data_16817 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of dermcidin-1L, a human antibiotic peptide ; _BMRB_accession_number 16817 _BMRB_flat_file_name bmr16817.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Jung 'Hyun Ho' . . 2 Yang Sung-Tae . . 3 Kim 'Jae Il' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 233 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 original author . stop_ _Original_release_date 2010-06-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Analysis of the solution structure of the human antibiotic peptide dermcidin and its interaction with phospholipid vesicles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20510021 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung 'Hyun Ho' . . 2 Yang Sung-Tae . . 3 Sim Ji-Yeong . . 4 Lee Seungkyu . . 5 Lee 'Ju Yeon' . . 6 Kim 'Ha Hyung' . . 7 Shin 'Song Yub' . . 8 Kim 'Jae Il' . . stop_ _Journal_abbreviation 'BMB Rep.' _Journal_name_full 'BMB reports' _Journal_volume 43 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 362 _Page_last 368 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dermcidin-1L _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dermcidin-1L $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 dermcidin-1L _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 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KSG "Solution Structure Of Dermcidin-1l, A Human Antibiotic Peptide" 100.00 48 100.00 100.00 5.61e-20 PDB 2YMK "Crystal Structure Of The Hexameric Anti-microbial Peptide Channel Dermcidin" 100.00 48 100.00 100.00 5.61e-20 GB AAH62682 "Dermcidin [Homo sapiens]" 100.00 110 100.00 100.00 1.11e-20 GB AAH69108 "Dermcidin [Homo sapiens]" 100.00 110 100.00 100.00 1.11e-20 GB AAK94785 "survival/evasion peptide [Homo sapiens]" 100.00 110 100.00 100.00 1.11e-20 GB AAL18349 "dermcidin precursor [Homo sapiens]" 100.00 110 100.00 100.00 1.11e-20 GB AAL25801 "preproteolysin [Homo sapiens]" 100.00 110 100.00 100.00 1.11e-20 REF NP_001287783 "dermcidin isoform 2 preproprotein [Homo sapiens]" 72.92 121 100.00 100.00 9.38e-12 REF NP_444513 "dermcidin isoform 1 preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 1.11e-20 REF XP_001170688 "PREDICTED: dermcidin [Pan troglodytes]" 100.00 110 100.00 100.00 1.11e-20 REF XP_003807608 "PREDICTED: dermcidin isoform X1 [Pan paniscus]" 100.00 110 100.00 100.00 1.11e-20 REF XP_004053332 "PREDICTED: dermcidin [Gorilla gorilla gorilla]" 100.00 110 100.00 100.00 9.67e-21 SP