data_17488 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of dimeric ErbB3 transmembrane domain ; _BMRB_accession_number 17488 _BMRB_flat_file_name bmr17488.str _Entry_type original _Submission_date 2011-02-24 _Accession_date 2011-02-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Spatial structure of dimeric ErbB3 transmembrane domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 242 "13C chemical shifts" 176 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-10 original author . stop_ _Original_release_date 2011-05-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Spatial structure and dimer-monomer equilibrium of the ERBB3 transmembrane domain in DPC micelles' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Khabibullina Nelya F. . 3 Lyukmanova Ekaterina N. . 4 Dolgikh Dmitry A. . 5 Kirpichnikov Mikhail P. . 6 Arseniev Alexander S. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ErbB3tm _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $ErbB3tm entity_2 $ErbB3tm 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_ErbB3tm _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ErbB3tm _Molecular_mass 4703.692 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; MGRTHLTMALTVIAGLVVIF MMLGGTFLYWRGRRHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 637 MET 2 638 GLY 3 639 ARG 4 640 THR 5 641 HIS 6 642 LEU 7 643 THR 8 644 MET 9 645 ALA 10 646 LEU 11 647 THR 12 648 VAL 13 649 ILE 14 650 ALA 15 651 GLY 16 652 LEU 17 653 VAL 18 654 VAL 19 655 ILE 20 656 PHE 21 657 MET 22 658 MET 23 659 LEU 24 660 GLY 25 661 GLY 26 662 THR 27 663 PHE 28 664 LEU 29 665 TYR 30 666 TRP 31 667 ARG 32 668 GLY 33 669 ARG 34 670 ARG 35 671 HIS 36 672 HIS 37 673 HIS 38 674 HIS 39 675 HIS 40 676 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L9U "Spatial Structure Of Dimeric Erbb3 Transmembrane Domain" 100.00 40 100.00 100.00 1.95e-17 DBJ BAG62544 "unnamed protein product [Homo sapiens]" 67.50 699 100.00 100.00 7.53e-09 GB EAW96883 "v-erb-b2 erythroblastic leukemia viral oncogene homolog 3 (avian), isoform CRA_d [Homo sapiens]" 67.50 650 100.00 100.00 4.50e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ErbB3tm 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 $ErbB3tm 'cell free synthesis' . E. "coli - cell free" . pET-22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ErbB3tm 1 mM '[U-100% 13C; U-100% 15N]' $ErbB3tm 1 mM 'natural abundance' DPC 80 mM '[U-99% 2H]' 'sodium azide' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ErbB3tm 1 mM '[U-100% 13C; U-100% 15N]' $ErbB3tm 1 mM 'natural abundance' DPC 80 mM '[U-99% 2H]' 'sodium azide' 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $water save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $water save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $water