data_25729 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of EGFR transmembrane and juxtamembrane domains in DPC micelles ; _BMRB_accession_number 25729 _BMRB_flat_file_name bmr25729.str _Entry_type original _Submission_date 2015-07-27 _Accession_date 2015-07-27 _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 Konstantin . . 2 Bocharov Eduard . . 3 Bocharova Olga . . 4 Arseniev Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 327 "13C chemical shifts" 246 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2015-10-12 original author 'original release' stop_ _Original_release_date 2015-10-12 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Membrane Mimetic Affects the Spatial Structure and Mobility of EGFR Transmembrane and Juxtamembrane Domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26440883 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin . . 2 Panova Stanislava V. . 3 Bocharov Eduard . . 4 Bocharov Olga . . 5 Arseniev Alexander . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6295 _Page_last 6298 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EGFR transmembrane and juxtamembrane domains' _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 EGFR _Molecular_mass 5979.388 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; GSCKIPSIATGMVGALLLLL VVALGIGLFMRRRHIVRKRT LRRLLQERELVEGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 39 GLY 2 40 SER 3 41 CYS 4 42 LYS 5 43 ILE 6 44 PRO 7 45 SER 8 46 ILE 9 47 ALA 10 48 THR 11 49 GLY 12 50 MET 13 51 VAL 14 52 GLY 15 53 ALA 16 54 LEU 17 55 LEU 18 56 LEU 19 57 LEU 20 58 LEU 21 59 VAL 22 60 VAL 23 61 ALA 24 62 LEU 25 63 GLY 26 64 ILE 27 65 GLY 28 66 LEU 29 67 PHE 30 68 MET 31 69 ARG 32 70 ARG 33 71 ARG 34 72 HIS 35 73 ILE 36 74 VAL 37 75 ARG 38 76 LYS 39 77 ARG 40 78 THR 41 79 LEU 42 80 ARG 43 81 ARG 44 82 LEU 45 83 LEU 46 84 GLN 47 85 GLU 48 86 ARG 49 87 GLU 50 88 LEU 51 89 VAL 52 90 GLU 53 91 GLY 54 92 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P00533 'EGFR human' . . . . . 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 . pGEMEX-1 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 0.3 mM '[U-100% 13C; U-100% 15N]' TCEP 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_HSQC-NOESY-HSQC_CN_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC-NOESY-HSQC CN' _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' 25 . mM pH 5.8 . pH pressure 1 . atm temperature 314 . 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 0.00 na indirect . . . 0.251449530 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_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HCCH-TOCSY' '3D HNCA' '3D 1H-15N NOESY' '3D HNCO' 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 40 2 SER HA H 4.519 0.000 1 2 40 2 SER HB2 H 3.866 0.000 1 3 40 2 SER HB3 H 3.866 0.000 1 4 40 2 SER C C 173.575 0.000 1 5 40 2 SER CA C 57.827 0.000 1 6 40 2 SER CB C 63.565 0.000 1 7 41 3 CYS H H 8.537 0.000 1 8 41 3 CYS HA H 4.515 0.000 1 9 41 3 CYS HB2 