data_30495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a de novo designed double-stranded beta-helix ; _BMRB_accession_number 30495 _BMRB_flat_file_name bmr30495.str _Entry_type original _Submission_date 2018-07-19 _Accession_date 2018-07-19 _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 Marcos E. . . 2 Chidyausiku T. M. . 3 McShan A. . . 4 Evangelidis T. . . 5 Nerli S. . . 6 Sgourakis N. . . 7 Tripsianes K. . . 8 Baker D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 428 "13C chemical shifts" 237 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-16 update BMRB 'update entry citation' 2018-10-31 original author 'original release' stop_ _Original_release_date 2018-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; De novo design of a non-local beta-sheet protein with high stability and accuracy. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30374087 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcos Enrique . . 2 Chidyausiku Tamuka M. . 3 McShan Andrew C. . 4 Evangelidis Thomas . . 5 Nerli Santrupti . . 6 Carter Lauren . . 7 Nivon Lucas G. . 8 Davis Audrey . . 9 Oberdorfer Gustav . . 10 Tripsianes Konstantinos . . 11 Sgourakis Nikolaos G. . 12 Baker David . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 25 _Journal_issue 11 _Journal_ISSN 1545-9985 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1028 _Page_last 1034 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'De novo beta protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8916.916 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; TRETKVTVNPGEEYEVKVNP GTRVEIQAKGPAEFEGGGTR TRLNPGESYKFENLTSQPLR IRLRNLSDTPIEFRIREE ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ARG 3 GLU 4 THR 5 LYS 6 VAL 7 THR 8 VAL 9 ASN 10 PRO 11 GLY 12 GLU 13 GLU 14 TYR 15 GLU 16 VAL 17 LYS 18 VAL 19 ASN 20 PRO 21 GLY 22 THR 23 ARG 24 VAL 25 GLU 26 ILE 27 GLN 28 ALA 29 LYS 30 GLY 31 PRO 32 ALA 33 GLU 34 PHE 35 GLU 36 GLY 37 GLY 38 GLY 39 THR 40 ARG 41 THR 42 ARG 43 LEU 44 ASN 45 PRO 46 GLY 47 GLU 48 SER 49 TYR 50 LYS 51 PHE 52 GLU 53 ASN 54 LEU 55 THR 56 SER 57 GLN 58 PRO 59 LEU 60 ARG 61 ILE 62 ARG 63 LEU 64 ARG 65 ASN 66 LEU 67 SER 68 ASP 69 THR 70 PRO 71 ILE 72 GLU 73 PHE 74 ARG 75 ILE 76 ARG 77 GLU 78 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 '0.81 mM [U-99% 13C; U-99% 15N] 3NIK, 95% H20/5% H2o' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.81 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 4D-CHAINS _Version . loop_ _Vendor _Address _Electronic_address 'Evangelidis, et. al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details Cryoprobe 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_4D_HC(CC-TOCSY(CO))NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CC-TOCSY(CO))NH' _Sample_label $sample_1 save_ save_4D_13C,15N_edited_HMQC-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N edited HMQC-NOESY-HSQC' _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' 50 . mM pH 6.7 . pH pressure 1 . bar temperature 310.