data_18634 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for the interaction of human -defensins 1 and 6 and its receptors CCR2 corresponding peptide and breast cancer cells ; _BMRB_accession_number 18634 _BMRB_flat_file_name bmr18634.str _Entry_type original _Submission_date 2012-08-02 _Accession_date 2012-08-02 _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 'de Paula' Viviane S. . 2 Gomes Natalia S.F. . 3 Lima Luize G. . 4 Miyamoto Catarina A. . 5 Monteiro Robson Q. . 6 Almeida Fabio C.L. . 7 Valente 'Ana Paula' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 246 "13C chemical shifts" 183 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-30 update BMRB 'update entry citation' 2013-08-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18635 'Backbone resonance assignments of human beta-defensin 1' stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unique properties of human beta-defensin 6 (hBD6) and glycosaminoglycan complex: sandwich-like dimerization and competition with the chemokine receptor 2 (CCR2) binding site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24970887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Paula' Viviane S. . 2 Pomin Vitor H. . 3 Valente 'Ana Paula' P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 33 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22969 _Page_last 22979 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human beta-defensins 1 and 6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human beta-defensin 6' $HbD6 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_HbD6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human beta-defensin 6' _Molecular_mass 5030.929 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; FFDEKCNKLKGTCKNNCGKN EELIALCQKSLKCCRTIQPS GSIID ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PHE 3 ASP 4 GLU 5 LYS 6 CYS 7 ASN 8 LYS 9 LEU 10 LYS 11 GLY 12 THR 13 CYS 14 LYS 15 ASN 16 ASN 17 CYS 18 GLY 19 LYS 20 ASN 21 GLU 22 GLU 23 LEU 24 ILE 25 ALA 26 LEU 27 CYS 28 GLN 29 LYS 30 SER 31 LEU 32 LYS 33 CYS 34 CYS 35 ARG 36 THR 37 ILE 38 GLN 39 PRO 40 SER 41 GLY 42 SER 43 ILE 44 ILE 45 ASP 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 $HbD6 Human 9606 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 $HbD6 '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HbD6 0.6 mM . . '[U-99% 13C; U-99% 15N]' 'sodium phosphate' . mM 0.2 0.6 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 5 . mM pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 'human beta-defensin 