H 2.917 0.000 1 10 41 3 CYS HB3 H 2.917 0.000 1 11 41 3 CYS C C 173.381 0.000 1 12 41 3 CYS CA C 57.990 0.000 1 13 41 3 CYS CB C 27.624 0.000 1 14 41 3 CYS N N 121.304 0.000 1 15 42 4 LYS H H 8.523 0.000 1 16 42 4 LYS HA H 4.331 0.000 1 17 42 4 LYS HB2 H 1.810 0.000 2 18 42 4 LYS HB3 H 1.742 0.000 2 19 42 4 LYS HG2 H 1.396 0.000 1 20 42 4 LYS HG3 H 1.396 0.000 1 21 42 4 LYS HD2 H 1.665 0.000 1 22 42 4 LYS HD3 H 1.665 0.000 1 23 42 4 LYS HE2 H 2.982 0.000 1 24 42 4 LYS HE3 H 2.982 0.000 1 25 42 4 LYS C C 174.995 0.000 1 26 42 4 LYS CA C 55.674 0.000 1 27 42 4 LYS CB C 32.667 0.000 1 28 42 4 LYS CG C 24.290 0.000 1 29 42 4 LYS CD C 28.488 0.000 1 30 42 4 LYS CE C 41.604 0.000 1 31 42 4 LYS N N 124.412 0.000 1 32 43 5 ILE H H 8.068 0.000 1 33 43 5 ILE HA H 4.315 0.000 1 34 43 5 ILE HB H 1.916 0.000 1 35 43 5 ILE HG12 H 1.582 0.000 2 36 43 5 ILE HG13 H 1.167 0.000 2 37 43 5 ILE HG2 H 0.950 0.000 1 38 43 5 ILE HD1 H 0.857 0.000 1 39 43 5 ILE CA C 58.346 0.000 1 40 43 5 ILE CB C 37.839 0.000 1 41 43 5 ILE CG1 C 27.153 0.000 1 42 43 5 ILE CG2 C 17.023 0.000 1 43 43 5 ILE CD1 C 12.263 0.000 1 44 43 5 ILE N N 121.536 0.000 1 45 44 6 PRO HA H 4.476 0.000 1 46 44 6 PRO HB2 H 2.394 0.000 2 47 44 6 PRO HB3 H 1.915 0.000 2 48 44 6 PRO HG2 H 1.976 0.000 1 49 44 6 PRO HG3 H 1.976 0.000 1 50 44 6 PRO HD2 H 3.958 0.000 2 51 44 6 PRO HD3 H 3.555 0.000 2 52 44 6 PRO C C 175.819 0.000 1 53 44 6 PRO CA C 62.849 0.000 1 54 44 6 PRO CB C 31.778 0.000 1 55 44 6 PRO CG C 26.981 0.000 1 56 44 6 PRO CD C 50.199 0.000 1 57 45 7 SER H H 8.273 0.000 1 58 45 7 SER HA H 4.375 0.000 1 59 45 7 SER HB2 H 3.931 0.000 1 60 45 7 SER HB3 H 3.931 0.000 1 61 45 7 SER C C 174.800 0.000 1 62 45 7 SER CA C 58.883 0.000 1 63 45 7 SER CB C 63.066 0.000 1 64 45 7 SER N N 115.182 0.000 1 65 46 8 ILE H H 8.160 0.000 1 66 46 8 ILE HA H 4.109 0.000 1 67 46 8 ILE HB H 1.928 0.000 1 68 46 8 ILE HG12 H 1.554 0.000 2 69 46 8 ILE HG13 H 1.219 0.000 2 70 46 8 ILE HG2 H 0.912 0.000 1 71 46 8 ILE HD1 H 0.881 0.000 1 72 46 8 ILE C C 174.926 0.000 1 73 46 8 ILE CA C 61.639 0.000 1 74 46 8 ILE CB C 38.101 0.000 1 75 46 8 ILE CG1 C 27.584 0.000 1 76 46 8 ILE CG2 C 17.316 0.000 1 77 46 8 ILE CD1 C 13.248 0.000 1 78 46 8 ILE N N 120.326 0.000 1 79 47 9 ALA H H 8.081 0.000 1 80 47 9 ALA HA H 4.253 0.000 1 81 47 9 ALA HB H 1.419 0.000 1 82 47 9 ALA C C 176.666 0.000 1 83 47 9 ALA CA C 52.860 0.000 1 84 47 9 ALA CB C 18.600 0.000 1 85 47 9 ALA N N 123.385 0.000 1 86 48 10 THR H H 7.774 0.000 1 87 48 10 THR HA H 4.022 0.000 1 88 48 10 THR HB H 4.244 0.000 1 89 48 10 THR HG2 H 1.210 0.000 1 90 48 10 THR C C 175.201 0.000 1 91 48 10 THR CA C 63.783 0.000 1 92 48 10 THR CB C 68.435 0.000 1 93 48 10 THR CG2 C 21.833 0.000 1 94 48 10 THR N N 111.397 0.000 1 95 49 11 GLY H H 8.451 0.000 1 96 49 11 GLY HA2 H 3.862 0.000 1 97 49 11 GLY HA3 H 3.862 0.000 1 98 49 11 GLY C C 173.850 0.000 1 99 49 11 GLY CA C 46.181 0.000 1 100 49 11 GLY N N 108.834 0.000 1 101 50 12 MET H H 8.381 0.000 1 102 50 12 MET HA H 