data_19946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR structure of the cytoplasmic rhodanese domain of the full-length inner membrane protein YgaP from Escherichia coli ; _BMRB_accession_number 19946 _BMRB_flat_file_name bmr19946.str _Entry_type original _Submission_date 2014-04-27 _Accession_date 2014-04-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eichmann Cedric . . 2 Tzitzilonis Christos . . 3 Bordignon Enrica . . 4 Maslennikov Innokentiy . . 5 Choe Senyon . . 6 Riek Roland . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 554 "13C chemical shifts" 303 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-26 update BMRB 'update entry citation' 2014-06-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19943 'Cytoplasmic rhodanese domain of the inner membrane protein YgaP from Escherichia coli' 19944 'Transmembrane domain of the full-length inner membrane protein YgaP from Escherichia coli' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure and Functional Analysis of the Integral Membrane Protein YgaP from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24958726 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eichmann Cedric . . 2 Tzitzilonis Christos . . 3 Bordignon Enrica . . 4 Maslennikov Innokentiy . . 5 Choe Senyon . . 6 Riek Roland . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 34 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23482 _Page_last 23503 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytoplasmic rhodanese domain of the full-length inner membrane protein YgaP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 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 11716.429 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; ALTTISPHDAQELIARGAKL IDIRDADEYLREHIPEADLA PLSVLEQSGLPAKLRHEQII FHCQAGKRTSNNADKLAAIA APAEIFLLEDGIDGWKKAGL PVAVNKSQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 LEU 3 3 THR 4 4 THR 5 5 ILE 6 6 SER 7 7 PRO 8 8 HIS 9 9 ASP 10 10 ALA 11 11 GLN 12 12 GLU 13 13 LEU 14 14 ILE 15 15 ALA 16 16 ARG 17 17 GLY 18 18 ALA 19 19 LYS 20 20 LEU 21 21 ILE 22 22 ASP 23 23 ILE 24 24 ARG 25 25 ASP 26 26 ALA 27 27 ASP 28 28 GLU 29 29 TYR 30 30 LEU 31 31 ARG 32 32 GLU 33 33 HIS 34 34 ILE 35 35 PRO 36 36 GLU 37 37 ALA 38 38 ASP 39 39 LEU 40 40 ALA 41 41 PRO 42 42 LEU 43 43 SER 44 44 VAL 45 45 LEU 46 46 GLU 47 47 GLN 48 48 SER 49 49 GLY 50 50 LEU 51 51 PRO 52 52 ALA 53 53 LYS 54 54 LEU 55 55 ARG 56 56 HIS 57 57 GLU 58 58 GLN 59 59 ILE 60 60 ILE 61 61 PHE 62 62 HIS 63 63 CYS 64 64 GLN 65 65 ALA 66 66 GLY 67 67 LYS 68 68 ARG 69 69 THR 70 70 SER 71 71 ASN 72 72 ASN 73 73 ALA 74 74 ASP 75 75 LYS 76 76 LEU 77 77 ALA 78 78 ALA 79 79 ILE 80 80 ALA 81 81 ALA 82 82 PRO 83 83 ALA 84 84 GLU 85 85 ILE 86 86 PHE 87 87 LEU 88 88 LEU 89 89 GLU 90 90 ASP 91 91 GLY 92 92 ILE 93 93 ASP 94 94 GLY 95 95 TRP 96 96 LYS 97 97 LYS 98 98 ALA 99 99 GLY 100 100 LEU 101 101 PRO 102 102 VAL 103 103 ALA 104 104 VAL 105 105 ASN 106 106 LYS 107 107 SER 108 108 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 98.15 107 99.06 100.00 2.01e-68 BMRB 19943 YgaP 100.00 108 100.00 100.00 2.49e-70 BMRB 25085 YgaP 98.15 114 99.06 100.00 2.87e-68 PDB 2MOI "3d Nmr Structure Of The Cytoplasmic Rhodanese Domain Of The Inner Membrane Protein Ygap From Escherichia Coli" 100.00 108 100.00 100.00 2.49e-70 PDB 2MOL "3d Nmr Structure Of The Cytoplasmic Rhodanese Domain Of The Full- Length Inner Membrane Protein Ygap From Escherichia Coli" 100.00 108 100.00 100.00 2.49e-70 PDB 2MRM "Solution Structure Of The Rhodanese Domain Of Ygap From E. Coli" 98.15 114 99.06 100.00 2.87e-68 DBJ BAB36952 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 172 98.15 99.07 3.27e-68 DBJ BAE76780 "predicted inner membrane protein with hydrolase activity [Escherichia coli str. K12 substr. W3110]" 100.00 174 100.00 100.00 6.84e-70 DBJ BAG78445 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 174 97.22 98.15 1.42e-67 DBJ BAI26930 "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" 100.00 174 97.22 98.15 1.26e-67 DBJ BAI31960 "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" 100.00 174 97.22 98.15 1.26e-67 EMBL CAP77107 "Inner membrane protein ygaP [Escherichia coli LF82]" 100.00 174 97.22 97.22 1.84e-67 EMBL CAQ33005 "predicted inner membrane protein with hydrolase activity [Escherichia coli BL21(DE3)]" 100.00 174 99.07 100.00 1.62e-69 EMBL CAQ87965 