6' _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 PHE HA H 4.564 0.020 1 2 1 1 PHE HB2 H 3.027 0.020 2 3 1 1 PHE HB3 H 2.945 0.020 2 4 1 1 PHE HD1 H 7.177 0.020 1 5 1 1 PHE C C 174.879 0.3 1 6 1 1 PHE H H 8.444 0.020 1 7 1 1 PHE CA C 57.311 0.3 1 8 1 1 PHE CB C 39.772 0.3 1 9 1 1 PHE N N 122.106 0.3 1 10 2 2 PHE H H 8.199 0.020 1 11 2 2 PHE HA H 4.564 0.020 1 12 2 2 PHE HB2 H 3.006 0.020 2 13 2 2 PHE HB3 H 2.957 0.020 2 14 2 2 PHE C C 174.437 0.3 1 15 2 2 PHE CA C 57.587 0.3 1 16 2 2 PHE CB C 39.817 0.3 1 17 2 2 PHE N N 123.664 0.3 1 18 3 3 ASP H H 8.048 0.020 1 19 3 3 ASP HA H 4.542 0.020 1 20 3 3 ASP HB2 H 2.681 0.020 2 21 3 3 ASP HB3 H 2.607 0.020 2 22 3 3 ASP C C 175.375 0.3 1 23 3 3 ASP CA C 54.078 0.3 1 24 3 3 ASP CB C 44.296 0.3 1 25 3 3 ASP N N 125.178 0.3 1 26 4 4 GLU H H 8.799 0.020 1 27 4 4 GLU HA H 3.858 0.020 1 28 4 4 GLU HB2 H 2.132 0.020 2 29 4 4 GLU HB3 H 2.024 0.020 2 30 4 4 GLU HG2 H 2.357 0.020 2 31 4 4 GLU HG3 H 2.317 0.020 2 32 4 4 GLU C C 178.019 0.3 1 33 4 4 GLU CA C 59.491 0.3 1 34 4 4 GLU CB C 29.289 0.3 1 35 4 4 GLU CG C 35.768 0.3 1 36 4 4 GLU N N 125.948 0.3 1 37 5 5 LYS H H 8.130 0.020 1 38 5 5 LYS HA H 3.970 0.020 1 39 5 5 LYS HB2 H 1.862 0.020 2 40 5 5 LYS HB3 H 1.906 0.020 2 41 5 5 LYS HG2 H 1.320 0.020 1 42 5 5 LYS HD2 H 1.615 0.020 2 43 5 5 LYS HD3 H 1.521 0.020 2 44 5 5 LYS HE2 H 2.885 0.020 2 45 5 5 LYS HE3 H 2.925 0.020 2 46 5 5 LYS C C 178.428 0.3 1 47 5 5 LYS CA C 59.307 0.3 1 48 5 5 LYS CB C 31.738 0.3 1 49 5 5 LYS CG C 24.770 0.3 1 50 5 5 LYS CD C 26.832 0.3 1 51 5 5 LYS CE C 41.738 0.3 1 52 5 5 LYS N N 119.906 0.3 1 53 6 6 CYS H H 8.386 0.020 1 54 6 6 CYS HA H 4.260 0.020 1 55 6 6 CYS HB2 H 3.087 0.020 2 56 6 6 CYS HB3 H 2.879 0.020 2 57 6 6 CYS C C 176.638 0.3 1 58 6 6 CYS CA C 57.150 0.3 1 59 6 6 CYS CB C 37.757 0.3 1 60 6 6 CYS N N 117.559 0.3 1 61 7 7 ASN H H 8.321 0.020 1 62 7 7 ASN HA H 4.485 0.020 1 63 7 7 ASN HB2 H 2.786 0.020 2 64 7 7 ASN HB3 H 2.698 0.020 2 65 7 7 ASN C C 179.504 0.3 1 66 7 7 ASN CA C 56.747 0.3 1 67 7 7 ASN CB C 38.712 0.3 1 68 7 7 ASN N N 116.853 0.3 1 69 8 8 LYS H H 8.186 0.020 1 70 8 8 LYS HA H 4.110 0.020 1 71 8 8 LYS HB2 H 2.013 0.020 2 72 8 8 LYS HB3 H 1.972 0.020 2 73 8 8 LYS HG2 H 1.427 0.020 1 74 8 8 LYS HD2 H 1.700 0.020 2 75 8 8 LYS HD3 H 1.585 0.020 2 76 8 8 LYS HE2 H 3.007 0.020 1 77 8 8 LYS C C 178.099 0.3 1 78 8 8 LYS CA C 58.914 0.3 1 79 8 8 LYS CB C 31.775 0.3 1 80 8 8 LYS CG C 24.684 0.3 1 81 8 8 LYS CD C 29.029 0.3 1 82 8 8 LYS CE C 41.906 0.3 1 83 8 8 LYS N N 121.913 0.3 1 84 9 9 LEU H H 7.370 0.020 1 85 9 9 LEU HA H 4.253 0.020 1 86 9 