4.183 0.000 1 103 50 12 MET HB2 H 2.219 0.000 2 104 50 12 MET HB3 H 2.038 0.000 2 105 50 12 MET HG2 H 2.647 0.000 2 106 50 12 MET HG3 H 2.512 0.000 2 107 50 12 MET HE H 2.037 0.000 1 108 50 12 MET C C 176.826 0.000 1 109 50 12 MET CA C 58.019 0.000 1 110 50 12 MET CB C 32.346 0.000 1 111 50 12 MET CG C 32.330 0.000 1 112 50 12 MET CE C 16.871 0.000 1 113 50 12 MET N N 119.573 0.000 1 114 51 13 VAL H H 8.049 0.000 1 115 51 13 VAL HA H 3.562 0.000 1 116 51 13 VAL HB H 2.191 0.000 1 117 51 13 VAL HG1 H 1.061 0.000 2 118 51 13 VAL HG2 H 0.919 0.000 2 119 51 13 VAL C C 176.895 0.000 1 120 51 13 VAL CA C 66.560 0.000 1 121 51 13 VAL CB C 30.602 0.000 1 122 51 13 VAL CG1 C 22.949 0.000 1 123 51 13 VAL CG2 C 21.182 0.000 1 124 51 13 VAL N N 117.883 0.000 1 125 52 14 GLY H H 8.153 0.000 1 126 52 14 GLY HA2 H 3.633 0.000 1 127 52 14 GLY HA3 H 3.633 0.000 1 128 52 14 GLY C C 173.610 0.000 1 129 52 14 GLY CA C 47.209 0.000 1 130 52 14 GLY N N 105.810 0.000 1 131 53 15 ALA H H 8.028 0.000 1 132 53 15 ALA HA H 3.939 0.000 1 133 53 15 ALA HB H 1.439 0.000 1 134 53 15 ALA C C 177.811 0.000 1 135 53 15 ALA CA C 54.878 0.000 1 136 53 15 ALA CB C 17.801 0.000 1 137 53 15 ALA N N 121.783 0.000 1 138 54 16 LEU H H 7.949 0.000 1 139 54 16 LEU HA H 3.976 0.000 1 140 54 16 LEU HB2 H 1.810 0.000 2 141 54 16 LEU HB3 H 1.666 0.000 2 142 54 16 LEU HG H 1.797 0.000 1 143 54 16 LEU HD1 H 0.869 0.000 2 144 54 16 LEU HD2 H 0.825 0.000 2 145 54 16 LEU C C 177.570 0.000 1 146 54 16 LEU CA C 57.491 0.000 1 147 54 16 LEU CB C 41.040 0.000 1 148 54 16 LEU CG C 26.592 0.000 1 149 54 16 LEU CD1 C 24.190 0.000 1 150 54 16 LEU CD2 C 23.731 0.000 1 151 54 16 LEU N N 116.652 0.000 1 152 55 17 LEU H H 8.214 0.000 1 153 55 17 LEU HA H 3.973 0.000 1 154 55 17 LEU HB2 H 1.833 0.000 2 155 55 17 LEU HB3 H 1.544 0.000 2 156 55 17 LEU HG H 1.814 0.000 1 157 55 17 LEU HD1 H 0.830 0.000 2 158 55 17 LEU HD2 H 0.794 0.000 2 159 55 17 LEU C C 177.559 0.000 1 160 55 17 LEU CA C 57.607 0.000 1 161 55 17 LEU CB C 41.063 0.000 1 162 55 17 LEU CG C 26.462 0.000 1 163 55 17 LEU CD1 C 24.519 0.000 1 164 55 17 LEU CD2 C 23.199 0.000 1 165 55 17 LEU N N 117.915 0.000 1 166 56 18 LEU H H 8.058 0.000 1 167 56 18 LEU HA H 3.926 0.000 1 168 56 18 LEU HB2 H 1.669 0.000 2 169 56 18 LEU HB3 H 1.750 0.000 2 170 56 18 LEU HG H 1.746 0.000 1 171 56 18 LEU HD1 H 0.815 0.000 2 172 56 18 LEU HD2 H 0.793 0.000 2 173 56 18 LEU C C 177.479 0.000 1 174 56 18 LEU CA C 57.796 0.000 1 175 56 18 LEU CB C 41.008 0.000 1 176 56 18 LEU CG C 26.656 0.000 1 177 56 18 LEU CD1 C 23.731 0.000 1 178 56 18 LEU CD2 C 24.142 0.000 1 179 56 18 LEU N N 118.132 0.000 1 180 57 19 LEU H H 8.111 0.000 1 181 57 19 LEU HA H 3.855 0.000 1 182 57 19 LEU HB2 H 1.795 0.000 2 183 57 19 LEU HB3 H 1.680 0.000 2 184 57 19 LEU HG H 1.757 0.000 1 185 57 19 LEU HD1 H 0.779 0.000 2 186 57 19 LEU HD2 H 0.817 0.000 2 187 57 19 LEU C C 177.536 0.000 1 188 57 19 LEU CA C 57.934 0.000 1 189 57 19 LEU CB C 40.994 0.000 1 190 57 19 LEU CG C 26.537 0.000 