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia fergusonii ATCC 35469]" 100.00 174 99.07 99.07 1.10e-68 EMBL CAQ99590 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli IAI1]" 100.00 174 97.22 98.15 1.47e-67 EMBL CAR04179 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli S88]" 100.00 174 99.07 99.07 9.03e-69 GB AAC75715 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 100.00 174 100.00 100.00 6.84e-70 GB AAG57776 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 172 98.15 99.07 3.27e-68 GB AAN44189 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 174 97.22 98.15 1.43e-67 GB AAN81669 "Hypothetical protein ygaP [Escherichia coli CFT073]" 100.00 174 98.15 98.15 5.68e-68 GB AAP18017 "hypothetical protein S2882 [Shigella flexneri 2a str. 2457T]" 100.00 174 97.22 98.15 1.43e-67 REF NP_311556 "hypothetical protein ECs3529 [Escherichia coli O157:H7 str. Sakai]" 100.00 172 98.15 99.07 3.27e-68 REF NP_417154 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 100.00 174 100.00 100.00 6.84e-70 REF NP_708482 "hypothetical protein SF2696 [Shigella flexneri 2a str. 301]" 100.00 174 97.22 98.15 1.43e-67 REF WP_001229433 "membrane protein [Escherichia coli]" 100.00 174 98.15 98.15 9.79e-68 REF WP_001229436 "membrane protein [Escherichia coli]" 100.00 174 97.22 97.22 5.65e-67 SP P55734 "RecName: Full=Inner membrane protein YgaP" 100.00 174 100.00 100.00 6.84e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $YgaP 'E. coli' 562 Bacteria . Escherichia coli K12 'ygaP b2668 JW2643' 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(DE3) pLysS Star' pET3a-LIC 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]' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' 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; U-80% 2H]' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 273 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0 . 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 HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 ALA HA H 4.193 . . 2 1 1 ALA HB H 1.226 . . 3 1 1 ALA H H 8.133 . . 4 1 1 ALA CA C 51.854 . . 5 1 1 ALA CB C 18.643 . . 6 1 1 ALA N N 123.601 . . 7 2 2 LEU H H 7.888 . . 8 2 2 LEU HA H 4.384 . . 9 2 2 LEU HB2 H 1.553 . . 10 2 2 LEU HB3 H 1.459 . . 11 2 2 LEU HG H 1.81 . . 12 2 2 LEU HD1 H 0.73 . . 13 2 2 LEU HD2 H 0.747 . . 14 2 2 LEU CA C 53.827 . . 15 2 2 LEU CB C 42.229 . . 16 2 2 LEU CG C 26.092 . . 17 2 2 LEU CD1 C 24.075 . . 18 2 2 LEU CD2 C 23.571 . . 19 2 2 LEU N N 120.763 . . 20 3 3 THR H H 7.905 . . 21 3 3 THR HA H 4.469 . . 22 3 3 THR HB H 4.033 . . 23 3 3 THR HG2 H 1.246 . . 24 3 3 THR CA C 61.391 . . 25 3 3 THR CB C 69.496 . . 26 3 3 THR CG2 C 20.373 . . 27 3 3 THR N N 118.33 . . 28 4 4 THR H H 8.504 . . 29 4 4 THR HA H 5.171 . . 30 4 4 THR HB H 4.128 . . 31 4 4 THR HG2 H 1.135 . . 32 4 4 THR CA C 61.595 . . 33 4 4 THR CB C 69.027 . . 34 4 4 THR CG2 C 21.049 . . 35 4 4 THR N N 122.024 . . 36 5 5 ILE H H 8.903 . . 37 5 5 ILE HA H 4.973 . . 38 5 5 ILE HB H 1.897 . . 39 5 5 ILE HG12 H 1.586 . . 40 5 5 ILE HG13 H 1.152 . . 41 5 5 ILE HG2 H 0.78 . . 42 5 5 ILE HD1 H 0.261 . . 43 5 5 ILE CA C 57.971 . . 44 5 5 ILE CB C 41.458 . . 45 5 5 ILE CG1 C 26.596 . . 46 5 5 ILE CG2 C 16.855 . . 47 5 5 ILE CD1 C 13.738 . . 48 5 5 ILE N N 122.667 . . 49 6 6 SER H H 9.138 . . 50 6 6 SER HA H 4.785 . . 51 6 6 SER N N 123.156 . . 52 7 7 PRO HA H 4.004 . . 53 7 7 PRO HB2 H 2.294 . . 54 7 7 PRO HB3 H 1.951 . . 55 7 7 PRO HG2 H 2.108 . . 56 7 7 PRO HG3 H 1.652 . . 57 7 7 PRO HD2 H 3.896 . . 58 7 7 PRO HD3 H 3.78 . . 59 7 7 PRO CA C 65.51 . . 60 7 7 PRO CB C 30.924 . . 61 7 7 PRO CG C 26.821 . . 62 7 7 PRO CD C 50.855 . . 63 8 8 HIS H H 8.127 . . 64 8 8 HIS HA H 3.989 . . 65 8 8 HIS HB2 H 2.976 . . 66 8 8 HIS HB3 H 2.901 . . 67 8 8 HIS CA C 60.05 . . 68 8 8 HIS CB C 28.613 . . 69 8 8 HIS N N 114.319 . . 70 9 9 ASP H H 7.639 . . 71 9 9 ASP HA H 4.301 . . 72 9 9 ASP HB2 H 2.829 . . 73 9 9 ASP HB3 H 2.486 . . 74 9 9 ASP CA C 56.455 . . 75 9 9 ASP CB C 38.699 . . 76 9 9 ASP N N 121.3 . . 77 10 10 ALA H H 8.82 . . 78 10 10 ALA HA H 3.719 . . 79 10 10 ALA HB H 1.446 . . 80 10 10 ALA CA C 54.331 . . 81 10 10 ALA CB C 17.549 . . 82 10 10 ALA N N 123.991 . . 83 11 11 GLN H H 8.353 . . 84 11 11 GLN HA H 3.933 . . 85 11 11 GLN HB2 H 2.054 . . 86 11 11 GLN HB3 H 1.967 . . 87 11 11 GLN HG2 H 2.296 . . 88 11 11 GLN HG3 H 2.219 . . 89 11 11 GLN HE21 H 6.524 . . 