data_34143 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; p130Cas SH3 domain Vinculin peptide chimera ; _BMRB_accession_number 34143 _BMRB_flat_file_name bmr34143.str _Entry_type original _Submission_date 2017-05-22 _Accession_date 2017-05-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hexnerova R. . . 2 Veverka V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 540 "13C chemical shifts" 395 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34141 'CAS SH3 domain' 34142 'CAS SH3 domain PTP-PEST peptide chimera' stop_ _Original_release_date 2017-09-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of CAS SH3 domain selectivity and regulation reveals new CAS interaction partners. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28808245 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gemperle J. . . 2 Hexnerova R. . . 3 Lepsik M. . . 4 Tesina P. . . 5 Dibus M. . . 6 Novotny M. . . 7 Brabek J. . . 8 Veverka V. . . 9 Rosel D. . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 7 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8057 _Page_last 8057 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Breast cancer anti-estrogen resistance 1,Vinculin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10623.104 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GSMKYLNVLAKALYDNVAES PDELSFRKGDIMTVLERDTQ GLDGWWLCSLHGRQGIVPGN RLKILVGMYDKKPAGSGGSG SGLTDELAPPKPPLPEGEV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 LYS 5 TYR 6 LEU 7 ASN 8 VAL 9 LEU 10 ALA 11 LYS 12 ALA 13 LEU 14 TYR 15 ASP 16 ASN 17 VAL 18 ALA 19 GLU 20 SER 21 PRO 22 ASP 23 GLU 24 LEU 25 SER 26 PHE 27 ARG 28 LYS 29 GLY 30 ASP 31 ILE 32 MET 33 THR 34 VAL 35 LEU 36 GLU 37 ARG 38 ASP 39 THR 40 GLN 41 GLY 42 LEU 43 ASP 44 GLY 45 TRP 46 TRP 47 LEU 48 CYS 49 SER 50 LEU 51 HIS 52 GLY 53 ARG 54 GLN 55 GLY 56 ILE 57 VAL 58 PRO 59 GLY 60 ASN 61 ARG 62 LEU 63 LYS 64 ILE 65 LEU 66 VAL 67 GLY 68 MET 69 TYR 70 ASP 71 LYS 72 LYS 73 PRO 74 ALA 75 GLY 76 SER 77 GLY 78 GLY 79 SER 80 GLY 81 SER 82 GLY 83 LEU 84 THR 85 ASP 86 GLU 87 LEU 88 ALA 89 PRO 90 PRO 91 LYS 92 PRO 93 PRO 94 LEU 95 PRO 96 GLU 97 GLY 98 GLU 99 VAL 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens BCAR1 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM '[U-13C; U-15N]' TCEP 1 M 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address Krieger . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 LYS HA H 4.236 0.004 . 2 4 4 LYS HB2 H 1.687 0.000 . 3 4 4 LYS HB3 H 1.611 0.000 . 4 4 4 LYS HG2 H 1.278 0.000 . 5 4 4 LYS HG3 H 1.208 0.001 . 6 4 4 LYS HD2 H 1.591 0.000 . 7 4 4 LYS HD3 H 1.591 0.000 . 8 4 4 LYS HE2 H 2.924 0.000 . 9 4 4 LYS HE3 H 2.924 0.000 . 10 4 4 LYS C C 176.099 0.003 . 11 4 4 LYS CA C 56.108 0.032 . 12 4 4 LYS CB C 32.981 0.018 . 13 4 4 LYS CG C 24.554 0.005 . 14 4 4 LYS CD C 29.048 0.029 . 15 4 4 LYS CE C 42.126 0.000 . 16 5 5 TYR H H 8.012 0.002 . 17 5 5 TYR HA H 4.954 0.005 . 18 5 5 TYR HB2 H 2.886 0.006 . 19 5 5 TYR HB3 H 3.152 0.009 . 20 5 5 TYR HD1 H 7.090 0.001 . 21 5 5 TYR HD2 H 7.090 0.001 . 22 5 5 TYR HE1 H 6.769 0.001 . 23 5 5 TYR HE2 H 6.769 0.001 . 24 5 5 TYR C C 176.391 0.009 . 25 5 5 TYR CA C 55.770 0.027 . 26 5 5 TYR CB C 38.959 0.026 . 27 5 5 TYR CD1 C 132.514 0.077 . 28 5 5 TYR CE1 C 118.024 0.000 . 29 5 5 TYR N N 120.917 0.031 . 30 6 6 LEU H H 8.631 0.002 . 31 6 6 LEU HA H 4.143 0.005 . 32 6 6 LEU HB2 H 1.570 0.002 . 33 6 6 LEU HB3 H 1.369 0.002 . 34 6 6 LEU HG H 1.638 0.000 . 35 6 6 LEU HD1 H 0.674 0.000 . 36 6 6 LEU HD2 H 0.768 0.000 . 37 6 6 LEU C C 177.032 0.005 . 38 6 6 LEU CA C 56.387 0.029 . 39 6 6 LEU CB C 42.422 0.033 . 40 6 6 LEU CG C 26.728 0.038 . 41 6 6 LEU CD1 C 24.986 0.081 . 42 6 6 LEU CD2 C 23.027 0.000 . 43 6 6 LEU N N 121.799 0.011 . 44 7 7 ASN H H 8.020 0.005 . 45 7 7 ASN HA H 4.251 0.008 . 46 7 7 ASN HB2 H 2.886 0.002 . 47 7 7 ASN HB3 H 2.708 0.001 . 48 7 7 ASN HD21 H 7.376 0.001 . 49 7 7 ASN HD22 H 6.710 0.001 . 50 7 7 ASN C C 174.452 0.005 . 51 7 7 ASN CA C 54.025 0.091 . 52 7 7 ASN CB C 37.525 0.041 . 53 7 7 ASN N N 114.480 0.021 . 54 7 7 ASN ND2 N 111.639 0.004 . 55 8 8 VAL H H 7.410 0.007 . 56 8 8 VAL HA H 4.539 0.005 . 57 8 8 VAL HB H 2.098 0.002 . 58 8 8 VAL HG1 H 0.864 0.005 . 59 8 8 VAL HG2 H 0.803 0.002 . 60 8 8 VAL C C 174.282 0.006 . 61 8 8 VAL CA C 60.033 0.078 . 62 8 8 VAL CB C 33.922 0.029 . 63 8 8 VAL CG1 C 21.577 0.037 . 64 8 8 VAL CG2 C 20.123 0.118 . 65 8 8 VAL N N 114.188 0.025 . 66 9 9 LEU H H 8.466 0.001 . 67 9 9 LEU HA H 5.067 0.005 . 68 9 9 LEU HB2 H 1.775 0.007 . 69 9 9 LEU HB3 H 1.235 0.008 . 70 9 9 LEU HG H 1.688 0.014 . 71 9 9 LEU HD1 H 0.828 0.006 . 