data_30707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; De novo designed Rossmann fold protein ROS2_835 ; _BMRB_accession_number 30707 _BMRB_flat_file_name bmr30707.str _Entry_type original _Submission_date 2020-01-07 _Accession_date 2020-01-07 _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 Pan X. . . 2 Zhang Y. . . 3 Kelly M. . . 4 Kortemme T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 520 "13C chemical shifts" 335 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-14 original BMRB . stop_ _Original_release_date 2020-05-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; De novo designed Rossmann fold protein ROS2_835 ; _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 Pan X. . . 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 'De novo designed protein ROS2_835' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 13925.990 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MRLVVLIVSNDKKLIEEARK MAEKANLELITVPGSPEEAI RLAQEIAEKAPGPVKVLVLI TGSADPDEKTKAKKAAEEAR KWNVRVRTVTSPDEAKRWIK EFSEE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ARG 23 LEU 24 VAL 25 VAL 26 LEU 27 ILE 28 VAL 29 SER 30 ASN 31 ASP 32 LYS 33 LYS 34 LEU 35 ILE 36 GLU 37 GLU 38 ALA 39 ARG 40 LYS 41 MET 42 ALA 43 GLU 44 LYS 45 ALA 46 ASN 47 LEU 48 GLU 49 LEU 50 ILE 51 THR 52 VAL 53 PRO 54 GLY 55 SER 56 PRO 57 GLU 58 GLU 59 ALA 60 ILE 61 ARG 62 LEU 63 ALA 64 GLN 65 GLU 66 ILE 67 ALA 68 GLU 69 LYS 70 ALA 71 PRO 72 GLY 73 PRO 74 VAL 75 LYS 76 VAL 77 LEU 78 VAL 79 LEU 80 ILE 81 THR 82 GLY 83 SER 84 ALA 85 ASP 86 PRO 87 ASP 88 GLU 89 LYS 90 THR 91 LYS 92 ALA 93 LYS 94 LYS 95 ALA 96 ALA 97 GLU 98 GLU 99 ALA 100 ARG 101 LYS 102 TRP 103 ASN 104 VAL 105 ARG 106 VAL 107 ARG 108 THR 109 VAL 110 THR 111 SER 112 PRO 113 ASP 114 GLU 115 ALA 116 LYS 117 ARG 118 TRP 119 ILE 120 LYS 121 GLU 122 PHE 123 SER 124 GLU 125 GLU 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 $entity_1 . 32630 . . . . 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 ; 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.74 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate monobasic' 21.1 mM 'natural abundance' 'sodium phosphate dibasic' 28.9 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 4.0.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 9.8 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_6 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _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' 0 . M pH 7.0 . pH pressure 1 . atm temperature 300 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '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 unit_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 21 21 MET H H 8.049 0.011 1 2 21 21 MET HA H 4.374 0.015 1 3 21 21 MET HB2 H 1.881 0.005 2 4 21 21 MET HB3 H 1.817 0.007 2 5 21 21 MET HG2 H 2.128 0.006 2 6 21 21 MET HG3 H 2.382 0.002 2 7 21 21 MET CA C 55.200 0.011 1 8 21 21 MET CB C 33.366 0.016 1 9 21 21 MET CG C 31.424 0.058 1 10 21 21 MET N N 121.483 0.014 1 11 22 22 ARG H H 7.966 0.004 1 12 22 22 ARG HA H 4.445 0.009 1 13 22 22 ARG HB2 H 1.905 0.003 2 14 22 22 ARG HB3 H 1.798 0.006 2 15 22 22 ARG HG2 H 1.416 0.003 2 16 22 22 ARG HG3 H 1.791 0.006 2 17 22 22 ARG HD2 H 3.223 0.003 2 18 22 22 ARG HD3 H 3.000 0.002 2 19 22 22 ARG CA C 56.158 0.031 1 20 22 22 ARG CB C 31.824 0.045 1 21 22 22 ARG CG C 27.339 0.063 1 22 22 22 ARG CD C 44.239 0.044 1 23 22 22 ARG N N 127.126 0.023 1 24 23 23 LEU H H 8.343 0.004 1 25 23 23 LEU HA H 5.192 0.015 1 26 23 23 LEU HB2 H 1.287 0.004 2 27 23 23 LEU HB3 H 1.838 0.008 2 28 23 23 LEU HG H 1.442 0.004 1 29 23 23 LEU HD1 H 0.657 0.012 2 30 23 23 LEU HD2 H 0.434 0.003 2 31 23 23 LEU CA C 54.419 0.054 1 32 23 23 LEU CB C 44.165 0.051 1 33 23 23 LEU CG C 27.739 0.035 1 34 23 23 LEU CD1 C 25.438 0.055 2 35 23 23 LEU CD2 C 24.775 0.019 2 36 23 23 LEU N N 126.481 0.019 1 37 24 24 VAL H H 8.605 0.003 1 38 24 24 VAL HA H 5.462 0.0 1 39 24 24 VAL HB H 1.957 0.008 1 40 24 24 VAL HG1 H 0.867 0.006 2 41 24 24 VAL HG2 H 0.819 0.003 2 42 24 24 VAL CA C 60.393 0.013 1 43 24 24 VAL CB C 35.407 0.092 1 44 24 24 VAL CG1 C 20.839 0.069 2 45 24 24 VAL CG2 C 22.646 0.045 2 46 24 24 VAL N N 123.334 0.013 1 47 25 25 VAL H H 9.118 0.003 1 48 25 25 VAL HA H 5.087 0.008 1 49 25 25 VAL HB H 1.978 0.007 1 50 25 25 VAL HG1 H 0.970 0.006 2 51 25 25 VAL HG2 H 0.834 0.012 2 52 25 25 VAL CA C 59.981 0.015 1 53 25 25 VAL CB C 34.013 0.048 1 54 25 25 VAL CG1 C 