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 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' '4D HC(CC-TOCSY(CO))NH' '4D 13C,15N edited HMQC-NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 THR HA H 4.587 0.020 1 2 1 1 THR HB H 4.099 0.020 1 3 1 1 THR HG2 H 1.171 0.020 1 4 1 1 THR CA C 62.260 0.200 1 5 1 1 THR CB C 70.239 0.039 1 6 1 1 THR CG2 C 21.833 0.038 1 7 2 2 ARG H H 8.589 0.006 1 8 2 2 ARG HB2 H 1.900 0.020 1 9 2 2 ARG HB3 H 1.786 0.020 1 10 2 2 ARG CB C 32.622 0.060 1 11 2 2 ARG N N 124.335 0.014 1 12 4 4 THR HB H 71.587 0.020 1 13 4 4 THR HG2 H 1.168 0.003 1 14 4 4 THR CB C 3.970 0.200 1 15 4 4 THR CG2 C 21.238 0.056 1 16 5 5 LYS HA H 5.415 0.020 1 17 5 5 LYS HB2 H 1.655 0.020 1 18 5 5 LYS HB3 H 1.655 0.020 1 19 5 5 LYS HG2 H 1.352 0.020 1 20 5 5 LYS HG3 H 1.218 0.020 1 21 5 5 LYS HD2 H 1.584 0.020 1 22 5 5 LYS HD3 H 1.584 0.020 1 23 5 5 LYS CA C 55.176 0.071 1 24 5 5 LYS CB C 34.637 0.038 1 25 5 5 LYS CG C 25.114 0.056 1 26 5 5 LYS CD C 29.358 0.200 1 27 6 6 VAL H H 8.625 0.006 1 28 6 6 VAL HA H 4.492 0.003 1 29 6 6 VAL HB H 1.512 0.003 1 30 6 6 VAL HG1 H 0.257 0.008 1 31 6 6 VAL HG2 H 0.335 0.005 1 32 6 6 VAL CA C 59.880 0.023 1 33 6 6 VAL CB C 35.489 0.033 1 34 6 6 VAL CG1 C 19.735 0.053 1 35 6 6 VAL CG2 C 19.645 0.048 1 36 6 6 VAL N N 121.073 0.028 1 37 7 7 THR H H 8.459 0.003 1 38 7 7 THR HA H 4.976 0.001 1 39 7 7 THR HB H 3.852 0.004 1 40 7 7 THR HG2 H 0.927 0.003 1 41 7 7 THR CA C 58.195 41.005 1 42 7 7 THR CB C 69.529 0.042 1 43 7 7 THR CG2 C 21.907 0.048 1 44 7 7 THR N N 122.614 0.013 1 45 8 8 VAL H H 8.822 0.002 1 46 8 8 VAL HA H 4.293 0.001 1 47 8 8 VAL HB H 1.861 0.020 1 48 8 8 VAL HG1 H 0.681 0.001 1 49 8 8 VAL HG2 H 1.022 0.008 1 50 8 8 VAL CA C 60.824 0.041 1 51 8 8 VAL CB C 35.172 0.107 1 52 8 8 VAL CG1 C 22.851 0.087 1 53 8 8 VAL CG2 C 21.735 0.055 1 54 8 8 VAL N N 127.228 0.008 1 55 9 9 ASN H H 9.254 0.001 1 56 9 9 ASN HA H 4.636 0.020 1 57 9 9 ASN HB2 H 2.828 0.020 1 58 9 9 ASN HB3 H 2.581 0.020 1 59 9 9 ASN HD21 H 7.567 0.001 1 60 9 9 ASN HD22 H 6.792 0.020 1 61 9 9 ASN CA C 52.977 0.200 1 62 9 9 ASN CB C 36.630 0.038 1 63 9 9 ASN N N 129.098 0.014 1 64 9 9 ASN ND2 N 111.866 0.013 1 65 10 10 PRO HA H 4.000 0.020 1 66 10 10 PRO HB2 H 2.291 0.020 1 67 10 10 PRO HB3 H 1.807 0.020 1 68 10 10 PRO HG2 H 1.941 0.020 1 69 10 10 PRO HG3 H 1.376 0.004 1 70 10 10 PRO HD2 H 3.565 0.020 1 71 10 10 PRO HD3 H 3.069 0.012 1 72 10 10 PRO CA C 64.873 0.062 1 73 10 10 PRO CB C 31.790 0.044 1 74 10 10 PRO CG C 27.461 0.055 1 75 10 10 PRO CD C 50.416 0.037 1 76 11 11 GLY H H 8.347 0.002 1 77 11 11 GLY HA2 H 4.103 0.020 1 78 11 11 GLY HA3 H 3.804 0.020 1 79 11 11 GLY CA C 46.109 0.032 1 80 11 11 GLY N N 112.666 0.013 1 81 12 12 GLU H H 7.747 0.001 1 82 12 12 GLU HA H 4.558 0.020 1 83 12 12 GLU HB2 H 2.226 0.002 1 84 12 12 GLU HB3 H 2.016 0.002 1 85 12 12 GLU HG2 H 2.205 0.001 1 86 12 12 GLU HG3 H 2.205 0.001 1 87 12 12 GLU CA C 55.560 0.200 1 88 12 12 GLU CB C 31.453 0.006 1 89 12 12 GLU CG C 37.040 0.005 1 90 12 12 GLU N N 119.737 0.012 1 91 13 13 GLU H H 8.159 0.001 1 92 13 13 GLU HA H 5.413 0.020 1 93 13 13 GLU HB2 H 1.758 0.020 1 94 13 13 GLU HB3 H 1.758 0.020 1 95 13 13 GLU HG2 H 2.035 0.020 1 96 13 13 GLU HG3 H 2.035 0.020 1 97 13 13 GLU CA C 53.973 0.200 1 98 13 13 GLU CB C 33.923 0.200 1 99 13 13 GLU CG C 36.293 0.200 1 100 13 13 GLU N N 116.955 0.008 1 101 14 14 TYR H H 8.812 0.003 1 102 14 14 TYR HA H 4.635 0.020 1 103 14 14 TYR HB2 H 2.778 0.020 1 104 14 14 TYR HB3 H 2.340 0.020 1 105 14 14 TYR CA C 57.405 0.200 1 106 14 14 TYR CB C 42.965 0.011 1 107 14 14 TYR N N 124.087 0.029 1 108 15 15 GLU H H 7.617 0.002 1 109 15 15 GLU HA H 5.028 0.020 1 110 15 15 GLU HB2 H 1.654 0.020 1 111 15 15 GLU HB3 H 1.654 0.020 1 112 15 15 GLU HG2 H 1.945 0.020 1 113 15 15 GLU HG3 H 1.711 0.020 1 114 15 15 GLU CA C 54.741 0.200 1 115 15 15 GLU CB C 32.786 0.200 1 116 15 15 GLU CG C 37.572 0.074 1 117 15 15 GLU N N 127.359 0.024 1 118 16 16 VAL H H 8.661 0.002 1 119 16 16 VAL HA H 4.098 0.020 1 120 