data_30241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the de novo mini protein EEHEE_rd3_1049 ; _BMRB_accession_number 30241 _BMRB_flat_file_name bmr30241.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" 268 "13C chemical shifts" 202 "15N chemical shifts" 42 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' 30242 'de novo mini protein EHEE_rd1_0284' 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 EEHEE_rd3_1049 _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 7191.284 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MTTVKLGDIKVTFDNPEKAK KYAQKLAKIYQLTVHVHGDT IHVK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 THR 23 THR 24 VAL 25 LYS 26 LEU 27 GLY 28 ASP 29 ILE 30 LYS 31 VAL 32 THR 33 PHE 34 ASP 35 ASN 36 PRO 37 GLU 38 LYS 39 ALA 40 LYS 41 LYS 42 TYR 43 ALA 44 GLN 45 LYS 46 LEU 47 ALA 48 LYS 49 ILE 50 TYR 51 GLN 52 LEU 53 THR 54 VAL 55 HIS 56 VAL 57 HIS 58 GLY 59 ASP 60 THR 61 ILE 62 HIS 63 VAL 64 LYS 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 '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_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_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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' 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 HBHA(CO)NH' '2D 1H-15N HSQC' '3D CBCA(CO)NH' '2D 1H-13C 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 14 14 LEU HA H 4.249 0.04 1 2 14 14 LEU HB2 H 1.441 0.04 2 3 14 14 LEU HB3 H 1.497 0.04 2 4 14 14 LEU HD1 H 0.787 0.04 2 5 14 14 LEU HD2 H 0.734 0.04 2 6 14 14 LEU C C 177.015 0.40 1 7 14 14 LEU CA C 55.036 0.40 1 8 14 14 LEU CB C 42.331 0.40 1 9 14 14 LEU CD1 C 24.774 0.40 2 10 14 14 LEU CD2 C 23.379 0.40 2 11 15 15 VAL H H 7.978 0.04 1 12 15 15 VAL N N 122.552 0.40 1 13 16 16 PRO HA H 4.293 0.04 1 14 16 16 PRO HB2 H 1.769 0.04 2 15 16 16 PRO HB3 H 2.177 0.04 2 16 16 16 PRO HG2 H 1.833 0.04 2 17 16 16 PRO HG3 H 1.933 0.04 2 18 16 16 PRO HD2 H 3.540 0.04 2 19 16 16 PRO HD3 H 3.742 0.04 2 20 16 16 PRO C C 176.858 0.40 1 21 16 16 PRO CA C 63.113 0.40 1 22 16 16 PRO CB C 32.012 0.40 1 23 16 16 PRO CG C 27.314 0.40 1 24 16 16 PRO CD C 50.991 0.40 1 25 17 17 ARG H H 8.385 0.04 1 26 17 17 ARG N N 122.013 0.40 1 27 18 18 GLY HA2 H 3.491 0.04 2 28 18 18 GLY HA3 H 3.894 0.04 2 29 18 18 GLY C C 174.112 0.40 1 30 18 18 GLY CA C 47.407 0.40 1 31 19 19 SER H H 8.502 0.04 1 32 19 19 SER N N 126.324 0.40 1 33 20 20 HIS HA H 4.610 0.04 1 34 20 20 HIS HB2 H 2.997 0.04 2 35 20 20 HIS HB3 H 3.076 0.04 2 36 20 20 HIS C C 174.509 0.40 1 37 20 20 HIS CA C 55.778 0.40 1 38 20 20 HIS CB C 30.353 0.40 1 39 21 21 MET H H 8.115 0.04 1 40 21 21 MET HA H 4.663 0.04 1 41 21 21 MET HB2 H 1.732 0.04 2 42 21 21 MET HB3 H 1.840 0.04 2 43 21 21 MET HG2 H 2.303 0.04 2 44 21 21 MET HG3 H 2.442 0.04 2 45 21 21 MET C C 176.283 0.40 1 46 21 21 MET CA C 55.260 0.40 1 47 21 21 MET CB C 33.259 0.40 1 48 21 21 MET CG C 32.075 0.40 1 49 21 