data_26984 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fused Npu DnaE GEP loop mutant from Nostoc punctiforme with Phe +2 Extein ; _BMRB_accession_number 26984 _BMRB_flat_file_name bmr26984.str _Entry_type original _Submission_date 2016-12-21 _Accession_date 2016-12-21 _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 Sekar Giridhar . . 2 Cowburn David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 "13C chemical shifts" 412 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26979 'Wild type fused Npu DnaE from Nostoc punctiforme with Phe +2 Extein' 26980 'Wild type fused Npu DnaE from Nostoc punctiforme with Gly +2 Extein' 26981 'Fused Npu DnaE GEP loop mutant from Nostoc punctiforme with Phe +2 Extein' stop_ _Original_release_date 2016-12-28 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A promiscuous split intein with expanded protein engineering applications ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28739907 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stevens Adam J. . 2 Sekar Giridhar . . 3 Shah Neel H. . 4 Mostafavi Ana . . 5 Cowburn David . . 6 Muir Tom W. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 114 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8538 _Page_last 8543 _Year 2017 _Details . loop_ _Keyword DnaE Extein 'Nostoc punctiforme' Npu 'Split Intein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Iwai _Saveframe_category citation _Citation_full . _Citation_title ; NMR resonance assignment of DnaE intein from Nostoc punctiforme. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636943 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kimmo Heinamaki . . 2 Jesper Oeemig . . 3 Janica Djupsjobacka . . 4 Hideo Iwai . . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_name_full . _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 41 _Page_last 43 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fused Npu DnaE GEP loop mutant from Nostoc punctiforme with Phe +2 Extein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fused Npu DnaE GEP loop mutant' $Npu_DnaE stop_ _System_molecular_weight 16403.5412 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Npu_DnaE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Npu_DnaE _Molecular_mass 16403.5412 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; AEYALSYETEILTVEYGLLP IGKIVEKRIECTVYSVDNNG NIYTQPVAQWHDRGEQEVFE YCLEDGSLIRATKDHKFMTV DGQMLPIDEIFERELDLMRV DNLPNMIKIATRKYLGKQNV YDIGVGEPHNFALKNGFIAS ACGN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 TYR 4 ALA 5 LEU 6 SER 7 TYR 8 GLU 9 THR 10 GLU 11 ILE 12 LEU 13 THR 14 VAL 15 GLU 16 TYR 17 GLY 18 LEU 19 LEU 20 PRO 21 ILE 22 GLY 23 LYS 24 ILE 25 VAL 26 GLU 27 LYS 28 ARG 29 ILE 30 GLU 31 CYS 32 THR 33 VAL 34 TYR 35 SER 36 VAL 37 ASP 38 ASN 39 ASN 40 GLY 41 ASN 42 ILE 43 TYR 44 THR 45 GLN 46 PRO 47 VAL 48 ALA 49 GLN 50 TRP 51 HIS 52 ASP 53 ARG 54 GLY 55 GLU 56 GLN 57 GLU 58 VAL 59 PHE 60 GLU 61 TYR 62 CYS 63 LEU 64 GLU 65 ASP 66 GLY 67 SER 68 LEU 69 ILE 70 ARG 71 ALA 72 THR 73 LYS 74 ASP 75 HIS 76 LYS 77 PHE 78 MET 79 THR 80 VAL 81 ASP 82 GLY 83 GLN 84 MET 85 LEU 86 PRO 87 ILE 88 ASP 89 GLU 90 ILE 91 PHE 92 GLU 93 ARG 94 GLU 95 LEU 96 ASP 97 LEU 98 MET 99 ARG 100 VAL 101 ASP 102 ASN 103 LEU 104 PRO 105 ASN 106 MET 107 ILE 108 LYS 109 ILE 110 ALA 111 THR 112 ARG 113 LYS 114 TYR 115 LEU 116 GLY 117 LYS 118 GLN 119 ASN 120 VAL 121 TYR 122 ASP 123 ILE 124 GLY 125 VAL 126 GLY 127 GLU 128 PRO 129 HIS 130 ASN 131 PHE 132 ALA 133 LEU 134 LYS 135 ASN 