data_19751 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ORF2 ; _BMRB_accession_number 19751 _BMRB_flat_file_name bmr19751.str _Entry_type original _Submission_date 2014-01-24 _Accession_date 2014-01-24 _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 Miyakawa Takuya . . 2 Kobayashi Hidetomo . . 3 Tashiro Mitsuru . . 4 Yamanaka Hiroyasu . . 5 Tanokura Masaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 646 "13C chemical shifts" 416 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-23 original author . stop_ _Original_release_date 2015-03-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for Action of the External Chaperone for a Propeptide-deficient Serine Protease from Aeromonas sobria' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25784551 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kobayashi Hidetomo . . 2 Yoshida Toru . . 3 Miyakawa Takuya . . 4 Tashiro Mitsuru . . 5 Okamoto Keinosuke . . 6 Yamanaka Hiroyasu . . 7 Tanokura Masaru . . 8 Tsuge Hideaki . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ORF2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ORF2 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13751.540 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GPVQESVTMDGKQYSTIEVN GQTYLIPDNGSKKRVARSLD SKVPQQTLRRGDVLMQGAAS PELTVSGTLLVEADDASAKA LATRHGLNFKQSSGGIALLE AKPGTDLNAIATKLKSEGVN VQIELSGAEQQPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 0 VAL 4 1 GLN 5 2 GLU 6 3 SER 7 4 VAL 8 5 THR 9 6 MET 10 7 ASP 11 8 GLY 12 9 LYS 13 10 GLN 14 11 TYR 15 12 SER 16 13 THR 17 14 ILE 18 15 GLU 19 16 VAL 20 17 ASN 21 18 GLY 22 19 GLN 23 20 THR 24 21 TYR 25 22 LEU 26 23 ILE 27 24 PRO 28 25 ASP 29 26 ASN 30 27 GLY 31 28 SER 32 29 LYS 33 30 LYS 34 31 ARG 35 32 VAL 36 33 ALA 37 34 ARG 38 35 SER 39 36 LEU 40 37 ASP 41 38 SER 42 39 LYS 43 40 VAL 44 41 PRO 45 42 GLN 46 43 GLN 47 44 THR 48 45 LEU 49 46 ARG 50 47 ARG 51 48 GLY 52 49 ASP 53 50 VAL 54 51 LEU 55 52 MET 56 53 GLN 57 54 GLY 58 55 ALA 59 56 ALA 60 57 SER 61 58 PRO 62 59 GLU 63 60 LEU 64 61 THR 65 62 VAL 66 63 SER 67 64 GLY 68 65 THR 69 66 LEU 70 67 LEU 71 68 VAL 72 69 GLU 73 70 ALA 74 71 ASP 75 72 ASP 76 73 ALA 77 74 SER 78 75 ALA 79 76 LYS 80 77 ALA 81 78 LEU 82 79 ALA 83 80 THR 84 81 ARG 85 82 HIS 86 83 GLY 87 84 LEU 88 85 ASN 89 86 PHE 90 87 LYS 91 88 GLN 92 89 SER 93 90 SER 94 91 GLY 95 92 GLY 96 93 ILE 97 94 ALA 98 95 LEU 99 96 LEU 100 97 GLU 101 98 ALA 102 99 LYS 103 100 PRO 104 101 GLY 105 102 THR 106 103 ASP 107 104 LEU 108 105 ASN 109 106 ALA 110 107 ILE 111 108 ALA 112 109 THR 113 110 LYS 114 111 LEU 115 112 LYS 116 113 SER 117 114 GLU 118 115 GLY 119 116 VAL 120 117 ASN 121 118 VAL 122 119 GLN 123 120 ILE 124 121 GLU 125 122 LEU 126 123 SER 127 124 GLY 128 125 ALA 129 126 GLU 130 127 GLN 131 128 GLN 132 129 PRO 133 130 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MK4 "Solution Structure Of Orf2" 100.00 133 100.00 100.00 7.28e-89 PDB 3WQB "Crystal Structure Of Aeromonas Sobria Serine Protease (asp) And The Chaperone (orf2) Complex" 100.00 148 98.50 98.50 1.91e-86 GB AEB49524 "hypothetical protein B565_1489 [Aeromonas veronii B565]" 97.74 152 96.92 99.23 2.07e-83 GB AHH32619 "hypothetical protein [Aeromonas sobria]" 97.74 152 100.00 100.00 3.09e-86 GB EKB12965 "hypothetical protein HMPREF1169_02191 [Aeromonas veronii AER397]" 97.74 152 96.92 99.23 2.07e-83 GB EKB17107 "hypothetical protein HMPREF1167_00400 [Aeromonas veronii AER39]" 97.74 152 96.92 98.46 5.00e-83 GB EKB21458 "hypothetical protein HMPREF1170_03001 [Aeromonas veronii AMC35]" 97.74 152 96.92 98.46 3.85e-83 REF WP_005333882 "hypothetical protein [Aeromonas veronii]" 97.74 152 96.92 98.46 5.00e-83 REF WP_005352955 "hypothetical protein [Aeromonas veronii]" 97.74 152 96.92 99.23 2.07e-83 REF WP_005361466 "hypothetical protein [Aeromonas veronii]" 97.74 152 96.92 98.46 3.85e-83 REF WP_019445376 "hypothetical protein [Aeromonas sp. 159]" 97.74 152 98.46 100.00 1.85e-85 REF WP_021229060 "hypothetical protein [Aeromonas veronii]" 97.74 152 99.23 99.23 1.52e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity g-proteobacteria 646 Bacteria . Aeromonas sobria 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 $entity 'recombinant technology' . Escherichia coli . pET-11 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 $entity 0.9 mM '[U-99% 13C; U-99% 15N]' MOPS 18 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'peak picking' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.67 internal indirect . . . 0.2515 water H 1 protons ppm 4.67 internal direct . . . 1.0 water N 15 protons ppm 4.67 internal indirect . . . 0.1013 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 C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 ORF2 _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 4 GLN H H 8.193 . . 2 1 4 GLN HA H 4.384 . . 3 1 4 GLN HB2 H 2.103 . . 4 1 4 GLN HB3 H 1.988 . . 5 1 4 GLN HG2 H 2.343 . . 6 1 4 GLN HG3 H 2.343 . . 7 1 4 GLN CA C 55.875 . . 8 1 4 GLN CB C 29.731 . . 9 1 4 GLN CG C 33.852 . . 10 1 4 GLN N N 119.674 . . 11 2 5 GLU H H 8.617 . . 