1 191 57 19 LEU CD1 C 23.570 0.000 1 192 57 19 LEU CD2 C 23.934 0.000 1 193 57 19 LEU N N 118.105 0.000 1 194 58 20 LEU H H 8.194 0.000 1 195 58 20 LEU HA H 3.951 0.000 1 196 58 20 LEU HB2 H 1.804 0.000 2 197 58 20 LEU HB3 H 1.680 0.000 2 198 58 20 LEU HG H 1.778 0.000 1 199 58 20 LEU HD1 H 0.778 0.000 2 200 58 20 LEU HD2 H 0.815 0.000 2 201 58 20 LEU C C 177.593 0.000 1 202 58 20 LEU CA C 57.717 0.000 1 203 58 20 LEU CB C 41.086 0.000 1 204 58 20 LEU CG C 26.425 0.000 1 205 58 20 LEU CD1 C 23.451 0.000 1 206 58 20 LEU CD2 C 24.113 0.000 1 207 58 20 LEU N N 118.189 0.000 1 208 59 21 VAL H H 8.195 0.000 1 209 59 21 VAL HA H 3.518 0.000 1 210 59 21 VAL HB H 2.250 0.000 1 211 59 21 VAL HG1 H 1.014 0.000 2 212 59 21 VAL HG2 H 0.860 0.000 2 213 59 21 VAL C C 177.055 0.000 1 214 59 21 VAL CA C 66.734 0.000 1 215 59 21 VAL CB C 30.673 0.000 1 216 59 21 VAL CG1 C 22.525 0.000 1 217 59 21 VAL CG2 C 20.890 0.000 1 218 59 21 VAL N N 117.975 0.000 1 219 60 22 VAL H H 8.294 0.000 1 220 60 22 VAL HA H 3.516 0.000 1 221 60 22 VAL HB H 2.200 0.000 1 222 60 22 VAL HG1 H 0.968 0.000 2 223 60 22 VAL HG2 H 0.842 0.000 2 224 60 22 VAL C C 176.712 0.000 1 225 60 22 VAL CA C 66.691 0.000 1 226 60 22 VAL CB C 30.615 0.000 1 227 60 22 VAL CG1 C 22.670 0.000 1 228 60 22 VAL CG2 C 20.949 0.000 1 229 60 22 VAL N N 119.320 0.000 1 230 61 23 ALA H H 8.645 0.000 1 231 61 23 ALA HA H 3.903 0.000 1 232 61 23 ALA HB H 1.429 0.000 1 233 61 23 ALA C C 178.692 0.000 1 234 61 23 ALA CA C 55.266 0.000 1 235 61 23 ALA CB C 17.507 0.000 1 236 61 23 ALA N N 121.465 0.000 1 237 62 24 LEU H H 8.513 0.000 1 238 62 24 LEU HA H 3.990 0.000 1 239 62 24 LEU HB2 H 1.866 0.000 2 240 62 24 LEU HB3 H 1.571 0.000 2 241 62 24 LEU HG H 1.808 0.000 1 242 62 24 LEU HD1 H 0.849 0.000 2 243 62 24 LEU HD2 H 0.835 0.000 2 244 62 24 LEU C C 178.280 0.000 1 245 62 24 LEU CA C 57.597 0.000 1 246 62 24 LEU CB C 41.239 0.000 1 247 62 24 LEU CG C 26.666 0.000 1 248 62 24 LEU CD1 C 24.412 0.000 1 249 62 24 LEU CD2 C 23.754 0.000 1 250 62 24 LEU N N 117.067 0.000 1 251 63 25 GLY H H 8.711 0.000 1 252 63 25 GLY HA2 H 3.690 0.000 2 253 63 25 GLY HA3 H 3.631 0.000 2 254 63 25 GLY C C 174.514 0.000 1 255 63 25 GLY CA C 47.296 0.000 1 256 63 25 GLY N N 106.939 0.000 1 257 64 26 ILE H H 8.806 0.000 1 258 64 26 ILE HA H 3.716 0.000 1 259 64 26 ILE HB H 2.009 0.000 1 260 64 26 ILE HG12 H 1.928 0.000 2 261 64 26 ILE HG13 H 0.982 0.000 2 262 64 26 ILE HG2 H 0.922 0.000 1 263 64 26 ILE HD1 H 0.770 0.000 1 264 64 26 ILE C C 177.845 0.000 1 265 64 26 ILE CA C 65.205 0.000 1 266 64 26 ILE CB C 37.110 0.000 1 267 64 26 ILE CG1 C 28.950 0.000 1 268 64 26 ILE CG2 C 17.318 0.000 1 269 64 26 ILE CD1 C 13.261 0.000 1 270 64 26 ILE N N 121.545 0.000 1 271 65 27 GLY H H 8.766 0.000 1 272 65 27 GLY HA2 H 3.723 0.000 2 273 65 27 GLY HA3 H 3.656 0.000 2 274 65 27 GLY C C 174.617 0.000 1 275 65 27 GLY CA C 47.525 0.000 1 276 65 27 GLY N N 107.883 0.000 1 277 66 28 LEU H H 8.770 0.000 1 278 66 28 LEU HA H 4.059 0.000 1 