data_19041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of dimeric VEGFR2 membrane domain in DPC micelles ; _BMRB_accession_number 19041 _BMRB_flat_file_name bmr19041.str _Entry_type original _Submission_date 2013-02-19 _Accession_date 2013-02-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Spatial structure of dimeric VEGFR2 membrane domain in DPC micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Arseniev Alexander S. . 3 Shulepko Mikhail A. . 4 Lyukmanova Ekaterina N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 169 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-10 original author . stop_ _Original_release_date 2014-03-10 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Spatial structure of dimeric VEGFR2 membrane 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 Arseniev Alexander S. . 3 Shulepko Mikhail A. . 4 Lyukmanova Ekaterina N. . 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 VEGFR2tm _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VEGFR2tm_1 $VEGFR2tm VEGFR2tm_2 $VEGFR2tm 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_VEGFR2tm _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VEGFR2tm _Molecular_mass 4131.105 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; EKTNLEIIILVGTAVIAMFF 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 VAL 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 2015-06-12 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 19531 VEGFR-2tm769 100.00 37 97.30 97.30 6.72e-14 PDB 2M59 "Spatial Structure Of Dimeric Vegfr2 Membrane Domain In Dpc Micelles" 100.00 37 100.00 100.00 8.90e-15 PDB 2MET "Nmr Spatial Structure Of The Trimeric Mutant Tm Domain Of Vegfr2 Receptor" 100.00 37 97.30 97.30 6.72e-14 DBJ BAD93138 "kinase insert domain receptor (a type III receptor tyrosine kinase) variant [Homo sapiens]" 100.00 1451 100.00 100.00 1.59e-14 EMBL CAA58268 "vascular endothelial growth factor receptor [Coturnix coturnix]" 100.00 1348 97.30 100.00 3.58e-14 GB AAB34594 "vascular endothelial growth factor receptor 2, partial [Coturnix sp. IF-1995]" 62.16 117 100.00 100.00 5.13e-06 GB AAB88005 "KDR/flk-1 protein [Homo sapiens]" 100.00 1356 100.00 100.00 1.55e-14 GB AAC16450 "vascular endothelial growth factor receptor 2 [Homo sapiens]" 100.00 1356 100.00 100.00 1.55e-14 GB AAI31823 "Kinase insert domain receptor (a type III receptor tyrosine kinase) [Homo sapiens]" 100.00 1356 100.00 100.00 1.55e-14 GB AAR26285 "vascular endothelial growth factor receptor 2 [Gallus gallus]" 100.00 1348 97.30 100.00 3.58e-14 PIR I51296 "vascular endothelial growth factor receptor 