data_16719 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Cytotoxic T-Lymphocyte Antigent-2(CTLA-2) like protein, Crammer ; _BMRB_accession_number 16719 _BMRB_flat_file_name bmr16719.str _Entry_type original _Submission_date 2010-02-11 _Accession_date 2010-02-11 _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 Tzeng Tain-Sheng . . 2 Cheng Chao-Sheng . . 3 Liu Yu-Nan . . 4 Shih Min-fang . . 5 Lyu Ping-Chiang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 311 "13C chemical shifts" 215 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-22 update BMRB 'update entry citation' 2011-12-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A molten globule-to-ordered structure transition of Drosophila melanogaster crammer is required for its ability to inhibit cathepsin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22150223 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tseng Tien-Sheng . . 2 Cheng Chao-Sheng . . 3 Chen Dian-Jiun . . 4 Shih Min-Fang . . 5 Liu Yu-Nan . . 6 Hsu 'Shang-Te Danny' . . 7 Lyu Ping-Chiang . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 442 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 563 _Page_last 572 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Crammer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Crammer $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 Crammer _Molecular_mass 9595.900 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MMSLVSDEEWVEYKSKFDKN YEAEEDLMRRRIYAESKARI EEHNRKFEKGEVTWKMGINH LADLTPEEFAQRSGKKVPPN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 SER 4 LEU 5 VAL 6 SER 7 ASP 8 GLU 9 GLU 10 TRP 11 VAL 12 GLU 13 TYR 14 LYS 15 SER 16 LYS 17 PHE 18 ASP 19 LYS 20 ASN 21 TYR 22 GLU 23 ALA 24 GLU 25 GLU 26 ASP 27 LEU 28 MET 29 ARG 30 ARG 31 ARG 32 ILE 33 TYR 34 ALA 35 GLU 36 SER 37 LYS 38 ALA 39 ARG 40 ILE 41 GLU 42 GLU 43 HIS 44 ASN 45 ARG 46 LYS 47 PHE 48 GLU 49 LYS 50 GLY 51 GLU 52 VAL 53 THR 54 TRP 55 LYS 56 MET 57 GLY 58 ILE 59 ASN 60 HIS 61 LEU 62 ALA 63 ASP 64 LEU 65 THR 66 PRO 67 GLU 68 GLU 69 PHE 70 ALA 71 GLN 72 ARG 73 SER 74 GLY 75 LYS 76 LYS 77 VAL 78 PRO 79 PRO 80 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 17367 C72S_monomer 100.00 80 100.00 100.00 1.14e-50 PDB 2L95 "Solution Structure Of Cytotoxic T-Lymphocyte Antigent-2(Ctla Protein), Crammer At Ph 6.0" 100.00 80 100.00 100.00 1.14e-50 GB AAF57567 "crammer [Drosophila melanogaster]" 98.75 79 98.73 98.73 3.78e-49 GB ACJ13252 "LP06209p [Drosophila melanogaster]" 98.75 79 98.73 98.73 3.78e-49 GB EDV55205 "uncharacterized protein Dere_GG20910 [Drosophila erecta]" 97.50 79 97.44 98.72 7.38e-48 GB EDW48595 "GM19834 [Drosophila sechellia]" 98.75 79 98.73 