data_50414 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A10 nanobody protein backbone assignation ; _BMRB_accession_number 50414 _BMRB_flat_file_name bmr50414.str _Entry_type original _Submission_date 2020-07-29 _Accession_date 2020-07-29 _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 Kovacic Matic . . 2 Ilc Gregor . . 3 'de Marco' Ario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 188 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-11 original BMRB . stop_ _Original_release_date 2020-07-29 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Bacterial cytoplasm as an effective cell compartment for producing functional VHH-based affinity reagents and Camelidae IgG-like recombinant antibodies. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25223348 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Djender Selma . . 2 Schneider Aurelie . . 3 Beugnet Anne . . 4 Crepin Ronan . . 5 Desrumeaux 'Klervi Even' E. . 6 Romani Chiara . . 7 Moutel Sandrine . . 8 Perez Franck . . 9 'de Marco' Ario . . stop_ _Journal_abbreviation 'Microb. Cell Fact.' _Journal_name_full 'Microbial cell factories' _Journal_volume 13 _Journal_issue . _Journal_ISSN 1475-2859 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 140 _Page_last 140 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'anti-HER2 nanobody' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nanobody $entity_1 stop_ _System_molecular_weight 14924.46 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details - ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MAEVQLQASGGGFVQPGGSL RLSCAASGATSNISNMGWFR QAPGKEREFVSAISRAESRP LYYADSVKGRFTISRDNSKN TVYLQMNSLRAEDTATYYCA YMPLVRHKAYWGQGTQVTVS SAAAHHHHHHGAAEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 VAL 5 GLN 6 LEU 7 GLN 8 ALA 9 SER 10 GLY 11 GLY 12 GLY 13 PHE 14 VAL 15 GLN 16 PRO 17 GLY 18 GLY 19 SER 20 LEU 21 ARG 22 LEU 23 SER 24 CYS 25 ALA 26 ALA 27 SER 28 GLY 29 ALA 30 THR 31 SER 32 ASN 33 ILE 34 SER 35 ASN 36 MET 37 GLY 38 TRP 39 PHE 40 ARG 41 GLN 42 ALA 43 PRO 44 GLY 45 LYS 46 GLU 47 ARG 48 GLU 49 PHE 50 VAL 51 SER 52 ALA 53 ILE 54 SER 55 ARG 56 ALA 57 GLU 58 SER 59 ARG 60 PRO 61 LEU 62 TYR 63 TYR 64 ALA 65 ASP 66 SER 67 VAL 68 LYS 69 GLY 70 ARG 71 PHE 72 THR 73 ILE 74 SER 75 ARG 76 ASP 77 ASN 78 SER 79 LYS 80 ASN 81 THR 82 VAL 83 TYR 84 LEU 85 GLN 86 MET 87 ASN 88 SER 89 LEU 90 ARG 91 ALA 92 GLU 93 ASP 94 THR 95 ALA 96 THR 97 TYR 98 TYR 99 CYS 100 ALA 101 TYR 102 MET 103 PRO 104 LEU 105 VAL 106 ARG 107 HIS 108 LYS 109 ALA 110 TYR 111 TRP 112 GLY 113 GLN 114 GLY 115 THR 116 GLN 117 VAL 118 THR 119 VAL 120 SER 121 SER 122 ALA 123 ALA 124 ALA 125 HIS 126 HIS 127 HIS 128 HIS 129 HIS 130 HIS 131 GLY 132 ALA 133 ALA 134 GLU 135 PRO 136 GLU 137 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 