data_17966 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PDGFR beta-TM ; _BMRB_accession_number 17966 _BMRB_flat_file_name bmr17966.str _Entry_type new _Submission_date 2011-09-30 _Accession_date 2011-09-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'transmembrane helix of the platelet derived growth factor receptor beta' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muhle-Goll Claudia . . 2 Hoffmann Silke . . 3 Ulrich Anne S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 213 "13C chemical shifts" 153 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-20 original author . stop_ _Original_release_date 2012-09-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Hydrophobic Matching Controls the Tilt and Stability of the Dimeric Platelet-derived Growth Factor Receptor (PDGFR) Transmembrane Segment.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22619173 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muhle-Goll Claudia . . 2 Hoffmann Silke . . 3 Afonin Sergii . . 4 Grage Stephan L. . 5 Polyansky Anton A. . 6 Windisch Dirk . . 7 Zeitler Marcel . . 8 Burck Jochen . . 9 Ulrich Anne S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26178 _Page_last 26186 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PDGFR-TM dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDGFR-TM, chain 1' $entity 'PDGFR-TM, chain 2' $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 entity _Molecular_mass 4421.575 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GHSLPFKVVVISAILALVVL TIISLIILIMLWQKKPRYE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 SER 4 LEU 5 PRO 6 PHE 7 LYS 8 VAL 9 VAL 10 VAL 11 ILE 12 SER 13 ALA 14 ILE 15 LEU 16 ALA 17 LEU 18 VAL 19 VAL 20 LEU 21 THR 22 ILE 23 ILE 24 SER 25 LEU 26 ILE 27 ILE 28 LEU 29 ILE 30 MET 31 LEU 32 TRP 33 GLN 34 LYS 35 LYS 36 PRO 37 ARG 38 TYR 39 GLU 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 2L6W "Pdgfr Beta-tm" 100.00 39 100.00 100.00 2.89e-16 DBJ BAD92894 "platelet-derived growth factor receptor beta precursor variant [Homo sapiens]" 97.44 777 100.00 100.00 3.43e-15 DBJ BAE22283 "unnamed protein product [Mus musculus]" 97.44 1103 97.37 100.00 1.39e-14 DBJ BAE34383 "unnamed protein product [Mus musculus]" 97.44 717 97.37 100.00 1.53e-14 DBJ BAF85782 "unnamed protein product [Homo sapiens]" 97.44 1106 100.00 100.00 1.00e-14 DBJ BAG11039 "beta platelet-derived growth factor receptor precursor [synthetic construct]" 97.44 1106 100.00 100.00 1.00e-14 EMBL CAA27882 "unnamed protein product [Mus musculus]" 97.44 1098 97.37 100.00 1.42e-14 GB AAA36427 "platelet-derived growth factor receptor [Homo sapiens]" 97.44 1106 100.00 100.00 9.86e-15 GB AAA60049 "platelet-derived growth factor receptor [Homo