90 11 11 GLN HE22 H 7.502 . . 91 11 11 GLN CA C 59.389 . . 92 11 11 GLN CB C 27.948 . . 93 11 11 GLN CG C 33.269 . . 94 11 11 GLN N N 118.128 . . 95 11 11 GLN NE2 N 112.39 . . 96 12 12 GLU H H 7.197 . . 97 12 12 GLU HA H 4.023 . . 98 12 12 GLU HB2 H 2.089 . . 99 12 12 GLU HB3 H 2.016 . . 100 12 12 GLU HG2 H 2.265 . . 101 12 12 GLU HG3 H 2.152 . . 102 12 12 GLU CA C 58.476 . . 103 12 12 GLU CB C 28.532 . . 104 12 12 GLU CG C 34.665 . . 105 12 12 GLU N N 119.307 . . 106 13 13 LEU H H 7.554 . . 107 13 13 LEU HA H 3.821 . . 108 13 13 LEU HB2 H 1.511 . . 109 13 13 LEU HB3 H 1.295 . . 110 13 13 LEU HG H 1.4 . . 111 13 13 LEU HD1 H 0.285 . . 112 13 13 LEU HD2 H 0.047 . . 113 13 13 LEU CA C 57.065 . . 114 13 13 LEU CB C 40.89 . . 115 13 13 LEU CG C 26.092 . . 116 13 13 LEU CD1 C 22.131 . . 117 13 13 LEU CD2 C 23.571 . . 118 13 13 LEU N N 120.635 . . 119 14 14 ILE H H 8.71 . . 120 14 14 ILE HA H 3.827 . . 121 14 14 ILE HB H 1.793 . . 122 14 14 ILE HG12 H 1.59 . . 123 14 14 ILE HG2 H 0.857 . . 124 14 14 ILE HD1 H 0.741 . . 125 14 14 ILE CA C 64.053 . . 126 14 14 ILE CB C 38.115 . . 127 14 14 ILE CG1 C 27.993 . . 128 14 14 ILE CG2 C 16.007 . . 129 14 14 ILE CD1 C 14.551 . . 130 14 14 ILE N N 123.021 . . 131 15 15 ALA H H 7.758 . . 132 15 15 ALA HA H 4.115 . . 133 15 15 ALA HB H 1.451 . . 134 15 15 ALA CA C 54.257 . . 135 15 15 ALA CB C 17.04 . . 136 15 15 ALA N N 124.504 . . 137 16 16 ARG H H 7.252 . . 138 16 16 ARG HA H 4.348 . . 139 16 16 ARG HB2 H 2.144 . . 140 16 16 ARG HB3 H 1.783 . . 141 16 16 ARG HG2 H 1.673 . . 142 16 16 ARG HG3 H 1.641 . . 143 16 16 ARG HD2 H 2.64 . . 144 16 16 ARG HD3 H 2.66 . . 145 16 16 ARG CA C 55.416 . . 146 16 16 ARG CB C 29.762 . . 147 16 16 ARG CG C 26.628 . . 148 16 16 ARG CD C 42.648 . . 149 16 16 ARG N N 115.99 . . 150 17 17 GLY H H 7.748 . . 151 17 17 GLY HA2 H 4.486 . . 152 17 17 GLY HA3 H 3.595 . . 153 17 17 GLY CA C 44.854 . . 154 17 17 GLY N N 107.981 . . 155 18 18 ALA H H 7.94 . . 156 18 18 ALA HA H 4.221 . . 157 18 18 ALA HB H 0.799 . . 158 18 18 ALA CA C 52.27 . . 159 18 18 ALA CB C 18.638 . . 160 18 18 ALA N N 123.914 . . 161 19 19 LYS H H 7.565 . . 162 19 19 LYS HA H 4.301 . . 163 19 19 LYS HB2 H 1.578 . . 164 19 19 LYS HB3 H 1.411 . . 165 19 19 LYS HG2 H 1.262 . . 166 19 19 LYS HG3 H 0.897 . . 167 19 19 LYS HD2 H 1.531 . . 168 19 19 LYS HE2 H 2.763 . . 169 19 19 LYS HE3 H 2.615 . . 170 19 19 LYS CA C 53.105 . . 171 19 19 LYS CB C 32.856 . . 172 19 19 LYS CG C 23.067 . . 173 19 19 LYS CD C 27.101 . . 174 19 19 LYS CE C 40.992 . . 175 19 19 LYS N N 119.436 . . 176 20 20 LEU H H 8.727 . . 177 20 20 LEU HA H 5.042 . . 178 20 20 LEU HB2 H 1.681 . . 179 20 20 LEU HB3 H 0.988 . . 180 20 20 LEU HG H 0.627 . . 181 20 20 LEU HD1 H 1.169 . . 182 20 20 LEU HD2 H 0.327 . . 183 20 20 LEU CA C 52.314 . . 184 20 20 LEU CB C 43.234 . . 185 20 20 LEU CG C 22.717 . . 186 20 20 LEU CD1 C 26.235 . . 187 20 20 LEU CD2 C 26.235 . . 188 20 20 LEU N N 127.401 . . 189 21 21 ILE H H 9.366 . . 190 21 21 ILE HA H 4.547 . . 191 21 21 ILE HB H 1.589 . . 192 21 21 ILE HG12 H 1.225 . . 193 21 21 ILE HG13 H 0.768 . . 194 21 21 ILE HG2 H 0.751 . . 195 21 21 ILE HD1 H 0.434 . . 196 21 21 ILE CA C 59.589 . . 197 21 21 ILE CB C 38.545 . . 198 21 21 ILE CG1 C 26.596 . . 199 21 21 ILE CG2 C 17.442 . . 200 21 21 ILE CD1 C 13.485 . . 201 21 21 ILE N N 128.186 . . 202 22 22 ASP H H 8.583 . . 203 22 22 ASP HA H 3.803 . . 204 22 22 ASP HB2 H 2.678 . . 205 22 22 ASP HB3 H 2.417 . . 206 22 22 ASP CA C 51.435 . . 207 22 22 ASP CB C 42.062 . . 208 22 22 ASP N N 129.968 . . 209 23 23 ILE H H 7.836 . . 210 23 23 ILE HA H 5.229 . . 211 23 23 ILE HB H 1.956 . . 212 23 23 ILE HG12 H 1.062 . . 213 23 23 ILE HG13 H 0.976 . . 214 23 23 ILE HG2 H 0.932 . . 215 23 23 ILE HD1 H 0.62 . . 216 23 23 ILE CA C 59.374 . . 217 23 23 ILE CB C 37.327 . . 218 23 23 ILE CG1 C 25.084 . . 219 23 23 ILE CG2 C 18.024 . . 220 23 23 ILE CD1 C 15.683 . . 221 23 23 ILE N N 116.266 . . 222 24 24 ARG H H 8.195 . . 223 24 24 ARG HA H 4.116 . . 224 24 24 ARG HB2 H 2.212 . . 225 24 24 ARG HB3 H 2.006 . . 226 24 24 ARG HG2 H 1.892 . . 227 24 24 ARG HG3 H 1.798 . . 228 24 24 ARG HE H 9.103 . . 229 24 24 ARG HH11 H 7.961 . . 230 24 24 ARG HH22 H 7.961 . . 231 24 24 ARG CA C 55.943 . . 232 24 24 ARG CB C 30.135 . . 233 24 24 ARG CG C 26.092 . . 234 24 24 ARG N N 125.001 . . 235 24 24 ARG NE N 113.457 . . 236 24 24 ARG NH1 N 76.666 . . 237 24 24 ARG NH2 N 107.986 . . 