16 16 VAL HB H 1.754 0.005 1 121 16 16 VAL HG1 H 0.868 0.003 1 122 16 16 VAL HG2 H 0.778 0.001 1 123 16 16 VAL CA C 60.455 0.030 1 124 16 16 VAL CB C 34.768 0.120 1 125 16 16 VAL CG1 C 21.624 0.047 1 126 16 16 VAL CG2 C 20.797 0.046 1 127 16 16 VAL N N 123.889 0.021 1 128 17 17 LYS H H 8.504 0.004 1 129 17 17 LYS HA H 4.635 0.001 1 130 17 17 LYS HB2 H 1.651 0.003 1 131 17 17 LYS HB3 H 1.573 0.014 1 132 17 17 LYS HG2 H 1.214 0.006 1 133 17 17 LYS HG3 H 1.073 0.003 1 134 17 17 LYS HD2 H 1.603 0.020 1 135 17 17 LYS HD3 H 1.603 0.020 1 136 17 17 LYS HE2 H 2.886 0.020 1 137 17 17 LYS HE3 H 2.886 0.020 1 138 17 17 LYS CA C 55.752 0.057 1 139 17 17 LYS CB C 33.104 0.037 1 140 17 17 LYS CG C 25.163 0.081 1 141 17 17 LYS CD C 29.454 0.039 1 142 17 17 LYS CE C 41.687 0.200 1 143 17 17 LYS N N 127.402 0.068 1 144 18 18 VAL H H 9.165 0.004 1 145 18 18 VAL HA H 4.290 0.005 1 146 18 18 VAL HB H 2.096 0.002 1 147 18 18 VAL HG1 H 1.022 0.020 1 148 18 18 VAL HG2 H 0.877 0.001 1 149 18 18 VAL CA C 61.024 0.038 1 150 18 18 VAL CB C 32.705 0.102 1 151 18 18 VAL CG1 C 22.689 0.118 1 152 18 18 VAL CG2 C 21.284 0.075 1 153 18 18 VAL N N 126.347 0.043 1 154 19 19 ASN H H 9.171 0.002 1 155 19 19 ASN HA H 4.729 0.020 1 156 19 19 ASN HB2 H 2.767 0.020 1 157 19 19 ASN HB3 H 2.695 0.020 1 158 19 19 ASN HD21 H 7.623 0.001 1 159 19 19 ASN HD22 H 6.841 0.004 1 160 19 19 ASN CA C 53.035 0.200 1 161 19 19 ASN CB C 37.029 0.080 1 162 19 19 ASN N N 129.793 0.015 1 163 19 19 ASN ND2 N 111.965 0.015 1 164 20 20 PRO HA H 4.000 0.020 1 165 20 20 PRO HB2 H 2.388 0.020 1 166 20 20 PRO HB3 H 1.773 0.020 1 167 20 20 PRO HG2 H 1.948 0.003 1 168 20 20 PRO HG3 H 1.367 0.020 1 169 20 20 PRO CA C 64.817 0.064 1 170 20 20 PRO CB C 31.982 0.131 1 171 20 20 PRO CG C 27.397 0.065 1 172 21 21 GLY H H 8.779 0.002 1 173 21 21 GLY HA2 H 4.139 0.020 1 174 21 21 GLY HA3 H 3.798 0.020 1 175 21 21 GLY CA C 46.094 0.026 1 176 21 21 GLY N N 113.481 0.008 1 177 22 22 THR H H 7.679 0.002 1 178 22 22 THR HA H 4.629 0.020 1 179 22 22 THR HB H 4.291 0.020 1 180 22 22 THR HG2 H 1.219 0.020 1 181 22 22 THR CA C 62.441 0.200 1 182 22 22 THR CB C 70.993 0.200 1 183 22 22 THR CG2 C 21.971 0.200 1 184 22 22 THR N N 114.153 0.008 1 185 23 23 ARG H H 8.628 0.004 1 186 23 23 ARG HA H 5.074 0.002 1 187 23 23 ARG HB2 H 1.730 0.010 1 188 23 23 ARG HB3 H 1.730 0.010 1 189 23 23 ARG HG2 H 1.490 0.006 1 190 23 23 ARG HG3 H 1.490 0.006 1 191 23 23 ARG HD2 H 3.075 0.020 1 192 23 23 ARG HD3 H 3.075 0.020 1 193 23 23 ARG CA C 54.609 0.064 1 194 23 23 ARG CB C 33.101 0.045 1 195 23 23 ARG CG C 27.305 0.070 1 196 23 23 ARG CD C 43.664 0.029 1 197 23 23 ARG N N 122.625 0.028 1 198 24 24 VAL H H 9.084 0.004 1 199 24 24 VAL HA H 5.471 0.003 1 200 24 24 VAL HB H 1.946 0.008 1 201 24 24 VAL HG1 H 0.970 0.020 1 202 24 24 VAL HG2 H 0.974 0.001 1 203 24 24 VAL CA C 58.935 0.031 1 204 24 24 VAL CB C 35.827 0.098 1 205 24 24 VAL CG1 C 22.414 0.023 1 206 24 24 VAL CG2 C 21.471 0.055 1 207 24 24 VAL N N 117.889 0.028 1 208 25 25 GLU H H 9.013 0.003 1 209 25 25 GLU HA H 5.277 0.001 1 210 25 25 GLU HB2 H 1.996 0.018 1 211 25 25 GLU HB3 H 1.860 0.004 1 212 25 25 GLU HG2 H 2.091 0.006 1 213 25 25 GLU HG3 H 1.998 0.020 1 214 25 25 GLU CA C 54.878 0.058 1 215 25 25 GLU CB C 33.008 0.085 1 216 25 25 GLU CG C 37.040 0.046 1 217 25 25 GLU N N 124.883 0.043 1 218 26 26 ILE H H 9.521 0.004 1 219 26 26 ILE HA H 5.267 0.006 1 220 26 26 ILE HB H 1.900 0.020 1 221 26 26 ILE HG2 H 1.071 0.001 1 222 26 26 ILE HD1 H 0.875 0.020 1 223 26 26 ILE CA C 