data_30708 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; De novo designed Rossmann fold protein ROS2_36830 ; _BMRB_accession_number 30708 _BMRB_flat_file_name bmr30708.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" 612 "13C chemical shifts" 370 "15N chemical shifts" 101 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_36830 ; _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_36830' _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 13953.312 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MGLLVLIWSNDKKLIEEARK MAEKANLYLLTLETDDKKIE DILKSLGPPVKILVLLEDTK DADKVKKEIEKKARKKNLPV RIRKVTSPDEAKRWIKEFSE E ; 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 GLY 23 LEU 24 LEU 25 VAL 26 LEU 27 ILE 28 TRP 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 TYR 49 LEU 50 LEU 51 THR 52 LEU 53 GLU 54 THR 55 ASP 56 ASP 57 LYS 58 LYS 59 ILE 60 GLU 61 ASP 62 ILE 63 LEU 64 LYS 65 SER 66 LEU 67 GLY 68 PRO 69 PRO 70 VAL 71 LYS 72 ILE 73 LEU 74 VAL 75 LEU 76 LEU 77 GLU 78 ASP 79 THR 80 LYS 81 ASP 82 ALA 83 ASP 84 LYS 85 VAL 86 LYS 87 LYS 88 GLU 89 ILE 90 GLU 91 LYS 92 LYS 93 ALA 94 ARG 95 LYS 96 LYS 97 ASN 98 LEU 99 PRO 100 VAL 101 ARG 102 ILE 103 ARG 104 LYS 105 VAL 106 THR 107 SER 108 PRO 109 ASP 110 GLU 111 ALA 112 LYS 113 ARG 114 TRP 115 ILE 116 LYS 117 GLU 118 PHE 119 SER 120 GLU 121 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 ; 0.8 mM [U-99% 13C; U-99% 15N] de novo protein RO2_20, 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 0.8 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-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 14 14 LEU H H 8.059 0.006 1 2 14 14 LEU HA H 4.363 0.005 1 3 14 14 LEU HB2 H 1.618 0.001 2 4 14 14 LEU HB3 H 1.581 0.005 2 5 14 14 LEU HD1 H 0.917 0.002 2 6 14 14 LEU HD2 H 0.864 0.001 2 7 14 14 LEU CA C 55.371 0.051 1 8 14 14 LEU CB C 42.617 0.009 1 9 14 14 LEU CD1 C 24.988 0.002 2 10 14 14 LEU CD2 C 23.640 0.002 2 11 14 14 LEU N N 121.357 0.011 1 12 15 15 VAL H H 8.011 0.011 1 13 15 15 VAL HA H 4.345 0.001 1 14 15 15 VAL HB H 2.053 0.001 1 15 15 15 VAL HG1 H 0.926 0.006 2 16 15 15 VAL HG2 H 0.923 0.004 2 17 15 15 VAL CA C 59.795 0.028 1 18 15 15 VAL CB C 32.738 0.001 1 19 15 15 VAL CG2 C 21.125 0.002 1 20 15 15 VAL N N 121.464 0.09 1 21 16 16 PRO HA H 4.396 0.002 1 22 16 16 PRO HB2 H 2.273 0.007 2 23 16 16 PRO HB3 H 1.889 0.001 2 24 16 16 PRO HG2 H 2.009 0.004 2 25 16 16 PRO HG3 H 1.919 0.004 2 26 16 16 PRO HD2 H 3.769 0.015 2 27 16 16 PRO HD3 H 3.541 0.011 2 28 16 16 PRO CA C 63.155 0.011 1 29 16 16 PRO CB C 32.180 0.026 1 30 16 16 PRO CG C 27.560 0.019 1 31 16 16 PRO CD C 51.033 0.032 1 32 21 21 MET H H 8.251 0.008 1 33 21 21 MET HA H 4.438 0.002 1 34 21 21 MET HB2 H 2.033 0.003 2 35 21 21 MET HB3 H 1.954 0.007 2 36 21 21 MET HG2 H 2.441 0.003 2 37 21 21 MET HG3 H 2.323 0.003 2 38 21 21 MET CA C 55.667 0.039 1 39 21 21 MET CB C 32.742 0.055 1 40 21 21 MET CG C 31.812 0.071 1 41 21 21 MET N N 122.065 0.066 1 42 22 22 GLY H H 8.728 0.014 1 43 22 22 GLY HA2 H 4.218 0.004 2 44 22 22 GLY HA3 H 3.913 0.005 2 45 22 22 GLY CA C 45.829 0.027 1 46 22 22 GLY N N 110.349 0.018 1 47 23 23 LEU H H 7.694 0.004 1 48 23 23 LEU HA H 5.267 0.003 1 49 23 23 LEU HB2 H 1.762 0.003 2 50 23 23 LEU HB3 H 1.391 0.008 2 51 23 23 LEU HG H 1.448 0.006 1 52 23 23 LEU HD1 H 0.536 0.003 2 53 23 23 LEU HD2 H 0.632 0.008 2 54 23 23 LEU CA C 54.622 0.03 1 55 23 23 LEU CB C 44.942 0.021 1 56 23 23 LEU CG C 27.537 0.038 1 57 23 23 LEU CD1 C 24.234 0.007 2 58 23 23 LEU CD2 C 25.423 0.036 2 59 23 23 LEU N N 121.488 0.009 1 60 24 24 LEU H H 8.497 0.008 1 61 24 24 LEU HA H 5.134 0.007 1 62 24 24 LEU HB2 H 1.692 0.005 2 63 24 24 LEU HB3 H 1.444 0.003 2 64 24 24 LEU HG H 1.433 0.004 1 65 24 24 LEU HD1 H 0.858 0.005 2 66 24 24 LEU HD2 H 0.786 0.002 2 67 24 24 LEU CA C 54.374 0.03 1 68 24 24 LEU CB C 46.451 0.034 1 69 24 24 LEU CG C 27.749 0.018 1 70 24 24 LEU CD2 C 26.782 0.027 1 71 24 24 LEU N N 123.330 0.056 1 72 25 25 VAL H H 8.817 0.003 1 73 25 25 VAL HA H 5.123 0.004 1 74 25 25 VAL HB H 1.982 0.002 1 75 25 25 VAL HG1 H 1.037 0.005 2 76 25 25 VAL HG2 H 0.772 0.004 2 77 25 25 VAL CA C 60.135 0.044 1 78 25 25 VAL CB C 33.501 0.035 1 79 25 25 VAL CG1 C 22.703 0.016 2 80 25 25 VAL CG2 C 21.484 0.029 2 81 25 25 VAL N N 123.807 0.027 1 82 26 26 LEU H H 9.316 0.004 1 83 26 26 LEU HA H 5.577 0.001 1 84 26 26 LEU HB2 H 1.658 0.005 2 85 26 26 LEU HB3 H 1.334 0.002 2 86 26 26 LEU HG H 1.559 0.003 1 87 26 26 LEU HD1 H 0.768 0.003 2 88 26 26 LEU HD2 H 0.877 0.004 2 89 26 26 LEU CA C 52.339 0.07 1 90 26 26 LEU CB C 45.158 0.021 1 91 26 26 LEU CG C 27.311 0.002 1 92 26 26 LEU CD1 C 25.277 0.032 2 93 26 26 LEU CD2 C 25.366 0.055 2 94 26 26 LEU N N 126.167 0.014 1 95 27 27 ILE H H 8.428 0.008 1 96 27 27 ILE HA H 5.506 0.002 1 97 27 27 ILE HB H 1.547 0.008 1 98 27 27 ILE HG12 H 1.603 0.003 2 99 27 27 ILE HG13 H 0.875 0.006 2 100 27 27 ILE HG2 H 0.910 0.005 1 101 27 27 ILE HD1 H 0.678 0.004 1 102 27 27 ILE CA C 58.192 0.085 1 103 27 27 ILE CB C 41.862 0.006 1 104 27 27 ILE CG1 C 28.254 0.014 1 105 27 27 ILE CG2 C 16.830 0.014 1 106 27 27 ILE CD1 C 14.339 0.049 1 107 27 27 ILE N N 119.019 0.034 1 108 28 28 TRP H H 8.822 0.004 1 109 28 28 TRP HA H 5.051 0.004 1 110 28 28 TRP HB2 H 3.565 0.003 2 111 28 28 TRP HB3 H 2.733 0.006 2 112 28 28 TRP HD1 H 7.411 0.001 1 113 28 28 TRP HE1 H 10.228 0.002 1 114 28 28 TRP HE3 H 7.033 0.004 1 115 28 28 TRP HZ2 H 7.153 . 