data_30372 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of U-SLPTX15-Sm2a ; _BMRB_accession_number 30372 _BMRB_flat_file_name bmr30372.str _Entry_type original _Submission_date 2017-11-09 _Accession_date 2017-11-21 _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 Harvey P. J. . 2 Craik D. J. . 3 Durek T. . . 4 Dash T. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 "13C chemical shifts" 115 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-06 original BMRB . stop_ _Original_release_date 2017-11-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The origin of defense: centipede toxin structure reveals a pre-eukaryotic origin of the CSab defensin superfamily ; _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 Dash T. J. . 2 Shafee T. . . 3 Harvey P. J. . 4 Julius D. . . 5 Vetter I. . . 6 Peigneur S. . . 7 Tytgat J. . . 8 Anderson M. . . 9 Craik D. J. . 10 Durek T. . . 11 Undheim E. B. . stop_ _Journal_abbreviation . _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 'Sm2a toxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6007.699 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; EETEEPIRHAKKNPSEGECK KACADAFANGDQSKIAKAEN FKDYYCNCHIIIH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLU 3 THR 4 GLU 5 GLU 6 PRO 7 ILE 8 ARG 9 HIS 10 ALA 11 LYS 12 LYS 13 ASN 14 PRO 15 SER 16 GLU 17 GLY 18 GLU 19 CYS 20 LYS 21 LYS 22 ALA 23 CYS 24 ALA 25 ASP 26 ALA 27 PHE 28 ALA 29 ASN 30 GLY 31 ASP 32 GLN 33 SER 34 LYS 35 ILE 36 ALA 37 LYS 38 ALA 39 GLU 40 ASN 41 PHE 42 LYS 43 ASP 44 TYR 45 TYR 46 CYS 47 ASN 48 CYS 49 HIS 50 ILE 51 ILE 52 ILE 53 HIS 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 $entity_1 . . . . . . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM NA peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM NA peptide, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name MOLPROBITY _Version . loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ECOSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'no salt added' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H ECOSY' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLU HA H 4.065 0.003 1 2 1 1 GLU HB2 H 2.047 0.001 2 3 1 1 GLU HB3 H 2.050 0.003 2 4 1 1 GLU HG2 H 2.408 0.007 2 5 1 1 GLU HG3 H 2.282 0.006 2 6 1 1 GLU CA C 55.694 0.000 1 7 1 1 GLU CB C 30.462 0.000 1 8 1 1 GLU CG C 35.813 0.004 1 9 2 2 GLU H H 8.868 0.001 1 10 2 2 GLU HA H 5.520 0.002 1 11 2 2 GLU HB2 H 1.944 0.003 2 12 2 2 GLU HB3 H 1.787 0.003 2 13 2 2 GLU HG2 H 2.102 0.007 2 14 2 2 GLU HG3 