data_34154 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of HER2 TM domain dimer in DPC micelles ; _BMRB_accession_number 34154 _BMRB_flat_file_name bmr34154.str _Entry_type original _Submission_date 2017-06-26 _Accession_date 2017-06-26 _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 Mineev K. S. . 2 Arseniev A. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 259 "13C chemical shifts" 202 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-22 update BMRB 'update entry citation' 2017-11-17 original author 'original release' stop_ _Original_release_date 2017-11-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR relaxation parameters of methyl groups as a tool to map the interfaces of helix-helix interactions in membrane proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29063258 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lesovoy D. M. . 2 Mineev K. S. . 3 Bragin P. E. . 4 Bocharova O. V. . 5 Bocharov E. V. . 6 Arseniev A. S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 69 _Journal_issue 3 _Journal_ASTM JBNME9 _Journal_ISSN 1573-5001 _Journal_CSD 0800 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 165 _Page_last 179 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Receptor tyrosine-protein kinase erbB-2 (E.C.2.7.10.1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $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 4734.805 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GCPAEQRASPLTSIISAVVG ILLVVVLGVVFGILIKRRQQ KIRK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 PRO 4 ALA 5 GLU 6 GLN 7 ARG 8 ALA 9 SER 10 PRO 11 LEU 12 THR 13 SER 14 ILE 15 ILE 16 SER 17 ALA 18 VAL 19 VAL 20 GLY 21 ILE 22 LEU 23 LEU 24 VAL 25 VAL 26 VAL 27 LEU 28 GLY 29 VAL 30 VAL 31 PHE 32 GLY 33 ILE 34 LEU 35 ILE 36 LYS 37 ARG 38 ARG 39 GLN 40 GLN 41 LYS 42 ILE 43 ARG 44 LYS 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 Human 9606 Eukaryota Metazoa Homo sapiens 'ERBB2, HER2, MLN19, NEU, NGL' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details ; 2.5 mM [U-100% 13C; U-100% 15N] HER2TM, 2.5 mM HER2TM, 200 mM [U-99% 2H] DPC, 20 mM potassium phosphate, 0.01 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 200 mM '[U-99% 2H]' $entity_1 2.5 mM 'natural abundance' $entity_1 2.5 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model av600 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_13C-filtered_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered 