data_19532 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of mutant dimeric TM domain of VEGFR2 receptor ; _BMRB_accession_number 19532 _BMRB_flat_file_name bmr19532.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 'original TM domain bears two substitutions: G770/E and F777/E' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Arseniev Alexander S. . 3 Lyukmanova Ekaterina N. . 4 Shulepko Mikhail A. . 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" 181 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-28 original BMRB . stop_ _Original_release_date 2013-10-07 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR spatial structure of mutant dimeric 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 S. . 3 Lyukmanova Ekaterina N. . 4 Shulepko Mikhail A. . 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 'mutant dimeric TM domain of VEGFR2 receptor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'v2e_707, 1' $v2e_707 'v2e_707, 2' $v2e_707 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_v2e_707 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common v2e_707 _Molecular_mass 4185.108 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; EKTNLEIIILVETAVIAMEF 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 GLU 13 13 THR 14 14 ALA 15 15 VAL 16 16 ILE 17 17 ALA 18 18 MET 19 19 GLU 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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $v2e_707 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 $v2e_707 'recombinant technology' . . . . 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 $v2e_707 0.6 mM 'natural abundance' $v2e_707 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 ambient . 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 'v2e_707, 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 2.200 0.0100 2 4 1 1 GLU HG2 H 2.441 0.0100 1 5 1 1 GLU HG3 H 2.441 0.0100 1 6 1 1 GLU H H 8.611 0.0100 1 7 1 1 GLU C C 176.542 0.1000 1 8 1 1 GLU CA C 56.203 0.1000 1 9 1 1 GLU CB C 28.745 0.1000 1 10 1 1 GLU CG C 34.045 0.1000 1 11 1 1 GLU N N 121.328 0.1000 1 12 2 2 LYS H H 8.561 0.0100 1 13 2 2 LYS HA H 3.971 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 1.459 0.0100 2 17 2 2 LYS HG3 H 1.349 0.0100 2 18 2 2 LYS HD2 H 1.716 0.0100 1 19 2 2 LYS HD3 H 1.716 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 176.772 0.1000 1 23 2 2 LYS CA C 59.061 0.1000 1 24 2 2 LYS CB C 31.709 0.1000 1 25 2 2 LYS CG C 24.561 0.1000 1 26 2 2 LYS CD C 