9 LEU HB2 H 1.786 0.020 2 87 9 9 LEU HB3 H 1.626 0.020 2 88 9 9 LEU HG H 1.464 0.020 1 89 9 9 LEU HD1 H 0.843 0.020 1 90 9 9 LEU HD2 H 0.787 0.020 1 91 9 9 LEU C C 175.073 0.3 1 92 9 9 LEU CA C 54.541 0.3 1 93 9 9 LEU CB C 41.942 0.3 1 94 9 9 LEU CG C 26.714 0.3 1 95 9 9 LEU CD1 C 25.046 0.3 1 96 9 9 LEU CD2 C 25.318 0.3 1 97 9 9 LEU N N 118.681 0.3 1 98 10 10 LYS H H 7.845 0.020 1 99 10 10 LYS HA H 4.040 0.020 1 100 10 10 LYS HB2 H 2.252 0.020 2 101 10 10 LYS HB3 H 2.042 0.020 2 102 10 10 LYS HG2 H 1.375 0.020 2 103 10 10 LYS HG3 H 1.302 0.020 2 104 10 10 LYS HD2 H 1.720 0.020 2 105 10 10 LYS HD3 H 1.665 0.020 2 106 10 10 LYS HE2 H 2.976 0.020 2 107 10 10 LYS HE3 H 2.852 0.020 2 108 10 10 LYS C C 176.223 0.3 1 109 10 10 LYS CA C 56.895 0.3 1 110 10 10 LYS CB C 28.163 0.3 1 111 10 10 LYS CG C 24.696 0.3 1 112 10 10 LYS CD C 28.804 0.3 1 113 10 10 LYS CE C 41.602 0.3 1 114 10 10 LYS N N 111.341 0.3 1 115 11 11 GLY H H 7.979 0.020 1 116 11 11 GLY HA2 H 4.716 0.020 2 117 11 11 GLY HA3 H 3.344 0.020 2 118 11 11 GLY C C 173.371 0.3 1 119 11 11 GLY CA C 43.347 0.3 1 120 11 11 GLY N N 104.812 0.3 1 121 12 12 THR H H 8.536 0.020 1 122 12 12 THR HA H 4.383 0.020 1 123 12 12 THR HB H 3.873 0.020 1 124 12 12 THR HG2 H 1.194 0.020 1 125 12 12 THR C C 173.276 0.3 1 126 12 12 THR CA C 61.361 0.3 1 127 12 12 THR CB C 71.796 0.3 1 128 12 12 THR CG2 C 21.273 0.3 1 129 12 12 THR N N 112.873 0.3 1 130 13 13 CYS H H 8.925 0.020 1 131 13 13 CYS HA H 5.574 0.020 1 132 13 13 CYS HB2 H 3.089 0.020 2 133 13 13 CYS HB3 H 2.776 0.020 2 134 13 13 CYS C C 174.596 0.3 1 135 13 13 CYS CA C 53.669 0.3 1 136 13 13 CYS CB C 41.165 0.3 1 137 13 13 CYS N N 124.742 0.3 1 138 14 14 LYS H H 9.808 0.020 1 139 14 14 LYS HA H 4.798 0.020 1 140 14 14 LYS HB2 H 2.048 0.020 2 141 14 14 LYS HB3 H 1.691 0.020 2 142 14 14 LYS HG2 H 1.324 0.020 2 143 14 14 LYS HG3 H 1.295 0.020 2 144 14 14 LYS HE2 H 2.898 0.020 2 145 14 14 LYS HE3 H 2.782 0.020 2 146 14 14 LYS C C 175.428 0.3 1 147 14 14 LYS CA C 55.168 0.3 1 148 14 14 LYS CB C 37.035 0.3 1 149 14 14 LYS CG C 24.398 0.3 1 150 14 14 LYS CE C 41.433 0.3 1 151 14 14 LYS N N 123.415 0.3 1 152 15 15 ASN H H 8.983 0.020 1 153 15 15 ASN HA H 4.428 0.020 1 154 15 15 ASN HB2 H 2.787 0.020 1 155 15 15 ASN HD21 H 7.873 0.020 1 156 15 15 ASN HD22 H 7.111 0.020 1 157 15 15 ASN C C 174.925 0.3 1 158 15 15 ASN CA C 56.713 0.3 1 159 15 15 ASN CB C 38.173 0.3 1 160 15 15 ASN N N 119.047 0.3 1 161 15 15 ASN ND2 N 113.209 0.3 1 162 16 16 ASN H H 7.585 0.020 1 163 16 16 ASN HA H 4.680 0.020 1 164 16 16 ASN HB2 H 2.551 0.020 2 165 16 