data_27546 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Aotus trivirgatus Eosinophil-Derived Neurotoxin backbone assignment ; _BMRB_accession_number 27546 _BMRB_flat_file_name bmr27546.str _Entry_type original _Submission_date 2018-07-13 _Accession_date 2018-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone atom chemical shifts of the Eosinophil-Derived Neurotoxin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard David N. . 2 Doucet Nicolas . . 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" 254 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27542 'Macaca fascicularis ECP' 27544 'Pongo pygmaeus ECP' 27545 'Pongo abelii RNase 3' stop_ _Original_release_date 2018-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Aotus trivirgatus Eosinophil-Derived Neurotoxin backbone assignment ; _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 Bernard David N. . 2 Narayanan Chitra . . 3 Bafna Khushboo . . 4 Bhojane Purva P. . 5 Letourneau Myriam . . 6 Howell Elizabeth E. . 7 Agarwal Pratul K. . 8 Doucet Nicolas . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Aotus trivirgatus EDN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Aotus trivirgatus EDN' $AtEDN stop_ _System_molecular_weight 14857 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AtEDN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AtEDN _Molecular_mass 14857 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ribonuclease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; APQKFTRAQWFSIQHIQTTP LRCTNAMRAINKYQHRCKNQ NTFLHTTFAAVVNVCGNTNI TCPRNASLNNCHHSRVQVPL TYCNLTGPPTITNCVYSSTQ ANMFYVVACDNRDQRDPPQY PVVPVHLDTTI ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 GLN 4 LYS 5 PHE 6 THR 7 ARG 8 ALA 9 GLN 10 TRP 11 PHE 12 SER 13 ILE 14 GLN 15 HIS 16 ILE 17 GLN 18 THR 19 THR 20 PRO 21 LEU 22 ARG 23 CYS 24 THR 25 ASN 26 ALA 27 MET 28 ARG 29 ALA 30 ILE 31 ASN 32 LYS 33 TYR 34 GLN 35 HIS 36 ARG 37 CYS 38 LYS 39 ASN 40 GLN 41 ASN 42 THR 43 PHE 44 LEU 45 HIS 46 THR 47 THR 48 PHE 49 ALA 50 ALA 51 VAL 52 VAL 53 ASN 54 VAL 55 CYS 56 GLY 57 ASN 58 THR 59 ASN 60 ILE 61 THR 62 CYS 63 PRO 64 ARG 65 ASN 66 ALA 67 SER 68 LEU 69 ASN 70 ASN 71 CYS 72 HIS 73 HIS 74 SER 75 ARG 76 VAL 77 GLN 78 VAL 79 PRO 80 LEU 81 THR 82 TYR 83 CYS 84 ASN 85 LEU 86 THR 87 GLY 88 PRO 89 PRO 90 THR 91 ILE 92 THR 93 ASN 94 CYS 95 VAL 96 TYR 97 SER 98 SER 99 THR 100 GLN 101 ALA 102 ASN 103 MET 104 PHE 105 TYR 106 VAL 107 VAL 108 ALA 109 CYS 110 ASP 111 ASN 112 ARG 113 ASP 114 GLN 115 ARG 116 ASP 117 PRO 118 PRO 119 GLN 120 TYR 121 PRO 122 VAL 123 VAL 124 PRO 125 VAL 126 HIS 127 LEU 128 ASP 129 THR 130 THR 131 