data_30513 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TCR alpha transmembrane domain ; _BMRB_accession_number 30513 _BMRB_flat_file_name bmr30513.str _Entry_type original _Submission_date 2018-09-10 _Accession_date 2018-09-10 _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 Brazin K. N. . 2 Reinherz E. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 151 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-09 update BMRB 'update entry citation' 2018-12-04 original author 'original release' stop_ _Original_release_date 2018-12-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The T Cell Antigen Receptor alpha Transmembrane Domain Coordinates Triggering through Regulation of Bilayer Immersion and CD3 Subunit Associations. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30389415 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brazin K. N. . 2 Mallis R. J. . 3 Boeszoermenyi A. . . 4 Feng Y. . . 5 Yoshizawa A. . . 6 Reche P. A. . 7 Kaur P. . . 8 Bi K. . . 9 Hussey R. E. . 10 Duke-Cohan J. S. . 11 Song L. . . 12 Wagner G. . . 13 Arthanari H. . . 14 Lang M. J. . 15 Reinherz E. L. . stop_ _Journal_abbreviation Immunity _Journal_volume 49 _Journal_issue 5 _Journal_ASTM IUNIEH _Journal_ISSN 1097-4180 _Journal_CSD 2048 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 829 _Page_last 841 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'T-cell receptor alpha chain C region' _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 5250.164 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; DATLTEKSFETDMNLNFQNL SVMGLRILLLKVAGFNLLMT LRLWSS ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 THR 4 LEU 5 THR 6 GLU 7 LYS 8 SER 9 PHE 10 GLU 11 THR 12 ASP 13 MET 14 ASN 15 LEU 16 ASN 17 PHE 18 GLN 19 ASN 20 LEU 21 SER 22 VAL 23 MET 24 GLY 25 LEU 26 ARG 27 ILE 28 LEU 29 LEU 30 LEU 31 LYS 32 VAL 33 ALA 34 GLY 35 PHE 36 ASN 37 LEU 38 LEU 39 MET 40 THR 41 LEU 42 ARG 43 LEU 44 TRP 45 SER 46 SER 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 _Gene_mnemonic $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus Tcra 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '2 mM U-15N; U-2H; Ile, Leu, Val selective labeling TCRa, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM '[U-15N; U-2H; Ile, Leu, Val selective labeling]' Tris 30 mM 'natural abundance' '16:0 Lyso PG' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details '1 mM [U-99% 13C; U-99% 15N] TCRa, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' Tris 30 mM 'natural abundance' '16:0 Lyso PG' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type micelle _Details '0.5 mM [U-99% 15N] TCRa, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' Tris 30 mM 'natural abundance' '16:0 Lyso PG' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 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' 30 . mM pH 7.0 . pH pressure 1 . atm temperature 310 . 