data_30520 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A consensus human beta defensin ; _BMRB_accession_number 30520 _BMRB_flat_file_name bmr30520.str _Entry_type original _Submission_date 2018-09-22 _Accession_date 2018-09-22 _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 Amero C. . . 2 Villegas-Moreno J. . . 3 Rodriguez A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "13C chemical shifts" 94 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-22 update BMRB 'update entry citation' 2019-08-23 original author 'original release' stop_ _Original_release_date 2018-10-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antimicrobial Activity and Structure of a Consensus Human beta-Defensin and Its Comparison to a Novel Putative hBD10 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31325337 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rodriguez A. . . 2 Pedersen M. O. . 3 Villegas E. . . 4 Rivas-Santiago B. . . 5 Villegas-Moreno J. . . 6 Amero C. . . 7 Norton R. S. . 8 Corzo G. . . stop_ _Journal_abbreviation Proteins _Journal_volume 88 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 186 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human beta-defensin' _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 3743.524 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; KKCWNGGRCRKKCKENEKPI GYCRNGKKCCVN ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 CYS 4 TRP 5 ASN 6 GLY 7 GLY 8 ARG 9 CYS 10 ARG 11 LYS 12 LYS 13 CYS 14 LYS 15 GLU 16 ASN 17 GLU 18 LYS 19 PRO 20 ILE 21 GLY 22 TYR 23 CYS 24 ARG 25 ASN 26 GLY 27 LYS 28 LYS 29 CYS 30 CYS 31 VAL 32 ASN 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 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.3 mg/mL peptide, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _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 . 'Not defined' pH 5.6 . 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 water H 1 protons ppm 4.772 internal direct . . . 1.0 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 COSY' '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 2 2 LYS H H 8.211 0.000 1 2 2 2 LYS HA H 4.169 0.000 1 3 2 2 LYS HB2 H 1.905 0.000 2 4 2 2 LYS HB3 H 1.888 0.000 2 5 2 2 LYS HG2 H 1.272 0.000 2 6 2 2 LYS HG3 H 1.241 0.000 2 7 2 2 LYS HD2 H 1.656 0.000 2 8 2 2 LYS HD3 H 1.630 0.000 2 9 2 2 LYS HE2 H 3.254 0.000 2 10 2 2 LYS HE3 H 3.222 0.000 2 11 2 2 LYS CA C 58.078 0.000 1 12 2 2 LYS CB C 32.000 0.000 1 13 2 2 LYS CG C 25.710 0.000 1 14 2 2 LYS CD C 27.047 0.000 1 15 2 2 LYS CE C 41.364 0.000 1 16 3 3 CYS