data_15814 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the domain 5 of ABP-120 from Dictyostelium in native and 8M urea-denatured states. ; _BMRB_accession_number 15814 _BMRB_flat_file_name bmr15814.str _Entry_type original _Submission_date 2008-06-22 _Accession_date 2008-06-22 _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 Hsu 'Shang-Te Danny' . . 2 Cabrita Lisa D. . 3 Christodoulou John . . 4 Dobson Christopher M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 701 "13C chemical shifts" 688 "15N chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-21 update BMRB 'add PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2009-02-02 update author 'Update chemical shifts' 2009-01-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Entry _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C assignments of domain 5 of Dictyostelium discoideum gelation factor (ABP-120) in its native and 8M urea-denatured states' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636940 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu 'Shang-Te Danny' . . 2 Cabrita Lisa D. . 3 Christodoulou John . . 4 Dobson Christopher M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29 _Page_last 31 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Domain 5 of Dictyostelium ABP-120' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Domain 5 of ABP-120' $Domain_5_of_Dictyostelium_ABP-120 stop_ _System_molecular_weight 11372 _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Actin binding protein' stop_ _Database_query_date . _Details '8M urea denatured monomer' save_ ######################## # Monomeric polymers # ######################## save_Domain_5_of_Dictyostelium_ABP-120 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Domain_5_of_Dictyostelium_ABP-120 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Actin binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MTVKPAPSAEHSYAEGEGLV KVFDNAPAEFTIFAVDTKGV ARTDGGDPFEVAINGPDGLV VDAKVTDNNDGTYGVVYDAP VEGNYNVNVTLRGNPIKNMP IDVKCIEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 644 THR 3 645 VAL 4 646 LYS 5 647 PRO 6 648 ALA 7 649 PRO 8 650 SER 9 651 ALA 10 652 GLU 11 653 HIS 12 654 SER 13 655 TYR 14 656 ALA 15 657 GLU 16 658 GLY 17 659 GLU 18 660 GLY 19 661 LEU 20 662 VAL 21 663 LYS 22 664 VAL 23 665 PHE 24 666 ASP 25 667 ASN 26 668 ALA 27 669 PRO 28 670 ALA 29 671 GLU 30 672 PHE 31 673 THR 32 674 ILE 33 675 PHE 34 676 ALA 35 677 VAL 36 678 ASP 37 679 THR 38 680 LYS 39 681 GLY 40 682 VAL 41 683 ALA 42 684 ARG 43 685 THR 44 686 ASP 45 687 GLY 46 688 GLY 47 689 ASP 48 690 PRO 49 691 PHE 50 692 GLU 51 693 VAL 52 694 ALA 53 695 ILE 54 696 ASN 55 697 GLY 56 698 PRO 57 699 ASP 58 700 GLY 59 701 LEU 60 702 VAL 61 703 VAL 62 704 ASP 63 705 ALA 64 706 LYS 65 707 VAL 66 708 THR 67 709 ASP 68 710 ASN 69 711 ASN 70 712 ASP 71 713 GLY 72 714 THR 73 715 TYR 74 716 GLY 75 717 VAL 76 718 VAL 77 719 TYR 78 720 ASP 79 721 ALA 80 722 PRO 81 723 VAL 82 724 GLU 83 725 GLY 84 726 ASN 85 727 TYR 86 728 ASN 87 729 VAL 88 730 ASN 89 731 VAL 90 732 THR 91 733 LEU 92 734 ARG 93 735 GLY 94 736 ASN 95 737 PRO 96 738 ILE 97 739 LYS 98 740 ASN 99 741 MET 100 742 PRO 101 743 ILE 102 744 ASP 103 745 VAL 104 746 LYS 105 747 CYS 106 748 ILE 107 749 GLU 108 750 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 1WLH 'Dictyostelium ABP-120' . . . . . PDB 1QFH 'Dictyostelium ABP-120' . . . . . EMBL P13466 'Dictyostelium ABP-120' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Domain_5_of_Dictyostelium_ABP-120 'E. coli' 562 Bacteria . 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_name $Domain_5_of_Dictyostelium_ABP-120 'recombinant technology' . Escherichia coli . N/A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Domain 5 of ABP in binding buffer (10mM Hepes (pH 7.6), 140mM NH4Cl, 6mM MgCl2, 0.005mM spermine, 2mM spermidine, 2mM DTT) and 8M urea' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Domain_5_of_Dictyostelium_ABP-120 0.4 mM '[U-98% 13C; U-98% 15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' DTT 2 mM 'natural abundance' HEPES 10 mM 'natural abundance' urea 8 M 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Domain_5_of_Dictyostelium_ABP-120 0.4 mM '[U-98% 13C; U-98% 15N]' beta-mercaptoethanol 2 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Cryo TXI' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'Cryo TCI' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_(H)N(COCA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name (H)N(COCA)NH _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_(H)N(COCA)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name (H)N(COCA)NH _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_298K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.14 . M pH 7.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D 1H-15N TOCSY' (H)N(COCA)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $298K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Domain 5 of ABP-120' _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 3 VAL H H 8.154 . 1 2 3 3 VAL C C 175.4 . 1 3 3 3 VAL CB C 33.13 . 1 4 3 3 VAL N N 121.8 . 1 5 4 4 LYS H H 8.567 . 1 6 4 4 LYS HA H 4.683 . 1 7 4 4 LYS C C 174.3 . 1 8 4 4 LYS CA C 54.51 . 1 9 4 4 LYS N N 127.0 . 1 10 5 5 PRO C C 176.2 . 1 11 5 5 PRO CA C 63.01 . 1 12 5 5 PRO CB C 32.33 . 1 13 6 6 ALA H H 8.503 . 1 14 6 6 ALA HA H 4.623 . 1 15 6 6 ALA C C 175.6 . 1 16 6 6 ALA CA C 50.75 . 1 17 6 6 ALA CB C 18.04 . 1 18 6 6 ALA N N 125.7 . 1 19 7 7 PRO C C 176.9 . 1 20 7 7 PRO CA C 63.36 . 1 21 7 7 PRO CB C 32.21 . 1 22 8 8 SER H H 8.440 . 1 23 8 8 SER HA H 4.509 . 1 24 8 8 SER C C 174.5 . 1 25 8 8 SER CA C 58.38 . 1 26 8 8 SER CB C 64.33 . 1 27 8 8 SER N N 115.9 . 1 28 9 9 ALA H H 8.490 . 1 29 9 9 ALA HA H 4.380 . 1 30 9 9 ALA C C 177.6 . 1 31 9 9 ALA CA C 52.98 . 1 32 9 9 ALA CB C 19.45 . 1 33 9 9 ALA N N 126.1 . 1 34 10 10 GLU H H 8.440 . 1 35 10 10 GLU HA H 4.260 . 1 36 10 10 GLU C C 176.3 . 1 37 10 10 GLU CA C 57.01 . 1 38 10 10 GLU CB C 30.46 . 1 39 10 10 GLU N N 119.7 . 1 40 11 11 HIS H H 8.270 . 1 41 11 11 HIS HA H 4.789 . 1 42 11 11 HIS C C 175.2 . 1 43 11 11 HIS CA C 56.43 . 1 44 11 11 HIS CB C 31.16 . 1 45 11 11 HIS N N 120.1 . 1 46 12 12 SER H H 8.295 . 1 47 12 12 SER HA H 4.508 . 1 48 12 12 SER CA C 58.17 . 1 49 12 12 SER CB C 64.25 . 1 50 12 12 SER N N 117.1 . 1 51 13 13 TYR H H 8.403 . 1 52 13 13 TYR HA H 4.683 . 1 53 13 13 TYR C C 175.5 . 1 54 13 13 TYR CA C 57.99 . 1 55 13 13 TYR CB C 39.1 . 1 56 13 13 TYR N N 122.6 . 1 57 14 14 ALA H H 8.368 . 1 58 14 14 ALA HA H 4.421 . 1 59 14 14 ALA C C 177.3 . 1 60 14 14 ALA CA C 52.55 . 1 61 14 14 ALA CB C 19.59 . 1 62 14 14 ALA N N 125.7 . 1 63 15 15 GLU H H 8.426 . 1 64 15 15 GLU HA H 4.334 . 1 65 15 15 GLU C C 177.1 . 1 66 15 15 GLU CA C 57.19 . 1 67 15 15 GLU CB C 30.53 . 1 68 15 15 GLU N N 120.5 . 1 69 16 16 GLY H H 8.469 . 1 70 16 16 GLY HA2 H 4.054 . 2 71 16 16 GLY HA3 H 4.054 . 2 72 16 16 GLY C C 174.1 . 