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 6.0 0.1 pH pressure 1 . Pa temperature 313 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D 13C-filtered NOESY' 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, 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 1 1 GLY HA2 H 3.907 0.020 2 2 1 1 GLY HA3 H 3.907 0.020 2 3 1 1 GLY C C 169.386 0.400 1 4 1 1 GLY CA C 43.020 0.400 1 5 2 2 CYS H H 8.656 0.020 1 6 2 2 CYS HA H 4.796 0.020 1 7 2 2 CYS HB2 H 2.990 0.020 2 8 2 2 CYS HB3 H 2.943 0.020 2 9 2 2 CYS C C 172.511 0.400 1 10 2 2 CYS CA C 56.099 0.400 1 11 2 2 CYS CB C 27.296 0.400 1 12 2 2 CYS N N 120.294 0.400 1 13 3 3 PRO HA H 4.453 0.020 1 14 3 3 PRO HD2 H 3.875 0.020 2 15 3 3 PRO HD3 H 3.797 0.020 2 16 3 3 PRO C C 176.291 0.400 1 17 3 3 PRO CA C 63.382 0.400 1 18 3 3 PRO CD C 50.618 0.400 1 19 3 3 PRO N N 138.718 0.400 1 20 4 4 ALA H H 8.310 0.020 1 21 4 4 ALA HA H 4.313 0.020 1 22 4 4 ALA HB H 1.422 0.020 1 23 4 4 ALA C C 177.529 0.400 1 24 4 4 ALA CA C 52.540 0.400 1 25 4 4 ALA CB C 18.879 0.400 1 26 4 4 ALA N N 123.454 0.400 1 27 5 5 GLU H H 8.213 0.020 1 28 5 5 GLU HA H 4.320 0.020 1 29 5 5 GLU HB2 H 2.125 0.020 2 30 5 5 GLU HB3 H 2.018 0.020 2 31 5 5 GLU HG2 H 2.443 0.020 2 32 5 5 GLU HG3 H 2.443 0.020 2 33 5 5 GLU C C 175.768 0.400 1 34 5 5 GLU CA C 55.894 0.400 1 35 5 5 GLU CB C 29.008 0.400 1 36 5 5 GLU CG C 33.293 0.400 1 37 5 5 GLU N N 118.654 0.400 1 38 6 6 GLN H H 8.253 0.020 1 39 6 6 GLN HA H 4.363 0.020 1 40 6 6 GLN HB2 H 2.008 0.020 2 41 6 6 GLN HB3 H 2.125 0.020 2 42 6 6 GLN HG2 H 2.390 0.020 2 43 6 6 GLN HG3 H 2.390 0.020 2 44 6 6 GLN C C 175.433 0.400 1 45 6 6 GLN CA C 55.584 0.400 1 46 6 6 GLN CB C 29.236 0.400 1 47 6 6 GLN CG C 33.608 0.400 1 48 6 6 GLN N N 121.120 0.400 1 49 7 7 ARG H H 8.260 0.020 1 50 7 7 ARG HA H 4.410 0.020 1 51 7 7 ARG HB2 H 1.900 0.020 2 52 7 7 ARG HB3 H 1.900 0.020 2 53 7 7 ARG HG3 H 1.664 0.020 2 54 7 7 ARG HD2 H 3.239 0.020 2 55 7 7 ARG HD3 H 3.239 0.020 2 56 7 7 ARG HE H 7.339 0.020 1 57 7 7 ARG C C 175.351 0.400 1 58 7 7 ARG CA C 55.662 0.400 1 59 7 7 ARG CB C 30.630 0.400 1 60 7 7 ARG CG C 26.815 0.400 1 61 7 7 ARG CD C 43.103 0.400 1 62 7 7 ARG N N 122.058 0.400 1 63 7 7 ARG NE N 85.019 0.400 1 64 8 8 ALA H H 8.311 0.020 1 65 8 8 ALA HA H 4.377 0.020 1 66 8 8 ALA HB H 1.417 0.020 1 67 8 8 ALA C C 176.989 0.400 1 68 8 8 ALA CA C 51.834 0.400 1 69 8 8 ALA CB C 19.344 0.400 1 70 8 8 ALA N N 124.814 0.400 1 71 9 9 SER H H 8.427 0.020 1 72 9 9 SER