data_30706 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; De novo designed Rossmann fold protein ROS2_49223 ; _BMRB_accession_number 30706 _BMRB_flat_file_name bmr30706.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" 607 "13C chemical shifts" 366 "15N chemical shifts" 106 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_49223 ; _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_49223' _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 14153.302 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MTLFVLILSNDKKLIEEARK MAEKANLILITVGDEEELKK AIKKADDIAKKQNSSEAKIL ILLEKPVSPEYEKKLQKYAD AEVRVRTVTSPDEAKRWIKE FSEE ; 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 THR 23 LEU 24 PHE 25 VAL 26 LEU 27 ILE 28 LEU 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 ILE 49 LEU 50 ILE 51 THR 52 VAL 53 GLY 54 ASP 55 GLU 56 GLU 57 GLU 58 LEU 59 LYS 60 LYS 61 ALA 62 ILE 63 LYS 64 LYS 65 ALA 66 ASP 67 ASP 68 ILE 69 ALA 70 LYS 71 LYS 72 GLN 73 ASN 74 SER 75 SER 76 GLU 77 ALA 78 LYS 79 ILE 80 LEU 81 ILE 82 LEU 83 LEU 84 GLU 85 LYS 86 PRO 87 VAL 88 SER 89 PRO 90 GLU 91 TYR 92 GLU 93 LYS 94 LYS 95 LEU 96 GLN 97 LYS 98 TYR 99 ALA 100 ASP 101 ALA 102 GLU 103 VAL 104 ARG 105 VAL 106 ARG 107 THR 108 VAL 109 THR 110 SER 111 PRO 112 ASP 113 GLU 114 ALA 115 LYS 116 ARG 117 TRP 118 ILE 119 LYS 120 GLU 121 PHE 122 SER 123 GLU 124 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' . . . K-12 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.76 mM [U-99% 13C; U-99% 15N] de novo protein RO2_25, 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 0.76 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' 'peak picking' 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_ ######################### # 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-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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-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 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 8.107 0.001 1 2 21 21 MET HA H 4.812 0.012 1 3 21 21 MET HB2 H 1.834 0.002 1 4 21 21 MET HG2 H 2.293 0.002 1 5 21 21 MET CA C 55.121 0.016 1 6 21 21 MET CB C 34.323 0.039 1 7 21 21 MET CG C 31.801 0.045 1 8 21 21 MET N N 121.492 0.019 1 9 22 22 THR H H 8.310 0.003 1 10 22 22 THR HA H 4.256 0.002 1 11 22 22 THR HB H 3.950 0.002 1 12 22 22 THR HG2 H 0.909 0.005 1 13 22 22 THR CA C 62.446 0.065 1 14 22 22 THR CB C 69.712 0.035 1 15 22 22 THR CG2 C 23.084 0.006 1 16 22 22 THR N N 118.932 0.019 1 17 23 23 LEU H H 7.988 0.002 1 18 23 23 LEU HA H 5.217 0.003 1 19 23 23 LEU HB2 H 1.325 0.006 2 20 23 23 LEU HB3 H 1.662 0.004 2 21 23 23 LEU HG H 1.390 0.008 1 22 23 23 LEU HD1 H 0.579 0.004 2 23 23 23 LEU HD2 H 0.487 0.003 2 24 23 23 LEU CA C 53.904 0.034 1 25 23 23 LEU CB C 44.600 0.031 1 26 23 23 LEU CG C 27.448 0.003 1 27 23 23 LEU CD1 C 25.034 0.023 2 28 23 23 LEU CD2 C 24.303 0.012 2 29 23 23 LEU N N 125.823 0.011 1 30 24 24 PHE H H 8.735 0.003 1 31 24 24 PHE HA H 5.420 0.004 1 32 24 24 PHE HB2 H 2.912 0.005 2 33 24 24 PHE HB3 H 2.763 0.005 2 34 24 24 PHE HD1 H 7.117 0.003 1 35 24 24 PHE HD2 H 7.117 0.003 1 36 24 24 PHE HE1 H 7.191 0.006 1 37 24 24 PHE HE2 H 7.191 0.006 1 38 24 24 PHE CA C 56.248 0.04 1 39 24 24 PHE CB C 43.700 0.073 1 40 24 24 PHE N N 119.443 0.014 1 41 25 25 VAL H H 9.259 0.004 1 42 25 25 VAL HA H 5.057 0.006 1 43 25 25 VAL HB H 1.893 0.009 1 44 25 25 VAL HG1 H 0.954 0.007 2 45 25 25 VAL HG2 H 0.729 0.005 2 46 25 25 VAL CA C 60.468 0.021 1 47 25 25 VAL CB C 33.844 0.057 1 48 25 25 VAL CG1 C 22.554 0.014 2 49 25 25 VAL CG2 C 20.779 0.013 2 50 25 25 VAL N N 120.737 0.007 1 51 26 26 LEU H H 9.550 0.005 1 52 26 26 LEU HA H 5.635 0.003 1 53 26 26 LEU HB2 H 1.510 0.007 2 54 26 26 LEU HB3 H 1.263 0.005 2 55 26 26 LEU HG H 1.573 0.003 1 56 26 26 LEU HD1 H 0.695 0.007 2 57 26 26 LEU HD2 H 0.653 0.022 2 58 26 26 LEU CA C 52.642 0.021 1 59 26 26 LEU CB C 43.982 0.037 1 60 26 26 LEU CG C 29.092 0.079 1 61 26 26 LEU CD1 C 26.686 0.013 2 62 26 26 LEU CD2 C 26.685 . 2 63 26 26 LEU N N 129.885 0.01 1 64 27 27 ILE H H 8.406 0.002 1 65 27 27 ILE HA H 4.993 0.004 1 66 27 27 ILE HB H 1.550 0.004 1 67 27 27 ILE HG12 H 1.537 0.004 2 68 27 27 ILE HG13 H 0.855 0.004 2 69 27 27 ILE HG2 H 0.798 0.005 1 70 27 27 ILE HD1 H 0.634 0.004 1 71 27 27 ILE CA C 59.172 0.017 1 72 27 27 ILE CB C 41.643 0.03 1 73 27 27 ILE CG1 C 27.703 0.034 1 74 27 27 ILE CG2 C 17.025 0.027 1 75 27 27 ILE CD1 C 14.292 0.023 1 76 27 27 ILE N N 119.093 0.026 1 77 28 28 LEU H H 8.091 0.003 1 78 28 28 LEU HA H 5.037 0.003 1 79 28 28 LEU HB2 H 2.060 0.005 2 80 28 28 LEU HB3 H 0.944 0.004 2 81 28 28 LEU HG H 1.462 0.004 1 82 28 28 LEU HD1 H 0.711 0.007 2 83 28 28 LEU HD2 H 0.613 0.004 2 84 28 28 LEU CA C 53.198 0.029 1 85 28 28 LEU CB C 42.018 0.023 1 86 28 28 LEU CG C 28.274 0.057 1 87 28 28 LEU CD1 C 24.554 0.026 2 88 28 28 LEU CD2 C 24.765 