1 73 16 16 GLY CA C 45.52 . 1 74 16 16 GLY N N 109.9 . 1 75 17 17 GLU H H 8.359 . 1 76 17 17 GLU HA H 4.386 . 1 77 17 17 GLU C C 177.0 . 1 78 17 17 GLU CA C 56.9 . 1 79 17 17 GLU CB C 30.7 . 1 80 17 17 GLU N N 120.6 . 1 81 18 18 GLY H H 8.517 . 1 82 18 18 GLY HA2 H 3.986 . 2 83 18 18 GLY HA3 H 3.986 . 2 84 18 18 GLY C C 173.9 . 1 85 18 18 GLY CA C 45.51 . 1 86 18 18 GLY N N 109.6 . 1 87 19 19 LEU H H 8.098 . 1 88 19 19 LEU HA H 4.446 . 1 89 19 19 LEU C C 177.2 . 1 90 19 19 LEU CA C 55.36 . 1 91 19 19 LEU CB C 42.78 . 1 92 19 19 LEU N N 121.7 . 1 93 20 20 VAL H H 8.303 . 1 94 20 20 VAL HA H 4.156 . 1 95 20 20 VAL C C 175.9 . 1 96 20 20 VAL CA C 62.59 . 1 97 20 20 VAL CB C 32.93 . 1 98 20 20 VAL N N 122.0 . 1 99 21 21 LYS H H 8.511 . 1 100 21 21 LYS HA H 4.388 . 1 101 21 21 LYS C C 175.9 . 1 102 21 21 LYS CA C 56.36 . 1 103 21 21 LYS CB C 33.36 . 1 104 21 21 LYS N N 126.4 . 1 105 22 22 VAL H H 8.226 . 1 106 22 22 VAL HA H 4.160 . 1 107 22 22 VAL C C 175.7 . 1 108 22 22 VAL CA C 62.32 . 1 109 22 22 VAL N N 122.0 . 1 110 23 23 PHE H H 8.518 . 1 111 23 23 PHE HA H 4.770 . 1 112 23 23 PHE C C 175.4 . 1 113 23 23 PHE CA C 57.72 . 1 114 23 23 PHE CB C 40.13 . 1 115 23 23 PHE N N 124.1 . 1 116 24 24 ASP H H 8.492 . 1 117 24 24 ASP C C 175.7 . 1 118 24 24 ASP CA C 54.59 . 1 119 24 24 ASP CB C 41.69 . 1 120 24 24 ASP N N 122.3 . 1 121 25 25 ASN H H 8.408 . 1 122 25 25 ASN HA H 4.783 . 1 123 25 25 ASN C C 174.6 . 1 124 25 25 ASN CA C 53.18 . 1 125 25 25 ASN CB C 39.29 . 1 126 25 25 ASN N N 119.2 . 1 127 26 26 ALA H H 8.296 . 1 128 26 26 ALA HA H 4.627 . 1 129 26 26 ALA C C 175.2 . 1 130 26 26 ALA CA C 51.05 . 1 131 26 26 ALA CB C 18.27 . 1 132 26 26 ALA N N 125.1 . 1 133 27 27 PRO C C 176.6 . 1 134 27 27 PRO CA C 63.17 . 1 135 27 27 PRO CB C 32.21 . 1 136 28 28 ALA H H 8.459 . 1 137 28 28 ALA HA H 4.323 . 1 138 28 28 ALA C C 177.7 . 1 139 28 28 ALA CA C 52.87 . 1 140 28 28 ALA CB C 19.38 . 1 141 28 28 ALA N N 124.6 . 1 142 29 29 GLU H H 8.485 . 1 143 29 29 GLU HA H 4.297 . 1 144 29 29 GLU C C 176.1 . 1 145 29 29 GLU CA C 56.82 . 1 146 29 29 GLU CB C 30.66 . 1 147 29 29 GLU N N 120.0 . 1 148 30 30 PHE H H 8.270 . 1 149 30 30 PHE HA H 4.783 . 1 150 30 30 PHE C C 175.6 . 1 151 30 30 PHE CA C 57.84 . 1 152 30 30 PHE CB C 39.89 . 1 153 30 30 PHE N N 120.6 . 1 154 31 31 THR H H 8.246 . 1 155 31 31 THR HA H 4.371 . 1 156 31 31 THR C C 173.8 . 1 157 31 31 THR CA C 62.22 . 1 158 31 31 THR CB C 70.33 . 1 159 31 31 THR N N 117.1 . 1 160 32 32 ILE H H 8.203 . 1 161 32 32 ILE HA H 4.197 . 1 162 32 32 ILE C C 175.7 . 1 163 32 32 ILE CA C 61.26 . 1 164 32 32 ILE CB C 39.01 . 1 165 32 32 ILE N N 123.4 . 1 166 33 33 PHE H H 8.380 . 1 167 33 33 PHE C C 175.2 . 1 168 33 33 PHE CA C 57.72 . 1 169 33 33 PHE CB C 39.91 . 1 170 33 33 PHE N N 124.6 . 1 171 34 34 ALA H H 8.373 . 1 172 34 34 ALA HA H 4.459 . 1 173 34 34 ALA C C 177.3 . 1 174 34 34 ALA CA C 52.49 . 1 175 34 34 ALA N N 126.0 . 1 176 35 35 VAL H H 8.195 . 1 177 35 35 VAL HA H 4.214 . 1 178 35 35 VAL C C 175.7 . 1 179 35 35 VAL CA C 62.43 . 1 180 35 35 VAL CB C 33.28 . 1 181 35 35 VAL N N 119.2 . 1 182 36 36 ASP H H 8.540 . 1 183 36 36 ASP HA H 4.793 . 1 184 36 36 ASP C C 176.7 . 1 185 36 36 ASP CA C 54.35 . 1 186 36 36 ASP CB C 41.68 . 1 187 36 36 ASP N N 123.9 . 1 188 37 37 THR H H 8.274 . 1 189 37 37 THR HA H 4.407 . 1 190 37 37 THR C C 175.0 . 1 191 37 37 THR CA C 62.34 . 1 192 37 37 THR CB C 69.87 . 1 193 37 37 THR N N 114.8 . 1 194 38 38 LYS H H 8.448 . 1 195 38 38 LYS HA H 4.406 . 1 196 38 38 LYS C C 177.1 . 1 197 38 38 LYS CA C 57.04 . 1 198 38 38 LYS CB C 33.11 . 1 199 38 38 LYS N N 123.1 . 1 200 39 39 GLY H H 8.433 . 1 201 39 39 GLY HA2 H 4.023 . 2 202 39 39 GLY HA3 H 4.023 . 2 203 39 39 GLY C C 173.9 . 1 204 39 39 GLY CA C 45.36 . 1 205 39 39 GLY N N 109.6 . 1 206 40 40 VAL H H 8.067 . 1 207 40 40 VAL HA H 4.219 . 1 208 40 40 VAL C C 175.9 . 1 209 40 40 VAL CA C 62.32 . 1 210 40 40 VAL CB C 33.15 . 1 211 40 40 VAL N N 119.2 . 1 212 41 41 ALA H H 8.493 . 1 213 41 41 ALA HA H 4.459 . 1 214 41 41 ALA C C 177.5 . 1 215 41 41 ALA CA C 52.6 . 1 216 41 41 ALA CB C 19.43 . 1 217 41 41 ALA N N 128.1 . 1 218 42 42 ARG H H 8.519 . 1 219 42 42 ARG HA H 4.546 . 1 220 42 42 ARG C C 176.8 . 1 221 42 42 ARG CA C 56.32 . 1 222 42 42 ARG CB C 31.44 . 1 223 42 42 ARG N N 121.3 . 1 224 43 43 THR H H 8.516 . 1 225 43 43 THR HA H 4.505 . 1 226 43 43 THR C C 174.5 . 1 227 43 43 THR CA C 61.78 . 1 228 43 43 THR CB C 70.2 . 1 229 43 43 THR N N 114.8 . 1 230 44 44 ASP H H 8.492 . 1 231 44 44 ASP HA H 4.720 . 1 232 44 44 ASP C C 176.6 . 1 233 44 44 ASP CA C 54.6 . 1 234 44 44 ASP CB C 41.6 . 1 235 44 44 ASP N N 122.3 . 1 236 45 45 GLY H H 8.409 . 1 237 45 45 GLY HA2 H 4.060 . 2 238 45 45 GLY HA3 H 4.060 . 2 239 45 45 GLY C C 174.6 . 1 240 45 45 GLY CA C 45.63 . 1 241 45 45 GLY N N 109.0 . 1 242 46 46 GLY H H 8.317 . 1 243 46 46 GLY HA2 H 4.026 . 2 244 46 46 GLY HA3 H 4.026 . 2 245 46 46 GLY C C 173.4 . 1 246 46 46 GLY CA C 45.12 . 1 247 46 46 GLY N N 108.5 . 1 248 47 47 ASP H H 8.422 . 1 249 47 47 ASP HA H 4.945 . 1 250 47 47 ASP C C 175.0 . 1 251 47 47 ASP CA C 52.74 . 1 252 47 47 ASP CB C 41.55 . 1 253 47 47 ASP N N 121.6 . 1 254 48 48 PRO C C 176.7 . 1 255 48 48 PRO CA C 63.77 . 1 256 48 48 PRO CB C 32.09 . 1 257 49 49 PHE H H 8.378 . 1 258 49 49 PHE HA H 4.685 . 1 259 49 49 PHE C C 175.7 . 1 260 49 49 PHE CA C 58.03 . 1 261 49 49 PHE CB C 39.5 . 1 262 49 49 PHE N N 119.4 . 1 263 50 50 GLU H H 8.178 . 1 264 50 50 GLU HA H 4.375 . 1 265 50 50 GLU C C 176.0 . 1 266 50 50 GLU CA C 56.64 . 1 267 50 50 GLU CB C 30.86 . 1 268 50 50 GLU N N 122.1 . 1 269 51 51 VAL H H 8.206 . 1 270 51 51 VAL HA H 4.179 . 1 271 51 51 VAL C C 175.7 . 1 272 51 51 VAL CA C 62.43 . 1 273 51 51 VAL CB C 33.08 . 1 274 51 51 VAL N N 121.5 . 1 275 52 52 ALA H H 8.462 . 1 276 52 52 ALA HA H 4.465 . 1 277 52 52 ALA C C 177.5 . 1 278 52 52 ALA CA C 52.5 . 1 279 52 52 ALA CB C 19.32 . 1 280 52 52 ALA N N 128.0 . 1 281 53 53 ILE H H 8.252 . 1 282 53 53 ILE HA H 4.247 . 1 283 53 53 ILE C C 176.0 . 1 284 53 53 ILE CA C 61.39 . 1 285 53 53 ILE CB C 39.08 . 1 286 53 53 ILE N N 120.5 . 1 287 54 54 ASN H H 8.566 . 1 288 54 54 ASN C C 175.3 . 1 289 54 54 ASN CA C 53.31 . 1 290 54 54 ASN CB C 39.6 . 1 291 54 54 ASN N N 122.3 . 1 292 55 55 GLY H H 8.297 . 1 293 55 55 GLY HA2 H 4.289 . 2 294 55 55 GLY HA3 H 4.289 . 2 295 55 55 GLY C C 171.9 . 1 296 55 55 GLY CA C 44.97 . 1 297 55 55 GLY N N 109.2 . 1 298 56 56 PRO CA C 63.9 . 1 299 56 56 PRO CB C 32.29 . 1 300 57 57 ASP H H 8.521 . 1 301 57 57 ASP HA H 4.683 . 1 302 57 57 ASP C C 176.7 . 1 303 57 57 ASP CA C 54.76 . 1 304 57 57 ASP CB C 41.6 . 1 305 57 57 ASP N N 119.8 . 1 306 58 58 GLY H H 8.280 . 1 307 58 58 GLY HA2 H 4.035 . 2 308 58 58 GLY HA3 H 4.035 . 2 309 58 58 GLY C C 173.8 . 1 310 58 58 GLY CA C 45.58 . 1 311 58 58 GLY N N 108.6 . 1 312 59 59 LEU H H 8.114 . 1 313 59 59 LEU HA H 4.459 . 1 314 59 59 LEU C C 177.1 . 1 315 59 59 LEU CA C 55.4 . 1 316 59 59 LEU CB C 42.95 . 1 317 59 59 LEU N N 121.7 . 