data_27500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for SP5 variant of SPINK1 ; _BMRB_accession_number 27500 _BMRB_flat_file_name bmr27500.str _Entry_type original _Submission_date 2018-06-01 _Accession_date 2018-06-01 _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 Sebak Fanni . . 2 Bodor Andrea . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 166 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27501 'SP6 variant of SPINK1' stop_ _Original_release_date 2018-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30543823 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boros Eszter . . 2 Sebak Fanni . . 3 Heja David . . 4 Szakacs David . . 5 Zboray Katalin . . 6 Schlosser Gitta . . 7 Micsonai Andras . . 8 Kardos Jozsef . . 9 Bodor Andrea . . 10 Pal Gabor . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 3 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 557 _Page_last 575 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SPINK1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SPINK1 $SPINK1 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_SPINK1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SPINK1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GSGDSLGREAKCYNELNGCT FILKPVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 GLY 4 1 ASP 5 2 SER 6 3 LEU 7 4 GLY 8 5 ARG 9 6 GLU 10 7 ALA 11 8 LYS 12 9 CYS 13 10 TYR 14 11 ASN 15 12 GLU 16 13 LEU 17 14 ASN 18 15 GLY 19 16 CYS 20 17 THR 21 18 PHE 22 19 ILE 23 20 LEU 24 21 LYS 25 22 PRO 26 23 VAL 27 24 CYS 28 25 GLY 29 26 THR 30 27 ASP 31 28 GLY 32 29 ASN 33 30 THR 34 31 TYR 35 32 PRO 36 33 ASN 37 34 GLU 38 35 CYS 39 36 VAL 40 37 LEU 41 38 CYS 42 39 PHE 43 40 GLU 44 41 ASN 45 42 ARG 46 43 LYS 47 44 ARG 48 45 GLN 49 46 THR 50 47 SER 51 48 ILE 52 49 LEU 53 50 ILE 54 51 GLN 55 52 LYS 56 53 SER 57 54 GLY 58 55 PRO 59 56 CYS 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 $SPINK1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $SPINK1 'recombinant technology' . Escherichia coli . M13KO7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SPINK1 1 mM '[U-100% 15N]' MES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DSS 5 uL 'natural abundance' stop_ save_ save_sample_CN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SPINK1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' DSS 5 uL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_N save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_N save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_N save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_CN save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_CN save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_CN save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_CN save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_CN