data_25085 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the rhodanese domain of YgaP from E. coli ; _BMRB_accession_number 25085 _BMRB_flat_file_name bmr25085.str _Entry_type original _Submission_date 2014-07-12 _Accession_date 2014-07-12 _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 Wang Wei . . 2 Zhou Peng . . 3 Tian Changlin . . 4 Wu Fangming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 580 "13C chemical shifts" 415 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-19 original author . stop_ _Original_release_date 2014-09-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Fast conformational exchange between the sulfur-free and persulfide-bound rhodanese domain of E. coli YgaP.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25204500 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Wei . . 2 Zhou Peng . . 3 He Yao . . 4 Yu Lu . . 5 Xiong Ying . . 6 Tian Changlin . . 7 Wu Fangming . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume . _Journal_issue . _Journal_ISSN 1090-2104 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rhodanese domain of YgaP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rhodanese domain of YgaP' $YgaP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YgaP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YgaP _Molecular_mass 11660.426 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MHHHHHHMALTTISPHDAQE LIARGAKLIDIRDADEYLRE HIPEADLAPLSVLEQSGLPA KLRHEQIIFHCQAGKRTSNN ADKLAAIAAPAEIFLLEDGI DGWKRAGLPVAVNK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 MET 2 -5 HIS 3 -4 HIS 4 -3 HIS 5 -2 HIS 6 -1 HIS 7 0 HIS 8 1 MET 9 2 ALA 10 3 LEU 11 4 THR 12 5 THR 13 6 ILE 14 7 SER 15 8 PRO 16 9 HIS 17 10 ASP 18 11 ALA 19 12 GLN 20 13 GLU 21 14 LEU 22 15 ILE 23 16 ALA 24 17 ARG 25 18 GLY 26 19 ALA 27 20 LYS 28 21 LEU 29 22 ILE 30 23 ASP 31 24 ILE 32 25 ARG 33 26 ASP 34 27 ALA 35 28 ASP 36 29 GLU 37 30 TYR 38 31 LEU 39 32 ARG 40 33 GLU 41 34 HIS 42 35 ILE 43 36 PRO 44 37 GLU 45 38 ALA 46 39 ASP 47 40 LEU 48 41 ALA 49 42 PRO 50 43 LEU 51 44 SER 52 45 VAL 53 46 LEU 54 47 GLU 55 48 GLN 56 49 SER 57 50 GLY 58 51 LEU 59 52 PRO 60 53 ALA 61 54 LYS 62 55 LEU 63 56 ARG 64 57 HIS 65 58 GLU 66 59 GLN 67 60 ILE 68 61 ILE 69 62 PHE 70 63 HIS 71 64 CYS 72 65 GLN 73 66 ALA 74 67 GLY 75 68 LYS 76 69 ARG 77 70 THR 78 71 SER 79 72 ASN 80 73 ASN 81 74 ALA 82 75 ASP 83 76 LYS 84 77 LEU 85 78 ALA 86 79 ALA 87 80 ILE 88 81 ALA 89 82 ALA 90 83 PRO 91 84 ALA 92 85 GLU 93 86 ILE 94 87 PHE 95 88 LEU 96 89 LEU 97 90 GLU 98 91 ASP 99 92 GLY 100 93 ILE 101 94 ASP 102 95 GLY 103 96 TRP 104 97 LYS 105 98 ARG 106 99 ALA 107 100 GLY 108 101 LEU 109 102 PRO 110 103 VAL 111 104 ALA 112 105 VAL 113 106 ASN 114 107 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17137 YgaP 93.86 107 100.00 100.00 1.73e-69 BMRB 19943 YgaP 92.98 108 99.06 100.00 3.43e-68 BMRB 19946 YgaP 92.98 108 99.06 100.00 3.43e-68 PDB 2MOI "3d Nmr Structure Of The Cytoplasmic Rhodanese Domain Of The Inner Membrane Protein Ygap From Escherichia Coli" 92.98 108 99.06 100.00 3.43e-68 PDB 2MOL "3d Nmr Structure Of The Cytoplasmic Rhodanese Domain Of The Full- Length Inner Membrane Protein Ygap From Escherichia Coli" 92.98 108 99.06 100.00 3.43e-68 PDB 2MRM "Solution Structure Of The Rhodanese Domain Of Ygap From E. Coli" 100.00 114 100.00 100.00 2.49e-75 DBJ BAB36952 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 93.86 172 97.20 99.07 2.81e-67 DBJ BAE76780 "predicted inner membrane protein with hydrolase activity [Escherichia coli str. K12 substr. W3110]" 93.86 174 99.07 100.00 1.01e-68 DBJ BAG78445 "conserved hypothetical protein [Escherichia coli SE11]" 93.86 174 98.13 98.13 1.74e-67 DBJ BAI26930 "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" 93.86 174 98.13 98.13 1.54e-67 DBJ BAI31960 "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" 93.86 174 98.13 98.13 1.54e-67 EMBL CAQ33005 "predicted inner membrane protein with hydrolase activity [Escherichia coli BL21(DE3)]" 93.86 174 100.00 100.00 3.30e-69 EMBL CAQ87965 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia fergusonii ATCC 35469]" 93.86 174 98.13 99.07 9.86e-68 EMBL CAQ99590 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli IAI1]" 93.86 174 98.13 98.13 1.81e-67 EMBL CAR04179 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli S88]" 93.86 174 98.13 99.07 7.67e-68 EMBL CAR09287 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli ED1a]" 93.86 174 97.20 98.13 5.56e-67 GB AAC75715 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 93.86 174 99.07 100.00 1.01e-68 GB AAG57776 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 93.86 172 97.20 99.07 2.81e-67 GB AAN44189 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 93.86 174 98.13 98.13 1.72e-67 GB AAN81669 "Hypothetical protein ygaP [Escherichia coli CFT073]" 93.86 174 97.20 98.13 5.56e-67 GB AAP18017 "hypothetical protein S2882 [Shigella flexneri 2a str. 2457T]" 93.86 174 98.13 98.13 1.72e-67 REF NP_311556 "hypothetical protein ECs3529 [Escherichia coli O157:H7 str. Sakai]" 93.86 172 97.20 99.07 2.81e-67 REF NP_417154 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 93.86 174 99.07 100.00 1.01e-68 REF NP_708482 "hypothetical protein SF2696 [Shigella flexneri 2a str. 301]" 93.86 174 98.13 98.13 1.72e-67 REF WP_001229433 "membrane protein [Escherichia coli]" 93.86 174 97.20 98.13 1.62e-66 REF WP_001229437 "membrane protein [Escherichia coli]" 93.86 174 