HA H 4.812 0.020 1 73 9 9 SER HB2 H 4.035 0.020 2 74 9 9 SER HB3 H 3.903 0.020 2 75 9 9 SER C C 173.663 0.400 1 76 9 9 SER CA C 56.065 0.400 1 77 9 9 SER CB C 63.495 0.400 1 78 9 9 SER N N 116.182 0.400 1 79 10 10 PRO HA H 4.581 0.020 1 80 10 10 PRO HB2 H 1.999 0.020 2 81 10 10 PRO HB3 H 2.390 0.020 2 82 10 10 PRO HG2 H 2.067 0.020 2 83 10 10 PRO HG3 H 2.067 0.020 2 84 10 10 PRO HD2 H 3.916 0.020 2 85 10 10 PRO HD3 H 3.916 0.020 2 86 10 10 PRO C C 177.029 0.400 1 87 10 10 PRO CA C 63.915 0.400 1 88 10 10 PRO CB C 31.770 0.400 1 89 10 10 PRO CG C 27.093 0.400 1 90 10 10 PRO CD C 50.482 0.400 1 91 10 10 PRO N N 137.920 0.400 1 92 11 11 LEU H H 8.321 0.020 1 93 11 11 LEU HA H 4.223 0.020 1 94 11 11 LEU HB2 H 1.778 0.020 2 95 11 11 LEU HB3 H 1.695 0.020 2 96 11 11 LEU HG H 1.709 0.020 1 97 11 11 LEU HD1 H 0.946 0.020 2 98 11 11 LEU HD2 H 0.999 0.020 2 99 11 11 LEU C C 177.489 0.400 1 100 11 11 LEU CA C 56.864 0.400 1 101 11 11 LEU CB C 41.604 0.400 1 102 11 11 LEU CG C 27.042 0.400 1 103 11 11 LEU CD1 C 24.087 0.400 2 104 11 11 LEU CD2 C 24.473 0.400 2 105 11 11 LEU N N 118.891 0.400 1 106 12 12 THR H H 7.963 0.020 1 107 12 12 THR HA H 3.990 0.020 1 108 12 12 THR HB H 4.338 0.020 1 109 12 12 THR HG2 H 1.288 0.020 1 110 12 12 THR C C 176.224 0.400 1 111 12 12 THR CA C 65.246 0.400 1 112 12 12 THR CB C 68.242 0.400 1 113 12 12 THR CG2 C 22.087 0.400 1 114 12 12 THR N N 112.158 0.400 1 115 13 13 SER H H 8.051 0.020 1 116 13 13 SER HA H 4.376 0.020 1 117 13 13 SER HB2 H 4.063 0.020 2 118 13 13 SER HB3 H 3.926 0.020 2 119 13 13 SER C C 174.809 0.400 1 120 13 13 SER CA C 60.977 0.400 1 121 13 13 SER CB C 62.974 0.400 1 122 13 13 SER N N 118.428 0.400 1 123 14 14 ILE H H 8.083 0.020 1 124 14 14 ILE HA H 3.886 0.020 1 125 14 14 ILE HB H 2.017 0.020 1 126 14 14 ILE HG12 H 1.129 0.020 1 127 14 14 ILE HG13 H 1.780 0.020 1 128 14 14 ILE HG2 H 0.961 0.020 1 129 14 14 ILE HD1 H 0.919 0.020 1 130 14 14 ILE C C 176.659 0.400 1 131 14 14 ILE CA C 64.191 0.400 1 132 14 14 ILE CB C 37.897 0.400 1 133 14 14 ILE CG1 C 28.907 0.400 1 134 14 14 ILE CG2 C 17.374 0.400 1 135 14 14 ILE CD1 C 13.244 0.400 1 136 14 14 ILE N N 121.325 0.400 1 137 15 15 ILE H H 8.270 0.020 1 138 15 15 ILE HA H 3.650 0.020 1 139 15 15 ILE HB H 1.948 0.020 1 140 15 15 ILE HG12 H 1.173 0.020 1 141 15 15 ILE HG13 H 1.802 0.020 1 142 15 15 ILE HG2 H 0.946 0.020 1 143 15 15 ILE HD1 H 0.900 0.020 1 144 15 15 ILE C C 176.809 0.400 1 145 15 15 ILE CA C 64.862 0.400 1 146 15 