data_30242 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the de novo mini protein EHEE_rd1_0284 ; _BMRB_accession_number 30242 _BMRB_flat_file_name bmr30242.str _Entry_type original _Submission_date 2017-02-01 _Accession_date 2017-02-01 _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" 174 "13C chemical shifts" 127 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30240 'de novo mini protein HHH_rd1_0142' 30241 'de novo mini protein EEHEE_rd3_1049' stop_ _Original_release_date 2017-04-21 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 EHEE_rd1_0284 _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 4973.368 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; TQTQEFDNEEEARKAEKELR KENRRVTVTQENGRWRVTWD ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLN 3 THR 4 GLN 5 GLU 6 PHE 7 ASP 8 ASN 9 GLU 10 GLU 11 GLU 12 ALA 13 ARG 14 LYS 15 ALA 16 GLU 17 LYS 18 GLU 19 LEU 20 ARG 21 LYS 22 GLU 23 ASN 24 ARG 25 ARG 26 VAL 27 THR 28 VAL 29 THR 30 GLN 31 GLU 32 ASN 33 GLY 34 ARG 35 TRP 36 ARG 37 VAL 38 THR 39 TRP 40 ASP 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 ; 400 uM [U-13C; U-15N] protein, 150 mM unlabelled sodium chloride, 50 mM unlabelled 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 unlabelled 'sodium phosphate' 50 mM unlabelled 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' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . 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_ save_software_4 _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 AvanceII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 . atm 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HBHA(CO)NH' 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 3.569 0.04 1 2 1 1 THR HB H 3.631 0.04 1 3 1 1 THR HG2 H 0.971 0.04 1 4 1 1 THR CA C 62.379 0.40 1 5 1 1 THR CB C 71.059 0.40 1 6 1 1 THR CG2 C 21.733 0.40 1 7 2 2 GLN HA H 4.086 0.04 1 8 2 2 GLN HB2 H 0.132 0.04 2 9 2 2 GLN HB3 H 0.841 0.04 2 10 2 2 GLN HG2 H 1.715 0.04 2 11 2 2 GLN HG3 H 1.715 0.04 2 12 2 2 GLN C C 173.066 0.40 1 13 2 2 GLN CA C 54.297 0.40 1 14 2 2 GLN CB C 30.514 0.40 1 15 2 2 GLN CG C 34.079 0.40 1 16 3 3 THR H H 7.712 0.04 1 17 3 3 THR HA H 5.452 0.04 1 18 3 3 THR HB H 3.703 0.04 1 19 3 3 THR HG2 H 0.908 0.04 1 20 3 3 THR C C 173.133 0.40 1 21 3 3 THR CA C 60.232 0.40 1 22 3 3 THR CB C 71.752 0.40 1 23 3 3 THR CG2 C 20.297 0.40 1 24 3 3 THR N N 112.539 0.40 1 25 4 4 GLN H H 9.109 