data_6794 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; L.mexicana ICP ; _BMRB_accession_number 6794 _BMRB_flat_file_name bmr6794.str _Entry_type original _Submission_date 2005-08-29 _Accession_date 2005-08-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignments for L.mexicana ICP' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Brian O. . 2 Westrop Gareth D. . 3 Mottram Jeremy C. . 4 Coombs Graham H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 682 "13C chemical shifts" 519 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 update BMRB 'complete entry citation' 2006-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignments of leishmania mexicana ICP, a novel cysteine peptidase inhibitor.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16596344 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Brian O. . 2 Westrop Gareth D. . 3 Mottram Jeremy C. . 4 Coombs Graham H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7 _Page_last 7 _Year 2006 _Details . loop_ _Keyword chagasin 'cysteine pepidase inhibitor' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Functional conservation of a natural cystein peptidase inhibitor in protozoan and bacterial pathogens.' _Citation_status published _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 Sanderson S J . 2 Westrop Gareth D . 3 Scharfstein J . . 4 Mottram Jeremy C . 5 Coombs Graham H . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full . _Journal_volume 542 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 12 _Page_last 16 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LM_ICP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LM_ICP2 $LM_ICP6to113 LM_ICP1 $LM_ICP-2to5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 LM_ICP2 2 LM_ICP1 stop_ loop_ _Biological_function 'cysteine peptidase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LM_ICP6to113 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'LM ICP residues 6 to 113' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; SVKDNDKWVDTHVGKTTEIH LKGNPTTGYMWTRVGFVGKD VLSDEILEVVCKYTPTPSST PMVGVGGIYVVLVKPRKRGH HTLELVYTRPFEGIKPENER YTLHLNVK ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 LYS 4 ASP 5 ASN 6 ASP 7 LYS 8 TRP 9 VAL 10 ASP 11 THR 12 HIS 13 VAL 14 GLY 15 LYS 16 THR 17 THR 18 GLU 19 ILE 20 HIS 21 LEU 22 LYS 23 GLY 24 ASN 25 PRO 26 THR 27 THR 28 GLY 29 TYR 30 MET 31 TRP 32 THR 33 ARG 34 VAL 35 GLY 36 PHE 37 VAL 38 GLY 39 LYS 40 ASP 41 VAL 42 LEU 43 SER 44 ASP 45 GLU 46 ILE 47 LEU 48 GLU 49 VAL 50 VAL 51 CYS 52 LYS 53 TYR 54 THR 55 PRO 56 THR 57 PRO 58 SER 59 SER 60 THR 61 PRO 62 MET 63 VAL 64 GLY 65 VAL 66 GLY 67 GLY 68 ILE 69 TYR 70 VAL 71 VAL 72 LEU 73 VAL 74 LYS 75 PRO 76 ARG 77 LYS 78 ARG 79 GLY 80 HIS 81 HIS 82 THR 83 LEU 84 GLU 85 LEU 86 VAL 87 TYR 88 THR 89 ARG 90 PRO 91 PHE 92 GLU 93 GLY 94 ILE 95 LYS 96 PRO 97 GLU 98 ASN 99 GLU 100 ARG 101 TYR 102 THR 103 LEU 104 HIS 105 LEU 106 ASN 107 VAL 108 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2C34 "Leishmania Mexicana Icp" 100.00 116 100.00 100.00 1.14e-55 EMBL CAD68975 "inhibitor of cysteine peptidases [Leishmania mexicana]" 100.00 113 100.00 100.00 9.98e-56 EMBL CBZ27508 "inhibitor of cysteine peptidase [Leishmania mexicana MHOM/GT/2001/U1103]" 100.00 113 100.00 100.00 9.98e-56 stop_ save_ save_LM_ICP-2to5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'LM ICP residues -2 to 5' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence GSHMIAPL loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ILE 6 ALA 7 PRO 8 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LM_ICP6to113 'Leishmania mexicana' 5665 Eukaryota . . . $LM_ICP-2to5 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name _Vendor_name $LM_ICP6to113 'recombinant technology' . . . BL21 (DE3)pLysS pET . Novagen $LM_ICP-2to5 . . . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LM_ICP6to113 1.25 mM '[U-1H; U-15N; U-13C]' H2O . mM . H2O . mM . D2O 10 % . 'Sodium phosphate' 25 mM . 'Sodium chloride' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task assignment stop_ _Details 'Linux/OpenGL port 1.0.5 used' save_ save_CCPN_analysis _Saveframe_category software _Name ANALYSIS _Version 1.0 loop_ _Task assignment stop_ _Details . save_ save_CCPN_formatConverter _Saveframe_category software _Name 'CCPN formatConverter' _Version 1.0 loop_ _Task conversion stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_ava600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker/Oxford _Model Avance _Field_strength 600 _Details ava600 save_ save_ava800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_CCCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label . save_ save_HCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label . save_ save_15N_NOESY_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_NOESY_HSQC _Sample_label . save_ save_13C_NOESY_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_NOESY_HSQC _Sample_label . save_ save_15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 75 5 mM pH 4.5 0.25 pH temperature 294.8 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 water H 1 'methyl protons' ppm 4.808615 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ANSIG $CCPN_analysis $CCPN_formatConverter $AZARA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name LM_ICP1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.879 0.003 1 2 1 1 GLY HA3 H 3.879 0.003 1 3 1 1 GLY C C 177.851 0.005 1 4 1 1 GLY CA C 43.393 0.028 1 5 2 2 SER H H 8.671 0.003 1 6 2 2 SER HA H 4.463 0.004 1 7 2 2 SER HB2 H 3.829 0.003 1 8 2 2 SER HB3 H 3.829 0.003 1 9 2 2 SER C C 173.799 0.000 1 10 2 2 SER CA C 58.386 0.065 1 11 2 2 SER CB C 64.044 0.045 1 12 2 2 SER N N 115.595 0.027 1 13 3 3 HIS H H 8.676 0.016 1 14 3 3 HIS HA H 4.716 0.007 1 15 3 3 HIS HB2 H 3.269 0.004 2 16 3 3 HIS HB3 H 3.146 0.009 2 17 3 3 HIS C C 173.924 0.006 1 18 3 3 HIS CA C 55.424 0.038 1 19 3 3 HIS CB C 29.158 0.055 1 20 3 3 HIS N N 120.705 0.030 1 21 4 4 MET H H 8.452 0.003 1 22 4 4 MET HA H 4.457 0.003 1 23 4 4 MET HB2 H 2.080 0.013 2 24 4 4 MET HB3 H 2.054 0.013 2 25 4 4 MET HG2 H 2.536 0.028 2 26 4 4 MET HG3 H 2.546 0.022 2 27 4 4 MET C C 172.317 0.003 1 28 4 4 MET CA C 55.695 0.069 1 29 4 4 MET CB C 32.994 0.140 1 30 4 4 MET CG C 31.950 0.121 1 31 4 4 MET N N 122.543 0.031 1 32 5 5 ILE H