data_30240 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the de novo mini protein HHH_rd1_0142 ; _BMRB_accession_number 30240 _BMRB_flat_file_name bmr30240.str _Entry_type original _Submission_date 2017-01-31 _Accession_date 2017-01-31 _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 Houliston S. . . 2 Rocklin G. J. . 3 Lemak A. . . 4 Carter L. . . 5 Chidyausiku T. M. . 6 Baker D. . . 7 Arrowsmith C. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 242 "13C chemical shifts" 168 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30241 'de novo mini protein EEHEE_rd3_1049' 30242 'de novo mini protein EHEE_rd1_0284' stop_ _Original_release_date 2017-04-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Global analysis of protein folding using massively parallel design, synthesis, and testing ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28706065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rocklin Gabriel J. . 2 Chidyausiku Tamuka M. . 3 Goreshnik Inna . . 4 Ford Alex . . 5 Houliston Scott . . 6 Lemak Alexander . . 7 Carter Lauren . . 8 Ravichandran Rashmi . . 9 Mulligan Vikram K. . 10 Chevalier Aaron . . 11 Arrowsmith Cheryl H. . 12 Baker David . . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 357 _Journal_issue 6347 _Journal_ISSN 1095-9203 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 168 _Page_last 175 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HHH_rd1_0142 _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 5190.805 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; RKWEEIAERLREEFNINPEE AREAVEKAGGNEEEARRIVK KRL ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 LYS 3 TRP 4 GLU 5 GLU 6 ILE 7 ALA 8 GLU 9 ARG 10 LEU 11 ARG 12 GLU 13 GLU 14 PHE 15 ASN 16 ILE 17 ASN 18 PRO 19 GLU 20 GLU 21 ALA 22 ARG 23 GLU 24 ALA 25 VAL 26 GLU 27 LYS 28 ALA 29 GLY 30 GLY 31 ASN 32 GLU 33 GLU 34 GLU 35 ALA 36 ARG 37 ARG 38 ILE 39 VAL 40 LYS 41 LYS 42 ARG 43 LEU 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 'E. coli' 562 Bacteria . Escherichia coli 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 ; 150 mM unlabeled sodium chloride, 400 uM [U-13C; U-15N] protein, 50 mM unlabeled sodium phosphate, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-13C; U-15N]' 'sodium chloride' 150 mM unlabeled 'sodium phosphate' 50 mM unlabeled stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ABACUS _Version . loop_ _Vendor _Address _Electronic_address 'Lemak and Arrowsmith' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_13C_NOESY_(aromatic_and_aliphatic)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY (aromatic and aliphatic)' _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' 150 . mM pH 7.4 . pH pressure 1 . Pa temperature 298 . 