0.009 2 89 28 28 LEU N N 130.752 0.007 1 90 29 29 SER H H 7.924 0.003 1 91 29 29 SER HA H 4.429 0.002 1 92 29 29 SER HB2 H 3.957 0.003 2 93 29 29 SER HB3 H 3.015 0.003 2 94 29 29 SER CA C 58.442 0.102 1 95 29 29 SER CB C 64.783 0.026 1 96 29 29 SER N N 116.162 0.015 1 97 30 30 ASN H H 8.852 0.004 1 98 30 30 ASN HA H 4.939 0.002 1 99 30 30 ASN HB2 H 2.961 0.005 2 100 30 30 ASN HB3 H 2.698 0.003 2 101 30 30 ASN HD21 H 7.008 0.002 1 102 30 30 ASN HD22 H 7.683 0.001 1 103 30 30 ASN CA C 52.796 0.055 1 104 30 30 ASN CB C 40.030 0.032 1 105 30 30 ASN N N 122.883 0.011 1 106 30 30 ASN ND2 N 113.287 0.003 1 107 31 31 ASP H H 8.964 0.003 1 108 31 31 ASP HA H 4.592 0.003 1 109 31 31 ASP HB2 H 3.007 0.006 2 110 31 31 ASP HB3 H 2.566 0.004 2 111 31 31 ASP CA C 53.907 0.043 1 112 31 31 ASP CB C 41.399 0.03 1 113 31 31 ASP N N 123.457 0.016 1 114 32 32 LYS H H 8.601 0.002 1 115 32 32 LYS HA H 3.882 0.005 1 116 32 32 LYS HB2 H 1.880 0.005 1 117 32 32 LYS HG2 H 1.478 0.002 2 118 32 32 LYS HG3 H 1.614 0.005 2 119 32 32 LYS HD2 H 1.714 0.005 1 120 32 32 LYS HE2 H 3.031 0.008 1 121 32 32 LYS CA C 59.617 0.083 1 122 32 32 LYS CB C 32.608 0.027 1 123 32 32 LYS CG C 25.325 0.028 1 124 32 32 LYS CD C 29.237 0.024 1 125 32 32 LYS CE C 42.101 0.031 1 126 32 32 LYS N N 126.093 0.005 1 127 33 33 LYS H H 8.129 0.003 1 128 33 33 LYS HA H 4.166 0.003 1 129 33 33 LYS HB2 H 1.923 0.005 2 130 33 33 LYS HB3 H 1.961 0.002 2 131 33 33 LYS HG2 H 1.455 0.003 2 132 33 33 LYS HG3 H 1.507 0.008 2 133 33 33 LYS HD2 H 1.745 0.001 2 134 33 33 LYS HD3 H 1.770 0.001 2 135 33 33 LYS HE2 H 2.994 0.001 1 136 33 33 LYS CA C 58.908 0.035 1 137 33 33 LYS CB C 31.752 0.014 1 138 33 33 LYS CG C 25.136 0.031 1 139 33 33 LYS CD C 28.811 0.002 1 140 33 33 LYS CE C 42.138 0.002 1 141 33 33 LYS N N 119.480 0.032 1 142 34 34 LEU H H 7.621 0.002 1 143 34 34 LEU HA H 3.745 0.004 1 144 34 34 LEU HB2 H 1.901 0.004 2 145 34 34 LEU HB3 H 1.614 0.006 2 146 34 34 LEU HG H 1.416 0.007 1 147 34 34 LEU HD1 H 0.770 0.005 1 148 34 34 LEU CA C 59.147 0.027 1 149 34 34 LEU CB C 41.625 0.031 1 150 34 34 LEU CG C 27.926 0.093 1 151 34 34 LEU CD1 C 25.267 0.049 1 152 34 34 LEU N N 122.107 0.012 1 153 35 35 ILE H H 8.096 0.007 1 154 35 35 ILE HA H 3.319 0.005 1 155 35 35 ILE HB H 1.746 0.004 1 156 35 35 ILE HG12 H 1.711 0.014 2 157 35 35 ILE HG13 H 0.864 0.004 2 158 35 35 ILE HG2 H 0.873 0.005 1 159 35 35 ILE HD1 H 0.749 0.005 1 160 35 35 ILE CA C 66.018 0.015 1 161 35 35 ILE CB C 38.260 0.016 1 162 35 35 ILE CG1 C 29.634 0.042 1 163 35 35 ILE CG2 C 17.556 0.055 1 164 35 35 ILE CD1 C 13.073 0.031 1 165 35 35 ILE N N 117.683 0.015 1 166 36 36 GLU H H 8.137 0.004 1 167 36 36 GLU HA H 4.082 0.005 1 168 36 36 GLU HB2 H 2.197 0.004 2 169 36 36 GLU HB3 H 2.082 0.006 2 170 36 36 GLU HG2 H 2.344 0.006 1 171 36 36 GLU CA C 59.446 0.06 1 172 36 36 GLU CB C 29.474 0.08 1 173 36 36 GLU CG C 36.153 0.023 1 174 36 36 GLU N N 118.772 0.014 1 175 37 37 GLU H H 7.972 0.003 1 176 37 37 GLU HA H 4.106 0.005 1 177 37 37 GLU HB2 H 1.960 0.008 1 178 37 37 GLU HG2 H 2.487 0.005 2 179 37 37 GLU HG3 H 2.241 0.007 2 180 37 37 GLU CA C 58.864 0.023 1 181 37 37 GLU CB C 29.357 0.054 1 182 37 37 GLU CG C 36.081 0.049 1 183 37 37 GLU N N 118.061 0.021 1 184 38 38 ALA H H 8.472 0.006 1 185 38 38 ALA HA H 3.817 0.002 1 186 38 38 ALA HB H 1.274 0.006 1 187 38 38 ALA CA C 55.349 0.036 1 188 38 38 ALA CB C 18.395 0.037 1 189 38 38 ALA N N 122.071 0.015 1 190 39 39 ARG H H 8.934 0.004 1 191 39 39 ARG HA H 3.831 0.003 1 192 39 39 ARG HB2 H 1.958 0.002 2 193 39 39 ARG HB3 H 1.861 0.004 2 194 39 39 ARG HG2 H 1.585 0.006 2 195 39 39 ARG HG3 H 1.739 0.01 2 196 39 39 ARG HD2 H 3.198 0.003 1 197 39 39 ARG CA C 60.153 0.029 1 198 39 39 ARG CB C 29.670 0.04 1 199 39 39 ARG CG C 27.410 0.039 1 200 39 39 ARG CD C 43.274 0.028 1 201 39 39 ARG N N 119.038 0.008 1 202 40 40 LYS H H 7.816 0.004 1 203 40 40 LYS HA H 4.076 0.004 1 204 40 40 LYS HB2 H 1.883 0.009 2 205 40 40 LYS HB3 H 1.969 0.005 2 206 40 40 LYS HG2 H 1.707 0.004 2 207 40 40 LYS HG3 H 1.479 0.003 2 208 40 40 LYS HD2 H 1.701 0.001 2 209 40 40 LYS HD3 H 1.729 0.005 2 210 40 40 LYS HE2 H 2.935 0.005 1 211 40 40 LYS CA C 59.577 0.068 1 212 40 40 LYS CB C 32.514 0.034 1 213 40 40 LYS CG C 25.491 0.032 1 214 40 40 LYS CD C 29.283 0.002 1 215 40 40 LYS CE C 42.039 0.001 1 216 40 40 LYS N N 118.543 0.021 1 217 41 41 MET H H 7.608 0.004 1 218 41 41 MET HA H 4.412 0.003 1 219 41 41 MET HB2 H 2.862 0.002 2 220 41 41 MET HB3 H 2.518 0.002 2 221 41 41 MET HG2 H 2.091 0.006 1 222 41 41 MET CA C 57.265 0.044 1 223 41 41 MET CB C 32.453 0.06 1 224 41 41 MET CG C 32.485 0.038 1 225 41 41 MET N N 117.453 0.012 1 226 42 42 ALA H H 8.886 0.002 1 227 42 42 ALA HA H 3.920 0.007 1 228 42 42 ALA HB H 1.488 0.004 1 229 42 42 ALA CA C 55.425 0.042 1 230 42 42 ALA CB C 18.520 0.031 1 231 42 42 ALA N N 122.162 0.012 1 232 43 43 GLU H H 8.261 0.003 1 233 