data_50205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR resonance assignments for segmentally labelled C-terminal fragment of plant villin-4 protein ; _BMRB_accession_number 50205 _BMRB_flat_file_name bmr50205.str _Entry_type original _Submission_date 2020-02-25 _Accession_date 2020-02-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The sample consisted of the following fragments: N-terminal FH8 (affinity tag) fused via the TEV protease recognition ENLYFQG site with a 35-residue intrinsically disordered region (IDR) and C-terminal 63-residue headpiece domain (HP63) of plant villin-4 protein. A sortase recognition site LPETGG was inserted between the the IDR and HP63 fragments. Utilization of sortase-mediated ligation allowed preparation of the segmentally labelled sample , in which the N-terminal FH8-IDR portion was labelled with 13C and 15N nuclei whereas the C-terminal HP63 domain was not labelled. In the linked paper, the details of the segmental labelling procedure, difficulties encountered and overcome are discussed. Also presented is preliminary structure/dynamics analysis of the IDR portion in the context of the adjacent HP63 domain. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boyko Kristina V. . 2 Smirnov Serge L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 284 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-20 original BMRB . stop_ _Original_release_date 2020-02-26 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sortase-Mediated Segmental Labeling: A Method for Segmental Assignment of Intrinsically Disordered Regions in Proteins ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boyko Kristina V. . 2 Smirnov Serge L. . stop_ _Journal_abbreviation Biochemistry _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 . _Details . loop_ _Keyword 'AUC, analytical ultracentrifugation' 'HSQC, heteronuclear single quantum coherence spectra' 'IDR, intrinsically disordered region' 'LC-ESI-MS, liquid chromatography electrospray ionization mass spectrometry' 'NMR, nuclear magnetic resonance' 'SML, sortase-mediated ligation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name FH8-IDR-HP63 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FH8-IDR-HP63 $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state N/A loop_ _Biological_function 'FH8: affinity tag for lab use' 'HP63: actin binding domain' 'IDR: putative regulatory and structural role(s).' