data_25817 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the transmembrane domain of human nicastrin in SDS micelles ; _BMRB_accession_number 25817 _BMRB_flat_file_name bmr25817.str _Entry_type original _Submission_date 2015-09-17 _Accession_date 2015-09-17 _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 Li Yan . . 2 Liew Lynette . . 3 Li Qingxin . . 4 Kang CongBao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 202 "13C chemical shifts" 128 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25818 'transmembrane domain of human nicastrin in DPC micelles' stop_ _Original_release_date 2016-04-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the transmembrane domain of human nicastrin-a component of -secretase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26776682 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Liew Lynette . . 3 Li Qingxin . . 4 Kang CongBao . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19522 _Page_last 19522 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'transmembrane domain of human nicastrin in SDS micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label transmembrane_domain_of_human_nicastrin $transmembrane_domain_of_human_nicastrin 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_transmembrane_domain_of_human_nicastrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common transmembrane_domain_of_human_nicastrin _Molecular_mass 4960.896 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; MAHHHHHHASKELELITLTV GFGILIFSLIVTYCINAKAD VLFIAPREPGAVSY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 ALA 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 ALA 10 2 SER 11 3 LYS 12 4 GLU 13 5 LEU 14 6 GLU 15 7 LEU 16 8 ILE 17 9 THR 18 10 LEU 19 11 THR 20 12 VAL 21 13 GLY 22 14 PHE 23 15 GLY 24 16 ILE 25 17 LEU 26 18 ILE 27 19 PHE 28 20 SER 29 21 LEU 30 22 ILE 31 23 VAL 32 24 THR 33 25 TYR 34 26 CYS 35 27 ILE 36 28 ASN 37 29 ALA 38 30 LYS 39 31 ALA 40 32 ASP 41 33 VAL 42 34 LEU 43 35 PHE 44 36 ILE 45 37 ALA 46 38 PRO 47 39 ARG 48 40 GLU 49 41 PRO 50 42 GLY 51 43 ALA 52 44 VAL 53 45 SER 54 46 TYR 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 $transmembrane_domain_of_human_nicastrin 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 $transmembrane_domain_of_human_nicastrin 'recombinant technology' . Escherichia coli . pET29b 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 $transmembrane_domain_of_human_nicastrin 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' SDS 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . 'Keller and Wuthrich' . . 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'chemical shift assignment' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 313 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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 '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '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 transmembrane_domain_of_human_nicastrin _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 9 ALA H H 8.249 0.020 1 2 1 9 ALA HA H 4.387 0.020 1 3 1 9 ALA HB H 1.437 0.020 1 4 1 9 ALA C C 177.070 0.300 1 5 1 9 ALA CA C 52.536 0.300 1 6 1 9 ALA CB C 19.720 0.300 1 7 1 9 ALA N N 124.442 0.300 1 8 2 10 SER H H 8.068 0.020 1 9 2 10 SER HA H 4.435 0.020 1 10 2 10 SER HB2 H 4.112 0.020 2 11 2 10 SER HB3 H 3.990 0.020 2 12 2 10 SER C C 174.655 0.300 1 13 2 10 SER CA C 58.287 0.300 1 14 2 10 SER CB C 64.193 0.300 1 15 2 10 SER N N 114.638 0.300 1 16 3 11 LYS H H 8.368 0.020 1 17 3 11 LYS HA H 4.206 0.020 1 18 3 11 LYS HB2 H 1.850 0.020 2 19 3 11 LYS HB3 H 1.850 0.020 2 20 3 11 LYS HG2 H 1.469 0.020 2 21 3 11 LYS HG3 H 1.469 0.020 2 22 3 11 LYS C C 177.164 0.300 1 23 3 11 LYS CA C 58.053 0.300 1 24 3 11 LYS CB C 32.028 0.300 1 25 3 11 LYS N N 122.754 0.300 1 26 4 12 GLU H H 8.411 0.020 1 27 4 12 GLU HA H 4.038 0.020 1 28 4 12 GLU HB2 H 2.105 0.020 2 29 4 12 GLU HB3 H 1.914 0.020 2 30 4 12 GLU HG2 H 2.335 0.020 2 31 4 12 GLU HG3 H 2.335 0.020 2 32 4 12 GLU C C 177.164 0.300 1 33 4 12 GLU CA C 59.285 0.300 1 34 4 12 GLU CB C 28.765 0.300 1 35 4 12 GLU N N 118.462 0.300 1 36 5 13 LEU H H 7.879 0.020 1 37 5 13 LEU HA H 4.176 0.020 1 38 5 13 LEU HB2 H 1.650 0.020 2 39 5 13 LEU HB3 H 1.650 0.020 2 40 5 13 LEU C C 179.105 0.300 1 41 5 13 LEU CA C 57.075 0.300 1 42 5 13 LEU CB C 41.846 0.300 1 43 5 13 LEU N N 119.346 0.300 1 44 6 14 GLU H H 8.349 0.020 1 45 6 14 GLU HA H 3.976 0.020 1 46 6 14 GLU HB2 H 2.285 0.020 2 47 6 14 GLU HB3 H 2.285 0.020 2 48 6 14 GLU HG2 H 2.483 0.020 2 49 6 14 GLU HG3 H 2.483 0.020 2 50 6 14 GLU C C 177.071 0.300 1 51 6 14 GLU CA C 59.251 0.300 1 52 6 14 GLU CB C 28.428 0.300 1 53 6 14 GLU N N 120.818 0.300 1 54 7 15 LEU H H 8.219 0.020 1 55 7 15 LEU HA H 4.094 0.020 1 56 7 15 LEU HB2 H 1.850 0.020 2 57 7 15 LEU HB3 H 1.850 0.020 2 58 7 15 LEU HD1 H 0.913 0.020 2 59 7 15 LEU HD2 H 0.913 0.020 2 60 7 15 LEU C C 179.724 0.300 1 61 7 15 LEU CA C 58.028 0.300 1 62 7 15 LEU CB C 41.906 0.300 1 63 7 15 LEU N N 118.820 0.300 1 64 8 16 ILE H H 8.336 0.020 1 65 8 16 ILE HA H 3.721 0.020 1 66 8 16 ILE HB H 1.934 0.020 1 67 8 16 ILE HD1 H 0.876 0.020 1 68 8 16 