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP O18937 RNAS2_AOTTR . . . . . EMBL AAB71338.1 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AtEDN douroucouli 9505 Eukaryota Metazoa Aotus trivirgatus 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 $AtEDN 'recombinant technology' . Escherichia coli BL21(DE3) 'pJexpress 414' 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 $AtEDN 300 uM 100 500 '[U-99% 13C; U-99% 15N]' 'sodium acetate' 15 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Magnet belongs to the University of Guelph' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.015 . M pH 5.0 . 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 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_ _Software_label $CcpNmr stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '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 'Aotus trivirgatus EDN' _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 PRO CA C 62.8114 0.0402 1 2 2 2 PRO CB C 31.9223 0.0364 1 3 3 3 GLN H H 8.4963 0.0003 1 4 3 3 GLN CA C 56.5173 0.0291 1 5 3 3 GLN CB C 29.1070 0.0054 1 6 3 3 GLN N N 121.2471 0.0127 1 7 4 4 LYS H H 8.0698 0.0014 1 8 4 4 LYS CA C 56.4901 0.0216 1 9 4 4 LYS CB C 32.5521 0.0431 1 10 4 4 LYS N N 120.4163 0.0158 1 11 5 5 PHE H H 7.7025 0.0009 1 12 5 5 PHE CA C 56.5300 0.1136 1 13 5 5 PHE CB C 41.2418 0.1352 1 14 5 5 PHE N N 118.9073 0.0134 1 15 6 6 THR H H 8.8873 0.0005 1 16 6 6 THR CA C 61.0826 0.0605 1 17 6 6 THR CB C 69.2015 0.0145 1 18 6 6 THR N N 113.3960 0.0248 1 19 7 7 ARG H H 8.9255 0.0004 1 20 7 7 ARG CA C 61.0652 0.0238 1 21 7 7 ARG CB C 30.5710 0.0065 1 22 7 7 ARG N N 121.3996 0.0311 1 23 8 8 ALA H H 10.2864 0.0011 1 24 8 8 ALA CA C 55.0418 0.0364 1 25 8 8 ALA CB C 18.7958 0.0230 1 26 8 8 ALA N N 126.1230 0.0089 1 27 9 9 GLN H H 8.3505 0.0016 1 28 9 9 GLN CA C 58.7950 0.0488 1 29 9 9 GLN CB C 28.7695 0.0098 1 30 9 9 GLN N N 119.8936 0.0215 1 31 10 10 TRP H H 8.8665 0.0004 1 32 10 10 TRP HE1 H 9.9038 . 1 33 10 10 TRP CA C 58.6672 0.0544 1 34 10 10 TRP CB C 30.4748 0.0200 1 35 10 10 TRP N N 120.6691 0.0107 1 36 10 10 TRP NE1 N 128.9689 . 1 37 11 11 PHE H H 8.7619 0.0017 1 38 11 11 PHE CA C 62.1420 0.0287 1 39 11 11 PHE CB C 39.2048 0.0024 1 40 11 11 PHE N N 120.9646 0.0083 1 41 12 12 SER H H 8.1823 0.0011 1 42 12 12 SER CA C 62.1331 0.0279 1 43 12 12 SER CB C 63.1539 0.0843 1 44 12 12 SER N N 114.8824 0.0352 1 45 13 13 ILE H H 7.7997 0.0016 1 46 13 13 ILE CA C 64.7781 0.0425 1 47 13 13 ILE CB C 38.3786 0.0701 1 48 13 13 ILE N N 121.1155 0.0516 1 49 14 14 GLN H H 7.6998 0.0003 1 50 14 14 GLN CA C 58.1037 0.0490 1 51 14 14 GLN CB C 29.8767 0.0190 1 52 14 