save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_CN save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_CN save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_CN save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_CN _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.1 . pH 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HCACO' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_CN stop_ _Sample_conditions_label $sample_conditions_CN _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SPINK1 _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 1 GLY HA2 H 3.936 0.02 2 2 -2 1 GLY HA3 H 3.936 0.02 2 3 -2 1 GLY C C 170.510 0.3 1 4 -1 2 SER H H 8.722 0.02 1 5 -1 2 SER C C 175.079 0.3 1 6 -1 2 SER CA C 58.632 0.3 1 7 -1 2 SER CB C 63.665 0.3 1 8 -1 2 SER N N 115.947 0.3 1 9 0 3 GLY H H 8.607 0.02 1 10 0 3 GLY HA2 H 3.995 0.02 2 11 0 3 GLY HA3 H 3.995 0.02 2 12 0 3 GLY C C 174.099 0.3 1 13 0 3 GLY CA C 45.326 0.3 1 14 0 3 GLY N N 111.241 0.3 1 15 1 4 ASP H H 8.192 0.02 1 16 1 4 ASP HA H 4.659 0.02 1 17 1 4 ASP C C 175.737 0.3 1 18 1 4 ASP CA C 53.375 0.3 1 19 1 4 ASP CB C 39.305 0.3 1 20 1 4 ASP N N 119.401 0.3 1 21 2 5 SER H H 8.277 0.02 1 22 2 5 SER HA H 4.424 0.02 1 23 2 5 SER C C 174.456 0.3 1 24 2 5 SER CA C 58.457 0.3 1 25 2 5 SER CB C 63.728 0.3 1 26 2 5 SER N N 116.121 0.3 1 27 3 6 LEU H H 8.218 0.02 1 28 3 6 LEU HA H 4.388 0.02 1 29 3 6 LEU C C 177.236 0.3 1 30 3 6 LEU CA C 55.362 0.3 1 31 3 6 LEU CB C 42.228 0.3 1 32 3 6 LEU N N 123.738 0.3 1 33 4 7 GLY H H 7.983 0.02 1 34 4 7 GLY HA2 H 4.009 0.02 1 35 4 7 GLY HA3 H 3.739 0.02 1 36 4 7 GLY C C 172.788 0.3 1 37 4 7 GLY CA C 45.066 0.3 1 38 4 7 GLY N N 107.482 0.3 1 39 5 8 ARG H H 8.266 0.02 1 40 5 8 ARG HA H 4.749 0.02 1 41 5 8 ARG C C 175.383 0.3 1 42 5 8 ARG CA C 54.288 0.3 1 43 5 8 ARG CB C 32.510 0.3 1 44 5 8 ARG N N 118.982 0.3 1 45 6 9 GLU H H 8.557 0.02 1 46 6 9 GLU HA H 4.280 0.02 1 47 6 9 GLU C C 176.444 0.3 1 48 6 9 GLU CA C 56.246 0.3 1 49 6 9 GLU CB C 29.396 0.3 1 50 6 9 GLU N N 122.016 0.3 1 51 7 10 ALA H H 8.853 0.02 1 52 7 10 ALA HA H 4.352 0.02 1 53 7 10 ALA C C 176.967 0.3 1 54 7 10 ALA CA C 51.594 0.3 1 55 7 10 ALA CB C 19.041 0.3 1 56 7 10 ALA N N 127.328 0.3 1 57 8 11 LYS H H 8.917 0.02 1 58 8 11 LYS HA H 4.341 0.02 1 59 8 11 LYS C C 174.462 0.3 1 60 8 11 LYS CA C 55.650 0.3 1 61 8 11 LYS CB C 32.481 0.3 1 62 8 11 LYS N N 124.590 0.3 1 63 9 12 CYS HA H 4.599 0.02 1 64 9 12 CYS C C 174.462 0.3 1 65 9 12 CYS CA C 54.891 0.3 1 66 9 12 CYS CB C 38.361 0.3 1 67 10 13 TYR H H 7.915 0.02 1 68 10 13 TYR HA H 4.549 0.02 1 69 10 13 TYR C C 175.434 0.3 1 70 10 13 TYR CA C 57.756 0.3 1 71 10 13 TYR CB C 38.631 0.3 1 72 10 13 TYR N N 120.148 0.3 1 73 11 14 ASN H H 8.434 0.02 1 74 11 14 ASN HA H 4.767 0.02 1 75 11 14 ASN C C 175.164 