279 66 28 LEU HB2 H 1.900 0.000 2 280 66 28 LEU HB3 H 1.568 0.000 2 281 66 28 LEU HG H 1.795 0.000 1 282 66 28 LEU HD1 H 0.856 0.000 2 283 66 28 LEU HD2 H 0.882 0.000 2 284 66 28 LEU C C 178.406 0.000 1 285 66 28 LEU CA C 57.620 0.000 1 286 66 28 LEU CB C 41.391 0.000 1 287 66 28 LEU CG C 26.553 0.000 1 288 66 28 LEU CD1 C 23.484 0.000 1 289 66 28 LEU CD2 C 24.870 0.000 1 290 66 28 LEU N N 121.308 0.000 1 291 67 29 PHE H H 8.451 0.000 1 292 67 29 PHE HA H 4.137 0.000 1 293 67 29 PHE HB2 H 3.337 0.000 2 294 67 29 PHE HB3 H 3.181 0.000 2 295 67 29 PHE HD1 H 7.133 0.000 1 296 67 29 PHE HD2 H 7.133 0.000 1 297 67 29 PHE HE1 H 7.228 0.000 1 298 67 29 PHE HE2 H 7.228 0.000 1 299 67 29 PHE HZ H 6.774 0.000 1 300 67 29 PHE C C 176.929 0.000 1 301 67 29 PHE CA C 61.254 0.000 1 302 67 29 PHE CB C 39.058 0.000 1 303 67 29 PHE CD1 C 130.610 0.000 1 304 67 29 PHE CE1 C 130.574 0.000 1 305 67 29 PHE CZ C 117.608 0.000 1 306 67 29 PHE N N 119.725 0.000 1 307 68 30 MET H H 8.712 0.000 1 308 68 30 MET HA H 4.066 0.000 1 309 68 30 MET HB2 H 2.286 0.000 2 310 68 30 MET HB3 H 2.114 0.000 2 311 68 30 MET HG2 H 2.877 0.000 2 312 68 30 MET HG3 H 2.648 0.000 2 313 68 30 MET HE H 2.063 0.000 1 314 68 30 MET C C 177.833 0.000 1 315 68 30 MET CA C 57.873 0.000 1 316 68 30 MET CB C 32.595 0.000 1 317 68 30 MET CG C 32.680 0.000 1 318 68 30 MET CE C 16.865 0.000 1 319 68 30 MET N N 116.512 0.000 1 320 69 31 ARG H H 8.068 0.000 1 321 69 31 ARG HA H 4.224 0.000 1 322 69 31 ARG HB2 H 2.011 0.000 2 323 69 31 ARG HB3 H 1.886 0.000 2 324 69 31 ARG HG2 H 1.723 0.000 1 325 69 31 ARG HG3 H 1.723 0.000 1 326 69 31 ARG HD2 H 3.188 0.000 1 327 69 31 ARG HD3 H 3.188 0.000 1 328 69 31 ARG C C 177.261 0.000 1 329 69 31 ARG CA C 57.178 0.000 1 330 69 31 ARG CB C 29.641 0.000 1 331 69 31 ARG CG C 26.834 0.000 1 332 69 31 ARG CD C 42.782 0.000 1 333 69 31 ARG N N 118.468 0.000 1 334 70 32 ARG H H 8.064 0.000 1 335 70 32 ARG HA H 4.167 0.000 1 336 70 32 ARG HB2 H 1.878 0.000 2 337 70 32 ARG HB3 H 1.768 0.000 2 338 70 32 ARG HG2 H 1.653 0.000 1 339 70 32 ARG HG3 H 1.653 0.000 1 340 70 32 ARG HD2 H 3.184 0.000 2 341 70 32 ARG HD3 H 3.113 0.000 2 342 70 32 ARG HE H 7.610 0.000 1 343 70 32 ARG C C 176.128 0.000 1 344 70 32 ARG CA C 56.554 0.000 1 345 70 32 ARG CB C 29.594 0.000 1 346 70 32 ARG CG C 26.926 0.000 1 347 70 32 ARG CD C 42.773 0.000 1 348 70 32 ARG N N 118.576 0.000 1 349 70 32 ARG NE N 105.530 0.000 1 350 71 33 ARG H H 7.783 0.000 1 351 71 33 ARG HA H 4.123 0.000 1 352 71 33 ARG HB2 H 1.713 0.000 2 353 71 33 ARG HB3 H 1.535 0.000 2 354 71 33 ARG HG2 H 1.351 0.000 1 355 71 33 ARG HG3 H 1.351 0.000 1 356 71 33 ARG HD2 H 2.951 0.000 2 357 71 33 ARG HD3 H 2.996 0.000 2 358 71 33 ARG HE H 7.433 0.000 1 359 71 33 ARG C C 175.029 0.000 1 360 71 33 ARG CA C 55.413 0.000 1 361 71 33 ARG CB C 29.588 0.000 1 362 71 33 ARG CG C 26.546 0.000 1 363 71 33 ARG CD C 42.287 0.000 1 364 71 33 ARG N N 116.986 0.000 1 365 71 33 ARG NE N 105.921 0.000 1 366 72 34 HIS H H 7.936 0.000 1 367 