28.384 0.1000 1 27 2 2 LYS CE C 41.250 0.1000 1 28 2 2 LYS N N 121.755 0.1000 1 29 3 3 THR H H 8.021 0.0100 1 30 3 3 THR HA H 3.992 0.0100 1 31 3 3 THR HB H 4.086 0.0100 1 32 3 3 THR HG1 H 4.558 0.0100 1 33 3 3 THR HG2 H 1.245 0.0100 1 34 3 3 THR C C 174.816 0.1000 1 35 3 3 THR CA C 64.722 0.1000 1 36 3 3 THR CB C 68.109 0.1000 1 37 3 3 THR CG2 C 21.604 0.1000 1 38 3 3 THR N N 113.102 0.1000 1 39 4 4 ASN H H 7.658 0.0100 1 40 4 4 ASN HA H 4.509 0.0100 1 41 4 4 ASN HB2 H 2.903 0.0100 2 42 4 4 ASN HB3 H 2.692 0.0100 2 43 4 4 ASN HD21 H 7.453 0.0100 2 44 4 4 ASN HD22 H 6.831 0.0100 2 45 4 4 ASN C C 176.357 0.1000 1 46 4 4 ASN CA C 55.145 0.1000 1 47 4 4 ASN CB C 37.451 0.1000 1 48 4 4 ASN CG C 175.448 0.1000 1 49 4 4 ASN N N 118.987 0.1000 1 50 4 4 ASN ND2 N 110.141 0.1000 1 51 5 5 LEU H H 7.795 0.0100 1 52 5 5 LEU HA H 4.036 0.0100 1 53 5 5 LEU HB2 H 1.929 0.0100 2 54 5 5 LEU HB3 H 1.826 0.0100 2 55 5 5 LEU HG H 1.813 0.0100 1 56 5 5 LEU HD1 H 0.823 0.0100 2 57 5 5 LEU HD2 H 0.919 0.0100 2 58 5 5 LEU C C 177.875 0.1000 1 59 5 5 LEU CA C 57.402 0.1000 1 60 5 5 LEU CB C 41.100 0.1000 1 61 5 5 LEU CG C 26.432 0.1000 1 62 5 5 LEU CD1 C 22.483 0.1000 1 63 5 5 LEU CD2 C 26.016 0.1000 1 64 5 5 LEU N N 118.509 0.1000 1 65 6 6 GLU H H 8.053 0.0100 1 66 6 6 GLU HA H 3.828 0.0100 1 67 6 6 GLU HB2 H 1.977 0.0100 2 68 6 6 GLU HB3 H 2.437 0.0100 2 69 6 6 GLU HG2 H 2.166 0.0100 2 70 6 6 GLU HG3 H 2.663 0.0100 2 71 6 6 GLU C C 176.892 0.1000 1 72 6 6 GLU CA C 59.213 0.1000 1 73 6 6 GLU CB C 27.065 0.1000 1 74 6 6 GLU CG C 33.760 0.1000 1 75 6 6 GLU N N 116.513 0.1000 1 76 7 7 ILE H H 7.854 0.0100 1 77 7 7 ILE HA H 3.674 0.0100 1 78 7 7 ILE HB H 2.063 0.0100 1 79 7 7 ILE HG12 H 1.077 0.0100 2 80 7 7 ILE HG13 H 1.879 0.0100 2 81 7 7 ILE HG2 H 0.904 0.0100 1 82 7 7 ILE HD1 H 0.886 0.0100 1 83 7 7 ILE C C 176.630 0.1000 1 84 7 7 ILE CA C 64.697 0.1000 1 85 7 7 ILE CB C 36.812 0.1000 1 86 7 7 ILE CG1 C 28.698 0.1000 1 87 7 7 ILE CG2 C 16.924 0.1000 1 88 7 7 ILE CD1 C 12.271 0.1000 1 89 7 7 ILE N N 118.435 0.1000 1 90 8 8 ILE H H 7.727 0.0100 1 91 8 8 ILE HA H 3.521 0.0100 1 92 8 8 ILE HB H 2.050 0.0100 1 93 8 8 ILE HG12 H 0.999 0.0100 2 94 8 8 ILE HG13 H 1.918 0.0100 2 95 8 8 ILE HG2 H 0.861 0.0100 1 96 8 8 ILE HD1 H 0.829 0.0100 1 97 8 8 ILE C C 176.772 0.1000 1 98 8 8 ILE CA C 65.329 0.1000 1 99 8 8 ILE CB C 36.806 0.1000 1 100 8 8 ILE CG1 C 28.943 0.1000 1 101 8 8 ILE CG2 C 17.075 0.1000 1 102 8 8 ILE CD1 C 12.674 0.1000 1 103 8 8 ILE N N 119.327 0.1000 1 104 9 9 ILE