data_26531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Eosinophil-Derived Neurotoxin ; _BMRB_accession_number 26531 _BMRB_flat_file_name bmr26531.str _Entry_type original _Submission_date 2015-03-08 _Accession_date 2015-03-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'RNase 2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gagne Donald . . 2 Charest Laurie-Anne . . 3 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" 113 "13C chemical shifts" 261 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-22 update BMRB 'update entry citation' 2018-05-29 update author 'update assignments, etc.' 2015-04-10 original author 'original release' stop_ _Original_release_date 2015-03-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N backbone resonance assignment of the human eosinophil-derived neurotoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28271277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gagne Donald . . 2 Narayanan Chitra . . 3 Bafna Khushboo . . 4 Charest Laurie-Anne A. . 5 Agarwal Pratul K. . 6 Doucet Nicolas . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 143 _Page_last 149 _Year 2017 _Details . loop_ _Keyword Assignment Backbone Ribonuclease stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EDN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EDN $EDN 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_EDN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EDN _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function Anti-viral 'Ribonucleolytic catalysis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; KPPQFTWAQWFETQHINMTS QQCTNAMQVINNYQRRCKNQ NTFLLTTFANVVNVCGNPNM TCPSNKTRKNCHHSGSQVPL IHCNLTTPSPQNISNCRYAQ TPANMFYIVACDNRDQRRDP PQYPVVPVHLDRII ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PRO 3 PRO 4 GLN 5 PHE 6 THR 7 TRP 8 ALA 9 GLN 10 TRP 11 PHE 12 GLU 13 THR 14 GLN 15 HIS 16 ILE 17 ASN 18 MET 19 THR 20 SER 21 GLN 22 GLN 23 CYS 24 THR 25 ASN 26 ALA 27 MET 28 GLN 29 VAL 30 ILE 31 ASN 32 ASN 33 TYR 34 GLN 35 ARG 36 ARG 37 CYS 38 LYS 39 ASN 40 GLN 41 ASN 42 THR 43 PHE 44 LEU 45 LEU 46 THR 47 THR 48 PHE 49 ALA 50 ASN 51 VAL 52 VAL 53 ASN 54 VAL 55 CYS 56 GLY 57 ASN 58 PRO 59 ASN 60 MET 61 THR 62 CYS 63 PRO 64 SER 65 ASN 66 LYS 67 THR 68 ARG 69 LYS 70 ASN 71 CYS 72 HIS 73 HIS 74 SER 75 GLY 76 SER 77 GLN 78 VAL 79 PRO 80 LEU 81 ILE 82 HIS 83 CYS 84 ASN 85 LEU 86 THR 87 THR 88 PRO 89 SER 90 PRO 91 GLN 92 ASN 93 ILE 94 SER 95 ASN 96 CYS 97 ARG 98 TYR 99 ALA 100 GLN 101 THR 102 PRO 103 ALA 104 ASN 105 MET 106 