0.3 1 76 11 14 ASN CA C 53.467 0.3 1 77 11 14 ASN CB C 38.294 0.3 1 78 11 14 ASN N N 119.044 0.3 1 79 12 15 GLU H H 8.124 0.02 1 80 12 15 GLU HA H 4.749 0.02 1 81 12 15 GLU C C 176.225 0.3 1 82 12 15 GLU CA C 55.902 0.3 1 83 12 15 GLU CB C 28.437 0.3 1 84 12 15 GLU N N 119.595 0.3 1 85 13 16 LEU H H 8.223 0.02 1 86 13 16 LEU HA H 4.208 0.02 1 87 13 16 LEU C C 177.573 0.3 1 88 13 16 LEU CA C 56.071 0.3 1 89 13 16 LEU CB C 41.833 0.3 1 90 13 16 LEU N N 122.069 0.3 1 91 14 17 ASN H H 8.338 0.02 1 92 14 17 ASN HA H 4.731 0.02 1 93 14 17 ASN C C 175.416 0.3 1 94 14 17 ASN CA C 53.375 0.3 1 95 14 17 ASN CB C 38.463 0.3 1 96 14 17 ASN N N 117.102 0.3 1 97 15 18 GLY H H 7.869 0.02 1 98 15 18 GLY HA2 H 3.955 0.02 2 99 15 18 GLY HA3 H 3.955 0.02 2 100 15 18 GLY C C 173.723 0.3 1 101 15 18 GLY CA C 44.950 0.3 1 102 15 18 GLY N N 107.785 0.3 1 103 16 19 CYS H H 8.172 0.02 1 104 16 19 CYS HA H 4.767 0.02 1 105 16 19 CYS C C 175.366 0.3 1 106 16 19 CYS CA C 54.878 0.3 1 107 16 19 CYS CB C 40.737 0.3 1 108 16 19 CYS N N 117.944 0.3 1 109 17 20 THR H H 8.101 0.02 1 110 17 20 THR HA H 4.154 0.02 1 111 17 20 THR C C 174.469 0.3 1 112 17 20 THR CA C 62.305 0.3 1 113 17 20 THR CB C 69.214 0.3 1 114 17 20 THR N N 115.161 0.3 1 115 18 21 PHE H H 8.225 0.02 1 116 18 21 PHE HA H 4.623 0.02 1 117 18 21 PHE C C 175.056 0.3 1 118 18 21 PHE CA C 57.840 0.3 1 119 18 21 PHE CB C 38.210 0.3 1 120 18 21 PHE N N 121.741 0.3 1 121 19 22 ILE H H 7.109 0.02 1 122 19 22 ILE HA H 4.064 0.02 1 123 19 22 ILE C C 175.231 0.3 1 124 19 22 ILE CA C 60.873 0.3 1 125 19 22 ILE CB C 38.631 0.3 1 126 19 22 ILE N N 121.961 0.3 1 127 20 23 LEU H H 8.556 0.02 1 128 20 23 LEU HA H 4.641 0.02 1 129 20 23 LEU C C 175.939 0.3 1 130 20 23 LEU CA C 54.470 0.3 1 131 20 23 LEU CB C 41.159 0.3 1 132 20 23 LEU N N 128.954 0.3 1 133 21 24 LYS H H 8.432 0.02 1 134 21 24 LYS HA H 4.623 0.02 1 135 21 24 LYS C C 176.876 0.3 1 136 21 24 LYS CA C 54.133 0.3 1 137 21 24 LYS CB C 32.818 0.3 1 138 21 24 LYS N N 126.949 0.3 1 139 22 25 PRO HA H 4.649 0.02 1 140 22 25 PRO C C 176.918 0.3 1 141 22 25 PRO CA C 63.384 0.3 1 142 22 25 PRO CB C 33.165 0.3 1 143 23 26 VAL H H 8.245 0.02 1 144 23 26 VAL HA H 4.785 0.02 1 145 23 26 VAL C C 172.838 0.3 1 146 23 26 VAL CA C 59.373 0.3 1 147 23 26 VAL CB C 35.646 0.3 1 148 23 26 VAL N N 110.246 0.3 1 149 24 27 CYS H H 8.481 0.02 1 150 24 27 CYS HA H 5.363 0.02 1 151 24 27 CYS C C 176.057 0.3 1 152 24 27 CYS CA C 54.351 0.3 1 153 24 27 CYS CB C 40.008 0.3 1 154 24 27 CYS N N 121.787 0.3 1 155 25 28 GLY H H 9.691 0.02 1 156 25 28 GLY HA2 H 5.218 0.02 1 157 25 28 GLY HA3 H 4.325 0.02 1 158 25 28 GLY C C 176.731 0.3 1 159 25 28 GLY CA C 44.908 0.3 1 160 25 28 GLY N N 116.040 0.3 1 161 26 29 THR H H 9.004 0.02 1 162 26 29 THR HA H 4.190 0.02 1 163 26 29 THR C C 174.153 0.3 1 164 26 29 THR