H 2.029 0.003 2 15 2 2 GLU CB C 33.473 0.000 1 16 2 2 GLU CG C 35.763 0.000 1 17 2 2 GLU N N 122.721 0.000 1 18 3 3 THR H H 8.800 0.001 1 19 3 3 THR HA H 4.596 0.003 1 20 3 3 THR HB H 3.941 0.004 1 21 3 3 THR HG2 H 1.026 0.001 1 22 3 3 THR CA C 60.089 0.000 1 23 3 3 THR CB C 70.670 0.014 1 24 3 3 THR CG2 C 20.842 0.000 1 25 3 3 THR N N 116.169 0.000 1 26 4 4 GLU H H 8.039 0.002 1 27 4 4 GLU HA H 5.325 0.002 1 28 4 4 GLU HB2 H 1.726 0.001 2 29 4 4 GLU HB3 H 1.506 0.002 2 30 4 4 GLU HG2 H 1.226 0.000 2 31 4 4 GLU HG3 H 1.226 0.000 2 32 4 4 GLU CA C 54.299 0.000 1 33 4 4 GLU N N 122.878 0.000 1 34 5 5 GLU H H 8.286 0.003 1 35 5 5 GLU HA H 4.830 0.006 1 36 5 5 GLU HB2 H 1.586 0.000 2 37 5 5 GLU HB3 H 1.032 0.004 2 38 5 5 GLU HG2 H 1.828 0.006 2 39 5 5 GLU HG3 H 1.720 0.000 2 40 5 5 GLU N N 122.628 0.000 1 41 6 6 PRO HA H 5.908 0.003 1 42 6 6 PRO HB2 H 2.336 0.002 2 43 6 6 PRO HB3 H 2.147 0.007 2 44 6 6 PRO HG2 H 2.26 0.000 2 45 6 6 PRO HG3 H 2.26 0.000 2 46 6 6 PRO HD2 H 3.919 0.003 2 47 6 6 PRO HD3 H 3.732 0.004 2 48 6 6 PRO CA C 61.566 0.000 1 49 6 6 PRO CB C 33.558 0.046 1 50 6 6 PRO CG C 29.600 0.000 1 51 6 6 PRO CD C 50.402 0.014 1 52 7 7 ILE H H 9.384 0.002 1 53 7 7 ILE HA H 4.883 0.003 1 54 7 7 ILE HB H 1.998 0.001 1 55 7 7 ILE HG12 H 1.549 0.003 1 56 7 7 ILE HG13 H 1.212 0.002 1 57 7 7 ILE HG2 H 0.956 0.004 1 58 7 7 ILE HD1 H 0.823 0.001 1 59 7 7 ILE CA C 58.851 0.000 1 60 7 7 ILE CB C 42.804 0.023 1 61 7 7 ILE CG1 C 27.594 0.007 1 62 7 7 ILE CG2 C 14.384 0.000 1 63 7 7 ILE CD1 C 19.395 0.000 1 64 8 8 ARG H H 8.227 0.001 1 65 8 8 ARG HA H 4.081 0.003 1 66 8 8 ARG HB2 H 1.541 0.001 2 67 8 8 ARG HB3 H 1.390 0.001 2 68 8 8 ARG HG2 H 1.300 0.000 2 69 8 8 ARG HG3 H 1.300 0.000 2 70 8 8 ARG HD2 H 2.916 0.000 2 71 8 8 ARG HD3 H 2.916 0.000 2 72 8 8 ARG HE H 7.036 0.001 1 73 8 8 ARG CA C 55.469 0.000 1 74 8 8 ARG CB C 30.794 0.006 1 75 8 8 ARG CD C 42.880 0.000 1 76 8 8 ARG N N 126.762 0.000 1 77 9 9 HIS H H 9.162 0.003 1 78 9 9 HIS HA H 4.304 0.002 1 79 9 9 HIS HB2 H 2.988 0.007 2 80 9 9 HIS HB3 H 2.503 0.002 2 81 9 9 HIS HD2 H 6.657 0.003 1 82 9 9 HIS HE1 H 7.586 0.002 1 83 9 9 HIS CB C 35.186 0.032 1 84 9 9 HIS CD2 C 116.659 0.000 1 85 9 9 HIS CE1 C 136.934 0.000 1 86 9 9 HIS N N 129.165 0.000 1 87 10 10 ALA H H 7.561 0.002 1 88 10 10 ALA HA H 4.024 0.002 1 89 10 10 ALA HB H 1.273 0.001 1 90 10 10 ALA CA C 53.974 0.000 1 91 10 10 ALA CB C 19.350 0.001 1 92 10 10 ALA N N 126.502 0.000 1 93 11 11 LYS H H 11.246 0.003 1 94 11 11 LYS HA H 4.339 0.004 1 95 11 11 LYS HB2 H 1.668 0.000 