H H 7.843 0.0100 1 105 9 9 ILE HA H 3.889 0.0100 1 106 9 9 ILE HB H 1.972 0.0100 1 107 9 9 ILE HG12 H 1.101 0.0100 2 108 9 9 ILE HG13 H 1.874 0.0100 2 109 9 9 ILE HG2 H 0.873 0.0100 1 110 9 9 ILE HD1 H 0.897 0.0100 1 111 9 9 ILE C C 179.110 0.1000 1 112 9 9 ILE CA C 64.323 0.1000 1 113 9 9 ILE CB C 36.928 0.1000 1 114 9 9 ILE CG1 C 28.696 0.1000 1 115 9 9 ILE CG2 C 15.981 0.1000 1 116 9 9 ILE CD1 C 14.432 0.1000 1 117 9 9 ILE N N 119.384 0.1000 1 118 10 10 LEU H H 8.333 0.0100 1 119 10 10 LEU HA H 3.971 0.0100 1 120 10 10 LEU HB2 H 1.898 0.0100 2 121 10 10 LEU HB3 H 1.780 0.0100 2 122 10 10 LEU HG H 1.805 0.0100 1 123 10 10 LEU HD1 H 0.906 0.0100 2 124 10 10 LEU HD2 H 0.872 0.0100 2 125 10 10 LEU C C 177.121 0.1000 1 126 10 10 LEU CA C 58.882 0.1000 1 127 10 10 LEU CB C 41.069 0.1000 1 128 10 10 LEU CG C 26.463 0.1000 1 129 10 10 LEU CD1 C 24.221 0.1000 1 130 10 10 LEU CD2 C 23.586 0.1000 1 131 10 10 LEU N N 124.980 0.1000 1 132 11 11 VAL H H 8.270 0.0100 1 133 11 11 VAL HA H 3.499 0.0100 1 134 11 11 VAL HB H 2.154 0.0100 1 135 11 11 VAL HG1 H 0.863 0.0100 2 136 11 11 VAL HG2 H 1.033 0.0100 2 137 11 11 VAL C C 177.471 0.1000 1 138 11 11 VAL CA C 66.507 0.1000 1 139 11 11 VAL CB C 30.824 0.1000 1 140 11 11 VAL CG1 C 20.770 0.1000 1 141 11 11 VAL CG2 C 22.312 0.1000 1 142 11 11 VAL N N 117.153 0.1000 1 143 12 12 GLU H H 9.137 0.0100 1 144 12 12 GLU HA H 3.732 0.0100 1 145 12 12 GLU HB2 H 1.792 0.0100 1 146 12 12 GLU HG2 H 2.738 0.0100 2 147 12 12 GLU HG3 H 2.427 0.0100 2 148 12 12 GLU C C 177.471 0.1000 1 149 12 12 GLU CA C 61.018 0.1000 1 150 12 12 GLU CB C 26.937 0.1000 1 151 12 12 GLU CG C 33.948 0.1000 1 152 12 12 GLU N N 116.588 0.1000 1 153 13 13 THR H H 8.527 0.0100 1 154 13 13 THR HA H 3.732 0.0100 1 155 13 13 THR HB H 4.301 0.0100 1 156 13 13 THR HG1 H 4.558 0.0100 1 157 13 13 THR HG2 H 1.116 0.0100 1 158 13 13 THR C C 174.597 0.1000 1 159 13 13 THR CA C 67.291 0.1000 1 160 13 13 THR CB C 68.249 0.1000 1 161 13 13 THR CG2 C 20.523 0.1000 1 162 13 13 THR N N 116.250 0.1000 1 163 14 14 ALA H H 7.810 0.0100 1 164 14 14 ALA HA H 3.943 0.0100 1 165 14 14 ALA HB H 1.489 0.0100 1 166 14 14 ALA C C 178.455 0.1000 1 167 14 14 ALA CA C 54.946 0.1000 1 168 14 14 ALA CB C 17.106 0.1000 1 169 14 14 ALA N N 122.920 0.1000 1 170 15 15 VAL H H 8.279 0.0100 1 171 15 15 VAL HA H 3.522 0.0100 1 172 15 15 VAL HB H 2.220 0.0100 1 173 15 15 VAL HG1 H 0.927 0.0100 2 174 15 15 VAL HG2 H 0.995 0.0100 2 175 15 15 VAL C C 177.318 0.1000 1 176 15 15 VAL CA C 66.820 0.1000 