H H 8.040 0.000 1 17 3 3 CYS HA H 4.473 0.000 1 18 3 3 CYS HB2 H 2.641 0.000 2 19 3 3 CYS HB3 H 2.770 0.000 2 20 3 3 CYS CA C 56.088 0.000 1 21 3 3 CYS CB C 41.528 0.000 1 22 3 3 CYS N N 118.815 0.000 1 23 4 4 TRP H H 7.344 0.000 1 24 4 4 TRP HA H 4.589 0.000 1 25 4 4 TRP HB2 H 3.269 0.000 2 26 4 4 TRP HB3 H 3.321 0.000 2 27 4 4 TRP HD1 H 7.224 0.000 1 28 4 4 TRP HE1 H 7.711 0.000 1 29 4 4 TRP HZ2 H 7.479 0.000 1 30 4 4 TRP HZ3 H 7.156 0.000 1 31 4 4 TRP HH2 H 7.270 0.000 1 32 4 4 TRP CA C 57.280 0.000 1 33 4 4 TRP CB C 29.190 0.000 1 34 4 4 TRP N N 121.516 0.000 1 35 4 4 TRP NE1 N 127.000 0.000 1 36 5 5 ASN H H 8.561 0.000 1 37 5 5 ASN HA H 4.360 0.000 1 38 5 5 ASN HB2 H 2.461 0.000 2 39 5 5 ASN HB3 H 2.914 0.000 2 40 5 5 ASN HD21 H 6.815 0.000 1 41 5 5 ASN HD22 H 7.086 0.000 1 42 5 5 ASN CA C 53.463 0.000 1 43 5 5 ASN CB C 37.025 0.000 1 44 5 5 ASN N N 122.275 0.000 1 45 5 5 ASN ND2 N 110.782 0.000 1 46 6 6 GLY H H 8.347 0.000 1 47 6 6 GLY HA2 H 4.082 0.000 2 48 6 6 GLY HA3 H 3.751 0.000 2 49 6 6 GLY CA C 45.335 0.000 1 50 6 6 GLY N N 105.544 0.000 1 51 7 7 GLY H H 7.820 0.000 1 52 7 7 GLY HA2 H 3.417 0.000 2 53 7 7 GLY HA3 H 4.292 0.000 2 54 7 7 GLY CA C 45.314 0.000 1 55 7 7 GLY N N 107.784 0.000 1 56 8 8 ARG H H 8.548 0.000 1 57 8 8 ARG HA H 4.764 0.000 1 58 8 8 ARG HB2 H 1.739 0.000 2 59 8 8 ARG HB3 H 1.706 0.000 2 60 8 8 ARG HG2 H 1.626 0.000 2 61 8 8 ARG HG3 H 1.575 0.000 2 62 8 8 ARG HD2 H 3.148 0.000 2 63 8 8 ARG HD3 H 3.205 0.000 2 64 8 8 ARG CA C 53.768 0.000 1 65 8 8 ARG CB C 28.745 0.000 1 66 8 8 ARG CG C 26.984 0.000 1 67 8 8 ARG CD C 42.663 0.000 1 68 8 8 ARG N N 118.911 0.000 1 69 9 9 CYS H H 8.542 0.000 1 70 9 9 CYS HA H 5.523 0.000 1 71 9 9 CYS HB2 H 2.731 0.000 2 72 9 9 CYS HB3 H 2.958 0.000 2 73 9 9 CYS CA C 54.564 0.000 1 74 9 9 CYS CB C 36.930 0.000 1 75 9 9 CYS N N 117.442 0.000 1 76 10 10 ARG H H 9.682 0.000 1 77 10 10 ARG HA H 4.887 0.000 1 78 10 10 ARG HB2 H 1.522 0.000 2 79 10 10 ARG HB3 H 1.799 0.000 2 80 10 10 ARG HG2 H 1.241 0.000 1 81 10 10 ARG HG3 H 1.241 0.000 1 82 10 10 ARG CA C 55.257 0.000 1 83 10 10 ARG CB C 33.000 0.000 1 84 10 10 ARG CG C 27.501 0.000 1 85 10 10 ARG CD C 42.695 0.000 1 86 10 10 ARG N N 123.816 0.000 1 87 11 11 LYS H H 8.329 0.000 1 88 11 11 LYS HA H 4.114 0.000 1 89 11 11 LYS HB2 H 1.329 0.000 2 90 11 11 LYS HB3 H 1.891 0.000 2 91 11 11 LYS HG2 H 1.351 0.000 2 92 11 11 LYS HG3 H 1.458 0.000 2 93 11 11 LYS HD2 H 1.747 0.000 2 94 11 11 LYS HD3 H 1.757 0.000 2 95 11 11 LYS HE2 H 3.022 0.000 2 96 11 11 LYS HE3 H 3.003 0.000 2 97 11 11 LYS CA C 59.529 0.000 1 98 11 11 LYS