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 indirect . . . 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 '3D 15N NOESY' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D 13C NOESY (aromatic and aliphatic)' 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 3 3 TRP HA H 4.461 0.04 1 2 3 3 TRP HB2 H 3.220 0.04 2 3 3 3 TRP HB3 H 3.220 0.04 2 4 3 3 TRP CA C 59.334 0.40 1 5 3 3 TRP CB C 27.762 0.40 1 6 4 4 GLU H H 8.724 0.04 1 7 4 4 GLU HA H 3.991 0.04 1 8 4 4 GLU HB2 H 1.948 0.04 2 9 4 4 GLU HB3 H 2.000 0.04 2 10 4 4 GLU HG2 H 2.257 0.04 2 11 4 4 GLU HG3 H 2.257 0.04 2 12 4 4 GLU CA C 59.975 0.40 1 13 4 4 GLU CB C 28.635 0.40 1 14 4 4 GLU CG C 36.315 0.40 1 15 4 4 GLU N N 120.432 0.40 1 16 5 5 GLU HA H 4.049 0.04 1 17 5 5 GLU HB2 H 2.047 0.04 2 18 5 5 GLU HB3 H 2.047 0.04 2 19 5 5 GLU HG2 H 2.243 0.04 2 20 5 5 GLU HG3 H 2.243 0.04 2 21 5 5 GLU C C 179.343 0.40 1 22 5 5 GLU CA C 59.218 0.40 1 23 5 5 GLU CB C 29.090 0.40 1 24 5 5 GLU CG C 36.254 0.40 1 25 6 6 ILE H H 7.574 0.04 1 26 6 6 ILE HA H 3.472 0.04 1 27 6 6 ILE HB H 1.794 0.04 1 28 6 6 ILE HG12 H 0.895 0.04 2 29 6 6 ILE HG13 H 1.753 0.04 2 30 6 6 ILE HG2 H 0.633 0.04 1 31 6 6 ILE HD1 H 0.737 0.04 1 32 6 6 ILE C C 177.812 0.40 1 33 6 6 ILE CA C 65.102 0.40 1 34 6 6 ILE CB C 37.943 0.40 1 35 6 6 ILE CG1 C 28.082 0.40 1 36 6 6 ILE CG2 C 17.786 0.40 1 37 6 6 ILE CD1 C 14.108 0.40 1 38 6 6 ILE N N 119.414 0.40 1 39 7 7 ALA H H 7.966 0.04 1 40 7 7 ALA HA H 3.684 0.04 1 41 7 7 ALA HB H 1.382 0.04 1 42 7 7 ALA C C 179.275 0.40 1 43 7 7 ALA CA C 55.731 0.40 1 44 7 7 ALA CB C 17.404 0.40 1 45 7 7 ALA N N 120.901 0.40 1 46 8 8 GLU H H 7.982 0.04 1 47 8 8 GLU HA H 4.001 0.04 1 48 8 8 GLU HB2 H 2.057 0.04 2 49 8 8 GLU HB3 H 2.057 0.04 2 50 8 8 GLU C C 178.796 0.40 1 51 8 8 GLU CA C 59.443 0.40 1 52 8 8 GLU CB C 29.233 0.40 1 53 8 8 GLU N N 117.519 0.40 1 54 9 9 ARG H H 7.537 0.04 1 55 9 9 ARG HA H 4.077 0.04 1 56 9 9 ARG HB2 H 1.801 0.04 2 57 9 9 ARG HB3 H 1.976 0.04 2 58 9 9 ARG HG2 H 1.548 0.04 2 59 9 9 ARG HG3 H 1.749 0.04 2 60 9 9 ARG HD2 H 3.091 0.04 2 61 9 9 ARG HD3 H 3.185 0.04 2 62 9 9 ARG C C 179.931 0.40 1 63 9 9 ARG CA C 59.810 0.40 1 64 9 9 ARG CB C 30.058 0.40 1 65 9 9 ARG CG C 28.485 0.40 1 66 9 9 ARG CD C 43.562 0.40 1 67 9 9 ARG N N 119.539 0.40 1 