60.008 0.012 1 224 26 26 ILE CB C 41.733 0.107 1 225 26 26 ILE CG2 C 19.045 0.047 1 226 26 26 ILE CD1 C 14.782 0.042 1 227 26 26 ILE N N 126.747 0.050 1 228 27 27 GLN H H 8.851 0.006 1 229 27 27 GLN HA H 4.931 0.001 1 230 27 27 GLN HB2 H 1.999 0.004 1 231 27 27 GLN HB3 H 1.902 0.004 1 232 27 27 GLN HG2 H 2.193 0.020 1 233 27 27 GLN HG3 H 2.051 0.005 1 234 27 27 GLN HE21 H 7.264 0.005 1 235 27 27 GLN HE22 H 6.620 0.020 1 236 27 27 GLN CA C 54.917 0.045 1 237 27 27 GLN CB C 33.111 0.033 1 238 27 27 GLN CG C 34.178 0.023 1 239 27 27 GLN N N 124.818 0.035 1 240 27 27 GLN NE2 N 110.593 0.022 1 241 28 28 ALA H H 9.778 0.002 1 242 28 28 ALA HA H 4.831 0.020 1 243 28 28 ALA HB H 1.071 0.020 1 244 28 28 ALA CA C 50.633 0.200 1 245 28 28 ALA CB C 22.922 0.200 1 246 28 28 ALA N N 129.391 0.016 1 247 29 29 LYS H H 7.795 0.002 1 248 29 29 LYS HA H 4.434 0.020 1 249 29 29 LYS HB2 H 2.087 0.005 1 250 29 29 LYS HB3 H 1.756 0.020 1 251 29 29 LYS HG2 H 1.508 0.020 1 252 29 29 LYS HG3 H 1.329 0.020 1 253 29 29 LYS HD2 H 1.608 0.020 1 254 29 29 LYS HD3 H 1.608 0.020 1 255 29 29 LYS HE2 H 2.899 0.004 1 256 29 29 LYS HE3 H 2.899 0.004 1 257 29 29 LYS CA C 55.550 0.001 1 258 29 29 LYS CB C 31.794 0.049 1 259 29 29 LYS CG C 25.473 0.006 1 260 29 29 LYS CD C 28.945 0.200 1 261 29 29 LYS CE C 42.210 0.068 1 262 29 29 LYS N N 119.698 0.013 1 263 30 30 GLY H H 7.121 0.004 1 264 30 30 GLY HA2 H 4.197 0.020 1 265 30 30 GLY HA3 H 3.761 0.020 1 266 30 30 GLY CA C 44.560 0.016 1 267 30 30 GLY N N 106.253 0.015 1 268 31 31 PRO HA H 4.442 0.020 1 269 31 31 PRO HB2 H 2.247 0.020 1 270 31 31 PRO HB3 H 1.853 0.020 1 271 31 31 PRO HG2 H 2.049 0.020 1 272 31 31 PRO HG3 H 2.049 0.020 1 273 31 31 PRO HD2 H 3.531 0.020 1 274 31 31 PRO HD3 H 3.531 0.020 1 275 31 31 PRO CA C 63.726 0.200 1 276 31 31 PRO CB C 31.818 0.012 1 277 31 31 PRO CG C 27.306 0.200 1 278 31 31 PRO CD C 49.081 0.200 1 279 32 32 ALA H H 7.842 0.002 1 280 32 32 ALA HA H 5.177 0.020 1 281 32 32 ALA HB H 1.364 0.020 1 282 32 32 ALA CA C 51.166 0.200 1 283 32 32 ALA CB C 24.717 0.200 1 284 32 32 ALA N N 123.139 0.007 1 285 33 33 GLU H H 8.508 0.003 1 286 33 33 GLU HA H 5.123 0.020 1 287 33 33 GLU HB2 H 1.886 0.003 1 288 33 33 GLU HB3 H 1.886 0.003 1 289 33 33 GLU HG2 H 2.005 0.001 1 290 33 33 GLU HG3 H 2.005 0.001 1 291 33 33 GLU CA C 54.678 0.028 1 292 33 33 GLU CB C 34.900 0.028 1 293 33 33 GLU CG C 37.732 0.038 1 294 33 33 GLU N N 118.662 0.007 1 295 34 34 PHE H H 8.868 0.001 1 296 34 34 PHE HA H 5.123 0.020 1 297 34 34 PHE HB2 H 2.434 0.005 1 298 34 34 PHE HB3 H 2.336 0.016 1 299 34 34 PHE CA C 55.794 0.061 1 300 34 34 PHE CB C 42.353 0.038 1 301 34 34 PHE N N 123.521 0.009 1 302 35 35 GLU H H 8.691 0.005 1 303 35 35 GLU HA H 5.123 0.004 1 304 35 35 GLU HB2 H 1.886 0.003 1 305 35 35 GLU HB3 H 1.683 0.009 1 306 35 35 GLU HG2 H 2.069 0.014 1 307 35 35 GLU HG3 H 1.986 0.001 1 308 35 35 GLU CA C 54.831 0.031 1 309 35 35 GLU CB C 32.950 0.074 1 310 35 35 GLU CG C 36.248 0.092 1 311 35 35 GLU N N 126.091 0.025 1 312 36 36 GLY H H 8.309 0.002 1 313 36 36 GLY HA2 H 4.147 0.020 1 314 36 36 GLY HA3 H 3.655 0.020 1 315 36 36 GLY CA C 45.829 0.027 1 316 36 36 GLY N N 113.344 0.216 1 317 37 37 GLY H H 9.428 0.002 1 318 37 37 GLY HA2 H 4.036 0.020 1 319 37 37 GLY HA3 H 4.036 0.020 1 320 37 37 GLY CA C 47.160 0.050 1 321 37 37 GLY N N 112.359 0.003 1 322 38 38 GLY H H 8.810 0.001 1 323 38 38 GLY HA2 H 4.299 0.020 1 324 38 38 GLY HA3 H 3.709 0.020 1 325 38 38 GLY CA C 45.111 0.016 1 326 38 38 GLY N N 107.353 0.200 1 327 39 39 