98.13 99.07 1.57e-67 SP P55734 "RecName: Full=Inner membrane protein YgaP" 93.86 174 99.07 100.00 1.01e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YgaP '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 $YgaP 'recombinant technology' . Escherichia coli BL21-Gold(DE3) p28 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 $YgaP 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 50 mM 'natural abundance' TRIS 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YgaP 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 50 mM 'natural abundance' TRIS 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0.05 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'rhodanese domain of YgaP' _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 8 MET H H 8.410 0.024 1 2 1 8 MET HA H 4.400 0.006 1 3 1 8 MET HB2 H 2.007 0.012 1 4 1 8 MET HB3 H 1.917 0.011 1 5 1 8 MET HG2 H 2.455 0.008 1 6 1 8 MET HG3 H 2.366 0.010 1 7 1 8 MET C C 175.415 0.050 1 8 1 8 MET CA C 55.295 0.020 1 9 1 8 MET CB C 32.987 0.044 1 10 1 8 MET CG C 31.956 0.050 1 11 1 8 MET N N 122.075 0.040 1 12 2 9 ALA H H 8.344 0.007 1 13 2 9 ALA HA H 4.287 0.002 1 14 2 9 ALA HB H 1.330 0.004 1 15 2 9 ALA C C 176.800 0.050 1 16 2 9 ALA CA C 52.429 0.036 1 17 2 9 ALA CB C 19.407 0.037 1 18 2 9 ALA N N 125.104 0.046 1 19 3 10 LEU H H 8.070 0.008 1 20 3 10 LEU HA H 4.452 0.008 1 21 3 10 LEU HB2 H 1.556 0.010 1 22 3 10 LEU HB3 H 1.450 0.007 1 23 3 10 LEU HG H 1.575 0.011 1 24 3 10 LEU HD1 H 0.790 0.007 1 25 3 10 LEU HD2 H 0.807 0.007 1 26 3 10 LEU C C 176.497 0.050 1 27 3 10 LEU CA C 54.698 0.041 1 28 3 10 LEU CB C 43.203 0.080 1 29 3 10 LEU CG C 27.179 0.050 1 30 3 10 LEU CD1 C 25.809 0.050 1 31 3 10 LEU CD2 C 24.780 0.050 1 32 3 10 LEU N N 120.515 0.041 1 33 4 11 THR H H 7.954 0.005 1 34 4 11 THR HA H 4.480 0.006 1 35 4 11 THR HB H 4.093 0.011 1 36 4 11 THR HG2 H 1.309 0.007 1 37 4 11 THR C C 173.872 0.050 1 38 4 11 THR CA C 62.247 0.054 1 39 4 11 THR CB C 70.533 0.030 1 40 4 11 THR N N 117.803 0.022 1 41 5 12 THR H H 8.640 0.007 1 42 5 12 THR HA H 5.289 0.006 1 43 5 12 THR HB H 4.135 0.004 1 44 5 12 THR HG2 H 1.218 0.006 1 45 5 12 THR C C 174.162 0.050 1 46 5 12 THR CA C 62.102 0.071 1 47 5 12 THR CB C 69.457 0.098 1 48 5 12 THR N N 121.501 0.021 1 49 6 13 ILE H H 8.977 0.007 1 50 6 13 ILE HA H 4.988 0.005 1 51 6 13 ILE HB H 1.820 0.008 1 52 6 13 ILE HG12 H 1.599 0.006 1 53 6 13 ILE HG13 H 1.170 0.007 1 54 6 13 ILE HG2 H 0.873 0.007 1 55 6 13 ILE HD1 H 0.351 0.003 1 56 6 13 ILE C C 173.377 0.050 1 57 6 13 ILE CA C 58.611 0.051 1 58 6 13 ILE CB C 42.821 0.088 1 59 6 13 ILE CG1 C 27.407 0.050 1 60 6 13 ILE CG2 C 17.848 0.050 1 61 6 13 ILE CD1 C 14.664 0.050 1 62 6 13 ILE N N 122.023 0.059 1 63 7 14 SER H H 9.242 0.006 1 64 7 14 SER HA H 4.768 0.003 1 65 7 14 SER HB2 H 4.324 0.005 1 66 7 14 SER HB3 H 4.063 0.011 1 67 7 14 SER CA C 56.790 0.050 1 68 7 14 SER CB C 63.235 0.050 1 69 7 14 SER N N 122.659 0.026 1 70 8 15 PRO HA H 4.207 0.005 1 71 8 15 PRO HB2 H 2.095 0.008 1 72 8 15 PRO HB3 H 1.499 0.009 1 73 8 15 PRO HG2 H 2.032 0.009 1 74 8 15 PRO HG3 H 1.918 0.012 1 75 8 15 PRO HD2 H 3.926 0.005 1 76 8 15 PRO HD3 H 3.969 0.004 1 77 8 15 PRO C C 176.787 0.050 1 78 8 15 PRO CA C 66.443 0.048 1 79 8 15 PRO CB C 32.724 0.057 1 80 8 15 PRO CG C 27.235 0.050 1 81 9 16 HIS H H 8.172 0.027 1 82 9 16 HIS HA H 3.990 0.010 1 83 9 16 HIS HB2 H 3.044 0.002 1 84 9 16 HIS HB3 H 2.886 0.002 1 85 9 16 HIS C C 178.123 0.050 1 86 9 16 HIS CA C 60.827 0.088 1 87 9 16 HIS CB C 29.552 0.124 1 88 9 16 HIS N N 113.700 0.043 1 89 10 17 ASP H H 7.706 0.010 1 90 10 17 ASP HA H 4.369 0.019 1 91 10 17 ASP HB2 H 2.854 0.008 1 92 10 17 ASP HB3 H 2.486 0.003 1 93 10 17 ASP C C 179.100 0.050 1 94 10 17 ASP CA C 57.071 0.021 1 95 10 17 ASP CB C 39.529 0.079 1 96 10 17 ASP N N 120.665 0.050 1 97 11 18 ALA H H 8.896 0.007 1 98 11 18 ALA HA H 3.782 0.004 1 99 11 18 ALA HB H 1.513 0.006 1 100 11 18 ALA C C 178.260 0.050 1 101 11 18 ALA CA C 55.142 0.045 1 102 11 18 ALA CB C 18.293 0.041 1 103 11 18 ALA N N 123.686 0.022 1 104 12 19 GLN H H 8.431 0.005 1 105 12 19 GLN HA H 4.000 0.007 1 106 12 19 GLN HB2 H 2.117 0.016 1 107 12 19 GLN HB3 H 2.032 0.005 1 108 12 19 GLN HG2 H 2.357 0.004 1 109 12 19 GLN HG3 H 2.230 0.006 1 110 12 19 GLN C C 178.499 0.050 1 111 12 19 GLN CA C 60.102 0.038 1 112 12 19 GLN CB C 28.743 0.027 1 113 12 19 GLN CG C 34.517 0.031 1 114 12 19 GLN N N 117.521 0.019 1 115 13 20 GLU H H 7.234 0.005 1 116 13 20 GLU HA H 4.059 0.015 1 117 13 20 GLU HB2 H 2.036 0.010 1 118 13 20 GLU HB3 H 2.036 0.010 1 119 13 20 GLU HG2 H 2.279 0.030 1 120 13 20 GLU HG3 H 2.178 0.022 1 121 13 20 GLU C C 178.352 0.050 1 122 13 20 GLU CA C 59.079 0.027 1 123 13 20 GLU CB C 29.213 0.030 1 124 13 20 GLU CG C 36.010 0.035 1 125 13 20 GLU N N 118.578 0.028 1 126 14 21 LEU H H 7.582 0.005 1 127 14 21 LEU HA H 3.891 0.004 1 128 14 21 LEU HB2 H 1.531 0.010 1 129 14 21 LEU HB3 H 1.138 0.009 1 130 14 21 LEU HG H 1.409 0.023 1 131 14 21 LEU HD1 H 0.373 0.007 1 132 14 21 LEU HD2 H 0.159 0.007 1 133 14 21 LEU C C 180.773 0.050 1 134 14 21 LEU CA C 57.958 0.034 1 135 14 21 LEU CB C 41.715 0.018 1 136 14 21 LEU CG C 27.029 0.050 1 137 14 21 LEU CD1 C 23.123 0.050 1 138 14 21 LEU CD2 C 24.554 0.050 1 139 14 21 LEU N N 119.848 0.023 1 140 15 22 ILE H H 8.772 0.006 1 141 15 22 ILE HA H 3.924 0.005 1 142 15 22 ILE HB H 1.803 0.008 1 143 15 22 ILE HG12 H 1.586 0.010 1 144 15 22 ILE HG13 H 0.753 0.003 1 145 15 22 ILE