1 116 28 28 TRP HZ3 H 7.230 0.002 1 117 28 28 TRP CA C 56.429 0.058 1 118 28 28 TRP CB C 31.168 0.033 1 119 28 28 TRP N N 130.972 0.029 1 120 28 28 TRP NE1 N 130.652 0.024 1 121 29 29 SER H H 7.870 0.006 1 122 29 29 SER HA H 4.148 0.006 1 123 29 29 SER HB2 H 3.968 0.004 1 124 29 29 SER CA C 57.575 0.033 1 125 29 29 SER CB C 64.449 0.027 1 126 29 29 SER N N 117.241 0.019 1 127 30 30 ASN H H 8.474 0.005 1 128 30 30 ASN HA H 4.772 0.006 1 129 30 30 ASN HB2 H 2.851 0.002 2 130 30 30 ASN HB3 H 2.660 0.004 2 131 30 30 ASN CA C 53.269 0.044 1 132 30 30 ASN CB C 39.472 0.066 1 133 30 30 ASN N N 123.194 0.025 1 134 31 31 ASP H H 8.645 0.003 1 135 31 31 ASP HA H 4.604 0.002 1 136 31 31 ASP HB2 H 2.888 0.003 2 137 31 31 ASP HB3 H 2.518 0.003 2 138 31 31 ASP CA C 53.574 0.061 1 139 31 31 ASP CB C 41.489 0.045 1 140 31 31 ASP N N 122.551 0.009 1 141 32 32 LYS H H 8.680 0.009 1 142 32 32 LYS HA H 3.880 0.001 1 143 32 32 LYS HB2 H 1.882 0.003 2 144 32 32 LYS HB3 H 1.900 0.003 2 145 32 32 LYS HG2 H 1.604 0.001 2 146 32 32 LYS HG3 H 1.488 0.001 2 147 32 32 LYS HD2 H 1.700 0.002 1 148 32 32 LYS HE2 H 3.039 0.004 1 149 32 32 LYS CA C 59.333 0.058 1 150 32 32 LYS CB C 32.267 0.044 1 151 32 32 LYS CG C 25.284 0.004 1 152 32 32 LYS CD C 28.872 0.001 1 153 32 32 LYS CE C 42.126 0.004 1 154 32 32 LYS N N 125.988 0.018 1 155 33 33 LYS H H 8.161 0.004 1 156 33 33 LYS HA H 4.172 0.004 1 157 33 33 LYS HB2 H 1.959 0.002 1 158 33 33 LYS HG2 H 1.460 0.001 2 159 33 33 LYS HG3 H 1.523 0.006 2 160 33 33 LYS HD2 H 1.780 0.001 2 161 33 33 LYS HD3 H 1.749 0.001 2 162 33 33 LYS HE2 H 3.012 0.001 1 163 33 33 LYS CA C 58.912 0.007 1 164 33 33 LYS CB C 31.576 0.062 1 165 33 33 LYS CG C 25.064 0.001 1 166 33 33 LYS CD C 28.781 0.003 1 167 33 33 LYS CE C 41.860 0.001 1 168 33 33 LYS N N 120.081 0.019 1 169 34 34 LEU H H 7.562 0.002 1 170 34 34 LEU HA H 3.787 0.005 1 171 34 34 LEU HB2 H 1.616 0.004 2 172 34 34 LEU HB3 H 1.850 0.005 2 173 34 34 LEU HG H 1.416 0.004 1 174 34 34 LEU HD1 H 0.763 0.006 1 175 34 34 LEU CA C 58.945 0.018 1 176 34 34 LEU CB C 41.312 0.066 1 177 34 34 LEU CG C 27.991 0.019 1 178 34 34 LEU CD1 C 24.359 0.039 1 179 34 34 LEU N N 121.731 0.025 1 180 35 35 ILE H H 7.688 0.005 1 181 35 35 ILE HA H 3.366 0.002 1 182 35 35 ILE HB H 1.774 0.002 1 183 35 35 ILE HG12 H 1.663 0.003 2 184 35 35 ILE HG13 H 0.836 0.004 2 185 35 35 ILE HG2 H 0.833 0.004 1 186 35 35 ILE HD1 H 0.788 0.007 1 187 35 35 ILE CA C 66.000 0.038 1 188 35 35 ILE CB C 38.193 0.063 1 189 35 35 ILE CG1 C 29.405 0.014 1 190 35 35 ILE CG2 C 17.415 0.025 1 191 35 35 ILE CD1 C 13.293 0.028 1 192 35 35 ILE N N 117.007 0.02 1 193 36 36 GLU H H 8.077 0.005 1 194 36 36 GLU HA H 4.053 0.003 1 195 36 36 GLU HB2 H 2.204 0.006 2 196 36 36 GLU HB3 H 2.113 0.003 2 197 36 36 GLU HG2 H 2.373 0.006 2 198 36 36 GLU HG3 H 2.322 0.004 2 199 36 36 GLU CA C 59.486 0.047 1 200 36 36 GLU CB C 29.392 0.043 1 201 36 36 GLU CG C 36.102 0.023 1 202 36 36 GLU N N 118.652 0.024 1 203 37 37 GLU H H 8.141 0.004 1 204 37 37 GLU HA H 4.110 0.001 1 205 37 37 GLU HB2 H 2.045 0.006 2 206 37 37 GLU HB3 H 1.991 0.008 2 207 37 37 GLU HG2 H 2.476 0.002 2 208 37 37 GLU HG3 H 2.269 0.005 2 209 37 37 GLU CA C 58.919 0.079 1 210 37 37 GLU CB C 29.437 0.035 1 211 37 37 GLU CG C 36.149 0.015 1 212 37 37 GLU N N 117.964 0.013 1 213 38 38 ALA H H 8.457 0.005 1 214 38 38 ALA HA H 3.837 0.001 1 215 38 38 ALA HB H 1.282 0.007 1 216 38 38 ALA CA C 55.427 0.065 1 217 38 38 ALA CB C 18.186 0.026 1 218 38 38 ALA N N 122.229 0.038 1 219 39 39 ARG H H 8.909 0.003 1 220 39 39 ARG HA H 3.838 0.005 1 221 39 39 ARG HB2 H 1.909 0.004 2 222 39 39 ARG HB3 H 1.951 0.006 2 223 39 39 ARG HG2 H 1.778 0.004 2 224 39 39 ARG HG3 H 1.617 0.002 2 225 39 39 ARG HD2 H 3.210 0.009 1 226 39 39 ARG CA C 60.360 0.046 1 227 39 39 ARG CB C 29.864 0.062 1 228 39 39 ARG CG C 27.796 0.005 1 229 39 39 ARG CD C 43.392 0.001 1 230 39 39 ARG N N 118.523 0.01 1 231 40 40 LYS H H 7.930 0.004 1 232 40 40 LYS HA H 4.104 0.004 1 233 40 40 LYS HB2 H 1.984 0.002 2 234 40 40 LYS HB3 H 1.917 0.005 2 235 40 40 LYS HG2 H 1.720 0.004 2 236 40 40 LYS HG3 H 1.503 0.002 2 237 40 40 LYS HE2 H 2.953 0.001 1 238 40 40 LYS CA C 59.684 0.027 1 239 40 40 LYS CB C 32.471 0.031 1 240 40 40 LYS CG C 25.508 0.002 1 241 40 40 LYS CE C 42.126 0.005 1 242 40 