43 43 GLU HA H 4.190 0.004 1 234 43 43 GLU HB2 H 2.172 0.007 2 235 43 43 GLU HB3 H 2.115 0.005 2 236 43 43 GLU HG2 H 2.512 0.002 2 237 43 43 GLU HG3 H 2.306 0.004 2 238 43 43 GLU CA C 59.148 0.059 1 239 43 43 GLU CB C 29.555 0.034 1 240 43 43 GLU CG C 36.682 0.024 1 241 43 43 GLU N N 116.844 0.014 1 242 44 44 LYS H H 7.502 0.005 1 243 44 44 LYS HA H 4.173 0.002 1 244 44 44 LYS HB2 H 1.997 0.005 2 245 44 44 LYS HB3 H 1.977 0.004 2 246 44 44 LYS HG2 H 1.531 0.003 2 247 44 44 LYS HG3 H 1.620 0.003 2 248 44 44 LYS HD2 H 1.719 0.002 2 249 44 44 LYS HD3 H 1.690 0.005 2 250 44 44 LYS HE2 H 3.003 0.001 1 251 44 44 LYS CA C 58.500 0.041 1 252 44 44 LYS CB C 32.633 0.017 1 253 44 44 LYS CG C 25.436 0.002 1 254 44 44 LYS CD C 29.323 0.008 1 255 44 44 LYS CE C 42.080 0.004 1 256 44 44 LYS N N 119.027 0.011 1 257 45 45 ALA H H 7.692 0.002 1 258 45 45 ALA HA H 4.519 0.004 1 259 45 45 ALA HB H 1.381 0.005 1 260 45 45 ALA CA C 51.380 0.05 1 261 45 45 ALA CB C 19.147 0.049 1 262 45 45 ALA N N 118.944 0.012 1 263 46 46 ASN H H 7.854 0.003 1 264 46 46 ASN HA H 4.426 0.002 1 265 46 46 ASN HB2 H 3.120 0.002 2 266 46 46 ASN HB3 H 2.769 0.004 2 267 46 46 ASN HD21 H 6.791 0.002 1 268 46 46 ASN HD22 H 7.526 0.003 1 269 46 46 ASN CA C 54.423 0.048 1 270 46 46 ASN CB C 37.110 0.032 1 271 46 46 ASN N N 115.628 0.007 1 272 46 46 ASN ND2 N 112.438 0.013 1 273 47 47 LEU H H 8.258 0.003 1 274 47 47 LEU HA H 4.707 0.004 1 275 47 47 LEU HB2 H 1.495 0.003 2 276 47 47 LEU HB3 H 1.392 0.003 2 277 47 47 LEU HG H 1.679 0.004 1 278 47 47 LEU HD1 H 0.808 0.005 2 279 47 47 LEU HD2 H 0.794 0.003 2 280 47 47 LEU CA C 53.231 0.049 1 281 47 47 LEU CB C 43.801 0.026 1 282 47 47 LEU CG C 26.801 0.064 1 283 47 47 LEU CD1 C 26.677 0.05 2 284 47 47 LEU CD2 C 25.439 0.025 2 285 47 47 LEU N N 116.706 0.025 1 286 48 48 ILE H H 7.898 0.004 1 287 48 48 ILE HA H 4.063 0.003 1 288 48 48 ILE HB H 1.613 0.003 1 289 48 48 ILE HG12 H 1.392 0.004 2 290 48 48 ILE HG13 H 0.970 0.006 2 291 48 48 ILE HG2 H 0.961 0.002 1 292 48 48 ILE HD1 H 0.591 0.002 1 293 48 48 ILE CA C 61.549 0.044 1 294 48 48 ILE CB C 38.017 0.043 1 295 48 48 ILE CG1 C 27.678 0.043 1 296 48 48 ILE CG2 C 17.427 0.034 1 297 48 48 ILE CD1 C 13.007 0.012 1 298 48 48 ILE N N 122.620 0.012 1 299 49 49 LEU H H 8.424 0.004 1 300 49 49 LEU HA H 5.571 0.003 1 301 49 49 LEU HB2 H 1.838 0.004 2 302 49 49 LEU HB3 H 1.051 0.004 2 303 49 49 LEU HG H 1.411 0.006 1 304 49 49 LEU HD1 H 0.754 0.006 2 305 49 49 LEU HD2 H 0.749 0.003 2 306 49 49 LEU CA C 53.325 0.035 1 307 49 49 LEU CB C 44.523 0.021 1 308 49 49 LEU CG C 27.629 0.025 1 309 49 49 LEU CD1 C 26.005 0.026 2 310 49 49 LEU CD2 C 25.140 0.016 2 311 49 49 LEU N N 130.072 0.008 1 312 50 50 ILE H H 9.398 0.003 1 313 50 50 ILE HA H 4.423 0.004 1 314 50 50 ILE HB H 1.745 0.004 1 315 50 50 ILE HG12 H 1.586 0.003 2 316 50 50 ILE HG13 H 1.122 0.002 2 317 50 50 ILE HG2 H 0.873 0.003 1 318 50 50 ILE HD1 H 0.844 0.005 1 319 50 50 ILE CA C 60.888 0.069 1 320 50 50 ILE CB C 41.352 0.025 1 321 50 50 ILE CG1 C 27.365 0.037 1 322 50 50 ILE CG2 C 17.333 0.021 1 323 50 50 ILE CD1 C 12.956 0.008 1 324 50 50 ILE N N 129.618 0.01 1 325 51 51 THR H H 8.475 0.004 1 326 51 51 THR HA H 5.061 0.003 1 327 51 51 THR HB H 4.237 0.004 1 328 51 51 THR HG2 H 1.131 0.002 1 329 51 51 THR CA C 60.007 0.065 1 330 51 51 THR CB C 69.496 0.008 1 331 51 51 THR CG2 C 21.958 0.016 1 332 51 51 THR N N 118.819 0.007 1 333 52 52 VAL H H 8.812 0.005 1 334 52 52 VAL HA H 4.696 0.001 1 335 52 52 VAL HB H 2.144 0.004 1 336 52 52 VAL HG1 H 0.799 0.003 2 337 52 52 VAL HG2 H 0.678 0.005 2 338 52 52 VAL CA C 59.253 0.066 1 339 52 52 VAL CB C 35.701 0.045 1 340 52 52 VAL CG1 C 23.134 0.015 2 341 52 52 VAL CG2 C 19.179 0.008 2 342 52 52 VAL N N 116.707 0.005 1 343 53 53 GLY H H 8.726 0.002 1 344 53 53 GLY HA2 H 4.336 0.004 2 345 53 53 GLY HA3 H 3.718 0.005 2 346 53 53 GLY CA C 45.242 0.045 1 347 53 53 GLY N N 105.403 0.009 1 348 54 54 ASP H H 7.353 0.003 1 349 54 54 ASP HA H 4.617 0.003 1 350 54 54 ASP HB2 H 3.011 0.006 2 351 54 54 ASP HB3 H 2.935 0.005 2 352 54 54 ASP CA C 53.329 0.039 1 353 54 54 ASP CB C 42.609 0.014 1 354 54 54 ASP N N 114.912 0.008 1 355 55 55 GLU H H 8.874 0.005 1 356 55 55 GLU HA H 3.870 0.006 1 357 55 55 GLU HB2 H 2.111 0.005 1 358 55 55 GLU HG2 H 2.276 0.003 1 359 55 55 GLU CA C 60.136 0.002 1 360 55 55 GLU CB C 30.133 0.025 1 361 55 55 GLU CG C 37.318 0.021 1 362 55 55 GLU N N 119.051 0.002 1 363 56 56 GLU H H 8.392 0.002 1 364 56 56 GLU HA H 4.094 0.004 1 365 56 56 GLU HB2 H 2.137 0.001 2 366 56 56 GLU HB3 H 2.082 0.001 2 367 56 56 GLU HG2 H 2.314 0.003 1 368 56 56 GLU CA C 59.316 0.04 1 369 56 56 GLU CB C 28.755 0.047 1 370 56 56 GLU CG C 36.195 0.032 1 371 56 56 GLU N N 121.662 0.01 1 372 57 57 GLU H H 8.863 0.001 1 373 57 57 GLU HA H 3.989 0.002 1 374 57 57 GLU HB2 H 2.112 0.006 1 375 57 57 GLU HG2 H 2.620 0.002 2 376 57 57 GLU HG3 H 2.366 