H 8.278 0.000 1 33 5 5 ILE HA H 4.159 0.000 1 34 5 5 ILE HB H 1.821 0.004 1 35 5 5 ILE HG12 H 1.461 0.008 2 36 5 5 ILE HG13 H 1.161 0.006 2 37 5 5 ILE HG2 H 0.886 0.017 1 38 5 5 ILE HD1 H 0.861 0.016 1 39 5 5 ILE C C 172.615 0.021 1 40 5 5 ILE CA C 61.056 0.087 1 41 5 5 ILE CB C 38.764 0.074 1 42 5 5 ILE CG1 C 27.281 0.042 1 43 5 5 ILE CG2 C 17.420 0.022 1 44 5 5 ILE CD1 C 12.857 0.014 1 45 5 5 ILE N N 123.381 0.016 1 46 6 6 ALA H H 8.357 0.013 1 47 6 6 ALA HA H 4.602 0.000 1 48 6 6 ALA HB H 1.361 0.002 1 49 6 6 ALA C C 172.788 0.000 1 50 6 6 ALA CA C 50.293 0.029 1 51 6 6 ALA CB C 18.340 0.044 1 52 6 6 ALA N N 130.152 0.010 1 53 7 7 PRO HA H 4.406 0.013 1 54 7 7 PRO HB2 H 1.918 0.008 2 55 7 7 PRO HB3 H 2.275 0.013 2 56 7 7 PRO HG2 H 2.024 0.001 2 57 7 7 PRO HG3 H 2.025 0.001 2 58 7 7 PRO HD2 H 3.665 0.012 2 59 7 7 PRO HD3 H 3.806 0.001 2 60 7 7 PRO CA C 63.075 0.000 1 61 7 7 PRO CB C 31.994 0.059 1 62 7 7 PRO CG C 27.445 0.126 1 63 7 7 PRO CD C 50.622 0.000 1 64 8 8 LEU H H 7.854 0.006 1 65 8 8 LEU HA H 4.147 0.000 1 66 8 8 LEU CA C 56.946 0.000 1 67 8 8 LEU CB C 43.451 0.000 1 68 8 8 LEU N N 127.951 0.034 1 stop_ save_ save_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ANSIG $CCPN_analysis $CCPN_formatConverter $AZARA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name LM_ICP2 _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 9 1 SER HA H 4.245 0.005 1 2 9 1 SER HB2 H 4.021 0.001 1 3 9 1 SER HB3 H 4.021 0.001 1 4 9 1 SER C C 176.760 0.000 1 5 9 1 SER CA C 57.429 0.048 1 6 9 1 SER CB C 63.432 0.122 1 7 10 2 VAL H H 8.658 0.002 1 8 10 2 VAL HA H 4.209 0.003 1 9 10 2 VAL HB H 2.153 0.003 1 10 10 2 VAL HG1 H 0.992 0.004 2 11 10 2 VAL HG2 H 0.992 0.003 2 12 10 2 VAL C C 171.927 0.003 1 13 10 2 VAL CA C 62.981 0.047 1 14 10 2 VAL CB C 32.703 0.065 1 15 10 2 VAL CG1 C 21.255 0.017 2 16 10 2 VAL CG2 C 20.532 0.050 2 17 10 2 VAL N N 120.622 0.009 1 18 11 3 LYS H H 8.463 0.000 1 19 11 3 LYS HA H 4.386 0.000 1 20 11 3 LYS HB2 H 1.789 0.002 2 21 11 3 LYS HB3 H 1.891 0.004 2 22 11 3 LYS HG2 H 1.462 0.000 1 23 11 3 LYS HG3 H 1.462 0.000 1 24 11 3 LYS HD2 H 1.700 0.000 1 25 11 3 LYS HD3 H 1.700 0.000 1 26 11 3 LYS HE2 H 3.018 0.003 1 27 11 3 LYS HE3 H 3.018 0.003 1 28 11 3 LYS C C 171.845 0.019 1 29 11 3 LYS CA C 56.468 0.034 1 30 11 3 LYS CB C 33.191 0.051 1 31 11 3 LYS CG C 24.820 0.044 1 32 11 3 LYS CD C 29.129 0.014 1 33 11 3 LYS CE C 42.183 0.014 1 34 11 3 LYS N N 124.190 0.044 1 35 12 4 ASP H H 8.284 0.000 1 36 12 4 ASP HA H 4.706 0.000 1 37 12 4 ASP HB2 H 2.784 0.008 2 38 12 4 ASP HB3 H 2.677 0.001 2 39 12 4 ASP C C 172.224 0.022 1 40 12 4 ASP CA C 54.713 0.059 1 41 12 4 ASP CB C 41.179 0.097 1 42 12 4 ASP N N 121.127 0.020 1 43 13 5 ASN H H 8.223 0.003 1 44 13 5 ASN HA H 4.756 0.000 1 45 13 5 ASN HB2 H 2.997 0.007 2 46 13 5 ASN HB3 H 2.848 0.009 2 47 13 5 ASN HD21 H 7.676 0.001 2 48 13 5 ASN HD22 H 6.944 0.001 2 49 13 5 ASN C C 173.980 0.020 1 50 13 5 ASN CA C 52.979 0.067 1 51 13 5 ASN CB C 39.263 0.117 1 52 13 5 ASN N N 118.080 0.019 1 53 13 5 ASN ND2 N 112.561 0.029 1 54 14 6 ASP H H 7.947 0.000 1 55 14 6 ASP HA H 4.932 0.000 1 56 14 6 ASP HB2 H 2.487 0.007 2 57 14 6 ASP HB3 H 2.472 0.019 2 58 14 6 ASP C C 173.442 0.006 1 59 14 6 ASP CA C 54.001 0.058 1 60 14 6 ASP CB C 43.061 0.110 1 61 14 6 ASP N N 120.844 0.028 1 62 15 7 LYS H H 8.143 0.000 1 63 15 7 LYS HA H 4.678 0.000 1 64 15 7 LYS HB2 H 1.735 0.014 2 65 15 7 LYS HB3 H 1.724 0.011 2 66 15 7 LYS HG2 H 1.230 0.005 2 67 15 7 LYS HG3 H 1.448 0.003 2 68 15 7 LYS HD2 H 1.701 0.000 1 69 15 7 LYS HD3 H 1.701 0.000 1 70 15 7 LYS HE2 H 2.954 0.009 1 71 15 7 LYS HE3 H 2.954 0.009 1 72 15 7 LYS C C 173.526 0.003 1 73 15 7 LYS CA C 55.314 0.071 1 74 15 7 LYS CB C 35.290 0.064 1 75 15 7 LYS CG C 24.890 0.081 1 76 15 7 LYS CD C 28.718 0.087 1 77 15 7 LYS CE C 42.276 0.000 1 78 15 7 LYS N N 121.902 0.046 1 79 16 8 TRP H H 8.933 0.008 1 80 16 8 TRP HA H 5.147 0.004 1 81 16 8 TRP HB2 H 3.173 0.006 2 82 16 8 TRP HB3 H 3.051 0.004 2 83 16 8 TRP HD1 H 7.162 0.000 1 84 16 8 TRP HE1 H 9.949 0.011 1 85 16 8 TRP HE3 H 7.484 0.000 1 86 16 8 TRP HZ2 H 7.003 0.000 1 87 16 8 TRP HZ3 H 6.865 0.000 1 88 16 8 TRP HH2 H 6.862 0.000 1 89 16 8 TRP C C 172.016 0.011 1 90 16 8 TRP CA C 57.241 0.029 1 91 16 8 TRP CB C 30.428 0.064 1 92 16 8 TRP CD1 C 127.289 0.000 1 93 16 8 TRP CE3 C 121.005 0.000 1 94 16 8 TRP CZ2 C 113.735 0.000 1 95 16 8 TRP CZ3 C 121.661 0.000 1 96 16 8 TRP CH2 C 124.156 0.000 1 97 16 8 TRP N N 126.664 0.038 1 98 16 8 TRP NE1 N 130.148 0.032 1 99 17 9 VAL H H 8.824 0.000 1 100 17 9 VAL HA H 4.560 0.000 1 101 17 9 VAL HB H 2.023 0.004 1 102 17 9 VAL HG1 H 0.891 0.008 2 103 17 9 VAL HG2 H 0.898 0.003 2 104 17 9 VAL C C 173.994 0.003 1 105 17 9 VAL CA C 60.682 0.074 1 106 17 9 VAL CB C 35.762 0.067 1 107 17 9 VAL CG1 C 21.138 0.109 2 108 17 9 VAL CG2 C 21.100 0.104 2 109 17 9 VAL N N 120.717 0.047 1 110 18 10 ASP H H 8.751 0.011 1 111 18 10 ASP HA H 5.408 0.000 1 112 18 10 ASP HB2 H 2.662 0.004 1 113 18 10 ASP HB3 H 2.662 0.004 1 114 18 10 ASP C C 172.486 0.000 1 115 18 10 ASP CA C 53.873 0.041 1 116 18 10 ASP CB C 41.479 0.047 1 117 18 10 ASP N N 127.603 0.050 1 118 19 11 THR H H 8.869 0.000 1 119 19 11 THR HA H 4.724 0.000 1 120 19 11 THR HB H 3.909 0.004 1 121 19 11 THR HG2 H 1.096 0.003 1 122 19 11 THR C C 175.701 0.021 1 123 19 11 THR CA C 58.805 0.066 1 124 19 11 THR CB C 69.177 0.038 1 125 19 11 THR CG2 C 20.473 0.021 1 126 19 11 THR N N 118.561 0.070 1 127 20 12 HIS H H 8.821 0.000 1 128 20 12 HIS HA H 5.522 0.000 1 129 20 12 HIS HB2 H 3.355 0.002 2 130 20 12 HIS HB3 H 2.765 0.005 2 131 20 12 HIS HD2 H 7.234 0.000 1 132 20 12 HIS C C 174.185 0.011 1 133 20 12 HIS CA C 54.137 0.028 1 134 20 12 HIS CB C 33.271 0.067 1 135 20 12 HIS N N 118.527 0.011 1 136 21 13 VAL H H 8.698 0.008 1 137 21 13 VAL HA H 3.261 0.006 1 138 21 13 VAL HB H 1.909 0.001 1 139 21 13 VAL HG1 H 0.823 0.006 2 140 21 13 VAL HG2 H 0.808 0.010 2 141 21 13 VAL C C 170.225 0.016 1 142 21 13 VAL CA C 65.499 0.078 1 143 21 13 VAL CB C 31.529 0.062 1 144 21 13 VAL CG1 C 23.383 0.022 2 145 21 13 VAL CG2 C 21.252 0.018 2 146 21 13 VAL N N 121.266 0.025 1 147 22 14 GLY H H 8.379 0.000 1 148 22 14 GLY HA2 H 4.296 0.000 2 149 22 14 GLY HA3 H 3.588 0.000 2 150 22 14 GLY C C 174.961 0.010 1 151 22 14 GLY CA C 45.548 0.051 1 152 22 14 GLY N N 112.492 0.011 1 153 