data_26063 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 20 lowest energy ensemble of dermcidin (DCD1L) NMR structure ; _BMRB_accession_number 26063 _BMRB_flat_file_name bmr26063.str _Entry_type original _Submission_date 2016-06-29 _Accession_date 2016-06-29 _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 Tan 'Kang Wei' . . 2 Mok Yu-Keung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 247 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-06 update BMRB 'update entry citation' 2017-07-05 original author 'original release' stop_ _Original_release_date 2016-08-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the bacterial membrane insertion of dermcidin peptide, DCD-1L. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29066724 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nguyen 'Van Sang' S. . 2 Tan 'Kang Wei' W. . 3 Ramesh Karthik . . 4 Chew 'Fook Tim' T. . 5 Mok 'Yu Keung' K. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13923 _Page_last 13923 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dermcidin peptide DCD-1L' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4826.549 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; SSLLEKGLDGAKKAVGGLGK LGKDAVEDLESVGKGAVHDV KDVLDSVL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 LEU 4 LEU 5 GLU 6 LYS 7 GLY 8 LEU 9 ASP 10 GLY 11 ALA 12 LYS 13 LYS 14 ALA 15 VAL 16 GLY 17 GLY 18 LEU 19 GLY 20 LYS 21 LEU 22 GLY 23 LYS 24 ASP 25 ALA 26 VAL 27 GLU 28 ASP 29 LEU 30 GLU 31 SER 32 VAL 33 GLY 34 LYS 35 GLY 36 ALA 37 VAL 38 HIS 39 ASP 40 VAL 41 LYS 42 ASP 43 VAL 44 LEU 45 ASP 46 SER 47 VAL 48 LEU 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 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 'recombinant technology' . Escherichia coli . N.A. 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 _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _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' 0 . M pH 7 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 0 internal direct . . . 1 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 '2D 1H-15N HSQC' 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 entity _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 SER HA H 4.633 0.000 . 2 1 1 SER HB2 H 4.210 0.000 . 3 1 1 SER HB3 H 3.943 0.000 . 4 2 2 SER HA H 4.634 0.001 . 5 2 2 SER HB2 H 4.203 0.003 . 6 2 2 SER HB3 H 3.980 0.000 . 7 3 3 LEU H H 8.420 0.009 . 8 3 3 LEU HA H 4.069 0.006 . 9 3 3 LEU HB2 H 1.818 0.005 . 10 3 3 LEU HB3 H 1.709 0.000 . 11 3 3 LEU HG H 1.490 0.069 . 12 3 3 LEU HD1 H 0.950 0.000 . 13 3 3 LEU HD2 H 0.950 0.000 . 14 3 3 LEU N N 122.925 0.007 . 15 4 4 LEU H H 7.787 0.007 . 16 4 4 LEU HA H 4.044 0.006 . 17 4 4 LEU HB2 H 1.673 0.011 . 18 4 4 LEU HB3 H 1.461 0.000 . 19 4 4 LEU HD1 H 0.937 0.006 . 20 4 4 LEU HD2 H 0.937 0.006 . 21 4 4 LEU N N 117.208 0.006 . 22 5 5 GLU H H 7.742 0.004 . 23 5 5 GLU HA H 3.936 0.008 . 24 5 5 GLU HB2 H 2.129 0.011 . 