72 34 HIS HA H 4.487 0.000 1 368 72 34 HIS HB2 H 3.235 0.000 2 369 72 34 HIS HB3 H 3.206 0.000 2 370 72 34 HIS HD2 H 7.138 0.000 1 371 72 34 HIS HE1 H 8.431 0.000 1 372 72 34 HIS C C 174.045 0.000 1 373 72 34 HIS CA C 55.467 0.000 1 374 72 34 HIS CB C 27.859 0.000 1 375 72 34 HIS CD2 C 119.316 0.000 1 376 72 34 HIS CE1 C 136.072 0.000 1 377 72 34 HIS N N 116.358 0.000 1 378 73 35 ILE H H 8.026 0.000 1 379 73 35 ILE HA H 4.089 0.000 1 380 73 35 ILE HB H 1.844 0.000 1 381 73 35 ILE HG12 H 1.192 0.000 2 382 73 35 ILE HG13 H 1.466 0.000 2 383 73 35 ILE HG2 H 0.884 0.000 1 384 73 35 ILE HD1 H 0.847 0.000 1 385 73 35 ILE C C 174.834 0.000 1 386 73 35 ILE CA C 61.309 0.000 1 387 73 35 ILE CB C 38.189 0.000 1 388 73 35 ILE CG1 C 27.265 0.000 1 389 73 35 ILE CG2 C 17.273 0.000 1 390 73 35 ILE CD1 C 12.840 0.000 1 391 73 35 ILE N N 118.896 0.000 1 392 74 36 VAL H H 7.787 0.000 1 393 74 36 VAL HA H 4.154 0.000 1 394 74 36 VAL HB H 2.078 0.000 1 395 74 36 VAL HG1 H 0.933 0.000 2 396 74 36 VAL HG2 H 0.910 0.000 2 397 74 36 VAL C C 174.457 0.000 1 398 74 36 VAL CA C 61.232 0.000 1 399 74 36 VAL CB C 32.306 0.000 1 400 74 36 VAL CG1 C 20.595 0.000 1 401 74 36 VAL CG2 C 21.006 0.000 1 402 74 36 VAL N N 120.581 0.000 1 403 75 37 ARG H H 8.261 0.000 1 404 75 37 ARG HA H 4.475 0.000 1 405 75 37 ARG HB2 H 1.940 0.000 2 406 75 37 ARG HB3 H 1.833 0.000 2 407 75 37 ARG HG2 H 1.678 0.000 1 408 75 37 ARG HG3 H 1.678 0.000 1 409 75 37 ARG HD2 H 3.201 0.000 1 410 75 37 ARG HD3 H 3.201 0.000 1 411 75 37 ARG C C 176.277 0.000 1 412 75 37 ARG CA C 55.121 0.000 1 413 75 37 ARG CB C 30.602 0.000 1 414 75 37 ARG CG C 26.994 0.000 1 415 75 37 ARG CD C 42.903 0.000 1 416 75 37 ARG N N 123.305 0.000 1 417 76 38 LYS H H 8.867 0.000 1 418 76 38 LYS HA H 4.005 0.000 1 419 76 38 LYS HB2 H 1.886 0.000 1 420 76 38 LYS HB3 H 1.886 0.000 1 421 76 38 LYS HG2 H 1.531 0.000 2 422 76 38 LYS HG3 H 1.417 0.000 2 423 76 38 LYS HD2 H 1.728 0.000 1 424 76 38 LYS HD3 H 1.728 0.000 1 425 76 38 LYS HE2 H 2.969 0.000 1 426 76 38 LYS HE3 H 2.969 0.000 1 427 76 38 LYS C C 177.261 0.000 1 428 76 38 LYS CA C 58.744 0.000 1 429 76 38 LYS CB C 31.938 0.000 1 430 76 38 LYS CG C 24.914 0.000 1 431 76 38 LYS CD C 28.784 0.000 1 432 76 38 LYS CE C 41.413 0.000 1 433 76 38 LYS N N 122.958 0.000 1 434 77 39 ARG H H 8.507 0.000 1 435 77 39 ARG HA H 4.167 0.000 1 436 77 39 ARG HB2 H 1.882 0.000 2 437 77 39 ARG HB3 H 1.810 0.000 2 438 77 39 ARG HG2 H 1.658 0.000 1 439 77 39 ARG HG3 H 1.658 0.000 1 440 77 39 ARG HD2 H 3.263 0.000 1 441 77 39 ARG HD3 H 3.263 0.000 1 442 77 39 ARG C C 176.700 0.000 1 443 77 39 ARG CA C 57.609 0.000 1 444 77 39 ARG CB C 29.917 0.000 1 445 77 39 ARG CG C 26.865 0.000 1 446 77 39 ARG CD C 42.807 0.000 1 447 77 39 ARG N N 118.550 0.000 1 448 78 40 THR H H 7.559 0.000 1 449 78 40 THR HA H 4.081 0.000 1 450 78 40 THR HB H 4.354 0.000 1 451 78 40 THR HG2 H 1.273 0.000 1 452 78 40 THR C C 180.111 0.000 1 453 78 40 THR CA C 63.685 0.000 1 454 78 40 THR CB C 68.405 0.000 1 455 