data_19943 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR structure of the cytoplasmic rhodanese domain of the inner membrane protein YgaP from Escherichia coli ; _BMRB_accession_number 19943 _BMRB_flat_file_name bmr19943.str _Entry_type original _Submission_date 2014-04-26 _Accession_date 2014-04-26 _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" 563 "13C chemical shifts" 306 "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 19944 'Transmembrane domain of the full-length inner membrane protein YgaP from Escherichia coli' 19946 'Cytoplasmic rhodanese 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 submitted _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 '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 19946 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 2 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' 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_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 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 HN(CO)CA' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $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 4.273 . . 2 1 1 ALA HB H 1.312 . . 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 7.874 . . 8 2 2 LEU HA H 4.481 . . 9 2 2 LEU HB2 H 1.563 . . 10 2 2 LEU HB3 H 1.459 . . 11 2 2 LEU HG H 1.796 . . 12 2 2 LEU HD1 H 0.804 . . 13 2 2 LEU HD2 H 0.783 . . 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 4.087 . . 23 3 3 THR HG2 H 1.289 . . 24 3 3 THR CA C 61.391 . . 25 3 3 THR CB C 69.496 . . 26 3 3 THR CG2 C 20.387 . . 27 3 3 THR N N 118.33 . . 28 4 4 THR H H 8.504 . . 29 4 4 THR HA H 5.246 . . 30 4 4 THR HB H 4.123 . . 31 4 4 THR HG2 H 1.204 . . 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 1.584 . . 40 5 5 ILE HG13 H 1.157 . . 41 5 5 ILE HG2 H 0.865 . . 42 5 5 ILE HD1 H 0.347 . . 43 5 5 ILE CA C 57.971 . . 44 5 5 ILE CB C 41.724 . . 45 5 5 ILE CG1 C 26.596 . . 46 5 5 ILE CG2 C 16.855 . . 47 5 5 ILE CD1 C 13.338 . . 48 5 5 ILE N N 122.667 . . 49 6 6 SER H H 9.139 . . 50 6 6 SER HA H 4.785 . . 51 6 6 SER N N 123.156 . . 52 7 7 PRO HA H 4.005 . . 53 7 7 PRO HB2 H 2.295 . . 54 7 7 PRO HB3 H 1.948 . . 55 7 7 PRO HG2 H 2.109 . . 56 7 7 PRO HG3 H 1.651 . . 57 7 7 PRO HD2 H 3.896 . . 58 7 7 PRO HD3 H 3.779 . . 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 8.081 . . 64 8 8 HIS HA H 3.989 . . 65 8 8 HIS HB2 H 3.013 . . 66 8 8 HIS HB3 H 2.949 . . 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 7.62 . . 71 9 9 ASP HA H 4.358 . . 72 9 9 ASP HB2 H 2.822 . . 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 8.808 . . 78 10 10 ALA HA H 3.77 . . 79 10 10 ALA HB H 1.488 . . 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 8.332 . . 84 11 11 GLN HA H 3.991 . . 85 11 11 GLN HB2 H 2.094 . . 86 11 11 GLN HB3 H 2.02 . . 87 11 11 GLN HG2 H 2.346 . . 88 11 11 GLN HG3 H 2.216 . . 89 11 11 GLN HE21 H 6.522 . . 90 11 11 GLN HE22 H 7.457 . . 91 11 11 GLN CA C 59.521 . . 92 11 11 GLN CB C 27.605 . . 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 7.191 . . 97 12 12 GLU HA H 4.023 . . 98 12 12 GLU HB2 H 2.086 . . 99 12 12 GLU HB3 H 2.015 . . 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 3.88 . . 108 13 13 LEU HB2 H 1.507 . . 109 13 13 LEU HB3 H 1.263 . . 110 13 13 LEU HG H 1.303 . . 111 13 13 LEU HD1 H 0.364 . . 112 13 13 LEU HD2 H 0.116 . . 113 13 13 LEU CA C 56.852 . . 114 13 13 LEU CB C 40.92 . . 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 120.678 . . 119 14 14 ILE H H 8.71 . . 120 14 14 ILE HA H 3.892 . . 121 14 14 ILE HB H 1.793 . . 122 14 14 ILE HG12 H 1.592 . . 123 14 14 ILE HG13 H 1.511 . . 124 14 14 ILE HG2 H 0.878 . . 