98.73 3.78e-49 GB EDX07811 "GD25324 [Drosophila simulans]" 98.75 79 98.73 98.73 3.78e-49 REF NP_611420 "crammer [Drosophila melanogaster]" 98.75 79 98.73 98.73 3.78e-49 REF XP_001974805 "GG20910 [Drosophila erecta]" 97.50 79 97.44 98.72 7.38e-48 REF XP_002034582 "GM19834 [Drosophila sechellia]" 98.75 79 98.73 98.73 3.78e-49 REF XP_002082226 "GD25324 [Drosophila simulans]" 98.75 79 98.73 98.73 3.78e-49 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 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 . PAED4 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 10 mM '[U-100% 13C; U-100% 15N]' 'Citric acid-phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 10 mM '[U-100% 15N]' 'Citric acid-phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 10 mM 'natural abundance' 'Citric acid-phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 6 . 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 TSP-d4 C 13 'methyl protons' ppm 0.011 internal . . . . 0.10132913 TSP-d4 H 1 'methyl protons' ppm 0.1 internal . . . . 1.0 TSP-d4 N 15 'methyl protons' ppm 0.024 internal . . . . 0.25145023 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D DQF-COSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Crammer _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 MET C C 172.586 . . 2 1 1 MET CA C 53.709 . 1 3 1 1 MET CB C 30.432 . 1 4 2 2 MET H H 7.93 . 1 5 2 2 MET HA H 4.018 . 1 6 2 2 MET HB2 H 1.268 . 2 7 2 2 MET HG2 H 1.712 . 2 8 2 2 MET C C 178.33 . . 9 2 2 MET CA C 54.993 . 1 10 2 2 MET CB C 30.981 . 1 11 3 3 SER H H 7.985 . 1 12 3 3 SER HA H 4.363 . 1 13 3 3 SER HB2 H 3.678 . 2 14 3 3 SER HB3 H 3.543 . 2 15 3 3 SER C C 170.904 . . 16 3 3 SER CA C 55.578 . 1 17 3 3 SER CB C 61.369 . 1 18 3 3 SER N N 118.076 . 1 19 4 4 LEU H H 8.254 . 1 20 4 4 LEU HA H 4.23 . 1 21 4 4 LEU HB2 H 1.537 . 2 22 4 4 LEU HB3 H 1.457 . 2 23 4 4 LEU HD1 H 0.779 . . 24 4 4 LEU C C 173.923 . . 25 4 4 LEU CA C 52.721 . 1 26 4 4 LEU CB C 39.916 . 1 27 4 4 LEU N N 123.864 . 1 28 5 5 VAL H H 8.25 . 1 29 5 5 VAL HA H 4.295 . 1 30 5 5 VAL HB H 2.009 . 1 31 5 5 VAL HG2 H 0.973 . 2 32 5 5 VAL C C 172.961 . . 33 5 5 VAL CA C 58.431 . 1 34 5 5 VAL CB C 31.565 . 1 35 5 5 VAL N N 122.749 . 1 36 6 6 SER H H 8.891 . 1 37 6 6 SER HA H 4.45 . 1 38 6 6 SER HB2 H 4.027 . 2 39 6 6 SER C C 171.897 . . 40 6 6 SER CA C 54.799 . 1 41 6 6 SER CB C 62.529 . 1 42 6 6 SER N N 125.406 . 1 43 7 7 ASP H H 9.04 . 1 44 7 7 ASP HA H 4.364 . 1 45 7 7 ASP HB2 H 2.806 . 2 46 7 7 ASP HB3 H 2.599 . 2 47 7 7 ASP C C 175.496 . . 48 7 7 ASP CA C 55.35 . 1 49 7 7 ASP CB C 37.118 . 1 50 7 7 ASP N N 122.054 . 1 51 8 8 GLU H H 8.851 . 1 52 8 8 GLU HA H 3.905 . 1 53 8 8 GLU HB2 H 2.203 . 