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 183 _Mol_residue_sequence ; PSVQEVEKLLHVLDRNGDGK VSAEELKAFADDSKCPLDSN KIKAFIKEHDKNKDGKLDLK ELVSILSSGTSENLYFQGEE KKENDKEEGSMSSRIESLTI QEDAKEGVEDEEDGLPETGG LPAHPYDRLKTTSTDPVSDI DVTRREAYLSSEEFKEKFGM TKEAFYKLPKWKQNKFKMAV QLF ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 SER 3 VAL 4 GLN 5 GLU 6 VAL 7 GLU 8 LYS 9 LEU 10 LEU 11 HIS 12 VAL 13 LEU 14 ASP 15 ARG 16 ASN 17 GLY 18 ASP 19 GLY 20 LYS 21 VAL 22 SER 23 ALA 24 GLU 25 GLU 26 LEU 27 LYS 28 ALA 29 PHE 30 ALA 31 ASP 32 ASP 33 SER 34 LYS 35 CYS 36 PRO 37 LEU 38 ASP 39 SER 40 ASN 41 LYS 42 ILE 43 LYS 44 ALA 45 PHE 46 ILE 47 LYS 48 GLU 49 HIS 50 ASP 51 LYS 52 ASN 53 LYS 54 ASP 55 GLY 56 LYS 57 LEU 58 ASP 59 LEU 60 LYS 61 GLU 62 LEU 63 VAL 64 SER 65 ILE 66 LEU 67 SER 68 SER 69 GLY 70 THR 71 SER 72 GLU 73 ASN 74 LEU 75 TYR 76 PHE 77 GLN 78 GLY 79 GLU 80 GLU 81 LYS 82 LYS 83 GLU 84 ASN 85 ASP 86 LYS 87 GLU 88 GLU 89 GLY 90 SER 91 MET 92 SER 93 SER 94 ARG 95 ILE 96 GLU 97 SER 98 LEU 99 THR 100 ILE 101 GLN 102 GLU 103 ASP 104 ALA 105 LYS 106 GLU 107 GLY 108 VAL 109 GLU 110 ASP 111 GLU 112 GLU 113 ASP 114 GLY 115 LEU 116 PRO 117 GLU 118 THR 119 GLY 120 GLY 121 LEU 122 PRO 123 ALA 124 HIS 125 PRO 126 TYR 127 ASP 128 ARG 129 LEU 130 LYS 131 THR 132 THR 133 SER 134 THR 135 ASP 136 PRO 137 VAL 138 SER 139 ASP 140 ILE 141 ASP 142 VAL 143 THR 144 ARG 145 ARG 146 GLU 147 ALA 148 TYR 149 LEU 150 SER 151 SER 152 GLU 153 GLU 154 PHE 155 LYS 156 GLU 157 LYS 158 PHE 159 GLY 160 MET 161 THR 162 LYS 163 GLU 164 ALA 165 PHE 166 TYR 167 LYS 168 LEU 169 PRO 170 LYS 171 TRP 172 LYS 173 GLN 174 ASN 175 LYS 176 PHE 177 LYS 178 MET 179 ALA 180 VAL 181 GLN 182 LEU 183 PHE 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 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 plasmid pET-24a(+) 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.10 mM 0.05 0.15 '[U-99% 13C; U-99% 15N]' NaCl 50 mM . . 'natural abundance' NaN3 0.2 '% w/v' . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name I-PINE _Version . loop_ _Task 'Automated NMR resonance assignment' stop_ _Details ; NMR resonance assignment online server: http://i-pine.nmrfam.wisc.edu/ ; save_ save_software_2 _Saveframe_category software _Name NMRViewJ _Version 9.0.0-b77 loop_ _Task '2D/3D NMR spectra visualization and resonance analysis' stop_ _Details '2D/3D NMR spectra visualization and resonance analysis' save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.9 loop_ _Task 'NMR data processing and Bruker-to-NMRViewJ conversion' stop_ _Details 'NMR data processing and Bruker-to-NMRViewJ conversion' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength '11.7 Tesla, 500 MHz 1H frequency' _Details 'room-temperature Smartprobe.' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength '14.1 Tesla, 600 MHz 1H frequency' _Details 'helium-cooled TCI cryoprobe' 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_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 0.05 . M pH 6.8 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.8 . pH pressure 1 . atm temperature 318 . 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 H2O C 13 HO ppm 4.76 internal indirect . . . 0.25 H2O H 1 HO ppm 4.76 na direct . . . 1 H2O N 15 HO ppm 4.76 internal indirect . . . 0.1 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' 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 FH8-IDR-HP63 _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 2 2 SER C C 174.55 0.01 1 2 2 2 SER CA C 57.40 0.01 1 3 2 2 SER CB C 65.30 0.01 1 4 3 3 VAL H H 8.739 0.001 1 5 3 3 VAL C C 177.34 0.01 1 6 3 3 VAL CA C 66.50 0.01 1 7 3 3 VAL CB C 31.80 0.01 1 8 3 3 VAL N N 121.10 0.01 1 9 4 4 GLN H H 8.212 0.001 1 10 4 4 GLN C C 179.05 0.01 1 11 4 4 GLN CA C 59.50 0.01 1 12 4 4 GLN CB C 28.00 0.01 1 13 4 4 GLN N N 116.80 0.01 1 14 5 5 GLU H H 7.763 0.001 1 15 5 5 GLU C C 178.83 0.01 1 16 5 5 GLU CA C 59.10 0.01 1 17 5 5 GLU CB C 30.00 0.01 1 18 5 5 GLU N N 120.25 0.01 1 19 6 6 VAL H H 8.265 0.001 1 20 6 6 VAL C C 177.81 0.01 1 21 6 6 VAL CA C 67.20 0.01 1 22 6 6 VAL CB C 31.20 0.01 1 23 6 6 VAL N N 118.97 0.01 1 24 7 7 GLU H H 8.708 0.001 1 25 7 7 GLU C C 179.10 0.01 1 26 7 7 GLU CA C 60.30 0.01 1 27 7 7 GLU CB C 29.60 0.01 1 28 7 7 GLU N N 118.28 0.01 1 29 8 8 LYS H H 7.670 0.001 1 30 8 8 LYS C C 179.33 0.01 1 31 8 8 LYS CA C 59.40 0.01 1 32 8 8 LYS CB C 32.20 0.01 1 33 8 8 LYS N N 117.84 0.01 1 34 9 9 LEU H H 7.710 0.001 1 35 9 9 LEU C C 178.54 0.01 1 36 9 9 LEU CA C 57.10 0.01 1 37 9 9 LEU CB C 43.00 0.01 1 38 9 9 LEU N N 118.90 0.01 1 39 10 10 LEU H H 7.819 0.001 1 40 10 10 LEU C C 178.39 0.01 1 41 10 10 LEU CA C 55.20 0.01 1 42 10 10 LEU CB C 42.50 0.01 1 43 10 10 LEU N N 114.67 0.01 1 44 11 11 HIS H H 7.983 0.001 1 45 11 11 HIS C C 177.13 0.01 1 46 11 11 HIS CA C 59.40 0.01 1 47 11 11 HIS CB C 28.90 0.01 1 48 11 11 HIS N N 118.63 0.01 1 49 12 12 VAL H H 7.248 0.001 1 50 12 12 VAL C C 176.04 0.01 1 51 12 12 VAL CA C 63.40 0.01 1 52 12 12 VAL CB C 31.20 0.01 1 53 12 12 VAL N N 114.48 0.01 1 54 13 13 LEU H H 7.514 0.001 1 55 13 13 LEU C C 177.26 0.01 1 56 13 13 LEU CA C 55.10 0.01 1 57 13 13 LEU CB C 42.10 0.01 1 58 13 13 LEU N N 117.45 0.01 1 59 14 14 ASP H H 7.517 0.001 1 60 14 14 ASP C C 177.07 0.01 1 61 14 14 ASP CA C 52.10 0.01 1 62 14 14 ASP CB C 39.10 0.01 1 63 14 14 ASP N N 120.54 0.01 1 64 15 15 ARG H H 7.979 0.001 1 65 15 15 ARG C C 177.61 0.01 1 66 15 15 ARG CA C 58.30 0.01 1 67 15 15 ARG CB C 30.40 0.01 1 68 15 15 ARG N N 121.66 0.01 1 69 16 16 ASN H H 