P81605 "RecName: Full=Dermcidin; AltName: Full=Preproteolysin; Contains: RecName: Full=Survival-promoting peptide; Contains: RecName: F" 100.00 110 100.00 100.00 1.11e-20 stop_ 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 . pET31.b 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 TFE 50 % '[U-99% 2H]' D2O 10 % '[U-99% 2H]' H2O 40 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 600 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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 pH 4.2 . 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 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-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 dermcidin-1L _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 SER H H 8.707 0.001 1 2 2 2 SER HA H 4.692 0.000 1 3 2 2 SER HB2 H 4.163 0.000 2 4 2 2 SER HB3 H 4.017 0.000 2 5 2 2 SER N N 116.412 0.037 1 6 3 3 LEU H H 8.471 0.000 1 7 3 3 LEU HA H 4.195 0.000 1 8 3 3 LEU HB2 H 1.726 0.000 2 9 3 3 LEU HB3 H 1.726 0.000 2 10 3 3 LEU HD1 H 0.970 0.000 2 11 3 3 LEU HD2 H 0.970 0.000 2 12 3 3 LEU N N 123.111 0.021 1 13 4 4 LEU H H 7.739 0.000 1 14 4 4 LEU HA H 4.225 0.000 1 15 4 4 LEU HB2 H 1.665 0.000 2 16 4 4 LEU HB3 H 1.665 0.000 2 17 4 4 LEU N N 118.043 0.003 1 18 5 5 GLU H H 7.746 0.001 1 19 5 5 GLU HA H 4.079 0.000 1 20 5 5 GLU HB2 H 2.188 0.000 2 21 5 5 GLU HB3 H 2.188 0.000 2 22 5 5 GLU HG2 H 2.442 0.000 2 23 5 5 GLU HG3 H 2.442 0.000 2 24 5 5 GLU N N 117.509 0.048 1 25 6 6 LYS H H 7.980 0.000 1 26 6 6 LYS HA H 4.237 0.000 1 27 6 6 LYS HB2 H 1.977 0.000 2 28 6 6 LYS HB3 H 1.977 0.000 2 29 6 6 LYS HG2 H 1.624 0.000 2 30 6 6 LYS HG3 H 1.624 0.000 2 31 6 6 LYS N N 118.620 0.014 1 32 7 7 GLY H H 8.321 0.000 1 33 7 7 GLY HA2 H 3.960 0.000 2 34 7 7 GLY HA3 H 3.960 0.000 2 35 7 7 GLY N N 107.684 0.000 1 36 8 8 LEU H H 8.243 0.001 1 37 8 8 LEU HA H 4.298 0.000 1 38 8 8 LEU HB2 H 1.814 0.000 2 39 8 8 LEU HB3 H 1.814 0.000 2 40 8 8 LEU HD1 H 0.934 0.000 2 41 8 8 LEU HD2 H 0.934 0.000 2 42 8 8 LEU HG H 1.653 0.000 1 43 8 8 LEU N N 121.966 0.023 1 44 9 9 ASP H H 8.311 0.001 1 45 9 9 ASP HA H 4.518 0.000 1 46 9 9 ASP HB2 H 2.923 0.000 2 47 9 9 ASP HB3 H 2.793 0.000 2 48 9 9 ASP N N 118.457 0.000 1 49 10 10 GLY H H 8.175 0.000 1 50 10 10 GLY HA2 H 3.936 0.000 2 51 10 10 GLY HA3 H 3.936 0.000 2 52 10 10 GLY N N 106.412 0.000 1 53 11 11 ALA H H 8.046 0.000 1 54 11 11 ALA HA H 4.259 0.000 1 55 11 11 ALA HB H 1.537 0.000 . 