23.006 0.034 2 55 25 25 VAL CG2 C 21.244 0.176 2 56 25 25 VAL N N 126.283 0.034 1 57 26 26 LEU H H 9.378 0.002 1 58 26 26 LEU HA H 5.579 0.01 1 59 26 26 LEU HB2 H 1.505 0.009 2 60 26 26 LEU HB3 H 1.362 0.002 2 61 26 26 LEU HG H 1.488 0.016 1 62 26 26 LEU HD1 H 0.748 0.002 2 63 26 26 LEU HD2 H 0.741 0.006 2 64 26 26 LEU CA C 53.459 0.034 1 65 26 26 LEU CB C 44.697 0.053 1 66 26 26 LEU CG C 26.384 0.039 1 67 26 26 LEU CD1 C 26.527 0.029 2 68 26 26 LEU CD2 C 26.692 0.064 2 69 26 26 LEU N N 128.165 0.044 1 70 27 27 ILE H H 8.686 0.004 1 71 27 27 ILE HA H 5.033 0.005 1 72 27 27 ILE HB H 1.527 0.005 1 73 27 27 ILE HG12 H 0.942 0.005 2 74 27 27 ILE HG13 H 1.441 0.019 2 75 27 27 ILE HG2 H 0.637 0.012 1 76 27 27 ILE HD1 H 0.654 0.008 1 77 27 27 ILE CA C 58.566 0.063 1 78 27 27 ILE CB C 41.309 0.062 1 79 27 27 ILE CG1 C 28.571 0.082 1 80 27 27 ILE CG2 C 17.578 0.023 1 81 27 27 ILE CD1 C 13.896 0.047 1 82 27 27 ILE N N 119.869 0.057 1 83 28 28 VAL H H 8.530 0.004 1 84 28 28 VAL HA H 4.619 0.001 1 85 28 28 VAL HB H 2.214 0.004 1 86 28 28 VAL HG1 H 0.842 0.008 2 87 28 28 VAL HG2 H 0.685 0.003 2 88 28 28 VAL CA C 60.166 0.029 1 89 28 28 VAL CB C 31.158 0.037 1 90 28 28 VAL CG1 C 21.591 0.074 2 91 28 28 VAL CG2 C 21.953 0.032 2 92 28 28 VAL N N 129.276 0.039 1 93 29 29 SER H H 7.832 0.005 1 94 29 29 SER HA H 4.402 0.003 1 95 29 29 SER HB2 H 3.879 0.005 2 96 29 29 SER HB3 H 3.025 0.009 2 97 29 29 SER CA C 58.130 0.002 1 98 29 29 SER CB C 64.967 0.037 1 99 29 29 SER N N 117.227 0.009 1 100 30 30 ASN H H 8.458 0.001 1 101 30 30 ASN HA H 4.881 0.018 1 102 30 30 ASN HB2 H 2.899 0.004 2 103 30 30 ASN HB3 H 2.803 0.004 2 104 30 30 ASN CA C 52.309 0.123 1 105 30 30 ASN CB C 39.486 0.058 1 106 30 30 ASN N N 122.230 0.058 1 107 31 31 ASP H H 8.692 0.006 1 108 31 31 ASP HA H 4.603 0.004 1 109 31 31 ASP HB2 H 2.469 0.007 2 110 31 31 ASP HB3 H 2.987 0.004 2 111 31 31 ASP CA C 53.596 0.038 1 112 31 31 ASP CB C 41.437 0.025 1 113 31 31 ASP N N 122.674 0.012 1 114 32 32 LYS H H 8.629 0.006 1 115 32 32 LYS HA H 3.864 0.003 1 116 32 32 LYS HB2 H 1.875 0.003 1 117 32 32 LYS HE2 H 2.964 0.023 2 118 32 32 LYS HE3 H 2.473 0.001 2 119 32 32 LYS CA C 59.861 0.029 1 120 32 32 LYS CB C 32.327 0.106 1 121 32 32 LYS CG C 24.668 . 1 122 32 32 LYS CE C 41.776 0.024 1 123 32 32 LYS N N 126.069 0.047 1 124 33 33 LYS H H 8.096 0.005 1 125 33 33 LYS HA H 4.148 0.003 1 126 33 33 LYS HB2 H 1.935 0.006 1 127 33 33 LYS CA C 59.012 0.042 1 128 33 33 LYS CB C 31.762 0.049 1 129 33 33 LYS N N 119.517 0.017 1 130 34 34 LEU H H 7.567 0.002 1 131 34 34 LEU HA H 3.824 0.008 1 132 34 34 LEU HB2 H 1.854 0.008 2 133 34 34 LEU HB3 H 1.595 0.005 2 134 34 34 LEU HG H 1.420 0.006 1 135 34 34 LEU HD1 H 0.771 0.004 2 136 34 34 LEU HD2 H 0.761 0.008 2 137 34 34 LEU CA C 58.957 0.131 1 138 34 34 LEU CB C 41.430 0.04 1 139 34 34 LEU CG C 28.335 0.029 1 140 34 34 LEU CD1 C 25.127 0.042 2 141 34 34 LEU CD2 C 24.987 0.058 2 142 34 34 LEU N N 122.058 0.005 1 143 35 35 ILE H H 8.116 0.005 1 144 35 35 ILE HA H 3.308 0.004 1 145 35 35 ILE HB H 1.736 0.006 1 146 35 35 ILE HG12 H 0.820 0.005 2 147 35 35 ILE HG13 H 1.667 0.005 2 148 35 35 ILE HG2 H 0.824 0.006 1 149 35 35 ILE HD1 H 0.728 0.009 1 150 35 35 ILE CA C 66.119 0.022 1 151 35 35 ILE CB C 38.023 0.127 1 152 35 35 ILE CG1 C 29.621 0.034 1 153 35 35 ILE CG2 C 16.894 0.001 1 154 35 35 ILE CD1 C 13.338 0.04 1 155 35 35 ILE N N 118.000 0.016 1 156 36 36 GLU H H 8.061 0.003 1 157 36 36 GLU HA H 4.067 0.007 1 158 36 36 GLU HB2 H 2.092 0.006 2 159 36 36 GLU HB3 H 2.183 0.007 2 160 36 36 GLU HG2 H 2.326 0.011 1 161 36 36 GLU CA C 59.539 0.058 1 162 36 36 GLU CB C 29.423 0.1 1 163 36 36 GLU CG C 35.993 0.147 1 164 36 36 GLU N N 118.658 0.034 1 165 37 37 GLU H H 7.997 0.008 1 166 37 37 GLU HA H 4.153 0.017 1 167 37 37 GLU HB2 H 2.160 0.033 1 168 37 37 GLU HG2 H 2.482 0.023 2 169 37 37 GLU HG3 H 2.424 0.018 2 170 37 37 GLU CA C 58.702 0.038 1 171 37 37 GLU CB C 28.763 0.001 1 172 37 37 GLU CG C 36.426 0.085 1 173 37 37 GLU N N 118.328 0.014 1 174 38 38 ALA H H 8.596 0.006 1 175 38 38 ALA HA H 3.830 0.013 1 176 38 38 ALA HB H 1.270 0.005 1 177 38 38 ALA CA C 55.357 0.051 1 178 38 38 ALA CB C 18.191 0.039 1 179 38 38 ALA N N 122.470 0.005 1 180 39 39 ARG H H 8.939 0.004 1 181 39 39 ARG HA H 3.834 0.006 1 182 39 39 ARG HB2 H 1.954 0.006 2 183 39 39 ARG HB3 H 1.865 0.012 2 184 39 39 ARG HG2 H 1.593 0.02 2 185 39 39 ARG HG3 H 1.763 0.004 2 186 39 39 ARG HD2 H 3.196 