238 25 25 ASP H H 7.66 . . 239 25 25 ASP HA H 4.545 . . 240 25 25 ASP HB2 H 2.866 . . 241 25 25 ASP HB3 H 2.59 . . 242 25 25 ASP CA C 53.87 . . 243 25 25 ASP CB C 41.327 . . 244 25 25 ASP N N 112.839 . . 245 26 26 ALA H H 8.766 . . 246 26 26 ALA HA H 3.897 . . 247 26 26 ALA HB H 1.307 . . 248 26 26 ALA CA C 54.958 . . 249 26 26 ALA CB C 17.52 . . 250 26 26 ALA N N 122.145 . . 251 27 27 ASP H H 8.686 . . 252 27 27 ASP HA H 4.299 . . 253 27 27 ASP HB2 H 2.903 . . 254 27 27 ASP HB3 H 2.54 . . 255 27 27 ASP CA C 56.451 . . 256 27 27 ASP CB C 39.156 . . 257 27 27 ASP N N 115.38 . . 258 28 28 GLU H H 7.397 . . 259 28 28 GLU HA H 4.086 . . 260 28 28 GLU HB2 H 2.168 . . 261 28 28 GLU HB3 H 1.932 . . 262 28 28 GLU HG2 H 2.332 . . 263 28 28 GLU HG3 H 2.273 . . 264 28 28 GLU CA C 58.389 . . 265 28 28 GLU CB C 28.728 . . 266 28 28 GLU CG C 35.614 . . 267 28 28 GLU N N 120.081 . . 268 29 29 TYR H H 7.506 . . 269 29 29 TYR HA H 4.083 . . 270 29 29 TYR HB2 H 2.941 . . 271 29 29 TYR HB3 H 2.778 . . 272 29 29 TYR CA C 60.378 . . 273 29 29 TYR CB C 38.699 . . 274 29 29 TYR N N 121.205 . . 275 30 30 LEU H H 8.211 . . 276 30 30 LEU HA H 3.85 . . 277 30 30 LEU HB2 H 1.718 . . 278 30 30 LEU HB3 H 1.554 . . 279 30 30 LEU HG H 1.776 . . 280 30 30 LEU HD1 H 0.842 . . 281 30 30 LEU HD2 H 0.79 . . 282 30 30 LEU CA C 56.348 . . 283 30 30 LEU CB C 41.22 . . 284 30 30 LEU CG C 26.821 . . 285 30 30 LEU CD2 C 23.304 . . 286 30 30 LEU N N 118.828 . . 287 31 31 ARG H H 7.12 . . 288 31 31 ARG HA H 4.101 . . 289 31 31 ARG HB2 H 1.871 . . 290 31 31 ARG HG2 H 1.765 . . 291 31 31 ARG HG3 H 1.574 . . 292 31 31 ARG HD2 H 3.243 . . 293 31 31 ARG CA C 58.365 . . 294 31 31 ARG CB C 30.074 . . 295 31 31 ARG CG C 27.101 . . 296 31 31 ARG CD C 42.648 . . 297 31 31 ARG N N 118.22 . . 298 32 32 GLU H H 7.506 . . 299 32 32 GLU HA H 4.884 . . 300 32 32 GLU HB2 H 1.995 . . 301 32 32 GLU HB3 H 1.933 . . 302 32 32 GLU HG2 H 1.857 . . 303 32 32 GLU HG3 H 1.787 . . 304 32 32 GLU CA C 55.339 . . 305 32 32 GLU CB C 31.698 . . 306 32 32 GLU CG C 35.614 . . 307 32 32 GLU N N 117.98 . . 308 33 33 HIS H H 8.269 . . 309 33 33 HIS HA H 4.643 . . 310 33 33 HIS HB2 H 2.877 . . 311 33 33 HIS HB3 H 2.669 . . 312 33 33 HIS CA C 53.766 . . 313 33 33 HIS CB C 29.94 . . 314 33 33 HIS N N 118.257 . . 315 34 34 ILE H H 9.989 . . 316 34 34 ILE HA H 3.92 . . 317 34 34 ILE HB H 1.081 . . 318 34 34 ILE HG12 H 0.931 . . 319 34 34 ILE HG13 H -0.595 . . 320 34 34 ILE HG2 H -0.014 . . 321 34 34 ILE HD1 H -0.975 . . 322 34 34 ILE CA C 59.648 . . 323 34 34 ILE CB C 37.959 . . 324 34 34 ILE CG1 C 27.605 . . 325 34 34 ILE CG2 C 16.007 . . 326 34 34 ILE CD1 C 10.993 . . 327 34 34 ILE N N 127.809 . . 328 35 35 PRO HA H 4.198 . . 329 35 35 PRO HB2 H 2.113 . . 330 35 35 PRO HB3 H 1.536 . . 331 35 35 PRO HG2 H 2.005 . . 332 35 35 PRO HD2 H 3.997 . . 333 35 35 PRO HD3 H 3.948 . . 334 36 36 GLU H H 8.557 . . 335 36 36 GLU HA H 4.082 . . 336 36 36 GLU HB2 H 1.876 . . 337 36 36 GLU HB3 H 1.776 . . 338 36 36 GLU HG2 H 2.262 . . 339 36 36 GLU HG3 H 2.167 . . 340 36 36 GLU CA C 57.861 . . 341 36 36 GLU CB C 28.109 . . 342 36 36 GLU CG C 36.177 . . 343 36 36 GLU N N 114.414 . . 344 37 37 ALA H H 8.096 . . 345 37 37 ALA HA H 4.439 . . 346 37 37 ALA HB H 1.503 . . 347 37 37 ALA CA C 52.005 . . 348 37 37 ALA CB C 20.438 . . 349 37 37 ALA N N 122.882 . . 350 38 38 ASP H H 9.004 . . 351 38 38 ASP HA H 4.844 . . 352 38 38 ASP HB2 H 2.388 . . 353 38 38 ASP HB3 H 1.523 . . 354 38 38 ASP CA C 52.614 . . 355 38 38 ASP CB C 44.407 . . 356 38 38 ASP N N 124.471 . . 357 39 39 LEU H H 8.125 . . 358 39 39 LEU HA H 4.328 . . 359 39 39 LEU HB2 H 1.116 . . 360 39 39 LEU HB3 H -0.4 . . 361 39 39 LEU HG H 1.058 . . 362 39 39 LEU HD1 H 0.402 . . 363 39 39 LEU HD2 H 0.341 . . 364 39 39 LEU CA C 54.037 . . 365 39 39 LEU CB C 41.22 . . 366 39 39 LEU CG C 26.235 . . 367 39 39 LEU CD1 C 20.726 . . 368 39 39 LEU CD2 C 24.579 . . 369 39 39 LEU N N 123.936 . . 370 40 40 ALA H H 8.654 . . 371 40 40 ALA HA H 4.408 . . 372 40 40 ALA HB H 0.946 . . 373 40 40 ALA CA C 48.784 . . 374 40 40 ALA CB C 17.979 . . 375 40 40 ALA N N 131.297 . . 376 41 41 PRO HA H 4.101 . . 377 41 41 PRO HB2 H 2.393 . . 378 41 41 PRO HB3 H 1.637 . . 379 41 41 PRO HG2 H 2.2 . . 380 41 41 PRO HG3 H 2.041 . . 381 41 41 PRO HD2 H 3.437 . . 382 41 41 PRO HD3 H 3.278 . . 383 41 41 PRO CA C 61.391 . . 384 41 41 PRO CB C 32.097 . . 