sapiens]" 97.44 1106 100.00 100.00 1.00e-14 GB AAH32224 "Platelet-derived growth factor receptor, beta polypeptide [Homo sapiens]" 97.44 1106 100.00 100.00 1.00e-14 GB AAH55311 "Platelet derived growth factor receptor, beta polypeptide [Mus musculus]" 97.44 1099 97.37 100.00 1.40e-14 GB AAS48371 "platelet-derived growth factor receptor beta [Canis lupus familiaris]" 97.44 1103 100.00 100.00 1.41e-14 PRF 1210315A "platelet derived growth factor receptor" 97.44 1098 97.37 100.00 1.42e-14 REF NP_001003382 "platelet-derived growth factor receptor beta precursor [Canis lupus familiaris]" 97.44 1103 100.00 100.00 1.41e-14 REF NP_001069364 "platelet-derived growth factor receptor beta precursor [Bos taurus]" 97.44 1103 100.00 100.00 1.53e-14 REF NP_001139740 "platelet-derived growth factor receptor beta isoform 1 precursor [Mus musculus]" 97.44 1099 97.37 100.00 1.42e-14 REF NP_002600 "platelet-derived growth factor receptor beta precursor [Homo sapiens]" 97.44 1106 100.00 100.00 1.00e-14 REF NP_032835 "platelet-derived growth factor receptor beta isoform 2 precursor [Mus musculus]" 97.44 1098 97.37 100.00 1.42e-14 SP P05622 "RecName: Full=Platelet-derived growth factor receptor beta; Short=PDGF-R-beta; Short=PDGFR-beta; AltName: Full=Beta platelet-de" 97.44 1098 97.37 100.00 1.42e-14 SP P09619 "RecName: Full=Platelet-derived growth factor receptor beta; Short=PDGF-R-beta; Short=PDGFR-beta; AltName: Full=Beta platelet-de" 97.44 1106 100.00 100.00 1.00e-14 SP Q6QNF3 "RecName: Full=Platelet-derived growth factor receptor beta; Short=PDGF-R-beta; Short=PDGFR-beta; AltName: Full=Beta platelet-de" 97.44 1103 100.00 100.00 1.41e-14 TPG DAA27302 "TPA: platelet-derived growth factor receptor, beta polypeptide [Bos taurus]" 97.44 1103 100.00 100.00 1.53e-14 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 cow 9913 Eukaryota Metazoa Bos taurus 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 'BL 21' pMMHb stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Reconstitution in 200 mM deuterated dodecylphophocholine' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' DPC 200 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'reconstitution in 200 mM dodecylphosphocholine' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' DPC 200 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; reconstitution in 200 mM dodecylphosphocholine; 1:1 mix of 13C/15N labelled and unlabelled peptide ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' $entity 1 mM 'natural abundance' DPC 200 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'reconstitution in 200 mM dodecylphosphocholine' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' DPC 200 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_13C-filtered_13C-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered 13C-edited NOESY' _Sample_label $sample_4 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' 120 . mM pH 6.8 . pH pressure 1 . atm temperature 323 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 6.8 . pH pressure 1 . atm temperature 310 . 