16 ASN HB3 H 2.613 0.020 2 166 16 16 ASN HD21 H 7.559 0.020 1 167 16 16 ASN HD22 H 6.935 0.020 1 168 16 16 ASN C C 173.364 0.3 1 169 16 16 ASN CA C 52.914 0.3 1 170 16 16 ASN CB C 41.971 0.3 1 171 16 16 ASN N N 112.118 0.3 1 172 16 16 ASN ND2 N 114.496 0.3 1 173 17 17 CYS H H 8.808 0.020 1 174 17 17 CYS HA H 4.926 0.020 1 175 17 17 CYS HB2 H 3.184 0.020 2 176 17 17 CYS HB3 H 2.745 0.020 2 177 17 17 CYS C C 175.705 0.3 1 178 17 17 CYS CA C 52.163 0.3 1 179 17 17 CYS CB C 34.357 0.3 1 180 17 17 CYS N N 119.500 0.3 1 181 18 18 GLY H H 9.632 0.020 1 182 18 18 GLY HA2 H 4.324 0.020 2 183 18 18 GLY HA3 H 3.721 0.020 2 184 18 18 GLY C C 174.103 0.3 1 185 18 18 GLY CA C 43.613 0.3 1 186 18 18 GLY N N 111.712 0.3 1 187 19 19 LYS H H 8.473 0.020 1 188 19 19 LYS HA H 4.088 0.020 1 189 19 19 LYS HB2 H 1.809 0.020 2 190 19 19 LYS HB3 H 1.767 0.020 2 191 19 19 LYS HG2 H 1.480 0.020 1 192 19 19 LYS HD2 H 1.594 0.020 1 193 19 19 LYS HE2 H 2.983 0.020 1 194 19 19 LYS C C 177.157 0.3 1 195 19 19 LYS CA C 58.046 0.3 1 196 19 19 LYS CB C 31.998 0.3 1 197 19 19 LYS CG C 24.463 0.3 1 198 19 19 LYS CD C 29.099 0.3 1 199 19 19 LYS CE C 41.877 0.3 1 200 19 19 LYS N N 119.559 0.3 1 201 20 20 ASN H H 8.761 0.020 1 202 20 20 ASN HA H 4.688 0.020 1 203 20 20 ASN HB2 H 3.019 0.020 2 204 20 20 ASN HB3 H 2.952 0.020 2 205 20 20 ASN HD21 H 7.657 0.020 1 206 20 20 ASN HD22 H 6.971 0.020 1 207 20 20 ASN C C 173.531 0.3 1 208 20 20 ASN CA C 52.863 0.3 1 209 20 20 ASN CB C 37.483 0.3 1 210 20 20 ASN N N 116.264 0.3 1 211 20 20 ASN ND2 N 112.690 0.3 1 212 21 21 GLU H H 7.528 0.020 1 213 21 21 GLU HA H 5.003 0.020 1 214 21 21 GLU HB2 H 2.129 0.020 2 215 21 21 GLU HB3 H 1.582 0.020 2 216 21 21 GLU HG2 H 1.845 0.020 1 217 21 21 GLU C C 174.510 0.3 1 218 21 21 GLU CA C 54.030 0.3 1 219 21 21 GLU CB C 33.993 0.3 1 220 21 21 GLU CG C 36.162 0.3 1 221 21 21 GLU N N 115.857 0.3 1 222 22 22 GLU H H 9.041 0.020 1 223 22 22 GLU HA H 4.723 0.020 1 224 22 22 GLU HB2 H 1.895 0.020 2 225 22 22 GLU HB3 H 1.793 0.020 2 226 22 22 GLU HG2 H 2.180 0.020 1 227 22 22 GLU C C 174.187 0.3 1 228 22 22 GLU CA C 52.898 0.3 1 229 22 22 GLU CB C 32.277 0.3 1 230 22 22 GLU CG C 34.639 0.3 1 231 22 22 GLU N N 118.077 0.3 1 232 23 23 LEU H H 8.601 0.020 1 233 23 23 LEU HA H 4.709 0.020 1 234 23 23 LEU HB2 H 1.886 0.020 2 235 23 23 LEU HB3 H 1.505 0.020 2 236 23 23 LEU HG H 1.455 0.020 1 237 23 23 LEU HD1 H 0.999 0.020 1 238 23 23 LEU HD2 H 0.829 0.020 1 239 23 23 LEU C C 177.413 0.3 1 240 23 23 LEU CA C 55.276 0.3 1 241 23 23 LEU CB C 41.991 0.3 1 242 23 23 LEU CG C 27.365 0.3 1 243 