23 15 LYS H H 7.621 0.000 1 154 23 15 LYS HA H 4.540 0.000 1 155 23 15 LYS HB2 H 1.662 0.000 2 156 23 15 LYS HB3 H 1.908 0.005 2 157 23 15 LYS HG2 H 1.459 0.009 2 158 23 15 LYS HG3 H 1.302 0.004 2 159 23 15 LYS HD2 H 1.708 0.010 1 160 23 15 LYS HD3 H 1.708 0.010 1 161 23 15 LYS HE2 H 3.005 0.000 1 162 23 15 LYS HE3 H 3.005 0.000 1 163 23 15 LYS C C 171.631 0.017 1 164 23 15 LYS CA C 54.666 0.063 1 165 23 15 LYS CB C 32.814 0.048 1 166 23 15 LYS CG C 25.175 0.057 1 167 23 15 LYS CD C 28.638 0.000 1 168 23 15 LYS CE C 42.278 0.000 1 169 23 15 LYS N N 121.441 0.046 1 170 24 16 THR H H 8.791 0.000 1 171 24 16 THR HA H 4.788 0.000 1 172 24 16 THR HB H 3.979 0.006 1 173 24 16 THR HG2 H 1.051 0.001 1 174 24 16 THR C C 172.507 0.011 1 175 24 16 THR CA C 63.604 0.061 1 176 24 16 THR CB C 69.780 0.032 1 177 24 16 THR CG2 C 22.892 0.028 1 178 24 16 THR N N 122.250 0.047 1 179 25 17 THR H H 9.514 0.005 1 180 25 17 THR HA H 4.369 0.006 1 181 25 17 THR HB H 3.692 0.003 1 182 25 17 THR HG2 H 1.087 0.007 1 183 25 17 THR C C 176.593 0.012 1 184 25 17 THR CA C 63.384 0.065 1 185 25 17 THR CB C 70.767 0.050 1 186 25 17 THR CG2 C 21.495 0.078 1 187 25 17 THR N N 127.867 0.040 1 188 26 18 GLU H H 8.733 0.000 1 189 26 18 GLU HA H 5.288 0.000 1 190 26 18 GLU HB2 H 1.796 0.000 2 191 26 18 GLU HB3 H 1.784 0.012 2 192 26 18 GLU HG2 H 1.787 0.010 2 193 26 18 GLU HG3 H 2.060 0.002 2 194 26 18 GLU C C 172.971 0.003 1 195 26 18 GLU CA C 54.343 0.045 1 196 26 18 GLU CB C 31.745 0.056 1 197 26 18 GLU CG C 36.001 0.020 1 198 26 18 GLU N N 129.308 0.023 1 199 27 19 ILE H H 9.286 0.000 1 200 27 19 ILE HA H 4.185 0.000 1 201 27 19 ILE HB H 1.369 0.005 1 202 27 19 ILE HG12 H 1.139 0.002 2 203 27 19 ILE HG13 H 0.914 0.005 2 204 27 19 ILE HG2 H 0.330 0.008 1 205 27 19 ILE HD1 H 0.520 0.005 1 206 27 19 ILE C C 173.492 0.009 1 207 27 19 ILE CA C 59.531 0.025 1 208 27 19 ILE CB C 41.590 0.062 1 209 27 19 ILE CG1 C 26.668 0.085 1 210 27 19 ILE CG2 C 17.536 0.042 1 211 27 19 ILE CD1 C 14.234 0.022 1 212 27 19 ILE N N 126.783 0.048 1 213 28 20 HIS H H 8.735 0.000 1 214 28 20 HIS HA H 5.563 0.000 1 215 28 20 HIS HB2 H 3.153 0.007 2 216 28 20 HIS HB3 H 2.756 0.005 2 217 28 20 HIS HD2 H 6.899 0.000 1 218 28 20 HIS C C 174.682 0.007 1 219 28 20 HIS CA C 52.257 0.015 1 220 28 20 HIS CB C 30.523 0.051 1 221 28 20 HIS CD2 C 117.061 0.003 1 222 28 20 HIS N N 124.595 0.020 1 223 29 21 LEU H H 8.930 0.000 1 224 29 21 LEU HA H 4.481 0.000 1 225 29 21 LEU HB2 H 0.486 0.006 2 226 29 21 LEU HB3 H 0.354 0.001 2 227 29 21 LEU HG H 0.435 0.003 1 228 29 21 LEU HD1 H -1.035 0.004 1 229 29 21 LEU HD2 H -0.350 0.004 1 230 29 21 LEU C C 172.353 0.014 1 231 29 21 LEU CA C 52.833 0.031 1 232 29 21 LEU CB C 43.950 0.068 1 233 29 21 LEU CG C 25.568 0.091 1 234 29 21 LEU CD1 C 22.014 0.015 2 235 29 21 LEU CD2 C 23.922 0.043 2 236 29 21 LEU N N 124.797 0.016 1 237 30 22 LYS H H 8.710 0.004 1 238 30 22 LYS HA H 4.817 0.000 1 239 30 22 LYS HB2 H 1.901 0.003 2 240 30 22 LYS HB3 H 1.834 0.001 2 241 30 22 LYS HG2 H 1.573 0.001 2 242 30 22 LYS HG3 H 1.456 0.003 2 243 30 22 LYS HD2 H 1.726 0.000 1 244 30 22 LYS HD3 H 1.726 0.000 1 245 30 22 LYS HE2 H 3.016 0.006 1 246 30 22 LYS HE3 H 3.016 0.006 1 247 30 22 LYS C C 170.919 0.010 1 248 30 22 LYS CA C 56.645 0.060 1 249 30 22 LYS CB C 33.720 0.055 1 250 30 22 LYS CG C 25.185 0.073 1 251 30 22 LYS CD C 28.947 0.000 1 252 30 22 LYS CE C 42.113 0.000 1 253 30 22 LYS N N 122.018 0.036 1 254 31 23 GLY H H 8.363 0.002 1 255 31 23 GLY HA2 H 4.276 0.024 2 256 31 23 GLY HA3 H 4.198 0.017 2 257 31 23 GLY C C 176.842 0.024 1 258 31 23 GLY CA C 46.147 0.047 1 259 31 23 GLY N N 107.968 0.024 1 260 32 24 ASN H H 8.274 0.004 1 261 32 24 ASN HA H 5.258 0.004 1 262 32 24 ASN HB3 H 2.980 0.005 1 263 32 24 ASN HD21 H 7.090 0.002 2 264 32 24 ASN HD22 H 7.811 0.001 2 265 32 24 ASN C C 173.179 0.000 1 266 32 24 ASN CA C 50.463 0.032 1 267 32 24 ASN CB C 39.760 0.000 1 268 32 24 ASN N N 114.105 0.025 1 269 32 24 ASN ND2 N 112.549 0.021 1 270 33 25 PRO HA H 4.935 0.005 1 271 33 25 PRO HB2 H 1.938 0.004 2 272 33 25 PRO HB3 H 2.278 0.005 2 273 33 25 PRO HG2 H 1.301 0.005 2 274 33 25 PRO HG3 H 1.489 0.006 2 275 33 25 PRO HD2 H 3.169 0.003 2 276 33 25 PRO HD3 H 3.602 0.004 2 277 33 25 PRO C C 168.427 0.000 1 278 33 25 PRO CA C 64.456 0.049 1 279 33 25 PRO CB C 31.878 0.081 1 280 33 25 PRO CG C 26.470 0.028 1 281 33 25 PRO CD C 51.182 0.006 1 282 34 26 THR H H 8.005 0.000 1 283 34 26 THR HA H 4.185 0.000 1 284 34 26 THR HB H 4.280 0.007 1 285 34 26 THR HG2 H 1.322 0.004 1 286 34 26 THR C C 172.041 0.001 1 287 34 26 THR CA C 65.062 0.062 1 288 34 26 THR CB C 68.685 0.039 1 289 34 26 THR CG2 C 21.785 0.038 1 290 34 26 THR N N 114.017 0.020 1 291 35 27 THR H H 7.782 0.000 1 292 35 27 THR HA H 4.366 0.000 1 293 35 27 THR HB H 4.627 0.002 1 294 35 27 THR HG2 H 1.402 0.006 1 295 35 27 THR C C 172.308 0.014 1 296 35 27 THR CA C 62.855 0.069 1 297 35 27 THR CB C 70.985 0.102 1 298 35 27 THR CG2 C 21.298 0.003 1 299 35 27 THR N N 109.913 0.026 1 300 36 28 GLY H H 7.881 0.000 1 301 36 28 GLY HA2 H 4.199 0.000 2 302 36 28 GLY HA3 H 3.631 0.000 2 303 36 28 GLY C C 174.804 0.008 1 304 36 28 GLY CA C 45.167 0.025 1 305 36 28 GLY N N 109.461 0.035 1 306 37 29 TYR H H 7.297 0.000 1 307 37 29 TYR HA H 3.997 0.000 1 308 37 29 TYR HB2 H 2.074 0.010 2 309 37 29 TYR HB3 H 0.597 0.007 2 310 37 29 TYR HD1 H 6.341 0.000 1 311 37 29 TYR HD2 H 6.341 0.000 1 312 37 29 TYR HE1 H 6.604 0.000 1 313 37 29 TYR HE2 H 6.604 0.000 1 314 37 29 TYR C C 173.142 0.012 1 315 37 29 TYR CA C 57.710 0.074 1 316 37 29 TYR CB C 38.864 0.087 1 317 37 29 TYR CD1 C 132.949 0.000 1 318 37 29 TYR CD2 C 132.949 0.000 1 319 37 29 TYR CE1 C 117.663 0.000 1 320 37 29 TYR CE2 C 117.663 0.000 1 321 37 29 TYR N N 119.181 0.034 1 322 38 30 MET H H 8.300 0.005 1 323 38 30 MET HA H 4.548 0.000 1 324 38 30 MET HB2 H 2.160 0.001 2 325 38 30 MET HB3 H 1.887 0.003 2 326 38 30 MET HG2 H 2.161 0.005 2 327 38 30 MET HG3 H 2.412 0.004 2 328 38 30 MET C C 173.280 0.003 1 329 38 30 MET CA C 54.486 0.042 1 330 38 30 MET CB C 35.883 0.032 1 331 38 30 MET CG C 29.881 0.033 1 332 38 30 MET N N 114.088 0.027 1 333 39 31 TRP H H 5.837 0.000 1 334 39 31 TRP HA H 5.164 0.000 1 335 39 31 TRP HB2 H 2.590 0.005 2 336 39 31 TRP HB3 H 1.987 0.020 2 337 39 31 TRP HD1 H 6.004 0.003 1 338 39 31 TRP HE1 H 9.226 0.000 1 339 