8.953 0.001 1 70 16 16 ASN C C 176.11 0.01 1 71 16 16 ASN CA C 52.60 0.01 1 72 16 16 ASN CB C 39.00 0.01 1 73 16 16 ASN N N 114.66 0.01 1 74 17 17 GLY H H 7.706 0.001 1 75 17 17 GLY C C 173.91 0.01 1 76 17 17 GLY CA C 46.70 0.01 1 77 17 17 GLY N N 109.58 0.01 1 78 18 18 ASP H H 8.124 0.001 1 79 18 18 ASP C C 177.45 0.01 1 80 18 18 ASP CA C 52.40 0.01 1 81 18 18 ASP CB C 41.10 0.01 1 82 18 18 ASP N N 118.15 0.01 1 83 19 19 GLY H H 9.945 0.001 1 84 19 19 GLY C C 173.52 0.01 1 85 19 19 GLY CA C 46.10 0.01 1 86 19 19 GLY N N 112.16 0.01 1 87 20 20 LYS H H 7.935 0.001 1 88 20 20 LYS C C 175.52 0.01 1 89 20 20 LYS CA C 53.60 0.01 1 90 20 20 LYS CB C 34.50 0.01 1 91 20 20 LYS N N 119.54 0.01 1 92 21 21 VAL H H 8.851 0.001 1 93 21 21 VAL C C 174.10 0.01 1 94 21 21 VAL CA C 58.30 0.01 1 95 21 21 VAL CB C 35.20 0.01 1 96 21 21 VAL N N 116.14 0.01 1 97 22 22 SER H H 8.928 0.001 1 98 22 22 SER C C 175.69 0.01 1 99 22 22 SER CA C 57.70 0.01 1 100 22 22 SER CB C 64.20 0.01 1 101 22 22 SER N N 120.64 0.01 1 102 23 23 ALA H H 9.097 0.001 1 103 23 23 ALA C C 179.40 0.01 1 104 23 23 ALA CA C 55.80 0.01 1 105 23 23 ALA CB C 18.30 0.01 1 106 23 23 ALA N N 128.27 0.01 1 107 24 24 GLU H H 8.699 0.001 1 108 24 24 GLU C C 179.75 0.01 1 109 24 24 GLU CA C 59.90 0.01 1 110 24 24 GLU CB C 29.30 0.01 1 111 24 24 GLU N N 116.47 0.01 1 112 25 25 GLU H H 7.733 0.001 1 113 25 25 GLU C C 179.68 0.01 1 114 25 25 GLU CA C 59.20 0.01 1 115 25 25 GLU CB C 29.80 0.01 1 116 25 25 GLU N N 120.25 0.01 1 117 26 26 LEU H H 8.294 0.001 1 118 26 26 LEU C C 177.81 0.01 1 119 26 26 LEU CA C 57.20 0.01 1 120 26 26 LEU CB C 41.70 0.01 1 121 26 26 LEU N N 121.99 0.01 1 122 27 27 LYS H H 8.675 0.001 1 123 27 27 LYS C C 177.77 0.01 1 124 27 27 LYS CA C 59.80 0.01 1 125 27 27 LYS CB C 32.50 0.01 1 126 27 27 LYS N N 120.73 0.01 1 127 28 28 ALA H H 7.547 0.001 1 128 28 28 ALA C C 180.37 0.01 1 129 28 28 ALA CA C 55.20 0.01 1 130 28 28 ALA CB C 17.80 0.01 1 131 28 28 ALA N N 119.73 0.01 1 132 29 29 PHE H H 7.764 0.001 1 133 29 29 PHE C C 176.96 0.01 1 134 29 29 PHE CA C 60.70 0.01 1 135 29 29 PHE CB C 39.50 0.01 1 136 29 29 PHE N N 119.57 0.01 1 137 30 30 ALA H H 8.171 0.001 1 138 30 30 ALA C C 178.23 0.01 1 139 30 30 ALA CA C 53.30 0.01 1 140 30 30 ALA CB C 18.60 0.01 1 141 30 30 ALA N N 119.48 0.01 1 142 31 31 ASP H H 8.232 0.001 1 143 31 31 ASP C C 176.39 0.01 1 144 31 31 ASP CA C 54.80 0.01 1 145 31 31 ASP CB C 40.90 0.01 1 146 31 31 ASP N N 117.43 0.01 1 147 32 32 ASP H H 7.057 0.001 1 148 32 32 ASP C C 178.33 0.01 1 149 32 32 ASP CA C 54.50 0.01 1 150 32 32 ASP CB C 42.40 0.01 1 151 32 32 ASP N N 121.30 0.01 1 152 34 34 LYS H H 8.537 0.001 1 