THR H H 7.780 0.020 1 328 39 39 THR HA H 4.682 0.020 1 329 39 39 THR HB H 4.246 0.020 1 330 39 39 THR HG2 H 1.267 0.020 1 331 39 39 THR CA C 61.302 0.200 1 332 39 39 THR CB C 71.521 0.200 1 333 39 39 THR CG2 C 21.279 0.200 1 334 39 39 THR N N 115.713 0.007 1 335 40 40 ARG H H 8.418 0.004 1 336 40 40 ARG HA H 5.316 0.020 1 337 40 40 ARG HB2 H 1.683 0.020 1 338 40 40 ARG HB3 H 1.683 0.020 1 339 40 40 ARG HG2 H 1.458 0.014 1 340 40 40 ARG HG3 H 1.367 0.014 1 341 40 40 ARG HD2 H 3.091 0.030 1 342 40 40 ARG HD3 H 3.091 0.030 1 343 40 40 ARG CA C 55.342 0.019 1 344 40 40 ARG CB C 32.879 0.065 1 345 40 40 ARG CG C 27.372 0.063 1 346 40 40 ARG CD C 43.585 0.014 1 347 40 40 ARG N N 125.058 0.026 1 348 41 41 THR H H 9.003 0.003 1 349 41 41 THR HA H 4.635 0.020 1 350 41 41 THR HB H 3.708 0.006 1 351 41 41 THR HG2 H 0.973 0.020 1 352 41 41 THR CA C 61.314 0.028 1 353 41 41 THR CB C 71.397 0.037 1 354 41 41 THR CG2 C 20.455 0.032 1 355 41 41 THR N N 120.829 0.037 1 356 42 42 ARG H H 8.513 0.003 1 357 42 42 ARG HA H 4.868 0.002 1 358 42 42 ARG HB2 H 1.819 0.004 1 359 42 42 ARG HB3 H 1.819 0.004 1 360 42 42 ARG HG2 H 1.704 0.020 1 361 42 42 ARG HG3 H 1.562 0.004 1 362 42 42 ARG HD2 H 3.170 0.004 1 363 42 42 ARG HD3 H 3.170 0.004 1 364 42 42 ARG CA C 55.878 0.042 1 365 42 42 ARG CB C 31.203 0.027 1 366 42 42 ARG CG C 27.974 0.040 1 367 42 42 ARG CD C 43.297 0.030 1 368 42 42 ARG N N 127.149 0.009 1 369 43 43 LEU H H 8.693 0.003 1 370 43 43 LEU HA H 4.657 0.017 1 371 43 43 LEU HB2 H 1.698 0.013 1 372 43 43 LEU HB3 H 1.561 0.003 1 373 43 43 LEU HG H 1.506 0.010 1 374 43 43 LEU HD1 H 0.778 0.001 1 375 43 43 LEU HD2 H 0.682 0.020 1 376 43 43 LEU CA C 53.644 0.055 1 377 43 43 LEU CB C 43.881 0.076 1 378 43 43 LEU CG C 27.222 0.090 1 379 43 43 LEU CD1 C 26.007 0.050 1 380 43 43 LEU CD2 C 23.451 0.051 1 381 43 43 LEU N N 124.444 0.031 1 382 44 44 ASN H H 8.928 0.003 1 383 44 44 ASN HA H 5.026 0.020 1 384 44 44 ASN HB2 H 2.777 0.020 1 385 44 44 ASN HB3 H 2.582 0.020 1 386 44 44 ASN HD21 H 7.824 0.001 1 387 44 44 ASN HD22 H 6.912 0.001 1 388 44 44 ASN CA C 50.948 0.024 1 389 44 44 ASN CB C 38.342 0.024 1 390 44 44 ASN N N 122.079 0.039 1 391 44 44 ASN ND2 N 114.941 0.017 1 392 45 45 PRO HA H 4.147 0.020 1 393 45 45 PRO HB2 H 1.900 0.020 1 394 45 45 PRO HB3 H 1.900 0.020 1 395 45 45 PRO HG2 H 2.177 0.002 1 396 45 45 PRO HG3 H 1.537 0.004 1 397 45 45 PRO HD2 H 3.667 0.020 1 398 45 45 PRO HD3 H 3.562 0.020 1 399 45 45 PRO CA C 63.895 0.041 1 400 45 45 PRO CB C 31.377 0.039 1 401 45 45 PRO CG C 27.796 0.038 1 402 45 45 PRO CD C 50.323 0.074 1 403 46 46 GLY H H 8.825 0.002 1 404 46 46 GLY HA2 H 4.239 0.020 1 405 46 46 GLY HA3 H 3.600 0.020 1 406 46 46 GLY CA C 45.603 0.013 1 407 46 46 GLY N N 112.024 0.021 1 408 47 47 GLU H H 7.737 0.001 1 409 47 47 GLU HA H 4.494 0.020 1 410 47 47 GLU HB2 H 2.142 0.020 1 411 47 47 GLU HB3 H 2.142 0.020 1 412 47 47 GLU HG2 H 2.201 0.020 1 413 47 47 GLU HG3 H 2.201 0.020 1 414 47 47 GLU CA C 55.855 0.200 1 415 47 47 GLU CB C 31.709 0.200 1 416 47 47 GLU CG C 36.846 0.200 1 417 47 47 GLU N N 121.082 0.014 1 418 48 48 SER H H 8.581 0.001 1 419 48 48 SER HA H 5.072 0.020 1 420 48 48 SER HB2 H 3.697 0.011 1 421 48 48 SER HB3 H 3.614 0.003 1 422 48 48 SER CA C 58.128 0.017 1 423 48 48 SER CB C 64.677 0.012 1 424 48 48 SER N N 118.362 0.007 1 425 49 49 TYR H H 9.157 0.002 1 426 49 49 TYR HA H 4.529 0.020 1 427 49 49 TYR HB2 H 2.483 0.020 1 428 49 49 TYR HB3 H 2.483 0.020 1 429 49 49 TYR CA C 57.621 0.200 1 430 49 49 TYR CB C 41.597 0.200 