0.04 1 26 4 4 GLN HA H 4.428 0.04 1 27 4 4 GLN HB2 H 1.885 0.04 2 28 4 4 GLN HB3 H 2.132 0.04 2 29 4 4 GLN HG2 H 1.964 0.04 2 30 4 4 GLN HG3 H 2.120 0.04 2 31 4 4 GLN C C 173.066 0.40 1 32 4 4 GLN CA C 55.422 0.40 1 33 4 4 GLN CB C 32.661 0.40 1 34 4 4 GLN CG C 34.025 0.40 1 35 4 4 GLN N N 125.603 0.40 1 36 5 5 GLU H H 8.268 0.04 1 37 5 5 GLU HA H 5.263 0.04 1 38 5 5 GLU HB2 H 1.760 0.04 2 39 5 5 GLU HB3 H 1.760 0.04 2 40 5 5 GLU HG2 H 1.966 0.04 2 41 5 5 GLU HG3 H 2.076 0.04 2 42 5 5 GLU C C 175.087 0.40 1 43 5 5 GLU CA C 54.836 0.40 1 44 5 5 GLU CB C 32.907 0.40 1 45 5 5 GLU CG C 37.064 0.40 1 46 5 5 GLU N N 123.204 0.40 1 47 6 6 PHE H H 9.310 0.04 1 48 6 6 PHE HA H 4.870 0.04 1 49 6 6 PHE HB2 H 2.727 0.04 2 50 6 6 PHE HB3 H 3.349 0.04 2 51 6 6 PHE HD1 H 7.156 0.04 3 52 6 6 PHE HD2 H 7.156 0.04 3 53 6 6 PHE HE1 H 7.091 0.04 3 54 6 6 PHE HE2 H 7.091 0.04 3 55 6 6 PHE HZ H 6.995 0.04 1 56 6 6 PHE CA C 56.736 0.40 1 57 6 6 PHE CB C 44.285 0.40 1 58 6 6 PHE CD1 C 132.101 0.40 3 59 6 6 PHE CD2 C 132.104 0.40 3 60 6 6 PHE CE1 C 130.943 0.40 3 61 6 6 PHE CE2 C 130.943 0.40 3 62 6 6 PHE CZ C 129.785 0.40 1 63 6 6 PHE N N 119.712 0.40 1 64 9 9 GLU HA H 2.066 0.04 1 65 9 9 GLU HB2 H 0.696 0.04 2 66 9 9 GLU HB3 H 1.150 0.04 2 67 9 9 GLU HG2 H 1.511 0.04 2 68 9 9 GLU HG3 H 1.511 0.04 2 69 9 9 GLU C C 177.278 0.40 1 70 9 9 GLU CA C 58.497 0.40 1 71 9 9 GLU CB C 29.258 0.40 1 72 9 9 GLU CG C 35.670 0.40 1 73 10 10 GLU H H 8.242 0.04 1 74 10 10 GLU HA H 3.554 0.04 1 75 10 10 GLU HB2 H 1.755 0.04 2 76 10 10 GLU HB3 H 1.900 0.04 2 77 10 10 GLU HG2 H 2.042 0.04 2 78 10 10 GLU HG3 H 2.042 0.04 2 79 10 10 GLU C C 179.839 0.40 1 80 10 10 GLU CA C 60.184 0.40 1 81 10 10 GLU CB C 28.504 0.40 1 82 10 10 GLU CG C 36.340 0.40 1 83 10 10 GLU N N 118.739 0.40 1 84 11 11 GLU H H 7.966 0.04 1 85 11 11 GLU HA H 3.615 0.04 1 86 11 11 GLU HB2 H 1.792 0.04 2 87 11 11 GLU HB3 H 1.792 0.04 2 88 11 11 GLU HG2 H 2.146 0.04 2 89 11 11 GLU HG3 H 2.394 0.04 2 90 11 11 GLU C C 178.558 0.40 1 91 11 11 GLU CA C 59.011 0.40 1 92 11 11 GLU CB C 30.083 0.40 1 93 11 11 GLU CG C 37.339 0.40 1 94 11 11 GLU N N 118.264 0.40 1 95 12 12 ALA H H 6.558 0.04 1 96 12 12 ALA HA H 2.877 0.04 1 97 12 12 ALA HB H 1.047 0.04 1 98 12 12 ALA CA C 54.286 0.40 1 99 12 12 ALA CB C 18.000 0.40 1 100 12 12 ALA N N 121.945 0.40 1 101 13 13 ARG H H 8.348 0.04 1 102 13 13 ARG HA H 3.991 0.04 1 103 13 13 ARG HB2 H 1.635 0.04 2 104 13 13 ARG HB3 H 