2 96 11 11 LYS HB3 H 1.585 0.000 2 97 11 11 LYS HG2 H 1.375 0.000 2 98 11 11 LYS HG3 H 1.375 0.000 2 99 11 11 LYS HD2 H 2.917 0.000 2 100 11 11 LYS HD3 H 2.917 0.000 2 101 11 11 LYS N N 121.421 0.000 1 102 12 12 LYS H H 7.938 0.001 1 103 12 12 LYS HA H 2.135 0.003 1 104 12 12 LYS HB2 H 1.268 0.000 2 105 12 12 LYS HB3 H 1.268 0.000 2 106 12 12 LYS HG2 H 0.947 0.002 2 107 12 12 LYS HG3 H 0.515 0.002 2 108 12 12 LYS HD2 H 1.567 0.000 2 109 12 12 LYS HD3 H 1.501 0.000 2 110 12 12 LYS HE2 H 2.888 0.000 2 111 12 12 LYS HE3 H 2.888 0.000 2 112 12 12 LYS CA C 58.963 0.000 1 113 12 12 LYS CG C 24.618 0.005 1 114 12 12 LYS N N 120.147 0.000 1 115 13 13 ASN H H 8.120 0.001 1 116 13 13 ASN HA H 5.292 0.002 1 117 13 13 ASN HB2 H 2.563 0.003 2 118 13 13 ASN HB3 H 2.314 0.004 2 119 13 13 ASN HD21 H 7.654 0.004 2 120 13 13 ASN HD22 H 6.849 0.004 2 121 13 13 ASN CA C 50.431 0.000 1 122 13 13 ASN CB C 39.856 0.032 1 123 13 13 ASN N N 112.389 0.000 1 124 13 13 ASN ND2 N 111.941 0.030 1 125 14 14 PRO HA H 4.112 0.002 1 126 14 14 PRO HB2 H 1.542 0.002 2 127 14 14 PRO HB3 H 0.567 0.000 2 128 14 14 PRO HG2 H 1.368 0.008 2 129 14 14 PRO HG3 H 1.151 0.001 2 130 14 14 PRO HD2 H 3.232 0.003 2 131 14 14 PRO HD3 H 3.012 0.002 2 132 14 14 PRO CA C 61.628 0.000 1 133 14 14 PRO CD C 49.991 0.000 1 134 15 15 SER H H 9.116 0.006 1 135 15 15 SER HA H 4.349 0.001 1 136 15 15 SER HB2 H 4.345 0.000 2 137 15 15 SER HB3 H 3.981 0.004 2 138 15 15 SER CB C 65.661 0.004 1 139 16 16 GLU H H 9.102 0.002 1 140 16 16 GLU HA H 3.865 0.002 1 141 16 16 GLU HB2 H 2.136 0.002 2 142 16 16 GLU HB3 H 2.138 0.002 2 143 16 16 GLU HG2 H 2.603 0.001 2 144 16 16 GLU HG3 H 2.363 0.002 2 145 16 16 GLU CA C 60.714 0.000 1 146 16 16 GLU CB C 29.081 0.044 1 147 16 16 GLU CG C 36.413 0.010 1 148 17 17 GLY H H 8.734 0.001 1 149 17 17 GLY HA2 H 3.888 0.003 2 150 17 17 GLY HA3 H 3.770 0.002 2 151 17 17 GLY CA C 46.784 0.014 1 152 17 17 GLY N N 107.087 0.000 1 153 18 18 GLU H H 7.994 0.002 1 154 18 18 GLU HA H 4.034 0.002 1 155 18 18 GLU HB2 H 1.670 0.000 2 156 18 18 GLU HB3 H 1.670 0.000 2 157 18 18 GLU CA C 59.218 0.000 1 158 18 18 GLU N N 123.875 0.000 1 159 19 19 CYS H H 9.053 0.002 1 160 19 19 CYS HA H 4.744 0.001 1 161 19 19 CYS HB2 H 2.749 0.003 2 162 19 19 CYS HB3 H 2.916 0.006 2 163 19 19 CYS CB C 35.226 0.009 1 164 19 19 CYS N N 118.981 0.000 1 165 20 20 LYS H H 9.191 0.002 1 166 20 20 LYS HA H 3.528 0.002 1 167 20 20 LYS HB2 H 1.988 0.002 2 168 20 20 LYS HB3 H 1.872 0.002 2 169 20 20 LYS HG2 H 1.431 0.001 2 170 20 20 LYS HG3 H 1.382 