12 2 5 GLU HA H 4.235 . . 13 2 5 GLU HB2 H 1.932 . . 14 2 5 GLU HB3 H 2.027 . . 15 2 5 GLU HG2 H 2.252 . . 16 2 5 GLU HG3 H 2.252 . . 17 2 5 GLU C C 175.712 . . 18 2 5 GLU CA C 56.632 . . 19 2 5 GLU CB C 29.971 . . 20 2 5 GLU CG C 36.246 . . 21 2 5 GLU N N 122.196 . . 22 3 6 SER H H 8.305 . . 23 3 6 SER HA H 4.597 . . 24 3 6 SER HB2 H 3.811 . . 25 3 6 SER HB3 H 3.811 . . 26 3 6 SER C C 174.294 . . 27 3 6 SER CA C 58.386 . . 28 3 6 SER CB C 64.039 . . 29 3 6 SER N N 116.623 . . 30 4 7 VAL H H 8.303 . . 31 4 7 VAL HA H 4.309 . . 32 4 7 VAL HB H 2.115 . . 33 4 7 VAL HG1 H 0.94 . . 34 4 7 VAL HG2 H 0.942 . . 35 4 7 VAL C C 176.177 . . 36 4 7 VAL CA C 61.709 . . 37 4 7 VAL CB C 33.355 . . 38 4 7 VAL CG1 C 20.829 . . 39 4 7 VAL N N 121.759 . . 40 5 8 THR H H 8.319 . . 41 5 8 THR HA H 4.592 . . 42 5 8 THR HB H 4.133 . . 43 5 8 THR HG2 H 1.152 . . 44 5 8 THR C C 173.579 . . 45 5 8 THR CA C 62.022 . . 46 5 8 THR CB C 70.047 . . 47 5 8 THR CG2 C 20.604 . . 48 5 8 THR N N 118.335 . . 49 6 9 MET H H 8.035 . . 50 6 9 MET CA C 57.26 . . 51 6 9 MET CB C 33.78 . . 52 6 9 MET N N 123.858 . . 53 7 10 ASP HA H 4.497 . . 54 7 10 ASP HB2 H 2.696 . . 55 7 10 ASP HB3 H 2.696 . . 56 7 10 ASP CA C 55.15 . . 57 7 10 ASP CB C 41.264 . . 58 8 11 GLY H H 8.386 . . 59 8 11 GLY HA2 H 3.994 . . 60 8 11 GLY HA3 H 3.826 . . 61 8 11 GLY CA C 45.613 . . 62 8 11 GLY N N 114.13 . . 63 9 12 LYS H H 8.021 . . 64 9 12 LYS HA H 4.344 . . 65 9 12 LYS HB2 H 1.63 . . 66 9 12 LYS HB3 H 1.63 . . 67 9 12 LYS HG2 H 1.316 . . 68 9 12 LYS HG3 H 1.316 . . 69 9 12 LYS HD2 H 0.897 . . 70 9 12 LYS HD3 H 0.897 . . 71 9 12 LYS HE2 H 2.625 . . 72 9 12 LYS HE3 H 2.625 . . 73 9 12 LYS N N 120.803 . . 74 10 13 GLN H H 8.246 . . 75 10 13 GLN HA H 4.467 . . 76 10 13 GLN HB2 H 1.98 . . 77 10 13 GLN HB3 H 1.98 . . 78 10 13 GLN HG2 H 2.237 . . 79 10 13 GLN HG3 H 2.237 . . 80 10 13 GLN CA C 55.281 . . 81 10 13 GLN CB C 30.41 . . 82 10 13 GLN CG C 33.718 . . 83 10 13 GLN N N 120.522 . . 84 11 14 TYR H H 8.873 . . 85 11 14 TYR HA H 4.299 . . 86 11 14 TYR HB2 H 3.199 . . 87 11 14 TYR HB3 H 3.199 . . 88 11 14 TYR CA C 56.949 . . 89 11 14 TYR CB C 43.274 . . 90 11 14 TYR N N 121.213 . . 91 12 15 SER H H 9.047 . . 92 12 15 SER HA H 4.715 . . 93 12 15 SER HB2 H 3.847 . . 94 12 15 SER HB3 H 3.847 . . 95 12 15 SER CA C 57.374 . . 96 12 15 SER CB C 63.946 . . 97 12 15 SER N N 117.406 . . 98 13 16 THR H H 8.235 . . 99 13 16 THR HA H 4.929 . . 100 13 16 THR HB H 3.955 . . 101 13 16 THR HG2 H 1.092 . . 102 13 16 THR CA C 60.716 . . 103 13 16 THR CB C 71.808 . . 104 13 16 THR N N 112.091 . . 105 14 17 ILE H H 9.108 . . 106 14 17 ILE N N 120.891 . . 107 15 18 GLU H H 8.3 . . 108 15 18 GLU N N 127.598 . . 109 16 19 VAL H H 9.32 . . 110 16 19 VAL HA H 4.284 . . 111 16 19 VAL HB H 2.074 . . 112 16 19 VAL HG1 H 0.889 . . 113 16 19 VAL HG2 H 0.889 . . 114 16 19 VAL CA C 61.835 . . 115 16 19 VAL CB C 34.896 . . 116 16 19 VAL CG1 C 20.398 . . 117 16 19 VAL N N 126.224 . . 118 17 20 ASN H H 9.31 . . 119 17 20 ASN HA H 5.164 . . 120 17 20 ASN HB2 H 2.739 . . 121 17 20 ASN HB3 H 2.65 . . 122 17 20 ASN CA C 53.549 . . 123 17 20 ASN CB C 37.215 . . 124 17 20 ASN N N 123.394 . . 125 18 21 GLY H H 9.024 . . 126 18 21 GLY HA2 H 3.961 . . 127 18 21 GLY HA3 H 3.961 . . 128 19 22 GLN H H 7.99 . . 129 19 22 GLN N N 119.994 . . 130 20 23 THR H H 8.401 . . 131 20 23 THR HA H 4.384 . . 132 20 23 THR HB H 3.873 . . 133 20 23 THR HG2 H 1.169 . . 134 20 23 THR CA C 63.334 . . 135 20 23 THR CB C 69.401 . . 136 20 23 THR N N 117.472 . . 137 21 24 TYR H H 9.367 . . 138 21 24 TYR HA H 4.162 . . 139 21 24 TYR HB2 H 3.173 . . 140 21 24 TYR HB3 H 3.173 . . 141 21 24 TYR CA C 57.487 . . 142 21 24 TYR CB C 43.33 . . 143 21 24 TYR N N 126.847 . . 144 22 25 LEU H H 9.06 . . 145 22 25 LEU HA H 4.192 . . 146 22 25 LEU HB2 H 1.577 . . 147 22 25 LEU HB3 H 1.577 . . 148 22 25 LEU HG H 1.577 . . 149 22 25 LEU HD1 H 0.895 . . 150 22 25 LEU HD2 H 0.85 . . 151 22 25 LEU CA C 56.922 . . 152 22 25 LEU CB C 43.212 . . 153 22 25 LEU CD1 C 25.161 . . 154 22 25 LEU CD2 C 23.503 . . 155 22 25 LEU N N 118.537 . . 156 24 27 PRO HA H 4.391 . . 157 24 27 PRO HB2 H 1.853 . . 158 24 27 PRO HB3 H 2.304 . . 159 24 27 PRO HG2 H 2.037 . . 160 24 27 PRO HG3 H 2.037 . . 161 24 27 PRO HD2 H 3.901 . . 162 24 27 PRO HD3 H 3.901 . . 163 24 27 PRO CA C 63.334 . . 164 24 27 PRO CB C 32.14 . . 165 24 27 PRO CG C 27.329 . . 166 24 27 PRO CD C 50.761 . . 167 25 28 ASP H H 8.324 . . 168 25 28 ASP HA H 4.592 . . 169 25 28 ASP HB2 H 2.709 . . 170 25 28 ASP HB3 H 2.602 . . 171 25 28 ASP CA C 54.308 . . 172 25 28 ASP CB C 41.087 . . 173 25 28 ASP N N 121.554 . . 174 26 29 ASN HA H 4.739 . . 175 26 29 ASN HB2 H 2.839 . . 176 26 29 ASN HB3 H 2.839 . . 177 26 29 ASN CA C 52.656 . . 178 26 29 ASN CB C 39.132 . . 179 27 30 GLY H H 8.494 . . 180 27 30 GLY HA2 H 3.964 . . 181 27 30 GLY HA3 H 3.964 . . 182 27 30 GLY CA C 45.414 . . 183 27 30 GLY N N 109.206 . . 184 28 31 SER H H 8.372 . . 185 28 31 SER HA H 4.384 . . 186 28 31 SER HB2 H 3.869 . . 187 28 31 SER HB3 H 3.869 . . 188 28 31 SER CA C 60.226 . . 