data_19531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of the trimeric mutant TM domain of VEGFR2 receptor. ; _BMRB_accession_number 19531 _BMRB_flat_file_name bmr19531.str _Entry_type original _Submission_date 2013-10-02 _Accession_date 2013-10-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The TM domain of VEGRF2 bears the V/E substitution at the position 769.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Arseniev Alexander A . 3 Shulepko Mikhail . . 4 Lyukmanova Ekaterina N . 5 Kirpichnikov Mikhail P . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 "13C chemical shifts" 171 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-28 original author . stop_ _Original_release_date 2014-07-28 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR spatial structure of the trimeric mutant TM domain of VEGFR2 receptor' _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 Arseniev Alexander A . 3 Shulepko Mikhail . . 4 Lyukmanova Ekaterina N . 5 Kirpichnikov Mikhail P . stop_ _Journal_abbreviation 'To be Published' _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 'trimeric mutant TM domain of VEGFR2 receptor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VEGFR-2tm769, 1' $VEGFR-2tm769 'VEGFR-2tm769, 2' $VEGFR-2tm769 'VEGFR-2tm769, 3' $VEGFR-2tm769 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_VEGFR-2tm769 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VEGFR-2tm769 _Molecular_mass 4161.088 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; EKTNLEIIILEGTAVIAMFF WLLLVIILRTVKRANGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 LYS 3 3 THR 4 4 ASN 5 5 LEU 6 6 GLU 7 7 ILE 8 8 ILE 9 9 ILE 10 10 LEU 11 11 GLU 12 12 GLY 13 13 THR 14 14 ALA 15 15 VAL 16 16 ILE 17 17 ALA 18 18 MET 19 19 PHE 20 20 PHE 21 21 TRP 22 22 LEU 23 23 LEU 24 24 LEU 25 25 VAL 26 26 ILE 27 27 ILE 28 28 LEU 29 29 ARG 30 30 THR 31 31 VAL 32 32 LYS 33 33 ARG 34 34 ALA 35 35 ASN 36 36 GLY 37 37 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 19041 VEGFR2tm 100.00 37 97.30 97.30 6.00e-14 PDB 2M59 "Spatial Structure Of Dimeric Vegfr2 Membrane Domain In Dpc Micelles" 100.00 37 97.30 97.30 6.00e-14 PDB 2MET "Nmr Spatial Structure Of The Trimeric Mutant Tm Domain Of Vegfr2 Receptor" 100.00 37 100.00 100.00 4.49e-15 DBJ BAD93138 "kinase insert domain receptor (a type III receptor tyrosine kinase) variant [Homo sapiens]" 100.00 1451 97.30 97.30 1.14e-13 GB AAB34594 "vascular endothelial growth factor receptor 2, partial [Coturnix sp. IF-1995]" 62.16 117 100.00 100.00 5.26e-06 GB AAB88005 "KDR/flk-1 