56 11 11 ALA N N 124.208 0.000 1 57 12 12 LYS H H 8.122 0.001 1 58 12 12 LYS HA H 4.063 0.000 1 59 12 12 LYS HB2 H 1.969 0.000 2 60 12 12 LYS HB3 H 1.969 0.000 2 61 12 12 LYS HD2 H 1.689 0.000 2 62 12 12 LYS HD3 H 1.689 0.000 2 63 12 12 LYS HG2 H 1.527 0.000 2 64 12 12 LYS HG3 H 1.527 0.000 2 65 12 12 LYS N N 116.656 0.037 1 66 13 13 LYS H H 7.865 0.000 1 67 13 13 LYS HA H 4.177 0.000 1 68 13 13 LYS HB2 H 1.953 0.000 2 69 13 13 LYS HB3 H 1.953 0.000 2 70 13 13 LYS HD2 H 1.625 0.000 2 71 13 13 LYS HD3 H 1.625 0.000 2 72 13 13 LYS HG2 H 1.520 0.000 2 73 13 13 LYS HG3 H 1.520 0.000 2 74 13 13 LYS N N 118.382 0.035 1 75 14 14 ALA H H 7.990 0.000 1 76 14 14 ALA HA H 4.277 0.000 1 77 14 14 ALA HB H 1.537 0.000 . 78 14 14 ALA N N 122.339 0.012 1 79 15 15 VAL H H 8.114 0.000 1 80 15 15 VAL HA H 4.002 0.000 1 81 15 15 VAL HB H 2.222 0.000 1 82 15 15 VAL HG1 H 1.064 0.000 2 83 15 15 VAL HG2 H 1.064 0.000 2 84 15 15 VAL N N 116.132 0.009 1 85 16 16 GLY H H 8.159 0.000 1 86 16 16 GLY HA2 H 3.985 0.000 2 87 16 16 GLY HA3 H 3.985 0.000 2 88 16 16 GLY N N 108.184 0.000 1 89 17 17 GLY H H 8.091 0.000 1 90 17 17 GLY HA2 H 3.975 0.000 2 91 17 17 GLY HA3 H 3.975 0.000 2 92 17 17 GLY N N 107.783 0.000 1 93 18 18 LEU H H 8.021 0.000 1 94 18 18 LEU HA H 4.295 0.000 1 95 18 18 LEU HB2 H 1.822 0.000 2 96 18 18 LEU HB3 H 1.822 0.000 2 97 18 18 LEU HD1 H 0.953 0.000 2 98 18 18 LEU HD2 H 0.953 0.000 2 99 18 18 LEU HG H 1.660 0.000 1 100 18 18 LEU N N 120.851 0.032 1 101 19 19 GLY H H 8.255 0.000 1 102 19 19 GLY HA2 H 3.951 0.000 2 103 19 19 GLY HA3 H 3.951 0.000 2 104 19 19 GLY N N 106.349 0.000 1 105 20 20 LYS H H 7.891 0.000 1 106 20 20 LYS HA H 4.299 0.000 1 107 20 20 LYS HB2 H 1.913 0.000 2 108 20 20 LYS HB3 H 1.913 0.000 2 109 20 20 LYS HG2 H 1.518 0.000 2 110 20 20 LYS HG3 H 1.518 0.000 2 111 20 20 LYS N N 119.740 0.000 1 112 21 21 LEU H H 7.891 0.001 1 113 21 21 LEU HA H 4.320 0.000 1 114 21 21 LEU HB2 H 1.819 0.000 2 115 21 21 LEU HB3 H 1.819 0.000 2 116 21 21 LEU HD1 H 0.946 0.000 2 117 21 21 LEU HD2 H 0.946 0.000 2 118 21 21 LEU HG H 1.677 0.000 1 119 21 21 LEU N N 119.714 0.050 1 120 22 22 GLY H H 8.079 0.000 1 121 22 22 GLY HA2 H 3.983 0.000 2 122 22 22 GLY HA3 H 3.983 0.000 2 123 22 22 GLY N N 106.618 0.000 1 124 23 23 LYS H H 8.036 0.001 1 125 23 23 LYS HA H 4.155 0.000 1 126 23 23 LYS HB2 H 1.919 0.000 2 127 23 23 LYS HB3 H 1.919 0.000 2 128 23 23 LYS HD2 H 1.753 0.000 2 129 23 23 LYS HD3 H 1.753 0.000 2 130 23 23 LYS HG2 H 1.528 0.000 2 131 23 23 LYS HG3 H 1.528 0.000 2 132 23 23 LYS N N 120.138 0.013 1 133 24 24 ASP H H 8.325 0.000 1 134 24 24 ASP HA H 4.556 0.000 1 135 24 24 ASP HB2 H 2.881 0.000 2 136 24 24 ASP HB3 H 2.881 0.000 2 137 24 24 ASP N N 117.847 0.044 1 138 25 25 ALA H H 7.988 0.000 1 139 25 25 ALA HA H 4.186 0.000 1 140 25 25 ALA HB H 1.529 0.000 . 