data_34141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; p130Cas SH3 domain ; _BMRB_accession_number 34141 _BMRB_flat_file_name bmr34141.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" 451 "13C chemical shifts" 336 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34142 'CAS SH3 domain PTP-PEST peptide chimera' 34143 'CAS SH3 domain Vinculin 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' _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 9053.410 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSMKYLNVLAKALYDNVAES PDELSFRKGDIMTVLERDTQ GLDGWWLCSLHGRQGIVPGN RLKILVGMYDKKPAGEFIVT D ; 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 GLU 77 PHE 78 ILE 79 VAL 80 THR 81 ASP 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 AvanceII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 3 3 MET C C 175.767 0.000 . 2 3 3 MET CA C 55.539 0.000 . 3 3 3 MET CB C 32.598 0.000 . 4 4 4 LYS H H 8.200 0.002 . 5 4 4 LYS HA H 4.247 0.001 . 6 4 4 LYS HB2 H 1.643 0.000 . 7 4 4 LYS HB3 H 1.643 0.000 . 8 4 4 LYS HG2 H 1.241 0.000 . 9 4 4 LYS HG3 H 1.241 0.000 . 10 4 4 LYS C C 176.069 0.000 . 11 4 4 LYS CA C 56.193 0.055 . 12 4 4 LYS CB C 32.982 0.075 . 13 4 4 LYS CG C 24.615 0.000 . 14 4 4 LYS CD C 28.924 0.000 . 15 4 4 LYS CE C 42.166 0.000 . 16 4 4 LYS N N 122.688 0.008 . 17 5 5 TYR H H 8.031 0.001 . 18 5 5 TYR HA H 4.906 0.005 . 19 5 5 TYR HB2 H 3.165 0.002 . 20 5 5 TYR HB3 H 2.888 0.000 . 21 5 5 TYR HD1 H 7.105 0.004 . 22 5 5 TYR HD2 H 7.105 0.004 . 23 5 5 TYR C C 176.193 0.010 . 24 5 5 TYR CA C 56.086 0.029 . 25 5 5 TYR CB C 39.024 0.030 . 26 5 5 TYR CD1 C 132.872 0.000 . 27 5 5 TYR N N 120.716 0.010 . 28 6 6 LEU H H 8.501 0.001 . 29 6 6 LEU HA H 4.208 0.002 . 30 6 6 LEU HB2 H 1.609 0.004 . 31 6 6 LEU HB3 H 1.410 0.000 . 32 6 6 LEU HG H 1.625 0.000 . 33 6 6 LEU HD1 H 0.717 0.000 . 34 6 6 LEU HD2 H 0.780 0.000 . 35 6 6 LEU C C 176.870 0.004 . 36 6 6 LEU CA C 56.126 0.039 . 37 6 6 LEU CB C 42.543 0.029 . 38 6 6 LEU CG C 26.771 0.030 . 39 6 6 LEU CD1 C 25.055 0.099 . 40 6 6 LEU CD2 C 23.105 0.098 . 41 6 6 LEU N N 121.778 0.006 . 42 7 7 ASN H H 8.112 0.001 . 43 7 7 ASN HA H 4.370 0.000 . 44 7 7 ASN HB2 H 2.912 0.001 . 45 7 7 ASN HB3 H 2.762 0.000 . 46 7 7 ASN HD21 H 7.399 0.000 . 47 7 7 ASN HD22 H 6.747 0.000 . 48 7 7 ASN C C 174.271 0.012 . 49 7 7 ASN CA C 53.890 0.022 . 50 7 7 ASN CB C 37.898 0.042 . 51 7 7 ASN N N 115.130 0.016 . 52 7 7 ASN ND2 N 111.712 0.000 . 53 8 8 VAL H H 7.498 0.001 . 54 8 8 VAL HA H 4.444 0.000 . 55 8 8 VAL HB H 2.071 0.002 . 56 8 8 VAL HG1 H 0.851 0.000 . 57 8 8 VAL HG2 H 0.814 0.000 . 58 8 8 VAL C C 174.084 0.002 . 59 8 8 VAL CA C 60.514 0.049 . 60 8 8 VAL CB C 33.720 0.028 . 61 8 8 VAL CG1 C 21.501 0.000 . 62 8 8 VAL CG2 C 20.467 0.000 . 63 8 8 VAL N N 115.959 0.012 . 64 9 9 LEU H H 8.301 0.003 . 65 9 9 LEU HA H 5.133 0.000 . 66 9 9 LEU HB2 H 1.714 0.000 . 67 9 9 LEU HB3 H 1.233 0.000 . 68 9 9 LEU HG H 1.589 0.000 . 69 9 9 LEU HD1 H 0.790 0.000 . 70 9 9 LEU HD2 H 0.710 0.000 . 71 9 9 LEU C C 176.118 0.000 . 72 9 9 LEU CA C 53.984 0.034 . 73 9 9 LEU CB C 44.426 0.043 . 74 9 9 LEU CG C 26.986 0.051 . 75 9 9 LEU CD1 C 25.522 0.000 . 76 9 9 LEU CD2 C 23.326 0.000 . 77 9 9 LEU N N 124.145 0.013 . 78 10 10 ALA H H 9.093 0.002 . 79 10 10 ALA HA H 5.108 0.000 . 80 10 10 ALA HB H 1.122 0.000 . 81 10 10 ALA C C 174.218 0.003 . 82 10 10 ALA CA C 50.353 0.021 . 83 10 10 ALA CB C 24.770 0.047 . 84 10 10 ALA N N 120.758 0.006 . 85 11 11 LYS H H 8.860 0.001 . 86 11 11 LYS HA H 5.189 0.000 . 87 11 11 LYS HB2 H 1.603 0.000 . 88 11 11 LYS HB3 H 1.473 0.000 . 89 11 11 LYS HG2 H 1.259 0.000 . 90 11 11 LYS HG3 H 1.201 0.000 . 91 11 11 LYS HD2 H 1.621 0.000 . 92 11 11 LYS HD3 H 1.621 0.000 . 93 11 11 LYS HE2 H 2.875 0.000 . 94 11 11 LYS HE3 H 2.875 0.000 . 