data_34350 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Gga-AvBD11 (Avian beta-defensin 11 from Gallus gallus) ; _BMRB_accession_number 34350 _BMRB_flat_file_name bmr34350.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" 490 "15N chemical shifts" 74 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 9304.899 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; LPRDTSRCVGYHGYCIRSKV CPKPFAAFGTCSWRQKTCCV DTTSDFHTCQDKGGHCVSPK IRCLEEQLGLCPLKRWTCCK EI ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 PRO 3 ARG 4 ASP 5 THR 6 SER 7 ARG 8 CYS 9 VAL 10 GLY 11 TYR 12 HIS 13 GLY 14 TYR 15 CYS 16 ILE 17 ARG 18 SER 19 LYS 20 VAL 21 CYS 22 PRO 23 LYS 24 PRO 25 PHE 26 ALA 27 ALA 28 PHE 29 GLY 30 THR 31 CYS 32 SER 33 TRP 34 ARG 35 GLN 36 LYS 37 THR 38 CYS 39 CYS 40 VAL 41 ASP 42 THR 43 THR 44 SER 45 ASP 46 PHE 47 HIS 48 THR 49 CYS 50 GLN 51 ASP 52 LYS 53 GLY 54 GLY 55 HIS 56 CYS 57 VAL 58 SER 59 PRO 60 LYS 61 ILE 62 ARG 63 CYS 64 LEU 65 GLU 66 GLU 67 GLN 68 LEU 69 GLY 70 LEU 71 CYS 72 PRO 73 LEU 74 LYS 75 ARG 76 TRP 77 THR 78 CYS 79 CYS 80 LYS 81 GLU 82 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 '1.08 mM [1-82]Gga-AvBD11, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.08 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 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 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 LEU HA H 4.283 0.000 1 2 1 1 LEU HB2 H 1.656 0.000 1 3 1 1 LEU HB3 H 1.455 0.000 1 4 1 1 LEU HG H 1.620 0.000 1 5 1 1 LEU HD1 H 0.881 0.000 1 6 1 1 LEU HD2 H 0.887 0.000 1 7 2 2 PRO HA H 4.027 0.000 1 8 2 2 PRO HB2 H 1.548 0.000 1 9 2 2 PRO HB3 H 0.765 0.000 1 10 2 2 PRO HG2 H 1.317 0.000 1 11 2 2 PRO HG3 H 1.656 0.000 1 12 2 2 PRO HD2 H 3.215 0.000 1 13 2 2 PRO HD3 H 3.726 0.000 1 14 3 3 ARG H H 7.471 0.000 1 15 3 3 ARG HA H 3.956 0.000 1 16 3 3 ARG HB2 H 1.904 0.000 1 17 3 3 ARG HB3 H 1.786 0.000 1 18 3 3 ARG HG2 H 1.657 0.000 1 19 3 3 ARG HG3 H 1.656 0.000 1 20 3 3 ARG HD2 H 3.273 0.000 1 21 3 3 ARG HD3 H 3.273 0.000 1 22 3 3 ARG HE H 7.282 0.000 1 23 4 4 ASP H H 8.464 0.000 1 24 4 4 ASP HA H 4.264 0.000 1 25 4 4 ASP HB2 H 2.746 0.000 1 26 4 4 ASP HB3 H 2.530 0.000 1 27 4 4 ASP N N 117.439 0.000 1 28 5 5 THR H H 7.474 0.000 1 29 5 5 THR HA H 3.955 0.000 1 30 5 5 THR HB H 4.101 0.000 1 31 5 5 THR HG2 H 1.266 0.000 1 32 5 5 THR N N 119.181 0.000 1 33 6 6 SER H H 8.220 0.000 1 34 6 6 SER HA H 3.928 0.000 1 35 6 6 SER HB2 H 3.824 0.000 1 36 6 6 SER HB3 H 3.824 0.000 1 37 6 6 SER N N 115.339 0.000 1 38 7 7 ARG H H 7.796 