2 - quail (fragment) [Phasianidae gen. sp.]" 62.16 117 100.00 100.00 5.13e-06 REF NP_001004368 "vascular endothelial growth factor receptor 2 precursor [Gallus gallus]" 100.00 1348 97.30 100.00 3.58e-14 REF NP_002244 "vascular endothelial growth factor receptor 2 precursor [Homo sapiens]" 100.00 1356 100.00 100.00 1.55e-14 REF XP_001086814 "PREDICTED: vascular endothelial growth factor receptor 2 [Macaca mulatta]" 100.00 1361 100.00 100.00 1.56e-14 REF XP_002745866 "PREDICTED: vascular endothelial growth factor receptor 2 isoform X1 [Callithrix jacchus]" 100.00 1356 100.00 100.00 1.55e-14 REF XP_002814831 "PREDICTED: vascular endothelial growth factor receptor 2 isoform X1 [Pongo abelii]" 100.00 1356 100.00 100.00 1.55e-14 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 100.00 100.00 1.55e-14 SP P52583 "RecName: Full=Vascular endothelial growth factor receptor 2; Short=VEGFR-2; AltName: Full=Endothelial kinase receptor EK1; AltN" 100.00 1348 97.30 100.00 3.58e-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 $VEGFR2tm 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 $VEGFR2tm 'cell free synthesis' . Escherichia coli . 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 $VEGFR2tm 0.6 mM 'natural abundance' $VEGFR2tm 0.6 mM '[U-100% 13C; U-100% 15N]' DPC 48 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 VEGFR2tm_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 4.319 0.01 1 2 1 1 GLU HB2 H 2.004 0.01 2 3 1 1 GLU HB3 H 2.132 0.01 2 4 1 1 GLU HG2 H 2.328 0.01 1 5 1 1 GLU HG3 H 2.328 0.01 1 6 1 1 GLU H H 8.694 0.01 1 7 1 1 GLU C C 176.346 0.10 1 8 1 1 GLU CA C 56.482 0.10 1 9 1 1 GLU CB C 29.614 0.10 1 10 1 1 GLU CG C 35.588 0.10 1 11 1 1 GLU N N 122.078 0.10 1 12 2 2 LYS H H 8.371 0.01 1 13 2 2 LYS HA H 4.580 0.01 1 14 2 2 LYS HB2 H 1.891 0.01 1 15 2 2 LYS HB3 H 1.891 0.01 1 16 2 2 LYS HG2 H 1.474 0.01 1 17 2 2 LYS HG3 H 1.474 0.01 1 18 2 2 LYS HD2 H 1.715 0.01 1 19 2 2 LYS HD3 H 1.715 0.01 1 20 2 2 LYS HE2 H 2.995 0.01 1 21 2 2 LYS HE3 H 2.995 0.01 1 22 2 2 LYS C C 176.249 0.10 1 23 2 2 LYS CA C 57.181 0.10 1 24 2 2 LYS CB C 32.121 0.10 1 25 2 2 LYS CG C 24.366 0.10 1 26 2 2 LYS CD C 28.546 0.10 1 27 2 2 LYS CE C 41.250 0.10 1 28 2 2 LYS N N 121.643 0.10 1 29 3 3 THR H H 8.062 0.01 1 30 3 3 THR HA H 4.165 0.01 1 31 3 3 THR HB H 4.163 0.01 1 32 3 3 THR HG2 H 1.247 0.01 1 33 3 3 THR C C 174.259 0.10 1 34 3 3 THR CA C 63.240 0.10 1 35 3 3 THR CB C 68.478 0.10 1 36 3 3 THR CG2 C 21.518 0.10 1 37 3 3 THR N N 113.909 0.10 1 38 4 4 ASN H H 8.094 0.01 1 39 4 4 ASN HA H 4.613 0.01 1 40 4 4 ASN HB2 H 2.900 0.01 2 41 4 4 ASN HB3 H 2.818 0.01 2 