1 318 60 60 VAL H H 8.375 . 1 319 60 60 VAL C C 176.1 . 1 320 60 60 VAL CA C 62.67 . 1 321 60 60 VAL CB C 32.85 . 1 322 60 60 VAL N N 122.9 . 1 323 61 61 VAL H H 8.365 . 1 324 61 61 VAL HA H 4.222 . 1 325 61 61 VAL C C 175.6 . 1 326 61 61 VAL CA C 62.42 . 1 327 61 61 VAL CB C 33.17 . 1 328 61 61 VAL N N 124.6 . 1 329 62 62 ASP H H 8.486 . 1 330 62 62 ASP HA H 4.708 . 1 331 62 62 ASP C C 175.8 . 1 332 62 62 ASP CA C 54.46 . 1 333 62 62 ASP CB C 41.64 . 1 334 62 62 ASP N N 124.6 . 1 335 63 63 ALA H H 8.292 . 1 336 63 63 ALA HA H 4.381 . 1 337 63 63 ALA C C 177.5 . 1 338 63 63 ALA CA C 52.78 . 1 339 63 63 ALA CB C 19.5 . 1 340 63 63 ALA N N 124.9 . 1 341 64 64 LYS H H 8.437 . 1 342 64 64 LYS HA H 4.406 . 1 343 64 64 LYS C C 176.7 . 1 344 64 64 LYS CA C 56.57 . 1 345 64 64 LYS CB C 33.2 . 1 346 64 64 LYS N N 120.8 . 1 347 65 65 VAL H H 8.332 . 1 348 65 65 VAL HA H 4.288 . 1 349 65 65 VAL C C 176.4 . 1 350 65 65 VAL CA C 62.68 . 1 351 65 65 VAL N N 121.8 . 1 352 66 66 THR H H 8.311 . 1 353 66 66 THR HA H 4.492 . 1 354 66 66 THR C C 174.1 . 1 355 66 66 THR CA C 61.7 . 1 356 66 66 THR CB C 70.35 . 1 357 66 66 THR N N 117.4 . 1 358 67 67 ASP H H 8.426 . 1 359 67 67 ASP HA H 4.728 . 1 360 67 67 ASP C C 176.9 . 1 361 67 67 ASP CA C 54.51 . 1 362 67 67 ASP CB C 41.74 . 1 363 67 67 ASP N N 122.8 . 1 364 69 69 ASN H H 8.522 . 1 365 69 69 ASN C C 175.2 . 1 366 69 69 ASN CA C 53.53 . 1 367 69 69 ASN CB C 39.12 . 1 368 69 69 ASN N N 119.4 . 1 369 70 70 ASP H H 8.403 . 1 370 70 70 ASP HA H 4.720 . 1 371 70 70 ASP C C 176.9 . 1 372 70 70 ASP CA C 54.78 . 1 373 70 70 ASP CB C 41.51 . 1 374 70 70 ASP N N 120.7 . 1 375 71 71 GLY H H 8.455 . 1 376 71 71 GLY HA2 H 4.073 . 2 377 71 71 GLY HA3 H 4.073 . 2 378 71 71 GLY C C 174.6 . 1 379 71 71 GLY CA C 45.77 . 1 380 71 71 GLY N N 109.0 . 1 381 72 72 THR H H 8.144 . 1 382 72 72 THR HA H 4.366 . 1 383 72 72 THR C C 174.5 . 1 384 72 72 THR CA C 62.61 . 1 385 72 72 THR CB C 70.24 . 1 386 72 72 THR N N 113.6 . 1 387 73 73 TYR H H 8.354 . 1 388 73 73 TYR HA H 4.676 . 1 389 73 73 TYR C C 176.2 . 1 390 73 73 TYR CA C 58.27 . 1 391 73 73 TYR CB C 39.12 . 1 392 73 73 TYR N N 122.2 . 1 393 74 74 GLY H H 8.349 . 1 394 74 74 GLY HA2 H 3.989 . 2 395 74 74 GLY HA3 H 3.989 . 2 396 74 74 GLY C C 173.5 . 1 397 74 74 GLY CA C 45.36 . 1 398 74 74 GLY N N 110.6 . 1 399 75 75 VAL H H 8.005 . 1 400 75 75 VAL HA H 4.123 . 1 401 75 75 VAL C C 175.7 . 1 402 75 75 VAL CA C 62.58 . 1 403 75 75 VAL CB C 33.14 . 1 404 75 75 VAL N N 120.1 . 1 405 76 76 VAL H H 8.260 . 1 406 76 76 VAL HA H 4.182 . 1 407 76 76 VAL C C 175.7 . 1 408 76 76 VAL CA C 62.11 . 1 409 76 76 VAL N N 124.7 . 1 410 77 77 TYR H H 8.477 . 1 411 77 77 TYR HA H 4.698 . 1 412 77 77 TYR C C 175.4 . 1 413 77 77 TYR CA C 57.95 . 1 414 77 77 TYR CB C 39.33 . 1 415 77 77 TYR N N 125.2 . 1 416 78 78 ASP H H 8.456 . 1 417 78 78 ASP HA H 4.708 . 1 418 78 78 ASP C C 175.2 . 1 419 78 78 ASP CA C 54.28 . 1 420 78 78 ASP CB C 41.63 . 1 421 78 78 ASP N N 122.8 . 1 422 79 79 ALA H H 8.166 . 1 423 79 79 ALA HA H 4.616 . 1 424 79 79 ALA C C 175.3 . 1 425 79 79 ALA CA C 50.7 . 1 426 79 79 ALA CB C 18.45 . 1 427 79 79 ALA N N 125.0 . 1 428 80 80 PRO C C 177.0 . 1 429 80 80 PRO CA C 62.86 . 1 430 80 80 PRO CB C 32.24 . 1 431 81 81 VAL H H 8.353 . 1 432 81 81 VAL HA H 4.172 . 1 433 81 81 VAL C C 176.3 . 1 434 81 81 VAL CA C 62.72 . 1 435 81 81 VAL CB C 32.93 . 1 436 81 81 VAL N N 120.7 . 1 437 82 82 GLU H H 8.606 . 1 438 82 82 GLU C C 176.7 . 1 439 82 82 GLU CA C 56.79 . 1 440 82 82 GLU CB C 30.64 . 1 441 82 82 GLU N N 124.4 . 1 442 83 83 GLY H H 8.410 . 1 443 83 83 GLY HA2 H 3.986 . 2 444 83 83 GLY HA3 H 3.986 . 2 445 83 83 GLY C C 173.5 . 1 446 83 83 GLY CA C 45.4 . 1 447 83 83 GLY N N 109.6 . 1 448 84 84 ASN H H 8.352 . 1 449 84 84 ASN C C 174.9 . 1 450 84 84 ASN CA C 53.22 . 1 451 84 84 ASN CB C 39.12 . 1 452 84 84 ASN N N 118.6 . 1 453 85 85 TYR H H 8.255 . 1 454 85 85 TYR C C 175.4 . 1 455 85 85 TYR CA C 58.04 . 1 456 85 85 TYR N N 120.8 . 1 457 86 86 ASN H H 8.520 . 1 458 86 86 ASN HA H 4.614 . 1 459 86 86 ASN C C 175.1 . 1 460 86 86 ASN CA C 53.31 . 1 461 86 86 ASN CB C 39.15 . 1 462 86 86 ASN N N 120.8 . 1 463 87 87 VAL H H 8.110 . 1 464 87 87 VAL HA H 4.185 . 1 465 87 87 VAL C C 175.7 . 1 466 87 87 VAL CA C 62.66 . 1 467 87 87 VAL CB C 32.97 . 1 468 87 87 VAL N N 119.9 . 1 469 88 88 ASN H H 8.583 . 1 470 88 88 ASN HA H 4.862 . 1 471 88 88 ASN C C 175.3 . 1 472 88 88 ASN CA C 53.51 . 1 473 88 88 ASN CB C 39.1 . 1 474 88 88 ASN N N 121.9 . 1 475 89 89 VAL H H 8.134 . 1 476 89 89 VAL HA H 4.272 . 1 477 89 89 VAL C C 176.2 . 1 478 89 89 VAL CA C 62.68 . 1 479 89 89 VAL CB C 33.04 . 1 480 89 89 VAL N N 120.1 . 1 481 90 90 THR H H 8.327 . 1 482 90 90 THR HA H 4.442 . 1 483 90 90 THR C C 174.5 . 1 484 90 90 THR CA C 62.43 . 1 485 90 90 THR CB C 70.14 . 1 486 90 90 THR N N 117.8 . 1 487 91 91 LEU H H 8.332 . 1 488 91 91 LEU HA H 4.471 . 1 489 91 91 LEU C C 177.1 . 1 490 91 91 LEU CA C 55.28 . 1 491 91 91 LEU CB C 42.53 . 1 492 91 91 LEU N N 125.1 . 1 493 93 93 GLY H H 8.444 . 1 494 93 93 GLY HA2 H 4.034 . 2 495 93 93 GLY HA3 H 4.034 . 2 496 93 93 GLY C C 173.3 . 1 497 93 93 GLY CA C 45.31 . 1 498 93 93 GLY N N 109.6 . 1 499 95 95 PRO C C 176.7 . 1 500 95 95 PRO CA C 63.54 . 1 501 95 95 PRO CB C 32.29 . 1 502 96 96 ILE H H 8.311 . 1 503 96 96 ILE HA H 4.192 . 1 504 96 96 ILE C C 176.2 . 1 505 96 96 ILE CA C 61.41 . 1 506 96 96 ILE CB C 38.74 . 1 507 96 96 ILE N N 121.4 . 1 508 97 97 LYS H H 8.460 . 1 509 97 97 LYS HA H 4.421 . 1 510 97 97 LYS C C 176.0 . 1 511 97 97 LYS CA C 56.43 . 1 512 97 97 LYS CB C 33.54 . 1 513 97 97 LYS N N 125.6 . 1 514 100 100 PRO C C 176.7 . 1 515 100 100 PRO CA C 63.54 . 1 516 100 100 PRO CB C 32.29 . 1 517 101 101 ILE H H 8.320 . 1 518 101 101 ILE HA H 4.333 . 1 519 101 101 ILE C C 175.7 . 1 520 101 101 ILE CA C 61.37 . 1 521 101 101 ILE CB C 39.42 . 1 522 101 101 ILE N N 120.5 . 1 523 102 102 ASP H H 8.488 . 1 524 102 102 ASP HA H 4.770 . 1 525 102 102 ASP C C 175.9 . 1 526 102 102 ASP CA C 54.4 . 1 527 102 102 ASP CB C 41.72 . 1 528 102 102 ASP N N 124.1 . 1 529 103 103 VAL H H 8.121 . 1 530 103 103 VAL HA H 4.210 . 1 531 103 103 VAL C C 175.8 . 1 532 103 103 VAL CA C 62.48 . 1 533 103 103 VAL CB C 33.11 . 1 534 103 103 VAL N N 120.6 . 1 535 104 104 LYS H H 8.581 . 1 536 104 104 LYS HA H 4.518 . 1 537 104 104 LYS C C 176.5 . 1 538 104 104 LYS CA C 56.41 . 1 539 104 104 LYS CB C 33.51 . 1 540 104 104 LYS N N 124.9 . 1 541 105 105 CYS H H 8.577 . 1 542 105 105 CYS C C 174.8 . 1 543 105 105 CYS CA C 55.41 . 1 544 105 105 CYS N N 120.5 . 1 545 106 106 ILE H H 8.549 . 1 546 106 106 ILE HA H 4.302 . 1 547 106 106 ILE C C 175.8 . 1 548 106 106 ILE CA C 61.43 . 1 549 106 106 ILE CB C 39.35 . 1 550 106 106 ILE N N 122.6 . 1 551 107 107 GLU H H 8.637 . 1 552 107 107 GLU HA H 4.443 . 1 553 107 107 GLU C C 175.9 . 1 554 107 107 GLU CA C 56.73 . 1 555 107 107 GLU CB C 30.9 . 1 556 107 107 GLU N N 125.8 . 1 557 108 108 GLY H H 8.099 . 1 558 108 108 GLY HA2 H 3.862 . 