385 41 41 PRO CG C 26.783 . . 386 41 41 PRO CD C 49.288 . . 387 42 42 LEU H H 8.285 . . 388 42 42 LEU HA H 3.871 . . 389 42 42 LEU HB2 H 1.805 . . 390 42 42 LEU HB3 H 1.343 . . 391 42 42 LEU HG H 1.548 . . 392 42 42 LEU HD1 H 0.74 . . 393 42 42 LEU HD2 H 0.622 . . 394 42 42 LEU CA C 57.861 . . 395 42 42 LEU CB C 40.941 . . 396 42 42 LEU CG C 25.385 . . 397 42 42 LEU CD1 C 25.084 . . 398 42 42 LEU CD2 C 21.891 . . 399 42 42 LEU N N 125.312 . . 400 43 43 SER H H 8.453 . . 401 43 43 SER HA H 4.106 . . 402 43 43 SER HB2 H 3.879 . . 403 43 43 SER HB3 H 3.795 . . 404 43 43 SER CA C 60.497 . . 405 43 43 SER CB C 61.391 . . 406 43 43 SER N N 110.669 . . 407 44 44 VAL H H 7.156 . . 408 44 44 VAL HA H 3.821 . . 409 44 44 VAL HB H 2.115 . . 410 44 44 VAL HG1 H 0.88 . . 411 44 44 VAL HG2 H 0.832 . . 412 44 44 VAL CA C 64.752 . . 413 44 44 VAL CB C 31.135 . . 414 44 44 VAL CG1 C 21.425 . . 415 44 44 VAL CG2 C 19.537 . . 416 44 44 VAL N N 123.933 . . 417 45 45 LEU H H 7.997 . . 418 45 45 LEU HA H 3.767 . . 419 45 45 LEU HB2 H 1.899 . . 420 45 45 LEU HB3 H 1.068 . . 421 45 45 LEU HG H 1.592 . . 422 45 45 LEU HD1 H 0.681 . . 423 45 45 LEU HD2 H 0.629 . . 424 45 45 LEU CA C 56.599 . . 425 45 45 LEU CB C 40.89 . . 426 45 45 LEU CG C 25.385 . . 427 45 45 LEU CD1 C 22.717 . . 428 45 45 LEU N N 121.15 . . 429 46 46 GLU H H 8.501 . . 430 46 46 GLU HA H 3.678 . . 431 46 46 GLU HB2 H 2.009 . . 432 46 46 GLU HB3 H 1.884 . . 433 46 46 GLU HG2 H 2.333 . . 434 46 46 GLU HG3 H 2.266 . . 435 46 46 GLU CA C 58.365 . . 436 46 46 GLU CB C 29.622 . . 437 46 46 GLU CG C 36.333 . . 438 46 46 GLU N N 116.256 . . 439 47 47 GLN H H 7.407 . . 440 47 47 GLN HA H 4.216 . . 441 47 47 GLN HB2 H 2.075 . . 442 47 47 GLN HB3 H 2.127 . . 443 47 47 GLN HG2 H 2.389 . . 444 47 47 GLN HG3 H 2.279 . . 445 47 47 GLN HE21 H 6.468 . . 446 47 47 GLN HE22 H 7.809 . . 447 47 47 GLN CA C 56.852 . . 448 47 47 GLN CB C 29.119 . . 449 47 47 GLN CG C 33.269 . . 450 47 47 GLN N N 117.261 . . 451 47 47 GLN NE2 N 112.39 . . 452 48 48 SER H H 8.566 . . 453 48 48 SER HA H 4.641 . . 454 48 48 SER HB2 H 3.836 . . 455 48 48 SER HB3 H 3.703 . . 456 48 48 SER CA C 57.956 . . 457 48 48 SER CB C 63.912 . . 458 48 48 SER N N 111.89 . . 459 49 49 GLY H H 7.836 . . 460 49 49 GLY HA2 H 4.176 . . 461 49 49 GLY HA3 H 3.822 . . 462 49 49 GLY CA C 43.894 . . 463 49 49 GLY N N 111.545 . . 464 50 50 LEU H H 8.564 . . 465 50 50 LEU HA H 4.239 . . 466 50 50 LEU HB2 H 1.66 . . 467 50 50 LEU HB3 H 1.234 . . 468 50 50 LEU HG H 1.523 . . 469 50 50 LEU HD1 H 0.843 . . 470 50 50 LEU HD2 H 0.784 . . 471 50 50 LEU CA C 51.985 . . 472 50 50 LEU CB C 42.648 . . 473 50 50 LEU CG C 27.073 . . 474 50 50 LEU CD1 C 24.579 . . 475 50 50 LEU CD2 C 24.075 . . 476 50 50 LEU N N 121.541 . . 477 51 51 PRO HA H 4.243 . . 478 51 51 PRO HB2 H 2.324 . . 479 51 51 PRO HB3 H 1.711 . . 480 51 51 PRO HG2 H 1.994 . . 481 51 51 PRO HD3 H 3.347 . . 482 51 51 PRO CB C 31.639 . . 483 52 52 ALA H H 8.564 . . 484 52 52 ALA HA H 3.79 . . 485 52 52 ALA HB H 1.345 . . 486 52 52 ALA CA C 54.835 . . 487 52 52 ALA CB C 17.715 . . 488 52 52 ALA N N 127.008 . . 489 53 53 LYS H H 8.364 . . 490 53 53 LYS HA H 4.106 . . 491 53 53 LYS HB2 H 1.814 . . 492 53 53 LYS HB3 H 1.736 . . 493 53 53 LYS HG2 H 1.403 . . 494 53 53 LYS HG3 H 1.266 . . 495 53 53 LYS HD2 H 1.666 . . 496 53 53 LYS HD3 H 1.623 . . 497 53 53 LYS HE2 H 2.913 . . 498 53 53 LYS HE3 H 2.898 . . 499 53 53 LYS CA C 56.852 . . 500 53 53 LYS CB C 31.386 . . 501 53 53 LYS CG C 24.075 . . 502 53 53 LYS CD C 27.993 . . 503 53 53 LYS CE C 41.241 . . 504 53 53 LYS N N 114.535 . . 505 54 54 LEU H H 7.745 . . 506 54 54 LEU HA H 4.247 . . 507 54 54 LEU HB2 H 1.702 . . 508 54 54 LEU HB3 H 1.593 . . 509 54 54 LEU HG H 1.5 . . 510 54 54 LEU HD1 H 0.714 . . 511 54 54 LEU HD2 H 0.643 . . 512 54 54 LEU CA C 53.338 . . 513 54 54 LEU CB C 40.89 . . 514 54 54 LEU CG C 26.092 . . 515 54 54 LEU CD1 C 25.062 . . 516 54 54 LEU CD2 C 25.062 . . 517 54 54 LEU N N 118.515 . . 518 55 55 ARG H H 6.938 . . 519 55 55 ARG HA H 3.927 . . 520 55 55 ARG HB2 H 1.718 . . 521 55 55 ARG HB3 H 1.656 . . 522 55 55 ARG HG2 H 1.625 . . 523 55 55 ARG HG3 H 1.459 . . 524 55 55 ARG HD2 H 3.13 . . 525 55 55 ARG HD3 H 3.076 . . 526 55 55 ARG CA C 56.832 . . 527 55 55 ARG CB C 28.61 . . 528 55 55 ARG CG C 26.821 . . 529 55 55 ARG CD C 42.648 . . 530 55 55 ARG N N 117.612 . . 531 56 56 HIS H H 7.237 . . 532 56 56 HIS HA H 4.614 . . 