save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $water save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $D2O save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $water save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $D2O save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $D2O save_ save_3D_15N,13C-filtered,_13C-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N,13C-filtered, 13C-edited NOESY' _Sample_label $D2O save_ save_3D_15N,13C-filtered,_13C-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N,13C-filtered, 13C-edited NOESY' _Sample_label $water 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' 50 . mM pH 5.5 . 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 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.65 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $water $D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 637 1 MET HA H 4.544 0.020 1 2 637 1 MET HB2 H 2.159 0.020 2 3 637 1 MET HB3 H 2.099 0.020 2 4 637 1 MET HG2 H 2.667 0.020 1 5 637 1 MET HG3 H 2.667 0.020 1 6 637 1 MET HE H 2.138 0.020 1 7 637 1 MET H H 8.678 0.020 1 8 637 1 MET C C 176.167 0.400 1 9 637 1 MET CA C 54.597 0.400 1 10 637 1 MET CB C 33.480 0.400 1 11 637 1 MET CG C 32.215 0.400 1 12 637 1 MET CE C 17.461 0.400 1 13 637 1 MET N N 128.225 0.400 1 14 638 2 GLY H H 8.689 0.020 1 15 638 2 GLY HA2 H 4.059 0.020 1 16 638 2 GLY HA3 H 4.059 0.020 1 17 638 2 GLY C C 174.168 0.400 1 18 638 2 GLY CA C 45.612 0.400 1 19 638 2 GLY N N 109.336 0.400 1 20 639 3 ARG H H 8.358 0.020 1 21 639 3 ARG HA H 4.337 0.020 1 22 639 3 ARG HB2 H 1.920 0.020 2 23 639 3 ARG HB3 H 1.977 0.020 2 24 639 3 ARG HG2 H 1.727 0.020 1 25 639 3 ARG HG3 H 1.727 0.020 1 26 639 3 ARG HD2 H 3.278 0.020 1 27 639 3 ARG HD3 H 3.278 0.020 1 28 639 3 ARG HE H 7.548 0.020 1 29 639 3 ARG C C 177.110 0.400 1 30 639 3 ARG CA C 57.306 0.400 1 31 639 3 ARG CB C 30.539 0.400 1 32 639 3 ARG CG C 27.541 0.400 1 33 639 3 ARG CD C 43.384 0.400 1 34 639 3 ARG N N 120.273 0.400 1 35 640 4 THR H H 8.181 0.020 1 36 640 4 THR HA H 4.353 0.020 1 37 640 4 THR HB H 4.347 0.020 1 38 640 4 THR HG1 H 4.647 0.020 1 39 640 4 THR HG2 H 1.272 0.020 1 40 640 4 THR C C 175.368 0.400 1 41 640 4 THR CA C 63.049 0.400 1 42 640 4 THR CB C 69.852 0.400 1 43 640 4 THR CG2 C 21.957 0.400 1 44 640 4 THR N N 113.498 0.400 1 45 641 5 HIS H H 8.799 0.020 1 46 641 5 HIS HA H 4.774 0.020 1 47 641 5 HIS HB2 H 3.324 0.020 1 48 641 5 HIS HB3 H 3.393 0.020 1 49 641 5 HIS HD2 H 7.383 0.020 1 50 641 5 HIS HE1 H 8.799 0.020 1 51 641 5 HIS C C 175.596 0.400 1 52 641 5 HIS CA C 56.993 0.400 1 53 641 5 HIS CB C 28.820 0.400 1 54 641 5 HIS N N 119.164 0.400 1 55 642 6 LEU H H 8.410 0.020 1 56 642 6 LEU HA H 4.231 0.020 1 57 642 6 LEU HB2 H 1.829 0.020 1 58 642 6 LEU HB3 H 1.953 0.020 1 59 642 6 LEU HG H 1.726 0.020 1 60 642 6 LEU HD1 