1 177 15 15 VAL CB C 30.969 0.1000 1 178 15 15 VAL CG1 C 21.619 0.1000 1 179 15 15 VAL CG2 C 22.326 0.1000 1 180 15 15 VAL N N 118.461 0.1000 1 181 16 16 ILE H H 8.513 0.0100 1 182 16 16 ILE HA H 3.959 0.0100 1 183 16 16 ILE HB H 2.076 0.0100 1 184 16 16 ILE HG12 H 1.776 0.0100 2 185 16 16 ILE HG13 H 0.964 0.0100 2 186 16 16 ILE HG2 H 0.802 0.0100 1 187 16 16 ILE HD1 H 0.935 0.0100 1 188 16 16 ILE C C 179.667 0.1000 1 189 16 16 ILE CA C 64.513 0.1000 1 190 16 16 ILE CB C 36.631 0.1000 1 191 16 16 ILE CG1 C 28.642 0.1000 1 192 16 16 ILE CG2 C 15.654 0.1000 1 193 16 16 ILE CD1 C 13.019 0.1000 1 194 16 16 ILE N N 120.977 0.1000 1 195 17 17 ALA H H 8.041 0.0100 1 196 17 17 ALA HA H 4.085 0.0100 1 197 17 17 ALA HB H 1.470 0.0100 1 198 17 17 ALA C C 177.701 0.1000 1 199 17 17 ALA CA C 54.890 0.1000 1 200 17 17 ALA CB C 17.352 0.1000 1 201 17 17 ALA N N 122.195 0.1000 1 202 18 18 MET H H 8.631 0.0100 1 203 18 18 MET HA H 4.240 0.0100 1 204 18 18 MET HB2 H 2.267 0.0100 2 205 18 18 MET HB3 H 2.067 0.0100 2 206 18 18 MET HG2 H 2.479 0.0100 2 207 18 18 MET HG3 H 2.717 0.0100 2 208 18 18 MET HE H 1.931 0.0100 1 209 18 18 MET C C 177.864 0.1000 1 210 18 18 MET CA C 58.887 0.1000 1 211 18 18 MET CB C 32.366 0.1000 1 212 18 18 MET CG C 32.179 0.1000 1 213 18 18 MET CE C 16.524 0.1000 1 214 18 18 MET N N 117.769 0.1000 1 215 19 19 GLU H H 8.925 0.0100 1 216 19 19 GLU HA H 3.905 0.0100 1 217 19 19 GLU HB2 H 1.890 0.0100 2 218 19 19 GLU HB3 H 2.455 0.0100 2 219 19 19 GLU HG2 H 2.796 0.0100 1 220 19 19 GLU HG3 H 2.796 0.0100 1 221 19 19 GLU C C 176.531 0.1000 1 222 19 19 GLU CA C 59.333 0.1000 1 223 19 19 GLU CB C 27.157 0.1000 1 224 19 19 GLU CG C 34.081 0.1000 1 225 19 19 GLU N N 115.854 0.1000 1 226 20 20 PHE H H 8.114 0.0100 1 227 20 20 PHE HA H 4.178 0.0100 1 228 20 20 PHE HB2 H 3.468 0.0100 2 229 20 20 PHE HB3 H 3.211 0.0100 2 230 20 20 PHE HD1 H 7.104 0.0100 1 231 20 20 PHE HD2 H 7.104 0.0100 1 232 20 20 PHE HE1 H 6.996 0.0100 1 233 20 20 PHE HE2 H 6.996 0.0100 1 234 20 20 PHE HZ H 6.952 0.0100 1 235 20 20 PHE C C 176.051 0.1000 1 236 20 20 PHE CA C 61.141 0.1000 1 237 20 20 PHE CB C 38.231 0.1000 1 238 20 20 PHE CD1 C 131.117 0.1000 1 239 20 20 PHE CE1 C 129.638 0.1000 1 240 20 20 PHE CZ C 127.794 0.1000 1 241 20 20 PHE N N 119.967 0.1000 1 242 21 21 TRP H H 8.581 0.0100 1 243 21 21 TRP HA H 4.189 0.0100 1 244 21 21 TRP HB2 H 3.564 0.0100 2 245 21 21 TRP HB3 H 3.316 0.0100 2 246 21 21 TRP HD1 H 7.014 0.0100 1 247 21 21 TRP HE1 H 9.139 0.0100 1 248 21 21 TRP