data_27757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of SQT-1N ; _BMRB_accession_number 27757 _BMRB_flat_file_name bmr27757.str _Entry_type original _Submission_date 2019-01-17 _Accession_date 2019-01-17 _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 Zalar Matja . . 2 Indrakumar Sowmya . . 3 Levy Colin C. . 4 Tunnicliffe Richard B. . 5 Peters 'G nther' H.J. . 6 Golovanov Alexander P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 "13C chemical shifts" 290 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-27 original BMRB . stop_ _Original_release_date 2019-01-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Studies of the oligomerisation mechanism of a cystatin-based engineered protein scaffold. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31227800 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zalar Matja . . 2 Indrakumar Sowmya . . 3 Levy Colin W. . 4 Tunnicliffe Richard B. . 5 Peters Gunther H.J. . 6 Golovanov Alexander P. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9067 _Page_last 9067 _Year 2019 _Details . loop_ _Keyword SQT 'domain swap' oligomerisation 'protein engineering' 'scaffold protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SQT-1N monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SQT-1N monomer' $SQT-1N stop_ _System_molecular_weight 15300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'SQT-1N monomer' stop_ loop_ _Biological_function 'Used as an engineered peptide aptamer' stop_ _Database_query_date . _Details 'SQT-1N monomer' save_ ######################## # Monomeric polymers # ######################## save_SQT-1N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SQT-1N _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSM IPRGLSEAKPATPEIQEIVD KVKPQLEEKTNETYGKLEAV QYKTQVLDTYRYILASTNYY IKVRAGDNKYMHLKVFNGPE QKLISEEDLADRVLTGYQVD KNKDDELTGF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 SER 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 SER 12 12 SER 13 13 GLY 14 14 LEU 15 15 VAL 16 16 PRO 17 17 ARG 18 18 GLY 19 19 SER 20 20 MET 21 21 ILE 22 22 PRO 23 23 ARG 24 24 GLY 25 25 LEU 26 26 SER 27 27 GLU 28 28 ALA 29 29 LYS 30 30 PRO 31 31 ALA 32 32 THR 33 33 PRO 34 34 GLU 35 35 ILE 36 36 GLN 37 37 GLU 38 38 ILE 39 39 VAL 40 40 ASP 41 41 LYS 42 42 VAL 43 43 LYS 44 44 PRO 45 45 GLN 46 46 LEU 47 47 GLU 48 48 GLU 49 49 LYS 50 50 THR 51 51 ASN 52 52 GLU 53 53 THR 54 54 TYR 55 55 GLY 56 56 LYS 57 57 LEU 58 58 GLU 59 59 ALA 60 60 VAL 61 61 GLN 62 62 TYR 63 63 LYS 64 64 THR 