42 4 4 ASN HD21 H 7.613 0.01 2 43 4 4 ASN HD22 H 6.833 0.01 2 44 4 4 ASN C C 175.727 0.10 1 45 4 4 ASN CA C 54.172 0.10 1 46 4 4 ASN CB C 37.630 0.10 1 47 4 4 ASN N N 120.010 0.10 1 48 4 4 ASN ND2 N 110.967 0.10 1 49 5 5 LEU H H 8.143 0.01 1 50 5 5 LEU HA H 4.066 0.01 1 51 5 5 LEU HB2 H 1.706 0.01 1 52 5 5 LEU HB3 H 1.706 0.01 1 53 5 5 LEU HG H 1.696 0.01 1 54 5 5 LEU HD1 H 0.910 0.01 2 55 5 5 LEU HD2 H 0.957 0.01 2 56 5 5 LEU C C 177.205 0.10 1 57 5 5 LEU CA C 57.390 0.10 1 58 5 5 LEU CB C 41.393 0.10 1 59 5 5 LEU CG C 26.642 0.10 1 60 5 5 LEU CD1 C 24.234 0.10 1 61 5 5 LEU CD2 C 23.599 0.10 1 62 5 5 LEU N N 121.143 0.10 1 63 6 6 GLU H H 8.425 0.01 1 64 6 6 GLU HA H 3.816 0.01 1 65 6 6 GLU HB2 H 2.289 0.01 2 66 6 6 GLU HB3 H 2.011 0.01 2 67 6 6 GLU HG2 H 2.481 0.01 2 68 6 6 GLU HG3 H 2.278 0.01 2 69 6 6 GLU C C 177.020 0.10 1 70 6 6 GLU CA C 59.733 0.10 1 71 6 6 GLU CB C 27.879 0.10 1 72 6 6 GLU CG C 34.512 0.10 1 73 6 6 GLU N N 116.843 0.10 1 74 7 7 ILE H H 7.718 0.01 1 75 7 7 ILE HA H 3.756 0.01 1 76 7 7 ILE HB H 2.041 0.01 1 77 7 7 ILE HG12 H 1.197 0.01 2 78 7 7 ILE HG13 H 1.794 0.01 2 79 7 7 ILE HG2 H 0.939 0.01 1 80 7 7 ILE HD1 H 0.899 0.01 1 81 7 7 ILE C C 176.466 0.10 1 82 7 7 ILE CA C 64.113 0.10 1 83 7 7 ILE CB C 36.990 0.10 1 84 7 7 ILE CG1 C 28.706 0.10 1 85 7 7 ILE CG2 C 17.005 0.10 1 86 7 7 ILE CD1 C 12.225 0.10 1 87 7 7 ILE N N 117.010 0.10 1 88 8 8 ILE H H 7.796 0.01 1 89 8 8 ILE HA H 3.629 0.01 1 90 8 8 ILE HB H 2.064 0.01 1 91 8 8 ILE HG12 H 1.140 0.01 2 92 8 8 ILE HG13 H 1.799 0.01 2 93 8 8 ILE HG2 H 0.927 0.01 1 94 8 8 ILE HD1 H 0.859 0.01 1 95 8 8 ILE C C 177.097 0.10 1 96 8 8 ILE CA C 64.963 0.10 1 97 8 8 ILE CB C 37.007 0.10 1 98 8 8 ILE CG1 C 28.889 0.10 1 99 8 8 ILE CG2 C 16.970 0.10 1 100 8 8 ILE CD1 C 12.688 0.10 1 101 8 8 ILE N N 119.491 0.10 1 102 9 9 ILE H H 8.242 0.01 1 103 9 9 ILE HA H 3.717 0.01 1 104 9 9 ILE HB H 1.950 0.01 1 105 9 9 ILE HG12 H 1.095 0.01 2 106 9 9 ILE HG13 H 1.790 0.01 2 107 9 9 ILE HG2 H 0.935 0.01 1 108 9 9 ILE HD1 H 0.718 0.01 1 109 9 9 ILE C C 178.010 0.10 1 110 9 9 ILE CA C 64.576 0.10 1 111 9 9 ILE CB C 36.919 0.10 1 112 9 9 ILE CG1 C 28.826 0.10 1 113 9 9 ILE CG2 C 16.907 0.10 1 114 9 9 ILE CD1 C 12.523 0.10 1 115 9 9 ILE N N 118.434 0.10 1 116 10 10 LEU H H 8.199 0.01 1 117 10 10 LEU HA H 4.082 0.01 1 118 10 10 LEU HB2 H 1.962 0.01 2 119 10 10 LEU HB3 H 1.724 0.01 2 120 10 10 LEU HG H 1.851 0.01 1 121 10 10 LEU HD1 H 0.900 0.01 2 122 10 10 LEU HD2 H 0.926 0.01 2 123 10 10 LEU C C 177.455 0.10 1 124 10 10 LEU CA C 58.429 0.10 1 125 10 10 LEU CB C 41.515 0.10 1 126 10 10 LEU CG C 26.514 0.10 1 127 10 