189 28 31 SER CB C 63.818 . . 190 28 31 SER N N 116.238 . . 191 29 32 LYS H H 8.027 . . 192 29 32 LYS HA H 4.331 . . 193 29 32 LYS HB2 H 1.8 . . 194 29 32 LYS HB3 H 1.8 . . 195 29 32 LYS HG2 H 1.421 . . 196 29 32 LYS HG3 H 1.421 . . 197 29 32 LYS HD2 H 1.659 . . 198 29 32 LYS HD3 H 1.659 . . 199 29 32 LYS HE2 H 2.979 . . 200 29 32 LYS HE3 H 2.979 . . 201 29 32 LYS CA C 56.353 . . 202 29 32 LYS CB C 33.347 . . 203 29 32 LYS CG C 24.716 . . 204 29 32 LYS CD C 29.058 . . 205 29 32 LYS CE C 42.194 . . 206 29 32 LYS N N 121.905 . . 207 30 33 LYS H H 8.223 . . 208 30 33 LYS HA H 4.294 . . 209 30 33 LYS HB2 H 1.729 . . 210 30 33 LYS HB3 H 1.729 . . 211 30 33 LYS HG2 H 1.414 . . 212 30 33 LYS HG3 H 1.414 . . 213 30 33 LYS HD2 H 1.66 . . 214 30 33 LYS HD3 H 1.66 . . 215 30 33 LYS HE2 H 2.981 . . 216 30 33 LYS HE3 H 2.981 . . 217 30 33 LYS CA C 56.214 . . 218 30 33 LYS CB C 33.171 . . 219 30 33 LYS CG C 24.656 . . 220 30 33 LYS CD C 29.013 . . 221 30 33 LYS CE C 42.18 . . 222 30 33 LYS N N 122.663 . . 223 31 34 ARG H H 8.404 . . 224 31 34 ARG HA H 4.355 . . 225 31 34 ARG HB2 H 1.824 . . 226 31 34 ARG HB3 H 1.71 . . 227 31 34 ARG HG2 H 1.574 . . 228 31 34 ARG HG3 H 1.624 . . 229 31 34 ARG HD2 H 3.188 . . 230 31 34 ARG HD3 H 3.188 . . 231 31 34 ARG CA C 56.295 . . 232 31 34 ARG CB C 31.854 . . 233 31 34 ARG CG C 26.767 . . 234 31 34 ARG CD C 43.342 . . 235 31 34 ARG N N 123.469 . . 236 32 35 VAL H H 8.214 . . 237 32 35 VAL HA H 4.243 . . 238 32 35 VAL HB H 2.107 . . 239 32 35 VAL HG1 H 0.927 . . 240 32 35 VAL HG2 H 0.927 . . 241 32 35 VAL CA C 62.316 . . 242 32 35 VAL CB C 32.863 . . 243 32 35 VAL CG1 C 20.426 . . 244 32 35 VAL N N 122.456 . . 245 33 36 ALA H H 8.374 . . 246 33 36 ALA HA H 4.302 . . 247 33 36 ALA HB H 1.378 . . 248 33 36 ALA CA C 52.617 . . 249 33 36 ALA CB C 19.308 . . 250 33 36 ALA N N 127.685 . . 251 34 37 ARG H H 8.652 . . 252 34 37 ARG HA H 4.323 . . 253 34 37 ARG HB2 H 2.049 . . 254 34 37 ARG HB3 H 1.927 . . 255 34 37 ARG HG2 H 1.812 . . 256 34 37 ARG HG3 H 1.812 . . 257 34 37 ARG HD2 H 2.265 . . 258 34 37 ARG HD3 H 2.265 . . 259 34 37 ARG CA C 56.82 . . 260 34 37 ARG CB C 30.16 . . 261 34 37 ARG N N 119.922 . . 262 35 38 SER H H 8.359 . . 263 35 38 SER HA H 4.543 . . 264 35 38 SER HB2 H 3.849 . . 265 35 38 SER HB3 H 3.849 . . 266 35 38 SER CA C 58.44 . . 267 35 38 SER CB C 64.094 . . 268 35 38 SER N N 116.881 . . 269 36 39 LEU H H 8.546 . . 270 36 39 LEU HA H 4.373 . . 271 36 39 LEU HB2 H 1.625 . . 272 36 39 LEU HB3 H 1.625 . . 273 36 39 LEU HG H 1.621 . . 274 36 39 LEU HD1 H 0.916 . . 275 36 39 LEU HD2 H 0.883 . . 276 36 39 LEU CA C 55.594 . . 277 36 39 LEU CB C 42.278 . . 278 36 39 LEU CG C 26.91 . . 279 36 39 LEU CD1 C 24.798 . . 280 36 39 LEU CD2 C 23.157 . . 281 36 39 LEU N N 124.595 . . 282 37 40 ASP H H 8.186 . . 283 37 40 ASP HA H 4.592 . . 284 37 40 ASP HB2 H 2.683 . . 285 37 40 ASP HB3 H 2.606 . . 286 37 40 ASP CA C 54.308 . . 287 37 40 ASP CB C 41.182 . . 288 37 40 ASP N N 119.422 . . 289 38 41 SER H H 8.177 . . 290 38 41 SER HA H 4.45 . . 291 38 41 SER HB2 H 3.854 . . 292 38 41 SER HB3 H 3.854 . . 293 38 41 SER CA C 58.499 . . 294 38 41 SER CB C 63.818 . . 295 38 41 SER N N 116.413 . . 296 39 42 LYS H H 8.379 . . 297 39 42 LYS HA H 4.337 . . 298 39 42 LYS HB2 H 1.776 . . 299 39 42 LYS HB3 H 1.776 . . 300 39 42 LYS HG2 H 1.438 . . 301 39 42 LYS HG3 H 1.366 . . 302 39 42 LYS HD2 H 1.659 . . 303 39 42 LYS HD3 H 1.659 . . 304 39 42 LYS HE2 H 2.982 . . 305 39 42 LYS HE3 H 2.982 . . 306 39 42 LYS CA C 56.679 . . 307 39 42 LYS CB C 32.232 . . 308 39 42 LYS CG C 24.59 . . 309 39 42 LYS CD C 29.014 . . 310 39 42 LYS CE C 42.155 . . 311 39 42 LYS N N 123.095 . . 312 40 43 VAL H H 8.069 . . 313 40 43 VAL HA H 4.388 . . 314 40 43 VAL HB H 2.073 . . 315 40 43 VAL HG1 H 0.964 . . 316 40 43 VAL HG2 H 0.932 . . 317 40 43 VAL CA C 60.161 . . 318 40 43 VAL CB C 32.615 . . 319 40 43 VAL CG1 C 20.731 . . 320 40 43 VAL CG2 C 20.262 . . 321 40 43 VAL N N 122.475 . . 322 41 44 PRO HA H 4.421 . . 323 41 44 PRO HB2 H 1.944 . . 324 41 44 PRO HB3 H 2.287 . . 325 41 44 PRO HG2 H 2.047 . . 326 41 44 PRO HG3 H 1.987 . . 327 41 44 PRO HD2 H 3.649 . . 328 41 44 PRO HD3 H 3.649 . . 329 41 44 PRO CA C 62.758 . . 330 41 44 PRO CB C 32.307 . . 331 41 44 PRO CG C 27.257 . . 332 41 44 PRO CD C 50.743 . . 333 42 45 GLN H H 8.482 . . 334 42 45 GLN HA H 4.279 . . 335 42 45 GLN HB2 H 2.101 . . 336 42 45 GLN HB3 H 2.101 . . 337 42 45 GLN HG2 H 2.386 . . 338 42 45 GLN HG3 H 2.386 . . 339 42 45 GLN CA C 56.028 . . 340 42 45 GLN CB C 29.719 . . 341 42 45 GLN CG C 33.813 . . 342 42 45 GLN N N 121.23 . . 343 43 46 GLN H H 8.506 . . 344 43 46 GLN HA H 4.389 . . 345 43 46 GLN HB2 H 2.103 . . 346 43 46 GLN HB3 H 1.994 . . 347 43 46 GLN HG2 H 2.337 . . 348 43 46 GLN HG3 H 2.337 . . 349 43 46 GLN CA C 55.924 . . 350 43 46 GLN CB C 29.529 . . 351 43 46 GLN CG C 33.907 . . 352 43 46 GLN N N 121.831 . . 353 44 47 THR H H 8.231 . . 354 44 47 THR HA H 4.302 . . 355 44 47 THR HB H 4.153 . . 356 44 47 THR HG2 H 1.171 . . 357 44 47 THR CA C 61.922 . . 358 44 47 THR CB C 69.811 . . 