136 GLY 137 PHE 138 ILE 139 ALA 140 SER 141 ALA 142 CYS 143 GLY 144 ASN 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 _Details $Npu_DnaE 'Nostoc punctiforme' 272131 Bacteria . Nostoc punctiforme 'Fused Npu DnaE construct' 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 $Npu_DnaE 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' TCEP 2 mM 'natural abundance' $Npu_DnaE 400 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Spectrum processing' 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_NMR_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 300 . 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 . . . 0.25144953 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/gsekar/nmr_assignments/aey_gepfus_cgn_1/cgn.prot.' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Fused Npu DnaE GEP loop mutant' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA C C 173.130 . 1 2 1 1 ALA CA C 51.826 . 1 3 1 1 ALA CB C 19.414 . 1 4 2 2 GLU H H 8.433 0.015 1 5 2 2 GLU C C 175.010 . 1 6 2 2 GLU CA C 55.384 0.027 1 7 2 2 GLU CB C 30.805 0.033 1 8 2 2 GLU N N 118.989 0.076 1 9 3 3 TYR H H 7.811 0.007 1 10 3 3 TYR C C 174.790 . 1 11 3 3 TYR CA C 55.423 . 1 12 3 3 TYR CB C 38.035 . 1 13 3 3 TYR N N 120.642 0.019 1 14 4 4 ALA C C 174.858 0.005 1 15 4 4 ALA CA C 52.898 0.014 1 16 4 4 ALA CB C 23.877 0.039 1 17 5 5 LEU H H 9.658 0.006 1 18 5 5 LEU C C 176.578 0.033 1 19 5 5 LEU CA C 53.932 0.096 1 20 5 5 LEU CB C 46.155 0.047 1 21 5 5 LEU N N 119.564 0.106 1 22 6 6 SER H H 7.881 0.003 1 23 6 6 SER C C 174.960 0.03 1 24 6 6 SER CA C 59.846 0.142 1 25 6 6 SER CB C 64.094 0.008 1 26 6 6 SER N N 113.801 0.016 1 27 7 7 TYR H H 9.466 0.002 1 28 7 7 TYR C C 175.944 0.007 1 29 7 7 TYR CA C 62.528 0.045 1 30 7 7 TYR CB C 40.618 0.037 1 31 7 7 TYR N N 121.025 0.019 1 32 8 8 GLU H H 9.313 0.005 1 33 8 8 GLU C C 176.143 0.025 1 34 8 8 GLU CA C 57.058 0.072 1 35 8 8 GLU CB C 28.340 0.084 1 36 8 8 GLU N N 112.185 0.016 1 37 9 9 THR H H 8.021 0.008 1 38 9 9 THR C C 173.894 0.007 1 39 9 9 THR CA C 65.493 0.09 1 40 9 9 THR CB C 68.766 0.063 1 41 9 9 THR N N 120.769 0.075 1 42 10 10 GLU H H 9.256 0.003 1 43 10 10 GLU C C 175.034 0.017 1 44 10 10 GLU CA C 56.836 0.071 1 45 10 10 GLU CB C 31.878 0.016 1 46 10 10 GLU N N 130.036 0.023 1 47 11 11 ILE H H 8.993 0.005 1 48 11 11 ILE C C 175.545 0.008 1 49 11 11 ILE CA C 58.989 0.077 1 50 11 11 ILE CB C 39.615 0.1 1 51 11 11 ILE N N 122.948 0.038 1 52 12 12 LEU H H 7.428 0.005 1 53 12 12 LEU C C 175.540 0.005 1 54 12 12 LEU CA C 56.294 0.087 1 55 12 12 LEU CB C 42.418 0.052 1 56 12 12 LEU N N 125.022 0.045 1 57 13 13 THR H H 7.706 0.005 1 58 13 13 THR C C 176.229 0.009 1 59 13 13 THR CA C 59.465 0.111 1 60 13 13 THR CB C 73.519 0.05 1 61 13 13 THR N N 116.157 0.023 1 62 14 14 VAL H H 8.990 0.004 1 63 14 14 VAL C C 179.152 0.006 1 64 14 14 VAL CA C 65.944 0.051 1 65 14 14 VAL CB C 33.169 0.07 1 66 14 14 VAL N N 125.299 0.012 1 67 15 15 GLU H H 10.028 0.006 1 68 15 15 GLU C C 178.574 0.015 1 69 15 15 GLU CA C 60.468 0.05 1 70 15 15 GLU CB C 28.107 0.017 1 71 15 15 GLU N N 116.205 0.026 1 72 16 16 TYR H H 7.455 0.004 1 73 16 16 TYR C C 176.123 0.011 1 74 16 16 TYR CA C 56.343 0.106 1 75 16 16 TYR CB C 40.367 0.044 1 76 16 16 TYR N N 111.644 0.036 1 77 17 17 GLY H H 7.289 0.006 1 78 17 17 GLY C C 176.149 0.009 1 79 17 17 GLY CA C 45.291 0.066 1 80 17 17 GLY N N 108.991 0.043 1 81 18 18 LEU H H 8.797 0.004 1 82 18 18 LEU C C 177.535 0.008 1 83 18 18 LEU CA C 55.608 0.086 1 84 18 18 LEU CB C 42.471 0.05 1 85 18 18 LEU N N 126.941 0.017 1 86 19 19 LEU H H 8.817 0.004 1 87 19 19 LEU C C 174.122 . 