0.006 2 377 57 57 GLU CA C 58.861 0.015 1 378 57 57 GLU CB C 30.211 0.014 1 379 57 57 GLU CG C 36.792 0.027 1 380 57 57 GLU N N 120.859 0.01 1 381 58 58 LEU H H 8.112 0.002 1 382 58 58 LEU HA H 3.990 0.003 1 383 58 58 LEU HB2 H 2.237 0.004 2 384 58 58 LEU HB3 H 1.502 0.005 2 385 58 58 LEU HG H 1.515 0.004 1 386 58 58 LEU HD1 H 0.960 0.004 2 387 58 58 LEU HD2 H 0.839 0.007 2 388 58 58 LEU CA C 58.852 0.019 1 389 58 58 LEU CB C 41.369 0.017 1 390 58 58 LEU CG C 27.030 0.04 1 391 58 58 LEU CD1 C 26.622 0.053 2 392 58 58 LEU CD2 C 23.749 0.003 2 393 58 58 LEU N N 120.699 0.015 1 394 59 59 LYS H H 7.665 0.002 1 395 59 59 LYS HA H 3.451 0.001 1 396 59 59 LYS HB2 H 1.396 0.003 2 397 59 59 LYS HB3 H 1.593 0.002 2 398 59 59 LYS HG2 H 1.038 0.002 2 399 59 59 LYS HG3 H 0.696 0.004 2 400 59 59 LYS HD2 H 1.433 0.006 2 401 59 59 LYS HD3 H 1.482 0.004 2 402 59 59 LYS HE2 H 2.674 0.005 2 403 59 59 LYS HE3 H 2.653 0.008 2 404 59 59 LYS CA C 60.581 0.049 1 405 59 59 LYS CB C 32.036 0.03 1 406 59 59 LYS CG C 25.367 0.022 1 407 59 59 LYS CD C 29.840 0.025 1 408 59 59 LYS CE C 41.802 0.034 1 409 59 59 LYS N N 118.010 0.01 1 410 60 60 LYS H H 7.380 0.003 1 411 60 60 LYS HA H 3.897 0.003 1 412 60 60 LYS HB2 H 1.841 0.007 2 413 60 60 LYS HB3 H 1.872 0.009 2 414 60 60 LYS HG2 H 1.407 0.004 2 415 60 60 LYS HG3 H 1.605 0.003 2 416 60 60 LYS HD2 H 1.679 0.007 1 417 60 60 LYS HE2 H 2.956 0.004 1 418 60 60 LYS CA C 59.550 0.044 1 419 60 60 LYS CB C 32.585 0.021 1 420 60 60 LYS CG C 25.685 0.037 1 421 60 60 LYS CD C 29.500 0.011 1 422 60 60 LYS CE C 42.030 0.002 1 423 60 60 LYS N N 116.958 0.013 1 424 61 61 ALA H H 8.355 0.006 1 425 61 61 ALA HA H 4.111 0.009 1 426 61 61 ALA HB H 1.453 0.007 1 427 61 61 ALA CA C 55.058 0.101 1 428 61 61 ALA CB C 19.190 0.028 1 429 61 61 ALA N N 123.549 0.025 1 430 62 62 ILE H H 8.140 0.003 1 431 62 62 ILE HA H 3.232 0.006 1 432 62 62 ILE HB H 1.757 0.005 1 433 62 62 ILE HG12 H 1.868 0.005 2 434 62 62 ILE HG13 H 0.502 0.007 2 435 62 62 ILE HG2 H 0.755 0.008 1 436 62 62 ILE HD1 H 0.813 0.002 1 437 62 62 ILE CA C 66.099 0.014 1 438 62 62 ILE CB C 38.262 0.032 1 439 62 62 ILE CG1 C 29.782 0.031 1 440 62 62 ILE CG2 C 19.042 0.016 1 441 62 62 ILE CD1 C 16.068 0.006 1 442 62 62 ILE N N 119.719 0.021 1 443 63 63 LYS H H 7.162 0.004 1 444 63 63 LYS HA H 4.114 0.01 1 445 63 63 LYS HB2 H 1.916 0.006 1 446 63 63 LYS HG2 H 1.610 0.006 1 447 63 63 LYS HD2 H 1.748 0.002 1 448 63 63 LYS HE2 H 2.964 0.009 1 449 63 63 LYS CA C 58.948 0.03 1 450 63 63 LYS CB C 32.067 0.026 1 451 63 63 LYS CG C 25.168 0.037 1 452 63 63 LYS CD C 29.044 0.005 1 453 63 63 LYS CE C 42.188 0.002 1 454 63 63 LYS N N 117.565 0.018 1 455 64 64 LYS H H 8.050 0.002 1 456 64 64 LYS HA H 4.061 0.004 1 457 64 64 LYS HB2 H 1.896 0.006 1 458 64 64 LYS HG2 H 1.374 0.001 2 459 64 64 LYS HG3 H 1.533 0.007 2 460 64 64 LYS HD2 H 1.704 0.003 1 461 64 64 LYS HE2 H 2.942 0.005 1 462 64 64 LYS CA C 59.040 0.061 1 463 64 64 LYS CB C 32.094 0.001 1 464 64 64 LYS CG C 24.819 0.015 1 465 64 64 LYS CD C 29.486 0.035 1 466 64 64 LYS CE C 42.099 0.001 1 467 64 64 LYS N N 119.994 0.094 1 468 65 65 ALA H H 8.082 0.003 1 469 65 65 ALA HA H 3.365 0.002 1 470 65 65 ALA HB H 0.382 0.003 1 471 65 65 ALA CA C 54.966 0.044 1 472 65 65 ALA CB C 16.279 0.05 1 473 65 65 ALA N N 122.073 0.01 1 474 66 66 ASP H H 7.876 0.002 1 475 66 66 ASP HA H 4.257 0.003 1 476 66 66 ASP HB2 H 2.665 0.004 2 477 66 66 ASP HB3 H 2.852 0.006 2 478 66 66 ASP CA C 57.522 0.043 1 479 66 66 ASP CB C 42.673 0.022 1 480 66 66 ASP N N 117.262 0.018 1 481 67 67 ASP H H 8.149 0.004 1 482 67 67 ASP HA H 4.407 0.004 1 483 67 67 ASP HB2 H 2.904 0.004 2 484 67 67 ASP HB3 H 2.705 0.005 2 485 67 67 ASP CA C 57.583 0.03 1 486 67 67 ASP CB C 41.159 0.044 1 487 67 67 ASP N N 117.843 0.015 1 488 68 68 ILE H H 8.430 0.005 1 489 68 68 ILE HA H 3.686 0.002 1 490 68 68 ILE HB H 2.167 0.002 1 491 68 68 ILE HG12 H 1.137 0.001 2 492 68 68 ILE HG13 H 1.944 0.006 2 493 68 68 ILE HG2 H 1.083 0.004 1 494 68 68 ILE HD1 H 0.958 0.002 1 495 68 68 ILE CA C 65.682 0.04 1 496 68 68 ILE CB C 37.934 0.017 1 497 68 68 ILE CG1 C 29.412 0.033 1 498 68 68 ILE CG2 C 17.271 0.01 1 499 68 68 ILE CD1 C 13.854 0.01 1 500 68 68 ILE N N 122.034 0.032 1 501 69 69 ALA H H 8.469 0.007 1 502 69 69 ALA HA H 4.123 0.004 1 503 69 69 ALA HB H 1.636 0.005 1 504 69 69 ALA CA C 55.678 0.049 1 505 69 69 ALA CB C 18.352 0.021 1 506 69 69 ALA N N 122.115 0.016 1 507 70 70 LYS H H 8.117 0.003 1 508 70 70 LYS HA H 4.180 0.008 1 509 70 70 LYS HB2 H 1.996 0.008 2 510 70 70 LYS HB3 H 1.950 0.001 2 511 70 70 LYS HG2 H 1.503 0.005 2 512 70 70 LYS HG3 H 1.728 0.002 2 513 70 70 LYS HD2 H 1.729 0.001 2 514 70 70 LYS HD3 H 1.671 0.0 2 515 70 70 LYS HE2 H 3.022 0.003 1 516 70 70 LYS CA C 59.450 0.065 1 517 70 70 LYS CB C 32.754 0.041 1 518 70 70 LYS CG C 26.176 0.044 1 519 70 70 LYS CD C 29.101 0.002 1 520 70 70 LYS CE C 42.427 0.001 