21 MET N N 121.856 0.40 1 50 22 22 THR H H 8.692 0.04 1 51 22 22 THR HA H 4.942 0.04 1 52 22 22 THR HB H 3.553 0.04 1 53 22 22 THR HG2 H 1.003 0.04 1 54 22 22 THR C C 173.571 0.40 1 55 22 22 THR CA C 62.356 0.40 1 56 22 22 THR CB C 71.308 0.40 1 57 22 22 THR CG2 C 21.507 0.40 1 58 22 22 THR N N 120.352 0.40 1 59 23 23 THR H H 8.731 0.04 1 60 23 23 THR HA H 4.921 0.04 1 61 23 23 THR HB H 3.916 0.04 1 62 23 23 THR HG2 H 0.961 0.04 1 63 23 23 THR C C 172.818 0.40 1 64 23 23 THR CA C 62.454 0.40 1 65 23 23 THR CB C 70.676 0.40 1 66 23 23 THR CG2 C 20.961 0.40 1 67 23 23 THR N N 124.393 0.40 1 68 24 24 VAL H H 9.496 0.04 1 69 24 24 VAL HA H 4.939 0.04 1 70 24 24 VAL HB H 2.170 0.04 1 71 24 24 VAL HG1 H 1.083 0.04 2 72 24 24 VAL HG2 H 0.881 0.04 2 73 24 24 VAL C C 174.331 0.40 1 74 24 24 VAL CA C 61.465 0.40 1 75 24 24 VAL CB C 33.420 0.40 1 76 24 24 VAL CG1 C 23.474 0.40 2 77 24 24 VAL CG2 C 21.112 0.40 2 78 24 24 VAL N N 126.953 0.40 1 79 25 25 LYS H H 9.064 0.04 1 80 25 25 LYS HA H 5.172 0.04 1 81 25 25 LYS HB2 H 1.120 0.04 2 82 25 25 LYS HB3 H 1.565 0.04 2 83 25 25 LYS HG2 H 1.056 0.04 2 84 25 25 LYS HG3 H 1.149 0.04 2 85 25 25 LYS HD2 H 1.377 0.04 2 86 25 25 LYS HD3 H 1.377 0.04 2 87 25 25 LYS HE2 H 2.784 0.04 2 88 25 25 LYS HE3 H 2.784 0.04 2 89 25 25 LYS C C 173.369 0.40 1 90 25 25 LYS CA C 55.005 0.40 1 91 25 25 LYS CB C 36.499 0.40 1 92 25 25 LYS CG C 25.332 0.40 1 93 25 25 LYS CD C 29.622 0.40 1 94 25 25 LYS CE C 41.795 0.40 1 95 25 25 LYS N N 129.569 0.40 1 96 26 26 LEU H H 8.315 0.04 1 97 26 26 LEU HA H 4.774 0.04 1 98 26 26 LEU HB2 H 1.138 0.04 2 99 26 26 LEU HB3 H 1.646 0.04 2 100 26 26 LEU HG H 1.299 0.04 1 101 26 26 LEU HD1 H 0.489 0.04 2 102 26 26 LEU HD2 H 0.513 0.04 2 103 26 26 LEU C C 176.618 0.40 1 104 26 26 LEU CA C 54.110 0.40 1 105 26 26 LEU CB C 43.898 0.40 1 106 26 26 LEU CG C 27.663 0.40 1 107 26 26 LEU CD1 C 25.756 0.40 2 108 26 26 LEU CD2 C 25.035 0.40 2 109 26 26 LEU N N 128.345 0.40 1 110 27 27 GLY H H 9.489 0.04 1 111 27 27 GLY HA2 H 3.578 0.04 2 112 27 27 GLY HA3 H 3.823 0.04 2 113 27 27 GLY C C 174.645 0.40 1 114 27 27 GLY CA C 47.372 0.40 1 115 27 27 GLY N N 118.500 0.40 1 116 28 28 ASP H H 8.731 0.04 1 117 28 28 ASP HA H 4.633 0.04 1 118 28 28 ASP HB2 H 2.488 0.04 2 119 28 28 ASP HB3 H 2.729 0.04 2 120 28 28 ASP C C 175.933 0.40 1 121 28 28 ASP CA C 54.566 0.40 1 122 28 28 ASP CB C 41.118 0.40 1 123 28 28 ASP N N 126.414 0.40 1 124 29 29 ILE H H 8.212 0.04 1 125 29 29 ILE HA H 4.035 0.04 1 126 29 29 ILE HB H 2.130 0.04 1 127 29 29 ILE HG12 H 1.125 0.04 2 128 29 29 ILE HG13 H 1.557 0.04 2 129 29 29 ILE HG2 H 0.818 0.04 1 130 29 29 ILE HD1 H 0.791 0.04 1 131 29 29 ILE C C 175.386 0.40 1 132 29 29 ILE CA C 61.302 0.40 1 133 29 29 ILE CB C 38.183 0.40 1 134 29 29 ILE CG1 C 27.471 0.40 1 135 29 29 ILE CG2 C 17.234 0.40 1 136 29 29 ILE CD1 C 12.549 0.40 1 137 29 29 ILE N N 122.440 0.40 1 138 30 30 LYS H H 8.398 0.04 1 139 30 30 LYS HA