data_34349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; [41-82]Gga-AvBD11 ; _BMRB_accession_number 34349 _BMRB_flat_file_name bmr34349.str _Entry_type original _Submission_date 2019-01-08 _Accession_date 2019-01-08 _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 Meudal H. . . 2 Loth K. . . 3 Delmas A. F. . 4 Landon C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 139 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-17 update BMRB 'update entry citation' 2019-12-13 original author 'original release' stop_ _Original_release_date 2019-12-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, function, and evolution of Gga-AvBD11, the archetype of a structural avian-double-beta-defensin family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31871151 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guyot N. . . 2 Meudal H. . . 3 Trapp S. . . 4 Iochmann S. . . 5 Silvestre A. . . 6 Jousset G. . . 7 Labas V. . . 8 Reverdiau P. . . 9 Loth K. . . 10 Herve V. . . 11 Aucagne V. . . 12 Delmas A. F. . 13 Rehault-Godbert S. . . 14 Landon C. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 1 _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 337 _Page_last 345 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gallinacin-11 _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 4788.552 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; DTTSDFHTCQDKGGHCVSPK IRCLEEQLGLCPLKRWTCCK EI ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 THR 3 THR 4 SER 5 ASP 6 PHE 7 HIS 8 THR 9 CYS 10 GLN 11 ASP 12 LYS 13 GLY 14 GLY 15 HIS 16 CYS 17 VAL 18 SER 19 PRO 20 LYS 21 ILE 22 ARG 23 CYS 24 LEU 25 GLU 26 GLU 27 GLN 28 LEU 29 GLY 30 LEU 31 CYS 32 PRO 33 LEU 34 LYS 35 ARG 36 TRP 37 THR 38 CYS 39 CYS 40 LYS 41 GLU 42 ILE 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 Chicken 9031 Eukaryota Metazoa Gallus gallus 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 '1.4 mM [41-82]Gga-AvBD11, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 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 ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 700 _Details cryoprobe 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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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' 0 . mM pH 4.5 . 