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 C 13 protons ppm 4.78 internal indirect . . . 0.25 water H 1 protons ppm 4.78 internal direct . . . 1.0 water N 15 protons ppm 4.78 internal indirect . . . . 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-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' '3D NOESY' stop_ loop_ _Sample_label $sample_3 $sample_2 $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 ALA H H 8.352 0.020 1 2 2 2 ALA HA H 4.331 0.020 1 3 2 2 ALA HB H 1.379 0.020 1 4 2 2 ALA C C 178.039 0.3 1 5 2 2 ALA CA C 52.274 0.3 1 6 2 2 ALA CB C 18.698 0.3 1 7 2 2 ALA N N 124.553 0.3 1 8 3 3 THR H H 8.162 0.020 1 9 3 3 THR HB H 4.204 0.020 1 10 3 3 THR HG2 H 1.192 0.020 1 11 3 3 THR C C 174.757 0.3 1 12 3 3 THR CA C 61.774 0.3 1 13 3 3 THR CB C 69.206 0.3 1 14 3 3 THR CG2 C 21.170 0.3 1 15 3 3 THR N N 113.098 0.3 1 16 4 4 LEU H H 8.127 0.020 1 17 4 4 LEU HA H 4.373 0.020 1 18 4 4 LEU HD1 H 0.900 0.020 1 19 4 4 LEU HD2 H 0.900 0.020 1 20 4 4 LEU C C 177.420 0.3 1 21 4 4 LEU CA C 54.993 0.3 1 22 4 4 LEU CB C 41.376 0.3 1 23 4 4 LEU CG C 26.616 0.3 1 24 4 4 LEU CD1 C 23.054 0.3 1 25 4 4 LEU N N 123.955 0.3 1 26 5 5 THR H H 8.010 0.020 1 27 5 5 THR HA H 4.215 0.020 1 28 5 5 THR HG2 H 1.178 0.020 1 29 5 5 THR C C 174.569 0.3 1 30 5 5 THR CA C 61.429 0.3 1 31 5 5 THR CB C 69.316 0.3 1 32 5 5 THR CG2 C 21.120 0.3 1 33 5 5 THR N N 114.277 0.3 1 34 6 6 GLU H H 8.287 0.020 1 35 6 6 GLU C C 176.319 0.3 1 36 6 6 GLU CA C 56.132 0.3 1 37 6 6 GLU CB C 29.551 0.3 1 38 6 6 GLU N N 123.049 0.3 1 39 7 7 LYS H H 8.215 0.020 1 40 7 7 LYS HA H 4.268 0.020 1 41 7 7 LYS HB2 H 1.727 0.020 1 42 7 7 LYS HB3 H 1.727 0.020 1 43 7 7 LYS HG2 H 1.368 0.020 1 44 7 7 LYS HG3 H 1.368 0.020 1 45 7 7 LYS HD2 H 1.642 0.020 1 46 7 7 LYS HD3 H 1.642 0.020 1 47 7 7 LYS HE2 H 2.939 0.020 1 48 7 7 LYS HE3 H 2.939 0.020 1 49 7 7 LYS CA C 55.650 0.3 1 50 7 7 LYS CB C 32.136 0.3 1 51 7 7 LYS CG C 24.718 0.3 1 52 7 7 LYS CD C 29.031 0.3 1 53 7 7 LYS CE C 42.249 0.3 1 54 7 7 LYS N N 122.065 0.3 1 55 8 8 SER H H 8.202 0.020 1 56 8 8 SER HA H 4.373 0.020 1 57 8 8 SER HB2 H 3.772 0.020 1 58 8 8 SER HB3 H 3.772 0.020 1 59 8 8 SER C C 174.162 0.3 1 60 8 8 SER CA C 57.790 0.3 1 61 8 8 SER CB C 63.321 0.3 1 62 8 8 SER N N 116.911 0.3 1 63 9 9 PHE H H 8.152 0.020 1 64 9 9 PHE C C 175.575 0.3 1 65 9 9 PHE CA C 57.251 0.3 1 66 9 9 PHE CB C 38.791 0.3 1 67 9 9 PHE N N 121.378 0.3 1 68 10 10 GLU H H 8.258 0.020 1 