95 11 11 LYS C C 175.831 0.001 . 96 11 11 LYS CA C 53.374 0.058 . 97 11 11 LYS CB C 36.938 0.049 . 98 11 11 LYS CG C 24.643 0.011 . 99 11 11 LYS CD C 29.954 0.000 . 100 11 11 LYS CE C 41.904 0.000 . 101 11 11 LYS N N 120.131 0.003 . 102 12 12 ALA H H 8.999 0.001 . 103 12 12 ALA HA H 4.436 0.000 . 104 12 12 ALA HB H 1.523 0.000 . 105 12 12 ALA C C 179.344 0.003 . 106 12 12 ALA CA C 52.356 0.033 . 107 12 12 ALA CB C 20.950 0.044 . 108 12 12 ALA N N 126.715 0.013 . 109 13 13 LEU H H 9.240 0.001 . 110 13 13 LEU HA H 4.056 0.000 . 111 13 13 LEU HB2 H 1.396 0.000 . 112 13 13 LEU HB3 H 1.001 0.000 . 113 13 13 LEU HG H 1.407 0.000 . 114 13 13 LEU HD1 H 0.741 0.000 . 115 13 13 LEU HD2 H 0.691 0.000 . 116 13 13 LEU C C 174.745 0.006 . 117 13 13 LEU CA C 55.360 0.052 . 118 13 13 LEU CB C 43.540 0.034 . 119 13 13 LEU CG C 26.728 0.000 . 120 13 13 LEU CD1 C 25.600 0.000 . 121 13 13 LEU CD2 C 22.044 0.000 . 122 13 13 LEU N N 126.285 0.009 . 123 14 14 TYR H H 7.319 0.002 . 124 14 14 TYR HA H 4.699 0.000 . 125 14 14 TYR HB2 H 2.359 0.005 . 126 14 14 TYR HB3 H 3.460 0.000 . 127 14 14 TYR HD1 H 7.109 0.004 . 128 14 14 TYR HD2 H 7.109 0.004 . 129 14 14 TYR HE1 H 6.811 0.004 . 130 14 14 TYR HE2 H 6.811 0.004 . 131 14 14 TYR C C 173.689 0.001 . 132 14 14 TYR CA C 55.340 0.056 . 133 14 14 TYR CB C 44.134 0.014 . 134 14 14 TYR CD1 C 133.393 0.000 . 135 14 14 TYR N N 112.666 0.012 . 136 15 15 ASP H H 8.367 0.001 . 137 15 15 ASP HA H 4.592 0.012 . 138 15 15 ASP HB2 H 2.678 0.007 . 139 15 15 ASP HB3 H 2.558 0.003 . 140 15 15 ASP C C 176.025 0.001 . 141 15 15 ASP CA C 54.538 0.045 . 142 15 15 ASP CB C 41.970 0.156 . 143 15 15 ASP N N 117.167 0.008 . 144 16 16 ASN H H 8.505 0.001 . 145 16 16 ASN HA H 4.581 0.000 . 146 16 16 ASN HB2 H 1.361 0.004 . 147 16 16 ASN HB3 H 0.824 0.000 . 148 16 16 ASN HD21 H 7.995 0.000 . 149 16 16 ASN HD22 H 7.092 0.000 . 150 16 16 ASN C C 173.240 0.002 . 151 16 16 ASN CA C 54.117 0.040 . 152 16 16 ASN CB C 43.656 0.015 . 153 16 16 ASN N N 118.422 0.012 . 154 16 16 ASN ND2 N 115.255 0.000 . 155 17 17 VAL H H 8.587 0.001 . 156 17 17 VAL HA H 4.065 0.000 . 157 17 17 VAL HB H 1.896 0.000 . 158 17 17 VAL HG1 H 0.848 0.000 . 159 17 17 VAL HG2 H 0.848 0.000 . 160 17 17 VAL C C 174.958 0.002 . 161 17 17 VAL CA C 61.514 0.020 . 162 17 17 VAL CB C 32.009 0.040 . 163 17 17 VAL CG1 C 20.740 0.000 . 164 17 17 VAL N N 129.212 0.013 . 165 18 18 ALA H H 8.300 0.001 . 166 18 18 ALA HA H 3.982 0.001 . 167 18 18 ALA HB H 1.278 0.002 . 168 18 18 ALA C C 178.048 0.002 . 169 18 18 ALA CA C 52.993 0.040 . 170 18 18 ALA CB C 20.755 0.039 . 171 18 18 ALA N N 129.736 0.009 . 172 19 19 GLU H H 8.743 0.001 . 173 19 19 GLU HA H 4.391 0.000 . 174 19 19 GLU HB2 H 2.215 0.004 . 175 19 19 GLU HB3 H 2.004 0.000 . 176 19 19 GLU HG2 H 2.387 0.000 . 177 19 19 GLU HG3 H 2.217 0.000 . 178 19 19 GLU C C 175.909 0.002 . 179 19 19 GLU CA C 56.406 0.046 . 180 19 19 GLU CB C 31.143 0.062 . 181 19 19 GLU CG C 36.668 0.072 . 182 19 19 GLU N N 120.994 0.004 . 183 20 20 SER H H 7.731 0.001 . 184 20 20 SER HA H 4.936 0.000 . 185 20 20 SER HB2 H 3.795 0.000 . 186 20 20 SER HB3 H 4.002 0.001 . 187 20 20 SER C C 173.999 0.000 . 188 20 20 SER CA C 56.078 0.009 . 189 20 20 SER CB C 64.235 0.041 . 190 20 20 SER N N 115.191 0.010 . 191 21 21 PRO HA H 4.456 0.004 . 192 21 21 PRO HB2 H 2.391 0.001 . 193 21 21 PRO HB3 H 1.967 0.000 . 194 21 21 PRO HG2 H 2.060 0.000 . 195 21 21 PRO HG3 H 2.008 0.000 . 196 21 21 PRO HD2 H 3.846 0.003 . 197 21 21 PRO HD3 H 3.846 0.003 . 198 21 21 PRO C C 176.685 0.001 . 199 21 21 PRO CA C 64.682 0.053 . 200 21 21 PRO CB C 32.036 0.038 . 201 21 21 PRO CG C 27.447 0.006 . 202 21 21 PRO CD C 51.036 0.018 . 203 22 22 ASP H H 8.051 0.001 . 204 22 22 ASP HA H 4.632 0.000 . 205 22 22 ASP HB2 H 2.490 0.000 . 