23 23 LEU CD1 C 25.630 0.3 1 244 23 23 LEU CD2 C 25.076 0.3 1 245 23 23 LEU N N 126.309 0.3 1 246 24 24 ILE H H 8.721 0.020 1 247 24 24 ILE HA H 4.653 0.020 1 248 24 24 ILE HB H 1.914 0.020 1 249 24 24 ILE HG12 H 1.130 0.020 1 250 24 24 ILE HG2 H 0.828 0.020 1 251 24 24 ILE HD1 H 0.783 0.020 1 252 24 24 ILE C C 174.700 0.3 1 253 24 24 ILE CA C 60.479 0.3 1 254 24 24 ILE CB C 40.046 0.3 1 255 24 24 ILE CG1 C 25.978 0.3 1 256 24 24 ILE CG2 C 17.818 0.3 1 257 24 24 ILE CD1 C 15.229 0.3 1 258 24 24 ILE N N 121.545 0.3 1 259 25 25 ALA H H 7.958 0.020 1 260 25 25 ALA HA H 4.423 0.020 1 261 25 25 ALA HB H 1.334 0.020 1 262 25 25 ALA C C 174.240 0.3 1 263 25 25 ALA CA C 51.246 0.3 1 264 25 25 ALA CB C 19.667 0.3 1 265 25 25 ALA N N 120.819 0.3 1 266 26 26 LEU H H 8.484 0.020 1 267 26 26 LEU HA H 4.779 0.020 1 268 26 26 LEU HB2 H 1.660 0.020 2 269 26 26 LEU HB3 H 1.640 0.020 2 270 26 26 LEU HG H 1.373 0.020 1 271 26 26 LEU HD1 H 0.808 0.020 1 272 26 26 LEU HD2 H 0.899 0.020 1 273 26 26 LEU C C 177.907 0.3 1 274 26 26 LEU CA C 54.073 0.3 1 275 26 26 LEU CB C 42.299 0.3 1 276 26 26 LEU CD1 C 24.702 0.3 1 277 26 26 LEU CD2 C 25.329 0.3 1 278 26 26 LEU N N 118.218 0.3 1 279 27 27 CYS H H 8.112 0.020 1 280 27 27 CYS HA H 4.878 0.020 1 281 27 27 CYS HB2 H 3.415 0.020 2 282 27 27 CYS HB3 H 3.315 0.020 2 283 27 27 CYS C C 173.120 0.3 1 284 27 27 CYS CA C 55.359 0.3 1 285 27 27 CYS CB C 47.160 0.3 1 286 27 27 CYS N N 117.671 0.3 1 287 28 28 GLN H H 8.723 0.020 1 288 28 28 GLN HA H 4.223 0.020 1 289 28 28 GLN HB2 H 2.240 0.020 2 290 28 28 GLN HB3 H 2.088 0.020 2 291 28 28 GLN HG2 H 2.483 0.020 2 292 28 28 GLN HG3 H 2.442 0.020 2 293 28 28 GLN C C 175.009 0.3 1 294 28 28 GLN CA C 56.521 0.3 1 295 28 28 GLN CB C 28.901 0.3 1 296 28 28 GLN CG C 33.903 0.3 1 297 28 28 GLN N N 118.085 0.3 1 298 29 29 LYS H H 8.700 0.020 1 299 29 29 LYS HA H 3.877 0.020 1 300 29 29 LYS HB2 H 1.841 0.020 2 301 29 29 LYS HB3 H 1.877 0.020 2 302 29 29 LYS HG2 H 1.340 0.020 1 303 29 29 LYS HD2 H 1.604 0.020 2 304 29 29 LYS HD3 H 1.542 0.020 2 305 29 29 LYS HE2 H 3.008 0.020 2 306 29 29 LYS HE3 H 2.929 0.020 2 307 29 29 LYS C C 176.056 0.3 1 308 29 29 LYS CA C 57.308 0.3 1 309 29 29 LYS CB C 29.695 0.3 1 310 29 29 LYS CG C 25.157 0.3 1 311 29 29 LYS CD C 28.964 0.3 1 312 29 29 LYS CE C 41.833 0.3 1 313 29 29 LYS N N 114.342 0.3 1 314 30 30 SER H H 8.296 0.020 1 315 30 30 SER HA H 4.187 0.020 1 316 30 30 SER HB2 H 3.924 0.020 1 317 30 30 SER C C 174.152 0.3 1 318 30 30 SER CA C 59.266 0.3 1 319 30 30 SER CB C 62.216 0.3 1 320 30 30 SER N N 108.905 0.3 1 321 31 31 