69 10 10 GLU HA H 4.331 0.020 1 70 10 10 GLU C C 176.403 0.3 1 71 10 10 GLU CA C 56.139 0.3 1 72 10 10 GLU CB C 29.716 0.3 1 73 10 10 GLU CG C 35.451 0.3 1 74 10 10 GLU N N 121.678 0.3 1 75 11 11 THR H H 8.051 0.020 1 76 11 11 THR HA H 4.299 0.020 1 77 11 11 THR HB H 4.236 0.020 1 78 11 11 THR HG2 H 1.189 0.020 1 79 11 11 THR C C 174.181 0.3 1 80 11 11 THR CA C 61.261 0.3 1 81 11 11 THR CB C 69.426 0.3 1 82 11 11 THR CG2 C 21.120 0.3 1 83 11 11 THR N N 114.197 0.3 1 84 12 12 ASP H H 8.302 0.020 1 85 12 12 ASP HA H 4.594 0.020 1 86 12 12 ASP HB2 H 2.749 0.020 1 87 12 12 ASP HB3 H 2.749 0.020 2 88 12 12 ASP C C 176.131 0.3 1 89 12 12 ASP CA C 54.065 0.3 1 90 12 12 ASP CB C 40.716 0.3 1 91 12 12 ASP N N 122.425 0.3 1 92 13 13 MET H H 8.380 0.020 1 93 13 13 MET HA H 4.489 0.020 1 94 13 13 MET HB2 H 2.328 0.020 1 95 13 13 MET HB3 H 2.328 0.020 2 96 13 13 MET HG2 H 3.266 0.020 1 97 13 13 MET HG3 H 3.266 0.020 2 98 13 13 MET C C 174.527 0.3 1 99 13 13 MET CA C 54.016 0.3 1 100 13 13 MET CB C 25.756 0.3 1 101 13 13 MET N N 119.525 0.3 1 102 14 14 ASN H H 8.422 0.020 1 103 14 14 ASN C C 174.831 0.3 1 104 14 14 ASN CA C 53.005 0.3 1 105 14 14 ASN CB C 38.681 0.3 1 106 14 14 ASN N N 119.707 0.3 1 107 15 15 LEU H H 8.244 0.020 1 108 15 15 LEU HD1 H 0.833 0.020 1 109 15 15 LEU HD2 H 0.833 0.020 1 110 15 15 LEU C C 175.837 0.3 1 111 15 15 LEU CA C 54.444 0.3 1 112 15 15 LEU CB C 41.321 0.3 1 113 15 15 LEU CD1 C 23.255 0.3 1 114 15 15 LEU N N 122.304 0.3 1 115 16 16 ASN H H 8.172 0.020 1 116 16 16 ASN HA H 4.679 0.020 1 117 16 16 ASN HB2 H 2.834 0.020 1 118 16 16 ASN HB3 H 2.834 0.020 1 119 16 16 ASN C C 175.229 0.3 1 120 16 16 ASN CA C 52.128 0.3 1 121 16 16 ASN CB C 38.736 0.3 1 122 16 16 ASN N N 119.790 0.3 1 123 17 17 PHE H H 8.559 0.020 1 124 17 17 PHE HB2 H 3.108 0.020 1 125 17 17 PHE HB3 H 3.108 0.020 1 126 17 17 PHE C C 176.686 0.3 1 127 17 17 PHE CA C 59.306 0.3 1 128 17 17 PHE CB C 38.571 0.3 1 129 17 17 PHE N N 120.595 0.3 1 130 18 18 GLN H H 8.487 0.020 1 131 18 18 GLN C C 176.561 0.3 1 132 18 18 GLN CA C 57.824 0.3 1 133 18 18 GLN CB C 27.736 0.3 1 134 18 18 GLN N N 119.472 0.3 1 135 19 19 ASN H H 8.141 0.020 1 136 19 19 ASN C C 176.036 0.3 1 137 19 19 ASN CA C 53.948 0.3 1 138 19 19 ASN CB C 38.186 0.3 1 139 19 19 ASN N N 116.894 0.3 1 140 20 20 LEU H H 8.007 0.020 1 141 20 20 LEU HD1 H 0.877 0.020 1 142 20 20 LEU HD2 H 0.877 0.020 1 143 20 20 LEU C C 176.718 0.3 1 144 20 20 LEU CA C 55.835 0.3 1 145 20 20 LEU CB C 41.321 0.3 1 146 20 20 LEU CD1 C 23.491 0.3 1 147 20 20 LEU N N 120.540 0.3 1 148 21 21 SER H H 7.960 0.020 1 149 21 21 SER C C 175.124 0.3 1 150 21 21 SER CA C 61.368 0.3 1 151 21 21 SER CB C 69.316 0.3 1 