PHE 107 TYR 108 ILE 109 VAL 110 ALA 111 CYS 112 ASP 113 ASN 114 ARG 115 ASP 116 GLN 117 ARG 118 ARG 119 ASP 120 PRO 121 PRO 122 GLN 123 TYR 124 PRO 125 VAL 126 VAL 127 PRO 128 VAL 129 HIS 130 LEU 131 ASP 132 ARG 133 ILE 134 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 P10153 EDN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EDN human 562 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 $EDN 'recombinant technology' . Escherichia coli . pET28a 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 $EDN . mM '[U-13C; U-15N]' 'ammonium acetate' 7.5 mM '[U-100% 15N]' Glucose 10 '% w/v' '[U-100% 13C]' 'sodium acetate' 15 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'version 2.4' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_2D_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC' _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' 15 . mM pH 5.0 . pH pressure 1 . atm temperature 273 . 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 glucose C 13 'methyl carbon' ppm 0 na direct . . . 0.251449530 na H 1 protons ppm 0 na direct . . . 1 '[15N] ammonium nitrate' N 15 nitrogen ppm 0 na direct . . . 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 $NMRView $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-1H NOESY' '3D CC(CO)NH' '2D HSQC' 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 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 3 3 PRO CA C 64.524 0.032 1 2 3 3 PRO CB C 31.794 0.071 1 3 4 4 GLN H H 9.060 0.001 1 4 4 4 GLN CA C 56.913 0.028 1 5 4 4 GLN CB C 27.063 0.065 1 6 4 4 GLN N N 116.135 0.036 1 7 5 5 PHE H H 7.220 0.002 1 8 5 5 PHE CA C 55.163 0.025 1 9 5 5 PHE CB C 42.120 0.057 1 10 5 5 PHE N N 119.873 0.052 1 11 6 6 THR H H 8.721 0.004 1 12 6 6 THR CA C 60.586 0.030 1 13 6 6 THR CB C 69.432 0.019 1 14 6 6 THR N N 112.806 0.036 1 15 7 7 TRP H H 8.619 0.002 1 16 7 7 TRP CA C 62.357 0.010 1 17 7 7 TRP CB C 29.337 0.120 1 18 7 7 TRP N N 121.915 0.041 1 19 8 8 ALA H H 10.053 0.003 1 20 8 8 ALA CA C 55.298 0.118 1 21 8 8 ALA CB C 19.022 0.051 1 22 8 8 ALA N N 125.379 0.056 1 23 9 9 GLN H H 8.222 0.002 1 24 9 9 GLN CA C 58.283 0.019 1 25 9 9 GLN CB C 28.744 0.070 1 26 9 9 GLN N N 118.269 0.093 1 27 10 10 TRP H H 9.079 0.001 1 28 10 10 TRP CA C 57.911 0.052 1 29 10 10 TRP CB C 31.643 0.124 1 30 10 10 TRP N N 123.797 0.014 1 31 11 11 PHE H H 9.138 0.002 1 32 11 11 PHE CA C 62.242 0.012 1 33 11 11 PHE CB C 39.123 0.084 1 34 11 11 PHE N N 123.789 0.027 1 35 12 12 GLU H H 8.644 0.002 1 36 12 12 GLU CA C 59.890 0.015 1 37 12 12 