LEU H H 7.241 0.020 1 322 31 31 LEU HA H 4.463 0.020 1 323 31 31 LEU HB2 H 1.738 0.020 2 324 31 31 LEU HB3 H 1.223 0.020 2 325 31 31 LEU HG H 1.549 0.020 1 326 31 31 LEU HD1 H 0.611 0.020 1 327 31 31 LEU HD2 H 0.604 0.020 1 328 31 31 LEU C C 175.445 0.3 1 329 31 31 LEU CA C 54.185 0.3 1 330 31 31 LEU CB C 42.472 0.3 1 331 31 31 LEU CG C 27.133 0.3 1 332 31 31 LEU CD1 C 25.242 0.3 1 333 31 31 LEU CD2 C 22.317 0.3 1 334 31 31 LEU N N 120.190 0.3 1 335 32 32 LYS H H 9.005 0.020 1 336 32 32 LYS HA H 4.336 0.020 1 337 32 32 LYS HB2 H 1.730 0.020 2 338 32 32 LYS HB3 H 1.650 0.020 2 339 32 32 LYS HG2 H 1.176 0.020 1 340 32 32 LYS HD2 H 1.511 0.020 2 341 32 32 LYS HD3 H 1.426 0.020 2 342 32 32 LYS HE2 H 2.959 0.020 2 343 32 32 LYS HE3 H 2.927 0.020 2 344 32 32 LYS C C 173.519 0.3 1 345 32 32 LYS CA C 55.556 0.3 1 346 32 32 LYS CB C 34.285 0.3 1 347 32 32 LYS CG C 26.679 0.3 1 348 32 32 LYS CD C 24.661 0.3 1 349 32 32 LYS CE C 42.012 0.3 1 350 32 32 LYS N N 121.116 0.3 1 351 33 33 CYS H H 8.608 0.020 1 352 33 33 CYS HA H 4.869 0.020 1 353 33 33 CYS HB2 H 2.869 0.020 2 354 33 33 CYS HB3 H 2.518 0.020 2 355 33 33 CYS C C 173.079 0.3 1 356 33 33 CYS CA C 55.180 0.3 1 357 33 33 CYS CB C 38.756 0.3 1 358 33 33 CYS N N 120.508 0.3 1 359 34 34 CYS H H 8.906 0.020 1 360 34 34 CYS HA H 5.572 0.020 1 361 34 34 CYS HB2 H 2.790 0.020 2 362 34 34 CYS HB3 H 2.552 0.020 2 363 34 34 CYS C C 174.423 0.3 1 364 34 34 CYS CA C 53.412 0.3 1 365 34 34 CYS CB C 43.029 0.3 1 366 34 34 CYS N N 128.539 0.3 1 367 35 35 ARG H H 9.292 0.020 1 368 35 35 ARG HA H 5.039 0.020 1 369 35 35 ARG HB2 H 1.929 0.020 2 370 35 35 ARG HB3 H 1.500 0.020 2 371 35 35 ARG HG2 H 1.815 0.020 2 372 35 35 ARG HG3 H 1.801 0.020 2 373 35 35 ARG HD2 H 3.311 0.020 2 374 35 35 ARG HD3 H 3.081 0.020 2 375 35 35 ARG C C 174.660 0.3 1 376 35 35 ARG CA C 54.819 0.3 1 377 35 35 ARG CB C 35.473 0.3 1 378 35 35 ARG CG C 25.832 0.3 1 379 35 35 ARG CD C 44.187 0.3 1 380 35 35 ARG N N 124.239 0.3 1 381 36 36 THR H H 8.909 0.020 1 382 36 36 THR HA H 4.362 0.020 1 383 36 36 THR HB H 4.076 0.020 1 384 36 36 THR HG2 H 1.336 0.020 1 385 36 36 THR C C 174.220 0.3 1 386 36 36 THR CA C 64.122 0.3 1 387 36 36 THR CB C 69.080 0.3 1 388 36 36 THR CG2 C 21.757 0.3 1 389 36 36 THR N N 123.296 0.3 1 390 37 37 ILE H H 8.442 0.020 1 391 37 37 ILE HA H 3.938 0.020 1 392 37 37 ILE HB H 1.668 0.020 1 393 37 37 ILE HG12 H 1.382 0.020 1 394 37 37 ILE HG2 H 0.846 0.020 1 395 37 37 ILE HD1 H 0.779 0.020 1 396 37 37 ILE C C 175.689 0.3 1 397 37 37 ILE CA C 62.229 0.3 1 398 37 37 ILE CB C 38.449 0.3 1 399 37 37 