0.005 2 187 39 39 ARG HD3 H 3.128 0.009 2 188 39 39 ARG CA C 60.254 0.069 1 189 39 39 ARG CB C 29.665 0.072 1 190 39 39 ARG CG C 27.232 0.063 1 191 39 39 ARG CD C 43.364 0.023 1 192 39 39 ARG N N 119.051 0.027 1 193 40 40 LYS H H 7.856 0.003 1 194 40 40 LYS HA H 4.087 0.005 1 195 40 40 LYS HB2 H 1.979 0.01 2 196 40 40 LYS HB3 H 1.899 0.008 2 197 40 40 LYS HG2 H 1.708 0.002 2 198 40 40 LYS HG3 H 1.482 0.008 2 199 40 40 LYS HE2 H 2.976 0.001 1 200 40 40 LYS CA C 59.671 0.016 1 201 40 40 LYS CB C 32.390 0.048 1 202 40 40 LYS CG C 25.355 0.116 1 203 40 40 LYS CE C 41.828 0.025 1 204 40 40 LYS N N 118.810 0.019 1 205 41 41 MET H H 7.653 0.01 1 206 41 41 MET HA H 4.390 0.016 1 207 41 41 MET HB2 H 2.102 0.012 1 208 41 41 MET HG2 H 2.513 0.003 2 209 41 41 MET HG3 H 2.885 0.003 2 210 41 41 MET CA C 57.553 0.027 1 211 41 41 MET CB C 32.525 0.113 1 212 41 41 MET CG C 32.382 0.035 1 213 41 41 MET N N 117.959 0.02 1 214 42 42 ALA H H 8.841 0.003 1 215 42 42 ALA HA H 3.910 0.015 1 216 42 42 ALA HB H 1.509 0.013 1 217 42 42 ALA CA C 55.531 0.097 1 218 42 42 ALA CB C 18.578 0.051 1 219 42 42 ALA N N 122.372 0.039 1 220 43 43 GLU H H 8.362 0.005 1 221 43 43 GLU HA H 4.193 0.004 1 222 43 43 GLU HB2 H 2.126 0.011 2 223 43 43 GLU HB3 H 2.190 0.004 2 224 43 43 GLU HG2 H 2.512 0.001 2 225 43 43 GLU HG3 H 2.305 0.0 2 226 43 43 GLU CA C 59.242 0.037 1 227 43 43 GLU CB C 29.508 0.102 1 228 43 43 GLU CG C 35.620 0.021 1 229 43 43 GLU N N 117.229 0.009 1 230 44 44 LYS H H 7.571 0.006 1 231 44 44 LYS HA H 4.146 0.017 1 232 44 44 LYS HB2 H 1.988 0.005 1 233 44 44 LYS CA C 58.921 0.058 1 234 44 44 LYS CB C 32.636 0.049 1 235 44 44 LYS CG C 25.370 . 1 236 44 44 LYS CD C 29.655 . 1 237 44 44 LYS CE C 42.331 . 1 238 44 44 LYS N N 119.456 0.019 1 239 45 45 ALA H H 7.726 0.002 1 240 45 45 ALA HA H 4.516 0.004 1 241 45 45 ALA HB H 1.409 0.004 1 242 45 45 ALA CA C 51.474 0.011 1 243 45 45 ALA CB C 18.998 0.032 1 244 45 45 ALA N N 118.860 0.033 1 245 46 46 ASN H H 7.866 0.003 1 246 46 46 ASN HA H 4.443 0.016 1 247 46 46 ASN HB2 H 3.186 0.002 2 248 46 46 ASN HB3 H 2.787 0.006 2 249 46 46 ASN HD21 H 7.563 0.004 1 250 46 46 ASN HD22 H 6.820 0.003 1 251 46 46 ASN CA C 54.464 0.052 1 252 46 46 ASN CB C 37.231 0.067 1 253 46 46 ASN N N 115.861 0.01 1 254 46 46 ASN ND2 N 112.319 0.034 1 255 47 47 LEU H H 8.395 0.007 1 256 47 47 LEU HA H 4.831 0.004 1 257 47 47 LEU HB2 H 1.586 0.005 2 258 47 47 LEU HB3 H 1.529 0.004 2 259 47 47 LEU HG H 1.734 0.011 1 260 47 47 LEU HD1 H 0.852 0.012 1 261 47 47 LEU CA C 53.355 0.064 1 262 47 47 LEU CB C 44.015 0.042 1 263 47 47 LEU CG C 26.608 0.127 1 264 47 47 LEU CD1 C 25.793 0.077 1 265 47 47 LEU N N 116.791 0.006 1 266 48 48 GLU H H 8.053 0.003 1 267 48 48 GLU HA H 4.385 0.015 1 268 48 48 GLU HB2 H 2.125 0.007 2 269 48 48 GLU HB3 H 2.038 0.004 2 270 48 48 GLU HG2 H 2.318 0.004 1 271 48 48 GLU CA C 56.199 0.04 1 272 48 48 GLU CB C 31.625 0.071 1 273 48 48 GLU CG C 36.100 0.161 1 274 48 48 GLU N N 122.603 0.033 1 275 49 49 LEU H H 8.423 0.005 1 276 49 49 LEU HA H 5.495 0.011 1 277 49 49 LEU HB2 H 1.070 0.008 2 278 49 49 LEU HB3 H 1.782 0.002 2 279 49 49 LEU HG H 1.371 0.005 1 280 49 49 LEU HD1 H 0.713 0.005 2 281 49 49 LEU HD2 H 0.706 0.005 2 282 49 49 LEU CA C 53.534 0.041 1 283 49 49 LEU CB C 44.760 0.067 1 284 49 49 LEU CG C 27.388 0.024 1 285 49 49 LEU CD1 C 25.051 0.023 2 286 49 49 LEU CD2 C 25.519 0.077 2 287 49 49 LEU N N 126.581 0.039 1 288 50 50 ILE H H 9.389 0.004 1 289 50 50 ILE HA H 4.397 0.006 1 290 50 50 ILE HB H 1.663 0.007 1 291 50 50 ILE HG12 H 1.016 0.008 2 292 50 50 ILE HG13 H 1.397 0.005 2 293 50 50 ILE HG2 H 0.812 0.004 1 294 50 50 ILE HD1 H 0.727 0.027 1 295 50 50 ILE CA C 60.524 0.053 1 296 50 50 ILE CB C 41.501 0.024 1 297 50 50 ILE CG1 C 27.547 0.043 1 298 50 50 ILE CG2 C 17.270 0.099 1 299 50 50 ILE CD1 C 13.913 0.013 1 300 50 50 ILE N N 129.946 0.006 1 301 51 51 THR H H 8.585 0.004 1 302 51 51 THR HA H 4.863 0.007 1 303 51 51 THR HB H 4.110 0.006 1 304 51 51 THR HG2 H 1.099 0.013 1 305 51 51 THR CA C 60.558 0.058 1 306 51 51 THR CB C 69.185 0.059 1 307 51 51 THR CG2 C 22.054 0.046 1 308 51 51 THR N N 120.411 0.024 1 309 52 52 VAL H H 8.603 0.005 1 310 52 52 VAL HA H 4.551 0.003 1 311 52 52 VAL HB H 1.978 0.003 1 312 52 52 VAL HG1 H 0.805 0.005 2 313 52 52 VAL HG2 H 0.822 0.006 2 314 52 52 VAL CA C 58.920 0.045 1 315 52 52 VAL CB C 33.852 0.092 1 316 52 52 VAL CG1 C 20.830 0.058 2 317 52 52 VAL CG2 C 21.433 