llama 9844 Eukaryota Metazoa Lama glama stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pETM14 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '[U-99% 13C; U-99% 15N] A10 nanobody, standard phosphate-buffered saline (PBS), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.25 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'disodium phosphate' 10 mM 'natural abundance' 'monosodium phosphate' 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.9.1.7 loop_ _Task 'chemical shift assignment' stop_ _Details 'Keller and Wuthrich' save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'data analysis' stop_ _Details 'Woonghee Lee' save_ save_software_3 _Saveframe_category software _Name VNMR _Version . loop_ _Task collection stop_ _Details Varian save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer 'Agilent Technologies' _Model 'VNMRS 800 MHz' _Field_strength 18.8T _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 'ionic strength' 150 . mM pH 7.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS C 13 'methyl protons' ppm 0 external indirect . . . . TMS H 1 'methyl protons' ppm 0 external direct . . . 1 TMS N 15 'methyl protons' ppm 0 external indirect . . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HN(CO)CA' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name nanobody _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 3 3 GLU H H 7.932 0.020 1 2 3 3 GLU CA C 56.138 0.3 1 3 3 3 GLU CB C 30.842 0.3 1 4 3 3 GLU N N 117.453 0.3 1 5 4 4 VAL H H 8.337 0.020 1 6 4 4 VAL CA C 62.221 0.3 1 7 4 4 VAL CB C 32.965 0.3 1 8 4 4 VAL N N 122.084 0.3 1 9 5 5 GLN H H 8.465 0.020 1 10 5 5 GLN CA C 55.321 0.3 1 11 5 5 GLN CB C 30.547 0.3 1 12 5 5 GLN N N 124.206 0.3 1 13 6 6 LEU H H 8.392 0.020 1 14 6 6 LEU CA C 54.311 0.3 1 15 6 6 LEU CB C 43.638 0.3 1 16 6 6 LEU N N 123.464 0.3 1 17 7 7 GLN H H 8.387 0.020 1 18 7 7 GLN CA C 54.456 0.3 1 19 7 7 GLN CB C 31.349 0.3 1 20 7 7 GLN N N 119.965 0.3 1 21 8 8 ALA H H 8.607 0.020 1 22 8 8 ALA CA C 50.675 0.3 1 23 8 8 ALA CB C 21.609 0.3 1 24 8 8 ALA N N 130.494 0.3 1 25 9 9 SER H H 9.399 0.020 1 26 9 9 SER CA C 57.575 0.3 1 27 9 9 SER CB C 65.852 0.3 1 28 9 9 SER N N 114.511 0.3 1 29 10 10 GLY H H 8.773 0.020 1 30 10 10 GLY CA C 45.007 0.3 1 31 10 10 GLY N N 107.604 0.3 1 32 11 11 GLY H H 8.033 0.020 1 33 11 11 GLY CA C 45.222 0.3 1 34 11 11 GLY N N 106.818 0.3 1 35 12 12 GLY H H 7.165 0.020 1 36 12 12 GLY CA C 45.086 0.3 1 37 12 12 GLY N N 105.915 0.3 1 38 13 13 PHE H H 8.532 0.020 1 39 13 13 PHE CA C 56.619 0.3 1 40 13 13 PHE CB C 40.395 0.3 1 41 13 13 PHE N N 121.609 0.3 1 42 14 14 VAL H H 8.752 0.020 1 43 14 14 VAL CA C 59.513 0.3 1 44 14 14 VAL CB C 35.737 0.3 1 45 14 14 VAL N N 122.207 0.3 1 46 15 15 GLN H H 8.198 0.020 1 47 