15 ILE CB C 37.184 0.400 1 147 15 15 ILE CG1 C 29.115 0.400 1 148 15 15 ILE CG2 C 17.509 0.400 1 149 15 15 ILE CD1 C 12.854 0.400 1 150 15 15 ILE N N 118.591 0.400 1 151 16 16 SER H H 7.972 0.020 1 152 16 16 SER HA H 4.068 0.020 1 153 16 16 SER HB2 H 4.080 0.020 2 154 16 16 SER HB3 H 3.789 0.020 2 155 16 16 SER C C 174.606 0.400 1 156 16 16 SER CA C 62.540 0.400 1 157 16 16 SER CB C 62.790 0.400 1 158 16 16 SER N N 114.636 0.400 1 159 17 17 ALA H H 7.764 0.020 1 160 17 17 ALA HA H 4.071 0.020 1 161 17 17 ALA HB H 1.516 0.020 1 162 17 17 ALA C C 178.053 0.400 1 163 17 17 ALA CA C 55.018 0.400 1 164 17 17 ALA CB C 18.131 0.400 1 165 17 17 ALA N N 122.209 0.400 1 166 18 18 VAL H H 8.140 0.020 1 167 18 18 VAL HA H 3.544 0.020 1 168 18 18 VAL HB H 2.254 0.020 1 169 18 18 VAL HG1 H 0.920 0.020 2 170 18 18 VAL HG2 H 1.083 0.020 2 171 18 18 VAL C C 176.885 0.400 1 172 18 18 VAL CA C 66.843 0.400 1 173 18 18 VAL CB C 31.228 0.400 1 174 18 18 VAL CG1 C 21.093 0.400 2 175 18 18 VAL CG2 C 22.954 0.400 2 176 18 18 VAL N N 116.289 0.400 1 177 19 19 VAL H H 8.369 0.020 1 178 19 19 VAL HA H 3.510 0.020 1 179 19 19 VAL HB H 2.196 0.020 1 180 19 19 VAL HG1 H 0.914 0.020 2 181 19 19 VAL HG2 H 1.055 0.020 2 182 19 19 VAL C C 176.916 0.400 1 183 19 19 VAL CA C 66.974 0.400 1 184 19 19 VAL CB C 30.836 0.400 1 185 19 19 VAL CG1 C 21.320 0.400 2 186 19 19 VAL CG2 C 23.260 0.400 2 187 19 19 VAL N N 118.058 0.400 1 188 20 20 GLY H H 8.345 0.020 1 189 20 20 GLY HA2 H 3.652 0.020 2 190 20 20 GLY HA3 H 3.600 0.020 2 191 20 20 GLY C C 173.812 0.400 1 192 20 20 GLY CA C 47.669 0.400 1 193 20 20 GLY N N 105.940 0.400 1 194 21 21 ILE H H 8.286 0.020 1 195 21 21 ILE HA H 3.677 0.020 1 196 21 21 ILE HB H 1.995 0.020 1 197 21 21 ILE HG12 H 1.054 0.020 1 198 21 21 ILE HG13 H 1.891 0.020 1 199 21 21 ILE HG2 H 0.852 0.020 1 200 21 21 ILE HD1 H 0.808 0.020 1 201 21 21 ILE C C 176.883 0.400 1 202 21 21 ILE CA C 64.806 0.400 1 203 21 21 ILE CB C 37.259 0.400 1 204 21 21 ILE CG1 C 29.311 0.400 1 205 21 21 ILE CG2 C 16.896 0.400 1 206 21 21 ILE CD1 C 12.771 0.400 1 207 21 21 ILE N N 119.905 0.400 1 208 22 22 LEU H H 8.232 0.020 1 209 22 22 LEU HA H 3.937 0.020 1 210 22 22 LEU HB2 H 1.901 0.020 2 211 22 22 LEU HB3 H 1.562 0.020 2 212 22 22 LEU HG H 1.847 0.020 1 213 22 22 LEU HD1 H 0.815 0.020 2 214 22 22 LEU HD2 H 0.791 0.020 2 215 22 22 LEU C C 177.978 0.400 1 216 22 22 LEU CA C 57.998 0.400 1 217 22 22 LEU CB C 41.264 0.400 1 218 22 22 LEU CG C 26.454 0.400 