125 14 14 ILE HD1 H 0.743 . . 126 14 14 ILE CA C 63.912 . . 127 14 14 ILE CB C 38.115 . . 128 14 14 ILE CG1 C 27.993 . . 129 14 14 ILE CG2 C 16.007 . . 130 14 14 ILE CD1 C 14.496 . . 131 14 14 ILE N N 123.021 . . 132 15 15 ALA H H 7.758 . . 133 15 15 ALA HA H 4.164 . . 134 15 15 ALA HB H 1.506 . . 135 15 15 ALA CA C 54.257 . . 136 15 15 ALA CB C 17.04 . . 137 15 15 ALA N N 124.504 . . 138 16 16 ARG H H 7.252 . . 139 16 16 ARG HA H 4.385 . . 140 16 16 ARG HB2 H 2.142 . . 141 16 16 ARG HB3 H 1.821 . . 142 16 16 ARG HG2 H 1.673 . . 143 16 16 ARG HG3 H 1.68 . . 144 16 16 ARG HD2 H 2.646 . . 145 16 16 ARG HD3 H 2.66 . . 146 16 16 ARG CA C 55.416 . . 147 16 16 ARG CB C 29.771 . . 148 16 16 ARG CG C 26.596 . . 149 16 16 ARG CD C 42.648 . . 150 16 16 ARG N N 115.99 . . 151 17 17 GLY H H 7.749 . . 152 17 17 GLY HA2 H 4.486 . . 153 17 17 GLY HA3 H 3.62 . . 154 17 17 GLY CA C 44.761 . . 155 17 17 GLY N N 107.981 . . 156 18 18 ALA H H 7.94 . . 157 18 18 ALA HA H 4.223 . . 158 18 18 ALA HB H 0.876 . . 159 18 18 ALA CA C 52.27 . . 160 18 18 ALA CB C 18.643 . . 161 18 18 ALA N N 123.914 . . 162 19 19 LYS H H 7.544 . . 163 19 19 LYS HA H 4.301 . . 164 19 19 LYS HB2 H 1.595 . . 165 19 19 LYS HB3 H 1.416 . . 166 19 19 LYS HG2 H 1.26 . . 167 19 19 LYS HG3 H 0.905 . . 168 19 19 LYS HD2 H 1.53 . . 169 19 19 LYS HE2 H 2.803 . . 170 19 19 LYS HE3 H 2.663 . . 171 19 19 LYS CA C 52.818 . . 172 19 19 LYS CB C 32.856 . . 173 19 19 LYS CG C 23.067 . . 174 19 19 LYS CD C 27.101 . . 175 19 19 LYS CE C 41.22 . . 176 19 19 LYS N N 119.436 . . 177 20 20 LEU H H 8.727 . . 178 20 20 LEU HA H 5.1 . . 179 20 20 LEU HB2 H 1.67 . . 180 20 20 LEU HB3 H 0.992 . . 181 20 20 LEU HG H 0.637 . . 182 20 20 LEU HD1 H 1.268 . . 183 20 20 LEU HD2 H 0.373 . . 184 20 20 LEU CA C 52.314 . . 185 20 20 LEU CB C 43.235 . . 186 20 20 LEU CG C 22.717 . . 187 20 20 LEU CD1 C 26.235 . . 188 20 20 LEU CD2 C 26.235 . . 189 20 20 LEU N N 127.401 . . 190 21 21 ILE H H 9.356 . . 191 21 21 ILE HA H 4.549 . . 192 21 21 ILE HB H 1.579 . . 193 21 21 ILE HG12 H 1.225 . . 194 21 21 ILE HG13 H 0.769 . . 195 21 21 ILE HG2 H 0.81 . . 196 21 21 ILE HD1 H 0.645 . . 197 21 21 ILE CA C 59.589 . . 198 21 21 ILE CB C 38.559 . . 199 21 21 ILE CG1 C 26.596 . . 200 21 21 ILE CG2 C 17.442 . . 201 21 21 ILE CD1 C 13.485 . . 202 21 21 ILE N N 128.186 . . 203 22 22 ASP H H 8.589 . . 204 22 22 ASP HA H 3.809 . . 205 22 22 ASP HB2 H 2.731 . . 206 22 22 ASP HB3 H 2.456 . . 207 22 22 ASP CA C 51.435 . . 208 22 22 ASP CB C 42.103 . . 209 22 22 ASP N N 129.968 . . 210 23 23 ILE H H 7.842 . . 211 23 23 ILE HA H 5.229 . . 212 23 23 ILE HB H 2.041 . . 213 23 23 ILE HG12 H 1.062 . . 214 23 23 ILE HG13 H 0.977 . . 215 23 23 ILE HG2 H 0.978 . . 216 23 23 ILE HD1 H 0.625 . . 217 23 23 ILE CA C 59.374 . . 218 23 23 ILE CB C 37.327 . . 219 23 23 ILE CG1 C 25.084 . . 220 23 23 ILE CG2 C 18.024 . . 221 23 23 ILE CD1 C 15.683 . . 222 23 23 ILE N N 116.266 . . 223 24 24 ARG H H 8.195 . . 224 24 24 ARG HA H 4.169 . . 225 24 24 ARG HB2 H 2.198 . . 226 24 24 ARG HB3 H 2.013 . . 227 24 24 ARG HG2 H 1.892 . . 228 24 24 ARG HG3 H 1.797 . . 229 24 24 ARG HE H 9.126 . . 230 24 24 ARG HH11 H 10.675 . . 231 24 24 ARG HH22 H 7.961 . . 232 24 24 ARG CA C 55.943 . . 233 24 24 ARG CB C 30.135 . . 234 24 24 ARG CG C 26.092 . . 235 24 24 ARG N N 125.001 . . 236 24 24 ARG NE N 84.286 . . 237 24 24 ARG NH1 N 76.666 . . 238 24 24 ARG NH2 N 107.986 . . 239 25 25 ASP H H 7.625 . . 240 25 25 ASP HA H 4.537 . . 241 25 25 ASP HB2 H 2.911 . . 242 25 25 ASP HB3 H 2.668 . . 243 25 25 ASP CA C 53.87 . . 244 25 25 ASP CB C 41.327 . . 245 25 25 ASP N N 112.839 . . 246 26 26 ALA H H 8.73 . . 247 26 26 ALA HA H 3.931 . . 