HG2 H 0.894 0.005 1 146 15 22 ILE HD1 H 0.755 0.006 1 147 15 22 ILE C C 180.109 0.050 1 148 15 22 ILE CA C 64.663 0.019 1 149 15 22 ILE CB C 38.900 0.054 1 150 15 22 ILE CG1 C 28.877 0.050 1 151 15 22 ILE CG2 C 16.858 0.050 1 152 15 22 ILE CD1 C 15.682 0.050 1 153 15 22 ILE N N 122.392 0.026 1 154 16 23 ALA H H 7.808 0.005 1 155 16 23 ALA HA H 4.183 0.007 1 156 16 23 ALA HB H 1.527 0.007 1 157 16 23 ALA C C 179.100 0.050 1 158 16 23 ALA CA C 54.806 0.029 1 159 16 23 ALA CB C 17.646 0.026 1 160 16 23 ALA N N 123.856 0.019 1 161 17 24 ARG H H 7.280 0.006 1 162 17 24 ARG HA H 4.404 0.006 1 163 17 24 ARG HB2 H 2.168 0.005 1 164 17 24 ARG HB3 H 1.837 0.013 1 165 17 24 ARG HG2 H 1.690 0.002 1 166 17 24 ARG HG3 H 1.832 0.002 1 167 17 24 ARG HD2 H 3.135 0.010 1 168 17 24 ARG HD3 H 3.178 0.002 1 169 17 24 ARG C C 176.446 0.050 1 170 17 24 ARG CA C 56.015 0.027 1 171 17 24 ARG CB C 30.676 0.022 1 172 17 24 ARG CG C 27.635 0.050 1 173 17 24 ARG CD C 43.772 0.050 1 174 17 24 ARG N N 115.329 0.030 1 175 18 25 GLY H H 7.795 0.005 1 176 18 25 GLY HA2 H 4.509 0.005 1 177 18 25 GLY HA3 H 3.623 0.005 1 178 18 25 GLY C C 174.072 0.050 1 179 18 25 GLY CA C 45.218 0.020 1 180 18 25 GLY N N 107.395 0.013 1 181 19 26 ALA H H 7.980 0.009 1 182 19 26 ALA HA H 4.217 0.005 1 183 19 26 ALA HB H 0.893 0.007 1 184 19 26 ALA C C 176.261 0.050 1 185 19 26 ALA CA C 52.674 0.035 1 186 19 26 ALA CB C 19.411 0.041 1 187 19 26 ALA N N 123.197 0.041 1 188 20 27 LYS H H 7.589 0.008 1 189 20 27 LYS HA H 4.308 0.007 1 190 20 27 LYS HB2 H 1.604 0.007 1 191 20 27 LYS HB3 H 1.455 0.014 1 192 20 27 LYS HG2 H 1.291 0.011 1 193 20 27 LYS HG3 H 1.291 0.011 1 194 20 27 LYS HD2 H 1.559 0.008 1 195 20 27 LYS HD3 H 1.559 0.008 1 196 20 27 LYS HE2 H 2.812 0.002 1 197 20 27 LYS HE3 H 2.661 0.004 1 198 20 27 LYS C C 173.981 0.050 1 199 20 27 LYS CA C 53.820 0.084 1 200 20 27 LYS CB C 33.571 0.060 1 201 20 27 LYS CG C 23.786 0.050 1 202 20 27 LYS CD C 27.713 0.050 1 203 20 27 LYS CE C 41.740 0.030 1 204 20 27 LYS N N 118.629 0.035 1 205 21 28 LEU H H 8.812 0.007 1 206 21 28 LEU HA H 5.154 0.017 1 207 21 28 LEU HB2 H 1.664 0.013 1 208 21 28 LEU HB3 H 0.995 0.007 1 209 21 28 LEU HG H 1.313 0.011 1 210 21 28 LEU HD1 H 0.402 0.005 1 211 21 28 LEU HD2 H 0.655 0.014 1 212 21 28 LEU C C 174.076 0.050 1 213 21 28 LEU CA C 53.262 0.069 1 214 21 28 LEU CB C 44.350 0.028 1 215 21 28 LEU CG C 27.104 0.050 1 216 21 28 LEU CD2 C 23.487 0.050 1 217 21 28 LEU N N 126.686 0.043 1 218 22 29 ILE H H 9.416 0.006 1 219 22 29 ILE HA H 4.678 0.005 1 220 22 29 ILE HB H 1.618 0.007 1 221 22 29 ILE HG12 H 1.244 0.007 1 222 22 29 ILE HG13 H 1.244 0.007 1 223 22 29 ILE HG2 H 0.821 0.018 1 224 22 29 ILE HD1 H 0.675 0.016 1 225 22 29 ILE C C 173.136 0.050 1 226 22 29 ILE CA C 60.160 0.024 1 227 22 29 ILE CB C 39.842 0.048 1 228 22 29 ILE CG1 C 27.380 0.050 1 229 22 29 ILE CG2 C 18.379 0.050 1 230 22 29 ILE CD1 C 14.554 0.050 1 231 22 29 ILE N N 127.566 0.021 1 232 23 30 ASP H H 8.619 0.006 1 233 23 30 ASP HA H 3.806 0.010 1 234 23 30 ASP HB2 H 2.736 0.006 1 235 23 30 ASP HB3 H 2.477 0.007 1 236 23 30 ASP C C 176.042 0.050 1 237 23 30 ASP CA C 52.005 0.022 1 238 23 30 ASP CB C 42.984 0.048 1 239 23 30 ASP N N 129.217 0.023 1 240 24 31 ILE H H 7.877 0.004 1 241 24 31 ILE HA H 5.255 0.008 1 242 24 31 ILE HB H 2.051 0.007 1 243 24 31 ILE HG12 H 1.099 0.010 1 244 24 31 ILE HG13 H 1.099 0.010 1 245 24 31 ILE HG2 H 0.993 0.008 1 246 24 31 ILE HD1 H 0.650 0.005 1 247 24 31 ILE C C 178.920 0.050 1 248 24 31 ILE CA C 60.188 0.101 1 249 24 31 ILE CB C 38.015 0.079 1 250 24 31 ILE CG1 C 25.934 0.050 1 251 24 31 ILE CG2 C 18.442 0.050 1 252 24 31 ILE CD1 C 16.285 0.050 1 253 24 31 ILE N N 115.522 0.013 1 254 25 32 ARG H H 8.235 0.010 1 255 25 32 ARG HA H 4.170 0.007 1 256 25 32 ARG HB2 H 2.177 0.005 1 257 25 32 ARG HB3 H 2.037 0.011 1 258 25 32 ARG HG2 H 2.001 0.010 1 259 25 32 ARG HG3 H 1.879 0.011 1 260 25 32 ARG HD2 H 3.267 0.007 1 261 25 32 ARG HD3 H 2.919 0.006 1 262 25 32 ARG C C 171.756 0.050 1 263 25 32 ARG CA C 56.547 0.019 1 264 25 32 ARG CB C 30.897 0.026 1 265 25 32 ARG CG C 26.922 0.050 1 266 25 32 ARG CD C 44.606 0.036 1 267 25 32 ARG N N 124.317 0.055 1 268 26 33 ASP H H 7.730 0.005 1 269 26 33 ASP HA H 4.609 0.006 1 270 26 33 ASP HB2 H 2.913 0.006 1 271 26 33 ASP HB3 H 2.696 0.007 1 272 26 33 ASP C C 177.934 0.050 1 273 26 33 ASP CA C 54.398 0.076 1 274 26 33 ASP CB C 42.029 0.039 1 275 26 33 ASP N N 112.059 0.021 1 276 27 34 ALA H H 8.797 0.006 1 277 27 34 ALA HA H 3.959 0.007 1 278 27 34 ALA HB H 1.379 0.001 1 279 27 34 ALA C C 179.388 0.050 1 280 27 34 ALA CA C 55.829 0.062 1 281 27 34 ALA CB C 18.572 0.055 1 282 27 34 ALA N N 121.435 0.026 1 283 28 35 ASP H H 8.755 0.006 1 284 28 35 ASP HA H 4.314 0.004 1 285 28 35 ASP HB2 H 2.645 0.006 1 286 28 35 ASP HB3 H 2.645 0.006 1 287 28 35 ASP C C 178.738 0.050 1 288 28 35 ASP CA C 56.997 0.007 1 289 28 35 ASP CB C 39.811 0.014 1 290 28 35 ASP N N 114.759 0.017 1 291 29 36 GLU H H 7.446 0.005 1 292 29 36 GLU HA H 4.116 0.016 1 293 29 36 GLU HB2 H 2.354 0.009 1 294 29 36 GLU HB3 H 2.178 0.006 1 295 29 36 GLU HG2 H 2.464 0.011 1 296 29 36 GLU HG3 H 2.307 0.010 1 297 29 36 GLU C C 178.473 0.050 1 298 29 36 GLU CA C 58.928 0.026 1 299 29 36 GLU CB C 29.395 0.047 1 300 29 36 GLU CG C 36.984 0.038 1 301 29 36 GLU N N 119.562 0.020 1 302 30 37 TYR H H 7.545 0.006 1 303 30 37 TYR HA H 4.092 0.018 1 304 30 37 TYR HB2 H 2.953 0.006 1 305 30 37 TYR HB3 H 2.792 