65 65 GLN 66 66 VAL 67 67 LEU 68 68 ASP 69 69 THR 70 70 TYR 71 71 ARG 72 72 TYR 73 73 ILE 74 74 LEU 75 75 ALA 76 76 SER 77 77 THR 78 78 ASN 79 79 TYR 80 80 TYR 81 81 ILE 82 82 LYS 83 83 VAL 84 84 ARG 85 85 ALA 86 86 GLY 87 87 ASP 88 88 ASN 89 89 LYS 90 90 TYR 91 91 MET 92 92 HIS 93 93 LEU 94 94 LYS 95 95 VAL 96 96 PHE 97 97 ASN 98 98 GLY 99 99 PRO 100 100 GLU 101 101 GLN 102 102 LYS 103 103 LEU 104 104 ILE 105 105 SER 106 106 GLU 107 107 GLU 108 108 ASP 109 109 LEU 110 110 ALA 111 111 ASP 112 112 ARG 113 113 VAL 114 114 LEU 115 115 THR 116 116 GLY 117 117 TYR 118 118 GLN 119 119 VAL 120 120 ASP 121 121 LYS 122 122 ASN 123 123 LYS 124 124 ASP 125 125 ASP 126 126 GLU 127 127 LEU 128 128 THR 129 129 GLY 130 130 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SQT-1N Human 9606 Eukaryota Metazoa Homo sapiens $SQT-1N 'bovine papillomavirus-1' 337052 Viruses . bovine papillomavirus-1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $SQT-1N 'recombinant technology' . Escherichia coli BL21(DE3) 'CodonPlus RP' pHis 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 $SQT-1N 4.5 mM 4 5 '[U-100% 13C; U-100% 15N]' L-Arginine 50 mM . . 'natural abundance' L-Glutamate 50 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRFAM-SPARKY _Saveframe_category software _Name NMRFAM-SPARKY _Version 1.414 loop_ _Vendor _Address _Electronic_address Goddard . . NMRFAM . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _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' 170 . mM pH 7.2 . 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 H 1 protons ppm 4.7 internal direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '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 $chemical_shift_reference_1 _Mol_system_component_name 'SQT-1N monomer' _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 23 23 ARG C C 178.943 0.00 1 2 23 23 ARG CA C 49.752 0.05 1 3 24 24 GLY H H 8.199 0.01 1 4 24 24 GLY C C 179.747 0.00 1 5 24 24 GLY CA C 44.581 0.03 1 6 24 24 GLY N N 114.400 0.00 1 7 25 25 LEU H H 7.919 0.00 1 8 25 25 LEU C C 178.984 0.00 1 9 25 25 LEU CA C 54.457 0.05 1 10 25 25 LEU CB C 42.886 0.00 1 11 25 25 LEU N N 121.394 0.00 1 12 26 26 SER H H 8.770 0.00 1 13 26 26 SER C C 175.001 0.00 1 14 26 26 SER CA C 58.041 0.02 1 15 26 26 SER CB C 65.307 0.02 1 16 26 26 SER N N 118.498 0.00 1 17 27 27 GLU H H 8.620 0.01 1 18 27 27 GLU C C 178.201 0.00 1 19 27 27 GLU CA C 55.359 0.06 1 20 27 27 GLU CB C 28.658 0.29 1 21 27 27 GLU N N 117.386 0.01 1 22 28 28 ALA H H 8.822 