153 34 34 LYS C C 175.94 0.01 1 154 34 34 LYS CA C 54.80 0.01 1 155 34 34 LYS CB C 31.10 0.01 1 156 34 34 LYS N N 120.67 0.01 1 157 35 35 CYS H H 7.592 0.001 1 158 35 35 CYS CA C 57.40 0.01 1 159 35 35 CYS CB C 27.30 0.01 1 160 35 35 CYS N N 122.65 0.01 1 161 36 36 PRO CA C 63.50 0.01 1 162 36 36 PRO CB C 31.90 0.01 1 163 37 37 LEU H H 7.384 0.001 1 164 37 37 LEU C C 174.93 0.01 1 165 37 37 LEU CA C 52.70 0.01 1 166 37 37 LEU CB C 46.30 0.01 1 167 37 37 LEU N N 121.47 0.01 1 168 38 38 ASP H H 8.363 0.001 1 169 38 38 ASP C C 176.39 0.01 1 170 38 38 ASP CA C 54.50 0.01 1 171 38 38 ASP CB C 40.40 0.01 1 172 38 38 ASP N N 117.82 0.01 1 173 39 39 SER H H 8.433 0.001 1 174 39 39 SER C C 176.30 0.01 1 175 39 39 SER CA C 62.20 0.01 1 176 39 39 SER CB C 63.60 0.01 1 177 39 39 SER N N 124.74 0.01 1 178 40 40 ASN H H 8.340 0.001 1 179 40 40 ASN C C 178.80 0.01 1 180 40 40 ASN CA C 56.50 0.01 1 181 40 40 ASN CB C 37.70 0.01 1 182 40 40 ASN N N 119.95 0.01 1 183 41 41 LYS H H 8.006 0.001 1 184 41 41 LYS CA C 59.50 0.01 1 185 41 41 LYS CB C 33.10 0.01 1 186 41 41 LYS N N 121.95 0.01 1 187 42 42 ILE H H 7.960 0.001 1 188 42 42 ILE C C 177.48 0.01 1 189 42 42 ILE CA C 66.50 0.01 1 190 42 42 ILE CB C 37.50 0.01 1 191 42 42 ILE N N 119.20 0.01 1 192 43 43 LYS H H 8.496 0.001 1 193 43 43 LYS C C 179.39 0.01 1 194 43 43 LYS CA C 60.90 0.01 1 195 43 43 LYS CB C 31.80 0.01 1 196 43 43 LYS N N 118.82 0.01 1 197 44 44 ALA H H 8.020 0.001 1 198 44 44 ALA C C 179.28 0.01 1 199 44 44 ALA CA C 55.20 0.01 1 200 44 44 ALA CB C 18.00 0.01 1 201 44 44 ALA N N 122.62 0.01 1 202 45 45 PHE H H 7.923 0.001 1 203 45 45 PHE C C 177.78 0.01 1 204 45 45 PHE CA C 61.10 0.01 1 205 45 45 PHE CB C 39.10 0.01 1 206 45 45 PHE N N 120.88 0.01 1 207 46 46 ILE H H 8.272 0.001 1 208 46 46 ILE C C 177.60 0.01 1 209 46 46 ILE CA C 65.80 0.01 1 210 46 46 ILE CB C 38.70 0.01 1 211 46 46 ILE N N 119.32 0.01 1 212 47 47 LYS H H 7.631 0.001 1 213 47 47 LYS C C 178.70 0.01 1 214 47 47 LYS CA C 58.90 0.01 1 215 47 47 LYS CB C 32.50 0.01 1 216 47 47 LYS N N 117.87 0.01 1 217 48 48 GLU H H 7.831 0.001 1 218 48 48 GLU C C 177.25 0.01 1 219 48 48 GLU CA C 57.60 0.01 1 220 48 48 GLU CB C 30.10 0.01 1 221 48 48 GLU N N 116.42 0.01 1 222 49 49 HIS H H 7.647 0.001 1 223 49 49 HIS C C 175.03 0.01 1 224 49 49 HIS CA C 56.70 0.01 1 225 49 49 HIS CB C 29.60 0.01 1 226 49 49 HIS N N 115.92 0.01 1 227 50 50 ASP H H 8.048 0.001 1 228 50 50 ASP C C 176.74 0.01 1 229 50 50 ASP CA C 54.90 0.01 1 230 50 50 ASP CB C 40.30 0.01 1 231 50 50 ASP N N 121.59 0.01 1 232 51 51 LYS H H 8.031 0.001 1 233 51 51 LYS C C 176.86 0.01 1 234 51 51 LYS CA C 56.30 0.01 1 235 51 51 LYS CB