39 31 TRP HE3 H 7.183 0.000 1 340 39 31 TRP HZ2 H 7.093 0.000 1 341 39 31 TRP HZ3 H 6.569 0.000 1 342 39 31 TRP HH2 H 6.757 0.000 1 343 39 31 TRP C C 173.033 0.024 1 344 39 31 TRP CA C 57.610 0.059 1 345 39 31 TRP CB C 30.220 0.042 1 346 39 31 TRP CD1 C 125.520 0.000 1 347 39 31 TRP CE3 C 120.286 0.000 1 348 39 31 TRP CZ2 C 114.809 0.000 1 349 39 31 TRP CZ3 C 121.572 0.000 1 350 39 31 TRP CH2 C 124.143 0.000 1 351 39 31 TRP N N 120.245 0.012 1 352 39 31 TRP NE1 N 129.175 0.000 1 353 40 32 THR H H 9.100 0.000 1 354 40 32 THR HA H 4.571 0.000 1 355 40 32 THR HB H 4.077 0.003 1 356 40 32 THR HG2 H 1.021 0.001 1 357 40 32 THR C C 176.183 0.004 1 358 40 32 THR CA C 59.539 0.031 1 359 40 32 THR CB C 68.704 0.076 1 360 40 32 THR CG2 C 20.405 0.063 1 361 40 32 THR N N 116.392 0.030 1 362 41 33 ARG H H 8.016 0.000 1 363 41 33 ARG HA H 5.155 0.000 1 364 41 33 ARG HB2 H 1.210 0.005 2 365 41 33 ARG HB3 H 1.648 0.009 2 366 41 33 ARG HG2 H 1.987 0.011 2 367 41 33 ARG HG3 H 1.754 0.002 2 368 41 33 ARG HD2 H 2.351 0.010 2 369 41 33 ARG HD3 H 2.417 0.000 2 370 41 33 ARG HE H 7.441 0.000 1 371 41 33 ARG C C 172.534 0.002 1 372 41 33 ARG CA C 54.528 0.039 1 373 41 33 ARG CB C 34.675 0.028 1 374 41 33 ARG CG C 26.021 0.072 1 375 41 33 ARG CD C 44.860 0.014 1 376 41 33 ARG N N 123.510 0.045 1 377 41 33 ARG NE N 83.819 0.000 1 378 42 34 VAL H H 8.659 0.002 1 379 42 34 VAL HA H 3.469 0.002 1 380 42 34 VAL HB H 2.028 0.006 1 381 42 34 VAL HG1 H 0.910 0.015 2 382 42 34 VAL HG2 H 0.952 0.008 2 383 42 34 VAL C C 171.020 0.018 1 384 42 34 VAL CA C 66.671 0.023 1 385 42 34 VAL CB C 31.787 0.051 1 386 42 34 VAL CG1 C 22.937 0.115 2 387 42 34 VAL CG2 C 20.769 0.025 2 388 42 34 VAL N N 128.229 0.040 1 389 43 35 GLY H H 8.403 0.007 1 390 43 35 GLY HA2 H 4.407 0.005 2 391 43 35 GLY HA3 H 3.643 0.006 2 392 43 35 GLY C C 172.599 0.001 1 393 43 35 GLY CA C 45.192 0.023 1 394 43 35 GLY N N 115.887 0.038 1 395 44 36 PHE H H 8.626 0.010 1 396 44 36 PHE HA H 4.500 0.000 1 397 44 36 PHE HB2 H 3.482 0.007 2 398 44 36 PHE HB3 H 2.973 0.003 2 399 44 36 PHE HD1 H 7.264 0.014 1 400 44 36 PHE HD2 H 7.264 0.014 1 401 44 36 PHE HE1 H 7.184 0.000 1 402 44 36 PHE HE2 H 7.184 0.000 1 403 44 36 PHE C C 173.007 0.000 1 404 44 36 PHE CA C 57.077 0.074 1 405 44 36 PHE CB C 39.948 0.090 1 406 44 36 PHE CD1 C 132.052 0.000 1 407 44 36 PHE CD2 C 132.052 0.000 1 408 44 36 PHE N N 120.078 0.033 1 409 45 37 VAL H H 7.787 0.000 1 410 45 37 VAL HA H 3.722 0.000 1 411 45 37 VAL HB H 2.040 0.009 1 412 45 37 VAL HG1 H 0.860 0.004 1 413 45 37 VAL HG2 H 1.019 0.003 1 414 45 37 VAL C C 169.835 0.006 1 415 45 37 VAL CA C 65.135 0.019 1 416 45 37 VAL CB C 31.061 0.041 1 417 45 37 VAL CG1 C 21.498 0.010 2 418 45 37 VAL CG2 C 22.204 0.083 2 419 45 37 VAL N N 120.557 0.033 1 420 46 38 GLY H H 8.869 0.000 1 421 46 38 GLY HA2 H 4.200 0.000 2 422 46 38 GLY HA3 H 3.694 0.000 2 423 46 38 GLY C C 173.904 0.002 1 424 46 38 GLY CA C 45.283 0.063 1 425 46 38 GLY N N 115.898 0.032 1 426 47 39 LYS H H 8.084 0.000 1 427 47 39 LYS HA H 4.603 0.000 1 428 47 39 LYS HB2 H 2.189 0.006 2 429 47 39 LYS HB3 H 2.100 0.004 2 430 47 39 LYS HG2 H 1.325 0.003 2 431 47 39 LYS HG3 H 1.453 0.008 2 432 47 39 LYS HD2 H 1.780 0.002 2 433 47 39 LYS HD3 H 1.666 0.006 2 434 47 39 LYS HE2 H 3.006 0.003 2 435 47 39 LYS HE3 H 3.005 0.003 2 436 47 39 LYS C C 171.835 0.013 1 437 47 39 LYS CA C 55.161 0.034 1 438 47 39 LYS CB C 33.702 0.082 1 439 47 39 LYS CG C 25.239 0.068 1 440 47 39 LYS CD C 28.896 0.061 1 441 47 39 LYS CE C 42.292 0.025 1 442 47 39 LYS N N 119.658 0.026 1 443 48 40 ASP H H 8.520 0.000 1 444 48 40 ASP HA H 4.640 0.000 1 445 48 40 ASP HB2 H 2.796 0.005 2 446 48 40 ASP HB3 H 2.734 0.006 2 447 48 40 ASP C C 171.856 0.010 1 448 48 40 ASP CA C 55.523 0.045 1 449 48 40 ASP CB C 41.447 0.056 1 450 48 40 ASP N N 118.924 0.020 1 451 49 41 VAL H H 7.626 0.000 1 452 49 41 VAL HA H 4.304 0.000 1 453 49 41 VAL HB H 2.182 0.004 1 454 49 41 VAL HG1 H 1.054 0.003 1 455 49 41 VAL HG2 H 1.145 0.001 1 456 49 41 VAL C C 172.147 0.002 1 457 49 41 VAL CA C 62.082 0.065 1 458 49 41 VAL CB C 33.360 0.094 1 459 49 41 VAL CG1 C 21.543 0.005 2 460 49 41 VAL CG2 C 20.953 0.017 2 461 49 41 VAL N N 119.154 0.027 1 462 50 42 LEU H H 8.839 0.006 1 463 50 42 LEU HA H 4.253 0.004 1 464 50 42 LEU HB2 H 1.564 0.002 2 465 50 42 LEU HB3 H 1.076 0.005 2 466 50 42 LEU HG H 1.663 0.003 1 467 50 42 LEU HD1 H 0.871 0.001 1 468 50 42 LEU HD2 H 0.882 0.000 1 469 50 42 LEU C C 173.132 0.017 1 470 50 42 LEU CA C 54.093 0.035 1 471 50 42 LEU CB C 42.130 0.069 1 472 50 42 LEU CG C 27.269 0.026 1 473 50 42 LEU CD1 C 25.947 0.053 2 474 50 42 LEU CD2 C 24.033 0.102 2 475 50 42 LEU N N 124.963 0.024 1 476 51 43 SER H H 6.736 0.000 1 477 51 43 SER HA H 4.580 0.000 1 478 51 43 SER HB2 H 4.065 0.000 2 479 51 43 SER HB3 H 3.644 0.003 2 480 51 43 SER C C 176.051 0.001 1 481 51 43 SER CA C 58.392 0.076 1 482 51 43 SER CB C 64.594 0.018 1 483 51 43 SER N N 114.103 0.034 1 484 52 44 ASP H H 8.908 0.000 1 485 52 44 ASP HA H 4.724 0.000 1 486 52 44 ASP HB2 H 3.307 0.001 2 487 52 44 ASP HB3 H 2.870 0.006 2 488 52 44 ASP C C 172.640 0.006 1 489 52 44 ASP CA C 52.813 0.030 1 490 52 44 ASP CB C 42.630 0.056 1 491 52 44 ASP N N 123.466 0.055 1 492 53 45 GLU H H 8.598 0.000 1 493 53 45 GLU HA H 4.019 0.000 1 494 53 45 GLU HB2 H 2.019 0.003 1 495 53 45 GLU HB3 H 2.019 0.003 1 496 53 45 GLU HG2 H 2.285 0.003 1 497 53 45 GLU HG3 H 2.285 0.003 1 498 53 45 GLU C C 172.141 0.007 1 499 53 45 GLU CA C 58.607 0.057 1 500 53 45 GLU CB C 29.234 0.096 1 501 53 45 GLU CG C 36.272 0.034 1 502 53 45 GLU N N 115.570 0.021 1 503 54 46 ILE H H 7.595 0.000 1 504 54 46 ILE HA H 3.813 0.000 1 505 54 46 ILE HB H 1.762 0.002 1 506 54 46 ILE HG12 H 1.061 0.005 2 507 54 46 ILE HG13 H 1.480 0.003 2 508 54 46 ILE HG2 H 0.295 0.004 1 509 54 46 ILE HD1 H 0.750 0.004 1 510 54 46 ILE C C 172.171 0.010 1 511 54 46 ILE CA C 62.768 0.020 1 512 54 46 ILE CB C 38.098 0.035 1 513 54 46 ILE CG1 C 27.842 0.042 1 514 54 46 ILE CG2 C 17.506 0.015 1 515 54 46 ILE CD1 C 11.837 0.001 1 516 54 46 ILE N N 115.364 0.028 1 517 55 47 LEU H H 8.293 0.005 1 518 55 47 LEU HA H 4.636 0.004 1 519 55 47 LEU HB2 H 1.593 0.009 2 520 55 47 LEU HB3 H 0.877 0.009 2 521 55 47 LEU HG H 1.486 0.006 1 522 55 47 LEU HD1 H 0.694 0.005 1 523 55 47 LEU HD2 H 0.676 0.005 1 524 55 47 LEU C C 173.427 0.003 