72 9 9 LEU HD2 H 0.711 0.002 . 73 9 9 LEU C C 176.376 0.007 . 74 9 9 LEU CA C 54.255 0.025 . 75 9 9 LEU CB C 44.361 0.011 . 76 9 9 LEU CG C 27.050 0.031 . 77 9 9 LEU CD1 C 25.455 0.087 . 78 9 9 LEU CD2 C 23.156 0.016 . 79 9 9 LEU N N 124.055 0.021 . 80 10 10 ALA H H 9.142 0.006 . 81 10 10 ALA HA H 5.109 0.005 . 82 10 10 ALA HB H 1.148 0.004 . 83 10 10 ALA C C 174.163 0.004 . 84 10 10 ALA CA C 50.348 0.067 . 85 10 10 ALA CB C 24.915 0.038 . 86 10 10 ALA N N 121.081 0.014 . 87 11 11 LYS H H 8.810 0.006 . 88 11 11 LYS HA H 5.183 0.005 . 89 11 11 LYS HB2 H 1.465 0.000 . 90 11 11 LYS HB3 H 1.582 0.005 . 91 11 11 LYS HG2 H 1.253 0.003 . 92 11 11 LYS HG3 H 1.173 0.005 . 93 11 11 LYS HD2 H 1.611 0.004 . 94 11 11 LYS HD3 H 1.611 0.004 . 95 11 11 LYS HE2 H 2.860 0.001 . 96 11 11 LYS HE3 H 2.860 0.001 . 97 11 11 LYS C C 175.729 0.007 . 98 11 11 LYS CA C 53.265 0.056 . 99 11 11 LYS CB C 37.062 0.042 . 100 11 11 LYS CG C 24.625 0.016 . 101 11 11 LYS CD C 30.005 0.054 . 102 11 11 LYS CE C 41.916 0.060 . 103 11 11 LYS N N 119.689 0.018 . 104 12 12 ALA H H 9.014 0.005 . 105 12 12 ALA HA H 4.494 0.004 . 106 12 12 ALA HB H 1.547 0.004 . 107 12 12 ALA C C 179.196 0.002 . 108 12 12 ALA CA C 52.307 0.014 . 109 12 12 ALA CB C 20.974 0.019 . 110 12 12 ALA N N 126.614 0.026 . 111 13 13 LEU H H 9.386 0.003 . 112 13 13 LEU HA H 3.957 0.006 . 113 13 13 LEU HB2 H 1.324 0.015 . 114 13 13 LEU HB3 H 0.837 0.000 . 115 13 13 LEU HG H 1.365 0.005 . 116 13 13 LEU HD1 H 0.714 0.001 . 117 13 13 LEU HD2 H 0.667 0.008 . 118 13 13 LEU C C 174.546 0.002 . 119 13 13 LEU CA C 55.316 0.033 . 120 13 13 LEU CB C 44.100 0.024 . 121 13 13 LEU CG C 26.643 0.061 . 122 13 13 LEU CD1 C 25.629 0.037 . 123 13 13 LEU CD2 C 21.982 0.025 . 124 13 13 LEU N N 126.969 0.011 . 125 14 14 TYR H H 7.302 0.007 . 126 14 14 TYR HA H 4.723 0.006 . 127 14 14 TYR HB2 H 2.247 0.006 . 128 14 14 TYR HB3 H 3.525 0.002 . 129 14 14 TYR HD1 H 7.014 0.001 . 130 14 14 TYR HD2 H 7.014 0.001 . 131 14 14 TYR HE1 H 6.698 0.001 . 132 14 14 TYR HE2 H 6.698 0.001 . 133 14 14 TYR C C 173.669 0.010 . 134 14 14 TYR CA C 55.010 0.100 . 135 14 14 TYR CB C 44.768 0.024 . 136 14 14 TYR CD1 C 133.683 0.003 . 137 14 14 TYR CE1 C 118.568 0.028 . 138 14 14 TYR N N 111.462 0.022 . 139 15 15 ASP H H 8.406 0.003 . 140 15 15 ASP HA H 4.575 0.009 . 141 15 15 ASP HB2 H 2.719 0.007 . 142 15 15 ASP HB3 H 2.557 0.002 . 143 15 15 ASP C C 175.531 0.005 . 144 15 15 ASP CA C 54.597 0.056 . 145 15 15 ASP CB C 42.090 0.030 . 146 15 15 ASP N N 117.130 0.023 . 147 16 16 ASN H H 8.451 0.006 . 148 16 16 ASN HA H 4.494 0.004 . 149 16 16 ASN HB2 H 1.266 0.000 . 150 16 16 ASN HB3 H 0.672 0.000 . 151 16 16 ASN HD21 H 7.053 0.000 . 152 16 16 ASN HD22 H 8.284 0.000 . 153 16 16 ASN C C 173.516 0.007 . 154 16 16 ASN CA C 54.205 0.039 . 155 16 16 ASN CB C 43.665 0.014 . 156 16 16 ASN N N 116.788 0.026 . 157 16 16 ASN ND2 N 113.939 0.000 . 158 17 17 VAL H H 8.562 0.003 . 159 17 17 VAL HA H 4.042 0.007 . 160 17 17 VAL HB H 1.828 0.002 . 161 17 17 VAL HG1 H 0.832 0.003 . 162 17 17 VAL HG2 H 0.832 0.003 . 163 17 17 VAL C C 175.006 0.003 . 164 17 17 VAL CA C 60.958 0.038 . 165 17 17 VAL CB C 32.778 0.017 . 166 17 17 VAL CG1 C 20.785 0.001 . 167 17 17 VAL N N 128.582 0.011 . 168 18 18 ALA H H 8.191 0.003 . 169 18 18 ALA HA H 3.682 0.005 . 170 18 18 ALA HB H 1.312 0.005 . 171 18 18 ALA C C 178.453 0.006 . 172 18 18 ALA CA C 53.090 0.146 . 173 18 18 ALA CB C 20.165 0.028 . 174 18 18 ALA N N 128.721 0.022 . 175 19 19 GLU H H 9.267 0.002 . 176 19 19 GLU HA H 4.375 0.007 . 177 19 19 GLU HB2 H 1.999 0.004 . 178 19 19 GLU HB3 H 2.290 0.000 . 179 19 19 GLU HG2 H 2.229 0.007 . 180 19 19 GLU HG3 H 2.146 0.001 . 181 19 19 GLU C C 175.107 0.005 . 182 19 19 GLU CA C 56.048 0.016 . 183 19 19 GLU CB C 32.314 0.047 . 184 19 19 GLU CG C 37.939 0.043 . 185 19 19 GLU N N 122.154 0.017 . 186 20 20 SER H H 7.788 0.006 . 187 20 20 SER HA H 4.870 0.001 . 188 20 20 SER HB2 H 3.847 0.000 . 189 20 20 SER HB3 H 3.719 0.000 . 190 20 20 SER C C 173.832 0.000 . 191 20 20 SER CA C 56.622 0.000 . 192 20 20 SER CB C 63.385 0.015 . 193 20 20 SER N N 115.513 0.015 . 194 21 21 PRO HA H 4.318 0.004 . 195 21 21 PRO HB2 H 1.886 0.006 . 196 21 21 PRO HB3 H 2.365 0.003 . 197 21 21 PRO HG2 H 2.056 0.005 . 198 21 21 PRO HG3 H 1.959 0.005 . 199 21 21 PRO HD2 H 3.824 0.000 . 200 21 21 PRO HD3 H 3.734 0.002 . 201 21 21 PRO C C 177.032 0.003 . 202 21 21 PRO CA C 65.401 0.130 . 203 21 21 PRO CB C 32.254 0.096 . 204 21 21 PRO CG C 27.584 0.062 . 205 21 21 PRO CD C 50.924 0.047 . 206 22 22 ASP H H 8.163 0.002 . 207 22 22 ASP HA H 4.695 0.007 . 208 22 22 ASP HB2 H 2.384 0.007 . 