0.000 1 39 7 7 ARG HA H 3.979 0.000 1 40 7 7 ARG HB2 H 1.950 0.000 1 41 7 7 ARG HB3 H 1.950 0.000 1 42 7 7 ARG HG2 H 1.626 0.000 1 43 7 7 ARG HG3 H 1.730 0.000 1 44 7 7 ARG HD2 H 3.220 0.000 1 45 7 7 ARG HD3 H 3.220 0.000 1 46 7 7 ARG HE H 7.279 0.000 1 47 7 7 ARG N N 123.284 0.000 1 48 8 8 CYS H H 8.167 0.000 1 49 8 8 CYS HA H 4.344 0.000 1 50 8 8 CYS HB2 H 3.020 0.000 1 51 8 8 CYS HB3 H 3.092 0.000 1 52 8 8 CYS N N 119.225 0.000 1 53 9 9 VAL H H 8.518 0.000 1 54 9 9 VAL HA H 3.806 0.000 1 55 9 9 VAL HB H 2.094 0.000 1 56 9 9 VAL HG1 H 0.917 0.000 1 57 9 9 VAL HG2 H 0.968 0.000 1 58 9 9 VAL N N 118.108 0.000 1 59 10 10 GLY H H 8.018 0.000 1 60 10 10 GLY HA2 H 3.818 0.000 1 61 10 10 GLY HA3 H 3.817 0.000 1 62 10 10 GLY N N 111.387 0.000 1 63 11 11 TYR H H 7.422 0.000 1 64 11 11 TYR HA H 4.629 0.000 1 65 11 11 TYR HB2 H 3.361 0.000 1 66 11 11 TYR HB3 H 2.841 0.000 1 67 11 11 TYR HD1 H 7.178 0.000 1 68 11 11 TYR HD2 H 7.178 0.000 1 69 11 11 TYR HE1 H 6.790 0.000 1 70 11 11 TYR HE2 H 6.790 0.000 1 71 11 11 TYR N N 119.215 0.000 1 72 12 12 HIS H H 8.226 0.000 1 73 12 12 HIS HA H 4.412 0.000 1 74 12 12 HIS HB2 H 3.567 0.000 1 75 12 12 HIS HB3 H 3.590 0.000 1 76 12 12 HIS HD2 H 7.243 0.000 1 77 12 12 HIS HE1 H 8.493 0.000 1 78 12 12 HIS N N 113.471 0.000 1 79 13 13 GLY H H 8.308 0.000 1 80 13 13 GLY HA2 H 4.808 0.000 1 81 13 13 GLY HA3 H 3.591 0.000 1 82 13 13 GLY N N 106.705 0.000 1 83 14 14 TYR H H 8.574 0.000 1 84 14 14 TYR HA H 4.840 0.000 1 85 14 14 TYR HB2 H 2.814 0.000 1 86 14 14 TYR HB3 H 2.814 0.000 1 87 14 14 TYR HD1 H 6.770 0.000 1 88 14 14 TYR HD2 H 6.770 0.000 1 89 14 14 TYR HE1 H 5.931 0.000 1 90 14 14 TYR HE2 H 5.931 0.000 1 91 14 14 TYR N N 115.781 0.000 1 92 15 15 CYS H H 8.544 0.000 1 93 15 15 CYS HA H 5.484 0.000 1 94 15 15 CYS HB2 H 2.509 0.000 1 95 15 15 CYS HB3 H 2.874 0.000 1 96 15 15 CYS N N 120.366 0.000 1 97 16 16 ILE H H 9.266 0.000 1 98 16 16 ILE HA H 4.826 0.000 1 99 16 16 ILE HB H 1.906 0.000 1 100 16 16 ILE HG12 H 0.976 0.000 1 101 16 16 ILE HG13 H 1.567 0.000 1 102 16 16 ILE HG2 H 0.837 0.000 1 103 16 16 ILE HD1 H 0.763 0.000 1 104 16 16 ILE N N 119.951 0.000 1 105 17 17 ARG H H 8.748 0.000 1 106 17 17 ARG HA H 4.426 0.000 1 107 17 17 ARG HB2 H 1.972 0.000 1 108 17 17 ARG HB3 H 1.720 0.000 1 109 17 17 ARG HG2 H 1.644 0.000 1 110 17 17 ARG HG3 H 1.644 0.000 1 111 17 17 ARG HD2 H 3.244 0.000 1 112 17 17 ARG HD3 H 3.244 0.000 1 113 17 17 ARG HE H 7.246 0.000 1 114 17 17 ARG N N 123.429 0.000 1 115 18 18 SER H H 7.547 0.000 1 116 18 18 SER HA H 