ILE CG1 C 28.186 0.3 1 400 37 37 ILE CG2 C 17.091 0.3 1 401 37 37 ILE CD1 C 13.255 0.3 1 402 37 37 ILE N N 127.087 0.3 1 403 38 38 GLN H H 8.533 0.020 1 404 38 38 GLN HA H 4.668 0.020 1 405 38 38 GLN HB2 H 1.940 0.020 1 406 38 38 GLN HG2 H 2.389 0.020 2 407 38 38 GLN HG3 H 2.118 0.020 2 408 38 38 GLN CA C 53.000 0.3 1 409 38 38 GLN CB C 28.772 0.3 1 410 38 38 GLN N N 126.040 0.3 1 411 39 39 PRO HA H 4.450 0.020 1 412 39 39 PRO HB2 H 2.330 0.020 2 413 39 39 PRO HB3 H 1.955 0.020 2 414 39 39 PRO HG2 H 2.055 0.020 2 415 39 39 PRO HG3 H 2.012 0.020 2 416 39 39 PRO HD2 H 3.849 0.020 2 417 39 39 PRO HD3 H 3.702 0.020 2 418 39 39 PRO C C 177.002 0.3 1 419 39 39 PRO CA C 63.044 0.3 1 420 39 39 PRO CB C 31.878 0.3 1 421 39 39 PRO CG C 27.158 0.3 1 422 39 39 PRO CD C 50.406 0.3 1 423 40 40 SER H H 8.483 0.020 1 424 40 40 SER HA H 4.430 0.020 1 425 40 40 SER HB2 H 3.906 0.020 2 426 40 40 SER HB3 H 3.829 0.020 2 427 40 40 SER C C 175.136 0.3 1 428 40 40 SER CA C 58.323 0.3 1 429 40 40 SER CB C 63.715 0.3 1 430 40 40 SER N N 116.156 0.3 1 431 41 41 GLY H H 8.484 0.020 1 432 41 41 GLY HA2 H 3.981 0.020 2 433 41 41 GLY HA3 H 4.051 0.020 2 434 41 41 GLY C C 173.994 0.3 1 435 41 41 GLY CA C 44.970 0.3 1 436 41 41 GLY N N 111.050 0.3 1 437 42 42 SER H H 8.041 0.020 1 438 42 42 SER HA H 4.488 0.020 1 439 42 42 SER HB2 H 3.833 0.020 1 440 42 42 SER C C 174.086 0.3 1 441 42 42 SER CA C 57.926 0.3 1 442 42 42 SER CB C 63.734 0.3 1 443 42 42 SER N N 115.502 0.3 1 444 43 43 ILE H H 8.234 0.020 1 445 43 43 ILE HA H 4.049 0.020 1 446 43 43 ILE HB H 1.895 0.020 1 447 43 43 ILE HG12 H 1.327 0.020 2 448 43 43 ILE HG13 H 1.129 0.020 2 449 43 43 ILE HG2 H 0.827 0.020 1 450 43 43 ILE HD1 H 0.869 0.020 1 451 43 43 ILE C C 175.900 0.3 1 452 43 43 ILE CA C 62.197 0.3 1 453 43 43 ILE CB C 38.683 0.3 1 454 43 43 ILE CG1 C 25.507 0.3 1 455 43 43 ILE CG2 C 17.087 0.3 1 456 43 43 ILE CD1 C 12.546 0.3 1 457 43 43 ILE N N 122.733 0.3 1 458 44 44 ILE H H 8.234 0.020 1 459 44 44 ILE HA H 4.225 0.020 1 460 44 44 ILE HB H 1.895 0.020 1 461 44 44 ILE HG12 H 1.134 0.020 1 462 44 44 ILE HG2 H 0.914 0.020 1 463 44 44 ILE HD1 H 0.776 0.020 1 464 44 44 ILE C C 174.924 0.3 1 465 44 44 ILE CA C 60.855 0.3 1 466 44 44 ILE CB C 38.406 0.3 1 467 44 44 ILE CG1 C 26.480 0.3 1 468 44 44 ILE CG2 C 17.357 0.3 1 469 44 44 ILE CD1 C 13.334 0.3 1 470 44 44 ILE N N 125.236 0.3 1 471 45 45 ASP H H 7.951 0.020 1 472 45 45 ASP HA H 4.239 0.020 1 473 45 45 ASP HB2 H 2.552 0.020 1 474 45 45 ASP CA C 54.578 0.3 1 475 45 45 ASP CB C 42.036 0.3 1 476 45 45 ASP N N 129.898 0.3 1 stop_ save_