2 54 8 8 GLU HB3 H 1.995 . 2 55 8 8 GLU HG2 H 2.821 . 2 56 8 8 GLU C C 174.967 . . 57 8 8 GLU CA C 57.773 . 1 58 8 8 GLU CB C 26.131 . 1 59 8 8 GLU N N 117.915 . 1 60 9 9 GLU H H 8.837 . 1 61 9 9 GLU C C 176.121 . . 62 9 9 GLU CA C 57.855 . 1 63 9 9 GLU CB C 26.305 . 1 64 9 9 GLU N N 117.921 . 1 65 10 10 TRP H H 8.042 . 1 66 10 10 TRP HA H 4.689 . 1 67 10 10 TRP HB2 H 3.276 . 2 68 10 10 TRP HB3 H 3.02 . 2 69 10 10 TRP HE1 H 11.154 . 1 70 10 10 TRP C C 173.993 . . 71 10 10 TRP CA C 55.797 . 1 72 10 10 TRP CB C 28.233 . 1 73 10 10 TRP N N 121.529 . 1 74 11 11 VAL H H 8.355 . 1 75 11 11 VAL HA H 3.169 . 1 76 11 11 VAL HB H 1.994 . 1 77 11 11 VAL HG1 H 0.997 . 2 78 11 11 VAL HG2 H 0.819 . 2 79 11 11 VAL C C 176.501 . . 80 11 11 VAL CA C 64.245 . 1 81 11 11 VAL CB C 28.977 . 1 82 11 11 VAL N N 117.217 . 1 83 12 12 GLU H H 7.983 . 1 84 12 12 GLU HA H 3.912 . 1 85 12 12 GLU HB2 H 1.972 . 2 86 12 12 GLU HB3 H 1.992 . 2 87 12 12 GLU HG2 H 2.253 . 2 88 12 12 GLU C C 174.74 . . 89 12 12 GLU CA C 56.79 . 1 90 12 12 GLU CB C 26.522 . 1 91 12 12 GLU N N 120.691 . 1 92 13 13 TYR H H 8.124 . 1 93 13 13 TYR HA H 3.947 . 1 94 13 13 TYR HB2 H 3.027 . 2 95 13 13 TYR HB3 H 2.785 . 2 96 13 13 TYR C C 173.661 . . 97 13 13 TYR CA C 59.082 . 1 98 13 13 TYR CB C 35.037 . 1 99 13 13 TYR N N 122.373 . 1 100 14 14 LYS H H 7.61 . 1 101 14 14 LYS HA H 3.146 . 1 102 14 14 LYS HG2 H 1.541 . 2 103 14 14 LYS C C 176.627 . . 104 14 14 LYS CA C 57.99 . 1 105 14 14 LYS CB C 28.084 . 1 106 14 14 LYS N N 116.064 . 1 107 15 15 SER H H 7.854 . 1 108 15 15 SER HA H 3.979 . 1 109 15 15 SER HB2 H 3.755 . 2 110 15 15 SER C C 172.084 . . 111 15 15 SER CA C 58.067 . 1 112 15 15 SER CB C 60.2 . 1 113 15 15 SER N N 112.051 . 1 114 16 16 LYS H H 7.922 . 1 115 16 16 LYS HA H 3.585 . 1 116 16 16 LYS HB2 H 1.392 . 2 117 16 16 LYS HB3 H 1.032 . 2 118 16 16 LYS HG2 H 0.895 . 2 119 16 16 LYS HG3 H 0.266 . 2 120 16 16 LYS C C 174.969 . . 121 16 16 LYS CA C 56.081 . 1 122 16 16 LYS CB C 29.207 . 1 123 16 16 LYS N N 122.12 . 1 124 17 17 PHE H H 6.821 . 1 125 17 17 PHE HA H 4.629 . 1 126 17 17 PHE HB2 H 3.285 . 2 127 17 17 PHE HB3 H 1.739 . 2 128 17 17 PHE HD2 H 6.526 . 3 129 17 17 PHE C C 170.543 . . 130 17 17 PHE CA C 54.4 . 1 131 17 17 PHE CB C 36.273 . 1 132 17 17 PHE N N 112.552 . 1 133 18 18 ASP H H 7.31 . 1 134 18 18 ASP HA H 4.067 . 1 135 18 18 ASP HB2 H 2.866 . 2 136 18 18 ASP HB3 H 2.316 . 2 137 18 18 ASP C C 171.81 . . 138 18 18 ASP CA C 52.587 . 1 139 18 18 ASP CB C 36.581 . 1 140 18 18 ASP N N 119.123 . 1 141 19 19 LYS H H 8.3 . 1 142 19 19 LYS HA H 4.04 . 1 143 19 19 LYS HB2 H 1.355 . 2 144 19 19 LYS HB3 H 1.159 . 2 145 19 19 LYS HG2 H 1.019 . 2 146 19 19 LYS HG3 H 0.906 . 