0.01 1 23 28 28 ALA C C 178.465 0.12 1 24 28 28 ALA CA C 51.432 0.06 1 25 28 28 ALA CB C 17.987 0.00 1 26 28 28 ALA N N 125.125 0.01 1 27 29 29 LYS H H 8.434 0.00 1 28 29 29 LYS C C 174.688 0.00 1 29 29 29 LYS CA C 52.429 0.05 1 30 29 29 LYS CB C 34.221 0.00 1 31 29 29 LYS N N 122.125 0.02 1 32 30 30 PRO C C 177.980 0.00 1 33 30 30 PRO CA C 61.691 0.01 1 34 30 30 PRO CB C 31.293 0.00 1 35 31 31 ALA H H 7.251 0.01 1 36 31 31 ALA C C 176.546 0.00 1 37 31 31 ALA CA C 52.942 0.03 1 38 31 31 ALA CB C 18.627 0.00 1 39 31 31 ALA N N 120.515 0.03 1 40 32 32 THR H H 6.148 0.01 1 41 32 32 THR C C 175.319 0.02 1 42 32 32 THR CA C 58.127 0.00 1 43 32 32 THR CB C 68.389 0.00 1 44 32 32 THR N N 110.008 0.09 1 45 33 33 PRO C C 179.890 0.00 1 46 33 33 PRO CA C 65.238 0.05 1 47 34 34 GLU H H 8.470 0.00 1 48 34 34 GLU C C 179.781 0.00 1 49 34 34 GLU CA C 59.021 0.08 1 50 34 34 GLU CB C 27.983 0.00 1 51 34 34 GLU N N 117.493 0.01 1 52 35 35 ILE H H 7.244 0.01 1 53 35 35 ILE C C 179.325 0.01 1 54 35 35 ILE CA C 59.960 0.02 1 55 35 35 ILE CB C 34.520 0.00 1 56 35 35 ILE N N 119.600 0.00 1 57 36 36 GLN H H 7.947 0.01 1 58 36 36 GLN C C 178.049 0.02 1 59 36 36 GLN CA C 57.866 0.05 1 60 36 36 GLN N N 120.813 0.02 1 61 37 37 GLU H H 7.926 0.01 1 62 37 37 GLU C C 180.029 0.01 1 63 37 37 GLU CA C 58.959 0.09 1 64 37 37 GLU CB C 28.310 0.00 1 65 37 37 GLU N N 118.284 0.01 1 66 38 38 ILE H H 7.031 0.01 1 67 38 38 ILE C C 178.653 0.02 1 68 38 38 ILE CA C 65.530 0.04 1 69 38 38 ILE CB C 36.899 0.07 1 70 38 38 ILE N N 118.817 0.01 1 71 39 39 VAL H H 7.420 0.00 1 72 39 39 VAL C C 178.046 0.01 1 73 39 39 VAL CA C 66.508 0.03 1 74 39 39 VAL CB C 29.947 0.21 1 75 39 39 VAL N N 118.968 0.02 1 76 40 40 ASP H H 8.617 0.01 1 77 40 40 ASP C C 180.714 0.02 1 78 40 40 ASP CA C 56.771 0.06 1 79 40 40 ASP CB C 39.267 0.05 1 80 40 40 ASP N N 119.094 0.01 1 81 41 41 LYS H H 7.861 0.01 1 82 41 41 LYS C C 180.305 0.01 1 83 41 41 LYS CA C 57.646 0.03 1 84 41 41 LYS CB C 31.626 0.02 1 85 41 41 LYS N N 118.209 0.01 1 86 42 42 VAL H H 7.886 0.01 1 87 42 42 VAL C C 177.929 0.01 1 88 42 42 VAL CA C 60.970 0.06 1 89 42 42 VAL CB C 31.415 0.00 1 90 42 42 VAL N N 110.237 0.02 1 91 43 43 LYS H H 7.885 0.01 1 92 43 43 LYS C C 174.942 0.00 1 93 43 43 LYS CA C 61.550 0.01 1 94 43 43 LYS CB C 29.427 0.00 1 95 43 43 LYS N N 126.105 0.01 1 96 44 44 PRO C C 181.473 0.00 1 97 44 44 PRO CA C 65.331 0.04 1 98 44 44 PRO CB C 29.974 0.00 1 99 45 45 GLN H H 7.321 0.01 1 100 45 45 GLN C C 179.847 0.03 1 101 45 45 GLN CA C 57.870 0.05 