data_30505 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of a Class I Hydrophobin from Wallemia ichthyophaga ; _BMRB_accession_number 30505 _BMRB_flat_file_name bmr30505.str _Entry_type original _Submission_date 2018-08-01 _Accession_date 2018-08-01 _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 Kenward C. . . 2 Langelaan D. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 365 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-02 original BMRB . stop_ _Original_release_date 2018-09-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of a Class I Hydrophobin from Wallemia ichthyophaga ; _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 Kenward C. . . 2 Langelaan D. N. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Hydrophobin _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 9444.642 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSGWESKTGSCNTGKLACCD TNKKVQKSTGEESGLLHTGD VLDQVAIQCTQIPLLIGIAI EDECKNTPTCCEDVEDDGLV GINCTPIPLI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 TRP 5 GLU 6 SER 7 LYS 8 THR 9 GLY 10 SER 11 CYS 12 ASN 13 THR 14 GLY 15 LYS 16 LEU 17 ALA 18 CYS 19 CYS 20 ASP 21 THR 22 ASN 23 LYS 24 LYS 25 VAL 26 GLN 27 LYS 28 SER 29 THR 30 GLY 31 GLU 32 GLU 33 SER 34 GLY 35 LEU 36 LEU 37 HIS 38 THR 39 GLY 40 ASP 41 VAL 42 LEU 43 ASP 44 GLN 45 VAL 46 ALA 47 ILE 48 GLN 49 CYS 50 THR 51 GLN 52 ILE 53 PRO 54 LEU 55 LEU 56 ILE 57 GLY 58 ILE 59 ALA 60 ILE 61 GLU 62 ASP 63 GLU 64 CYS 65 LYS 66 ASN 67 THR 68 PRO 69 THR 70 CYS 71 CYS 72 GLU 73 ASP 74 VAL 75 GLU 76 ASP 77 ASP 78 GLY 79 LEU 80 VAL 81 GLY 82 ILE 83 ASN 84 CYS 85 THR 86 PRO 87 ILE 88 PRO 89 LEU 90 ILE 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 _Strain _Gene_mnemonic $entity_1 'Wallemia ichthyophaga' 1299270 Eukaryota Fungi Wallemia ichthyophaga 'EXF-994 / CBS 113033' J056_002864 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' . . . Shuffle . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '250 uM [U-13C; U-15N] WI1, 20 mM MES, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM '[U-13C; U-15N]' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100 uM [U-13C; U-15N] WI1, 20 mM MES, 50 mM sodium chloride, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 100 uM '[U-13C; U-15N]' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 2.3.1 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details QANUC save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details 'NRC - Halifax' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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' 70 . mM pH 6.5 . pH pressure 1 . atm temperature 303.15 . 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 water C 13 protons ppm 4.782 internal indirect . . . 0.25144953 water H 1 protons ppm 4.782 internal direct . . . 1.0 water N 15 protons ppm 4.782 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 HNCO' '3D HNCACB' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 1 GLY HA3 H 3.877 . 1 2 1 1 GLY CA C 43.540 . 1 3 2 2 SER HA H 4.495 0.004 1 4 2 2 SER HB2 H 3.824 0.003 1 5 2 2 SER C C 174.367 . 1 6 2 2 SER CA C 58.310 0.021 1 7 2 2 SER CB C 64.246 0.056 1 8 3 3 GLY H H 8.409 0.007 1 9 3 3 GLY HA2 H 3.877 0.006 2 10 3 3 GLY HA3 H 4.082 0.003 2 11 3 3 GLY C C 173.789 0.023 1 12 3 3 GLY CA C 45.148 0.03 1 13 3 3 GLY N N 110.345 0.039 1 14 4 4 TRP H H 8.151 0.003 1 15 4 4 TRP HA H 4.751 0.002 1 16 4 4 TRP HB2 H 3.069 0.005 2 17 4 4 TRP HB3 H 3.193 0.004 2 18 4 4 TRP HD1 H 7.280 0.002 1 19 4 4 TRP HE1 H 10.521 0.003 1 20 4 4 TRP HE3 H 7.677 0.003 1 21 4 4 TRP HZ2 H 7.421 0.005 1 22 4 4 TRP HZ3 H 6.913 0.0 1 23 4 4 TRP HH2 H 7.118 0.004 1 24 4 4 TRP C C 176.439 0.03 1 25 4 4 TRP CA C 57.634 0.023 1 26 4 4 TRP CB C 31.912 0.04 1 27 4 4 TRP CD1 C 127.521 . 1 28 4 4 TRP CE3 C 121.177 . 1 29 4 4 TRP CZ2 C 114.838 . 1 30 4 4 TRP CZ3 C 121.647 . 1 31 4 4 TRP CH2 C 123.765 . 1 32 4 4 TRP N N 120.683 0.023 1 33 4 4 TRP NE1 N 129.626 0.059 1 34 5 5 GLU H H 8.653 0.007 1 35 5 5 GLU HA H 4.492 0.004 1 36 5 5 GLU HB2 H 1.776 0.004 1 37 5 5 GLU HG2 H 2.167 0.003 1 38 5 5 GLU C C 175.479 . 