78 40 THR CG2 C 21.867 0.000 1 456 78 40 THR N N 115.063 0.000 1 457 79 41 LEU H H 8.035 0.000 1 458 79 41 LEU HA H 4.051 0.000 1 459 79 41 LEU HB2 H 1.625 0.000 2 460 79 41 LEU HB3 H 1.770 0.000 2 461 79 41 LEU HG H 1.701 0.000 1 462 79 41 LEU HD1 H 0.911 0.000 2 463 79 41 LEU HD2 H 0.855 0.000 2 464 79 41 LEU C C 177.330 0.000 1 465 79 41 LEU CA C 57.161 0.000 1 466 79 41 LEU CB C 40.992 0.000 1 467 79 41 LEU CG C 26.836 0.000 1 468 79 41 LEU CD1 C 24.516 0.000 1 469 79 41 LEU CD2 C 23.508 0.000 1 470 79 41 LEU N N 118.267 0.000 1 471 80 42 ARG H H 8.260 0.000 1 472 80 42 ARG HA H 3.898 0.000 1 473 80 42 ARG HB2 H 1.858 0.000 1 474 80 42 ARG HB3 H 1.858 0.000 1 475 80 42 ARG HG2 H 1.656 0.000 1 476 80 42 ARG HG3 H 1.656 0.000 1 477 80 42 ARG HD2 H 3.186 0.000 1 478 80 42 ARG HD3 H 3.186 0.000 1 479 80 42 ARG HE H 7.519 0.000 1 480 80 42 ARG C C 177.295 0.000 1 481 80 42 ARG CA C 58.897 0.000 1 482 80 42 ARG CB C 29.419 0.000 1 483 80 42 ARG CG C 26.792 0.000 1 484 80 42 ARG CD C 42.914 0.000 1 485 80 42 ARG N N 117.320 0.000 1 486 80 42 ARG NE N 105.574 0.000 1 487 81 43 ARG H H 7.767 0.000 1 488 81 43 ARG HA H 4.160 0.000 1 489 81 43 ARG HB2 H 1.880 0.000 2 490 81 43 ARG HB3 H 1.948 0.000 2 491 81 43 ARG HG2 H 1.669 0.000 1 492 81 43 ARG HG3 H 1.669 0.000 1 493 81 43 ARG HD2 H 3.184 0.000 1 494 81 43 ARG HD3 H 3.184 0.000 1 495 81 43 ARG HE H 7.732 0.000 1 496 81 43 ARG C C 177.559 0.000 1 497 81 43 ARG CA C 57.896 0.000 1 498 81 43 ARG CB C 29.390 0.000 1 499 81 43 ARG CG C 26.967 0.000 1 500 81 43 ARG CD C 42.933 0.000 1 501 81 43 ARG N N 118.403 0.000 1 502 81 43 ARG NE N 105.344 0.000 1 503 82 44 LEU H H 7.892 0.000 1 504 82 44 LEU HA H 4.122 0.000 1 505 82 44 LEU HB2 H 1.830 0.000 2 506 82 44 LEU HB3 H 1.608 0.000 2 507 82 44 LEU HG H 1.799 0.000 1 508 82 44 LEU HD1 H 0.880 0.000 2 509 82 44 LEU HD2 H 0.873 0.000 2 510 82 44 LEU C C 177.501 0.000 1 511 82 44 LEU CA C 57.080 0.000 1 512 82 44 LEU CB C 41.619 0.000 1 513 82 44 LEU CG C 26.700 0.000 1 514 82 44 LEU CD1 C 24.864 0.000 1 515 82 44 LEU CD2 C 23.468 0.000 1 516 82 44 LEU N N 119.452 0.000 1 517 83 45 LEU H H 7.785 0.000 1 518 83 45 LEU HA H 4.132 0.000 1 519 83 45 LEU HB2 H 1.817 0.000 2 520 83 45 LEU HB3 H 1.578 0.000 2 521 83 45 LEU HG H 1.810 0.000 1 522 83 45 LEU HD1 H 0.842 0.000 2 523 83 45 LEU HD2 H 0.878 0.000 2 524 83 45 LEU C C 177.513 0.000 1 525 83 45 LEU CA C 56.148 0.000 1 526 83 45 LEU CB C 41.522 0.000 1 527 83 45 LEU CG C 26.666 0.000 1 528 83 45 LEU CD1 C 22.935 0.000 1 529 83 45 LEU CD2 C 25.156 0.000 1 530 83 45 LEU N N 116.322 0.000 1 531 84 46 GLN H H 8.022 0.000 1 532 84 46 GLN HA H 4.217 0.000 1 533 84 46 GLN HB2 H 2.156 0.000 1 534 84 46 GLN HB3 H 2.156 0.000 1 535 84 46 GLN HG2 H 2.441 0.000 2 536 84 46 GLN HG3 H 2.370 0.000 2 537 84 46 GLN HE21 H 7.472 0.000 2 538 84 46 GLN HE22 H 6.738 0.000 2 539 84 46 GLN C C 176.963 0.000 1 540 84 46 GLN CA C 56.883 0.000 1 541 84 46 GLN CB C 28.679 0.000 1 542 84 46 GLN CG C 33.633 0.000 1 543 