152 21 21 SER N N 114.758 0.3 1 153 22 22 VAL H H 8.404 0.020 1 154 22 22 VAL HG1 H 1.103 0.020 1 155 22 22 VAL C C 177.737 0.3 1 156 22 22 VAL CA C 65.675 0.3 1 157 22 22 VAL CB C 30.706 0.3 1 158 22 22 VAL CG1 C 21.965 0.3 1 159 22 22 VAL N N 121.680 0.3 1 160 23 23 MET H H 8.379 0.020 1 161 23 23 MET C C 177.976 0.3 1 162 23 23 MET CA C 57.891 0.3 1 163 23 23 MET CB C 25.096 0.3 1 164 23 23 MET N N 118.373 0.3 1 165 24 24 GLY H H 8.457 0.020 1 166 24 24 GLY C C 175.355 0.3 1 167 24 24 GLY CA C 46.766 0.3 1 168 24 24 GLY N N 107.215 0.3 1 169 25 25 LEU H H 8.152 0.020 1 170 25 25 LEU HD1 H 0.926 0.020 1 171 25 25 LEU HD2 H 0.926 0.020 1 172 25 25 LEU CD1 C 23.780 0.3 1 173 25 25 LEU N N 121.620 0.3 1 174 26 26 ARG H H 8.136 0.020 1 175 26 26 ARG C C 178.144 0.3 1 176 26 26 ARG CA C 59.643 0.3 1 177 26 26 ARG CB C 29.166 0.3 1 178 26 26 ARG N N 117.907 0.3 1 179 27 27 ILE H H 7.717 0.020 1 180 27 27 ILE HD1 H 0.876 0.020 1 181 27 27 ILE C C 178.259 0.3 1 182 27 27 ILE CA C 63.990 0.3 1 183 27 27 ILE CB C 36.811 0.3 1 184 27 27 ILE CD1 C 12.382 0.3 1 185 27 27 ILE N N 117.666 0.3 1 186 28 28 LEU H H 7.876 0.020 1 187 28 28 LEU HD1 H 0.891 0.020 1 188 28 28 LEU HD2 H 0.891 0.020 1 189 28 28 LEU C C 178.511 0.3 1 190 28 28 LEU CA C 57.889 0.3 1 191 28 28 LEU CB C 40.936 0.3 1 192 28 28 LEU CD1 C 23.951 0.3 1 193 28 28 LEU N N 120.206 0.3 1 194 29 29 LEU H H 8.331 0.020 1 195 29 29 LEU HD1 H 0.872 0.020 1 196 29 29 LEU HD2 H 0.872 0.020 1 197 29 29 LEU C C 178.909 0.3 1 198 29 29 LEU CA C 57.441 0.3 1 199 29 29 LEU CB C 40.441 0.3 1 200 29 29 LEU CD1 C 22.778 0.3 1 201 29 29 LEU N N 117.546 0.3 1 202 30 30 LEU H H 7.886 0.020 1 203 30 30 LEU HA H 4.542 0.020 1 204 30 30 LEU HD1 H 0.882 0.020 1 205 30 30 LEU HD2 H 0.882 0.020 1 206 30 30 LEU C C 179.895 0.3 1 207 30 30 LEU CA C 57.082 0.3 1 208 30 30 LEU CB C 40.661 0.3 1 209 30 30 LEU CD1 C 22.652 0.3 1 210 30 30 LEU N N 117.731 0.3 1 211 31 31 LYS H H 7.928 0.020 1 212 31 31 LYS C C 178.993 0.3 1 213 31 31 LYS CA C 57.722 0.3 1 214 31 31 LYS CB C 31.256 0.3 1 215 31 31 LYS N N 118.573 0.3 1 216 32 32 VAL H H 7.994 0.020 1 217 32 32 VAL HG1 H 1.074 0.020 1 218 32 32 VAL HG2 H 1.074 0.020 1 219 32 32 VAL C C 177.043 0.3 1 220 32 32 VAL CA C 63.889 0.3 1 221 32 32 VAL CB C 30.761 0.3 1 222 32 32 VAL CG1 C 21.210 0.3 1 223 32 32 VAL N N 116.159 0.3 1 224 33 33 ALA H H 7.948 0.020 1 225 33 33 ALA HB H 1.484 0.020 1 226 33 33 ALA C C 178.500 0.3 1 227 33 33 ALA CA C 53.611 0.3 1 228 33 33 ALA CB C 17.987 0.3 1 229 33 33 ALA N N 121.036 0.3 1 230 34 34 GLY H H 7.822 0.020 1 231 34 34 GLY C C 174.485 0.3 1 232 34 34 GLY CA C 45.281 0.3 1 233 34 34 GLY N N 104.062 0.3 1 234 35 