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 _Reference_correction_type water C 13 protons ppm 4.766 internal indirect . . . 0.251449530 'pH, temperature, ionic strength' water H 1 protons ppm 4.766 internal direct . . . 1.0 'pH, temperature, ionic strength' water N 15 protons ppm 4.766 internal indirect . . . 0.101329118 'pH, temperature, ionic strength' 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 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HNCACB' '3D HNCA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PDGFR-TM, chain 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 3.710 0.05 2 2 1 1 GLY HA3 H 3.172 0.05 2 3 1 1 GLY CA C 45.926 0.3 1 4 2 2 HIS HB2 H 3.091 0.05 2 5 2 2 HIS HD2 H 6.990 0.05 4 6 3 3 SER HA H 4.484 0.05 1 7 3 3 SER HB2 H 3.870 0.05 2 8 3 3 SER CA C 58.294 0.3 1 9 3 3 SER CB C 63.759 0.3 1 10 4 4 LEU H H 8.732 0.05 1 11 4 4 LEU HA H 4.606 0.05 1 12 4 4 LEU HB2 H 1.675 0.05 2 13 4 4 LEU HD1 H 0.906 0.05 2 14 4 4 LEU CA C 53.405 0.3 1 15 4 4 LEU CB C 41.900 0.3 1 16 4 4 LEU CD1 C 23.200 0.3 1 17 4 4 LEU N N 124.335 0.3 1 18 5 5 PRO HA H 4.530 0.05 1 19 5 5 PRO HB2 H 2.502 0.05 2 20 5 5 PRO HB3 H 1.903 0.05 2 21 5 5 PRO HG2 H 2.116 0.05 2 22 5 5 PRO HD2 H 4.051 0.05 2 23 5 5 PRO HD3 H 3.453 0.05 2 24 5 5 PRO CA C 62.836 0.3 1 25 5 5 PRO CB C 31.773 0.3 1 26 5 5 PRO CG C 27.746 0.3 1 27 5 5 PRO CD C 50.181 0.3 1 28 6 6 PHE HA H 4.204 0.05 1 29 6 6 PHE HB2 H 3.388 0.05 2 30 6 6 PHE HB3 H 3.111 0.05 2 31 6 6 PHE HD1 H 7.279 0.05 3 32 6 6 PHE HE1 H 7.208 0.05 3 33 6 6 PHE HZ H 7.091 0.05 1 34 6 6 PHE CA C 61.398 0.3 1 35 6 6 PHE CB C 38.964 0.3 1 36 6 6 PHE CD1 C 132.150 0.3 3 37 6 6 PHE CE1 C 130.712 0.3 3 38 6 6 PHE CZ C 128.698 0.3 1 39 7 7 LYS H H 8.995 0.05 1 40 7 7 LYS HA H 3.704 0.05 1 41 7 7 LYS HB2 H 1.929 0.05 2 42 7 7 LYS HB3 H 1.797 0.05 2 43 7 7 LYS HG2 H 1.550 0.05 2 44 7 7 LYS HE2 H 2.913 0.05 2 45 7 7 LYS CA C 60.247 0.3 1 46 7 7 LYS CB C 32.636 0.3 1 47 7 7 LYS CG C 25.793 0.3 1 48 7 7 LYS CD C 29.897 0.3 1 49 7 7 LYS CE C 41.552 0.3 1 50 7 7 LYS N N 116.488 0.3 1 51 8 8 VAL H H 7.413 0.05 1 52 8 8 VAL HA H 3.413 0.05 1 53 8 8 VAL HB H 2.150 0.05 1 54 8 8 VAL HG2 H 1.032 0.05 2 55 8 8 VAL CA C 67.500 0.3 1 56 8 8 VAL CB C 32.652 0.3 1 57 8 8 VAL CG1 C 23.200 0.3 1 58 8 8 VAL CG2 C 21.700 0.3 1 59 8 8 VAL N N 115.625 0.3 1 60 9 9 VAL H H 7.356 0.05 1 61 9 9 VAL HA H 3.396 0.05 1 62 9 9 VAL