209 22 22 ASP HB3 H 2.786 0.005 . 210 22 22 ASP C C 175.475 0.007 . 211 22 22 ASP CA C 54.432 0.039 . 212 22 22 ASP CB C 41.306 0.023 . 213 22 22 ASP N N 114.024 0.024 . 214 23 23 GLU H H 7.505 0.007 . 215 23 23 GLU HA H 4.992 0.009 . 216 23 23 GLU HB2 H 1.725 0.004 . 217 23 23 GLU HB3 H 2.093 0.001 . 218 23 23 GLU HG2 H 2.899 0.000 . 219 23 23 GLU HG3 H 2.479 0.006 . 220 23 23 GLU C C 175.660 0.003 . 221 23 23 GLU CA C 54.901 0.062 . 222 23 23 GLU CB C 31.673 0.038 . 223 23 23 GLU CG C 36.199 0.026 . 224 23 23 GLU N N 123.349 0.020 . 225 24 24 LEU H H 8.179 0.004 . 226 24 24 LEU HA H 4.631 0.008 . 227 24 24 LEU HB2 H 1.711 0.000 . 228 24 24 LEU HB3 H 1.538 0.000 . 229 24 24 LEU HG H 1.448 0.002 . 230 24 24 LEU HD1 H 0.773 0.003 . 231 24 24 LEU HD2 H 0.772 0.003 . 232 24 24 LEU C C 176.837 0.005 . 233 24 24 LEU CA C 54.372 0.056 . 234 24 24 LEU CB C 43.518 0.048 . 235 24 24 LEU CG C 26.810 0.012 . 236 24 24 LEU CD1 C 25.548 0.048 . 237 24 24 LEU CD2 C 22.578 0.038 . 238 24 24 LEU N N 123.801 0.028 . 239 25 25 SER H H 8.041 0.002 . 240 25 25 SER HA H 4.620 0.000 . 241 25 25 SER HB2 H 4.011 0.001 . 242 25 25 SER HB3 H 3.853 0.003 . 243 25 25 SER C C 173.724 0.011 . 244 25 25 SER CA C 57.581 0.023 . 245 25 25 SER CB C 64.622 0.037 . 246 25 25 SER N N 116.796 0.015 . 247 26 26 PHE H H 8.500 0.004 . 248 26 26 PHE HA H 4.849 0.005 . 249 26 26 PHE HB2 H 3.390 0.002 . 250 26 26 PHE HB3 H 3.450 0.000 . 251 26 26 PHE HD1 H 6.824 0.004 . 252 26 26 PHE HD2 H 6.824 0.004 . 253 26 26 PHE HE1 H 7.364 0.001 . 254 26 26 PHE HE2 H 7.364 0.001 . 255 26 26 PHE HZ H 6.768 0.001 . 256 26 26 PHE C C 173.562 0.002 . 257 26 26 PHE CA C 56.780 0.050 . 258 26 26 PHE CB C 39.136 0.019 . 259 26 26 PHE CD1 C 133.517 0.021 . 260 26 26 PHE CE1 C 132.013 0.000 . 261 26 26 PHE CZ C 128.649 0.000 . 262 26 26 PHE N N 116.130 0.021 . 263 27 27 ARG H H 9.457 0.006 . 264 27 27 ARG HA H 5.066 0.007 . 265 27 27 ARG HB2 H 1.861 0.006 . 266 27 27 ARG HB3 H 1.778 0.000 . 267 27 27 ARG HG2 H 1.747 0.000 . 268 27 27 ARG HG3 H 1.647 0.000 . 269 27 27 ARG HD2 H 3.221 0.006 . 270 27 27 ARG HD3 H 3.221 0.006 . 271 27 27 ARG C C 175.575 0.007 . 272 27 27 ARG CA C 53.205 0.072 . 273 27 27 ARG CB C 32.915 0.020 . 274 27 27 ARG CG C 26.928 0.006 . 275 27 27 ARG CD C 43.070 0.010 . 276 27 27 ARG N N 121.109 0.029 . 277 28 28 LYS H H 9.119 0.004 . 278 28 28 LYS HA H 3.314 0.005 . 279 28 28 LYS HB2 H 1.622 0.005 . 280 28 28 LYS HB3 H 1.470 0.002 . 281 28 28 LYS HG2 H 1.130 0.009 . 282 28 28 LYS HG3 H 1.017 0.013 . 283 28 28 LYS HD2 H 1.612 0.001 . 284 28 28 LYS HD3 H 1.612 0.001 . 285 28 28 LYS HE2 H 2.925 0.000 . 286 28 28 LYS HE3 H 2.872 0.000 . 287 28 28 LYS C C 177.115 0.004 . 288 28 28 LYS CA C 58.793 0.054 . 289 28 28 LYS CB C 32.598 0.035 . 290 28 28 LYS CG C 24.614 0.024 . 291 28 28 LYS CD C 29.831 0.029 . 292 28 28 LYS CE C 41.948 0.006 . 293 28 28 LYS N N 122.075 0.032 . 294 29 29 GLY H H 8.931 0.005 . 295 29 29 GLY HA2 H 3.353 0.011 . 296 29 29 GLY HA3 H 4.522 0.005 . 297 29 29 GLY C C 174.168 0.009 . 298 29 29 GLY CA C 45.006 0.094 . 299 29 29 GLY N N 115.566 0.024 . 300 30 30 ASP H H 8.490 0.005 . 301 30 30 ASP HA H 4.577 0.005 . 302 30 30 ASP HB2 H 2.802 0.003 . 303 30 30 ASP HB3 H 2.369 0.000 . 304 30 30 ASP C C 174.957 0.007 . 305 30 30 ASP CA C 56.221 0.044 . 306 30 30 ASP CB C 41.492 0.007 . 307 30 30 ASP N N 122.653 0.038 . 308 31 31 ILE H H 8.150 0.001 . 309 31 31 ILE HA H 4.974 0.009 . 310 31 31 ILE HB H 1.757 0.002 . 311 31 31 ILE HG12 H 1.116 0.005 . 312 31 31 ILE HG13 H 1.675 0.002 . 313 31 31 ILE HG2 H 0.849 0.000 . 314 31 31 ILE HD1 H 0.815 0.000 . 315 31 31 ILE C C 175.237 0.004 . 316 31 31 ILE CA C 59.238 0.023 . 317 31 31 ILE CB C 38.726 0.033 . 318 31 31 ILE CG1 C 27.611 0.016 . 319 31 31 ILE CG2 C 18.349 0.023 . 320 31 31 ILE CD1 C 12.211 0.010 . 321 31 31 ILE N N 120.356 0.012 . 322 32 32 MET H H 9.113 0.005 . 323 32 32 MET HA H 4.956 0.006 . 324 32 32 MET HB2 H 1.915 0.002 . 325 32 32 MET HB3 H 1.753 0.000 . 326 32 32 MET HG2 H 2.027 0.004 . 327 32 32 MET HG3 H 1.940 0.000 . 328 32 32 MET HE H 0.875 0.001 . 329 32 32 MET C C 173.318 0.001 . 330 32 32 MET CA C 53.297 0.055 . 331 32 32 MET CB C 38.561 0.059 . 332 32 32 MET CG C 30.460 0.089 . 333 32 32 MET CE C 16.638 0.000 . 334 32 32 MET N N 123.177 0.015 . 335 33 33 THR H H 8.474 0.003 . 336 33 33 THR HA H 4.685 0.009 . 337 33 33 THR HB H 3.971 0.004 . 338 33 33 THR HG2 H 1.041 0.001 . 339 33 33 THR C C 174.359 0.002 . 340 33 33 THR CA C 62.538 0.112 . 341 33 33 THR CB C 69.873 0.115 . 342 33 33 THR CG2 C 21.980 0.009 . 343 33 33 THR N N 116.251 0.019 . 344 34 34 VAL H H 9.683 0.003 . 