1 88 19 19 LEU CA C 51.692 . 1 89 19 19 LEU CB C 47.295 . 1 90 19 19 LEU N N 124.290 0.02 1 91 20 20 PRO C C 178.494 0.016 1 92 20 20 PRO CA C 62.217 0.063 1 93 20 20 PRO CB C 32.218 0.031 1 94 21 21 ILE H H 9.644 0.003 1 95 21 21 ILE C C 175.710 0.009 1 96 21 21 ILE CA C 64.874 0.105 1 97 21 21 ILE CB C 37.765 0.107 1 98 21 21 ILE N N 128.052 0.011 1 99 22 22 GLY H H 8.825 0.003 1 100 22 22 GLY C C 174.724 0.009 1 101 22 22 GLY CA C 45.300 0.059 1 102 22 22 GLY N N 109.452 0.014 1 103 23 23 LYS H H 6.167 0.006 1 104 23 23 LYS C C 178.076 0.015 1 105 23 23 LYS CA C 58.612 0.004 1 106 23 23 LYS CB C 33.122 0.034 1 107 23 23 LYS N N 118.926 0.018 1 108 24 24 ILE H H 7.365 0.004 1 109 24 24 ILE C C 178.082 0.015 1 110 24 24 ILE CA C 65.661 0.069 1 111 24 24 ILE CB C 38.329 0.083 1 112 24 24 ILE N N 117.065 0.019 1 113 25 25 VAL H H 8.239 0.004 1 114 25 25 VAL C C 178.746 0.067 1 115 25 25 VAL CA C 67.638 0.038 1 116 25 25 VAL CB C 31.586 0.086 1 117 25 25 VAL N N 115.434 0.027 1 118 26 26 GLU H H 8.779 0.005 1 119 26 26 GLU C C 178.866 0.021 1 120 26 26 GLU CA C 60.307 0.029 1 121 26 26 GLU CB C 29.790 0.036 1 122 26 26 GLU N N 120.306 0.06 1 123 27 27 LYS H H 7.684 0.004 1 124 27 27 LYS C C 174.723 0.008 1 125 27 27 LYS CA C 54.653 0.061 1 126 27 27 LYS CB C 31.483 0.027 1 127 27 27 LYS N N 113.279 0.026 1 128 28 28 ARG H H 7.482 0.005 1 129 28 28 ARG C C 174.618 0.012 1 130 28 28 ARG CA C 55.910 0.126 1 131 28 28 ARG CB C 27.426 0.07 1 132 28 28 ARG N N 123.812 0.025 1 133 29 29 ILE H H 8.468 0.002 1 134 29 29 ILE C C 176.989 0.014 1 135 29 29 ILE CA C 63.413 0.125 1 136 29 29 ILE CB C 38.771 0.085 1 137 29 29 ILE N N 118.066 0.026 1 138 30 30 GLU H H 8.467 0.002 1 139 30 30 GLU C C 175.596 0.015 1 140 30 30 GLU CA C 56.233 0.093 1 141 30 30 GLU CB C 28.881 0.023 1 142 30 30 GLU N N 129.130 0.015 1 143 31 31 CYS H H 8.198 0.003 1 144 31 31 CYS C C 171.357 0.003 1 145 31 31 CYS CA C 55.977 0.037 1 146 31 31 CYS CB C 30.184 0.069 1 147 31 31 CYS N N 118.991 0.03 1 148 32 32 THR H H 10.797 0.01 1 149 32 32 THR C C 174.261 0.004 1 150 32 32 THR CA C 62.834 0.109 1 151 32 32 THR CB C 68.138 0.162 1 152 32 32 THR N N 121.741 0.019 1 153 33 33 VAL H H 8.792 0.002 1 154 33 33 VAL C C 173.777 0.005 1 155 33 33 VAL CA C 59.063 0.146 1 156 33 33 VAL CB C 32.949 0.042 1 157 33 33 VAL N N 119.474 0.065 1 158 34 34 TYR H H 8.938 0.005 1 159 34 34 TYR C C 175.062 0.009 1 160 34 34 TYR CA C 57.741 0.127 1 161 34 34 TYR CB C 40.145 0.046 1 162 34 34 TYR N N 117.446 0.047 1 163 35 35 SER H H 8.929 0.005 1 164 35 35 SER C C 172.923 0.004 1 165 35 35 SER CA C 57.127 0.124 1 166 35 35 SER CB C 66.457 0.049 1 167 35 35 SER N N 116.423 0.14 1 168 36 36 VAL H H 9.714 0.005 1 169 36 36 VAL C C 176.280 0.004 1 170 36 36 VAL CA C 59.997 0.085 1 171 36 36 VAL CB C 35.337 0.163 1 172 36 36 VAL N N 121.163 0.106 1 173 37 37 ASP H H 8.647 0.005 1 174 37 37 ASP C C 177.195 0.01 1 175 37 37 ASP CA C 52.415 0.113 1 176 37 37 ASP CB C 41.900 0.047 1 177 37 37 ASP N N 124.445 0.064 1 178 38 38 ASN H H 8.399 0.001 1 179 38 38 ASN HD21 H 7.537 . 1 180 38 38 ASN HD22 H 6.802 . 1 181 38 38 ASN C C 175.491 0.007 1 182 38 38 ASN CA C 55.312 0.124 1 183 38 38 ASN CB C 37.827 0.042 1 184 38 38 ASN N N 114.395 0.063 1 185 38 38 ASN ND2 N 111.480 0.003 1 186 39 39 ASN H H 8.281 0.005 1 187 39 39 ASN HD21 H 7.570 . 1 188 39 39 ASN HD22 H 6.862 . 