15 15 GLN CA C 53.855 0.3 1 48 15 15 GLN CB C 28.071 0.3 1 49 15 15 GLN N N 122.122 0.3 1 50 17 17 GLY H H 9.768 0.020 1 51 17 17 GLY CA C 44.959 0.3 1 52 17 17 GLY N N 114.183 0.3 1 53 18 18 GLY H H 8.345 0.020 1 54 18 18 GLY CA C 44.575 0.3 1 55 18 18 GLY N N 108.983 0.3 1 56 19 19 SER H H 7.879 0.020 1 57 19 19 SER CA C 56.475 0.3 1 58 19 19 SER CB C 67.108 0.3 1 59 19 19 SER N N 109.698 0.3 1 60 20 20 LEU H H 8.512 0.020 1 61 20 20 LEU CA C 54.456 0.3 1 62 20 20 LEU CB C 48.082 0.3 1 63 20 20 LEU N N 121.689 0.3 1 64 21 21 ARG H H 8.185 0.020 1 65 21 21 ARG CA C 54.540 0.3 1 66 21 21 ARG CB C 32.388 0.3 1 67 21 21 ARG N N 122.653 0.3 1 68 22 22 LEU H H 8.669 0.020 1 69 22 22 LEU CA C 53.061 0.3 1 70 22 22 LEU CB C 43.521 0.3 1 71 22 22 LEU N N 126.915 0.3 1 72 23 23 SER H H 8.870 0.020 1 73 23 23 SER CA C 57.268 0.3 1 74 23 23 SER CB C 66.754 0.3 1 75 23 23 SER N N 113.841 0.3 1 76 24 24 CYS H H 8.972 0.020 1 77 24 24 CYS CA C 54.849 0.3 1 78 24 24 CYS CB C 44.537 0.3 1 79 24 24 CYS N N 122.440 0.3 1 80 25 25 ALA H H 8.484 0.020 1 81 25 25 ALA CA C 51.335 0.3 1 82 25 25 ALA CB C 21.782 0.3 1 83 25 25 ALA N N 129.751 0.3 1 84 26 26 ALA H H 8.475 0.020 1 85 26 26 ALA CA C 51.138 0.3 1 86 26 26 ALA CB C 20.581 0.3 1 87 26 26 ALA N N 124.889 0.3 1 88 27 27 SER H H 8.413 0.020 1 89 27 27 SER CA C 58.494 0.3 1 90 27 27 SER CB C 63.924 0.3 1 91 27 27 SER N N 116.008 0.3 1 92 28 28 GLY H H 8.252 0.020 1 93 28 28 GLY CA C 44.935 0.3 1 94 28 28 GLY N N 110.473 0.3 1 95 29 29 ALA H H 8.144 0.020 1 96 29 29 ALA CA C 52.244 0.3 1 97 29 29 ALA CB C 19.520 0.3 1 98 29 29 ALA N N 123.753 0.3 1 99 30 30 THR H H 8.136 0.020 1 100 30 30 THR CA C 61.603 0.3 1 101 30 30 THR CB C 69.539 0.3 1 102 30 30 THR N N 112.793 0.3 1 103 33 33 ILE H H 8.050 0.020 1 104 33 33 ILE CA C 61.355 0.3 1 105 33 33 ILE CB C 38.488 0.3 1 106 33 33 ILE N N 119.444 0.3 1 107 34 34 SER H H 8.072 0.020 1 108 34 34 SER CA C 59.144 0.3 1 109 34 34 SER CB C 64.278 0.3 1 110 34 34 SER N N 118.513 0.3 1 111 35 35 ASN H H 8.535 0.020 1 112 35 35 ASN CA C 56.619 0.3 1 113 35 35 ASN CB C 40.336 0.3 1 114 35 35 ASN N N 121.983 0.3 1 115 36 36 MET H H 8.177 0.020 1 116 36 36 MET CA C 54.528 0.3 1 117 36 36 MET CB C 36.326 0.3 1 118 36 36 MET N N 118.962 0.3 1 119 37 37 GLY H H 9.136 0.020 1 120 37 37 GLY CA C 44.791 0.3 1 121 37 37 GLY N N 109.052 0.3 1 122 38 38 TRP H H 9.111 0.020 1 123 38 38 TRP CA C 55.826 0.3 1 124 38 38 TRP CB C 32.958 0.3 1 125 38 38 TRP N N 116.821 0.3 1 126 39 39 PHE H H 9.769 0.020 1 127 39 39 PHE CA C 55.754 0.3 1 128 39 39 PHE CB C 44.134 0.3 1 129 39 39 PHE N N 120.491 0.3 1 130 40 40 ARG H H 9.479 0.020 1 131 40 40 ARG CA C 53.229 0.3 1 132 40 40 ARG CB C 32.439 0.3 1 133 40 40 ARG N N 116.400 0.3 1 134 41 41 GLN H H 9.196 0.020 1 135 