40 LYS N N 118.754 0.013 1 243 41 41 MET H H 7.759 0.004 1 244 41 41 MET HA H 4.477 0.002 1 245 41 41 MET HB2 H 2.128 0.005 2 246 41 41 MET HB3 H 2.055 0.01 2 247 41 41 MET HG2 H 2.455 0.004 2 248 41 41 MET HG3 H 3.026 0.005 2 249 41 41 MET CA C 57.278 0.045 1 250 41 41 MET CB C 32.406 0.039 1 251 41 41 MET CG C 32.302 0.049 1 252 41 41 MET N N 118.353 0.024 1 253 42 42 ALA H H 8.848 0.003 1 254 42 42 ALA HA H 3.923 0.003 1 255 42 42 ALA HB H 1.506 0.005 1 256 42 42 ALA CA C 55.832 0.051 1 257 42 42 ALA CB C 18.196 0.034 1 258 42 42 ALA N N 122.319 0.011 1 259 43 43 GLU H H 8.407 0.002 1 260 43 43 GLU HA H 4.183 0.006 1 261 43 43 GLU HB2 H 2.216 0.006 2 262 43 43 GLU HB3 H 2.137 0.009 2 263 43 43 GLU HG2 H 2.533 0.004 2 264 43 43 GLU HG3 H 2.316 0.004 2 265 43 43 GLU CA C 59.513 0.056 1 266 43 43 GLU CB C 29.509 0.062 1 267 43 43 GLU CG C 36.733 0.066 1 268 43 43 GLU N N 117.283 0.013 1 269 44 44 LYS H H 7.700 0.006 1 270 44 44 LYS HA H 4.143 0.003 1 271 44 44 LYS HB2 H 2.034 0.007 1 272 44 44 LYS HG2 H 1.653 0.002 2 273 44 44 LYS HG3 H 1.577 0.001 2 274 44 44 LYS HD2 H 1.753 0.004 1 275 44 44 LYS HE2 H 3.022 0.001 1 276 44 44 LYS CA C 58.845 0.087 1 277 44 44 LYS CB C 32.311 0.052 1 278 44 44 LYS CG C 25.182 0.002 1 279 44 44 LYS CD C 29.206 0.003 1 280 44 44 LYS CE C 42.148 0.005 1 281 44 44 LYS N N 120.319 0.027 1 282 45 45 ALA H H 7.775 0.004 1 283 45 45 ALA HA H 4.496 0.005 1 284 45 45 ALA HB H 1.428 0.006 1 285 45 45 ALA CA C 51.491 0.02 1 286 45 45 ALA CB C 18.798 0.035 1 287 45 45 ALA N N 119.493 0.019 1 288 46 46 ASN H H 7.931 0.004 1 289 46 46 ASN HA H 4.406 0.003 1 290 46 46 ASN HB2 H 3.168 0.002 2 291 46 46 ASN HB3 H 2.825 0.004 2 292 46 46 ASN CA C 54.513 0.048 1 293 46 46 ASN CB C 37.305 0.039 1 294 46 46 ASN N N 115.261 0.016 1 295 47 47 LEU H H 8.421 0.006 1 296 47 47 LEU HA H 4.872 0.002 1 297 47 47 LEU HB2 H 1.594 0.004 2 298 47 47 LEU HB3 H 1.487 0.006 2 299 47 47 LEU HG H 1.722 0.007 1 300 47 47 LEU HD1 H 0.908 0.003 2 301 47 47 LEU HD2 H 0.900 0.005 2 302 47 47 LEU CA C 53.012 0.004 1 303 47 47 LEU CB C 44.714 0.065 1 304 47 47 LEU CG C 26.616 0.006 1 305 47 47 LEU CD1 C 27.192 0.0 2 306 47 47 LEU CD2 C 25.452 0.049 2 307 47 47 LEU N N 117.098 0.048 1 308 48 48 TYR H H 8.516 0.019 1 309 48 48 TYR HA H 4.625 0.009 1 310 48 48 TYR HB2 H 3.095 0.012 2 311 48 48 TYR HB3 H 3.029 0.006 2 312 48 48 TYR HD1 H 7.243 . 1 313 48 48 TYR HD2 H 7.243 . 1 314 48 48 TYR HE1 H 7.159 0.009 1 315 48 48 TYR HE2 H 7.159 0.009 1 316 48 48 TYR CA C 57.620 0.035 1 317 48 48 TYR CB C 39.669 0.047 1 318 48 48 TYR N N 123.373 0.028 1 319 49 49 LEU H H 7.889 0.006 1 320 49 49 LEU HA H 5.565 0.001 1 321 49 49 LEU HB2 H 1.564 0.004 2 322 49 49 LEU HB3 H 1.158 0.006 2 323 49 49 LEU HG H 1.404 0.006 1 324 49 49 LEU HD1 H 0.663 0.007 2 325 49 49 LEU HD2 H 0.644 0.004 2 326 49 49 LEU CA C 53.506 0.041 1 327 49 49 LEU CB C 45.417 0.046 1 328 49 49 LEU CG C 27.153 0.0 1 329 49 49 LEU CD1 C 26.729 0.031 2 330 49 49 LEU CD2 C 25.384 0.017 2 331 49 49 LEU N N 127.264 0.023 1 332 50 50 LEU H H 9.004 0.006 1 333 50 50 LEU HA H 4.792 0.004 1 334 50 50 LEU HB2 H 1.546 0.004 1 335 50 50 LEU HG H 1.455 0.004 1 336 50 50 LEU HD1 H 0.892 0.004 2 337 50 50 LEU HD2 H 0.989 0.006 2 338 50 50 LEU CA C 53.529 0.0 1 339 50 50 LEU CB C 45.928 0.073 1 340 50 50 LEU CG C 27.049 0.012 1 341 50 50 LEU CD1 C 25.814 0.014 2 342 50 50 LEU CD2 C 24.158 0.015 2 343 50 50 LEU N N 126.882 0.017 1 344 51 51 THR H H 8.297 0.007 1 345 51 51 THR HA H 4.871 0.004 1 346 51 51 THR HB H 4.260 0.001 1 347 51 51 THR HG2 H 1.174 0.004 1 348 51 51 THR CA C 60.863 0.003 1 349 51 51 THR CB C 69.724 0.038 1 350 51 51 THR CG2 C 22.320 0.008 1 351 51 51 THR N N 113.731 0.01 1 352 52 52 LEU H H 8.630 0.004 1 353 52 52 LEU HA H 4.553 0.006 1 354 52 52 LEU HB2 H 1.694 0.007 2 355 52 52 LEU HB3 H 1.625 0.004 2 356 52 52 LEU HG H 1.612 0.006 1 357 52 52 LEU HD1 H 0.805 0.003 2 358 52 52 LEU HD2 H 0.799 0.003 2 359 52 52 LEU CA C 53.945 0.061 1 360 52 52 LEU CB C 44.045 0.044 1 361 52 52 LEU CG C 26.889 0.085 1 362 52 52 LEU CD1 C 25.645 0.071 2 363 52 52 LEU CD2 C 24.373 0.029 2 364 52 52 LEU N N 123.800 0.021 1 365 53 53 GLU H H 8.507 0.019 1 366 53 53 GLU HA H 4.514 0.01 1 367 53 53 GLU HB2 H 2.244 0.008 2 368 53 53 GLU HB3 H 1.961 0.007 2 369 53 53 GLU HG2 H 2.321 0.0 1 370 53 53 GLU CA C 56.101 0.055 1 371 53 53 GLU CB C 30.809 0.069 1 372 53 53 GLU CG C 36.863 0.013 1 373 53 53 GLU N N 120.901 0.033 1 374 54 54 THR H H 8.194 0.013 1 375 54 54 THR HB H 4.130 0.004 1 376 54 54 THR CB C 68.673 0.076 1 377 54 54 THR N N 112.869 0.047 1 378 55 55 ASP H H 8.126 0.02 1 379 55 55 ASP HA H 4.653 0.002 1 380 55 55 ASP HB2 H 2.740 0.001 2 381 55 55 ASP HB3 H 2.692 0.003 2 382 55 55 ASP CA C 53.950 0.025 1 383 55 55 ASP CB C 41.638 0.045 1 384 55 55 ASP N N 121.618 0.013 1 385 56 56 ASP H H 8.412 