1 189 39 39 ASN C C 175.300 0.017 1 190 39 39 ASN CA C 52.919 0.055 1 191 39 39 ASN CB C 40.109 0.044 1 192 39 39 ASN N N 116.636 0.033 1 193 39 39 ASN ND2 N 113.303 0.047 1 194 40 40 GLY H H 8.043 0.006 1 195 40 40 GLY C C 174.060 0.006 1 196 40 40 GLY CA C 45.546 0.037 1 197 40 40 GLY N N 107.898 0.038 1 198 41 41 ASN H H 8.411 0.005 1 199 41 41 ASN HD21 H 8.399 . 1 200 41 41 ASN HD22 H 7.142 . 1 201 41 41 ASN C C 173.877 0.007 1 202 41 41 ASN CA C 53.284 0.051 1 203 41 41 ASN CB C 39.053 0.122 1 204 41 41 ASN N N 119.597 0.061 1 205 41 41 ASN ND2 N 117.307 0.002 1 206 42 42 ILE H H 8.191 0.003 1 207 42 42 ILE C C 175.894 0.005 1 208 42 42 ILE CA C 60.254 0.036 1 209 42 42 ILE CB C 38.687 0.165 1 210 42 42 ILE N N 121.423 0.02 1 211 43 43 TYR H H 9.512 0.003 1 212 43 43 TYR C C 174.654 0.006 1 213 43 43 TYR CA C 56.475 0.037 1 214 43 43 TYR CB C 41.838 0.101 1 215 43 43 TYR N N 129.587 0.055 1 216 44 44 THR H H 7.985 0.004 1 217 44 44 THR C C 174.843 0.032 1 218 44 44 THR CA C 58.545 0.04 1 219 44 44 THR CB C 69.980 0.086 1 220 44 44 THR N N 111.733 0.2 1 221 45 45 GLN H H 8.579 0.004 1 222 45 45 GLN C C 171.597 . 1 223 45 45 GLN CA C 53.552 . 1 224 45 45 GLN CB C 30.027 . 1 225 45 45 GLN N N 118.504 0.028 1 226 46 46 PRO C C 177.365 0.001 1 227 46 46 PRO CA C 62.131 0.063 1 228 46 46 PRO CB C 32.234 0.014 1 229 47 47 VAL H H 8.344 0.004 1 230 47 47 VAL C C 175.301 0.015 1 231 47 47 VAL CA C 65.913 0.073 1 232 47 47 VAL CB C 31.773 0.122 1 233 47 47 VAL N N 121.023 0.011 1 234 48 48 ALA H H 8.207 0.006 1 235 48 48 ALA C C 176.454 0.015 1 236 48 48 ALA CA C 51.846 0.066 1 237 48 48 ALA CB C 21.588 0.024 1 238 48 48 ALA N N 127.838 0.039 1 239 49 49 GLN H H 6.976 0.006 1 240 49 49 GLN HE21 H 7.588 . 1 241 49 49 GLN HE22 H 6.772 . 1 242 49 49 GLN C C 173.067 0.005 1 243 49 49 GLN CA C 54.810 0.042 1 244 49 49 GLN CB C 33.789 0.199 1 245 49 49 GLN N N 113.794 0.019 1 246 49 49 GLN NE2 N 112.423 . 1 247 50 50 TRP H H 8.626 0.003 1 248 50 50 TRP HE1 H 9.507 . 1 249 50 50 TRP C C 174.295 0.011 1 250 50 50 TRP CA C 58.655 0.018 1 251 50 50 TRP CB C 31.876 0.232 1 252 50 50 TRP N N 123.769 0.041 1 253 50 50 TRP NE1 N 127.633 . 1 254 51 51 HIS H H 8.586 0.007 1 255 51 51 HIS C C 173.971 0.017 1 256 51 51 HIS CA C 55.295 0.055 1 257 51 51 HIS CB C 32.312 0.076 1 258 51 51 HIS N N 120.187 0.063 1 259 52 52 ASP H H 9.082 0.003 1 260 52 52 ASP C C 177.458 0.012 1 261 52 52 ASP CA C 53.627 0.068 1 262 52 52 ASP CB C 40.788 0.046 1 263 52 52 ASP N N 127.546 0.022 1 264 53 53 ARG H H 8.079 0.002 1 265 53 53 ARG C C 175.920 0.01 1 266 53 53 ARG CA C 54.709 0.03 1 267 53 53 ARG CB C 29.949 0.044 1 268 53 53 ARG N N 123.292 0.016 1 269 54 54 GLY H H 8.526 0.005 1 270 54 54 GLY C C 172.447 0.002 1 271 54 54 GLY CA C 45.053 0.082 1 272 54 54 GLY N N 109.681 0.03 1 273 55 55 GLU H H 8.151 0.005 1 274 55 55 GLU C C 176.734 0.014 1 275 55 55 GLU CA C 55.988 0.092 1 276 55 55 GLU CB C 30.569 0.031 1 277 55 55 GLU N N 119.017 0.012 1 278 56 56 GLN H H 8.504 0.002 1 279 56 56 GLN HE21 H 7.271 . 1 280 56 56 GLN HE22 H 6.853 . 