1 39 5 5 GLU CA C 55.509 0.105 1 40 5 5 GLU CB C 31.691 0.067 1 41 5 5 GLU CG C 36.241 0.028 1 42 5 5 GLU N N 120.759 0.052 1 43 7 7 LYS HA H 4.390 0.003 1 44 7 7 LYS HB2 H 1.825 0.008 1 45 7 7 LYS HG2 H 1.403 0.005 1 46 7 7 LYS HD2 H 1.638 0.006 1 47 7 7 LYS HE2 H 2.910 0.012 2 48 7 7 LYS HE3 H 2.871 0.008 2 49 7 7 LYS C C 177.384 . 1 50 7 7 LYS CA C 57.674 0.041 1 51 7 7 LYS CB C 32.764 0.053 1 52 7 7 LYS CG C 24.796 0.02 1 53 7 7 LYS CD C 29.305 0.04 1 54 7 7 LYS CE C 41.997 0.019 1 55 8 8 THR H H 7.949 0.01 1 56 8 8 THR HA H 4.321 0.011 1 57 8 8 THR HB H 4.302 0.005 1 58 8 8 THR HG2 H 1.140 0.003 1 59 8 8 THR C C 175.378 0.032 1 60 8 8 THR CA C 61.982 0.07 1 61 8 8 THR CB C 70.028 0.056 1 62 8 8 THR CG2 C 21.612 0.026 1 63 8 8 THR N N 110.232 0.045 1 64 9 9 GLY H H 8.026 0.013 1 65 9 9 GLY HA2 H 3.929 0.011 2 66 9 9 GLY HA3 H 3.969 0.006 2 67 9 9 GLY C C 174.277 0.036 1 68 9 9 GLY CA C 46.098 0.019 1 69 9 9 GLY N N 110.771 0.062 1 70 10 10 SER H H 7.795 0.008 1 71 10 10 SER HA H 4.369 0.004 1 72 10 10 SER HB2 H 3.744 0.01 1 73 10 10 SER C C 173.562 0.018 1 74 10 10 SER CA C 58.907 0.043 1 75 10 10 SER CB C 64.348 0.022 1 76 10 10 SER N N 113.681 0.032 1 77 11 11 CYS H H 8.728 0.011 1 78 11 11 CYS HA H 4.705 0.008 1 79 11 11 CYS HB2 H 3.192 0.003 2 80 11 11 CYS HB3 H 2.419 0.007 2 81 11 11 CYS C C 174.375 . 1 82 11 11 CYS CA C 54.076 0.053 1 83 11 11 CYS CB C 37.533 0.046 1 84 11 11 CYS N N 120.981 0.059 1 85 12 12 ASN HA H 4.519 0.004 1 86 12 12 ASN HB2 H 2.867 0.008 2 87 12 12 ASN HB3 H 2.850 0.003 2 88 12 12 ASN HD21 H 6.925 0.001 1 89 12 12 ASN HD22 H 7.618 0.001 1 90 12 12 ASN C C 176.279 0.03 1 91 12 12 ASN CA C 55.876 0.018 1 92 12 12 ASN CB C 38.508 0.075 1 93 12 12 ASN ND2 N 112.893 0.051 1 94 13 13 THR H H 7.864 0.006 1 95 13 13 THR HA H 4.493 0.005 1 96 13 13 THR HB H 4.376 0.004 1 97 13 13 THR HG2 H 1.175 0.004 1 98 13 13 THR C C 174.220 0.037 1 99 13 13 THR CA C 61.236 0.088 1 100 13 13 THR CB C 69.939 0.013 1 101 13 13 THR CG2 C 21.585 0.034 1 102 13 13 THR N N 108.803 0.028 1 103 14 14 GLY H H 7.467 0.005 1 104 14 14 GLY HA2 H 3.811 0.002 2 105 14 14 GLY HA3 H 4.257 0.003 2 106 14 14 GLY C C 172.769 0.027 1 107 14 14 GLY CA C 44.669 0.016 1 108 14 14 GLY N N 110.449 0.046 1 109 15 15 LYS H H 8.907 0.005 1 110 15 15 LYS HA H 4.662 0.004 1 111 15 15 LYS HB2 H 1.691 0.008 2 112 15 15 LYS HB3 H 1.464 0.009 2 113 15 15 LYS HG2 H 1.398 0.007 1 114 15 15 LYS HD2 H 1.719 0.005 2 115 15 15 LYS HD3 H 1.606 0.005 2 116 15 15 LYS HE2 H 3.061 0.005 2 117 15 15 LYS HE3 H 3.071 0.003 2 118 15 15 LYS C C 175.413 0.033 1 119 15 15 LYS CA C 54.483 0.025 1 120 15 15 LYS CB C 35.024 0.096 1 121 15 15 LYS CG C 25.188 0.025 1 122 15 15 LYS CD C 29.724 0.042 1 123 15 15 LYS CE C 42.611 0.021 1 124 15 15 LYS N N 119.723 0.032 1 125 16 16 LEU H H 8.426 0.01 1 126 16 16 LEU HA H 4.854 0.005 1 127 16 16 LEU HB2 H 1.313 0.005 2 128 16 16 LEU HB3 H 1.705 0.005 2 129 16 16 LEU HG H 1.615 0.007 1 130 16 16 LEU HD1 H 0.794 0.009 2 131 16 16 LEU HD2 H 0.819 0.004 2 132 16 16 LEU C C 176.585 0.041 1 133 16 16 LEU CA C 55.069 0.034 1 134 16 16 LEU CB C 44.064 0.045 1 135 16 16 LEU CG C 27.329 0.111 1 136 16 16 LEU CD1 C 25.267 0.088 2 137 16 16 LEU CD2 C 25.566 0.028 2 138 16 16 LEU N N 126.062 0.043 1 139 17 17 ALA H H 8.850 0.004 1 140 17 17 ALA HA H 4.522 0.004 1 141 17 17 ALA HB H 1.325 0.006 1 142 17 17 ALA CA C 52.078 0.039 1 143 17 17 ALA CB C 23.322 0.055 1 144 17 17 ALA N N 125.034 0.052 1 145 18 18 CYS H H 9.227 0.006 1 146 18 18 CYS HA H 4.906 0.006 1 147 18 18 CYS HB2 H 3.443 0.004 2 148 18 18 CYS HB3 H 2.303 0.004 2 149 18 18 CYS C C 173.921 0.009 1 150 18 18 CYS CA C 54.002 0.057 1 151 18 18 CYS CB C 38.801 0.047 1 152 18 18 CYS N N 124.459 0.014 1 153 19 19 CYS H H 8.686 0.014 1 154 19 19 CYS HA H 5.348 0.004 1 155 19 19 CYS HB2 H 2.593 0.006 2 156 19 19 CYS HB3 H 2.778 0.005 2 157 19 19 CYS C C 172.077 0.038 1 158 19 19 CYS CA C 56.789 0.032 1 159 19 19 CYS CB C 50.061 0.021 1 160 19 19 CYS N N 125.206 0.044 1 161 20 20 ASP H H 8.520 0.011 1 162 20 20 ASP HA H 5.066 0.004 1 163 20 20 ASP HB2 H 2.350 0.005 2 164 20 20 ASP HB3 H 2.976 0.007 2 165 20 20 ASP C C 176.784 0.037 1 166 20 20 ASP CA C 52.225 0.035 1 167 20 20 ASP CB C 41.503 