533 56 56 HIS HB2 H 3.001 . . 534 56 56 HIS HB3 H 2.849 . . 535 56 56 HIS CA C 54.835 . . 536 56 56 HIS CB C 32.648 . . 537 56 56 HIS N N 123.269 . . 538 57 57 GLU H H 7.625 . . 539 57 57 GLU HA H 3.976 . . 540 57 57 GLU HB2 H 2.167 . . 541 57 57 GLU HB3 H 1.857 . . 542 57 57 GLU HG2 H 2.485 . . 543 57 57 GLU HG3 H 2.012 . . 544 57 57 GLU CA C 58.871 . . 545 57 57 GLU CB C 29.158 . . 546 57 57 GLU N N 120.895 . . 547 58 58 GLN H H 8.335 . . 548 58 58 GLN HA H 5.425 . . 549 58 58 GLN HB2 H 2.16 . . 550 58 58 GLN HB3 H 1.74 . . 551 58 58 GLN HG2 H 2.04 . . 552 58 58 GLN HG3 H 2.359 . . 553 58 58 GLN CA C 54.91 . . 554 58 58 GLN CB C 32.285 . . 555 58 58 GLN CG C 33.855 . . 556 58 58 GLN N N 118.485 . . 557 59 59 ILE H H 8.704 . . 558 59 59 ILE HA H 4.492 . . 559 59 59 ILE HB H 1.179 . . 560 59 59 ILE HG12 H 1.359 . . 561 59 59 ILE HG2 H 0.786 . . 562 59 59 ILE HD1 H -0.13 . . 563 59 59 ILE CA C 58.869 . . 564 59 59 ILE CB C 42.332 . . 565 59 59 ILE CG1 C 26.821 . . 566 59 59 ILE CG2 C 13.924 . . 567 59 59 ILE CD1 C 16.511 . . 568 59 59 ILE N N 123.505 . . 569 60 60 ILE H H 9.006 . . 570 60 60 ILE HA H 4.954 . . 571 60 60 ILE HB H 1.657 . . 572 60 60 ILE HG12 H 1.473 . . 573 60 60 ILE HG13 H 0.662 . . 574 60 60 ILE HG2 H 0.593 . . 575 60 60 ILE HD1 H 0.635 . . 576 60 60 ILE CA C 57.357 . . 577 60 60 ILE CB C 39.131 . . 578 60 60 ILE CG1 C 25.597 . . 579 60 60 ILE CG2 C 17.577 . . 580 60 60 ILE CD1 C 15.097 . . 581 60 60 ILE N N 126.464 . . 582 61 61 PHE H H 8.938 . . 583 61 61 PHE HA H 5.795 . . 584 61 61 PHE HB2 H 2.789 . . 585 61 61 PHE HB3 H 2.669 . . 586 61 61 PHE HD1 H 7.064 . . 587 61 61 PHE HD2 H 7.064 . . 588 61 61 PHE HE1 H 6.975 . . 589 61 61 PHE HE2 H 6.975 . . 590 61 61 PHE HZ H 6.932 . . 591 61 61 PHE CA C 56.131 . . 592 61 61 PHE CB C 42.879 . . 593 61 61 PHE CD1 C 131.484 . . 594 61 61 PHE CE1 C 129.971 . . 595 61 61 PHE CZ C 127.879 . . 596 61 61 PHE N N 124.441 . . 597 62 62 HIS H H 9.23 . . 598 62 62 HIS HA H 5.928 . . 599 62 62 HIS HB2 H 1.162 . . 600 62 62 HIS HB3 H 2.66 . . 601 62 62 HIS HD1 H 11.442 . . 602 62 62 HIS HD2 H 0.502 . . 603 62 62 HIS CA C 53.322 . . 604 62 62 HIS CB C 35.673 . . 605 62 62 HIS CD2 C 26.092 . . 606 62 62 HIS N N 117.494 . . 607 62 62 HIS ND1 N 134.96 . . 608 63 63 CYS H H 8.131 . . 609 63 63 CYS HA H 5.033 . . 610 63 63 CYS HB2 H 3.672 . . 611 63 63 CYS HB3 H 2.52 . . 612 63 63 CYS CA C 56.131 . . 613 63 63 CYS CB C 28.109 . . 614 63 63 CYS N N 120.22 . . 615 64 64 GLN HE22 H 8.262 . . 616 64 64 GLN NE2 N 120.709 . . 617 65 65 ALA H H 8.967 . . 618 65 65 ALA HA H 5.063 . . 619 65 65 ALA HB H 1.414 . . 620 65 65 ALA CA C 49.793 . . 621 65 65 ALA CB C 19.775 . . 622 65 65 ALA N N 119.272 . . 623 66 66 GLY H H 8.778 . . 624 66 66 GLY HA2 H 4.475 . . 625 66 66 GLY HA3 H 4.087 . . 626 66 66 GLY CA C 44.934 . . 627 66 66 GLY N N 113.296 . . 628 67 67 LYS H H 8.111 . . 629 67 67 LYS HA H 4.211 . . 630 67 67 LYS HB2 H 2.136 . . 631 67 67 LYS HB3 H 1.932 . . 632 67 67 LYS N N 121.3 . . 633 68 68 ARG H H 9.067 . . 634 68 68 ARG N N 126.092 . . 635 69 69 THR H H 10.233 . . 636 69 69 THR HA H 3.576 . . 637 69 69 THR HB H 4.115 . . 638 69 69 THR HG1 H 1.908 . . 639 69 69 THR HG2 H 1.077 . . 640 69 69 THR CA C 65.397 . . 641 69 69 THR CB C 66.938 . . 642 69 69 THR N N 117.153 . . 643 70 70 SER H H 7.322 . . 644 70 70 SER HA H 4.091 . . 645 70 70 SER HB2 H 3.929 . . 646 70 70 SER HB3 H 3.883 . . 647 70 70 SER CA C 61.391 . . 648 70 70 SER CB C 65.425 . . 649 70 70 SER N N 113.686 . . 650 71 71 ASN H H 7.863 . . 651 71 71 ASN HA H 4.177 . . 652 71 71 ASN HB2 H 2.815 . . 653 71 71 ASN HB3 H 2.776 . . 654 71 71 ASN HD21 H 6.895 . . 655 71 71 ASN HD22 H 7.506 . . 656 71 71 ASN CA C 54.736 . . 657 71 71 ASN CB C 38.391 . . 658 71 71 ASN N N 118.257 . . 659 71 71 ASN ND2 N 112.39 . . 660 72 72 ASN H H 7.238 . . 661 72 72 ASN HA H 5.127 . . 662 72 72 ASN HB2 H 2.607 . . 663 72 72 ASN HB3 H 2.248 . . 664 72 72 ASN HD21 H 7.207 . . 665 72 72 ASN HD22 H 8.16 . . 666 72 72 ASN CA C 52.173 . . 667 72 72 ASN CB C 39.165 . . 668 72 72 ASN N N 115.529 . . 669 72 72 ASN ND2 N 117.284 . . 670 73 73 ALA H H 7.081 . . 671 73 73 ALA HA H 3.639 . . 672 73 73 ALA HB H 1.403 . . 673 73 73 ALA CA C 56.133 . . 674 73 73 ALA CB C 18.528 . . 675 73 73 ALA N N 125.388 . . 676 74 74 ASP H H 8.346 . . 677 74 74 ASP HA H 4.135 . . 678 74 74 ASP HB2 H 2.596 . . 679 74 74 ASP HB3 H 2.488 . . 