41 41 GLN CA C 54.912 0.3 1 136 41 41 GLN CB C 32.466 0.3 1 137 41 41 GLN N N 120.975 0.3 1 138 45 45 LYS H H 7.816 0.020 1 139 45 45 LYS CA C 54.215 0.3 1 140 45 45 LYS CB C 35.543 0.3 1 141 45 45 LYS N N 119.439 0.3 1 142 46 46 GLU H H 8.357 0.020 1 143 46 46 GLU CA C 55.754 0.3 1 144 46 46 GLU CB C 30.511 0.3 1 145 46 46 GLU N N 119.279 0.3 1 146 47 47 ARG H H 8.773 0.020 1 147 47 47 ARG CA C 57.316 0.3 1 148 47 47 ARG CB C 30.291 0.3 1 149 47 47 ARG N N 123.398 0.3 1 150 48 48 GLU H H 9.488 0.020 1 151 48 48 GLU CA C 54.383 0.3 1 152 48 48 GLU CB C 33.673 0.3 1 153 48 48 GLU N N 126.237 0.3 1 154 49 49 PHE H H 9.121 0.020 1 155 49 49 PHE CA C 56.114 0.3 1 156 49 49 PHE CB C 38.921 0.3 1 157 49 49 PHE N N 128.190 0.3 1 158 51 51 SER H H 7.256 0.020 1 159 51 51 SER CA C 56.703 0.3 1 160 51 51 SER CB C 64.519 0.3 1 161 51 51 SER N N 108.986 0.3 1 162 55 55 ARG H H 8.481 0.020 1 163 55 55 ARG CA C 56.571 0.3 1 164 55 55 ARG CB C 30.370 0.3 1 165 55 55 ARG N N 121.470 0.3 1 166 56 56 ALA H H 7.936 0.020 1 167 56 56 ALA CA C 53.728 0.3 1 168 56 56 ALA CB C 20.346 0.3 1 169 56 56 ALA N N 130.499 0.3 1 170 63 63 TYR H H 7.467 0.020 1 171 63 63 TYR CA C 57.477 0.3 1 172 63 63 TYR CB C 42.463 0.3 1 173 63 63 TYR N N 122.290 0.3 1 174 64 64 ALA H H 7.902 0.020 1 175 64 64 ALA CA C 51.979 0.3 1 176 64 64 ALA CB C 18.635 0.3 1 177 64 64 ALA N N 124.305 0.3 1 178 65 65 ASP H H 8.957 0.020 1 179 65 65 ASP CA C 58.062 0.3 1 180 65 65 ASP N N 123.042 0.3 1 181 66 66 SER H H 8.119 0.020 1 182 66 66 SER CA C 59.624 0.3 1 183 66 66 SER CB C 62.627 0.3 1 184 66 66 SER N N 110.252 0.3 1 185 67 67 VAL H H 7.303 0.020 1 186 67 67 VAL CA C 59.865 0.3 1 187 67 67 VAL CB C 31.388 0.3 1 188 67 67 VAL N N 112.121 0.3 1 189 68 68 LYS H H 7.210 0.020 1 190 68 68 LYS CA C 58.326 0.3 1 191 68 68 LYS CB C 32.375 0.3 1 192 68 68 LYS N N 125.193 0.3 1 193 69 69 GLY H H 9.070 0.020 1 194 69 69 GLY CA C 45.320 0.3 1 195 69 69 GLY N N 115.617 0.3 1 196 70 70 ARG H H 7.654 0.020 1 197 70 70 ARG CA C 57.100 0.3 1 198 70 70 ARG CB C 30.724 0.3 1 199 70 70 ARG N N 116.958 0.3 1 200 71 71 PHE H H 7.454 0.020 1 201 71 71 PHE CA C 52.604 0.3 1 202 71 71 PHE CB C 39.393 0.3 1 203 71 71 PHE N N 119.882 0.3 1 204 72 72 THR H H 8.843 0.020 1 205 72 72 THR CA C 61.211 0.3 1 206 72 72 THR CB C 72.062 0.3 1 207 72 72 THR N N 112.652 0.3 1 208 73 73 ILE H H 9.059 0.020 1 209 73 73 ILE CA C 58.903 0.3 1 210 73 73 ILE CB C 41.516 0.3 1 211 73 73 ILE N N 132.213 0.3 1 212 74 74 SER H H 8.605 0.020 1 213 74 74 SER CA C 58.110 0.3 1 214 74 74 SER CB C 65.516 0.3 1 215 74 74 SER N N 118.096 0.3 1 216 75 75 ARG H H 8.967 0.020 1 217 75 75 ARG CA C 54.964 0.3 1 218 75 75 ARG CB C 34.225 0.3 1 219 75 75 ARG N N 118.407 0.3 1 220 76 76 ASP H H 8.645 0.020 1 221 76 76 ASP CA C 