4.418 0.000 1 117 18 18 SER HB2 H 3.995 0.000 1 118 18 18 SER HB3 H 3.736 0.000 1 119 18 18 SER N N 114.746 0.000 1 120 19 19 LYS H H 8.361 0.000 1 121 19 19 LYS HA H 4.258 0.000 1 122 19 19 LYS HB2 H 1.746 0.000 1 123 19 19 LYS HB3 H 1.922 0.000 1 124 19 19 LYS HG2 H 1.426 0.000 1 125 19 19 LYS HG3 H 1.506 0.000 1 126 19 19 LYS HD2 H 1.630 0.000 1 127 19 19 LYS HD3 H 1.630 0.000 1 128 19 19 LYS HE2 H 2.965 0.000 1 129 19 19 LYS HE3 H 2.965 0.000 1 130 19 19 LYS N N 119.931 0.000 1 131 20 20 VAL H H 7.672 0.000 1 132 20 20 VAL HA H 4.254 0.000 1 133 20 20 VAL HB H 1.915 0.000 1 134 20 20 VAL HG1 H 0.834 0.000 1 135 20 20 VAL HG2 H 0.866 0.000 1 136 20 20 VAL N N 116.065 0.000 1 137 21 21 CYS H H 8.670 0.000 1 138 21 21 CYS HA H 4.674 0.000 1 139 21 21 CYS HB2 H 2.539 0.000 1 140 21 21 CYS HB3 H 2.539 0.000 1 141 21 21 CYS N N 124.414 0.000 1 142 22 22 PRO HA H 4.560 0.000 1 143 22 22 PRO HB2 H 2.216 0.000 1 144 22 22 PRO HB3 H 2.009 0.000 1 145 22 22 PRO HG2 H 2.179 0.000 1 146 22 22 PRO HG3 H 2.056 0.000 1 147 22 22 PRO HD2 H 3.657 0.000 1 148 22 22 PRO HD3 H 3.762 0.000 1 149 23 23 LYS H H 8.549 0.000 1 150 23 23 LYS HA H 4.428 0.000 1 151 23 23 LYS HB2 H 1.774 0.000 1 152 23 23 LYS HB3 H 1.774 0.000 1 153 23 23 LYS HG2 H 1.486 0.000 1 154 23 23 LYS HG3 H 1.486 0.000 1 155 23 23 LYS HD2 H 1.623 0.000 1 156 23 23 LYS HD3 H 1.623 0.000 1 157 23 23 LYS HE2 H 3.005 0.000 1 158 23 23 LYS HE3 H 3.005 0.000 1 159 23 23 LYS N N 123.189 0.000 1 160 24 24 PRO HA H 4.593 0.000 1 161 24 24 PRO HB2 H 1.159 0.000 1 162 24 24 PRO HB3 H 1.794 0.000 1 163 24 24 PRO HG2 H 2.344 0.000 1 164 24 24 PRO HG3 H 1.928 0.000 1 165 24 24 PRO HD2 H 3.277 0.000 1 166 24 24 PRO HD3 H 3.444 0.000 1 167 25 25 PHE H H 9.374 0.000 1 168 25 25 PHE HA H 4.698 0.000 1 169 25 25 PHE HB2 H 3.439 0.000 1 170 25 25 PHE HB3 H 2.716 0.000 1 171 25 25 PHE HD1 H 7.052 0.000 1 172 25 25 PHE HD2 H 7.052 0.000 1 173 25 25 PHE HE1 H 7.463 0.000 1 174 25 25 PHE HE2 H 7.463 0.000 1 175 25 25 PHE HZ H 7.354 0.000 1 176 25 25 PHE N N 125.922 0.000 1 177 26 26 ALA H H 9.125 0.000 1 178 26 26 ALA HA H 4.617 0.000 1 179 26 26 ALA HB H 1.369 0.000 1 180 26 26 ALA N N 121.685 0.000 1 181 27 27 ALA H H 8.300 0.000 1 182 27 27 ALA HA H 4.760 0.000 1 183 27 27 ALA HB H 1.377 0.000 1 184 27 27 ALA N N 124.699 0.000 1 185 28 28 PHE H H 9.256 0.000 1 186 28 28 PHE HA H 4.629 0.000 1 187 28 28 PHE HB2 H 2.666 0.000 1 188 28 28 PHE HB3 H 2.897 0.000 1 189 28 28 PHE HD1 H 7.010 0.000 1 190 28 28 PHE HD2 H 7.010 0.000 1 191 28 28 PHE