CA C 64.300 0.3 1 165 26 29 THR CB C 68.455 0.3 1 166 26 29 THR N N 114.037 0.3 1 167 27 30 ASP H H 8.399 0.02 1 168 27 30 ASP HA H 4.551 0.02 1 169 27 30 ASP C C 176.545 0.3 1 170 27 30 ASP CA C 53.467 0.3 1 171 27 30 ASP CB C 40.048 0.3 1 172 27 30 ASP N N 118.336 0.3 1 173 28 31 GLY H H 8.270 0.02 1 174 28 31 GLY HA2 H 4.118 0.02 1 175 28 31 GLY HA3 H 3.748 0.02 1 176 28 31 GLY C C 173.622 0.3 1 177 28 31 GLY CA C 45.646 0.3 1 178 28 31 GLY N N 108.470 0.3 1 179 29 32 ASN H H 7.840 0.02 1 180 29 32 ASN HA H 4.966 0.02 1 181 29 32 ASN C C 173.428 0.3 1 182 29 32 ASN CA C 51.698 0.3 1 183 29 32 ASN CB C 40.018 0.3 1 184 29 32 ASN N N 118.046 0.3 1 185 30 33 THR H H 8.562 0.02 1 186 30 33 THR HA H 4.911 0.02 1 187 30 33 THR C C 174.675 0.3 1 188 30 33 THR CA C 62.847 0.3 1 189 30 33 THR CB C 69.091 0.3 1 190 30 33 THR N N 120.776 0.3 1 191 31 34 TYR H H 9.533 0.02 1 192 31 34 TYR HA H 4.785 0.02 1 193 31 34 TYR C C 174.170 0.3 1 194 31 34 TYR CA C 55.565 0.3 1 195 31 34 TYR CB C 39.895 0.3 1 196 31 34 TYR N N 128.408 0.3 1 197 32 35 PRO HA H 4.218 0.02 1 198 32 35 PRO C C 175.458 0.3 1 199 32 35 PRO CA C 65.170 0.3 1 200 32 35 PRO CB C 32.397 0.3 1 201 33 36 ASN H H 6.945 0.02 1 202 33 36 ASN HA H 4.890 0.02 1 203 33 36 ASN C C 175.534 0.3 1 204 33 36 ASN CA C 52.267 0.3 1 205 33 36 ASN CB C 40.148 0.3 1 206 33 36 ASN N N 130.491 0.3 1 207 34 37 GLU H H 9.223 0.02 1 208 34 37 GLU HA H 3.847 0.02 1 209 34 37 GLU C C 175.922 0.3 1 210 34 37 GLU CA C 59.441 0.3 1 211 34 37 GLU CB C 29.616 0.3 1 212 34 37 GLU N N 118.018 0.3 1 213 35 38 CYS H H 8.202 0.02 1 214 35 38 CYS HA H 4.352 0.02 1 215 35 38 CYS C C 177.000 0.3 1 216 35 38 CYS CA C 59.946 0.3 1 217 35 38 CYS CB C 37.789 0.3 1 218 35 38 CYS N N 120.614 0.3 1 219 36 39 VAL H H 8.377 0.02 1 220 36 39 VAL HA H 3.792 0.02 1 221 36 39 VAL C C 177.934 0.3 1 222 36 39 VAL CA C 66.771 0.3 1 223 36 39 VAL CB C 32.060 0.3 1 224 36 39 VAL N N 121.651 0.3 1 225 37 40 LEU H H 6.993 0.02 1 226 37 40 LEU HA H 3.667 0.02 1 227 37 40 LEU C C 177.219 0.3 1 228 37 40 LEU CA C 58.583 0.3 1 229 37 40 LEU CB C 40.485 0.3 1 230 37 40 LEU N N 120.849 0.3 1 231 38 41 CYS H H 8.185 0.02 1 232 38 41 CYS HA H 4.216 0.02 1 233 38 41 CYS C C 177.169 0.3 1 234 38 41 CYS CA C 60.115 0.3 1 235 38 41 CYS CB C 41.833 0.3 1 236 38 41 CYS N N 118.022 0.3 1 237 39 42 PHE H H 8.750 0.02 1 238 39 42 PHE HA H 4.190 0.02 1 239 39 42 PHE C C 178.281 0.3 1 240 39 42 PHE CA C 61.631 0.3 1 241 39 42 PHE CB C 38.968 0.3 1 242 39 42 PHE N N 121.641 0.3 1 243 40 43 GLU H H 8.811 0.02 1 244 40 43 GLU HA H 4.100 0.02 1 245 40 43 GLU C C 178.601 0.3 1 246 40 43 GLU CA C 58.935 0.3 1 247 40 43 GLU CB C 27.426 0.3 1 248 40 43 GLU N N 120.137 0.3 1 249 41 44 ASN H H 8.508 0.02 1 250 41 44 ASN HA H 4.605 0.02 1 251 41 44 ASN C C 178.348 0.3 1 252 41 44 ASN