1 219 22 22 LEU CD1 C 24.567 0.400 2 220 22 22 LEU CD2 C 23.043 0.400 2 221 22 22 LEU N N 118.943 0.400 1 222 23 23 LEU H H 8.443 0.020 1 223 23 23 LEU HA H 3.937 0.020 1 224 23 23 LEU HB2 H 1.919 0.020 2 225 23 23 LEU HB3 H 1.613 0.020 2 226 23 23 LEU HG H 1.829 0.020 1 227 23 23 LEU HD1 H 0.840 0.020 2 228 23 23 LEU HD2 H 0.803 0.020 2 229 23 23 LEU C C 177.925 0.400 1 230 23 23 LEU CA C 58.081 0.400 1 231 23 23 LEU CB C 41.408 0.400 1 232 23 23 LEU CG C 26.516 0.400 1 233 23 23 LEU CD1 C 24.527 0.400 2 234 23 23 LEU CD2 C 23.340 0.400 2 235 23 23 LEU N N 117.660 0.400 1 236 24 24 VAL H H 7.928 0.020 1 237 24 24 VAL HA H 3.518 0.020 1 238 24 24 VAL HB H 2.314 0.020 1 239 24 24 VAL HG1 H 0.882 0.020 2 240 24 24 VAL HG2 H 1.039 0.020 2 241 24 24 VAL C C 177.099 0.400 1 242 24 24 VAL CA C 67.154 0.400 1 243 24 24 VAL CB C 30.807 0.400 1 244 24 24 VAL CG1 C 21.131 0.400 2 245 24 24 VAL CG2 C 22.964 0.400 2 246 24 24 VAL N N 118.074 0.400 1 247 25 25 VAL H H 8.209 0.020 1 248 25 25 VAL HA H 3.558 0.020 1 249 25 25 VAL HB H 2.298 0.020 1 250 25 25 VAL HG1 H 0.860 0.020 2 251 25 25 VAL HG2 H 1.017 0.020 2 252 25 25 VAL C C 177.089 0.400 1 253 25 25 VAL CA C 67.067 0.400 1 254 25 25 VAL CB C 30.818 0.400 1 255 25 25 VAL CG1 C 20.920 0.400 2 256 25 25 VAL CG2 C 22.682 0.400 2 257 25 25 VAL N N 118.793 0.400 1 258 26 26 VAL H H 8.519 0.020 1 259 26 26 VAL HA H 3.471 0.020 1 260 26 26 VAL HB H 2.223 0.020 1 261 26 26 VAL HG1 H 0.871 0.020 2 262 26 26 VAL HG2 H 1.033 0.020 2 263 26 26 VAL C C 177.303 0.400 1 264 26 26 VAL CA C 67.399 0.400 1 265 26 26 VAL CB C 31.002 0.400 1 266 26 26 VAL CG1 C 20.929 0.400 2 267 26 26 VAL CG2 C 22.874 0.400 2 268 26 26 VAL N N 118.174 0.400 1 269 27 27 LEU H H 8.534 0.020 1 270 27 27 LEU HA H 3.933 0.020 1 271 27 27 LEU HB2 H 1.977 0.020 2 272 27 27 LEU HB3 H 1.377 0.020 2 273 27 27 LEU HG H 1.883 0.020 1 274 27 27 LEU HD1 H 0.818 0.020 2 275 27 27 LEU HD2 H 0.807 0.020 2 276 27 27 LEU C C 178.417 0.400 1 277 27 27 LEU CA C 57.877 0.400 1 278 27 27 LEU CB C 41.007 0.400 1 279 27 27 LEU CG C 26.604 0.400 1 280 27 27 LEU CD1 C 24.860 0.400 2 281 27 27 LEU CD2 C 22.723 0.400 2 282 27 27 LEU N N 118.251 0.400 1 283 28 28 GLY H H 8.765 0.020 1 284 28 28 GLY HA2 H 3.757 0.020 2 285 28 28 GLY HA3 H 3.663 0.020 2 286 28 28 GLY C C 174.829 0.400 1 287 28 28 GLY CA C 47.502 0.400 1 288 28 28 GLY N N 107.034 0.400 1 289 29 29 VAL H H 8.525 0.020 1 290 29 29 VAL HA H 3.702 0.020 1 291 29 29 VAL HB H 