14 GLN N N 114.1160 0.0101 1 53 15 15 HIS H H 7.7286 0.0007 1 54 15 15 HIS CA C 54.8615 0.0189 1 55 15 15 HIS CB C 30.7899 0.0850 1 56 15 15 HIS N N 106.0338 0.0066 1 57 16 16 ILE H H 8.3772 0.0026 1 58 16 16 ILE CA C 60.0591 0.0616 1 59 16 16 ILE CB C 35.7846 0.0324 1 60 16 16 ILE N N 120.7954 0.0218 1 61 17 17 GLN H H 8.6247 0.0011 1 62 17 17 GLN CA C 53.4634 0.0352 1 63 17 17 GLN CB C 33.2368 0.0190 1 64 17 17 GLN N N 132.0521 0.0091 1 65 18 18 THR H H 9.0592 0.0006 1 66 18 18 THR CA C 67.6702 0.0409 1 67 18 18 THR CB C 68.9617 0.0080 1 68 18 18 THR N N 123.7082 0.0210 1 69 19 19 THR H H 7.6056 0.0012 1 70 19 19 THR CA C 59.0510 . 1 71 19 19 THR CB C 69.9882 . 1 72 19 19 THR N N 115.2627 0.0124 1 73 20 20 PRO CA C 63.8388 0.0418 1 74 20 20 PRO CB C 32.0374 0.0012 1 75 21 21 LEU H H 7.2992 0.0024 1 76 21 21 LEU CA C 52.2194 0.0119 1 77 21 21 LEU CB C 46.1493 0.0188 1 78 21 21 LEU N N 123.6000 0.0111 1 79 22 22 ARG H H 8.5552 0.0010 1 80 22 22 ARG CA C 56.3018 0.0333 1 81 22 22 ARG CB C 30.2392 0.0050 1 82 22 22 ARG N N 121.2015 0.0113 1 83 23 23 CYS H H 8.6989 0.0022 1 84 23 23 CYS CA C 61.7867 0.0565 1 85 23 23 CYS CB C 41.9758 0.0258 1 86 23 23 CYS N N 121.9073 0.0176 1 87 24 24 THR H H 9.1326 0.0020 1 88 24 24 THR CA C 67.6869 0.0554 1 89 24 24 THR CB C 68.7037 0.0685 1 90 24 24 THR N N 116.6340 0.0137 1 91 25 25 ASN H H 7.0820 0.0012 1 92 25 25 ASN CA C 55.9711 0.0041 1 93 25 25 ASN CB C 38.5117 0.0164 1 94 25 25 ASN N N 116.2095 0.0120 1 95 26 26 ALA H H 8.3301 0.0015 1 96 26 26 ALA CA C 54.5419 0.0459 1 97 26 26 ALA CB C 20.5856 0.0074 1 98 26 26 ALA N N 122.1019 0.0195 1 99 27 27 MET H H 8.5070 0.0006 1 100 27 27 MET CA C 54.5896 0.0370 1 101 27 27 MET CB C 29.8298 0.0602 1 102 27 27 MET N N 112.1082 0.0244 1 103 28 28 ARG H H 7.3080 0.0007 1 104 28 28 ARG CA C 59.8754 0.0360 1 105 28 28 ARG CB C 29.8402 0.0144 1 106 28 28 ARG N N 120.0348 0.0083 1 107 29 29 ALA H H 7.3650 0.0005 1 108 29 29 ALA CA C 54.4170 0.0174 1 109 29 29 ALA CB C 19.0045 0.0097 1 110 29 29 ALA N N 118.4345 0.0118 1 111 30 30 ILE H H 6.9047 0.0007 1 112 30 30 ILE CA C 63.1799 0.0198 1 113 30 30 ILE CB C 39.9237 0.0401 1 114 30 30 ILE N N 114.9729 0.0117 1 115 31 31 ASN H H 8.5368 0.0010 1 116 31 31 ASN CA C 55.0546 0.0345 1 117 31 31 ASN CB C 37.8585 0.0103 1 118 31 31 ASN N N 118.1827 0.0077 1 119 32 32 LYS H H 7.3374 0.0010 1 120 32 32 LYS CA C 58.5156 0.0001 1 121 32 32 LYS CB C 31.9994 0.0046 1 122 32 32 LYS N N 118.7883 0.0082 1 123 33 33 TYR H H 7.3551 0.0008 1 124 33 33 TYR CA C 58.3776 0.0553 1 125 33 33 TYR CB C 38.7674 0.0226 1 126 33 33 TYR N N 115.8111 0.0039 1 127 34 34 GLN H H 7.7640 0.0008 1 128 34 34 GLN CA C 54.1114 . 