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 carbons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 'methyl carbons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl carbons' ppm 0 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 NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 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 ASP HA H 4.346 0.000 1 2 1 1 ASP HB2 H 2.810 0.000 1 3 1 1 ASP HB3 H 2.867 0.000 1 4 1 1 ASP CA C 50.687 0.000 1 5 1 1 ASP CB C 37.179 0.000 1 6 2 2 THR H H 8.718 0.000 1 7 2 2 THR HA H 4.438 0.000 1 8 2 2 THR HB H 4.268 0.000 1 9 2 2 THR HG2 H 1.221 0.000 1 10 2 2 THR CA C 59.562 0.000 1 11 2 2 THR CB C 66.944 0.000 1 12 2 2 THR CG2 C 18.868 0.000 1 13 2 2 THR N N 114.580 0.000 1 14 3 3 THR H H 8.251 0.000 1 15 3 3 THR HA H 4.305 0.000 1 16 3 3 THR HB H 4.230 0.000 1 17 3 3 THR HG2 H 1.185 0.000 1 18 3 3 THR CA C 59.704 0.000 1 19 3 3 THR CB C 66.947 0.000 1 20 3 3 THR CG2 C 18.957 0.000 1 21 3 3 THR N N 116.216 0.000 1 22 4 4 SER H H 8.251 0.000 1 23 4 4 SER HA H 4.341 0.000 1 24 4 4 SER HB2 H 3.769 0.000 1 25 4 4 SER HB3 H 3.697 0.000 1 26 4 4 SER CA C 55.811 0.000 1 27 4 4 SER CB C 61.012 0.000 1 28 4 4 SER N N 117.744 0.000 1 29 5 5 ASP H H 8.096 0.000 1 30 5 5 ASP HA H 4.536 0.000 1 31 5 5 ASP HB2 H 2.501 0.000 1 32 5 5 ASP HB3 H 2.598 0.000 1 33 5 5 ASP CA C 51.189 0.000 1 34 5 5 ASP CB C 38.040 0.000 1 35 5 5 ASP N N 121.812 0.000 1 36 6 6 PHE H H 8.026 0.000 1 37 6 6 PHE HA H 4.562 0.000 1 38 6 6 PHE HB2 H 2.882 0.000 1 39 6 6 PHE HB3 H 3.100 0.000 1 40 6 6 PHE HD1 H 7.173 0.000 1 41 6 6 PHE HD2 H 7.173 0.000 1 42 6 6 PHE HE1 H 7.305 0.000 1 43 6 6 PHE HE2 H 7.305 0.000 1 44 6 6 PHE HZ H 7.275 0.000 1 45 6 6 PHE CA C 54.569 0.000 1 46 6 6 PHE CB C 36.238 0.000 1 47 6 6 PHE CD1 C 129.019 0.000 1 48 6 6 PHE CD2 C 129.019 0.000 1 49 6 6 PHE CE1 C 128.832 0.000 1 50 6 6 PHE CE2 C 128.832 0.000 1 51 6 6 PHE CZ C 127.193 0.000 1 52 6 6 PHE N N 120.145 0.000 1 53 7 7 HIS H H 8.341 0.000 1 54 7 7 HIS HA H 4.902 0.000 1 55 7 7 HIS HB2 H 3.161 0.000 1 56 7 7 HIS HB3 H 3.243 0.000 1 57 7 7 HIS HD2 H 7.277 0.000 1 58 7 7 HIS HE1 H 8.573 0.000 1 59 7 7 HIS CA C 52.759 0.000 1 60 7 7 HIS CB C 26.785 0.000 1 61 7 7 HIS CD2 C 117.500 0.000 1 62 7 7 HIS CE1 C 133.684 0.000 1 63 7 7 HIS N N 117.428 0.000 1 64 8 8 THR HA H 4.346 0.000 1 65 8 8 THR HB H 4.600 0.000 1 66 8 8 THR HG2 H 1.323 0.000 1 67 8 8 THR CA C 59.810 0.000 1 68 8 8 THR CB C 67.786 0.000 1 69 8 8 THR CG2 C 19.742 0.000 1 70 9 9 CYS H H 8.694 0.000 1 71 9 9 CYS HA H 4.130 