35 PHE H H 7.828 0.020 1 235 35 35 PHE C C 175.806 0.3 1 236 35 35 PHE CA C 57.217 0.3 1 237 35 35 PHE CB C 38.571 0.3 1 238 35 35 PHE N N 120.383 0.3 1 239 36 36 ASN H H 8.476 0.020 1 240 36 36 ASN C C 176.508 0.3 1 241 36 36 ASN CA C 53.375 0.3 1 242 36 36 ASN CB C 37.416 0.3 1 243 36 36 ASN N N 121.438 0.3 1 244 37 37 LEU H H 8.228 0.020 1 245 37 37 LEU HA H 4.489 0.020 1 246 37 37 LEU HD1 H 0.940 0.020 1 247 37 37 LEU HD2 H 0.940 0.020 1 248 37 37 LEU C C 178.150 0.3 1 249 37 37 LEU CA C 57.441 0.3 1 250 37 37 LEU CB C 41.651 0.3 1 251 37 37 LEU CD1 C 24.004 0.3 1 252 37 37 LEU N N 122.694 0.3 1 253 38 38 LEU H H 8.012 0.020 1 254 38 38 LEU HD1 H 0.897 0.020 1 255 38 38 LEU HD2 H 0.897 0.020 1 256 38 38 LEU C C 178.804 0.3 1 257 38 38 LEU CA C 57.487 0.3 1 258 38 38 LEU CB C 39.891 0.3 1 259 38 38 LEU CD1 C 22.940 0.3 1 260 38 38 LEU N N 117.040 0.3 1 261 39 39 MET H H 7.902 0.020 1 262 39 39 MET C C 177.567 0.3 1 263 39 39 MET CA C 57.588 0.3 1 264 39 39 MET CB C 25.261 0.3 1 265 39 39 MET N N 116.379 0.3 1 266 40 40 THR H H 7.792 0.020 1 267 40 40 THR C C 175.922 0.3 1 268 40 40 THR CA C 66.054 0.3 1 269 40 40 THR CB C 68.106 0.3 1 270 40 40 THR N N 115.242 0.3 1 271 41 41 LEU H H 8.003 0.020 1 272 41 41 LEU HD1 H 0.872 0.020 1 273 41 41 LEU HD2 H 0.872 0.020 1 274 41 41 LEU C C 178.626 0.3 1 275 41 41 LEU CA C 57.318 0.3 1 276 41 41 LEU CB C 40.716 0.3 1 277 41 41 LEU CD1 C 22.858 0.3 1 278 41 41 LEU N N 119.827 0.3 1 279 42 42 ARG H H 7.991 0.020 1 280 42 42 ARG C C 178.416 0.3 1 281 42 42 ARG CA C 58.026 0.3 1 282 42 42 ARG CB C 29.056 0.3 1 283 42 42 ARG N N 117.648 0.3 1 284 43 43 LEU H H 7.774 0.020 1 285 43 43 LEU HA H 4.236 0.020 1 286 43 43 LEU HB2 H 1.895 0.020 1 287 43 43 LEU HB3 H 1.650 0.020 1 288 43 43 LEU HD1 H 0.834 0.020 1 289 43 43 LEU HD2 H 0.834 0.020 1 290 43 43 LEU C C 178.626 0.3 1 291 43 43 LEU CA C 56.442 0.3 1 292 43 43 LEU CB C 41.101 0.3 1 293 43 43 LEU CD1 C 22.592 0.3 1 294 43 43 LEU N N 119.866 0.3 1 295 44 44 TRP H H 8.014 0.020 1 296 44 44 TRP HA H 5.048 0.020 1 297 44 44 TRP HB2 H 3.772 0.020 1 298 44 44 TRP HB3 H 3.772 0.020 1 299 44 44 TRP C C 175.963 0.3 1 300 44 44 TRP CA C 53.755 0.3 1 301 44 44 TRP CB C 34.116 0.3 1 302 44 44 TRP N N 115.324 0.3 1 303 45 45 SER H H 7.812 0.020 1 304 45 45 SER HA H 4.447 0.020 1 305 45 45 SER HB2 H 3.825 0.020 1 306 45 45 SER HB3 H 3.962 0.020 2 307 45 45 SER C C 173.552 0.3 1 308 45 45 SER CA C 57.857 0.3 1 309 45 45 SER CB C 63.816 0.3 1 310 45 45 SER N N 114.208 0.3 1 311 46 46 SER H H 7.736 0.020 1 312 46 46 SER C C 178.731 0.3 1 313 46 46 SER CA C 59.778 0.3 1 314 46 46 SER CB C 64.476 0.3 1 315 46 46 SER N N 122.758 0.3 1 stop_ save_