2 559 108 108 GLY HA3 H 3.862 . 2 560 108 108 GLY C C 172.8 . 1 561 108 108 GLY CA C 46.58 . 1 562 108 108 GLY N N 116.3 . 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D 1H-15N TOCSY' (H)N(COCA)NH '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $298K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Domain 5 of ABP-120' _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 2 2 THR HA H 4.187 0.000 1 2 2 2 THR HB H 4.232 0.000 1 3 2 2 THR C C 177.200 0.000 1 4 2 2 THR CA C 64.562 0.000 1 5 2 2 THR CB C 70.059 0.587 1 6 2 2 THR CG2 C 22.077 0.000 1 7 3 3 VAL H H 7.951 0.000 1 8 3 3 VAL HA H 4.130 0.002 1 9 3 3 VAL HB H 2.026 0.004 1 10 3 3 VAL HG1 H 0.892 0.000 2 11 3 3 VAL C C 176.000 0.000 1 12 3 3 VAL CA C 62.648 0.000 1 13 3 3 VAL CB C 33.071 0.000 1 14 3 3 VAL CG1 C 21.917 0.000 2 15 3 3 VAL N N 121.520 0.000 1 16 4 4 LYS H H 8.434 0.008 1 17 5 4 LYS HA H 4.716 0.006 1 18 4 4 LYS HB2 H 1.780 0.025 2 19 4 4 LYS HB3 H 1.780 0.025 2 20 4 4 LYS HG2 H 1.111 0.025 2 21 4 4 LYS HG3 H 1.111 0.025 2 22 4 4 LYS C C 174.200 0.000 1 23 4 4 LYS CA C 54.748 0.000 1 24 4 4 LYS N N 127.577 0.122 1 25 5 5 PRO HA H 4.311 0.006 1 26 5 5 PRO HB2 H 3.963 0.025 2 27 5 5 PRO HB3 H 3.569 0.025 2 28 5 5 PRO HG2 H 2.061 0.025 2 29 5 5 PRO HG3 H 2.061 0.025 2 30 5 5 PRO CA C 63.914 0.000 1 31 5 5 PRO CB C 33.667 0.010 1 32 5 5 PRO CD C 51.36 0.025 1 33 5 5 PRO CG C 28.71 0.025 1 34 6 6 ALA H H 8.535 0.008 1 35 6 6 ALA HA H 4.750 0.000 1 36 6 6 ALA HB H 1.387 0.000 1 37 6 6 ALA CA C 49.511 0.065 1 38 6 6 ALA CB C 19.654 0.082 1 39 6 6 ALA N N 125.538 0.008 1 40 7 7 PRO HA H 4.271 0.007 1 41 7 7 PRO HB2 H 2.242 0.016 2 42 7 7 PRO HB3 H 1.736 0.000 2 43 7 7 PRO HD2 H 2.762 0.025 2 44 7 7 PRO HD3 H 2.220 0.025 2 45 7 7 PRO HG2 H 1.708 0.025 2 46 7 7 PRO HG3 H 1.708 0.025 2 47 7 7 PRO CA C 62.896 0.000 1 48 7 7 PRO CB C 32.802 0.000 1 49 7 7 PRO CD C 50.13 0.025 1 50 7 7 PRO CG C 27.89 0.025 1 51 8 8 SER H H 9.134 0.021 1 52 8 8 SER HA H 4.790 0.000 1 53 8 8 SER HB2 H 3.770 0.025 2 54 8 8 SER HB3 H 3.770 0.025 2 55 8 8 SER CA C 55.190 0.000 1 56 8 8 SER CB C 65.273 0.000 1 57 8 8 SER N N 112.929 0.024 1 58 9 9 ALA HA H 4.123 0.003 1 59 9 9 ALA HB H 1.442 0.006 1 60 9 9 ALA C C 176.900 0.000 1 61 9 9 ALA CA C 55.869 0.000 1 62 9 9 ALA CB C 18.573 0.000 1 63 10 10 GLU H H 7.961 0.023 1 64 10 10 GLU HA H 3.976 0.006 1 65 10 10 GLU HB2 H 1.739 0.003 2 66 10 10 GLU HB3 H 1.544 0.004 2 67 10 10 GLU C C 177.400 0.000 1 68 10 10 GLU CA C 59.262 0.264 1 69 10 10 GLU CB C 29.912 0.102 1 70 10 10 GLU CG C 36.391 0.000 1 71 10 10 GLU N N 113.927 0.076 1 72 11 11 HIS H H 7.079 0.022 1 73 11 11 HIS HA H 4.801 0.001 1 74 11 11 HIS HB2 H 3.241 0.000 2 75 11 11 HIS HB3 H 2.623 0.000 2 76 11 11 HIS HD2 H 7.122 0.025 1 77 11 11 HIS HE1 H 7.369 0.025 1 78 11 11 HIS C C 177.100 0.000 1 79 11 11 HIS CA C 57.210 0.000 1 80 11 11 HIS CB C 34.310 0.000 1 81 11 11 HIS CD2 C 118.9 0.025 1 82 11 11 HIS CE1 C 138.7 0.025 1 83 11 11 HIS N N 111.761 0.041 1 84 12 12 SER H H 7.631 0.018 1 85 12 12 SER HA H 4.932 0.011 1 86 12 12 SER HB2 H 4.116 0.000 2 87 12 12 SER HB3 H 4.116 0.000 2 88 12 12 SER C C 170.500 0.000 1 89 12 12 SER CA C 62.209 0.000 1 90 12 12 SER CB C 64.171 0.665 1 91 12 12 SER N N 117.173 0.035 1 92 13 13 TYR H H 8.434 0.019 1 93 13 13 TYR HA H 5.025 0.005 1 94 13 13 TYR HB2 H 3.154 0.000 2 95 13 13 TYR HB3 H 2.886 0.000 2 96 13 13 TYR HD1 H 7.190 0.025 3 97 13 13 TYR HD2 H 7.190 0.025 3 98 13 13 TYR HE1 H 6.433 0.025 3 99 13 13 TYR HE2 H 6.433 0.025 3 100 13 13 TYR C C 171.000 0.000 1 101 13 13 TYR CA C 56.719 0.091 1 102 13 13 TYR CB C 41.183 0.000 1 103 13 13 TYR CD1 C 133.55 0.025 3 104 13 13 TYR CD2 C 133.55 0.025 3 105 13 13 TYR CE1 C 118.0 0.025 3 106 13 13 TYR CE2 C 118.0 0.025 3 107 13 13 TYR N N 116.815 0.039 1 108 14 14 ALA H H 9.626 0.001 1 109 14 14 ALA HA H 5.780 0.002 1 110 14 14 ALA HB H 1.195 0.001 1 111 14 14 ALA C C 175.800 0.000 1 112 14 14 ALA CA C 50.603 0.098 1 113 14 14 ALA CB C 24.198 0.057 1 114 14 14 ALA N N 122.617 0.017 1 115 15 15 GLU H H 9.222 0.023 1 116 15 15 GLU HA H 4.822 0.000 1 117 15 15 GLU HB2 H 2.240 0.000 2 118 15 15 GLU HB3 H 2.240 0.025 2 119 15 15 GLU HG2 H 0.38 0.025 2 120 15 15 GLU HG3 H 0.38 0.025 2 121 15 15 GLU CA C 56.443 0.000 1 122 15 15 GLU CB C 35.930 0.000 1 123 15 15 GLU CG C 36.719 0.000 1 124 15 15 GLU N N 117.227 0.082 1 125 16 16 GLY H H 8.850 0.006 1 126 16 16 GLY HA2 H 4.827 0.057 2 127 16 16 GLY HA3 H 4.216 0.010 2 128 16 16 GLY C C 174.000 0.000 1 129 16 16 GLY CA C 45.538 0.055 1 130 16 16 GLY N N 112.617 0.112 1 131 17 17 GLU H H 8.882 0.302 1 132 17 17 GLU HA H 4.170 0.357 1 133 17 17 GLU HB2 H 2.313 0.000 2 134 17 17 GLU HB3 H 2.313 0.025 2 135 17 17 GLU HG2 H 2.537 0.025 2 136 17 17 GLU HG3 H 2.537 0.025 2 137 17 17 GLU C C 175.200 0.000 1 138 17 17 GLU CA C 60.141 0.000 1 139 17 17 GLU CB C 29.728 0.000 1 140 17 17 GLU CG C 36.947 0.000 1 141 17 17 GLU N N 126.718 4.970 1 142 18 18 GLY H H 9.097 0.012 1 143 18 18 GLY HA2 H 4.197 0.004 2 144 18 18 GLY HA3 H 3.388 0.019 2 145 18 18 GLY C C 171.800 0.000 1 146 18 18 GLY CA C 46.815 0.043 1 147 18 18 GLY N N 104.409 0.063 1 148 19 19 LEU H H 7.691 0.011 1 149 19 19 LEU HA H 4.436 0.001 1 150 19 19 LEU HB2 H 1.685 0.042 2 151 19 19 LEU HB3 H 1.588 0.000 2 152 19 19 LEU HD1 H 0.352 0.000 2 153 19 19 LEU HD2 H -0.247 0.000 2 154 19 19 LEU HG H 0.651 0.000 1 155 19 19 LEU C C 176.200 0.000 1 156 19 19 LEU CA C 54.243 0.068 1 157 19 19 LEU CB C 42.197 0.088 1 158 19 19 LEU CD1 C 25.962 0.000 2 159 19 19 LEU CD2 C 21.984 0.000 2 160 19 19 LEU CG C 27.062 0.000 1 161 19 19 LEU N N 115.709 0.023 1 162 20 20 VAL H H 8.068 0.016 1 163 20 20 VAL HA H 4.133 0.003 1 164 20 20 VAL HB H 2.170 0.004 1 165 20 20 VAL HG1 H 1.043 0.000 2 166 20 20 VAL HG2 H 0.991 0.000 2 167 20 20 VAL C C 175.200 0.000 1 168 20 20 VAL CA C 65.137 0.134 1 169 20 20 VAL CB C 35.260 0.089 1 170 20 20 VAL CG2 C 22.683 0.000 2 171 20 20 VAL N N 121.211 0.153 1 172 21 21 LYS H H 8.310 0.019 1 173 21 21 LYS HA H 4.518 0.000 1 174 21 21 LYS HB2 H 1.748 0.000 2 175 21 21 LYS HB3 H 1.718 0.025 2 176 21 21 LYS HG2 H 1.281 0.025 2 177 21 21 LYS HG3 H 1.281 0.025 2 178 21 21 LYS C C 172.800 0.000 1 179 21 21 LYS CA C 57.416 0.000 1 180 21 21 LYS CB C 34.117 0.000 1 181 21 21 LYS CD C 29.803 0.000 1 182 21 21 LYS CE C 42.310 0.000 1 183 21 21 LYS CG C 23.774 0.000 1 184 21 21 LYS N N 121.834 0.032 1 185 22 22 VAL H H 7.924 0.014 1 186 22 22 VAL HA H 4.327 0.006 1 187 22 22 VAL HB H 1.918 0.011 1 188 22 22 VAL HG1 H 0.785 0.000 2 189 22 22 VAL HG2 H 0.604 0.000 2 190 22 22 VAL C C 172.700 0.000 1 191 22 22 VAL CA C 59.976 0.114 1 192 22 22 VAL CB C 35.388 0.104 1 193 22 22 VAL CG1 C 23.231 0.000 2 194 22 22 VAL CG2 C 20.837 0.000 2 195 22 22 VAL N N 122.634 0.086 1 196 23 23 PHE H H 9.087 0.009 1 197 23 23 PHE HA H 5.794 0.001 1 198 23 23 PHE HB2 H 3.218 0.000 2 199 23 23 PHE HB3 H 2.799 0.000 2 200 23 23 PHE HD1 H 7.171 0.025 3 201 23 23 PHE HD2 H 7.171 0.025 3 202 23 23 