0.063 2 318 52 52 VAL N N 125.172 0.091 1 319 53 53 PRO HA H 4.635 0.001 1 320 53 53 PRO HB2 H 2.089 0.006 2 321 53 53 PRO HB3 H 2.106 0.001 2 322 53 53 PRO HG2 H 1.995 0.007 1 323 53 53 PRO HD2 H 3.770 0.009 2 324 53 53 PRO HD3 H 3.724 0.007 2 325 53 53 PRO CA C 62.647 0.043 1 326 53 53 PRO CB C 31.307 0.068 1 327 53 53 PRO CG C 26.790 0.028 1 328 53 53 PRO CD C 50.782 0.034 1 329 54 54 GLY H H 7.587 0.002 1 330 54 54 GLY HA2 H 3.945 0.017 2 331 54 54 GLY HA3 H 4.053 0.002 2 332 54 54 GLY CA C 44.903 0.03 1 333 54 54 GLY N N 108.300 0.025 1 334 55 55 SER H H 8.330 0.005 1 335 55 55 SER HA H 4.752 0.013 1 336 55 55 SER HB2 H 3.946 0.003 2 337 55 55 SER HB3 H 4.261 0.002 2 338 55 55 SER CA C 56.209 0.025 1 339 55 55 SER CB C 63.757 0.047 1 340 55 55 SER N N 116.024 0.039 1 341 56 56 PRO HA H 4.089 0.003 1 342 56 56 PRO HB2 H 2.198 0.004 2 343 56 56 PRO HB3 H 1.948 0.008 2 344 56 56 PRO HG2 H 2.203 0.001 2 345 56 56 PRO HG3 H 1.981 0.005 2 346 56 56 PRO HD2 H 3.972 0.006 1 347 56 56 PRO CA C 66.219 0.02 1 348 56 56 PRO CB C 32.172 0.036 1 349 56 56 PRO CG C 28.328 0.007 1 350 56 56 PRO CD C 50.531 0.038 1 351 57 57 GLU H H 8.802 0.003 1 352 57 57 GLU CA C 60.551 . 1 353 57 57 GLU CB C 29.272 . 1 354 57 57 GLU N N 116.102 0.013 1 355 58 58 GLU H H 7.696 0.003 1 356 58 58 GLU CA C 59.463 . 1 357 58 58 GLU CB C 29.207 . 1 358 58 58 GLU N N 119.590 0.018 1 359 59 59 ALA H H 7.865 0.006 1 360 59 59 ALA HA H 3.924 0.012 1 361 59 59 ALA HB H 1.318 0.013 1 362 59 59 ALA CA C 55.040 0.036 1 363 59 59 ALA CB C 19.939 0.025 1 364 59 59 ALA N N 121.810 0.013 1 365 60 60 ILE H H 8.189 0.004 1 366 60 60 ILE HA H 3.416 0.006 1 367 60 60 ILE HB H 1.737 0.003 1 368 60 60 ILE HG12 H 0.799 0.0 2 369 60 60 ILE HG13 H 1.850 0.003 2 370 60 60 ILE HG2 H 0.728 0.004 1 371 60 60 ILE HD1 H 0.796 0.005 1 372 60 60 ILE CA C 65.465 0.043 1 373 60 60 ILE CB C 38.034 0.026 1 374 60 60 ILE CG1 C 29.938 0.055 1 375 60 60 ILE CG2 C 18.191 0.021 1 376 60 60 ILE CD1 C 14.848 0.02 1 377 60 60 ILE N N 118.078 0.007 1 378 61 61 ARG H H 7.873 0.005 1 379 61 61 ARG HA H 3.992 0.005 1 380 61 61 ARG HB2 H 1.838 0.003 1 381 61 61 ARG HG2 H 1.614 0.007 2 382 61 61 ARG HG3 H 1.719 0.003 2 383 61 61 ARG HD2 H 3.126 0.018 1 384 61 61 ARG CA C 59.595 0.026 1 385 61 61 ARG CB C 29.310 0.001 1 386 61 61 ARG CG C 27.663 0.023 1 387 61 61 ARG CD C 43.202 0.105 1 388 61 61 ARG N N 119.424 0.03 1 389 62 62 LEU H H 7.940 0.005 1 390 62 62 LEU HA H 4.111 0.006 1 391 62 62 LEU HB2 H 1.811 0.003 2 392 62 62 LEU HB3 H 1.586 0.005 2 393 62 62 LEU HG H 1.523 0.007 1 394 62 62 LEU HD1 H 0.884 0.005 2 395 62 62 LEU HD2 H 0.844 0.009 2 396 62 62 LEU CA C 57.896 0.039 1 397 62 62 LEU CB C 41.203 0.086 1 398 62 62 LEU CG C 27.014 0.033 1 399 62 62 LEU CD1 C 23.319 0.016 2 400 62 62 LEU CD2 C 25.468 0.039 2 401 62 62 LEU N N 122.193 0.023 1 402 63 63 ALA H H 8.212 0.004 1 403 63 63 ALA HA H 3.729 0.005 1 404 63 63 ALA HB H 1.418 0.006 1 405 63 63 ALA CA C 55.262 0.046 1 406 63 63 ALA CB C 20.142 0.017 1 407 63 63 ALA N N 121.132 0.017 1 408 64 64 GLN H H 7.995 0.006 1 409 64 64 GLN HA H 3.556 0.005 1 410 64 64 GLN HB2 H 1.912 0.013 2 411 64 64 GLN HB3 H 1.971 0.007 2 412 64 64 GLN HE21 H 6.530 0.002 1 413 64 64 GLN HE22 H 6.792 0.007 1 414 64 64 GLN CA C 59.601 0.04 1 415 64 64 GLN CB C 28.039 0.026 1 416 64 64 GLN CG C 33.672 . 1 417 64 64 GLN N N 115.654 0.025 1 418 64 64 GLN NE2 N 109.754 0.033 1 419 65 65 GLU H H 7.870 0.003 1 420 65 65 GLU HA H 3.870 0.004 1 421 65 65 GLU HB2 H 2.095 0.006 1 422 65 65 GLU CA C 59.715 0.071 1 423 65 65 GLU CB C 29.529 0.015 1 424 65 65 GLU CG C 36.190 . 1 425 65 65 GLU N N 120.619 0.023 1 426 66 66 ILE H H 8.391 0.002 1 427 66 66 ILE HA H 3.488 0.003 1 428 66 66 ILE HB H 1.922 0.003 1 429 66 66 ILE HG12 H 1.830 0.003 2 430 66 66 ILE HG13 H 0.944 0.004 2 431 66 66 ILE HG2 H 0.752 0.003 1 432 66 66 ILE HD1 H 0.716 0.01 1 433 66 66 ILE CA C 65.266 0.05 1 434 66 66 ILE CB C 38.154 0.064 1 435 66 66 ILE CG1 C 29.408 0.087 1 436 66 66 ILE CG2 C 16.412 0.042 1 437 66 66 ILE CD1 C 14.356 0.027 1 438 66 66 ILE N N 119.505 0.007 1 439 67 67 ALA H H 7.735 0.004 1 440 67 67 ALA HA H 4.033 0.011 1 441 67 67 ALA HB H 1.548 0.009 1 442 67 67 ALA CA C 54.998 0.039 1 443 67 67 ALA CB C 19.090 0.075 1 444 67 67 ALA N N 120.351 0.017 1 445 68 68 GLU H H 8.608 0.007 1 446 68 68 GLU HA H 3.676 0.006 1 447 68 68 GLU HB2 H 1.576 0.006 2 448 68 68 GLU HB3 H 1.670 0.003 2 449 68 68 