141 25 25 ALA N N 122.327 0.000 1 142 26 26 VAL H H 7.847 0.000 1 143 26 26 VAL HA H 3.759 0.000 1 144 26 26 VAL HB H 2.186 0.000 1 145 26 26 VAL HG1 H 0.981 0.000 2 146 26 26 VAL HG2 H 0.981 0.000 2 147 26 26 VAL N N 116.439 0.006 1 148 27 27 GLU H H 8.117 0.001 1 149 27 27 GLU HA H 4.135 0.000 1 150 27 27 GLU HB2 H 2.199 0.000 2 151 27 27 GLU HB3 H 2.199 0.000 2 152 27 27 GLU HG2 H 2.615 0.000 2 153 27 27 GLU HG3 H 2.493 0.000 2 154 27 27 GLU N N 118.440 0.018 1 155 28 28 ASP H H 8.267 0.001 1 156 28 28 ASP HA H 4.549 0.000 1 157 28 28 ASP HB2 H 3.088 0.000 2 158 28 28 ASP HB3 H 2.876 0.000 2 159 28 28 ASP N N 118.996 0.004 1 160 29 29 LEU H H 8.293 0.001 1 161 29 29 LEU HA H 4.173 0.000 1 162 29 29 LEU HB2 H 1.932 0.000 2 163 29 29 LEU HB3 H 1.932 0.000 2 164 29 29 LEU HD1 H 0.931 0.000 2 165 29 29 LEU HD2 H 0.931 0.000 2 166 29 29 LEU HG H 1.660 0.000 1 167 29 29 LEU N N 121.144 0.003 1 168 30 30 GLU H H 8.409 0.000 1 169 30 30 GLU HA H 4.173 0.000 1 170 30 30 GLU HB2 H 2.225 0.000 2 171 30 30 GLU HB3 H 2.225 0.000 2 172 30 30 GLU HG2 H 2.676 0.000 2 173 30 30 GLU HG3 H 2.491 0.000 2 174 30 30 GLU N N 116.788 0.004 1 175 31 31 SER H H 7.974 0.000 1 176 31 31 SER HA H 4.384 0.000 1 177 31 31 SER HB2 H 4.142 0.000 2 178 31 31 SER HB3 H 4.050 0.000 2 179 31 31 SER N N 113.825 0.014 1 180 32 32 VAL H H 7.857 0.001 1 181 32 32 VAL HA H 4.016 0.000 1 182 32 32 VAL HB H 2.259 0.000 1 183 32 32 VAL HG1 H 1.096 0.000 . 184 32 32 VAL HG2 H 1.019 0.000 . 185 32 32 VAL N N 120.809 0.005 1 186 33 33 GLY H H 8.304 0.000 1 187 33 33 GLY HA2 H 3.983 0.000 2 188 33 33 GLY HA3 H 3.983 0.000 2 189 33 33 GLY N N 108.725 0.000 1 190 34 34 LYS H H 7.970 0.002 1 191 34 34 LYS HA H 4.296 0.000 1 192 34 34 LYS HB2 H 1.942 0.000 2 193 34 34 LYS HB3 H 1.942 0.000 2 194 34 34 LYS HD2 H 1.734 0.000 2 195 34 34 LYS HD3 H 1.734 0.000 2 196 34 34 LYS HG2 H 1.609 0.000 2 197 34 34 LYS HG3 H 1.609 0.000 2 198 34 34 LYS N N 119.040 0.000 1 199 35 35 GLY H H 8.216 0.000 1 200 35 35 GLY HA2 H 3.993 0.000 2 201 35 35 GLY HA3 H 3.993 0.000 2 202 35 35 GLY N N 107.328 0.000 1 203 36 36 ALA H H 7.976 0.001 1 204 36 36 ALA HA H 4.349 0.000 1 205 36 36 ALA HB H 1.459 0.000 . 