248 26 26 ALA HB H 1.367 . . 249 26 26 ALA CA C 54.931 . . 250 26 26 ALA CB C 17.52 . . 251 26 26 ALA N N 122.145 . . 252 27 27 ASP H H 8.686 . . 253 27 27 ASP HA H 4.299 . . 254 27 27 ASP HB2 H 2.903 . . 255 27 27 ASP HB3 H 2.584 . . 256 27 27 ASP CA C 56.451 . . 257 27 27 ASP CB C 39.174 . . 258 27 27 ASP N N 115.38 . . 259 28 28 GLU H H 7.397 . . 260 28 28 GLU HA H 4.086 . . 261 28 28 GLU HB2 H 2.168 . . 262 28 28 GLU HB3 H 1.932 . . 263 28 28 GLU HG2 H 2.332 . . 264 28 28 GLU HG3 H 2.274 . . 265 28 28 GLU CA C 58.326 . . 266 28 28 GLU CB C 28.689 . . 267 28 28 GLU CG C 35.614 . . 268 28 28 GLU N N 120.081 . . 269 29 29 TYR H H 7.488 . . 270 29 29 TYR HA H 4.083 . . 271 29 29 TYR HB2 H 2.941 . . 272 29 29 TYR HB3 H 2.778 . . 273 29 29 TYR CA C 60.378 . . 274 29 29 TYR CB C 38.699 . . 275 29 29 TYR N N 121.205 . . 276 30 30 LEU H H 8.2 . . 277 30 30 LEU HA H 3.909 . . 278 30 30 LEU HB2 H 1.752 . . 279 30 30 LEU HB3 H 1.627 . . 280 30 30 LEU HG H 1.809 . . 281 30 30 LEU HD1 H 0.924 . . 282 30 30 LEU HD2 H 0.87 . . 283 30 30 LEU CA C 56.348 . . 284 30 30 LEU CB C 41.24 . . 285 30 30 LEU CG C 26.821 . . 286 30 30 LEU CD1 C 23.304 . . 287 30 30 LEU CD2 C 23.304 . . 288 30 30 LEU N N 118.828 . . 289 31 31 ARG H H 7.108 . . 290 31 31 ARG HA H 4.101 . . 291 31 31 ARG HB2 H 1.937 . . 292 31 31 ARG HB3 H 1.795 . . 293 31 31 ARG HG2 H 1.814 . . 294 31 31 ARG HG3 H 1.623 . . 295 31 31 ARG HD2 H 3.243 . . 296 31 31 ARG CA C 58.365 . . 297 31 31 ARG CB C 30.196 . . 298 31 31 ARG CG C 27.101 . . 299 31 31 ARG CD C 42.648 . . 300 31 31 ARG N N 118.22 . . 301 32 32 GLU H H 7.495 . . 302 32 32 GLU HA H 4.885 . . 303 32 32 GLU HB2 H 2.036 . . 304 32 32 GLU HB3 H 1.958 . . 305 32 32 GLU HG2 H 1.857 . . 306 32 32 GLU HG3 H 1.818 . . 307 32 32 GLU CA C 55.339 . . 308 32 32 GLU CB C 31.698 . . 309 32 32 GLU CG C 35.614 . . 310 32 32 GLU N N 117.98 . . 311 33 33 HIS H H 8.274 . . 312 33 33 HIS HA H 4.552 . . 313 33 33 HIS HB2 H 2.939 . . 314 33 33 HIS HB3 H 2.711 . . 315 33 33 HIS CA C 53.766 . . 316 33 33 HIS CB C 29.94 . . 317 33 33 HIS N N 118.257 . . 318 34 34 ILE H H 9.984 . . 319 34 34 ILE HA H 3.946 . . 320 34 34 ILE HB H 1.163 . . 321 34 34 ILE HG12 H 0.931 . . 322 34 34 ILE HG13 H -0.598 . . 323 34 34 ILE HG2 H 0.114 . . 324 34 34 ILE HD1 H -0.905 . . 325 34 34 ILE CA C 59.682 . . 326 34 34 ILE CB C 37.959 . . 327 34 34 ILE CG1 C 27.605 . . 328 34 34 ILE CG2 C 16.007 . . 329 34 34 ILE CD1 C 10.993 . . 330 34 34 ILE N N 127.809 . . 331 35 35 PRO HA H 4.196 . . 332 35 35 PRO HB2 H 2.14 . . 333 35 35 PRO HB3 H 1.553 . . 334 35 35 PRO HG2 H 2.006 . . 335 35 35 PRO HD2 H 3.997 . . 336 35 35 PRO HD3 H 3.954 . . 337 36 36 GLU H H 8.557 . . 338 36 36 GLU HA H 4.087 . . 339 36 36 GLU HB2 H 1.944 . . 340 36 36 GLU HB3 H 1.87 . . 341 36 36 GLU HG2 H 2.298 . . 342 36 36 GLU HG3 H 2.186 . . 343 36 36 GLU CA C 57.861 . . 344 36 36 GLU CB C 28.091 . . 345 36 36 GLU CG C 36.177 . . 346 36 36 GLU N N 114.414 . . 347 37 37 ALA H H 8.098 . . 348 37 37 ALA HA H 4.467 . . 349 37 37 ALA HB H 1.57 . . 350 37 37 ALA CA C 51.978 . . 351 37 37 ALA CB C 20.438 . . 352 37 37 ALA N N 122.882 . . 353 38 38 ASP H H 8.988 . . 354 38 38 ASP HA H 4.843 . . 355 38 38 ASP HB2 H 2.381 . . 356 38 38 ASP HB3 H 1.565 . . 357 38 38 ASP CA C 52.614 . . 358 38 38 ASP CB C 44.402 . . 359 38 38 ASP N N 124.471 . . 360 39 39 LEU H H 8.115 . . 361 39 39 LEU HA H 4.328 . . 362 39 39 LEU HB2 H 1.116 . . 363 39 39 LEU HB3 H -0.334 . . 364 39 39 LEU HG H 1.058 . . 365 39 39 LEU HD1 H 0.51 . . 366 39 39 LEU HD2 H 0.416 . . 367 39 39 LEU CA C 53.846 . . 368 39 39 LEU CB C 41.22 . . 369 39 39 LEU CG C 26.235 . . 370 39 39 LEU CD1 C 20.545 . . 