GLU CB C 29.751 0.042 1 38 12 12 GLU N N 121.317 0.118 1 39 13 13 THR H H 8.302 0.004 1 40 13 13 THR CA C 67.061 0.053 1 41 13 13 THR CB C 68.930 0.035 1 42 13 13 THR N N 118.190 0.021 1 43 14 14 GLN H H 7.499 0.002 1 44 14 14 GLN CA C 58.103 0.032 1 45 14 14 GLN CB C 30.689 0.032 1 46 14 14 GLN N N 113.257 0.057 1 47 15 15 HIS H H 7.642 0.004 1 48 15 15 HIS CA C 54.675 0.029 1 49 15 15 HIS CB C 30.299 0.111 1 50 15 15 HIS N N 105.920 0.031 1 51 16 16 ILE H H 7.779 0.001 1 52 16 16 ILE CA C 59.511 0.019 1 53 16 16 ILE CB C 38.754 0.070 1 54 16 16 ILE N N 117.773 0.012 1 55 17 17 ASN H H 8.160 0.001 1 56 17 17 ASN CA C 52.374 0.102 1 57 17 17 ASN CB C 36.953 0.034 1 58 17 17 ASN N N 120.112 0.032 1 59 18 18 MET H H 7.977 0.001 1 60 18 18 MET CA C 56.268 . 1 61 18 18 MET CB C 32.105 . 1 62 18 18 MET N N 125.547 0.025 1 63 19 19 THR CA C 64.201 0.050 1 64 19 19 THR CB C 69.491 0.065 1 65 19 19 THR CG2 C 21.906 . 1 66 20 20 SER H H 6.997 0.003 1 67 20 20 SER CA C 56.467 0.023 1 68 20 20 SER CB C 64.472 0.027 1 69 20 20 SER N N 113.222 0.073 1 70 21 21 GLN H H 8.342 0.001 1 71 21 21 GLN CA C 57.184 0.051 1 72 21 21 GLN CB C 28.796 0.105 1 73 21 21 GLN N N 120.067 0.013 1 74 22 22 GLN H H 7.947 0.003 1 75 22 22 GLN CA C 53.960 0.047 1 76 22 22 GLN CB C 30.083 0.070 1 77 22 22 GLN N N 116.154 0.035 1 78 23 23 CYS H H 9.550 0.004 1 79 23 23 CYS CA C 62.339 0.073 1 80 23 23 CYS CB C 41.273 0.095 1 81 23 23 CYS N N 123.761 0.041 1 82 24 24 THR H H 9.478 0.003 1 83 24 24 THR CA C 67.972 0.028 1 84 24 24 THR CB C 68.703 0.085 1 85 24 24 THR CG2 C 23.165 . 1 86 24 24 THR N N 117.024 0.052 1 87 25 25 ASN H H 7.041 0.002 1 88 25 25 ASN CA C 55.935 0.040 1 89 25 25 ASN CB C 38.350 0.091 1 90 25 25 ASN N N 117.115 0.026 1 91 26 26 ALA H H 8.476 0.003 1 92 26 26 ALA CA C 54.582 0.031 1 93 26 26 ALA CB C 19.899 0.111 1 94 26 26 ALA N N 122.739 0.062 1 95 27 27 MET H H 8.393 0.004 1 96 27 27 MET CA C 53.982 0.088 1 97 27 27 MET CB C 29.811 0.066 1 98 27 27 MET N N 111.838 0.048 1 99 28 28 GLN H H 7.311 0.002 1 100 28 28 GLN CA C 59.635 0.011 1 101 28 28 GLN CB C 28.013 0.073 1 102 28 28 GLN N N 118.781 0.029 1 103 29 29 VAL H H 7.303 0.011 1 104 29 29 VAL CA C 65.363 0.010 1 105 29 29 VAL CB C 32.408 0.075 1 106 29 29 VAL N N 115.789 0.035 1 107 30 30 ILE H H 6.398 0.001 1 108 30 30 ILE CA C 65.387 0.011 1 109 30 30 ILE CB C 40.181 0.069 1 110 30 30 ILE N N 118.933 0.037 1 111 31 31 ASN H H 8.736 0.002 1 112 31 31 ASN CA C 54.817 0.059 1 113 31 31 ASN CB C 37.971 0.055 1 114 31 31 ASN N N 118.945 