0.007 1 386 56 56 ASP HA H 4.343 0.003 1 387 56 56 ASP HB2 H 2.759 0.004 2 388 56 56 ASP HB3 H 2.740 0.005 2 389 56 56 ASP CA C 56.636 0.044 1 390 56 56 ASP CB C 41.378 0.043 1 391 56 56 ASP N N 122.676 0.115 1 392 57 57 LYS H H 8.425 0.01 1 393 57 57 LYS HA H 4.234 0.003 1 394 57 57 LYS HB2 H 1.916 0.004 2 395 57 57 LYS HB3 H 1.894 0.001 2 396 57 57 LYS HG2 H 1.549 0.002 2 397 57 57 LYS HG3 H 1.493 0.008 2 398 57 57 LYS HD2 H 1.706 0.003 1 399 57 57 LYS HE2 H 3.043 0.0 1 400 57 57 LYS CA C 57.916 0.027 1 401 57 57 LYS CB C 32.169 0.001 1 402 57 57 LYS CG C 25.029 0.001 1 403 57 57 LYS CD C 28.750 0.002 1 404 57 57 LYS CE C 42.144 0.001 1 405 57 57 LYS N N 121.090 0.033 1 406 58 58 LYS H H 8.125 0.006 1 407 58 58 LYS HA H 4.333 0.003 1 408 58 58 LYS HB2 H 1.969 0.004 1 409 58 58 LYS HG2 H 1.502 0.002 2 410 58 58 LYS HG3 H 1.579 0.001 2 411 58 58 LYS HD2 H 1.781 0.0 1 412 58 58 LYS HE2 H 3.040 0.0 1 413 58 58 LYS CA C 57.860 0.067 1 414 58 58 LYS CB C 32.606 0.069 1 415 58 58 LYS N N 119.489 0.024 1 416 59 59 ILE H H 8.052 0.01 1 417 59 59 ILE HA H 3.690 0.005 1 418 59 59 ILE HB H 1.907 0.005 1 419 59 59 ILE HG12 H 1.714 0.01 2 420 59 59 ILE HG13 H 1.044 0.006 2 421 59 59 ILE HG2 H 0.809 0.002 1 422 59 59 ILE HD1 H 0.809 0.005 1 423 59 59 ILE CA C 64.684 0.036 1 424 59 59 ILE CB C 37.789 0.046 1 425 59 59 ILE CG1 C 29.632 0.038 1 426 59 59 ILE CG2 C 17.819 0.078 1 427 59 59 ILE CD1 C 13.548 0.061 1 428 59 59 ILE N N 119.425 0.015 1 429 60 60 GLU H H 8.518 0.003 1 430 60 60 GLU HA H 3.860 0.012 1 431 60 60 GLU HB2 H 2.084 0.008 1 432 60 60 GLU HG2 H 2.292 0.007 1 433 60 60 GLU CA C 59.928 0.04 1 434 60 60 GLU CB C 29.241 0.056 1 435 60 60 GLU CG C 36.184 0.018 1 436 60 60 GLU N N 119.512 0.026 1 437 61 61 ASP H H 7.908 0.006 1 438 61 61 ASP HA H 4.387 0.003 1 439 61 61 ASP HB2 H 2.802 0.007 2 440 61 61 ASP HB3 H 2.682 0.002 2 441 61 61 ASP CA C 57.420 0.052 1 442 61 61 ASP CB C 40.610 0.08 1 443 61 61 ASP N N 118.163 0.016 1 444 62 62 ILE H H 7.803 0.004 1 445 62 62 ILE HA H 3.834 0.006 1 446 62 62 ILE HB H 1.943 0.006 1 447 62 62 ILE HG12 H 1.718 0.003 2 448 62 62 ILE HG13 H 1.212 0.004 2 449 62 62 ILE HG2 H 0.816 0.004 1 450 62 62 ILE HD1 H 0.847 0.007 1 451 62 62 ILE CA C 64.144 0.053 1 452 62 62 ILE CB C 37.978 0.03 1 453 62 62 ILE CG1 C 29.001 0.025 1 454 62 62 ILE CG2 C 17.063 0.041 1 455 62 62 ILE CD1 C 13.612 0.025 1 456 62 62 ILE N N 119.904 0.031 1 457 63 63 LEU H H 8.089 0.009 1 458 63 63 LEU HA H 3.924 0.005 1 459 63 63 LEU HB2 H 1.817 0.006 2 460 63 63 LEU HB3 H 1.290 0.005 2 461 63 63 LEU HG H 1.866 0.004 1 462 63 63 LEU HD1 H 0.684 0.007 2 463 63 63 LEU HD2 H 0.617 0.003 2 464 63 63 LEU CA C 57.485 0.036 1 465 63 63 LEU CB C 41.003 0.068 1 466 63 63 LEU CG C 26.736 0.023 1 467 63 63 LEU CD1 C 26.159 0.034 2 468 63 63 LEU CD2 C 22.113 0.029 2 469 63 63 LEU N N 117.765 0.01 1 470 64 64 LYS H H 8.027 0.003 1 471 64 64 LYS HA H 4.083 0.006 1 472 64 64 LYS HB2 H 1.907 0.012 1 473 64 64 LYS HG2 H 1.491 0.011 2 474 64 64 LYS HG3 H 1.602 0.001 2 475 64 64 LYS CA C 59.042 0.045 1 476 64 64 LYS CB C 32.352 0.029 1 477 64 64 LYS CG C 25.131 0.001 1 478 64 64 LYS N N 116.636 0.013 1 479 65 65 SER H H 7.588 0.003 1 480 65 65 SER HA H 4.524 0.001 1 481 65 65 SER HB2 H 4.037 0.011 2 482 65 65 SER HB3 H 3.989 0.005 2 483 65 65 SER CA C 59.017 0.053 1 484 65 65 SER CB C 64.287 0.035 1 485 65 65 SER N N 113.035 0.019 1 486 66 66 LEU H H 7.259 0.004 1 487 66 66 LEU HA H 4.562 0.005 1 488 66 66 LEU HB2 H 1.830 0.005 2 489 66 66 LEU HB3 H 1.299 0.004 2 490 66 66 LEU HG H 1.969 0.003 1 491 66 66 LEU HD1 H 0.796 0.007 2 492 66 66 LEU HD2 H 0.795 0.003 2 493 66 66 LEU CA C 54.282 0.062 1 494 66 66 LEU CB C 43.619 0.071 1 495 66 66 LEU CG C 26.085 0.017 1 496 66 66 LEU CD1 C 22.903 0.031 2 497 66 66 LEU CD2 C 26.844 0.026 2 498 66 66 LEU N N 121.456 0.018 1 499 67 67 GLY H H 7.942 0.007 1 500 67 67 GLY HA2 H 4.399 0.002 2 501 67 67 GLY HA3 H 3.877 0.003 2 502 67 67 GLY CA C 44.265 0.04 1 503 67 67 GLY N N 108.173 0.021 1 504 68 68 PRO HA H 4.742 0.003 1 505 68 68 PRO HB2 H 2.435 0.004 2 506 68 68 PRO HB3 H 1.976 0.002 2 507 68 68 PRO HG2 H 2.142 0.003 1 508 68 68 PRO HD2 H 3.717 0.002 1 509 68 68 PRO CA C 61.780 0.007 1 510 68 68 PRO CB C 31.068 0.038 1 511 68 68 PRO CG C 27.445 0.022 1 512 68 68 PRO CD C 49.881 0.031 1 513 69 69 PRO HA H 4.734 0.003 1 514 69 69 PRO HB2 H 2.351 0.005 2 515 69 69 PRO HB3 H 2.248 0.004 2 516 69 69 PRO HG2 H 1.997 0.005 1 517 69 69 PRO HD2 H 3.558 0.003 1 518 69 69 PRO CA C 63.183 0.073 1 519 69 69 PRO CB C 33.472 0.019 1 520 69 69 PRO CG C 24.759 0.025 1 521 69 69 PRO CD C 50.079 0.019 1 522 70 70 VAL H H 8.273 0.005 1 523 70 70 VAL HA H 4.579 0.004 1 524 70 70 VAL HB H 2.217 0.002 1 525 70 70 VAL HG1 H 0.967 0.005 2 526 70 70 VAL HG2 H 0.788 0.002 2 527 70 70 VAL CA C 62.241 0.052 1 528 70 70 VAL CB C 33.312 