359 44 47 THR CG2 C 21.401 . . 360 44 47 THR N N 116.251 . . 361 45 48 LEU H H 8.257 . . 362 45 48 LEU HA H 4.498 . . 363 45 48 LEU HB2 H 1.522 . . 364 45 48 LEU HB3 H 1.522 . . 365 45 48 LEU HG H 1.522 . . 366 45 48 LEU HD1 H 0.804 . . 367 45 48 LEU HD2 H 0.804 . . 368 45 48 LEU CA C 55.107 . . 369 45 48 LEU CB C 42.812 . . 370 45 48 LEU N N 125.046 . . 371 46 49 ARG H H 8.007 . . 372 46 49 ARG HA H 4.233 . . 373 46 49 ARG HB2 H 2.046 . . 374 46 49 ARG HB3 H 1.944 . . 375 46 49 ARG HG2 H 1.333 . . 376 46 49 ARG HG3 H 1.333 . . 377 46 49 ARG HD2 H 2.273 . . 378 46 49 ARG HD3 H 2.243 . . 379 46 49 ARG CA C 56.464 . . 380 46 49 ARG CB C 29.971 . . 381 46 49 ARG CG C 29.44 . . 382 46 49 ARG N N 120.522 . . 383 47 50 ARG H H 8.324 . . 384 47 50 ARG N N 121.01 . . 385 48 51 GLY HA2 H 3.934 . . 386 48 51 GLY HA3 H 3.934 . . 387 48 51 GLY CA C 45.34 . . 388 49 52 ASP H H 8.225 . . 389 49 52 ASP HA H 4.619 . . 390 49 52 ASP HB2 H 2.683 . . 391 49 52 ASP HB3 H 2.683 . . 392 49 52 ASP CA C 54.33 . . 393 49 52 ASP CB C 41.163 . . 394 49 52 ASP N N 120.513 . . 395 50 53 VAL H H 8.024 . . 396 50 53 VAL HA H 4.072 . . 397 50 53 VAL HB H 2.05 . . 398 50 53 VAL HG1 H 0.921 . . 399 50 53 VAL HG2 H 0.923 . . 400 50 53 VAL CA C 62.402 . . 401 50 53 VAL CB C 32.794 . . 402 50 53 VAL CG1 C 20.532 . . 403 50 53 VAL N N 119.718 . . 404 51 54 LEU H H 8.305 . . 405 51 54 LEU HA H 4.346 . . 406 51 54 LEU HB2 H 1.624 . . 407 51 54 LEU HB3 H 1.624 . . 408 51 54 LEU HG H 1.598 . . 409 51 54 LEU HD1 H 0.908 . . 410 51 54 LEU HD2 H 0.85 . . 411 51 54 LEU CA C 55.37 . . 412 51 54 LEU CB C 42.379 . . 413 51 54 LEU CG C 26.899 . . 414 51 54 LEU CD1 C 24.85 . . 415 51 54 LEU CD2 C 23.458 . . 416 51 54 LEU N N 125.249 . . 417 52 55 MET HA H 4.458 . . 418 52 55 MET HB2 H 2.078 . . 419 52 55 MET HB3 H 2.001 . . 420 52 55 MET HG2 H 2.594 . . 421 52 55 MET HG3 H 2.518 . . 422 52 55 MET CA C 55.417 . . 423 52 55 MET CB C 32.264 . . 424 52 55 MET CG C 32.007 . . 425 53 56 GLN H H 8.373 . . 426 53 56 GLN HA H 4.307 . . 427 53 56 GLN HB2 H 2.101 . . 428 53 56 GLN HB3 H 1.985 . . 429 53 56 GLN HG2 H 2.345 . . 430 53 56 GLN HG3 H 2.345 . . 431 53 56 GLN CA C 56.214 . . 432 53 56 GLN CB C 29.697 . . 433 53 56 GLN CG C 33.898 . . 434 53 56 GLN N N 121.447 . . 435 54 57 GLY H H 8.456 . . 436 54 57 GLY HA2 H 3.944 . . 437 54 57 GLY HA3 H 3.944 . . 438 54 57 GLY CA C 45.25 . . 439 54 57 GLY N N 110.484 . . 440 55 58 ALA H H 8.113 . . 441 55 58 ALA HA H 4.307 . . 442 55 58 ALA HB H 1.37 . . 443 55 58 ALA C C 177.397 . . 444 55 58 ALA CA C 52.617 . . 445 55 58 ALA CB C 19.308 . . 446 55 58 ALA N N 123.673 . . 447 56 59 ALA H H 8.297 . . 448 56 59 ALA HA H 4.303 . . 449 56 59 ALA HB H 1.365 . . 450 56 59 ALA C C 177.446 . . 451 56 59 ALA CA C 52.433 . . 452 56 59 ALA CB C 19.308 . . 453 56 59 ALA N N 123.295 . . 454 57 60 SER H H 8.258 . . 455 57 60 SER HA H 4.737 . . 456 57 60 SER HB2 H 3.853 . . 457 57 60 SER HB3 H 3.853 . . 458 57 60 SER CA C 56.332 . . 459 57 60 SER CB C 63.567 . . 460 57 60 SER N N 116.534 . . 461 58 61 PRO HA H 4.402 . . 462 58 61 PRO HB2 H 1.935 . . 463 58 61 PRO HB3 H 2.29 . . 464 58 61 PRO HG2 H 2.011 . . 465 58 61 PRO HG3 H 2.011 . . 466 58 61 PRO HD2 H 3.797 . . 467 58 61 PRO HD3 H 3.797 . . 468 58 61 PRO C C 176.874 . . 469 58 61 PRO CA C 63.357 . . 470 58 61 PRO CB C 32.035 . . 471 58 61 PRO CG C 27.152 . . 472 58 61 PRO CD C 50.738 . . 473 59 62 GLU H H 8.556 . . 474 59 62 GLU HA H 4.236 . . 475 59 62 GLU HB2 H 2.028 . . 476 59 62 GLU HB3 H 1.938 . . 477 59 62 GLU HG2 H 2.268 . . 478 59 62 GLU HG3 H 2.268 . . 479 59 62 GLU C C 176.383 . . 480 59 62 GLU CA C 56.575 . . 481 59 62 GLU CB C 30.103 . . 482 59 62 GLU CG C 36.253 . . 483 59 62 GLU N N 120.545 . . 484 60 63 LEU H H 8.205 . . 485 60 63 LEU HA H 4.444 . . 486 60 63 LEU HB2 H 1.661 . . 487 60 63 LEU HB3 H 1.607 . . 488 60 63 LEU HG H 1.636 . . 489 60 63 LEU HD1 H 0.858 . . 490 60 63 LEU HD2 H 0.924 . . 491 60 63 LEU C C 177.201 . . 492 60 63 LEU CA C 55.12 . . 493 60 63 LEU CB C 42.288 . . 494 60 63 LEU CD1 C 23.616 . . 495 60 63 LEU CD2 C 25.095 . . 496 60 63 LEU N N 122.946 . . 497 61 64 THR H H 8.149 . . 498 61 64 THR HA H 4.38 . . 499 61 64 THR HB H 4.19 . . 500 61 64 THR HG2 H 1.172 . . 501 61 64 THR C C 174.201 . . 502 61 64 THR CA C 61.792 . . 503 61 64 THR CB C 69.77 . . 504 61 64 THR CG2 C 21.588 . . 505 61 64 THR N N 115.168 . . 506 62 65 VAL H H 8.091 . . 507 62 65 VAL HA H 4.319 . . 508 62 65 VAL HB H 2.128 . . 509 62 65 VAL HG1 H 0.944 . . 510 62 65 VAL HG2 H 0.935 . . 511 62 65 VAL C C 175.921 . . 512 62 65 VAL CA C 61.709 . . 513 62 65 VAL CB C 33.355 . . 514 62 65 VAL CG1 C 21.421 . . 515 62 65 VAL N N 121.65 . . 516 63 66 SER H H 8.524 . . 517 63 66 SER HA H 4.542 . . 518 63 66 SER HB2 H 3.847 . . 519 63 66 SER HB3 H 3.847 . . 520 63 66 SER C C 174.254 . . 521 63 66 SER CA C 58.375 . . 522 63 66 SER CB C 64.196 . . 523 63 66 SER N N 120.076 . . 524 64 67 GLY H H 8.255 . . 525 64 67 GLY HA2 H 4.284 . . 526 64 67 GLY HA3 H 4.02 . . 527 64 67 GLY CA C 45.384 . . 528 64 67 GLY N N 109.912 . . 529 65 68 THR H H 8.468 . . 