1 129 34 34 GLN CB C 31.6887 . 1 130 34 34 GLN N N 116.7552 0.0163 1 131 35 35 HIS CA C 56.6248 0.0211 1 132 35 35 HIS CB C 29.1278 0.0136 1 133 36 36 ARG H H 7.7301 0.0007 1 134 36 36 ARG CA C 54.4032 0.0425 1 135 36 36 ARG CB C 32.9566 0.0092 1 136 36 36 ARG N N 116.3233 0.0235 1 137 37 37 CYS H H 8.4279 0.0006 1 138 37 37 CYS CA C 55.0569 0.0356 1 139 37 37 CYS CB C 41.7328 0.0264 1 140 37 37 CYS N N 119.4216 0.0203 1 141 38 38 LYS H H 9.0076 0.0007 1 142 38 38 LYS CA C 57.3939 0.0230 1 143 38 38 LYS CB C 33.0120 0.0113 1 144 38 38 LYS N N 124.5013 0.0169 1 145 39 39 ASN H H 9.2132 0.0013 1 146 39 39 ASN CA C 57.1802 0.0701 1 147 39 39 ASN CB C 38.6186 0.0157 1 148 39 39 ASN N N 125.5900 0.0220 1 149 40 40 GLN H H 7.7681 0.0006 1 150 40 40 GLN CA C 54.3793 0.0536 1 151 40 40 GLN CB C 32.1876 0.0248 1 152 40 40 GLN N N 115.5553 0.0043 1 153 41 41 ASN H H 8.4456 0.0013 1 154 41 41 ASN CA C 54.3626 0.0419 1 155 41 41 ASN CB C 44.0720 0.0301 1 156 41 41 ASN N N 116.5937 0.0096 1 157 42 42 THR H H 7.5471 0.0016 1 158 42 42 THR CA C 61.7790 0.0771 1 159 42 42 THR CB C 69.9699 0.0471 1 160 42 42 THR N N 121.2941 0.0218 1 161 43 43 PHE H H 9.2918 0.0017 1 162 43 43 PHE CA C 56.6921 0.0177 1 163 43 43 PHE CB C 41.7871 0.0174 1 164 43 43 PHE N N 125.6633 0.0214 1 165 44 44 LEU H H 9.1973 0.0014 1 166 44 44 LEU CA C 53.7438 0.0117 1 167 44 44 LEU CB C 43.7444 0.0116 1 168 44 44 LEU N N 120.7478 0.0059 1 169 45 45 HIS H H 8.9023 0.0009 1 170 45 45 HIS CA C 53.0120 0.0688 1 171 45 45 HIS CB C 25.2454 0.0183 1 172 45 45 HIS N N 125.6462 0.0163 1 173 46 46 THR H H 7.0432 0.0006 1 174 46 46 THR CA C 58.5861 0.0338 1 175 46 46 THR CB C 68.5656 0.0342 1 176 46 46 THR N N 115.9601 0.0162 1 177 47 47 THR H H 8.2149 0.0015 1 178 47 47 THR CA C 59.3232 0.0092 1 179 47 47 THR CB C 71.6460 0.0299 1 180 47 47 THR N N 110.3546 0.0212 1 181 48 48 PHE H H 9.3518 0.0006 1 182 48 48 PHE CA C 62.8308 0.0437 1 183 48 48 PHE CB C 39.4175 0.0057 1 184 48 48 PHE N N 122.7253 0.0267 1 185 49 49 ALA H H 8.6629 0.0004 1 186 49 49 ALA CA C 55.1931 0.0258 1 187 49 49 ALA CB C 18.2904 0.0194 1 188 49 49 ALA N N 118.5614 0.0122 1 189 50 50 ALA H H 7.8497 0.0016 1 190 50 50 ALA CA C 55.2071 0.0318 1 191 50 50 ALA CB C 18.2263 0.0349 1 192 50 50 ALA N N 121.2001 0.0230 1 193 51 51 VAL H H 7.5260 0.0005 1 194 51 51 VAL CA C 65.1144 0.0086 1 195 51 51 VAL CB C 31.1945 0.0047 1 196 51 51 VAL N N 120.2813 0.0129 1 197 52 52 VAL H H 8.0970 0.0016 1 198 52 52 VAL CA C 67.4250 0.0584 1 199 52 52 VAL CB C 30.6628 0.0619 1 200 52 52 VAL N N 119.9333 0.0176 1 201 53 53 ASN H H 7.5050 0.0009 1 202 53 