371 39 39 LEU CD2 C 24.579 . . 372 39 39 LEU N N 123.936 . . 373 40 40 ALA H H 8.655 . . 374 40 40 ALA HA H 4.407 . . 375 40 40 ALA HB H 0.995 . . 376 40 40 ALA CA C 48.784 . . 377 40 40 ALA CB C 17.979 . . 378 40 40 ALA N N 131.297 . . 379 41 41 PRO HA H 4.104 . . 380 41 41 PRO HB2 H 2.392 . . 381 41 41 PRO HB3 H 1.64 . . 382 41 41 PRO HG2 H 2.109 . . 383 41 41 PRO HG3 H 2.059 . . 384 41 41 PRO HD2 H 3.43 . . 385 41 41 PRO HD3 H 3.278 . . 386 41 41 PRO CA C 61.391 . . 387 41 41 PRO CB C 32.097 . . 388 41 41 PRO CG C 26.596 . . 389 41 41 PRO CD C 49.288 . . 390 42 42 LEU H H 8.292 . . 391 42 42 LEU HA H 3.871 . . 392 42 42 LEU HB2 H 1.866 . . 393 42 42 LEU HB3 H 1.396 . . 394 42 42 LEU HG H 1.63 . . 395 42 42 LEU HD1 H 0.732 . . 396 42 42 LEU HD2 H 0.671 . . 397 42 42 LEU CA C 57.861 . . 398 42 42 LEU CB C 40.826 . . 399 42 42 LEU CG C 25.588 . . 400 42 42 LEU CD1 C 25.084 . . 401 42 42 LEU CD2 C 21.554 . . 402 42 42 LEU N N 125.573 . . 403 43 43 SER H H 8.434 . . 404 43 43 SER HA H 4.144 . . 405 43 43 SER HB2 H 3.877 . . 406 43 43 SER HB3 H 3.795 . . 407 43 43 SER CA C 60.497 . . 408 43 43 SER CB C 61.416 . . 409 43 43 SER N N 110.669 . . 410 44 44 VAL H H 7.156 . . 411 44 44 VAL HA H 3.824 . . 412 44 44 VAL HB H 2.159 . . 413 44 44 VAL HG1 H 0.952 . . 414 44 44 VAL HG2 H 0.891 . . 415 44 44 VAL CA C 64.924 . . 416 44 44 VAL CB C 31.135 . . 417 44 44 VAL CG1 C 21.545 . . 418 44 44 VAL CG2 C 19.537 . . 419 44 44 VAL N N 123.933 . . 420 45 45 LEU H H 7.979 . . 421 45 45 LEU HA H 3.823 . . 422 45 45 LEU HB2 H 1.969 . . 423 45 45 LEU HB3 H 1.152 . . 424 45 45 LEU HG H 1.592 . . 425 45 45 LEU HD1 H 1.149 . . 426 45 45 LEU HD2 H 0.696 . . 427 45 45 LEU CA C 56.852 . . 428 45 45 LEU CB C 40.798 . . 429 45 45 LEU CG C 25.062 . . 430 45 45 LEU CD1 C 22.717 . . 431 45 45 LEU N N 121.15 . . 432 46 46 GLU H H 8.492 . . 433 46 46 GLU HA H 3.808 . . 434 46 46 GLU HB2 H 2.009 . . 435 46 46 GLU HB3 H 1.931 . . 436 46 46 GLU HG2 H 2.339 . . 437 46 46 GLU HG3 H 2.317 . . 438 46 46 GLU CA C 58.365 . . 439 46 46 GLU CB C 29.624 . . 440 46 46 GLU CG C 36.682 . . 441 46 46 GLU N N 116.256 . . 442 47 47 GLN H H 7.407 . . 443 47 47 GLN HA H 4.279 . . 444 47 47 GLN HB2 H 2.159 . . 445 47 47 GLN HB3 H 2.127 . . 446 47 47 GLN HG2 H 2.489 . . 447 47 47 GLN HG3 H 2.353 . . 448 47 47 GLN HE21 H 6.468 . . 449 47 47 GLN HE22 H 7.72 . . 450 47 47 GLN CA C 56.852 . . 451 47 47 GLN CB C 29.119 . . 452 47 47 GLN CG C 33.269 . . 453 47 47 GLN N N 117.261 . . 454 47 47 GLN NE2 N 112.39 . . 455 48 48 SER H H 8.561 . . 456 48 48 SER HA H 4.554 . . 457 48 48 SER HB2 H 3.902 . . 458 48 48 SER HB3 H 3.799 . . 459 48 48 SER CA C 57.956 . . 460 48 48 SER CB C 63.912 . . 461 48 48 SER N N 111.726 . . 462 49 49 GLY H H 7.836 . . 463 49 49 GLY HA2 H 4.215 . . 464 49 49 GLY HA3 H 3.822 . . 465 49 49 GLY CA C 43.894 . . 466 49 49 GLY N N 111.545 . . 467 50 50 LEU H H 8.546 . . 468 50 50 LEU HA H 4.239 . . 469 50 50 LEU HB2 H 1.649 . . 470 50 50 LEU HB3 H 1.234 . . 471 50 50 LEU HG H 1.523 . . 472 50 50 LEU HD1 H 0.857 . . 473 50 50 LEU HD2 H 0.768 . . 474 50 50 LEU CA C 51.985 . . 475 50 50 LEU CB C 42.674 . . 476 50 50 LEU CG C 27.101 . . 477 50 50 LEU CD1 C 24.579 . . 478 50 50 LEU CD2 C 24.075 . . 479 50 50 LEU N N 121.541 . . 480 51 51 PRO HA H 4.342 . . 481 51 51 PRO HB2 H 2.378 . . 482 51 51 PRO HB3 H 1.71 . . 483 51 51 PRO HG2 H 1.99 . . 484 51 51 PRO CB C 31.639 . . 485 52 52 ALA H H 8.538 . . 486 52 52 ALA HA H 3.849 . . 487 52 52 ALA HB H 1.413 . . 488 52 52 ALA CA C 54.883 . . 489 52 52 ALA CB C 17.715 . . 490 52 52 ALA N N 127.008 . . 491 53 53 LYS H H 8.326 . . 492 53 53 LYS HA H 4.139 . . 493 53 53 LYS HB2 H 1.853 . . 494 53 53 LYS HB3 H 1.736 . . 