0.013 1 529 70 70 VAL CG1 C 22.393 0.022 2 530 70 70 VAL CG2 C 21.142 0.021 2 531 70 70 VAL N N 123.959 0.027 1 532 71 71 LYS H H 7.937 0.004 1 533 71 71 LYS HA H 4.845 0.003 1 534 71 71 LYS HB2 H 2.005 0.003 2 535 71 71 LYS HB3 H 1.849 0.003 2 536 71 71 LYS HG2 H 1.598 0.006 2 537 71 71 LYS HG3 H 1.495 0.003 2 538 71 71 LYS HD2 H 1.646 0.01 1 539 71 71 LYS HE2 H 2.858 0.002 2 540 71 71 LYS HE3 H 2.809 0.002 2 541 71 71 LYS CA C 55.821 0.025 1 542 71 71 LYS CB C 35.762 0.026 1 543 71 71 LYS CG C 24.884 0.003 1 544 71 71 LYS CD C 29.849 0.0 1 545 71 71 LYS CE C 42.027 0.007 1 546 71 71 LYS N N 123.472 0.039 1 547 72 72 ILE H H 8.086 0.005 1 548 72 72 ILE HA H 5.303 0.006 1 549 72 72 ILE HB H 1.787 0.004 1 550 72 72 ILE HG12 H 1.580 0.003 2 551 72 72 ILE HG13 H 0.866 0.003 2 552 72 72 ILE HG2 H 0.672 0.004 1 553 72 72 ILE HD1 H 0.660 0.004 1 554 72 72 ILE CA C 60.330 0.045 1 555 72 72 ILE CB C 41.320 0.096 1 556 72 72 ILE CG1 C 27.944 0.043 1 557 72 72 ILE CG2 C 18.170 0.049 1 558 72 72 ILE CD1 C 14.736 0.06 1 559 72 72 ILE N N 120.278 0.022 1 560 73 73 LEU H H 8.611 0.007 1 561 73 73 LEU HA H 4.723 0.007 1 562 73 73 LEU HB2 H 1.026 0.002 1 563 73 73 LEU HG H 1.029 0.001 1 564 73 73 LEU HD1 H 0.566 0.008 2 565 73 73 LEU HD2 H 0.526 0.003 2 566 73 73 LEU CA C 52.758 0.016 1 567 73 73 LEU CB C 42.290 0.077 1 568 73 73 LEU CG C 27.264 0.019 1 569 73 73 LEU CD1 C 26.460 0.051 2 570 73 73 LEU CD2 C 22.287 0.029 2 571 73 73 LEU N N 131.596 0.047 1 572 74 74 VAL H H 9.267 0.008 1 573 74 74 VAL HA H 4.894 0.004 1 574 74 74 VAL HB H 1.978 0.003 1 575 74 74 VAL HG1 H 0.731 0.012 2 576 74 74 VAL HG2 H 0.715 0.005 2 577 74 74 VAL CA C 60.204 0.049 1 578 74 74 VAL CB C 32.977 0.03 1 579 74 74 VAL CG1 C 21.372 0.021 2 580 74 74 VAL CG2 C 21.133 0.001 2 581 74 74 VAL N N 126.648 0.021 1 582 75 75 LEU H H 9.056 0.006 1 583 75 75 LEU HA H 5.268 0.003 1 584 75 75 LEU HB2 H 1.883 0.006 2 585 75 75 LEU HB3 H 1.108 0.005 2 586 75 75 LEU HG H 1.555 0.005 1 587 75 75 LEU HD1 H 0.869 0.004 2 588 75 75 LEU HD2 H 0.922 0.004 2 589 75 75 LEU CA C 52.330 0.043 1 590 75 75 LEU CB C 43.321 0.046 1 591 75 75 LEU CG C 26.713 0.018 1 592 75 75 LEU CD1 C 26.542 0.043 2 593 75 75 LEU CD2 C 24.375 0.022 2 594 75 75 LEU N N 125.998 0.016 1 595 76 76 LEU H H 8.667 0.005 1 596 76 76 LEU HA H 5.390 0.002 1 597 76 76 LEU HB2 H 1.696 0.005 1 598 76 76 LEU HG H 1.537 0.009 1 599 76 76 LEU HD1 H 0.689 0.006 2 600 76 76 LEU HD2 H 0.743 0.006 2 601 76 76 LEU CA C 52.659 0.034 1 602 76 76 LEU CB C 44.594 0.06 1 603 76 76 LEU CG C 26.598 0.011 1 604 76 76 LEU CD1 C 26.934 0.054 2 605 76 76 LEU CD2 C 25.324 0.043 2 606 76 76 LEU N N 121.740 0.016 1 607 77 77 GLU H H 8.669 0.006 1 608 77 77 GLU HA H 4.473 0.003 1 609 77 77 GLU HB2 H 2.049 0.006 1 610 77 77 GLU HG2 H 2.231 0.007 2 611 77 77 GLU HG3 H 2.370 0.004 2 612 77 77 GLU CA C 57.134 0.03 1 613 77 77 GLU CB C 30.409 0.041 1 614 77 77 GLU CG C 36.053 0.036 1 615 77 77 GLU N N 125.207 0.036 1 616 78 78 ASP H H 8.090 0.006 1 617 78 78 ASP HA H 4.665 0.003 1 618 78 78 ASP HB2 H 3.006 0.006 2 619 78 78 ASP HB3 H 2.208 0.005 2 620 78 78 ASP CA C 53.965 0.083 1 621 78 78 ASP CB C 40.155 0.068 1 622 78 78 ASP N N 123.039 0.025 1 623 79 79 THR H H 7.999 0.005 1 624 79 79 THR HA H 4.782 0.003 1 625 79 79 THR HB H 4.508 0.003 1 626 79 79 THR HG2 H 1.221 0.002 1 627 79 79 THR CA C 60.215 0.001 1 628 79 79 THR CB C 71.209 0.04 1 629 79 79 THR CG2 C 20.971 0.004 1 630 79 79 THR N N 117.250 0.028 1 631 80 80 LYS H H 7.644 0.012 1 632 80 80 LYS HA H 4.230 0.004 1 633 80 80 LYS HB2 H 1.995 0.0 2 634 80 80 LYS HB3 H 1.931 0.005 2 635 80 80 LYS HG2 H 1.540 0.003 1 636 80 80 LYS HD2 H 1.765 0.001 1 637 80 80 LYS HE2 H 3.074 0.001 1 638 80 80 LYS CA C 59.312 0.039 1 639 80 80 LYS CB C 32.223 0.027 1 640 80 80 LYS CG C 24.490 0.001 1 641 80 80 LYS CD C 29.247 0.001 1 642 80 80 LYS CE C 42.057 0.002 1 643 80 80 LYS N N 120.963 0.052 1 644 81 81 ASP H H 8.516 0.008 1 645 81 81 ASP HA H 4.789 0.004 1 646 81 81 ASP HB2 H 2.964 0.007 2 647 81 81 ASP HB3 H 2.879 0.004 2 648 81 81 ASP CA C 55.621 0.056 1 649 81 81 ASP CB C 40.684 0.059 1 650 81 81 ASP N N 117.516 0.016 1 651 82 82 ALA H H 7.976 0.003 1 652 82 82 ALA HA H 3.651 0.006 1 653 82 82 ALA HB H 1.816 0.003 1 654 82 82 ALA CA C 55.822 0.153 1 655 82 82 ALA CB C 19.344 0.051 1 656 82 82 ALA N N 122.818 0.018 1 657 83 83 ASP H H 8.345 0.005 1 658 83 83 ASP HA H 4.360 0.004 1 659 83 83 ASP HB2 H 2.682 0.01 2 660 83 83 ASP HB3 H 2.617 0.002 2 661 83 83 ASP CA C 57.731 0.065 1 662 83 83 ASP CB C 40.092 0.063 1 663 83 83 ASP N N 116.034 0.02 1 664 84 84 LYS H H 7.606 0.007 1 665 84 84 LYS HA H 4.002 0.005 1 666 84 84 LYS HB2 H 1.934 0.001 2 667 84 84 LYS HB3 H 1.909 0.007 2 668 84 84 LYS HG2 H 1.398 0.003 1 669 84 84 LYS HD2 H 1.700 0.006 1 670 84 84 LYS HE2 H 2.996 0.007 1 671 84 84 LYS CA C 59.418 