53 ASN CA C 56.7734 0.0664 1 203 53 53 ASN CB C 38.3267 0.1655 1 204 53 53 ASN N N 117.5371 0.0049 1 205 54 54 VAL H H 7.4043 0.0007 1 206 54 54 VAL CA C 66.7150 0.0274 1 207 54 54 VAL CB C 31.0457 0.0853 1 208 54 54 VAL N N 124.9921 0.0032 1 209 55 55 CYS H H 7.7920 0.0037 1 210 55 55 CYS CA C 55.2832 0.0474 1 211 55 55 CYS CB C 38.7605 0.0393 1 212 55 55 CYS N N 115.4830 0.0217 1 213 56 56 GLY H H 7.2668 0.0012 1 214 56 56 GLY CA C 45.0030 0.0173 1 215 56 56 GLY N N 103.8114 0.0175 1 216 57 57 ASN H H 7.8310 0.0007 1 217 57 57 ASN CA C 51.7688 0.0233 1 218 57 57 ASN CB C 37.9559 0.0172 1 219 57 57 ASN N N 120.5497 0.0255 1 220 58 58 THR H H 7.9454 0.0009 1 221 58 58 THR CA C 64.5550 0.0291 1 222 58 58 THR CB C 69.8762 0.0185 1 223 58 58 THR N N 115.2200 0.0166 1 224 59 59 ASN H H 8.4307 0.0010 1 225 59 59 ASN CA C 54.2806 . 1 226 59 59 ASN CB C 37.9298 0.0476 1 227 59 59 ASN N N 123.8792 0.0396 1 228 60 60 ILE H H 8.4697 0.0028 1 229 60 60 ILE CA C 58.9692 0.0222 1 230 60 60 ILE CB C 43.0206 0.0392 1 231 60 60 ILE N N 116.6225 0.0337 1 232 61 61 THR H H 8.0959 0.0014 1 233 61 61 THR CA C 63.4163 0.0478 1 234 61 61 THR CB C 69.6251 0.0090 1 235 61 61 THR N N 116.8842 0.0111 1 236 62 62 CYS H H 8.5465 0.0011 1 237 62 62 CYS CA C 53.0945 . 1 238 62 62 CYS CB C 40.8792 . 1 239 62 62 CYS N N 127.5718 0.0135 1 240 63 63 PRO CA C 65.4524 0.0684 1 241 63 63 PRO CB C 32.6696 0.0096 1 242 64 64 ARG H H 10.3317 0.0041 1 243 64 64 ARG CA C 55.2944 0.0479 1 244 64 64 ARG CB C 28.9111 0.0059 1 245 64 64 ARG N N 115.5600 0.0097 1 246 65 65 ASN H H 7.4734 0.0012 1 247 65 65 ASN CA C 53.0600 0.0613 1 248 65 65 ASN CB C 38.3254 0.0623 1 249 65 65 ASN N N 117.6446 0.0113 1 250 66 66 ALA H H 8.4548 0.0030 1 251 66 66 ALA CA C 54.2621 0.0329 1 252 66 66 ALA CB C 18.2093 0.0200 1 253 66 66 ALA N N 124.3350 0.0720 1 254 67 67 SER H H 7.9062 0.0005 1 255 67 67 SER CA C 59.6053 0.0116 1 256 67 67 SER CB C 63.4654 0.0207 1 257 67 67 SER N N 112.1272 0.0278 1 258 68 68 LEU H H 8.1194 0.0007 1 259 68 68 LEU CA C 54.1192 0.0634 1 260 68 68 LEU CB C 44.5406 0.0503 1 261 68 68 LEU N N 123.2543 0.0362 1 262 69 69 ASN H H 8.4498 0.0048 1 263 69 69 ASN CA C 51.9484 0.0284 1 264 69 69 ASN CB C 42.3261 0.0227 1 265 69 69 ASN N N 119.1026 0.0198 1 266 70 70 ASN H H 8.3832 0.0041 1 267 70 70 ASN CA C 52.0416 0.0257 1 268 70 70 ASN CB C 36.8693 0.0147 1 269 70 70 ASN N N 117.1218 0.0317 1 270 71 71 CYS H H 7.3709 0.0022 1 271 71 71 CYS CA C 60.2866 0.1093 1 272 71 71 CYS CB C 47.2124 0.0155 1 273 71 71 CYS N N 115.0006 0.0107 1 274 72 72 HIS H H 8.5306 0.0008 1 275 72 72 HIS CA C 55.4190 0.0301 1 276 72 72 HIS CB C 32.6213 