0.008 1 306 30 37 TYR C C 176.988 0.050 1 307 30 37 TYR CA C 60.931 0.004 1 308 30 37 TYR CB C 39.534 0.040 1 309 30 37 TYR N N 120.494 0.025 1 310 31 38 LEU H H 8.235 0.011 1 311 31 38 LEU HA H 3.916 0.005 1 312 31 38 LEU HB2 H 1.800 0.009 1 313 31 38 LEU HB3 H 1.664 0.006 1 314 31 38 LEU HG H 1.774 0.005 1 315 31 38 LEU HD1 H 0.915 0.003 1 316 31 38 LEU HD2 H 0.915 0.003 1 317 31 38 LEU C C 178.824 0.050 1 318 31 38 LEU CA C 57.444 0.007 1 319 31 38 LEU CB C 41.941 0.031 1 320 31 38 LEU CG C 27.149 0.050 1 321 31 38 LEU CD1 C 24.517 0.050 1 322 31 38 LEU CD2 C 23.984 0.050 1 323 31 38 LEU N N 118.227 0.064 1 324 32 39 ARG H H 7.133 0.007 1 325 32 39 ARG HA H 4.112 0.009 1 326 32 39 ARG HB2 H 1.937 0.006 1 327 32 39 ARG HB3 H 1.738 0.010 1 328 32 39 ARG HG2 H 1.839 0.005 1 329 32 39 ARG HG3 H 1.630 0.006 1 330 32 39 ARG HD2 H 3.265 0.003 1 331 32 39 ARG HD3 H 3.265 0.003 1 332 32 39 ARG C C 177.008 0.050 1 333 32 39 ARG CA C 59.366 0.031 1 334 32 39 ARG CB C 30.938 0.015 1 335 32 39 ARG CG C 28.031 0.050 1 336 32 39 ARG CD C 43.499 0.025 1 337 32 39 ARG N N 117.334 0.023 1 338 33 40 GLU H H 7.521 0.006 1 339 33 40 GLU HA H 4.893 0.008 1 340 33 40 GLU HB2 H 2.070 0.002 1 341 33 40 GLU HB3 H 1.983 0.009 1 342 33 40 GLU HG2 H 1.925 0.005 1 343 33 40 GLU HG3 H 1.844 0.004 1 344 33 40 GLU C C 173.503 0.050 1 345 33 40 GLU CA C 56.291 0.021 1 346 33 40 GLU CB C 32.248 0.060 1 347 33 40 GLU CG C 37.117 0.064 1 348 33 40 GLU N N 117.282 0.014 1 349 34 41 HIS H H 8.354 0.006 1 350 34 41 HIS HA H 4.627 0.005 1 351 34 41 HIS HB2 H 2.945 0.008 1 352 34 41 HIS HB3 H 2.721 0.006 1 353 34 41 HIS C C 171.950 0.050 1 354 34 41 HIS CA C 54.304 0.018 1 355 34 41 HIS CB C 30.712 0.017 1 356 34 41 HIS N N 117.828 0.041 1 357 35 42 ILE H H 10.032 0.010 1 358 35 42 ILE HA H 3.973 0.007 1 359 35 42 ILE HB H 1.165 0.002 1 360 35 42 ILE HG12 H -0.604 0.009 1 361 35 42 ILE HG13 H 0.946 0.006 1 362 35 42 ILE HG2 H 0.085 0.134 1 363 35 42 ILE HD1 H -0.900 0.001 1 364 35 42 ILE CA C 60.500 0.050 1 365 35 42 ILE CB C 38.822 0.027 1 366 35 42 ILE N N 126.965 0.042 1 367 36 43 PRO HA H 4.033 0.013 1 368 36 43 PRO HB2 H 2.319 0.005 1 369 36 43 PRO HB3 H 1.966 0.009 1 370 36 43 PRO HG2 H 2.132 0.010 1 371 36 43 PRO HG3 H 1.671 0.006 1 372 36 43 PRO HD2 H 3.975 0.002 1 373 36 43 PRO HD3 H 3.797 0.001 1 374 36 43 PRO C C 177.308 0.050 1 375 36 43 PRO CA C 66.191 0.017 1 376 36 43 PRO CB C 31.701 0.045 1 377 36 43 PRO CG C 27.805 0.050 1 378 36 43 PRO CD C 51.669 0.029 1 379 37 44 GLU H H 8.625 0.007 1 380 37 44 GLU HA H 4.083 0.005 1 381 37 44 GLU HB2 H 2.163 0.008 1 382 37 44 GLU HB3 H 1.904 0.006 1 383 37 44 GLU HG2 H 2.328 0.009 1 384 37 44 GLU HG3 H 2.208 0.013 1 385 37 44 GLU C C 176.274 0.050 1 386 37 44 GLU CA C 58.285 0.034 1 387 37 44 GLU CB C 28.895 0.027 1 388 37 44 GLU CG C 37.611 0.064 1 389 37 44 GLU N N 113.735 0.014 1 390 38 45 ALA H H 8.160 0.006 1 391 38 45 ALA HA H 4.484 0.008 1 392 38 45 ALA HB H 1.590 0.003 1 393 38 45 ALA C C 178.043 0.050 1 394 38 45 ALA CA C 52.385 0.016 1 395 38 45 ALA CB C 21.151 0.033 1 396 38 45 ALA N N 122.325 0.023 1 397 39 46 ASP H H 9.095 0.007 1 398 39 46 ASP HA H 4.856 0.007 1 399 39 46 ASP HB2 H 2.409 0.001 1 400 39 46 ASP HB3 H 2.355 0.004 1 401 39 46 ASP C C 174.077 0.050 1 402 39 46 ASP CA C 53.498 0.024 1 403 39 46 ASP CB C 45.176 0.056 1 404 39 46 ASP N N 123.726 0.031 1 405 40 47 LEU H H 8.199 0.007 1 406 40 47 LEU HA H 4.339 0.006 1 407 40 47 LEU HB2 H 1.129 0.009 1 408 40 47 LEU HB3 H -0.326 0.014 1 409 40 47 LEU HG H 1.041 0.002 1 410 40 47 LEU HD1 H 0.509 0.007 1 411 40 47 LEU HD2 H 0.438 0.009 1 412 40 47 LEU C C 176.159 0.050 1 413 40 47 LEU CA C 54.766 0.036 1 414 40 47 LEU CB C 41.988 0.049 1 415 40 47 LEU CG C 27.791 0.050 1 416 40 47 LEU CD1 C 21.400 0.050 1 417 40 47 LEU CD2 C 25.726 0.050 1 418 40 47 LEU N N 123.111 0.050 1 419 41 48 ALA H H 8.705 0.005 1 420 41 48 ALA HA H 4.430 0.004 1 421 41 48 ALA HB H 1.006 0.008 1 422 41 48 ALA CA C 49.844 0.028 1 423 41 48 ALA CB C 18.765 0.050 1 424 41 48 ALA N N 130.678 0.042 1 425 42 49 PRO HA H 4.133 0.004 1 426 42 49 PRO HB2 H 2.399 0.003 1 427 42 49 PRO HB3 H 1.655 0.006 1 428 42 49 PRO HG2 H 2.068 0.007 1 429 42 49 PRO HG3 H 2.208 0.008 1 430 42 49 PRO HD2 H 3.455 0.005 1 431 42 49 PRO HD3 H 3.292 0.006 1 432 42 49 PRO C C 178.946 0.050 1 433 42 49 PRO CA C 62.119 0.017 1 434 42 49 PRO CB C 33.383 0.066 1 435 42 49 PRO CG C 27.337 0.050 1 436 42 49 PRO CD C 50.408 0.031 1 437 43 50 LEU H H 8.330 0.005 1 438 43 50 LEU HA H 3.881 0.009 1 439 43 50 LEU HB2 H 1.897 0.005 1 440 43 50 LEU HB3 H 1.406 0.010 1 441 43 50 LEU HG H 1.647 0.006 1 442 43 50 LEU HD1 H 0.693 0.007 1 443 43 50 LEU HD2 H 0.735 0.013 1 444 43 50 LEU C C 176.869 0.050 1 445 43 50 LEU CA C 58.639 0.017 1 446 43 50 LEU CB C 41.848 0.072 1 447 43 50 LEU CG C 26.107 0.050 1 448 43 50 LEU CD1 C 22.730 0.050 1 449 43 50 LEU CD2 C 22.730 0.050 1 450 43 50 LEU N N 124.604 0.046 1 451 44 51 SER H H 8.553 0.006 1 452 44 51 SER HA H 4.147 0.006 1 453 44 51 SER HB2 H 3.815 0.001 1 454 44 51 SER HB3 H 3.888 0.002 1 455 44 51 SER C C 177.107 0.050 1 456 44 51 SER CA C 61.043 0.110 1 457 44 51 SER CB C 61.765 0.035 1 458 44 51 SER N N 110.167 0.015 1 459 45 52 VAL H H 7.181 0.004 1 460 45 52 VAL HA H 3.825 0.005 1 461 45 52 VAL HB H 2.184 0.008 1 462 45 52 VAL HG1 H 0.972 0.004 1 463 45 52 VAL HG2 H 0.912 0.007 1 464 45 52 VAL C C 178.328 0.050 1 465 45 52 VAL CA C 65.576 0.011 1 466 