protein [Homo sapiens]" 100.00 1356 97.30 97.30 1.12e-13 GB AAC16450 "vascular endothelial growth factor receptor 2 [Homo sapiens]" 100.00 1356 97.30 97.30 1.12e-13 GB AAI31823 "Kinase insert domain receptor (a type III receptor tyrosine kinase) [Homo sapiens]" 100.00 1356 97.30 97.30 1.12e-13 GB EAX05462 "kinase insert domain receptor (a type III receptor tyrosine kinase), isoform CRA_a [Homo sapiens]" 100.00 1356 97.30 97.30 1.12e-13 PIR I51296 "vascular endothelial growth factor receptor 2 - quail (fragment) [Phasianidae gen. sp.]" 62.16 117 100.00 100.00 5.26e-06 REF NP_002244 "vascular endothelial growth factor receptor 2 precursor [Homo sapiens]" 100.00 1356 97.30 97.30 1.12e-13 REF XP_001086814 "PREDICTED: vascular endothelial growth factor receptor 2 [Macaca mulatta]" 100.00 1361 97.30 97.30 1.12e-13 REF XP_002745866 "PREDICTED: vascular endothelial growth factor receptor 2 isoform X1 [Callithrix jacchus]" 100.00 1356 97.30 97.30 1.12e-13 REF XP_002814831 "PREDICTED: vascular endothelial growth factor receptor 2 isoform X1 [Pongo abelii]" 100.00 1356 97.30 97.30 1.12e-13 REF XP_003268434 "PREDICTED: vascular endothelial growth factor receptor 2 [Nomascus leucogenys]" 100.00 1356 97.30 97.30 1.12e-13 SP P35968 "RecName: Full=Vascular endothelial growth factor receptor 2; Short=VEGFR-2; AltName: Full=Fetal liver kinase 1; Short=FLK-1; Al" 100.00 1356 97.30 97.30 1.12e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VEGFR-2tm769 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 $VEGFR-2tm769 'recombinant technology' . E. "coli - cell free" . pET20b(+) 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 $VEGFR-2tm769 0.6 mM 'natural abundance' $VEGFR-2tm769 0.6 mM '[U-100% 13C; U-100% 15N]' DPC 120 mM '[U-100% 2H]' 'sodium acetate' 20 mM '[U-99% 2H]' 'sodium azide' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_qMDD _Saveframe_category software _Name qMDD _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Orekhov, Mayzel' . . 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 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_13C,15N_-_filtered_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N - filtered NOESY-HSQC' _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' 20 . mM pH 4.5 . pH pressure 1 . atm temperature 318 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 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 'VEGFR-2tm769, 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 GLU HA H 4.354 0.0100 1 2 1 1 GLU HB2 H 2.035 0.0100 2 3 1 1 GLU HB3 H 2.145 