206 22 22 ASP HB3 H 2.758 0.003 . 207 22 22 ASP C C 175.769 0.001 . 208 22 22 ASP CA C 54.695 0.089 . 209 22 22 ASP CB C 41.064 0.052 . 210 22 22 ASP N N 114.722 0.011 . 211 23 23 GLU H H 7.522 0.001 . 212 23 23 GLU HA H 4.997 0.000 . 213 23 23 GLU HB2 H 2.256 0.002 . 214 23 23 GLU HB3 H 1.954 0.000 . 215 23 23 GLU HG2 H 2.490 0.000 . 216 23 23 GLU HG3 H 2.374 0.000 . 217 23 23 GLU C C 175.448 0.002 . 218 23 23 GLU CA C 54.784 0.039 . 219 23 23 GLU CB C 32.816 0.042 . 220 23 23 GLU CG C 36.532 0.028 . 221 23 23 GLU N N 121.319 0.009 . 222 24 24 LEU H H 7.855 0.001 . 223 24 24 LEU HA H 4.611 0.000 . 224 24 24 LEU HB2 H 1.593 0.001 . 225 24 24 LEU HB3 H 1.524 0.000 . 226 24 24 LEU HG H 1.464 0.000 . 227 24 24 LEU HD1 H 0.804 0.000 . 228 24 24 LEU HD2 H 0.803 0.000 . 229 24 24 LEU C C 176.928 0.005 . 230 24 24 LEU CA C 54.390 0.069 . 231 24 24 LEU CB C 44.248 0.039 . 232 24 24 LEU CG C 26.860 0.000 . 233 24 24 LEU CD1 C 25.653 0.000 . 234 24 24 LEU CD2 C 23.457 0.000 . 235 24 24 LEU N N 121.193 0.008 . 236 25 25 SER H H 8.203 0.001 . 237 25 25 SER HA H 4.752 0.000 . 238 25 25 SER HB2 H 4.054 0.000 . 239 25 25 SER HB3 H 3.829 0.000 . 240 25 25 SER C C 173.493 0.091 . 241 25 25 SER CA C 58.021 0.031 . 242 25 25 SER CB C 64.578 0.077 . 243 25 25 SER N N 118.312 0.011 . 244 26 26 PHE H H 8.517 0.002 . 245 26 26 PHE HA H 4.864 0.000 . 246 26 26 PHE HB2 H 3.367 0.003 . 247 26 26 PHE HB3 H 3.367 0.003 . 248 26 26 PHE HD1 H 6.825 0.010 . 249 26 26 PHE HD2 H 6.825 0.010 . 250 26 26 PHE HE1 H 7.341 0.000 . 251 26 26 PHE HE2 H 7.341 0.000 . 252 26 26 PHE C C 173.623 0.001 . 253 26 26 PHE CA C 56.597 0.047 . 254 26 26 PHE CB C 39.401 0.042 . 255 26 26 PHE CD1 C 133.378 0.000 . 256 26 26 PHE CE1 C 132.063 0.000 . 257 26 26 PHE N N 116.520 0.028 . 258 27 27 ARG H H 9.514 0.001 . 259 27 27 ARG HA H 5.051 0.000 . 260 27 27 ARG HB2 H 1.862 0.000 . 261 27 27 ARG HB3 H 1.787 0.000 . 262 27 27 ARG HG2 H 1.732 0.000 . 263 27 27 ARG HG3 H 1.648 0.000 . 264 27 27 ARG HD2 H 3.215 0.000 . 265 27 27 ARG HD3 H 3.215 0.000 . 266 27 27 ARG C C 175.563 0.001 . 267 27 27 ARG CA C 53.227 0.051 . 268 27 27 ARG CB C 32.918 0.030 . 269 27 27 ARG CG C 27.022 0.145 . 270 27 27 ARG CD C 43.072 0.000 . 271 27 27 ARG N N 121.428 0.007 . 272 28 28 LYS H H 9.057 0.001 . 273 28 28 LYS HA H 3.319 0.000 . 274 28 28 LYS HB2 H 1.624 0.000 . 275 28 28 LYS HB3 H 1.459 0.002 . 276 28 28 LYS HG2 H 1.134 0.000 . 277 28 28 LYS HG3 H 1.064 0.000 . 278 28 28 LYS HD2 H 1.613 0.000 . 279 28 28 LYS HD3 H 1.613 0.000 . 280 28 28 LYS HE2 H 2.917 0.000 . 281 28 28 LYS HE3 H 2.917 0.000 . 282 28 28 LYS C C 177.176 0.002 . 283 28 28 LYS CA C 58.824 0.049 . 284 28 28 LYS CB C 32.551 0.053 . 285 28 28 LYS CG C 24.624 0.036 . 286 28 28 LYS CD C 29.782 0.000 . 287 28 28 LYS CE C 41.974 0.000 . 288 28 28 LYS N N 121.907 0.004 . 289 29 29 GLY H H 8.889 0.001 . 290 29 29 GLY HA2 H 4.533 0.000 . 291 29 29 GLY HA3 H 3.374 0.000 . 292 29 29 GLY C C 174.150 0.006 . 293 29 29 GLY CA C 44.955 0.040 . 294 29 29 GLY N N 115.442 0.006 . 295 30 30 ASP H H 8.476 0.001 . 296 30 30 ASP HA H 4.584 0.000 . 297 30 30 ASP HB2 H 2.825 0.004 . 298 30 30 ASP HB3 H 2.398 0.000 . 299 30 30 ASP C C 175.009 0.008 . 300 30 30 ASP CA C 56.203 0.035 . 301 30 30 ASP CB C 41.564 0.033 . 302 30 30 ASP N N 122.647 0.004 . 303 31 31 ILE H H 8.166 0.000 . 304 31 31 ILE HA H 4.948 0.000 . 305 31 31 ILE HB H 1.766 0.000 . 306 31 31 ILE HG12 H 1.699 0.000 . 307 31 31 ILE HG13 H 1.078 0.000 . 308 31 31 ILE HG2 H 0.838 0.000 . 309 31 31 ILE HD1 H 0.822 0.000 . 310 31 31 ILE C C 175.182 0.002 . 311 31 31 ILE CA C 59.425 0.048 . 312 31 31 ILE CB C 38.619 0.091 . 313 31 31 ILE CG1 C 27.598 0.034 . 314 31 31 ILE CG2 C 18.380 0.022 . 315 31 31 ILE CD1 C 12.298 0.000 . 