45 52 VAL CB C 31.889 0.027 1 467 45 52 VAL CG1 C 22.205 0.050 1 468 45 52 VAL CG2 C 20.266 0.050 1 469 45 52 VAL N N 123.549 0.027 1 470 46 53 LEU H H 8.040 0.005 1 471 46 53 LEU HA H 3.826 0.004 1 472 46 53 LEU HB2 H 2.009 0.006 1 473 46 53 LEU HB3 H 1.178 0.009 1 474 46 53 LEU HG H 1.614 0.008 1 475 46 53 LEU HD1 H 0.757 0.001 1 476 46 53 LEU HD2 H 0.713 0.004 1 477 46 53 LEU C C 179.996 0.050 1 478 46 53 LEU CA C 57.602 0.019 1 479 46 53 LEU CB C 41.691 0.028 1 480 46 53 LEU CD1 C 26.581 0.050 1 481 46 53 LEU CD2 C 23.612 0.050 1 482 46 53 LEU N N 120.336 0.016 1 483 47 54 GLU H H 8.567 0.005 1 484 47 54 GLU HA H 3.820 0.005 1 485 47 54 GLU HB2 H 1.948 0.009 1 486 47 54 GLU HB3 H 2.028 0.009 1 487 47 54 GLU HG2 H 2.353 0.002 1 488 47 54 GLU HG3 H 1.958 0.002 1 489 47 54 GLU C C 177.029 0.050 1 490 47 54 GLU CA C 59.317 0.030 1 491 47 54 GLU CB C 30.526 0.063 1 492 47 54 GLU CG C 37.493 0.038 1 493 47 54 GLU N N 115.713 0.014 1 494 48 55 GLN H H 7.472 0.006 1 495 48 55 GLN HA H 4.281 0.008 1 496 48 55 GLN HB2 H 2.157 0.004 1 497 48 55 GLN HB3 H 2.157 0.004 1 498 48 55 GLN HG2 H 2.499 0.004 1 499 48 55 GLN HG3 H 2.375 0.004 1 500 48 55 GLN C C 177.605 0.050 1 501 48 55 GLN CA C 57.827 0.032 1 502 48 55 GLN CB C 29.985 0.078 1 503 48 55 GLN CG C 33.874 0.025 1 504 48 55 GLN N N 116.740 0.016 1 505 49 56 SER H H 8.657 0.008 1 506 49 56 SER HA H 4.648 0.003 1 507 49 56 SER HB2 H 3.929 0.010 1 508 49 56 SER HB3 H 3.779 0.003 1 509 49 56 SER C C 174.859 0.050 1 510 49 56 SER CA C 58.406 0.030 1 511 49 56 SER CB C 64.758 0.040 1 512 49 56 SER N N 111.004 0.012 1 513 50 57 GLY H H 7.846 0.008 1 514 50 57 GLY HA2 H 4.232 0.006 1 515 50 57 GLY HA3 H 3.841 0.005 1 516 50 57 GLY C C 172.398 0.050 1 517 50 57 GLY CA C 44.444 0.023 1 518 50 57 GLY N N 110.839 0.011 1 519 51 58 LEU H H 8.647 0.006 1 520 51 58 LEU HA H 4.244 0.009 1 521 51 58 LEU HB2 H 1.677 0.007 1 522 51 58 LEU HB3 H 1.232 0.005 1 523 51 58 LEU HG H 1.544 0.006 1 524 51 58 LEU HD1 H 0.791 0.005 1 525 51 58 LEU HD2 H 0.872 0.007 1 526 51 58 LEU CA C 52.593 0.012 1 527 51 58 LEU CB C 43.381 0.019 1 528 51 58 LEU N N 121.009 0.012 1 529 52 59 PRO HA H 4.349 0.013 1 530 52 59 PRO HB2 H 2.408 0.008 1 531 52 59 PRO HB3 H 1.719 0.011 1 532 52 59 PRO HG2 H 2.017 0.004 1 533 52 59 PRO HG3 H 2.017 0.004 1 534 52 59 PRO HD2 H 3.369 0.002 1 535 52 59 PRO HD3 H 4.096 0.002 1 536 52 59 PRO C C 177.247 0.050 1 537 52 59 PRO CA C 62.980 0.011 1 538 52 59 PRO CB C 32.423 0.049 1 539 52 59 PRO CG C 27.417 0.050 1 540 52 59 PRO CD C 50.875 0.015 1 541 53 60 ALA H H 8.643 0.007 1 542 53 60 ALA HA H 3.870 0.004 1 543 53 60 ALA HB H 1.426 0.005 1 544 53 60 ALA C C 180.484 0.050 1 545 53 60 ALA CA C 55.829 0.085 1 546 53 60 ALA CB C 18.248 0.045 1 547 53 60 ALA N N 126.595 0.022 1 548 54 61 LYS H H 8.442 0.007 1 549 54 61 LYS HA H 4.167 0.005 1 550 54 61 LYS HB2 H 1.871 0.008 1 551 54 61 LYS HB3 H 1.769 0.008 1 552 54 61 LYS HG2 H 1.399 0.012 1 553 54 61 LYS HG3 H 1.280 0.006 1 554 54 61 LYS HD2 H 1.819 0.003 1 555 54 61 LYS HD3 H 1.658 0.012 1 556 54 61 LYS HE2 H 2.916 0.007 1 557 54 61 LYS HE3 H 2.916 0.007 1 558 54 61 LYS C C 176.704 0.050 1 559 54 61 LYS CA C 57.893 0.018 1 560 54 61 LYS CB C 31.892 0.036 1 561 54 61 LYS CG C 24.785 0.050 1 562 54 61 LYS CD C 29.228 0.050 1 563 54 61 LYS CE C 41.875 0.089 1 564 54 61 LYS N N 113.898 0.016 1 565 55 62 LEU H H 7.805 0.005 1 566 55 62 LEU HA H 4.308 0.004 1 567 55 62 LEU HB2 H 1.715 0.011 1 568 55 62 LEU HB3 H 1.524 0.014 1 569 55 62 LEU HG H 1.452 0.012 1 570 55 62 LEU HD1 H 0.783 0.005 1 571 55 62 LEU HD2 H 0.710 0.007 1 572 55 62 LEU C C 174.589 0.050 1 573 55 62 LEU CA C 54.003 0.026 1 574 55 62 LEU CB C 41.649 0.044 1 575 55 62 LEU CG C 27.424 0.050 1 576 55 62 LEU CD1 C 25.165 0.050 1 577 55 62 LEU CD2 C 22.953 0.050 1 578 55 62 LEU N N 117.932 0.022 1 579 56 63 ARG H H 6.971 0.007 1 580 56 63 ARG HA H 4.006 0.005 1 581 56 63 ARG HB2 H 1.732 0.003 1 582 56 63 ARG HB3 H 1.769 0.005 1 583 56 63 ARG HG2 H 1.700 0.005 1 584 56 63 ARG HG3 H 1.485 0.005 1 585 56 63 ARG HD2 H 3.122 0.004 1 586 56 63 ARG HD3 H 3.196 0.002 1 587 56 63 ARG C C 175.542 0.050 1 588 56 63 ARG CA C 57.428 0.018 1 589 56 63 ARG CB C 29.651 0.025 1 590 56 63 ARG CG C 27.816 0.050 1 591 56 63 ARG CD C 43.533 0.050 1 592 56 63 ARG N N 116.873 0.029 1 593 57 64 HIS H H 7.281 0.007 1 594 57 64 HIS HA H 4.596 0.006 1 595 57 64 HIS HB2 H 2.878 0.006 1 596 57 64 HIS HB3 H 2.998 0.015 1 597 57 64 HIS C C 173.855 0.050 1 598 57 64 HIS CA C 55.780 0.027 1 599 57 64 HIS CB C 33.878 0.102 1 600 57 64 HIS N N 122.622 0.055 1 601 58 65 GLU H H 7.626 0.036 1 602 58 65 GLU HA H 4.052 0.006 1 603 58 65 GLU HB2 H 2.033 0.006 1 604 58 65 GLU HB3 H 1.884 0.005 1 605 58 65 GLU HG2 H 2.230 0.013 1 606 58 65 GLU HG3 H 2.230 0.013 1 607 58 65 GLU C C 176.762 0.050 1 608 58 65 GLU CA C 59.634 0.037 1 609 58 65 GLU CB C 29.931 0.042 1 610 58 65 GLU CG C 36.959 0.089 1 611 58 65 GLU N N 120.479 0.038 1 612 59 66 GLN H H 8.560 0.020 1 613 59 66 GLN HA H 5.479 0.007 1 614 59 66 GLN HB2 H 2.184 0.012 1 615 59 66 GLN HB3 H 1.747 0.006 1 616 59 66 GLN HG2 H 2.519 0.006 1 617 59 66 GLN HG3 H 2.374 0.005 1 618 59 66 GLN C C 174.322 0.050 1 619 59 66 GLN CA C 55.486 0.011 1 620 59 66 GLN CB C 33.151 0.050 1 621 59 66 GLN CG C 34.848 0.033 1 622 59 66 GLN N N 118.110 0.085 1 623 60 67 ILE H H 8.735 0.008 1 624 60 67 ILE HA H 4.531 0.005 1 625 60 67 ILE HB H 1.223 0.006 1 626 60 67 ILE HG12 