H 0.998 0.020 2 61 642 6 LEU HD2 H 1.031 0.020 2 62 642 6 LEU C C 177.795 0.400 1 63 642 6 LEU CA C 58.210 0.400 1 64 642 6 LEU CB C 42.127 0.400 1 65 642 6 LEU CG C 27.388 0.400 1 66 642 6 LEU CD1 C 25.039 0.400 1 67 642 6 LEU CD2 C 24.464 0.400 1 68 642 6 LEU N N 120.615 0.400 1 69 643 7 THR H H 8.159 0.020 1 70 643 7 THR HA H 3.970 0.020 1 71 643 7 THR HB H 4.394 0.020 1 72 643 7 THR HG1 H 4.636 0.020 1 73 643 7 THR HG2 H 1.321 0.020 1 74 643 7 THR C C 177.509 0.400 1 75 643 7 THR CA C 66.465 0.400 1 76 643 7 THR CB C 68.477 0.400 1 77 643 7 THR CG2 C 22.440 0.400 1 78 643 7 THR N N 112.948 0.400 1 79 644 8 MET H H 8.414 0.020 1 80 644 8 MET HA H 4.247 0.020 1 81 644 8 MET HB2 H 2.331 0.020 2 82 644 8 MET HB3 H 2.163 0.020 2 83 644 8 MET HG2 H 2.750 0.020 2 84 644 8 MET HG3 H 2.590 0.020 2 85 644 8 MET HE H 2.138 0.020 1 86 644 8 MET C C 177.167 0.400 1 87 644 8 MET CA C 59.095 0.400 1 88 644 8 MET CB C 32.629 0.400 1 89 644 8 MET CG C 32.707 0.400 1 90 644 8 MET CE C 17.228 0.400 1 91 644 8 MET N N 122.797 0.400 1 92 645 9 ALA H H 8.326 0.020 1 93 645 9 ALA HA H 4.021 0.020 1 94 645 9 ALA HB H 1.549 0.020 1 95 645 9 ALA C C 178.794 0.400 1 96 645 9 ALA CA C 56.109 0.400 1 97 645 9 ALA CB C 18.239 0.400 1 98 645 9 ALA N N 120.664 0.400 1 99 646 10 LEU H H 8.347 0.020 1 100 646 10 LEU HA H 4.038 0.020 1 101 646 10 LEU HB2 H 1.961 0.020 1 102 646 10 LEU HB3 H 1.560 0.020 1 103 646 10 LEU HG H 1.963 0.020 1 104 646 10 LEU HD1 H 0.966 0.020 2 105 646 10 LEU HD2 H 0.928 0.020 2 106 646 10 LEU C C 177.909 0.400 1 107 646 10 LEU CA C 58.235 0.400 1 108 646 10 LEU CB C 41.969 0.400 1 109 646 10 LEU CG C 27.066 0.400 1 110 646 10 LEU CD1 C 25.481 0.400 1 111 646 10 LEU CD2 C 23.454 0.400 1 112 646 10 LEU N N 115.241 0.400 1 113 647 11 THR H H 7.936 0.020 1 114 647 11 THR HA H 3.818 0.020 1 115 647 11 THR HB H 4.445 0.020 1 116 647 11 THR HG1 H 4.646 0.020 1 117 647 11 THR HG2 H 1.245 0.020 1 118 647 11 THR C C 175.710 0.400 1 119 647 11 THR CA C 68.175 0.400 1 120 647 11 THR CB C 68.180 0.400 1 121 647 11 THR CG2 C 21.761 0.400 1 122 647 11 THR N N 115.198 0.400 1 123 648 12 VAL H H 7.945 0.020 1 124 648 12 VAL HA H 3.623 0.020 1 125 648 12 VAL HB H 2.289 0.020 1 126 648 12 VAL HG1 H 0.937 0.020 2 127 648 12 VAL HG2 H 1.111 0.020 2 128 648 12 VAL C C 177.224 0.400 1 129 648 12 VAL CA C 67.044 0.400 1 130 648 12 VAL CB C 31.568 0.400 1 131 648 12 VAL CG1 C 21.518 0.400 1 132 648 12 VAL CG2 C 23.380 0.400 1 133 648 12 VAL N N 120.083 0.400 1 134 649 13 ILE H H 8.192 0.020 1 135 649 13 ILE HA H 3.630 0.020 1 136 649 13 ILE HB H 1.976 0.020 1 137 649 13 ILE HG12 H 1.106 0.020 1 138 649 13 ILE HG13 H 1.859 0.020 1 139 649 13 ILE HG2 H 0.895 0.020 1 140 649 13 ILE HD1 H 0.835 0.020 1 141 649 13 ILE C C 176.881 0.400 1 142 649 13 ILE CA C 65.585 0.400 1 143 649 13 ILE CB C 37.533 