316 31 31 ILE N N 120.477 0.006 . 317 32 32 MET H H 9.152 0.002 . 318 32 32 MET HA H 4.959 0.000 . 319 32 32 MET HB2 H 1.744 0.000 . 320 32 32 MET HB3 H 1.917 0.000 . 321 32 32 MET HG2 H 2.092 0.000 . 322 32 32 MET HG3 H 1.966 0.002 . 323 32 32 MET HE H 0.927 0.000 . 324 32 32 MET C C 173.445 0.009 . 325 32 32 MET CA C 53.301 0.056 . 326 32 32 MET CB C 38.330 0.024 . 327 32 32 MET CG C 30.731 0.047 . 328 32 32 MET CE C 16.799 0.023 . 329 32 32 MET N N 123.695 0.007 . 330 33 33 THR H H 8.537 0.002 . 331 33 33 THR HA H 4.737 0.000 . 332 33 33 THR HB H 3.999 0.002 . 333 33 33 THR HG2 H 1.082 0.000 . 334 33 33 THR C C 174.317 0.002 . 335 33 33 THR CA C 62.485 0.056 . 336 33 33 THR CB C 69.928 0.053 . 337 33 33 THR CG2 C 22.275 0.000 . 338 33 33 THR N N 116.328 0.013 . 339 34 34 VAL H H 9.553 0.001 . 340 34 34 VAL HA H 4.321 0.000 . 341 34 34 VAL HB H 1.974 0.000 . 342 34 34 VAL HG1 H 0.496 0.000 . 343 34 34 VAL HG2 H 0.921 0.000 . 344 34 34 VAL C C 174.861 0.003 . 345 34 34 VAL CA C 62.745 0.060 . 346 34 34 VAL CB C 31.968 0.029 . 347 34 34 VAL CG1 C 21.596 0.000 . 348 34 34 VAL CG2 C 21.887 0.000 . 349 34 34 VAL N N 128.268 0.011 . 350 35 35 LEU H H 9.243 0.001 . 351 35 35 LEU HA H 4.449 0.000 . 352 35 35 LEU HB2 H 1.316 0.000 . 353 35 35 LEU HB3 H 0.996 0.000 . 354 35 35 LEU HG H 1.389 0.000 . 355 35 35 LEU HD1 H 0.570 0.000 . 356 35 35 LEU HD2 H 0.625 0.000 . 357 35 35 LEU C C 177.588 0.004 . 358 35 35 LEU CA C 56.241 0.042 . 359 35 35 LEU CB C 41.127 0.033 . 360 35 35 LEU CG C 27.399 0.045 . 361 35 35 LEU CD1 C 24.979 0.008 . 362 35 35 LEU CD2 C 22.619 0.015 . 363 35 35 LEU N N 127.320 0.006 . 364 36 36 GLU H H 7.789 0.001 . 365 36 36 GLU HA H 4.578 0.000 . 366 36 36 GLU HB2 H 2.151 0.000 . 367 36 36 GLU HB3 H 1.974 0.005 . 368 36 36 GLU HG2 H 2.282 0.000 . 369 36 36 GLU HG3 H 2.218 0.000 . 370 36 36 GLU C C 174.799 0.001 . 371 36 36 GLU CA C 55.826 0.034 . 372 36 36 GLU CB C 34.035 0.062 . 373 36 36 GLU CG C 36.256 0.065 . 374 36 36 GLU N N 115.243 0.007 . 375 37 37 ARG H H 8.684 0.001 . 376 37 37 ARG HA H 3.950 0.000 . 377 37 37 ARG HB2 H 1.217 0.000 . 378 37 37 ARG HB3 H 1.217 0.000 . 379 37 37 ARG HG2 H 0.642 0.000 . 380 37 37 ARG HG3 H -0.254 0.000 . 381 37 37 ARG HD2 H 2.506 0.000 . 382 37 37 ARG HD3 H 2.457 0.000 . 383 37 37 ARG C C 174.810 0.002 . 384 37 37 ARG CA C 55.651 0.063 . 385 37 37 ARG CB C 31.773 0.050 . 386 37 37 ARG CG C 26.724 0.029 . 387 37 37 ARG CD C 43.235 0.045 . 388 37 37 ARG N N 124.142 0.007 . 389 38 38 ASP H H 7.406 0.001 . 390 38 38 ASP HA H 5.116 0.005 . 391 38 38 ASP HB2 H 2.815 0.000 . 392 38 38 ASP HB3 H 2.697 0.000 . 393 38 38 ASP C C 176.873 0.025 . 394 38 38 ASP CA C 55.522 0.090 . 395 38 38 ASP CB C 38.992 0.051 . 396 38 38 ASP N N 123.386 0.005 . 397 39 39 THR H H 7.828 0.001 . 398 39 39 THR HA H 4.037 0.002 . 399 39 39 THR HB H 4.058 0.000 . 400 39 39 THR HG2 H 1.167 0.000 . 401 39 39 THR C C 174.278 0.004 . 402 39 39 THR CA C 62.065 0.056 . 403 39 39 THR CB C 69.470 0.026 . 404 39 39 THR CG2 C 19.477 0.023 . 405 39 39 THR N N 113.796 0.010 . 406 40 40 GLN H H 8.950 0.001 . 407 40 40 GLN HA H 3.920 0.000 . 408 40 40 GLN HB2 H 2.297 0.000 . 409 40 40 GLN HB3 H 2.152 0.000 . 410 40 40 GLN HG2 H 2.459 0.000 . 411 40 40 GLN HG3 H 2.347 0.000 . 412 40 40 GLN HE21 H 7.616 0.000 . 413 40 40 GLN HE22 H 6.827 0.000 . 414 40 40 GLN C C 175.975 0.002 . 415 40 40 GLN CA C 56.893 0.051 . 416 40 40 GLN CB C 27.383 0.081 . 417 40 40 GLN CG C 34.324 0.028 . 418 40 40 GLN N N 120.862 0.005 . 419 40 40 GLN NE2 N 112.206 0.001 . 420 41 41 GLY H H 8.130 0.000 . 421 41 41 GLY HA2 H 4.079 0.000 . 422 41 41 GLY HA3 H 3.778 0.000 . 423 41 41 GLY C C 174.585 0.002 . 424 41 41 GLY CA C 45.759 0.038 . 425 41 41 GLY N N 105.553 0.002 . 426 42 42 LEU H H 8.055 0.001 . 