1 102 45 45 GLN CB C 28.446 0.00 1 103 45 45 GLN N N 116.081 0.01 1 104 46 46 LEU H H 7.724 0.01 1 105 46 46 LEU C C 180.142 0.02 1 106 46 46 LEU CA C 56.923 0.09 1 107 46 46 LEU CB C 41.486 0.03 1 108 46 46 LEU N N 121.089 0.02 1 109 47 47 GLU H H 8.368 0.01 1 110 47 47 GLU C C 180.865 0.03 1 111 47 47 GLU CA C 58.884 0.09 1 112 47 47 GLU CB C 28.922 0.12 1 113 47 47 GLU N N 118.895 0.01 1 114 48 48 GLU H H 7.616 0.01 1 115 48 48 GLU C C 179.811 0.04 1 116 48 48 GLU CA C 58.161 0.07 1 117 48 48 GLU CB C 28.814 0.01 1 118 48 48 GLU N N 118.405 0.00 1 119 49 49 LYS H H 7.497 0.01 1 120 49 49 LYS C C 176.025 0.00 1 121 49 49 LYS CA C 57.364 0.06 1 122 49 49 LYS CB C 32.233 0.03 1 123 49 49 LYS N N 116.626 0.02 1 124 50 50 THR H H 8.190 0.00 1 125 50 50 THR C C 177.071 0.00 1 126 50 50 THR CA C 61.239 0.07 1 127 50 50 THR CB C 70.166 0.05 1 128 50 50 THR N N 106.813 0.01 1 129 51 51 ASN H H 7.981 0.01 1 130 51 51 ASN C C 174.569 0.01 1 131 51 51 ASN CA C 53.977 0.05 1 132 51 51 ASN CB C 36.980 0.07 1 133 51 51 ASN N N 117.299 0.00 1 134 52 52 GLU H H 7.492 0.01 1 135 52 52 GLU C C 174.925 0.01 1 136 52 52 GLU CA C 53.985 0.01 1 137 52 52 GLU CB C 31.578 0.03 1 138 52 52 GLU N N 117.867 0.05 1 139 53 53 THR H H 7.559 0.01 1 140 53 53 THR C C 175.475 0.02 1 141 53 53 THR CA C 59.350 0.09 1 142 53 53 THR CB C 69.950 0.06 1 143 53 53 THR N N 111.294 0.01 1 144 54 54 TYR H H 8.877 0.01 1 145 54 54 TYR C C 177.547 0.00 1 146 54 54 TYR CA C 56.044 0.08 1 147 54 54 TYR CB C 40.104 0.00 1 148 54 54 TYR N N 123.787 0.01 1 149 55 55 GLY C C 175.081 0.00 1 150 55 55 GLY CA C 45.321 0.03 1 151 56 56 LYS H H 7.870 0.01 1 152 56 56 LYS C C 176.257 0.00 1 153 56 56 LYS CA C 55.376 0.04 1 154 56 56 LYS CB C 33.403 0.00 1 155 56 56 LYS N N 120.296 0.09 1 156 57 57 LEU H H 8.492 0.00 1 157 57 57 LEU C C 176.202 0.00 1 158 57 57 LEU CA C 52.653 0.10 1 159 57 57 LEU CB C 43.114 0.01 1 160 57 57 LEU N N 125.796 0.00 1 161 58 58 GLU H H 8.461 0.01 1 162 58 58 GLU C C 177.235 0.00 1 163 58 58 GLU CA C 54.047 0.07 1 164 58 58 GLU CB C 31.578 0.03 1 165 58 58 GLU N N 124.519 0.02 1 166 59 59 ALA H H 9.642 0.00 1 167 59 59 ALA C C 178.000 0.02 1 168 59 59 ALA CA C 51.889 0.04 1 169 59 59 ALA CB C 18.259 0.05 1 170 59 59 ALA N N 128.831 0.02 1 171 60 60 VAL H H 9.004 0.00 1 172 60 60 VAL C C 178.024 0.00 1 173 60 60 VAL CA C 63.007 0.05 1 174 60 60 VAL CB C 33.751 0.09 1 175 60 60 VAL N N 118.611 0.02 1 176 61 61 GLN H H 7.628 0.01 1 177 61 61 GLN C C 174.460 0.02 1 178 61 61 GLN CA C 54.060 