1 281 56 56 GLN C C 174.494 0.001 1 282 56 56 GLN CA C 53.195 0.028 1 283 56 56 GLN CB C 32.920 0.054 1 284 56 56 GLN N N 121.545 0.025 1 285 56 56 GLN NE2 N 111.330 0.001 1 286 57 57 GLU H H 8.765 0.001 1 287 57 57 GLU C C 175.831 0.005 1 288 57 57 GLU CA C 57.899 0.126 1 289 57 57 GLU CB C 30.637 0.035 1 290 57 57 GLU N N 119.502 0.054 1 291 58 58 VAL H H 8.386 0.003 1 292 58 58 VAL C C 173.394 0.01 1 293 58 58 VAL CA C 62.130 0.065 1 294 58 58 VAL CB C 34.281 0.13 1 295 58 58 VAL N N 124.079 0.024 1 296 59 59 PHE H H 8.665 0.006 1 297 59 59 PHE C C 172.459 0.005 1 298 59 59 PHE CA C 56.524 0.06 1 299 59 59 PHE CB C 43.011 0.047 1 300 59 59 PHE N N 124.809 0.084 1 301 60 60 GLU H H 9.295 0.004 1 302 60 60 GLU C C 174.425 0.002 1 303 60 60 GLU CA C 54.795 0.033 1 304 60 60 GLU CB C 33.499 0.017 1 305 60 60 GLU N N 120.681 0.026 1 306 61 61 TYR H H 9.773 0.003 1 307 61 61 TYR C C 174.011 0.031 1 308 61 61 TYR CA C 57.196 0.06 1 309 61 61 TYR CB C 37.755 0.067 1 310 61 61 TYR N N 130.885 0.018 1 311 62 62 CYS H H 8.654 0.005 1 312 62 62 CYS C C 174.826 0.004 1 313 62 62 CYS CA C 57.064 0.111 1 314 62 62 CYS CB C 27.190 0.01 1 315 62 62 CYS N N 124.105 0.024 1 316 63 63 LEU H H 9.421 0.003 1 317 63 63 LEU C C 179.778 0.014 1 318 63 63 LEU CA C 55.627 0.069 1 319 63 63 LEU CB C 41.471 0.076 1 320 63 63 LEU N N 130.002 0.029 1 321 64 64 GLU H H 8.498 0.004 1 322 64 64 GLU C C 175.586 0.015 1 323 64 64 GLU CA C 59.986 0.094 1 324 64 64 GLU CB C 30.673 0.017 1 325 64 64 GLU N N 118.172 0.036 1 326 65 65 ASP H H 7.526 0.007 1 327 65 65 ASP C C 177.352 0.015 1 328 65 65 ASP CA C 53.296 0.071 1 329 65 65 ASP CB C 40.457 0.018 1 330 65 65 ASP N N 114.211 0.022 1 331 66 66 GLY H H 8.200 0.005 1 332 66 66 GLY C C 174.645 0.006 1 333 66 66 GLY CA C 45.304 0.069 1 334 66 66 GLY N N 108.915 0.053 1 335 67 67 SER H H 8.231 0.005 1 336 67 67 SER C C 172.224 0.002 1 337 67 67 SER CA C 60.047 0.117 1 338 67 67 SER CB C 63.964 0.011 1 339 67 67 SER N N 117.634 0.027 1 340 68 68 LEU H H 8.175 0.005 1 341 68 68 LEU C C 177.721 0.007 1 342 68 68 LEU CA C 54.219 0.105 1 343 68 68 LEU CB C 46.299 0.04 1 344 68 68 LEU N N 117.886 0.082 1 345 69 69 ILE H H 8.866 0.005 1 346 69 69 ILE C C 174.637 0.017 1 347 69 69 ILE CA C 61.745 0.127 1 348 69 69 ILE CB C 42.225 0.127 1 349 69 69 ILE N N 122.012 0.05 1 350 70 70 ARG H H 9.521 0.003 1 351 70 70 ARG C C 174.038 0.004 1 352 70 70 ARG CA C 55.159 0.156 1 353 70 70 ARG CB C 29.792 0.034 1 354 70 70 ARG N N 129.363 0.073 1 355 71 71 ALA H H 8.981 0.004 1 356 71 71 ALA C C 177.315 0.005 1 357 71 71 ALA CA C 50.672 0.091 1 358 71 71 ALA CB C 25.232 0.014 1 359 71 71 ALA N N 124.327 0.058 1 360 72 72 THR H H 8.453 0.004 1 361 72 72 THR C C 176.420 0.008 1 362 72 72 THR CA C 62.390 0.033 1 363 72 72 THR CB C 70.175 0.04 1 364 72 72 THR N N 110.398 0.046 1 365 73 73 LYS H H 9.119 0.002 1 366 73 73 LYS C C 176.203 0.029 1 367 73 73 LYS CA C 58.809 0.049 1 368 73 73 LYS CB C 32.662 0.054 1 369 73 73 LYS N N 119.737 0.036 1 370 74 74 ASP H H 8.069 0.01 1 371 74 74 ASP C C 176.692 0.006 1 372 74 74 ASP CA C 53.024 0.037 1 373 74 74 ASP CB C 41.446 0.093 1 374 74 74 ASP N N 112.553 0.123 1 375 75 75 HIS H H 7.994 0.004 1 376 75 75 HIS C C 176.553 . 1 377 75 75 HIS CA C 58.567 . 1 378 75 75 HIS CB C 29.469 . 1 379 75 75 HIS N N 120.193 0.116 1 380 76 76 LYS C C 177.267 0.067 1 381 76 76 LYS CA C 56.926 0.051 1 382 76 76 LYS CB C 33.813 0.071 1 383 77 77 PHE H H 9.137 0.003 1 384 77 77 PHE C C 174.161 0.04 1 385 77 77 PHE CA C 56.715 0.104 1 386 77 77 PHE CB C 45.828 0.176 1 387 77 77 PHE N N 124.409 0.09 1 388 78 78 MET H H 8.435 0.006 1 389 78 78 MET C C 178.344 0.012 1 390 78 78 MET CA C 56.159 0.136 1 391 78 78 MET CB C 36.430 0.065 1 392 78 78 MET N N 119.023 0.136 1 393 79 79 THR H H 9.406 0.002 1 394 79 79 THR C C 177.664 0.005 1 395 79 79 THR CA C 61.253 0.143 1 396 79 79 THR CB C 71.205 0.062 1 397 79 79 THR N N 119.420 0.017 1 398 80 80 VAL H H 8.266 0.004 1 399 80 80 VAL C C 174.661 0.013 1 400 80 80 VAL CA C 65.083 0.099 1 401 80 80 VAL CB C 32.128 0.083 1 402 80 80 VAL N N 119.388 0.028 1 403 81 81 ASP H H 8.123 0.007 1 404 81 81 ASP C C 176.670 0.016 1 405 81 81 ASP CA C 53.458 0.077 1 406 81 81 ASP CB C 40.063 0.023 1 407 81 81 ASP N N 117.073 0.06 1 408 82 82 GLY H H 8.346 0.004 1 409 82 82 GLY C C 174.425 0.001 1 410 82 82 GLY CA C 45.952 0.034 1 411 82 82 GLY N N 108.029 0.024 1 412 83 83 GLN H H 7.378 0.004 1 413 83 83 GLN HE21 H 8.061 . 