10 LEU CD1 C 23.595 0.10 1 128 10 10 LEU CD2 C 24.224 0.10 1 129 10 10 LEU N N 122.496 0.10 1 130 11 11 VAL H H 8.620 0.01 1 131 11 11 VAL HA H 3.558 0.01 1 132 11 11 VAL HB H 2.142 0.01 1 133 11 11 VAL HG1 H 0.896 0.01 2 134 11 11 VAL HG2 H 1.062 0.01 2 135 11 11 VAL C C 177.140 0.10 1 136 11 11 VAL CA C 66.286 0.10 1 137 11 11 VAL CB C 30.916 0.10 1 138 11 11 VAL CG1 C 20.992 0.10 1 139 11 11 VAL CG2 C 22.763 0.10 1 140 11 11 VAL N N 117.697 0.10 1 141 12 12 GLY H H 8.822 0.01 1 142 12 12 GLY HA2 H 3.617 0.01 1 143 12 12 GLY HA3 H 3.617 0.01 1 144 12 12 GLY C C 178.053 0.10 1 145 12 12 GLY CA C 46.975 0.10 1 146 12 12 GLY N N 106.308 0.10 1 147 13 13 THR H H 8.290 0.01 1 148 13 13 THR HA H 3.838 0.01 1 149 13 13 THR HB H 4.299 0.01 1 150 13 13 THR HG1 H 4.824 0.01 1 151 13 13 THR HG2 H 1.210 0.01 1 152 13 13 THR C C 175.194 0.10 1 153 13 13 THR CA C 66.851 0.10 1 154 13 13 THR CB C 68.420 0.10 1 155 13 13 THR CG2 C 21.322 0.10 1 156 13 13 THR N N 114.187 0.10 1 157 14 14 ALA H H 7.831 0.01 1 158 14 14 ALA HA H 3.726 0.01 1 159 14 14 ALA HB H 1.302 0.01 1 160 14 14 ALA C C 178.216 0.10 1 161 14 14 ALA CA C 54.963 0.10 1 162 14 14 ALA CB C 17.180 0.10 1 163 14 14 ALA N N 124.415 0.10 1 164 15 15 VAL H H 8.128 0.01 1 165 15 15 VAL HA H 3.525 0.01 1 166 15 15 VAL HB H 2.205 0.01 1 167 15 15 VAL HG1 H 0.822 0.01 2 168 15 15 VAL HG2 H 1.008 0.01 2 169 15 15 VAL CA C 66.460 0.10 1 170 15 15 VAL CB C 30.720 0.10 1 171 15 15 VAL CG1 C 21.050 0.10 1 172 15 15 VAL CG2 C 22.429 0.10 1 173 15 15 VAL N N 116.690 0.10 1 174 16 16 ILE H H 7.948 0.01 1 175 16 16 ILE HA H 3.646 0.01 1 176 16 16 ILE HB H 1.902 0.01 1 177 16 16 ILE HG12 H 1.705 0.01 2 178 16 16 ILE HG13 H 1.056 0.01 2 179 16 16 ILE HG2 H 0.821 0.01 1 180 16 16 ILE HD1 H 0.695 0.01 1 181 16 16 ILE C C 176.857 0.10 1 182 16 16 ILE CA C 64.779 0.10 1 183 16 16 ILE CB C 36.712 0.10 1 184 16 16 ILE CG1 C 28.627 0.10 1 185 16 16 ILE CG2 C 16.986 0.10 1 186 16 16 ILE CD1 C 11.965 0.10 1 187 16 16 ILE N N 118.922 0.10 1 188 17 17 ALA H H 8.407 0.01 1 189 17 17 ALA HA H 3.938 0.01 1 190 17 17 ALA HB H 1.458 0.01 1 191 17 17 ALA C C 178.412 0.10 1 192 17 17 ALA CA C 55.117 0.10 1 193 17 17 ALA CB C 17.678 0.10 1 194 17 17 ALA N N 121.524 0.10 1 195 18 18 MET H H 8.322 0.01 1 196 18 18 MET HA H 4.197 0.01 1 197 18 18 MET HB2 H 2.058 0.01 2 198 18 18 MET HB3 H 2.261 0.01 2 199 18 18 MET HG2 H 2.422 0.01 2 200 18 18 MET HG3 H 2.605 0.01 2 201 18 18 MET HE H 1.853 0.01 1 202 18 18 MET C C 177.347 0.10 1 203 18 18 MET CA C 58.791 0.10 1 204 18 18 MET CB C 32.163 0.10 1 205 18 18 MET CG C 32.265 0.10 1 206 18 18 MET CE C 