0.001 2 171 20 20 LYS HD2 H 1.774 0.000 2 172 20 20 LYS HD3 H 1.713 0.000 2 173 20 20 LYS HE2 H 3.025 0.002 2 174 20 20 LYS HE3 H 2.907 0.004 2 175 20 20 LYS CA C 61.640 0.000 1 176 20 20 LYS CB C 31.735 0.000 1 177 20 20 LYS CG C 26.107 0.000 1 178 20 20 LYS N N 124.547 0.000 1 179 21 21 LYS H H 7.507 0.003 1 180 21 21 LYS HA H 3.882 0.002 1 181 21 21 LYS HB2 H 1.888 0.000 2 182 21 21 LYS HB3 H 1.888 0.000 2 183 21 21 LYS HG2 H 1.418 0.000 2 184 21 21 LYS HG3 H 1.418 0.000 2 185 21 21 LYS HD2 H 1.734 0.000 2 186 21 21 LYS HD3 H 1.618 0.000 2 187 21 21 LYS HE2 H 3.045 0.000 2 188 21 21 LYS HE3 H 2.990 0.000 2 189 21 21 LYS CA C 59.522 0.000 1 190 21 21 LYS CB C 32.597 0.000 1 191 21 21 LYS CG C 24.928 0.000 1 192 21 21 LYS CD C 28.440 0.004 1 193 21 21 LYS N N 118.642 0.000 1 194 22 22 ALA H H 8.045 0.004 1 195 22 22 ALA HA H 4.200 0.002 1 196 22 22 ALA HB H 1.685 0.001 1 197 22 22 ALA CA C 55.085 0.025 1 198 22 22 ALA CB C 18.509 0.017 1 199 22 22 ALA N N 120.988 0.000 1 200 23 23 CYS H H 9.140 0.002 1 201 23 23 CYS HA H 4.391 0.002 1 202 23 23 CYS HB2 H 3.330 0.002 2 203 23 23 CYS HB3 H 2.773 0.003 2 204 23 23 CYS CA C 58.041 0.000 1 205 23 23 CYS CB C 39.320 0.000 1 206 23 23 CYS N N 116.383 0.000 1 207 24 24 ALA H H 8.517 0.002 1 208 24 24 ALA HA H 3.833 0.003 1 209 24 24 ALA HB H 1.271 0.003 1 210 24 24 ALA CA C 54.872 0.024 1 211 24 24 ALA CB C 18.533 0.001 1 212 25 25 ASP H H 8.834 0.002 1 213 25 25 ASP HA H 4.156 0.002 1 214 25 25 ASP HB2 H 2.633 0.009 2 215 25 25 ASP HB3 H 2.617 0.020 2 216 25 25 ASP CA C 57.210 0.000 1 217 25 25 ASP N N 122.069 0.000 1 218 26 26 ALA H H 7.435 0.002 1 219 26 26 ALA HA H 4.016 0.001 1 220 26 26 ALA HB H 0.725 0.002 1 221 26 26 ALA CA C 54.270 0.016 1 222 26 26 ALA CB C 18.783 0.000 1 223 26 26 ALA N N 119.864 0.000 1 224 27 27 PHE H H 7.819 0.003 1 225 27 27 PHE HA H 5.061 0.002 1 226 27 27 PHE HB2 H 3.408 0.004 2 227 27 27 PHE HB3 H 2.518 0.001 2 228 27 27 PHE HD1 H 7.315 0.001 1 229 27 27 PHE HD2 H 7.315 0.001 1 230 27 27 PHE HE1 H 7.271 0.003 1 231 27 27 PHE HE2 H 7.271 0.003 1 232 27 27 PHE CA C 57.885 0.000 1 233 27 27 PHE CB C 41.859 0.010 1 234 27 27 PHE N N 111.289 0.000 1 235 28 28 ALA H H 8.197 0.002 1 236 28 28 ALA HA H 4.950 0.005 1 237 28 28 ALA HB H 1.407 0.001 1 238 28 28 ALA CA C 51.022 0.020 1 239 28 28 ALA CB C 20.808 0.027 1 240 28 28 ALA N N 122.503 0.000 1 241 29 29 ASN H H 9.400 0.002 1 242 29 29 ASN HA H 4.479 0.002 1 243 29 29 ASN HB2 H 3.115 0.002 2 244 29 29 ASN HB3 H 2.682 0.006 2 245 29 29 ASN HD21 H 7.575 