0.037 1 672 84 84 LYS CB C 32.163 0.05 1 673 84 84 LYS CG C 24.966 0.001 1 674 84 84 LYS CD C 29.450 0.008 1 675 84 84 LYS CE C 42.143 0.001 1 676 84 84 LYS N N 120.958 0.026 1 677 85 85 VAL H H 7.215 0.004 1 678 85 85 VAL HA H 3.411 0.003 1 679 85 85 VAL HB H 1.428 0.004 1 680 85 85 VAL HG1 H 0.220 0.004 2 681 85 85 VAL HG2 H 0.158 0.006 2 682 85 85 VAL CA C 66.045 0.032 1 683 85 85 VAL CB C 31.308 0.036 1 684 85 85 VAL CG1 C 21.374 0.028 2 685 85 85 VAL CG2 C 20.807 0.031 2 686 85 85 VAL N N 120.914 0.038 1 687 86 86 LYS H H 8.338 0.003 1 688 86 86 LYS HA H 3.528 0.004 1 689 86 86 LYS HB2 H 2.007 0.006 2 690 86 86 LYS HB3 H 1.627 0.005 2 691 86 86 LYS HG2 H 1.264 0.007 2 692 86 86 LYS HG3 H 1.226 0.01 2 693 86 86 LYS HD2 H 1.627 0.001 2 694 86 86 LYS HD3 H 1.486 0.003 2 695 86 86 LYS HE2 H 2.955 0.008 2 696 86 86 LYS HE3 H 2.852 0.005 2 697 86 86 LYS CA C 60.385 0.034 1 698 86 86 LYS CB C 32.921 0.031 1 699 86 86 LYS CG C 24.608 0.004 1 700 86 86 LYS CD C 30.150 0.019 1 701 86 86 LYS CE C 41.945 0.001 1 702 86 86 LYS N N 119.851 0.009 1 703 87 87 LYS H H 7.571 0.003 1 704 87 87 LYS HA H 4.085 0.008 1 705 87 87 LYS HB2 H 1.898 0.003 1 706 87 87 LYS HG2 H 1.607 0.004 2 707 87 87 LYS HG3 H 1.489 0.0 2 708 87 87 LYS HD2 H 1.732 0.001 2 709 87 87 LYS HD3 H 1.672 0.001 2 710 87 87 LYS HE2 H 2.975 0.006 1 711 87 87 LYS CA C 59.168 0.033 1 712 87 87 LYS CB C 32.417 0.007 1 713 87 87 LYS CG C 25.079 0.004 1 714 87 87 LYS CD C 29.272 0.001 1 715 87 87 LYS CE C 42.193 0.001 1 716 87 87 LYS N N 116.090 0.011 1 717 88 88 GLU H H 7.576 0.003 1 718 88 88 GLU HA H 4.119 0.006 1 719 88 88 GLU HB2 H 2.003 0.008 1 720 88 88 GLU HG2 H 2.335 0.008 2 721 88 88 GLU HG3 H 2.279 0.003 2 722 88 88 GLU CA C 59.084 0.039 1 723 88 88 GLU CB C 29.384 0.046 1 724 88 88 GLU CG C 35.718 0.003 1 725 88 88 GLU N N 119.197 0.012 1 726 89 89 ILE H H 8.445 0.008 1 727 89 89 ILE HA H 3.561 0.006 1 728 89 89 ILE HB H 1.827 0.005 1 729 89 89 ILE HG12 H 0.927 0.008 2 730 89 89 ILE HG13 H 1.673 0.006 2 731 89 89 ILE HG2 H 0.789 0.008 1 732 89 89 ILE HD1 H 0.632 0.005 1 733 89 89 ILE CA C 64.857 0.034 1 734 89 89 ILE CB C 37.294 0.034 1 735 89 89 ILE CG1 C 29.251 0.019 1 736 89 89 ILE CG2 C 17.604 0.028 1 737 89 89 ILE CD1 C 14.149 0.076 1 738 89 89 ILE N N 119.062 0.046 1 739 90 90 GLU H H 8.501 0.004 1 740 90 90 GLU HA H 3.792 0.006 1 741 90 90 GLU HB2 H 2.171 0.002 2 742 90 90 GLU HB3 H 1.915 0.003 2 743 90 90 GLU HG2 H 2.458 0.006 2 744 90 90 GLU HG3 H 2.080 0.006 2 745 90 90 GLU CA C 60.292 0.038 1 746 90 90 GLU CB C 29.736 0.041 1 747 90 90 GLU CG C 37.529 0.015 1 748 90 90 GLU N N 119.114 0.029 1 749 91 91 LYS H H 7.833 0.003 1 750 91 91 LYS HA H 4.009 0.003 1 751 91 91 LYS HB2 H 1.978 0.005 2 752 91 91 LYS HB3 H 1.955 0.004 2 753 91 91 LYS HG2 H 1.614 0.002 2 754 91 91 LYS HG3 H 1.417 0.008 2 755 91 91 LYS HD2 H 1.725 0.003 1 756 91 91 LYS HE2 H 2.954 0.001 1 757 91 91 LYS CA C 59.839 0.06 1 758 91 91 LYS CB C 32.653 0.034 1 759 91 91 LYS CG C 25.040 0.002 1 760 91 91 LYS CD C 29.668 0.001 1 761 91 91 LYS CE C 41.902 0.005 1 762 91 91 LYS N N 118.555 0.018 1 763 92 92 LYS H H 7.950 0.005 1 764 92 92 LYS HA H 4.027 0.003 1 765 92 92 LYS HB2 H 1.804 0.003 2 766 92 92 LYS HB3 H 1.698 0.006 2 767 92 92 LYS HG2 H 1.681 0.009 2 768 92 92 LYS HG3 H 1.542 0.007 2 769 92 92 LYS HE2 H 3.022 0.0 1 770 92 92 LYS CA C 59.217 0.053 1 771 92 92 LYS CB C 33.175 0.059 1 772 92 92 LYS CG C 26.064 0.034 1 773 92 92 LYS CE C 42.016 0.0 1 774 92 92 LYS N N 118.838 0.024 1 775 93 93 ALA H H 8.868 0.005 1 776 93 93 ALA HA H 3.932 0.008 1 777 93 93 ALA HB H 1.503 0.007 1 778 93 93 ALA CA C 55.521 0.018 1 779 93 93 ALA CB C 18.185 0.053 1 780 93 93 ALA N N 121.212 0.021 1 781 94 94 ARG H H 8.020 0.003 1 782 94 94 ARG HA H 4.195 0.004 1 783 94 94 ARG HB2 H 2.035 0.002 2 784 94 94 ARG HB3 H 1.948 0.002 2 785 94 94 ARG HG2 H 1.806 0.004 2 786 94 94 ARG HG3 H 1.720 0.001 2 787 94 94 ARG HD2 H 3.252 0.004 1 788 94 94 ARG CA C 59.064 0.037 1 789 94 94 ARG CB C 29.793 0.057 1 790 94 94 ARG CG C 27.574 0.002 1 791 94 94 ARG CD C 43.494 0.003 1 792 94 94 ARG N N 117.741 0.019 1 793 95 95 LYS H H 7.551 0.004 1 794 95 95 LYS HA H 4.139 0.007 1 795 95 95 LYS HB2 H 1.975 0.004 1 796 95 95 LYS HG2 H 1.645 0.0 2 797 95 95 LYS HG3 H 1.571 0.001 2 798 95 95 LYS HD2 H 1.746 0.007 1 799 95 95 LYS HE2 H 3.014 0.001 1 800 95 95 LYS CA C 58.603 0.057 1 801 95 95 LYS CB C 32.330 0.061 1 802 95 95 LYS CG C 25.069 0.001 1 803 95 95 LYS CD C 29.014 0.001 1 804 95 95 LYS CE C 41.994 0.001 1 805 95 95 LYS N N 119.050 0.018 1 806 96 96 LYS H H 7.295 0.003 1 807 96 96 LYS HA H 4.427 0.003 1 808 96 96 LYS HB2 H 2.084 0.005 2 809 96 96 LYS HB3 H 1.610 0.009 2 810 96 96 LYS HG2 H 1.533 0.003 1 811 96 96 LYS HD2 H 1.666 0.001 1 812 96 96 LYS HE2 H 3.029 0.009 1 813 96 96 LYS CA C 54.854 0.026 1 814 96 96 LYS CB C 32.969 