CA C 54.698 0.3 1 253 41 44 ASN CB C 37.516 0.3 1 254 41 44 ASN N N 118.415 0.3 1 255 42 45 ARG H H 7.666 0.02 1 256 42 45 ARG HA H 4.136 0.02 1 257 42 45 ARG C C 178.500 0.3 1 258 42 45 ARG CA C 59.025 0.3 1 259 42 45 ARG CB C 30.016 0.3 1 260 42 45 ARG N N 118.929 0.3 1 261 43 46 LYS H H 7.920 0.02 1 262 43 46 LYS HA H 4.046 0.02 1 263 43 46 LYS C C 177.877 0.3 1 264 43 46 LYS CA C 57.846 0.3 1 265 43 46 LYS CB C 32.565 0.3 1 266 43 46 LYS N N 118.781 0.3 1 267 44 47 ARG H H 8.109 0.02 1 268 44 47 ARG HA H 4.370 0.02 1 269 44 47 ARG C C 175.753 0.3 1 270 44 47 ARG CA C 55.962 0.3 1 271 44 47 ARG CB C 31.638 0.3 1 272 44 47 ARG N N 115.601 0.3 1 273 45 48 GLN H H 7.959 0.02 1 274 45 48 GLN HA H 4.100 0.02 1 275 45 48 GLN C C 175.746 0.3 1 276 45 48 GLN CA C 57.162 0.3 1 277 45 48 GLN CB C 26.577 0.3 1 278 45 48 GLN N N 116.850 0.3 1 279 46 49 THR H H 8.102 0.02 1 280 46 49 THR HA H 4.551 0.02 1 281 46 49 THR C C 174.116 0.3 1 282 46 49 THR CA C 60.257 0.3 1 283 46 49 THR CB C 71.658 0.3 1 284 46 49 THR N N 109.933 0.3 1 285 47 50 SER H H 8.596 0.02 1 286 47 50 SER HA H 4.388 0.02 1 287 47 50 SER C C 173.775 0.3 1 288 47 50 SER CA C 56.372 0.3 1 289 47 50 SER CB C 63.149 0.3 1 290 47 50 SER N N 117.715 0.3 1 291 48 51 ILE H H 7.888 0.02 1 292 48 51 ILE HA H 3.752 0.02 1 293 48 51 ILE C C 176.082 0.3 1 294 48 51 ILE CA C 61.211 0.3 1 295 48 51 ILE CB C 36.188 0.3 1 296 48 51 ILE N N 122.954 0.3 1 297 49 52 LEU H H 7.519 0.02 1 298 49 52 LEU HA H 4.587 0.02 1 299 49 52 LEU C C 175.838 0.3 1 300 49 52 LEU CA C 53.467 0.3 1 301 49 52 LEU CB C 43.178 0.3 1 302 49 52 LEU N N 127.688 0.3 1 303 50 53 ILE H H 9.000 0.02 1 304 50 53 ILE HA H 4.009 0.02 1 305 50 53 ILE C C 176.276 0.3 1 306 50 53 ILE CA C 62.373 0.3 1 307 50 53 ILE CB C 38.470 0.3 1 308 50 53 ILE N N 118.524 0.3 1 309 51 54 GLN H H 9.619 0.02 1 310 51 54 GLN HA H 4.277 0.02 1 311 51 54 GLN C C 175.619 0.3 1 312 51 54 GLN CA C 57.520 0.3 1 313 51 54 GLN CB C 30.318 0.3 1 314 51 54 GLN N N 130.434 0.3 1 315 52 55 LYS H H 7.551 0.02 1 316 52 55 LYS HA H 4.598 0.02 1 317 52 55 LYS C C 174.112 0.3 1 318 52 55 LYS CA C 55.013 0.3 1 319 52 55 LYS CB C 34.393 0.3 1 320 52 55 LYS N N 111.836 0.3 1 321 53 56 SER H H 8.657 0.02 1 322 53 56 SER HA H 4.497 0.02 1 323 53 56 SER C C 174.456 0.3 1 324 53 56 SER CA C 59.341 0.3 1 325 53 56 SER CB C 63.457 0.3 1 326 53 56 SER N N 116.817 0.3 1 327 54 57 GLY H H 8.001 0.02 1 328 54 57 GLY HA2 H 4.292 0.02 1 329 54 57 GLY HA3 H 3.665 0.02 1 330 54 57 GLY CA C 44.939 0.3 1 331 54 57 GLY N N 112.880 0.3 1 332 55 58 PRO HA H 4.363 0.02 1 333 55 58 PRO CA C 61.899 0.3 1 334 55 58 PRO CB C 31.586 0.3 1 335 56 59 CYS H H 8.132 0.02 1 336 56 59 CYS HA H 4.262 0.02 1 337 56 59 CYS CA C 56.025 0.3 1 338 56 59 CYS CB C 38.147 0.3 1 339 56 59 CYS N N 122.869 0.3 1 stop_ save_