PHE HE1 H 7.153 0.025 3 203 23 23 PHE HE2 H 7.153 0.025 3 204 23 23 PHE HZ H 7.195 0.025 1 205 23 23 PHE C C 176.800 0.000 1 206 23 23 PHE CA C 56.270 0.027 1 207 23 23 PHE CB C 43.815 0.000 1 208 23 23 PHE CD1 C 132.4 0.025 3 209 23 23 PHE CD2 C 132.4 0.025 3 210 23 23 PHE CE1 C 118.6 0.025 3 211 23 23 PHE CE2 C 118.6 0.025 3 212 23 23 PHE CZ C 128.9 0.025 1 213 23 23 PHE N N 121.776 0.055 1 214 24 24 ASP H H 8.029 0.024 1 215 24 24 ASP HA H 4.740 0.009 1 216 24 24 ASP HB2 H 2.833 0.000 2 217 24 24 ASP HB3 H 2.112 0.000 2 218 24 24 ASP C C 177.200 0.000 1 219 24 24 ASP CA C 54.810 0.000 1 220 24 24 ASP CB C 40.372 0.000 1 221 24 24 ASP N N 119.108 0.020 1 222 25 25 ASN H H 7.760 0.015 1 223 25 25 ASN HA H 4.758 0.003 1 224 25 25 ASN HB2 H 3.115 0.000 2 225 25 25 ASN HB3 H 2.634 0.000 2 226 25 25 ASN C C 175.200 0.000 1 227 25 25 ASN CA C 51.712 0.000 1 228 25 25 ASN CB C 38.619 0.000 1 229 25 25 ASN N N 115.824 0.065 1 230 26 26 ALA H H 7.487 0.026 1 231 26 26 ALA HA H 4.879 0.001 1 232 26 26 ALA HB H 1.349 0.014 1 233 26 26 ALA C C 174.500 0.000 1 234 26 26 ALA CA C 50.670 0.142 1 235 26 26 ALA CB C 21.572 0.397 1 236 26 26 ALA N N 122.144 0.022 1 237 27 27 PRO HA H 4.288 0.021 1 238 27 27 PRO HB2 H 2.140 0.006 2 239 27 27 PRO HB3 H 1.661 0.009 2 240 27 27 PRO HG2 H 2.282 0.025 2 241 27 27 PRO HG3 H 1.959 0.025 2 242 27 27 PRO CA C 63.901 0.000 1 243 27 27 PRO CB C 32.711 0.007 1 244 28 28 ALA H H 8.891 0.011 1 245 28 28 ALA HA H 4.557 0.005 1 246 28 28 ALA HB H 0.538 0.002 1 247 28 28 ALA C C 175.900 0.000 1 248 28 28 ALA CA C 50.950 0.079 1 249 28 28 ALA CB C 21.424 0.053 1 250 28 28 ALA N N 127.975 0.070 1 251 29 29 GLU H H 8.441 0.004 1 252 29 29 GLU HA H 5.733 0.002 1 253 29 29 GLU HB2 H 1.991 0.000 2 254 29 29 GLU HB3 H 1.991 0.025 2 255 29 29 GLU HG2 H 3.82 0.025 2 256 29 29 GLU HG3 H 3.82 0.025 2 257 29 29 GLU C C 177.000 0.000 1 258 29 29 GLU CA C 54.868 0.062 1 259 29 29 GLU CB C 34.612 0.000 1 260 29 29 GLU CG C 37.230 0.000 1 261 29 29 GLU N N 117.648 0.034 1 262 30 30 PHE H H 8.822 0.027 1 263 30 30 PHE HA H 5.125 0.006 1 264 30 30 PHE HB2 H 2.894 0.000 2 265 30 30 PHE HB3 H 2.894 0.025 2 266 30 30 PHE HD1 H 6.361 0.025 3 267 30 30 PHE HD2 H 6.361 0.025 3 268 30 30 PHE HZ H 6.655 0.025 1 269 30 30 PHE C C 171.400 0.000 1 270 30 30 PHE CA C 57.910 0.009 1 271 30 30 PHE CB C 40.633 0.000 1 272 30 30 PHE CD1 C 131.3 0.025 3 273 30 30 PHE CD2 C 131.3 0.025 3 274 30 30 PHE CZ C 128.9 0.025 1 275 30 30 PHE N N 116.257 0.045 1 276 31 31 THR H H 8.921 0.021 1 277 31 31 THR HA H 5.215 0.007 1 278 31 31 THR HB H 3.852 0.006 1 279 31 31 THR HG2 H 0.326 0.000 1 280 31 31 THR C C 173.000 0.000 1 281 31 31 THR CA C 61.722 0.129 1 282 31 31 THR CB C 72.286 0.118 1 283 31 31 THR CG2 C 22.398 0.000 1 284 31 31 THR N N 116.752 0.016 1 285 32 32 ILE H H 9.341 0.016 1 286 32 32 ILE HA H 4.117 0.001 1 287 32 32 ILE HB H 1.398 0.005 1 288 32 32 ILE HD1 H 0.369 0.000 1 289 32 32 ILE HG12 H 1.665 0.000 2 290 32 32 ILE HG13 H 0.577 0.000 2 291 32 32 ILE HG2 H -0.196 0.000 1 292 32 32 ILE C C 173.400 0.000 1 293 32 32 ILE CA C 61.674 0.000 1 294 32 32 ILE CB C 40.296 0.056 1 295 32 32 ILE CD1 C 15.009 0.000 1 296 32 32 ILE CG1 C 28.117 0.009 1 297 32 32 ILE CG2 C 16.410 0.000 1 298 32 32 ILE N N 125.379 0.019 1 299 33 33 PHE H H 9.389 0.013 1 300 33 33 PHE HA H 4.267 0.008 1 301 33 33 PHE HB2 H 2.497 0.007 2 302 33 33 PHE HB3 H 1.401 0.006 2 303 33 33 PHE HD1 H 7.152 0.025 3 304 33 33 PHE HD2 H 6.841 0.025 3 305 33 33 PHE HE1 H 6.858 0.025 3 306 33 33 PHE HE2 H 6.858 0.025 3 307 33 33 PHE HZ H 7.237 0.025 1 308 33 33 PHE C C 173.700 0.000 1 309 33 33 PHE CA C 57.897 0.044 1 310 33 33 PHE CB C 38.901 0.053 1 311 33 33 PHE CD1 C 133.5 0.025 3 312 33 33 PHE CD2 C 132.9 0.025 3 313 33 33 PHE CE1 C 118.6 0.025 3 314 33 33 PHE CE2 C 118.6 0.025 3 315 33 33 PHE CZ C 130.5 0.025 1 316 33 33 PHE N N 128.054 0.039 1 317 34 34 ALA H H 8.669 0.016 1 318 34 34 ALA HA H 4.625 0.011 1 319 34 34 ALA HB H 1.840 0.006 1 320 34 34 ALA C C 177.600 0.000 1 321 34 34 ALA CA C 51.898 0.268 1 322 34 34 ALA CB C 21.666 0.071 1 323 34 34 ALA N N 124.896 0.015 1 324 35 35 VAL H H 9.264 0.011 1 325 35 35 VAL HA H 4.363 0.004 1 326 35 35 VAL HB H 1.639 0.004 1 327 35 35 VAL HG1 H 1.143 0.000 2 328 35 35 VAL HG2 H 0.988 0.000 2 329 35 35 VAL C C 174.200 0.000 1 330 35 35 VAL CA C 62.025 0.009 1 331 35 35 VAL CB C 35.713 0.093 1 332 35 35 VAL CG1 C 23.011 0.000 2 333 35 35 VAL CG2 C 23.194 0.000 2 334 35 35 VAL N N 127.580 0.037 1 335 36 36 ASP H H 9.028 0.020 1 336 36 36 ASP HA H 5.140 0.001 1 337 36 36 ASP HB2 H 3.362 0.007 2 338 36 36 ASP HB3 H 2.217 0.004 2 339 36 36 ASP C C 177.900 0.000 1 340 36 36 ASP CA C 54.295 0.000 1 341 36 36 ASP CB C 43.361 0.070 1 342 36 36 ASP N N 127.127 0.013 1 343 37 37 THR H H 7.527 0.020 1 344 37 37 THR HA H 4.051 0.008 1 345 37 37 THR HB H 4.529 0.004 1 346 37 37 THR HG2 H 1.315 0.000 1 347 37 37 THR C C 175.600 0.000 1 348 37 37 THR CA C 64.460 0.104 1 349 37 37 THR CB C 69.480 0.129 1 350 37 37 THR CG2 C 22.751 0.000 1 351 37 37 THR N N 104.590 0.042 1 352 38 38 LYS H H 8.976 0.017 1 353 38 38 LYS HA H 4.475 0.008 1 354 38 38 LYS HB2 H 1.966 0.000 2 355 38 38 LYS HB3 H 1.966 0.025 2 356 38 38 LYS HD2 H 1.3 0.025 2 357 38 38 LYS HD3 H 1.3 0.025 2 358 38 38 LYS HG2 H 0.601 0.025 2 359 38 38 LYS HG3 H 0.601 0.025 2 360 38 38 LYS C C 176.900 0.000 1 361 38 38 LYS CA C 55.375 0.000 1 362 38 38 LYS CB C 32.361 0.000 1 363 38 38 LYS CD C 29.248 0.000 1 364 38 38 LYS CE C 42.752 0.000 1 365 38 38 LYS CG C 25.101 0.000 1 366 38 38 LYS N N 122.017 0.015 1 367 39 39 GLY H H 8.109 0.019 1 368 39 39 GLY HA2 H 3.853 0.001 2 369 39 39 GLY HA3 H 2.990 0.004 2 370 39 39 GLY C C 173.800 0.000 1 371 39 39 GLY CA C 45.612 0.000 1 372 39 39 GLY N N 108.553 0.030 1 373 40 40 VAL H H 8.436 0.017 1 374 40 40 VAL HA H 4.021 0.003 1 375 40 40 VAL HB H 2.429 0.006 1 376 40 40 VAL HG1 H 1.003 0.000 2 377 40 40 VAL HG2 H 0.787 0.000 2 378 40 40 VAL C C 175.800 0.000 1 379 40 40 VAL CA C 62.287 0.066 1 380 40 40 VAL CB C 32.407 0.086 1 381 40 40 VAL CG1 C 21.658 0.000 2 382 40 40 VAL CG2 C 22.082 0.000 2 383 40 40 VAL N N 125.350 0.090 1 384 41 41 ALA H H 8.859 0.002 1 385 41 41 ALA HA H 4.553 0.228 1 386 41 41 ALA HB H 1.129 0.417 1 387 41 41 ALA C C 179.700 0.000 1 388 41 41 ALA CA C 54.602 0.016 1 389 41 41 ALA CB C 18.657 0.082 1 390 41 41 ALA N N 131.529 0.040 1 391 42 42 ARG H H 8.710 0.014 1 392 42 42 ARG HA H 4.454 0.030 1 393 42 42 ARG HB2 H 2.086 0.025 2 394 42 42 ARG HB3 H 2.086 0.025 2 395 42 42 ARG HG2 H 1.565 0.025 2 396 42 42 ARG HG3 H 1.565 0.025 2 397 42 42 ARG C C 177.000 0.000 1 398 42 42 ARG CA C 55.657 0.000 1 399 42 42 ARG CB C 29.619 0.000 1 400 42 42 ARG N N 124.110 0.130 1 401 43 43 THR H H 8.397 0.007 1 402 43 43 THR HA H 4.365 0.000 1 403 43 43 THR HB H 4.447 0.028 1 404 43 43 THR HG2 H 1.200 0.008 1 405 43 43 THR C C 174.000 0.000 1 406 43 43 THR CA C 61.682 0.000 1 407 43 43 THR CB C 69.834 0.107 1 408 43 43 THR CG2 C 