0.000 1 72 9 9 CYS HB2 H 2.658 0.000 1 73 9 9 CYS HB3 H 2.853 0.000 1 74 9 9 CYS CA C 56.452 0.000 1 75 9 9 CYS CB C 36.889 0.000 1 76 9 9 CYS N N 120.196 0.000 1 77 10 10 GLN H H 8.730 0.000 1 78 10 10 GLN HA H 4.175 0.000 1 79 10 10 GLN HB2 H 2.062 0.000 1 80 10 10 GLN HB3 H 2.016 0.000 1 81 10 10 GLN HG2 H 2.491 0.000 1 82 10 10 GLN HG3 H 2.385 0.000 1 83 10 10 GLN HE21 H 6.788 0.000 1 84 10 10 GLN HE22 H 7.613 0.000 1 85 10 10 GLN CA C 56.157 0.000 1 86 10 10 GLN CB C 25.412 0.000 1 87 10 10 GLN CG C 31.367 0.000 1 88 10 10 GLN N N 118.185 0.000 1 89 10 10 GLN NE2 N 111.884 0.000 1 90 11 11 ASP H H 8.051 0.000 1 91 11 11 ASP HA H 4.411 0.000 1 92 11 11 ASP HB2 H 2.941 0.000 1 93 11 11 ASP HB3 H 2.730 0.000 1 94 11 11 ASP CA C 54.253 0.000 1 95 11 11 ASP CB C 37.628 0.000 1 96 11 11 ASP N N 121.398 0.000 1 97 12 12 LYS H H 7.324 0.000 1 98 12 12 LYS HA H 4.402 0.000 1 99 12 12 LYS HB2 H 1.748 0.000 1 100 12 12 LYS HB3 H 2.040 0.000 1 101 12 12 LYS HG2 H 1.396 0.000 1 102 12 12 LYS HG3 H 1.507 0.000 1 103 12 12 LYS HD2 H 1.553 0.000 1 104 12 12 LYS HD3 H 1.553 0.000 1 105 12 12 LYS HE2 H 2.797 0.000 1 106 12 12 LYS HE3 H 2.891 0.000 1 107 12 12 LYS CA C 52.065 0.000 1 108 12 12 LYS CB C 29.022 0.000 1 109 12 12 LYS CG C 21.697 0.000 1 110 12 12 LYS CD C 25.464 0.000 1 111 12 12 LYS CE C 39.011 0.000 1 112 12 12 LYS N N 116.430 0.000 1 113 13 13 GLY H H 7.832 0.000 1 114 13 13 GLY HA2 H 4.172 0.000 1 115 13 13 GLY HA3 H 3.800 0.000 1 116 13 13 GLY CA C 43.088 0.000 1 117 13 13 GLY N N 107.673 0.000 1 118 14 14 GLY H H 7.865 0.000 1 119 14 14 GLY HA2 H 4.374 0.000 1 120 14 14 GLY HA3 H 3.221 0.000 1 121 14 14 GLY CA C 41.200 0.000 1 122 14 14 GLY N N 106.909 0.000 1 123 15 15 HIS H H 8.577 0.000 1 124 15 15 HIS HA H 4.806 0.000 1 125 15 15 HIS HB2 H 2.945 0.000 1 126 15 15 HIS HB3 H 3.153 0.000 1 127 15 15 HIS HD2 H 7.150 0.000 1 128 15 15 HIS HE1 H 8.577 0.000 1 129 15 15 HIS CA C 51.219 0.000 1 130 15 15 HIS CB C 28.461 0.000 1 131 15 15 HIS CD2 C 117.434 0.000 1 132 15 15 HIS CE1 C 133.682 0.000 1 133 15 15 HIS N N 114.486 0.000 1 134 16 16 CYS H H 9.140 0.000 1 135 16 16 CYS HA H 5.467 0.000 1 136 16 16 CYS HB2 H 3.199 0.000 1 137 16 16 CYS HB3 H 3.322 0.000 1 138 16 16 CYS CA C 54.951 0.000 1 139 16 16 CYS CB C 41.904 0.000 1 140 16 16 CYS N N 124.895 0.000 1 141 17 17 VAL H H 9.583 0.000 1 142 17 17 VAL HA H 4.676 0.000 1 143 17 17 VAL HB H 2.014 0.000 1 144 17 17 VAL