HB H 2.156 0.05 1 63 9 9 VAL HG2 H 0.974 0.05 2 64 9 9 VAL CA C 66.863 0.3 1 65 9 9 VAL CB C 30.910 0.3 1 66 9 9 VAL CG1 C 23.144 0.3 1 67 9 9 VAL CG2 C 21.675 0.3 2 68 9 9 VAL N N 115.588 0.3 1 69 10 10 VAL H H 7.732 0.05 1 70 10 10 VAL HA H 3.361 0.05 1 71 10 10 VAL HB H 1.830 0.05 1 72 10 10 VAL HG1 H 0.828 0.05 2 73 10 10 VAL HG2 H 0.505 0.05 2 74 10 10 VAL CA C 66.863 0.3 1 75 10 10 VAL CB C 31.198 0.3 1 76 10 10 VAL CG1 C 21.419 0.3 1 77 10 10 VAL CG2 C 23.100 0.3 1 78 10 10 VAL N N 122.762 0.3 1 79 11 11 ILE H H 7.887 0.05 1 80 11 11 ILE HA H 3.566 0.05 1 81 11 11 ILE HB H 1.830 0.05 1 82 11 11 ILE HG12 H 1.830 0.05 1 83 11 11 ILE HG13 H 1.113 0.05 1 84 11 11 ILE HG2 H 0.830 0.05 1 85 11 11 ILE HD1 H 0.770 0.05 1 86 11 11 ILE CA C 65.385 0.3 1 87 11 11 ILE CB C 37.474 0.3 1 88 11 11 ILE CG1 C 29.857 0.3 1 89 11 11 ILE CG2 C 17.680 0.3 1 90 11 11 ILE CD1 C 13.583 0.3 1 91 11 11 ILE N N 117.481 0.3 1 92 12 12 SER H H 8.090 0.05 1 93 12 12 SER HA H 3.963 0.05 1 94 12 12 SER HB2 H 3.954 0.05 2 95 12 12 SER HB3 H 3.582 0.05 2 96 12 12 SER CA C 63.699 0.3 1 97 12 12 SER CB C 62.836 0.3 1 98 12 12 SER N N 115.516 0.3 1 99 13 13 ALA H H 8.122 0.05 1 100 13 13 ALA HA H 3.902 0.05 1 101 13 13 ALA HB H 1.384 0.05 1 102 13 13 ALA CA C 55.358 0.3 1 103 13 13 ALA CB C 17.967 0.3 1 104 13 13 ALA N N 123.174 0.3 1 105 14 14 ILE H H 7.992 0.05 1 106 14 14 ILE HA H 3.536 0.05 1 107 14 14 ILE HB H 1.886 0.05 1 108 14 14 ILE HG12 H 1.900 0.05 1 109 14 14 ILE HG13 H 1.000 0.05 1 110 14 14 ILE HG2 H 0.830 0.05 1 111 14 14 ILE HD1 H 0.770 0.05 1 112 14 14 ILE CA C 65.306 0.3 1 113 14 14 ILE CB C 37.152 0.3 1 114 14 14 ILE CG1 C 29.500 0.3 1 115 14 14 ILE CG2 C 17.286 0.3 1 116 14 14 ILE CD1 C 13.379 0.3 1 117 14 14 ILE N N 116.690 0.3 1 118 15 15 LEU H H 8.400 0.05 1 119 15 15 LEU HA H 3.878 0.05 1 120 15 15 LEU HB2 H 1.819 0.05 2 121 15 15 LEU HB3 H 1.505 0.05 2 122 15 15 LEU HG H 1.765 0.05 1 123 15 15 LEU HD1 H 0.775 0.05 2 124 15 15 LEU HD2 H 0.775 0.05 2 125 15 15 LEU CA C 57.947 0.3 1 126 15 15 LEU CB C 41.052 0.3 1 127 15 15 LEU CG C 26.883 0.3 1 128 15 15 LEU CD1 C 24.904 0.3 2 129 15 15 LEU CD2 C 23.602 0.3 2 130 15 15 LEU N N 119.173 0.3 1 131 16 16 ALA H H 8.432 0.05 1 132 16 16 ALA HA H 3.799 0.05 1 133 16 16 ALA HB H 1.391 0.05 1 134 16 16 ALA CA C 55.646 0.3 1 135 16 16 ALA CB C 18.027 0.3 1 136 16 16 ALA N N 120.060 0.3 1 137 17 17 LEU H H 8.085 0.05 1 138 17 17 LEU HA H 3.927 0.05 1 139 17 17 LEU HB2 H 1.915 0.05 2 140 17 17 LEU HB3 H 1.478 0.05 2 141 17 17 LEU HG H 1.754 0.05 1 142 17 17 LEU HD1 H 0.914 0.05 2 143 17 17 LEU HD2 H 0.764 0.05 2 144 17 17 LEU CA C 58.180 0.3 1 145 17 17 LEU CB C 41.993 0.3 1 146 17 17 LEU CG C 26.950 0.3 1 147 17 17 LEU CD1 C 24.300 0.3 1 148 17 