2 147 19 19 LYS C C 172.367 . . 148 19 19 LYS CA C 52.254 . 1 149 19 19 LYS CB C 31.792 . 1 150 19 19 LYS N N 118.52 . 1 151 20 20 ASN H H 7.836 . 1 152 20 20 ASN HA H 4.375 . 1 153 20 20 ASN HB2 H 2.338 . 2 154 20 20 ASN C C 169.867 . . 155 20 20 ASN CA C 53.883 . 1 156 20 20 ASN CB C 32.249 . 1 157 20 20 ASN N N 120.745 . 1 158 21 21 TYR H H 7.984 . 1 159 21 21 TYR HA H 5.186 . 1 160 21 21 TYR HB2 H 3.122 . 2 161 21 21 TYR HB3 H 2.817 . 2 162 21 21 TYR HD1 H 7.245 . 3 163 21 21 TYR HE1 H 6.817 . 3 164 21 21 TYR C C 173.958 . . 165 21 21 TYR CA C 52.091 . 1 166 21 21 TYR CB C 39.356 . 1 167 21 21 TYR N N 122.09 . 1 168 22 22 GLU H H 9.056 . 1 169 22 22 GLU HA H 4.375 . 1 170 22 22 GLU HB2 H 2.286 . 2 171 22 22 GLU HB3 H 2.069 . 2 172 22 22 GLU HG2 H 2.421 . 2 173 22 22 GLU C C 173.757 . . 174 22 22 GLU CA C 53.21 . 1 175 22 22 GLU CB C 27.582 . 1 176 22 22 GLU N N 122.418 . 1 177 23 23 ALA H H 8.51 . 1 178 23 23 ALA HA H 3.992 . 1 179 23 23 ALA HB H 1.442 . 1 180 23 23 ALA C C 176.804 . . 181 23 23 ALA CA C 53.811 . 1 182 23 23 ALA CB C 16.271 . 1 183 23 23 ALA N N 122.274 . 1 184 24 24 GLU H H 8.658 . 1 185 24 24 GLU HA H 4.003 . 1 186 24 24 GLU HB2 H 2.035 . 2 187 24 24 GLU HG2 H 2.279 . 2 188 24 24 GLU C C 176.534 . . 189 24 24 GLU CA C 57.394 . 1 190 24 24 GLU CB C 26.136 . 1 191 24 24 GLU N N 117.698 . 1 192 25 25 GLU H H 7.968 . 1 193 25 25 GLU HA H 4 . 1 194 25 25 GLU HB3 H 1.957 . 2 195 25 25 GLU HG2 H 2.11 . 2 196 25 25 GLU C C 174.937 . . 197 25 25 GLU CA C 56.268 . 1 198 25 25 GLU CB C 26.904 . 1 199 25 25 GLU N N 121.995 . 1 200 26 26 ASP H H 8.68 . 1 201 26 26 ASP HA H 4.228 . 1 202 26 26 ASP HB2 H 2.663 . 2 203 26 26 ASP C C 174.439 . . 204 26 26 ASP CA C 56.126 . 1 205 26 26 ASP CB C 40.529 . 1 206 26 26 ASP N N 119.105 . 1 207 27 27 LEU H H 7.11 . 1 208 27 27 LEU HA H 3.832 . 1 209 27 27 LEU HB2 H 1.729 . 2 210 27 27 LEU HG H 1.477 . 1 211 27 27 LEU HD1 H 0.843 . 2 212 27 27 LEU C C 176.845 . . 213 27 27 LEU CA C 55.053 . 1 214 27 27 LEU CB C 39.474 . 1 215 27 27 LEU N N 114.737 . 1 216 28 28 MET H H 7.145 . 1 217 28 28 MET HA H 3.895 . 1 218 28 28 MET HB2 H 2.223 . 2 219 28 28 MET HG2 H 2.653 . 2 220 28 28 MET C C 175.695 . . 221 28 28 MET CA C 56.022 . 1 222 28 28 MET CB C 29.655 . 1 223 28 28 MET N N 119.48 . 1 224 29 29 ARG H H 8.665 . 1 225 29 29 ARG HA H 3.863 . 1 226 29 29 ARG HB2 H 2.273 . 2 227 29 29 ARG HG2 H 2.063 . 2 228 29 29 ARG HG3 H 1.975 . 2 229 29 29 ARG C C 174.294 . . 230 29 29 ARG CA C 55.242 . 1 231 29 29 ARG CB C 26.15 . 1 232 29 29 ARG N N 120.534 . 1 233 30 30 ARG H H 8.074 . 1 234 30 30 ARG HA H 4.012 . 1 235 30 30 ARG HB2 H 2.057 . 2 236 30 30 ARG HG2 H 1.399 . 2 237 30 30 ARG HG3 H 1.148 . 