1 414 83 83 GLN HE22 H 6.706 . 1 415 83 83 GLN C C 174.492 0.003 1 416 83 83 GLN CA C 55.359 0.056 1 417 83 83 GLN CB C 30.850 0.018 1 418 83 83 GLN N N 118.035 0.013 1 419 83 83 GLN NE2 N 112.974 0.01 1 420 84 84 MET H H 8.453 0.003 1 421 84 84 MET C C 175.277 0.013 1 422 84 84 MET CA C 52.969 0.097 1 423 84 84 MET CB C 32.339 0.173 1 424 84 84 MET N N 119.849 0.116 1 425 85 85 LEU H H 8.561 0.006 1 426 85 85 LEU C C 173.675 . 1 427 85 85 LEU CA C 51.614 . 1 428 85 85 LEU CB C 45.692 . 1 429 85 85 LEU N N 124.408 0.029 1 430 86 86 PRO C C 178.522 0.021 1 431 86 86 PRO CA C 62.871 0.009 1 432 86 86 PRO CB C 32.764 0.015 1 433 87 87 ILE H H 9.014 0.012 1 434 87 87 ILE C C 175.719 0.015 1 435 87 87 ILE CA C 64.118 0.185 1 436 87 87 ILE CB C 37.651 0.146 1 437 87 87 ILE N N 126.665 0.069 1 438 88 88 ASP H H 7.761 0.005 1 439 88 88 ASP C C 178.425 0.022 1 440 88 88 ASP CA C 58.573 0.019 1 441 88 88 ASP CB C 42.189 0.027 1 442 88 88 ASP N N 119.685 0.218 1 443 89 89 GLU H H 7.146 0.006 1 444 89 89 GLU C C 178.231 0.01 1 445 89 89 GLU CA C 58.934 0.064 1 446 89 89 GLU CB C 29.859 0.033 1 447 89 89 GLU N N 117.099 0.026 1 448 90 90 ILE H H 7.762 0.006 1 449 90 90 ILE C C 178.081 0.022 1 450 90 90 ILE CA C 66.383 0.092 1 451 90 90 ILE CB C 37.868 0.076 1 452 90 90 ILE N N 120.915 0.048 1 453 91 91 PHE H H 8.135 0.004 1 454 91 91 PHE C C 178.835 0.01 1 455 91 91 PHE CA C 59.990 0.096 1 456 91 91 PHE CB C 38.707 0.082 1 457 91 91 PHE N N 116.381 0.019 1 458 92 92 GLU H H 8.684 0.002 1 459 92 92 GLU C C 178.613 0.015 1 460 92 92 GLU CA C 60.031 0.081 1 461 92 92 GLU CB C 29.828 0.019 1 462 92 92 GLU N N 121.391 0.02 1 463 93 93 ARG H H 8.372 0.002 1 464 93 93 ARG C C 174.567 0.004 1 465 93 93 ARG CA C 56.453 0.052 1 466 93 93 ARG CB C 30.458 0.048 1 467 93 93 ARG N N 114.540 0.08 1 468 94 94 GLU H H 7.577 0.005 1 469 94 94 GLU C C 175.740 0.014 1 470 94 94 GLU CA C 56.658 0.065 1 471 94 94 GLU CB C 26.897 0.018 1 472 94 94 GLU N N 116.374 0.047 1 473 95 95 LEU H H 8.081 0.006 1 474 95 95 LEU C C 175.327 0.018 1 475 95 95 LEU CA C 53.499 0.056 1 476 95 95 LEU CB C 42.923 0.045 1 477 95 95 LEU N N 117.341 0.029 1 478 96 96 ASP H H 8.161 0.021 1 479 96 96 ASP C C 177.025 0.029 1 480 96 96 ASP CA C 54.278 0.127 1 481 96 96 ASP CB C 43.416 0.056 1 482 96 96 ASP N N 117.181 0.259 1 483 97 97 LEU H H 9.007 0.006 1 484 97 97 LEU C C 176.764 0.021 1 485 97 97 LEU CA C 55.897 0.086 1 486 97 97 LEU CB C 43.245 0.071 1 487 97 97 LEU N N 124.013 0.043 1 488 98 98 MET H H 8.079 0.004 1 489 98 98 MET C C 175.513 0.012 1 490 98 98 MET CA C 55.620 0.141 1 491 98 98 MET CB C 34.699 0.024 1 492 98 98 MET N N 120.188 0.018 1 493 99 99 ARG H H 7.995 0.007 1 494 99 99 ARG C C 175.545 0.02 1 495 99 99 ARG CA C 54.643 0.119 1 496 99 99 ARG CB C 32.530 0.065 1 497 99 99 ARG N N 123.430 0.05 1 498 100 100 VAL H H 8.841 0.004 1 499 100 100 VAL C C 175.895 0.009 1 500 100 100 VAL CA C 62.260 0.049 1 501 100 100 VAL CB C 32.551 0.07 1 502 100 100 VAL N N 120.824 0.245 1 503 101 101 ASP H H 8.713 0.003 1 504 101 101 ASP C C 174.127 0.012 1 505 101 101 ASP CA C 55.188 0.087 1 506 101 101 ASP CB C 40.085 0.048 1 507 101 101 ASP N N 121.300 0.035 1 508 102 102 ASN H H 7.334 0.005 1 509 102 102 ASN C C 172.964 0.002 1 510 102 102 ASN CA C 51.763 0.068 1 511 102 102 ASN CB C 42.418 0.042 1 512 102 102 ASN N N 114.786 0.01 1 513 103 103 LEU H H 8.202 0.004 1 514 103 103 LEU C C 175.513 . 