427 42 42 LEU HA H 4.390 0.000 . 428 42 42 LEU HB2 H 2.221 0.000 . 429 42 42 LEU HB3 H 1.286 0.005 . 430 42 42 LEU HG H 1.559 0.000 . 431 42 42 LEU HD1 H 0.549 0.000 . 432 42 42 LEU HD2 H 0.608 0.000 . 433 42 42 LEU C C 175.583 0.002 . 434 42 42 LEU CA C 53.510 0.051 . 435 42 42 LEU CB C 40.956 0.049 . 436 42 42 LEU CG C 25.999 0.000 . 437 42 42 LEU CD1 C 24.799 0.000 . 438 42 42 LEU CD2 C 22.764 0.000 . 439 42 42 LEU N N 124.167 0.012 . 440 43 43 ASP H H 8.074 0.001 . 441 43 43 ASP HA H 4.353 0.000 . 442 43 43 ASP HB2 H 2.677 0.000 . 443 43 43 ASP HB3 H 2.658 0.000 . 444 43 43 ASP C C 177.997 0.001 . 445 43 43 ASP CA C 56.009 0.053 . 446 43 43 ASP CB C 41.161 0.066 . 447 43 43 ASP N N 123.317 0.008 . 448 44 44 GLY H H 9.290 0.002 . 449 44 44 GLY HA2 H 3.898 0.000 . 450 44 44 GLY HA3 H 4.251 0.000 . 451 44 44 GLY C C 174.528 0.007 . 452 44 44 GLY CA C 45.597 0.026 . 453 44 44 GLY N N 112.884 0.014 . 454 45 45 TRP H H 8.413 0.002 . 455 45 45 TRP HA H 5.017 0.000 . 456 45 45 TRP HB2 H 3.361 0.000 . 457 45 45 TRP HB3 H 2.963 0.002 . 458 45 45 TRP HD1 H 7.045 0.002 . 459 45 45 TRP HE1 H 10.151 0.001 . 460 45 45 TRP HE3 H 7.248 0.008 . 461 45 45 TRP HZ2 H 7.481 0.015 . 462 45 45 TRP HZ3 H 6.913 0.008 . 463 45 45 TRP HH2 H 7.245 0.000 . 464 45 45 TRP C C 175.525 0.001 . 465 45 45 TRP CA C 57.112 0.054 . 466 45 45 TRP CB C 29.910 0.041 . 467 45 45 TRP CE3 C 120.827 0.000 . 468 45 45 TRP CZ2 C 114.545 0.000 . 469 45 45 TRP CZ3 C 120.663 0.000 . 470 45 45 TRP CH2 C 125.171 0.000 . 471 45 45 TRP N N 122.192 0.009 . 472 45 45 TRP NE1 N 129.431 0.005 . 473 46 46 TRP H H 10.040 0.002 . 474 46 46 TRP HA H 5.661 0.007 . 475 46 46 TRP HB2 H 3.048 0.000 . 476 46 46 TRP HB3 H 3.156 0.004 . 477 46 46 TRP HD1 H 6.888 0.009 . 478 46 46 TRP HE1 H 10.698 0.003 . 479 46 46 TRP HE3 H 7.088 0.003 . 480 46 46 TRP HZ2 H 7.396 0.010 . 481 46 46 TRP HZ3 H 6.603 0.002 . 482 46 46 TRP HH2 H 7.125 0.001 . 483 46 46 TRP C C 175.403 0.010 . 484 46 46 TRP CA C 53.450 0.058 . 485 46 46 TRP CB C 31.629 0.046 . 486 46 46 TRP CD1 C 121.274 0.000 . 487 46 46 TRP CZ2 C 113.975 0.006 . 488 46 46 TRP CZ3 C 121.684 0.000 . 489 46 46 TRP CH2 C 125.559 0.065 . 490 46 46 TRP N N 125.689 0.006 . 491 46 46 TRP NE1 N 128.224 0.002 . 492 47 47 LEU H H 9.360 0.001 . 493 47 47 LEU HA H 4.999 0.000 . 494 47 47 LEU HB2 H 1.990 0.000 . 495 47 47 LEU HB3 H 1.615 0.000 . 496 47 47 LEU HG H 1.404 0.000 . 497 47 47 LEU HD1 H 0.837 0.000 . 498 47 47 LEU HD2 H 0.957 0.000 . 499 47 47 LEU C C 176.131 0.004 . 500 47 47 LEU CA C 54.780 0.045 . 501 47 47 LEU CB C 43.753 0.071 . 502 47 47 LEU CG C 27.464 0.000 . 503 47 47 LEU CD1 C 25.762 0.000 . 504 47 47 LEU CD2 C 22.492 0.000 . 505 47 47 LEU N N 124.945 0.007 . 506 48 48 CYS H H 9.281 0.001 . 507 48 48 CYS HA H 5.612 0.000 . 508 48 48 CYS HB2 H 2.675 0.000 . 509 48 48 CYS HB3 H 2.675 0.000 . 510 48 48 CYS C C 172.161 0.001 . 511 48 48 CYS CA C 57.242 0.062 . 512 48 48 CYS CB C 34.387 0.034 . 513 48 48 CYS N N 124.977 0.011 . 514 49 49 SER H H 9.042 0.001 . 515 49 49 SER HA H 5.412 0.000 . 516 49 49 SER HB2 H 3.628 0.000 . 517 49 49 SER HB3 H 3.532 0.000 . 518 49 49 SER C C 173.578 0.003 . 519 49 49 SER CA C 56.001 0.036 . 520 49 49 SER CB C 65.079 0.044 . 521 49 49 SER N N 112.913 0.009 . 522 50 50 LEU H H 9.069 0.001 . 523 50 50 LEU HA H 4.697 0.000 . 524 50 50 LEU HB2 H 1.860 0.000 . 525 50 50 LEU HB3 H 1.307 0.003 . 526 50 50 LEU HG H 1.250 0.000 . 527 50 50 LEU HD1 H 1.062 0.000 . 528 50 50 LEU HD2 H 0.656 0.000 . 529 50 50 LEU C C 175.762 0.000 . 530 50 50 LEU CA C 54.228 0.030 . 531 50 50 LEU CB C 45.807 0.017 . 532 50 50 LEU CG C 27.566 0.000 . 533 50 50 LEU CD1 C 27.364 0.027 . 534 50 50 LEU CD2 C 23.191 0.000 . 535 50 50 LEU N N 128.897 0.003 . 536 51 51 HIS HA H 4.474 0.000 . 