345 34 34 VAL HA H 4.349 0.006 . 346 34 34 VAL HB H 2.003 0.003 . 347 34 34 VAL HG1 H 0.522 0.001 . 348 34 34 VAL HG2 H 0.998 0.002 . 349 34 34 VAL C C 174.900 0.001 . 350 34 34 VAL CA C 62.656 0.047 . 351 34 34 VAL CB C 32.078 0.013 . 352 34 34 VAL CG1 C 21.657 0.004 . 353 34 34 VAL CG2 C 21.961 0.004 . 354 34 34 VAL N N 128.242 0.023 . 355 35 35 LEU H H 9.264 0.004 . 356 35 35 LEU HA H 4.400 0.013 . 357 35 35 LEU HB2 H 1.264 0.000 . 358 35 35 LEU HB3 H 0.844 0.000 . 359 35 35 LEU HG H 1.358 0.000 . 360 35 35 LEU HD1 H 0.528 0.000 . 361 35 35 LEU HD2 H 0.587 0.001 . 362 35 35 LEU C C 177.417 0.010 . 363 35 35 LEU CA C 56.221 0.117 . 364 35 35 LEU CB C 40.691 0.010 . 365 35 35 LEU CG C 27.487 0.035 . 366 35 35 LEU CD1 C 24.777 0.046 . 367 35 35 LEU CD2 C 22.537 0.016 . 368 35 35 LEU N N 127.600 0.017 . 369 36 36 GLU H H 7.834 0.004 . 370 36 36 GLU HA H 4.563 0.006 . 371 36 36 GLU HB2 H 2.140 0.004 . 372 36 36 GLU HB3 H 1.951 0.000 . 373 36 36 GLU HG2 H 2.284 0.000 . 374 36 36 GLU HG3 H 2.181 0.000 . 375 36 36 GLU C C 174.969 0.001 . 376 36 36 GLU CA C 55.736 0.019 . 377 36 36 GLU CB C 33.972 0.072 . 378 36 36 GLU CG C 36.171 0.072 . 379 36 36 GLU N N 115.035 0.018 . 380 37 37 ARG H H 8.686 0.002 . 381 37 37 ARG HA H 3.752 0.006 . 382 37 37 ARG HB2 H 1.214 0.002 . 383 37 37 ARG HB3 H 1.066 0.000 . 384 37 37 ARG HG2 H 0.611 0.000 . 385 37 37 ARG HG3 H -0.495 0.000 . 386 37 37 ARG HD2 H 2.517 0.000 . 387 37 37 ARG HD3 H 2.444 0.000 . 388 37 37 ARG C C 174.884 0.011 . 389 37 37 ARG CA C 55.707 0.032 . 390 37 37 ARG CB C 31.683 0.046 . 391 37 37 ARG CG C 26.766 0.050 . 392 37 37 ARG CD C 43.288 0.052 . 393 37 37 ARG N N 124.404 0.012 . 394 38 38 ASP H H 7.204 0.007 . 395 38 38 ASP HA H 5.139 0.005 . 396 38 38 ASP HB2 H 2.811 0.008 . 397 38 38 ASP HB3 H 2.649 0.006 . 398 38 38 ASP C C 176.963 0.003 . 399 38 38 ASP CA C 55.532 0.059 . 400 38 38 ASP CB C 38.799 0.038 . 401 38 38 ASP N N 123.764 0.030 . 402 39 39 THR H H 7.757 0.005 . 403 39 39 THR HA H 3.961 0.008 . 404 39 39 THR HB H 4.048 0.006 . 405 39 39 THR HG2 H 1.165 0.002 . 406 39 39 THR C C 174.260 0.001 . 407 39 39 THR CA C 61.910 0.034 . 408 39 39 THR CB C 69.311 0.032 . 409 39 39 THR CG2 C 18.892 0.008 . 410 39 39 THR N N 113.548 0.020 . 411 40 40 GLN H H 8.946 0.002 . 412 40 40 GLN HA H 3.871 0.006 . 413 40 40 GLN HB2 H 2.147 0.001 . 414 40 40 GLN HB3 H 2.318 0.000 . 415 40 40 GLN HG2 H 2.451 0.000 . 416 40 40 GLN HG3 H 2.326 0.000 . 417 40 40 GLN HE21 H 7.640 0.000 . 418 40 40 GLN HE22 H 6.822 0.000 . 419 40 40 GLN C C 175.887 0.007 . 420 40 40 GLN CA C 56.890 0.062 . 421 40 40 GLN CB C 27.292 0.060 . 422 40 40 GLN CG C 34.416 0.027 . 423 40 40 GLN N N 120.770 0.016 . 424 40 40 GLN NE2 N 112.370 0.001 . 425 41 41 GLY H H 8.045 0.005 . 426 41 41 GLY HA2 H 4.108 0.006 . 427 41 41 GLY HA3 H 3.771 0.005 . 428 41 41 GLY C C 174.724 0.006 . 429 41 41 GLY CA C 45.720 0.048 . 430 41 41 GLY N N 104.837 0.012 . 431 42 42 LEU H H 8.104 0.005 . 432 42 42 LEU HA H 4.421 0.005 . 433 42 42 LEU HB2 H 2.498 0.002 . 434 42 42 LEU HB3 H 1.292 0.002 . 435 42 42 LEU HG H 1.667 0.003 . 436 42 42 LEU HD1 H 0.605 0.003 . 437 42 42 LEU HD2 H 0.736 0.003 . 438 42 42 LEU C C 175.312 0.005 . 439 42 42 LEU CA C 53.102 0.061 . 440 42 42 LEU CB C 40.494 0.042 . 441 42 42 LEU CG C 25.780 0.013 . 442 42 42 LEU CD1 C 24.604 0.037 . 443 42 42 LEU CD2 C 23.117 0.029 . 444 42 42 LEU N N 124.206 0.013 . 445 43 43 ASP H H 7.878 0.003 . 446 43 43 ASP HA H 4.252 0.007 . 447 43 43 ASP HB2 H 2.621 0.007 . 448 43 43 ASP HB3 H 2.621 0.007 . 449 43 43 ASP C C 177.857 0.004 . 450 43 43 ASP CA C 56.502 0.038 . 451 43 43 ASP CB C 41.168 0.015 . 452 43 43 ASP N N 123.543 0.009 . 453 44 44 GLY H H 9.328 0.004 . 454 44 44 GLY HA2 H 3.802 0.006 . 455 44 44 GLY HA3 H 4.210 0.006 . 456 44 44 GLY C C 174.565 0.005 . 457 44 44 GLY CA C 45.440 0.038 . 458 44 44 GLY N N 112.357 0.011 . 459 45 45 TRP H H 8.608 0.004 . 460 45 45 TRP HA H 5.078 0.004 . 461 45 45 TRP HB2 H 3.483 0.006 . 462 45 45 TRP HB3 H 2.955 0.006 . 463 45 45 TRP HD1 H 6.914 0.011 . 464 45 45 TRP HE1 H 9.097 0.006 . 465 45 45 TRP HE3 H 7.271 0.002 . 466 45 45 TRP HZ2 H 7.418 0.001 . 467 45 45 TRP HZ3 H 6.821 0.001 . 468 45 45 TRP HH2 H 7.160 0.004 . 469 45 45 TRP C C 175.735 0.003 . 470 45 45 TRP CA C 56.847 0.094 . 471 45 45 TRP CB C 30.080 0.033 . 472 45 45 TRP CD1 C 126.288 0.000 . 473 45 45 TRP CE3 C 120.020 0.011 . 474 45 45 TRP CZ2 C 114.740 0.000 . 475 45 45 TRP CZ3 C 120.232 0.017 . 476 45 45 TRP CH2 C 124.493 0.000 . 477 45 45 TRP N N 123.108 0.010 . 478 45 45 TRP NE1 N 129.707 0.000 . 479 46 46 TRP H H 10.148 0.004 . 480 46 46 TRP HA H 5.705 0.005 . 