0.045 1 115 32 32 ASN H H 8.285 0.002 1 116 32 32 ASN CA C 56.137 0.052 1 117 32 32 ASN CB C 38.418 0.027 1 118 32 32 ASN N N 118.309 0.059 1 119 33 33 TYR H H 7.534 0.003 1 120 33 33 TYR CA C 60.908 0.009 1 121 33 33 TYR CB C 39.148 0.017 1 122 33 33 TYR N N 116.236 0.018 1 123 34 34 GLN H H 7.928 0.007 1 124 34 34 GLN CA C 55.816 0.067 1 125 34 34 GLN CB C 30.200 0.060 1 126 34 34 GLN N N 114.364 0.070 1 127 35 35 ARG H H 8.283 0.003 1 128 35 35 ARG CA C 57.308 0.091 1 129 35 35 ARG CB C 27.325 0.052 1 130 35 35 ARG N N 115.458 0.042 1 131 36 36 ARG H H 7.803 0.001 1 132 36 36 ARG CA C 55.120 0.016 1 133 36 36 ARG CB C 32.824 0.078 1 134 36 36 ARG N N 115.367 0.021 1 135 37 37 CYS H H 9.073 0.001 1 136 37 37 CYS CA C 54.426 0.062 1 137 37 37 CYS CB C 40.695 0.037 1 138 37 37 CYS N N 118.617 0.011 1 139 38 38 LYS H H 8.611 0.002 1 140 38 38 LYS CA C 57.242 0.004 1 141 38 38 LYS CB C 33.141 0.060 1 142 38 38 LYS N N 125.620 0.027 1 143 39 39 ASN H H 9.356 0.003 1 144 39 39 ASN CA C 57.156 0.040 1 145 39 39 ASN CB C 38.606 0.051 1 146 39 39 ASN N N 125.892 0.039 1 147 40 40 GLN H H 7.890 0.001 1 148 40 40 GLN CA C 54.320 0.028 1 149 40 40 GLN CB C 32.102 0.014 1 150 40 40 GLN N N 113.667 0.037 1 151 41 41 ASN H H 8.400 0.005 1 152 41 41 ASN CA C 54.349 0.030 1 153 41 41 ASN CB C 44.261 0.062 1 154 41 41 ASN N N 115.511 0.044 1 155 42 42 THR H H 8.152 0.005 1 156 42 42 THR CA C 62.180 0.025 1 157 42 42 THR CB C 70.259 0.009 1 158 42 42 THR N N 123.210 0.063 1 159 43 43 PHE H H 9.311 0.001 1 160 43 43 PHE CA C 57.373 0.031 1 161 43 43 PHE CB C 41.546 0.058 1 162 43 43 PHE N N 126.810 0.056 1 163 44 44 LEU H H 9.185 0.004 1 164 44 44 LEU CA C 53.689 0.039 1 165 44 44 LEU CB C 43.169 0.050 1 166 44 44 LEU N N 123.003 0.052 1 167 45 45 LEU H H 8.968 0.002 1 168 45 45 LEU CA C 53.236 0.163 1 169 45 45 LEU CB C 37.119 0.088 1 170 45 45 LEU N N 128.219 0.043 1 171 46 46 THR H H 7.828 0.003 1 172 46 46 THR CA C 59.025 0.009 1 173 46 46 THR CB C 69.892 0.037 1 174 46 46 THR N N 115.507 0.047 1 175 47 47 THR H H 7.756 0.001 1 176 47 47 THR CA C 59.734 0.020 1 177 47 47 THR CB C 71.042 0.010 1 178 47 47 THR N N 109.995 0.043 1 179 48 48 PHE H H 9.481 0.002 1 180 48 48 PHE CA C 62.579 0.011 1 181 48 48 PHE CB C 39.609 0.104 1 182 48 48 PHE N N 122.991 0.040 1 183 49 49 ALA H H 8.675 0.005 1 184 49 49 ALA CA C 55.206 0.050 1 185 49 49 ALA CB C 18.398 0.087 1 186 49 49 ALA N N 118.832 0.035 1 187 50 50 ASN H H 7.805 0.003 1 188 50 50 ASN CA C 56.011 0.085 1 189 50 50 ASN CB C 37.929 0.069 1 190 50 