537 51 51 HIS HB2 H 3.332 0.005 . 538 51 51 HIS HB3 H 3.332 0.005 . 539 51 51 HIS HD2 H 7.092 0.000 . 540 51 51 HIS C C 175.776 0.001 . 541 51 51 HIS CA C 56.486 0.062 . 542 51 51 HIS CB C 28.617 0.127 . 543 52 52 GLY H H 8.638 0.001 . 544 52 52 GLY HA2 H 4.252 0.001 . 545 52 52 GLY HA3 H 3.586 0.000 . 546 52 52 GLY C C 173.607 0.003 . 547 52 52 GLY CA C 45.535 0.019 . 548 52 52 GLY N N 104.426 0.005 . 549 53 53 ARG H H 7.925 0.001 . 550 53 53 ARG HA H 4.653 0.000 . 551 53 53 ARG HB2 H 1.919 0.010 . 552 53 53 ARG HB3 H 1.919 0.010 . 553 53 53 ARG HG2 H 1.731 0.000 . 554 53 53 ARG HG3 H 1.636 0.000 . 555 53 53 ARG HD2 H 3.306 0.000 . 556 53 53 ARG HD3 H 3.306 0.000 . 557 53 53 ARG C C 174.461 0.003 . 558 53 53 ARG CA C 54.850 0.047 . 559 53 53 ARG CB C 32.052 0.034 . 560 53 53 ARG CG C 27.548 0.040 . 561 53 53 ARG CD C 43.566 0.000 . 562 53 53 ARG N N 121.913 0.004 . 563 54 54 GLN H H 8.588 0.001 . 564 54 54 GLN HA H 5.693 0.000 . 565 54 54 GLN HB2 H 1.950 0.000 . 566 54 54 GLN HB3 H 1.950 0.000 . 567 54 54 GLN HG2 H 2.310 0.000 . 568 54 54 GLN HG3 H 2.167 0.000 . 569 54 54 GLN HE21 H 7.413 0.000 . 570 54 54 GLN HE22 H 6.699 0.000 . 571 54 54 GLN C C 176.493 0.002 . 572 54 54 GLN CA C 54.182 0.039 . 573 54 54 GLN CB C 31.415 0.038 . 574 54 54 GLN CG C 34.613 0.084 . 575 54 54 GLN N N 121.392 0.005 . 576 54 54 GLN NE2 N 110.349 0.000 . 577 55 55 GLY H H 8.808 0.000 . 578 55 55 GLY HA2 H 4.370 0.003 . 579 55 55 GLY HA3 H 3.959 0.000 . 580 55 55 GLY C C 171.550 0.005 . 581 55 55 GLY CA C 45.532 0.026 . 582 55 55 GLY N N 109.272 0.011 . 583 56 56 ILE H H 8.770 0.001 . 584 56 56 ILE HA H 5.877 0.000 . 585 56 56 ILE HB H 2.019 0.000 . 586 56 56 ILE HG12 H 1.546 0.000 . 587 56 56 ILE HG13 H 0.934 0.000 . 588 56 56 ILE HG2 H 0.955 0.000 . 589 56 56 ILE HD1 H 0.339 0.000 . 590 56 56 ILE C C 176.970 0.003 . 591 56 56 ILE CA C 60.984 0.069 . 592 56 56 ILE CB C 40.728 0.037 . 593 56 56 ILE CG1 C 26.053 0.010 . 594 56 56 ILE CG2 C 19.073 0.000 . 595 56 56 ILE CD1 C 13.230 0.065 . 596 56 56 ILE N N 114.763 0.007 . 597 57 57 VAL H H 9.365 0.001 . 598 57 57 VAL HA H 5.075 0.000 . 599 57 57 VAL HB H 2.117 0.000 . 600 57 57 VAL HG1 H 1.035 0.000 . 601 57 57 VAL HG2 H 1.035 0.000 . 602 57 57 VAL C C 172.900 0.000 . 603 57 57 VAL CA C 58.705 0.040 . 604 57 57 VAL CB C 37.621 0.032 . 605 57 57 VAL CG1 C 23.187 0.000 . 606 57 57 VAL N N 119.419 0.007 . 607 58 58 PRO HA H 3.578 0.000 . 608 58 58 PRO HB2 H 1.519 0.000 . 609 58 58 PRO HB3 H 1.204 0.000 . 610 58 58 PRO HG2 H 1.739 0.000 . 611 58 58 PRO HG3 H 1.199 0.000 . 612 58 58 PRO HD2 H 3.347 0.000 . 613 58 58 PRO HD3 H 3.815 0.000 . 614 58 58 PRO C C 177.430 0.000 . 615 58 58 PRO CA C 61.683 0.043 . 616 58 58 PRO CB C 30.191 0.024 . 617 58 58 PRO CG C 27.430 0.009 . 618 58 58 PRO CD C 50.963 0.013 . 619 59 59 GLY H H 7.975 0.001 . 620 59 59 GLY HA2 H 1.860 0.000 . 621 59 59 GLY HA3 H 2.011 0.000 . 622 59 59 GLY C C 174.340 0.012 . 623 59 59 GLY CA C 45.530 0.038 . 624 59 59 GLY N N 114.521 0.013 . 625 60 60 ASN H H 7.804 0.001 . 626 60 60 ASN HA H 4.374 0.000 . 627 60 60 ASN HB2 H 3.007 0.000 . 628 60 60 ASN HB3 H 2.634 0.000 . 629 60 60 ASN C C 176.784 0.005 . 630 60 60 ASN CA C 53.696 0.037 . 631 60 60 ASN CB C 36.692 0.029 . 632 60 60 ASN N N 114.005 0.013 . 633 61 61 ARG H H 7.548 0.001 . 634 61 61 ARG HA H 4.562 0.000 . 635 61 61 ARG HB2 H 2.300 0.005 . 636 61 61 ARG HB3 H 1.813 0.000 . 637 61 61 ARG HG2 H 1.642 0.000 . 638 61 61 ARG HG3 H 1.530 0.000 . 639 61 61 ARG HD2 H 2.913 0.000 . 640 61 61 ARG HD3 H 2.881 0.000 . 641 61 61 ARG C C 173.941 0.000 . 642 61 61 ARG CA C 55.697 0.036 . 643 61 61 ARG CB C 30.704 0.049 . 644 61 61 ARG CG C 28.089 0.024 . 645 61 61 ARG CD C 43.498 0.024 . 646 61 61 ARG N N 116.961 0.014 . 