HG1 H 0.858 0.000 1 145 17 17 VAL HG2 H 0.859 0.000 1 146 17 17 VAL CA C 56.602 0.000 1 147 17 17 VAL CB C 32.552 0.000 1 148 17 17 VAL CG1 C 16.711 0.000 1 149 17 17 VAL CG2 C 16.711 0.000 1 150 17 17 VAL N N 120.699 0.000 1 151 18 18 SER H H 7.315 0.000 1 152 18 18 SER HA H 2.203 0.000 1 153 18 18 SER HB2 H 2.844 0.000 1 154 18 18 SER HB3 H 3.437 0.000 1 155 18 18 SER CA C 52.882 0.000 1 156 18 18 SER CB C 59.715 0.000 1 157 18 18 SER N N 119.344 0.000 1 158 19 19 PRO HA H 4.404 0.000 1 159 19 19 PRO HB2 H 2.343 0.000 1 160 19 19 PRO HB3 H 2.343 0.000 1 161 19 19 PRO HG2 H 1.811 0.000 1 162 19 19 PRO HG3 H 1.812 0.000 1 163 19 19 PRO HD2 H 3.255 0.000 1 164 19 19 PRO HD3 H 2.725 0.000 1 165 19 19 PRO CA C 61.521 0.000 1 166 19 19 PRO CB C 29.101 0.000 1 167 19 19 PRO CG C 24.745 0.000 1 168 19 19 PRO CD C 47.381 0.000 1 169 20 20 LYS H H 7.548 0.000 1 170 20 20 LYS HA H 4.063 0.000 1 171 20 20 LYS HB2 H 1.508 0.000 1 172 20 20 LYS HB3 H 1.803 0.000 1 173 20 20 LYS HG2 H 1.313 0.000 1 174 20 20 LYS HG3 H 1.313 0.000 1 175 20 20 LYS HD2 H 1.588 0.000 1 176 20 20 LYS HD3 H 1.588 0.000 1 177 20 20 LYS HE2 H 2.922 0.000 1 178 20 20 LYS HE3 H 2.922 0.000 1 179 20 20 LYS CA C 54.024 0.000 1 180 20 20 LYS CB C 29.769 0.000 1 181 20 20 LYS CG C 22.492 0.000 1 182 20 20 LYS CD C 26.053 0.000 1 183 20 20 LYS CE C 39.096 0.000 1 184 20 20 LYS N N 115.422 0.000 1 185 21 21 ILE H H 7.619 0.000 1 186 21 21 ILE HA H 4.027 0.000 1 187 21 21 ILE HB H 1.885 0.000 1 188 21 21 ILE HG12 H 1.178 0.000 1 189 21 21 ILE HG13 H 1.231 0.000 1 190 21 21 ILE HG2 H 0.767 0.000 1 191 21 21 ILE HD1 H 0.685 0.000 1 192 21 21 ILE CA C 56.193 0.000 1 193 21 21 ILE CB C 35.238 0.000 1 194 21 21 ILE CG1 C 24.566 0.000 1 195 21 21 ILE CG2 C 14.506 0.000 1 196 21 21 ILE CD1 C 8.172 0.000 1 197 21 21 ILE N N 121.948 0.000 1 198 22 22 ARG H H 8.288 0.000 1 199 22 22 ARG HA H 4.248 0.000 1 200 22 22 ARG HB2 H 1.702 0.000 1 201 22 22 ARG HB3 H 1.702 0.000 1 202 22 22 ARG HG2 H 1.578 0.000 1 203 22 22 ARG HG3 H 1.448 0.000 1 204 22 22 ARG HD2 H 3.143 0.000 1 205 22 22 ARG HD3 H 3.143 0.000 1 206 22 22 ARG HE H 7.147 0.000 1 207 22 22 ARG CA C 52.610 0.000 1 208 22 22 ARG CB C 27.383 0.000 1 209 22 22 ARG CG C 24.312 0.000 1 210 22 22 ARG CD C 40.521 0.000 1 211 22 22 ARG N N 125.989 0.000 1 212 23 23 CYS H H 8.833 0.000 1 213 23 23 CYS HA H 4.730 0.000 1 214 23 23 CYS HB2 H 2.662 0.000 1 215 23 23 CYS HB3 H 3.121 0.000 