495 53 53 LYS HG2 H 1.41 . . 496 53 53 LYS HG3 H 1.362 . . 497 53 53 LYS HD2 H 1.666 . . 498 53 53 LYS HD3 H 1.623 . . 499 53 53 LYS HE2 H 2.903 . . 500 53 53 LYS HE3 H 2.898 . . 501 53 53 LYS CA C 56.852 . . 502 53 53 LYS CB C 31.386 . . 503 53 53 LYS CG C 24.075 . . 504 53 53 LYS CD C 27.993 . . 505 53 53 LYS CE C 41.22 . . 506 53 53 LYS N N 114.535 . . 507 54 54 LEU H H 7.745 . . 508 54 54 LEU HA H 4.297 . . 509 54 54 LEU HB2 H 1.702 . . 510 54 54 LEU HB3 H 1.593 . . 511 54 54 LEU HG H 1.493 . . 512 54 54 LEU HD1 H 0.763 . . 513 54 54 LEU HD2 H 0.702 . . 514 54 54 LEU CA C 53.485 . . 515 54 54 LEU CB C 40.857 . . 516 54 54 LEU CG C 26.092 . . 517 54 54 LEU CD1 C 25.062 . . 518 54 54 LEU CD2 C 25.062 . . 519 54 54 LEU N N 118.515 . . 520 55 55 ARG H H 6.938 . . 521 55 55 ARG HA H 3.979 . . 522 55 55 ARG HB2 H 1.765 . . 523 55 55 ARG HB3 H 1.683 . . 524 55 55 ARG HG2 H 1.625 . . 525 55 55 ARG HG3 H 1.459 . . 526 55 55 ARG HD2 H 3.151 . . 527 55 55 ARG HD3 H 3.106 . . 528 55 55 ARG CA C 56.949 . . 529 55 55 ARG CB C 28.613 . . 530 55 55 ARG CG C 26.821 . . 531 55 55 ARG CD C 42.648 . . 532 55 55 ARG N N 117.612 . . 533 56 56 HIS H H 7.237 . . 534 56 56 HIS HA H 4.614 . . 535 56 56 HIS HB2 H 3.015 . . 536 56 56 HIS HB3 H 2.849 . . 537 56 56 HIS CA C 54.879 . . 538 56 56 HIS CB C 32.648 . . 539 56 56 HIS N N 123.269 . . 540 57 57 GLU H H 7.625 . . 541 57 57 GLU HA H 4.036 . . 542 57 57 GLU HB2 H 2.204 . . 543 57 57 GLU HB3 H 1.859 . . 544 57 57 GLU HG2 H 2.481 . . 545 57 57 GLU HG3 H 2.012 . . 546 57 57 GLU CA C 58.871 . . 547 57 57 GLU CB C 29.158 . . 548 57 57 GLU N N 120.895 . . 549 58 58 GLN H H 8.336 . . 550 58 58 GLN HA H 5.425 . . 551 58 58 GLN HB2 H 2.16 . . 552 58 58 GLN HB3 H 1.857 . . 553 58 58 GLN HG2 H 2.04 . . 554 58 58 GLN HG3 H 2.358 . . 555 58 58 GLN CA C 54.91 . . 556 58 58 GLN CB C 32.285 . . 557 58 58 GLN CG C 33.855 . . 558 58 58 GLN N N 118.664 . . 559 59 59 ILE H H 8.687 . . 560 59 59 ILE HA H 4.523 . . 561 59 59 ILE HB H 1.213 . . 562 59 59 ILE HG12 H 1.379 . . 563 59 59 ILE HG2 H 0.874 . . 564 59 59 ILE HD1 H -0.061 . . 565 59 59 ILE CA C 58.869 . . 566 59 59 ILE CB C 42.332 . . 567 59 59 ILE CG1 C 26.821 . . 568 59 59 ILE CG2 C 13.924 . . 569 59 59 ILE CD1 C 16.511 . . 570 59 59 ILE N N 123.505 . . 571 60 60 ILE H H 9.005 . . 572 60 60 ILE HA H 4.996 . . 573 60 60 ILE HB H 1.651 . . 574 60 60 ILE HG12 H 1.426 . . 575 60 60 ILE HG13 H 0.627 . . 576 60 60 ILE HG2 H 0.627 . . 577 60 60 ILE HD1 H 0.621 . . 578 60 60 ILE CA C 57.357 . . 579 60 60 ILE CB C 39.14 . . 580 60 60 ILE CG1 C 25.588 . . 581 60 60 ILE CG2 C 17.577 . . 582 60 60 ILE CD1 C 15.097 . . 583 60 60 ILE N N 126.464 . . 584 61 61 PHE H H 8.933 . . 585 61 61 PHE HA H 5.792 . . 586 61 61 PHE HB2 H 2.825 . . 587 61 61 PHE HB3 H 2.715 . . 588 61 61 PHE HD1 H 7.065 . . 589 61 61 PHE HD2 H 7.065 . . 590 61 61 PHE HE1 H 6.975 . . 591 61 61 PHE HE2 H 6.975 . . 592 61 61 PHE HZ H 6.88 . . 593 61 61 PHE CA C 56.178 . . 594 61 61 PHE CB C 42.879 . . 595 61 61 PHE CD2 C 131.484 . . 596 61 61 PHE CE2 C 129.971 . . 597 61 61 PHE CZ C 127.449 . . 598 61 61 PHE N N 124.441 . . 599 62 62 HIS H H 9.191 . . 600 62 62 HIS HA H 5.93 . . 601 62 62 HIS HB2 H 3.188 . . 602 62 62 HIS HB3 H 2.715 . . 603 62 62 HIS HD1 H 11.383 . . 604 62 62 HIS HD2 H 0.5 . . 605 62 62 HIS CA C 53.322 . . 606 62 62 HIS CB C 35.673 . . 607 62 62 HIS CD2 C 26.092 . . 608 62 62 HIS N N 117.494 . . 609 62 62 HIS ND1 N 197.541 . . 610 63 63 CYS H H 8.131 . . 611 63 63 CYS HA H 5.032 . . 612 63 63 CYS HB2 H 3.672 . . 613 63 63 CYS HB3 H 2.52 . . 614 63 63 CYS CA C 56.131 . . 615 63 63 CYS CB C 28.109 . . 616 63 63 CYS N N 120.22 . . 