GLU HG2 H 1.394 0.013 2 450 68 68 GLU HG3 H 1.824 0.008 2 451 68 68 GLU CA C 59.227 0.071 1 452 68 68 GLU CB C 29.836 0.001 1 453 68 68 GLU CG C 36.225 0.069 1 454 68 68 GLU N N 118.204 0.012 1 455 69 69 LYS H H 7.677 0.005 1 456 69 69 LYS HA H 4.269 0.012 1 457 69 69 LYS HB2 H 1.892 0.01 2 458 69 69 LYS HB3 H 1.763 0.004 2 459 69 69 LYS HG2 H 1.575 0.033 2 460 69 69 LYS HG3 H 1.438 0.039 2 461 69 69 LYS HD2 H 1.736 0.025 1 462 69 69 LYS HE2 H 2.872 0.029 1 463 69 69 LYS CA C 56.017 0.074 1 464 69 69 LYS CB C 32.680 0.077 1 465 69 69 LYS CG C 25.396 0.022 1 466 69 69 LYS CD C 28.056 0.022 1 467 69 69 LYS CE C 42.044 0.0 1 468 69 69 LYS N N 115.196 0.02 1 469 70 70 ALA H H 7.262 0.003 1 470 70 70 ALA HA H 4.510 0.017 1 471 70 70 ALA HB H 1.634 0.004 1 472 70 70 ALA CA C 51.397 0.046 1 473 70 70 ALA CB C 19.034 0.02 1 474 70 70 ALA N N 125.040 0.01 1 475 71 71 PRO HA H 4.629 0.004 1 476 71 71 PRO HB2 H 2.240 0.004 2 477 71 71 PRO HB3 H 2.107 0.007 2 478 71 71 PRO HG2 H 1.974 0.005 2 479 71 71 PRO HG3 H 2.100 0.001 2 480 71 71 PRO HD2 H 3.869 0.009 2 481 71 71 PRO HD3 H 3.841 0.008 2 482 71 71 PRO CA C 63.302 0.086 1 483 71 71 PRO CB C 31.614 0.077 1 484 71 71 PRO CG C 27.103 0.054 1 485 71 71 PRO CD C 50.778 0.062 1 486 72 72 GLY H H 7.426 0.005 1 487 72 72 GLY HA2 H 4.420 0.006 2 488 72 72 GLY HA3 H 3.865 0.004 2 489 72 72 GLY CA C 44.259 0.049 1 490 72 72 GLY N N 108.740 0.048 1 491 73 73 PRO HA H 4.467 0.003 1 492 73 73 PRO HB2 H 2.322 0.006 2 493 73 73 PRO HB3 H 2.002 0.007 2 494 73 73 PRO HG2 H 2.101 0.001 2 495 73 73 PRO HG3 H 2.005 0.008 2 496 73 73 PRO HD2 H 3.619 0.01 2 497 73 73 PRO HD3 H 3.566 0.009 2 498 73 73 PRO CA C 63.909 0.063 1 499 73 73 PRO CB C 32.341 0.02 1 500 73 73 PRO CG C 27.727 0.061 1 501 73 73 PRO CD C 49.527 0.009 1 502 74 74 VAL H H 8.298 0.005 1 503 74 74 VAL HA H 5.357 0.009 1 504 74 74 VAL HB H 2.036 0.015 1 505 74 74 VAL HG1 H 0.866 0.006 2 506 74 74 VAL HG2 H 0.971 0.003 2 507 74 74 VAL CA C 59.545 0.019 1 508 74 74 VAL CB C 35.510 0.069 1 509 74 74 VAL CG1 C 21.704 0.05 2 510 74 74 VAL CG2 C 20.951 0.057 2 511 74 74 VAL N N 122.540 0.038 1 512 75 75 LYS H H 8.521 0.003 1 513 75 75 LYS HA H 4.959 0.016 1 514 75 75 LYS HB2 H 2.016 0.003 2 515 75 75 LYS HB3 H 1.791 0.004 2 516 75 75 LYS HG2 H 1.585 0.012 2 517 75 75 LYS HG3 H 1.480 0.004 2 518 75 75 LYS CA C 56.133 0.035 1 519 75 75 LYS CB C 36.794 0.001 1 520 75 75 LYS CG C 25.060 0.091 1 521 75 75 LYS CD C 29.060 . 1 522 75 75 LYS CE C 41.872 . 1 523 75 75 LYS N N 124.008 0.013 1 524 76 76 VAL H H 8.413 0.003 1 525 76 76 VAL HA H 5.463 0.005 1 526 76 76 VAL HB H 1.951 0.006 1 527 76 76 VAL HG1 H 0.853 0.018 2 528 76 76 VAL HG2 H 0.820 0.005 2 529 76 76 VAL CA C 60.423 0.066 1 530 76 76 VAL CB C 34.849 0.001 1 531 76 76 VAL CG1 C 20.781 0.043 2 532 76 76 VAL CG2 C 22.661 0.081 2 533 76 76 VAL N N 121.010 0.037 1 534 77 77 LEU H H 8.831 0.007 1 535 77 77 LEU HA H 4.791 0.02 1 536 77 77 LEU HB2 H 0.978 0.003 1 537 77 77 LEU HG H 0.988 0.002 1 538 77 77 LEU HD1 H 0.454 0.003 2 539 77 77 LEU HD2 H 0.459 0.002 2 540 77 77 LEU CA C 52.692 0.001 1 541 77 77 LEU CB C 43.007 0.083 1 542 77 77 LEU CG C 27.311 0.023 1 543 77 77 LEU CD1 C 22.451 0.015 2 544 77 77 LEU CD2 C 26.281 0.034 2 545 77 77 LEU N N 131.857 0.026 1 546 78 78 VAL H H 9.252 0.002 1 547 78 78 VAL HA H 4.712 0.011 1 548 78 78 VAL HB H 2.002 0.004 1 549 78 78 VAL HG1 H 0.688 0.022 2 550 78 78 VAL HG2 H 0.830 0.003 2 551 78 78 VAL CA C 60.521 0.074 1 552 78 78 VAL CB C 32.922 0.084 1 553 78 78 VAL CG1 C 22.666 0.023 2 554 78 78 VAL CG2 C 18.007 0.083 2 555 78 78 VAL N N 126.827 0.036 1 556 79 79 LEU H H 9.027 0.005 1 557 79 79 LEU HA H 5.277 0.013 1 558 79 79 LEU HB2 H 1.882 0.007 2 559 79 79 LEU HB3 H 1.078 0.007 2 560 79 79 LEU HG H 0.814 0.005 1 561 79 79 LEU HD1 H 0.841 0.006 1 562 79 79 LEU CA C 52.546 0.035 1 563 79 79 LEU CB C 43.141 0.07 1 564 79 79 LEU CG C 26.382 0.06 1 565 79 79 LEU CD1 C 24.616 0.046 1 566 79 79 LEU N N 126.127 0.035 1 567 80 80 ILE H H 8.561 0.005 1 568 80 80 ILE HA H 4.696 0.005 1 569 80 80 ILE HB H 1.903 0.002 1 570 80 80 ILE HG12 H 1.409 0.003 2 571 80 80 ILE HG13 H 0.811 0.002 2 572 80 80 ILE HG2 H 0.831 0.002 1 573 80 80 ILE HD1 H 0.678 0.003 1 574 80 80 ILE CA C 59.597 0.028 1 575 80 80 ILE CB C 40.388 0.058 1 576 80 80 ILE CG1 C 26.904 0.029 1 577 80 80 ILE CG2 C 17.931 0.039 1 578 80 80 ILE CD1 C 13.654 0.024 1 579 80 80 ILE N N 119.382 0.076 1 580 81 81 