ILE C C 176.524 0.300 1 69 8 16 ILE CA C 65.101 0.300 1 70 8 16 ILE CB C 38.054 0.300 1 71 8 16 ILE N N 120.124 0.300 1 72 9 17 THR H H 7.900 0.020 1 73 9 17 THR HA H 4.204 0.020 1 74 9 17 THR HB H 3.765 0.020 1 75 9 17 THR C C 176.094 0.300 1 76 9 17 THR CA C 67.399 0.300 1 77 9 17 THR N N 116.052 0.300 1 78 10 18 LEU H H 8.045 0.020 1 79 10 18 LEU HA H 3.975 0.020 1 80 10 18 LEU HB2 H 1.607 0.020 2 81 10 18 LEU HB3 H 1.802 0.020 2 82 10 18 LEU C C 177.752 0.300 1 83 10 18 LEU CA C 58.277 0.300 1 84 10 18 LEU CB C 42.380 0.300 1 85 10 18 LEU N N 119.799 0.300 1 86 11 19 THR H H 7.904 0.020 1 87 11 19 THR HA H 4.200 0.020 1 88 11 19 THR HB H 3.775 0.020 1 89 11 19 THR C C 176.296 0.300 1 90 11 19 THR CA C 68.061 0.300 1 91 11 19 THR N N 114.472 0.300 1 92 12 20 VAL H H 8.297 0.020 1 93 12 20 VAL HA H 3.562 0.020 1 94 12 20 VAL HB H 2.125 0.020 1 95 12 20 VAL HG1 H 1.007 0.020 2 96 12 20 VAL HG2 H 0.876 0.020 2 97 12 20 VAL C C 177.759 0.300 1 98 12 20 VAL CA C 66.924 0.300 1 99 12 20 VAL CB C 31.566 0.300 1 100 12 20 VAL N N 120.338 0.300 1 101 13 21 GLY H H 8.519 0.020 1 102 13 21 GLY HA2 H 3.550 0.020 2 103 13 21 GLY HA3 H 3.550 0.020 2 104 13 21 GLY C C 174.383 0.300 1 105 13 21 GLY CA C 47.753 0.300 1 106 13 21 GLY N N 106.329 0.300 1 107 14 22 PHE H H 8.641 0.020 1 108 14 22 PHE HA H 4.200 0.020 1 109 14 22 PHE HB2 H 3.183 0.020 2 110 14 22 PHE HB3 H 3.120 0.020 2 111 14 22 PHE C C 177.591 0.300 1 112 14 22 PHE CA C 61.622 0.300 1 113 14 22 PHE CB C 38.916 0.300 1 114 14 22 PHE N N 120.488 0.300 1 115 15 23 GLY H H 8.573 0.020 1 116 15 23 GLY HA2 H 3.538 0.020 2 117 15 23 GLY HA3 H 3.538 0.020 2 118 15 23 GLY C C 174.533 0.300 1 119 15 23 GLY CA C 47.632 0.300 1 120 15 23 GLY N N 106.569 0.300 1 121 16 24 ILE H H 8.573 0.020 1 122 16 24 ILE HA H 3.625 0.020 1 123 16 24 ILE HB H 1.980 0.020 1 124 16 24 ILE HG12 H 1.822 0.020 2 125 16 24 ILE HG13 H 1.822 0.020 2 126 16 24 ILE HG2 H 0.970 0.020 1 127 16 24 ILE HD1 H 0.796 0.020 1 128 16 24 ILE C C 178.658 0.300 1 129 16 24 ILE CA C 65.430 0.300 1 130 16 24 ILE CB C 37.188 0.300 1 131 16 24 ILE N N 120.720 0.300 1 132 17 25 LEU H H 8.191 0.020 1 133 17 25 LEU HA H 3.953 0.020 1 134 17 25 LEU HB2 H 1.635 0.020 2 135 17 25 LEU HB3 H 1.841 0.020 2 136 17 25 LEU HD1 H 0.801 0.020 2 137 17 25 LEU HD2 H 0.801 0.020 2 138 17 25 LEU C C 178.226 0.300 1 139 17 25 LEU CA C 58.917 0.300 1 140 17 25 LEU CB C 41.546 0.300 1 141 17 25 LEU N N 123.135 0.300 1 142 18 26 ILE H H 8.455 0.020 1 143 18 26 ILE HA H 3.563 0.020 1 144 18 26 ILE HB H 1.826 0.020 1 145 18 26 ILE HG12 H 1.283 0.020 