1 216 23 23 CYS CA C 52.326 0.000 1 217 23 23 CYS CB C 38.606 0.000 1 218 23 23 CYS N N 124.897 0.000 1 219 24 24 LEU H H 8.865 0.000 1 220 24 24 LEU HA H 4.225 0.000 1 221 24 24 LEU HB2 H 1.567 0.000 1 222 24 24 LEU HB3 H 1.648 0.000 1 223 24 24 LEU HG H 1.647 0.000 1 224 24 24 LEU HD1 H 0.824 0.000 1 225 24 24 LEU HD2 H 0.897 0.000 1 226 24 24 LEU CA C 54.610 0.000 1 227 24 24 LEU CB C 39.205 0.000 1 228 24 24 LEU CG C 24.597 0.000 1 229 24 24 LEU CD1 C 22.146 0.000 1 230 24 24 LEU CD2 C 20.566 0.000 1 231 24 24 LEU N N 128.735 0.000 1 232 25 25 GLU H H 7.726 0.000 1 233 25 25 GLU HA H 4.559 0.000 1 234 25 25 GLU HB2 H 1.945 0.000 1 235 25 25 GLU HB3 H 1.945 0.000 1 236 25 25 GLU HG2 H 2.259 0.000 1 237 25 25 GLU HG3 H 2.335 0.000 1 238 25 25 GLU CA C 52.701 0.000 1 239 25 25 GLU CB C 27.905 0.000 1 240 25 25 GLU CG C 31.640 0.000 1 241 25 25 GLU N N 117.911 0.000 1 242 26 26 GLU H H 8.893 0.000 1 243 26 26 GLU HA H 4.694 0.000 1 244 26 26 GLU HB2 H 1.944 0.000 1 245 26 26 GLU HB3 H 2.091 0.000 1 246 26 26 GLU HG2 H 2.274 0.000 1 247 26 26 GLU HG3 H 2.368 0.000 1 248 26 26 GLU CA C 53.888 0.000 1 249 26 26 GLU CB C 27.933 0.000 1 250 26 26 GLU CG C 32.989 0.000 1 251 26 26 GLU N N 127.199 0.000 1 252 27 27 GLN H H 8.369 0.000 1 253 27 27 GLN HA H 4.685 0.000 1 254 27 27 GLN HB2 H 1.859 0.000 1 255 27 27 GLN HB3 H 1.859 0.000 1 256 27 27 GLN HG2 H 2.143 0.000 1 257 27 27 GLN HG3 H 1.942 0.000 1 258 27 27 GLN HE21 H 6.638 0.000 1 259 27 27 GLN HE22 H 7.185 0.000 1 260 27 27 GLN CA C 50.849 0.000 1 261 27 27 GLN CB C 24.767 0.000 1 262 27 27 GLN CG C 30.815 0.000 1 263 27 27 GLN N N 120.281 0.000 1 264 28 28 LEU H H 8.405 0.000 1 265 28 28 LEU HA H 4.340 0.000 1 266 28 28 LEU HB2 H 1.496 0.000 1 267 28 28 LEU HB3 H 1.596 0.000 1 268 28 28 LEU HG H 1.601 0.000 1 269 28 28 LEU HD1 H 0.857 0.000 1 270 28 28 LEU HD2 H 0.905 0.000 1 271 28 28 LEU CA C 52.720 0.000 1 272 28 28 LEU CB C 39.386 0.000 1 273 28 28 LEU CG C 24.321 0.000 1 274 28 28 LEU CD1 C 20.851 0.000 1 275 28 28 LEU CD2 C 22.382 0.000 1 276 28 28 LEU N N 123.928 0.000 1 277 29 29 GLY H H 7.970 0.000 1 278 29 29 GLY HA2 H 3.727 0.000 1 279 29 29 GLY HA3 H 3.969 0.000 1 280 29 29 GLY CA C 41.907 0.000 1 281 29 29 GLY N N 109.915 0.000 1 282 30 30 LEU H H 8.217 0.000 1 283 30 30 LEU HA H 4.542 0.000 1 284 30 30 LEU HB2 H 1.585 0.000 1 285 30 30 LEU HB3 H 1.498 0.000 1 286 30 30 LEU HG H 1.583 0.000 1 287 30 30 LEU HD1 