0.047 1 168 20 20 ASP N N 121.282 0.039 1 169 21 21 THR H H 8.338 0.005 1 170 21 21 THR HA H 3.937 0.003 1 171 21 21 THR HB H 4.384 0.004 1 172 21 21 THR HG2 H 1.046 0.003 1 173 21 21 THR C C 174.877 0.02 1 174 21 21 THR CA C 63.563 0.065 1 175 21 21 THR CB C 68.095 0.03 1 176 21 21 THR CG2 C 21.408 0.014 1 177 21 21 THR N N 113.316 0.026 1 178 22 22 ASN H H 8.529 0.007 1 179 22 22 ASN HA H 4.795 0.013 1 180 22 22 ASN HB2 H 2.815 0.008 2 181 22 22 ASN HB3 H 2.872 0.009 2 182 22 22 ASN HD21 H 7.886 0.003 1 183 22 22 ASN HD22 H 6.972 0.004 1 184 22 22 ASN C C 175.092 0.015 1 185 22 22 ASN CA C 53.566 0.053 1 186 22 22 ASN CB C 39.590 0.04 1 187 22 22 ASN N N 117.152 0.029 1 188 22 22 ASN ND2 N 115.543 0.034 1 189 23 23 LYS H H 7.655 0.007 1 190 23 23 LYS HA H 4.536 0.004 1 191 23 23 LYS HB2 H 1.899 0.004 2 192 23 23 LYS HB3 H 1.755 0.005 2 193 23 23 LYS HG2 H 1.296 0.006 1 194 23 23 LYS HD2 H 1.639 0.004 1 195 23 23 LYS HE2 H 2.974 0.004 1 196 23 23 LYS C C 174.120 0.026 1 197 23 23 LYS CA C 54.866 0.047 1 198 23 23 LYS CB C 32.663 0.045 1 199 23 23 LYS CG C 24.867 0.065 1 200 23 23 LYS CD C 29.215 0.031 1 201 23 23 LYS CE C 42.276 0.013 1 202 23 23 LYS N N 123.649 0.033 1 203 24 24 LYS H H 7.961 0.002 1 204 24 24 LYS HA H 4.786 0.009 1 205 24 24 LYS HB2 H 1.837 0.005 2 206 24 24 LYS HB3 H 1.748 0.007 2 207 24 24 LYS HG2 H 1.508 0.003 2 208 24 24 LYS HG3 H 1.401 0.004 2 209 24 24 LYS HD2 H 1.665 0.007 1 210 24 24 LYS HE2 H 2.991 0.003 1 211 24 24 LYS C C 177.391 0.02 1 212 24 24 LYS CA C 56.247 0.04 1 213 24 24 LYS CB C 33.194 0.035 1 214 24 24 LYS CG C 25.664 0.031 1 215 24 24 LYS CD C 29.107 0.04 1 216 24 24 LYS CE C 42.399 0.035 1 217 24 24 LYS N N 122.813 0.025 1 218 25 25 VAL H H 8.345 0.004 1 219 25 25 VAL HA H 4.167 0.003 1 220 25 25 VAL HB H 1.797 0.004 1 221 25 25 VAL HG1 H 0.823 0.008 2 222 25 25 VAL HG2 H 0.789 0.009 2 223 25 25 VAL C C 175.093 0.008 1 224 25 25 VAL CA C 61.451 0.027 1 225 25 25 VAL CB C 33.593 0.05 1 226 25 25 VAL CG1 C 21.019 0.013 2 227 25 25 VAL CG2 C 20.783 0.064 2 228 25 25 VAL N N 122.995 0.049 1 229 26 26 GLN H H 8.509 0.004 1 230 26 26 GLN HA H 4.455 0.003 1 231 26 26 GLN HB2 H 1.948 0.006 2 232 26 26 GLN HB3 H 2.058 0.006 2 233 26 26 GLN HG2 H 2.324 0.004 1 234 26 26 GLN HE21 H 7.529 0.007 1 235 26 26 GLN HE22 H 6.849 0.001 1 236 26 26 GLN C C 175.465 . 1 237 26 26 GLN CA C 55.201 0.035 1 238 26 26 GLN CB C 29.683 0.04 1 239 26 26 GLN CG C 33.847 0.028 1 240 26 26 GLN N N 125.121 0.085 1 241 26 26 GLN NE2 N 112.249 0.083 1 242 27 27 LYS H H 8.519 0.002 1 243 27 27 LYS HA H 4.356 0.004 1 244 27 27 LYS HB2 H 1.811 0.008 2 245 27 27 LYS HB3 H 1.713 0.004 2 246 27 27 LYS HG2 H 1.388 0.008 1 247 27 27 LYS HD2 H 1.617 0.003 1 248 27 27 LYS HE2 H 2.890 0.002 1 249 27 27 LYS C C 176.427 0.021 1 250 27 27 LYS CA C 56.129 0.048 1 251 27 27 LYS CB C 33.448 0.024 1 252 27 27 LYS CG C 24.778 0.081 1 253 27 27 LYS CD C 29.106 0.077 1 254 27 27 LYS CE C 41.806 0.032 1 255 27 27 LYS N N 124.819 0.077 1 256 28 28 SER H H 8.602 0.008 1 257 28 28 SER HA H 4.557 0.006 1 258 28 28 SER HB2 H 3.885 0.015 1 259 28 28 SER C C 174.872 0.02 1 260 28 28 SER CA C 58.304 0.023 1 261 28 28 SER CB C 63.888 0.009 1 262 28 28 SER N N 117.622 0.052 1 263 29 29 THR H H 8.316 0.002 1 264 29 29 THR HA H 4.394 0.003 1 265 29 29 THR HB H 4.311 0.005 1 266 29 29 THR HG2 H 1.204 0.005 1 267 29 29 THR C C 175.196 0.001 1 268 29 29 THR CA C 61.964 0.057 1 269 29 29 THR CB C 69.887 0.02 1 270 29 29 THR CG2 C 21.662 0.014 1 271 29 29 THR N N 115.272 0.054 1 272 30 30 GLY H H 8.427 0.003 1 273 30 30 GLY HA2 H 3.967 0.01 2 274 30 30 GLY HA3 H 4.025 0.011 2 275 30 30 GLY C C 174.363 . 