17 LEU CD2 C 23.600 0.3 1 149 17 17 LEU N N 117.358 0.3 1 150 18 18 VAL H H 8.562 0.05 1 151 18 18 VAL HA H 3.420 0.05 1 152 18 18 VAL HB H 2.322 0.05 1 153 18 18 VAL HG1 H 0.974 0.05 2 154 18 18 VAL HG2 H 0.827 0.05 2 155 18 18 VAL CA C 67.438 0.3 1 156 18 18 VAL CB C 30.900 0.3 1 157 18 18 VAL CG1 C 23.144 0.3 1 158 18 18 VAL CG2 C 21.419 0.3 1 159 18 18 VAL N N 122.222 0.3 1 160 19 19 VAL H H 8.450 0.05 1 161 19 19 VAL HA H 3.413 0.05 1 162 19 19 VAL HB H 2.158 0.05 1 163 19 19 VAL HG1 H 0.974 0.05 2 164 19 19 VAL HG2 H 0.844 0.05 2 165 19 19 VAL CA C 67.438 0.3 1 166 19 19 VAL CB C 30.900 0.3 1 167 19 19 VAL CG1 C 23.193 0.3 2 168 19 19 VAL CG2 C 21.131 0.3 1 169 19 19 VAL N N 119.536 0.3 1 170 20 20 LEU H H 8.614 0.05 1 171 20 20 LEU HA H 3.937 0.05 1 172 20 20 LEU HB2 H 1.880 0.05 2 173 20 20 LEU HB3 H 1.500 0.05 2 174 20 20 LEU HG H 1.800 0.05 1 175 20 20 LEU HD1 H 0.750 0.05 2 176 20 20 LEU CA C 58.234 0.3 1 177 20 20 LEU CB C 41.672 0.3 1 178 20 20 LEU CG C 27.046 0.3 1 179 20 20 LEU CD1 C 24.360 0.3 1 180 20 20 LEU CD2 C 23.820 0.3 1 181 20 20 LEU N N 118.337 0.3 1 182 21 21 THR H H 8.274 0.05 1 183 21 21 THR HA H 3.664 0.05 1 184 21 21 THR HB H 4.267 0.05 1 185 21 21 THR HG2 H 1.027 0.05 1 186 21 21 THR CA C 68.301 0.3 1 187 21 21 THR CB C 67.000 0.3 1 188 21 21 THR CG2 C 20.843 0.3 1 189 21 21 THR N N 119.230 0.3 1 190 22 22 ILE H H 8.150 0.05 1 191 22 22 ILE HA H 3.545 0.05 1 192 22 22 ILE HB H 2.000 0.05 1 193 22 22 ILE HG12 H 1.900 0.05 1 194 22 22 ILE HG13 H 1.000 0.05 1 195 22 22 ILE HG2 H 0.830 0.05 1 196 22 22 ILE HD1 H 0.770 0.05 1 197 22 22 ILE CA C 65.898 0.3 1 198 22 22 ILE CB C 37.193 0.3 1 199 22 22 ILE CG1 C 29.277 0.3 1 200 22 22 ILE CG2 C 17.158 0.3 1 201 22 22 ILE CD1 C 13.003 0.3 1 202 22 22 ILE N N 121.433 0.3 1 203 23 23 ILE HA H 3.546 0.05 1 204 23 23 ILE HB H 1.917 0.05 1 205 23 23 ILE HG12 H 1.890 0.05 1 206 23 23 ILE HG13 H 1.010 0.05 1 207 23 23 ILE HG2 H 0.830 0.05 1 208 23 23 ILE HD1 H 0.770 0.05 1 209 23 23 ILE CA C 65.684 0.3 1 210 23 23 ILE CB C 37.238 0.3 1 211 23 23 ILE CG1 C 29.500 0.3 1 212 23 23 ILE CG2 C 17.310 0.3 1 213 23 23 ILE CD1 C 13.282 0.3 1 214 24 24 SER H H 8.150 0.05 1 215 24 24 SER HA H 3.955 0.05 1 216 24 24 SER HB2 H 4.066 0.05 2 217 24 24 SER HB3 H 3.581 0.05 2 218 24 24 SER CA C 63.760 0.3 1 219 24 24 SER CB C 62.836 0.3 1 220 24 24 SER N N 115.951 0.3 1 221 25 25 LEU H H 8.083 0.05 1 222 25 25 LEU HA H 3.945 0.05 1 223 25 25 LEU HB2 H 1.818 0.05 2 224 25 25 LEU HB3 H 1.653 0.05 2 225 25 25 LEU HG H 1.783 0.05 1 226 25 25 LEU HD1 H 0.787 0.05 2 227 25 25 LEU HD2 H 0.765 0.05 2 228 25 25 LEU CA C 58.100 0.3 1 229 25 25 LEU CB C 41.612 0.3 1 230 25 25 LEU CG C 26.787 0.3 1 231 25 25 LEU CD1 C 25.090 0.3 2 232 25 25 LEU