HE1 H 6.835 0.000 1 192 28 28 PHE HE2 H 6.835 0.000 1 193 28 28 PHE HZ H 6.869 0.000 1 194 28 28 PHE N N 128.829 0.000 1 195 29 29 GLY H H 8.220 0.000 1 196 29 29 GLY HA2 H 4.257 0.000 1 197 29 29 GLY HA3 H 3.747 0.000 1 198 29 29 GLY N N 109.865 0.000 1 199 30 30 THR H H 8.073 0.000 1 200 30 30 THR HA H 4.997 0.000 1 201 30 30 THR HB H 4.485 0.000 1 202 30 30 THR HG2 H 1.050 0.000 1 203 30 30 THR N N 110.363 0.000 1 204 31 31 CYS H H 7.831 0.000 1 205 31 31 CYS HA H 4.316 0.000 1 206 31 31 CYS HB3 H 3.018 0.000 1 207 31 31 CYS N N 111.581 0.000 1 208 32 32 SER H H 8.205 0.000 1 209 32 32 SER HA H 4.138 0.000 1 210 32 32 SER HB2 H 3.422 0.000 1 211 32 32 SER HB3 H 3.592 0.000 1 212 32 32 SER N N 112.387 0.000 1 213 33 33 TRP HA H 4.214 0.000 1 214 33 33 TRP HB2 H 3.248 0.000 1 215 33 33 TRP HB3 H 3.556 0.000 1 216 33 33 TRP HD1 H 7.246 0.000 1 217 33 33 TRP HE1 H 10.268 0.000 1 218 33 33 TRP HE3 H 7.587 0.000 1 219 33 33 TRP HZ2 H 7.584 0.000 1 220 33 33 TRP HZ3 H 7.163 0.000 1 221 33 33 TRP HH2 H 7.283 0.000 1 222 33 33 TRP NE1 N 129.143 0.000 1 223 34 34 ARG H H 9.222 0.000 1 224 34 34 ARG HA H 3.576 0.000 1 225 34 34 ARG HB2 H 2.080 0.000 1 226 34 34 ARG HB3 H 2.321 0.000 1 227 34 34 ARG HG2 H 1.464 0.000 1 228 34 34 ARG HG3 H 1.602 0.000 1 229 34 34 ARG HD2 H 3.213 0.000 1 230 34 34 ARG HD3 H 3.213 0.000 1 231 34 34 ARG HE H 7.199 0.000 1 232 35 35 GLN H H 7.825 0.000 1 233 35 35 GLN HA H 4.288 0.000 1 234 35 35 GLN HB2 H 2.093 0.000 1 235 35 35 GLN HB3 H 2.306 0.000 1 236 35 35 GLN HG2 H 2.506 0.000 1 237 35 35 GLN HG3 H 2.709 0.000 1 238 35 35 GLN HE21 H 7.604 0.000 1 239 35 35 GLN HE22 H 6.927 0.000 1 240 35 35 GLN N N 117.848 0.000 1 241 36 36 LYS H H 8.203 0.000 1 242 36 36 LYS HA H 4.743 0.000 1 243 36 36 LYS HB2 H 1.805 0.000 1 244 36 36 LYS HB3 H 1.181 0.000 1 245 36 36 LYS HG2 H 1.294 0.000 1 246 36 36 LYS HG3 H 1.294 0.000 1 247 36 36 LYS HD2 H 1.455 0.000 1 248 36 36 LYS HD3 H 1.455 0.000 1 249 36 36 LYS HE2 H 2.845 0.000 1 250 36 36 LYS HE3 H 2.788 0.000 1 251 36 36 LYS N N 117.058 0.000 1 252 37 37 THR H H 9.017 0.000 1 253 37 37 THR HA H 4.183 0.000 1 254 37 37 THR HB H 3.966 0.000 1 255 37 37 THR HG2 H 1.072 0.000 1 256 37 37 THR N N 121.552 0.000 1 257 38 38 CYS H H 7.754 0.000 1 258 38 38 CYS HA H 4.841 0.000 1 259 38 38 CYS HB2 H 2.960 0.000 1 260 38 38 CYS HB3 H 2.430 0.000 1 261 38 38 CYS N N 124.648 0.000 1 262 39 39 CYS H H 9.331 0.000 1 263 39 39 CYS HA H 5.309 0.000 1 264 39 39 CYS HB2 H 2.500 0.000 1 265 39 39 CYS HB3 H 1.752 0.000 1 266 