2 238 30 30 ARG C C 175.43 . . 239 30 30 ARG CA C 55.748 . 1 240 30 30 ARG CB C 27.422 . 1 241 30 30 ARG N N 121.838 . 1 242 31 31 ARG H H 7.058 . 1 243 31 31 ARG HA H 3.89 . 1 244 31 31 ARG HB2 H 1.826 . 2 245 31 31 ARG HG2 H 1.68 . 2 246 31 31 ARG HG3 H 1.795 . 2 247 31 31 ARG C C 176.155 . . 248 31 31 ARG CA C 56.729 . 1 249 31 31 ARG CB C 27.007 . 1 250 31 31 ARG N N 118.282 . 1 251 32 32 ILE H H 7.609 . 1 252 32 32 ILE HA H 3.569 . 1 253 32 32 ILE HB H 1.775 . 1 254 32 32 ILE HG12 H 1.375 . 2 255 32 32 ILE HG13 H 1.375 . 2 256 32 32 ILE HG2 H 0.804 . . 257 32 32 ILE HD1 H 0.807 . 1 258 32 32 ILE C C 175.79 . . 259 32 32 ILE CA C 63.033 . 1 260 32 32 ILE CB C 35.222 . 1 261 32 32 ILE N N 121.431 . 1 262 33 33 TYR H H 8.606 . 1 263 33 33 TYR HA H 3.876 . 1 264 33 33 TYR HB3 H 2.842 . 2 265 33 33 TYR HD1 H 6.347 . 3 266 33 33 TYR HE1 H 6.273 . 3 267 33 33 TYR C C 174.084 . . 268 33 33 TYR CA C 58.969 . 1 269 33 33 TYR CB C 37.059 . 1 270 33 33 TYR N N 120.987 . 1 271 34 34 ALA H H 8.261 . 1 272 34 34 ALA HA H 3.546 . 1 273 34 34 ALA HB H 1.452 . 1 274 34 34 ALA C C 178.217 . . 275 34 34 ALA CA C 52.622 . 1 276 34 34 ALA CB C 15.665 . 1 277 34 34 ALA N N 120.812 . 1 278 35 35 GLU H H 7.863 . 1 279 35 35 GLU HA H 4.121 . 1 280 35 35 GLU HB2 H 2.16 . 2 281 35 35 GLU HG2 H 2.426 . 2 282 35 35 GLU C C 177.006 . . 283 35 35 GLU CA C 56.631 . 1 284 35 35 GLU CB C 26.509 . 1 285 35 35 GLU N N 120.541 . 1 286 36 36 SER H H 8.908 . 1 287 36 36 SER HA H 4.069 . 1 288 36 36 SER HB2 H 3.481 . 2 289 36 36 SER C C 173.28 . . 290 36 36 SER CA C 59.291 . 1 291 36 36 SER CB C 59.655 . 1 292 36 36 SER N N 120.149 . 1 293 37 37 LYS H H 8.908 . 1 294 37 37 LYS HA H 4.075 . 1 295 37 37 LYS HG2 H 1.521 . 2 296 37 37 LYS HD2 H 1.103 . 2 297 37 37 LYS HD3 H 1.103 . 2 298 37 37 LYS C C 175.024 . . 299 37 37 LYS CA C 57.285 . 1 300 37 37 LYS CB C 38.785 . 1 301 37 37 LYS N N 122.509 . 1 302 38 38 ALA H H 7.383 . 1 303 38 38 ALA HA H 4.028 . 1 304 38 38 ALA HB H 1.414 . 1 305 38 38 ALA C C 177.951 . . 306 38 38 ALA CA C 52.596 . 1 307 38 38 ALA CB C 15.254 . 1 308 38 38 ALA N N 120.307 . 1 309 39 39 ARG H H 7.655 . 1 310 39 39 ARG HA H 4.007 . 1 311 39 39 ARG HB2 H 1.892 . 2 312 39 39 ARG HG2 H 1.402 . 2 313 39 39 ARG C C 176.899 . . 314 39 39 ARG CA C 56.816 . 1 315 39 39 ARG CB C 27.63 . 1 316 39 39 ARG N N 119.529 . 1 317 40 40 ILE H H 8.365 . 1 318 40 40 ILE HA H 3.638 . 1 319 40 40 ILE HB H 1.697 . 1 320 40 40 ILE HG12 H 2.229 . 2 321 40 40 ILE HD1 H 0.576 . 1 322 40 40 ILE C C 174.773 . . 323 40 40 ILE CA C 62.666 . 1 324 40 40 ILE CB C 36.046 . 1 325 40 40 ILE N N 123.276 . 1 326 41 41 GLU H H 8.471 . 1 327 41 41 GLU HA H 3.921 . 