0.400 1 144 649 13 ILE CG1 C 29.411 0.400 1 145 649 13 ILE CG2 C 17.398 0.400 1 146 649 13 ILE CD1 C 12.820 0.400 1 147 649 13 ILE N N 118.236 0.400 1 148 650 14 ALA H H 8.535 0.020 1 149 650 14 ALA HA H 3.924 0.020 1 150 650 14 ALA HB H 1.497 0.020 1 151 650 14 ALA C C 178.966 0.400 1 152 650 14 ALA CA C 55.715 0.400 1 153 650 14 ALA CB C 18.022 0.400 1 154 650 14 ALA N N 120.535 0.400 1 155 651 15 GLY H H 8.401 0.020 1 156 651 15 GLY HA2 H 3.623 0.020 1 157 651 15 GLY HA3 H 3.623 0.020 1 158 651 15 GLY C C 174.511 0.400 1 159 651 15 GLY CA C 47.406 0.400 1 160 651 15 GLY N N 103.763 0.400 1 161 652 16 LEU H H 8.398 0.020 1 162 652 16 LEU HA H 3.981 0.020 1 163 652 16 LEU HB2 H 2.034 0.020 1 164 652 16 LEU HB3 H 1.388 0.020 1 165 652 16 LEU HG H 1.890 0.020 1 166 652 16 LEU HD1 H 0.831 0.020 2 167 652 16 LEU HD2 H 0.803 0.020 2 168 652 16 LEU C C 178.309 0.400 1 169 652 16 LEU CA C 58.033 0.400 1 170 652 16 LEU CB C 41.902 0.400 1 171 652 16 LEU CG C 26.767 0.400 1 172 652 16 LEU CD1 C 25.765 0.400 1 173 652 16 LEU CD2 C 23.440 0.400 1 174 652 16 LEU N N 120.941 0.400 1 175 653 17 VAL H H 8.370 0.020 1 176 653 17 VAL HA H 3.574 0.020 1 177 653 17 VAL HB H 2.407 0.020 1 178 653 17 VAL HG1 H 0.970 0.020 2 179 653 17 VAL HG2 H 1.073 0.020 2 180 653 17 VAL C C 177.709 0.400 1 181 653 17 VAL CA C 67.675 0.400 1 182 653 17 VAL CB C 31.282 0.400 1 183 653 17 VAL CG1 C 21.781 0.400 1 184 653 17 VAL CG2 C 23.524 0.400 1 185 653 17 VAL N N 118.673 0.400 1 186 654 18 VAL H H 8.212 0.020 1 187 654 18 VAL HA H 3.631 0.020 1 188 654 18 VAL HB H 2.347 0.020 1 189 654 18 VAL HG1 H 0.968 0.020 2 190 654 18 VAL HG2 H 1.103 0.020 2 191 654 18 VAL C C 177.766 0.400 1 192 654 18 VAL CA C 67.786 0.400 1 193 654 18 VAL CB C 31.165 0.400 1 194 654 18 VAL CG1 C 21.870 0.400 1 195 654 18 VAL CG2 C 23.367 0.400 1 196 654 18 VAL N N 118.992 0.400 1 197 655 19 ILE H H 8.340 0.020 1 198 655 19 ILE HA H 3.684 0.020 1 199 655 19 ILE HB H 2.024 0.020 1 200 655 19 ILE HG12 H 1.107 0.020 1 201 655 19 ILE HG13 H 1.826 0.020 1 202 655 19 ILE HG2 H 0.814 0.020 1 203 655 19 ILE HD1 H 0.798 0.020 1 204 655 19 ILE C C 177.709 0.400 1 205 655 19 ILE CA C 65.442 0.400 1 206 655 19 ILE CB C 37.308 0.400 1 207 655 19 ILE CG1 C 29.411 0.400 1 208 655 19 ILE CG2 C 17.227 0.400 1 209 655 19 ILE CD1 C 12.981 0.400 1 210 655 19 ILE N N 119.628 0.400 1 211 656 20 PHE H H 8.750 0.020 1 212 656 20 PHE HA H 4.233 0.020 1 213 656 20 PHE HB2 H 3.269 0.020 2 214 656 20 PHE HB3 H 3.208 0.020 2 215 656 20 PHE HD1 H 7.151 0.020 1 216 656 20 PHE HD2 H 7.151 0.020 1 217 656 20 PHE HE1 H 7.089 0.020 1 218 656 20 PHE HE2 H 7.089 0.020 1 219 656 20 PHE HZ H 7.024 0.020 1 220 656 20 PHE C C 177.995 0.400 1 221 656 20 PHE CA C 62.013 0.400 1 222 656 20 PHE CB C 38.500 0.400 1 223 656 20 PHE CD2 C 128.572 0.400 1 224 656 20 PHE