50 ASN N N 117.492 0.048 1 191 51 51 VAL H H 7.562 0.005 1 192 51 51 VAL CA C 65.308 0.049 1 193 51 51 VAL CB C 30.956 0.104 1 194 51 51 VAL N N 122.249 0.065 1 195 52 52 VAL H H 8.002 0.002 1 196 52 52 VAL CA C 67.268 0.015 1 197 52 52 VAL CB C 30.663 0.126 1 198 52 52 VAL N N 119.720 0.060 1 199 53 53 ASN H H 7.496 0.001 1 200 53 53 ASN CA C 56.509 0.023 1 201 53 53 ASN CB C 38.117 0.057 1 202 53 53 ASN N N 117.473 0.046 1 203 54 54 VAL H H 7.470 0.001 1 204 54 54 VAL CA C 66.171 0.010 1 205 54 54 VAL CB C 30.667 0.033 1 206 54 54 VAL N N 123.829 0.026 1 207 55 55 CYS H H 7.573 0.003 1 208 55 55 CYS CA C 55.355 0.074 1 209 55 55 CYS CB C 38.348 0.052 1 210 55 55 CYS N N 116.467 0.070 1 211 56 56 GLY H H 7.375 0.002 1 212 56 56 GLY CA C 44.973 0.097 1 213 56 56 GLY N N 104.308 0.076 1 214 57 57 ASN H H 7.814 0.001 1 215 57 57 ASN CA C 51.986 . 1 216 57 57 ASN CB C 35.586 . 1 217 57 57 ASN N N 122.012 0.077 1 218 58 58 PRO CA C 64.744 0.022 1 219 58 58 PRO CB C 32.093 0.075 1 220 59 59 ASN H H 8.418 0.002 1 221 59 59 ASN CA C 54.026 0.031 1 222 59 59 ASN CB C 38.503 0.081 1 223 59 59 ASN N N 120.944 0.024 1 224 60 60 MET H H 8.494 0.001 1 225 60 60 MET CA C 53.774 0.048 1 226 60 60 MET CB C 36.462 0.069 1 227 60 60 MET N N 118.740 0.011 1 228 61 61 THR H H 8.395 0.002 1 229 61 61 THR CA C 63.475 0.021 1 230 61 61 THR CB C 69.320 0.034 1 231 61 61 THR N N 117.508 0.033 1 232 62 62 CYS H H 8.694 0.003 1 233 62 62 CYS CA C 52.610 . 1 234 62 62 CYS CB C 40.941 . 1 235 62 62 CYS N N 128.073 0.013 1 236 63 63 PRO CA C 65.008 0.008 1 237 63 63 PRO CB C 31.752 0.012 1 238 64 64 SER H H 9.445 0.002 1 239 64 64 SER CA C 59.834 0.030 1 240 64 64 SER CB C 62.944 0.011 1 241 64 64 SER N N 111.930 0.036 1 242 65 65 ASN H H 7.146 0.004 1 243 65 65 ASN CA C 53.167 0.041 1 244 65 65 ASN CB C 38.260 0.031 1 245 65 65 ASN N N 118.337 0.061 1 246 66 66 LYS H H 8.624 0.001 1 247 66 66 LYS CA C 58.302 0.020 1 248 66 66 LYS CB C 31.805 0.071 1 249 66 66 LYS N N 121.805 0.016 1 250 67 67 THR H H 7.858 0.001 1 251 67 67 THR CA C 62.729 0.006 1 252 67 67 THR CB C 69.367 0.032 1 253 67 67 THR N N 109.009 0.036 1 254 68 68 ARG H H 8.125 0.002 1 255 68 68 ARG CA C 54.656 0.068 1 256 68 68 ARG CB C 31.978 0.160 1 257 68 68 ARG N N 122.588 0.053 1 258 69 69 LYS H H 8.730 0.001 1 259 69 69 LYS CA C 54.397 0.103 1 260 69 69 LYS CB C 32.304 0.090 1 261 69 69 LYS N N 122.276 0.025 1 262 70 70 ASN H H 8.297 0.005 1 263 70 70 ASN CA C 52.007 0.060 1 264 70 70 ASN CB C 36.980 0.063 1 265 70 70 ASN N N 117.122 0.044 1 266 71 71 CYS H H 7.239 0.001 1 267 71 71 CYS CA C 60.350 0.036 1 268 71 71 CYS CB C 46.062 0.051 1 269 71 71 CYS N N 115.216 0.041 1 270 72 72 HIS H H 8.451 0.004 1 271 72 72 HIS CA C 55.057 . 