1 328 41 41 GLU C C 177.134 . . 329 41 41 GLU CA C 56.964 . 1 330 41 41 GLU CB C 26.453 . 1 331 41 41 GLU N N 118.987 . 1 332 42 42 GLU H H 7.809 . 1 333 42 42 GLU HA H 4.027 . 1 334 42 42 GLU HB2 H 2.036 . 2 335 42 42 GLU HB3 H 2.037 . 2 336 42 42 GLU HG2 H 2.198 . 2 337 42 42 GLU C C 175.941 . . 338 42 42 GLU CA C 56.427 . 1 339 42 42 GLU CB C 26.624 . 1 340 42 42 GLU N N 119.497 . 1 341 43 43 HIS H H 8.053 . 1 342 43 43 HIS HA H 3.835 . 1 343 43 43 HIS HB2 H 3.201 . 2 344 43 43 HIS HB3 H 3.037 . 2 345 43 43 HIS C C 175.215 . . 346 43 43 HIS CA C 58.199 . 1 347 43 43 HIS CB C 28.94 . 1 348 43 43 HIS N N 120.921 . 1 349 44 44 ASN H H 8.781 . 1 350 44 44 ASN HA H 4.606 . 1 351 44 44 ASN HB2 H 2.88 . 2 352 44 44 ASN HB3 H 2.916 . 2 353 44 44 ASN HD21 H 7.479 . 2 354 44 44 ASN C C 176.224 . . 355 44 44 ASN CA C 52.539 . 1 356 44 44 ASN CB C 33.556 . 1 357 44 44 ASN N N 117.984 . 1 358 45 45 ARG H H 8.037 . 1 359 45 45 ARG HA H 4.122 . 1 360 45 45 ARG HB2 H 1.961 . 2 361 45 45 ARG HB3 H 1.788 . 2 362 45 45 ARG HG2 H 1.547 . 2 363 45 45 ARG C C 176.94 . . 364 45 45 ARG CA C 57.217 . 1 365 45 45 ARG CB C 27.453 . 1 366 45 45 ARG N N 123.737 . 1 367 46 46 LYS H H 7.428 . 1 368 46 46 LYS HA H 3.817 . 1 369 46 46 LYS HB2 H 1.811 . 2 370 46 46 LYS HB3 H 1.811 . 2 371 46 46 LYS HG3 H 1.412 . 2 372 46 46 LYS C C 173.416 . . 373 46 46 LYS CA C 57.289 . 1 374 46 46 LYS CB C 29.351 . 1 375 46 46 LYS N N 119.702 . 1 376 47 47 PHE H H 8.24 . 1 377 47 47 PHE HA H 4.693 . 1 378 47 47 PHE HB2 H 3.241 . 2 379 47 47 PHE HB3 H 2.662 . 2 380 47 47 PHE HD2 H 6.918 . 3 381 47 47 PHE C C 176.43 . . 382 47 47 PHE CA C 58.605 . 1 383 47 47 PHE CB C 35.453 . 1 384 47 47 PHE N N 123.281 . 1 385 48 48 GLU H H 8.076 . 1 386 48 48 GLU HA H 3.795 . 1 387 48 48 GLU HB2 H 2.083 . 2 388 48 48 GLU HG2 H 2.491 . 2 389 48 48 GLU HG3 H 1.401 . 2 390 48 48 GLU C C 175.272 . . 391 48 48 GLU CA C 56.226 . 1 392 48 48 GLU CB C 26.596 . 1 393 48 48 GLU N N 121.391 . 1 394 49 49 LYS H H 7.119 . 1 395 49 49 LYS HA H 4.207 . 1 396 49 49 LYS HB2 H 1.843 . 2 397 49 49 LYS HB3 H 1.721 . 2 398 49 49 LYS HG2 H 1.559 . 2 399 49 49 LYS C C 173.931 . . 400 49 49 LYS CA C 53.373 . 1 401 49 49 LYS CB C 30.533 . 1 402 49 49 LYS N N 115.276 . 1 403 50 50 GLY H H 7.789 . 1 404 50 50 GLY HA2 H 3.946 . 2 405 50 50 GLY HA3 H 3.946 . 2 406 50 50 GLY C C 172.242 . . 407 50 50 GLY CA C 42.697 . 1 408 50 50 GLY N N 108.125 . 1 409 51 51 GLU H H 7.987 . 1 410 51 51 GLU HA H 4.007 . 1 411 51 51 GLU HB2 H 1.836 . 2 412 51 51 GLU HB3 H 1.419 . 2 413 51 51 GLU HG2 H 1.899 . 2 414 51 51 GLU C C 173.728 . . 415 51 51 GLU CA C 54.813 . 1 416 51 51 GLU CB C 28.38 . 1 417 51 51 GLU N N 118.143 . 1 418 52 52 VAL H H 6.889 . 