0.058 1 815 96 96 LYS CG C 24.952 0.001 1 816 96 96 LYS CD C 28.585 0.002 1 817 96 96 LYS CE C 41.975 0.001 1 818 96 96 LYS N N 115.498 0.013 1 819 97 97 ASN H H 7.966 0.004 1 820 97 97 ASN HA H 4.344 0.007 1 821 97 97 ASN HB2 H 2.776 0.002 2 822 97 97 ASN HB3 H 3.160 0.003 2 823 97 97 ASN CA C 54.155 0.088 1 824 97 97 ASN CB C 37.334 0.03 1 825 97 97 ASN N N 116.904 0.018 1 826 98 98 LEU H H 7.991 0.004 1 827 98 98 LEU HA H 4.781 0.003 1 828 98 98 LEU HB2 H 1.189 0.003 2 829 98 98 LEU HB3 H 1.516 0.004 2 830 98 98 LEU HG H 1.558 0.004 1 831 98 98 LEU HD1 H 0.738 0.006 2 832 98 98 LEU HD2 H 0.777 0.009 2 833 98 98 LEU CA C 51.705 0.072 1 834 98 98 LEU CB C 43.636 0.027 1 835 98 98 LEU CG C 26.213 0.052 1 836 98 98 LEU CD1 C 23.532 0.019 2 837 98 98 LEU CD2 C 26.695 0.02 2 838 98 98 LEU N N 118.809 0.018 1 839 99 99 PRO HA H 4.551 0.004 1 840 99 99 PRO HB2 H 2.295 0.002 2 841 99 99 PRO HB3 H 2.120 0.005 2 842 99 99 PRO HG2 H 2.363 0.004 2 843 99 99 PRO HG3 H 2.057 0.004 2 844 99 99 PRO HD2 H 4.091 0.004 2 845 99 99 PRO HD3 H 3.930 0.005 2 846 99 99 PRO CA C 62.724 0.026 1 847 99 99 PRO CB C 31.373 0.027 1 848 99 99 PRO CG C 27.946 0.036 1 849 99 99 PRO CD C 50.952 0.028 1 850 100 100 VAL H H 8.053 0.009 1 851 100 100 VAL HA H 5.053 0.003 1 852 100 100 VAL HB H 1.717 0.002 1 853 100 100 VAL HG1 H 0.728 0.005 1 854 100 100 VAL CA C 59.258 0.031 1 855 100 100 VAL CB C 35.401 0.059 1 856 100 100 VAL CG1 C 21.243 0.017 1 857 100 100 VAL N N 119.794 0.059 1 858 101 101 ARG H H 8.334 0.005 1 859 101 101 ARG HA H 4.619 0.003 1 860 101 101 ARG HB2 H 1.790 0.004 2 861 101 101 ARG HB3 H 1.659 0.007 2 862 101 101 ARG HG2 H 1.542 0.004 2 863 101 101 ARG HG3 H 1.382 0.005 2 864 101 101 ARG HD2 H 3.092 0.003 1 865 101 101 ARG CA C 54.508 0.043 1 866 101 101 ARG CB C 32.320 0.049 1 867 101 101 ARG CG C 27.054 0.046 1 868 101 101 ARG CD C 43.594 0.009 1 869 101 101 ARG N N 126.972 0.02 1 870 102 102 ILE H H 8.930 0.01 1 871 102 102 ILE HA H 4.901 0.007 1 872 102 102 ILE HB H 1.682 0.002 1 873 102 102 ILE HG12 H 1.501 0.005 2 874 102 102 ILE HG13 H 0.750 0.006 2 875 102 102 ILE HG2 H 0.663 0.004 1 876 102 102 ILE HD1 H 0.826 0.005 1 877 102 102 ILE CA C 60.309 0.044 1 878 102 102 ILE CB C 38.888 0.071 1 879 102 102 ILE CG1 C 27.949 0.038 1 880 102 102 ILE CG2 C 17.847 0.038 1 881 102 102 ILE CD1 C 14.985 0.035 1 882 102 102 ILE N N 126.218 0.028 1 883 103 103 ARG H H 9.074 0.005 1 884 103 103 ARG HA H 4.524 0.003 1 885 103 103 ARG HB2 H 1.179 0.003 2 886 103 103 ARG HB3 H 0.966 0.007 2 887 103 103 ARG HG2 H 0.820 0.006 2 888 103 103 ARG HG3 H 0.547 0.004 2 889 103 103 ARG HD2 H 2.346 0.003 2 890 103 103 ARG HD3 H 1.764 0.007 2 891 103 103 ARG CA C 53.365 0.064 1 892 103 103 ARG CB C 33.346 0.027 1 893 103 103 ARG CG C 26.172 0.003 1 894 103 103 ARG CD C 42.659 0.016 1 895 103 103 ARG N N 127.071 0.023 1 896 104 104 LYS H H 8.586 0.008 1 897 104 104 LYS HA H 5.395 0.003 1 898 104 104 LYS HB2 H 1.852 0.002 2 899 104 104 LYS HB3 H 1.574 0.007 2 900 104 104 LYS HG2 H 1.515 0.003 2 901 104 104 LYS HG3 H 1.239 0.006 2 902 104 104 LYS HD2 H 1.679 0.003 1 903 104 104 LYS HE2 H 2.883 0.001 2 904 104 104 LYS HE3 H 2.762 0.003 2 905 104 104 LYS CA C 55.435 0.054 1 906 104 104 LYS CB C 33.840 0.038 1 907 104 104 LYS CG C 25.750 0.041 1 908 104 104 LYS CD C 29.896 0.012 1 909 104 104 LYS CE C 41.813 0.013 1 910 104 104 LYS N N 122.786 0.011 1 911 105 105 VAL H H 8.922 0.003 1 912 105 105 VAL HA H 4.971 0.002 1 913 105 105 VAL HB H 2.205 0.003 1 914 105 105 VAL HG1 H 1.025 0.003 2 915 105 105 VAL HG2 H 0.893 0.004 2 916 105 105 VAL CA C 59.734 0.007 1 917 105 105 VAL CB C 35.820 0.05 1 918 105 105 VAL CG1 C 23.930 0.018 2 919 105 105 VAL CG2 C 20.278 0.02 2 920 105 105 VAL N N 116.834 0.021 1 921 106 106 THR H H 9.345 0.003 1 922 106 106 THR HA H 4.771 0.011 1 923 106 106 THR HB H 4.464 0.002 1 924 106 106 THR HG2 H 1.421 0.003 1 925 106 106 THR CA C 61.927 0.103 1 926 106 106 THR CB C 70.830 0.032 1 927 106 106 THR CG2 C 22.189 0.006 1 928 106 106 THR N N 113.919 0.022 1 929 107 107 SER H H 7.722 0.003 1 930 107 107 SER HA H 5.182 0.001 1 931 107 107 SER HB2 H 4.243 0.002 2 932 107 107 SER HB3 H 3.952 0.004 2 933 107 107 SER CA C 55.786 0.065 1 934 107 107 SER CB C 64.763 0.028 1 935 107 107 SER N N 114.842 0.015 1 936 108 108 PRO HA H 4.143 0.003 1 937 108 108 PRO HB2 H 2.164 0.008 2 938 108 108 PRO HB3 H 2.134 0.007 2 939 108 108 PRO HG2 H 2.230 0.005 2 940 108 108 PRO HG3 H 1.792 0.003 2 941 108 108 PRO HD2 H 3.995 0.004 1 942 108 108 PRO CA C 65.209 0.035 1 943 108 108 PRO CB C 31.929 0.047 1 944 108 108 PRO CG C 27.888 0.06 1 945 108 108 PRO CD C 50.998 0.027 1 946 109 109 ASP H H 8.107 0.018 1 947 109 109 ASP HA H 4.250 0.013 1 948 109 109 ASP HB2 H 2.546 0.006 1 949 109 109 ASP CA C 57.924 0.009 1 950 109 109 ASP CB C 40.550 0.036 1 951 109 109 ASP