16.449 0.10 1 207 18 18 MET N N 116.280 0.10 1 208 19 19 PHE H H 8.402 0.01 1 209 19 19 PHE HA H 4.201 0.01 1 210 19 19 PHE HB2 H 3.152 0.01 1 211 19 19 PHE HB3 H 3.152 0.01 1 212 19 19 PHE HD1 H 6.969 0.01 1 213 19 19 PHE HD2 H 6.969 0.01 1 214 19 19 PHE HE1 H 6.938 0.01 1 215 19 19 PHE HE2 H 6.938 0.01 1 216 19 19 PHE HZ H 6.985 0.01 1 217 19 19 PHE C C 176.162 0.10 1 218 19 19 PHE CA C 60.912 0.10 1 219 19 19 PHE CB C 38.239 0.10 1 220 19 19 PHE CD1 C 129.799 0.10 1 221 19 19 PHE CE1 C 127.858 0.10 1 222 19 19 PHE CZ C 130.640 0.10 1 223 19 19 PHE N N 118.720 0.10 1 224 20 20 PHE H H 8.542 0.01 1 225 20 20 PHE HA H 4.019 0.01 1 226 20 20 PHE HB2 H 3.146 0.01 2 227 20 20 PHE HB3 H 3.013 0.01 2 228 20 20 PHE HD1 H 6.818 0.01 1 229 20 20 PHE HD2 H 6.818 0.01 1 230 20 20 PHE HE1 H 6.877 0.01 1 231 20 20 PHE HE2 H 6.877 0.01 1 232 20 20 PHE HZ H 6.963 0.01 1 233 20 20 PHE CA C 61.436 0.10 1 234 20 20 PHE CB C 38.341 0.10 1 235 20 20 PHE CD1 C 129.740 0.10 1 236 20 20 PHE CE1 C 130.793 0.10 1 237 20 20 PHE CZ C 130.655 0.10 1 238 20 20 PHE N N 118.374 0.10 1 239 21 21 TRP H H 8.530 0.01 1 240 21 21 TRP HA H 4.301 0.01 1 241 21 21 TRP HB2 H 3.298 0.01 2 242 21 21 TRP HB3 H 3.126 0.01 2 243 21 21 TRP HD1 H 7.047 0.01 1 244 21 21 TRP HE1 H 9.391 0.01 1 245 21 21 TRP HE3 H 7.502 0.01 1 246 21 21 TRP HZ2 H 7.175 0.01 1 247 21 21 TRP HZ3 H 6.837 0.01 1 248 21 21 TRP HH2 H 6.918 0.01 1 249 21 21 TRP N N 119.404 0.10 1 250 21 21 TRP NE1 N 125.306 0.10 1 251 22 22 LEU H H 8.275 0.01 1 252 22 22 LEU HA H 3.810 0.01 1 253 22 22 LEU HB2 H 1.756 0.01 2 254 22 22 LEU HB3 H 1.566 0.01 2 255 22 22 LEU HG H 1.731 0.01 1 256 22 22 LEU HD1 H 0.815 0.01 2 257 22 22 LEU HD2 H 0.722 0.01 2 258 22 22 LEU C C 177.770 0.10 1 259 22 22 LEU CA C 57.546 0.10 1 260 22 22 LEU CB C 41.091 0.10 1 261 22 22 LEU CG C 26.411 0.10 1 262 22 22 LEU CD1 C 23.868 0.10 1 263 22 22 LEU CD2 C 23.812 0.10 1 264 22 22 LEU N N 118.425 0.10 1 265 23 23 LEU H H 8.158 0.01 1 266 23 23 LEU HA H 3.803 0.01 1 267 23 23 LEU HB2 H 1.551 0.01 1 268 23 23 LEU HB3 H 1.551 0.01 1 269 23 23 LEU HG H 1.548 0.01 1 270 23 23 LEU HD1 H 0.823 0.01 2 271 23 23 LEU HD2 H 0.718 0.01 2 272 23 23 LEU C C 177.738 0.10 1 273 23 23 LEU CA C 57.717 0.10 1 274 23 23 LEU CB C 40.810 0.10 1 275 23 23 LEU CG C 26.122 0.10 1 276 23 23 LEU CD1 C 23.901 0.10 1 277 23 23 LEU CD2 C 23.719 0.10 1 278 23 23 LEU N N 118.342 0.10 1 279 24 24 LEU H H 8.060 0.01 1 280 24 24 LEU HA H 3.785 0.01 1 281 24 24 LEU HB2 H 1.562 0.01 1 282 24 24 LEU HB3 H 1.562 0.01 1 283 24 24 LEU HG H 1.479 0.01 1 284 24 24 LEU HD1 H 0.735 0.01 2 285 24 24 LEU HD2 H 0.665 