1 276 30 30 GLY CA C 45.406 0.048 1 277 30 30 GLY N N 110.922 0.045 1 278 31 31 GLU H H 8.323 0.002 1 279 31 31 GLU HA H 4.286 0.003 1 280 31 31 GLU HB2 H 1.935 0.002 2 281 31 31 GLU HB3 H 2.072 0.002 2 282 31 31 GLU HG2 H 2.253 0.002 1 283 31 31 GLU C C 176.965 0.037 1 284 31 31 GLU CA C 56.932 0.045 1 285 31 31 GLU CB C 30.277 0.06 1 286 31 31 GLU CG C 36.357 0.052 1 287 31 31 GLU N N 120.733 0.022 1 288 32 32 GLU H H 8.622 0.002 1 289 32 32 GLU HA H 4.279 0.006 1 290 32 32 GLU HB2 H 1.986 0.008 2 291 32 32 GLU HB3 H 2.085 0.002 2 292 32 32 GLU HG2 H 2.279 0.002 1 293 32 32 GLU C C 176.833 0.02 1 294 32 32 GLU CA C 57.096 0.083 1 295 32 32 GLU CB C 29.876 0.042 1 296 32 32 GLU CG C 36.294 0.006 1 297 32 32 GLU N N 121.613 0.034 1 298 33 33 SER H H 8.291 0.004 1 299 33 33 SER HA H 4.398 0.003 1 300 33 33 SER HB2 H 3.914 0.016 2 301 33 33 SER HB3 H 3.882 0.012 2 302 33 33 SER C C 175.266 0.023 1 303 33 33 SER CA C 58.942 0.022 1 304 33 33 SER CB C 63.859 0.015 1 305 33 33 SER N N 116.318 0.066 1 306 34 34 GLY H H 8.366 0.002 1 307 34 34 GLY HA2 H 3.957 0.009 1 308 34 34 GLY C C 174.144 0.03 1 309 34 34 GLY CA C 45.579 0.039 1 310 34 34 GLY N N 110.627 0.043 1 311 35 35 LEU H H 7.921 0.003 1 312 35 35 LEU HA H 4.313 0.013 1 313 35 35 LEU HB2 H 1.566 0.013 1 314 35 35 LEU HG H 1.554 0.008 1 315 35 35 LEU HD1 H 0.888 0.009 2 316 35 35 LEU HD2 H 0.834 0.004 2 317 35 35 LEU C C 177.162 0.027 1 318 35 35 LEU CA C 55.258 0.044 1 319 35 35 LEU CB C 42.440 0.049 1 320 35 35 LEU CG C 26.921 0.019 1 321 35 35 LEU CD1 C 24.963 0.023 2 322 35 35 LEU CD2 C 23.480 0.059 2 323 35 35 LEU N N 121.000 0.057 1 324 36 36 LEU H H 8.083 0.003 1 325 36 36 LEU HA H 4.311 0.005 1 326 36 36 LEU HB2 H 1.494 0.006 2 327 36 36 LEU HB3 H 1.583 0.003 2 328 36 36 LEU HG H 1.599 . 1 329 36 36 LEU HD1 H 0.829 0.002 2 330 36 36 LEU HD2 H 0.899 0.001 2 331 36 36 LEU C C 176.960 0.019 1 332 36 36 LEU CA C 55.171 0.042 1 333 36 36 LEU CB C 42.411 0.028 1 334 36 36 LEU CG C 26.929 . 1 335 36 36 LEU CD1 C 23.589 0.001 2 336 36 36 LEU CD2 C 24.864 0.086 2 337 36 36 LEU N N 121.549 0.019 1 338 37 37 HIS H H 8.409 0.003 1 339 37 37 HIS HA H 4.758 0.012 1 340 37 37 HIS HB2 H 3.143 0.003 2 341 37 37 HIS HB3 H 3.257 0.001 2 342 37 37 HIS HD2 H 7.196 0.008 1 343 37 37 HIS HE1 H 8.337 . 1 344 37 37 HIS C C 174.893 0.033 1 345 37 37 HIS CA C 55.493 0.039 1 346 37 37 HIS CB C 29.632 0.067 1 347 37 37 HIS CD2 C 120.149 . 1 348 37 37 HIS CE1 C 137.131 . 1 349 37 37 HIS N N 119.596 0.015 1 350 38 38 THR H H 8.156 0.004 1 351 38 38 THR HA H 4.332 0.005 1 352 38 38 THR HB H 4.240 0.009 1 353 38 38 THR HG2 H 1.173 0.005 1 354 38 38 THR C C 176.198 . 1 355 38 38 THR CA C 62.099 0.068 1 356 38 38 THR CB C 69.785 0.033 1 357 38 38 THR CG2 C 21.619 0.038 1 358 38 38 THR N N 115.084 0.053 1 359 39 39 GLY H H 8.419 0.004 1 360 39 39 GLY HA2 H 3.935 0.002 2 361 39 39 GLY HA3 H 4.018 0.003 2 362 39 39 GLY C C 173.756 0.0 1 363 39 39 GLY CA C 45.310 0.026 1 364 39 39 GLY N N 110.955 0.026 1 365 40 40 ASP H H 8.211 0.005 1 366 40 40 ASP HA H 4.627 0.004 1 367 40 40 ASP HB2 H 2.596 0.004 2 368 40 40 ASP HB3 H 2.684 0.004 2 369 40 40 ASP C C 176.240 . 1 370 40 40 ASP CA C 54.526 0.019 1 371 40 40 ASP CB C 41.312 0.098 1 372 40 40 ASP N N 120.555 0.028 1 373 41 41 VAL H H 8.053 0.002 1 374 41 41 VAL HA H 4.083 0.005 1 375 41 41 VAL HB H 2.064 0.003 1 376 41 41 VAL HG1 H 0.905 0.003 2 377 41 41 VAL HG2 H 0.898 0.007 2 378 41 41 VAL C C 176.082 0.016 1 379 41 41 VAL CA C 62.459 0.033 1 380 41 41 VAL CB C 32.708 0.024 1 381 41 41 VAL CG1 C 20.447 0.047 2 382 41 41 VAL CG2 C 21.323 0.0 2 383 41 41 VAL N N 119.841 0.036 1 384 42 42 LEU H H 8.283 0.004 1 385 42 42 LEU HA H 4.343 0.006 1 386 42 42 LEU HB2 H 1.608 0.015 2 387 42 42 LEU HB3 H 1.561 0.005 2 388 42 42 LEU HG H 1.584 0.007 1 389 42 42 LEU HD1 H 0.840 0.004 2 390 42 42 LEU HD2 H 0.839 0.002 2 391 42 42 LEU C C 176.879 0.034 1 392 42 42 LEU CA C 55.170 0.046 1 393 42 42 LEU CB C 42.359 0.048 1 394 42 42 LEU CG C 26.996 0.058 1 395 42 42 LEU CD1 C 24.903 0.017 2 396 42 42 LEU CD2 C 23.503 0.006 2 397 42 42 LEU N N 125.346 0.073 1 398 43 43 ASP H H 8.247 0.002 1 399 43 43 ASP HA H 4.583 0.009 1 400 43 43 ASP HB2 H 2.608 0.006 2 401 43 43 ASP HB3 H 2.669 0.013 2 402 43 43 ASP C C 175.790 0.034 1 403 43 43 ASP CA C 54.515 0.026 1 404 43 43 ASP CB C 41.151 0.046 1 405 43 43 ASP N N 120.852 0.024 1 406 44 44 GLN H H 8.054 0.005 1 407 44 44 GLN HA H 4.576 0.004 1 408 44 44 GLN HB2 H 1.938 0.008 2 409 44 44 GLN HB3 H 1.892 0.007 2 410 44 44 GLN HG2 H 2.200 0.006 2 411 44 44 GLN HG3 H 2.292 0.003 2 412 44 44 GLN HE21 H 7.493 0.008 1 413 44 44 GLN HE22 H 6.854 0.002 1 414 44 44 GLN C C 175.186 0.02 1 415 44 44 GLN CA C 55.418 0.036 1 416 44 44 GLN CB C 30.550 0.053 1 417 44 44 GLN CG C 33.967 0.059 1 418 44 44 GLN N N 119.827 0.035 1 419 44 44 GLN NE2 N 111.926 0.039 1 420 45 45 VAL H H 8.328 0.003 1 421 45 45 VAL HA H 4.147 0.004 1 422 45 45 VAL HB H 2.144 0.004 1 423 45 45 VAL HG1 H 0.953 0.007 2 424 45 45 VAL HG2 H 0.919 0.009 2 425 45 45 VAL C C 174.585 0.03 1 426 45 45 VAL CA C 62.586 0.042 1 427 45 45 VAL CB C 32.836 0.031 1 428 45 45 VAL CG1 C 20.887 0.026 2 429 45 45 VAL CG2 C 21.409 . 