25 5 5 GLU HB3 H 2.129 0.011 . 26 5 5 GLU HG2 H 2.352 0.006 . 27 5 5 GLU HG3 H 2.268 0.016 . 28 5 5 GLU N N 117.966 0.004 . 29 6 6 LYS H H 7.995 0.007 . 30 6 6 LYS HA H 4.187 0.005 . 31 6 6 LYS HB2 H 1.955 0.014 . 32 6 6 LYS HB3 H 1.864 0.001 . 33 6 6 LYS HG2 H 1.492 0.013 . 34 6 6 LYS HG3 H 1.335 0.000 . 35 6 6 LYS HD2 H 1.726 0.007 . 36 6 6 LYS HD3 H 1.629 0.009 . 37 6 6 LYS HE2 H 2.949 0.007 . 38 6 6 LYS HE3 H 2.949 0.007 . 39 6 6 LYS N N 118.682 0.018 . 40 7 7 GLY H H 8.487 0.002 . 41 7 7 GLY HA2 H 3.696 0.003 . 42 7 7 GLY HA3 H 3.827 0.010 . 43 7 7 GLY N N 107.625 0.010 . 44 8 8 LEU H H 8.463 0.001 . 45 8 8 LEU HA H 4.111 0.001 . 46 8 8 LEU HB2 H 1.735 0.003 . 47 8 8 LEU HB3 H 1.383 0.000 . 48 8 8 LEU HD1 H 0.926 0.003 . 49 8 8 LEU HD2 H 0.926 0.003 . 50 8 8 LEU N N 121.898 0.012 . 51 9 9 ASP H H 8.171 0.017 . 52 9 9 ASP HA H 4.383 0.003 . 53 9 9 ASP HB2 H 2.799 0.001 . 54 9 9 ASP HB3 H 2.648 0.002 . 55 9 9 ASP N N 118.510 0.007 . 56 10 10 GLY H H 8.305 0.006 . 57 10 10 GLY HA2 H 3.722 0.006 . 58 10 10 GLY HA3 H 3.874 0.003 . 59 10 10 GLY N N 102.624 21.638 . 60 11 11 ALA H H 8.549 0.001 . 61 11 11 ALA HA H 4.041 0.005 . 62 11 11 ALA HB H 1.488 0.000 . 63 11 11 ALA N N 124.723 0.008 . 64 12 12 LYS H H 8.250 0.002 . 65 12 12 LYS HA H 3.899 0.015 . 66 12 12 LYS HB2 H 1.924 0.024 . 67 12 12 LYS HB3 H 1.724 0.003 . 68 12 12 LYS HG2 H 1.069 0.000 . 69 12 12 LYS HG3 H 0.929 0.000 . 70 12 12 LYS HD2 H 1.605 0.000 . 71 12 12 LYS HD3 H 1.429 0.000 . 72 12 12 LYS N N 115.887 0.014 . 73 13 13 LYS H H 8.119 0.001 . 74 13 13 LYS HA H 4.068 0.004 . 75 13 13 LYS HB2 H 1.945 0.008 . 76 13 13 LYS HB3 H 1.715 0.001 . 77 13 13 LYS HG2 H 1.077 0.007 . 78 13 13 LYS HG3 H 0.957 0.003 . 79 13 13 LYS HD2 H 1.604 0.004 . 80 13 13 LYS HD3 H 1.492 0.006 . 81 13 13 LYS HE2 H 2.980 0.000 . 82 13 13 LYS HE3 H 2.980 0.000 . 83 13 13 LYS N N 109.028 0.011 . 84 14 14 ALA H H 8.073 0.000 . 85 14 14 ALA HA H 4.169 0.001 . 86 14 14 ALA HB H 1.500 0.000 . 87 15 15 VAL H H 8.060 0.001 . 88 15 15 VAL HA H 3.809 0.002 . 89 15 15 VAL HB H 2.211 0.003 . 90 15 15 VAL HG1 H 1.072 0.000 . 91 15 15 VAL HG2 H 0.990 0.003 . 92 15 15 VAL N N 115.038 0.011 . 93 16 16 GLY H H 8.060 0.001 . 94 16 16 GLY HA2 H 3.940 0.011 . 95 16 16 GLY HA3 H 3.940 0.011 . 96 16 16 GLY N N 108.304 0.013 . 97 17 17 GLY H H 8.120 0.003 . 98 17 17 GLY HA2 H 3.838 0.003 . 99 17 17 GLY HA3 H 4.057 0.002 . 100 17 17 GLY N N 109.028 0.008 . 101 18 18 LEU H H 7.948 0.071 . 102 18 18 LEU HA H 4.196 0.001 . 103 18 18 LEU HB2 H 1.874 0.004 . 104 18 18 LEU HB3 H 1.597 0.003 . 105 18 18 LEU HG H 1.319 0.000 . 106 18 18 LEU HD1 H 0.914 0.006 . 107 18 18 LEU HD2 H 0.914 0.006 . 108 18 18 LEU N N 121.041 0.464 . 109 19 19 GLY H H 8.214 0.025 . 110 19 19 GLY HA2 H 3.909 0.012 . 111 19 19 GLY HA3 H 3.909 0.012 . 112 19 19 GLY N N 106.468 0.006 . 113 20 20 LYS H H 7.768 0.002 . 114 20 20 LYS HA H 4.201 0.000 . 115 20 20 LYS HB2 H 1.877 0.000 . 116 20 20 LYS HB3 H 1.716 0.001 . 