39 39 CYS N N 128.483 0.000 1 267 40 40 VAL H H 9.177 0.000 1 268 40 40 VAL HA H 4.646 0.000 1 269 40 40 VAL HB H 1.863 0.000 1 270 40 40 VAL HG1 H 0.806 0.000 1 271 40 40 VAL HG2 H 0.770 0.000 1 272 40 40 VAL N N 119.062 0.000 1 273 41 41 ASP H H 8.899 0.000 1 274 41 41 ASP HA H 4.247 0.000 1 275 41 41 ASP HB2 H 2.012 0.000 1 276 41 41 ASP HB3 H 2.690 0.000 1 277 41 41 ASP N N 125.484 0.000 1 278 42 42 THR H H 8.179 0.000 1 279 42 42 THR HA H 4.360 0.000 1 280 42 42 THR HB H 4.235 0.000 1 281 42 42 THR HG2 H 1.089 0.000 1 282 42 42 THR N N 117.033 0.000 1 283 43 43 THR H H 8.492 0.000 1 284 43 43 THR HA H 4.162 0.000 1 285 43 43 THR HB H 4.163 0.000 1 286 43 43 THR HG2 H 1.159 0.000 1 287 43 43 THR N N 115.777 0.000 1 288 44 44 SER H H 7.836 0.000 1 289 44 44 SER HA H 4.286 0.000 1 290 44 44 SER HB2 H 3.651 0.000 1 291 44 44 SER HB3 H 3.710 0.000 1 292 44 44 SER N N 116.706 0.000 1 293 45 45 ASP H H 7.973 0.000 1 294 45 45 ASP HA H 4.496 0.000 1 295 45 45 ASP HB2 H 2.440 0.000 1 296 45 45 ASP HB3 H 2.610 0.000 1 297 45 45 ASP N N 121.268 0.000 1 298 46 46 PHE H H 7.972 0.000 1 299 46 46 PHE HA H 4.530 0.000 1 300 46 46 PHE HB2 H 3.019 0.000 1 301 46 46 PHE HB3 H 2.832 0.000 1 302 46 46 PHE HD1 H 7.058 0.000 1 303 46 46 PHE HD2 H 7.058 0.000 1 304 46 46 PHE HE1 H 7.139 0.000 1 305 46 46 PHE HE2 H 7.139 0.000 1 306 46 46 PHE HZ H 7.087 0.000 1 307 46 46 PHE N N 120.653 0.000 1 308 47 47 HIS H H 8.218 0.000 1 309 47 47 HIS HA H 4.775 0.000 1 310 47 47 HIS HB2 H 3.221 0.000 1 311 47 47 HIS HB3 H 3.105 0.000 1 312 47 47 HIS HD2 H 7.233 0.000 1 313 47 47 HIS HE1 H 8.574 0.000 1 314 47 47 HIS N N 117.990 0.000 1 315 48 48 THR HA H 4.338 0.000 1 316 48 48 THR HB H 4.609 0.000 1 317 48 48 THR HG2 H 1.289 0.000 1 318 49 49 CYS H H 8.712 0.000 1 319 49 49 CYS HA H 4.094 0.000 1 320 49 49 CYS HB2 H 2.829 0.000 1 321 49 49 CYS HB3 H 2.680 0.000 1 322 49 49 CYS N N 120.370 0.000 1 323 50 50 GLN H H 8.718 0.000 1 324 50 50 GLN HA H 4.175 0.000 1 325 50 50 GLN HB2 H 2.075 0.000 1 326 50 50 GLN HB3 H 2.001 0.000 1 327 50 50 GLN HG2 H 2.474 0.000 1 328 50 50 GLN HG3 H 2.388 0.000 1 329 50 50 GLN HE21 H 7.599 0.000 1 330 50 50 GLN HE22 H 6.788 0.000 1 331 50 50 GLN N N 118.161 0.000 1 332 51 51 ASP H H 8.015 0.000 1 333 51 51 ASP HA H 4.408 0.000 1 334 51 51 ASP HB2 H 2.952 0.000 1 335 51 51 ASP HB3 H 2.701 0.000 1 336 51 51 ASP N N 121.653 0.000 1 337 52 52 LYS H H 7.318 0.000 1 338 52 52 LYS HA H 4.360 0.000 1 339 52 52 LYS HB2 H 1.724 0.000 1 340 52 52 LYS HB3 H 2.004 0.000 1 341 52 