0.0100 2 4 1 1 GLU HG2 H 2.407 0.0100 1 5 1 1 GLU HG3 H 2.407 0.0100 1 6 1 1 GLU H H 8.543 0.0100 1 7 1 1 GLU C C 176.212 0.1000 1 8 1 1 GLU CA C 56.203 0.1000 1 9 1 1 GLU CB C 28.690 0.1000 1 10 1 1 GLU CG C 33.830 0.1000 1 11 1 1 GLU N N 121.340 0.1000 1 12 2 2 LYS H H 8.417 0.0100 1 13 2 2 LYS HA H 4.158 0.0100 1 14 2 2 LYS HB2 H 1.865 0.0100 1 15 2 2 LYS HB3 H 1.865 0.0100 1 16 2 2 LYS HG2 H 1.479 0.0100 2 17 2 2 LYS HG3 H 1.407 0.0100 2 18 2 2 LYS HD2 H 1.715 0.0100 1 19 2 2 LYS HD3 H 1.715 0.0100 1 20 2 2 LYS HE2 H 2.995 0.0100 1 21 2 2 LYS HE3 H 2.995 0.0100 1 22 2 2 LYS C C 176.441 0.1000 1 23 2 2 LYS CA C 57.601 0.1000 1 24 2 2 LYS CB C 32.121 0.1000 1 25 2 2 LYS CG C 24.263 0.1000 1 26 2 2 LYS CD C 28.546 0.1000 1 27 2 2 LYS CE C 41.250 0.1000 1 28 2 2 LYS N N 121.638 0.1000 1 29 3 3 THR H H 7.990 0.0100 1 30 3 3 THR HA H 4.123 0.0100 1 31 3 3 THR HB H 4.163 0.0100 1 32 3 3 THR HG2 H 1.223 0.0100 1 33 3 3 THR C C 174.346 0.1000 1 34 3 3 THR CA C 63.394 0.1000 1 35 3 3 THR CB C 68.478 0.1000 1 36 3 3 THR CG2 C 21.546 0.1000 1 37 3 3 THR N N 114.230 0.1000 1 38 4 4 ASN H H 8.081 0.0100 1 39 4 4 ASN HA H 4.613 0.0100 1 40 4 4 ASN HB2 H 2.879 0.0100 1 41 4 4 ASN HB3 H 2.879 0.0100 1 42 4 4 ASN HD21 H 7.676 0.0100 2 43 4 4 ASN HD22 H 6.872 0.0100 2 44 4 4 ASN C C 176.190 0.1000 1 45 4 4 ASN CA C 54.387 0.1000 1 46 4 4 ASN CB C 37.862 0.1000 1 47 4 4 ASN CG C 175.448 0.1000 1 48 4 4 ASN N N 120.011 0.1000 1 49 4 4 ASN ND2 N 111.992 0.1000 1 50 5 5 LEU H H 8.267 0.0100 1 51 5 5 LEU HA H 4.066 0.0100 1 52 5 5 LEU HB2 H 1.769 0.0100 2 53 5 5 LEU HB3 H 1.649 0.0100 2 54 5 5 LEU HG H 1.713 0.0100 1 55 5 5 LEU HD1 H 0.904 0.0100 2 56 5 5 LEU HD2 H 0.930 0.0100 2 57 5 5 LEU C C 177.336 0.1000 1 58 5 5 LEU CA C 57.390 0.1000 1 59 5 5 LEU CB C 41.266 0.1000 1 60 5 5 LEU CG C 26.517 0.1000 1 61 5 5 LEU CD1 C 24.104 0.1000 1 62 5 5 LEU CD2 C 23.950 0.1000 1 63 5 5 LEU N N 121.330 0.1000 1 64 6 6 GLU H H 8.243 0.0100 1 65 6 6 GLU HA H 3.745 0.0100 1 66 6 6 GLU HB2 H 2.317 0.0100 2 67 6 6 GLU HB3 H 2.021 0.0100 2 68 6 6 GLU HG2 H 2.533 0.0100 2 69 6 6 GLU HG3 H 2.210 0.0100 2 70 6 6 GLU C C 176.943 0.1000 1 71 6 6 GLU CA C 59.511 0.1000 1 72 6 6 GLU CB C 27.497 0.1000 1 73 6 6 GLU CG C 33.218 0.1000 1 74 6 6 GLU N N 116.966 0.1000 1 75 7 7 ILE H H 7.776 0.0100 1 76 7 7 ILE HA H 3.716 0.0100 1 77 7 7 ILE HB H 2.023 0.0100 1 78 7 7 ILE HG12 H 1.219 0.0100 2 79 7 7 ILE HG13 H 1.748 0.0100 2 80 7 7 ILE HG2 H 0.919 0.0100 1 81 7 7 ILE HD1 H 0.878 0.0100 1 82 7 7 ILE C C 176.932 0.1000 1 83 7 7 ILE CA C 64.027 0.1000 1 84 