117 20 20 LYS HG2 H 1.307 0.000 . 118 20 20 LYS HG3 H 1.307 0.000 . 119 20 20 LYS HD2 H 1.472 0.005 . 120 20 20 LYS HD3 H 1.472 0.005 . 121 20 20 LYS HE2 H 3.003 0.000 . 122 20 20 LYS HE3 H 3.003 0.000 . 123 20 20 LYS N N 119.473 0.013 . 124 21 21 LEU H H 7.728 0.003 . 125 21 21 LEU HA H 4.263 0.002 . 126 21 21 LEU HB2 H 1.847 0.012 . 127 21 21 LEU HB3 H 1.751 0.000 . 128 21 21 LEU HG H 1.583 0.001 . 129 21 21 LEU HD1 H 0.909 0.001 . 130 21 21 LEU HD2 H 0.909 0.001 . 131 21 21 LEU N N 119.711 0.010 . 132 22 22 GLY H H 8.084 0.009 . 133 22 22 GLY HA2 H 3.896 0.022 . 134 22 22 GLY HA3 H 3.896 0.022 . 135 22 22 GLY N N 107.029 0.005 . 136 23 23 LYS H H 8.175 0.002 . 137 23 23 LYS HA H 4.068 0.006 . 138 23 23 LYS HB2 H 1.844 0.011 . 139 23 23 LYS HB3 H 1.692 0.002 . 140 23 23 LYS HG2 H 1.470 0.003 . 141 23 23 LYS HG3 H 1.470 0.003 . 142 23 23 LYS HD2 H 0.919 0.001 . 143 23 23 LYS HD3 H 0.919 0.001 . 144 23 23 LYS HE2 H 3.005 0.000 . 145 23 23 LYS HE3 H 3.005 0.000 . 146 23 23 LYS N N 120.007 0.012 . 147 24 24 ASP H H 8.320 0.002 . 148 24 24 ASP HA H 4.450 0.001 . 149 24 24 ASP HB2 H 2.695 0.009 . 150 24 24 ASP HB3 H 2.695 0.009 . 151 24 24 ASP N N 118.523 0.006 . 152 25 25 ALA H H 7.864 0.001 . 153 25 25 ALA HA H 4.261 0.009 . 154 25 25 ALA HB H 1.476 0.001 . 155 25 25 ALA N N 121.989 0.013 . 156 26 26 VAL H H 8.033 0.000 . 157 26 26 VAL HA H 3.858 0.004 . 158 26 26 VAL HB H 2.202 0.002 . 159 26 26 VAL HG1 H 1.015 0.010 . 160 26 26 VAL HG2 H 0.940 0.008 . 161 26 26 VAL N N 118.891 0.000 . 162 27 27 GLU H H 8.035 0.000 . 163 27 27 GLU HA H 4.108 0.001 . 164 27 27 GLU HB2 H 2.033 0.040 . 165 27 27 GLU HB3 H 2.033 0.040 . 166 27 27 GLU HG2 H 2.367 0.001 . 167 27 27 GLU HG3 H 2.220 0.015 . 168 27 27 GLU N N 120.956 0.000 . 169 28 28 ASP H H 8.033 0.001 . 170 28 28 ASP HA H 4.621 0.005 . 171 28 28 ASP HB2 H 2.750 0.015 . 172 28 28 ASP HB3 H 2.750 0.015 . 173 28 28 ASP N N 118.909 0.009 . 174 29 29 LEU H H 8.102 0.103 . 175 29 29 LEU HA H 4.163 0.007 . 176 29 29 LEU HB2 H 1.823 0.009 . 177 29 29 LEU HB3 H 1.591 0.011 . 178 29 29 LEU HG H 1.500 0.000 . 179 29 29 LEU HD1 H 1.045 0.007 . 180 29 29 LEU HD2 H 0.919 0.014 . 181 29 29 LEU N N 121.107 2.005 . 182 30 30 GLU H H 8.378 0.098 . 183 30 30 GLU HA H 4.037 0.014 . 184 30 30 GLU HG2 H 2.442 0.002 . 185 30 30 GLU HG3 H 2.238 0.002 . 186 30 30 GLU N N 118.671 1.289 . 187 31 31 SER H H 7.948 0.001 . 188 31 31 SER HA H 4.311 0.006 . 189 31 31 SER HB2 H 3.978 0.000 . 190 31 31 SER HB3 H 3.978 0.000 . 191 31 31 SER N N 107.108 25.603 . 192 32 32 VAL H H 7.824 0.002 . 193 32 32 VAL HA H 3.993 0.006 . 194 32 32 VAL HB H 2.174 0.016 . 195 32 32 VAL HG1 H 0.966 0.004 . 196 32 32 VAL HG2 H 1.014 0.030 . 197 32 32 VAL N N 121.484 0.009 . 198 33 33 GLY H H 8.404 0.002 . 199 33 33 GLY HA2 H 3.858 0.002 . 200 33 33 GLY HA3 H 3.858 0.002 . 201 33 33 GLY N N 109.430 0.010 . 202 34 34 LYS H H 8.242 0.001 . 203 34 34 LYS HA H 4.094 0.004 . 204 34 34 LYS HB2 H 1.859 0.017 . 