617 64 64 GLN HE21 H 7.542 . . 618 64 64 GLN HE22 H 8.262 . . 619 64 64 GLN NE2 N 120.709 . . 620 65 65 ALA H H 8.972 . . 621 65 65 ALA HA H 5.088 . . 622 65 65 ALA HB H 1.464 . . 623 65 65 ALA CA C 49.793 . . 624 65 65 ALA CB C 19.775 . . 625 65 65 ALA N N 119.272 . . 626 66 66 GLY H H 8.737 . . 627 66 66 GLY HA2 H 4.508 . . 628 66 66 GLY HA3 H 4.047 . . 629 66 66 GLY CA C 44.934 . . 630 66 66 GLY N N 113.296 . . 631 67 67 LYS H H 8.169 . . 632 67 67 LYS HA H 4.208 . . 633 67 67 LYS HB2 H 2.136 . . 634 67 67 LYS HB3 H 1.905 . . 635 67 67 LYS CA C 58.4 . . 636 67 67 LYS N N 121.3 . . 637 68 68 ARG H H 9.067 . . 638 68 68 ARG HA H 4.2 . . 639 68 68 ARG HG2 H 1.212 . . 640 68 68 ARG HD2 H 2.172 . . 641 68 68 ARG HD3 H 1.903 . . 642 68 68 ARG N N 126.092 . . 643 69 69 THR H H 10.147 . . 644 69 69 THR HA H 3.576 . . 645 69 69 THR HB H 4.109 . . 646 69 69 THR HG1 H 1.906 . . 647 69 69 THR HG2 H 1.127 . . 648 69 69 THR CA C 65.397 . . 649 69 69 THR CB C 66.938 . . 650 69 69 THR CG2 C 23.571 . . 651 69 69 THR N N 117.153 . . 652 70 70 SER H H 7.347 . . 653 70 70 SER HA H 4.126 . . 654 70 70 SER HB2 H 4.001 . . 655 70 70 SER HB3 H 3.926 . . 656 70 70 SER CA C 61.391 . . 657 70 70 SER CB C 65.425 . . 658 70 70 SER N N 113.686 . . 659 71 71 ASN H H 7.863 . . 660 71 71 ASN HA H 4.191 . . 661 71 71 ASN HB2 H 2.813 . . 662 71 71 ASN HB3 H 2.773 . . 663 71 71 ASN HD21 H 6.895 . . 664 71 71 ASN HD22 H 7.506 . . 665 71 71 ASN CA C 54.596 . . 666 71 71 ASN CB C 38.391 . . 667 71 71 ASN N N 118.257 . . 668 71 71 ASN ND2 N 112.39 . . 669 72 72 ASN H H 7.252 . . 670 72 72 ASN HA H 5.126 . . 671 72 72 ASN HB2 H 2.637 . . 672 72 72 ASN HB3 H 2.299 . . 673 72 72 ASN HD21 H 7.173 . . 674 72 72 ASN HD22 H 7.981 . . 675 72 72 ASN CA C 52.343 . . 676 72 72 ASN CB C 39.165 . . 677 72 72 ASN N N 115.529 . . 678 72 72 ASN ND2 N 117.237 . . 679 73 73 ALA H H 7.102 . . 680 73 73 ALA HA H 3.706 . . 681 73 73 ALA HB H 1.488 . . 682 73 73 ALA CA C 56.348 . . 683 73 73 ALA CB C 18.528 . . 684 73 73 ALA N N 125.388 . . 685 74 74 ASP H H 8.365 . . 686 74 74 ASP HA H 4.218 . . 687 74 74 ASP HB2 H 2.596 . . 688 74 74 ASP HB3 H 2.528 . . 689 74 74 ASP CA C 55.844 . . 690 74 74 ASP CB C 38.699 . . 691 74 74 ASP N N 115.501 . . 692 75 75 LYS H H 7.57 . . 693 75 75 LYS HA H 4.028 . . 694 75 75 LYS HB2 H 1.806 . . 695 75 75 LYS HB3 H 1.693 . . 696 75 75 LYS HG2 H 1.426 . . 697 75 75 LYS HG3 H 1.342 . . 698 75 75 LYS HD2 H 1.63 . . 699 75 75 LYS HE2 H 2.932 . . 700 75 75 LYS CA C 57.861 . . 701 75 75 LYS CB C 31.66 . . 702 75 75 LYS CG C 23.89 . . 703 75 75 LYS CD C 27.407 . . 704 75 75 LYS CE C 41.068 . . 705 75 75 LYS N N 122.469 . . 706 76 76 LEU H H 8.069 . . 707 76 76 LEU HA H 3.54 . . 708 76 76 LEU HB2 H 1.526 . . 709 76 76 LEU HB3 H 0.646 . . 710 76 76 LEU HG H 1.329 . . 711 76 76 LEU HD1 H 0.279 . . 712 76 76 LEU HD2 H -0.221 . . 713 76 76 LEU CA C 56.852 . . 714 76 76 LEU CB C 39.239 . . 715 76 76 LEU CG C 25.062 . . 716 76 76 LEU CD1 C 24.476 . . 717 76 76 LEU CD2 C 20.041 . . 718 76 76 LEU N N 119.196 . . 719 77 77 ALA H H 8.062 . . 720 77 77 ALA HA H 3.973 . . 721 77 77 ALA HB H 1.423 . . 722 77 77 ALA CA C 53.792 . . 723 77 77 ALA CB C 17.353 . . 724 77 77 ALA N N 120.302 . . 725 78 78 ALA H H 7.272 . . 726 78 78 ALA HA H 4.138 . . 727 78 78 ALA HB H 1.455 . . 728 78 78 ALA CA C 54.049 . . 729 78 78 ALA CB C 17.52 . . 730 78 78 ALA N N 119.602 . . 731 79 79 ILE H H 8.17 . . 732 79 79 ILE HA H 3.799 . . 733 79 79 ILE HB H 1.821 . . 734 79 79 ILE HG12 H 1.763 . . 735 79 79 ILE HG13 H 1.064 . . 736 79 79 ILE HG2 H 0.865 . . 737 79 79 ILE HD1 H 0.56 . . 738 79 79 ILE CA C 63.614 . . 739 79 79 ILE CB C 38.422 . . 740 79 79 ILE CG1 C 28.579 . . 