1 419 52 52 VAL HA H 4.64 . 1 420 52 52 VAL HB H 1.753 . 1 421 52 52 VAL HG1 H 0.519 . 2 422 52 52 VAL HG2 H 0.183 . 2 423 52 52 VAL C C 173.947 . . 424 52 52 VAL CA C 56.552 . 1 425 52 52 VAL CB C 32.255 . 1 426 52 52 VAL N N 108.933 . 1 427 53 53 THR H H 8.23 . 1 428 53 53 THR HA H 4.629 . 1 429 53 53 THR HB H 4.407 . 1 430 53 53 THR HG2 H 1.128 . 1 431 53 53 THR C C 171.046 . . 432 53 53 THR CA C 60.246 . 1 433 53 53 THR CB C 67.026 . 1 434 53 53 THR N N 108.065 . 1 435 54 54 TRP H H 7.375 . 1 436 54 54 TRP HA H 4.975 . 1 437 54 54 TRP HB2 H 3.225 . 2 438 54 54 TRP HE1 H 10.101 . 1 439 54 54 TRP C C 170.084 . . 440 54 54 TRP CA C 52.248 . 1 441 54 54 TRP CB C 28.818 . 1 442 54 54 TRP N N 120.007 . 1 443 55 55 LYS H H 8.341 . 1 444 55 55 LYS HA H 4.123 . 1 445 55 55 LYS HB2 H 1.139 . 2 446 55 55 LYS HG2 H 0.686 . 2 447 55 55 LYS HG3 H 0.534 . 2 448 55 55 LYS C C 173.547 . . 449 55 55 LYS CA C 52.434 . 1 450 55 55 LYS CB C 31.724 . 1 451 55 55 LYS N N 122.056 . 1 452 56 56 MET H H 9.183 . 1 453 56 56 MET HA H 4.47 . 1 454 56 56 MET HB2 H 1.581 . 2 455 56 56 MET HB3 H 1.44 . 2 456 56 56 MET HG2 H 1.849 . 2 457 56 56 MET C C 173.21 . . 458 56 56 MET CA C 52.691 . 1 459 56 56 MET CB C 34.305 . 1 460 56 56 MET N N 123.459 . 1 461 57 57 GLY H H 8.311 . 1 462 57 57 GLY HA3 H 4.615 . 2 463 57 57 GLY C C 169.459 . . 464 57 57 GLY CA C 41.424 . 1 465 57 57 GLY N N 108.925 . 1 466 58 58 ILE H H 8.55 . 1 467 58 58 ILE HA H 4.027 . 1 468 58 58 ILE HB H 1.887 . 1 469 58 58 ILE HG12 H 1.906 . 2 470 58 58 ILE HD1 H 1.127 . 1 471 58 58 ILE C C 173.029 . . 472 58 58 ILE CA C 58.834 . 1 473 58 58 ILE CB C 35.381 . 1 474 58 58 ILE N N 121.156 . 1 475 59 59 ASN H H 7.797 . 1 476 59 59 ASN HA H 4.348 . 1 477 59 59 ASN HB2 H 2.603 . 2 478 59 59 ASN HB3 H 1.935 . 2 479 59 59 ASN C C 175.818 . . 480 59 59 ASN CA C 52.128 . 1 481 59 59 ASN CB C 37.518 . 1 482 59 59 ASN N N 123.464 . 1 483 60 60 HIS H H 7.966 . 1 484 60 60 HIS HA H 4.005 . 1 485 60 60 HIS HB3 H 2.128 . 2 486 60 60 HIS C C 176.145 . . 487 60 60 HIS CA C 56.155 . 1 488 60 60 HIS N N 121.686 . 1 489 61 61 LEU H H 7.347 . 1 490 61 61 LEU HA H 4.115 . 1 491 61 61 LEU HB2 H 1.511 . 2 492 61 61 LEU HG H 0.38 . 1 493 61 61 LEU HD1 H 0.485 . 2 494 61 61 LEU HD2 H 0.33 . . 495 61 61 LEU C C 176.333 . . 496 61 61 LEU CA C 51.768 . 1 497 61 61 LEU CB C 38.088 . 1 498 61 61 LEU N N 117.94 . 1 499 62 62 ALA H H 7.483 . 1 500 62 62 ALA HA H 4.041 . 1 501 62 62 ALA HB H 1.593 . . 502 62 62 ALA C C 177.646 . . 503 62 62 ALA CA C 52.576 . 1 504 62 62 ALA CB C 16.424 . 1 505 62 62 ALA N N 119.929 . 1 506 63 63 ASP H H 7.897 . 1 507 63 63 ASP HA H 4.77 . 1 508 63 63 ASP HB2 H 3.315 . 