7 7 ILE CB C 36.758 0.1000 1 85 7 7 ILE CG1 C 28.612 0.1000 1 86 7 7 ILE CG2 C 16.884 0.1000 1 87 7 7 ILE CD1 C 11.999 0.1000 1 88 7 7 ILE N N 117.410 0.1000 1 89 8 8 ILE H H 7.775 0.0100 1 90 8 8 ILE HA H 3.873 0.0100 1 91 8 8 ILE HB H 2.025 0.0100 1 92 8 8 ILE HG12 H 1.213 0.0100 2 93 8 8 ILE HG13 H 1.757 0.0100 2 94 8 8 ILE HG2 H 0.958 0.0100 1 95 8 8 ILE HD1 H 0.864 0.0100 1 96 8 8 ILE C C 177.565 0.1000 1 97 8 8 ILE CA C 64.395 0.1000 1 98 8 8 ILE CB C 36.982 0.1000 1 99 8 8 ILE CG1 C 28.757 0.1000 1 100 8 8 ILE CG2 C 16.975 0.1000 1 101 8 8 ILE CD1 C 12.682 0.1000 1 102 8 8 ILE N N 120.195 0.1000 1 103 9 9 ILE H H 8.251 0.0100 1 104 9 9 ILE HA H 3.769 0.0100 1 105 9 9 ILE HB H 1.956 0.0100 1 106 9 9 ILE HG12 H 1.101 0.0100 2 107 9 9 ILE HG13 H 1.771 0.0100 2 108 9 9 ILE HG2 H 0.846 0.0100 1 109 9 9 ILE HD1 H 0.760 0.0100 1 110 9 9 ILE C C 178.886 0.1000 1 111 9 9 ILE CA C 64.384 0.1000 1 112 9 9 ILE CB C 36.685 0.1000 1 113 9 9 ILE CG1 C 28.696 0.1000 1 114 9 9 ILE CG2 C 16.729 0.1000 1 115 9 9 ILE CD1 C 12.602 0.1000 1 116 9 9 ILE N N 119.224 0.1000 1 117 10 10 LEU H H 8.324 0.0100 1 118 10 10 LEU HA H 4.067 0.0100 1 119 10 10 LEU HB2 H 1.990 0.0100 2 120 10 10 LEU HB3 H 1.650 0.0100 2 121 10 10 LEU HG H 1.879 0.0100 1 122 10 10 LEU HD1 H 0.906 0.0100 2 123 10 10 LEU HD2 H 0.893 0.0100 2 124 10 10 LEU C C 177.675 0.1000 1 125 10 10 LEU CA C 58.240 0.1000 1 126 10 10 LEU CB C 41.314 0.1000 1 127 10 10 LEU CG C 26.411 0.1000 1 128 10 10 LEU CD1 C 24.601 0.1000 1 129 10 10 LEU CD2 C 23.315 0.1000 1 130 10 10 LEU N N 123.325 0.1000 1 131 11 11 GLU H H 8.813 0.0100 1 132 11 11 GLU HA H 3.873 0.0100 1 133 11 11 GLU HB2 H 2.386 0.0100 2 134 11 11 GLU HB3 H 1.930 0.0100 2 135 11 11 GLU HG2 H 2.784 0.0100 2 136 11 11 GLU HG3 H 2.168 0.0100 2 137 11 11 GLU C C 177.653 0.1000 1 138 11 11 GLU CA C 59.253 0.1000 1 139 11 11 GLU CB C 27.731 0.1000 1 140 11 11 GLU CG C 33.786 0.1000 1 141 11 11 GLU N N 117.683 0.1000 1 142 12 12 GLY H H 8.982 0.0100 1 143 12 12 GLY HA2 H 3.674 0.0100 1 144 12 12 GLY HA3 H 3.674 0.0100 1 145 12 12 GLY C C 174.335 0.1000 1 146 12 12 GLY CA C 46.866 0.1000 1 147 12 12 GLY N N 105.086 0.1000 1 148 13 13 THR H H 8.390 0.0100 1 149 13 13 THR HA H 3.807 0.0100 1 150 13 13 THR HB H 4.299 0.0100 1 151 13 13 THR HG1 H 4.824 0.0100 1 152 13 13 THR HG2 H 1.209 0.0100 1 153 13 13 THR C C 174.935 0.1000 1 154 13 13 THR CA C 67.282 0.1000 1 155 13 13 THR CB C 68.420 0.1000 1 156 13 13 THR CG2 C 21.067 0.1000 1 157 13 13 THR N N 117.460 0.1000 1 158 14 14 ALA H H 8.038 0.0100 1 159 14 14 ALA HA H 