647 62 62 LEU H H 7.443 0.001 . 648 62 62 LEU HA H 4.953 0.004 . 649 62 62 LEU HB2 H 1.449 0.000 . 650 62 62 LEU HB3 H 0.979 0.000 . 651 62 62 LEU HG H 1.148 0.000 . 652 62 62 LEU HD1 H 0.517 0.000 . 653 62 62 LEU HD2 H 0.367 0.000 . 654 62 62 LEU C C 175.566 0.005 . 655 62 62 LEU CA C 53.533 0.050 . 656 62 62 LEU CB C 46.642 0.020 . 657 62 62 LEU CG C 27.316 0.000 . 658 62 62 LEU CD1 C 26.208 0.000 . 659 62 62 LEU CD2 C 23.641 0.000 . 660 62 62 LEU N N 118.910 0.008 . 661 63 63 LYS H H 8.603 0.002 . 662 63 63 LYS HA H 4.728 0.000 . 663 63 63 LYS HB2 H 1.732 0.000 . 664 63 63 LYS HB3 H 1.644 0.000 . 665 63 63 LYS HG2 H 1.419 0.000 . 666 63 63 LYS HG3 H 1.323 0.000 . 667 63 63 LYS HD2 H 1.629 0.000 . 668 63 63 LYS HD3 H 1.629 0.000 . 669 63 63 LYS HE2 H 2.973 0.000 . 670 63 63 LYS HE3 H 2.973 0.000 . 671 63 63 LYS C C 175.950 0.001 . 672 63 63 LYS CA C 54.438 0.062 . 673 63 63 LYS CB C 36.161 0.023 . 674 63 63 LYS CG C 24.706 0.001 . 675 63 63 LYS CD C 29.703 0.000 . 676 63 63 LYS CE C 42.301 0.000 . 677 63 63 LYS N N 119.583 0.009 . 678 64 64 ILE H H 8.916 0.001 . 679 64 64 ILE HA H 4.094 0.000 . 680 64 64 ILE HB H 1.857 0.000 . 681 64 64 ILE HG12 H 1.753 0.000 . 682 64 64 ILE HG13 H 1.165 0.000 . 683 64 64 ILE HG2 H 0.907 0.000 . 684 64 64 ILE HD1 H 0.679 0.000 . 685 64 64 ILE C C 176.318 0.004 . 686 64 64 ILE CA C 62.555 0.066 . 687 64 64 ILE CB C 37.592 0.027 . 688 64 64 ILE CG1 C 29.078 0.010 . 689 64 64 ILE CG2 C 17.434 0.000 . 690 64 64 ILE CD1 C 12.413 0.018 . 691 64 64 ILE N N 127.840 0.009 . 692 65 65 LEU H H 8.762 0.003 . 693 65 65 LEU HA H 4.442 0.000 . 694 65 65 LEU HB2 H 1.653 0.000 . 695 65 65 LEU HB3 H 1.408 0.000 . 696 65 65 LEU HG H 0.807 0.000 . 697 65 65 LEU HD1 H 0.813 0.000 . 698 65 65 LEU HD2 H 0.796 0.000 . 699 65 65 LEU C C 176.066 0.002 . 700 65 65 LEU CA C 54.194 0.044 . 701 65 65 LEU CB C 41.228 0.050 . 702 65 65 LEU CG C 27.141 0.000 . 703 65 65 LEU CD1 C 25.852 0.000 . 704 65 65 LEU CD2 C 22.954 0.000 . 705 65 65 LEU N N 129.712 0.019 . 706 66 66 VAL H H 7.910 0.002 . 707 66 66 VAL HA H 4.037 0.003 . 708 66 66 VAL HB H 2.059 0.000 . 709 66 66 VAL HG1 H 0.965 0.000 . 710 66 66 VAL HG2 H 0.965 0.000 . 711 66 66 VAL C C 176.782 0.005 . 712 66 66 VAL CA C 62.765 0.055 . 713 66 66 VAL CB C 32.815 0.041 . 714 66 66 VAL CG1 C 21.047 0.000 . 715 66 66 VAL N N 121.212 0.003 . 716 67 67 GLY H H 8.568 0.001 . 717 67 67 GLY C C 173.767 0.001 . 718 67 67 GLY CA C 45.373 0.036 . 719 67 67 GLY N N 112.796 0.016 . 720 68 68 MET H H 7.997 0.001 . 721 68 68 MET HA H 4.438 0.012 . 722 68 68 MET HB2 H 1.899 0.000 . 723 68 68 MET HB3 H 1.899 0.000 . 724 68 68 MET HG2 H 2.459 0.000 . 725 68 68 MET HG3 H 2.459 0.000 . 726 68 68 MET HE H 2.037 0.000 . 727 68 68 MET C C 175.354 0.017 . 728 68 68 MET CA C 55.502 0.092 . 729 68 68 MET CB C 32.805 0.051 . 730 68 68 MET CG C 31.986 0.000 . 731 68 68 MET CE C 17.072 0.000 . 732 68 68 MET N N 119.534 0.012 . 733 69 69 TYR H H 8.186 0.002 . 734 69 69 TYR HA H 4.741 0.000 . 735 69 69 TYR HB2 H 3.122 0.000 . 736 69 69 TYR HB3 H 2.814 0.002 . 737 69 69 TYR HD1 H 7.085 0.000 . 738 69 69 TYR HD2 H 7.085 0.000 . 739 69 69 TYR C C 175.396 0.005 . 740 69 69 TYR CA C 57.389 0.059 . 741 69 69 TYR CB C 39.451 0.057 . 742 69 69 TYR N N 120.188 0.026 . 743 70 70 ASP H H 8.280 0.001 . 744 70 70 ASP C C 175.787 0.002 . 745 70 70 ASP CA C 54.249 0.046 . 746 70 70 ASP CB C 41.374 0.025 . 747 70 70 ASP N N 121.417 0.012 . 748 71 71 LYS H H 8.106 0.001 . 749 71 71 LYS HB2 H 1.823 0.000 . 750 71 71 LYS HB3 H 1.727 0.000 . 751 71 71 LYS HG2 H 1.398 0.000 . 752 71 71 LYS HG3 H 1.398 0.000 . 753 71 71 LYS HD2 H 1.596 0.000 . 754 71 71 LYS HD3 H 1.596 0.000 . 755 71 71 LYS HE2 H 2.990 0.000 . 756 71 71 LYS HE3 H 2.990 0.000 . 757 71 71 LYS C C 176.176 0.002 . 