530 65 68 THR HA H 4.929 . . 531 65 68 THR HB H 3.954 . . 532 65 68 THR HG2 H 1.096 . . 533 65 68 THR CA C 60.826 . . 534 65 68 THR CB C 71.805 . . 535 65 68 THR CG2 C 22.524 . . 536 65 68 THR N N 114.2 . . 537 66 69 LEU H H 9.054 . . 538 66 69 LEU HA H 4.921 . . 539 66 69 LEU HB2 H 1.524 . . 540 66 69 LEU HB3 H 1.267 . . 541 66 69 LEU HG H 0.69 . . 542 66 69 LEU HD1 H 0.697 . . 543 66 69 LEU HD2 H 0.686 . . 544 66 69 LEU C C 174.364 . . 545 66 69 LEU CA C 53.41 . . 546 66 69 LEU CB C 44.45 . . 547 66 69 LEU CG C 26.008 . . 548 66 69 LEU N N 122.673 . . 549 67 70 LEU H H 8.927 . . 550 67 70 LEU HA H 5.208 . . 551 67 70 LEU HB2 H 1.657 . . 552 67 70 LEU HB3 H 1.264 . . 553 67 70 LEU HG H 1.481 . . 554 67 70 LEU HD1 H 0.759 . . 555 67 70 LEU HD2 H 0.765 . . 556 67 70 LEU C C 177.107 . . 557 67 70 LEU CA C 53.773 . . 558 67 70 LEU CB C 42.206 . . 559 67 70 LEU CG C 27.906 . . 560 67 70 LEU CD1 C 24.87 . . 561 67 70 LEU N N 124.219 . . 562 68 71 VAL H H 9.345 . . 563 68 71 VAL HA H 4.856 . . 564 68 71 VAL HB H 1.818 . . 565 68 71 VAL HG1 H 0.812 . . 566 68 71 VAL HG2 H 0.741 . . 567 68 71 VAL C C 174.079 . . 568 68 71 VAL CA C 59.858 . . 569 68 71 VAL CB C 35.015 . . 570 68 71 VAL CG1 C 21.815 . . 571 68 71 VAL CG2 C 21.533 . . 572 68 71 VAL N N 121.113 . . 573 69 72 GLU H H 8.11 . . 574 69 72 GLU HA H 4.899 . . 575 69 72 GLU HB2 H 2.296 . . 576 69 72 GLU HB3 H 1.855 . . 577 69 72 GLU HG2 H 2.192 . . 578 69 72 GLU HG3 H 2.142 . . 579 69 72 GLU C C 173.485 . . 580 69 72 GLU CA C 55.347 . . 581 69 72 GLU CB C 28.971 . . 582 69 72 GLU CG C 35.95 . . 583 69 72 GLU N N 127.682 . . 584 70 73 ALA H H 7.991 . . 585 70 73 ALA HA H 4.564 . . 586 70 73 ALA HB H 1.26 . . 587 70 73 ALA C C 174.853 . . 588 70 73 ALA CA C 51.704 . . 589 70 73 ALA CB C 21.431 . . 590 70 73 ALA N N 130.042 . . 591 71 74 ASP H H 8.025 . . 592 71 74 ASP HA H 4.58 . . 593 71 74 ASP HB2 H 3.01 . . 594 71 74 ASP HB3 H 2.766 . . 595 71 74 ASP C C 175.16 . . 596 71 74 ASP CA C 53.043 . . 597 71 74 ASP CB C 40.922 . . 598 71 74 ASP N N 117.021 . . 599 72 75 ASP H H 8.644 . . 600 72 75 ASP HA H 4.123 . . 601 72 75 ASP HB2 H 2.619 . . 602 72 75 ASP HB3 H 2.325 . . 603 72 75 ASP C C 177.598 . . 604 72 75 ASP CA C 58.457 . . 605 72 75 ASP CB C 39.989 . . 606 72 75 ASP N N 119.867 . . 607 73 76 ALA H H 8.212 . . 608 73 76 ALA HA H 3.952 . . 609 73 76 ALA HB H 1.4 . . 610 73 76 ALA C C 181.711 . . 611 73 76 ALA CA C 55.357 . . 612 73 76 ALA CB C 17.821 . . 613 73 76 ALA N N 120.735 . . 614 74 77 SER H H 8.376 . . 615 74 77 SER HA H 4.207 . . 616 74 77 SER HB2 H 3.956 . . 617 74 77 SER HB3 H 3.785 . . 618 74 77 SER C C 176.918 . . 619 74 77 SER CA C 61.632 . . 620 74 77 SER CB C 62.233 . . 621 74 77 SER N N 116.971 . . 622 75 78 ALA H H 9.121 . . 623 75 78 ALA HA H 3.822 . . 624 75 78 ALA HB H 1.293 . . 625 75 78 ALA C C 179.16 . . 626 75 78 ALA CA C 55.301 . . 627 75 78 ALA CB C 18.512 . . 628 75 78 ALA N N 124.844 . . 629 76 79 LYS H H 8.306 . . 630 76 79 LYS HA H 3.805 . . 631 76 79 LYS HB2 H 1.778 . . 632 76 79 LYS HB3 H 1.631 . . 633 76 79 LYS HG2 H 0.963 . . 634 76 79 LYS HG3 H 0.818 . . 635 76 79 LYS HD2 H 1.358 . . 636 76 79 LYS HD3 H 1.252 . . 637 76 79 LYS HE2 H 2.293 . . 638 76 79 LYS HE3 H 2.084 . . 639 76 79 LYS C C 179.175 . . 640 76 79 LYS CA C 60.138 . . 641 76 79 LYS CB C 32.362 . . 642 76 79 LYS CG C 26.759 . . 643 76 79 LYS CD C 29.061 . . 644 76 79 LYS CE C 41.913 . . 645 76 79 LYS N N 117.821 . . 646 77 80 ALA H H 7.584 . . 647 77 80 ALA HA H 4.19 . . 648 77 80 ALA HB H 1.504 . . 649 77 80 ALA C C 180.868 . . 650 77 80 ALA CA C 55.152 . . 651 77 80 ALA CB C 17.832 . . 652 77 80 ALA N N 122.703 . . 653 78 81 LEU H H 8.338 . . 654 78 81 LEU HA H 4.036 . . 655 78 81 LEU HB2 H 2.021 . . 656 78 81 LEU HB3 H 1.369 . . 657 78 81 LEU HG H 1.886 . . 658 78 81 LEU HD1 H 0.876 . . 659 78 81 LEU HD2 H 0.802 . . 660 78 81 LEU C C 178.87 . . 661 78 81 LEU CA C 57.888 . . 662 78 81 LEU CB C 42.479 . . 663 78 81 LEU CG C 26.579 . . 664 78 81 LEU CD1 C 23.851 . . 665 78 81 LEU CD2 C 25.799 . . 666 78 81 LEU N N 120.574 . . 667 79 82 ALA H H 8.491 . . 668 79 82 ALA HA H 3.895 . . 669 79 82 ALA HB H 1.562 . . 670 79 82 ALA C C 179.393 . . 671 79 82 ALA CA C 55.76 . . 672 79 82 ALA CB C 17.256 . . 673 79 82 ALA N N 121.156 . . 674 80 83 THR H H 8.111 . . 675 80 83 THR HA H 4.048 . . 676 80 83 THR HB H 4.204 . . 677 80 83 THR HG2 H 1.269 . . 678 80 83 THR C C 177.034 . . 679 80 83 THR CA C 66.139 . . 680 80 83 THR CB C 69.243 . . 681 80 83 THR CG2 C 21.732 . . 682 80 83 THR N N 114.097 . . 683 81 84 ARG H H 7.893 . . 684 81 84 ARG HA H 3.943 . . 685 81 84 ARG HB2 H 1.772 . . 686 81 84 ARG HB3 H 1.597 . . 687 81 84 ARG HG2 H 1.411 . . 688 81 84 ARG HG3 H 0.92 . . 689 81 84 ARG HD2 H 3.034 . . 690 81 84 ARG HD3 H 3.034 . . 691 81 84 ARG C C 177.546 . . 692 81 84 ARG CA C 59.04 . . 693 81 84 ARG CB C 30.723 . . 694 81 84 ARG CG C 27.006 . . 695 81 84 ARG CD C 43.513 . . 696 81 84 ARG N N 121.321 . . 697 82 85 HIS H H 7.684 . . 698 82 85 HIS HA H 4.709 . . 699 82 85 HIS HB2 H 3.3 . . 700 82 85 HIS HB3 H 2.609 . . 