205 34 34 LYS HB3 H 1.704 0.003 . 206 34 34 LYS HG2 H 1.447 0.019 . 207 34 34 LYS HG3 H 1.447 0.019 . 208 34 34 LYS HD2 H 1.559 0.003 . 209 34 34 LYS HD3 H 1.559 0.003 . 210 34 34 LYS HE2 H 2.981 0.000 . 211 34 34 LYS HE3 H 2.981 0.000 . 212 34 34 LYS N N 119.460 0.007 . 213 35 35 GLY H H 8.214 0.001 . 214 35 35 GLY HA2 H 3.900 0.008 . 215 35 35 GLY HA3 H 3.996 0.012 . 216 35 35 GLY N N 108.164 0.013 . 217 36 36 ALA H H 8.012 0.036 . 218 36 36 ALA HA H 4.300 0.008 . 219 36 36 ALA HB H 1.472 0.003 . 220 36 36 ALA N N 123.375 0.990 . 221 37 37 VAL H H 7.916 0.002 . 222 37 37 VAL HA H 3.686 0.002 . 223 37 37 VAL HB H 2.159 0.021 . 224 37 37 VAL HG1 H 1.003 0.001 . 225 37 37 VAL HG2 H 0.894 0.009 . 226 37 37 VAL N N 115.987 0.012 . 227 38 38 HIS H H 7.922 0.005 . 228 38 38 HIS HA H 4.348 0.009 . 229 38 38 HIS HB2 H 3.322 0.007 . 230 38 38 HIS HB3 H 3.322 0.007 . 231 38 38 HIS N N 117.794 0.009 . 232 39 39 ASP H H 8.203 0.087 . 233 39 39 ASP HA H 4.519 0.005 . 234 39 39 ASP HB2 H 2.854 0.004 . 235 39 39 ASP HB3 H 2.760 0.004 . 236 39 39 ASP N N 119.541 0.442 . 237 40 40 VAL H H 8.137 0.006 . 238 40 40 VAL HA H 3.693 0.006 . 239 40 40 VAL HB H 2.187 0.011 . 240 40 40 VAL HG1 H 1.045 0.003 . 241 40 40 VAL HG2 H 0.928 0.000 . 242 40 40 VAL N N 120.094 0.009 . 243 41 41 LYS H H 7.962 0.971 . 244 41 41 LYS HA H 3.866 0.008 . 245 41 41 LYS HB2 H 1.957 0.003 . 246 41 41 LYS HB3 H 1.820 0.006 . 247 41 41 LYS HG2 H 1.062 0.014 . 248 41 41 LYS HG3 H 0.927 0.005 . 249 41 41 LYS HD2 H 1.553 0.002 . 250 41 41 LYS HD3 H 1.465 0.009 . 251 41 41 LYS N N 120.319 0.058 . 252 42 42 ASP H H 7.842 0.006 . 253 42 42 ASP HA H 4.423 0.011 . 254 42 42 ASP HB2 H 2.784 0.010 . 255 42 42 ASP HB3 H 2.685 0.004 . 256 42 42 ASP N N 117.946 0.010 . 257 43 43 VAL H H 7.673 0.003 . 258 43 43 VAL HA H 3.835 0.009 . 259 43 43 VAL HB H 2.266 0.004 . 260 43 43 VAL HG1 H 1.077 0.004 . 261 43 43 VAL HG2 H 0.950 0.003 . 262 43 43 VAL N N 120.070 0.006 . 263 44 44 LEU H H 8.195 0.004 . 264 44 44 LEU HA H 4.053 0.003 . 265 44 44 LEU HB2 H 1.832 0.004 . 266 44 44 LEU HB3 H 1.616 0.006 . 267 44 44 LEU HD1 H 0.856 0.003 . 268 44 44 LEU HD2 H 0.856 0.003 . 269 44 44 LEU N N 114.351 26.539 . 270 45 45 ASP H H 8.269 0.003 . 271 45 45 ASP HA H 4.457 0.004 . 272 45 45 ASP HB2 H 2.802 0.003 . 273 45 45 ASP HB3 H 2.695 0.002 . 274 45 45 ASP N N 117.467 0.013 . 275 46 46 SER H H 7.784 0.002 . 276 46 46 SER HB2 H 4.458 0.001 . 277 46 46 SER HB3 H 4.030 0.000 . 278 46 46 SER N N 113.300 0.007 . 279 47 47 VAL H H 7.708 0.004 . 280 47 47 VAL HA H 4.303 0.002 . 281 47 47 VAL HB H 2.212 0.000 . 282 47 47 VAL HG1 H 0.984 0.000 . 283 47 47 VAL HG2 H 0.984 0.000 . 284 47 47 VAL N N 117.960 0.006 . 285 48 48 LEU H H 7.584 0.057 . 286 48 48 LEU HA H 4.221 0.000 . 287 48 48 LEU HB2 H 1.707 0.000 . 288 48 48 LEU HB3 H 1.581 0.000 . 289 48 48 LEU HG H 1.436 0.000 . 290 48 48 LEU HD1 H 0.891 0.000 . 291 48 48 LEU HD2 H 0.976 0.005 . 292 48 48 LEU N N 106.843 0.011 . stop_ save_