481 46 46 TRP HB2 H 3.084 0.000 . 482 46 46 TRP HB3 H 3.152 0.004 . 483 46 46 TRP HD1 H 6.867 0.004 . 484 46 46 TRP HE1 H 10.892 0.000 . 485 46 46 TRP HE3 H 7.083 0.001 . 486 46 46 TRP HZ2 H 7.376 0.016 . 487 46 46 TRP HZ3 H 6.622 0.001 . 488 46 46 TRP HH2 H 7.158 0.009 . 489 46 46 TRP C C 175.387 0.006 . 490 46 46 TRP CA C 53.397 0.044 . 491 46 46 TRP CB C 31.272 0.027 . 492 46 46 TRP CD1 C 120.338 0.000 . 493 46 46 TRP CE3 C 121.665 0.028 . 494 46 46 TRP CZ2 C 114.112 0.000 . 495 46 46 TRP CZ3 C 121.328 0.000 . 496 46 46 TRP CH2 C 125.776 0.037 . 497 46 46 TRP N N 125.802 0.009 . 498 46 46 TRP NE1 N 128.631 0.032 . 499 47 47 LEU H H 9.466 0.003 . 500 47 47 LEU HA H 5.037 0.006 . 501 47 47 LEU HB2 H 1.586 0.002 . 502 47 47 LEU HB3 H 1.979 0.007 . 503 47 47 LEU HG H 1.371 0.000 . 504 47 47 LEU HD1 H 0.813 0.000 . 505 47 47 LEU HD2 H 0.948 0.003 . 506 47 47 LEU C C 176.310 0.010 . 507 47 47 LEU CA C 54.707 0.050 . 508 47 47 LEU CB C 43.749 0.038 . 509 47 47 LEU CG C 27.571 0.000 . 510 47 47 LEU CD1 C 25.679 0.073 . 511 47 47 LEU CD2 C 22.357 0.023 . 512 47 47 LEU N N 125.102 0.014 . 513 48 48 CYS H H 9.395 0.005 . 514 48 48 CYS HA H 5.580 0.006 . 515 48 48 CYS HB2 H 2.634 0.000 . 516 48 48 CYS HB3 H 2.675 0.001 . 517 48 48 CYS HG H 1.705 0.000 . 518 48 48 CYS C C 172.009 0.005 . 519 48 48 CYS CA C 57.201 0.038 . 520 48 48 CYS CB C 34.577 0.015 . 521 48 48 CYS N N 125.054 0.026 . 522 49 49 SER H H 8.986 0.004 . 523 49 49 SER HA H 5.351 0.006 . 524 49 49 SER HB2 H 3.502 0.006 . 525 49 49 SER HB3 H 3.613 0.006 . 526 49 49 SER C C 173.614 0.009 . 527 49 49 SER CA C 56.022 0.036 . 528 49 49 SER CB C 64.841 0.028 . 529 49 49 SER N N 112.715 0.017 . 530 50 50 LEU H H 9.047 0.005 . 531 50 50 LEU HA H 4.688 0.000 . 532 50 50 LEU HB2 H 1.260 0.001 . 533 50 50 LEU HB3 H 1.849 0.000 . 534 50 50 LEU HG H 1.251 0.000 . 535 50 50 LEU HD1 H 1.051 0.000 . 536 50 50 LEU HD2 H 0.646 0.001 . 537 50 50 LEU C C 175.797 0.000 . 538 50 50 LEU CA C 54.046 0.053 . 539 50 50 LEU CB C 45.614 0.011 . 540 50 50 LEU CG C 27.648 0.000 . 541 50 50 LEU CD1 C 27.430 0.000 . 542 50 50 LEU CD2 C 23.092 0.011 . 543 50 50 LEU N N 129.261 0.024 . 544 51 51 HIS H H 9.539 0.007 . 545 51 51 HIS HA H 4.468 0.004 . 546 51 51 HIS HB2 H 3.319 0.001 . 547 51 51 HIS HB3 H 3.319 0.001 . 548 51 51 HIS HD2 H 7.097 0.003 . 549 51 51 HIS HE1 H 7.962 0.000 . 550 51 51 HIS C C 175.809 0.005 . 551 51 51 HIS CA C 56.530 0.105 . 552 51 51 HIS CB C 28.557 0.031 . 553 51 51 HIS CD2 C 119.400 0.021 . 554 51 51 HIS N N 126.252 0.000 . 555 52 52 GLY H H 8.598 0.003 . 556 52 52 GLY HA2 H 4.243 0.008 . 557 52 52 GLY HA3 H 3.559 0.006 . 558 52 52 GLY C C 173.571 0.001 . 559 52 52 GLY CA C 45.481 0.039 . 560 52 52 GLY N N 104.343 0.018 . 561 53 53 ARG H H 7.907 0.005 . 562 53 53 ARG HA H 4.637 0.005 . 563 53 53 ARG HB2 H 1.871 0.000 . 564 53 53 ARG HB3 H 1.936 0.002 . 565 53 53 ARG HG2 H 1.726 0.002 . 566 53 53 ARG HG3 H 1.586 0.011 . 567 53 53 ARG HD2 H 3.298 0.003 . 568 53 53 ARG HD3 H 3.263 0.004 . 569 53 53 ARG C C 174.431 0.000 . 570 53 53 ARG CA C 54.874 0.052 . 571 53 53 ARG CB C 32.093 0.012 . 572 53 53 ARG CG C 27.596 0.000 . 573 53 53 ARG CD C 43.611 0.030 . 574 53 53 ARG N N 122.016 0.015 . 575 54 54 GLN H H 8.566 0.002 . 576 54 54 GLN HA H 5.662 0.005 . 577 54 54 GLN HB2 H 1.964 0.000 . 578 54 54 GLN HB3 H 1.914 0.000 . 579 54 54 GLN HG2 H 2.292 0.004 . 580 54 54 GLN HG3 H 2.137 0.003 . 581 54 54 GLN HE21 H 7.439 0.000 . 582 54 54 GLN HE22 H 6.705 0.000 . 583 54 54 GLN C C 176.466 0.001 . 584 54 54 GLN CA C 54.198 0.022 . 585 54 54 GLN CB C 31.288 0.072 . 586 54 54 GLN CG C 34.719 0.026 . 587 54 54 GLN N N 122.076 0.015 . 588 54 54 GLN NE2 N 110.495 0.001 . 589 55 55 GLY H H 8.808 0.005 . 590 55 55 GLY HA2 H 4.368 0.005 . 591 55 55 GLY HA3 H 4.115 0.005 . 592 55 55 GLY C C 171.676 0.001 . 593 55 55 GLY CA C 45.509 0.066 . 594 55 55 GLY N N 110.257 0.007 . 595 56 56 ILE H H 8.667 0.005 . 596 56 56 ILE HA H 5.870 0.006 . 597 56 56 ILE HB H 2.023 0.000 . 598 56 56 ILE HG12 H 1.308 0.002 . 599 56 56 ILE HG13 H 0.603 0.000 . 600 56 56 ILE HG2 H 0.844 0.000 . 601 56 56 ILE HD1 H -0.002 0.002 . 602 56 56 ILE C C 176.531 0.002 . 603 56 56 ILE CA C 60.755 0.043 . 604 56 56 ILE CB C 40.591 0.042 . 605 56 56 ILE CG1 C 25.435 0.026 . 606 56 56 ILE CG2 C 18.625 0.012 . 607 56 56 ILE CD1 C 12.936 0.036 . 608 56 56 ILE N N 113.609 0.024 . 609 57 57 VAL H H 9.423 0.005 . 610 57 57 VAL HA H 5.218 0.002 . 611 57 57 VAL HB H 2.181 0.005 . 612 57 57 VAL HG1 H 1.069 0.003 . 613 57 57 VAL HG2 H 1.069 0.003 . 614 57 57 VAL C C 173.358 0.000 . 615 57 57 VAL CA C 58.529 0.031 . 