758 71 71 LYS CA C 56.084 0.024 . 759 71 71 LYS CB C 33.028 0.112 . 760 71 71 LYS CG C 24.731 0.000 . 761 71 71 LYS CD C 29.141 0.000 . 762 71 71 LYS CE C 42.187 0.003 . 763 71 71 LYS N N 121.364 0.005 . 764 72 72 LYS H H 8.321 0.002 . 765 72 72 LYS HA H 4.427 0.127 . 766 72 72 LYS HB2 H 1.796 0.000 . 767 72 72 LYS HB3 H 1.722 0.000 . 768 72 72 LYS HG2 H 1.438 0.000 . 769 72 72 LYS HG3 H 1.438 0.000 . 770 72 72 LYS HD2 H 1.672 0.000 . 771 72 72 LYS HD3 H 1.672 0.000 . 772 72 72 LYS HE2 H 2.979 0.000 . 773 72 72 LYS HE3 H 2.979 0.000 . 774 72 72 LYS C C 174.462 0.000 . 775 72 72 LYS CA C 54.328 0.025 . 776 72 72 LYS CB C 32.496 0.044 . 777 72 72 LYS CG C 24.606 0.000 . 778 72 72 LYS CD C 29.213 0.000 . 779 72 72 LYS CE C 42.239 0.000 . 780 72 72 LYS N N 123.809 0.015 . 781 73 73 PRO HA H 4.402 0.000 . 782 73 73 PRO HB2 H 2.275 0.000 . 783 73 73 PRO HB3 H 1.906 0.000 . 784 73 73 PRO HG2 H 2.009 0.000 . 785 73 73 PRO HG3 H 1.966 0.000 . 786 73 73 PRO HD2 H 3.791 0.000 . 787 73 73 PRO HD3 H 3.592 0.000 . 788 73 73 PRO C C 176.654 0.003 . 789 73 73 PRO CA C 63.194 0.036 . 790 73 73 PRO CB C 32.109 0.030 . 791 73 73 PRO CG C 27.512 0.020 . 792 73 73 PRO CD C 50.675 0.012 . 793 74 74 ALA H H 8.412 0.001 . 794 74 74 ALA HA H 4.315 0.000 . 795 74 74 ALA HB H 1.406 0.000 . 796 74 74 ALA C C 178.235 0.005 . 797 74 74 ALA CA C 52.669 0.044 . 798 74 74 ALA CB C 19.375 0.034 . 799 74 74 ALA N N 124.316 0.004 . 800 75 75 GLY H H 8.280 0.001 . 801 75 75 GLY HA2 H 3.924 0.000 . 802 75 75 GLY HA3 H 3.924 0.000 . 803 75 75 GLY C C 173.899 0.005 . 804 75 75 GLY CA C 45.299 0.034 . 805 75 75 GLY N N 107.777 0.016 . 806 76 76 GLU H H 8.173 0.001 . 807 76 76 GLU HA H 4.241 0.000 . 808 76 76 GLU HB2 H 1.919 0.000 . 809 76 76 GLU HB3 H 1.812 0.000 . 810 76 76 GLU HG2 H 2.136 0.000 . 811 76 76 GLU HG3 H 2.072 0.000 . 812 76 76 GLU C C 175.949 0.003 . 813 76 76 GLU CA C 56.482 0.062 . 814 76 76 GLU CB C 30.473 0.050 . 815 76 76 GLU CG C 36.221 0.039 . 816 76 76 GLU N N 120.296 0.017 . 817 77 77 PHE H H 8.217 0.001 . 818 77 77 PHE HA H 4.634 0.000 . 819 77 77 PHE HB2 H 3.118 0.000 . 820 77 77 PHE HB3 H 2.991 0.002 . 821 77 77 PHE HD1 H 7.219 0.000 . 822 77 77 PHE HD2 H 7.219 0.000 . 823 77 77 PHE C C 175.058 0.000 . 824 77 77 PHE CA C 57.533 0.058 . 825 77 77 PHE CB C 39.725 0.150 . 826 77 77 PHE N N 121.018 0.005 . 827 78 78 ILE H H 8.027 0.003 . 828 78 78 ILE HA H 4.162 0.002 . 829 78 78 ILE HB H 1.770 0.000 . 830 78 78 ILE HG12 H 1.426 0.000 . 831 78 78 ILE HG13 H 1.118 0.000 . 832 78 78 ILE HG2 H 0.829 0.000 . 833 78 78 ILE HD1 H 0.812 0.000 . 834 78 78 ILE C C 175.586 0.001 . 835 78 78 ILE CA C 60.718 0.053 . 836 78 78 ILE CB C 38.896 0.036 . 837 78 78 ILE CG1 C 27.271 0.016 . 838 78 78 ILE CG2 C 17.433 0.000 . 839 78 78 ILE CD1 C 12.714 0.000 . 840 78 78 ILE N N 123.639 0.028 . 841 79 79 VAL H H 8.293 0.001 . 842 79 79 VAL HA H 4.176 0.000 . 843 79 79 VAL HB H 2.061 0.000 . 844 79 79 VAL HG1 H 0.961 0.000 . 845 79 79 VAL HG2 H 0.961 0.000 . 846 79 79 VAL C C 176.207 0.001 . 847 79 79 VAL CA C 62.325 0.038 . 848 79 79 VAL CB C 32.817 0.031 . 849 79 79 VAL CG1 C 21.093 0.032 . 850 79 79 VAL N N 125.694 0.004 . 851 80 80 THR H H 8.286 0.001 . 852 80 80 THR HA H 4.418 0.000 . 853 80 80 THR HB H 4.286 0.000 . 854 80 80 THR HG2 H 1.170 0.000 . 855 80 80 THR C C 173.471 0.002 . 856 80 80 THR CA C 61.329 0.050 . 857 80 80 THR CB C 70.130 0.044 . 858 80 80 THR CG2 C 21.358 0.000 . 859 80 80 THR N N 118.496 0.005 . 860 81 81 ASP H H 7.945 0.001 . 861 81 81 ASP HA H 4.404 0.000 . 862 81 81 ASP HB2 H 2.664 0.000 . 863 81 81 ASP HB3 H 2.557 0.000 . 864 81 81 ASP C C 171.333 0.000 . 865 81 81 ASP CA C 55.992 0.012 . 866 81 81 ASP CB C 42.300 0.038 . 867 81 81 ASP N N 128.197 0.006 . stop_ save_