0.11 1 179 61 61 GLN CB C 33.456 0.06 1 180 61 61 GLN N N 117.715 0.02 1 181 62 62 TYR H H 9.622 0.00 1 182 62 62 TYR C C 173.245 0.02 1 183 62 62 TYR CA C 55.788 0.03 1 184 62 62 TYR CB C 42.523 0.05 1 185 62 62 TYR N N 121.359 0.05 1 186 63 63 LYS H H 9.295 0.01 1 187 63 63 LYS C C 176.846 0.01 1 188 63 63 LYS CA C 54.706 0.08 1 189 63 63 LYS CB C 39.481 0.02 1 190 63 63 LYS N N 117.985 0.01 1 191 64 64 THR H H 8.706 0.01 1 192 64 64 THR C C 175.125 0.00 1 193 64 64 THR CA C 59.185 0.16 1 194 64 64 THR CB C 71.282 0.09 1 195 64 64 THR N N 110.418 0.02 1 196 65 65 GLN H H 8.697 0.01 1 197 65 65 GLN C C 175.307 0.00 1 198 65 65 GLN CA C 53.855 0.01 1 199 65 65 GLN N N 122.292 0.01 1 200 66 66 VAL H H 8.655 0.02 1 201 66 66 VAL C C 176.805 0.00 1 202 66 66 VAL CA C 62.370 0.06 1 203 66 66 VAL CB C 31.696 0.13 1 204 66 66 VAL N N 129.098 0.00 1 205 67 67 LEU H H 8.379 0.00 1 206 67 67 LEU CA C 53.814 0.07 1 207 67 67 LEU CB C 42.010 0.00 1 208 67 67 LEU N N 127.197 0.00 1 209 70 70 TYR C C 177.503 0.00 1 210 70 70 TYR CA C 54.536 0.07 1 211 70 70 TYR CB C 41.847 0.00 1 212 71 71 ARG H H 7.695 0.00 1 213 71 71 ARG C C 175.971 0.00 1 214 71 71 ARG CA C 58.338 0.01 1 215 71 71 ARG CB C 33.485 0.00 1 216 71 71 ARG N N 119.006 0.01 1 217 73 73 ILE C C 177.597 0.00 1 218 73 73 ILE CA C 55.805 0.09 1 219 74 74 LEU H H 8.142 0.00 1 220 74 74 LEU C C 177.339 0.00 1 221 74 74 LEU CA C 54.270 0.24 1 222 74 74 LEU CB C 41.614 0.12 1 223 74 74 LEU N N 122.005 0.01 1 224 75 75 ALA H H 8.057 0.01 1 225 75 75 ALA C C 178.804 0.03 1 226 75 75 ALA CA C 51.890 0.09 1 227 75 75 ALA CB C 18.893 0.07 1 228 75 75 ALA N N 124.165 0.04 1 229 76 76 SER H H 8.238 0.01 1 230 76 76 SER C C 174.350 0.00 1 231 76 76 SER CA C 57.550 0.15 1 232 76 76 SER CB C 64.493 0.08 1 233 76 76 SER N N 116.401 0.00 1 234 77 77 THR H H 8.115 0.01 1 235 77 77 THR CA C 61.015 0.02 1 236 77 77 THR CB C 71.890 0.00 1 237 77 77 THR N N 116.409 0.01 1 238 78 78 ASN C C 176.117 0.00 1 239 78 78 ASN CA C 50.934 0.01 1 240 78 78 ASN CB C 40.512 0.00 1 241 79 79 TYR H H 9.501 0.01 1 242 79 79 TYR C C 175.835 0.00 1 243 79 79 TYR CA C 56.232 0.03 1 244 79 79 TYR CB C 40.103 0.03 1 245 79 79 TYR N N 120.397 0.00 1 246 80 80 TYR H H 9.019 0.01 1 247 80 80 TYR C C 177.186 0.00 1 248 80 80 TYR CA C 55.980 0.13 1 249 80 80 TYR CB C 38.971 0.07 1 250 80 80 TYR N N 121.688 0.02 1 251 81 81 ILE H H 9.475 0.01 1 252 81 81 ILE C C 176.638 0.01 1 253 81 81 ILE CA C 59.541 0.04 1 254 81 81 ILE CB C 42.310 0.11 1 255 81 81 ILE N N 