CB C 33.143 0.000 1 99 11 11 LYS CG C 24.000 0.000 1 100 11 11 LYS CD C 29.032 0.000 1 101 11 11 LYS CE C 41.643 0.000 1 102 12 12 LYS H H 7.397 0.000 1 103 12 12 LYS HA H 4.321 0.000 1 104 12 12 LYS HB2 H 1.687 0.000 2 105 12 12 LYS HB3 H 1.668 0.000 2 106 12 12 LYS HG2 H 1.404 0.000 2 107 12 12 LYS HG3 H 1.388 0.000 2 108 12 12 LYS HD2 H 1.641 0.000 2 109 12 12 LYS HD3 H 1.656 0.000 2 110 12 12 LYS HE2 H 3.009 0.000 2 111 12 12 LYS HE3 H 3.002 0.000 2 112 12 12 LYS CA C 54.540 0.000 1 113 12 12 LYS CB C 32.928 0.000 1 114 12 12 LYS CG C 24.000 0.000 1 115 12 12 LYS CD C 28.647 0.000 1 116 12 12 LYS CE C 41.230 0.000 1 117 12 12 LYS N N 115.498 0.000 1 118 13 13 CYS H H 8.803 0.000 1 119 13 13 CYS HA H 4.801 0.000 1 120 13 13 CYS HB2 H 2.648 0.000 2 121 13 13 CYS HB3 H 3.316 0.000 2 122 13 13 CYS CA C 53.726 0.000 1 123 13 13 CYS CB C 34.172 0.000 1 124 13 13 CYS N N 121.984 0.000 1 125 14 14 LYS H H 8.663 0.000 1 126 14 14 LYS HA H 4.277 0.000 1 127 14 14 LYS HB2 H 1.432 0.000 2 128 14 14 LYS HB3 H 2.012 0.000 2 129 14 14 LYS HG2 H 1.454 0.000 2 130 14 14 LYS HG3 H 1.439 0.000 2 131 14 14 LYS HD2 H 1.670 0.000 2 132 14 14 LYS HD3 H 1.658 0.000 2 133 14 14 LYS HE2 H 2.932 0.000 2 134 14 14 LYS HE3 H 2.945 0.000 2 135 14 14 LYS CA C 56.070 0.000 1 136 14 14 LYS CB C 32.933 0.000 1 137 14 14 LYS CG C 25.315 0.000 1 138 14 14 LYS CD C 28.368 0.000 1 139 14 14 LYS CE C 41.413 0.000 1 140 14 14 LYS N N 120.848 0.000 1 141 15 15 GLU H H 8.967 0.000 1 142 15 15 GLU HA H 4.018 0.000 1 143 15 15 GLU HB2 H 2.008 0.000 2 144 15 15 GLU HB3 H 2.034 0.000 2 145 15 15 GLU HG2 H 2.348 0.000 2 146 15 15 GLU HG3 H 2.362 0.000 2 147 15 15 GLU CA C 58.437 0.000 1 148 15 15 GLU CB C 32.981 0.000 1 149 15 15 GLU CG C 33.768 0.000 1 150 15 15 GLU N N 119.702 0.000 1 151 16 16 ASN H H 8.231 0.000 1 152 16 16 ASN HA H 4.717 0.000 1 153 16 16 ASN HB2 H 2.771 0.000 2 154 16 16 ASN HB3 H 3.101 0.000 2 155 16 16 ASN HD21 H 6.840 0.000 1 156 16 16 ASN HD22 H 7.590 0.000 1 157 16 16 ASN CA C 53.020 0.000 1 158 16 16 ASN CB C 36.936 0.000 1 159 16 16 ASN N N 114.121 0.000 1 160 16 16 ASN ND2 N 112.344 0.000 1 161 17 17 GLU H H 7.654 0.000 1 162 17 17 GLU HA H 4.829 0.000 1 163 17 17 GLU HB2 H 2.165 0.000 2 164 17 17 GLU HB3 H 2.220 0.000 2 165 17 17 GLU HG2 H 1.604 0.000 2 166 17 17 GLU HG3 H 1.864 0.000 2 167 17 17 GLU CA C 57.866 0.000 1 168 17 17 GLU CB C 33.449 0.000 1 169 17 17 GLU CG C 35.744 0.000 1 170 17 17 GLU N N 118.397 0.000 1 171 18 18 LYS H H 9.126 0.000 1 172 18 18 LYS HA H 4.926 0.000 1 173 18 18 LYS HB2 H 1.744 0.000 2 174 18 18 LYS