2 146 18 26 ILE HG13 H 1.686 0.020 2 147 18 26 ILE HG2 H 0.890 0.020 1 148 18 26 ILE HD1 H 0.760 0.020 1 149 18 26 ILE C C 177.812 0.300 1 150 18 26 ILE CA C 64.670 0.300 1 151 18 26 ILE CB C 36.512 0.300 1 152 18 26 ILE N N 117.937 0.300 1 153 19 27 PHE H H 8.629 0.020 1 154 19 27 PHE HA H 4.097 0.020 1 155 19 27 PHE HB2 H 3.111 0.020 2 156 19 27 PHE HB3 H 3.111 0.020 2 157 19 27 PHE C C 177.133 0.300 1 158 19 27 PHE CA C 61.902 0.300 1 159 19 27 PHE CB C 39.280 0.300 1 160 19 27 PHE N N 119.250 0.300 1 161 20 28 SER H H 8.588 0.020 1 162 20 28 SER HA H 4.049 0.020 1 163 20 28 SER HB2 H 3.691 0.020 2 164 20 28 SER HB3 H 3.691 0.020 2 165 20 28 SER C C 177.062 0.300 1 166 20 28 SER CA C 63.443 0.300 1 167 20 28 SER N N 114.851 0.300 1 168 21 29 LEU H H 8.194 0.020 1 169 21 29 LEU HA H 4.022 0.020 1 170 21 29 LEU HB2 H 1.892 0.020 2 171 21 29 LEU HB3 H 1.984 0.020 2 172 21 29 LEU HD1 H 0.800 0.020 2 173 21 29 LEU HD2 H 0.800 0.020 2 174 21 29 LEU C C 178.183 0.300 1 175 21 29 LEU CA C 58.331 0.300 1 176 21 29 LEU CB C 41.771 0.300 1 177 21 29 LEU N N 124.926 0.300 1 178 22 30 ILE H H 8.173 0.020 1 179 22 30 ILE HA H 3.612 0.020 1 180 22 30 ILE HB H 1.922 0.020 1 181 22 30 ILE HG2 H 0.854 0.020 1 182 22 30 ILE HD1 H 0.743 0.020 1 183 22 30 ILE C C 178.539 0.300 1 184 22 30 ILE CA C 65.961 0.300 1 185 22 30 ILE CB C 37.864 0.300 1 186 22 30 ILE N N 119.416 0.300 1 187 23 31 VAL H H 8.517 0.020 1 188 23 31 VAL HA H 3.351 0.020 1 189 23 31 VAL HB H 1.950 0.020 1 190 23 31 VAL HG1 H 0.807 0.020 2 191 23 31 VAL HG2 H 0.619 0.020 2 192 23 31 VAL C C 177.480 0.300 1 193 23 31 VAL CA C 67.804 0.300 1 194 23 31 VAL CB C 31.371 0.300 1 195 23 31 VAL N N 119.631 0.300 1 196 24 32 THR H H 8.009 0.020 1 197 24 32 THR HA H 4.212 0.020 1 198 24 32 THR HB H 3.679 0.020 1 199 24 32 THR HG2 H 1.142 0.020 1 200 24 32 THR C C 176.559 0.300 1 201 24 32 THR CA C 68.061 0.300 1 202 24 32 THR N N 115.196 0.300 1 203 25 33 TYR H H 8.447 0.020 1 204 25 33 TYR HA H 4.035 0.020 1 205 25 33 TYR HB2 H 3.060 0.020 2 206 25 33 TYR HB3 H 3.289 0.020 2 207 25 33 TYR HD1 H 7.026 0.020 3 208 25 33 TYR HD2 H 7.026 0.020 3 209 25 33 TYR C C 177.742 0.300 1 210 25 33 TYR CA C 62.488 0.300 1 211 25 33 TYR CB C 38.766 0.300 1 212 25 33 TYR N N 121.989 0.300 1 213 26 34 CYS H H 8.456 0.020 1 214 26 34 CYS HA H 3.929 0.020 1 215 26 34 CYS HB2 H 2.695 0.020 2 216 26 34 CYS HB3 H 3.131 0.020 2 217 26 34 CYS C C 176.855 0.300 1 218 26 34 CYS CA C 64.377 0.300 1 219 26 34 CYS CB C 27.291 0.300 1 220 26 34 CYS N N 117.031 0.300 1 221 27 35 ILE H H 8.460 0.020 1 222 27 35 ILE