0.0280 1 277 72 72 HIS N N 116.1842 0.0292 1 278 73 73 HIS H H 9.4919 0.0012 1 279 73 73 HIS CA C 56.2991 0.0707 1 280 73 73 HIS CB C 33.4579 0.0295 1 281 73 73 HIS N N 127.8599 0.0121 1 282 74 74 SER H H 8.6544 0.0016 1 283 74 74 SER CA C 61.6523 0.0201 1 284 74 74 SER CB C 62.8042 0.0956 1 285 74 74 SER N N 120.4001 0.0307 1 286 75 75 ARG H H 10.8575 0.0009 1 287 75 75 ARG CA C 59.9870 0.0562 1 288 75 75 ARG CB C 28.8963 0.0110 1 289 75 75 ARG N N 123.6458 0.0075 1 290 76 76 VAL H H 8.3533 0.0021 1 291 76 76 VAL CA C 59.8345 0.0409 1 292 76 76 VAL CB C 34.9914 0.0086 1 293 76 76 VAL N N 115.9697 0.0249 1 294 77 77 GLN H H 8.4232 0.0003 1 295 77 77 GLN CA C 55.1575 0.0613 1 296 77 77 GLN CB C 29.5233 0.0567 1 297 77 77 GLN N N 123.3246 0.0050 1 298 78 78 VAL H H 8.7576 0.0014 1 299 78 78 VAL CA C 57.7066 0.0766 1 300 78 78 VAL CB C 33.6708 0.1925 1 301 78 78 VAL N N 118.6297 0.0211 1 302 79 79 PRO CA C 62.0376 0.0255 1 303 79 79 PRO CB C 31.7406 0.0050 1 304 80 80 LEU H H 9.2390 0.0013 1 305 80 80 LEU CA C 54.1263 0.0199 1 306 80 80 LEU CB C 45.9985 0.0273 1 307 80 80 LEU N N 119.5912 0.0131 1 308 81 81 THR H H 8.8748 0.0012 1 309 81 81 THR CA C 62.5532 0.0236 1 310 81 81 THR CB C 73.1134 0.0063 1 311 81 81 THR N N 118.1216 0.0188 1 312 82 82 TYR H H 9.4258 0.0008 1 313 82 82 TYR CA C 56.1130 0.0373 1 314 82 82 TYR CB C 39.7034 0.0039 1 315 82 82 TYR N N 125.3455 0.0214 1 316 83 83 CYS H H 9.0492 0.0015 1 317 83 83 CYS CA C 51.6740 0.0178 1 318 83 83 CYS CB C 38.2148 0.0080 1 319 83 83 CYS N N 121.6881 0.0165 1 320 84 84 ASN H H 8.6280 0.0020 1 321 84 84 ASN CA C 52.8549 0.0175 1 322 84 84 ASN CB C 42.2088 0.0170 1 323 84 84 ASN N N 121.9403 0.0122 1 324 85 85 LEU H H 8.7547 0.0004 1 325 85 85 LEU CA C 56.3334 0.0473 1 326 85 85 LEU CB C 42.9088 0.0690 1 327 85 85 LEU N N 128.6971 0.0064 1 328 86 86 THR H H 8.7390 0.0013 1 329 86 86 THR CA C 60.7067 0.0182 1 330 86 86 THR CB C 70.0431 0.0505 1 331 86 86 THR N N 120.8524 0.0217 1 332 87 87 GLY H H 7.7448 0.0008 1 333 87 87 GLY CA C 44.2678 . 1 334 87 87 GLY N N 111.3802 0.0119 1 335 89 89 PRO CA C 63.5132 0.0372 1 336 89 89 PRO CB C 30.3625 0.0175 1 337 90 90 THR H H 7.6784 0.0007 1 338 90 90 THR CA C 60.5166 . 1 339 90 90 THR CB C 69.4461 . 1 340 90 90 THR N N 114.8034 0.0207 1 341 91 91 ILE CA C 61.3926 0.0310 1 342 91 91 ILE CB C 39.1875 0.0106 1 343 92 92 THR H H 7.6157 0.0010 1 344 92 92 THR CA C 62.4955 0.0317 1 345 92 92 THR CB C 69.2684 0.0195 1 346 92 92 THR N N 111.5287 0.0095 1 347 93 93 ASN H H 8.1321 0.0011 1 348 93 93 ASN CA C 53.1039 0.0281 1 349 93 93 ASN CB C 38.1498 0.0059 1 350 93 93 ASN N N 119.7170 0.0325 1 