HB3 H 1.773 0.000 2 175 18 18 LYS HG2 H 1.375 0.000 2 176 18 18 LYS HG3 H 1.360 0.000 2 177 18 18 LYS HD2 H 1.608 0.000 2 178 18 18 LYS HD3 H 1.652 0.000 2 179 18 18 LYS HE2 H 2.884 0.000 2 180 18 18 LYS HE3 H 2.903 0.000 2 181 18 18 LYS CA C 52.428 0.000 1 182 18 18 LYS CB C 32.372 0.000 1 183 18 18 LYS CG C 24.500 0.000 1 184 18 18 LYS CD C 28.849 0.000 1 185 18 18 LYS CE C 41.780 0.000 1 186 18 18 LYS N N 119.329 0.000 1 187 19 19 PRO HA H 5.192 0.000 1 188 19 19 PRO HB2 H 1.996 0.000 2 189 19 19 PRO HB3 H 2.017 0.000 2 190 19 19 PRO HG2 H 2.286 0.000 2 191 19 19 PRO HG3 H 2.084 0.000 2 192 19 19 PRO HD2 H 3.778 0.000 2 193 19 19 PRO HD3 H 3.751 0.000 2 194 19 19 PRO CA C 61.218 0.000 1 195 19 19 PRO CB C 31.153 0.000 1 196 19 19 PRO CG C 26.924 0.000 1 197 19 19 PRO CD C 50.145 0.000 1 198 20 20 ILE H H 8.816 0.000 1 199 20 20 ILE HA H 4.510 0.000 1 200 20 20 ILE HB H 1.963 0.000 1 201 20 20 ILE HG12 H 0.850 0.000 2 202 20 20 ILE HG13 H 0.976 0.000 2 203 20 20 ILE HG2 H 0.717 0.000 1 204 20 20 ILE HD1 H 0.645 0.000 1 205 20 20 ILE CA C 59.863 0.000 1 206 20 20 ILE CB C 38.723 0.000 1 207 20 20 ILE CG1 C 26.176 0.000 1 208 20 20 ILE CG2 C 17.512 0.000 1 209 20 20 ILE CD1 C 14.000 0.000 1 210 20 20 ILE N N 119.636 0.000 1 211 21 21 GLY H H 7.427 0.000 1 212 21 21 GLY HA2 H 3.747 0.000 2 213 21 21 GLY HA3 H 4.323 0.000 2 214 21 21 GLY CA C 44.000 0.000 1 215 21 21 GLY N N 108.642 0.000 1 216 22 22 TYR H H 9.098 0.000 1 217 22 22 TYR HA H 5.056 0.000 1 218 22 22 TYR HB2 H 2.720 0.000 2 219 22 22 TYR HB3 H 3.161 0.000 2 220 22 22 TYR HD1 H 7.060 0.000 1 221 22 22 TYR HD2 H 7.060 0.000 1 222 22 22 TYR HE1 H 6.800 0.000 1 223 22 22 TYR HE2 H 6.800 0.000 1 224 22 22 TYR CA C 57.629 0.000 1 225 22 22 TYR CB C 40.863 0.000 1 226 22 22 TYR N N 120.161 0.000 1 227 23 23 CYS H H 9.010 0.000 1 228 23 23 CYS HA H 4.826 0.000 1 229 23 23 CYS HB2 H 3.271 0.000 2 230 23 23 CYS HB3 H 3.569 0.000 2 231 23 23 CYS CA C 55.092 0.000 1 232 23 23 CYS CB C 45.028 0.000 1 233 23 23 CYS N N 118.528 0.000 1 234 24 24 ARG H H 8.386 0.000 1 235 24 24 ARG HA H 4.709 0.000 1 236 24 24 ARG HB2 H 1.700 0.000 2 237 24 24 ARG HB3 H 1.719 0.000 2 238 24 24 ARG HD2 H 2.748 0.000 2 239 24 24 ARG HD3 H 3.022 0.000 2 240 24 24 ARG CA C 54.201 0.000 1 241 24 24 ARG CB C 31.274 0.000 1 242 24 24 ARG CG C 27.000 0.000 1 243 24 24 ARG CD C 41.451 0.000 1 244 24 24 ARG N N 120.544 0.000 1 245 25 25 ASN H H 8.834 0.000 1 246 25 25 ASN HA H 4.555 0.000 1 247 25 25 ASN HB2 H 2.879 0.000 2 248 25 25 ASN HB3 H 3.173 0.000 2 249 25 25 ASN HD21 H 7.534 0.000 1 250 25 25 ASN