3.934 0.0100 1 160 14 14 ALA HB H 1.479 0.0100 1 161 14 14 ALA C C 178.067 0.1000 1 162 14 14 ALA CA C 54.902 0.1000 1 163 14 14 ALA CB C 17.380 0.1000 1 164 14 14 ALA N N 123.171 0.1000 1 165 15 15 VAL H H 7.806 0.0100 1 166 15 15 VAL HA H 3.543 0.0100 1 167 15 15 VAL HB H 2.234 0.0100 1 168 15 15 VAL HG1 H 0.855 0.0100 2 169 15 15 VAL HG2 H 1.073 0.0100 2 170 15 15 VAL C C 176.683 0.1000 1 171 15 15 VAL CA C 66.397 0.1000 1 172 15 15 VAL CB C 30.720 0.1000 1 173 15 15 VAL CG1 C 21.182 0.1000 1 174 15 15 VAL CG2 C 22.675 0.1000 1 175 15 15 VAL N N 116.350 0.1000 1 176 16 16 ILE H H 7.888 0.0100 1 177 16 16 ILE HA H 3.578 0.0100 1 178 16 16 ILE HB H 1.834 0.0100 1 179 16 16 ILE HG12 H 1.776 0.0100 2 180 16 16 ILE HG13 H 0.964 0.0100 2 181 16 16 ILE HG2 H 0.714 0.0100 1 182 16 16 ILE HD1 H 0.544 0.0100 1 183 16 16 ILE C C 176.725 0.1000 1 184 16 16 ILE CA C 64.497 0.1000 1 185 16 16 ILE CB C 36.631 0.1000 1 186 16 16 ILE CG1 C 28.642 0.1000 1 187 16 16 ILE CG2 C 16.986 0.1000 1 188 16 16 ILE CD1 C 12.011 0.1000 1 189 16 16 ILE N N 119.033 0.1000 1 190 17 17 ALA H H 8.339 0.0100 1 191 17 17 ALA HA H 3.755 0.0100 1 192 17 17 ALA HB H 1.206 0.0100 1 193 17 17 ALA C C 178.412 0.1000 1 194 17 17 ALA CA C 55.117 0.1000 1 195 17 17 ALA CB C 17.292 0.1000 1 196 17 17 ALA N N 121.070 0.1000 1 197 18 18 MET H H 8.083 0.0100 1 198 18 18 MET HA H 4.197 0.0100 1 199 18 18 MET HB2 H 2.216 0.0100 2 200 18 18 MET HB3 H 2.058 0.0100 2 201 18 18 MET HG2 H 2.433 0.0100 2 202 18 18 MET HG3 H 2.605 0.0100 2 203 18 18 MET HE H 1.871 0.0100 1 204 18 18 MET C C 177.183 0.1000 1 205 18 18 MET CA C 58.472 0.1000 1 206 18 18 MET CB C 32.163 0.1000 1 207 18 18 MET CG C 32.053 0.1000 1 208 18 18 MET CE C 16.592 0.1000 1 209 18 18 MET N N 115.503 0.1000 1 210 19 19 PHE H H 8.360 0.0100 1 211 19 19 PHE HA H 4.108 0.0100 1 212 19 19 PHE HB2 H 3.089 0.0100 1 213 19 19 PHE HB3 H 3.089 0.0100 1 214 19 19 PHE HD1 H 6.910 0.0100 1 215 19 19 PHE HD2 H 6.910 0.0100 1 216 19 19 PHE HE1 H 6.816 0.0100 1 217 19 19 PHE HE2 H 6.816 0.0100 1 218 19 19 PHE HZ H 6.907 0.0100 1 219 19 19 PHE C C 176.162 0.1000 1 220 19 19 PHE CA C 60.891 0.1000 1 221 19 19 PHE CB C 38.120 0.1000 1 222 19 19 PHE CD2 C 129.753 0.1000 1 223 19 19 PHE CE2 C 129.855 0.1000 1 224 19 19 PHE CZ C 127.893 0.1000 1 225 19 19 PHE N N 118.667 0.1000 1 226 20 20 PHE H H 8.405 0.0100 1 227 20 20 PHE HA H 4.007 0.0100 1 228 20 20 PHE HB2 H 3.146 0.0100 2 229 20 20 PHE HB3 H 2.996 0.0100 2 230 20 20 PHE HD1 H 6.907 0.0100 1 231 20 20 PHE HD2 H 6.907 0.0100 1 232 20 20 PHE HE1 H 6.822 0.0100 