CD2 C 23.740 0.3 2 233 25 25 LEU N N 121.215 0.3 1 234 26 26 ILE H H 8.130 0.05 1 235 26 26 ILE HA H 3.500 0.05 1 236 26 26 ILE HB H 2.036 0.05 1 237 26 26 ILE HG12 H 1.900 0.05 1 238 26 26 ILE HG13 H 0.917 0.05 1 239 26 26 ILE HG2 H 0.937 0.05 1 240 26 26 ILE HD1 H 0.770 0.05 1 241 26 26 ILE CA C 65.651 0.3 1 242 26 26 ILE CB C 37.011 0.3 1 243 26 26 ILE CG1 C 29.277 0.3 1 244 26 26 ILE CG2 C 17.509 0.3 1 245 26 26 ILE CD1 C 13.811 0.3 1 246 26 26 ILE N N 118.641 0.3 1 247 27 27 ILE H H 8.238 0.05 1 248 27 27 ILE HA H 3.532 0.05 1 249 27 27 ILE HB H 2.026 0.05 1 250 27 27 ILE HG12 H 1.854 0.05 1 251 27 27 ILE HG13 H 1.019 0.05 1 252 27 27 ILE HG2 H 0.835 0.05 1 253 27 27 ILE HD1 H 0.774 0.05 1 254 27 27 ILE CA C 66.000 0.3 1 255 27 27 ILE CB C 37.238 0.3 1 256 27 27 ILE CG1 C 29.472 0.3 1 257 27 27 ILE CG2 C 17.104 0.3 1 258 27 27 ILE CD1 C 13.365 0.3 1 259 27 27 ILE N N 119.456 0.3 1 260 28 28 LEU H H 8.400 0.05 1 261 28 28 LEU HA H 3.943 0.05 1 262 28 28 LEU HB2 H 1.819 0.05 2 263 28 28 LEU HB3 H 1.505 0.05 2 264 28 28 LEU HD1 H 0.787 0.05 2 265 28 28 LEU HD2 H 0.765 0.05 2 266 28 28 LEU CA C 58.010 0.3 1 267 28 28 LEU CB C 41.556 0.3 1 268 28 28 LEU CD1 C 25.160 0.3 1 269 28 28 LEU CD2 C 23.969 0.3 1 270 28 28 LEU N N 119.173 0.3 1 271 29 29 ILE H H 8.439 0.05 1 272 29 29 ILE HA H 3.762 0.05 1 273 29 29 ILE HB H 2.043 0.05 1 274 29 29 ILE HG12 H 1.880 0.05 1 275 29 29 ILE HG13 H 1.010 0.05 1 276 29 29 ILE HG2 H 0.928 0.05 1 277 29 29 ILE HD1 H 0.776 0.05 1 278 29 29 ILE CA C 65.137 0.3 1 279 29 29 ILE CB C 37.525 0.3 1 280 29 29 ILE CG1 C 29.800 0.3 1 281 29 29 ILE CG2 C 17.680 0.3 1 282 29 29 ILE CD1 C 13.634 0.3 1 283 29 29 ILE N N 117.905 0.3 1 284 30 30 MET H H 8.363 0.05 1 285 30 30 MET HA H 4.198 0.05 1 286 30 30 MET HB2 H 2.768 0.05 2 287 30 30 MET HB3 H 2.554 0.05 2 288 30 30 MET HG2 H 2.336 0.05 2 289 30 30 MET HG3 H 2.052 0.05 2 290 30 30 MET HE H 2.010 0.05 1 291 30 30 MET CA C 58.809 0.3 1 292 30 30 MET CB C 32.636 0.3 1 293 30 30 MET CG C 32.061 0.3 1 294 30 30 MET CE C 17.164 0.3 1 295 30 30 MET N N 118.388 0.3 1 296 31 31 LEU H H 8.570 0.05 1 297 31 31 LEU HA H 3.954 0.05 1 298 31 31 LEU HB2 H 1.997 0.05 2 299 31 31 LEU HB3 H 1.527 0.05 2 300 31 31 LEU HG H 1.923 0.05 1 301 31 31 LEU HD1 H 0.783 0.05 2 302 31 31 LEU HD2 H 0.765 0.05 2 303 31 31 LEU CA C 58.010 0.3 1 304 31 31 LEU CB C 41.900 0.3 1 305 31 31 LEU CG C 26.660 0.3 1 306 31 31 LEU CD1 C 24.900 0.3 1 307 31 31 LEU CD2 C 23.144 0.3 1 308 31 31 LEU N N 119.261 0.3 1 309 32 32 TRP H H 8.567 0.05 1 310 32 32 TRP HA H 4.446 0.05 1 311 32 32 TRP HB2 H 3.430 0.05 2 312 32 32 TRP HB3 H 3.410 0.05 2 313 32 32 TRP HD1 H 7.183 0.05 1 314 32 32 TRP HE1 H 10.481 0.05 1 315 32 32 TRP HE3 H 7.534 0.05 1 316 32 32 