1 272 72 72 HIS CB C 33.501 . 1 273 72 72 HIS N N 115.829 0.034 1 274 74 74 SER CA C 58.488 0.034 1 275 74 74 SER CB C 64.000 . 1 276 75 75 GLY H H 8.549 0.002 1 277 75 75 GLY CA C 45.376 0.007 1 278 75 75 GLY N N 111.086 0.022 1 279 76 76 SER H H 8.252 0.003 1 280 76 76 SER CA C 58.393 0.012 1 281 76 76 SER CB C 64.096 0.115 1 282 76 76 SER N N 115.527 0.045 1 283 77 77 GLN H H 8.031 0.001 1 284 77 77 GLN CA C 57.932 . 1 285 77 77 GLN CB C 33.857 . 1 286 77 77 GLN N N 127.884 0.023 1 287 79 79 PRO CA C 61.971 0.009 1 288 79 79 PRO CB C 31.704 0.046 1 289 80 80 LEU H H 9.160 0.004 1 290 80 80 LEU CA C 53.911 0.047 1 291 80 80 LEU CB C 45.752 0.033 1 292 80 80 LEU N N 118.255 0.054 1 293 81 81 ILE H H 9.239 0.004 1 294 81 81 ILE CA C 60.930 0.028 1 295 81 81 ILE CB C 42.075 0.100 1 296 81 81 ILE N N 119.977 0.034 1 297 82 82 HIS H H 8.914 0.002 1 298 82 82 HIS CA C 54.800 0.026 1 299 82 82 HIS CB C 30.843 0.079 1 300 82 82 HIS N N 125.695 0.021 1 301 83 83 CYS H H 8.926 0.003 1 302 83 83 CYS CA C 51.831 0.086 1 303 83 83 CYS CB C 38.776 0.067 1 304 83 83 CYS N N 124.117 0.022 1 305 84 84 ASN H H 9.002 0.004 1 306 84 84 ASN CA C 52.897 0.084 1 307 84 84 ASN CB C 42.208 0.033 1 308 84 84 ASN N N 121.904 0.025 1 309 85 85 LEU H H 8.891 0.002 1 310 85 85 LEU CA C 56.376 0.016 1 311 85 85 LEU CB C 42.881 0.089 1 312 85 85 LEU N N 128.680 0.068 1 313 86 86 THR H H 8.860 0.003 1 314 86 86 THR CA C 61.905 0.056 1 315 86 86 THR CB C 69.389 0.004 1 316 86 86 THR N N 119.140 0.035 1 317 87 87 THR H H 7.093 0.002 1 318 87 87 THR CA C 59.147 . 1 319 87 87 THR CB C 71.047 . 1 320 87 87 THR N N 116.779 0.065 1 321 88 88 PRO CA C 62.703 . 1 322 88 88 PRO CB C 32.633 . 1 323 89 89 SER H H 8.315 0.003 1 324 89 89 SER CA C 55.729 . 1 325 89 89 SER CB C 62.209 . 1 326 89 89 SER N N 113.705 0.052 1 327 90 90 PRO CA C 64.007 0.015 1 328 90 90 PRO CB C 32.181 0.097 1 329 90 90 PRO CG C 27.376 . 1 330 90 90 PRO CD C 49.990 . 1 331 91 91 GLN H H 8.613 0.002 1 332 91 91 GLN CA C 56.680 0.029 1 333 91 91 GLN CB C 29.059 0.114 1 334 91 91 GLN CG C 34.100 . 