1 515 103 103 LEU CA C 52.430 . 1 516 103 103 LEU CB C 44.346 . 1 517 103 103 LEU N N 120.758 0.032 1 518 104 104 PRO C C 176.948 0.007 1 519 104 104 PRO CA C 62.931 0.08 1 520 104 104 PRO CB C 35.190 0.011 1 521 105 105 ASN H H 8.903 0.002 1 522 105 105 ASN C C 173.070 0.005 1 523 105 105 ASN CA C 54.228 0.285 1 524 105 105 ASN CB C 38.277 0.116 1 525 105 105 ASN N N 120.963 0.022 1 526 106 106 MET H H 7.309 0.005 1 527 106 106 MET C C 173.987 0.005 1 528 106 106 MET CA C 54.089 0.133 1 529 106 106 MET CB C 34.771 0.045 1 530 106 106 MET N N 114.920 0.017 1 531 107 107 ILE H H 8.304 0.004 1 532 107 107 ILE C C 171.668 0.008 1 533 107 107 ILE CA C 60.678 0.082 1 534 107 107 ILE CB C 41.797 0.094 1 535 107 107 ILE N N 120.259 0.033 1 536 108 108 LYS H H 8.326 0.004 1 537 108 108 LYS C C 176.312 0.015 1 538 108 108 LYS CA C 55.518 0.087 1 539 108 108 LYS CB C 35.438 0.05 1 540 108 108 LYS N N 124.231 0.019 1 541 109 109 ILE H H 9.834 0.002 1 542 109 109 ILE C C 175.330 0.005 1 543 109 109 ILE CA C 62.787 0.088 1 544 109 109 ILE CB C 38.849 0.091 1 545 109 109 ILE N N 121.239 0.035 1 546 110 110 ALA H H 9.523 0.002 1 547 110 110 ALA C C 178.349 0.019 1 548 110 110 ALA CA C 54.460 0.075 1 549 110 110 ALA CB C 21.134 0.023 1 550 110 110 ALA N N 131.087 0.02 1 551 111 111 THR H H 8.024 0.005 1 552 111 111 THR C C 171.219 0.006 1 553 111 111 THR CA C 60.346 0.065 1 554 111 111 THR CB C 73.663 0.052 1 555 111 111 THR N N 106.504 0.034 1 556 112 112 ARG H H 8.273 0.003 1 557 112 112 ARG C C 174.795 0.006 1 558 112 112 ARG CA C 54.421 0.101 1 559 112 112 ARG CB C 33.742 0.066 1 560 112 112 ARG N N 121.395 0.034 1 561 113 113 LYS H H 8.767 0.006 1 562 113 113 LYS C C 174.683 0.002 1 563 113 113 LYS CA C 54.755 0.021 1 564 113 113 LYS CB C 36.473 0.06 1 565 113 113 LYS N N 126.620 0.048 1 566 114 114 TYR H H 8.973 0.001 1 567 114 114 TYR C C 175.021 0.008 1 568 114 114 TYR CA C 57.956 0.11 1 569 114 114 TYR CB C 38.295 0.029 1 570 114 114 TYR N N 125.960 0.013 1 571 115 115 LEU H H 8.001 0.004 1 572 115 115 LEU C C 176.767 0.014 1 573 115 115 LEU CA C 54.684 0.034 1 574 115 115 LEU CB C 42.914 0.04 1 575 115 115 LEU N N 127.270 0.036 1 576 116 116 GLY H H 5.784 0.008 1 577 116 116 GLY C C 171.801 0.009 1 578 116 116 GLY CA C 44.082 0.035 1 579 116 116 GLY N N 105.335 0.033 1 580 117 117 LYS H H 8.180 0.005 1 581 117 117 LYS C C 177.189 0.005 1 582 117 117 LYS CA C 55.889 0.058 1 583 117 117 LYS CB C 33.149 0.031 1 584 117 117 LYS N N 118.699 0.03 1 585 118 118 GLN H H 8.642 0.01 1 586 118 118 GLN C C 174.373 0.006 1 587 118 118 GLN CA C 53.897 0.037 1 588 118 118 GLN CB C 32.953 0.097 1 589 118 118 GLN N N 119.642 0.031 1 590 119 119 ASN H H 8.887 0.002 1 591 119 119 ASN HD21 H 6.773 . 1 592 119 119 ASN HD22 H 7.630 . 