HD22 H 6.369 0.000 1 251 25 25 ASN CA C 52.367 0.000 1 252 25 25 ASN CB C 37.049 0.000 1 253 25 25 ASN N N 121.964 0.000 1 254 25 25 ASN ND2 N 108.982 0.000 1 255 26 26 GLY H H 8.209 0.000 1 256 26 26 GLY HA2 H 3.687 0.000 2 257 26 26 GLY HA3 H 4.253 0.000 2 258 26 26 GLY CA C 45.073 0.000 1 259 26 26 GLY N N 107.079 0.000 1 260 27 27 LYS H H 7.297 0.000 1 261 27 27 LYS HA H 4.356 0.000 1 262 27 27 LYS HB2 H 1.685 0.000 2 263 27 27 LYS HB3 H 1.731 0.000 2 264 27 27 LYS HG2 H 1.493 0.000 2 265 27 27 LYS HG3 H 1.358 0.000 2 266 27 27 LYS HD2 H 1.082 0.000 2 267 27 27 LYS HD3 H 1.407 0.000 2 268 27 27 LYS HE2 H 2.918 0.000 2 269 27 27 LYS HE3 H 2.909 0.000 2 270 27 27 LYS CA C 56.308 0.000 1 271 27 27 LYS CB C 33.983 0.000 1 272 27 27 LYS CG C 24.796 0.000 1 273 27 27 LYS CD C 26.965 0.000 1 274 27 27 LYS CE C 42.161 0.000 1 275 27 27 LYS N N 118.858 0.000 1 276 28 28 LYS H H 8.524 0.000 1 277 28 28 LYS HA H 4.253 0.000 1 278 28 28 LYS HB2 H 1.720 0.000 2 279 28 28 LYS HB3 H 1.739 0.000 2 280 28 28 LYS HG2 H 1.246 0.000 1 281 28 28 LYS HG3 H 1.246 0.000 1 282 28 28 LYS HD2 H 1.434 0.000 1 283 28 28 LYS HD3 H 1.434 0.000 1 284 28 28 LYS HE2 H 3.083 0.000 1 285 28 28 LYS HE3 H 3.083 0.000 1 286 28 28 LYS CA C 56.000 0.000 1 287 28 28 LYS CB C 32.377 0.000 1 288 28 28 LYS CG C 25.383 0.000 1 289 28 28 LYS CD C 28.676 0.000 1 290 28 28 LYS CE C 41.978 0.000 1 291 28 28 LYS N N 120.051 0.000 1 292 29 29 CYS H H 8.283 0.000 1 293 29 29 CYS HA H 4.659 0.000 1 294 29 29 CYS HB2 H 2.367 0.000 2 295 29 29 CYS HB3 H 2.435 0.000 2 296 29 29 CYS CA C 54.105 0.000 1 297 29 29 CYS CB C 38.232 0.000 1 298 29 29 CYS N N 119.640 0.000 1 299 30 30 CYS H H 8.730 0.000 1 300 30 30 CYS HA H 5.028 0.000 1 301 30 30 CYS HB2 H 2.833 0.000 2 302 30 30 CYS HB3 H 2.929 0.000 2 303 30 30 CYS CA C 54.158 0.000 1 304 30 30 CYS CB C 37.003 0.000 1 305 30 30 CYS N N 128.442 0.000 1 306 31 31 VAL H H 9.090 0.000 1 307 31 31 VAL HA H 4.636 0.000 1 308 31 31 VAL HB H 2.171 0.000 1 309 31 31 VAL HG1 H 0.935 0.000 2 310 31 31 VAL HG2 H 0.906 0.000 2 311 31 31 VAL CA C 60.165 0.000 1 312 31 31 VAL CB C 34.996 0.000 1 313 31 31 VAL CG1 C 20.221 0.000 2 314 31 31 VAL CG2 C 21.277 0.000 2 315 31 31 VAL N N 121.217 0.000 1 316 32 32 ASN H H 8.204 0.000 1 317 32 32 ASN HA H 4.672 0.000 1 318 32 32 ASN HB2 H 2.715 0.000 2 319 32 32 ASN HB3 H 2.785 0.000 2 320 32 32 ASN HD21 H 6.810 0.000 1 321 32 32 ASN HD22 H 7.412 0.000 1 322 32 32 ASN CA C 52.651 0.000 1 323 32 32 ASN CB C 39.548 0.000 1 324 32 32 ASN N N 125.843 0.000 1 325 32 32 ASN ND2 N 111.358 0.000 1 stop_ save_