121.312 0.01 1 256 82 82 LYS H H 9.122 0.00 1 257 82 82 LYS C C 176.130 0.00 1 258 82 82 LYS CA C 54.921 0.06 1 259 82 82 LYS CB C 32.559 0.00 1 260 82 82 LYS N N 129.901 0.00 1 261 83 83 VAL H H 9.461 0.00 1 262 83 83 VAL C C 174.361 0.05 1 263 83 83 VAL CA C 57.509 0.07 1 264 83 83 VAL CB C 33.873 0.01 1 265 83 83 VAL N N 123.007 0.03 1 266 84 84 ARG H H 9.100 0.00 1 267 84 84 ARG C C 176.458 0.01 1 268 84 84 ARG CA C 53.952 0.04 1 269 84 84 ARG CB C 32.314 0.08 1 270 84 84 ARG N N 124.006 0.00 1 271 85 85 ALA H H 8.686 0.00 1 272 85 85 ALA C C 177.632 0.01 1 273 85 85 ALA CA C 49.690 0.07 1 274 85 85 ALA CB C 19.948 0.03 1 275 85 85 ALA N N 130.676 0.04 1 276 86 86 GLY H H 7.975 0.00 1 277 86 86 GLY C C 174.509 0.12 1 278 86 86 GLY CA C 44.402 0.03 1 279 86 86 GLY N N 108.044 0.05 1 280 87 87 ASP H H 8.131 0.01 1 281 87 87 ASP C C 178.865 0.00 1 282 87 87 ASP CA C 54.502 0.02 1 283 87 87 ASP N N 122.794 0.14 1 284 88 88 ASN H H 8.697 0.00 1 285 88 88 ASN C C 175.096 0.00 1 286 88 88 ASN CA C 52.978 0.05 1 287 88 88 ASN CB C 38.006 0.00 1 288 88 88 ASN N N 120.214 0.00 1 289 89 89 LYS H H 7.103 0.01 1 290 89 89 LYS C C 175.814 0.02 1 291 89 89 LYS CA C 54.888 0.08 1 292 89 89 LYS CB C 33.147 0.07 1 293 89 89 LYS N N 118.979 0.02 1 294 90 90 TYR H H 8.398 0.01 1 295 90 90 TYR C C 176.666 0.03 1 296 90 90 TYR CA C 55.702 0.08 1 297 90 90 TYR CB C 40.193 0.06 1 298 90 90 TYR N N 120.516 0.01 1 299 91 91 MET H H 8.866 0.01 1 300 91 91 MET C C 175.976 0.00 1 301 91 91 MET CA C 53.506 0.14 1 302 91 91 MET CB C 37.207 0.02 1 303 91 91 MET N N 116.630 0.05 1 304 92 92 HIS H H 9.030 0.00 1 305 92 92 HIS C C 175.065 0.00 1 306 92 92 HIS CA C 51.921 0.06 1 307 92 92 HIS CB C 31.131 0.12 1 308 92 92 HIS N N 120.889 0.01 1 309 93 93 LEU H H 9.776 0.01 1 310 93 93 LEU C C 175.436 0.00 1 311 93 93 LEU CA C 52.987 0.05 1 312 93 93 LEU CB C 43.672 0.00 1 313 93 93 LEU N N 122.587 0.01 1 314 94 94 LYS H H 8.450 0.00 1 315 94 94 LYS C C 175.736 0.76 1 316 94 94 LYS CA C 54.409 0.05 1 317 94 94 LYS CB C 34.227 0.10 1 318 94 94 LYS N N 124.504 0.01 1 319 95 95 VAL H H 9.038 0.01 1 320 95 95 VAL C C 175.409 0.00 1 321 95 95 VAL CA C 59.685 0.04 1 322 95 95 VAL CB C 34.997 0.00 1 323 95 95 VAL N N 126.419 0.03 1 324 96 96 PHE H H 9.275 0.01 1 325 96 96 PHE C C 175.777 0.00 1 326 96 96 PHE CA C 56.502 0.05 1 327 96 96 PHE CB C 40.539 0.00 1 328 96 96 PHE N N 129.183 0.01 1 329 97 97 ASN H H 8.311 0.01 1 330 97 97 ASN CA C 51.588 0.04 1 331 97 97 ASN N N 126.603 0.00 1 332 99 99 PRO