HA H 3.725 0.020 1 223 27 35 ILE HB H 1.898 0.020 1 224 27 35 ILE HG2 H 0.899 0.020 1 225 27 35 ILE HD1 H 0.763 0.020 1 226 27 35 ILE C C 177.543 0.300 1 227 27 35 ILE CA C 64.655 0.300 1 228 27 35 ILE CB C 37.691 0.300 1 229 27 35 ILE N N 118.019 0.300 1 230 28 36 ASN H H 7.933 0.020 1 231 28 36 ASN HA H 4.466 0.020 1 232 28 36 ASN HB2 H 2.649 0.020 2 233 28 36 ASN HB3 H 2.649 0.020 2 234 28 36 ASN C C 176.330 0.300 1 235 28 36 ASN CA C 56.054 0.300 1 236 28 36 ASN CB C 39.569 0.300 1 237 28 36 ASN N N 117.725 0.300 1 238 29 37 ALA H H 8.116 0.020 1 239 29 37 ALA HA H 4.125 0.020 1 240 29 37 ALA HB H 1.157 0.020 1 241 29 37 ALA C C 178.485 0.300 1 242 29 37 ALA CA C 53.646 0.300 1 243 29 37 ALA CB C 18.803 0.300 1 244 29 37 ALA N N 120.930 0.300 1 245 30 38 LYS H H 7.710 0.020 1 246 30 38 LYS HA H 4.293 0.020 1 247 30 38 LYS HB2 H 1.852 0.020 2 248 30 38 LYS HB3 H 1.852 0.020 2 249 30 38 LYS HG2 H 1.415 0.020 2 250 30 38 LYS HG3 H 1.415 0.020 2 251 30 38 LYS C C 176.352 0.300 1 252 30 38 LYS CA C 55.901 0.300 1 253 30 38 LYS CB C 32.146 0.300 1 254 30 38 LYS N N 116.477 0.300 1 255 31 39 ALA H H 7.881 0.020 1 256 31 39 ALA HA H 4.233 0.020 1 257 31 39 ALA HB H 1.414 0.020 1 258 31 39 ALA C C 177.308 0.300 1 259 31 39 ALA CA C 53.342 0.300 1 260 31 39 ALA CB C 19.468 0.300 1 261 31 39 ALA N N 122.148 0.300 1 262 32 40 ASP H H 8.251 0.020 1 263 32 40 ASP HA H 4.528 0.020 1 264 32 40 ASP HB2 H 2.746 0.020 2 265 32 40 ASP HB3 H 2.616 0.020 2 266 32 40 ASP C C 176.069 0.300 1 267 32 40 ASP CA C 54.773 0.300 1 268 32 40 ASP CB C 40.220 0.300 1 269 32 40 ASP N N 117.233 0.300 1 270 33 41 VAL H H 7.647 0.020 1 271 33 41 VAL HA H 4.102 0.020 1 272 33 41 VAL HB H 2.069 0.020 1 273 33 41 VAL HG1 H 0.863 0.020 2 274 33 41 VAL HG2 H 0.863 0.020 2 275 33 41 VAL C C 175.474 0.300 1 276 33 41 VAL CA C 62.618 0.300 1 277 33 41 VAL CB C 32.807 0.300 1 278 33 41 VAL N N 116.751 0.300 1 279 34 42 LEU H H 7.876 0.020 1 280 34 42 LEU HA H 4.264 0.020 1 281 34 42 LEU HB2 H 1.524 0.020 2 282 34 42 LEU HB3 H 1.371 0.020 2 283 34 42 LEU HD1 H 0.822 0.020 2 284 34 42 LEU HD2 H 0.822 0.020 2 285 34 42 LEU C C 176.502 0.300 1 286 34 42 LEU CA C 55.303 0.300 1 287 34 42 LEU CB C 42.665 0.300 1 288 34 42 LEU N N 121.923 0.300 1 289 35 43 PHE H H 7.788 0.020 1 290 35 43 PHE HA H 4.595 0.020 1 291 35 43 PHE HB2 H 3.097 0.020 2 292 35 43 PHE HB3 H 3.097 0.020 2 293 35 43 PHE HD1 H 7.253 0.020 3 294 35 43 PHE HD2 H 7.253 0.020 3 295 35 43 PHE C C 175.009 0.300 1 296 35 43 PHE CA C 57.958 0.300 1 297 35 43 PHE CB C 39.289 0.300 1 298 35 43 PHE N N 118.600 0.300 