1 431 49 49 TYR N N 126.922 0.014 1 432 50 50 LYS H H 7.767 0.006 1 433 50 50 LYS HA H 5.122 0.020 1 434 50 50 LYS HB2 H 1.608 0.020 1 435 50 50 LYS HB3 H 1.510 0.020 1 436 50 50 LYS HG2 H 1.268 0.020 1 437 50 50 LYS HG3 H 1.176 0.020 1 438 50 50 LYS HD2 H 1.519 0.020 1 439 50 50 LYS HD3 H 1.519 0.020 1 440 50 50 LYS HE2 H 2.832 0.003 1 441 50 50 LYS HE3 H 2.832 0.003 1 442 50 50 LYS CA C 54.927 0.200 1 443 50 50 LYS CB C 34.692 0.001 1 444 50 50 LYS CG C 25.364 0.047 1 445 50 50 LYS CD C 29.389 0.200 1 446 50 50 LYS CE C 41.933 0.009 1 447 50 50 LYS N N 126.358 0.015 1 448 51 51 PHE H H 8.704 0.006 1 449 51 51 PHE HA H 4.550 0.020 1 450 51 51 PHE HB2 H 2.775 0.020 1 451 51 51 PHE HB3 H 2.641 0.020 1 452 51 51 PHE CA C 57.370 0.200 1 453 51 51 PHE CB C 43.050 0.040 1 454 51 51 PHE N N 122.624 0.037 1 455 52 52 GLU H H 7.719 0.002 1 456 52 52 GLU HA H 4.826 0.001 1 457 52 52 GLU HB2 H 1.676 0.004 1 458 52 52 GLU HB3 H 1.676 0.004 1 459 52 52 GLU HG2 H 1.886 0.020 1 460 52 52 GLU HG3 H 1.886 0.020 1 461 52 52 GLU CA C 54.100 0.014 1 462 52 52 GLU CB C 32.888 0.008 1 463 52 52 GLU CG C 35.817 0.010 1 464 52 52 GLU N N 125.804 0.019 1 465 53 53 ASN H H 8.032 0.003 1 466 53 53 ASN HA H 4.784 0.020 1 467 53 53 ASN HB2 H 3.419 0.001 1 468 53 53 ASN HB3 H 2.297 0.020 1 469 53 53 ASN HD21 H 8.210 0.001 1 470 53 53 ASN HD22 H 6.805 0.020 1 471 53 53 ASN CA C 51.074 0.200 1 472 53 53 ASN CB C 38.485 0.046 1 473 53 53 ASN N N 118.793 0.018 1 474 53 53 ASN ND2 N 111.753 0.013 1 475 54 54 LEU H H 8.733 0.002 1 476 54 54 LEU HA H 4.634 0.020 1 477 54 54 LEU HB2 H 1.746 0.020 1 478 54 54 LEU HB3 H 1.563 0.020 1 479 54 54 LEU HG H 1.381 0.020 1 480 54 54 LEU HD1 H 0.829 0.020 1 481 54 54 LEU HD2 H 0.679 0.020 1 482 54 54 LEU CA C 54.097 0.027 1 483 54 54 LEU CB C 40.833 0.200 1 484 54 54 LEU CG C 27.079 0.006 1 485 54 54 LEU CD1 C 25.406 0.047 1 486 54 54 LEU CD2 C 22.345 0.054 1 487 54 54 LEU N N 126.989 0.026 1 488 55 55 THR H H 8.206 0.001 1 489 55 55 THR HA H 4.812 0.005 1 490 55 55 THR HB H 4.549 0.005 1 491 55 55 THR HG2 H 1.318 0.020 1 492 55 55 THR CA C 60.924 0.011 1 493 55 55 THR CB C 70.660 0.007 1 494 55 55 THR CG2 C 21.260 0.011 1 495 55 55 THR N N 112.440 0.037 1 496 56 56 SER H H 8.208 0.002 1 497 56 56 SER HA H 4.491 0.020 1 498 56 56 SER HB2 H 4.086 0.010 1 499 56 56 SER HB3 H 3.929 0.029 1 500 56 56 SER CA C 58.328 0.016 1 501 56 56 SER CB C 64.220 0.032 1 502 56 56 SER N N 110.220 0.009 1 503 57 57 GLN H H 8.157 0.003 1 504 57 57 GLN HA H 4.977 0.020 1 505 57 57 GLN HB2 H 2.101 0.020 1 506 57 57 GLN HB3 H 1.850 0.020 1 507 57 57 GLN HG2 H 2.343 0.003 1 508 57 57 GLN HG3 H 2.343 0.003 1 509 57 57 GLN HE21 H 7.360 0.020 1 510 57 57 GLN HE22 H 6.779 0.020 1 511 57 57 GLN CA C 52.857 0.200 1 512 57 57 GLN CB C 30.953 0.001 1 513 57 57 GLN CG C 33.257 0.010 1 514 57 57 GLN N N 120.286 0.008 1 515 57 57 GLN NE2 N 111.940 0.006 1 516 58 58 PRO HA H 4.394 0.020 1 517 58 58 PRO HB2 H 2.198 0.020 1 518 58 58 PRO HB3 H 1.708 0.020 1 519 58 58 PRO HG2 H 2.144 0.020 1 520 58 58 PRO HG3 H 2.008 0.020 1 521 58 58 PRO HD2 H 3.852 0.020 1 522 58 58 PRO HD3 H 3.212 0.020 1 523 58 58 PRO CA C 63.132 0.200 1 524 58 58 PRO CB C 31.963 0.010 1 525 58 58 PRO CG C 27.871 0.018 1 526 58 58 PRO CD C 50.712 0.061 1 527 59 59 LEU H H 8.123 0.006 1 528 59 59 LEU HA H 4.737 0.020 1 529 59 59 LEU HB2 H 1.560 0.020 1 530 59 59 LEU HB3 H 1.560 0.020 1 531 59 59 LEU HG H 0.968 0.020 1 532 59 59 LEU HD1 H 1.025 0.020 1 533 59 59 LEU HD2 H 0.877 0.020 1 534 59 59 