680 74 74 ASP CA C 55.891 . . 681 74 74 ASP CB C 38.699 . . 682 74 74 ASP N N 115.501 . . 683 75 75 LYS H H 7.583 . . 684 75 75 LYS HA H 4.024 . . 685 75 75 LYS HB2 H 1.77 . . 686 75 75 LYS HB3 H 1.637 . . 687 75 75 LYS HG2 H 1.426 . . 688 75 75 LYS HG3 H 1.342 . . 689 75 75 LYS HD2 H 1.583 . . 690 75 75 LYS HE2 H 2.938 . . 691 75 75 LYS CA C 57.861 . . 692 75 75 LYS CB C 31.66 . . 693 75 75 LYS CG C 23.89 . . 694 75 75 LYS CD C 27.407 . . 695 75 75 LYS CE C 41.068 . . 696 75 75 LYS N N 122.469 . . 697 76 76 LEU H H 8.069 . . 698 76 76 LEU HA H 3.57 . . 699 76 76 LEU HB2 H 1.526 . . 700 76 76 LEU HB3 H 0.649 . . 701 76 76 LEU HG H 1.324 . . 702 76 76 LEU HD1 H 0.211 . . 703 76 76 LEU HD2 H -0.252 . . 704 76 76 LEU CA C 56.852 . . 705 76 76 LEU CB C 39.245 . . 706 76 76 LEU CG C 25.062 . . 707 76 76 LEU CD1 C 24.686 . . 708 76 76 LEU CD2 C 20.041 . . 709 76 76 LEU N N 119.196 . . 710 77 77 ALA H H 8.063 . . 711 77 77 ALA HA H 3.985 . . 712 77 77 ALA HB H 1.386 . . 713 77 77 ALA CA C 53.794 . . 714 77 77 ALA CB C 17.353 . . 715 77 77 ALA N N 120.302 . . 716 78 78 ALA H H 7.274 . . 717 78 78 ALA HA H 4.138 . . 718 78 78 ALA HB H 1.432 . . 719 78 78 ALA CA C 54.049 . . 720 78 78 ALA CB C 17.52 . . 721 78 78 ALA N N 119.602 . . 722 79 79 ILE H H 8.17 . . 723 79 79 ILE HA H 3.798 . . 724 79 79 ILE HB H 1.756 . . 725 79 79 ILE HG12 H 1.763 . . 726 79 79 ILE HG13 H 0.983 . . 727 79 79 ILE HG2 H 0.866 . . 728 79 79 ILE HD1 H 0.579 . . 729 79 79 ILE CA C 63.354 . . 730 79 79 ILE CB C 38.422 . . 731 79 79 ILE CG1 C 28.579 . . 732 79 79 ILE CG2 C 17.52 . . 733 79 79 ILE CD1 C 13.485 . . 734 79 79 ILE N N 118.809 . . 735 80 80 ALA H H 7.857 . . 736 80 80 ALA HA H 4.412 . . 737 80 80 ALA HB H 1.5 . . 738 80 80 ALA CA C 50.801 . . 739 80 80 ALA CB C 19.537 . . 740 80 80 ALA N N 118.736 . . 741 81 81 ALA H H 7.191 . . 742 81 81 ALA HA H 4.353 . . 743 81 81 ALA HB H 1.396 . . 744 81 81 ALA CA C 51.305 . . 745 81 81 ALA CB C 16.511 . . 746 81 81 ALA N N 124.485 . . 747 82 82 PRO HB2 H 2.522 . . 748 82 82 PRO HB3 H 1.978 . . 749 82 82 PRO HG2 H 1.878 . . 750 82 82 PRO HG3 H 1.587 . . 751 82 82 PRO HD2 H 3.493 . . 752 82 82 PRO HD3 H 3.383 . . 753 82 82 PRO CA C 62.903 . . 754 82 82 PRO CG C 23.571 . . 755 82 82 PRO CD C 48.784 . . 756 83 83 ALA H H 8.472 . . 757 83 83 ALA HA H 4.058 . . 758 83 83 ALA HB H 1.295 . . 759 83 83 ALA CA C 52.314 . . 760 83 83 ALA CB C 19.001 . . 761 83 83 ALA N N 128.367 . . 762 84 84 GLU H H 8.106 . . 763 84 84 GLU HA H 4.164 . . 764 84 84 GLU HB2 H 2.011 . . 765 84 84 GLU HB3 H 1.902 . . 766 84 84 GLU HG2 H 2.204 . . 767 84 84 GLU HG3 H 2.097 . . 768 84 84 GLU CA C 55.937 . . 769 84 84 GLU CB C 30.213 . . 770 84 84 GLU CG C 35.614 . . 771 84 84 GLU N N 122.108 . . 772 85 85 ILE H H 7.85 . . 773 85 85 ILE HA H 5.211 . . 774 85 85 ILE HB H 1.632 . . 775 85 85 ILE HG12 H 1.469 . . 776 85 85 ILE HG13 H 1.39 . . 777 85 85 ILE HG2 H 0.844 . . 778 85 85 ILE HD1 H 0.716 . . 779 85 85 ILE CA C 58.365 . . 780 85 85 ILE CB C 39.707 . . 781 85 85 ILE CG1 C 26.092 . . 782 85 85 ILE CG2 C 18.614 . . 783 85 85 ILE CD1 C 14.494 . . 784 85 85 ILE N N 122.808 . . 785 86 86 PHE H H 9.004 . . 786 86 86 PHE HA H 5.388 . . 787 86 86 PHE HB2 H 2.793 . . 788 86 86 PHE HB3 H 2.545 . . 789 86 86 PHE HD1 H 6.948 . . 790 86 86 PHE HD2 H 6.948 . . 791 86 86 PHE HE1 H 7.05 . . 792 86 86 PHE HE2 H 7.05 . . 793 86 86 PHE HZ H 7.164 . . 794 86 86 PHE CA C 54.509 . . 795 86 86 PHE CB C 42.878 . . 796 86 86 PHE CD2 C 51.719 . . 797 86 86 PHE CE2 C 129.467 . . 798 86 86 PHE CZ C 128.962 . . 799 86 86 PHE N N 122.937 . . 800 87 87 LEU H H 8.785 . . 801 87 87 LEU HA H 5.295 . . 802 87 87 LEU HB2 H 1.831 . . 803 87 87 LEU HB3 H 1.343 . . 804 87 87 LEU HG H 1.552 . . 805 87 87 LEU HD1 H 0.732 . . 806 87 87 LEU HD2 H 0.821 . . 807 87 87 LEU CA C 51.81 . . 808 87 87 LEU CB C 42.059 . . 809 87 87 LEU CG C 26.092 . . 810 87 87 LEU CD1 C 23.334 . . 811 87 87 LEU CD2 C 24.579 . . 812 87 87 LEU N N 120.712 . . 813 88 88 LEU H H 8.243 . . 814 88 88 LEU HA H 4.434 . . 815 88 88 LEU HB2 H 2.048 . . 816 88 88 LEU HB3 H 0.953 . . 817 88 88 LEU HG H 1.534 . . 818 88 88 LEU HD1 H 0.743 . . 819 88 88 LEU HD2 H 0.56 . . 820 88 88 LEU CA C 54.331 . . 821 88 88 LEU CB C 42.648 . . 822 88 88 LEU CG C 25.588 . . 823 88 88 LEU CD1 C 23.571 . . 824 88 88 LEU CD2 C 26.092 . . 825 88 88 LEU N N 124.779 . . 826 89 89 GLU H H 9.343 . . 