84 46 GLN CD C 179.562 0.000 1 544 84 46 GLN N N 117.962 0.000 1 545 84 46 GLN NE2 N 111.421 0.000 1 546 85 47 GLU H H 8.266 0.000 1 547 85 47 GLU HA H 4.250 0.000 1 548 85 47 GLU HB2 H 2.109 0.000 2 549 85 47 GLU HB3 H 2.035 0.000 2 550 85 47 GLU HG2 H 2.396 0.000 1 551 85 47 GLU HG3 H 2.396 0.000 1 552 85 47 GLU C C 176.300 0.000 1 553 85 47 GLU CA C 56.834 0.000 1 554 85 47 GLU CB C 28.778 0.000 1 555 85 47 GLU CG C 35.179 0.000 1 556 85 47 GLU N N 119.377 0.000 1 557 86 48 ARG H H 7.854 0.000 1 558 86 48 ARG HA H 4.230 0.000 1 559 86 48 ARG HB2 H 1.937 0.000 2 560 86 48 ARG HB3 H 1.800 0.000 2 561 86 48 ARG HG2 H 1.666 0.000 1 562 86 48 ARG HG3 H 1.666 0.000 1 563 86 48 ARG HD2 H 3.169 0.000 1 564 86 48 ARG HD3 H 3.169 0.000 1 565 86 48 ARG HE H 7.489 0.000 1 566 86 48 ARG C C 175.018 0.000 1 567 86 48 ARG CA C 56.158 0.000 1 568 86 48 ARG CB C 29.596 0.000 1 569 86 48 ARG CG C 26.919 0.000 1 570 86 48 ARG CD C 42.757 0.000 1 571 86 48 ARG N N 118.389 0.000 1 572 86 48 ARG NE N 105.656 0.000 1 573 87 49 GLU H H 8.092 0.000 1 574 87 49 GLU HA H 4.202 0.000 1 575 87 49 GLU HB2 H 2.030 0.000 2 576 87 49 GLU HB3 H 1.930 0.000 2 577 87 49 GLU HG2 H 2.268 0.000 1 578 87 49 GLU HG3 H 2.268 0.000 1 579 87 49 GLU C C 175.578 0.000 1 580 87 49 GLU CA C 56.448 0.000 1 581 87 49 GLU CB C 29.631 0.000 1 582 87 49 GLU CG C 35.186 0.000 1 583 87 49 GLU N N 117.855 0.000 1 584 88 50 LEU H H 8.094 0.000 1 585 88 50 LEU HA H 4.305 0.000 1 586 88 50 LEU HB2 H 1.672 0.000 2 587 88 50 LEU HB3 H 1.588 0.000 2 588 88 50 LEU HG H 1.660 0.000 1 589 88 50 LEU HD1 H 0.912 0.000 2 590 88 50 LEU HD2 H 0.861 0.000 2 591 88 50 LEU C C 176.254 0.000 1 592 88 50 LEU CA C 55.268 0.000 1 593 88 50 LEU CB C 42.121 0.000 1 594 88 50 LEU CG C 26.824 0.000 1 595 88 50 LEU CD1 C 24.767 0.000 1 596 88 50 LEU CD2 C 23.180 0.000 1 597 88 50 LEU N N 120.769 0.000 1 598 89 51 VAL H H 7.683 0.000 1 599 89 51 VAL HA H 4.170 0.000 1 600 89 51 VAL HB H 2.076 0.000 1 601 89 51 VAL HG1 H 0.910 0.000 2 602 89 51 VAL HG2 H 0.893 0.000 2 603 89 51 VAL C C 175.075 0.000 1 604 89 51 VAL CA C 61.217 0.000 1 605 89 51 VAL CB C 32.773 0.000 1 606 89 51 VAL CG1 C 20.982 0.000 1 607 89 51 VAL CG2 C 20.129 0.000 1 608 89 51 VAL N N 116.879 0.000 1 609 90 52 GLU H H 8.401 0.000 1 610 90 52 GLU HA H 4.297 0.000 1 611 90 52 GLU HB2 H 2.058 0.000 2 612 90 52 GLU HB3 H 1.934 0.000 2 613 90 52 GLU HG2 H 2.286 0.000 1 614 90 52 GLU HG3 H 2.286 0.000 1 615 90 52 GLU C C 176.071 0.000 1 616 90 52 GLU CA C 56.148 0.000 1 617 90 52 GLU CB C 29.781 0.000 1 618 90 52 GLU CG C 35.179 0.000 1 619 90 52 GLU N N 123.265 0.000 1 620 91 53 GLY H H 8.328 0.000 1 621 91 53 GLY HA2 H 3.946 0.000 1 622 91 53 GLY HA3 H 3.946 0.000 1 623 91 53 GLY C C 172.991 0.000 1 624 91 53 GLY CA C 44.869 0.000 1 625 91 53 GLY N N 110.143 0.000 1 626 92 54 GLY H H 7.897 0.000 1 627 92 54 GLY HA2 H 3.747 0.000 1 628 92 54 GLY HA3 H 3.747 0.000 1 629 92 54 GLY CA C 45.560 0.000 1 630 92 54 GLY N N 114.736 0.000 1 stop_ save_