2.365 0.020 1 292 29 29 VAL HG1 H 0.959 0.020 2 293 29 29 VAL HG2 H 1.110 0.020 2 294 29 29 VAL C C 177.459 0.400 1 295 29 29 VAL CA C 66.877 0.400 1 296 29 29 VAL CB C 31.116 0.400 1 297 29 29 VAL CG1 C 21.521 0.400 2 298 29 29 VAL CG2 C 23.113 0.400 2 299 29 29 VAL N N 121.454 0.400 1 300 30 30 VAL H H 8.507 0.020 1 301 30 30 VAL HA H 3.514 0.020 1 302 30 30 VAL HB H 2.240 0.020 1 303 30 30 VAL HG1 H 0.824 0.020 2 304 30 30 VAL HG2 H 1.067 0.020 2 305 30 30 VAL C C 177.289 0.400 1 306 30 30 VAL CA C 67.395 0.400 1 307 30 30 VAL CB C 31.001 0.400 1 308 30 30 VAL CG1 C 21.110 0.400 2 309 30 30 VAL CG2 C 23.048 0.400 2 310 30 30 VAL N N 119.159 0.400 1 311 31 31 PHE H H 8.944 0.020 1 312 31 31 PHE HA H 4.305 0.020 1 313 31 31 PHE HB2 H 3.274 0.020 2 314 31 31 PHE HB3 H 3.175 0.020 2 315 31 31 PHE HD1 H 7.230 0.020 1 316 31 31 PHE HD2 H 7.230 0.020 1 317 31 31 PHE HE1 H 7.167 0.020 1 318 31 31 PHE HE2 H 7.167 0.020 1 319 31 31 PHE HZ H 7.116 0.020 1 320 31 31 PHE C C 177.278 0.400 1 321 31 31 PHE CA C 61.135 0.400 1 322 31 31 PHE CB C 38.319 0.400 1 323 31 31 PHE CD1 C 130.960 0.400 3 324 31 31 PHE CE1 C 130.276 0.400 3 325 31 31 PHE CZ C 128.630 0.400 1 326 31 31 PHE N N 117.767 0.400 1 327 32 32 GLY H H 8.751 0.020 1 328 32 32 GLY HA2 H 3.755 0.020 2 329 32 32 GLY HA3 H 3.755 0.020 2 330 32 32 GLY C C 174.678 0.400 1 331 32 32 GLY CA C 47.464 0.400 1 332 32 32 GLY N N 106.786 0.400 1 333 33 33 ILE H H 8.432 0.020 1 334 33 33 ILE HA H 3.767 0.020 1 335 33 33 ILE HB H 2.119 0.020 1 336 33 33 ILE HG12 H 1.188 0.020 1 337 33 33 ILE HG13 H 1.954 0.020 1 338 33 33 ILE HG2 H 0.917 0.020 1 339 33 33 ILE HD1 H 0.874 0.020 1 340 33 33 ILE C C 177.724 0.400 1 341 33 33 ILE CA C 64.892 0.400 1 342 33 33 ILE CB C 37.685 0.400 1 343 33 33 ILE CG1 C 28.903 0.400 1 344 33 33 ILE CG2 C 17.014 0.400 1 345 33 33 ILE CD1 C 13.638 0.400 1 346 33 33 ILE N N 120.893 0.400 1 347 34 34 LEU H H 8.330 0.020 1 348 34 34 LEU HA H 4.024 0.020 1 349 34 34 LEU HB2 H 2.012 0.020 2 350 34 34 LEU HB3 H 1.563 0.020 2 351 34 34 LEU HG H 1.943 0.020 1 352 34 34 LEU HD1 H 0.881 0.020 2 353 34 34 LEU HD2 H 0.897 0.020 2 354 34 34 LEU C C 179.308 0.400 1 355 34 34 LEU CA C 58.147 0.400 1 356 34 34 LEU CB C 41.499 0.400 1 357 34 34 LEU CG C 26.545 0.400 1 358 34 34 LEU CD1 C 25.594 0.400 2 359 34 34 LEU CD2 C 22.982 0.400 2 360 34 34 LEU N N 119.682 0.400 1 361 35 35 ILE H H 8.573 0.020 1 362 35 35 ILE HA H 3.774 0.020 1 363 35 35 ILE HB H 1.943 0.020 1 364 