741 79 79 ILE CG2 C 17.52 . . 742 79 79 ILE CD1 C 13.485 . . 743 79 79 ILE N N 118.809 . . 744 80 80 ALA H H 7.853 . . 745 80 80 ALA HA H 4.443 . . 746 80 80 ALA HB H 1.513 . . 747 80 80 ALA CA C 50.801 . . 748 80 80 ALA CB C 19.612 . . 749 80 80 ALA N N 118.736 . . 750 81 81 ALA H H 7.19 . . 751 81 81 ALA HA H 4.443 . . 752 81 81 ALA HB H 1.421 . . 753 81 81 ALA CA C 51.305 . . 754 81 81 ALA CB C 16.511 . . 755 81 81 ALA N N 124.485 . . 756 82 82 PRO HB2 H 2.46 . . 757 82 82 PRO HB3 H 1.979 . . 758 82 82 PRO HG2 H 1.899 . . 759 82 82 PRO HG3 H 1.669 . . 760 82 82 PRO HD2 H 3.493 . . 761 82 82 PRO HD3 H 3.383 . . 762 82 82 PRO CG C 23.571 . . 763 82 82 PRO CD C 48.784 . . 764 83 83 ALA H H 8.472 . . 765 83 83 ALA HA H 4.13 . . 766 83 83 ALA HB H 1.322 . . 767 83 83 ALA CA C 52.314 . . 768 83 83 ALA CB C 19.001 . . 769 83 83 ALA N N 128.367 . . 770 84 84 GLU H H 8.101 . . 771 84 84 GLU HA H 4.224 . . 772 84 84 GLU HB2 H 2.011 . . 773 84 84 GLU HB3 H 1.93 . . 774 84 84 GLU HG2 H 2.204 . . 775 84 84 GLU HG3 H 2.115 . . 776 84 84 GLU CA C 55.937 . . 777 84 84 GLU CB C 30.213 . . 778 84 84 GLU CG C 35.614 . . 779 84 84 GLU N N 122.108 . . 780 85 85 ILE H H 7.839 . . 781 85 85 ILE HA H 5.226 . . 782 85 85 ILE HB H 1.681 . . 783 85 85 ILE HG12 H 1.45 . . 784 85 85 ILE HG13 H 1.428 . . 785 85 85 ILE HG2 H 0.9 . . 786 85 85 ILE HD1 H 0.785 . . 787 85 85 ILE CA C 58.365 . . 788 85 85 ILE CB C 39.707 . . 789 85 85 ILE CG1 C 26.092 . . 790 85 85 ILE CG2 C 18.614 . . 791 85 85 ILE CD1 C 14.494 . . 792 85 85 ILE N N 122.808 . . 793 86 86 PHE H H 8.986 . . 794 86 86 PHE HA H 5.393 . . 795 86 86 PHE HB2 H 2.853 . . 796 86 86 PHE HB3 H 2.631 . . 797 86 86 PHE HD1 H 6.957 . . 798 86 86 PHE HD2 H 6.957 . . 799 86 86 PHE HE1 H 7.05 . . 800 86 86 PHE HE2 H 7.05 . . 801 86 86 PHE HZ H 7.146 . . 802 86 86 PHE CA C 54.509 . . 803 86 86 PHE CB C 42.878 . . 804 86 86 PHE CD2 C 131.484 . . 805 86 86 PHE CE2 C 129.467 . . 806 86 86 PHE CZ C 128.962 . . 807 86 86 PHE N N 122.937 . . 808 87 87 LEU H H 8.789 . . 809 87 87 LEU HA H 5.302 . . 810 87 87 LEU HB2 H 1.895 . . 811 87 87 LEU HB3 H 1.388 . . 812 87 87 LEU HG H 1.602 . . 813 87 87 LEU HD1 H 0.844 . . 814 87 87 LEU HD2 H 0.793 . . 815 87 87 LEU CA C 51.81 . . 816 87 87 LEU CB C 42.059 . . 817 87 87 LEU CG C 26.092 . . 818 87 87 LEU CD1 C 23.304 . . 819 87 87 LEU CD2 C 24.579 . . 820 87 87 LEU N N 120.712 . . 821 88 88 LEU H H 8.227 . . 822 88 88 LEU HA H 4.434 . . 823 88 88 LEU HB2 H 2.048 . . 824 88 88 LEU HB3 H 0.953 . . 825 88 88 LEU HG H 1.617 . . 826 88 88 LEU HD1 H 0.844 . . 827 88 88 LEU HD2 H 0.475 . . 828 88 88 LEU CA C 54.331 . . 829 88 88 LEU CB C 42.648 . . 830 88 88 LEU CG C 25.588 . . 831 88 88 LEU CD1 C 23.571 . . 832 88 88 LEU CD2 C 26.092 . . 833 88 88 LEU N N 125.02 . . 834 89 89 GLU H H 9.343 . . 835 89 89 GLU HA H 3.881 . . 836 89 89 GLU HB2 H 1.946 . . 837 89 89 GLU HB3 H 1.739 . . 838 89 89 GLU N N 136.369 . . 839 90 90 ASP H H 9.022 . . 840 90 90 ASP HA H 4.175 . . 841 90 90 ASP HB2 H 2.938 . . 842 90 90 ASP HB3 H 2.064 . . 843 90 90 ASP N N 120.709 . . 844 91 91 GLY H H 7.858 . . 845 91 91 GLY HA2 H 3.764 . . 846 91 91 GLY HA3 H 3.687 . . 847 91 91 GLY CA C 46.263 . . 848 91 91 GLY N N 105.049 . . 849 92 92 ILE H H 8.076 . . 850 92 92 ILE HA H 3.888 . . 851 92 92 ILE HB H 1.493 . . 852 92 92 ILE HG12 H 1.187 . . 853 92 92 ILE HG2 H 1.228 . . 854 92 92 ILE HD1 H 0.741 . . 855 92 92 ILE CA C 61.9 . . 856 92 92 ILE CB C 37.243 . . 857 92 92 ILE CG1 C 29.175 . . 858 92 92 ILE CG2 C 16.064 . . 859 92 92 ILE CD1 C 14.047 . . 860 92 92 ILE N N 122.127 . . 861 93 93 ASP H H 9.089 . . 862 93 93 ASP HA H 4.443 . . 863 93 93 ASP HB2 H 3.044 . . 