2 430 45 45 VAL N N 123.170 0.071 1 431 46 46 ALA H H 8.667 0.006 1 432 46 46 ALA HA H 5.623 0.006 1 433 46 46 ALA HB H 1.215 0.005 1 434 46 46 ALA C C 176.920 0.042 1 435 46 46 ALA CA C 50.355 0.04 1 436 46 46 ALA CB C 21.041 0.043 1 437 46 46 ALA N N 133.641 0.086 1 438 47 47 ILE H H 9.180 0.006 1 439 47 47 ILE HA H 5.337 0.005 1 440 47 47 ILE HB H 2.149 0.005 1 441 47 47 ILE HG12 H 1.237 0.011 2 442 47 47 ILE HG13 H 1.141 0.017 2 443 47 47 ILE HG2 H 0.757 0.005 1 444 47 47 ILE HD1 H 0.627 0.005 1 445 47 47 ILE C C 174.525 0.05 1 446 47 47 ILE CA C 59.356 0.037 1 447 47 47 ILE CB C 41.736 0.02 1 448 47 47 ILE CG1 C 23.779 0.048 1 449 47 47 ILE CG2 C 17.678 0.031 1 450 47 47 ILE CD1 C 15.516 0.031 1 451 47 47 ILE N N 116.796 0.042 1 452 48 48 GLN H H 8.096 0.014 1 453 48 48 GLN HA H 4.565 0.007 1 454 48 48 GLN HB2 H 1.965 0.003 2 455 48 48 GLN HB3 H 2.203 0.003 2 456 48 48 GLN HG2 H 2.375 0.013 2 457 48 48 GLN HG3 H 2.416 0.011 2 458 48 48 GLN HE21 H 7.516 0.002 1 459 48 48 GLN HE22 H 6.916 0.003 1 460 48 48 GLN C C 175.922 0.004 1 461 48 48 GLN CA C 56.626 0.027 1 462 48 48 GLN CB C 30.658 0.049 1 463 48 48 GLN CG C 34.816 0.061 1 464 48 48 GLN N N 120.016 0.033 1 465 48 48 GLN NE2 N 112.367 0.048 1 466 49 49 CYS H H 8.694 0.004 1 467 49 49 CYS HA H 5.274 0.003 1 468 49 49 CYS HB2 H 3.130 0.005 2 469 49 49 CYS HB3 H 3.006 0.006 2 470 49 49 CYS C C 172.861 0.045 1 471 49 49 CYS CA C 56.748 0.047 1 472 49 49 CYS CB C 47.681 0.035 1 473 49 49 CYS N N 125.477 0.066 1 474 50 50 THR H H 8.656 0.005 1 475 50 50 THR HA H 4.501 0.006 1 476 50 50 THR HB H 4.250 0.003 1 477 50 50 THR HG2 H 1.242 0.006 1 478 50 50 THR C C 174.259 0.027 1 479 50 50 THR CA C 61.223 0.03 1 480 50 50 THR CB C 71.210 0.033 1 481 50 50 THR CG2 C 21.774 0.056 1 482 50 50 THR N N 111.443 0.041 1 483 51 51 GLN H H 8.443 0.007 1 484 51 51 GLN HA H 4.289 0.008 1 485 51 51 GLN HB2 H 2.004 0.004 1 486 51 51 GLN HG2 H 2.385 0.003 1 487 51 51 GLN HE21 H 7.693 0.006 1 488 51 51 GLN HE22 H 6.913 0.006 1 489 51 51 GLN C C 175.722 0.037 1 490 51 51 GLN CA C 56.421 0.039 1 491 51 51 GLN CB C 29.670 0.025 1 492 51 51 GLN CG C 33.993 0.047 1 493 51 51 GLN N N 121.519 0.067 1 494 51 51 GLN NE2 N 112.314 0.055 1 495 52 52 ILE H H 8.245 0.003 1 496 52 52 ILE HA H 4.219 0.006 1 497 52 52 ILE HB H 1.603 0.004 1 498 52 52 ILE HG12 H 0.998 0.005 2 499 52 52 ILE HG13 H 1.323 0.003 2 500 52 52 ILE HG2 H 0.781 0.004 1 501 52 52 ILE HD1 H 0.696 0.007 1 502 52 52 ILE C C 175.690 . 1 503 52 52 ILE CA C 58.827 0.025 1 504 52 52 ILE CB C 38.840 0.054 1 505 52 52 ILE CG1 C 27.056 0.052 1 506 52 52 ILE CG2 C 17.411 0.014 1 507 52 52 ILE CD1 C 13.516 0.043 1 508 52 52 ILE N N 124.653 0.065 1 509 53 53 PRO HA H 4.212 0.004 1 510 53 53 PRO HB2 H 1.709 0.006 2 511 53 53 PRO HB3 H 1.945 0.004 2 512 53 53 PRO HG2 H 1.462 0.009 2 513 53 53 PRO HG3 H 1.637 0.004 2 514 53 53 PRO HD2 H 3.052 0.012 1 515 53 53 PRO C C 176.102 . 1 516 53 53 PRO CA C 62.914 0.036 1 517 53 53 PRO CB C 31.907 0.066 1 518 53 53 PRO CG C 27.238 0.053 1 519 53 53 PRO CD C 50.490 0.05 1 520 54 54 LEU H H 8.167 0.007 1 521 54 54 LEU HA H 4.235 0.004 1 522 54 54 LEU HB2 H 1.541 0.007 1 523 54 54 LEU HG H 1.555 0.016 1 524 54 54 LEU HD1 H 0.830 0.006 2 525 54 54 LEU HD2 H 0.815 0.016 2 526 54 54 LEU C C 177.024 0.036 1 527 54 54 LEU CA C 55.172 0.015 1 528 54 54 LEU CB C 42.336 0.05 1 529 54 54 LEU CG C 26.972 0.043 1 530 54 54 LEU CD1 C 24.790 0.032 2 531 54 54 LEU CD2 C 23.630 0.007 2 532 54 54 LEU N N 121.450 0.032 1 533 55 55 LEU H H 7.630 0.004 1 534 55 55 LEU HA H 4.387 0.004 1 535 55 55 LEU HB2 H 1.543 0.004 1 536 55 55 LEU HG H 1.539 0.003 1 537 