1 521 70 70 LYS N N 117.473 0.026 1 522 71 71 LYS H H 8.231 0.003 1 523 71 71 LYS HA H 4.174 0.001 1 524 71 71 LYS HB2 H 1.993 0.011 1 525 71 71 LYS HG2 H 1.528 0.005 2 526 71 71 LYS HG3 H 1.628 0.004 2 527 71 71 LYS HD2 H 1.686 0.0 1 528 71 71 LYS HE2 H 3.005 0.007 1 529 71 71 LYS CA C 58.309 0.048 1 530 71 71 LYS CB C 32.572 0.037 1 531 71 71 LYS CG C 25.660 0.031 1 532 71 71 LYS CD C 29.164 0.001 1 533 71 71 LYS CE C 42.159 0.001 1 534 71 71 LYS N N 120.621 0.012 1 535 72 72 GLN H H 7.814 0.002 1 536 72 72 GLN HA H 4.409 0.002 1 537 72 72 GLN HB2 H 2.257 0.004 2 538 72 72 GLN HB3 H 2.112 0.004 2 539 72 72 GLN HG2 H 2.503 0.002 1 540 72 72 GLN HE21 H 7.320 0.001 1 541 72 72 GLN HE22 H 6.791 0.001 1 542 72 72 GLN CA C 55.399 0.038 1 543 72 72 GLN CB C 28.583 0.033 1 544 72 72 GLN CG C 33.931 0.022 1 545 72 72 GLN N N 116.474 0.011 1 546 72 72 GLN NE2 N 110.996 0.012 1 547 73 73 ASN H H 8.133 0.006 1 548 73 73 ASN HA H 4.515 0.005 1 549 73 73 ASN HB2 H 3.050 0.002 2 550 73 73 ASN HB3 H 2.806 0.001 2 551 73 73 ASN HD21 H 7.537 0.001 1 552 73 73 ASN HD22 H 6.862 0.001 1 553 73 73 ASN CA C 54.144 0.035 1 554 73 73 ASN CB C 37.746 0.028 1 555 73 73 ASN N N 116.816 0.051 1 556 73 73 ASN ND2 N 112.298 0.007 1 557 74 74 SER H H 8.092 0.003 1 558 74 74 SER HA H 4.460 0.003 1 559 74 74 SER HB2 H 3.940 0.006 2 560 74 74 SER HB3 H 3.851 0.005 2 561 74 74 SER CA C 58.346 0.005 1 562 74 74 SER CB C 63.432 0.045 1 563 74 74 SER N N 113.215 0.02 1 564 75 75 SER H H 8.529 0.002 1 565 75 75 SER HA H 4.484 0.004 1 566 75 75 SER HB2 H 3.883 0.004 2 567 75 75 SER HB3 H 3.959 0.006 2 568 75 75 SER CA C 59.265 0.041 1 569 75 75 SER CB C 63.956 0.042 1 570 75 75 SER N N 119.334 0.073 1 571 76 76 GLU H H 8.032 0.002 1 572 76 76 GLU HA H 4.543 0.002 1 573 76 76 GLU HB2 H 2.100 0.002 2 574 76 76 GLU HB3 H 1.963 0.002 2 575 76 76 GLU HG2 H 2.229 0.005 2 576 76 76 GLU HG3 H 2.248 0.006 2 577 76 76 GLU CA C 55.895 0.051 1 578 76 76 GLU CB C 31.687 0.029 1 579 76 76 GLU CG C 36.528 0.039 1 580 76 76 GLU N N 120.621 0.012 1 581 77 77 ALA H H 8.435 0.002 1 582 77 77 ALA HA H 5.375 0.005 1 583 77 77 ALA HB H 1.451 0.003 1 584 77 77 ALA CA C 51.418 0.098 1 585 77 77 ALA CB C 22.064 0.022 1 586 77 77 ALA N N 124.412 0.005 1 587 78 78 LYS H H 8.344 0.003 1 588 78 78 LYS HA H 5.207 0.002 1 589 78 78 LYS HB2 H 2.014 0.006 2 590 78 78 LYS HB3 H 1.821 0.005 2 591 78 78 LYS HG2 H 1.515 0.004 2 592 78 78 LYS HG3 H 1.411 0.005 2 593 78 78 LYS HD2 H 1.603 0.006 2 594 78 78 LYS HD3 H 1.507 0.004 2 595 78 78 LYS HE2 H 2.793 0.003 1 596 78 78 LYS CA C 55.556 0.064 1 597 78 78 LYS CB C 37.620 0.023 1 598 78 78 LYS CG C 25.428 0.037 1 599 78 78 LYS CD C 29.835 0.025 1 600 78 78 LYS CE C 42.221 0.016 1 601 78 78 LYS N N 118.131 0.013 1 602 79 79 ILE H H 9.254 0.003 1 603 79 79 ILE HA H 4.866 0.003 1 604 79 79 ILE HB H 1.770 0.005 1 605 79 79 ILE HG12 H 1.440 0.007 2 606 79 79 ILE HG13 H 0.680 0.005 2 607 79 79 ILE HG2 H 0.704 0.004 1 608 79 79 ILE HD1 H 0.557 0.003 1 609 79 79 ILE CA C 60.811 0.049 1 610 79 79 ILE CB C 41.376 0.028 1 611 79 79 ILE CG1 C 27.657 0.01 1 612 79 79 ILE CG2 C 18.086 0.02 1 613 79 79 ILE CD1 C 15.045 0.025 1 614 79 79 ILE N N 122.647 0.007 1 615 80 80 LEU H H 8.837 0.006 1 616 80 80 LEU HA H 4.670 0.002 1 617 80 80 LEU HB2 H 1.208 0.007 2 618 80 80 LEU HB3 H -0.427 0.004 2 619 80 80 LEU HG H 0.989 0.008 1 620 80 80 LEU HD1 H 0.483 0.004 2 621 80 80 LEU HD2 H 0.395 0.003 2 622 80 80 LEU CA C 53.256 0.012 1 623 80 80 LEU CB C 42.072 0.039 1 624 80 80 LEU CG C 27.016 0.002 1 625 80 80 LEU CD1 C 26.508 0.031 2 626 80 80 LEU CD2 C 22.332 0.009 2 627 80 80 LEU N N 131.241 0.01 1 628 81 81 ILE H H 9.297 0.007 1 629 81 81 ILE HA H 4.927 0.003 1 630 81 81 ILE HB H 1.791 0.003 1 631 81 81 ILE HG12 H 1.574 0.004 2 632 81 81 ILE HG13 H 0.881 0.008 2 633 81 81 ILE HG2 H 0.744 0.006 1 634 81 81 ILE HD1 H 0.719 0.004 1 635 81 81 ILE CA C 59.850 0.028 1 636 81 81 ILE CB C 39.140 0.039 1 637 81 81 ILE CG1 C 28.243 0.012 1 638 81 81 ILE CG2 C 17.673 0.018 1 639 81 81 ILE CD1 C 15.832 0.009 1 640 81 81 ILE N N 127.208 0.022 1 641 82 82 LEU H H 8.926 0.002 1 642 82 82 LEU HA H 5.354 0.002 1 643 82 82 LEU HB2 H 1.816 0.005 2 644 82 82 LEU HB3 H 1.123 0.004 2 645 82 82 LEU HG H 1.491 0.005 1 646 82 82 LEU HD1 H 0.785 0.003 2 647 82 82 LEU HD2 H 0.791 0.002 2 648 82 82 LEU CA C 52.503 0.058 1 649 82 82 LEU CB C 42.982 0.042 1 650 82 82 LEU CG C 26.612 0.002 1 651 82 82 LEU CD1 C 25.795 0.018 2 652 82 82 LEU CD2 C 24.099 0.029 2 653 82 82 LEU N N 125.448 0.01 1 654 83 83 LEU H H 8.277 0.002 1 655 83 83 LEU HA H 5.020 0.004 1 656 83 83 LEU HB2 H 1.764 0.005 1 657 83 83 LEU HG H 1.596 0.003 1 658 83 83 LEU HD1 H 0.805 0.001 2 659 83 83 LEU HD2 H 0.878 0.007 2 660 83 83 LEU CA C 52.849 0.064 1 661 83 83 LEU CB C 45.202 0.023 1 662 83 83 LEU CG C 27.252 0.002 1 663 83 83 LEU CD1 C 27.044 0.03 2 664 83 83 LEU CD2 