H 0.853 0.000 1 288 30 30 LEU HD2 H 0.854 0.000 1 289 30 30 LEU CA C 52.713 0.000 1 290 30 30 LEU CB C 41.178 0.000 1 291 30 30 LEU N N 121.719 0.000 1 292 31 31 CYS H H 8.975 0.000 1 293 31 31 CYS HA H 5.037 0.000 1 294 31 31 CYS HB2 H 3.582 0.000 1 295 31 31 CYS HB3 H 2.884 0.000 1 296 31 31 CYS CA C 51.804 0.000 1 297 31 31 CYS CB C 40.828 0.000 1 298 31 31 CYS N N 123.400 0.000 1 299 32 32 PRO HA H 4.233 0.000 1 300 32 32 PRO HB2 H 1.797 0.000 1 301 32 32 PRO HB3 H 2.167 0.000 1 302 32 32 PRO HG2 H 1.970 0.000 1 303 32 32 PRO HG3 H 1.800 0.000 1 304 32 32 PRO HD2 H 3.859 0.000 1 305 32 32 PRO HD3 H 3.775 0.000 1 306 32 32 PRO CA C 62.208 0.000 1 307 32 32 PRO CB C 29.423 0.000 1 308 32 32 PRO CG C 24.741 0.000 1 309 32 32 PRO CD C 48.077 0.000 1 310 33 33 LEU H H 7.223 0.000 1 311 33 33 LEU HA H 4.474 0.000 1 312 33 33 LEU HB2 H 0.397 0.000 1 313 33 33 LEU HB3 H 0.857 0.000 1 314 33 33 LEU HG H 0.974 0.000 1 315 33 33 LEU HD1 H 0.588 0.000 1 316 33 33 LEU HD2 H -0.031 0.000 1 317 33 33 LEU CA C 50.608 0.000 1 318 33 33 LEU CB C 39.226 0.000 1 319 33 33 LEU CG C 23.829 0.000 1 320 33 33 LEU CD1 C 19.855 0.000 1 321 33 33 LEU CD2 C 21.947 0.000 1 322 33 33 LEU N N 117.604 0.000 1 323 34 34 LYS H H 8.379 0.000 1 324 34 34 LYS HA H 4.069 0.000 1 325 34 34 LYS HB2 H 1.820 0.000 1 326 34 34 LYS HB3 H 1.820 0.000 1 327 34 34 LYS HG2 H 1.587 0.000 1 328 34 34 LYS HG3 H 1.525 0.000 1 329 34 34 LYS HD2 H 1.729 0.000 1 330 34 34 LYS HD3 H 1.729 0.000 1 331 34 34 LYS HE2 H 3.011 0.000 1 332 34 34 LYS HE3 H 3.011 0.000 1 333 34 34 LYS CA C 55.390 0.000 1 334 34 34 LYS CB C 29.792 0.000 1 335 34 34 LYS CG C 22.494 0.000 1 336 34 34 LYS CD C 26.295 0.000 1 337 34 34 LYS CE C 39.239 0.000 1 338 34 34 LYS N N 123.515 0.000 1 339 35 35 ARG H H 8.767 0.000 1 340 35 35 ARG HA H 3.969 0.000 1 341 35 35 ARG HB2 H 2.350 0.000 1 342 35 35 ARG HB3 H 2.084 0.000 1 343 35 35 ARG HG2 H 1.665 0.000 1 344 35 35 ARG HG3 H 1.665 0.000 1 345 35 35 ARG HD2 H 3.264 0.000 1 346 35 35 ARG HD3 H 3.264 0.000 1 347 35 35 ARG HE H 7.251 0.000 1 348 35 35 ARG CA C 55.866 0.000 1 349 35 35 ARG CB C 25.421 0.000 1 350 35 35 ARG CD C 40.553 0.000 1 351 35 35 ARG N N 114.549 0.000 1 352 36 36 TRP H H 7.877 0.000 1 353 36 36 TRP HA H 4.699 0.000 1 354 36 36 TRP HB2 H 3.143 0.000 1 355 36 36 TRP HB3 H 3.079 0.000 1 356 36 36 TRP HD1 H 7.340 0.000 1 357 36 36 TRP HE1 H 10.517 0.000 1 358 36 36 TRP HE3 H 7.031 0.000 1 359 