CE2 C 127.681 0.400 1 225 656 20 PHE CZ C 125.927 0.400 1 226 656 20 PHE N N 119.601 0.400 1 227 657 21 MET H H 8.749 0.020 1 228 657 21 MET HA H 4.087 0.020 1 229 657 21 MET HB2 H 2.435 0.020 1 230 657 21 MET HB3 H 2.047 0.020 1 231 657 21 MET HG2 H 2.537 0.020 1 232 657 21 MET HG3 H 2.882 0.020 1 233 657 21 MET HE H 2.011 0.020 1 234 657 21 MET C C 178.195 0.400 1 235 657 21 MET CA C 59.572 0.400 1 236 657 21 MET CB C 33.073 0.400 1 237 657 21 MET CG C 33.142 0.400 1 238 657 21 MET CE C 17.152 0.400 1 239 657 21 MET N N 118.290 0.400 1 240 658 22 MET H H 8.566 0.020 1 241 658 22 MET HA H 4.170 0.020 1 242 658 22 MET HB2 H 2.329 0.020 1 243 658 22 MET HB3 H 2.046 0.020 1 244 658 22 MET HG2 H 2.429 0.020 1 245 658 22 MET HG3 H 2.786 0.020 1 246 658 22 MET HE H 1.964 0.020 1 247 658 22 MET C C 179.308 0.400 1 248 658 22 MET CA C 59.110 0.400 1 249 658 22 MET CB C 33.001 0.400 1 250 658 22 MET CG C 32.755 0.400 1 251 658 22 MET CE C 17.135 0.400 1 252 658 22 MET N N 118.049 0.400 1 253 659 23 LEU H H 8.810 0.020 1 254 659 23 LEU HA H 4.079 0.020 1 255 659 23 LEU HB2 H 1.904 0.020 1 256 659 23 LEU HB3 H 1.469 0.020 1 257 659 23 LEU HG H 1.873 0.020 1 258 659 23 LEU HD1 H 0.831 0.020 2 259 659 23 LEU HD2 H 0.850 0.020 2 260 659 23 LEU C C 178.452 0.400 1 261 659 23 LEU CA C 58.060 0.400 1 262 659 23 LEU CB C 42.027 0.400 1 263 659 23 LEU CG C 26.797 0.400 1 264 659 23 LEU CD1 C 25.458 0.400 1 265 659 23 LEU CD2 C 23.396 0.400 1 266 659 23 LEU N N 121.690 0.400 1 267 660 24 GLY H H 8.945 0.020 1 268 660 24 GLY HA2 H 3.784 0.020 1 269 660 24 GLY HA3 H 3.602 0.020 1 270 660 24 GLY C C 175.368 0.400 1 271 660 24 GLY CA C 47.617 0.400 1 272 660 24 GLY N N 106.838 0.400 1 273 661 25 GLY H H 8.938 0.020 1 274 661 25 GLY HA2 H 3.857 0.020 1 275 661 25 GLY HA3 H 3.767 0.020 1 276 661 25 GLY C C 174.711 0.400 1 277 661 25 GLY CA C 47.565 0.400 1 278 661 25 GLY N N 108.547 0.400 1 279 662 26 THR H H 8.129 0.020 1 280 662 26 THR HA H 3.965 0.020 1 281 662 26 THR HB H 4.312 0.020 1 282 662 26 THR HG1 H 4.642 0.020 1 283 662 26 THR HG2 H 1.165 0.020 1 284 662 26 THR C C 176.139 0.400 1 285 662 26 THR CA C 68.178 0.400 1 286 662 26 THR CB C 68.073 0.400 1 287 662 26 THR CG2 C 21.744 0.400 1 288 662 26 THR N N 118.454 0.400 1 289 663 27 PHE H H 8.421 0.020 1 290 663 27 PHE HA H 4.419 0.020 1 291 663 27 PHE HB2 H 3.302 0.020 1 292 663 27 PHE HB3 H 3.461 0.020 1 293 663 27 PHE HD1 H 7.282 0.020 1 294 663 27 PHE HD2 H 7.282 0.020 1 295 663 27 PHE HE1 H 7.357 0.020 1 296 663 27 PHE HE2 H 7.357 0.020 1 297 663 27 PHE C C 176.967 0.400 1 298 663 27 PHE CA C 62.091 0.400 1 299 663 27 PHE CB C 39.248 0.400 1 300 663 27 PHE CD2 C 129.129 0.400 1 301 663 27 PHE CE2 C 128.404 0.400 1 302 663 27 PHE N N 121.373 0.400 1 303 664 28 LEU H H 8.461 0.020 1 304 664 28 LEU HA H 3.945 0.020 1 305 664 28 