C 25.091 0.014 2 665 83 83 LEU N N 119.853 0.036 1 666 84 84 GLU H H 9.097 0.002 1 667 84 84 GLU HA H 4.962 0.002 1 668 84 84 GLU HB2 H 2.302 0.006 2 669 84 84 GLU HB3 H 2.047 0.004 2 670 84 84 GLU HG2 H 2.412 0.003 2 671 84 84 GLU HG3 H 2.255 0.003 2 672 84 84 GLU CA C 56.326 0.035 1 673 84 84 GLU CB C 30.837 0.025 1 674 84 84 GLU CG C 36.914 0.027 1 675 84 84 GLU N N 119.027 0.009 1 676 85 85 LYS H H 7.151 0.002 1 677 85 85 LYS HA H 4.829 0.004 1 678 85 85 LYS HB2 H 1.804 0.005 2 679 85 85 LYS HB3 H 1.654 0.003 2 680 85 85 LYS HG2 H 1.343 0.003 1 681 85 85 LYS HD2 H 1.623 0.001 1 682 85 85 LYS HE2 H 2.883 0.0 1 683 85 85 LYS CA C 53.112 0.1 1 684 85 85 LYS CB C 33.590 0.031 1 685 85 85 LYS CG C 24.015 0.05 1 686 85 85 LYS CD C 29.326 0.034 1 687 85 85 LYS CE C 42.143 0.001 1 688 85 85 LYS N N 117.187 0.02 1 689 86 86 PRO HA H 4.467 0.002 1 690 86 86 PRO HB2 H 2.304 0.003 2 691 86 86 PRO HB3 H 1.831 0.004 2 692 86 86 PRO HG2 H 2.060 0.006 2 693 86 86 PRO HG3 H 1.981 0.003 2 694 86 86 PRO HD2 H 3.829 0.005 2 695 86 86 PRO HD3 H 3.610 0.004 2 696 86 86 PRO CA C 62.738 0.021 1 697 86 86 PRO CB C 32.125 0.036 1 698 86 86 PRO CG C 27.485 0.032 1 699 86 86 PRO CD C 50.755 0.026 1 700 87 87 VAL H H 8.186 0.003 1 701 87 87 VAL HA H 4.488 0.003 1 702 87 87 VAL HB H 2.021 0.007 1 703 87 87 VAL HG1 H 0.615 0.003 2 704 87 87 VAL HG2 H 0.770 0.005 2 705 87 87 VAL CA C 59.492 0.047 1 706 87 87 VAL CB C 35.124 0.016 1 707 87 87 VAL CG1 C 22.150 0.018 2 708 87 87 VAL CG2 C 19.162 0.006 2 709 87 87 VAL N N 116.323 0.01 1 710 88 88 SER H H 8.368 0.004 1 711 88 88 SER HA H 4.860 0.005 1 712 88 88 SER HB2 H 4.382 0.002 2 713 88 88 SER HB3 H 3.995 0.002 2 714 88 88 SER CA C 56.257 0.072 1 715 88 88 SER CB C 63.551 0.035 1 716 88 88 SER N N 119.709 0.018 1 717 89 89 PRO HA H 4.469 0.003 1 718 89 89 PRO HB2 H 1.963 0.004 2 719 89 89 PRO HB3 H 2.464 0.001 2 720 89 89 PRO HG2 H 2.219 0.003 2 721 89 89 PRO HG3 H 2.109 0.003 2 722 89 89 PRO HD2 H 3.954 0.003 1 723 89 89 PRO CA C 65.345 0.015 1 724 89 89 PRO CB C 31.873 0.024 1 725 89 89 PRO CG C 28.003 0.042 1 726 89 89 PRO CD C 50.702 0.023 1 727 90 90 GLU H H 8.471 0.001 1 728 90 90 GLU HA H 4.053 0.006 1 729 90 90 GLU HB2 H 2.071 0.008 2 730 90 90 GLU HB3 H 2.028 0.007 2 731 90 90 GLU HG2 H 2.389 0.01 2 732 90 90 GLU HG3 H 2.300 0.003 2 733 90 90 GLU CA C 59.432 0.035 1 734 90 90 GLU CB C 28.988 0.025 1 735 90 90 GLU CG C 36.903 0.03 1 736 90 90 GLU N N 116.152 0.015 1 737 91 91 TYR H H 8.052 0.002 1 738 91 91 TYR HA H 4.218 0.002 1 739 91 91 TYR HB2 H 3.208 0.003 2 740 91 91 TYR HB3 H 3.091 0.003 2 741 91 91 TYR HD1 H 6.979 0.002 1 742 91 91 TYR HD2 H 6.979 0.002 1 743 91 91 TYR CA C 61.248 0.04 1 744 91 91 TYR CB C 38.793 0.026 1 745 91 91 TYR N N 123.967 0.007 1 746 92 92 GLU H H 8.140 0.003 1 747 92 92 GLU HA H 3.606 0.002 1 748 92 92 GLU HB2 H 2.161 0.008 2 749 92 92 GLU HB3 H 2.086 0.005 2 750 92 92 GLU HG2 H 2.168 0.003 2 751 92 92 GLU HG3 H 2.085 0.003 2 752 92 92 GLU CA C 60.553 0.036 1 753 92 92 GLU CB C 30.223 0.027 1 754 92 92 GLU CG C 37.306 0.025 1 755 92 92 GLU N N 118.158 0.027 1 756 93 93 LYS H H 7.579 0.004 1 757 93 93 LYS HA H 4.050 0.006 1 758 93 93 LYS HB2 H 1.879 0.005 2 759 93 93 LYS HB3 H 1.833 0.001 2 760 93 93 LYS HG2 H 1.599 0.003 2 761 93 93 LYS HG3 H 1.481 0.004 2 762 93 93 LYS HD2 H 1.659 0.0 2 763 93 93 LYS HD3 H 1.705 0.0 2 764 93 93 LYS HE2 H 2.970 0.001 1 765 93 93 LYS CA C 58.891 0.031 1 766 93 93 LYS CB C 32.251 0.037 1 767 93 93 LYS CG C 25.326 0.028 1 768 93 93 LYS CD C 29.201 0.001 1 769 93 93 LYS CE C 42.053 0.001 1 770 93 93 LYS N N 116.460 0.01 1 771 94 94 LYS H H 7.651 0.004 1 772 94 94 LYS HA H 3.874 0.004 1 773 94 94 LYS HB2 H 1.871 0.003 1 774 94 94 LYS HG2 H 1.510 0.003 2 775 94 94 LYS HG3 H 1.268 0.003 2 776 94 94 LYS HD2 H 1.656 0.006 1 777 94 94 LYS HE2 H 2.942 0.003 1 778 94 94 LYS CA C 59.383 0.064 1 779 94 94 LYS CB C 31.980 0.041 1 780 94 94 LYS CG C 25.149 0.021 1 781 94 94 LYS CD C 29.632 0.018 1 782 94 94 LYS CE C 41.980 0.0 1 783 94 94 LYS N N 120.364 0.013 1 784 95 95 LEU H H 7.553 0.003 1 785 95 95 LEU HA H 3.990 0.003 1 786 95 95 LEU HB2 H 1.686 0.002 2 787 95 95 LEU HB3 H 1.119 0.004 2 788 95 95 LEU HG H 1.352 0.005 1 789 95 95 LEU HD1 H 0.613 0.005 2 790 95 95 LEU HD2 H 0.552 0.006 2 791 95 95 LEU CA C 57.019 0.03 1 792 95 95 LEU CB C 41.121 0.036 1 793 95 95 LEU CG C 26.026 0.012 1 794 95 95 LEU CD1 C 26.258 0.04 2 795 95 95 LEU CD2 C 21.356 0.016 2 796 95 95 LEU N N 116.731 0.022 1 797 96 96 GLN H H 7.756 0.003 1 798 96 96 GLN HA H 4.007 0.005 1 799 96 96 GLN HB2 H 2.176 0.006 2 800 96 96 GLN HB3 H 2.243 0.002 2 801 96 96 GLN HG2 H 2.591 0.004 2 802 96 96 GLN HG3 H 2.402 0.004 2 803 96 96 GLN CA C 56.899 0.053 1 804 96 96 GLN CB C 28.784 0.082 1 805 96 96 GLN CG C 34.479 0.015 1 806 96 96 GLN N N 115.539 0.01 1 807 97 97 LYS H H 7.289 0.003 1 808 97 97 LYS HA H 4.117 