55 55 LEU HD1 H 0.865 0.005 2 538 55 55 LEU HD2 H 0.851 0.011 2 539 55 55 LEU C C 176.265 0.013 1 540 55 55 LEU CA C 54.464 0.081 1 541 55 55 LEU CB C 43.018 0.057 1 542 55 55 LEU CG C 26.942 0.044 1 543 55 55 LEU CD1 C 25.247 0.02 2 544 55 55 LEU CD2 C 23.322 0.009 2 545 55 55 LEU N N 121.261 0.031 1 546 56 56 ILE H H 7.917 0.002 1 547 56 56 ILE HA H 4.154 0.003 1 548 56 56 ILE HB H 1.824 0.006 1 549 56 56 ILE HG12 H 1.429 0.005 2 550 56 56 ILE HG13 H 1.153 0.005 2 551 56 56 ILE HG2 H 0.868 0.011 1 552 56 56 ILE HD1 H 0.837 0.003 1 553 56 56 ILE C C 176.625 0.026 1 554 56 56 ILE CA C 61.141 0.027 1 555 56 56 ILE CB C 38.897 0.033 1 556 56 56 ILE CG1 C 27.304 0.032 1 557 56 56 ILE CG2 C 17.508 0.035 1 558 56 56 ILE CD1 C 13.028 0.033 1 559 56 56 ILE N N 119.788 0.057 1 560 57 57 GLY H H 8.560 0.002 1 561 57 57 GLY HA2 H 3.883 0.003 2 562 57 57 GLY HA3 H 3.947 0.006 2 563 57 57 GLY C C 173.974 0.021 1 564 57 57 GLY CA C 45.818 0.047 1 565 57 57 GLY N N 112.922 0.024 1 566 58 58 ILE H H 7.746 0.011 1 567 58 58 ILE HA H 4.299 0.006 1 568 58 58 ILE HB H 1.911 0.005 1 569 58 58 ILE HG12 H 1.364 0.003 2 570 58 58 ILE HG13 H 1.136 0.005 2 571 58 58 ILE HG2 H 0.936 0.007 1 572 58 58 ILE HD1 H 0.770 0.004 1 573 58 58 ILE C C 174.916 0.015 1 574 58 58 ILE CA C 59.771 0.025 1 575 58 58 ILE CB C 38.942 0.024 1 576 58 58 ILE CG1 C 26.867 0.021 1 577 58 58 ILE CG2 C 18.251 0.053 1 578 58 58 ILE CD1 C 12.486 0.015 1 579 58 58 ILE N N 119.681 0.06 1 580 59 59 ALA H H 8.743 0.006 1 581 59 59 ALA HA H 4.627 0.004 1 582 59 59 ALA HB H 1.551 0.004 1 583 59 59 ALA C C 178.832 . 1 584 59 59 ALA CA C 51.557 0.041 1 585 59 59 ALA CB C 19.094 0.03 1 586 59 59 ALA N N 128.280 0.033 1 587 60 60 ILE H H 9.119 0.013 1 588 60 60 ILE HA H 3.799 0.005 1 589 60 60 ILE HB H 1.615 0.004 1 590 60 60 ILE HG12 H 0.661 0.01 1 591 60 60 ILE HG2 H 0.861 0.007 1 592 60 60 ILE HD1 H 0.185 0.013 1 593 60 60 ILE C C 176.169 . 1 594 60 60 ILE CA C 64.031 0.049 1 595 60 60 ILE CB C 38.291 0.065 1 596 60 60 ILE CG1 C 29.316 0.056 1 597 60 60 ILE CG2 C 16.426 0.044 1 598 60 60 ILE CD1 C 13.707 0.052 1 599 61 61 GLU H H 9.725 0.006 1 600 61 61 GLU HA H 3.843 0.004 1 601 61 61 GLU HB2 H 1.873 0.011 2 602 61 61 GLU HB3 H 2.036 0.005 2 603 61 61 GLU HG2 H 2.533 0.005 2 604 61 61 GLU HG3 H 2.065 0.012 2 605 61 61 GLU C C 177.038 . 1 606 61 61 GLU CA C 60.034 0.055 1 607 61 61 GLU CB C 28.627 0.038 1 608 61 61 GLU CG C 37.259 0.036 1 609 61 61 GLU N N 120.702 0.025 1 610 62 62 ASP H H 7.361 0.006 1 611 62 62 ASP HA H 4.705 0.007 1 612 62 62 ASP HB2 H 2.785 0.007 1 613 62 62 ASP C C 176.776 0.018 1 614 62 62 ASP CA C 55.443 0.067 1 615 62 62 ASP CB C 41.974 0.04 1 616 62 62 ASP N N 115.647 0.032 1 617 63 63 GLU H H 7.535 0.007 1 618 63 63 GLU HA H 4.492 0.003 1 619 63 63 GLU HB2 H 1.927 0.003 2 620 63 63 GLU HB3 H 2.186 0.005 2 621 63 63 GLU HG2 H 2.320 0.018 2 622 63 63 GLU HG3 H 2.374 0.005 2 623 63 63 GLU C C 176.341 0.017 1 624 63 63 GLU CA C 56.577 0.051 1 625 63 63 GLU CB C 31.852 0.037 1 626 63 63 GLU CG C 35.731 0.057 1 627 63 63 GLU N N 116.925 0.032 1 628 64 64 CYS H H 8.029 0.009 1 629 64 64 CYS HA H 4.736 0.006 1 630 64 64 CYS HB2 H 2.587 0.005 2 631 64 64 CYS HB3 H 2.842 0.005 2 632 64 64 CYS C C 174.501 0.035 1 633 64 64 CYS CA C 54.940 0.049 1 634 64 64 CYS CB C 38.139 0.043 1 635 64 64 CYS N N 116.417 0.018 1 636 65 65 LYS H H 9.176 0.012 1 637 65 65 LYS HA H 4.484 0.003 1 638 65 65 LYS HB2 H 2.041 0.006 2 639 65 65 LYS HB3 H 1.696 0.009 2 640 65 65 LYS HG2 H 1.485 0.011 2 641 65 65 LYS HG3 H 1.541 0.006 2 642 65 65 LYS HD2 H 1.619 0.006 1 643 65 65 LYS HE2 H 3.025 0.005 1 644 65 65 LYS C C 176.339 0.02 1 645 65 65 LYS CA C 55.855 0.036 1 646 65 65 LYS CB C 31.597 0.049 1 647 65 65 LYS CG C 24.682 0.016 1 648 65 65 LYS CD C 28.229 0.043 1 649 65 65 LYS CE C 42.438 0.018 1 650 65 65 LYS N N 128.480 0.079 1 651 66 66 ASN H H 7.028 0.007 1 652 66 66 ASN HA H 5.002 0.004 1 653 66 66 ASN HB2 H 2.898 0.004 2 654 66 66 ASN HB3 H 2.217 0.004 2 655 66 66 ASN HD21 H 7.468 0.017 1 656 66 66 ASN HD22 H 6.911 0.003 1 657 66 66 ASN C C 172.699 0.012 1 658 66 66 ASN CA C 52.761 0.028 1 659 66 66 ASN CB C 39.170 0.02 1 660 66 66 ASN N N 119.490 0.028 1 661 66 66 ASN ND2 N 111.883 0.038 1 662 67 67 THR H H 8.541 0.003 1 663 67 67 THR HA H 4.831 0.007 1 664 67 67 THR HB H 4.118 0.005 1 665 67 67 THR HG2 H 1.141 0.005 1 666 67 67 THR C C 172.328 . 