1 233 20 20 PHE HE2 H 6.822 0.0100 1 234 20 20 PHE HZ H 6.944 0.0100 1 235 20 20 PHE CA C 61.188 0.1000 1 236 20 20 PHE CB C 38.062 0.1000 1 237 20 20 PHE CD2 C 130.761 0.1000 1 238 20 20 PHE CE2 C 129.849 0.1000 1 239 20 20 PHE CZ C 127.978 0.1000 1 240 20 20 PHE N N 118.069 0.1000 1 241 21 21 TRP H H 8.406 0.0100 1 242 21 21 TRP HA H 4.331 0.0100 1 243 21 21 TRP HB2 H 3.313 0.0100 2 244 21 21 TRP HB3 H 3.247 0.0100 2 245 21 21 TRP HD1 H 7.019 0.0100 1 246 21 21 TRP HE1 H 9.411 0.0100 1 247 21 21 TRP HE3 H 7.476 0.0100 1 248 21 21 TRP HZ2 H 7.175 0.0100 1 249 21 21 TRP HZ3 H 6.826 0.0100 1 250 21 21 TRP HH2 H 6.918 0.0100 1 251 21 21 TRP N N 119.005 0.1000 1 252 21 21 TRP NE1 N 125.339 0.1000 1 253 22 22 LEU H H 8.161 0.0100 1 254 22 22 LEU HA H 3.810 0.0100 1 255 22 22 LEU HB2 H 1.635 0.0100 2 256 22 22 LEU HB3 H 1.539 0.0100 2 257 22 22 LEU HG H 1.702 0.0100 1 258 22 22 LEU HD1 H 0.826 0.0100 2 259 22 22 LEU HD2 H 0.701 0.0100 2 260 22 22 LEU C C 177.893 0.1000 1 261 22 22 LEU CA C 57.546 0.1000 1 262 22 22 LEU CB C 40.825 0.1000 1 263 22 22 LEU CG C 26.528 0.1000 1 264 22 22 LEU CD1 C 23.836 0.1000 1 265 22 22 LEU CD2 C 23.755 0.1000 1 266 22 22 LEU N N 118.489 0.1000 1 267 23 23 LEU H H 8.125 0.0100 1 268 23 23 LEU HA H 3.799 0.0100 1 269 23 23 LEU HB2 H 1.551 0.0100 1 270 23 23 LEU HB3 H 1.551 0.0100 1 271 23 23 LEU HG H 1.548 0.0100 1 272 23 23 LEU HD1 H 0.823 0.0100 2 273 23 23 LEU HD2 H 0.718 0.0100 2 274 23 23 LEU C C 177.849 0.1000 1 275 23 23 LEU CA C 57.459 0.1000 1 276 23 23 LEU CB C 40.810 0.1000 1 277 23 23 LEU CG C 26.122 0.1000 1 278 23 23 LEU CD1 C 23.901 0.1000 1 279 23 23 LEU CD2 C 23.719 0.1000 1 280 23 23 LEU N N 118.413 0.1000 1 281 24 24 LEU H H 8.136 0.0100 1 282 24 24 LEU HA H 3.762 0.0100 1 283 24 24 LEU HB2 H 1.562 0.0100 1 284 24 24 LEU HB3 H 1.562 0.0100 1 285 24 24 LEU HG H 1.529 0.0100 1 286 24 24 LEU HD1 H 0.718 0.0100 2 287 24 24 LEU HD2 H 0.663 0.0100 2 288 24 24 LEU C C 178.031 0.1000 1 289 24 24 LEU CA C 57.671 0.1000 1 290 24 24 LEU CB C 40.703 0.1000 1 291 24 24 LEU CG C 26.095 0.1000 1 292 24 24 LEU CD1 C 23.676 0.1000 1 293 24 24 LEU CD2 C 23.700 0.1000 1 294 24 24 LEU N N 118.214 0.1000 1 295 25 25 VAL H H 8.070 0.0100 1 296 25 25 VAL HA H 3.480 0.0100 1 297 25 25 VAL HB H 2.241 0.0100 1 298 25 25 VAL HG1 H 0.865 0.0100 2 299 25 25 VAL HG2 H 0.950 0.0100 2 300 25 25 VAL C C 177.205 0.1000 1 301 25 25 VAL CA C 66.663 0.1000 1 302 25 25 VAL CB C 30.678 0.1000 1 303 25 25 VAL CG1 C 20.984 0.1000 1 304 25 25 VAL CG2 C 22.343 0.1000 1 305 25 25 VAL N N 118.045 0.1000 