THR H H 8.149 0.006 1 581 81 81 THR HA H 4.978 0.003 1 582 81 81 THR HB H 4.376 0.004 1 583 81 81 THR HG2 H 1.248 0.003 1 584 81 81 THR CA C 61.652 0.059 1 585 81 81 THR CB C 70.196 0.054 1 586 81 81 THR CG2 C 21.164 0.033 1 587 81 81 THR N N 116.409 0.061 1 588 82 82 GLY H H 8.539 0.006 1 589 82 82 GLY HA2 H 4.002 0.02 1 590 82 82 GLY CA C 45.496 0.088 1 591 82 82 GLY N N 110.827 0.026 1 592 83 83 SER H H 8.277 0.003 1 593 83 83 SER HA H 4.570 0.001 1 594 83 83 SER HB2 H 3.897 0.002 2 595 83 83 SER HB3 H 3.763 0.002 2 596 83 83 SER CA C 57.738 0.108 1 597 83 83 SER CB C 64.387 0.044 1 598 83 83 SER N N 115.859 0.003 1 599 84 84 ALA H H 8.347 0.006 1 600 84 84 ALA HA H 4.399 0.02 1 601 84 84 ALA HB H 1.393 0.017 1 602 84 84 ALA CA C 52.205 0.029 1 603 84 84 ALA CB C 19.546 0.063 1 604 84 84 ALA N N 125.763 0.008 1 605 85 85 ASP H H 8.434 0.005 1 606 85 85 ASP HA H 4.834 0.006 1 607 85 85 ASP HB2 H 2.765 0.006 2 608 85 85 ASP HB3 H 2.711 0.008 2 609 85 85 ASP CA C 52.809 0.002 1 610 85 85 ASP CB C 41.589 0.077 1 611 85 85 ASP N N 122.077 0.01 1 612 86 86 PRO HA H 4.246 0.005 1 613 86 86 PRO HB2 H 2.394 0.003 2 614 86 86 PRO HB3 H 2.031 0.005 2 615 86 86 PRO HG2 H 2.136 0.003 2 616 86 86 PRO HG3 H 2.061 0.005 2 617 86 86 PRO HD2 H 3.880 0.007 2 618 86 86 PRO HD3 H 4.020 0.002 2 619 86 86 PRO CA C 65.484 0.04 1 620 86 86 PRO CB C 32.350 0.017 1 621 86 86 PRO CG C 27.646 0.072 1 622 86 86 PRO CD C 51.042 0.044 1 623 87 87 ASP H H 8.362 0.005 1 624 87 87 ASP HA H 4.549 0.015 1 625 87 87 ASP HB2 H 2.772 0.004 2 626 87 87 ASP HB3 H 2.686 0.006 2 627 87 87 ASP CA C 56.831 0.044 1 628 87 87 ASP CB C 40.752 0.069 1 629 87 87 ASP N N 118.733 0.026 1 630 88 88 GLU H H 8.077 0.002 1 631 88 88 GLU HA H 4.078 0.001 1 632 88 88 GLU HB2 H 2.157 0.005 2 633 88 88 GLU HB3 H 2.196 0.01 2 634 88 88 GLU HG2 H 2.468 0.011 2 635 88 88 GLU HG3 H 2.303 0.007 2 636 88 88 GLU CA C 58.929 0.086 1 637 88 88 GLU CB C 29.928 0.042 1 638 88 88 GLU CG C 36.853 0.019 1 639 88 88 GLU N N 120.941 0.033 1 640 89 89 LYS H H 8.335 0.007 1 641 89 89 LYS HA H 4.049 0.01 1 642 89 89 LYS HB2 H 1.886 0.002 2 643 89 89 LYS HB3 H 1.926 0.011 2 644 89 89 LYS CA C 59.785 0.013 1 645 89 89 LYS CB C 32.390 0.042 1 646 89 89 LYS CE C 41.568 . 1 647 89 89 LYS N N 120.699 0.014 1 648 90 90 THR H H 8.108 0.003 1 649 90 90 THR HA H 3.974 0.002 1 650 90 90 THR HB H 4.346 0.001 1 651 90 90 THR HG2 H 1.278 0.004 1 652 90 90 THR CA C 66.201 0.065 1 653 90 90 THR CB C 68.808 0.054 1 654 90 90 THR CG2 C 22.058 0.046 1 655 90 90 THR N N 116.740 0.029 1 656 91 91 LYS H H 8.050 0.004 1 657 91 91 LYS HA H 4.013 0.006 1 658 91 91 LYS HB2 H 1.847 0.004 2 659 91 91 LYS HB3 H 1.824 0.0 2 660 91 91 LYS CA C 59.826 0.036 1 661 91 91 LYS CB C 32.794 0.001 1 662 91 91 LYS CE C 41.658 . 1 663 91 91 LYS N N 121.965 0.063 1 664 92 92 ALA H H 8.213 0.004 1 665 92 92 ALA HA H 3.938 0.003 1 666 92 92 ALA HB H 1.403 0.005 1 667 92 92 ALA CA C 55.146 0.045 1 668 92 92 ALA CB C 18.064 0.068 1 669 92 92 ALA N N 122.106 0.025 1 670 93 93 LYS H H 8.051 0.008 1 671 93 93 LYS HA H 4.014 0.012 1 672 93 93 LYS HB2 H 1.940 0.017 1 673 93 93 LYS HG2 H 1.566 0.007 2 674 93 93 LYS HG3 H 1.416 0.011 2 675 93 93 LYS CA C 59.647 0.042 1 676 93 93 LYS CB C 32.380 0.079 1 677 93 93 LYS CG C 25.109 0.052 1 678 93 93 LYS CE C 41.639 . 1 679 93 93 LYS N N 119.987 0.053 1 680 94 94 LYS H H 7.896 0.006 1 681 94 94 LYS HA H 4.145 0.007 1 682 94 94 LYS HB2 H 1.917 0.009 1 683 94 94 LYS CA C 58.899 0.064 1 684 94 94 LYS CB C 31.760 0.001 1 685 94 94 LYS CE C 42.513 . 1 686 94 94 LYS N N 119.690 0.048 1 687 95 95 ALA H H 7.948 0.001 1 688 95 95 ALA HA H 4.205 0.016 1 689 95 95 ALA HB H 1.458 0.006 1 690 95 95 ALA CA C 54.861 0.013 1 691 95 95 ALA CB C 17.972 0.026 1 692 95 95 ALA N N 121.374 0.032 1 693 96 96 ALA H H 8.531 0.005 1 694 96 96 ALA HA H 3.913 0.018 1 695 96 96 ALA HB H 1.493 0.016 1 696 96 96 ALA CA C 55.129 0.033 1 697 96 96 ALA CB C 18.346 0.088 1 698 96 96 ALA N N 120.997 0.008 1 699 97 97 GLU H H 8.020 0.003 1 700 97 97 GLU HA H 4.067 0.018 1 701 97 97 GLU HB2 H 2.235 0.005 2 702 97 97 GLU HB3 H 2.154 0.003 2 703 97 97 GLU HG2 H 2.463 0.013 2 704 97 97 GLU HG3 H 2.341 0.005 2 705 97 97 GLU CA C 59.297 0.049 1 706 97 97 GLU CB C 29.351 0.002 1 707 97 97 GLU CG C 35.877 0.02 1 708 97 97 GLU N N 119.189 0.027 1 709 98 98 GLU H H 7.752 0.003 1 710 98 98 GLU HA H 4.165 0.001 1 711 98 98 GLU HB2 H 2.172 0.01 1 712 98 98 