0.003 2 246 29 29 ASN HD22 H 6.866 0.000 2 247 29 29 ASN CA C 54.509 0.000 1 248 29 29 ASN CB C 37.549 0.000 1 249 30 30 GLY H H 8.277 0.002 1 250 30 30 GLY HA2 H 4.296 0.003 2 251 30 30 GLY HA3 H 3.653 0.001 2 252 30 30 GLY CA C 44.886 0.020 1 253 30 30 GLY N N 103.584 0.000 1 254 31 31 ASP H H 7.678 0.002 1 255 31 31 ASP HA H 4.675 0.000 1 256 31 31 ASP HB2 H 3.235 0.001 2 257 31 31 ASP HB3 H 2.632 0.002 2 258 31 31 ASP CB C 39.868 0.000 1 259 31 31 ASP N N 120.076 0.000 1 260 32 32 GLN H H 8.811 0.002 1 261 32 32 GLN HA H 3.741 0.001 1 262 32 32 GLN HB2 H 2.182 0.001 2 263 32 32 GLN HB3 H 1.921 0.005 2 264 32 32 GLN HG2 H 2.504 0.001 2 265 32 32 GLN HG3 H 1.999 0.003 2 266 32 32 GLN HE21 H 7.740 0.001 2 267 32 32 GLN HE22 H 6.961 0.000 2 268 32 32 GLN CA C 58.925 0.000 1 269 32 32 GLN CB C 28.157 0.006 1 270 32 32 GLN CG C 35.220 0.015 1 271 32 32 GLN N N 124.851 0.000 1 272 33 33 SER H H 8.576 0.001 1 273 33 33 SER HA H 4.248 0.001 1 274 33 33 SER HB2 H 3.964 0.011 2 275 33 33 SER HB3 H 3.938 0.011 2 276 33 33 SER CA C 60.998 0.000 1 277 33 33 SER CB C 62.492 0.006 1 278 33 33 SER N N 115.827 0.000 1 279 34 34 LYS H H 7.145 0.003 1 280 34 34 LYS HA H 4.326 0.000 1 281 34 34 LYS HB2 H 2.212 0.000 2 282 34 34 LYS HB3 H 1.747 0.000 2 283 34 34 LYS HG2 H 1.494 0.001 2 284 34 34 LYS HG3 H 1.321 0.000 2 285 34 34 LYS HD2 H 1.589 0.000 2 286 34 34 LYS HD3 H 1.589 0.000 2 287 34 34 LYS HE2 H 2.941 0.000 2 288 34 34 LYS HE3 H 2.941 0.000 2 289 34 34 LYS CB C 31.965 0.001 1 290 34 34 LYS CG C 25.205 0.008 1 291 34 34 LYS N N 119.276 0.000 1 292 35 35 ILE H H 7.398 0.002 1 293 35 35 ILE HA H 4.677 0.003 1 294 35 35 ILE HB H 2.362 0.002 1 295 35 35 ILE HG12 H 1.657 0.002 1 296 35 35 ILE HG13 H 1.321 0.000 1 297 35 35 ILE HG2 H 0.857 0.002 1 298 35 35 ILE HD1 H 0.607 0.000 1 299 35 35 ILE CB C 34.937 0.007 1 300 35 35 ILE CG1 C 26.110 0.004 1 301 35 35 ILE CD1 C 9.930 0.000 1 302 35 35 ILE N N 118.990 0.000 1 303 36 36 ALA H H 8.494 0.002 1 304 36 36 ALA HA H 4.107 0.002 1 305 36 36 ALA HB H 1.276 0.001 1 306 36 36 ALA CA C 53.958 0.000 1 307 36 36 ALA CB C 18.998 0.002 1 308 36 36 ALA N N 129.811 0.000 1 309 37 37 LYS H H 7.464 0.002 1 310 37 37 LYS HA H 4.315 0.001 1 311 37 37 LYS HB2 H 1.582 0.004 2 312 37 37 LYS HB3 H 1.287 0.009 2 313 37 37 LYS HG2 H 1.163 0.001 2 314 37 37 LYS HG3 H 1.058 0.003 2 315 37 37 LYS HE2 H 2.650 0.000 2 316 37 37 LYS HE3 H 2.650 0.000 2 317 37 37 LYS CG C 24.331 0.001 1 318 37 37 LYS N N 113.544 0.000 1 319 38 38 ALA H H 8.759 0.001 1 320 38 38 ALA HA