LEU CA C 53.310 0.200 1 535 59 59 LEU CB C 46.004 0.200 1 536 59 59 LEU CG C 26.183 0.200 1 537 59 59 LEU CD1 C 22.705 0.200 1 538 59 59 LEU CD2 C 21.285 0.200 1 539 59 59 LEU N N 123.017 0.026 1 540 60 60 ARG H H 8.454 0.003 1 541 60 60 ARG HA H 4.973 0.020 1 542 60 60 ARG HB2 H 1.549 0.008 1 543 60 60 ARG HB3 H 1.471 0.017 1 544 60 60 ARG HG2 H 1.461 0.020 1 545 60 60 ARG HG3 H 1.266 0.004 1 546 60 60 ARG HD2 H 3.016 0.004 1 547 60 60 ARG HD3 H 3.016 0.004 1 548 60 60 ARG CA C 55.059 0.018 1 549 60 60 ARG CB C 31.645 0.040 1 550 60 60 ARG CG C 27.647 0.066 1 551 60 60 ARG CD C 43.316 0.085 1 552 60 60 ARG N N 121.517 0.014 1 553 61 61 ILE H H 8.838 0.003 1 554 61 61 ILE HA H 4.585 0.001 1 555 61 61 ILE HB H 1.425 0.005 1 556 61 61 ILE HG2 H 0.293 0.001 1 557 61 61 ILE HD1 H 0.384 0.001 1 558 61 61 ILE CA C 58.653 0.047 1 559 61 61 ILE CB C 39.974 0.053 1 560 61 61 ILE CG2 C 18.328 0.066 1 561 61 61 ILE CD1 C 13.670 0.055 1 562 61 61 ILE N N 122.543 0.023 1 563 62 62 ARG H H 8.719 0.005 1 564 62 62 ARG HA H 4.873 0.005 1 565 62 62 ARG HB2 H 1.515 0.016 1 566 62 62 ARG HB3 H 1.515 0.016 1 567 62 62 ARG HG2 H 1.407 0.001 1 568 62 62 ARG HG3 H 1.318 0.005 1 569 62 62 ARG HD2 H 2.977 0.020 1 570 62 62 ARG HD3 H 2.977 0.020 1 571 62 62 ARG CA C 54.883 0.042 1 572 62 62 ARG CB C 33.080 0.056 1 573 62 62 ARG CG C 27.839 0.054 1 574 62 62 ARG CD C 43.344 0.034 1 575 62 62 ARG N N 123.128 0.019 1 576 63 63 LEU H H 8.808 0.004 1 577 63 63 LEU HA H 4.821 0.020 1 578 63 63 LEU HB2 H 1.263 0.020 1 579 63 63 LEU HB3 H 0.536 0.020 1 580 63 63 LEU HG H 1.412 0.020 1 581 63 63 LEU HD1 H 0.288 0.020 1 582 63 63 LEU HD2 H 0.583 0.020 1 583 63 63 LEU CA C 52.820 0.032 1 584 63 63 LEU CB C 42.840 0.044 1 585 63 63 LEU CG C 26.519 0.030 1 586 63 63 LEU CD1 C 24.840 0.028 1 587 63 63 LEU CD2 C 24.456 0.086 1 588 63 63 LEU N N 123.495 0.026 1 589 64 64 ARG H H 8.796 0.001 1 590 64 64 ARG HA H 5.010 0.020 1 591 64 64 ARG HB2 H 1.704 0.020 1 592 64 64 ARG HB3 H 1.561 0.020 1 593 64 64 ARG HG2 H 1.358 0.020 1 594 64 64 ARG HG3 H 1.272 0.020 1 595 64 64 ARG HD2 H 3.096 0.020 1 596 64 64 ARG HD3 H 3.096 0.020 1 597 64 64 ARG CA C 54.816 0.200 1 598 64 64 ARG CB C 34.047 0.040 1 599 64 64 ARG CG C 28.225 0.026 1 600 64 64 ARG CD C 43.160 0.200 1 601 64 64 ARG N N 119.981 0.019 1 602 65 65 ASN H H 7.999 0.002 1 603 65 65 ASN HA H 4.736 0.020 1 604 65 65 ASN HB2 H 3.319 0.003 1 605 65 65 ASN HB3 H 2.343 0.002 1 606 65 65 ASN HD21 H 7.850 0.020 1 607 65 65 ASN HD22 H 6.873 0.001 1 608 65 65 ASN CA C 52.656 0.033 1 609 65 65 ASN CB C 39.299 0.028 1 610 65 65 ASN N N 121.376 0.012 1 611 65 65 ASN ND2 N 111.535 0.004 1 612 66 66 LEU H H 8.153 0.006 1 613 66 66 LEU HA H 4.585 0.020 1 614 66 66 LEU HB2 H 1.710 0.020 1 615 66 66 LEU HB3 H 1.224 0.020 1 616 66 66 LEU HG H 1.425 0.020 1 617 66 66 LEU HD1 H 0.733 0.020 1 618 66 66 LEU HD2 H 0.686 0.020 1 619 66 66 LEU CA C 54.437 0.200 1 620 66 66 LEU CB C 41.808 0.008 1 621 66 66 LEU CG C 27.204 0.200 1 622 66 66 LEU CD1 C 25.726 0.200 1 623 66 66 LEU CD2 C 22.071 0.200 1 624 66 66 LEU N N 127.357 0.040 1 625 67 67 SER H H 8.881 0.001 1 626 67 67 SER HA H 4.640 0.001 1 627 67 67 SER HB2 H 4.194 0.001 1 628 67 67 SER HB3 H 4.050 0.001 1 629 67 67 SER CA C 57.159 0.028 1 630 67 67 SER CB C 65.632 0.026 1 631 67 67 SER N N 118.483 0.022 1 632 68 68 ASP H H 8.323 0.002 1 633 68 68 ASP HA H 4.641 0.020 1 634 68 68 ASP HB2 H 2.828 0.020 1 635 68 68 ASP HB3 H 2.684 0.020 1 636 68 68 ASP CA C 53.830 0.200 1 637 68 68 ASP CB C 40.942 