68 10 10 LEU H H 8.158 0.04 1 69 10 10 LEU HA H 4.186 0.04 1 70 10 10 LEU HB2 H 1.354 0.04 2 71 10 10 LEU HB3 H 1.964 0.04 2 72 10 10 LEU HG H 1.894 0.04 1 73 10 10 LEU HD1 H 0.699 0.04 2 74 10 10 LEU HD2 H 0.780 0.04 2 75 10 10 LEU C C 179.001 0.40 1 76 10 10 LEU CA C 58.094 0.40 1 77 10 10 LEU CB C 42.438 0.40 1 78 10 10 LEU CG C 26.700 0.40 1 79 10 10 LEU CD1 C 26.523 0.40 2 80 10 10 LEU CD2 C 23.526 0.40 2 81 10 10 LEU N N 119.872 0.40 1 82 11 11 ARG H H 8.180 0.04 1 83 11 11 ARG HA H 3.824 0.04 1 84 11 11 ARG HB2 H 1.775 0.04 2 85 11 11 ARG HB3 H 1.987 0.04 2 86 11 11 ARG HG2 H 1.600 0.04 2 87 11 11 ARG HG3 H 1.866 0.04 2 88 11 11 ARG HD2 H 3.140 0.04 2 89 11 11 ARG HD3 H 3.140 0.04 2 90 11 11 ARG C C 178.727 0.40 1 91 11 11 ARG CA C 60.076 0.40 1 92 11 11 ARG CB C 29.675 0.40 1 93 11 11 ARG CG C 26.504 0.40 1 94 11 11 ARG CD C 43.599 0.40 1 95 11 11 ARG N N 119.126 0.40 1 96 12 12 GLU H H 7.714 0.04 1 97 12 12 GLU HA H 3.959 0.04 1 98 12 12 GLU HB2 H 1.973 0.04 2 99 12 12 GLU HB3 H 2.023 0.04 2 100 12 12 GLU HG2 H 2.272 0.04 2 101 12 12 GLU HG3 H 2.151 0.04 2 102 12 12 GLU C C 178.126 0.40 1 103 12 12 GLU CA C 58.619 0.40 1 104 12 12 GLU CB C 29.935 0.40 1 105 12 12 GLU CG C 36.045 0.40 1 106 12 12 GLU N N 117.599 0.40 1 107 13 13 GLU H H 7.943 0.04 1 108 13 13 GLU HA H 3.743 0.04 1 109 13 13 GLU HB2 H 1.357 0.04 2 110 13 13 GLU HB3 H 1.739 0.04 2 111 13 13 GLU HG2 H 0.892 0.04 2 112 13 13 GLU HG3 H 1.797 0.04 2 113 13 13 GLU C C 177.907 0.40 1 114 13 13 GLU CA C 59.045 0.40 1 115 13 13 GLU CB C 30.105 0.40 1 116 13 13 GLU CG C 35.215 0.40 1 117 13 13 GLU N N 118.123 0.40 1 118 14 14 PHE H H 7.914 0.04 1 119 14 14 PHE HA H 4.545 0.04 1 120 14 14 PHE HB2 H 2.560 0.04 2 121 14 14 PHE HB3 H 3.171 0.04 2 122 14 14 PHE C C 174.995 0.40 1 123 14 14 PHE CA C 58.210 0.40 1 124 14 14 PHE CB C 40.715 0.40 1 125 14 14 PHE N N 112.375 0.40 1 126 15 15 ASN H H 8.097 0.04 1 127 15 15 ASN HA H 4.526 0.04 1 128 15 15 ASN HB2 H 2.642 0.04 2 129 15 15 ASN HB3 H 3.100 0.04 2 130 15 15 ASN HD21 H 6.707 0.04 2 131 15 15 ASN HD22 H 7.471 0.04 2 132 15 15 ASN C C 174.599 0.40 1 133 15 15 ASN CA C 54.138 0.40 1 134 15 15 ASN CB C 36.874 0.40 1 135 15 15 ASN N N 118.363 0.40 1 136 15 15 ASN ND2 N 111.975 0.40 1 137 16 16 ILE H H 6.766 0.04 1 138 16 16 ILE HA H 4.627 0.04 1 139 16 16 ILE HB H 2.050 0.04 1 140 16 16 ILE HG12 H 0.918 0.04 2 141 16 16 ILE HG13 H 1.239 0.04 2 142 16 16 ILE HG2 H 0.739 0.04 1 143 16 16 ILE HD1 H 0.581 0.04 1 144 16 16 ILE C C 175.023 0.40 1 145 16 16 ILE