22.270 0.073 1 409 43 43 THR N N 106.995 0.042 1 410 44 44 ASP H H 7.495 0.023 1 411 44 44 ASP HA H 4.266 0.011 1 412 44 44 ASP HB2 H 2.791 0.000 2 413 44 44 ASP HB3 H 2.791 0.025 2 414 44 44 ASP C C 174.400 0.000 1 415 44 44 ASP CA C 52.969 0.000 1 416 44 44 ASP CB C 41.938 0.000 1 417 44 44 ASP N N 118.949 0.049 1 418 45 45 GLY H H 8.079 0.009 1 419 45 45 GLY HA2 H 4.678 0.014 2 420 45 45 GLY HA3 H 4.405 0.000 2 421 45 45 GLY C C 175.000 0.000 1 422 45 45 GLY CA C 45.511 0.017 1 423 45 45 GLY N N 104.094 0.048 1 424 46 46 GLY H H 9.903 0.020 1 425 46 46 GLY HA2 H 4.129 0.007 2 426 46 46 GLY HA3 H 3.705 0.026 2 427 46 46 GLY C C 175.300 0.000 1 428 46 46 GLY N N 108.583 0.046 1 429 47 47 ASP H H 8.634 0.020 1 430 47 47 ASP HA H 5.165 0.073 1 431 47 47 ASP HB2 H 2.888 0.025 2 432 47 47 ASP HB3 H 1.931 0.025 2 433 47 47 ASP C C 176.200 0.000 1 434 47 47 ASP CA C 52.296 0.120 1 435 47 47 ASP CB C 41.866 0.000 1 436 47 47 ASP N N 121.971 0.010 1 437 48 48 PRO HA H 4.687 0.000 1 438 48 48 PRO HB2 H 2.292 0.000 2 439 48 48 PRO HB3 H 1.747 0.000 2 440 48 48 PRO C C 175.300 0.000 1 441 48 48 PRO CA C 63.065 0.000 1 442 48 48 PRO CB C 28.228 0.000 1 443 49 49 PHE H H 7.669 0.021 1 444 49 49 PHE HA H 4.701 0.000 1 445 49 49 PHE HB2 H 2.449 0.006 2 446 49 49 PHE HB3 H 1.985 0.009 2 447 49 49 PHE HD1 H 7.187 0.025 3 448 49 49 PHE HD2 H 7.187 0.025 3 449 49 49 PHE HE1 H 6.393 0.025 3 450 49 49 PHE HE2 H 6.393 0.025 3 451 49 49 PHE HZ H 6.841 0.025 1 452 49 49 PHE C C 175.900 0.000 1 453 49 49 PHE CA C 59.968 0.000 1 454 49 49 PHE CB C 41.026 0.090 1 455 49 49 PHE CE1 C 118.4 0.025 3 456 49 49 PHE CE2 C 118.4 0.025 3 457 49 49 PHE CZ C 130.4 0.025 1 458 49 49 PHE N N 123.158 0.013 1 459 50 50 GLU H H 9.012 0.019 1 460 50 50 GLU HA H 4.590 0.003 1 461 50 50 GLU HB2 H 1.924 0.000 2 462 50 50 GLU HB3 H 1.766 0.000 2 463 50 50 GLU C C 174.500 0.000 1 464 50 50 GLU CA C 55.321 0.000 1 465 50 50 GLU CB C 33.345 0.000 1 466 50 50 GLU CG C 37.140 0.000 1 467 50 50 GLU N N 121.628 0.025 1 468 51 51 VAL H H 8.849 0.003 1 469 51 51 VAL HA H 4.654 0.010 1 470 51 51 VAL HB H 1.791 0.002 1 471 51 51 VAL HG1 H 0.839 0.000 2 472 51 51 VAL HG2 H 0.787 0.000 2 473 51 51 VAL C C 173.900 0.000 1 474 51 51 VAL CA C 61.785 0.142 1 475 51 51 VAL CB C 34.428 0.159 1 476 51 51 VAL CG1 C 22.081 0.000 2 477 51 51 VAL CG2 C 22.082 0.000 2 478 51 51 VAL N N 121.005 0.019 1 479 52 52 ALA H H 8.614 0.023 1 480 52 52 ALA HA H 4.880 0.006 1 481 52 52 ALA HB H 1.340 0.013 1 482 52 52 ALA C C 176.200 0.000 1 483 52 52 ALA CA C 51.335 0.012 1 484 52 52 ALA CB C 21.544 0.213 1 485 52 52 ALA N N 131.616 0.017 1 486 53 53 ILE H H 9.111 0.006 1 487 53 53 ILE HA H 5.154 0.002 1 488 53 53 ILE HB H 1.764 0.006 1 489 53 53 ILE HD1 H -0.094 0.000 1 490 53 53 ILE HG12 H 1.307 0.000 2 491 53 53 ILE HG13 H 0.700 0.000 2 492 53 53 ILE HG2 H 0.541 0.000 1 493 53 53 ILE C C 174.100 0.000 1 494 53 53 ILE CA C 60.770 0.016 1 495 53 53 ILE CB C 40.805 0.107 1 496 53 53 ILE CD1 C 14.097 0.000 1 497 53 53 ILE CG1 C 27.906 0.015 1 498 53 53 ILE CG2 C 17.574 0.000 1 499 53 53 ILE N N 124.672 0.028 1 500 54 54 ASN H H 8.717 0.024 1 501 54 54 ASN HA H 5.431 0.006 1 502 54 54 ASN HB2 H 2.675 0.000 2 503 54 54 ASN HB3 H 2.675 0.025 2 504 54 54 ASN C C 175.200 0.000 1 505 54 54 ASN CA C 52.603 0.083 1 506 54 54 ASN CB C 42.648 0.000 1 507 54 54 ASN N N 126.043 0.026 1 508 55 55 GLY H H 9.367 0.010 1 509 55 55 GLY HA2 H 4.228 0.000 2 510 55 55 GLY HA3 H 3.087 0.000 2 511 55 55 GLY C C 170.200 0.000 1 512 55 55 GLY CA C 45.127 0.000 1 513 55 55 GLY N N 112.224 0.049 1 514 56 56 PRO HA H 4.258 0.000 1 515 56 56 PRO HB2 H 2.283 0.000 2 516 56 56 PRO HB3 H 1.670 0.000 2 517 56 56 PRO HG2 H 0.842 0.025 2 518 56 56 PRO HG3 H 0.512 0.025 2 519 56 56 PRO C C 177.300 0.000 1 520 56 56 PRO CA C 63.778 0.000 1 521 56 56 PRO CB C 32.396 0.000 1 522 57 57 ASP H H 8.907 0.004 1 523 57 57 ASP HA H 4.259 0.259 1 524 57 57 ASP HB2 H 2.886 0.000 2 525 57 57 ASP HB3 H 2.568 0.000 2 526 57 57 ASP C C 176.100 0.000 1 527 57 57 ASP CA C 55.540 0.000 1 528 57 57 ASP CB C 40.358 0.000 1 529 57 57 ASP N N 119.839 0.033 1 530 58 58 GLY H H 8.129 0.014 1 531 58 58 GLY HA2 H 4.034 0.002 2 532 58 58 GLY HA3 H 3.662 0.005 2 533 58 58 GLY C C 174.600 0.000 1 534 58 58 GLY CA C 46.091 0.080 1 535 58 58 GLY N N 104.866 0.052 1 536 59 59 LEU H H 7.146 0.022 1 537 59 59 LEU HA H 4.117 0.002 1 538 59 59 LEU HB2 H 1.618 0.004 2 539 59 59 LEU HB3 H 1.281 0.003 2 540 59 59 LEU HD1 H 0.965 0.000 2 541 59 59 LEU HD2 H 0.968 0.000 2 542 59 59 LEU HG H 0.965 0.000 1 543 59 59 LEU C C 176.200 0.000 1 544 59 59 LEU CA C 56.387 0.013 1 545 59 59 LEU CB C 43.874 0.098 1 546 59 59 LEU CD1 C 26.711 0.000 2 547 59 59 LEU CD2 C 24.188 0.000 2 548 59 59 LEU CG C 26.711 0.000 1 549 59 59 LEU N N 123.213 0.033 1 550 60 60 VAL H H 8.609 0.003 1 551 60 60 VAL HA H 4.348 0.006 1 552 60 60 VAL HB H 2.027 0.014 1 553 60 60 VAL HG1 H 1.029 0.000 2 554 60 60 VAL HG2 H 0.927 0.000 2 555 60 60 VAL C C 176.000 0.000 1 556 60 60 VAL CA C 63.400 0.161 1 557 60 60 VAL CB C 33.119 0.160 1 558 60 60 VAL CG1 C 21.257 0.000 2 559 60 60 VAL CG2 C 21.674 0.000 2 560 60 60 VAL N N 129.008 0.074 1 561 61 61 VAL H H 8.049 0.010 1 562 61 61 VAL HA H 4.215 0.005 1 563 61 61 VAL HB H 1.917 0.006 1 564 61 61 VAL HG1 H 1.130 0.000 2 565 61 61 VAL C C 174.600 0.000 1 566 61 61 VAL CA C 61.736 0.133 1 567 61 61 VAL CB C 34.084 0.173 1 568 61 61 VAL CG1 C 22.078 0.000 2 569 61 61 VAL N N 128.794 0.112 1 570 62 62 ASP H H 8.931 0.001 1 571 62 62 ASP HA H 4.819 0.004 1 572 62 62 ASP HB2 H 2.637 0.000 2 573 62 62 ASP HB3 H 2.637 0.025 2 574 62 62 ASP C C 175.100 0.000 1 575 62 62 ASP CA C 54.071 0.000 1 576 62 62 ASP CB C 41.779 0.000 1 577 62 62 ASP N N 127.716 0.044 1 578 63 63 ALA H H 8.733 0.008 1 579 63 63 ALA HA H 4.681 0.044 1 580 63 63 ALA HB H 1.131 0.003 1 581 63 63 ALA C C 176.400 0.000 1 582 63 63 ALA CA C 51.536 0.000 1 583 63 63 ALA CB C 20.870 0.059 1 584 63 63 ALA N N 127.685 0.039 1 585 64 64 LYS H H 8.869 0.021 1 586 64 64 LYS HA H 4.585 0.001 1 587 64 64 LYS HB2 H 1.769 0.000 2 588 64 64 LYS HB3 H 1.769 0.025 2 589 64 64 LYS HD2 H 1.387 0.025 2 590 64 64 LYS HD3 H 1.387 0.025 2 591 64 64 LYS HG2 H 0.726 0.025 2 592 64 64 LYS HG3 H 0.726 0.025 2 593 64 64 LYS C C 175.800 0.000 1 594 64 64 LYS CA C 56.283 0.000 1 595 64 64 LYS CB C 33.495 0.000 1 596 64 64 LYS N N 123.262 0.053 1 597 65 65 VAL H H 8.857 0.004 1 598 65 65 VAL HA H 4.858 0.000 1 599 65 65 VAL HB H 2.058 0.000 1 600 65 65 VAL C C 176.300 0.000 1 601 65 65 VAL CA C 61.665 0.000 1 602 65 65 VAL CB C 33.700 0.000 1 603 65 65 VAL N N 128.801 0.105 1 604 66 66 THR H H 9.918 0.011 1 605 66 66 THR HA H 4.408 0.007 1 606 66 66 THR HB H 3.895 0.013 1 607 66 66 THR HG2 H 1.026 0.000 1 608 66 66 THR C C 172.900 0.000 1 609 66 66 THR CA C 62.228 0.000 1 610 66 66 THR CB C 71.175 0.114 1 611 66 66 THR CG2 C 21.640 0.000 1 612 66 66 THR N N 126.497 0.045 1 613 67 67 ASP H H 8.851 0.003 1 614 67 67 ASP HA H 4.268 