1.747 0.04 2 105 13 13 ARG HG2 H 1.527 0.04 2 106 13 13 ARG HG3 H 1.527 0.04 2 107 13 13 ARG HD2 H 2.883 0.04 2 108 13 13 ARG HD3 H 2.976 0.04 2 109 13 13 ARG C C 179.603 0.40 1 110 13 13 ARG CA C 56.953 0.40 1 111 13 13 ARG CB C 28.396 0.40 1 112 13 13 ARG CG C 26.733 0.40 1 113 13 13 ARG CD C 42.358 0.40 1 114 13 13 ARG N N 115.390 0.40 1 115 14 14 LYS H H 7.643 0.04 1 116 14 14 LYS HA H 3.801 0.04 1 117 14 14 LYS HB2 H 1.642 0.04 2 118 14 14 LYS HB3 H 1.676 0.04 2 119 14 14 LYS HG2 H 1.181 0.04 2 120 14 14 LYS HG3 H 1.383 0.04 2 121 14 14 LYS HD2 H 1.510 0.04 2 122 14 14 LYS HD3 H 1.510 0.04 2 123 14 14 LYS HE2 H 2.786 0.04 2 124 14 14 LYS HE3 H 2.786 0.04 2 125 14 14 LYS C C 178.457 0.40 1 126 14 14 LYS CA C 59.717 0.40 1 127 14 14 LYS CB C 32.153 0.40 1 128 14 14 LYS CG C 25.056 0.40 1 129 14 14 LYS CD C 29.341 0.40 1 130 14 14 LYS CE C 41.927 0.40 1 131 14 14 LYS N N 122.492 0.40 1 132 15 15 ALA H H 7.071 0.04 1 133 15 15 ALA HA H 3.894 0.04 1 134 15 15 ALA HB H 1.181 0.04 1 135 15 15 ALA C C 179.400 0.40 1 136 15 15 ALA CA C 54.764 0.40 1 137 15 15 ALA CB C 17.892 0.40 1 138 15 15 ALA N N 122.040 0.40 1 139 16 16 GLU H H 8.246 0.04 1 140 16 16 GLU HA H 3.505 0.04 1 141 16 16 GLU HB2 H 1.705 0.04 2 142 16 16 GLU HB3 H 2.248 0.04 2 143 16 16 GLU HG2 H 1.912 0.04 2 144 16 16 GLU HG3 H 1.912 0.04 2 145 16 16 GLU C C 177.177 0.40 1 146 16 16 GLU CA C 59.538 0.40 1 147 16 16 GLU CB C 29.605 0.40 1 148 16 16 GLU CG C 35.419 0.40 1 149 16 16 GLU N N 118.311 0.40 1 150 17 17 LYS H H 7.740 0.04 1 151 17 17 LYS HA H 3.722 0.04 1 152 17 17 LYS HB2 H 1.764 0.04 2 153 17 17 LYS HB3 H 1.764 0.04 2 154 17 17 LYS HG2 H 1.249 0.04 2 155 17 17 LYS HG3 H 1.437 0.04 2 156 17 17 LYS HD2 H 1.513 0.04 2 157 17 17 LYS HD3 H 1.513 0.04 2 158 17 17 LYS HE2 H 2.809 0.04 2 159 17 17 LYS HE3 H 2.809 0.04 2 160 17 17 LYS C C 179.367 0.40 1 161 17 17 LYS CA C 59.747 0.40 1 162 17 17 LYS CB C 32.248 0.40 1 163 17 17 LYS CG C 25.029 0.40 1 164 17 17 LYS CD C 29.297 0.40 1 165 17 17 LYS CE C 41.867 0.40 1 166 17 17 LYS N N 117.765 0.40 1 167 18 18 GLU H H 7.448 0.04 1 168 18 18 GLU HA H 3.850 0.04 1 169 18 18 GLU HB2 H 1.878 0.04 2 170 18 18 GLU HB3 H 1.878 0.04 2 171 18 18 GLU HG2 H 2.181 0.04 2 172 18 18 GLU HG3 H 2.181 0.04 2 173 18 18 GLU C C 179.299 0.40 1 174 18 18 GLU CA C 58.832 0.40 1 175 18 18 GLU CB C 29.066 0.40 1 176 18 18 GLU CG C 35.622 0.40 1 177 18 18 GLU N N 118.620 0.40 1 178 19 19 LEU H H 7.970 