36 36 TRP HZ2 H 7.512 0.000 1 360 36 36 TRP HZ3 H 7.102 0.000 1 361 36 36 TRP HH2 H 7.229 0.000 1 362 36 36 TRP CA C 56.487 0.000 1 363 36 36 TRP CB C 25.590 0.000 1 364 36 36 TRP CD1 C 123.950 0.000 1 365 36 36 TRP CE3 C 117.257 0.000 1 366 36 36 TRP CZ2 C 112.506 0.000 1 367 36 36 TRP CZ3 C 119.695 0.000 1 368 36 36 TRP CH2 C 122.039 0.000 1 369 36 36 TRP N N 121.448 0.000 1 370 37 37 THR H H 8.871 0.000 1 371 37 37 THR HA H 4.500 0.000 1 372 37 37 THR HB H 3.887 0.000 1 373 37 37 THR HG2 H 1.169 0.000 1 374 37 37 THR CA C 59.084 0.000 1 375 37 37 THR CB C 68.314 0.000 1 376 37 37 THR CG2 C 19.343 0.000 1 377 37 37 THR N N 118.085 0.000 1 378 38 38 CYS H H 9.105 0.000 1 379 38 38 CYS HA H 4.776 0.000 1 380 38 38 CYS HB2 H 3.471 0.000 1 381 38 38 CYS HB3 H 2.951 0.000 1 382 38 38 CYS CA C 52.717 0.000 1 383 38 38 CYS CB C 34.726 0.000 1 384 38 38 CYS N N 125.478 0.000 1 385 39 39 CYS H H 9.229 0.000 1 386 39 39 CYS HA H 5.056 0.000 1 387 39 39 CYS HB2 H 3.140 0.000 1 388 39 39 CYS HB3 H 2.670 0.000 1 389 39 39 CYS CA C 52.023 0.000 1 390 39 39 CYS CB C 41.248 0.000 1 391 39 39 CYS N N 129.950 0.000 1 392 40 40 LYS H H 8.939 0.000 1 393 40 40 LYS HA H 4.349 0.000 1 394 40 40 LYS HB2 H 1.663 0.000 1 395 40 40 LYS HB3 H 1.739 0.000 1 396 40 40 LYS HG2 H 1.387 0.000 1 397 40 40 LYS HG3 H 1.387 0.000 1 398 40 40 LYS HD2 H 1.613 0.000 1 399 40 40 LYS HD3 H 1.614 0.000 1 400 40 40 LYS HE2 H 2.955 0.000 1 401 40 40 LYS HE3 H 2.954 0.000 1 402 40 40 LYS CA C 55.355 0.000 1 403 40 40 LYS CB C 31.397 0.000 1 404 40 40 LYS CG C 22.754 0.000 1 405 40 40 LYS CD C 26.626 0.000 1 406 40 40 LYS CE C 39.220 0.000 1 407 40 40 LYS N N 127.335 0.000 1 408 41 41 GLU H H 7.892 0.000 1 409 41 41 GLU HA H 4.559 0.000 1 410 41 41 GLU HB2 H 1.900 0.000 1 411 41 41 GLU HB3 H 2.066 0.000 1 412 41 41 GLU HG2 H 2.337 0.000 1 413 41 41 GLU HG3 H 2.261 0.000 1 414 41 41 GLU CA C 52.701 0.000 1 415 41 41 GLU CB C 28.415 0.000 1 416 41 41 GLU CG C 31.627 0.000 1 417 41 41 GLU N N 118.939 0.000 1 418 42 42 ILE H H 7.971 0.000 1 419 42 42 ILE HA H 4.077 0.000 1 420 42 42 ILE HB H 1.739 0.000 1 421 42 42 ILE HG12 H 1.329 0.000 1 422 42 42 ILE HG13 H 0.967 0.000 1 423 42 42 ILE HG2 H 0.802 0.000 1 424 42 42 ILE HD1 H 0.779 0.000 1 425 42 42 ILE CA C 60.164 0.000 1 426 42 42 ILE CG1 C 24.844 0.000 1 427 42 42 ILE CG2 C 15.663 0.000 1 428 42 42 ILE CD1 C 11.298 0.000 1 429 42 42 ILE N N 126.443 0.000 1 stop_ save_