N N 115.611 0.158 1 952 110 110 GLU H H 7.609 0.002 1 953 110 110 GLU HA H 3.649 0.002 1 954 110 110 GLU HB2 H 2.126 0.007 2 955 110 110 GLU HB3 H 1.854 0.003 2 956 110 110 GLU HG2 H 2.180 0.004 2 957 110 110 GLU HG3 H 2.013 0.004 2 958 110 110 GLU CA C 58.932 0.065 1 959 110 110 GLU CB C 30.380 0.053 1 960 110 110 GLU CG C 37.142 0.002 1 961 110 110 GLU N N 119.856 0.012 1 962 111 111 ALA H H 7.341 0.005 1 963 111 111 ALA HA H 3.959 0.002 1 964 111 111 ALA HB H 1.402 0.005 1 965 111 111 ALA CA C 55.817 0.018 1 966 111 111 ALA CB C 17.612 0.022 1 967 111 111 ALA N N 118.406 0.068 1 968 112 112 LYS H H 8.096 0.004 1 969 112 112 LYS HA H 3.720 0.004 1 970 112 112 LYS HB2 H 1.911 0.001 2 971 112 112 LYS HB3 H 1.874 0.009 2 972 112 112 LYS HG2 H 1.630 0.005 2 973 112 112 LYS HG3 H 1.319 0.002 2 974 112 112 LYS HD2 H 1.789 0.001 2 975 112 112 LYS HD3 H 1.742 0.003 2 976 112 112 LYS HE2 H 2.981 0.003 2 977 112 112 LYS HE3 H 2.858 0.003 2 978 112 112 LYS CA C 60.748 0.04 1 979 112 112 LYS CB C 32.411 0.018 1 980 112 112 LYS CG C 25.610 0.023 1 981 112 112 LYS CD C 29.752 0.003 1 982 112 112 LYS CE C 42.006 0.001 1 983 112 112 LYS N N 114.802 0.016 1 984 113 113 ARG H H 7.483 0.003 1 985 113 113 ARG HA H 3.951 0.005 1 986 113 113 ARG HB2 H 1.533 0.007 2 987 113 113 ARG HB3 H 1.710 0.004 2 988 113 113 ARG HG2 H 1.194 0.009 2 989 113 113 ARG HG3 H 1.535 0.001 2 990 113 113 ARG HD2 H 2.594 0.004 2 991 113 113 ARG HD3 H 2.752 0.004 2 992 113 113 ARG CA C 59.584 0.025 1 993 113 113 ARG CB C 29.641 0.043 1 994 113 113 ARG CG C 27.204 0.048 1 995 113 113 ARG CD C 43.512 0.045 1 996 113 113 ARG N N 119.355 0.01 1 997 114 114 TRP H H 8.174 0.008 1 998 114 114 TRP HA H 4.895 0.003 1 999 114 114 TRP HB2 H 3.198 0.004 2 1000 114 114 TRP HB3 H 3.269 0.005 2 1001 114 114 TRP HD1 H 6.834 0.003 1 1002 114 114 TRP HE1 H 10.329 0.004 1 1003 114 114 TRP HE3 H 7.305 . 1 1004 114 114 TRP HZ2 H 7.564 . 1 1005 114 114 TRP CA C 58.862 0.002 1 1006 114 114 TRP CB C 30.315 0.068 1 1007 114 114 TRP N N 118.256 0.027 1 1008 114 114 TRP NE1 N 128.131 0.024 1 1009 115 115 ILE H H 8.327 0.005 1 1010 115 115 ILE HA H 3.586 0.005 1 1011 115 115 ILE HB H 1.860 0.003 1 1012 115 115 ILE HG12 H 2.098 0.003 2 1013 115 115 ILE HG13 H 0.780 0.003 2 1014 115 115 ILE HG2 H 0.809 0.003 1 1015 115 115 ILE HD1 H 0.821 0.005 1 1016 115 115 ILE CA C 66.466 0.042 1 1017 115 115 ILE CB C 38.016 0.053 1 1018 115 115 ILE CG1 C 30.989 0.055 1 1019 115 115 ILE CG2 C 17.529 0.043 1 1020 115 115 ILE CD1 C 14.443 0.035 1 1021 115 115 ILE N N 120.514 0.031 1 1022 116 116 LYS H H 8.298 0.004 1 1023 116 116 LYS HA H 3.894 0.005 1 1024 116 116 LYS HB2 H 2.075 0.001 2 1025 116 116 LYS HB3 H 1.965 0.004 2 1026 116 116 LYS HG2 H 1.441 0.005 2 1027 116 116 LYS HG3 H 1.394 0.007 2 1028 116 116 LYS HD2 H 1.651 0.006 2 1029 116 116 LYS HD3 H 1.679 0.001 2 1030 116 116 LYS HE2 H 3.003 0.009 1 1031 116 116 LYS CA C 60.190 0.049 1 1032 116 116 LYS CB C 32.489 0.074 1 1033 116 116 LYS CG C 24.895 0.002 1 1034 116 116 LYS CD C 29.606 0.002 1 1035 116 116 LYS CE C 42.268 0.001 1 1036 116 116 LYS N N 121.435 0.02 1 1037 117 117 GLU H H 8.442 0.005 1 1038 117 117 GLU HA H 4.091 0.007 1 1039 117 117 GLU HB2 H 2.287 0.007 2 1040 117 117 GLU HB3 H 2.219 0.005 2 1041 117 117 GLU HG2 H 2.613 0.003 2 1042 117 117 GLU HG3 H 2.330 0.005 2 1043 117 117 GLU CA C 59.834 0.063 1 1044 117 117 GLU CB C 30.098 0.064 1 1045 117 117 GLU CG C 36.889 0.028 1 1046 117 117 GLU N N 118.240 0.013 1 1047 118 118 PHE H H 8.137 0.002 1 1048 118 118 PHE HA H 4.569 0.003 1 1049 118 118 PHE HB2 H 3.529 0.006 2 1050 118 118 PHE HB3 H 3.185 0.003 2 1051 118 118 PHE HD1 H 7.157 0.011 1 1052 118 118 PHE HD2 H 7.157 0.011 1 1053 118 118 PHE HE1 H 7.443 . 1 1054 118 118 PHE HE2 H 7.443 . 1 1055 118 118 PHE CA C 59.774 0.023 1 1056 118 118 PHE CB C 41.030 0.01 1 1057 118 118 PHE N N 120.060 0.006 1 1058 119 119 SER H H 8.120 0.004 1 1059 119 119 SER HA H 3.987 0.006 1 1060 119 119 SER HB2 H 4.116 0.003 2 1061 119 119 SER HB3 H 4.009 0.004 2 1062 119 119 SER CA C 60.417 0.037 1 1063 119 119 SER CB C 63.982 0.033 1 1064 119 119 SER N N 111.171 0.011 1 1065 120 120 GLU H H 7.419 0.005 1 1066 120 120 GLU HA H 4.394 0.002 1 1067 120 120 GLU HB2 H 2.205 0.006 2 1068 120 120 GLU HB3 H 1.980 0.004 2 1069 120 120 GLU HG2 H 2.518 0.004 2 1070 120 120 GLU HG3 H 2.261 0.008 2 1071 120 120 GLU CA C 56.346 0.056 1 1072 120 120 GLU CB C 30.569 0.063 1 1073 120 120 GLU CG C 36.573 0.015 1 1074 120 120 GLU N N 120.458 0.012 1 1075 121 121 GLU H H 7.379 0.004 1 1076 121 121 GLU HA H 4.022 0.001 1 1077 121 121 GLU HB2 H 2.035 0.013 1 1078 121 121 GLU HG2 H 2.326 0.002 2 1079 121 121 GLU HG3 H 2.450 0.003 2 1080 121 121 GLU CA C 59.025 0.02 1 1081 121 121 GLU CB C 30.099 0.002 1 1082 121 121 GLU CG C 37.052 0.009 1 1083 121 121 GLU N N 126.071 0.019 1 stop_ save_