TRP HZ2 H 7.485 0.05 1 317 32 32 TRP HZ3 H 6.946 0.05 1 318 32 32 TRP HH2 H 7.098 0.05 1 319 32 32 TRP CA C 58.809 0.3 1 320 32 32 TRP CB C 29.184 0.3 1 321 32 32 TRP CD1 C 125.534 0.3 1 322 32 32 TRP CE3 C 120.070 0.3 1 323 32 32 TRP CZ2 C 114.605 0.3 1 324 32 32 TRP CZ3 C 120.645 0.3 1 325 32 32 TRP CH2 C 123.521 0.3 1 326 32 32 TRP N N 120.616 0.3 1 327 32 32 TRP NE1 N 134.508 0.3 1 328 33 33 GLN H H 8.089 0.05 1 329 33 33 GLN HA H 4.036 0.05 1 330 33 33 GLN HB2 H 2.154 0.05 2 331 33 33 GLN HG2 H 2.389 0.05 2 332 33 33 GLN CA C 56.796 0.3 1 333 33 33 GLN CB C 28.897 0.3 1 334 33 33 GLN CG C 34.362 0.3 1 335 33 33 GLN N N 116.279 0.3 1 336 34 34 LYS H H 7.804 0.05 1 337 34 34 LYS HA H 4.197 0.05 1 338 34 34 LYS HB2 H 1.716 0.05 2 339 34 34 LYS HG2 H 1.465 0.05 2 340 34 34 LYS HD2 H 1.657 0.05 2 341 34 34 LYS HE2 H 2.879 0.05 2 342 34 34 LYS CA C 56.180 0.3 1 343 34 34 LYS CB C 32.696 0.3 1 344 34 34 LYS CG C 24.643 0.3 1 345 34 34 LYS CD C 28.938 0.3 1 346 34 34 LYS CE C 41.612 0.3 1 347 34 34 LYS N N 119.059 0.3 1 348 35 35 LYS H H 7.929 0.05 1 349 35 35 LYS HA H 4.433 0.05 1 350 35 35 LYS HB2 H 1.728 0.05 2 351 35 35 LYS HG2 H 1.399 0.05 2 352 35 35 LYS HD2 H 1.738 0.05 2 353 35 35 LYS HE2 H 2.866 0.05 2 354 35 35 LYS CA C 54.555 0.3 1 355 35 35 LYS CB C 32.408 0.3 1 356 35 35 LYS CG C 24.067 0.3 1 357 35 35 LYS CE C 41.610 0.3 1 358 35 35 LYS N N 122.377 0.3 1 359 36 36 PRO HA H 4.307 0.05 1 360 36 36 PRO HB2 H 2.044 0.05 2 361 36 36 PRO HB3 H 1.686 0.05 2 362 36 36 PRO HG2 H 1.934 0.05 2 363 36 36 PRO HD2 H 3.765 0.05 2 364 36 36 PRO HD3 H 3.561 0.05 2 365 36 36 PRO CA C 62.836 0.3 1 366 36 36 PRO CB C 31.773 0.3 1 367 36 36 PRO CG C 27.459 0.3 1 368 36 36 PRO CD C 50.181 0.3 1 369 37 37 ARG H H 8.128 0.05 1 370 37 37 ARG HA H 4.235 0.05 1 371 37 37 ARG HB2 H 1.696 0.05 2 372 37 37 ARG HG2 H 1.506 0.05 2 373 37 37 ARG HD2 H 3.120 0.05 2 374 37 37 ARG CA C 55.358 0.3 1 375 37 37 ARG CB C 30.910 0.3 1 376 37 37 ARG CG C 27.035 0.3 1 377 37 37 ARG CD C 42.990 0.3 1 378 37 37 ARG N N 120.373 0.3 1 379 38 38 TYR H H 8.161 0.05 1 380 38 38 TYR HA H 4.562 0.05 1 381 38 38 TYR HB2 H 3.092 0.05 2 382 38 38 TYR HB3 H 2.851 0.05 2 383 38 38 TYR HD1 H 7.099 0.05 3 384 38 38 TYR HE1 H 6.790 0.05 3 385 38 38 TYR CA C 57.371 0.3 1 386 38 38 TYR CB C 38.676 0.3 1 387 38 38 TYR CD1 C 133.013 0.3 3 388 38 38 TYR CE1 C 117.769 0.3 3 389 38 38 TYR N N 121.508 0.3 1 390 39 39 GLU H H 7.757 0.05 1 391 39 39 GLU HA H 4.082 0.05 1 392 39 39 GLU HB2 H 1.994 0.05 2 393 39 39 GLU HB3 H 1.847 0.05 2 394 39 39 GLU HG2 H 2.098 0.05 2 395 39 39 GLU HG3 H 1.984 0.05 2 396 39 39 GLU CA C 57.371 0.3 1 397 39 39 GLU CB C 31.485 0.3 1 398 39 39 GLU CG C 36.435 0.3 1 399 39 39 GLU N N 126.488 0.3 1 stop_ save_