2 509 63 63 ASP HB3 H 2.429 . 2 510 63 63 ASP C C 171.098 . . 511 63 63 ASP CA C 49.74 . 1 512 63 63 ASP CB C 39.02 . 1 513 63 63 ASP N N 115.044 . 1 514 64 64 LEU H H 6.994 . 1 515 64 64 LEU HA H 4.392 . 1 516 64 64 LEU HB2 H 1.76 . 2 517 64 64 LEU HG H 1.66 . 1 518 64 64 LEU HD1 H 0.786 . 2 519 64 64 LEU C C 174.669 . . 520 64 64 LEU CA C 51.305 . 1 521 64 64 LEU CB C 40.688 . 1 522 64 64 LEU N N 116.204 . 1 523 65 65 THR H H 8.791 . 1 524 65 65 THR HA H 4.395 . 1 525 65 65 THR C C 171.068 . . 526 65 65 THR CA C 57.173 . 1 527 65 65 THR N N 112.44 . 1 528 66 66 PRO HA H 4.62 . 1 529 66 66 PRO HB2 H 3.785 . 2 530 66 66 PRO HG2 H 1.868 . 2 531 67 67 GLU H H 8.586 . 1 532 67 67 GLU HA H 3.993 . 1 533 67 67 GLU HB2 H 2.178 . 2 534 67 67 GLU HB3 H 1.956 . 2 535 67 67 GLU HG2 H 2.291 . 2 536 67 67 GLU C C 178.197 . . 537 67 67 GLU CA C 57.085 . 1 538 67 67 GLU CB C 26.308 . 1 539 67 67 GLU N N 117.569 . 1 540 68 68 GLU H H 7.729 . 1 541 68 68 GLU HA H 4.002 . 1 542 68 68 GLU HB2 H 2.154 . 2 543 68 68 GLU HG2 H 2.437 . 2 544 68 68 GLU HG3 H 2.427 . 2 545 68 68 GLU C C 177.158 . . 546 68 68 GLU CA C 55.413 . 1 547 68 68 GLU CB C 28.684 . 1 548 68 68 GLU N N 119.89 . 1 549 69 69 PHE H H 8.561 . 1 550 69 69 PHE HA H 3.905 . 1 551 69 69 PHE HB2 H 3.071 . 2 552 69 69 PHE HD2 H 7.062 . 3 553 69 69 PHE C C 172.934 . . 554 69 69 PHE CA C 57.973 . 1 555 69 69 PHE CB C 36.201 . 1 556 69 69 PHE N N 119.65 . 1 557 70 70 ALA H H 7.895 . 1 558 70 70 ALA HA H 3.875 . 1 559 70 70 ALA HB H 1.36 . 1 560 70 70 ALA C C 174.6 . . 561 70 70 ALA CA C 50.049 . 1 562 70 70 ALA CB C 16.449 . 1 563 70 70 ALA N N 124.17 . 1 564 71 71 GLN H H 7.867 . 1 565 71 71 GLN HA H 4.201 . 1 566 71 71 GLN C C 172.333 . . 567 71 71 GLN CA C 54.511 . 1 568 71 71 GLN CB C 26.518 . 1 569 71 71 GLN N N 118.203 . 1 570 72 72 ARG H H 7.882 . 1 571 72 72 ARG HA H 4.114 . 1 572 72 72 ARG HB2 H 2.18 . 2 573 72 72 ARG HG2 H 1.608 . 2 574 72 72 ARG C C 173.275 . . 575 72 72 ARG CA C 53.427 . 1 576 72 72 ARG CB C 36.24 . 1 577 72 72 ARG N N 118.374 . 1 578 73 73 SER H H 7.902 . 1 579 73 73 SER HA H 4.693 . 1 580 73 73 SER HB2 H 3.644 . 2 581 73 73 SER HB3 H 3.524 . 2 582 73 73 SER C C 171.207 . . 583 73 73 SER CA C 56.281 . 1 584 73 73 SER CB C 61.041 . 1 585 73 73 SER N N 114.838 . 1 586 74 74 GLY H H 8.041 . 1 587 74 74 GLY HA3 H 4.691 . 2 588 74 74 GLY CA C 42.662 . 1 589 74 74 GLY N N 110.047 . 1 590 75 75 LYS H H 7.921 . 1 591 75 75 LYS HA H 4.691 . 1 592 75 75 LYS HB2 H 1.618 . 2 593 75 75 LYS CA C 53.31 . 1 594 75 75 LYS N N 120.5 . 1 595 76 76 LYS H H 8.121 . 1 596 76 76 LYS HA H 4.241 . 1 597 76 76 LYS HB2 H 2.001 . 2 598 76 76 LYS CA C 57.032 . 1 599 76 76 LYS N N 123.345 . 1 stop_ save_