1 525 55 47 LEU CA C 53.868 0.050 1 526 55 47 LEU CB C 46.088 0.072 1 527 55 47 LEU CG C 26.035 0.000 1 528 55 47 LEU CD1 C 24.120 0.016 2 529 55 47 LEU CD2 C 27.267 0.034 2 530 55 47 LEU N N 118.938 0.016 1 531 56 48 GLU H H 8.433 0.005 1 532 56 48 GLU HA H 4.552 0.004 1 533 56 48 GLU HB2 H 1.923 0.002 2 534 56 48 GLU HB3 H 2.173 0.003 2 535 56 48 GLU HG2 H 2.216 0.004 2 536 56 48 GLU HG3 H 1.969 0.001 2 537 56 48 GLU C C 172.199 0.011 1 538 56 48 GLU CA C 55.413 0.079 1 539 56 48 GLU CB C 30.302 0.045 1 540 56 48 GLU CG C 36.546 0.010 1 541 56 48 GLU N N 124.444 0.009 1 542 57 49 VAL H H 8.457 0.000 1 543 57 49 VAL HA H 4.841 0.000 1 544 57 49 VAL HB H 1.565 0.006 1 545 57 49 VAL HG1 H 0.534 0.002 1 546 57 49 VAL HG2 H 0.620 0.003 1 547 57 49 VAL C C 174.548 0.011 1 548 57 49 VAL CA C 61.142 0.038 1 549 57 49 VAL CB C 34.936 0.084 1 550 57 49 VAL CG1 C 21.354 0.068 2 551 57 49 VAL CG2 C 23.187 0.047 2 552 57 49 VAL N N 127.203 0.013 1 553 58 50 VAL H H 8.606 0.000 1 554 58 50 VAL HA H 4.267 0.000 1 555 58 50 VAL HB H 1.913 0.004 1 556 58 50 VAL HG1 H 0.937 0.003 1 557 58 50 VAL HG2 H 0.937 0.003 1 558 58 50 VAL C C 173.935 0.020 1 559 58 50 VAL CA C 61.139 0.037 1 560 58 50 VAL CB C 35.579 0.062 1 561 58 50 VAL CG1 C 20.981 0.022 2 562 58 50 VAL CG2 C 20.978 0.020 2 563 58 50 VAL N N 125.867 0.022 1 564 59 51 CYS H H 9.139 0.008 1 565 59 51 CYS HA H 5.358 0.000 1 566 59 51 CYS HB2 H 2.988 0.004 2 567 59 51 CYS HB3 H 2.386 0.007 2 568 59 51 CYS C C 174.768 0.007 1 569 59 51 CYS CA C 56.938 0.036 1 570 59 51 CYS CB C 28.388 0.057 1 571 59 51 CYS N N 126.918 0.043 1 572 60 52 LYS H H 9.036 0.005 1 573 60 52 LYS HA H 4.877 0.000 1 574 60 52 LYS HB2 H 1.697 0.003 2 575 60 52 LYS HB3 H 1.789 0.006 2 576 60 52 LYS HG2 H 1.345 0.002 1 577 60 52 LYS HG3 H 1.345 0.002 1 578 60 52 LYS HD2 H 1.634 0.002 1 579 60 52 LYS HD3 H 1.634 0.002 1 580 60 52 LYS HE2 H 2.879 0.003 1 581 60 52 LYS HE3 H 2.879 0.003 1 582 60 52 LYS C C 173.263 0.010 1 583 60 52 LYS CA C 54.993 0.077 1 584 60 52 LYS CB C 36.086 0.061 1 585 60 52 LYS CG C 24.435 0.009 1 586 60 52 LYS CD C 29.273 0.070 1 587 60 52 LYS CE C 42.126 0.000 1 588 60 52 LYS N N 127.870 0.038 1 589 61 53 TYR H H 9.078 0.005 1 590 61 53 TYR HA H 4.384 0.000 1 591 61 53 TYR HB2 H 2.605 0.007 2 592 61 53 TYR HB3 H 2.441 0.009 2 593 61 53 TYR HD1 H 6.162 0.000 1 594 61 53 TYR HD2 H 6.162 0.000 1 595 61 53 TYR HE1 H 6.472 0.000 1 596 61 53 TYR HE2 H 6.472 0.000 1 597 61 53 TYR C C 172.983 0.037 1 598 61 53 TYR CA C 58.013 0.029 1 599 61 53 TYR CB C 38.986 0.079 1 600 61 53 TYR CD1 C 133.069 0.000 1 601 61 53 TYR CD2 C 133.069 0.000 1 602 61 53 TYR CE1 C 117.416 0.000 1 603 61 53 TYR CE2 C 117.416 0.000 1 604 61 53 TYR N N 127.341 0.033 1 605 62 54 THR H H 8.452 0.000 1 606 62 54 THR HA H 4.457 0.000 1 607 62 54 THR HB H 3.749 0.003 1 608 62 54 THR HG2 H 0.987 0.000 1 609 62 54 THR C C 177.013 0.000 1 610 62 54 THR CA C 58.084 0.038 1 611 62 54 THR CB C 70.912 0.043 1 612 62 54 THR N N 125.271 0.030 1 613 63 55 PRO HA H 4.331 0.004 1 614 63 55 PRO HB2 H 1.861 0.007 2 615 63 55 PRO HB3 H 2.320 0.003 2 616 63 55 PRO HG2 H 1.999 0.003 1 617 63 55 PRO HG3 H 1.999 0.003 1 618 63 55 PRO HD2 H 3.656 0.003 2 619 63 55 PRO HD3 H 3.412 0.002 2 620 63 55 PRO C C 171.579 0.001 1 621 63 55 PRO CA C 62.397 0.065 1 622 63 55 PRO CB C 32.318 0.043 1 623 63 55 PRO CG C 26.974 0.052 1 624 63 55 PRO CD C 51.221 0.054 1 625 64 56 THR H H 8.587 0.000 1 626 64 56 THR HA H 4.451 0.000 1 627 64 56 THR HB H 4.008 0.008 1 628 64 56 THR HG2 H 1.177 0.002 1 629 64 56 THR C C 175.143 0.000 1 630 64 56 THR CA C 60.085 0.039 1 631 64 56 THR CB C 69.811 0.013 1 632 64 56 THR CG2 C 21.582 0.048 1 633 64 56 THR N N 119.207 0.022 1 634 65 57 PRO HA H 4.418 0.004 1 635 65 57 PRO HB2 H 2.265 0.002 2 636 65 57 PRO HB3 H 1.925 0.005 2 637 65 57 PRO HG2 H 1.936 0.008 2 638 65 57 PRO HG3 H 2.030 0.003 2 639 65 57 PRO HD2 H 3.659 0.007 2 640 65 57 PRO HD3 H 3.829 0.001 2 641 65 57 PRO C C 171.340 0.000 1 642 65 57 PRO CA C 63.298 0.033 1 643 65 57 PRO CB C 32.003 0.016 1 644 65 57 PRO CG C 27.407 0.062 1 645 65 57 PRO CD C 51.184 0.046 1 646 66 58 SER H H 8.382 0.005 1 647 66 58 SER HA H 4.509 0.000 1 648 66 58 SER HB2 H 3.821 0.002 2 649 66 58 SER HB3 H 3.931 0.001 2 650 66 58 SER C C 173.377 0.015 1 651 66 58 SER CA C 58.087 0.048 1 652 66 58 SER CB C 64.344 0.038 1 653 66 58 SER N N 116.245 0.024 1 654 67 59 SER H H 8.513 0.000 1 655 67 59 SER HA H 4.433 0.000 1 656 67 59 SER HB2 H 3.984 0.005 2 657 67 59 SER HB3 H 3.895 0.004 2 658 67 59 SER C C 173.606 0.024 1 659 67 59 SER CA C 59.181 0.062 1 660 67 59 SER CB C 63.441 0.038 1 661 67 59 SER N N 117.783 0.031 1 662 68 60 THR H H 7.930 0.000 1 663 68 60 THR HA H 4.723 0.000 1 664 68 60 THR HB H 4.216 0.003 1 665 68 60 THR HG2 H 1.180 0.004 1 666 68 60 THR C C 175.219 0.000 1 667 68 60 THR CA C 59.331 0.016 1 668 68 60 THR CB C 69.814 0.007 1 669 68 60 THR CG2 C 21.128 0.074 1 670 68 60 THR N N 115.844 0.033 1 671 69 61 PRO HA H 4.387 0.007 1 672 69 61 PRO HB2 H 1.931 0.000 2 673 69 61 PRO HB3 H 2.305 0.000 2 674 69 61 PRO HG2 H 1.931 0.000 2 675 69 61 PRO HG3 H 2.039 0.000 2 676 69 61 PRO HD2 H 3.683 0.010 2 677 69 61 PRO HD3 H 3.788 0.009 2 678 69 61 PRO C C 171.066 0.000 1 679 69 61 PRO CA C 64.079 0.076 1 680 69 61 PRO CB C 31.836 0.010 1 681 69 61 PRO CG C 27.623 0.000 1 682 69 61 PRO CD C 51.016 0.041 1 683 70 62 MET H H 8.334 0.000 1 684 70 62 MET HA H 4.458 0.000 1 685 70 62 MET HB2 H 2.558 0.000 1 686 70 62 MET HB3 H 2.558 0.000 1 687 70 62 MET HG2 H 2.537 0.021 2 688 70 62 MET HG3 H 2.571 0.013 2 689 70 62 MET C C 172.090 0.005 1 690 70 62 MET CA C 55.776 0.061 1 691 70 62 MET CB C 32.903 0.039 1 692 70 62 MET CG C 32.223 0.041 1 693 70 62 MET N N 118.942 0.025 1 694 71 63 VAL H H 8.044 0.000 1 695 71 63 VAL HA H 4.112 0.000 1 696 71 63 VAL HB H 2.068 0.002 1 697 71 63 VAL HG1 H 0.956 0.005 1 698 71 63 VAL HG2 H 0.956 0.005 1 699 71 63 VAL C C 171.395 0.004 1 700 71 63 VAL CA C 62.919 0.079 1 701 71 63 VAL CB C 32.654 0.079 1 702 71 63 VAL CG1 C 20.949 0.029 1 703 71 63 VAL CG2 C 20.949 0.029 1 704 71 63 VAL N N 120.894 0.033 1 705 72 64 GLY H H 8.518 0.004 1 706 72 64 GLY HA2 H 3.991 0.005 1 707 72 64 GLY HA3 H 3.991 0.005 1 708 72 64 GLY C C 173.974 0.014 1 709 72 64 GLY CA C 45.521 0.044 1 710 72 64 GLY N N 112.569 0.023 1 