LEU HB2 H 2.130 0.020 1 306 664 28 LEU HB3 H 1.586 0.020 1 307 664 28 LEU HG H 2.107 0.020 1 308 664 28 LEU HD1 H 1.029 0.020 2 309 664 28 LEU HD2 H 1.037 0.020 2 310 664 28 LEU C C 179.394 0.400 1 311 664 28 LEU CA C 58.084 0.400 1 312 664 28 LEU CB C 42.016 0.400 1 313 664 28 LEU CG C 27.032 0.400 1 314 664 28 LEU CD1 C 25.795 0.400 1 315 664 28 LEU CD2 C 23.339 0.400 1 316 664 28 LEU N N 118.446 0.400 1 317 665 29 TYR H H 8.578 0.020 1 318 665 29 TYR HA H 4.178 0.020 1 319 665 29 TYR HB2 H 3.274 0.020 1 320 665 29 TYR HB3 H 3.150 0.020 1 321 665 29 TYR HD1 H 6.942 0.020 1 322 665 29 TYR HD2 H 6.942 0.020 1 323 665 29 TYR HE1 H 6.756 0.020 1 324 665 29 TYR HE2 H 6.756 0.020 1 325 665 29 TYR C C 177.224 0.400 1 326 665 29 TYR CA C 61.661 0.400 1 327 665 29 TYR CB C 38.903 0.400 1 328 665 29 TYR CD2 C 130.211 0.400 1 329 665 29 TYR CE2 C 115.407 0.400 1 330 665 29 TYR N N 120.874 0.400 1 331 666 30 TRP H H 8.786 0.020 1 332 666 30 TRP HA H 4.160 0.020 1 333 666 30 TRP HB2 H 3.526 0.020 1 334 666 30 TRP HB3 H 3.399 0.020 1 335 666 30 TRP HD1 H 7.205 0.020 1 336 666 30 TRP HE1 H 10.499 0.020 1 337 666 30 TRP HE3 H 7.512 0.020 1 338 666 30 TRP HZ2 H 7.518 0.020 1 339 666 30 TRP HZ3 H 7.108 0.020 1 340 666 30 TRP HH2 H 7.082 0.020 1 341 666 30 TRP C C 178.252 0.400 1 342 666 30 TRP CA C 60.483 0.400 1 343 666 30 TRP CB C 29.213 0.400 1 344 666 30 TRP CD1 C 121.552 0.400 1 345 666 30 TRP CE3 C 117.876 0.400 1 346 666 30 TRP CZ2 C 111.948 0.400 1 347 666 30 TRP CZ3 C 126.028 0.400 1 348 666 30 TRP N N 120.276 0.400 1 349 666 30 TRP NE1 N 129.595 0.400 1 350 667 31 ARG H H 8.555 0.020 1 351 667 31 ARG HA H 3.622 0.020 1 352 667 31 ARG HB2 H 1.728 0.020 2 353 667 31 ARG HB3 H 1.602 0.020 2 354 667 31 ARG HG2 H 1.455 0.020 1 355 667 31 ARG HG3 H 1.455 0.020 1 356 667 31 ARG HD2 H 2.944 0.020 1 357 667 31 ARG HD3 H 2.944 0.020 1 358 667 31 ARG HE H 7.677 0.020 1 359 667 31 ARG HH11 H 6.990 0.020 1 360 667 31 ARG HH12 H 6.990 0.020 1 361 667 31 ARG C C 178.195 0.400 1 362 667 31 ARG CA C 58.152 0.400 1 363 667 31 ARG CB C 29.930 0.400 1 364 667 31 ARG CG C 27.205 0.400 1 365 667 31 ARG CD C 43.082 0.400 1 366 667 31 ARG N N 118.113 0.400 1 367 667 31 ARG NE N 84.308 0.400 1 368 667 31 ARG NH1 N 72.219 0.400 1 369 668 32 GLY H H 8.027 0.020 1 370 668 32 GLY HA2 H 3.895 0.020 1 371 668 32 GLY HA3 H 3.895 0.020 1 372 668 32 GLY C C 174.997 0.400 1 373 668 32 GLY CA C 46.209 0.400 1 374 668 32 GLY N N 106.594 0.400 1 375 669 33 ARG H H 7.842 0.020 1 376 669 33 ARG HA H 4.110 0.020 1 377 669 33 ARG HB2 H 1.780 0.020 2 378 669 33 ARG HB3 H 1.640 0.020 2 379 669 33 ARG HG2 H 1.476 0.020 1 380 669 33 ARG HG3 H 1.476 0.020 1 381 669 33 ARG HD2 H 3.007 0.020 2 382 669 33 ARG HD3 H 2.930 0.020 2 383 669 33 ARG HE H 7.330 0.020 1 384 669 33 ARG HH21 H 6.835 0.020 1 385 669 33 ARG HH22 H 