HE3 H 7.547 0.0100 1 249 21 21 TRP HZ2 H 7.240 0.0100 1 250 21 21 TRP HZ3 H 6.896 0.0100 1 251 21 21 TRP HH2 H 6.980 0.0100 1 252 21 21 TRP C C 176.652 0.1000 1 253 21 21 TRP CA C 60.373 0.1000 1 254 21 21 TRP CB C 28.221 0.1000 1 255 21 21 TRP CD1 C 124.407 0.1000 1 256 21 21 TRP CE3 C 120.221 0.1000 1 257 21 21 TRP CZ2 C 112.957 0.1000 1 258 21 21 TRP CZ3 C 120.784 0.1000 1 259 21 21 TRP CH2 C 123.235 0.1000 1 260 21 21 TRP N N 119.487 0.1000 1 261 21 21 TRP NE1 N 124.277 0.1000 1 262 22 22 LEU H H 8.140 0.0100 1 263 22 22 LEU HA H 3.749 0.0100 1 264 22 22 LEU HB2 H 1.870 0.0100 2 265 22 22 LEU HB3 H 1.620 0.0100 2 266 22 22 LEU HG H 1.849 0.0100 1 267 22 22 LEU HD1 H 0.864 0.0100 2 268 22 22 LEU HD2 H 0.784 0.0100 2 269 22 22 LEU C C 177.548 0.1000 1 270 22 22 LEU CA C 57.505 0.1000 1 271 22 22 LEU CB C 41.329 0.1000 1 272 22 22 LEU CG C 26.274 0.1000 1 273 22 22 LEU CD1 C 23.871 0.1000 1 274 22 22 LEU CD2 C 24.139 0.1000 1 275 22 22 LEU N N 116.968 0.1000 1 276 23 23 LEU H H 8.109 0.0100 1 277 23 23 LEU HA H 3.762 0.0100 1 278 23 23 LEU HB2 H 1.902 0.0100 2 279 23 23 LEU HB3 H 1.398 0.0100 2 280 23 23 LEU HG H 1.657 0.0100 1 281 23 23 LEU HD1 H 0.876 0.0100 2 282 23 23 LEU HD2 H 0.773 0.0100 2 283 23 23 LEU C C 177.559 0.1000 1 284 23 23 LEU CA C 57.922 0.1000 1 285 23 23 LEU CB C 41.351 0.1000 1 286 23 23 LEU CG C 26.466 0.1000 1 287 23 23 LEU CD1 C 24.090 0.1000 1 288 23 23 LEU CD2 C 24.107 0.1000 1 289 23 23 LEU N N 118.881 0.1000 1 290 24 24 LEU H H 8.175 0.0100 1 291 24 24 LEU HA H 3.707 0.0100 1 292 24 24 LEU HB2 H 1.463 0.0100 1 293 24 24 LEU HB3 H 1.463 0.0100 1 294 24 24 LEU HG H 1.428 0.0100 1 295 24 24 LEU HD1 H 0.668 0.0100 2 296 24 24 LEU HD2 H 0.691 0.0100 2 297 24 24 LEU C C 178.138 0.1000 1 298 24 24 LEU CA C 57.727 0.1000 1 299 24 24 LEU CB C 40.703 0.1000 1 300 24 24 LEU CG C 26.028 0.1000 1 301 24 24 LEU CD1 C 23.485 0.1000 1 302 24 24 LEU CD2 C 24.206 0.1000 1 303 24 24 LEU N N 118.480 0.1000 1 304 25 25 VAL H H 8.247 0.0100 1 305 25 25 VAL HA H 3.425 0.0100 1 306 25 25 VAL HB H 2.040 0.0100 1 307 25 25 VAL HG1 H 0.544 0.0100 2 308 25 25 VAL HG2 H 0.760 0.0100 2 309 25 25 VAL C C 177.919 0.1000 1 310 25 25 VAL CA C 66.412 0.1000 1 311 25 25 VAL CB C 30.598 0.1000 1 312 25 25 VAL CG1 C 21.601 0.1000 1 313 25 25 VAL CG2 C 20.625 0.1000 1 314 25 25 VAL N N 117.639 0.1000 1 315 26 26 ILE H H 8.202 0.0100 1 316 26 26 ILE HA H 3.592 0.0100 1 317 26 26 ILE HB H 1.918 0.0100 1 318 26 26 ILE HG12 H 1.010 0.0100 2 319 26 26 ILE HG13 