711 73 65 VAL H H 8.019 0.000 1 712 73 65 VAL HA H 4.263 0.000 1 713 73 65 VAL HB H 2.188 0.006 1 714 73 65 VAL HG1 H 0.952 0.008 2 715 73 65 VAL HG2 H 0.960 0.006 2 716 73 65 VAL C C 171.504 0.013 1 717 73 65 VAL CA C 62.122 0.062 1 718 73 65 VAL CB C 32.980 0.050 1 719 73 65 VAL CG1 C 20.358 0.067 2 720 73 65 VAL CG2 C 21.424 0.073 2 721 73 65 VAL N N 118.461 0.024 1 722 74 66 GLY H H 8.570 0.003 1 723 74 66 GLY HA2 H 4.102 0.023 2 724 74 66 GLY HA3 H 4.137 0.012 2 725 74 66 GLY C C 174.200 0.007 1 726 74 66 GLY CA C 45.174 0.020 1 727 74 66 GLY N N 112.576 0.027 1 728 75 67 GLY H H 8.273 0.000 1 729 75 67 GLY HA2 H 4.370 0.000 2 730 75 67 GLY HA3 H 4.095 0.000 2 731 75 67 GLY C C 175.934 0.006 1 732 75 67 GLY CA C 46.281 0.059 1 733 75 67 GLY N N 109.910 0.021 1 734 76 68 ILE H H 7.771 0.000 1 735 76 68 ILE HA H 4.841 0.000 1 736 76 68 ILE HB H 1.577 0.004 1 737 76 68 ILE HG12 H 1.196 0.006 2 738 76 68 ILE HG13 H 0.932 0.007 2 739 76 68 ILE HG2 H 0.661 0.003 1 740 76 68 ILE HD1 H 0.504 0.002 1 741 76 68 ILE C C 173.826 0.011 1 742 76 68 ILE CA C 58.904 0.063 1 743 76 68 ILE CB C 42.512 0.043 1 744 76 68 ILE CG1 C 26.499 0.040 1 745 76 68 ILE CG2 C 17.826 0.010 1 746 76 68 ILE CD1 C 13.086 0.016 1 747 76 68 ILE N N 117.870 0.020 1 748 77 69 TYR H H 9.420 0.000 1 749 77 69 TYR HA H 4.880 0.000 1 750 77 69 TYR HB2 H 2.762 0.009 2 751 77 69 TYR HB3 H 2.430 0.006 2 752 77 69 TYR HD1 H 7.193 0.001 1 753 77 69 TYR HD2 H 7.193 0.001 1 754 77 69 TYR HE1 H 6.938 0.000 1 755 77 69 TYR HE2 H 6.938 0.000 1 756 77 69 TYR C C 173.415 0.001 1 757 77 69 TYR CA C 58.041 0.033 1 758 77 69 TYR CB C 38.968 0.074 1 759 77 69 TYR CD1 C 133.934 0.000 1 760 77 69 TYR CD2 C 133.934 0.000 1 761 77 69 TYR CE1 C 118.320 0.000 1 762 77 69 TYR CE2 C 118.320 0.000 1 763 77 69 TYR N N 122.535 0.019 1 764 78 70 VAL H H 8.855 0.005 1 765 78 70 VAL HA H 4.295 0.000 1 766 78 70 VAL HB H 1.876 0.003 1 767 78 70 VAL HG1 H 0.560 0.004 1 768 78 70 VAL HG2 H 0.785 0.003 1 769 78 70 VAL C C 173.265 0.008 1 770 78 70 VAL CA C 62.100 0.084 1 771 78 70 VAL CB C 32.714 0.101 1 772 78 70 VAL CG1 C 21.107 0.038 2 773 78 70 VAL CG2 C 21.059 0.022 2 774 78 70 VAL N N 124.761 0.013 1 775 79 71 VAL H H 9.191 0.005 1 776 79 71 VAL HA H 4.933 0.000 1 777 79 71 VAL HB H 1.728 0.002 1 778 79 71 VAL HG1 H 0.568 0.005 2 779 79 71 VAL HG2 H 0.572 0.007 2 780 79 71 VAL C C 173.675 0.000 1 781 79 71 VAL CA C 60.346 0.041 1 782 79 71 VAL CB C 32.670 0.065 1 783 79 71 VAL CG1 C 20.984 0.014 2 784 79 71 VAL CG2 C 20.987 0.012 2 785 79 71 VAL N N 129.382 0.035 1 786 80 72 LEU H H 8.927 0.004 1 787 80 72 LEU HA H 5.036 0.006 1 788 80 72 LEU HB2 H 1.196 0.008 2 789 80 72 LEU HB3 H 1.716 0.006 2 790 80 72 LEU HG H 1.513 0.004 1 791 80 72 LEU HD1 H 0.722 0.005 1 792 80 72 LEU HD2 H 0.799 0.003 1 793 80 72 LEU C C 171.715 0.000 1 794 80 72 LEU CA C 53.196 0.065 1 795 80 72 LEU CB C 43.104 0.047 1 796 80 72 LEU CG C 26.736 0.016 1 797 80 72 LEU CD1 C 23.384 0.019 2 798 80 72 LEU CD2 C 25.248 0.034 2 799 80 72 LEU N N 126.496 0.036 1 800 81 73 VAL H H 8.999 0.000 1 801 81 73 VAL HA H 5.089 0.000 1 802 81 73 VAL HB H 1.832 0.009 1 803 81 73 VAL HG1 H 0.766 0.016 2 804 81 73 VAL HG2 H 0.820 0.014 2 805 81 73 VAL C C 174.525 0.024 1 806 81 73 VAL CA C 59.593 0.033 1 807 81 73 VAL CB C 34.466 0.089 1 808 81 73 VAL CG1 C 21.459 0.016 2 809 81 73 VAL CG2 C 22.664 0.042 2 810 81 73 VAL N N 123.194 0.017 1 811 82 74 LYS H H 9.070 0.003 1 812 82 74 LYS HA H 5.502 0.000 1 813 82 74 LYS HB2 H 1.551 0.001 2 814 82 74 LYS HB3 H 1.635 0.003 2 815 82 74 LYS HG2 H 1.005 0.005 1 816 82 74 LYS HG3 H 1.005 0.005 1 817 82 74 LYS HD2 H 1.509 0.000 1 818 82 74 LYS HD3 H 1.509 0.000 1 819 82 74 LYS HE2 H 2.790 0.001 1 820 82 74 LYS HE3 H 2.790 0.001 1 821 82 74 LYS C C 173.748 0.000 1 822 82 74 LYS CA C 52.145 0.021 1 823 82 74 LYS CB C 36.111 0.051 1 824 82 74 LYS CG C 24.074 0.013 1 825 82 74 LYS CD C 29.808 0.000 1 826 82 74 LYS CE C 41.426 0.044 1 827 82 74 LYS N N 128.040 0.035 1 828 83 75 PRO HA H 4.797 0.005 1 829 83 75 PRO HB2 H 1.993 0.006 2 830 83 75 PRO HB3 H 2.186 0.019 2 831 83 75 PRO HG2 H 1.779 0.006 2 832 83 75 PRO HG3 H 2.242 0.004 2 833 83 75 PRO HD2 H 4.473 0.002 2 834 83 75 PRO HD3 H 3.869 0.004 2 835 83 75 PRO C C 170.679 0.000 1 836 83 75 PRO CA C 62.746 0.035 1 837 83 75 PRO CB C 33.976 0.085 1 838 83 75 PRO CG C 28.355 0.026 1 839 83 75 PRO CD C 51.691 0.023 1 840 84 76 ARG H H 8.983 0.000 1 841 84 76 ARG HA H 4.416 0.000 1 842 84 76 ARG HB2 H 2.000 0.004 2 843 84 76 ARG HB3 H 1.709 0.004 2 844 84 76 ARG HG2 H 1.576 0.006 1 845 84 76 ARG HG3 H 1.576 0.006 1 846 84 76 ARG HD2 H 3.022 0.016 2 847 84 76 ARG HD3 H 3.096 0.009 2 848 84 76 ARG HE H 7.255 0.000 1 849 84 76 ARG C C 172.339 0.003 1 850 84 76 ARG CA C 56.477 0.031 1 851 84 76 ARG CB C 31.997 0.039 1 852 84 76 ARG CG C 27.753 0.047 1 853 84 76 ARG CD C 43.316 0.012 1 854 84 76 ARG N N 119.890 0.040 1 855 84 76 ARG NE N 85.122 0.000 1 856 85 77 LYS H H 7.400 0.000 1 857 85 77 LYS HA H 4.717 0.000 1 858 85 77 LYS HB2 H 1.516 0.003 2 859 85 77 LYS HB3 H 1.954 0.001 2 860 85 77 LYS HG2 H 1.515 0.006 1 861 85 77 LYS HG3 H 1.515 0.006 1 862 85 77 LYS HD2 H 1.737 0.005 2 863 85 77 LYS HD3 H 1.651 0.000 2 864 85 77 LYS HE2 H 2.962 0.006 1 865 85 77 LYS HE3 H 2.962 0.006 1 866 85 77 LYS C C 172.614 0.004 1 867 85 77 LYS CA C 54.302 0.026 1 868 85 77 LYS CB C 37.303 0.017 1 869 85 77 LYS CG C 24.689 0.009 1 870 85 77 LYS CD C 29.105 0.000 1 871 85 77 LYS CE C 42.126 0.000 1 872 85 77 LYS N N 116.068 0.021 1 873 86 78 ARG H H 8.713 0.003 1 874 86 78 ARG HA H 3.957 0.000 1 875 86 78 ARG HB2 H 1.740 0.000 2 876 86 78 ARG HB3 H 1.850 0.005 2 877 86 78 ARG HG2 H 1.505 0.001 2 878 86 78 ARG HG3 H 1.726 0.001 2 879 86 78 ARG HD2 H 3.232 0.000 1 880 86 78 ARG HD3 H 3.232 0.000 1 881 86 78 ARG HE H 7.360 0.017 1 882 86 78 ARG C C 171.453 0.007 1 883 86 78 ARG CA C 57.233 0.035 1 884 86 78 ARG CB C 31.639 0.058 1 885 86 78 ARG CG C 29.148 0.043 1 886 86 78 ARG CD C 43.697 0.039 1 887 86 78 ARG N N 121.568 0.045 1 888 86 78 ARG NE N 85.051 0.003 1 889 87 79 GLY H H 9.002 0.000 1 890 87 79 GLY HA2 H 4.452 0.000 2 891 87 79 GLY HA3 H 3.637 0.003 2 892 87 79 GLY C C 176.132 0.000 1 893 87 79 GLY CA C 43.813 0.018 1 894 87 79 GLY N N 109.974 0.027 1 895 88 80 HIS H H 8.299 0.007 1 896 88 80 HIS HA H 5.257 0.000 1 