35 35 ILE HG12 H 1.149 0.020 1 365 35 35 ILE HG13 H 1.591 0.020 1 366 35 35 ILE HG2 H 0.895 0.020 1 367 35 35 ILE HD1 H 0.776 0.020 1 368 35 35 ILE C C 177.939 0.400 1 369 35 35 ILE CA C 63.983 0.400 1 370 35 35 ILE CB C 37.236 0.400 1 371 35 35 ILE CG1 C 28.717 0.400 1 372 35 35 ILE CG2 C 17.478 0.400 1 373 35 35 ILE CD1 C 12.801 0.400 1 374 35 35 ILE N N 118.525 0.400 1 375 36 36 LYS H H 8.002 0.020 1 376 36 36 LYS HA H 4.115 0.020 1 377 36 36 LYS HB3 H 1.979 0.020 2 378 36 36 LYS HG2 H 1.553 0.020 2 379 36 36 LYS HG3 H 1.553 0.020 2 380 36 36 LYS HD3 H 1.731 0.020 2 381 36 36 LYS HE2 H 2.946 0.020 2 382 36 36 LYS HE3 H 2.946 0.020 2 383 36 36 LYS C C 178.612 0.400 1 384 36 36 LYS CA C 58.380 0.400 1 385 36 36 LYS CB C 31.800 0.400 1 386 36 36 LYS CG C 24.730 0.400 1 387 36 36 LYS CD C 28.609 0.400 1 388 36 36 LYS CE C 41.660 0.400 1 389 36 36 LYS N N 120.469 0.400 1 390 37 37 ARG H H 8.237 0.020 1 391 37 37 ARG HA H 4.205 0.020 1 392 37 37 ARG HB2 H 2.028 0.020 2 393 37 37 ARG HB3 H 1.954 0.020 2 394 37 37 ARG HG2 H 1.874 0.020 2 395 37 37 ARG HG3 H 1.762 0.020 2 396 37 37 ARG HD3 H 3.161 0.020 2 397 37 37 ARG HE H 7.652 0.020 1 398 37 37 ARG C C 177.678 0.400 1 399 37 37 ARG CA C 57.754 0.400 1 400 37 37 ARG CB C 30.097 0.400 1 401 37 37 ARG CG C 27.494 0.400 1 402 37 37 ARG CD C 43.380 0.400 1 403 37 37 ARG N N 118.112 0.400 1 404 37 37 ARG NE N 84.444 0.400 1 405 38 38 ARG H H 7.841 0.020 1 406 38 38 ARG HA H 4.242 0.020 1 407 38 38 ARG HB2 H 2.038 0.020 2 408 38 38 ARG HB3 H 1.952 0.020 2 409 38 38 ARG HG2 H 1.813 0.020 2 410 38 38 ARG HG3 H 1.763 0.020 2 411 38 38 ARG HD2 H 3.169 0.020 2 412 38 38 ARG HD3 H 3.210 0.020 2 413 38 38 ARG HE H 7.592 0.020 1 414 38 38 ARG C C 176.886 0.400 1 415 38 38 ARG CA C 57.278 0.400 1 416 38 38 ARG CB C 30.011 0.400 1 417 38 38 ARG CG C 27.197 0.400 1 418 38 38 ARG CD C 43.350 0.400 1 419 38 38 ARG N N 119.105 0.400 1 420 38 38 ARG NE N 84.616 0.400 1 421 39 39 GLN H H 8.005 0.020 1 422 39 39 GLN HA H 4.257 0.020 1 423 39 39 GLN HB2 H 2.147 0.020 2 424 39 39 GLN HB3 H 2.085 0.020 2 425 39 39 GLN HG2 H 2.538 0.020 2 426 39 39 GLN HG3 H 2.455 0.020 2 427 39 39 GLN HE21 H 7.479 0.020 2 428 39 39 GLN HE22 H 6.896 0.020 2 429 39 39 GLN C C 176.246 0.400 1 430 39 39 GLN CA C 56.410 0.400 1 431 39 39 GLN CB C 29.128 0.400 1 432 39 39 GLN CG C 33.769 0.400 1 433 39 39 GLN N N 118.566 0.400 1 434 40 40 GLN H H 8.009 0.020 1 435 40 40 GLN HA H 4.343 0.020 1 436 40 40 GLN HB2 H 2.164 