52.941 0.3 1 222 76 76 ASP CB C 42.695 0.3 1 223 76 76 ASP N N 123.293 0.3 1 224 79 79 LYS H H 7.528 0.020 1 225 79 79 LYS CA C 55.489 0.3 1 226 79 79 LYS CB C 33.614 0.3 1 227 79 79 LYS N N 118.311 0.3 1 228 80 80 ASN H H 8.203 0.020 1 229 80 80 ASN CA C 54.047 0.3 1 230 80 80 ASN CB C 37.683 0.3 1 231 80 80 ASN N N 120.185 0.3 1 232 81 81 THR H H 7.502 0.020 1 233 81 81 THR CA C 61.692 0.3 1 234 81 81 THR CB C 72.304 0.3 1 235 81 81 THR N N 112.352 0.3 1 236 82 82 VAL H H 8.304 0.020 1 237 82 82 VAL CA C 60.418 0.3 1 238 82 82 VAL CB C 34.734 0.3 1 239 82 82 VAL N N 124.971 0.3 1 240 83 83 TYR H H 9.100 0.020 1 241 83 83 TYR CA C 56.235 0.3 1 242 83 83 TYR CB C 41.634 0.3 1 243 83 83 TYR N N 124.755 0.3 1 244 84 84 LEU H H 8.451 0.020 1 245 84 84 LEU CA C 53.038 0.3 1 246 84 84 LEU CB C 42.956 0.3 1 247 84 84 LEU N N 121.926 0.3 1 248 85 85 GLN H H 8.951 0.020 1 249 85 85 GLN CA C 54.960 0.3 1 250 85 85 GLN CB C 29.077 0.3 1 251 85 85 GLN N N 128.408 0.3 1 252 86 86 MET H H 8.807 0.020 1 253 86 86 MET CA C 54.768 0.3 1 254 86 86 MET CB C 34.582 0.3 1 255 86 86 MET N N 127.457 0.3 1 256 87 87 ASN H H 7.771 0.020 1 257 87 87 ASN CA C 51.018 0.3 1 258 87 87 ASN CB C 40.985 0.3 1 259 87 87 ASN N N 119.803 0.3 1 260 88 88 SER H H 8.589 0.020 1 261 88 88 SER CA C 57.485 0.3 1 262 88 88 SER CB C 61.742 0.3 1 263 88 88 SER N N 110.914 0.3 1 264 89 89 LEU H H 8.197 0.020 1 265 89 89 LEU CA C 56.667 0.3 1 266 89 89 LEU CB C 42.636 0.3 1 267 89 89 LEU N N 118.659 0.3 1 268 90 90 ARG H H 9.588 0.020 1 269 90 90 ARG CA C 53.710 0.3 1 270 90 90 ARG CB C 34.283 0.3 1 271 90 90 ARG N N 120.715 0.3 1 272 91 91 ALA H H 9.126 0.020 1 273 91 91 ALA CA C 56.042 0.3 1 274 91 91 ALA CB C 18.046 0.3 1 275 91 91 ALA N N 125.341 0.3 1 276 92 92 GLU H H 9.345 0.020 1 277 92 92 GLU CA C 58.567 0.3 1 278 92 92 GLU CB C 28.234 0.3 1 279 92 92 GLU N N 114.816 0.3 1 280 93 93 ASP H H 8.467 0.020 1 281 93 93 ASP CA C 54.960 0.3 1 282 93 93 ASP CB C 42.164 0.3 1 283 93 93 ASP N N 117.923 0.3 1 284 94 94 THR H H 7.871 0.020 1 285 94 94 THR CA C 64.745 0.3 1 286 94 94 THR CB C 69.762 0.3 1 287 94 94 THR N N 120.353 0.3 1 288 95 95 ALA H H 9.101 0.020 1 289 95 95 ALA CA C 52.677 0.3 1 290 95 95 ALA CB C 21.466 0.3 1 291 95 95 ALA N N 128.113 0.3 1 292 96 96 THR H H 7.963 0.020 1 293 96 96 THR CA C 63.351 0.3 1 294 96 96 THR CB C 68.641 0.3 1 295 96 96 THR N N 115.416 0.3 1 296 97 97 TYR H H 9.382 0.020 1 297 97 97 TYR CA C 57.917 0.3 1 298 97 97 TYR CB C 41.221 0.3 1 299 97 97 TYR N N 127.588 0.3 1 300 98 98 TYR H H 9.338 0.020 1 301 98 98 TYR CA C 56.307 0.3 1 302 98 98 TYR CB C 43.270 0.3 1 303 98 98 TYR N N 117.053 0.3 1 304 99 99 CYS H H 8.860 0.020 1 305 99 99 CYS CA C 53.018 0.3 1 306 99 99 CYS CB C 47.589 0.3 1 307 99 99 CYS N N 116.862 0.3 1 