52 LYS HG2 H 1.349 0.000 1 342 52 52 LYS HG3 H 1.502 0.000 1 343 52 52 LYS HD2 H 1.506 0.000 1 344 52 52 LYS HD3 H 1.507 0.000 1 345 52 52 LYS HE2 H 2.739 0.000 1 346 52 52 LYS HE3 H 2.837 0.000 1 347 52 52 LYS N N 116.427 0.000 1 348 53 53 GLY H H 7.839 0.000 1 349 53 53 GLY HA2 H 3.802 0.000 1 350 53 53 GLY HA3 H 4.141 0.000 1 351 53 53 GLY N N 107.792 0.000 1 352 54 54 GLY H H 7.835 0.000 1 353 54 54 GLY HA2 H 4.414 0.000 1 354 54 54 GLY HA3 H 3.214 0.000 1 355 54 54 GLY N N 107.022 0.000 1 356 55 55 HIS H H 8.574 0.000 1 357 55 55 HIS HA H 4.806 0.000 1 358 55 55 HIS HB2 H 3.143 0.000 1 359 55 55 HIS HB3 H 2.940 0.000 1 360 55 55 HIS HD2 H 7.131 0.000 1 361 55 55 HIS HE1 H 8.548 0.000 1 362 55 55 HIS N N 114.514 0.000 1 363 56 56 CYS H H 9.125 0.000 1 364 56 56 CYS HA H 5.460 0.000 1 365 56 56 CYS HB2 H 3.329 0.000 1 366 56 56 CYS HB3 H 3.185 0.000 1 367 56 56 CYS N N 124.923 0.000 1 368 57 57 VAL H H 9.573 0.000 1 369 57 57 VAL HA H 4.658 0.000 1 370 57 57 VAL HB H 1.997 0.000 1 371 57 57 VAL HG1 H 0.841 0.000 1 372 57 57 VAL HG2 H 0.841 0.000 1 373 57 57 VAL N N 120.594 0.000 1 374 58 58 SER H H 7.298 0.000 1 375 58 58 SER HA H 2.193 0.000 1 376 58 58 SER HB2 H 2.829 0.000 1 377 58 58 SER HB3 H 3.429 0.000 1 378 58 58 SER N N 119.447 0.000 1 379 59 59 PRO HA H 4.395 0.000 1 380 59 59 PRO HB2 H 2.325 0.000 1 381 59 59 PRO HB3 H 2.325 0.000 1 382 59 59 PRO HG2 H 1.795 0.000 1 383 59 59 PRO HG3 H 1.795 0.000 1 384 59 59 PRO HD2 H 2.730 0.000 1 385 59 59 PRO HD3 H 3.255 0.000 1 386 60 60 LYS H H 7.534 0.000 1 387 60 60 LYS HA H 4.049 0.000 1 388 60 60 LYS HB2 H 1.791 0.000 1 389 60 60 LYS HB3 H 1.497 0.000 1 390 60 60 LYS HG2 H 1.303 0.000 1 391 60 60 LYS HG3 H 1.303 0.000 1 392 60 60 LYS HD2 H 1.578 0.000 1 393 60 60 LYS HD3 H 1.578 0.000 1 394 60 60 LYS HE2 H 2.917 0.000 1 395 60 60 LYS HE3 H 2.917 0.000 1 396 60 60 LYS N N 115.500 0.000 1 397 61 61 ILE H H 7.610 0.000 1 398 61 61 ILE HA H 4.017 0.000 1 399 61 61 ILE HB H 1.877 0.000 1 400 61 61 ILE HG12 H 1.166 0.000 1 401 61 61 ILE HG13 H 1.222 0.000 1 402 61 61 ILE HG2 H 0.756 0.000 1 403 61 61 ILE HD1 H 0.674 0.000 1 404 61 61 ILE N N 122.005 0.000 1 405 62 62 ARG H H 8.275 0.000 1 406 62 62 ARG HA H 4.240 0.000 1 407 62 62 ARG HB2 H 1.691 0.000 1 408 62 62 ARG HB3 H 1.691 0.000 1 409 62 62 ARG HG2 H 1.570 0.000 1 410 62 62 ARG HG3 H 1.433 0.000 1 411 62 62 ARG HD2 H 3.127 0.000 1 412 62 62 ARG HD3 H 3.127 0.000 1 413 62 62 ARG HE H 7.136 0.000 1 414 62 62 ARG N N 125.942 0.000 1 415 63 63 CYS H H 8.825 0.000 