701 82 85 HIS C C 174.918 . . 702 82 85 HIS CA C 56.162 . . 703 82 85 HIS CB C 31.508 . . 704 82 85 HIS N N 113.32 . . 705 83 86 GLY H H 7.707 . . 706 83 86 GLY HA2 H 4.028 . . 707 83 86 GLY HA3 H 4.028 . . 708 83 86 GLY C C 174.866 . . 709 83 86 GLY CA C 47.277 . . 710 83 86 GLY N N 109.763 . . 711 84 87 LEU H H 8.672 . . 712 84 87 LEU HA H 4.834 . . 713 84 87 LEU HB2 H 1.467 . . 714 84 87 LEU HB3 H 1.467 . . 715 84 87 LEU HG H 1.625 . . 716 84 87 LEU HD1 H 0.806 . . 717 84 87 LEU HD2 H 0.714 . . 718 84 87 LEU C C 174.88 . . 719 84 87 LEU CA C 52.869 . . 720 84 87 LEU CB C 45.083 . . 721 84 87 LEU CG C 26.965 . . 722 84 87 LEU CD1 C 24.02 . . 723 84 87 LEU CD2 C 24.053 . . 724 84 87 LEU N N 119.225 . . 725 85 88 ASN H H 8.955 . . 726 85 88 ASN HA H 5.168 . . 727 85 88 ASN HB2 H 2.74 . . 728 85 88 ASN HB3 H 2.651 . . 729 85 88 ASN C C 175.212 . . 730 85 88 ASN CA C 51.858 . . 731 85 88 ASN CB C 40.882 . . 732 85 88 ASN N N 117.042 . . 733 86 89 PHE H H 9.221 . . 734 86 89 PHE HA H 4.441 . . 735 86 89 PHE HB2 H 3.151 . . 736 86 89 PHE HB3 H 2.611 . . 737 86 89 PHE C C 173.744 . . 738 86 89 PHE CA C 58.606 . . 739 86 89 PHE CB C 39.064 . . 740 86 89 PHE N N 126.957 . . 741 87 90 LYS H H 8.397 . . 742 87 90 LYS HA H 4.351 . . 743 87 90 LYS HB2 H 1.502 . . 744 87 90 LYS HB3 H 1.714 . . 745 87 90 LYS HG2 H 1.283 . . 746 87 90 LYS HG3 H 1.309 . . 747 87 90 LYS HD2 H 1.556 . . 748 87 90 LYS HD3 H 1.556 . . 749 87 90 LYS HE2 H 2.884 . . 750 87 90 LYS HE3 H 2.831 . . 751 87 90 LYS C C 175.203 . . 752 87 90 LYS CA C 56.697 . . 753 87 90 LYS CB C 33.574 . . 754 87 90 LYS CG C 24.091 . . 755 87 90 LYS CD C 28.08 . . 756 87 90 LYS CE C 41.267 . . 757 87 90 LYS N N 129.305 . . 758 88 91 GLN H H 6.855 . . 759 88 91 GLN HA H 4.391 . . 760 88 91 GLN HB2 H 2.34 . . 761 88 91 GLN HB3 H 2.028 . . 762 88 91 GLN HG2 H 2.038 . . 763 88 91 GLN HG3 H 2.038 . . 764 88 91 GLN C C 185.308 . . 765 88 91 GLN CA C 54.753 . . 766 88 91 GLN CG C 32.85 . . 767 88 91 GLN N N 110.785 . . 768 89 92 SER H H 8.718 . . 769 89 92 SER HA H 5.298 . . 770 89 92 SER HB2 H 3.992 . . 771 89 92 SER HB3 H 3.867 . . 772 89 92 SER C C 173.757 . . 773 89 92 SER CA C 56.776 . . 774 89 92 SER CB C 67.417 . . 775 89 92 SER N N 113.927 . . 776 90 93 SER H H 8.479 . . 777 90 93 SER HA H 4.597 . . 778 90 93 SER HB2 H 3.811 . . 779 90 93 SER HB3 H 3.811 . . 780 90 93 SER CA C 58.356 . . 781 90 93 SER CB C 63.952 . . 782 90 93 SER N N 114.246 . . 783 91 94 GLY H H 8.49 . . 784 91 94 GLY HA2 H 3.892 . . 785 91 94 GLY HA3 H 3.892 . . 786 91 94 GLY C C 174.853 . . 787 91 94 GLY CA C 47.155 . . 788 91 94 GLY N N 116.101 . . 789 92 95 GLY H H 8.914 . . 790 92 95 GLY HA2 H 4.147 . . 791 92 95 GLY HA3 H 3.543 . . 792 92 95 GLY CA C 44.666 . . 793 92 95 GLY N N 107.199 . . 794 93 96 ILE H H 7.54 . . 795 93 96 ILE HA H 4.738 . . 796 93 96 ILE HB H 2.015 . . 797 93 96 ILE HG12 H 1.395 . . 798 93 96 ILE HG13 H 1.203 . . 799 93 96 ILE HG2 H 0.733 . . 800 93 96 ILE HD1 H 0.726 . . 801 93 96 ILE C C 175.05 . . 802 93 96 ILE CA C 58.535 . . 803 93 96 ILE CB C 38.109 . . 804 93 96 ILE CG1 C 26.595 . . 805 93 96 ILE CG2 C 18.07 . . 806 93 96 ILE N N 118.958 . . 807 94 97 ALA H H 9.561 . . 808 94 97 ALA HA H 4.728 . . 809 94 97 ALA HB H 1.309 . . 810 94 97 ALA C C 174.512 . . 811 94 97 ALA CA C 50.438 . . 812 94 97 ALA CB C 21.812 . . 813 94 97 ALA N N 131.032 . . 814 95 98 LEU H H 8.641 . . 815 95 98 LEU HA H 4.963 . . 816 95 98 LEU HB2 H 1.457 . . 817 95 98 LEU HB3 H 1.457 . . 818 95 98 LEU HG H 1.461 . . 819 95 98 LEU HD1 H 0.761 . . 820 95 98 LEU HD2 H 0.81 . . 821 95 98 LEU C C 174.922 . . 822 95 98 LEU CA C 54.515 . . 823 95 98 LEU CB C 43.205 . . 824 95 98 LEU CG C 28.172 . . 825 95 98 LEU CD1 C 24.783 . . 826 95 98 LEU N N 123.066 . . 827 96 99 LEU H H 9.235 . . 828 96 99 LEU HA H 5.171 . . 829 96 99 LEU HB2 H 1.766 . . 830 96 99 LEU HB3 H 1.283 . . 831 96 99 LEU HG H 1.682 . . 832 96 99 LEU HD1 H 0.795 . . 833 96 99 LEU HD2 H 0.876 . . 834 96 99 LEU C C 175.059 . . 835 96 99 LEU CA C 52.639 . . 836 96 99 LEU CB C 44.269 . . 837 96 99 LEU CG C 28.106 . . 838 96 99 LEU CD1 C 26.499 . . 839 96 99 LEU CD2 C 25.2 . . 840 96 99 LEU N N 124.843 . . 841 97 100 GLU H H 9.113 . . 842 97 100 GLU HA H 4.859 . . 843 97 100 GLU HB2 H 2.068 . . 844 97 100 GLU HB3 H 1.944 . . 845 97 100 GLU HG2 H 2.196 . . 846 97 100 GLU HG3 H 2.196 . . 847 97 100 GLU C C 175.343 . . 848 97 100 GLU CA C 55.091 . . 849 97 100 GLU CB C 33.415 . . 850 97 100 GLU CG C 36.954 . . 851 97 100 GLU N N 121.306 . . 852 98 101 ALA H H 8.731 . . 853 98 101 ALA HA H 4.774 . . 854 98 101 ALA HB H 1.291 . . 855 98 101 ALA C C 176.88 . . 856 98 101 ALA CA C 50.595 . . 857 98 101 ALA CB C 21.383 . . 858 98 101 ALA N N 126.658 . . 859 99 102 LYS H H 8.636 . . 860 99 102 LYS N N 121.674 . . 861 100 103 PRO HA H 4.462 . . 862 100 103 PRO HB2 H 2.008 . . 863 100 103 PRO HB3 H 2.288 . . 864 100 103 PRO HG2 H 2.016 . . 865 100 103 PRO HG3 H 2.016 . . 866 100 103 PRO HD2 H 3.585 . . 867 100 103 PRO HD3 H 3.585 . . 868 100 103 PRO CA C 63.488 . . 