H 5.406 0.003 1 321 38 38 ALA HB H 1.262 0.002 1 322 38 38 ALA CA C 51.457 0.034 1 323 38 38 ALA CB C 23.467 0.002 1 324 38 38 ALA N N 126.695 0.000 1 325 39 39 GLU H H 8.013 0.002 1 326 39 39 GLU HA H 4.857 0.006 1 327 39 39 GLU HB2 H 2.295 0.000 2 328 39 39 GLU HB3 H 1.959 0.003 2 329 39 39 GLU HG2 H 2.344 0.000 2 330 39 39 GLU HG3 H 2.270 0.000 2 331 39 39 GLU CB C 32.257 0.000 1 332 39 39 GLU CG C 37.798 0.010 1 333 39 39 GLU N N 113.523 0.000 1 334 40 40 ASN H H 9.748 0.002 1 335 40 40 ASN HA H 5.663 0.004 1 336 40 40 ASN HB2 H 2.993 0.005 2 337 40 40 ASN HB3 H 2.814 0.003 2 338 40 40 ASN HD21 H 6.185 0.002 2 339 40 40 ASN HD22 H 8.151 0.002 2 340 40 40 ASN CA C 52.002 0.000 1 341 40 40 ASN CB C 38.736 0.034 1 342 40 40 ASN N N 124.944 0.000 1 343 41 41 PHE H H 7.639 0.002 1 344 41 41 PHE HA H 4.785 0.000 1 345 41 41 PHE HB2 H 3.432 0.003 2 346 41 41 PHE HB3 H 2.942 0.002 2 347 41 41 PHE HD1 H 7.191 0.008 1 348 41 41 PHE HD2 H 7.191 0.008 1 349 41 41 PHE HE1 H 7.081 0.001 1 350 41 41 PHE HE2 H 7.081 0.001 1 351 41 41 PHE CB C 39.857 0.001 1 352 41 41 PHE CD1 C 131.861 0.031 1 353 41 41 PHE CE2 C 130.064 0.012 1 354 41 41 PHE N N 123.644 0.000 1 355 42 42 LYS H H 7.411 0.002 1 356 42 42 LYS HA H 4.354 0.001 1 357 42 42 LYS HB2 H 1.475 0.000 2 358 42 42 LYS HB3 H 1.475 0.000 2 359 42 42 LYS HG2 H 0.820 0.001 2 360 42 42 LYS HG3 H 0.428 0.004 2 361 42 42 LYS HD2 H 1.176 0.000 2 362 42 42 LYS HD3 H 1.176 0.000 2 363 42 42 LYS CB C 34.903 0.000 1 364 42 42 LYS CG C 23.219 0.007 1 365 42 42 LYS CD C 29.345 0.003 1 366 42 42 LYS N N 118.417 0.000 1 367 43 43 ASP H H 8.518 0.002 1 368 43 43 ASP HA H 4.457 0.005 1 369 43 43 ASP HB2 H 2.617 0.007 2 370 43 43 ASP HB3 H 2.458 0.001 2 371 43 43 ASP CA C 56.007 0.000 1 372 43 43 ASP CB C 40.182 0.000 1 373 44 44 TYR H H 9.584 0.002 1 374 44 44 TYR HA H 4.540 0.002 1 375 44 44 TYR HB2 H 3.457 0.003 2 376 44 44 TYR HB3 H 3.291 0.006 2 377 44 44 TYR HD1 H 6.958 0.000 1 378 44 44 TYR HD2 H 6.958 0.000 1 379 44 44 TYR HE1 H 6.805 0.000 1 380 44 44 TYR HE2 H 6.805 0.000 1 381 44 44 TYR CA C 59.531 0.000 1 382 44 44 TYR CB C 34.988 0.000 1 383 44 44 TYR CD1 C 133.862 0.039 1 384 44 44 TYR CE2 C 117.525 0.000 1 385 44 44 TYR N N 113.350 0.000 1 386 45 45 TYR H H 8.251 0.003 1 387 45 45 TYR HA H 5.522 0.002 1 388 45 45 TYR HB2 H 2.781 0.002 2 389 45 45 TYR HB3 H 2.329 0.004 2 390 45 45 TYR HD1 H 7.208 0.009 1 391 45 45 TYR HD2 H 7.208 0.009 1 392 45 45 TYR HE1 H 6.807 0.000 1 393 45 45 TYR HE2 H 6.807 0.000 1 394 45 45 TYR CB C 44.564 0.011 1 