1 306 26 26 ILE H H 8.236 0.0100 1 307 26 26 ILE HA H 3.600 0.0100 1 308 26 26 ILE HB H 2.040 0.0100 1 309 26 26 ILE HG12 H 1.083 0.0100 2 310 26 26 ILE HG13 H 1.799 0.0100 2 311 26 26 ILE HG2 H 0.855 0.0100 1 312 26 26 ILE HD1 H 0.775 0.0100 1 313 26 26 ILE C C 178.973 0.1000 1 314 26 26 ILE CA C 64.732 0.1000 1 315 26 26 ILE CB C 36.875 0.1000 1 316 26 26 ILE CG1 C 28.773 0.1000 1 317 26 26 ILE CG2 C 16.675 0.1000 1 318 26 26 ILE CD1 C 12.580 0.1000 1 319 26 26 ILE N N 119.465 0.1000 1 320 27 27 ILE H H 8.672 0.0100 1 321 27 27 ILE HA H 3.548 0.0100 1 322 27 27 ILE HB H 2.033 0.0100 1 323 27 27 ILE HG12 H 0.967 0.0100 2 324 27 27 ILE HG13 H 1.862 0.0100 2 325 27 27 ILE HG2 H 0.840 0.0100 1 326 27 27 ILE HD1 H 0.763 0.0100 1 327 27 27 ILE C C 177.205 0.1000 1 328 27 27 ILE CA C 65.539 0.1000 1 329 27 27 ILE CB C 36.861 0.1000 1 330 27 27 ILE CG1 C 28.856 0.1000 1 331 27 27 ILE CG2 C 16.606 0.1000 1 332 27 27 ILE CD1 C 12.724 0.1000 1 333 27 27 ILE N N 123.026 0.1000 1 334 28 28 LEU H H 8.700 0.0100 1 335 28 28 LEU HA H 3.967 0.0100 1 336 28 28 LEU HB2 H 1.902 0.0100 2 337 28 28 LEU HB3 H 1.538 0.0100 2 338 28 28 LEU HG H 1.832 0.0100 1 339 28 28 LEU HD1 H 0.850 0.0100 2 340 28 28 LEU HD2 H 0.847 0.0100 2 341 28 28 LEU C C 178.275 0.1000 1 342 28 28 LEU CA C 57.711 0.1000 1 343 28 28 LEU CB C 40.858 0.1000 1 344 28 28 LEU CG C 26.524 0.1000 1 345 28 28 LEU CD1 C 24.662 0.1000 1 346 28 28 LEU CD2 C 22.906 0.1000 1 347 28 28 LEU N N 120.208 0.1000 1 348 29 29 ARG H H 8.401 0.0100 1 349 29 29 ARG HA H 3.992 0.0100 1 350 29 29 ARG HB2 H 1.998 0.0100 2 351 29 29 ARG HB3 H 1.940 0.0100 2 352 29 29 ARG HG2 H 1.812 0.0100 2 353 29 29 ARG HG3 H 1.716 0.0100 2 354 29 29 ARG HD2 H 3.052 0.0100 2 355 29 29 ARG HD3 H 3.114 0.0100 2 356 29 29 ARG HE H 7.718 0.0100 1 357 29 29 ARG HH21 H 6.932 0.0100 1 358 29 29 ARG HH22 H 6.932 0.0100 1 359 29 29 ARG C C 177.555 0.1000 1 360 29 29 ARG CA C 58.169 0.1000 1 361 29 29 ARG CB C 29.514 0.1000 1 362 29 29 ARG CG C 27.017 0.1000 1 363 29 29 ARG CD C 42.814 0.1000 1 364 29 29 ARG N N 117.024 0.1000 1 365 29 29 ARG NE N 84.295 0.1000 1 366 29 29 ARG NH2 N 72.508 0.1000 1 367 30 30 THR H H 7.920 0.0100 1 368 30 30 THR HA H 3.989 0.0100 1 369 30 30 THR HB H 4.333 0.0100 1 370 30 30 THR HG2 H 1.226 0.0100 1 371 30 30 THR C C 175.667 0.1000 1 372 30 30 THR CA C 65.901 0.1000 1 373 30 30 THR CB C 68.152 0.1000 1 374 30 30 THR CG2 C 21.094 0.1000 1 375 30 30 THR N N 115.290 0.1000 1 376 31 31 VAL H H 8.296 0.0100 1 377 31 31 VAL HA H 3.796 0.0100 1 378 31 31 VAL HB H 2.219 0.0100 1 379 