897 88 80 HIS HB2 H 3.016 0.002 1 898 88 80 HIS HB3 H 3.016 0.002 1 899 88 80 HIS HD2 H 7.017 0.015 1 900 88 80 HIS C C 174.060 0.000 1 901 88 80 HIS CA C 54.226 0.015 1 902 88 80 HIS CB C 28.370 0.081 1 903 88 80 HIS CD2 C 119.215 0.000 1 904 88 80 HIS N N 118.061 0.019 1 905 89 81 HIS H H 8.786 0.000 1 906 89 81 HIS HA H 5.277 0.000 1 907 89 81 HIS HB2 H 3.123 0.003 2 908 89 81 HIS HB3 H 2.527 0.003 2 909 89 81 HIS HD2 H 6.579 0.025 1 910 89 81 HIS C C 173.471 0.004 1 911 89 81 HIS CA C 54.344 0.053 1 912 89 81 HIS CB C 34.690 0.073 1 913 89 81 HIS CD2 C 118.386 0.000 1 914 89 81 HIS N N 122.370 0.028 1 915 90 82 THR H H 9.192 0.000 1 916 90 82 THR HA H 4.865 0.000 1 917 90 82 THR HB H 3.870 0.001 1 918 90 82 THR HG2 H 0.685 0.002 1 919 90 82 THR C C 175.338 0.002 1 920 90 82 THR CA C 61.795 0.053 1 921 90 82 THR CB C 70.720 0.069 1 922 90 82 THR CG2 C 22.334 0.020 1 923 90 82 THR N N 118.591 0.024 1 924 91 83 LEU H H 9.219 0.005 1 925 91 83 LEU HA H 4.442 0.000 1 926 91 83 LEU HB2 H 1.001 0.006 2 927 91 83 LEU HB3 H 1.983 0.006 2 928 91 83 LEU HG H 1.358 0.003 1 929 91 83 LEU HD1 H 0.752 0.000 1 930 91 83 LEU HD2 H 0.754 0.015 1 931 91 83 LEU C C 174.888 0.009 1 932 91 83 LEU CA C 53.108 0.041 1 933 91 83 LEU CB C 43.496 0.045 1 934 91 83 LEU CG C 27.563 0.024 1 935 91 83 LEU CD1 C 23.704 0.000 2 936 91 83 LEU CD2 C 27.589 0.001 2 937 91 83 LEU N N 128.376 0.026 1 938 92 84 GLU H H 8.675 0.002 1 939 92 84 GLU HA H 4.884 0.000 1 940 92 84 GLU HB3 H 2.007 0.000 1 941 92 84 GLU HG2 H 2.005 0.006 2 942 92 84 GLU HG3 H 2.147 0.000 2 943 92 84 GLU C C 173.159 0.010 1 944 92 84 GLU CA C 55.703 0.038 1 945 92 84 GLU CB C 30.820 0.049 1 946 92 84 GLU CG C 36.526 0.031 1 947 92 84 GLU N N 127.696 0.064 1 948 93 85 LEU H H 9.194 0.000 1 949 93 85 LEU HA H 5.667 0.000 1 950 93 85 LEU HB2 H 1.755 0.001 2 951 93 85 LEU HB3 H 2.257 0.007 2 952 93 85 LEU HG H 1.551 0.004 1 953 93 85 LEU HD1 H 0.563 0.002 2 954 93 85 LEU HD2 H 0.664 0.004 2 955 93 85 LEU C C 171.392 0.006 1 956 93 85 LEU CA C 53.053 0.029 1 957 93 85 LEU CB C 44.628 0.019 1 958 93 85 LEU CG C 27.396 0.031 1 959 93 85 LEU CD1 C 26.853 0.020 2 960 93 85 LEU CD2 C 22.757 0.032 2 961 93 85 LEU N N 124.149 0.035 1 962 94 86 VAL H H 9.415 0.000 1 963 94 86 VAL HA H 5.194 0.000 1 964 94 86 VAL HB H 1.802 0.009 1 965 94 86 VAL HG1 H 0.744 0.004 2 966 94 86 VAL HG2 H 0.895 0.003 2 967 94 86 VAL C C 177.784 0.003 1 968 94 86 VAL CA C 59.660 0.039 1 969 94 86 VAL CB C 35.389 0.117 1 970 94 86 VAL CG1 C 22.549 0.023 2 971 94 86 VAL CG2 C 19.431 0.016 2 972 94 86 VAL N N 121.196 0.029 1 973 95 87 TYR H H 8.116 0.000 1 974 95 87 TYR HA H 4.383 0.000 1 975 95 87 TYR HB2 H 2.217 0.002 2 976 95 87 TYR HB3 H -0.192 0.008 2 977 95 87 TYR HD1 H 5.740 0.020 1 978 95 87 TYR HD2 H 5.740 0.020 1 979 95 87 TYR HE1 H 6.091 0.000 1 980 95 87 TYR HE2 H 6.091 0.000 1 981 95 87 TYR C C 173.269 0.000 1 982 95 87 TYR CA C 54.839 0.032 1 983 95 87 TYR CB C 36.439 0.061 1 984 95 87 TYR CD1 C 132.453 0.000 1 985 95 87 TYR CD2 C 132.453 0.000 1 986 95 87 TYR CE1 C 116.757 0.000 1 987 95 87 TYR CE2 C 116.757 0.000 1 988 95 87 TYR N N 132.247 0.021 1 989 96 88 THR H H 8.205 0.000 1 990 96 88 THR HA H 4.568 0.000 1 991 96 88 THR HB H 3.467 0.003 1 992 96 88 THR HG2 H 0.654 0.003 1 993 96 88 THR C C 176.554 0.013 1 994 96 88 THR CA C 60.308 0.047 1 995 96 88 THR CB C 71.050 0.052 1 996 96 88 THR CG2 C 18.875 0.026 1 997 96 88 THR N N 120.313 0.021 1 998 97 89 ARG H H 8.203 0.000 1 999 97 89 ARG HA H 4.723 0.000 1 1000 97 89 ARG HB2 H 1.178 0.006 2 1001 97 89 ARG HB3 H 0.930 0.002 2 1002 97 89 ARG HG2 H 0.162 0.002 2 1003 97 89 ARG HG3 H 0.304 0.006 2 1004 97 89 ARG HD2 H 2.575 0.006 2 1005 97 89 ARG HD3 H 2.692 0.006 2 1006 97 89 ARG HE H 6.421 0.000 1 1007 97 89 ARG C C 172.362 0.000 1 1008 97 89 ARG CA C 52.529 0.017 1 1009 97 89 ARG CB C 30.185 0.040 1 1010 97 89 ARG CG C 25.257 0.062 1 1011 97 89 ARG CD C 44.133 0.025 1 1012 97 89 ARG N N 125.865 0.026 1 1013 97 89 ARG NE N 84.116 0.000 1 1014 98 90 PRO HA H 3.836 0.002 1 1015 98 90 PRO HB2 H 1.889 0.002 2 1016 98 90 PRO HB3 H 2.096 0.015 2 1017 98 90 PRO HG2 H 2.135 0.005 2 1018 98 90 PRO HG3 H 1.720 0.008 2 1019 98 90 PRO HD2 H 4.061 0.004 2 1020 98 90 PRO HD3 H 3.769 0.003 2 1021 98 90 PRO C C 171.083 0.000 1 1022 98 90 PRO CA C 65.608 0.043 1 1023 98 90 PRO CB C 32.022 0.020 1 1024 98 90 PRO CG C 27.887 0.048 1 1025 98 90 PRO CD C 51.201 0.078 1 1026 99 91 PHE H H 7.794 0.000 1 1027 99 91 PHE HA H 4.369 0.000 1 1028 99 91 PHE HB2 H 3.161 0.002 2 1029 99 91 PHE HB3 H 3.040 0.001 2 1030 99 91 PHE HD1 H 7.187 0.020 1 1031 99 91 PHE HD2 H 7.187 0.020 1 1032 99 91 PHE HE1 H 7.256 0.005 1 1033 99 91 PHE HE2 H 7.256 0.005 1 1034 99 91 PHE C C 172.285 0.003 1 1035 99 91 PHE CA C 58.796 0.079 1 1036 99 91 PHE CB C 37.594 0.047 1 1037 99 91 PHE CD1 C 131.829 0.000 1 1038 99 91 PHE CD2 C 131.829 0.000 1 1039 99 91 PHE N N 112.374 0.029 1 1040 100 92 GLU H H 7.060 0.000 1 1041 100 92 GLU HA H 4.266 0.000 1 1042 100 92 GLU HB2 H 1.747 0.008 2 1043 100 92 GLU HB3 H 1.748 0.008 2 1044 100 92 GLU HG2 H 2.075 0.007 2 1045 100 92 GLU HG3 H 2.074 0.006 2 1046 100 92 GLU C C 171.165 0.002 1 1047 100 92 GLU CA C 56.028 0.041 1 1048 100 92 GLU CB C 31.178 0.156 1 1049 100 92 GLU CG C 36.041 0.001 1 1050 100 92 GLU N N 118.812 0.026 1 1051 101 93 GLY H H 7.383 0.000 1 1052 101 93 GLY HA2 H 4.171 0.000 2 1053 101 93 GLY HA3 H 3.510 0.000 2 1054 101 93 GLY C C 176.700 0.007 1 1055 101 93 GLY CA C 43.848 0.043 1 1056 101 93 GLY N N 107.783 0.015 1 1057 102 94 ILE H H 7.987 0.000 1 1058 102 94 ILE HA H 3.968 0.000 1 1059 102 94 ILE HB H 1.617 0.003 1 1060 102 94 ILE HG12 H 1.025 0.003 2 1061 102 94 ILE HG13 H 1.687 0.004 2 1062 102 94 ILE HG2 H 0.813 0.004 1 1063 102 94 ILE HD1 H 0.927 0.001 1 1064 102 94 ILE C C 171.190 0.002 1 1065 102 94 ILE CA C 62.299 0.087 1 1066 102 94 ILE CB C 37.922 0.047 1 1067 102 94 ILE CG1 C 28.550 0.061 1 1068 102 94 ILE CG2 C 17.303 0.014 1 1069 102 94 ILE CD1 C 14.476 0.037 1 1070 102 94 ILE N N 117.047 0.043 1 1071 103 95 LYS H H 7.742 0.000 1 1072 103 95 LYS HA H 4.888 0.000 1 1073 103 95 LYS HB2 H 2.084 0.005 2 1074 103 95 LYS HB3 H 1.497 0.009 2 1075 103 95 LYS HG2 H 1.440 0.004 1 1076 103 95 LYS HG3 H 1.440 0.004 1 1077 103 95 LYS HD2 H 1.614 0.000 1 1078 103 95 LYS HD3 H 1.614 0.000 1 1079 103 