616 57 57 VAL CB C 37.535 0.016 . 617 57 57 VAL CG1 C 23.673 0.024 . 618 57 57 VAL N N 116.910 0.019 . 619 58 58 PRO HA H 3.610 0.004 . 620 58 58 PRO HB2 H 1.804 0.008 . 621 58 58 PRO HB3 H 1.215 0.005 . 622 58 58 PRO HG2 H 1.519 0.004 . 623 58 58 PRO HG3 H 1.946 0.004 . 624 58 58 PRO HD2 H 3.529 0.006 . 625 58 58 PRO HD3 H 4.200 0.007 . 626 58 58 PRO C C 176.766 0.002 . 627 58 58 PRO CA C 61.389 0.041 . 628 58 58 PRO CB C 30.966 0.025 . 629 58 58 PRO CG C 27.960 0.046 . 630 58 58 PRO CD C 51.107 0.035 . 631 59 59 GLY H H 7.970 0.005 . 632 59 59 GLY HA2 H 1.772 0.010 . 633 59 59 GLY HA3 H 1.699 0.001 . 634 59 59 GLY C C 173.508 0.015 . 635 59 59 GLY CA C 45.423 0.013 . 636 59 59 GLY N N 116.774 0.022 . 637 60 60 ASN H H 7.822 0.004 . 638 60 60 ASN HA H 4.291 0.008 . 639 60 60 ASN HB2 H 3.078 0.013 . 640 60 60 ASN HB3 H 2.662 0.008 . 641 60 60 ASN HD21 H 7.498 0.000 . 642 60 60 ASN HD22 H 6.199 0.000 . 643 60 60 ASN C C 176.081 0.004 . 644 60 60 ASN CA C 52.782 0.028 . 645 60 60 ASN CB C 35.880 0.021 . 646 60 60 ASN N N 114.989 0.043 . 647 60 60 ASN ND2 N 106.511 0.000 . 648 61 61 ARG H H 7.528 0.004 . 649 61 61 ARG HA H 4.735 0.012 . 650 61 61 ARG HB2 H 2.397 0.000 . 651 61 61 ARG HB3 H 1.825 0.000 . 652 61 61 ARG HG2 H 1.216 0.001 . 653 61 61 ARG HG3 H 1.836 0.000 . 654 61 61 ARG HD2 H 2.834 0.005 . 655 61 61 ARG HD3 H 3.056 0.007 . 656 61 61 ARG HE H 8.535 0.000 . 657 61 61 ARG C C 173.577 0.007 . 658 61 61 ARG CA C 56.132 0.021 . 659 61 61 ARG CB C 29.927 0.019 . 660 61 61 ARG CG C 29.953 0.010 . 661 61 61 ARG CD C 44.026 0.041 . 662 61 61 ARG N N 115.207 0.019 . 663 61 61 ARG NE N 86.683 0.000 . 664 62 62 LEU H H 7.546 0.006 . 665 62 62 LEU HA H 4.971 0.007 . 666 62 62 LEU HB2 H 1.460 0.001 . 667 62 62 LEU HB3 H 0.986 0.001 . 668 62 62 LEU HG H 1.165 0.005 . 669 62 62 LEU HD1 H 0.546 0.000 . 670 62 62 LEU HD2 H 0.412 0.002 . 671 62 62 LEU C C 175.754 0.010 . 672 62 62 LEU CA C 53.635 0.041 . 673 62 62 LEU CB C 46.626 0.061 . 674 62 62 LEU CG C 27.701 0.105 . 675 62 62 LEU CD1 C 25.928 0.016 . 676 62 62 LEU CD2 C 23.715 0.036 . 677 62 62 LEU N N 119.997 0.012 . 678 63 63 LYS H H 8.593 0.006 . 679 63 63 LYS HA H 4.710 0.008 . 680 63 63 LYS HB2 H 1.723 0.000 . 681 63 63 LYS HB3 H 1.620 0.000 . 682 63 63 LYS HG2 H 1.405 0.000 . 683 63 63 LYS HG3 H 1.321 0.000 . 684 63 63 LYS HD2 H 1.729 0.000 . 685 63 63 LYS HD3 H 1.616 0.000 . 686 63 63 LYS HE2 H 2.964 0.000 . 687 63 63 LYS HE3 H 2.964 0.000 . 688 63 63 LYS C C 175.986 0.002 . 689 63 63 LYS CA C 54.496 0.032 . 690 63 63 LYS CB C 36.252 0.035 . 691 63 63 LYS CG C 24.641 0.018 . 692 63 63 LYS CD C 29.716 0.055 . 693 63 63 LYS CE C 42.403 0.016 . 694 63 63 LYS N N 119.305 0.022 . 695 64 64 ILE H H 8.938 0.003 . 696 64 64 ILE HA H 4.121 0.006 . 697 64 64 ILE HB H 1.853 0.001 . 698 64 64 ILE HG12 H 1.175 0.000 . 699 64 64 ILE HG13 H 1.823 0.000 . 700 64 64 ILE HG2 H 0.961 0.003 . 701 64 64 ILE HD1 H 0.767 0.001 . 702 64 64 ILE C C 176.469 0.000 . 703 64 64 ILE CA C 62.725 0.058 . 704 64 64 ILE CB C 37.695 0.027 . 705 64 64 ILE CG1 C 29.212 0.036 . 706 64 64 ILE CG2 C 17.599 0.003 . 707 64 64 ILE CD1 C 12.685 0.062 . 708 64 64 ILE N N 127.982 0.017 . 709 65 65 LEU H H 8.675 0.007 . 710 65 65 LEU HA H 4.373 0.006 . 711 65 65 LEU HB2 H 1.601 0.000 . 712 65 65 LEU HB3 H 1.405 0.001 . 713 65 65 LEU HG H 1.573 0.001 . 714 65 65 LEU HD1 H 0.777 0.000 . 715 65 65 LEU HD2 H 0.772 0.000 . 716 65 65 LEU C C 176.585 0.025 . 717 65 65 LEU CA C 54.940 0.064 . 718 65 65 LEU CB C 41.696 0.065 . 719 65 65 LEU CG C 26.813 0.003 . 720 65 65 LEU CD1 C 25.605 0.009 . 721 65 65 LEU CD2 C 22.937 0.136 . 722 65 65 LEU N N 129.011 0.012 . 723 66 66 VAL H H 8.023 0.004 . 724 66 66 VAL HA H 4.251 0.003 . 725 66 66 VAL HB H 2.095 0.004 . 726 66 66 VAL HG1 H 0.952 0.002 . 727 66 66 VAL HG2 H 0.954 0.000 . 728 66 66 VAL C C 176.464 0.129 . 729 66 66 VAL CA C 61.887 0.033 . 730 66 66 VAL CB C 33.285 0.040 . 731 66 66 VAL CG1 C 21.028 0.000 . 732 66 66 VAL CG2 C 20.594 0.000 . 733 66 66 VAL N N 120.663 0.021 . 734 67 67 GLY H H 8.509 0.005 . 735 67 67 GLY HA2 H 3.969 0.000 . 736 67 67 GLY HA3 H 3.917 0.000 . 737 67 67 GLY C C 176.310 0.000 . 738 67 67 GLY CA C 45.472 0.096 . 739 67 67 GLY N N 112.509 0.041 . 740 68 68 MET HA H 4.360 0.000 . 741 68 68 MET HB2 H 1.883 0.003 . 742 68 68 MET HB3 H 1.883 0.003 . 743 68 68 MET HG2 H 2.368 0.003 . 744 68 68 MET HG3 H 2.368 0.003 . 745 68 68 MET HE H 2.033 0.004 . 746 68 68 MET C C 175.975 0.007 . 747 68 68 MET CA C 55.883 0.021 . 748 68 68 MET CB C 32.583 0.049 . 749 68 68 MET CG C 31.916 0.013 . 750 68 68 MET CE C 17.012 0.009 . 