864 93 93 ASP HB3 H 2.681 . . 865 93 93 ASP CA C 57.357 . . 866 93 93 ASP CB C 38.194 . . 867 93 93 ASP N N 127.038 . . 868 94 94 GLY H H 8.046 . . 869 94 94 GLY HA2 H 3.908 . . 870 94 94 GLY HA3 H 3.828 . . 871 94 94 GLY CA C 44.75 . . 872 94 94 GLY N N 111.411 . . 873 95 95 TRP H H 7.918 . . 874 95 95 TRP HA H 3.798 . . 875 95 95 TRP HB2 H 2.884 . . 876 95 95 TRP HB3 H 3.636 . . 877 95 95 TRP HD1 H 6.393 . . 878 95 95 TRP HE1 H 10.448 . . 879 95 95 TRP HE3 H 7.033 . . 880 95 95 TRP HZ2 H 7.437 . . 881 95 95 TRP HZ3 H 6.731 . . 882 95 95 TRP HH2 H 6.847 . . 883 95 95 TRP CA C 60.852 . . 884 95 95 TRP CB C 28.663 . . 885 95 95 TRP CD1 C 125.937 . . 886 95 95 TRP CE3 C -10.872 . . 887 95 95 TRP CZ2 C 115.347 . . 888 95 95 TRP CZ3 C -8.702 . . 889 95 95 TRP CH2 C -6.333 . . 890 95 95 TRP N N 127.574 . . 891 95 95 TRP NE1 N 134.412 . . 892 96 96 LYS H H 8.625 . . 893 96 96 LYS HA H 4.079 . . 894 96 96 LYS HB2 H 1.887 . . 895 96 96 LYS HB3 H 1.861 . . 896 96 96 LYS CA C 59.091 . . 897 96 96 LYS CB C 31.623 . . 898 96 96 LYS N N 117.374 . . 899 97 97 LYS H H 8.233 . . 900 97 97 LYS HA H 4.021 . . 901 97 97 LYS HB2 H 1.941 . . 902 97 97 LYS CA C 58.787 . . 903 97 97 LYS CB C 31.542 . . 904 97 97 LYS N N 123.49 . . 905 98 98 ALA H H 7.48 . . 906 98 98 ALA HA H 4.246 . . 907 98 98 ALA HB H 1.255 . . 908 98 98 ALA CA C 51.305 . . 909 98 98 ALA CB C 17.744 . . 910 98 98 ALA N N 120.321 . . 911 99 99 GLY H H 7.866 . . 912 99 99 GLY HA2 H 3.986 . . 913 99 99 GLY HA3 H 3.67 . . 914 99 99 GLY CA C 44.246 . . 915 99 99 GLY N N 106.984 . . 916 100 100 LEU H H 6.943 . . 917 100 100 LEU HA H 4.277 . . 918 100 100 LEU HB2 H 0.325 . . 919 100 100 LEU HB3 H -0.338 . . 920 100 100 LEU HG H 0.674 . . 921 100 100 LEU HD1 H 0.246 . . 922 100 100 LEU HD2 H -0.755 . . 923 100 100 LEU CA C 52.314 . . 924 100 100 LEU CB C 36.704 . . 925 100 100 LEU CG C 25.612 . . 926 100 100 LEU CD1 C 21.049 . . 927 100 100 LEU CD2 C 23.304 . . 928 100 100 LEU N N 122.993 . . 929 101 101 PRO HA H 4.547 . . 930 101 101 PRO HB2 H 2.287 . . 931 101 101 PRO HB3 H 1.865 . . 932 101 101 PRO HG2 H 2.125 . . 933 101 101 PRO HG3 H 1.988 . . 934 101 101 PRO HD2 H 3.675 . . 935 101 101 PRO HD3 H 3.651 . . 936 101 101 PRO CB C 32.097 . . 937 102 102 VAL H H 7.964 . . 938 102 102 VAL HA H 4.455 . . 939 102 102 VAL HB H 1.798 . . 940 102 102 VAL HG1 H 0.799 . . 941 102 102 VAL HG2 H 0.752 . . 942 102 102 VAL CA C 58.869 . . 943 102 102 VAL CB C 35.351 . . 944 102 102 VAL CG1 C 17.52 . . 945 102 102 VAL N N 111.514 . . 946 103 103 ALA H H 8.933 . . 947 103 103 ALA HA H 4.528 . . 948 103 103 ALA HB H 0.638 . . 949 103 103 ALA CA C 49.793 . . 950 103 103 ALA CB C 18.589 . . 951 103 103 ALA N N 126.676 . . 952 104 104 VAL H H 8.195 . . 953 104 104 VAL HA H 4.52 . . 954 104 104 VAL HB H 2.044 . . 955 104 104 VAL HG1 H 0.929 . . 956 104 104 VAL HG2 H 0.871 . . 957 104 104 VAL CA C 59.374 . . 958 104 104 VAL CB C 33.884 . . 959 104 104 VAL CG1 C 20.545 . . 960 104 104 VAL CG2 C 19.2 . . 961 104 104 VAL N N 120.8 . . 962 105 105 ASN H H 8.119 . . 963 105 105 ASN HA H 4.731 . . 964 105 105 ASN HB2 H 2.894 . . 965 105 105 ASN HB3 H 2.704 . . 966 105 105 ASN HD21 H 6.84 . . 967 105 105 ASN HD22 H 7.493 . . 968 105 105 ASN CA C 53.2 . . 969 105 105 ASN CB C 37.959 . . 970 105 105 ASN N N 123.826 . . 971 105 105 ASN ND2 N 112.879 . . 972 106 106 LYS H H 8.34 . . 973 106 106 LYS N N 123.804 . . 974 107 107 SER H H 8.126 . . 975 107 107 SER HB3 H 4.056 . . 976 108 108 GLN H H 7.883 . . 977 108 108 GLN HA H 4.154 . . 978 108 108 GLN HE21 H 7.139 . . 979 108 108 GLN HE22 H 7.988 . . 980 108 108 GLN N N 127.293 . . 981 108 108 GLN NE2 N 116.305 . . stop_ save_