0.04 1 179 19 19 LEU HA H 3.725 0.04 1 180 19 19 LEU HB2 H 0.607 0.04 2 181 19 19 LEU HB3 H 1.521 0.04 2 182 19 19 LEU HG H 1.146 0.04 1 183 19 19 LEU HD1 H -0.284 0.04 2 184 19 19 LEU HD2 H -0.276 0.04 2 185 19 19 LEU C C 179.872 0.40 1 186 19 19 LEU CA C 57.317 0.40 1 187 19 19 LEU CB C 42.615 0.40 1 188 19 19 LEU CG C 26.398 0.40 1 189 19 19 LEU CD1 C 25.489 0.40 2 190 19 19 LEU CD2 C 20.979 0.40 2 191 19 19 LEU N N 120.425 0.40 1 192 20 20 ARG H H 8.336 0.04 1 193 20 20 ARG HA H 4.038 0.04 1 194 20 20 ARG HG2 H 1.590 0.04 2 195 20 20 ARG HG3 H 1.766 0.04 2 196 20 20 ARG HD2 H 3.127 0.04 2 197 20 20 ARG HD3 H 3.127 0.04 2 198 20 20 ARG CA C 59.298 0.40 1 199 20 20 ARG CG C 28.289 0.40 1 200 20 20 ARG CD C 42.992 0.40 1 201 20 20 ARG N N 119.135 0.40 1 202 21 21 LYS HA H 4.009 0.04 1 203 21 21 LYS HB2 H 1.858 0.04 2 204 21 21 LYS HB3 H 1.858 0.04 2 205 21 21 LYS HG2 H 1.366 0.04 2 206 21 21 LYS HG3 H 1.519 0.04 2 207 21 21 LYS HD2 H 1.528 0.04 2 208 21 21 LYS HD3 H 1.573 0.04 2 209 21 21 LYS HE2 H 2.808 0.04 2 210 21 21 LYS HE3 H 2.848 0.04 2 211 21 21 LYS CA C 58.916 0.40 1 212 21 21 LYS CB C 32.129 0.40 1 213 21 21 LYS CG C 25.035 0.40 1 214 21 21 LYS CD C 29.330 0.40 1 215 21 21 LYS CE C 41.879 0.40 1 216 25 25 ARG HA H 4.366 0.04 1 217 25 25 ARG HB2 H 1.765 0.04 2 218 25 25 ARG HB3 H 1.860 0.04 2 219 25 25 ARG HG2 H 1.500 0.04 2 220 25 25 ARG HG3 H 1.637 0.04 2 221 25 25 ARG HD2 H 3.136 0.04 2 222 25 25 ARG HD3 H 3.136 0.04 2 223 25 25 ARG C C 175.424 0.40 1 224 25 25 ARG CA C 56.349 0.40 1 225 25 25 ARG CB C 30.059 0.40 1 226 25 25 ARG CG C 27.050 0.40 1 227 25 25 ARG CD C 43.303 0.40 1 228 26 26 VAL H H 8.099 0.04 1 229 26 26 VAL HA H 5.183 0.04 1 230 26 26 VAL HB H 1.818 0.04 1 231 26 26 VAL HG1 H 0.782 0.04 2 232 26 26 VAL HG2 H 0.888 0.04 2 233 26 26 VAL C C 174.885 0.40 1 234 26 26 VAL CA C 60.363 0.40 1 235 26 26 VAL CB C 34.845 0.40 1 236 26 26 VAL CG1 C 23.073 0.40 2 237 26 26 VAL CG2 C 21.984 0.40 2 238 26 26 VAL N N 124.415 0.40 1 239 27 27 THR H H 9.218 0.04 1 240 27 27 THR HA H 4.633 0.04 1 241 27 27 THR HB H 3.907 0.04 1 242 27 27 THR HG2 H 1.127 0.04 1 243 27 27 THR C C 173.167 0.40 1 244 27 27 THR CA C 61.320 0.40 1 245 27 27 THR CB C 71.525 0.40 1 246 27 27 THR CG2 C 21.529 0.40 1 247 27 27 THR N N 122.230 0.40 1 248 28 28 VAL H H 8.854 0.04 1 249 28 28 VAL HA H 5.236 0.04 1 250 28 28 VAL HB H 1.985 0.04 1 251 28 28 VAL HG1 H 0.859 0.04 2 252 28 28 VAL HG2 