351 94 94 CYS H H 8.3189 0.0013 1 352 94 94 CYS CA C 54.8259 0.0079 1 353 94 94 CYS CB C 41.6452 0.0097 1 354 94 94 CYS N N 120.8605 0.0264 1 355 95 95 VAL H H 8.6231 0.0006 1 356 95 95 VAL CA C 62.7271 0.0447 1 357 95 95 VAL CB C 33.7961 0.0049 1 358 95 95 VAL N N 127.3764 0.0124 1 359 96 96 TYR H H 7.9417 0.0012 1 360 96 96 TYR CA C 57.1003 0.0292 1 361 96 96 TYR CB C 44.0539 0.0233 1 362 96 96 TYR N N 121.2415 0.0150 1 363 97 97 SER H H 9.5151 0.0004 1 364 97 97 SER CA C 56.9648 0.0103 1 365 97 97 SER CB C 65.2962 0.0443 1 366 97 97 SER N N 118.1951 0.0077 1 367 98 98 SER H H 8.6942 0.0015 1 368 98 98 SER CA C 57.2403 0.0573 1 369 98 98 SER CB C 66.3378 0.0378 1 370 98 98 SER N N 116.8710 0.0087 1 371 99 99 THR H H 8.9331 0.0010 1 372 99 99 THR CA C 62.1653 0.0655 1 373 99 99 THR CB C 72.0283 0.0518 1 374 99 99 THR N N 120.6825 0.0129 1 375 100 100 GLN H H 8.9055 0.0003 1 376 100 100 GLN CA C 55.2478 0.0597 1 377 100 100 GLN CB C 30.6957 0.0114 1 378 100 100 GLN N N 125.4921 0.0242 1 379 101 101 ALA H H 8.5483 0.0014 1 380 101 101 ALA CA C 51.6827 0.0227 1 381 101 101 ALA CB C 22.9999 0.0182 1 382 101 101 ALA N N 123.8319 0.0160 1 383 102 102 ASN H H 8.3788 0.0016 1 384 102 102 ASN CA C 52.6649 0.0781 1 385 102 102 ASN CB C 39.5725 0.0304 1 386 102 102 ASN N N 119.6344 0.0132 1 387 103 103 MET H H 8.3081 0.0009 1 388 103 103 MET CA C 53.8917 0.0453 1 389 103 103 MET CB C 37.9747 0.0165 1 390 103 103 MET N N 119.0562 0.0171 1 391 104 104 PHE H H 8.6703 0.0013 1 392 104 104 PHE CA C 57.7208 0.0375 1 393 104 104 PHE CB C 39.6619 0.0614 1 394 104 104 PHE N N 118.6947 0.0231 1 395 105 105 TYR H H 8.3890 0.0011 1 396 105 105 TYR CA C 55.5133 0.0421 1 397 105 105 TYR CB C 42.2894 0.0333 1 398 105 105 TYR N N 113.9282 0.0209 1 399 106 106 VAL H H 8.3065 0.0021 1 400 106 106 VAL CA C 60.4132 0.0294 1 401 106 106 VAL CB C 34.2097 0.0641 1 402 106 106 VAL N N 117.6898 0.0564 1 403 107 107 VAL H H 8.7291 0.0033 1 404 107 107 VAL CA C 58.0122 0.0422 1 405 107 107 VAL CB C 35.5231 0.0220 1 406 107 107 VAL N N 120.9226 0.0349 1 407 108 108 ALA H H 9.0946 0.0027 1 408 108 108 ALA CA C 50.9733 0.0433 1 409 108 108 ALA CB C 20.3316 0.0234 1 410 108 108 ALA N N 126.7011 0.0284 1 411 109 109 CYS H H 8.4601 0.0025 1 412 109 109 CYS CA C 54.8536 0.0448 1 413 109 109 CYS CB C 48.1668 0.0426 1 414 109 109 CYS N N 118.1831 0.0162 1 415 110 110 ASP H H 9.1290 0.0019 1 416 110 110 ASP CA C 52.0950 0.0240 1 417 110 110 ASP CB C 45.8154 0.0157 1 418 110 110 ASP N N 121.7104 0.0277 1 419 111 111 ASN H H 8.9867 0.0006 1 420 111 111 ASN CA C 54.0903 0.0484 1 421 111 111 ASN CB C 38.8055 0.0277 1 422 111 111 ASN N