C C 178.034 0.00 1 333 99 99 PRO CA C 62.353 0.00 1 334 100 100 GLU H H 8.376 0.00 1 335 100 100 GLU C C 177.458 0.00 1 336 100 100 GLU CA C 55.740 0.10 1 337 100 100 GLU N N 121.901 0.00 1 338 101 101 GLN H H 8.168 0.01 1 339 101 101 GLN C C 178.284 0.00 1 340 101 101 GLN CA C 60.471 0.00 1 341 101 101 GLN N N 122.855 0.04 1 342 102 102 LYS H H 7.925 0.00 1 343 102 102 LYS C C 177.112 0.00 1 344 102 102 LYS CA C 57.880 0.00 1 345 102 102 LYS N N 124.100 0.00 1 346 103 103 LEU H H 8.196 0.01 1 347 103 103 LEU C C 178.572 0.00 1 348 103 103 LEU CA C 54.542 0.03 1 349 103 103 LEU CB C 41.663 0.12 1 350 103 103 LEU N N 123.877 0.02 1 351 104 104 ILE H H 8.023 0.00 1 352 104 104 ILE C C 177.327 0.01 1 353 104 104 ILE CA C 60.706 0.07 1 354 104 104 ILE CB C 37.700 0.13 1 355 104 104 ILE N N 120.310 0.01 1 356 105 105 SER H H 8.139 0.00 1 357 105 105 SER C C 178.170 0.00 1 358 105 105 SER CA C 57.436 0.15 1 359 105 105 SER CB C 63.541 0.00 1 360 105 105 SER N N 117.895 0.01 1 361 106 106 GLU H H 8.396 0.00 1 362 106 106 GLU C C 177.823 0.00 1 363 106 106 GLU CA C 56.508 0.03 1 364 106 106 GLU CB C 29.209 0.00 1 365 106 106 GLU N N 120.502 0.00 1 366 107 107 GLU H H 8.160 0.01 1 367 107 107 GLU C C 177.544 0.27 1 368 107 107 GLU CA C 56.033 0.14 1 369 107 107 GLU N N 119.489 0.02 1 370 108 108 ASP H H 8.111 0.01 1 371 108 108 ASP C C 177.196 0.00 1 372 108 108 ASP CA C 53.591 0.15 1 373 108 108 ASP CB C 40.370 0.01 1 374 108 108 ASP N N 120.585 0.02 1 375 109 109 LEU H H 7.980 0.00 1 376 109 109 LEU C C 178.066 0.01 1 377 109 109 LEU CA C 54.267 0.12 1 378 109 109 LEU CB C 41.820 0.00 1 379 109 109 LEU N N 122.510 0.00 1 380 110 110 ALA H H 8.112 0.01 1 381 110 110 ALA C C 178.095 0.00 1 382 110 110 ALA CA C 51.524 0.06 1 383 110 110 ALA CB C 18.619 0.05 1 384 110 110 ALA N N 124.358 0.02 1 385 111 111 ASP H H 8.197 0.01 1 386 111 111 ASP C C 176.785 0.00 1 387 111 111 ASP CA C 53.408 0.02 1 388 111 111 ASP CB C 40.349 0.00 1 389 111 111 ASP N N 120.197 0.00 1 390 112 112 ARG H H 7.956 0.01 1 391 112 112 ARG C C 176.720 0.00 1 392 112 112 ARG CA C 54.825 0.06 1 393 112 112 ARG CB C 30.176 0.07 1 394 112 112 ARG N N 120.806 0.01 1 395 113 113 VAL H H 8.475 0.01 1 396 113 113 VAL C C 176.162 0.02 1 397 113 113 VAL CA C 60.363 0.12 1 398 113 113 VAL CB C 34.929 0.22 1 399 113 113 VAL N N 121.492 0.01 1 400 114 114 LEU H H 8.808 0.01 1 401 114 114 LEU C C 177.112 0.00 1 402 114 114 LEU CA C 54.156 0.15 1 403 114 114 LEU CB C 42.089 0.00 1 404 114 114 LEU N N 128.580 0.02 