1 593 119 119 ASN C C 175.248 0.006 1 594 119 119 ASN CA C 54.816 0.107 1 595 119 119 ASN CB C 39.404 0.008 1 596 119 119 ASN N N 121.589 0.014 1 597 119 119 ASN ND2 N 113.285 0.054 1 598 120 120 VAL H H 8.172 0.005 1 599 120 120 VAL C C 175.476 0.032 1 600 120 120 VAL CA C 60.358 0.038 1 601 120 120 VAL CB C 35.101 0.064 1 602 120 120 VAL N N 117.047 0.029 1 603 121 121 TYR H H 8.942 0.006 1 604 121 121 TYR C C 174.319 0.023 1 605 121 121 TYR CA C 58.776 0.04 1 606 121 121 TYR CB C 45.474 0.04 1 607 121 121 TYR N N 115.946 0.031 1 608 122 122 ASP H H 9.674 0.003 1 609 122 122 ASP C C 173.917 0.005 1 610 122 122 ASP CA C 54.108 0.109 1 611 122 122 ASP CB C 45.791 0.029 1 612 122 122 ASP N N 120.209 0.042 1 613 123 123 ILE H H 7.923 0.013 1 614 123 123 ILE C C 174.317 0.002 1 615 123 123 ILE CA C 59.447 0.084 1 616 123 123 ILE CB C 42.620 0.094 1 617 123 123 ILE N N 111.469 0.044 1 618 124 124 GLY H H 8.270 0.003 1 619 124 124 GLY C C 172.761 0.0 1 620 124 124 GLY CA C 44.783 0.05 1 621 124 124 GLY N N 107.164 0.031 1 622 125 125 VAL H H 7.726 0.012 1 623 125 125 VAL C C 175.315 0.013 1 624 125 125 VAL CA C 59.789 0.003 1 625 125 125 VAL CB C 36.455 0.077 1 626 125 125 VAL N N 114.838 0.045 1 627 126 126 GLY H H 7.838 0.005 1 628 126 126 GLY C C 171.672 . 1 629 126 126 GLY CA C 44.476 . 1 630 126 126 GLY N N 109.525 0.034 1 631 130 130 ASN C C 171.623 . 1 632 130 130 ASN CA C 53.279 0.045 1 633 130 130 ASN CB C 41.137 0.104 1 634 131 131 PHE H H 8.422 0.004 1 635 131 131 PHE C C 174.114 0.008 1 636 131 131 PHE CA C 55.972 0.255 1 637 131 131 PHE CB C 40.166 0.056 1 638 131 131 PHE N N 111.964 0.05 1 639 132 132 ALA H H 8.472 0.002 1 640 132 132 ALA C C 178.786 0.017 1 641 132 132 ALA CA C 51.441 0.028 1 642 132 132 ALA CB C 19.885 0.029 1 643 132 132 ALA N N 121.510 0.132 1 644 133 133 LEU H H 9.309 0.005 1 645 133 133 LEU C C 177.813 0.007 1 646 133 133 LEU CA C 53.415 0.2 1 647 133 133 LEU CB C 45.410 0.044 1 648 133 133 LEU N N 122.089 0.022 1 649 134 134 LYS H H 7.886 0.005 1 650 134 134 LYS C C 176.617 . 1 651 134 134 LYS CA C 58.858 0.079 1 652 134 134 LYS CB C 33.474 0.053 1 653 134 134 LYS N N 119.498 0.012 1 654 135 135 ASN H H 8.858 0.005 1 655 135 135 ASN C C 174.411 0.033 1 656 135 135 ASN CA C 55.702 0.146 1 657 135 135 ASN CB C 37.522 0.051 1 658 135 135 ASN N N 118.394 0.043 1 659 136 136 GLY H H 8.429 0.005 1 660 136 136 GLY C C 173.908 0.005 1 661 136 136 GLY CA C 46.149 0.036 1 662 136 136 GLY N N 104.186 0.053 1 663 137 137 PHE H H 6.099 0.005 1 664 137 137 PHE C C 174.224 0.005 1 665 137 137 PHE CA C 57.426 0.102 1 666 137 137 PHE CB C 39.688 0.068 1 667 137 137 PHE N N 116.488 0.018 1 668 138 138 ILE H H 9.724 0.003 1 669 138 138 ILE C C 174.196 0.02 1 670 138 138 ILE CA C 58.324 0.175 1 671 138 138 ILE CB C 37.246 0.082 1 672 138 138 ILE N N 122.368 0.052 1 673 139 139 ALA H H 8.419 0.003 1 674 139 139 ALA C C 176.433 0.013 1 675 139 139 ALA CA C 49.362 0.046 1 676 139 139 ALA CB C 21.177 0.031 1 677 139 139 ALA N N 129.374 0.041 1 678 140 140 SER H H 7.528 0.005 1 679 140 140 SER C C 173.824 0.014 1 680 140 140 SER CA C 58.973 0.147 1 681 140 140 SER CB C 64.792 0.045 1 682 140 140 SER N N 112.114 0.02 1 683 141 141 ALA H H 8.080 0.002 1 684 141 141 ALA C C 176.736 0.014 1 685 141 141 ALA CA C 50.504 0.084 1 686 141 141 ALA CB C 22.633 0.013 1 687 141 141 ALA N N 127.831 0.04 1 688 142 142 CYS H H 8.494 0.006 1 689 142 142 CYS C C 174.493 0.029 1 690 142 142 CYS CA C 59.380 0.13 1 691 142 142 CYS CB C 28.023 0.011 1 692 142 142 CYS N N 119.082 0.026 1 693 143 143 GLY H H 8.331 0.007 1 694 143 143 GLY C C 172.783 0.011 1 695 143 143 GLY CA C 45.284 0.054 1 696 143 143 GLY N N 111.081 0.057 1 697 144 144 ASN H H 7.713 0.003 1 698 144 144 ASN C C 179.423 . 1 699 144 144 ASN CA C 54.693 . 1 700 144 144 ASN CB C 40.344 . 1 701 144 144 ASN N N 123.995 0.046 1 stop_ save_