869 100 103 PRO CB C 32.186 . . 870 100 103 PRO CG C 27.035 . . 871 100 103 PRO CD C 49.705 . . 872 101 104 GLY H H 8.709 . . 873 101 104 GLY HA2 H 4.288 . . 874 101 104 GLY HA3 H 3.704 . . 875 101 104 GLY C C 174.676 . . 876 101 104 GLY CA C 45.183 . . 877 101 104 GLY N N 110.695 . . 878 102 105 THR H H 7.652 . . 879 102 105 THR HA H 4.134 . . 880 102 105 THR HB H 3.995 . . 881 102 105 THR HG2 H 1.128 . . 882 102 105 THR CA C 62.998 . . 883 102 105 THR CB C 69.736 . . 884 102 105 THR CG2 C 21.933 . . 885 102 105 THR N N 116.771 . . 886 103 106 ASP H H 8.849 . . 887 103 106 ASP HA H 4.704 . . 888 103 106 ASP HB2 H 3.006 . . 889 103 106 ASP HB3 H 2.613 . . 890 103 106 ASP C C 175.907 . . 891 103 106 ASP CA C 52.747 . . 892 103 106 ASP CB C 39.987 . . 893 103 106 ASP N N 125.95 . . 894 104 107 LEU H H 8.464 . . 895 104 107 LEU HA H 3.871 . . 896 104 107 LEU HB2 H 1.665 . . 897 104 107 LEU HB3 H 1.451 . . 898 104 107 LEU HG H 1.654 . . 899 104 107 LEU HD1 H 0.802 . . 900 104 107 LEU HD2 H 0.699 . . 901 104 107 LEU C C 178.528 . . 902 104 107 LEU CA C 57.428 . . 903 104 107 LEU CB C 42.182 . . 904 104 107 LEU CD1 C 25.172 . . 905 104 107 LEU CD2 C 23.95 . . 906 104 107 LEU N N 127.195 . . 907 105 108 ASN H H 8.225 . . 908 105 108 ASN HA H 4.337 . . 909 105 108 ASN HB2 H 2.869 . . 910 105 108 ASN HB3 H 2.769 . . 911 105 108 ASN C C 177.999 . . 912 105 108 ASN CA C 56.542 . . 913 105 108 ASN CB C 38.225 . . 914 105 108 ASN N N 116.748 . . 915 106 109 ALA H H 7.81 . . 916 106 109 ALA HA H 4.086 . . 917 106 109 ALA HB H 1.457 . . 918 106 109 ALA C C 181.021 . . 919 106 109 ALA CA C 54.884 . . 920 106 109 ALA CB C 17.983 . . 921 106 109 ALA N N 123.704 . . 922 107 110 ILE H H 7.582 . . 923 107 110 ILE HA H 3.654 . . 924 107 110 ILE HB H 1.795 . . 925 107 110 ILE HG12 H 1.606 . . 926 107 110 ILE HG13 H 1.299 . . 927 107 110 ILE HG2 H 0.629 . . 928 107 110 ILE HD1 H 0.859 . . 929 107 110 ILE C C 177.324 . . 930 107 110 ILE CA C 63.835 . . 931 107 110 ILE CB C 37.607 . . 932 107 110 ILE CG1 C 28.583 . . 933 107 110 ILE CG2 C 17.93 . . 934 107 110 ILE CD1 C 13.678 . . 935 107 110 ILE N N 118.676 . . 936 108 111 ALA H H 8.551 . . 937 108 111 ALA HA H 3.801 . . 938 108 111 ALA HB H 1.434 . . 939 108 111 ALA CA C 56.078 . . 940 108 111 ALA CB C 17.937 . . 941 108 111 ALA N N 122.55 . . 942 109 112 THR H H 8.197 . . 943 109 112 THR HA H 3.806 . . 944 109 112 THR HB H 4.243 . . 945 109 112 THR HG2 H 1.241 . . 946 109 112 THR C C 176.632 . . 947 109 112 THR CA C 67.362 . . 948 109 112 THR CB C 68.554 . . 949 109 112 THR CG2 C 21.359 . . 950 109 112 THR N N 113.975 . . 951 110 113 LYS H H 7.656 . . 952 110 113 LYS HA H 4.077 . . 953 110 113 LYS HB2 H 1.922 . . 954 110 113 LYS HB3 H 1.922 . . 955 110 113 LYS HG2 H 1.543 . . 956 110 113 LYS HG3 H 1.47 . . 957 110 113 LYS HD2 H 1.736 . . 958 110 113 LYS HD3 H 1.736 . . 959 110 113 LYS HE2 H 2.997 . . 960 110 113 LYS HE3 H 2.997 . . 961 110 113 LYS C C 179.64 . . 962 110 113 LYS CA C 59.365 . . 963 110 113 LYS CB C 32.071 . . 964 110 113 LYS CG C 24.983 . . 965 110 113 LYS CD C 29.389 . . 966 110 113 LYS N N 123.603 . . 967 111 114 LEU H H 8.441 . . 968 111 114 LEU HA H 3.857 . . 969 111 114 LEU HB2 H 1.798 . . 970 111 114 LEU HB3 H 1.129 . . 971 111 114 LEU HG H 1.424 . . 972 111 114 LEU HD1 H 0.57 . . 973 111 114 LEU HD2 H 0.471 . . 974 111 114 LEU C C 179.289 . . 975 111 114 LEU CA C 58.115 . . 976 111 114 LEU CB C 41.115 . . 977 111 114 LEU CG C 27.342 . . 978 111 114 LEU CD1 C 24.104 . . 979 111 114 LEU CD2 C 26.091 . . 980 111 114 LEU N N 120.492 . . 981 112 115 LYS H H 8.452 . . 982 112 115 LYS HA H 4.441 . . 983 112 115 LYS HB2 H 1.943 . . 984 112 115 LYS HB3 H 1.943 . . 985 112 115 LYS HG2 H 1.634 . . 986 112 115 LYS HG3 H 1.634 . . 987 112 115 LYS HD2 H 1.734 . . 988 112 115 LYS HD3 H 1.734 . . 989 112 115 LYS HE2 H 2.966 . . 990 112 115 LYS HE3 H 2.966 . . 991 112 115 LYS C C 181.574 . . 992 112 115 LYS CA C 59.611 . . 993 112 115 LYS CB C 32.293 . . 994 112 115 LYS CG C 25.73 . . 995 112 115 LYS CD C 29.455 . . 996 112 115 LYS CE C 42.14 . . 997 112 115 LYS N N 120.305 . . 998 113 116 SER H H 7.995 . . 999 113 116 SER HA H 4.389 . . 1000 113 116 SER HB2 H 4.103 . . 1001 113 116 SER HB3 H 4.103 . . 1002 113 116 SER C C 175.2 . . 1003 113 116 SER CA C 61.26 . . 1004 113 116 SER CB C 62.863 . . 1005 113 116 SER N N 116.992 . . 1006 114 117 GLU H H 7.577 . . 1007 114 117 GLU HA H 4.431 . . 1008 114 117 GLU HB2 H 2.299 . . 1009 114 117 GLU HB3 H 2.185 . . 1010 114 117 GLU HG2 H 2.518 . . 1011 114 117 GLU HG3 H 2.287 . . 1012 114 117 GLU C C 176.506 . . 1013 114 117 GLU CA C 56.312 . . 1014 114 117 GLU CB C 29.397 . . 1015 114 117 GLU CG C 36.538 . . 1016 114 117 GLU N N 120.677 . . 1017 115 118 GLY H H 7.947 . . 1018 115 118 GLY HA2 H 4.206 . . 1019 115 118 GLY HA3 H 3.768 . . 1020 115 118 GLY C C 174.019 . . 1021 115 118 GLY CA C 45.498 . . 1022 115 118 GLY N N 107.383 . . 1023 116 119 VAL H H 7.704 . . 1024 116 119 VAL HA H 4.132 . . 1025 116 119 VAL HB H 1.738 . . 1026 116 119 VAL HG1 H 0.834 . . 1027 116 119 VAL HG2 H 0.776 . . 