206 36 36 ALA N N 122.727 0.000 1 207 37 37 VAL H H 7.750 0.000 1 208 37 37 VAL HA H 3.965 0.000 1 209 37 37 VAL HB H 2.114 0.000 1 210 37 37 VAL HG1 H 0.990 0.000 2 211 37 37 VAL HG2 H 0.990 0.000 2 212 37 37 VAL N N 116.405 0.015 1 213 38 38 HIS H H 8.295 0.001 1 214 38 38 HIS HA H 4.637 0.000 1 215 38 38 HIS HB2 H 3.350 0.000 2 216 38 38 HIS HB3 H 3.272 0.000 2 217 38 38 HIS N N 119.030 0.003 1 218 39 39 ASP H H 8.213 0.002 1 219 39 39 ASP HA H 4.719 0.000 1 220 39 39 ASP HB2 H 2.928 0.000 2 221 39 39 ASP HB3 H 2.928 0.000 2 222 39 39 ASP N N 118.838 0.001 1 223 40 40 VAL H H 8.102 0.000 1 224 40 40 VAL HA H 3.840 0.000 1 225 40 40 VAL HB H 2.167 0.000 1 226 40 40 VAL HG1 H 1.057 0.000 2 227 40 40 VAL HG2 H 1.057 0.000 2 228 40 40 VAL N N 120.250 0.008 1 229 41 41 LYS H H 8.143 0.001 1 230 41 41 LYS HA H 4.004 0.000 1 231 41 41 LYS HB2 H 1.893 0.000 2 232 41 41 LYS HB3 H 1.893 0.000 2 233 41 41 LYS HD2 H 1.719 0.000 2 234 41 41 LYS HD3 H 1.719 0.000 2 235 41 41 LYS HG2 H 1.516 0.000 2 236 41 41 LYS HG3 H 1.516 0.000 2 237 41 41 LYS N N 120.022 0.007 1 238 42 42 ASP H H 7.834 0.000 1 239 42 42 ASP HA H 4.558 0.000 1 240 42 42 ASP HB2 H 2.931 0.000 2 241 42 42 ASP HB3 H 2.931 0.000 2 242 42 42 ASP N N 116.115 0.011 1 243 43 43 VAL H H 7.720 0.000 1 244 43 43 VAL HA H 3.820 0.000 1 245 43 43 VAL HB H 2.288 0.000 1 246 43 43 VAL HG1 H 1.045 0.000 2 247 43 43 VAL HG2 H 1.045 0.000 2 248 43 43 VAL N N 119.706 0.007 1 249 44 44 LEU H H 8.314 0.001 1 250 44 44 LEU HA H 4.151 0.000 1 251 44 44 LEU HB2 H 1.841 0.000 2 252 44 44 LEU HB3 H 1.841 0.000 2 253 44 44 LEU HD1 H 0.901 0.000 2 254 44 44 LEU HD2 H 0.901 0.000 2 255 44 44 LEU HG H 1.581 0.000 1 256 44 44 LEU N N 120.133 0.026 1 257 45 45 ASP H H 8.342 0.000 1 258 45 45 ASP HA H 4.628 0.000 1 259 45 45 ASP HB2 H 3.009 0.000 2 260 45 45 ASP HB3 H 3.009 0.000 2 261 45 45 ASP N N 114.945 0.001 1 262 46 46 SER H H 7.828 0.000 1 263 46 46 SER HA H 4.534 0.000 1 264 46 46 SER HB2 H 4.114 0.000 2 265 46 46 SER HB3 H 4.011 0.000 2 266 46 46 SER N N 113.573 0.011 1 267 47 47 VAL H H 7.733 0.001 1 268 47 47 VAL HA H 4.271 0.000 1 269 47 47 VAL HB H 2.225 0.000 1 270 47 47 VAL HG1 H 1.017 0.000 2 271 47 47 VAL HG2 H 1.017 0.000 2 272 47 47 VAL N N 118.034 0.008 1 273 48 48 LEU H H 7.826 0.001 1 274 48 48 LEU HA H 4.445 0.000 1 275 48 48 LEU HB2 H 1.794 0.000 2 276 48 48 LEU HB3 H 1.794 0.000 2 277 48 48 LEU HD1 H 0.931 0.000 2 278 48 48 LEU HD2 H 0.931 0.000 2 279 48 48 LEU HG H 1.656 0.000 1 280 48 48 LEU N N 122.474 0.009 1 stop_ save_