H 1.423 0.007 1 627 60 67 ILE HG13 H 0.833 0.010 1 628 60 67 ILE HG2 H -0.056 0.004 1 629 60 67 ILE HD1 H 0.832 0.007 1 630 60 67 ILE C C 173.352 0.050 1 631 60 67 ILE CA C 59.794 0.048 1 632 60 67 ILE CB C 43.188 0.071 1 633 60 67 ILE CG1 C 27.857 0.050 1 634 60 67 ILE CG2 C 17.131 0.050 1 635 60 67 ILE CD1 C 14.985 0.050 1 636 60 67 ILE N N 122.789 0.012 1 637 61 68 ILE H H 9.057 0.006 1 638 61 68 ILE HA H 5.002 0.013 1 639 61 68 ILE HB H 1.688 0.009 1 640 61 68 ILE HG12 H 1.460 0.010 1 641 61 68 ILE HG13 H 0.704 0.014 1 642 61 68 ILE HG2 H 0.649 0.010 1 643 61 68 ILE HD1 H 0.641 0.007 1 644 61 68 ILE C C 175.195 0.050 1 645 61 68 ILE CA C 58.419 0.076 1 646 61 68 ILE CB C 40.270 0.068 1 647 61 68 ILE CG1 C 26.654 0.050 1 648 61 68 ILE CG2 C 18.154 0.050 1 649 61 68 ILE CD1 C 15.840 0.050 1 650 61 68 ILE N N 125.871 0.013 1 651 62 69 PHE H H 8.977 0.005 1 652 62 69 PHE HA H 5.810 0.004 1 653 62 69 PHE HB2 H 2.855 0.008 1 654 62 69 PHE HB3 H 2.720 0.005 1 655 62 69 PHE C C 176.135 0.050 1 656 62 69 PHE CA C 56.960 0.047 1 657 62 69 PHE CB C 43.352 0.009 1 658 62 69 PHE N N 123.742 0.022 1 659 63 70 HIS H H 9.298 0.006 1 660 63 70 HIS HA H 5.979 0.005 1 661 63 70 HIS HB2 H 3.226 0.005 1 662 63 70 HIS HB3 H 2.704 0.004 1 663 63 70 HIS C C 171.108 0.050 1 664 63 70 HIS CA C 54.115 0.019 1 665 63 70 HIS CB C 36.861 0.058 1 666 63 70 HIS N N 116.939 0.028 1 667 64 71 CYS H H 8.156 0.006 1 668 64 71 CYS HA H 5.044 0.005 1 669 64 71 CYS HB2 H 3.643 0.013 1 670 64 71 CYS HB3 H 2.522 0.006 1 671 64 71 CYS C C 177.438 0.050 1 672 64 71 CYS CA C 56.886 0.012 1 673 64 71 CYS CB C 29.425 0.050 1 674 64 71 CYS N N 119.251 0.021 1 675 65 72 GLN H H 8.937 0.013 1 676 65 72 GLN HA H 4.220 0.011 1 677 65 72 GLN HB2 H 2.521 0.067 1 678 65 72 GLN HB3 H 2.304 0.019 1 679 65 72 GLN HG2 H 2.572 0.002 1 680 65 72 GLN HG3 H 2.318 0.007 1 681 65 72 GLN C C 174.440 0.050 1 682 65 72 GLN CA C 59.788 0.041 1 683 65 72 GLN CB C 29.370 0.050 1 684 65 72 GLN CG C 33.061 0.028 1 685 65 72 GLN N N 125.627 0.047 1 686 66 73 ALA H H 9.024 0.005 1 687 66 73 ALA HA H 5.115 0.005 1 688 66 73 ALA HB H 1.503 0.006 1 689 66 73 ALA C C 177.625 0.050 1 690 66 73 ALA CA C 50.744 0.012 1 691 66 73 ALA CB C 20.658 0.033 1 692 66 73 ALA N N 118.880 0.023 1 693 67 74 GLY H H 8.845 0.011 1 694 67 74 GLY HA2 H 4.530 0.012 1 695 67 74 GLY HA3 H 3.973 0.016 1 696 67 74 GLY C C 174.810 0.050 1 697 67 74 GLY CA C 45.642 0.554 1 698 67 74 GLY N N 112.878 0.019 1 699 68 75 LYS H H 7.936 0.010 1 700 68 75 LYS HA H 4.158 0.009 1 701 68 75 LYS HB2 H 1.973 0.006 1 702 68 75 LYS HB3 H 1.973 0.006 1 703 68 75 LYS HG2 H 1.442 0.006 1 704 68 75 LYS HG3 H 1.442 0.006 1 705 68 75 LYS HD2 H 1.659 0.001 1 706 68 75 LYS HD3 H 1.659 0.001 1 707 68 75 LYS HE2 H 2.966 0.004 1 708 68 75 LYS HE3 H 2.966 0.004 1 709 68 75 LYS C C 177.939 0.050 1 710 68 75 LYS CA C 58.811 0.016 1 711 68 75 LYS CB C 32.796 0.111 1 712 68 75 LYS CE C 42.031 0.050 1 713 68 75 LYS N N 120.133 0.054 1 714 69 76 ARG H H 8.981 0.009 1 715 69 76 ARG HA H 4.217 0.006 1 716 69 76 ARG HB2 H 1.915 0.012 1 717 69 76 ARG HB3 H 2.216 0.008 1 718 69 76 ARG HG2 H 1.802 0.002 1 719 69 76 ARG HG3 H 1.583 0.001 1 720 69 76 ARG HD2 H 3.252 0.002 1 721 69 76 ARG HD3 H 3.066 0.001 1 722 69 76 ARG C C 180.944 0.050 1 723 69 76 ARG CA C 60.010 0.050 1 724 69 76 ARG CB C 30.974 0.012 1 725 69 76 ARG CG C 27.602 0.050 1 726 69 76 ARG CD C 44.061 0.070 1 727 69 76 ARG N N 125.804 0.045 1 728 70 77 THR H H 10.382 0.007 1 729 70 77 THR HA H 3.607 0.005 1 730 70 77 THR HB H 4.101 0.011 1 731 70 77 THR HG2 H 1.140 0.008 1 732 70 77 THR C C 176.434 0.050 1 733 70 77 THR CA C 65.914 0.060 1 734 70 77 THR CB C 68.169 0.053 1 735 70 77 THR CG2 C 24.544 0.050 1 736 70 77 THR N N 116.681 0.053 1 737 71 78 SER H H 7.346 0.005 1 738 71 78 SER HA H 3.993 0.013 1 739 71 78 SER HB2 H 4.201 0.010 1 740 71 78 SER HB3 H 4.201 0.010 1 741 71 78 SER C C 177.594 0.050 1 742 71 78 SER CA C 62.500 0.062 1 743 71 78 SER N N 113.046 0.024 1 744 72 79 ASN H H 8.078 0.008 1 745 72 79 ASN HA H 4.598 0.003 1 746 72 79 ASN HB2 H 2.805 0.013 1 747 72 79 ASN HB3 H 2.879 0.009 1 748 72 79 ASN C C 175.595 0.050 1 749 72 79 ASN CA C 55.147 0.076 1 750 72 79 ASN CB C 38.821 0.040 1 751 72 79 ASN N N 117.540 0.028 1 752 73 80 ASN H H 7.290 0.007 1 753 73 80 ASN HA H 5.159 0.003 1 754 73 80 ASN HB2 H 2.652 0.005 1 755 73 80 ASN HB3 H 2.317 0.006 1 756 73 80 ASN C C 174.375 0.050 1 757 73 80 ASN CA C 52.976 0.031 1 758 73 80 ASN CB C 39.862 0.019 1 759 73 80 ASN N N 114.869 0.059 1 760 74 81 ALA H H 7.105 0.005 1 761 74 81 ALA HA H 3.721 0.004 1 762 74 81 ALA HB H 1.499 0.004 1 763 74 81 ALA C C 177.908 0.050 1 764 74 81 ALA CA C 57.085 0.040 1 765 74 81 ALA CB C 19.427 0.052 1 766 74 81 ALA N N 124.647 0.014 1 767 75 82 ASP H H 8.403 0.007 1 768 75 82 ASP HA H 4.250 0.007 1 769 75 82 ASP HB2 H 2.608 0.010 1 770 75 82 ASP HB3 H 2.555 0.010 1 771 75 82 ASP C C 179.100 0.050 1 772 75 82 ASP CA C 57.236 0.029 1 773 75 82 ASP CB C 39.783 0.022 1 774 75 82 ASP N N 114.917 0.018 1 775 76 83 LYS H H 7.652 0.008 1 776 76 83 LYS HA H 4.053 0.007 1 777 76 83 LYS HB2 H 1.833 0.010 1 778 76 83 LYS HB3 H 1.698 0.009 1 779 76 83 LYS HG2 H 1.463 0.003 1 780 76 83 LYS HG3 H 1.362 0.003 1 781 76 83 LYS HD2 H 1.673 0.009 1 782 76 83 LYS HD3 H 1.673 0.009 1 783 76 83 LYS HE2 H 2.945 0.004 1 784 76 83 LYS HE3 H 2.945 0.004 1 785 76 83 LYS C C 178.832 0.050 1 786 76 83 LYS CA C 58.864 0.024 1 