0.01 2 286 24 24 LEU C C 178.031 0.10 1 287 24 24 LEU CA C 57.851 0.10 1 288 24 24 LEU CB C 40.703 0.10 1 289 24 24 LEU CG C 26.246 0.10 1 290 24 24 LEU CD1 C 23.743 0.10 1 291 24 24 LEU CD2 C 23.791 0.10 1 292 24 24 LEU N N 118.660 0.10 1 293 25 25 VAL H H 8.145 0.01 1 294 25 25 VAL HA H 3.454 0.01 1 295 25 25 VAL HB H 2.187 0.01 1 296 25 25 VAL HG1 H 0.835 0.01 2 297 25 25 VAL HG2 H 0.848 0.01 2 298 25 25 VAL C C 177.314 0.10 1 299 25 25 VAL CA C 66.805 0.10 1 300 25 25 VAL CB C 30.758 0.10 1 301 25 25 VAL CG1 C 20.975 0.10 1 302 25 25 VAL CG2 C 22.536 0.10 1 303 25 25 VAL N N 118.249 0.10 1 304 26 26 ILE H H 8.305 0.01 1 305 26 26 ILE HA H 3.589 0.01 1 306 26 26 ILE HB H 2.066 0.01 1 307 26 26 ILE HG12 H 1.083 0.01 2 308 26 26 ILE HG13 H 1.799 0.01 2 309 26 26 ILE HG2 H 0.847 0.01 1 310 26 26 ILE HD1 H 0.777 0.01 1 311 26 26 ILE C C 179.140 0.10 1 312 26 26 ILE CA C 65.005 0.10 1 313 26 26 ILE CB C 36.875 0.10 1 314 26 26 ILE CG1 C 28.773 0.10 1 315 26 26 ILE CG2 C 16.669 0.10 1 316 26 26 ILE CD1 C 12.593 0.10 1 317 26 26 ILE N N 119.609 0.10 1 318 27 27 ILE H H 8.780 0.01 1 319 27 27 ILE HA H 3.568 0.01 1 320 27 27 ILE HB H 2.036 0.01 1 321 27 27 ILE HG12 H 0.997 0.01 2 322 27 27 ILE HG13 H 1.862 0.01 2 323 27 27 ILE HG2 H 0.829 0.01 1 324 27 27 ILE HD1 H 0.771 0.01 1 325 27 27 ILE C C 177.292 0.10 1 326 27 27 ILE CA C 65.551 0.10 1 327 27 27 ILE CB C 36.941 0.10 1 328 27 27 ILE CG1 C 28.952 0.10 1 329 27 27 ILE CG2 C 16.616 0.10 1 330 27 27 ILE CD1 C 12.695 0.10 1 331 27 27 ILE N N 123.241 0.10 1 332 28 28 LEU H H 8.748 0.01 1 333 28 28 LEU HA H 3.983 0.01 1 334 28 28 LEU HB2 H 1.930 0.01 2 335 28 28 LEU HB3 H 1.519 0.01 2 336 28 28 LEU HG H 1.858 0.01 1 337 28 28 LEU HD1 H 0.859 0.01 2 338 28 28 LEU HD2 H 0.846 0.01 2 339 28 28 LEU C C 178.412 0.10 1 340 28 28 LEU CA C 57.916 0.10 1 341 28 28 LEU CB C 40.862 0.10 1 342 28 28 LEU CG C 26.569 0.10 1 343 28 28 LEU CD1 C 24.685 0.10 1 344 28 28 LEU CD2 C 22.724 0.10 1 345 28 28 LEU N N 120.378 0.10 1 346 29 29 ARG H H 8.479 0.01 1 347 29 29 ARG HA H 3.990 0.01 1 348 29 29 ARG HB2 H 1.949 0.01 1 349 29 29 ARG HB3 H 1.949 0.01 1 350 29 29 ARG HG2 H 1.825 0.01 2 351 29 29 ARG HG3 H 1.709 0.01 2 352 29 29 ARG HD2 H 3.052 0.01 2 353 29 29 ARG HD3 H 3.114 0.01 2 354 29 29 ARG HE H 7.697 0.01 1 355 29 29 ARG C C 177.684 0.10 1 356 29 29 ARG CA C 58.370 0.10 1 357 29 29 ARG CB C 29.534 0.10 1 358 29 29 ARG CG C 27.095 0.10 1 359 29 29 ARG CD C 42.814 0.10 1 360 29 29 ARG N N 117.043 0.10 1 361 29 29 ARG NE N 84.31 0.10 1 362 30 30 THR H H 7.973 0.01 1 363 30 30 THR HA H 4.016 0.01 1 364 30 30 THR HB H 4.371 0.01 