N 118.7219 0.0148 1 423 112 112 ARG H H 8.1906 0.0011 1 424 112 112 ARG CA C 56.1730 0.0346 1 425 112 112 ARG CB C 29.4259 0.0166 1 426 112 112 ARG N N 119.0969 0.0253 1 427 113 113 ASP H H 9.4836 0.0006 1 428 113 113 ASP CA C 53.4467 0.0302 1 429 113 113 ASP CB C 44.4398 0.0346 1 430 113 113 ASP N N 124.0790 0.0222 1 431 114 114 GLN H H 8.7890 0.0010 1 432 114 114 GLN CA C 59.0818 0.0403 1 433 114 114 GLN CB C 28.5218 0.0071 1 434 114 114 GLN N N 124.9826 0.0183 1 435 115 115 ARG H H 9.4079 0.0003 1 436 115 115 ARG CA C 56.6955 0.0375 1 437 115 115 ARG CB C 30.4968 0.0171 1 438 115 115 ARG N N 115.5160 0.0067 1 439 116 116 ASP H H 7.8701 0.0012 1 440 116 116 ASP CA C 54.4743 . 1 441 116 116 ASP CB C 40.8144 . 1 442 116 116 ASP N N 120.9178 0.0111 1 443 118 118 PRO CA C 64.1082 0.0462 1 444 118 118 PRO CB C 31.8502 0.0313 1 445 119 119 GLN H H 8.3042 0.0007 1 446 119 119 GLN CA C 58.0876 0.0503 1 447 119 119 GLN CB C 27.5583 0.0111 1 448 119 119 GLN N N 116.1094 0.0113 1 449 120 120 TYR H H 6.7143 0.0011 1 450 120 120 TYR CA C 52.0836 . 1 451 120 120 TYR CB C 38.5191 . 1 452 120 120 TYR N N 117.0479 0.0059 1 453 121 121 PRO CA C 64.9665 0.0323 1 454 121 121 PRO CB C 32.5519 0.0115 1 455 122 122 VAL H H 7.8686 0.0003 1 456 122 122 VAL CA C 61.3136 0.0051 1 457 122 122 VAL CB C 34.2766 0.0279 1 458 122 122 VAL N N 118.1379 0.0087 1 459 123 123 VAL H H 8.8365 0.0010 1 460 123 123 VAL CA C 56.6990 . 1 461 123 123 VAL CB C 34.4327 . 1 462 123 123 VAL N N 114.2789 0.0077 1 463 124 124 PRO CA C 61.5491 0.0433 1 464 124 124 PRO CB C 31.3602 0.0321 1 465 125 125 VAL H H 8.4083 0.0017 1 466 125 125 VAL CA C 60.3124 0.0397 1 467 125 125 VAL CB C 34.8983 0.0127 1 468 125 125 VAL N N 105.2019 0.0188 1 469 126 126 HIS H H 7.5194 0.0019 1 470 126 126 HIS CA C 56.3791 0.0412 1 471 126 126 HIS CB C 32.9224 0.0155 1 472 126 126 HIS N N 119.0523 0.0138 1 473 127 127 LEU H H 9.1187 0.0036 1 474 127 127 LEU CA C 54.1219 0.0351 1 475 127 127 LEU CB C 41.1725 0.0420 1 476 127 127 LEU N N 130.7065 0.0229 1 477 128 128 ASP H H 8.7297 0.0020 1 478 128 128 ASP CA C 58.1202 0.0525 1 479 128 128 ASP CB C 46.2179 0.0583 1 480 128 128 ASP N N 130.0760 0.0166 1 481 129 129 THR H H 7.4649 0.0015 1 482 129 129 THR CA C 60.7933 0.0143 1 483 129 129 THR CB C 68.9012 0.0123 1 484 129 129 THR N N 105.5514 0.0332 1 485 130 130 THR H H 7.8884 0.0019 1 486 130 130 THR CA C 59.9314 0.0638 1 487 130 130 THR CB C 71.4302 0.1042 1 488 130 130 THR N N 112.8559 0.0273 1 489 131 131 ILE H H 8.5037 0.0013 1 490 131 131 ILE CA C 63.4181 0.0916 1 491 131 131 ILE CB C 42.6968 0.1153 1 492 131 131 ILE N N 126.4296 0.0106 1 stop_ save_