95 ASP H 95 ASP HA 6.4 . . 0.5 71 3JHNHA 96 ASN H 96 ASN HA 9.7 . . 0.5 72 3JHNHA 97 VAL H 97 VAL HA 0.0 . . 0.5 73 3JHNHA 98 GLY H 98 GLY HA 0.0 . . 0.5 74 3JHNHA 99 GLU H 99 GLU HA 0.0 . . 0.5 75 3JHNHA 100 TRP H 100 TRP HA 0.0 . . 0.5 76 3JHNHA 101 ILE H 101 ILE HA 1.7 . . 0.5 77 3JHNHA 102 GLU H 102 GLU HA 0.0 . . 0.5 78 3JHNHA 103 GLU H 103 GLU HA 0.0 . . 0.5 79 3JHNHA 104 MET H 104 MET HA 0.0 . . 0.5 80 3JHNHA 105 LYS H 105 LYS HA 0.0 . . 0.5 81 3JHNHA 106 GLU H 106 GLU HA 0.0 . . 0.5 82 3JHNHA 107 GLU H 107 GLU HA 7.9 . . 0.5 83 3JHNHA 108 TRP H 108 TRP HA 0.0 . . 0.5 84 3JHNHA 109 ARG H 109 ARG HA 0.0 . . 0.5 85 3JHNHA 110 HIS H 110 HIS HA 0.0 . . 0.5 86 3JHNHA 111 ASP H 111 ASP HA 0.0 . . 0.5 87 3JHNHA 114 VAL H 114 VAL HA 0.0 . . 0.5 88 3JHNHA 115 LEU H 115 LEU HA 0.0 . . 0.5 89 3JHNHA 116 LYS H 116 LYS HA 0.0 . . 0.5 90 3JHNHA 117 ALA H 117 ALA HA 1.3 . . 0.5 91 3JHNHA 118 TRP H 118 TRP HA 0.0 . . 0.5 92 3JHNHA 119 VAL H 119 VAL HA 0.0 . . 0.5 93 3JHNHA 120 ALA H 120 ALA HA 0.0 . . 0.5 94 3JHNHA 121 LYS H 121 LYS HA 4.9 . . 0.5 95 3JHNHA 122 ALA H 122 ALA HA 0.0 . . 0.5 96 3JHNHA 123 THR H 123 THR HA 7.9 . . 0.5 stop_ save_