CA C 59.272 0.40 1 146 16 16 ILE CB C 39.905 0.40 1 147 16 16 ILE CG1 C 25.495 0.40 1 148 16 16 ILE CG2 C 17.540 0.40 1 149 16 16 ILE CD1 C 13.945 0.40 1 150 16 16 ILE N N 109.184 0.40 1 151 17 17 ASN H H 8.847 0.04 1 152 17 17 ASN HA H 4.809 0.04 1 153 17 17 ASN HB2 H 2.826 0.04 2 154 17 17 ASN HB3 H 3.003 0.04 2 155 17 17 ASN HD21 H 6.988 0.04 2 156 17 17 ASN HD22 H 7.601 0.04 2 157 17 17 ASN CA C 51.938 0.40 1 158 17 17 ASN CB C 37.466 0.40 1 159 17 17 ASN N N 120.486 0.40 1 160 17 17 ASN ND2 N 113.775 0.40 1 161 18 18 PRO HA H 4.036 0.04 1 162 18 18 PRO HB2 H 1.915 0.04 2 163 18 18 PRO HB3 H 2.347 0.04 2 164 18 18 PRO HG2 H 1.858 0.04 2 165 18 18 PRO HG3 H 2.178 0.04 2 166 18 18 PRO HD2 H 3.828 0.04 2 167 18 18 PRO HD3 H 3.774 0.04 2 168 18 18 PRO C C 178.974 0.40 1 169 18 18 PRO CA C 66.052 0.40 1 170 18 18 PRO CB C 32.026 0.40 1 171 18 18 PRO CG C 27.939 0.40 1 172 18 18 PRO CD C 50.573 0.40 1 173 19 19 GLU H H 8.726 0.04 1 174 19 19 GLU HA H 3.995 0.04 1 175 19 19 GLU HB2 H 1.832 0.04 2 176 19 19 GLU HB3 H 2.131 0.04 2 177 19 19 GLU HG2 H 2.313 0.04 2 178 19 19 GLU HG3 H 2.313 0.04 2 179 19 19 GLU C C 178.974 0.40 1 180 19 19 GLU CA C 59.920 0.40 1 181 19 19 GLU CB C 29.774 0.40 1 182 19 19 GLU CG C 36.660 0.40 1 183 19 19 GLU N N 118.141 0.40 1 184 20 20 GLU H H 7.812 0.04 1 185 20 20 GLU HA H 3.963 0.04 1 186 20 20 GLU HB2 H 1.812 0.04 2 187 20 20 GLU HB3 H 2.128 0.04 2 188 20 20 GLU HG2 H 2.139 0.04 2 189 20 20 GLU HG3 H 2.291 0.04 2 190 20 20 GLU C C 179.507 0.40 1 191 20 20 GLU CA C 58.741 0.40 1 192 20 20 GLU CB C 29.755 0.40 1 193 20 20 GLU CG C 36.725 0.40 1 194 20 20 GLU N N 120.857 0.40 1 195 21 21 ALA H H 7.827 0.04 1 196 21 21 ALA HA H 3.756 0.04 1 197 21 21 ALA HB H 1.412 0.04 1 198 21 21 ALA C C 178.030 0.40 1 199 21 21 ALA CA C 55.295 0.40 1 200 21 21 ALA CB C 18.630 0.40 1 201 21 21 ALA N N 122.064 0.40 1 202 22 22 ARG H H 8.037 0.04 1 203 22 22 ARG HA H 3.740 0.04 1 204 22 22 ARG HB2 H 1.810 0.04 2 205 22 22 ARG HB3 H 1.870 0.04 2 206 22 22 ARG HG2 H 1.413 0.04 2 207 22 22 ARG HG3 H 1.708 0.04 2 208 22 22 ARG HD2 H 3.117 0.04 2 209 22 22 ARG HD3 H 3.117 0.04 2 210 22 22 ARG CA C 59.670 0.40 1 211 22 22 ARG CB C 30.100 0.40 1 212 22 22 ARG CG C 28.080 0.40 1 213 22 22 ARG CD C 43.230 0.40 1 214 22 22 ARG N N 116.951 0.40 1 215 23 23 GLU HA H 3.973 0.04 1 216 23 23 GLU HB2 H 1.915 0.04 2 217 23 23 GLU HB3 H 2.022 0.04 2 218 23 23 GLU HG2 H 2.281 0.04 2 219 23 23 GLU HG3 H 2.281 0.04 2 220 23 23 GLU C C 178.427 0.40 1 221 23 23 GLU CA C 59.415 