751 69 69 TYR H H 8.103 0.002 . 752 69 69 TYR HA H 4.605 0.003 . 753 69 69 TYR HB2 H 3.124 0.006 . 754 69 69 TYR HB3 H 2.889 0.008 . 755 69 69 TYR HD1 H 7.086 0.001 . 756 69 69 TYR HD2 H 7.086 0.001 . 757 69 69 TYR HE1 H 6.790 0.012 . 758 69 69 TYR HE2 H 6.790 0.012 . 759 69 69 TYR C C 175.246 0.009 . 760 69 69 TYR CA C 57.497 0.127 . 761 69 69 TYR CB C 38.745 0.023 . 762 69 69 TYR CD1 C 133.231 0.057 . 763 69 69 TYR CE1 C 118.228 0.000 . 764 69 69 TYR N N 119.894 0.030 . 765 70 70 ASP H H 8.140 0.004 . 766 70 70 ASP HA H 4.563 0.004 . 767 70 70 ASP HB2 H 2.659 0.000 . 768 70 70 ASP HB3 H 2.550 0.007 . 769 70 70 ASP C C 175.706 0.003 . 770 70 70 ASP CA C 54.155 0.052 . 771 70 70 ASP CB C 41.465 0.087 . 772 70 70 ASP N N 121.812 0.028 . 773 71 71 LYS H H 8.062 0.002 . 774 71 71 LYS HA H 4.257 0.005 . 775 71 71 LYS HB2 H 1.829 0.005 . 776 71 71 LYS HB3 H 1.715 0.004 . 777 71 71 LYS HG2 H 1.416 0.000 . 778 71 71 LYS HG3 H 1.369 0.002 . 779 71 71 LYS HD2 H 1.669 0.002 . 780 71 71 LYS HD3 H 1.669 0.002 . 781 71 71 LYS C C 176.234 0.008 . 782 71 71 LYS CA C 56.182 0.075 . 783 71 71 LYS CB C 32.984 0.043 . 784 71 71 LYS CG C 24.770 0.010 . 785 71 71 LYS CD C 29.058 0.046 . 786 71 71 LYS CE C 42.034 0.124 . 787 71 71 LYS N N 121.367 0.016 . 788 72 72 LYS H H 8.281 0.001 . 789 72 72 LYS HA H 4.558 0.001 . 790 72 72 LYS HB2 H 1.798 0.001 . 791 72 72 LYS HB3 H 1.717 0.002 . 792 72 72 LYS HG2 H 1.460 0.000 . 793 72 72 LYS HG3 H 1.426 0.000 . 794 72 72 LYS HD2 H 1.681 0.001 . 795 72 72 LYS HD3 H 1.681 0.001 . 796 72 72 LYS HE2 H 2.983 0.000 . 797 72 72 LYS HE3 H 2.983 0.000 . 798 72 72 LYS C C 174.478 0.000 . 799 72 72 LYS CA C 54.254 0.037 . 800 72 72 LYS CB C 32.422 0.016 . 801 72 72 LYS CG C 24.580 0.026 . 802 72 72 LYS CD C 29.110 0.058 . 803 72 72 LYS CE C 41.956 0.000 . 804 72 72 LYS N N 123.725 0.011 . 805 73 73 PRO HA H 4.407 0.006 . 806 73 73 PRO HB2 H 2.293 0.004 . 807 73 73 PRO HB3 H 1.904 0.005 . 808 73 73 PRO HG2 H 1.998 0.000 . 809 73 73 PRO HG3 H 1.998 0.000 . 810 73 73 PRO HD2 H 3.807 0.004 . 811 73 73 PRO HD3 H 3.604 0.005 . 812 73 73 PRO C C 176.838 0.005 . 813 73 73 PRO CA C 63.073 0.021 . 814 73 73 PRO CB C 32.133 0.022 . 815 73 73 PRO CG C 27.541 0.123 . 816 73 73 PRO CD C 50.622 0.052 . 817 74 74 ALA H H 8.491 0.002 . 818 74 74 ALA HA H 4.302 0.001 . 819 74 74 ALA HB H 1.399 0.002 . 820 74 74 ALA C C 178.444 0.000 . 821 74 74 ALA CA C 52.786 0.093 . 822 74 74 ALA CB C 19.264 0.018 . 823 74 74 ALA N N 124.957 0.021 . 824 75 75 GLY HA2 H 4.004 0.000 . 825 75 75 GLY HA3 H 4.004 0.000 . 826 75 75 GLY CA C 45.458 0.000 . 827 82 82 GLY HA2 H 3.968 0.006 . 828 82 82 GLY HA3 H 3.968 0.006 . 829 82 82 GLY C C 174.121 0.002 . 830 82 82 GLY CA C 45.412 0.052 . 831 83 83 LEU H H 8.127 0.002 . 832 83 83 LEU HA H 4.435 0.006 . 833 83 83 LEU HB2 H 1.657 0.000 . 834 83 83 LEU HB3 H 1.592 0.000 . 835 83 83 LEU HG H 1.591 0.000 . 836 83 83 LEU HD1 H 0.906 0.000 . 837 83 83 LEU HD2 H 0.861 0.005 . 838 83 83 LEU C C 177.743 0.004 . 839 83 83 LEU CA C 55.168 0.073 . 840 83 83 LEU CB C 42.444 0.028 . 841 83 83 LEU CG C 27.008 0.072 . 842 83 83 LEU CD1 C 25.020 0.051 . 843 83 83 LEU CD2 C 23.343 0.034 . 844 83 83 LEU N N 121.555 0.017 . 845 84 84 THR H H 8.190 0.001 . 846 84 84 THR HA H 4.385 0.001 . 847 84 84 THR HB H 4.256 0.000 . 848 84 84 THR HG2 H 1.174 0.000 . 849 84 84 THR C C 174.311 0.003 . 850 84 84 THR CA C 61.670 0.061 . 851 84 84 THR CB C 69.967 0.072 . 852 84 84 THR CG2 C 21.652 0.070 . 853 84 84 THR N N 114.268 0.015 . 854 85 85 ASP H H 8.342 0.001 . 855 85 85 ASP HA H 4.652 0.001 . 856 85 85 ASP HB2 H 2.737 0.006 . 857 85 85 ASP HB3 H 2.640 0.009 . 858 85 85 ASP C C 176.251 0.004 . 859 85 85 ASP CA C 54.502 0.026 . 860 85 85 ASP CB C 41.202 0.027 . 861 85 85 ASP N N 122.749 0.016 . 862 86 86 GLU H H 8.414 0.002 . 863 86 86 GLU HA H 4.309 0.006 . 864 86 86 GLU HB2 H 2.148 0.000 . 865 86 86 GLU HB3 H 1.997 0.000 . 866 86 86 GLU HG2 H 2.331 0.001 . 867 86 86 GLU HG3 H 2.276 0.000 . 868 86 86 GLU C C 176.221 0.006 . 869 86 86 GLU CA C 56.990 0.056 . 870 86 86 GLU CB C 30.616 0.018 . 871 86 86 GLU CG C 36.500 0.056 . 872 86 86 GLU N N 121.371 0.006 . 873 87 87 LEU H H 8.151 0.004 . 874 87 87 LEU HA H 4.358 0.005 . 875 87 87 LEU HB2 H 1.579 0.000 . 876 87 87 LEU HB3 H 1.483 0.000 . 877 87 87 LEU HG H 1.590 0.007 . 878 87 87 LEU HD1 H 0.903 0.000 . 879 87 87 LEU HD2 H 0.854 0.000 . 880 87 87 LEU C C 175.808 0.004 . 881 87 87 LEU CA C 54.240 0.014 . 882 87 87 LEU CB C 42.565 0.013 . 883 87 87 LEU CG C 26.902 0.070 . 884 87 87 LEU CD1 C 24.851 0.058 . 885 87 87 LEU CD2 C 23.577 0.004 . 886 87 87 LEU N N 122.698 0.008 . 