H 0.951 0.04 2 253 28 28 VAL C C 175.795 0.40 1 254 28 28 VAL CA C 61.284 0.40 1 255 28 28 VAL CB C 33.517 0.40 1 256 28 28 VAL CG1 C 21.601 0.40 2 257 28 28 VAL CG2 C 21.535 0.40 2 258 28 28 VAL N N 127.741 0.40 1 259 29 29 THR H H 9.227 0.04 1 260 29 29 THR HA H 4.620 0.04 1 261 29 29 THR HB H 3.984 0.04 1 262 29 29 THR HG2 H 1.041 0.04 1 263 29 29 THR CA C 59.729 0.40 1 264 29 29 THR CB C 71.896 0.40 1 265 29 29 THR CG2 C 22.415 0.40 1 266 29 29 THR N N 120.211 0.40 1 267 31 31 GLU HA H 4.279 0.04 1 268 31 31 GLU HG2 H 2.101 0.04 2 269 31 31 GLU HG3 H 2.252 0.04 2 270 31 31 GLU CA C 55.482 0.40 1 271 31 31 GLU CG C 36.185 0.40 1 272 33 33 GLY HA2 H 3.450 0.04 2 273 33 33 GLY HA3 H 4.006 0.04 2 274 33 33 GLY CA C 45.385 0.40 1 275 36 36 ARG HA H 5.118 0.04 1 276 36 36 ARG HB2 H 1.536 0.04 2 277 36 36 ARG HB3 H 1.693 0.04 2 278 36 36 ARG HG2 H 1.311 0.04 2 279 36 36 ARG HG3 H 1.376 0.04 2 280 36 36 ARG HD2 H 2.805 0.04 2 281 36 36 ARG HD3 H 3.042 0.04 2 282 36 36 ARG C C 174.649 0.40 1 283 36 36 ARG CA C 55.099 0.40 1 284 36 36 ARG CB C 32.865 0.40 1 285 36 36 ARG CG C 27.547 0.40 1 286 36 36 ARG CD C 43.088 0.40 1 287 37 37 VAL H H 9.265 0.04 1 288 37 37 VAL HA H 4.956 0.04 1 289 37 37 VAL HB H 2.273 0.04 1 290 37 37 VAL HG1 H 1.135 0.04 2 291 37 37 VAL HG2 H 0.870 0.04 2 292 37 37 VAL C C 174.784 0.40 1 293 37 37 VAL CA C 61.416 0.40 1 294 37 37 VAL CB C 33.888 0.40 1 295 37 37 VAL CG1 C 22.965 0.40 2 296 37 37 VAL CG2 C 22.020 0.40 2 297 37 37 VAL N N 127.408 0.40 1 298 38 38 THR H H 8.949 0.04 1 299 38 38 THR HA H 5.524 0.04 1 300 38 38 THR HB H 3.850 0.04 1 301 38 38 THR HG2 H 1.058 0.04 1 302 38 38 THR C C 173.470 0.40 1 303 38 38 THR CA C 61.105 0.40 1 304 38 38 THR CB C 71.310 0.40 1 305 38 38 THR CG2 C 21.469 0.40 1 306 38 38 THR N N 123.679 0.40 1 307 39 39 TRP H H 9.052 0.04 1 308 39 39 TRP HA H 5.831 0.04 1 309 39 39 TRP HB2 H 3.094 0.04 2 310 39 39 TRP HB3 H 3.094 0.04 2 311 39 39 TRP HD1 H 6.845 0.04 1 312 39 39 TRP HE1 H 9.898 0.04 1 313 39 39 TRP C C 172.830 0.40 1 314 39 39 TRP CA C 56.116 0.40 1 315 39 39 TRP CB C 34.211 0.40 1 316 39 39 TRP CD1 C 127.219 0.40 1 317 39 39 TRP N N 125.674 0.40 1 318 39 39 TRP NE1 N 129.043 0.40 1 319 40 40 ASP H H 8.139 0.04 1 320 40 40 ASP HA H 4.407 0.04 1 321 40 40 ASP HB2 H 2.578 0.04 2 322 40 40 ASP HB3 H 2.620 0.04 2 323 40 40 ASP CA C 55.661 0.40 1 324 40 40 ASP CB C 43.817 0.40 1 325 40 40 ASP N N 123.822 0.40 1 stop_ save_