0.40 1 222 23 23 GLU CB C 29.630 0.40 1 223 23 23 GLU CG C 36.428 0.40 1 224 24 24 ALA H H 7.549 0.04 1 225 24 24 ALA HA H 3.860 0.04 1 226 24 24 ALA HB H 1.264 0.04 1 227 24 24 ALA C C 178.741 0.40 1 228 24 24 ALA CA C 55.452 0.40 1 229 24 24 ALA CB C 18.024 0.40 1 230 24 24 ALA N N 120.817 0.40 1 231 25 25 VAL H H 7.471 0.04 1 232 25 25 VAL HA H 3.021 0.04 1 233 25 25 VAL HB H 1.932 0.04 1 234 25 25 VAL HG1 H 0.789 0.04 2 235 25 25 VAL HG2 H 0.529 0.04 2 236 25 25 VAL C C 177.361 0.40 1 237 25 25 VAL CA C 67.015 0.40 1 238 25 25 VAL CB C 31.099 0.40 1 239 25 25 VAL CG1 C 23.772 0.40 2 240 25 25 VAL CG2 C 22.301 0.40 2 241 25 25 VAL N N 115.207 0.40 1 242 26 26 GLU H H 8.082 0.04 1 243 26 26 GLU HA H 3.833 0.04 1 244 26 26 GLU HB2 H 2.086 0.04 2 245 26 26 GLU HB3 H 2.086 0.04 2 246 26 26 GLU HG2 H 2.275 0.04 2 247 26 26 GLU HG3 H 2.433 0.04 2 248 26 26 GLU C C 181.220 0.40 1 249 26 26 GLU CA C 59.538 0.40 1 250 26 26 GLU CB C 29.097 0.40 1 251 26 26 GLU CG C 36.424 0.40 1 252 26 26 GLU N N 120.218 0.40 1 253 27 27 LYS H H 8.576 0.04 1 254 27 27 LYS HA H 3.911 0.04 1 255 27 27 LYS HB2 H 1.727 0.04 2 256 27 27 LYS HB3 H 1.806 0.04 2 257 27 27 LYS HG2 H 1.372 0.04 2 258 27 27 LYS HG3 H 1.527 0.04 2 259 27 27 LYS HD2 H 1.550 0.04 2 260 27 27 LYS HD3 H 1.550 0.04 2 261 27 27 LYS HE2 H 2.907 0.04 2 262 27 27 LYS HE3 H 2.907 0.04 2 263 27 27 LYS C C 178.181 0.40 1 264 27 27 LYS CA C 59.198 0.40 1 265 27 27 LYS CB C 32.257 0.40 1 266 27 27 LYS CG C 25.573 0.40 1 267 27 27 LYS CD C 28.906 0.40 1 268 27 27 LYS CE C 42.084 0.40 1 269 27 27 LYS N N 122.544 0.40 1 270 28 28 ALA H H 7.439 0.04 1 271 28 28 ALA HA H 4.135 0.04 1 272 28 28 ALA HB H 1.315 0.04 1 273 28 28 ALA C C 178.072 0.40 1 274 28 28 ALA CA C 51.413 0.40 1 275 28 28 ALA CB C 20.040 0.40 1 276 28 28 ALA N N 118.385 0.40 1 277 29 29 GLY H H 7.845 0.04 1 278 29 29 GLY HA2 H 3.632 0.04 2 279 29 29 GLY HA3 H 3.715 0.04 2 280 29 29 GLY C C 175.624 0.40 1 281 29 29 GLY CA C 46.790 0.40 1 282 29 29 GLY N N 111.256 0.40 1 283 30 30 GLY H H 7.575 0.04 1 284 30 30 GLY HA2 H 1.935 0.04 2 285 30 30 GLY HA3 H 3.234 0.04 2 286 30 30 GLY C C 171.491 0.40 1 287 30 30 GLY CA C 43.917 0.40 1 288 30 30 GLY N N 103.432 0.40 1 289 31 31 ASN H H 6.709 0.04 1 290 31 31 ASN HA H 4.501 0.04 1 291 31 31 ASN HB2 H 2.625 0.04 2 292 31 31 ASN HB3 H 2.895 0.04 2 293 31 31 ASN HD21 H 7.027 0.04 2 294 31 31 ASN HD22 H 7.680 0.04 2 295 31 31 ASN C C 174.882 0.40 1 296 31 31 ASN CA C 52.742 0.40 1 297 31 31 ASN CB C 39.013 0.40 1 298 31 31 ASN