1 365 30 30 THR HG2 H 1.242 0.01 1 366 30 30 THR C C 175.727 0.10 1 367 30 30 THR CA C 65.740 0.10 1 368 30 30 THR CB C 68.362 0.10 1 369 30 30 THR CG2 C 20.852 0.10 1 370 30 30 THR N N 115.547 0.10 1 371 31 31 VAL H H 8.344 0.01 1 372 31 31 VAL HA H 3.805 0.01 1 373 31 31 VAL HB H 2.219 0.01 1 374 31 31 VAL HG1 H 0.963 0.01 2 375 31 31 VAL HG2 H 1.057 0.01 2 376 31 31 VAL C C 176.694 0.10 1 377 31 31 VAL CA C 64.874 0.10 1 378 31 31 VAL CB C 31.135 0.10 1 379 31 31 VAL CG1 C 20.917 0.10 1 380 31 31 VAL CG2 C 21.563 0.10 1 381 31 31 VAL N N 120.909 0.10 1 382 32 32 LYS H H 8.082 0.01 1 383 32 32 LYS HA H 4.182 0.01 1 384 32 32 LYS HB2 H 1.943 0.01 2 385 32 32 LYS HB3 H 1.886 0.01 2 386 32 32 LYS HG2 H 1.493 0.01 1 387 32 32 LYS HG3 H 1.493 0.01 1 388 32 32 LYS HD2 H 1.696 0.01 1 389 32 32 LYS HD3 H 1.696 0.01 1 390 32 32 LYS HE2 H 2.965 0.01 1 391 32 32 LYS HE3 H 2.965 0.01 1 392 32 32 LYS C C 177.183 0.10 1 393 32 32 LYS CA C 57.422 0.10 1 394 32 32 LYS CB C 31.853 0.10 1 395 32 32 LYS CG C 24.316 0.10 1 396 32 32 LYS CD C 28.548 0.10 1 397 32 32 LYS CE C 41.232 0.10 1 398 32 32 LYS N N 120.269 0.10 1 399 33 33 ARG H H 7.885 0.01 1 400 33 33 ARG HA H 4.218 0.01 1 401 33 33 ARG HB2 H 1.939 0.01 2 402 33 33 ARG HB3 H 1.894 0.01 2 403 33 33 ARG HG2 H 1.754 0.01 2 404 33 33 ARG HG3 H 1.706 0.01 2 405 33 33 ARG HD2 H 3.217 0.01 1 406 33 33 ARG HD3 H 3.217 0.01 1 407 33 33 ARG HE H 7.403 0.01 1 408 33 33 ARG C C 176.879 0.10 1 409 33 33 ARG CA C 56.788 0.10 1 410 33 33 ARG CB C 29.932 0.10 1 411 33 33 ARG CG C 26.832 0.10 1 412 33 33 ARG CD C 42.891 0.10 1 413 33 33 ARG N N 119.458 0.10 1 414 33 33 ARG NE N 84.97 0.10 1 415 34 34 ALA H H 8.106 0.01 1 416 34 34 ALA HA H 4.279 0.01 1 417 34 34 ALA HB H 1.462 0.01 1 418 34 34 ALA C C 177.162 0.10 1 419 34 34 ALA CA C 52.702 0.10 1 420 34 34 ALA CB C 18.259 0.10 1 421 34 34 ALA N N 123.244 0.10 1 422 35 35 ASN H H 8.057 0.01 1 423 35 35 ASN HA H 4.725 0.01 1 424 35 35 ASN HB2 H 2.762 0.01 2 425 35 35 ASN HB3 H 2.892 0.01 2 426 35 35 ASN HD21 H 7.570 0.01 2 427 35 35 ASN HD22 H 6.837 0.01 2 428 35 35 ASN C C 174.912 0.10 1 429 35 35 ASN CA C 52.843 0.10 1 430 35 35 ASN CB C 38.810 0.10 1 431 35 35 ASN N N 116.546 0.10 1 432 35 35 ASN ND2 N 112.278 0.10 1 433 36 36 GLY H H 8.075 0.01 1 434 36 36 GLY HA2 H 3.979 0.01 1 435 36 36 GLY HA3 H 3.979 0.01 1 436 36 36 GLY C C 173.118 0.10 1 437 36 36 GLY CA C 45.077 0.10 1 438 36 36 GLY N N 108.684 0.10 1 439 37 37 GLY H H 7.912 0.01 1 440 37 37 GLY HA2 H 3.749 0.01 1 441 37 37 GLY HA3 H 3.749 0.01 1 442 37 37 GLY CA C 45.461 0.10 1 443 37 37 GLY N N 115.077 0.10 1 stop_ save_