0.204 1 615 67 67 ASP HB2 H 3.036 0.000 2 616 67 67 ASP HB3 H 2.769 0.000 2 617 67 67 ASP C C 176.200 0.000 1 618 67 67 ASP CA C 53.688 0.000 1 619 67 67 ASP CB C 41.427 0.000 1 620 67 67 ASP N N 126.808 0.029 1 621 68 68 ASN H H 7.471 0.019 1 622 68 68 ASN HA H 4.513 0.000 1 623 68 68 ASN HB2 H 2.754 0.000 2 624 68 68 ASN HB3 H 2.635 0.000 2 625 68 68 ASN C C 174.600 0.000 1 626 68 68 ASN CA C 54.507 0.000 1 627 68 68 ASN CB C 38.008 0.000 1 628 68 68 ASN N N 125.076 0.018 1 629 69 69 ASN H H 9.490 0.023 1 630 69 69 ASN HA H 4.042 0.004 1 631 69 69 ASN HB2 H 3.074 0.000 2 632 69 69 ASN HB3 H 2.685 0.000 2 633 69 69 ASN C C 173.200 0.000 1 634 69 69 ASN CA C 54.77 0.025 1 635 69 69 ASN CB C 37.65 0.025 1 636 69 69 ASN N N 117.188 0.039 1 637 70 70 ASP H H 7.795 0.028 1 638 70 70 ASP HA H 4.664 0.062 1 639 70 70 ASP HB2 H 2.935 0.000 2 640 70 70 ASP HB3 H 2.296 0.000 2 641 70 70 ASP C C 175.600 0.000 1 642 70 70 ASP CA C 53.177 0.000 1 643 70 70 ASP CB C 41.593 0.000 1 644 70 70 ASP N N 116.040 0.056 1 645 71 71 GLY H H 8.170 0.021 1 646 71 71 GLY HA2 H 4.453 0.007 2 647 71 71 GLY HA3 H 3.519 0.007 2 648 71 71 GLY C C 172.500 0.000 1 649 71 71 GLY CA C 45.630 0.040 1 650 71 71 GLY N N 109.921 0.049 1 651 72 72 THR H H 8.020 0.027 1 652 72 72 THR HA H 5.568 0.005 1 653 72 72 THR HB H 3.501 0.003 1 654 72 72 THR HG2 H 0.936 0.000 1 655 72 72 THR C C 175.200 0.000 1 656 72 72 THR CA C 59.855 0.109 1 657 72 72 THR CB C 73.354 0.112 1 658 72 72 THR CG2 C 22.777 0.000 1 659 72 72 THR N N 108.778 0.040 1 660 73 73 TYR H H 8.696 0.014 1 661 73 73 TYR HA H 5.029 0.335 1 662 73 73 TYR HB2 H 2.535 0.000 2 663 73 73 TYR HB3 H 2.408 0.000 2 664 73 73 TYR HD1 H 6.765 0.025 3 665 73 73 TYR HD2 H 6.604 0.025 3 666 73 73 TYR HE1 H 6.835 0.025 3 667 73 73 TYR HE2 H 6.668 0.025 3 668 73 73 TYR C C 175.700 0.000 1 669 73 73 TYR CA C 56.571 0.000 1 670 73 73 TYR CB C 40.641 0.000 1 671 73 73 TYR CD1 C 132.7 0.025 3 672 73 73 TYR CD2 C 131.7 0.025 3 673 73 73 TYR CE1 C 118.1 0.025 3 674 73 73 TYR CE2 C 117.3 0.025 3 675 73 73 TYR N N 120.074 0.128 1 676 74 74 GLY H H 9.166 0.015 1 677 74 74 GLY HA2 H 4.391 0.002 2 678 74 74 GLY HA3 H 3.726 0.005 2 679 74 74 GLY C C 172.800 0.000 1 680 74 74 GLY CA C 46.042 0.080 1 681 74 74 GLY N N 112.432 0.050 1 682 75 75 VAL H H 8.767 0.021 1 683 75 75 VAL HA H 4.872 0.010 1 684 75 75 VAL HB H 0.130 0.005 1 685 75 75 VAL HG1 H 0.450 0.000 2 686 75 75 VAL HG2 H 0.387 0.000 2 687 75 75 VAL C C 175.200 0.000 1 688 75 75 VAL CA C 61.315 0.097 1 689 75 75 VAL CB C 33.380 0.073 1 690 75 75 VAL CG1 C 23.788 0.000 2 691 75 75 VAL CG2 C 22.635 0.000 2 692 75 75 VAL N N 124.094 0.038 1 693 76 76 VAL H H 8.390 0.020 1 694 76 76 VAL HA H 5.345 0.003 1 695 76 76 VAL HB H 1.804 0.006 1 696 76 76 VAL HG1 H 0.897 0.000 2 697 76 76 VAL HG2 H 0.859 0.000 2 698 76 76 VAL C C 174.800 0.000 1 699 76 76 VAL CA C 60.478 0.038 1 700 76 76 VAL CB C 35.918 0.103 1 701 76 76 VAL CG1 C 22.332 0.000 2 702 76 76 VAL CG2 C 21.532 0.000 2 703 76 76 VAL N N 126.333 0.058 1 704 77 77 TYR H H 9.340 0.012 1 705 77 77 TYR HA H 5.041 0.011 1 706 77 77 TYR HB2 H 2.770 0.000 2 707 77 77 TYR HB3 H 2.643 0.000 2 708 77 77 TYR HD1 H 6.555 0.025 3 709 77 77 TYR HD2 H 6.555 0.025 3 710 77 77 TYR HE1 H 6.156 0.025 3 711 77 77 TYR HE2 H 6.156 0.025 3 712 77 77 TYR HH H 7.907 0.025 1 713 77 77 TYR C C 171.000 0.000 1 714 77 77 TYR CA C 56.558 0.139 1 715 77 77 TYR CB C 41.816 0.000 1 716 77 77 TYR CD1 C 133.5 0.025 3 717 77 77 TYR CD2 C 133.5 0.025 3 718 77 77 TYR CE1 C 117.0 0.025 3 719 77 77 TYR CE2 C 117.0 0.025 1 720 77 77 TYR N N 124.091 0.045 1 721 78 78 ASP H H 8.211 0.007 1 722 78 78 ASP HA H 4.691 0.012 1 723 78 78 ASP HB2 H 2.414 0.000 2 724 78 78 ASP HB3 H 2.414 0.025 2 725 78 78 ASP C C 173.700 0.000 1 726 78 78 ASP CA C 53.657 0.000 1 727 78 78 ASP CB C 43.583 0.000 1 728 78 78 ASP N N 119.351 0.011 1 729 79 79 ALA H H 8.782 0.020 1 730 79 79 ALA HA H 3.768 0.488 1 731 79 79 ALA HB H 1.464 0.000 1 732 79 79 ALA C C 174.800 0.000 1 733 79 79 ALA CA C 51.329 2.657 1 734 79 79 ALA CB C 19.596 0.006 1 735 79 79 ALA N N 127.593 0.081 1 736 80 80 PRO HA H 4.548 0.004 1 737 80 80 PRO HB2 H 2.268 0.001 2 738 80 80 PRO HB3 H 2.035 0.000 2 739 80 80 PRO HG2 H 0.935 0.025 2 740 80 80 PRO HG3 H 0.935 0.025 2 741 80 80 PRO C C 176.700 0.000 1 742 80 80 PRO CA C 64.847 0.000 1 743 80 80 PRO CB C 33.064 0.000 1 744 81 81 VAL H H 6.898 0.013 1 745 81 81 VAL HA H 4.671 0.041 1 746 81 81 VAL HB H 1.998 0.008 1 747 81 81 VAL HG1 H 0.980 0.000 2 748 81 81 VAL HG2 H 0.947 0.000 2 749 81 81 VAL C C 175.200 0.000 1 750 81 81 VAL CA C 59.668 0.009 1 751 81 81 VAL CB C 36.210 0.127 1 752 81 81 VAL CG1 C 21.115 0.000 2 753 81 81 VAL CG2 C 21.105 0.000 2 754 81 81 VAL N N 113.194 0.087 1 755 82 82 GLU H H 9.111 0.009 1 756 82 82 GLU HA H 4.144 0.008 1 757 82 82 GLU HB2 H 2.179 0.000 2 758 82 82 GLU HB3 H 1.970 0.000 2 759 82 82 GLU HG2 H 0.458 0.025 2 760 82 82 GLU HG3 H 0.458 0.025 2 761 82 82 GLU C C 174.100 0.000 1 762 82 82 GLU CA C 57.846 0.000 1 763 82 82 GLU CB C 30.466 0.000 1 764 82 82 GLU CG C 35.951 0.000 1 765 82 82 GLU N N 126.516 0.026 1 766 83 83 GLY H H 8.303 0.016 1 767 83 83 GLY HA2 H 4.517 0.008 2 768 83 83 GLY HA3 H 3.766 0.006 2 769 83 83 GLY C C 171.900 0.000 1 770 83 83 GLY CA C 44.237 0.152 1 771 83 83 GLY N N 107.414 0.038 1 772 84 84 ASN H H 8.517 0.004 1 773 84 84 ASN HA H 5.075 0.000 1 774 84 84 ASN HB2 H 2.590 0.000 2 775 84 84 ASN HB3 H 2.393 0.000 2 776 84 84 ASN C C 174.500 0.000 1 777 84 84 ASN CA C 54.688 0.000 1 778 84 84 ASN CB C 41.341 0.000 1 779 84 84 ASN N N 119.448 0.023 1 780 85 85 TYR H H 9.563 0.018 1 781 85 85 TYR HA H 4.725 0.013 1 782 85 85 TYR HB2 H 2.978 0.000 2 783 85 85 TYR HB3 H 2.256 0.000 2 784 85 85 TYR HD1 H 7.388 0.025 3 785 85 85 TYR HD2 H 7.293 0.025 3 786 85 85 TYR HE1 H 7.019 0.025 3 787 85 85 TYR HE2 H 7.019 0.025 3 788 85 85 TYR C C 173.600 0.000 1 789 85 85 TYR CA C 57.468 0.000 1 790 85 85 TYR CB C 39.830 0.000 1 791 85 85 TYR CD1 C 131.7 0.025 3 792 85 85 TYR CD2 C 132.1 0.025 3 793 85 85 TYR CE1 C 119.7 0.025 3 794 85 85 TYR CE2 C 119.7 0.025 3 795 85 85 TYR N N 124.877 0.049 1 796 86 86 ASN H H 8.981 0.022 1 797 86 86 ASN HA H 5.339 0.004 1 798 86 86 ASN HB2 H 2.624 0.000 2 799 86 86 ASN HB3 H 2.624 0.025 2 800 86 86 ASN HD22 H 5.902 0.000 2 801 86 86 ASN C C 173.500 0.000 1 802 86 86 ASN CA C 53.683 0.129 1 803 86 86 ASN CB C 42.515 0.000 1 804 86 86 ASN N N 122.948 0.027 1 805 86 86 ASN ND2 N 111.826 0.000 1 806 87 87 VAL H H 9.474 0.015 1 807 87 87 VAL HA H 4.211 0.005 1 808 87 87 VAL HB H 1.842 0.001 1 809 87 87 VAL HG1 H 0.617 0.000 2 810 87 87 VAL HG2 H 0.470 0.000 2 811 87 87 VAL C C 173.000 0.000 1 812 87 87 VAL CA C 62.377 0.042 1 813 87 87 VAL CB C 33.585 0.216 1 814 87 87 VAL CG1 C 20.624 0.000 2 815 87 87 VAL CG2 C 21.311 0.000 2 816 87 87 VAL N N 128.755 0.044 1 817 88 88 ASN H H 8.921 0.017 1 818 88 88 ASN HA H 5.264 0.028 1 819 88 88 ASN HB2 H 2.904 0.000 2 820 88 88 ASN HB3 H 2.467 