N N 118.044 0.40 1 299 31 31 ASN ND2 N 113.295 0.40 1 300 32 32 GLU H H 8.881 0.04 1 301 32 32 GLU HA H 3.450 0.04 1 302 32 32 GLU HB2 H 1.940 0.04 2 303 32 32 GLU HB3 H 1.940 0.04 2 304 32 32 GLU HG2 H 2.035 0.04 2 305 32 32 GLU HG3 H 2.128 0.04 2 306 32 32 GLU C C 176.663 0.40 1 307 32 32 GLU CA C 60.607 0.40 1 308 32 32 GLU CB C 29.506 0.40 1 309 32 32 GLU CG C 35.880 0.40 1 310 32 32 GLU N N 129.411 0.40 1 311 33 33 GLU H H 8.122 0.04 1 312 33 33 GLU HA H 3.916 0.04 1 313 33 33 GLU HB2 H 1.979 0.04 2 314 33 33 GLU HB3 H 1.979 0.04 2 315 33 33 GLU HG2 H 2.088 0.04 2 316 33 33 GLU HG3 H 2.310 0.04 2 317 33 33 GLU C C 179.602 0.40 1 318 33 33 GLU CA C 59.579 0.40 1 319 33 33 GLU CB C 29.029 0.40 1 320 33 33 GLU CG C 36.442 0.40 1 321 33 33 GLU N N 118.176 0.40 1 322 34 34 GLU H H 7.924 0.04 1 323 34 34 GLU HA H 4.122 0.04 1 324 34 34 GLU HB2 H 1.876 0.04 2 325 34 34 GLU HB3 H 1.876 0.04 2 326 34 34 GLU HG2 H 2.152 0.04 2 327 34 34 GLU HG3 H 2.222 0.04 2 328 34 34 GLU C C 177.989 0.40 1 329 34 34 GLU CA C 57.917 0.40 1 330 34 34 GLU CB C 28.975 0.40 1 331 34 34 GLU CG C 34.763 0.40 1 332 34 34 GLU N N 120.218 0.40 1 333 35 35 ALA H H 8.348 0.04 1 334 35 35 ALA HA H 3.683 0.04 1 335 35 35 ALA HB H 1.055 0.04 1 336 35 35 ALA C C 178.687 0.40 1 337 35 35 ALA CA C 55.159 0.40 1 338 35 35 ALA CB C 17.997 0.40 1 339 35 35 ALA N N 122.967 0.40 1 340 36 36 ARG H H 8.054 0.04 1 341 36 36 ARG HA H 3.540 0.04 1 342 36 36 ARG HB2 H 1.482 0.04 2 343 36 36 ARG HB3 H 1.857 0.04 2 344 36 36 ARG HD2 H 3.232 0.04 2 345 36 36 ARG HD3 H 3.177 0.04 2 346 36 36 ARG C C 177.587 0.40 1 347 36 36 ARG CA C 60.090 0.40 1 348 36 36 ARG CB C 29.806 0.40 1 349 36 36 ARG CD C 43.201 0.40 1 350 36 36 ARG N N 115.824 0.40 1 351 37 37 ARG H H 7.340 0.04 1 352 37 37 ARG HA H 3.733 0.04 1 353 37 37 ARG HB2 H 1.839 0.04 2 354 37 37 ARG HB3 H 1.839 0.04 2 355 37 37 ARG HG2 H 1.414 0.04 2 356 37 37 ARG HG3 H 1.708 0.04 2 357 37 37 ARG HD2 H 3.133 0.04 2 358 37 37 ARG HD3 H 3.133 0.04 2 359 37 37 ARG C C 178.933 0.40 1 360 37 37 ARG CA C 59.899 0.40 1 361 37 37 ARG CB C 30.344 0.40 1 362 37 37 ARG CG C 28.115 0.40 1 363 37 37 ARG CD C 43.399 0.40 1 364 37 37 ARG N N 118.349 0.40 1 365 38 38 ILE H H 7.870 0.04 1 366 38 38 ILE HA H 3.417 0.04 1 367 38 38 ILE HB H 1.845 0.04 1 368 38 38 ILE HG12 H 1.671 0.04 2 369 38 38 ILE HG13 H 0.900 0.04 2 370 38 38 ILE HG2 H 0.709 0.04 1 371 38 38 ILE HD1 H 0.739 0.04 1 372 38 38 ILE C C 178.550 0.40 1 373 38 38 ILE CA C 65.143 0.40 1 374 38 38 ILE CB C 38.175 0.40 1 