0.020 2 437 40 40 GLN HB3 H 2.164 0.020 2 438 40 40 GLN HG2 H 2.424 0.020 2 439 40 40 GLN HG3 H 2.424 0.020 2 440 40 40 GLN HE21 H 7.479 0.020 2 441 40 40 GLN HE22 H 6.881 0.020 2 442 40 40 GLN C C 175.703 0.400 1 443 40 40 GLN CA C 56.180 0.400 1 444 40 40 GLN CB C 28.868 0.400 1 445 40 40 GLN CG C 33.678 0.400 1 446 40 40 GLN N N 119.548 0.400 1 447 41 41 LYS H H 8.080 0.020 1 448 41 41 LYS HA H 4.300 0.020 1 449 41 41 LYS HB2 H 1.817 0.020 2 450 41 41 LYS HB3 H 1.882 0.020 2 451 41 41 LYS HG3 H 1.439 0.020 2 452 41 41 LYS HD2 H 1.698 0.020 2 453 41 41 LYS HD3 H 1.698 0.020 2 454 41 41 LYS HE2 H 3.022 0.020 2 455 41 41 LYS HE3 H 3.022 0.020 2 456 41 41 LYS C C 176.110 0.400 1 457 41 41 LYS CA C 56.099 0.400 1 458 41 41 LYS CB C 32.683 0.400 1 459 41 41 LYS CG C 24.480 0.400 1 460 41 41 LYS CD C 28.879 0.400 1 461 41 41 LYS CE C 41.952 0.400 1 462 41 41 LYS N N 121.404 0.400 1 463 42 42 ILE H H 7.999 0.020 1 464 42 42 ILE HA H 4.178 0.020 1 465 42 42 ILE HB H 1.908 0.020 1 466 42 42 ILE HG12 H 1.239 0.020 1 467 42 42 ILE HG13 H 1.519 0.020 1 468 42 42 ILE HG2 H 0.931 0.020 1 469 42 42 ILE HD1 H 0.892 0.020 1 470 42 42 ILE C C 175.498 0.400 1 471 42 42 ILE CA C 60.966 0.400 1 472 42 42 ILE CB C 38.391 0.400 1 473 42 42 ILE CG1 C 27.088 0.400 1 474 42 42 ILE CG2 C 17.247 0.400 1 475 42 42 ILE CD1 C 12.599 0.400 1 476 42 42 ILE N N 121.177 0.400 1 477 43 43 ARG H H 8.235 0.020 1 478 43 43 ARG HA H 4.356 0.020 1 479 43 43 ARG HB2 H 1.896 0.020 2 480 43 43 ARG HB3 H 1.787 0.020 2 481 43 43 ARG HG2 H 1.669 0.020 2 482 43 43 ARG HG3 H 1.688 0.020 2 483 43 43 ARG HD2 H 3.234 0.020 2 484 43 43 ARG HD3 H 3.234 0.020 2 485 43 43 ARG HE H 7.227 0.020 1 486 43 43 ARG C C 174.735 0.400 1 487 43 43 ARG CA C 55.658 0.400 1 488 43 43 ARG CB C 30.683 0.400 1 489 43 43 ARG CG C 26.890 0.400 1 490 43 43 ARG CD C 43.106 0.400 1 491 43 43 ARG N N 125.407 0.400 1 492 43 43 ARG NE N 85.192 0.400 1 493 44 44 LYS H H 7.987 0.020 1 494 44 44 LYS HA H 4.204 0.020 1 495 44 44 LYS HB2 H 1.846 0.020 2 496 44 44 LYS HB3 H 1.752 0.020 2 497 44 44 LYS HG2 H 1.513 0.020 2 498 44 44 LYS HD2 H 1.725 0.020 2 499 44 44 LYS HD3 H 1.725 0.020 2 500 44 44 LYS HE2 H 3.005 0.020 2 501 44 44 LYS HE3 H 3.005 0.020 2 502 44 44 LYS C C 180.259 0.400 1 503 44 44 LYS CA C 57.120 0.400 1 504 44 44 LYS CB C 33.351 0.400 1 505 44 44 LYS CG C 24.512 0.400 1 506 44 44 LYS CD C 28.802 0.400 1 507 44 44 LYS CE C 41.659 0.400 1 508 44 44 LYS N N 127.662 0.400 1 stop_ save_