C 32.60 0.01 1 236 51 51 LYS N N 120.50 0.01 1 237 52 52 ASN H H 8.375 0.001 1 238 52 52 ASN CA C 53.00 0.01 1 239 52 52 ASN CB C 39.00 0.01 1 240 52 52 ASN N N 118.54 0.01 1 241 54 54 ASP H H 8.184 0.001 1 242 54 54 ASP C C 176.96 0.01 1 243 54 54 ASP CA C 53.90 0.01 1 244 54 54 ASP CB C 41.00 0.01 1 245 54 54 ASP N N 117.52 0.01 1 246 55 55 GLY H H 8.356 0.001 1 247 55 55 GLY CA C 46.10 0.01 1 248 55 55 GLY N N 108.45 0.01 1 249 57 57 LEU H H 9.105 0.001 1 250 57 57 LEU C C 175.40 0.01 1 251 57 57 LEU CA C 53.60 0.01 1 252 57 57 LEU CB C 43.70 0.01 1 253 57 57 LEU N N 122.18 0.01 1 254 58 58 ASP H H 8.909 0.001 1 255 58 58 ASP C C 176.18 0.01 1 256 58 58 ASP CA C 54.30 0.01 1 257 58 58 ASP CB C 42.60 0.01 1 258 58 58 ASP N N 121.56 0.01 1 259 59 59 LEU H H 8.644 0.001 1 260 59 59 LEU C C 178.07 0.01 1 261 59 59 LEU CA C 57.70 0.01 1 262 59 59 LEU CB C 42.40 0.01 1 263 59 59 LEU N N 126.34 0.01 1 264 60 60 LYS H H 8.537 0.001 1 265 60 60 LYS C C 179.91 0.01 1 266 60 60 LYS CA C 59.70 0.01 1 267 60 60 LYS CB C 31.20 0.01 1 268 60 60 LYS N N 118.38 0.01 1 269 61 61 GLU H H 7.921 0.001 1 270 61 61 GLU C C 178.66 0.01 1 271 61 61 GLU CA C 58.80 0.01 1 272 61 61 GLU CB C 29.60 0.01 1 273 61 61 GLU N N 120.10 0.01 1 274 62 62 LEU H H 7.083 0.001 1 275 62 62 LEU CA C 57.00 0.01 1 276 62 62 LEU CB C 40.30 0.01 1 277 62 62 LEU N N 120.30 0.01 1 278 64 64 SER H H 7.605 0.001 1 279 64 64 SER C C 176.38 0.01 1 280 64 64 SER CA C 61.60 0.01 1 281 64 64 SER CB C 62.80 0.01 1 282 64 64 SER N N 114.74 0.01 1 283 65 65 ILE H H 7.580 0.001 1 284 65 65 ILE C C 178.51 0.01 1 285 65 65 ILE CA C 63.60 0.01 1 286 65 65 ILE CB C 38.40 0.01 1 287 65 65 ILE N N 120.26 0.01 1 288 66 66 LEU H H 8.061 0.001 1 289 66 66 LEU C C 177.94 0.01 1 290 66 66 LEU CA C 56.00 0.01 1 291 66 66 LEU CB C 42.50 0.01 1 292 66 66 LEU N N 117.59 0.01 1 293 67 67 SER H H 7.779 0.001 1 294 67 67 SER C C 174.41 0.01 1 295 67 67 SER CA C 58.70 0.01 1 296 67 67 SER CB C 64.60 0.01 1 297 67 67 SER N N 112.58 0.01 1 298 68 68 SER H H 7.893 0.001 1 299 68 68 SER C C 173.72 0.01 1 300 68 68 SER CA C 58.20 0.01 1 301 68 68 SER CB C 64.10 0.01 1 302 68 68 SER N N 116.84 0.01 1 303 72 72 GLU H H 8.521 0.001 1 304 72 72 GLU C C 177.04 0.01 1 305 72 72 GLU CA C 56.90 0.01 1 306 72 72 GLU CB C 29.90 0.01 1 307 72 72 GLU N N 122.70 0.01 1 308 73 73 ASN H H 8.182 0.001 1 309 73 73 ASN C C 174.94 0.01 1 310 73 73 ASN CA C 53.20 0.01 1 311 73 73 ASN CB C 38.70 0.01 1 312 73 73 ASN N N 114.13 0.01 1 313 74 74 LEU H H 8.120 0.001 1 314 74 74 LEU C C 176.90 0.01 1 315 74 74 LEU CA C 55.40 0.01 1 316 74 74 LEU CB C 42.20 0.01 1 317 74 74 LEU N N 122.37 0.01 1 