GLU CA C 58.991 0.001 1 713 98 98 GLU CB C 29.475 0.086 1 714 98 98 GLU N N 119.480 0.018 1 715 99 99 ALA H H 7.959 0.004 1 716 99 99 ALA HA H 4.329 0.018 1 717 99 99 ALA HB H 1.375 0.014 1 718 99 99 ALA CA C 53.817 0.027 1 719 99 99 ALA CB C 18.369 0.046 1 720 99 99 ALA N N 119.279 0.041 1 721 100 100 ARG H H 7.637 0.004 1 722 100 100 ARG HA H 4.333 0.005 1 723 100 100 ARG HB2 H 1.966 0.006 2 724 100 100 ARG HB3 H 2.011 0.007 2 725 100 100 ARG HG2 H 1.886 0.005 2 726 100 100 ARG HG3 H 1.774 0.004 2 727 100 100 ARG HD2 H 3.293 0.002 1 728 100 100 ARG CA C 59.194 0.008 1 729 100 100 ARG CB C 30.204 0.077 1 730 100 100 ARG CG C 27.576 0.052 1 731 100 100 ARG CD C 43.543 0.024 1 732 100 100 ARG N N 119.053 0.019 1 733 101 101 LYS H H 7.887 0.006 1 734 101 101 LYS HA H 4.080 0.005 1 735 101 101 LYS HB2 H 1.473 0.004 2 736 101 101 LYS HB3 H 1.574 0.004 2 737 101 101 LYS HE2 H 2.749 . 1 738 101 101 LYS CA C 58.020 0.05 1 739 101 101 LYS CB C 31.482 0.081 1 740 101 101 LYS N N 118.248 0.041 1 741 102 102 TRP H H 7.804 0.004 1 742 102 102 TRP HA H 4.680 0.021 1 743 102 102 TRP HB2 H 3.658 0.015 2 744 102 102 TRP HB3 H 2.997 0.02 2 745 102 102 TRP HE1 H 10.296 0.0 1 746 102 102 TRP CA C 56.665 0.057 1 747 102 102 TRP CB C 29.572 0.056 1 748 102 102 TRP N N 120.266 0.013 1 749 102 102 TRP NE1 N 129.127 0.0 1 750 103 103 ASN H H 8.199 0.005 1 751 103 103 ASN HA H 4.479 0.023 1 752 103 103 ASN HB2 H 3.180 0.005 1 753 103 103 ASN HD21 H 7.726 0.003 1 754 103 103 ASN HD22 H 6.997 0.005 1 755 103 103 ASN CA C 54.071 0.047 1 756 103 103 ASN CB C 36.957 0.127 1 757 103 103 ASN N N 114.410 0.013 1 758 103 103 ASN ND2 N 112.533 0.045 1 759 104 104 VAL H H 7.140 0.007 1 760 104 104 VAL HA H 4.641 0.007 1 761 104 104 VAL HB H 1.853 0.006 1 762 104 104 VAL HG1 H 0.765 0.004 2 763 104 104 VAL HG2 H 0.661 0.01 2 764 104 104 VAL CA C 61.380 0.045 1 765 104 104 VAL CB C 33.312 0.047 1 766 104 104 VAL CG1 C 21.042 0.048 2 767 104 104 VAL CG2 C 21.571 0.061 2 768 104 104 VAL N N 118.204 0.046 1 769 105 105 ARG H H 8.769 0.005 1 770 105 105 ARG HA H 4.639 0.005 1 771 105 105 ARG HB2 H 1.696 0.004 2 772 105 105 ARG HB3 H 1.751 0.01 2 773 105 105 ARG HG2 H 1.566 0.004 2 774 105 105 ARG HG3 H 1.476 0.002 2 775 105 105 ARG HD2 H 3.090 0.008 2 776 105 105 ARG HD3 H 3.123 0.005 2 777 105 105 ARG CA C 54.325 0.051 1 778 105 105 ARG CB C 32.748 0.034 1 779 105 105 ARG CG C 26.986 0.02 1 780 105 105 ARG CD C 43.522 0.076 1 781 105 105 ARG N N 129.826 0.012 1 782 106 106 VAL H H 8.623 0.007 1 783 106 106 VAL HA H 4.953 0.003 1 784 106 106 VAL HB H 1.839 0.003 1 785 106 106 VAL HG1 H 0.748 0.005 2 786 106 106 VAL HG2 H 0.763 0.004 2 787 106 106 VAL CA C 60.613 0.084 1 788 106 106 VAL CB C 33.681 0.065 1 789 106 106 VAL CG1 C 21.383 0.058 2 790 106 106 VAL CG2 C 21.498 0.009 2 791 106 106 VAL N N 125.425 0.031 1 792 107 107 ARG H H 9.075 0.004 1 793 107 107 ARG HA H 4.551 0.002 1 794 107 107 ARG HB2 H 1.114 0.007 2 795 107 107 ARG HB3 H 1.007 0.004 2 796 107 107 ARG HG2 H 0.871 0.01 2 797 107 107 ARG HG3 H 0.660 0.007 2 798 107 107 ARG HD2 H 1.854 0.005 2 799 107 107 ARG HD3 H 2.287 0.005 2 800 107 107 ARG CA C 53.776 0.028 1 801 107 107 ARG CB C 33.903 0.014 1 802 107 107 ARG CG C 26.533 0.055 1 803 107 107 ARG CD C 42.755 0.024 1 804 107 107 ARG N N 126.467 0.043 1 805 108 108 THR H H 8.518 0.007 1 806 108 108 THR HA H 4.983 0.002 1 807 108 108 THR HB H 4.020 0.002 1 808 108 108 THR HG2 H 1.091 0.004 1 809 108 108 THR CA C 61.884 0.115 1 810 108 108 THR CB C 69.359 0.03 1 811 108 108 THR CG2 C 21.477 0.001 1 812 108 108 THR N N 118.421 0.019 1 813 109 109 VAL H H 9.000 0.005 1 814 109 109 VAL HA H 4.853 0.006 1 815 109 109 VAL HB H 2.157 0.008 1 816 109 109 VAL HG1 H 0.972 0.005 2 817 109 109 VAL HG2 H 0.885 0.007 2 818 109 109 VAL CA C 59.799 0.031 1 819 109 109 VAL CB C 35.511 0.049 1 820 109 109 VAL CG1 C 23.884 0.022 2 821 109 109 VAL CG2 C 21.041 0.024 2 822 109 109 VAL N N 120.929 0.023 1 823 110 110 THR H H 9.312 0.005 1 824 110 110 THR HA H 4.679 0.003 1 825 110 110 THR HB H 4.421 0.004 1 826 110 110 THR HG2 H 1.251 0.002 1 827 110 110 THR CA C 62.066 0.024 1 828 110 110 THR CB C 70.518 0.07 1 829 110 110 THR CG2 C 21.716 0.02 1 830 110 110 THR N N 114.001 0.008 1 831 111 111 SER H H 7.637 0.002 1 832 111 111 SER HA H 5.117 0.004 1 833 111 111 SER HB2 H 4.219 0.001 2 834 111 111 SER HB3 H 3.936 0.004 2 835 111 111 SER CA C 56.098 0.013 1 836 111 111 SER CB