95 LYS HE2 H 2.844 0.007 1 1080 103 95 LYS HE3 H 2.844 0.007 1 1081 103 95 LYS C C 171.887 0.000 1 1082 103 95 LYS CA C 51.970 0.002 1 1083 103 95 LYS CB C 33.430 0.064 1 1084 103 95 LYS CG C 23.768 0.043 1 1085 103 95 LYS CD C 28.529 0.000 1 1086 103 95 LYS CE C 42.247 0.000 1 1087 103 95 LYS N N 128.105 0.023 1 1088 104 96 PRO HA H 4.241 0.003 1 1089 104 96 PRO HB2 H 1.915 0.011 2 1090 104 96 PRO HB3 H 2.388 0.010 2 1091 104 96 PRO HG2 H 2.182 0.002 2 1092 104 96 PRO HG3 H 2.015 0.004 2 1093 104 96 PRO HD2 H 3.867 0.005 2 1094 104 96 PRO HD3 H 3.797 0.001 2 1095 104 96 PRO C C 170.708 0.000 1 1096 104 96 PRO CA C 65.344 0.036 1 1097 104 96 PRO CB C 31.937 0.083 1 1098 104 96 PRO CG C 27.567 0.037 1 1099 104 96 PRO CD C 50.819 0.054 1 1100 105 97 GLU H H 8.853 0.000 1 1101 105 97 GLU HA H 4.227 0.000 1 1102 105 97 GLU HB2 H 2.055 0.024 2 1103 105 97 GLU HB3 H 2.082 0.003 2 1104 105 97 GLU HG2 H 2.284 0.003 1 1105 105 97 GLU HG3 H 2.284 0.003 1 1106 105 97 GLU C C 170.808 0.019 1 1107 105 97 GLU CA C 57.344 0.069 1 1108 105 97 GLU CB C 28.557 0.044 1 1109 105 97 GLU CG C 36.193 0.037 1 1110 105 97 GLU N N 112.799 0.018 1 1111 106 98 ASN H H 7.780 0.000 1 1112 106 98 ASN HA H 4.854 0.000 1 1113 106 98 ASN HB2 H 3.076 0.002 2 1114 106 98 ASN HB3 H 2.582 0.007 2 1115 106 98 ASN HD21 H 8.309 0.005 2 1116 106 98 ASN HD22 H 7.771 0.000 2 1117 106 98 ASN C C 172.206 0.002 1 1118 106 98 ASN CA C 53.639 0.046 1 1119 106 98 ASN CB C 40.077 0.065 1 1120 106 98 ASN N N 119.485 0.027 1 1121 106 98 ASN ND2 N 111.605 0.010 1 1122 107 99 GLU H H 9.213 0.000 1 1123 107 99 GLU HA H 4.200 0.000 1 1124 107 99 GLU HB2 H 2.043 0.004 2 1125 107 99 GLU HB3 H 1.973 0.001 2 1126 107 99 GLU HG2 H 2.451 0.014 2 1127 107 99 GLU HG3 H 2.486 0.008 2 1128 107 99 GLU C C 173.482 0.008 1 1129 107 99 GLU CA C 57.456 0.035 1 1130 107 99 GLU CB C 30.021 0.066 1 1131 107 99 GLU CG C 36.261 0.017 1 1132 107 99 GLU N N 125.576 0.037 1 1133 108 100 ARG H H 8.506 0.000 1 1134 108 100 ARG HA H 5.371 0.000 1 1135 108 100 ARG HB2 H 2.108 0.008 2 1136 108 100 ARG HB3 H 1.762 0.005 2 1137 108 100 ARG HG2 H 1.720 0.009 2 1138 108 100 ARG HG3 H 1.754 0.016 2 1139 108 100 ARG HD2 H 3.169 0.003 1 1140 108 100 ARG HD3 H 3.169 0.003 1 1141 108 100 ARG HE H 7.182 0.007 1 1142 108 100 ARG C C 171.881 0.015 1 1143 108 100 ARG CA C 54.347 0.034 1 1144 108 100 ARG CB C 34.971 0.029 1 1145 108 100 ARG CG C 28.375 0.025 1 1146 108 100 ARG CD C 43.313 0.017 1 1147 108 100 ARG N N 120.506 0.049 1 1148 108 100 ARG NE N 85.769 0.020 1 1149 109 101 TYR H H 8.461 0.007 1 1150 109 101 TYR HA H 4.697 0.000 1 1151 109 101 TYR HB2 H 2.678 0.003 2 1152 109 101 TYR HB3 H 2.544 0.009 2 1153 109 101 TYR HD1 H 6.725 0.023 1 1154 109 101 TYR HD2 H 6.725 0.023 1 1155 109 101 TYR HE1 H 6.487 0.000 1 1156 109 101 TYR HE2 H 6.487 0.000 1 1157 109 101 TYR C C 174.202 0.000 1 1158 109 101 TYR CA C 59.057 0.074 1 1159 109 101 TYR CB C 42.637 0.073 1 1160 109 101 TYR CD1 C 132.543 0.000 1 1161 109 101 TYR CD2 C 132.543 0.000 1 1162 109 101 TYR CE1 C 117.816 0.000 1 1163 109 101 TYR CE2 C 117.816 0.000 1 1164 109 101 TYR N N 122.773 0.046 1 1165 110 102 THR H H 7.971 0.000 1 1166 110 102 THR HA H 4.984 0.000 1 1167 110 102 THR HB H 3.717 0.002 1 1168 110 102 THR HG2 H 0.480 0.005 1 1169 110 102 THR C C 176.861 0.011 1 1170 110 102 THR CA C 61.355 0.036 1 1171 110 102 THR CB C 70.081 0.020 1 1172 110 102 THR CG2 C 21.918 0.083 1 1173 110 102 THR N N 125.193 0.050 1 1174 111 103 LEU H H 8.727 0.003 1 1175 111 103 LEU HA H 4.719 0.000 1 1176 111 103 LEU HB2 H 1.806 0.001 2 1177 111 103 LEU HB3 H 1.265 0.010 2 1178 111 103 LEU HG H 1.269 0.008 1 1179 111 103 LEU HD1 H 0.825 0.016 2 1180 111 103 LEU HD2 H 0.864 0.012 2 1181 111 103 LEU C C 174.114 0.002 1 1182 111 103 LEU CA C 52.369 0.079 1 1183 111 103 LEU CB C 45.950 0.041 1 1184 111 103 LEU CG C 27.530 0.000 1 1185 111 103 LEU CD1 C 26.809 0.000 2 1186 111 103 LEU CD2 C 23.396 0.000 2 1187 111 103 LEU N N 127.272 0.035 1 1188 112 104 HIS H H 9.165 0.005 1 1189 112 104 HIS HA H 4.538 0.000 1 1190 112 104 HIS HB2 H 2.277 0.004 2 1191 112 104 HIS HB3 H 2.018 0.007 2 1192 112 104 HIS HD2 H 6.014 0.027 1 1193 112 104 HIS C C 174.585 0.025 1 1194 112 104 HIS CA C 54.208 0.056 1 1195 112 104 HIS CB C 27.396 0.077 1 1196 112 104 HIS CD2 C 120.251 0.000 1 1197 112 104 HIS N N 126.676 0.015 1 1198 113 105 LEU H H 9.090 0.003 1 1199 113 105 LEU HA H 4.963 0.000 1 1200 113 105 LEU HB2 H 1.667 0.003 2 1201 113 105 LEU HB3 H 1.187 0.005 2 1202 113 105 LEU HG H 1.368 0.004 1 1203 113 105 LEU HD1 H 0.748 0.002 2 1204 113 105 LEU HD2 H 0.746 0.006 2 1205 113 105 LEU C C 173.749 0.008 1 1206 113 105 LEU CA C 54.711 0.042 1 1207 113 105 LEU CB C 44.116 0.050 1 1208 113 105 LEU CG C 27.379 0.064 1 1209 113 105 LEU CD1 C 25.609 0.072 2 1210 113 105 LEU CD2 C 27.100 0.008 2 1211 113 105 LEU N N 123.906 0.047 1 1212 114 106 ASN H H 9.109 0.003 1 1213 114 106 ASN HA H 4.784 0.000 1 1214 114 106 ASN HB2 H 3.366 0.003 2 1215 114 106 ASN HB3 H 2.748 0.004 2 1216 114 106 ASN HD21 H 7.673 0.000 2 1217 114 106 ASN HD22 H 6.667 0.003 2 1218 114 106 ASN C C 174.380 0.000 1 1219 114 106 ASN CA C 52.087 0.040 1 1220 114 106 ASN CB C 37.591 0.007 1 1221 114 106 ASN N N 124.436 0.028 1 1222 114 106 ASN ND2 N 110.825 0.039 1 1223 115 107 VAL H H 8.768 0.004 1 1224 115 107 VAL HA H 3.755 0.000 1 1225 115 107 VAL HB H 2.650 0.006 1 1226 115 107 VAL HG1 H 0.821 0.005 1 1227 115 107 VAL HG2 H 0.890 0.003 1 1228 115 107 VAL C C 172.506 0.003 1 1229 115 107 VAL CA C 62.450 0.052 1 1230 115 107 VAL CB C 30.955 0.096 1 1231 115 107 VAL CG1 C 21.333 0.052 2 1232 115 107 VAL CG2 C 23.430 0.098 2 1233 115 107 VAL N N 124.842 0.044 1 1234 116 108 LYS H H 8.356 0.000 1 1235 116 108 LYS HA H 4.268 0.000 1 1236 116 108 LYS HB2 H 1.479 0.004 2 1237 116 108 LYS HB3 H 1.906 0.002 2 1238 116 108 LYS HG2 H 1.334 0.016 2 1239 116 108 LYS HG3 H 1.362 0.012 2 1240 116 108 LYS HD2 H 1.628 0.000 1 1241 116 108 LYS HD3 H 1.628 0.000 1 1242 116 108 LYS HE2 H 2.920 0.001 1 1243 116 108 LYS HE3 H 2.920 0.001 1 1244 116 108 LYS C C 167.212 0.000 1 1245 116 108 LYS CA C 57.752 0.019 1 1246 116 108 LYS CB C 34.105 0.026 1 1247 116 108 LYS CG C 25.351 0.022 1 1248 116 108 LYS CD C 29.230 0.000 1 1249 116 108 LYS CE C 42.213 0.000 1 1250 116 108 LYS N N 136.358 0.033 1 stop_ save_