1028 116 119 VAL C C 175.092 . . 1029 116 119 VAL CA C 61.077 . . 1030 116 119 VAL CB C 33.043 . . 1031 116 119 VAL CG1 C 21.273 . . 1032 116 119 VAL CG2 C 21.602 . . 1033 116 119 VAL N N 121.389 . . 1034 117 120 ASN H H 9.161 . . 1035 117 120 ASN HA H 4.794 . . 1036 117 120 ASN HB2 H 2.881 . . 1037 117 120 ASN HB3 H 2.846 . . 1038 117 120 ASN C C 173.847 . . 1039 117 120 ASN CA C 53.204 . . 1040 117 120 ASN CB C 38.001 . . 1041 117 120 ASN N N 125.67 . . 1042 118 121 VAL H H 7.811 . . 1043 118 121 VAL HA H 5.273 . . 1044 118 121 VAL HB H 1.819 . . 1045 118 121 VAL HG1 H 0.816 . . 1046 118 121 VAL HG2 H 0.921 . . 1047 118 121 VAL C C 173.553 . . 1048 118 121 VAL CA C 58.505 . . 1049 118 121 VAL CB C 35.089 . . 1050 118 121 VAL CG1 C 22.473 . . 1051 118 121 VAL CG2 C 21.099 . . 1052 118 121 VAL N N 121.648 . . 1053 119 122 GLN H H 8.746 . . 1054 119 122 GLN HA H 4.653 . . 1055 119 122 GLN HB2 H 2.086 . . 1056 119 122 GLN HB3 H 1.906 . . 1057 119 122 GLN HG2 H 2.31 . . 1058 119 122 GLN HG3 H 2.31 . . 1059 119 122 GLN C C 174.263 . . 1060 119 122 GLN CA C 54.243 . . 1061 119 122 GLN CB C 32.526 . . 1062 119 122 GLN CG C 33.525 . . 1063 119 122 GLN N N 124.298 . . 1064 120 123 ILE H H 8.67 . . 1065 120 123 ILE HA H 4.448 . . 1066 120 123 ILE HB H 1.656 . . 1067 120 123 ILE HG12 H 1.459 . . 1068 120 123 ILE HG13 H 1.459 . . 1069 120 123 ILE HG2 H 0.815 . . 1070 120 123 ILE HD1 H 0.763 . . 1071 120 123 ILE C C 175.616 . . 1072 120 123 ILE CA C 60.957 . . 1073 120 123 ILE CB C 39.93 . . 1074 120 123 ILE CG1 C 27.629 . . 1075 120 123 ILE CG2 C 17.809 . . 1076 120 123 ILE CD1 C 14.917 . . 1077 120 123 ILE N N 122.997 . . 1078 121 124 GLU H H 8.641 . . 1079 121 124 GLU HA H 4.495 . . 1080 121 124 GLU HB2 H 1.976 . . 1081 121 124 GLU HB3 H 1.761 . . 1082 121 124 GLU HG2 H 2.114 . . 1083 121 124 GLU HG3 H 2.075 . . 1084 121 124 GLU C C 175.49 . . 1085 121 124 GLU CA C 55.649 . . 1086 121 124 GLU CB C 31.19 . . 1087 121 124 GLU CG C 36.503 . . 1088 121 124 GLU N N 128.46 . . 1089 122 125 LEU H H 8.642 . . 1090 122 125 LEU HA H 4.579 . . 1091 122 125 LEU HB2 H 1.677 . . 1092 122 125 LEU HB3 H 1.578 . . 1093 122 125 LEU HG H 1.635 . . 1094 122 125 LEU HD1 H 0.904 . . 1095 122 125 LEU HD2 H 0.834 . . 1096 122 125 LEU C C 177.291 . . 1097 122 125 LEU CA C 54.512 . . 1098 122 125 LEU CB C 42.422 . . 1099 122 125 LEU CG C 27.068 . . 1100 122 125 LEU CD1 C 25.21 . . 1101 122 125 LEU CD2 C 23.428 . . 1102 122 125 LEU N N 126.756 . . 1103 123 126 SER H H 8.496 . . 1104 123 126 SER HA H 4.43 . . 1105 123 126 SER HB2 H 3.839 . . 1106 123 126 SER HB3 H 3.839 . . 1107 123 126 SER C C 175.066 . . 1108 123 126 SER CA C 58.499 . . 1109 123 126 SER CB C 63.946 . . 1110 123 126 SER N N 117.273 . . 1111 124 127 GLY H H 8.566 . . 1112 124 127 GLY HA2 H 3.982 . . 1113 124 127 GLY HA3 H 3.982 . . 1114 124 127 GLY C C 174.099 . . 1115 124 127 GLY CA C 45.379 . . 1116 124 127 GLY N N 111.28 . . 1117 125 128 ALA H H 8.158 . . 1118 125 128 ALA HA H 4.307 . . 1119 125 128 ALA HB H 1.37 . . 1120 125 128 ALA C C 177.915 . . 1121 125 128 ALA CA C 52.617 . . 1122 125 128 ALA CB C 19.308 . . 1123 125 128 ALA N N 123.586 . . 1124 126 129 GLU H H 8.524 . . 1125 126 129 GLU HA H 4.351 . . 1126 126 129 GLU HB2 H 1.62 . . 1127 126 129 GLU HB3 H 1.62 . . 1128 126 129 GLU C C 176.544 . . 1129 126 129 GLU CA C 56.883 . . 1130 126 129 GLU CB C 30.61 . . 1131 126 129 GLU CG C 37.467 . . 1132 126 129 GLU N N 120.076 . . 1133 127 130 GLN H H 8.356 . . 1134 127 130 GLN HA H 4.307 . . 1135 127 130 GLN HB2 H 1.973 . . 1136 127 130 GLN HB3 H 1.941 . . 1137 127 130 GLN HG2 H 2.092 . . 1138 127 130 GLN HG3 H 2.095 . . 1139 127 130 GLN C C 175.691 . . 1140 127 130 GLN CA C 55.58 . . 1141 127 130 GLN CB C 29.703 . . 1142 127 130 GLN CG C 33.8 . . 1143 127 130 GLN N N 121.453 . . 1144 128 131 GLN H H 8.348 . . 1145 128 131 GLN HA H 4.585 . . 1146 128 131 GLN HB2 H 2.085 . . 1147 128 131 GLN HB3 H 1.924 . . 1148 128 131 GLN HG2 H 2.388 . . 1149 128 131 GLN HG3 H 2.388 . . 1150 128 131 GLN CA C 53.744 . . 1151 128 131 GLN CB C 28.864 . . 1152 128 131 GLN CG C 33.518 . . 1153 128 131 GLN N N 122.57 . . 1154 129 132 PRO HA H 4.401 . . 1155 129 132 PRO HB2 H 1.944 . . 1156 129 132 PRO HB3 H 2.301 . . 1157 129 132 PRO HG2 H 2.012 . . 1158 129 132 PRO HG3 H 2.012 . . 1159 129 132 PRO HD2 H 3.758 . . 1160 129 132 PRO HD3 H 3.758 . . 1161 129 132 PRO C C 175.988 . . 1162 129 132 PRO CA C 63.449 . . 1163 129 132 PRO CB C 31.957 . . 1164 129 132 PRO CG C 27.212 . . 1165 129 132 PRO CD C 50.843 . . 1166 130 133 LYS H H 8.022 . . 1167 130 133 LYS HA H 4.142 . . 1168 130 133 LYS HB2 H 1.823 . . 1169 130 133 LYS HB3 H 1.706 . . 1170 130 133 LYS HG2 H 1.422 . . 1171 130 133 LYS HG3 H 1.422 . . 1172 130 133 LYS HD2 H 1.668 . . 1173 130 133 LYS HD3 H 1.668 . . 1174 130 133 LYS HE2 H 2.988 . . 1175 130 133 LYS HE3 H 2.988 . . 1176 130 133 LYS CA C 57.794 . . 1177 130 133 LYS CB C 33.569 . . 1178 130 133 LYS CG C 24.492 . . 1179 130 133 LYS CD C 29.065 . . 1180 130 133 LYS CE C 42.236 . . 1181 130 133 LYS N N 127.06 . . stop_ save_