308 100 100 ALA H H 8.584 0.020 1 309 100 100 ALA CA C 51.796 0.3 1 310 100 100 ALA CB C 23.107 0.3 1 311 100 100 ALA N N 120.176 0.3 1 312 101 101 TYR H H 8.014 0.020 1 313 101 101 TYR CA C 58.543 0.3 1 314 101 101 TYR CB C 38.488 0.3 1 315 101 101 TYR N N 119.964 0.3 1 316 102 102 MET H H 7.922 0.020 1 317 102 102 MET CA C 52.364 0.3 1 318 102 102 MET CB C 34.616 0.3 1 319 102 102 MET N N 117.646 0.3 1 320 104 104 LEU H H 8.461 0.020 1 321 104 104 LEU CA C 55.441 0.3 1 322 104 104 LEU N N 122.173 0.3 1 323 105 105 VAL H H 8.089 0.020 1 324 105 105 VAL CA C 62.053 0.3 1 325 105 105 VAL CB C 32.434 0.3 1 326 105 105 VAL N N 121.244 0.3 1 327 108 108 LYS H H 7.740 0.020 1 328 108 108 LYS CA C 56.523 0.3 1 329 108 108 LYS CB C 32.611 0.3 1 330 108 108 LYS N N 121.832 0.3 1 331 109 109 ALA H H 8.271 0.020 1 332 109 109 ALA CA C 52.613 0.3 1 333 109 109 ALA CB C 18.989 0.3 1 334 109 109 ALA N N 125.041 0.3 1 335 110 110 TYR H H 7.776 0.020 1 336 110 110 TYR CA C 57.461 0.3 1 337 110 110 TYR CB C 38.921 0.3 1 338 110 110 TYR N N 118.694 0.3 1 339 111 111 TRP H H 7.921 0.020 1 340 111 111 TRP CA C 56.862 0.3 1 341 111 111 TRP CB C 29.486 0.3 1 342 111 111 TRP N N 123.222 0.3 1 343 112 112 GLY H H 7.753 0.020 1 344 112 112 GLY CA C 45.007 0.3 1 345 112 112 GLY N N 107.713 0.3 1 346 113 113 GLN H H 8.400 0.020 1 347 113 113 GLN CA C 56.331 0.3 1 348 113 113 GLN CB C 30.017 0.3 1 349 113 113 GLN N N 118.772 0.3 1 350 114 114 GLY H H 8.716 0.020 1 351 114 114 GLY CA C 44.911 0.3 1 352 114 114 GLY N N 112.344 0.3 1 353 115 115 THR H H 8.912 0.020 1 354 115 115 THR CA C 59.552 0.3 1 355 115 115 THR CB C 70.705 0.3 1 356 115 115 THR N N 114.215 0.3 1 357 116 116 GLN H H 8.759 0.020 1 358 116 116 GLN CA C 56.923 0.3 1 359 116 116 GLN CB C 29.328 0.3 1 360 116 116 GLN N N 131.019 0.3 1 361 117 117 VAL H H 8.821 0.020 1 362 117 117 VAL CA C 61.788 0.3 1 363 117 117 VAL CB C 34.262 0.3 1 364 117 117 VAL N N 127.357 0.3 1 365 118 118 THR H H 8.312 0.020 1 366 118 118 THR CA C 62.077 0.3 1 367 118 118 THR CB C 69.998 0.3 1 368 118 118 THR N N 124.598 0.3 1 369 119 119 VAL H H 8.338 0.020 1 370 119 119 VAL CA C 59.746 0.3 1 371 119 119 VAL CB C 31.402 0.3 1 372 119 119 VAL N N 128.486 0.3 1 373 120 120 SER H H 8.399 0.020 1 374 120 120 SER CA C 56.860 0.3 1 375 120 120 SER CB C 64.867 0.3 1 376 120 120 SER N N 119.436 0.3 1 377 122 122 ALA H H 8.354 0.020 1 378 122 122 ALA CA C 52.602 0.3 1 379 122 122 ALA CB C 19.132 0.3 1 380 122 122 ALA N N 125.280 0.3 1 381 123 123 ALA H H 7.987 0.020 1 382 123 123 ALA CA C 52.605 0.3 1 383 123 123 ALA CB C 19.050 0.3 1 384 123 123 ALA N N 121.724 0.3 1 385 124 124 ALA H H 7.993 0.020 1 386 124 124 ALA CA C 52.605 0.3 1 387 124 124 ALA CB C 19.046 0.3 1 388 124 124 ALA N N 122.205 0.3 1 stop_ save_