C 64.542 0.044 1 837 111 111 SER N N 115.176 0.02 1 838 112 112 PRO HA H 4.143 0.006 1 839 112 112 PRO HB2 H 2.193 0.002 2 840 112 112 PRO HB3 H 2.110 0.009 2 841 112 112 PRO HG2 H 2.206 0.003 2 842 112 112 PRO HG3 H 1.818 0.003 2 843 112 112 PRO HD2 H 3.969 0.009 1 844 112 112 PRO CA C 65.298 0.073 1 845 112 112 PRO CB C 32.045 0.057 1 846 112 112 PRO CG C 27.959 0.046 1 847 112 112 PRO CD C 50.956 0.127 1 848 113 113 ASP H H 8.096 0.004 1 849 113 113 ASP HA H 4.238 0.016 1 850 113 113 ASP HB2 H 2.517 0.015 1 851 113 113 ASP CA C 57.524 0.028 1 852 113 113 ASP CB C 40.586 0.033 1 853 113 113 ASP N N 115.492 0.009 1 854 114 114 GLU H H 7.648 0.004 1 855 114 114 GLU HA H 3.605 0.005 1 856 114 114 GLU HB2 H 2.043 0.007 2 857 114 114 GLU HB3 H 1.766 0.009 2 858 114 114 GLU HG2 H 2.100 0.006 2 859 114 114 GLU HG3 H 1.897 0.013 2 860 114 114 GLU CA C 59.041 0.043 1 861 114 114 GLU CB C 30.374 0.048 1 862 114 114 GLU CG C 37.177 0.053 1 863 114 114 GLU N N 120.281 0.017 1 864 115 115 ALA H H 7.412 0.003 1 865 115 115 ALA HA H 3.919 0.017 1 866 115 115 ALA HB H 1.387 0.004 1 867 115 115 ALA CA C 55.844 0.07 1 868 115 115 ALA CB C 17.685 0.038 1 869 115 115 ALA N N 118.699 0.026 1 870 116 116 LYS H H 7.998 0.003 1 871 116 116 LYS HA H 3.700 0.005 1 872 116 116 LYS HB2 H 1.841 0.003 1 873 116 116 LYS CA C 60.726 0.043 1 874 116 116 LYS CB C 32.326 0.074 1 875 116 116 LYS N N 114.727 0.032 1 876 117 117 ARG H H 7.586 0.004 1 877 117 117 ARG HA H 3.928 0.007 1 878 117 117 ARG HB2 H 1.707 0.005 2 879 117 117 ARG HB3 H 1.573 0.004 2 880 117 117 ARG HG2 H 1.235 0.003 2 881 117 117 ARG HG3 H 1.546 0.005 2 882 117 117 ARG HD2 H 2.784 0.003 2 883 117 117 ARG HD3 H 2.653 0.002 2 884 117 117 ARG CA C 59.759 0.046 1 885 117 117 ARG CB C 29.522 0.097 1 886 117 117 ARG CG C 27.366 0.036 1 887 117 117 ARG CD C 43.544 0.023 1 888 117 117 ARG N N 119.393 0.02 1 889 118 118 TRP H H 8.282 0.006 1 890 118 118 TRP HA H 4.811 0.018 1 891 118 118 TRP HB2 H 3.196 0.004 1 892 118 118 TRP HE1 H 10.232 0.002 1 893 118 118 TRP CA C 58.823 0.001 1 894 118 118 TRP CB C 29.919 0.028 1 895 118 118 TRP N N 118.589 0.009 1 896 118 118 TRP NE1 N 128.009 0.035 1 897 119 119 ILE H H 8.325 0.006 1 898 119 119 ILE HA H 3.575 0.004 1 899 119 119 ILE HB H 1.858 0.005 1 900 119 119 ILE HG12 H 2.095 0.004 2 901 119 119 ILE HG13 H 0.736 0.003 2 902 119 119 ILE HG2 H 0.824 0.007 1 903 119 119 ILE HD1 H 0.777 0.005 1 904 119 119 ILE CA C 66.648 0.039 1 905 119 119 ILE CB C 37.925 0.042 1 906 119 119 ILE CG1 C 30.828 0.052 1 907 119 119 ILE CG2 C 17.667 0.07 1 908 119 119 ILE CD1 C 13.927 0.02 1 909 119 119 ILE N N 120.681 0.021 1 910 120 120 LYS H H 8.300 0.005 1 911 120 120 LYS HA H 3.891 0.004 1 912 120 120 LYS HB2 H 2.050 0.006 2 913 120 120 LYS HB3 H 1.926 0.003 2 914 120 120 LYS HG2 H 1.407 0.006 2 915 120 120 LYS HG3 H 1.344 0.008 2 916 120 120 LYS CA C 60.218 0.045 1 917 120 120 LYS CB C 32.540 0.027 1 918 120 120 LYS CG C 24.809 0.044 1 919 120 120 LYS N N 121.967 0.034 1 920 121 121 GLU H H 8.469 0.004 1 921 121 121 GLU HA H 4.047 0.006 1 922 121 121 GLU HB2 H 2.224 0.011 2 923 121 121 GLU HB3 H 2.178 0.004 2 924 121 121 GLU CA C 59.876 0.045 1 925 121 121 GLU CB C 29.980 0.058 1 926 121 121 GLU CG C 36.359 . 1 927 121 121 GLU N N 118.383 0.022 1 928 122 122 PHE H H 8.150 0.002 1 929 122 122 PHE HA H 4.514 0.017 1 930 122 122 PHE HB2 H 3.498 0.021 2 931 122 122 PHE HB3 H 3.203 0.005 2 932 122 122 PHE CA C 59.625 0.053 1 933 122 122 PHE CB C 40.834 0.027 1 934 122 122 PHE N N 120.016 0.076 1 935 123 123 SER H H 8.087 0.012 1 936 123 123 SER HA H 3.960 0.005 1 937 123 123 SER HB2 H 4.075 0.005 2 938 123 123 SER HB3 H 3.944 0.008 2 939 123 123 SER CA C 60.381 0.068 1 940 123 123 SER CB C 64.096 0.039 1 941 123 123 SER N N 111.210 0.011 1 942 124 124 GLU H H 7.451 0.003 1 943 124 124 GLU HA H 4.353 0.002 1 944 124 124 GLU HB2 H 2.160 0.006 2 945 124 124 GLU HB3 H 1.946 0.003 2 946 124 124 GLU HG2 H 2.233 0.004 2 947 124 124 GLU HG3 H 2.494 0.001 2 948 124 124 GLU CA C 56.745 0.001 1 949 124 124 GLU CB C 30.566 0.045 1 950 124 124 GLU CG C 36.632 0.022 1 951 124 124 GLU N N 120.521 0.03 1 952 125 125 GLU H H 7.361 0.002 1 953 125 125 GLU HA H 4.330 0.002 1 954 125 125 GLU HB2 H 2.018 0.003 2 955 125 125 GLU HB3 H 1.971 0.01 2 956 125 125 GLU CA C 59.014 0.003 1 957 125 125 GLU CB C 29.949 0.001 1 958 125 125 GLU CG C 36.116 . 1 959 125 125 GLU N N 126.015 0.033 1 stop_ save_