318 75 75 TYR H H 8.056 0.001 1 319 75 75 TYR C C 175.40 0.01 1 320 75 75 TYR CA C 57.60 0.01 1 321 75 75 TYR CB C 38.70 0.01 1 322 75 75 TYR N N 119.92 0.01 1 323 76 76 PHE H H 8.096 0.001 1 324 76 76 PHE C C 175.31 0.01 1 325 76 76 PHE CA C 57.60 0.01 1 326 76 76 PHE CB C 39.50 0.01 1 327 76 76 PHE N N 121.93 0.01 1 328 77 77 GLN H H 8.299 0.001 1 329 77 77 GLN C C 175.93 0.01 1 330 77 77 GLN CA C 55.80 0.01 1 331 77 77 GLN CB C 29.40 0.01 1 332 77 77 GLN N N 122.82 0.01 1 333 78 78 GLY H H 7.923 0.001 1 334 78 78 GLY C C 173.89 0.01 1 335 78 78 GLY CA C 45.20 0.01 1 336 78 78 GLY N N 109.70 0.01 1 337 79 79 GLU H H 8.311 0.001 1 338 79 79 GLU C C 176.45 0.01 1 339 79 79 GLU CA C 56.30 0.01 1 340 79 79 GLU CB C 30.40 0.01 1 341 79 79 GLU N N 120.64 0.01 1 342 80 80 GLU H H 8.562 0.001 1 343 80 80 GLU C C 176.28 0.01 1 344 80 80 GLU CA C 56.50 0.01 1 345 80 80 GLU CB C 30.20 0.01 1 346 80 80 GLU N N 122.61 0.01 1 347 81 81 LYS H H 8.377 0.001 1 348 81 81 LYS C C 176.31 0.01 1 349 81 81 LYS CA C 56.00 0.01 1 350 81 81 LYS CB C 32.90 0.01 1 351 81 81 LYS N N 123.42 0.01 1 352 82 82 LYS H H 8.427 0.001 1 353 82 82 LYS C C 176.61 0.01 1 354 82 82 LYS CA C 56.00 0.01 1 355 82 82 LYS CB C 33.10 0.01 1 356 82 82 LYS N N 123.69 0.01 1 357 83 83 GLU H H 8.529 0.001 1 358 83 83 GLU C C 176.28 0.01 1 359 83 83 GLU CA C 56.50 0.01 1 360 83 83 GLU CB C 30.30 0.01 1 361 83 83 GLU N N 122.15 0.01 1 362 84 84 ASN H H 8.492 0.001 1 363 84 84 ASN C C 175.00 0.01 1 364 84 84 ASN CA C 53.30 0.01 1 365 84 84 ASN CB C 39.00 0.01 1 366 84 84 ASN N N 119.40 0.01 1 367 85 85 ASP H H 8.363 0.001 1 368 85 85 ASP C C 176.26 0.01 1 369 85 85 ASP CA C 54.50 0.01 1 370 85 85 ASP CB C 41.00 0.01 1 371 85 85 ASP N N 121.01 0.01 1 372 86 86 LYS H H 8.192 0.001 1 373 86 86 LYS C C 176.63 0.01 1 374 86 86 LYS CA C 56.20 0.01 1 375 86 86 LYS CB C 33.00 0.01 1 376 86 86 LYS N N 120.98 0.01 1 377 87 87 GLU H H 8.426 0.001 1 378 87 87 GLU C C 177.18 0.01 1 379 87 87 GLU CA C 63.00 0.01 1 380 87 87 GLU CB C 31.80 0.01 1 381 87 87 GLU N N 122.20 0.01 1 382 88 88 GLU H H 8.510 0.001 1 383 88 88 GLU C C 177.24 0.01 1 384 88 88 GLU CA C 57.04 0.01 1 385 88 88 GLU CB C 30.22 0.01 1 386 88 88 GLU N N 122.70 0.01 1 387 89 89 GLY H H 8.518 0.001 1 388 89 89 GLY C C 174.31 0.01 1 389 89 89 GLY CA C 45.40 0.01 1 390 89 89 GLY N N 110.15 0.01 1 391 94 94 ARG H H 8.246 0.001 1 392 94 94 ARG C C 176.31 0.01 1 393 94 94 ARG CA C 56.20 0.01 1 394 94 94 ARG CB C 30.70 0.01 1 395 94 94 ARG N N 123.00 0.01 1 396 95 95 ILE H H 8.178 0.001 1 397 95 95 ILE C C 176.51 0.01 1 398 95 95 ILE CA C 61.30 0.01 1 399 95 95 ILE CB C 38.50 0.01 1 400 95 95 ILE N