375 38 38 ILE CG1 C 28.975 0.40 1 376 38 38 ILE CG2 C 16.573 0.40 1 377 38 38 ILE CD1 C 14.176 0.40 1 378 38 38 ILE N N 119.089 0.40 1 379 39 39 VAL H H 7.574 0.04 1 380 39 39 VAL HA H 3.346 0.04 1 381 39 39 VAL HB H 1.434 0.04 1 382 39 39 VAL HG1 H 0.579 0.04 2 383 39 39 VAL HG2 H 0.214 0.04 2 384 39 39 VAL C C 177.880 0.40 1 385 39 39 VAL CA C 65.510 0.40 1 386 39 39 VAL CB C 31.242 0.40 1 387 39 39 VAL CG1 C 22.607 0.40 2 388 39 39 VAL CG2 C 21.872 0.40 2 389 39 39 VAL N N 118.634 0.40 1 390 40 40 LYS H H 7.818 0.04 1 391 40 40 LYS HA H 3.632 0.04 1 392 40 40 LYS HB2 H 1.649 0.04 2 393 40 40 LYS HB3 H 1.706 0.04 2 394 40 40 LYS HG2 H 1.262 0.04 2 395 40 40 LYS HG3 H 1.396 0.04 2 396 40 40 LYS HD2 H 1.633 0.04 2 397 40 40 LYS HD3 H 1.633 0.04 2 398 40 40 LYS HE2 H 2.899 0.04 2 399 40 40 LYS HE3 H 2.899 0.04 2 400 40 40 LYS C C 177.976 0.40 1 401 40 40 LYS CA C 58.864 0.40 1 402 40 40 LYS CB C 32.250 0.40 1 403 40 40 LYS CG C 25.712 0.40 1 404 40 40 LYS CD C 29.308 0.40 1 405 40 40 LYS CE C 41.784 0.40 1 406 40 40 LYS N N 118.363 0.40 1 407 41 41 LYS H H 7.466 0.04 1 408 41 41 LYS HA H 4.060 0.04 1 409 41 41 LYS HB2 H 1.758 0.04 2 410 41 41 LYS HB3 H 1.758 0.04 2 411 41 41 LYS HG2 H 1.374 0.04 2 412 41 41 LYS HG3 H 1.461 0.04 2 413 41 41 LYS HD2 H 1.551 0.04 2 414 41 41 LYS HD3 H 1.551 0.04 2 415 41 41 LYS HE2 H 2.845 0.04 2 416 41 41 LYS HE3 H 2.845 0.04 2 417 41 41 LYS C C 176.855 0.40 1 418 41 41 LYS CA C 57.257 0.40 1 419 41 41 LYS CB C 32.250 0.40 1 420 41 41 LYS CG C 24.895 0.40 1 421 41 41 LYS CD C 29.090 0.40 1 422 41 41 LYS CE C 41.948 0.40 1 423 41 41 LYS N N 117.763 0.40 1 424 42 42 ARG H H 7.528 0.04 1 425 42 42 ARG HA H 4.245 0.04 1 426 42 42 ARG HB2 H 1.734 0.04 2 427 42 42 ARG HB3 H 1.848 0.04 2 428 42 42 ARG HG2 H 1.573 0.04 2 429 42 42 ARG HG3 H 1.573 0.04 2 430 42 42 ARG HD2 H 3.052 0.04 2 431 42 42 ARG HD3 H 3.052 0.04 2 432 42 42 ARG C C 175.489 0.40 1 433 42 42 ARG CA C 55.976 0.40 1 434 42 42 ARG CB C 30.276 0.40 1 435 42 42 ARG CG C 26.857 0.40 1 436 42 42 ARG CD C 43.419 0.40 1 437 42 42 ARG N N 118.633 0.40 1 438 43 43 LEU H H 7.297 0.04 1 439 43 43 LEU HA H 4.048 0.04 1 440 43 43 LEU HB2 H 1.534 0.04 2 441 43 43 LEU HB3 H 1.494 0.04 2 442 43 43 LEU HG H 1.595 0.04 1 443 43 43 LEU HD1 H 0.797 0.04 2 444 43 43 LEU HD2 H 0.742 0.04 2 445 43 43 LEU CA C 56.706 0.40 1 446 43 43 LEU CB C 43.105 0.40 1 447 43 43 LEU CG C 26.510 0.40 1 448 43 43 LEU CD1 C 25.733 0.40 2 449 43 43 LEU CD2 C 22.928 0.40 2 450 43 43 LEU N N 127.209 0.40 1 stop_ save_