0.000 2 821 88 88 ASN HD22 H 5.831 0.000 1 822 88 88 ASN C C 174.900 0.000 1 823 88 88 ASN CA C 51.338 0.547 1 824 88 88 ASN CB C 41.909 0.000 1 825 88 88 ASN N N 123.482 0.030 1 826 88 88 ASN ND2 N 105.447 0.000 1 827 89 89 VAL H H 7.569 0.014 1 828 89 89 VAL HA H 5.075 0.003 1 829 89 89 VAL HB H 1.920 0.008 1 830 89 89 VAL HG1 H 1.043 0.000 2 831 89 89 VAL HG2 H 0.967 0.000 2 832 89 89 VAL C C 174.600 0.000 1 833 89 89 VAL CA C 61.483 0.105 1 834 89 89 VAL CB C 33.264 0.049 1 835 89 89 VAL CG1 C 21.772 0.000 2 836 89 89 VAL CG2 C 21.802 0.000 2 837 89 89 VAL N N 127.746 0.093 1 838 90 90 THR H H 9.229 0.020 1 839 90 90 THR HA H 5.081 0.001 1 840 90 90 THR HB H 3.462 0.003 1 841 90 90 THR HG2 H 0.708 0.000 1 842 90 90 THR C C 173.000 0.000 1 843 90 90 THR CA C 59.315 0.015 1 844 90 90 THR CB C 73.581 0.131 1 845 90 90 THR CG2 C 21.219 0.000 1 846 90 90 THR N N 116.067 0.015 1 847 91 91 LEU H H 8.737 0.021 1 848 91 91 LEU HA H 4.351 0.008 1 849 91 91 LEU HB2 H 1.496 0.006 2 850 91 91 LEU HB3 H 0.968 0.005 2 851 91 91 LEU HD1 H 0.367 0.000 2 852 91 91 LEU HD2 H -0.169 0.000 2 853 91 91 LEU HG H 1.014 0.000 1 854 91 91 LEU C C 176.100 0.000 1 855 91 91 LEU CA C 53.956 0.147 1 856 91 91 LEU CB C 44.842 0.089 1 857 91 91 LEU CD1 C 25.437 0.000 2 858 91 91 LEU CD2 C 21.244 0.000 2 859 91 91 LEU CG C 27.692 0.000 1 860 91 91 LEU N N 119.775 0.042 1 861 92 92 ARG H H 9.389 0.001 1 862 92 92 ARG HA H 3.855 0.000 1 863 92 92 ARG HB2 H 1.896 0.000 2 864 92 92 ARG HB3 H 1.470 0.000 2 865 92 92 ARG C C 176.000 0.000 1 866 92 92 ARG CA C 57.361 0.000 1 867 92 92 ARG CB C 28.437 0.000 1 868 92 92 ARG N N 128.722 0.067 1 869 93 93 GLY H H 8.763 0.016 1 870 93 93 GLY HA2 H 4.192 0.291 2 871 93 93 GLY HA3 H 3.488 0.362 2 872 93 93 GLY C C 173.600 0.000 1 873 93 93 GLY CA C 45.399 0.000 1 874 93 93 GLY N N 102.860 0.024 1 875 94 94 ASN H H 7.665 0.022 1 876 94 94 ASN HA H 5.293 0.329 1 877 94 94 ASN HB2 H 2.348 0.000 2 878 94 94 ASN HB3 H 1.971 0.000 2 879 94 94 ASN C C 172.300 0.000 1 880 94 94 ASN CA C 50.492 0.000 1 881 94 94 ASN CB C 40.278 0.000 1 882 94 94 ASN N N 119.977 0.023 1 883 95 95 PRO HA H 4.643 0.000 1 884 95 95 PRO HB2 H 2.348 0.025 2 885 95 95 PRO HB3 H 1.971 0.025 2 886 95 95 PRO C C 177.000 0.000 1 887 95 95 PRO CA C 63.506 0.000 1 888 95 95 PRO CB C 32.437 0.000 1 889 96 96 ILE H H 7.672 0.017 1 890 96 96 ILE HA H 4.741 0.000 1 891 96 96 ILE HB H 2.340 0.000 1 892 96 96 ILE HD1 H 0.568 0.000 1 893 96 96 ILE HG12 H 1.526 0.000 2 894 96 96 ILE HG13 H 1.165 0.000 2 895 96 96 ILE HG2 H 0.998 0.000 1 896 96 96 ILE C C 174.300 0.000 1 897 96 96 ILE CA C 60.625 0.000 1 898 96 96 ILE CB C 36.617 0.161 1 899 96 96 ILE CD1 C 14.586 0.000 1 900 96 96 ILE CG1 C 26.636 0.003 1 901 96 96 ILE CG2 C 18.011 0.000 1 902 96 96 ILE N N 113.849 0.200 1 903 97 97 LYS H H 7.684 0.029 1 904 97 97 LYS HA H 5.276 0.005 1 905 97 97 LYS HB2 H 2.659 0.025 2 906 97 97 LYS HB3 H 2.659 0.025 2 907 97 97 LYS HG2 H 1.881 0.025 2 908 97 97 LYS HG3 H 1.881 0.025 2 909 97 97 LYS C C 177.100 0.000 1 910 97 97 LYS CB C 33.176 0.000 1 911 97 97 LYS N N 119.972 0.033 1 912 98 98 ASN H H 8.902 0.000 1 913 98 98 ASN HA H 4.359 0.000 1 914 98 98 ASN HB2 H 3.096 0.000 2 915 98 98 ASN HB3 H 3.096 0.025 2 916 98 98 ASN C C 172.200 0.000 1 917 98 98 ASN CA C 54.735 0.000 1 918 98 98 ASN CB C 37.855 0.000 1 919 98 98 ASN N N 117.183 0.000 1 920 99 99 MET H H 7.519 0.023 1 921 99 99 MET HA H 4.822 0.000 1 922 99 99 MET HB2 H 2.305 0.025 2 923 99 99 MET HB3 H 2.305 0.025 2 924 99 99 MET HG2 H 2.075 0.025 2 925 99 99 MET HG3 H 2.075 0.025 2 926 99 99 MET HE H 2.100 0.000 1 927 99 99 MET CA C 52.862 0.000 1 928 99 99 MET CB C 33.530 0.000 1 929 99 99 MET CE C 17.416 0.000 1 930 99 99 MET N N 115.887 0.025 1 931 100 100 PRO HA H 4.931 0.007 1 932 100 100 PRO HB2 H 2.152 0.035 2 933 100 100 PRO HB3 H 1.999 0.011 2 934 100 100 PRO C C 175.300 0.000 1 935 100 100 PRO CA C 62.332 0.000 1 936 100 100 PRO CB C 36.146 0.008 1 937 101 101 ILE H H 9.060 0.007 1 938 101 101 ILE HA H 4.552 0.006 1 939 101 101 ILE HB H 1.726 0.004 1 940 101 101 ILE HG2 H 0.904 0.000 1 941 101 101 ILE HG12 H 1.682 0.034 2 942 101 101 ILE HG13 H 1.470 0.240 2 943 101 101 ILE HD1 H 0.928 0.000 1 944 101 101 ILE C C 173.300 0.000 1 945 101 101 ILE CA C 60.399 0.113 1 946 101 101 ILE CB C 43.209 0.120 1 947 101 101 ILE CG2 C 18.137 0.000 1 948 101 101 ILE CG1 C 29.297 0.064 1 949 101 101 ILE CD1 C 15.360 0.000 1 950 101 101 ILE N N 119.543 0.045 1 951 102 102 ASP H H 8.157 0.006 1 952 102 102 ASP HA H 5.550 0.007 1 953 102 102 ASP HB2 H 2.914 0.000 2 954 102 102 ASP HB3 H 2.424 0.000 2 955 102 102 ASP HD2 H 1.405 0.025 1 956 102 102 ASP C C 175.400 0.000 1 957 102 102 ASP CA C 54.609 0.018 1 958 102 102 ASP CB C 43.134 0.000 1 959 102 102 ASP N N 125.572 0.022 1 960 103 103 VAL H H 9.620 0.013 1 961 103 103 VAL HA H 4.120 0.012 1 962 103 103 VAL HB H 1.855 0.004 1 963 103 103 VAL HG1 H 0.845 0.000 2 964 103 103 VAL HG2 H 0.733 0.000 2 965 103 103 VAL C C 173.600 0.000 1 966 103 103 VAL CA C 61.445 0.006 1 967 103 103 VAL CB C 35.543 0.082 1 968 103 103 VAL CG1 C 22.639 0.000 2 969 103 103 VAL CG2 C 21.421 0.000 2 970 103 103 VAL N N 126.461 0.073 1 971 104 104 LYS H H 8.304 0.002 1 972 104 104 LYS HA H 4.731 0.008 1 973 104 104 LYS HB2 H 1.751 0.000 2 974 104 104 LYS HB3 H 1.851 0.025 2 975 104 104 LYS HG2 H 1.261 0.025 2 976 104 104 LYS HG3 H 1.261 0.025 2 977 104 104 LYS C C 174.800 0.000 1 978 104 104 LYS CA C 56.086 0.000 1 979 104 104 LYS CB C 33.983 0.000 1 980 104 104 LYS N N 126.761 0.024 1 981 105 105 CYS H H 9.287 0.014 1 982 105 105 CYS HA H 5.043 0.002 1 983 105 105 CYS HB2 H 3.270 0.000 2 984 105 105 CYS HB3 H 2.308 0.000 2 985 105 105 CYS C C 175.200 0.000 1 986 105 105 CYS CA C 55.178 0.000 1 987 105 105 CYS CB C 29.587 0.000 1 988 105 105 CYS N N 125.242 0.024 1 989 106 106 ILE H H 8.698 0.019 1 990 106 106 ILE HA H 4.732 0.051 1 991 106 106 ILE HB H 1.972 0.008 1 992 106 106 ILE HG2 H 0.941 0.000 1 993 106 106 ILE HG12 H 1.350 0.000 2 994 106 106 ILE HG13 H 0.849 0.000 2 995 106 106 ILE HD1 H 0.845 0.000 1 996 106 106 ILE C C 174.400 0.000 1 997 106 106 ILE CA C 59.727 0.103 1 998 106 106 ILE CB C 41.668 0.034 1 999 106 106 ILE CG2 C 18.434 0.000 1 1000 106 106 ILE CG1 C 26.364 0.004 1 1001 106 106 ILE CD1 C 14.405 0.000 1 1002 106 106 ILE N N 126.500 0.035 1 1003 107 107 GLU H H 8.407 0.012 1 1004 107 107 GLU HA H 4.177 0.001 1 1005 107 107 GLU HB2 H 1.997 0.000 2 1006 107 107 GLU HB3 H 1.997 0.025 2 1007 107 107 GLU HG2 H 1.177 0.025 2 1008 107 107 GLU HG3 H 1.177 0.025 2 1009 107 107 GLU C C 177.000 0.000 1 1010 107 107 GLU CA C 57.547 0.000 1 1011 107 107 GLU CB C 30.739 0.000 1 1012 107 107 GLU CG C 37.043 0.000 1 1013 107 107 GLU N N 121.725 0.060 1 1014 108 108 GLY H H 8.792 0.018 1 1015 108 108 GLY HA2 H 4.024 0.016 2 1016 108 108 GLY HA3 H 3.550 0.011 2 1017 108 108 GLY C C 179.400 0.000 1 1018 108 108 GLY CA C 46.332 0.059 1 1019 108 108 GLY N N 119.508 0.050 1 stop_ save_