N 122.33 0.01 1 401 96 96 GLU H H 8.542 0.001 1 402 96 96 GLU C C 176.50 0.01 1 403 96 96 GLU CA C 56.90 0.01 1 404 96 96 GLU CB C 30.10 0.01 1 405 96 96 GLU N N 125.09 0.01 1 406 97 97 SER H H 8.283 0.001 1 407 97 97 SER C C 174.42 0.01 1 408 97 97 SER CA C 58.40 0.01 1 409 97 97 SER CB C 63.60 0.01 1 410 97 97 SER N N 116.64 0.01 1 411 98 98 LEU H H 8.252 0.001 1 412 98 98 LEU C C 177.50 0.01 1 413 98 98 LEU CA C 55.40 0.01 1 414 98 98 LEU CB C 42.40 0.01 1 415 98 98 LEU N N 124.16 0.01 1 416 99 99 THR H H 8.167 0.001 1 417 99 99 THR C C 174.33 0.01 1 418 99 99 THR CA C 62.00 0.01 1 419 99 99 THR CB C 69.77 0.01 1 420 99 99 THR N N 115.73 0.01 1 421 100 100 ILE H H 8.175 0.001 1 422 100 100 ILE C C 175.99 0.01 1 423 100 100 ILE CA C 61.10 0.01 1 424 100 100 ILE CB C 38.70 0.01 1 425 100 100 ILE N N 123.92 0.01 1 426 101 101 GLN H H 8.472 0.001 1 427 101 101 GLN C C 175.83 0.01 1 428 101 101 GLN CA C 55.70 0.01 1 429 101 101 GLN CB C 29.50 0.01 1 430 101 101 GLN N N 125.07 0.01 1 431 102 102 GLU H H 8.525 0.001 1 432 102 102 GLU C C 176.17 0.01 1 433 102 102 GLU CA C 56.70 0.01 1 434 102 102 GLU CB C 30.30 0.01 1 435 102 102 GLU N N 123.20 0.01 1 436 104 104 ALA H H 8.223 0.001 1 437 104 104 ALA C C 177.63 0.01 1 438 104 104 ALA CA C 52.40 0.01 1 439 104 104 ALA CB C 19.10 0.01 1 440 104 104 ALA N N 124.61 0.01 1 441 105 105 LYS H H 8.304 0.001 1 442 105 105 LYS C C 176.58 0.01 1 443 105 105 LYS CA C 56.10 0.01 1 444 105 105 LYS CB C 33.00 0.01 1 445 105 105 LYS N N 120.80 0.01 1 446 106 106 GLU H H 8.431 0.001 1 447 106 106 GLU C C 176.95 0.01 1 448 106 106 GLU CA C 56.60 0.01 1 449 106 106 GLU CB C 30.30 0.01 1 450 106 106 GLU N N 122.21 0.01 1 451 107 107 GLY H H 8.508 0.001 1 452 107 107 GLY C C 174.03 0.01 1 453 107 107 GLY CA C 45.30 0.01 1 454 107 107 GLY N N 110.60 0.01 1 455 108 108 VAL H H 7.968 0.001 1 456 108 108 VAL C C 176.12 0.01 1 457 108 108 VAL CA C 62.03 0.01 1 458 108 108 VAL CB C 32.85 0.01 1 459 108 108 VAL N N 118.99 0.01 1 460 109 109 GLU H H 8.589 0.001 1 461 109 109 GLU C C 176.13 0.01 1 462 109 109 GLU CA C 56.52 0.01 1 463 109 109 GLU CB C 30.30 0.01 1 464 109 109 GLU N N 124.60 0.01 1 465 113 113 ASP H H 8.394 0.001 1 466 113 113 ASP C C 176.69 0.01 1 467 113 113 ASP CA C 54.40 0.01 1 468 113 113 ASP CB C 41.20 0.01 1 469 113 113 ASP N N 121.86 0.01 1 470 114 114 GLY H H 8.284 0.001 1 471 114 114 GLY C C 173.86 0.01 1 472 114 114 GLY CA C 45.20 0.01 1 473 114 114 GLY N N 109.04 0.01 1 474 115 115 LEU H H 8.131 0.001 1 475 115 115 LEU C C 175.48 0.01 1 476 115 115 LEU CA C 53.10 0.01 1 477 115 115 LEU CB C 41.50 0.01 1 478 115 115 LEU N N 122.84 0.01 1 stop_ save_