H 1.731 0.0100 2 320 26 26 ILE HG2 H 0.804 0.0100 1 321 26 26 ILE HD1 H 0.727 0.0100 1 322 26 26 ILE C C 178.973 0.1000 1 323 26 26 ILE CA C 64.710 0.1000 1 324 26 26 ILE CB C 36.943 0.1000 1 325 26 26 ILE CG1 C 28.773 0.1000 1 326 26 26 ILE CG2 C 16.823 0.1000 1 327 26 26 ILE CD1 C 12.753 0.1000 1 328 26 26 ILE N N 119.157 0.1000 1 329 27 27 ILE H H 8.744 0.0100 1 330 27 27 ILE HA H 3.546 0.0100 1 331 27 27 ILE HB H 1.971 0.0100 1 332 27 27 ILE HG12 H 0.967 0.0100 2 333 27 27 ILE HG13 H 1.821 0.0100 2 334 27 27 ILE HG2 H 0.808 0.0100 1 335 27 27 ILE HD1 H 0.731 0.0100 1 336 27 27 ILE C C 177.416 0.1000 1 337 27 27 ILE CA C 65.361 0.1000 1 338 27 27 ILE CB C 36.861 0.1000 1 339 27 27 ILE CG1 C 28.856 0.1000 1 340 27 27 ILE CG2 C 16.538 0.1000 1 341 27 27 ILE CD1 C 12.622 0.1000 1 342 27 27 ILE N N 123.208 0.1000 1 343 28 28 LEU H H 8.752 0.0100 1 344 28 28 LEU HA H 3.973 0.0100 1 345 28 28 LEU HB2 H 1.908 0.0100 2 346 28 28 LEU HB3 H 1.480 0.0100 2 347 28 28 LEU HG H 1.832 0.0100 1 348 28 28 LEU HD1 H 0.842 0.0100 2 349 28 28 LEU HD2 H 0.839 0.0100 2 350 28 28 LEU C C 178.771 0.1000 1 351 28 28 LEU CA C 57.575 0.1000 1 352 28 28 LEU CB C 40.649 0.1000 1 353 28 28 LEU CG C 26.524 0.1000 1 354 28 28 LEU CD1 C 24.506 0.1000 1 355 28 28 LEU CD2 C 22.551 0.1000 1 356 28 28 LEU N N 120.044 0.1000 1 357 29 29 ARG H H 8.085 0.0100 1 358 29 29 ARG HA H 4.046 0.0100 1 359 29 29 ARG HB2 H 1.940 0.0100 2 360 29 29 ARG HB3 H 1.915 0.0100 2 361 29 29 ARG HG2 H 1.814 0.0100 2 362 29 29 ARG HG3 H 1.716 0.0100 2 363 29 29 ARG HD2 H 3.068 0.0100 2 364 29 29 ARG HD3 H 3.108 0.0100 2 365 29 29 ARG HE H 7.558 0.0100 1 366 29 29 ARG HH21 H 6.901 0.0100 1 367 29 29 ARG HH22 H 6.901 0.0100 1 368 29 29 ARG C C 177.555 0.1000 1 369 29 29 ARG CA C 57.662 0.1000 1 370 29 29 ARG CB C 29.532 0.1000 1 371 29 29 ARG CG C 27.017 0.1000 1 372 29 29 ARG CD C 42.534 0.1000 1 373 29 29 ARG N N 116.435 0.1000 1 374 29 29 ARG NE N 84.343 0.1000 1 375 29 29 ARG NH2 N 72.508 0.1000 1 376 30 30 THR H H 7.874 0.0100 1 377 30 30 THR HA H 4.078 0.0100 1 378 30 30 THR HB H 4.301 0.0100 1 379 30 30 THR HG1 H 4.558 0.0100 1 380 30 30 THR HG2 H 1.201 0.0100 1 381 30 30 THR C C 175.493 0.1000 1 382 30 30 THR CA C 64.777 0.1000 1 383 30 30 THR CB C 68.437 0.1000 1 384 30 30 THR CG2 C 20.809 0.1000 1 385 30 30 THR N N 113.598 0.1000 1 386 31 31 VAL H H 8.197 0.0100 1 387 31 31 VAL HA H 3.866 0.0100 1 388 31 31 VAL HB H 2.206 0.0100 1 389 31 31 VAL HG1 H 0.946 0.0100 2 390 31 31 VAL HG2 H 1.015 0.0100 