0.018 1 638 68 68 ASP N N 116.914 0.007 1 639 69 69 THR H H 7.885 0.002 1 640 69 69 THR HA H 4.863 0.020 1 641 69 69 THR HB H 4.239 0.020 1 642 69 69 THR HG2 H 1.171 0.020 1 643 69 69 THR CA C 58.872 0.200 1 644 69 69 THR CB C 70.749 0.200 1 645 69 69 THR CG2 C 20.958 0.200 1 646 69 69 THR N N 112.909 0.012 1 647 70 70 PRO HA H 4.398 0.020 1 648 70 70 PRO HB2 H 2.193 0.020 1 649 70 70 PRO HB3 H 1.702 0.020 1 650 70 70 PRO HG2 H 2.118 0.020 1 651 70 70 PRO HG3 H 1.976 0.001 1 652 70 70 PRO HD2 H 3.819 0.001 1 653 70 70 PRO HD3 H 3.669 0.004 1 654 70 70 PRO CA C 63.906 0.200 1 655 70 70 PRO CB C 31.679 0.046 1 656 70 70 PRO CG C 28.354 0.200 1 657 70 70 PRO CD C 51.051 0.042 1 658 71 71 ILE H H 7.841 0.003 1 659 71 71 ILE HA H 4.737 0.004 1 660 71 71 ILE HB H 1.365 0.020 1 661 71 71 ILE HG2 H 0.636 0.020 1 662 71 71 ILE HD1 H 0.389 0.020 1 663 71 71 ILE CA C 58.799 0.023 1 664 71 71 ILE CB C 43.145 0.200 1 665 71 71 ILE CG2 C 17.597 0.200 1 666 71 71 ILE CD1 C 14.318 0.200 1 667 71 71 ILE N N 117.666 0.014 1 668 72 72 GLU H H 7.712 0.002 1 669 72 72 GLU HA H 5.025 0.020 1 670 72 72 GLU HB2 H 1.785 0.020 1 671 72 72 GLU HB3 H 1.785 0.020 1 672 72 72 GLU HG2 H 2.047 0.020 1 673 72 72 GLU HG3 H 1.856 0.020 1 674 72 72 GLU CA C 54.992 0.200 1 675 72 72 GLU CB C 32.877 0.200 1 676 72 72 GLU CG C 37.686 0.017 1 677 72 72 GLU N N 122.715 0.015 1 678 73 73 PHE H H 9.251 0.003 1 679 73 73 PHE HA H 5.127 0.001 1 680 73 73 PHE HB2 H 2.733 0.002 1 681 73 73 PHE HB3 H 2.519 0.010 1 682 73 73 PHE CA C 56.711 0.006 1 683 73 73 PHE CB C 41.985 0.055 1 684 73 73 PHE N N 122.799 0.035 1 685 74 74 ARG H H 8.953 0.002 1 686 74 74 ARG HA H 5.072 0.005 1 687 74 74 ARG HB2 H 1.902 0.001 1 688 74 74 ARG HB3 H 1.744 0.009 1 689 74 74 ARG HG2 H 1.562 0.005 1 690 74 74 ARG HG3 H 1.365 0.001 1 691 74 74 ARG HD2 H 3.104 0.020 1 692 74 74 ARG HD3 H 3.104 0.020 1 693 74 74 ARG CA C 55.025 0.048 1 694 74 74 ARG CB C 32.713 0.129 1 695 74 74 ARG CG C 27.387 0.114 1 696 74 74 ARG CD C 43.618 0.049 1 697 74 74 ARG N N 121.608 0.021 1 698 75 75 ILE H H 9.243 0.008 1 699 75 75 ILE HA H 4.825 0.020 1 700 75 75 ILE HB H 1.901 0.020 1 701 75 75 ILE HG2 H 0.825 0.005 1 702 75 75 ILE HD1 H 0.729 0.020 1 703 75 75 ILE CA C 60.950 0.200 1 704 75 75 ILE CB C 40.523 0.015 1 705 75 75 ILE CG2 C 18.279 0.078 1 706 75 75 ILE CD1 C 15.281 0.050 1 707 75 75 ILE N N 126.931 0.044 1 708 76 76 ARG H H 9.339 0.005 1 709 76 76 ARG HA H 5.314 0.004 1 710 76 76 ARG HB2 H 1.896 0.020 1 711 76 76 ARG HB3 H 1.805 0.020 1 712 76 76 ARG HG2 H 1.610 0.020 1 713 76 76 ARG HG3 H 1.513 0.020 1 714 76 76 ARG HD2 H 3.144 0.020 1 715 76 76 ARG HD3 H 3.144 0.020 1 716 76 76 ARG CA C 55.187 0.057 1 717 76 76 ARG CB C 33.276 0.024 1 718 76 76 ARG CG C 28.364 0.219 1 719 76 76 ARG CD C 43.543 0.200 1 720 76 76 ARG N N 129.118 0.031 1 721 77 77 GLU H H 8.877 0.012 1 722 77 77 GLU HA H 5.121 0.005 1 723 77 77 GLU HB2 H 2.144 0.020 1 724 77 77 GLU HB3 H 1.944 0.005 1 725 77 77 GLU HG2 H 2.189 0.005 1 726 77 77 GLU HG3 H 2.189 0.005 1 727 77 77 GLU CA C 55.382 0.083 1 728 77 77 GLU CB C 33.346 0.043 1 729 77 77 GLU CG C 37.060 0.143 1 730 77 77 GLU N N 125.236 0.023 1 731 78 78 GLU H H 8.682 0.003 1 732 78 78 GLU HA H 4.390 0.020 1 733 78 78 GLU HB2 H 2.090 0.020 1 734 78 78 GLU HB3 H 1.904 0.020 1 735 78 78 GLU HG2 H 2.155 0.020 1 736 78 78 GLU HG3 H 2.155 0.020 1 737 78 78 GLU CA C 57.947 0.005 1 738 78 78 GLU CB C 32.639 0.015 1 739 78 78 GLU CG C 36.821 0.023 1 740 78 78 GLU N N 127.995 0.010 1 stop_ save_