827 89 89 GLU HA H 3.881 . . 828 89 89 GLU HB2 H 1.896 . . 829 89 89 GLU HB3 H 1.679 . . 830 89 89 GLU N N 112.478 . . 831 90 90 ASP H H 9.062 . . 832 90 90 ASP HA H 4.168 . . 833 90 90 ASP HB2 H 2.938 . . 834 90 90 ASP HB3 H 2.064 . . 835 90 90 ASP N N 120.709 . . 836 91 91 GLY H H 7.848 . . 837 91 91 GLY HA2 H 3.724 . . 838 91 91 GLY HA3 H 3.687 . . 839 91 91 GLY CA C 46.263 . . 840 91 91 GLY N N 105.049 . . 841 92 92 ILE H H 8.077 . . 842 92 92 ILE HA H 3.811 . . 843 92 92 ILE HB H 1.493 . . 844 92 92 ILE HG12 H 1.236 . . 845 92 92 ILE HG2 H 1.231 . . 846 92 92 ILE HD1 H 0.737 . . 847 92 92 ILE CA C 62.656 . . 848 92 92 ILE CB C 37.243 . . 849 92 92 ILE CG1 C 29.175 . . 850 92 92 ILE CG2 C 16.064 . . 851 92 92 ILE CD1 C 14.047 . . 852 92 92 ILE N N 122.127 . . 853 93 93 ASP H H 9.094 . . 854 93 93 ASP HA H 4.452 . . 855 93 93 ASP HB2 H 3.044 . . 856 93 93 ASP HB3 H 2.638 . . 857 93 93 ASP CA C 57.357 . . 858 93 93 ASP CB C 38.194 . . 859 93 93 ASP N N 127.038 . . 860 94 94 GLY H H 8.047 . . 861 94 94 GLY HA2 H 3.917 . . 862 94 94 GLY HA3 H 3.828 . . 863 94 94 GLY CA C 44.75 . . 864 94 94 GLY N N 111.411 . . 865 95 95 TRP H H 7.918 . . 866 95 95 TRP HA H 3.738 . . 867 95 95 TRP HB2 H 2.884 . . 868 95 95 TRP HB3 H 3.636 . . 869 95 95 TRP HD1 H 6.387 . . 870 95 95 TRP HE1 H 10.429 . . 871 95 95 TRP HE3 H 7.173 . . 872 95 95 TRP HZ2 H 7.437 . . 873 95 95 TRP HZ3 H 6.841 . . 874 95 95 TRP HH2 H 6.808 . . 875 95 95 TRP CA C 60.852 . . 876 95 95 TRP CB C 28.613 . . 877 95 95 TRP CD1 C 125.782 . . 878 95 95 TRP CE3 C -10.872 . . 879 95 95 TRP CZ2 C 115.347 . . 880 95 95 TRP CZ3 C -8.702 . . 881 95 95 TRP CH2 C -6.333 . . 882 95 95 TRP N N 127.574 . . 883 95 95 TRP NE1 N 106.171 . . 884 96 96 LYS H H 8.625 . . 885 96 96 LYS HA H 4.079 . . 886 96 96 LYS HB2 H 1.851 . . 887 96 96 LYS CA C 59.091 . . 888 96 96 LYS N N 117.374 . . 889 97 97 LYS H H 8.233 . . 890 97 97 LYS HA H 4.021 . . 891 97 97 LYS HB2 H 1.886 . . 892 97 97 LYS CB C 31.542 . . 893 97 97 LYS N N 123.49 . . 894 98 98 ALA H H 7.48 . . 895 98 98 ALA HA H 4.248 . . 896 98 98 ALA HB H 1.208 . . 897 98 98 ALA CA C 51.305 . . 898 98 98 ALA CB C 17.744 . . 899 98 98 ALA N N 120.321 . . 900 99 99 GLY H H 7.867 . . 901 99 99 GLY HA2 H 3.933 . . 902 99 99 GLY HA3 H 3.623 . . 903 99 99 GLY CA C 44.246 . . 904 99 99 GLY N N 106.984 . . 905 100 100 LEU H H 6.958 . . 906 100 100 LEU HA H 4.277 . . 907 100 100 LEU HB2 H 0.232 . . 908 100 100 LEU HB3 H -0.395 . . 909 100 100 LEU HG H 0.63 . . 910 100 100 LEU HD1 H 0.157 . . 911 100 100 LEU HD2 H -0.831 . . 912 100 100 LEU CA C 52.314 . . 913 100 100 LEU CB C 36.786 . . 914 100 100 LEU CG C 25.608 . . 915 100 100 LEU CD1 C 21.049 . . 916 100 100 LEU CD2 C 23.304 . . 917 100 100 LEU N N 122.993 . . 918 101 101 PRO HA H 4.492 . . 919 101 101 PRO HB2 H 2.252 . . 920 101 101 PRO HB3 H 1.8 . . 921 101 101 PRO HG3 H 1.92 . . 922 101 101 PRO HD2 H 3.675 . . 923 101 101 PRO HD3 H 3.614 . . 924 101 101 PRO CB C 32.097 . . 925 101 101 PRO CG C 27.073 . . 926 102 102 VAL H H 7.988 . . 927 102 102 VAL HA H 4.367 . . 928 102 102 VAL HB H 1.734 . . 929 102 102 VAL HG1 H 0.726 . . 930 102 102 VAL HG2 H 0.688 . . 931 102 102 VAL CA C 58.869 . . 932 102 102 VAL CB C 35.351 . . 933 102 102 VAL CG1 C 17.52 . . 934 102 102 VAL N N 111.514 . . 935 103 103 ALA H H 8.919 . . 936 103 103 ALA HA H 4.524 . . 937 103 103 ALA HB H 0.601 . . 938 103 103 ALA CA C 49.793 . . 939 103 103 ALA CB C 18.6 . . 940 103 103 ALA N N 126.676 . . 941 104 104 VAL H H 8.241 . . 942 104 104 VAL HA H 4.475 . . 943 104 104 VAL HB H 1.942 . . 944 104 104 VAL HG1 H 0.842 . . 945 104 104 VAL HG2 H 0.788 . . 946 104 104 VAL CA C 59.374 . . 947 104 104 VAL CB C 33.884 . . 948 104 104 VAL CG1 C 20.545 . . 949 104 104 VAL CG2 C 19.329 . . 950 104 104 VAL N N 121.148 . . 951 105 105 ASN H H 8.15 . . 952 105 105 ASN HA H 4.674 . . 953 105 105 ASN HB2 H 2.86 . . 954 105 105 ASN HB3 H 2.705 . . 955 105 105 ASN HD21 H 6.84 . . 956 105 105 ASN HD22 H 7.493 . . 957 105 105 ASN CA C 53.2 . . 958 105 105 ASN CB C 37.959 . . 959 105 105 ASN N N 123.816 . . 960 105 105 ASN ND2 N 112.879 . . 961 106 106 LYS H H 8.34 . . 962 106 106 LYS N N 123.804 . . 963 107 107 SER HB3 H 4.059 . . 964 108 108 GLN H H 7.883 . . 965 108 108 GLN HA H 4.155 . . 966 108 108 GLN HE21 H 7.139 . . 967 108 108 GLN HE22 H 7.988 . . 968 108 108 GLN N N 127.293 . . 969 108 108 GLN NE2 N 116.305 . . stop_ save_