1 335 91 91 GLN N N 117.094 0.037 1 336 92 92 ASN H H 7.613 0.002 1 337 92 92 ASN CA C 52.550 0.052 1 338 92 92 ASN CB C 38.564 0.032 1 339 92 92 ASN N N 115.960 0.036 1 340 93 93 ILE H H 8.748 0.002 1 341 93 93 ILE CA C 64.087 0.089 1 342 93 93 ILE CB C 38.530 0.073 1 343 93 93 ILE N N 123.177 0.049 1 344 94 94 SER H H 8.338 0.004 1 345 94 94 SER CA C 60.856 0.074 1 346 94 94 SER CB C 62.922 0.066 1 347 94 94 SER N N 116.959 0.124 1 348 95 95 ASN H H 7.790 0.002 1 349 95 95 ASN CA C 52.520 0.058 1 350 95 95 ASN CB C 39.048 0.071 1 351 95 95 ASN N N 117.108 0.044 1 352 96 96 CYS H H 7.538 0.004 1 353 96 96 CYS CA C 55.999 0.067 1 354 96 96 CYS CB C 43.166 0.045 1 355 96 96 CYS N N 118.898 0.040 1 356 97 97 ARG H H 8.099 0.008 1 357 97 97 ARG CA C 55.055 . 1 358 97 97 ARG CB C 32.665 . 1 359 97 97 ARG N N 122.998 0.054 1 360 98 98 TYR CA C 57.377 0.016 1 361 98 98 TYR CB C 43.099 0.049 1 362 99 99 ALA H H 9.235 0.003 1 363 99 99 ALA CA C 51.051 0.050 1 364 99 99 ALA CB C 20.952 0.074 1 365 99 99 ALA N N 126.376 0.028 1 366 100 100 GLN H H 8.733 0.001 1 367 100 100 GLN CA C 55.070 0.039 1 368 100 100 GLN CB C 33.779 0.085 1 369 100 100 GLN N N 121.331 0.066 1 370 101 101 THR H H 8.866 0.002 1 371 101 101 THR CA C 59.415 . 1 372 101 101 THR CB C 72.266 . 1 373 101 101 THR N N 120.031 0.035 1 374 102 102 PRO CA C 61.681 0.022 1 375 102 102 PRO CB C 32.745 0.018 1 376 102 102 PRO CG C 26.290 . 1 377 102 102 PRO CD C 51.397 . 1 378 103 103 ALA H H 8.585 0.003 1 379 103 103 ALA CA C 52.090 0.028 1 380 103 103 ALA CB C 23.164 0.058 1 381 103 103 ALA N N 121.523 0.045 1 382 104 104 ASN H H 8.353 0.002 1 383 104 104 ASN CA C 52.859 0.052 1 384 104 104 ASN CB C 23.164 0.058 1 385 104 104 ASN N N 119.508 0.012 1 386 105 105 MET H H 8.226 0.002 1 387 105 105 MET CA C 54.872 0.043 1 388 105 105 MET CB C 29.154 0.061 1 389 105 105 MET N N 119.580 0.037 1 390 106 106 PHE H H 8.407 0.004 1 391 106 106 PHE CA C 54.980 . 1 392 106 106 PHE CB C 42.695 . 1 393 106 106 PHE N N 125.129 . 1 394 109 109 VAL CA C 58.018 0.001 1 395 109 109 VAL CB C 35.606 0.116 1 396 109 109 VAL CG1 C 19.977 . 1 397 109 109 VAL CG2 C 21.779 . 1 398 110 110 ALA H H 8.996 0.006 1 399 110 110 ALA CA C 50.808 0.021 1 400 110 110 ALA CB C 20.743 0.088 1 401 110 110 ALA N N 127.060 0.049 1 402 111 111 CYS H H 8.513 0.001 1 403 111 111 CYS CA C 54.956 0.046 1 404 111 111 CYS CB C 48.561 0.060 1 405 111 111 CYS N N 117.806 0.042 1 406 112 112 ASP H H 9.156 0.002 1 407 112 112 ASP CA C 52.200 0.052 1 408 112 112 ASP CB C 45.809 0.039 1 409 112 112 ASP N N 122.242 0.034 1 410 113 113 ASN H H 8.954 0.002 1 411 113 113 ASN CA C 54.085 0.062 1 412 113 113 ASN CB C 38.801 0.056 1 413 113 113 ASN N N 118.686 0.009 1 414 114 114 ARG H H 8.218 0.001 1 415 114 114 ARG CA C 55.482 0.060 1 416 114 114 ARG