787 76 83 LYS CB C 32.423 0.052 1 788 76 83 LYS CG C 24.527 0.050 1 789 76 83 LYS CD C 29.322 0.050 1 790 76 83 LYS CE C 41.575 0.008 1 791 76 83 LYS N N 121.888 0.017 1 792 77 84 LEU H H 8.146 0.008 1 793 77 84 LEU HA H 3.557 0.003 1 794 77 84 LEU HB2 H 1.553 0.012 1 795 77 84 LEU HB3 H 0.671 0.008 1 796 77 84 LEU HG H 1.362 0.012 1 797 77 84 LEU HD1 H 0.310 0.004 1 798 77 84 LEU HD2 H -0.202 0.004 1 799 77 84 LEU C C 178.068 0.050 1 800 77 84 LEU CA C 57.692 0.012 1 801 77 84 LEU CB C 40.077 0.040 1 802 77 84 LEU CG C 25.746 0.050 1 803 77 84 LEU CD2 C 20.722 0.050 1 804 77 84 LEU N N 118.644 0.034 1 805 78 85 ALA H H 8.136 0.006 1 806 78 85 ALA HA H 3.990 0.004 1 807 78 85 ALA HB H 1.430 0.003 1 808 78 85 ALA C C 179.542 0.050 1 809 78 85 ALA CA C 54.937 0.063 1 810 78 85 ALA CB C 18.080 0.030 1 811 78 85 ALA N N 119.668 0.034 1 812 79 86 ALA H H 7.319 0.008 1 813 79 86 ALA HA H 4.139 0.004 1 814 79 86 ALA HB H 1.475 0.004 1 815 79 86 ALA C C 180.800 0.050 1 816 79 86 ALA CA C 54.571 0.029 1 817 79 86 ALA CB C 18.268 0.031 1 818 79 86 ALA N N 118.918 0.029 1 819 80 87 ILE H H 8.227 0.008 1 820 80 87 ILE HA H 3.801 0.007 1 821 80 87 ILE HB H 1.813 0.013 1 822 80 87 ILE HG12 H 1.806 0.008 1 823 80 87 ILE HG13 H 1.077 0.012 1 824 80 87 ILE HG2 H 0.875 0.019 1 825 80 87 ILE HD1 H 0.574 0.004 1 826 80 87 ILE C C 177.302 0.050 1 827 80 87 ILE CA C 64.252 0.026 1 828 80 87 ILE CB C 39.115 0.025 1 829 80 87 ILE CG1 C 29.635 0.050 1 830 80 87 ILE CG2 C 18.190 0.050 1 831 80 87 ILE CD1 C 14.418 0.050 1 832 80 87 ILE N N 118.438 0.038 1 833 81 88 ALA H H 7.913 0.004 1 834 81 88 ALA HA H 4.466 0.004 1 835 81 88 ALA HB H 1.548 0.003 1 836 81 88 ALA C C 176.153 0.050 1 837 81 88 ALA CA C 51.404 0.042 1 838 81 88 ALA CB C 20.200 0.037 1 839 81 88 ALA N N 117.917 0.017 1 840 82 89 ALA H H 7.223 0.005 1 841 82 89 ALA HA H 4.457 0.006 1 842 82 89 ALA HB H 1.446 0.002 1 843 82 89 ALA CA C 52.276 0.007 1 844 82 89 ALA CB C 17.243 0.050 1 845 82 89 ALA N N 124.086 0.011 1 846 83 90 PRO HA H 4.692 0.005 1 847 83 90 PRO HB2 H 2.478 0.003 1 848 83 90 PRO HB3 H 1.986 0.003 1 849 83 90 PRO HG2 H 1.923 0.019 1 850 83 90 PRO HG3 H 1.670 0.004 1 851 83 90 PRO HD2 H 3.504 0.007 1 852 83 90 PRO HD3 H 3.419 0.003 1 853 83 90 PRO C C 175.169 0.050 1 854 83 90 PRO CA C 63.767 0.012 1 855 83 90 PRO CB C 32.624 0.024 1 856 83 90 PRO CG C 24.237 0.050 1 857 83 90 PRO CD C 49.646 0.029 1 858 84 91 ALA H H 8.528 0.007 1 859 84 91 ALA HA H 4.138 0.006 1 860 84 91 ALA HB H 1.347 0.005 1 861 84 91 ALA C C 176.494 0.050 1 862 84 91 ALA CA C 53.432 0.049 1 863 84 91 ALA CB C 19.719 0.055 1 864 84 91 ALA N N 127.741 0.027 1 865 85 92 GLU H H 8.166 0.006 1 866 85 92 GLU HA H 4.228 0.007 1 867 85 92 GLU HB2 H 2.157 0.008 1 868 85 92 GLU HB3 H 1.926 0.009 1 869 85 92 GLU HG2 H 2.154 0.006 1 870 85 92 GLU HG3 H 1.935 0.002 1 871 85 92 GLU C C 175.094 0.050 1 872 85 92 GLU CA C 56.444 0.014 1 873 85 92 GLU CB C 30.803 0.041 1 874 85 92 GLU CG C 36.764 0.048 1 875 85 92 GLU N N 121.634 0.031 1 876 86 93 ILE H H 7.925 0.007 1 877 86 93 ILE HA H 5.269 0.005 1 878 86 93 ILE HB H 1.677 0.004 1 879 86 93 ILE HG12 H 1.472 0.003 1 880 86 93 ILE HG13 H 0.896 0.003 1 881 86 93 ILE HG2 H 0.905 0.016 1 882 86 93 ILE HD1 H 0.818 0.006 1 883 86 93 ILE C C 174.463 0.050 1 884 86 93 ILE CA C 59.329 0.053 1 885 86 93 ILE CB C 40.546 0.052 1 886 86 93 ILE CG1 C 27.201 0.050 1 887 86 93 ILE CG2 C 19.655 0.050 1 888 86 93 ILE CD1 C 16.021 0.050 1 889 86 93 ILE N N 122.543 0.047 1 890 87 94 PHE H H 9.050 0.006 1 891 87 94 PHE HA H 5.428 0.012 1 892 87 94 PHE HB2 H 2.883 0.010 1 893 87 94 PHE HB3 H 2.644 0.007 1 894 87 94 PHE HD1 H 6.965 0.001 1 895 87 94 PHE HD2 H 6.965 0.001 1 896 87 94 PHE C C 174.450 0.050 1 897 87 94 PHE CA C 55.029 0.011 1 898 87 94 PHE CB C 43.626 0.061 1 899 87 94 PHE N N 122.457 0.053 1 900 88 95 LEU H H 8.824 0.008 1 901 88 95 LEU HA H 5.358 0.006 1 902 88 95 LEU HB2 H 1.916 0.010 1 903 88 95 LEU HB3 H 1.395 0.007 1 904 88 95 LEU HG H 1.619 0.004 1 905 88 95 LEU HD1 H 0.793 0.003 1 906 88 95 LEU HD2 H 0.863 0.004 1 907 88 95 LEU C C 176.627 0.050 1 908 88 95 LEU CA C 52.654 0.031 1 909 88 95 LEU CB C 43.094 0.079 1 910 88 95 LEU CD1 C 25.452 0.050 1 911 88 95 LEU CD2 C 23.929 0.050 1 912 88 95 LEU N N 119.959 0.028 1 913 89 96 LEU H H 8.293 0.006 1 914 89 96 LEU HA H 4.432 0.005 1 915 89 96 LEU HB2 H 2.066 0.007 1 916 89 96 LEU HB3 H 0.966 0.020 1 917 89 96 LEU HG H 1.638 0.004 1 918 89 96 LEU HD1 H 0.512 0.005 1 919 89 96 LEU HD2 H 0.883 0.009 1 920 89 96 LEU C C 176.693 0.050 1 921 89 96 LEU CA C 55.385 0.014 1 922 89 96 LEU CB C 43.537 0.077 1 923 89 96 LEU N N 124.096 0.036 1 924 90 97 GLU H H 9.394 0.007 1 925 90 97 GLU HA H 3.895 0.009 1 926 90 97 GLU HB2 H 1.965 0.005 1 927 90 97 GLU HB3 H 1.739 0.009 1 928 90 97 GLU HG2 H 2.042 0.010 1 929 90 97 GLU HG3 H 2.101 0.001 1 930 90 97 GLU C C 175.199 0.050 1 931 90 97 GLU CA C 58.586 0.013 1 932 90 97 GLU CB C 30.831 0.086 1 933 90 97 GLU CG C 36.026 0.065 1 934 90 97 GLU N N 102.942 0.304 1 935 91 98 ASP H H 9.210 0.006 1 936 91 98 ASP HA H 4.184 0.008 1 937 91 98 ASP HB2 H 2.969 0.003 1 938 91 98 ASP HB3 H 2.929 0.010 1 939 91 98 ASP C C 176.159 0.050 1 940 91 98 ASP CA C 55.814 0.049 1 941 91 98 ASP CB C 39.033 0.050 1 942 91 98 ASP N N 120.515 0.032 1 943 92 99 GLY H H 7.902 0.007 1 944 92 99 GLY HA2 H 3.777 0.012 1 945 92 99 GLY HA3 H 3.746 0.005 1 946 92 99 GLY C C 172.980 0.050 1 947 92 99 GLY CA