1 405 115 115 THR H H 8.873 0.01 1 406 115 115 THR C C 177.198 0.02 1 407 115 115 THR CA C 61.279 0.09 1 408 115 115 THR CB C 67.906 0.07 1 409 115 115 THR N N 121.388 0.02 1 410 116 116 GLY H H 7.946 0.00 1 411 116 116 GLY CA C 45.344 0.04 1 412 116 116 GLY N N 108.526 0.04 1 413 117 117 TYR H H 8.285 0.12 1 414 117 117 TYR C C 173.974 0.01 1 415 117 117 TYR CA C 56.524 0.10 1 416 117 117 TYR CB C 39.926 0.01 1 417 117 117 TYR N N 115.779 0.02 1 418 118 118 GLN H H 9.090 0.00 1 419 118 118 GLN C C 177.505 0.00 1 420 118 118 GLN CA C 53.544 0.09 1 421 118 118 GLN CB C 31.905 0.00 1 422 118 118 GLN N N 117.716 0.02 1 423 119 119 VAL H H 8.282 0.01 1 424 119 119 VAL C C 175.368 0.01 1 425 119 119 VAL CA C 59.166 0.07 1 426 119 119 VAL CB C 32.459 0.02 1 427 119 119 VAL N N 115.175 0.07 1 428 120 120 ASP H H 8.843 0.01 1 429 120 120 ASP C C 176.954 0.03 1 430 120 120 ASP CA C 54.475 0.06 1 431 120 120 ASP CB C 37.961 0.02 1 432 120 120 ASP N N 116.610 0.01 1 433 121 121 LYS H H 7.279 0.01 1 434 121 121 LYS C C 176.973 0.00 1 435 121 121 LYS CA C 51.202 0.04 1 436 121 121 LYS CB C 30.455 0.05 1 437 121 121 LYS N N 114.395 0.00 1 438 122 122 ASN H H 8.808 0.01 1 439 122 122 ASN C C 177.868 0.01 1 440 122 122 ASN CA C 50.514 0.06 1 441 122 122 ASN CB C 39.874 0.09 1 442 122 122 ASN N N 119.222 0.02 1 443 123 123 LYS H H 8.645 0.01 1 444 123 123 LYS C C 178.010 0.00 1 445 123 123 LYS CA C 59.283 0.01 1 446 123 123 LYS CB C 31.804 0.00 1 447 123 123 LYS N N 124.132 0.02 1 448 124 124 ASP H H 7.926 0.01 1 449 124 124 ASP C C 177.897 0.00 1 450 124 124 ASP CA C 53.282 0.06 1 451 124 124 ASP CB C 39.951 0.06 1 452 124 124 ASP N N 113.214 0.01 1 453 125 125 ASP H H 7.010 0.00 1 454 125 125 ASP C C 179.018 0.00 1 455 125 125 ASP CA C 54.730 0.04 1 456 125 125 ASP CB C 40.866 0.00 1 457 125 125 ASP N N 119.684 0.02 1 458 126 126 GLU C C 178.366 0.01 1 459 126 126 GLU CA C 55.556 0.01 1 460 126 126 GLU CB C 29.535 0.02 1 461 127 127 LEU H H 9.086 0.01 1 462 127 127 LEU CA C 54.096 0.07 1 463 127 127 LEU CB C 41.983 0.00 1 464 127 127 LEU N N 126.038 0.04 1 465 128 128 THR C C 174.807 0.00 1 466 128 128 THR CA C 58.791 0.04 1 467 128 128 THR CB C 70.312 0.00 1 468 129 129 GLY H H 8.189 0.01 1 469 129 129 GLY C C 175.963 1.11 1 470 129 129 GLY CA C 44.843 0.04 1 471 129 129 GLY N N 106.812 0.01 1 472 130 130 PHE H H 7.161 0.01 1 473 130 130 PHE C C 179.971 0.00 1 474 130 130 PHE CA C 57.744 0.12 1 475 130 130 PHE CB C 37.979 0.00 1 476 130 130 PHE N N 123.905 0.01 1 stop_ save_