1 416 63 63 CYS HA H 4.715 0.000 1 417 63 63 CYS HB2 H 2.638 0.000 1 418 63 63 CYS HB3 H 3.101 0.000 1 419 63 63 CYS N N 124.892 0.000 1 420 64 64 LEU H H 8.916 0.000 1 421 64 64 LEU HA H 4.201 0.000 1 422 64 64 LEU HB2 H 1.644 0.000 1 423 64 64 LEU HB3 H 1.553 0.000 1 424 64 64 LEU HG H 1.640 0.000 1 425 64 64 LEU HD1 H 0.812 0.000 1 426 64 64 LEU HD2 H 0.889 0.000 1 427 64 64 LEU N N 128.963 0.000 1 428 65 65 GLU H H 7.745 0.000 1 429 65 65 GLU HA H 4.516 0.000 1 430 65 65 GLU HB2 H 1.917 0.000 1 431 65 65 GLU HB3 H 1.917 0.000 1 432 65 65 GLU HG2 H 2.183 0.000 1 433 65 65 GLU HG3 H 2.274 0.000 1 434 65 65 GLU N N 118.390 0.000 1 435 66 66 GLU H H 8.843 0.000 1 436 66 66 GLU HA H 4.690 0.000 1 437 66 66 GLU HB2 H 1.915 0.000 1 438 66 66 GLU HB3 H 2.064 0.000 1 439 66 66 GLU HG2 H 2.234 0.000 1 440 66 66 GLU HG3 H 2.319 0.000 1 441 66 66 GLU N N 127.463 0.000 1 442 67 67 GLN H H 8.432 0.000 1 443 67 67 GLN HA H 4.706 0.000 1 444 67 67 GLN HB2 H 1.862 0.000 1 445 67 67 GLN HB3 H 1.864 0.000 1 446 67 67 GLN HG2 H 1.931 0.000 1 447 67 67 GLN HG3 H 2.125 0.000 1 448 67 67 GLN HE21 H 7.143 0.000 1 449 67 67 GLN HE22 H 6.680 0.000 1 450 67 67 GLN N N 120.372 0.000 1 451 68 68 LEU H H 8.275 0.000 1 452 68 68 LEU HA H 4.234 0.000 1 453 68 68 LEU HB2 H 1.399 0.000 1 454 68 68 LEU HB3 H 1.399 0.000 1 455 68 68 LEU HG H 1.392 0.000 1 456 68 68 LEU HD1 H 0.655 0.000 1 457 68 68 LEU HD2 H 0.699 0.000 1 458 68 68 LEU N N 123.862 0.000 1 459 69 69 GLY H H 7.903 0.000 1 460 69 69 GLY HA2 H 3.928 0.000 1 461 69 69 GLY HA3 H 3.710 0.000 1 462 69 69 GLY N N 109.998 0.000 1 463 70 70 LEU H H 8.196 0.000 1 464 70 70 LEU HA H 4.496 0.000 1 465 70 70 LEU HB2 H 1.573 0.000 1 466 70 70 LEU HB3 H 1.510 0.000 1 467 70 70 LEU HG H 1.450 0.000 1 468 70 70 LEU HD1 H 0.814 0.000 1 469 70 70 LEU HD2 H 0.813 0.000 1 470 70 70 LEU N N 121.948 0.000 1 471 71 71 CYS H H 9.015 0.000 1 472 71 71 CYS HA H 5.039 0.000 1 473 71 71 CYS HB2 H 3.555 0.000 1 474 71 71 CYS HB3 H 2.884 0.000 1 475 71 71 CYS N N 123.681 0.000 1 476 72 72 PRO HA H 4.185 0.000 1 477 72 72 PRO HB2 H 2.114 0.000 1 478 72 72 PRO HB3 H 1.788 0.000 1 479 72 72 PRO HG2 H 1.932 0.000 1 480 72 72 PRO HG3 H 1.792 0.000 1 481 72 72 PRO HD2 H 3.741 0.000 1 482 72 72 PRO HD3 H 3.837 0.000 1 483 73 73 LEU H H 7.226 0.000 1 484 73 73 LEU HA H 4.454 0.000 1 485 73 73 LEU HB2 H 0.854 0.000 1 486 73 73 LEU HB3 H 0.391 0.000 1 487 73 73 LEU HG H 0.965 0.000 1 488 73 73 LEU HD1 H -0.035 0.000 1 489 73 73 LEU HD2 H 0.571 0.000 1 490 73 73 LEU N N 117.734 