0.002 1 809 97 97 LYS HB2 H 1.650 0.003 1 810 97 97 LYS HG2 H 1.360 0.004 1 811 97 97 LYS HD2 H 1.579 0.007 1 812 97 97 LYS HE2 H 2.878 0.002 1 813 97 97 LYS CA C 57.508 0.051 1 814 97 97 LYS CB C 31.909 0.058 1 815 97 97 LYS CG C 24.602 0.046 1 816 97 97 LYS CD C 28.996 0.033 1 817 97 97 LYS CE C 42.076 0.034 1 818 97 97 LYS N N 115.995 0.015 1 819 98 98 TYR H H 7.353 0.004 1 820 98 98 TYR HA H 4.352 0.002 1 821 98 98 TYR HB2 H 3.199 0.002 2 822 98 98 TYR HB3 H 2.934 0.004 2 823 98 98 TYR HD1 H 7.192 0.005 1 824 98 98 TYR HD2 H 7.192 0.005 1 825 98 98 TYR CA C 58.703 0.062 1 826 98 98 TYR CB C 38.751 0.049 1 827 98 98 TYR N N 116.128 0.022 1 828 99 99 ALA H H 7.586 0.002 1 829 99 99 ALA HA H 4.516 0.003 1 830 99 99 ALA HB H 1.130 0.006 1 831 99 99 ALA CA C 50.916 0.048 1 832 99 99 ALA CB C 22.949 0.03 1 833 99 99 ALA N N 119.660 0.01 1 834 100 100 ASP H H 9.376 0.001 1 835 100 100 ASP HA H 4.635 0.002 1 836 100 100 ASP HB2 H 2.717 0.002 2 837 100 100 ASP HB3 H 2.594 0.002 2 838 100 100 ASP CA C 55.543 0.073 1 839 100 100 ASP CB C 41.322 0.023 1 840 100 100 ASP N N 120.743 0.007 1 841 101 101 ALA H H 7.996 0.002 1 842 101 101 ALA HA H 4.263 0.003 1 843 101 101 ALA HB H 1.175 0.006 1 844 101 101 ALA CA C 51.744 0.071 1 845 101 101 ALA CB C 19.552 0.051 1 846 101 101 ALA N N 123.480 0.006 1 847 102 102 GLU H H 7.818 0.003 1 848 102 102 GLU HA H 4.290 0.004 1 849 102 102 GLU HB2 H 2.155 0.004 2 850 102 102 GLU HB3 H 2.067 0.003 2 851 102 102 GLU HG2 H 2.426 0.007 2 852 102 102 GLU HG3 H 2.098 0.003 2 853 102 102 GLU CA C 57.412 0.075 1 854 102 102 GLU CB C 30.794 0.028 1 855 102 102 GLU CG C 36.526 0.059 1 856 102 102 GLU N N 120.787 0.008 1 857 103 103 VAL H H 8.741 0.003 1 858 103 103 VAL HA H 4.871 0.003 1 859 103 103 VAL HB H 1.725 0.005 1 860 103 103 VAL HG1 H 0.837 0.006 2 861 103 103 VAL HG2 H 0.654 0.007 2 862 103 103 VAL CA C 61.201 0.089 1 863 103 103 VAL CB C 34.256 0.055 1 864 103 103 VAL CG1 C 22.109 0.028 2 865 103 103 VAL CG2 C 22.016 0.028 2 866 103 103 VAL N N 127.333 0.014 1 867 104 104 ARG H H 8.806 0.003 1 868 104 104 ARG HA H 4.778 0.003 1 869 104 104 ARG HB2 H 1.659 0.008 2 870 104 104 ARG HB3 H 1.629 0.006 2 871 104 104 ARG HG2 H 1.527 0.005 1 872 104 104 ARG HD2 H 3.158 0.003 2 873 104 104 ARG HD3 H 3.014 0.003 2 874 104 104 ARG CA C 53.858 0.067 1 875 104 104 ARG CB C 33.435 0.029 1 876 104 104 ARG CG C 26.652 0.013 1 877 104 104 ARG CD C 43.674 0.035 1 878 104 104 ARG N N 127.097 0.014 1 879 105 105 VAL H H 9.106 0.003 1 880 105 105 VAL HA H 4.948 0.003 1 881 105 105 VAL HB H 1.870 0.003 1 882 105 105 VAL HG1 H 0.843 0.006 2 883 105 105 VAL HG2 H 0.805 0.006 2 884 105 105 VAL CA C 60.729 0.036 1 885 105 105 VAL CB C 33.509 0.057 1 886 105 105 VAL CG1 C 22.266 0.033 2 887 105 105 VAL CG2 C 22.305 0.016 2 888 105 105 VAL N N 124.372 0.01 1 889 106 106 ARG H H 9.202 0.004 1 890 106 106 ARG HA H 4.493 0.003 1 891 106 106 ARG HB2 H 1.017 0.003 2 892 106 106 ARG HB3 H 0.631 0.005 2 893 106 106 ARG HG2 H 0.769 0.006 2 894 106 106 ARG HG3 H 0.496 0.006 2 895 106 106 ARG HD2 H 2.620 0.003 2 896 106 106 ARG HD3 H 1.577 0.003 2 897 106 106 ARG CA C 53.166 0.054 1 898 106 106 ARG CB C 33.291 0.02 1 899 106 106 ARG CG C 26.626 0.018 1 900 106 106 ARG CD C 42.511 0.03 1 901 106 106 ARG N N 127.375 0.012 1 902 107 107 THR H H 8.414 0.004 1 903 107 107 THR HA H 4.944 0.003 1 904 107 107 THR HB H 3.861 0.005 1 905 107 107 THR HG2 H 0.964 0.005 1 906 107 107 THR CA C 62.432 0.069 1 907 107 107 THR CB C 69.848 0.042 1 908 107 107 THR CG2 C 21.747 0.007 1 909 107 107 THR N N 118.760 0.033 1 910 108 108 VAL H H 9.105 0.002 1 911 108 108 VAL HA H 4.874 0.004 1 912 108 108 VAL HB H 2.136 0.005 1 913 108 108 VAL HG1 H 1.019 0.003 2 914 108 108 VAL HG2 H 0.926 0.007 2 915 108 108 VAL CA C 59.375 0.08 1 916 108 108 VAL CB C 35.444 0.059 1 917 108 108 VAL CG1 C 24.297 0.02 2 918 108 108 VAL CG2 C 20.580 0.03 2 919 108 108 VAL N N 120.886 0.013 1 920 109 109 THR H H 9.032 0.002 1 921 109 109 THR HA H 4.681 0.003 1 922 109 109 THR HB H 4.463 0.003 1 923 109 109 THR HG2 H 1.248 0.002 1 924 109 109 THR CA C 61.207 0.068 1 925 109 109 THR CB C 70.531 0.061 1 926 109 109 THR CG2 C 21.653 0.037 1 927 109 109 THR N N 111.923 0.019 1 928 110 110 SER H H 7.595 0.003 1 929 110 110 SER HA H 5.104 0.001 1 930 110 110 SER HB2 H 3.993 0.005 2 931 110 110 SER HB3 H 4.215 0.003 2 932 110 110 SER CA C 56.284 0.044 1 933 110 110 SER CB C 64.221 0.047 1 934 110 110 SER N N 114.295 0.007 1 935 111 111 PRO HA H 4.167 0.002 1 936 111 111 PRO HB2 H 2.120 0.006 2 937 111 111 PRO HB3 H 2.178 0.007 2 938 111 111 PRO HG2 H 2.201 0.005 2 939 111 111 PRO HG3 H 1.734 0.005 2 940 111 111 PRO HD2 H 3.963 0.007 2 941 111 111 PRO HD3 H 4.012 0.003 2 942 111 111 PRO CA C 65.392 0.021 1 943 111 111 PRO CB C 31.968 0.027 1 944 111 111 PRO CG C 27.977 0.018 1 945 111 111 PRO CD C 50.798 0.015 1 946 112 112 