395 45 45 TYR CD1 C 133.617 0.000 1 396 45 45 TYR CE2 C 117.482 0.000 1 397 45 45 TYR N N 114.569 0.000 1 398 46 46 CYS H H 9.394 0.003 1 399 46 46 CYS HA H 5.623 0.004 1 400 46 46 CYS HB2 H 2.897 0.001 2 401 46 46 CYS HB3 H 2.653 0.002 2 402 46 46 CYS CA C 53.417 0.000 1 403 47 47 ASN H H 9.777 0.002 1 404 47 47 ASN HA H 5.105 0.002 1 405 47 47 ASN HB2 H 2.767 0.003 2 406 47 47 ASN HB3 H 1.908 0.005 2 407 47 47 ASN HD21 H 6.963 0.000 2 408 47 47 ASN HD22 H 6.707 0.000 2 409 47 47 ASN CB C 39.011 0.002 1 410 47 47 ASN N N 121.440 0.000 1 411 48 48 CYS H H 8.390 0.002 1 412 48 48 CYS HA H 4.851 0.005 1 413 48 48 CYS HB2 H 3.398 0.002 2 414 48 48 CYS HB3 H 2.688 0.001 2 415 48 48 CYS CB C 38.739 0.006 1 416 48 48 CYS N N 124.002 0.000 1 417 49 49 HIS H H 8.598 0.002 1 418 49 49 HIS HA H 5.113 0.003 1 419 49 49 HIS HB2 H 3.346 0.004 2 420 49 49 HIS HB3 H 3.066 0.003 2 421 49 49 HIS HD2 H 6.865 0.002 1 422 49 49 HIS HE1 H 8.260 0.002 1 423 49 49 HIS CB C 27.760 0.014 1 424 49 49 HIS CD2 C 119.822 0.000 1 425 49 49 HIS CE1 C 135.338 0.000 1 426 49 49 HIS N N 122.409 0.000 1 427 50 50 ILE H H 9.108 0.002 1 428 50 50 ILE HA H 4.343 0.002 1 429 50 50 ILE HB H 1.587 0.002 1 430 50 50 ILE HG12 H 1.186 0.001 1 431 50 50 ILE HG13 H 0.580 0.004 1 432 50 50 ILE HG2 H 0.783 0.002 1 433 50 50 ILE HD1 H 0.252 0.003 1 434 50 50 ILE CB C 40.489 0.022 1 435 50 50 ILE CG1 C 28.407 0.001 1 436 50 50 ILE CD1 C 14.969 0.000 1 437 51 51 ILE H H 8.908 0.002 1 438 51 51 ILE HA H 4.175 0.003 1 439 51 51 ILE HB H 1.719 0.001 1 440 51 51 ILE HG12 H 1.054 0.000 1 441 51 51 ILE HG13 H 1.054 0.000 1 442 51 51 ILE HG2 H 0.855 0.001 1 443 51 51 ILE HD1 H 0.835 0.000 1 444 51 51 ILE CA C 62.140 0.000 1 445 51 51 ILE CB C 38.460 0.011 1 446 51 51 ILE CD1 C 12.928 0.000 1 447 51 51 ILE N N 127.007 0.000 1 448 52 52 ILE H H 8.317 0.001 1 449 52 52 ILE HA H 4.212 0.004 1 450 52 52 ILE HB H 1.686 0.001 1 451 52 52 ILE HG12 H 1.273 0.001 1 452 52 52 ILE HG13 H 0.979 0.003 1 453 52 52 ILE HG2 H 0.787 0.002 1 454 52 52 ILE HD1 H 0.699 0.002 1 455 52 52 ILE CA C 60.958 0.000 1 456 52 52 ILE CB C 38.995 0.014 1 457 52 52 ILE CD1 C 12.578 0.000 1 458 52 52 ILE N N 126.462 0.000 1 459 53 53 HIS H H 7.985 0.001 1 460 53 53 HIS HA H 4.420 0.003 1 461 53 53 HIS HB2 H 3.177 0.004 2 462 53 53 HIS HB3 H 3.122 0.001 2 463 53 53 HIS HD2 H 7.249 0.003 1 464 53 53 HIS HE1 H 8.459 0.013 1 465 53 53 HIS CA C 57.137 0.000 1 466 53 53 HIS CB C 30.428 0.029 1 467 53 53 HIS CE1 C 135.949 0.000 1 468 53 53 HIS N N 124.852 0.000 1 stop_ save_