1 667 67 67 THR CA C 60.465 0.03 1 668 67 67 THR CB C 70.777 0.029 1 669 67 67 THR CG2 C 21.233 0.062 1 670 67 67 THR N N 120.118 0.047 1 671 68 68 PRO HA H 4.587 0.006 1 672 68 68 PRO HB2 H 1.905 0.011 2 673 68 68 PRO HB3 H 1.837 0.007 2 674 68 68 PRO HG2 H 1.615 0.007 2 675 68 68 PRO HG3 H 2.189 0.006 2 676 68 68 PRO HD2 H 3.854 0.006 2 677 68 68 PRO HD3 H 3.935 0.006 2 678 68 68 PRO C C 175.926 0.026 1 679 68 68 PRO CA C 62.826 0.053 1 680 68 68 PRO CB C 31.679 0.026 1 681 68 68 PRO CG C 28.207 0.056 1 682 68 68 PRO CD C 51.403 0.054 1 683 69 69 THR H H 9.182 0.007 1 684 69 69 THR HA H 4.942 0.007 1 685 69 69 THR HB H 3.563 0.003 1 686 69 69 THR HG2 H 0.746 0.004 1 687 69 69 THR C C 171.339 0.022 1 688 69 69 THR CA C 60.152 0.022 1 689 69 69 THR CB C 72.139 0.018 1 690 69 69 THR CG2 C 21.693 0.038 1 691 69 69 THR N N 118.321 0.063 1 692 70 70 CYS H H 8.727 0.007 1 693 70 70 CYS HA H 5.216 0.004 1 694 70 70 CYS HB2 H 3.002 0.004 2 695 70 70 CYS HB3 H 2.668 0.005 2 696 70 70 CYS C C 175.232 0.031 1 697 70 70 CYS CA C 53.301 0.023 1 698 70 70 CYS CB C 38.367 0.043 1 699 70 70 CYS N N 119.384 0.022 1 700 71 71 CYS H H 9.578 0.003 1 701 71 71 CYS HA H 5.125 0.004 1 702 71 71 CYS HB2 H 3.391 0.003 2 703 71 71 CYS HB3 H 2.518 0.006 2 704 71 71 CYS C C 174.010 0.023 1 705 71 71 CYS CA C 55.696 0.029 1 706 71 71 CYS CB C 45.356 0.03 1 707 71 71 CYS N N 127.482 0.083 1 708 72 72 GLU H H 8.205 0.009 1 709 72 72 GLU HA H 4.121 0.008 1 710 72 72 GLU HB2 H 2.089 0.002 1 711 72 72 GLU HG2 H 2.672 0.004 2 712 72 72 GLU HG3 H 2.311 0.004 2 713 72 72 GLU C C 176.975 0.041 1 714 72 72 GLU CA C 59.388 0.038 1 715 72 72 GLU CB C 30.707 0.037 1 716 72 72 GLU CG C 36.719 0.04 1 717 72 72 GLU N N 124.459 0.023 1 718 73 73 ASP H H 8.026 0.006 1 719 73 73 ASP HA H 4.720 0.007 1 720 73 73 ASP HB2 H 2.385 0.004 2 721 73 73 ASP HB3 H 2.578 0.007 2 722 73 73 ASP C C 173.613 0.029 1 723 73 73 ASP CA C 52.926 0.05 1 724 73 73 ASP CB C 44.396 0.03 1 725 73 73 ASP N N 113.007 0.037 1 726 74 74 VAL H H 8.712 0.005 1 727 74 74 VAL HA H 4.981 0.006 1 728 74 74 VAL HB H 1.891 0.003 1 729 74 74 VAL HG1 H 0.839 0.003 2 730 74 74 VAL HG2 H 0.774 0.005 2 731 74 74 VAL C C 175.081 0.003 1 732 74 74 VAL CA C 60.664 0.042 1 733 74 74 VAL CB C 35.649 0.033 1 734 74 74 VAL CG1 C 21.504 0.012 2 735 74 74 VAL CG2 C 20.415 0.022 2 736 74 74 VAL N N 117.065 0.051 1 737 75 75 GLU H H 9.370 0.005 1 738 75 75 GLU HA H 4.656 0.016 1 739 75 75 GLU HB2 H 2.074 0.007 1 740 75 75 GLU HG2 H 2.076 0.006 2 741 75 75 GLU HG3 H 2.168 0.003 2 742 75 75 GLU C C 176.181 0.009 1 743 75 75 GLU CA C 54.622 0.085 1 744 75 75 GLU CB C 32.916 0.06 1 745 75 75 GLU CG C 36.052 0.057 1 746 75 75 GLU N N 124.295 0.02 1 747 76 76 ASP H H 8.889 0.003 1 748 76 76 ASP HA H 4.250 0.003 1 749 76 76 ASP HB2 H 2.523 0.008 2 750 76 76 ASP HB3 H 2.873 0.005 2 751 76 76 ASP C C 176.505 0.024 1 752 76 76 ASP CA C 55.669 0.061 1 753 76 76 ASP CB C 39.607 0.044 1 754 76 76 ASP N N 120.556 0.044 1 755 77 77 ASP H H 8.596 0.002 1 756 77 77 ASP HA H 4.254 0.01 1 757 77 77 ASP HB2 H 2.655 0.004 2 758 77 77 ASP HB3 H 2.923 0.006 2 759 77 77 ASP CA C 55.256 0.08 1 760 77 77 ASP CB C 39.793 0.034 1 761 77 77 ASP N N 115.370 0.046 1 762 78 78 GLY H H 7.552 0.002 1 763 78 78 GLY HA2 H 4.317 0.008 2 764 78 78 GLY HA3 H 3.388 0.003 2 765 78 78 GLY C C 173.412 . 1 766 78 78 GLY CA C 44.836 0.03 1 767 79 79 LEU H H 7.368 0.014 1 768 79 79 LEU HA H 4.347 0.005 1 769 79 79 LEU HB2 H 1.677 0.008 2 770 79 79 LEU HB3 H 1.881 0.004 2 771 79 79 LEU HG H 1.701 0.012 1 772 79 79 LEU HD1 H 0.952 0.004 2 773 79 79 LEU HD2 H 0.869 0.007 2 774 79 79 LEU C C 177.310 . 