C 46.946 0.008 1 948 92 99 GLY N N 104.313 0.041 1 949 93 100 ILE H H 8.129 0.007 1 950 93 100 ILE HA H 3.902 0.005 1 951 93 100 ILE HB H 1.502 0.009 1 952 93 100 ILE HG12 H 1.179 0.010 1 953 93 100 ILE HG13 H 1.157 0.007 1 954 93 100 ILE HG2 H 1.261 0.005 1 955 93 100 ILE HD1 H 0.766 0.005 1 956 93 100 ILE C C 176.528 0.050 1 957 93 100 ILE CA C 63.908 0.034 1 958 93 100 ILE CB C 38.416 0.027 1 959 93 100 ILE CG1 C 29.896 0.050 1 960 93 100 ILE CG2 C 17.095 0.050 1 961 93 100 ILE CD1 C 14.957 0.050 1 962 93 100 ILE N N 121.445 0.033 1 963 94 101 ASP H H 9.161 0.006 1 964 94 101 ASP HA H 4.436 0.012 1 965 94 101 ASP HB2 H 3.077 0.012 1 966 94 101 ASP HB3 H 2.681 0.004 1 967 94 101 ASP C C 180.174 0.050 1 968 94 101 ASP CA C 58.351 0.029 1 969 94 101 ASP CB C 39.223 0.040 1 970 94 101 ASP N N 126.304 0.027 1 971 95 102 GLY H H 8.080 0.008 1 972 95 102 GLY HA2 H 3.931 0.012 1 973 95 102 GLY HA3 H 3.765 0.006 1 974 95 102 GLY C C 176.108 0.050 1 975 95 102 GLY CA C 46.873 0.015 1 976 95 102 GLY N N 110.690 0.052 1 977 96 103 TRP H H 8.007 0.006 1 978 96 103 TRP HA H 3.795 0.008 1 979 96 103 TRP HB2 H 3.655 0.006 1 980 96 103 TRP HB3 H 2.901 0.004 1 981 96 103 TRP HE1 H 10.456 0.010 1 982 96 103 TRP C C 177.058 0.050 1 983 96 103 TRP CA C 61.633 0.012 1 984 96 103 TRP CB C 29.512 0.044 1 985 96 103 TRP N N 126.965 0.017 1 986 96 103 TRP NE1 N 133.402 0.000 1 987 97 104 LYS H H 8.696 0.006 1 988 97 104 LYS HA H 4.090 0.007 1 989 97 104 LYS HB2 H 1.918 0.003 1 990 97 104 LYS HB3 H 1.769 0.010 1 991 97 104 LYS HG2 H 1.774 0.005 1 992 97 104 LYS HG3 H 1.502 0.004 1 993 97 104 LYS HD2 H 1.696 0.003 1 994 97 104 LYS HD3 H 1.696 0.003 1 995 97 104 LYS HE2 H 2.842 0.003 1 996 97 104 LYS HE3 H 2.945 0.002 1 997 97 104 LYS C C 182.010 0.050 1 998 97 104 LYS CA C 59.776 0.042 1 999 97 104 LYS CB C 32.208 0.029 1 1000 97 104 LYS CG C 26.376 0.050 1 1001 97 104 LYS CD C 29.516 0.050 1 1002 97 104 LYS CE C 41.132 0.023 1 1003 97 104 LYS N N 116.604 0.025 1 1004 98 105 ARG H H 8.280 0.007 1 1005 98 105 ARG HA H 4.050 0.004 1 1006 98 105 ARG HB2 H 1.952 0.017 1 1007 98 105 ARG HB3 H 2.013 0.003 1 1008 98 105 ARG HG2 H 1.834 0.010 1 1009 98 105 ARG HG3 H 1.641 0.004 1 1010 98 105 ARG HD2 H 3.245 0.015 1 1011 98 105 ARG HD3 H 3.245 0.015 1 1012 98 105 ARG C C 177.666 0.050 1 1013 98 105 ARG CA C 59.509 0.037 1 1014 98 105 ARG CB C 30.471 0.015 1 1015 98 105 ARG CG C 28.342 0.050 1 1016 98 105 ARG CD C 43.723 0.050 1 1017 98 105 ARG N N 122.491 0.038 1 1018 99 106 ALA H H 7.519 0.004 1 1019 99 106 ALA HA H 4.276 0.007 1 1020 99 106 ALA HB H 1.285 0.003 1 1021 99 106 ALA C C 176.800 0.050 1 1022 99 106 ALA CA C 52.254 0.025 1 1023 99 106 ALA CB C 18.270 0.049 1 1024 99 106 ALA N N 119.546 0.015 1 1025 100 107 GLY H H 7.926 0.008 1 1026 100 107 GLY HA2 H 3.996 0.006 1 1027 100 107 GLY HA3 H 3.685 0.009 1 1028 100 107 GLY C C 174.232 0.050 1 1029 100 107 GLY CA C 45.050 0.016 1 1030 100 107 GLY N N 106.339 0.040 1 1031 101 108 LEU H H 6.976 0.007 1 1032 101 108 LEU HA H 4.286 0.002 1 1033 101 108 LEU HB2 H 0.309 0.007 1 1034 101 108 LEU HB3 H -0.339 0.003 1 1035 101 108 LEU HG H 0.662 0.011 1 1036 101 108 LEU HD1 H -0.801 0.001 1 1037 101 108 LEU HD2 H 0.263 0.006 1 1038 101 108 LEU CA C 53.183 0.012 1 1039 101 108 LEU CB C 37.320 0.022 1 1040 101 108 LEU N N 122.181 0.016 1 1041 102 109 PRO HA H 4.476 0.002 1 1042 102 109 PRO HB2 H 2.310 0.008 1 1043 102 109 PRO HB3 H 1.892 0.007 1 1044 102 109 PRO HG2 H 2.156 0.006 1 1045 102 109 PRO HG3 H 2.011 0.005 1 1046 102 109 PRO HD2 H 3.676 0.002 1 1047 102 109 PRO HD3 H 3.545 0.002 1 1048 102 109 PRO C C 177.424 0.050 1 1049 102 109 PRO CA C 64.014 0.014 1 1050 102 109 PRO CB C 33.200 0.039 1 1051 102 109 PRO CD C 50.712 0.015 1 1052 103 110 VAL H H 8.073 0.005 1 1053 103 110 VAL HA H 4.643 0.007 1 1054 103 110 VAL HB H 1.838 0.007 1 1055 103 110 VAL HG1 H 0.779 0.001 1 1056 103 110 VAL HG2 H 0.783 0.002 1 1057 103 110 VAL C C 174.297 0.050 1 1058 103 110 VAL CA C 59.693 0.013 1 1059 103 110 VAL CB C 35.980 0.064 1 1060 103 110 VAL CG1 C 23.330 0.050 1 1061 103 110 VAL CG2 C 18.231 0.050 1 1062 103 110 VAL N N 110.512 0.035 1 1063 104 111 ALA H H 8.996 0.007 1 1064 104 111 ALA HA H 4.550 0.003 1 1065 104 111 ALA HB H 0.662 0.006 1 1066 104 111 ALA C C 176.190 0.050 1 1067 104 111 ALA CA C 50.699 0.028 1 1068 104 111 ALA CB C 19.534 0.066 1 1069 104 111 ALA N N 125.898 0.033 1 1070 105 112 VAL H H 8.276 0.009 1 1071 105 112 VAL HA H 4.615 0.002 1 1072 105 112 VAL HB H 2.084 0.005 1 1073 105 112 VAL HG1 H 0.887 0.003 1 1074 105 112 VAL HG2 H 0.955 0.007 1 1075 105 112 VAL C C 175.576 0.050 1 1076 105 112 VAL CA C 60.234 0.029 1 1077 105 112 VAL CB C 34.683 0.040 1 1078 105 112 VAL CG1 C 21.375 0.050 1 1079 105 112 VAL CG2 C 19.907 0.050 1 1080 105 112 VAL N N 119.534 0.080 1 1081 106 113 ASN H H 8.190 0.006 1 1082 106 113 ASN HA H 4.748 0.013 1 1083 106 113 ASN HB2 H 2.885 0.002 1 1084 106 113 ASN HB3 H 2.885 0.002 1 1085 106 113 ASN C C 173.877 0.050 1 1086 106 113 ASN CA C 53.465 0.025 1 1087 106 113 ASN CB C 39.424 0.017 1 1088 106 113 ASN N N 123.346 0.014 1 1089 107 114 LYS H H 7.897 0.005 1 1090 107 114 LYS HA H 4.161 0.001 1 1091 107 114 LYS HB2 H 1.792 0.003 1 1092 107 114 LYS HB3 H 1.686 0.005 1 1093 107 114 LYS HG2 H 1.373 0.006 1 1094 107 114 LYS HG3 H 1.373 0.006 1 1095 107 114 LYS CA C 57.752 0.050 1 1096 107 114 LYS CB C 34.063 0.092 1 1097 107 114 LYS N N 127.167 0.014 1 stop_ save_