887 88 88 ALA H H 8.136 0.001 . 888 88 88 ALA HA H 3.020 0.005 . 889 88 88 ALA HB H 0.798 0.001 . 890 88 88 ALA C C 174.874 0.000 . 891 88 88 ALA CA C 49.891 0.056 . 892 88 88 ALA CB C 17.130 0.088 . 893 88 88 ALA N N 125.914 0.008 . 894 89 89 PRO HA H 4.539 0.001 . 895 89 89 PRO HB2 H 2.179 0.002 . 896 89 89 PRO HB3 H 1.669 0.004 . 897 89 89 PRO HG2 H 1.781 0.002 . 898 89 89 PRO HG3 H 1.485 0.000 . 899 89 89 PRO HD2 H 3.027 0.000 . 900 89 89 PRO HD3 H 2.534 0.001 . 901 89 89 PRO CA C 60.775 0.043 . 902 89 89 PRO CB C 30.723 0.026 . 903 89 89 PRO CG C 26.614 0.036 . 904 89 89 PRO CD C 50.113 0.007 . 905 90 90 PRO HA H 4.261 0.004 . 906 90 90 PRO HB2 H 2.241 0.004 . 907 90 90 PRO HB3 H 1.728 0.005 . 908 90 90 PRO HG2 H 1.951 0.003 . 909 90 90 PRO HG3 H 1.951 0.003 . 910 90 90 PRO HD2 H 3.711 0.001 . 911 90 90 PRO HD3 H 3.450 0.002 . 912 90 90 PRO C C 177.387 0.002 . 913 90 90 PRO CA C 62.503 0.054 . 914 90 90 PRO CB C 31.727 0.053 . 915 90 90 PRO CG C 27.574 0.039 . 916 90 90 PRO CD C 50.261 0.054 . 917 91 91 LYS H H 8.767 0.003 . 918 91 91 LYS HA H 4.424 0.001 . 919 91 91 LYS HB2 H 1.716 0.003 . 920 91 91 LYS HB3 H 1.716 0.003 . 921 91 91 LYS HG2 H 1.555 0.000 . 922 91 91 LYS HG3 H 1.239 0.003 . 923 91 91 LYS HD2 H 1.894 0.000 . 924 91 91 LYS HD3 H 1.838 0.000 . 925 91 91 LYS HE2 H 3.357 0.006 . 926 91 91 LYS HE3 H 2.795 0.004 . 927 91 91 LYS C C 174.418 0.000 . 928 91 91 LYS CA C 55.368 0.000 . 929 91 91 LYS CB C 31.567 0.015 . 930 91 91 LYS CG C 26.780 0.052 . 931 91 91 LYS CD C 30.000 0.037 . 932 91 91 LYS CE C 42.536 0.002 . 933 91 91 LYS N N 125.064 0.034 . 934 92 92 PRO HA H 4.693 0.001 . 935 92 92 PRO HB2 H 1.933 0.001 . 936 92 92 PRO HB3 H 2.422 0.002 . 937 92 92 PRO HG2 H 0.847 0.000 . 938 92 92 PRO HG3 H 1.464 0.000 . 939 92 92 PRO HD2 H 3.250 0.007 . 940 92 92 PRO HD3 H 2.496 0.003 . 941 92 92 PRO CA C 60.990 0.047 . 942 92 92 PRO CB C 30.023 0.037 . 943 92 92 PRO CG C 26.092 0.170 . 944 92 92 PRO CD C 49.710 0.025 . 945 93 93 PRO HA H 4.478 0.004 . 946 93 93 PRO HB2 H 1.898 0.005 . 947 93 93 PRO HB3 H 2.370 0.005 . 948 93 93 PRO HG2 H 2.094 0.000 . 949 93 93 PRO HG3 H 2.060 0.000 . 950 93 93 PRO HD2 H 3.806 0.000 . 951 93 93 PRO HD3 H 3.720 0.001 . 952 93 93 PRO C C 177.003 0.003 . 953 93 93 PRO CA C 63.179 0.031 . 954 93 93 PRO CB C 32.677 0.027 . 955 93 93 PRO CG C 27.489 0.018 . 956 93 93 PRO CD C 50.423 0.085 . 957 94 94 LEU H H 8.381 0.001 . 958 94 94 LEU HA H 4.755 0.000 . 959 94 94 LEU HB2 H 1.408 0.005 . 960 94 94 LEU HB3 H 1.408 0.005 . 961 94 94 LEU HG H 1.385 0.000 . 962 94 94 LEU HD1 H 0.351 0.004 . 963 94 94 LEU HD2 H 0.128 0.003 . 964 94 94 LEU C C 174.824 0.000 . 965 94 94 LEU CA C 52.223 0.000 . 966 94 94 LEU CB C 43.225 0.007 . 967 94 94 LEU CG C 27.059 0.022 . 968 94 94 LEU CD1 C 24.866 0.000 . 969 94 94 LEU CD2 C 23.415 0.009 . 970 94 94 LEU N N 123.820 0.012 . 971 95 95 PRO HA H 4.376 0.005 . 972 95 95 PRO HB2 H 2.257 0.004 . 973 95 95 PRO HB3 H 1.847 0.008 . 974 95 95 PRO HG2 H 1.940 0.000 . 975 95 95 PRO HG3 H 1.887 0.000 . 976 95 95 PRO HD2 H 3.440 0.004 . 977 95 95 PRO HD3 H 3.576 0.002 . 978 95 95 PRO C C 176.741 0.008 . 979 95 95 PRO CA C 63.081 0.020 . 980 95 95 PRO CB C 32.039 0.023 . 981 95 95 PRO CG C 27.319 0.018 . 982 95 95 PRO CD C 50.612 0.028 . 983 96 96 GLU H H 8.506 0.003 . 984 96 96 GLU HA H 4.254 0.006 . 985 96 96 GLU HB2 H 2.050 0.000 . 986 96 96 GLU HB3 H 1.936 0.000 . 987 96 96 GLU HG2 H 2.304 0.000 . 988 96 96 GLU HG3 H 2.263 0.000 . 989 96 96 GLU C C 176.941 0.004 . 990 96 96 GLU CA C 56.573 0.037 . 991 96 96 GLU CB C 30.668 0.012 . 992 96 96 GLU CG C 36.383 0.026 . 993 96 96 GLU N N 121.719 0.029 . 994 97 97 GLY H H 8.346 0.003 . 995 97 97 GLY HA2 H 4.006 0.006 . 996 97 97 GLY HA3 H 3.902 0.007 . 997 97 97 GLY C C 173.741 0.007 . 998 97 97 GLY CA C 45.133 0.086 . 999 97 97 GLY N N 110.111 0.009 . 1000 98 98 GLU H H 8.322 0.002 . 1001 98 98 GLU HA H 4.338 0.006 . 1002 98 98 GLU HB2 H 2.048 0.000 . 1003 98 98 GLU HB3 H 1.896 0.000 . 1004 98 98 GLU HG2 H 2.218 0.000 . 1005 98 98 GLU HG3 H 2.218 0.000 . 1006 98 98 GLU C C 175.833 0.002 . 1007 98 98 GLU CA C 56.552 0.036 . 1008 98 98 GLU CB C 30.544 0.019 . 1009 98 98 GLU CG C 36.334 0.000 . 1010 98 98 GLU N N 121.271 0.011 . 1011 99 99 VAL H H 7.779 0.001 . 1012 99 99 VAL HA H 4.031 0.000 . 1013 99 99 VAL HB H 2.063 0.002 . 1014 99 99 VAL HG1 H 0.879 0.000 . 1015 99 99 VAL HG2 H 0.854 0.000 . 1016 99 99 VAL C C 172.098 0.000 . 1017 99 99 VAL CA C 63.574 0.068 . 1018 99 99 VAL CB C 33.303 0.042 . 1019 99 99 VAL CG1 C 21.569 0.056 . 1020 99 99 VAL CG2 C 20.102 0.017 . 1021 99 99 VAL N N 125.002 0.005 . stop_ save_