1 775 79 79 LEU CA C 55.963 0.065 1 776 79 79 LEU CB C 42.034 0.042 1 777 79 79 LEU CG C 27.101 0.07 1 778 79 79 LEU CD1 C 25.361 0.057 2 779 79 79 LEU CD2 C 23.032 0.033 2 780 79 79 LEU N N 116.925 0.025 1 781 80 80 VAL H H 7.674 0.006 1 782 80 80 VAL HA H 4.721 0.004 1 783 80 80 VAL HB H 1.660 0.01 1 784 80 80 VAL HG1 H 0.877 0.006 2 785 80 80 VAL HG2 H 0.763 0.004 2 786 80 80 VAL C C 174.398 0.051 1 787 80 80 VAL CA C 61.202 0.041 1 788 80 80 VAL CB C 34.852 0.035 1 789 80 80 VAL CG1 C 21.854 0.021 2 790 80 80 VAL CG2 C 21.756 0.011 2 791 80 80 VAL N N 119.984 0.112 1 792 81 81 GLY H H 9.253 0.004 1 793 81 81 GLY HA2 H 3.646 0.014 2 794 81 81 GLY HA3 H 4.495 0.005 2 795 81 81 GLY C C 171.984 0.045 1 796 81 81 GLY CA C 45.241 0.023 1 797 81 81 GLY N N 117.067 0.055 1 798 82 82 ILE H H 8.531 0.01 1 799 82 82 ILE HA H 4.447 0.004 1 800 82 82 ILE HB H 1.640 0.004 1 801 82 82 ILE HG12 H 1.273 0.006 2 802 82 82 ILE HG13 H 1.040 0.006 2 803 82 82 ILE HG2 H 0.736 0.004 1 804 82 82 ILE HD1 H 0.599 0.007 1 805 82 82 ILE C C 174.772 0.029 1 806 82 82 ILE CA C 59.174 0.024 1 807 82 82 ILE CB C 38.394 0.033 1 808 82 82 ILE CG1 C 26.979 0.032 1 809 82 82 ILE CG2 C 17.776 0.022 1 810 82 82 ILE CD1 C 11.920 0.069 1 811 82 82 ILE N N 124.272 0.045 1 812 83 83 ASN H H 8.941 0.003 1 813 83 83 ASN HA H 4.452 0.003 1 814 83 83 ASN HB2 H 2.979 0.012 2 815 83 83 ASN HB3 H 2.924 0.011 2 816 83 83 ASN HD21 H 7.775 0.003 1 817 83 83 ASN HD22 H 6.958 0.005 1 818 83 83 ASN C C 174.347 0.034 1 819 83 83 ASN CA C 53.974 0.05 1 820 83 83 ASN CB C 36.112 0.023 1 821 83 83 ASN N N 124.872 0.031 1 822 83 83 ASN ND2 N 112.013 0.05 1 823 84 84 CYS H H 9.303 0.01 1 824 84 84 CYS HA H 5.250 0.005 1 825 84 84 CYS HB2 H 2.660 0.007 2 826 84 84 CYS HB3 H 2.838 0.004 2 827 84 84 CYS C C 174.987 0.019 1 828 84 84 CYS CA C 56.283 0.034 1 829 84 84 CYS CB C 45.786 0.024 1 830 84 84 CYS N N 122.171 0.055 1 831 85 85 THR H H 8.758 0.005 1 832 85 85 THR HA H 4.811 0.006 1 833 85 85 THR HB H 4.046 0.004 1 834 85 85 THR HG2 H 1.268 0.005 1 835 85 85 THR C C 172.100 . 1 836 85 85 THR CA C 59.143 0.052 1 837 85 85 THR CB C 71.305 0.021 1 838 85 85 THR CG2 C 21.033 0.05 1 839 85 85 THR N N 119.671 0.051 1 840 86 86 PRO HA H 4.499 0.011 1 841 86 86 PRO HB2 H 1.831 0.004 2 842 86 86 PRO HB3 H 2.205 0.006 2 843 86 86 PRO HG2 H 1.739 0.005 2 844 86 86 PRO HG3 H 2.177 0.007 2 845 86 86 PRO HD2 H 3.729 0.006 2 846 86 86 PRO HD3 H 3.849 0.006 2 847 86 86 PRO C C 176.285 0.015 1 848 86 86 PRO CA C 63.321 0.046 1 849 86 86 PRO CB C 32.296 0.053 1 850 86 86 PRO CG C 28.094 0.053 1 851 86 86 PRO CD C 51.586 0.049 1 852 87 87 ILE H H 7.785 0.015 1 853 87 87 ILE HA H 4.418 0.003 1 854 87 87 ILE HB H 1.707 0.005 1 855 87 87 ILE HG12 H 0.825 0.006 2 856 87 87 ILE HG13 H 1.340 0.005 2 857 87 87 ILE HG2 H 0.818 0.006 1 858 87 87 ILE HD1 H 0.614 0.005 1 859 87 87 ILE C C 173.926 . 1 860 87 87 ILE CA C 59.327 0.054 1 861 87 87 ILE CB C 38.199 0.035 1 862 87 87 ILE CG1 C 26.968 0.052 1 863 87 87 ILE CG2 C 17.622 0.047 1 864 87 87 ILE CD1 C 13.904 0.045 1 865 87 87 ILE N N 122.214 0.035 1 866 88 88 PRO HA H 4.410 0.003 1 867 88 88 PRO HB2 H 2.248 0.004 2 868 88 88 PRO HB3 H 1.939 0.008 2 869 88 88 PRO HG2 H 2.080 0.005 2 870 88 88 PRO HG3 H 1.972 0.009 2 871 88 88 PRO HD2 H 3.634 0.004 2 872 88 88 PRO HD3 H 3.844 0.005 2 873 88 88 PRO C C 176.241 . 1 874 88 88 PRO CA C 63.093 0.043 1 875 88 88 PRO CB C 31.922 0.032 1 876 88 88 PRO CG C 27.602 0.021 1 877 88 88 PRO CD C 50.871 0.041 1 878 89 89 LEU H H 8.284 0.008 1 879 89 89 LEU HA H 4.395 0.005 1 880 89 89 LEU HB2 H 1.639 0.005 2 881 89 89 LEU HB3 H 1.603 0.01 2 882 89 89 LEU HG H 1.695 0.002 1 883 89 89 LEU HD1 H 0.927 0.006 2 884 89 89 LEU HD2 H 0.837 0.004 2 885 89 89 LEU C C 176.299 . 1 886 89 89 LEU CA C 54.878 0.068 1 887 89 89 LEU CB C 42.370 0.022 1 888 89 89 LEU CG C 26.975 0.081 1 889 89 89 LEU CD1 C 25.344 0.025 2 890 89 89 LEU CD2 C 23.338 0.036 2 891 89 89 LEU N N 122.721 0.035 1 892 90 90 ILE H H 7.481 0.004 1 893 90 90 ILE HA H 4.064 0.005 1 894 90 90 ILE HB H 1.796 0.003 1 895 90 90 ILE HG12 H 1.383 0.005 2 896 90 90 ILE HG13 H 1.104 0.007 2 897 90 90 ILE HG2 H 0.854 0.004 1 898 90 90 ILE HD1 H 0.847 0.004 1 899 90 90 ILE C C 172.575 . 1 900 90 90 ILE CA C 62.516 0.023 1 901 90 90 ILE CB C 40.126 0.043 1 902 90 90 ILE CG1 C 27.286 0.036 1 903 90 90 ILE CG2 C 18.023 0.066 1 904 90 90 ILE CD1 C 13.712 0.023 1 905 90 90 ILE N N 124.221 0.017 1 stop_ save_