1 299 36 44 ILE H H 7.489 0.020 1 300 36 44 ILE HA H 4.106 0.020 1 301 36 44 ILE HB H 1.806 0.020 1 302 36 44 ILE HG12 H 1.047 0.020 2 303 36 44 ILE HG13 H 1.363 0.020 2 304 36 44 ILE HD1 H 0.817 0.020 1 305 36 44 ILE C C 174.800 0.300 1 306 36 44 ILE CA C 60.816 0.300 1 307 36 44 ILE CB C 38.959 0.300 1 308 36 44 ILE N N 119.235 0.300 1 309 37 45 ALA H H 7.923 0.020 1 310 37 45 ALA HA H 4.523 0.020 1 311 37 45 ALA HB H 1.329 0.020 1 312 37 45 ALA CA C 50.662 0.300 1 313 37 45 ALA CB C 18.385 0.300 1 314 37 45 ALA N N 126.894 0.300 1 315 38 46 PRO HA H 4.406 0.020 1 316 38 46 PRO HB2 H 2.258 0.020 2 317 38 46 PRO HB3 H 1.868 0.020 2 318 38 46 PRO C C 176.806 0.300 1 319 38 46 PRO CA C 62.982 0.300 1 320 38 46 PRO CB C 31.849 0.300 1 321 39 47 ARG H H 8.088 0.020 1 322 39 47 ARG HA H 4.300 0.020 1 323 39 47 ARG HB2 H 1.794 0.020 2 324 39 47 ARG HB3 H 1.794 0.020 2 325 39 47 ARG HG2 H 1.711 0.020 2 326 39 47 ARG HG3 H 1.660 0.020 2 327 39 47 ARG C C 175.960 0.300 1 328 39 47 ARG CA C 55.808 0.300 1 329 39 47 ARG CB C 31.008 0.300 1 330 39 47 ARG N N 119.994 0.300 1 331 40 48 GLU H H 8.179 0.020 1 332 40 48 GLU HA H 4.592 0.020 1 333 40 48 GLU HB2 H 1.872 0.020 2 334 40 48 GLU HB3 H 1.872 0.020 2 335 40 48 GLU HG2 H 2.237 0.020 2 336 40 48 GLU HG3 H 2.018 0.020 2 337 40 48 GLU CA C 54.111 0.300 1 338 40 48 GLU CB C 29.669 0.300 1 339 40 48 GLU N N 122.023 0.300 1 340 41 49 PRO HA H 4.395 0.020 1 341 41 49 PRO HB2 H 1.921 0.020 2 342 41 49 PRO HB3 H 2.267 0.020 2 343 41 49 PRO C C 177.650 0.300 1 344 41 49 PRO CA C 63.721 0.300 1 345 41 49 PRO CB C 31.794 0.300 1 346 42 50 GLY H H 8.387 0.020 1 347 42 50 GLY HA2 H 3.906 0.020 2 348 42 50 GLY HA3 H 3.906 0.020 2 349 42 50 GLY C C 173.943 0.300 1 350 42 50 GLY CA C 45.307 0.300 1 351 42 50 GLY N N 108.968 0.300 1 352 43 51 ALA H H 7.963 0.020 1 353 43 51 ALA HA H 4.320 0.020 1 354 43 51 ALA HB H 1.353 0.020 1 355 43 51 ALA C C 177.613 0.300 1 356 43 51 ALA CA C 52.536 0.300 1 357 43 51 ALA CB C 19.258 0.300 1 358 43 51 ALA N N 123.557 0.300 1 359 44 52 VAL H H 7.940 0.020 1 360 44 52 VAL HA H 4.105 0.020 1 361 44 52 VAL C C 175.735 0.300 1 362 44 52 VAL CA C 62.019 0.300 1 363 44 52 VAL CB C 32.901 0.300 1 364 44 52 VAL N N 118.502 0.300 1 365 45 53 SER H H 8.082 0.020 1 366 45 53 SER HA H 4.438 0.020 1 367 45 53 SER C C 172.924 0.300 1 368 45 53 SER CA C 57.844 0.300 1 369 45 53 SER CB C 64.261 0.300 1 370 45 53 SER N N 119.252 0.300 1 371 46 54 TYR H H 7.649 0.020 1 372 46 54 TYR CA C 59.213 0.300 1 373 46 54 TYR CB C 39.423 0.300 1 374 46 54 TYR N N 126.974 0.300 1 stop_ save_