ASP H H 8.070 0.003 1 947 112 112 ASP HA H 4.273 0.005 1 948 112 112 ASP HB2 H 2.525 0.003 1 949 112 112 ASP CA C 57.498 0.047 1 950 112 112 ASP CB C 40.559 0.064 1 951 112 112 ASP N N 115.357 0.011 1 952 113 113 GLU H H 7.739 0.003 1 953 113 113 GLU HA H 3.740 0.004 1 954 113 113 GLU HB2 H 2.075 0.005 2 955 113 113 GLU HB3 H 2.013 0.007 2 956 113 113 GLU HG2 H 2.175 0.005 2 957 113 113 GLU HG3 H 2.037 0.006 2 958 113 113 GLU CA C 59.056 0.066 1 959 113 113 GLU CB C 30.337 0.056 1 960 113 113 GLU CG C 37.303 0.023 1 961 113 113 GLU N N 120.468 0.016 1 962 114 114 ALA H H 7.473 0.004 1 963 114 114 ALA HA H 3.985 0.002 1 964 114 114 ALA HB H 1.399 0.006 1 965 114 114 ALA CA C 55.872 0.055 1 966 114 114 ALA CB C 17.577 0.031 1 967 114 114 ALA N N 119.260 0.013 1 968 115 115 LYS H H 7.995 0.004 1 969 115 115 LYS HA H 3.717 0.006 1 970 115 115 LYS HB2 H 1.874 0.007 1 971 115 115 LYS HG2 H 1.341 0.003 2 972 115 115 LYS HG3 H 1.626 0.002 2 973 115 115 LYS HD2 H 1.750 0.003 1 974 115 115 LYS HE2 H 2.859 0.001 2 975 115 115 LYS HE3 H 2.964 0.005 2 976 115 115 LYS CA C 60.715 0.042 1 977 115 115 LYS CB C 32.302 0.034 1 978 115 115 LYS CG C 25.345 0.006 1 979 115 115 LYS CD C 29.690 0.015 1 980 115 115 LYS CE C 41.976 0.01 1 981 115 115 LYS N N 115.093 0.014 1 982 116 116 ARG H H 7.516 0.005 1 983 116 116 ARG HA H 3.916 0.007 1 984 116 116 ARG HB2 H 1.566 0.003 2 985 116 116 ARG HB3 H 1.701 0.004 2 986 116 116 ARG HG2 H 1.513 0.005 2 987 116 116 ARG HG3 H 1.178 0.003 2 988 116 116 ARG HD2 H 2.707 0.004 2 989 116 116 ARG HD3 H 2.549 0.004 2 990 116 116 ARG CA C 59.729 0.024 1 991 116 116 ARG CB C 29.531 0.025 1 992 116 116 ARG CG C 27.113 0.04 1 993 116 116 ARG CD C 43.352 0.023 1 994 116 116 ARG N N 119.110 0.006 1 995 117 117 TRP H H 8.171 0.003 1 996 117 117 TRP HA H 4.844 0.006 1 997 117 117 TRP HB2 H 3.249 0.004 2 998 117 117 TRP HB3 H 3.150 0.004 2 999 117 117 TRP HD1 H 6.855 0.003 1 1000 117 117 TRP HE1 H 10.140 0.002 1 1001 117 117 TRP HE3 H 7.595 . 1 1002 117 117 TRP HZ2 H 7.310 . 1 1003 117 117 TRP CA C 59.047 0.061 1 1004 117 117 TRP CB C 30.610 0.051 1 1005 117 117 TRP N N 118.031 0.019 1 1006 117 117 TRP NE1 N 127.776 0.013 1 1007 118 118 ILE H H 8.351 0.004 1 1008 118 118 ILE HA H 3.553 0.003 1 1009 118 118 ILE HB H 1.833 0.004 1 1010 118 118 ILE HG12 H 2.083 0.004 2 1011 118 118 ILE HG13 H 0.764 0.014 2 1012 118 118 ILE HG2 H 0.806 0.004 1 1013 118 118 ILE HD1 H 0.795 0.004 1 1014 118 118 ILE CA C 66.381 0.01 1 1015 118 118 ILE CB C 38.008 0.047 1 1016 118 118 ILE CG1 C 30.560 0.043 1 1017 118 118 ILE CG2 C 17.843 0.039 1 1018 118 118 ILE CD1 C 13.974 0.044 1 1019 118 118 ILE N N 119.529 0.013 1 1020 119 119 LYS H H 8.425 0.004 1 1021 119 119 LYS HA H 3.879 0.006 1 1022 119 119 LYS HB2 H 2.016 0.001 2 1023 119 119 LYS HB3 H 1.921 0.002 2 1024 119 119 LYS HG2 H 1.412 0.003 2 1025 119 119 LYS HG3 H 1.336 0.007 2 1026 119 119 LYS HD2 H 1.638 0.0 1 1027 119 119 LYS HE2 H 2.964 0.002 1 1028 119 119 LYS CA C 60.181 0.045 1 1029 119 119 LYS CB C 32.622 0.025 1 1030 119 119 LYS CG C 24.804 0.037 1 1031 119 119 LYS CD C 29.610 0.001 1 1032 119 119 LYS CE C 42.135 0.051 1 1033 119 119 LYS N N 122.144 0.028 1 1034 120 120 GLU H H 8.317 0.003 1 1035 120 120 GLU HA H 4.047 0.007 1 1036 120 120 GLU HB2 H 2.185 0.01 2 1037 120 120 GLU HB3 H 2.238 0.008 2 1038 120 120 GLU HG2 H 2.294 0.003 2 1039 120 120 GLU HG3 H 2.549 0.001 2 1040 120 120 GLU CA C 59.594 0.094 1 1041 120 120 GLU CB C 30.028 0.037 1 1042 120 120 GLU CG C 36.904 0.053 1 1043 120 120 GLU N N 117.940 0.011 1 1044 121 121 PHE H H 8.143 0.003 1 1045 121 121 PHE HA H 4.528 0.003 1 1046 121 121 PHE HB2 H 3.485 0.006 2 1047 121 121 PHE HB3 H 3.191 0.004 2 1048 121 121 PHE HD1 H 7.128 0.006 1 1049 121 121 PHE HD2 H 7.128 0.006 1 1050 121 121 PHE CA C 59.563 0.063 1 1051 121 121 PHE CB C 41.002 0.02 1 1052 121 121 PHE N N 119.262 0.049 1 1053 122 122 SER H H 8.062 0.002 1 1054 122 122 SER HA H 3.998 0.006 1 1055 122 122 SER HB2 H 3.883 0.004 2 1056 122 122 SER HB3 H 4.056 0.005 2 1057 122 122 SER CA C 60.061 0.024 1 1058 122 122 SER CB C 64.305 0.045 1 1059 122 122 SER N N 110.773 0.005 1 1060 123 123 GLU H H 7.513 0.005 1 1061 123 123 GLU HA H 4.357 0.002 1 1062 123 123 GLU HB2 H 2.148 0.003 2 1063 123 123 GLU HB3 H 1.968 0.003 2 1064 123 123 GLU HG2 H 2.237 0.002 2 1065 123 123 GLU HG3 H 2.493 0.004 2 1066 123 123 GLU CA C 56.457 0.039 1 1067 123 123 GLU CB C 30.610 0.086 1 1068 123 123 GLU CG C 36.605 0.014 1 1069 123 123 GLU N N 120.718 0.01 1 1070 124 124 GLU H H 7.408 0.004 1 1071 124 124 GLU HA H 4.007 0.002 1 1072 124 124 GLU HB2 H 2.011 0.004 2 1073 124 124 GLU HB3 H 1.982 0.001 2 1074 124 124 GLU HG2 H 2.286 0.002 2 1075 124 124 GLU HG3 H 2.407 0.003 2 1076 124 124 GLU CA C 58.904 0.019 1 1077 124 124 GLU CB C 30.665 0.032 1 1078 124 124 GLU CG C 36.987 0.026 1 1079 124 124 GLU N N 126.081 0.011 1 stop_ save_