6.835 0.020 1 386 669 33 ARG C C 177.224 0.400 1 387 669 33 ARG CA C 57.049 0.400 1 388 669 33 ARG CB C 30.142 0.400 1 389 669 33 ARG CG C 26.892 0.400 1 390 669 33 ARG CD C 43.049 0.400 1 391 669 33 ARG N N 119.984 0.400 1 392 669 33 ARG NE N 84.567 0.400 1 393 669 33 ARG NH2 N 72.181 0.400 1 394 670 34 ARG H H 7.773 0.020 1 395 670 34 ARG HA H 4.094 0.020 1 396 670 34 ARG HB2 H 1.592 0.020 2 397 670 34 ARG HB3 H 1.642 0.020 2 398 670 34 ARG HG2 H 1.419 0.020 1 399 670 34 ARG HG3 H 1.419 0.020 1 400 670 34 ARG HD2 H 2.925 0.020 1 401 670 34 ARG HD3 H 2.925 0.020 1 402 670 34 ARG HE H 7.273 0.020 1 403 670 34 ARG HH21 H 6.851 0.020 1 404 670 34 ARG HH22 H 6.851 0.020 1 405 670 34 ARG C C 176.539 0.400 1 406 670 34 ARG CA C 56.837 0.400 1 407 670 34 ARG CB C 30.122 0.400 1 408 670 34 ARG CG C 26.815 0.400 1 409 670 34 ARG CD C 43.174 0.400 1 410 670 34 ARG N N 118.591 0.400 1 411 670 34 ARG NE N 84.675 0.400 1 412 670 34 ARG NH2 N 72.179 0.400 1 413 671 35 HIS H H 8.035 0.020 1 414 671 35 HIS HA H 4.624 0.020 1 415 671 35 HIS HB2 H 3.255 0.020 2 416 671 35 HIS HB3 H 3.099 0.020 2 417 671 35 HIS HD2 H 7.275 0.020 1 418 671 35 HIS C C 174.254 0.400 1 419 671 35 HIS CA C 55.286 0.400 1 420 671 35 HIS CB C 28.633 0.400 1 421 671 35 HIS CD2 C 117.349 0.400 1 422 671 35 HIS N N 116.788 0.400 1 423 672 36 HIS H H 8.220 0.020 1 424 672 36 HIS HA H 4.659 0.020 1 425 672 36 HIS HB2 H 3.279 0.020 2 426 672 36 HIS HB3 H 3.141 0.020 2 427 672 36 HIS HD2 H 7.298 0.020 1 428 672 36 HIS C C 173.969 0.400 1 429 672 36 HIS CA C 55.275 0.400 1 430 672 36 HIS CB C 28.673 0.400 1 431 672 36 HIS CD2 C 117.349 0.400 1 432 672 36 HIS N N 118.291 0.400 1 433 673 37 HIS H H 8.487 0.020 1 434 673 37 HIS HA H 4.682 0.020 1 435 673 37 HIS HB2 H 3.269 0.020 2 436 673 37 HIS HB3 H 3.166 0.020 2 437 673 37 HIS HD2 H 7.340 0.020 1 438 673 37 HIS C C 173.997 0.400 1 439 673 37 HIS CA C 55.171 0.400 1 440 673 37 HIS CB C 29.138 0.400 1 441 673 37 HIS CD2 C 117.579 0.400 1 442 673 37 HIS N N 119.232 0.400 1 443 674 38 HIS H H 8.626 0.020 1 444 674 38 HIS HA H 4.705 0.020 1 445 674 38 HIS HB2 H 3.281 0.020 2 446 674 38 HIS HB3 H 3.192 0.020 2 447 674 38 HIS HD2 H 7.303 0.020 1 448 674 38 HIS C C 173.769 0.400 1 449 674 38 HIS CA C 55.171 0.400 1 450 674 38 HIS CB C 28.967 0.400 1 451 674 38 HIS CD2 C 117.478 0.400 1 452 674 38 HIS N N 120.002 0.400 1 453 675 39 HIS H H 8.548 0.020 1 454 675 39 HIS HA H 4.705 0.020 1 455 675 39 HIS HB2 H 3.297 0.020 1 456 675 39 HIS HB3 H 3.297 0.020 1 457 675 39 HIS HD2 H 7.380 0.020 1 458 675 39 HIS C C 173.397 0.400 1 459 675 39 HIS CA C 55.401 0.400 1 460 675 39 HIS CB C 29.237 0.400 1 461 675 39 HIS CD2 C 117.818 0.400 1 462 675 39 HIS N N 120.269 0.400 1 463 676 40 HIS H H 8.415 0.020 1 464 676 40 HIS CA C 56.722 0.400 1 465 676 40 HIS N N 124.968 0.400 1 stop_ save_