31 31 VAL HG1 H 0.950 0.0100 2 380 31 31 VAL HG2 H 1.038 0.0100 2 381 31 31 VAL C C 176.518 0.1000 1 382 31 31 VAL CA C 64.691 0.1000 1 383 31 31 VAL CB C 31.135 0.1000 1 384 31 31 VAL CG1 C 20.956 0.1000 1 385 31 31 VAL CG2 C 21.580 0.1000 1 386 31 31 VAL N N 120.275 0.1000 1 387 32 32 LYS H H 8.028 0.0100 1 388 32 32 LYS HA H 4.146 0.0100 1 389 32 32 LYS HB2 H 1.926 0.0100 2 390 32 32 LYS HB3 H 1.855 0.0100 2 391 32 32 LYS HG2 H 1.493 0.0100 1 392 32 32 LYS HD2 H 1.696 0.0100 1 393 32 32 LYS HD3 H 1.696 0.0100 1 394 32 32 LYS HE2 H 2.965 0.0100 1 395 32 32 LYS HE3 H 2.965 0.0100 1 396 32 32 LYS C C 177.183 0.1000 1 397 32 32 LYS CA C 57.363 0.1000 1 398 32 32 LYS CB C 31.916 0.1000 1 399 32 32 LYS CG C 24.316 0.1000 1 400 32 32 LYS CD C 28.548 0.1000 1 401 32 32 LYS CE C 41.232 0.1000 1 402 32 32 LYS N N 120.070 0.1000 1 403 33 33 ARG H H 7.862 0.0100 1 404 33 33 ARG HA H 4.225 0.0100 1 405 33 33 ARG HB2 H 1.942 0.0100 2 406 33 33 ARG HB3 H 1.894 0.0100 2 407 33 33 ARG HG2 H 1.754 0.0100 2 408 33 33 ARG HG3 H 1.694 0.0100 2 409 33 33 ARG HD2 H 3.217 0.0100 1 410 33 33 ARG HD3 H 3.217 0.0100 1 411 33 33 ARG HE H 7.417 0.0100 1 412 33 33 ARG HH21 H 6.853 0.0100 1 413 33 33 ARG HH22 H 6.853 0.0100 1 414 33 33 ARG C C 176.780 0.1000 1 415 33 33 ARG CA C 56.612 0.1000 1 416 33 33 ARG CB C 29.738 0.1000 1 417 33 33 ARG CG C 26.728 0.1000 1 418 33 33 ARG CD C 42.891 0.1000 1 419 33 33 ARG N N 119.397 0.1000 1 420 33 33 ARG NE N 84.966 0.1000 1 421 33 33 ARG NH2 N 72.343 0.1000 1 422 34 34 ALA H H 8.083 0.0100 1 423 34 34 ALA HA H 4.277 0.0100 1 424 34 34 ALA HB H 1.449 0.0100 1 425 34 34 ALA C C 177.085 0.1000 1 426 34 34 ALA CA C 52.589 0.1000 1 427 34 34 ALA CB C 18.354 0.1000 1 428 34 34 ALA N N 123.007 0.1000 1 429 35 35 ASN H H 8.042 0.0100 1 430 35 35 ASN HA H 4.735 0.0100 1 431 35 35 ASN HB2 H 2.738 0.0100 2 432 35 35 ASN HB3 H 2.892 0.0100 2 433 35 35 ASN HD21 H 7.554 0.0100 2 434 35 35 ASN HD22 H 6.799 0.0100 2 435 35 35 ASN C C 174.979 0.1000 1 436 35 35 ASN CA C 52.886 0.1000 1 437 35 35 ASN CB C 38.827 0.1000 1 438 35 35 ASN CG C 176.485 0.1000 1 439 35 35 ASN N N 116.331 0.1000 1 440 35 35 ASN ND2 N 112.142 0.1000 1 441 36 36 GLY H H 8.063 0.0100 1 442 36 36 GLY HA2 H 3.931 0.0100 2 443 36 36 GLY HA3 H 4.025 0.0100 2 444 36 36 GLY C C 173.211 0.1000 1 445 36 36 GLY CA C 44.953 0.1000 1 446 36 36 GLY N N 108.491 0.1000 1 447 37 37 GLY H H 7.928 0.0100 1 448 37 37 GLY HA2 H 3.794 0.0100 1 449 37 37 GLY HA3 H 3.794 0.0100 1 450 37 37 GLY CA C 45.126 0.1000 1 451 37 37 GLY N N 114.182 0.1000 1 stop_ save_