2 391 31 31 VAL C C 176.313 0.1000 1 392 31 31 VAL CA C 64.224 0.1000 1 393 31 31 VAL CB C 31.281 0.1000 1 394 31 31 VAL CG1 C 20.725 0.1000 1 395 31 31 VAL CG2 C 21.102 0.1000 1 396 31 31 VAL N N 120.483 0.1000 1 397 32 32 LYS H H 7.954 0.0100 1 398 32 32 LYS HA H 4.200 0.0100 1 399 32 32 LYS HB3 H 1.835 0.0100 1 400 32 32 LYS HG2 H 1.496 0.0100 2 401 32 32 LYS HG3 H 1.445 0.0100 2 402 32 32 LYS HD2 H 1.672 0.0100 1 403 32 32 LYS HD3 H 1.672 0.0100 1 404 32 32 LYS HE2 H 2.965 0.0100 1 405 32 32 LYS HE3 H 2.965 0.0100 1 406 32 32 LYS C C 176.794 0.1000 1 407 32 32 LYS CA C 56.963 0.1000 1 408 32 32 LYS CB C 31.726 0.1000 1 409 32 32 LYS CG C 24.353 0.1000 1 410 32 32 LYS CD C 28.387 0.1000 1 411 32 32 LYS CE C 41.232 0.1000 1 412 32 32 LYS N N 120.587 0.1000 1 413 33 33 ARG H H 7.877 0.0100 1 414 33 33 ARG HA H 4.225 0.0100 1 415 33 33 ARG HB2 H 1.856 0.0100 2 416 33 33 ARG HB3 H 1.919 0.0100 2 417 33 33 ARG HG2 H 1.645 0.0100 2 418 33 33 ARG HG3 H 1.694 0.0100 2 419 33 33 ARG HD2 H 3.205 0.0100 1 420 33 33 ARG HD3 H 3.205 0.0100 1 421 33 33 ARG HE H 7.347 0.0100 1 422 33 33 ARG HH21 H 6.790 0.0100 1 423 33 33 ARG HH22 H 6.790 0.0100 1 424 33 33 ARG C C 176.313 0.1000 1 425 33 33 ARG CA C 56.264 0.1000 1 426 33 33 ARG CB C 29.740 0.1000 1 427 33 33 ARG CG C 26.728 0.1000 1 428 33 33 ARG CD C 42.768 0.1000 1 429 33 33 ARG N N 119.980 0.1000 1 430 33 33 ARG NE N 85.060 0.1000 1 431 33 33 ARG NH2 N 72.343 0.1000 1 432 34 34 ALA H H 8.105 0.0100 1 433 34 34 ALA HA H 4.277 0.0100 1 434 34 34 ALA HB H 1.428 0.0100 1 435 34 34 ALA C C 177.085 0.1000 1 436 34 34 ALA CA C 52.523 0.1000 1 437 34 34 ALA CB C 18.317 0.1000 1 438 34 34 ALA N N 123.682 0.1000 1 439 35 35 ASN H H 8.134 0.0100 1 440 35 35 ASN HA H 4.722 0.0100 1 441 35 35 ASN HB2 H 2.859 0.0100 2 442 35 35 ASN HB3 H 2.758 0.0100 2 443 35 35 ASN HD21 H 7.531 0.0100 2 444 35 35 ASN HD22 H 6.814 0.0100 2 445 35 35 ASN C C 174.979 0.1000 1 446 35 35 ASN CA C 52.886 0.1000 1 447 35 35 ASN CB C 38.625 0.1000 1 448 35 35 ASN CG C 176.485 0.1000 1 449 35 35 ASN N N 116.786 0.1000 1 450 35 35 ASN ND2 N 112.279 0.1000 1 451 36 36 GLY H H 8.113 0.0100 1 452 36 36 GLY HA2 H 3.943 0.0100 2 453 36 36 GLY HA3 H 4.025 0.0100 2 454 36 36 GLY C C 173.341 0.1000 1 455 36 36 GLY CA C 44.888 0.1000 1 456 36 36 GLY N N 108.843 0.1000 1 457 37 37 GLY H H 7.907 0.0100 1 458 37 37 GLY HA2 H 3.810 0.0100 1 459 37 37 GLY HA3 H 3.810 0.0100 1 460 37 37 GLY CA C 44.978 0.1000 1 461 37 37 GLY N N 114.076 0.1000 1 stop_ save_