CB C 29.138 0.060 1 417 114 114 ARG N N 119.903 0.059 1 418 115 115 ASP H H 10.354 0.004 1 419 115 115 ASP CA C 54.712 0.037 1 420 115 115 ASP CB C 42.973 0.064 1 421 115 115 ASP N N 124.215 0.027 1 422 116 116 GLN H H 9.000 0.001 1 423 116 116 GLN CA C 58.430 0.020 1 424 116 116 GLN CB C 28.933 0.051 1 425 116 116 GLN N N 126.487 0.024 1 426 117 117 ARG H H 8.214 0.001 1 427 117 117 ARG CA C 57.205 0.029 1 428 117 117 ARG CB C 31.954 0.021 1 429 117 117 ARG N N 115.250 0.016 1 430 118 118 ARG H H 8.077 0.003 1 431 118 118 ARG CA C 57.221 0.029 1 432 118 118 ARG CB C 34.661 0.043 1 433 118 118 ARG N N 115.993 0.025 1 434 119 119 ASP H H 8.128 0.002 1 435 119 119 ASP CA C 53.419 . 1 436 119 119 ASP CB C 41.605 . 1 437 119 119 ASP N N 119.546 0.078 1 438 121 121 PRO CA C 63.928 0.024 1 439 121 121 PRO CB C 31.855 0.029 1 440 122 122 GLN H H 8.116 0.003 1 441 122 122 GLN CA C 58.452 0.024 1 442 122 122 GLN CB C 27.612 0.058 1 443 122 122 GLN N N 116.279 0.039 1 444 123 123 TYR H H 6.529 0.001 1 445 123 123 TYR CA C 51.980 . 1 446 123 123 TYR CB C 38.744 . 1 447 123 123 TYR N N 115.326 0.027 1 448 124 124 PRO CA C 65.124 0.023 1 449 124 124 PRO CB C 32.638 0.017 1 450 125 125 VAL H H 7.886 0.002 1 451 125 125 VAL CA C 61.546 0.016 1 452 125 125 VAL CB C 34.136 0.045 1 453 125 125 VAL N N 118.570 0.031 1 454 126 126 VAL H H 8.857 0.001 1 455 126 126 VAL CA C 56.687 . 1 456 126 126 VAL CB C 34.561 . 1 457 126 126 VAL N N 115.031 0.070 1 458 127 127 PRO CA C 61.516 0.007 1 459 127 127 PRO CB C 31.308 0.006 1 460 128 128 VAL H H 8.480 0.005 1 461 128 128 VAL CA C 60.799 0.102 1 462 128 128 VAL CB C 34.817 0.142 1 463 128 128 VAL N N 106.552 0.044 1 464 129 129 HIS H H 7.466 0.005 1 465 129 129 HIS CA C 56.160 0.072 1 466 129 129 HIS CB C 32.301 0.048 1 467 129 129 HIS N N 116.497 0.083 1 468 130 130 LEU H H 9.224 0.011 1 469 130 130 LEU CA C 54.473 0.143 1 470 130 130 LEU CB C 41.334 0.013 1 471 130 130 LEU N N 130.702 0.046 1 472 131 131 ASP H H 8.751 0.004 1 473 131 131 ASP CA C 57.672 0.030 1 474 131 131 ASP CB C 46.271 0.136 1 475 131 131 ASP N N 130.908 0.029 1 476 132 132 ARG H H 7.666 0.010 1 477 132 132 ARG CA C 55.290 0.058 1 478 132 132 ARG CB C 34.839 0.069 1 479 132 132 ARG N N 113.067 0.070 1 480 133 133 ILE H H 8.001 0.002 1 481 133 133 ILE CA C 60.259 0.037 1 482 133 133 ILE CB C 38.942 0.073 1 483 133 133 ILE N N 119.815 0.086 1 484 134 134 ILE H H 8.400 0.004 1 485 134 134 ILE CA C 63.130 . 1 486 134 134 ILE CB C 42.522 . 1 487 134 134 ILE N N 128.413 0.028 1 stop_ save_