0.000 1 491 74 74 LYS H H 8.376 0.000 1 492 74 74 LYS HA H 4.057 0.000 1 493 74 74 LYS HB2 H 1.798 0.000 1 494 74 74 LYS HB3 H 1.799 0.000 1 495 74 74 LYS HG2 H 1.300 0.000 1 496 74 74 LYS HG3 H 1.300 0.000 1 497 74 74 LYS HD2 H 1.577 0.000 1 498 74 74 LYS HD3 H 1.490 0.000 1 499 74 74 LYS HE2 H 2.987 0.000 1 500 74 74 LYS HE3 H 2.987 0.000 1 501 74 74 LYS N N 123.519 0.000 1 502 75 75 ARG H H 8.744 0.000 1 503 75 75 ARG HA H 3.961 0.000 1 504 75 75 ARG HB2 H 2.074 0.000 1 505 75 75 ARG HB3 H 2.332 0.000 1 506 75 75 ARG HG2 H 1.649 0.000 1 507 75 75 ARG HG3 H 1.647 0.000 1 508 75 75 ARG HD2 H 3.250 0.000 1 509 75 75 ARG HD3 H 3.250 0.000 1 510 75 75 ARG HE H 7.243 0.000 1 511 75 75 ARG N N 114.598 0.000 1 512 76 76 TRP H H 7.857 0.000 1 513 76 76 TRP HA H 4.698 0.000 1 514 76 76 TRP HB2 H 3.129 0.000 1 515 76 76 TRP HB3 H 3.086 0.000 1 516 76 76 TRP HD1 H 7.326 0.000 1 517 76 76 TRP HE1 H 10.505 0.000 1 518 76 76 TRP HE3 H 7.014 0.000 1 519 76 76 TRP HZ2 H 7.501 0.000 1 520 76 76 TRP HZ3 H 7.090 0.000 1 521 76 76 TRP HH2 H 7.223 0.000 1 522 76 76 TRP N N 121.490 0.000 1 523 76 76 TRP NE1 N 131.573 0.000 1 524 77 77 THR H H 8.857 0.000 1 525 77 77 THR HA H 4.495 0.000 1 526 77 77 THR HB H 3.872 0.000 1 527 77 77 THR HG2 H 1.162 0.000 1 528 77 77 THR N N 118.098 0.000 1 529 78 78 CYS H H 9.127 0.000 1 530 78 78 CYS HA H 4.762 0.000 1 531 78 78 CYS HB2 H 3.436 0.000 1 532 78 78 CYS HB3 H 2.967 0.000 1 533 78 78 CYS N N 125.619 0.000 1 534 79 79 CYS H H 9.192 0.000 1 535 79 79 CYS HA H 5.043 0.000 1 536 79 79 CYS HB2 H 3.107 0.000 1 537 79 79 CYS HB3 H 2.649 0.000 1 538 79 79 CYS N N 130.010 0.000 1 539 80 80 LYS H H 8.894 0.000 1 540 80 80 LYS HA H 4.324 0.000 1 541 80 80 LYS HB2 H 1.636 0.000 1 542 80 80 LYS HB3 H 1.735 0.000 1 543 80 80 LYS HG2 H 1.375 0.000 1 544 80 80 LYS HG3 H 1.375 0.000 1 545 80 80 LYS HD2 H 1.592 0.000 1 546 80 80 LYS HD3 H 1.592 0.000 1 547 80 80 LYS HE2 H 2.948 0.000 1 548 80 80 LYS HE3 H 2.947 0.000 1 549 80 80 LYS N N 127.388 0.000 1 550 81 81 GLU H H 7.948 0.000 1 551 81 81 GLU HA H 4.526 0.000 1 552 81 81 GLU HB2 H 2.047 0.000 1 553 81 81 GLU HB3 H 1.878 0.000 1 554 81 81 GLU HG2 H 2.296 0.000 1 555 81 81 GLU HG3 H 2.251 0.000 1 556 81 81 GLU N N 119.624 0.000 1 557 82 82 ILE H H 7.922 0.000 1 558 82 82 ILE HA H 4.065 0.000 1 559 82 82 ILE HB H 1.733 0.000 1 560 82 82 ILE HG12 H 0.962 0.000 1 561 82 82 ILE HG13 H 1.336 0.000 1 562 82 82 ILE HG2 H 0.798 0.000 1 563 82 82 ILE HD1 H 0.770 0.000 1 564 82 82 ILE N N 126.769 0.000 1 stop_ save_