H 5.151 0.04 1 140 30 30 LYS HB2 H 1.448 0.04 2 141 30 30 LYS HB3 H 1.530 0.04 2 142 30 30 LYS HG2 H 1.028 0.04 2 143 30 30 LYS HG3 H 1.216 0.04 2 144 30 30 LYS HD2 H 1.526 0.04 2 145 30 30 LYS HD3 H 1.526 0.04 2 146 30 30 LYS HE2 H 2.791 0.04 2 147 30 30 LYS HE3 H 2.791 0.04 2 148 30 30 LYS C C 175.395 0.40 1 149 30 30 LYS CA C 54.857 0.40 1 150 30 30 LYS CB C 35.146 0.40 1 151 30 30 LYS CG C 25.018 0.40 1 152 30 30 LYS CD C 29.285 0.40 1 153 30 30 LYS CE C 41.864 0.40 1 154 30 30 LYS N N 127.335 0.40 1 155 31 31 VAL H H 8.784 0.04 1 156 31 31 VAL HA H 4.228 0.04 1 157 31 31 VAL HB H 1.762 0.04 1 158 31 31 VAL HG1 H 0.388 0.04 2 159 31 31 VAL HG2 H 0.829 0.04 2 160 31 31 VAL C C 174.566 0.40 1 161 31 31 VAL CA C 61.209 0.40 1 162 31 31 VAL CB C 35.136 0.40 1 163 31 31 VAL CG1 C 22.199 0.40 2 164 31 31 VAL CG2 C 20.984 0.40 2 165 31 31 VAL N N 123.989 0.40 1 166 32 32 THR H H 8.228 0.04 1 167 32 32 THR HA H 5.002 0.04 1 168 32 32 THR HB H 3.822 0.04 1 169 32 32 THR HG2 H 1.022 0.04 1 170 32 32 THR C C 173.407 0.40 1 171 32 32 THR CA C 61.177 0.40 1 172 32 32 THR CB C 70.785 0.40 1 173 32 32 THR CG2 C 22.088 0.40 1 174 32 32 THR N N 118.825 0.40 1 175 33 33 PHE H H 8.919 0.04 1 176 33 33 PHE HA H 4.617 0.04 1 177 33 33 PHE HB2 H 2.633 0.04 2 178 33 33 PHE HB3 H 3.142 0.04 2 179 33 33 PHE HD1 H 7.101 0.04 3 180 33 33 PHE HD2 H 7.101 0.04 3 181 33 33 PHE CA C 56.973 0.40 1 182 33 33 PHE CB C 44.428 0.40 1 183 33 33 PHE CD1 C 131.925 0.40 3 184 33 33 PHE CD2 C 131.925 0.40 3 185 33 33 PHE N N 119.993 0.40 1 186 36 36 PRO HA H 4.094 0.04 1 187 36 36 PRO HB2 H 1.905 0.04 2 188 36 36 PRO HB3 H 2.283 0.04 2 189 36 36 PRO HG2 H 1.942 0.04 2 190 36 36 PRO HG3 H 1.996 0.04 2 191 36 36 PRO HD2 H 3.851 0.04 2 192 36 36 PRO HD3 H 3.851 0.04 2 193 36 36 PRO C C 178.604 0.40 1 194 36 36 PRO CA C 64.785 0.40 1 195 36 36 PRO CB C 32.092 0.40 1 196 36 36 PRO CG C 27.023 0.40 1 197 36 36 PRO CD C 51.409 0.40 1 198 37 37 GLU H H 7.922 0.04 1 199 37 37 GLU HA H 3.954 0.04 1 200 37 37 GLU HB2 H 1.945 0.04 2 201 37 37 GLU HB3 H 2.036 0.04 2 202 37 37 GLU HG2 H 2.197 0.04 2 203 37 37 GLU HG3 H 2.197 0.04 2 204 37 37 GLU C C 179.494 0.40 1 205 37 37 GLU CA C 59.412 0.40 1 206 37 37 GLU CB C 28.704 0.40 1 207 37 37 GLU CG C 36.365 0.40 1 208 37 37 GLU N N 119.431 0.40 1 209 38 38 LYS H H 7.663 0.04 1 210 38 38 LYS HA H 3.759 0.04 1 211 38 38 LYS HB2 H 1.797 0.04 2 212 38 38 LYS HB3 H 1.797 0.04 2 213 38 38 LYS HG2 H 1.349 0.04 2 214 38 38 LYS HG3 H 1.480 0.04 2 215 38 38 LYS HD2 H 1.740 0.04 2 216 38 38 LYS HD3 H 1.796 0.04 2 217 38 38 LYS HE2 H 2.962 0.04 2 218 38 38 LYS HE3 H 2.962 0.04 2 219 38 38 LYS C C 179.004 0.40 1 220 38 38 LYS CA C 59.017 0.40 1 221 38 38 LYS CB C 32.250 0.40 1 222 38 38 LYS CG C 25.803 0.40 1 223 38 38 LYS CD C 29.430 0.40 1 224 38 38 LYS CE C 42.132 0.40 1 225 38 38 LYS N N 119.919 0.40 1 226 39 39 ALA H H 6.970 0.04 1 227 39 39 ALA HA H 2.355 0.04 1 228 39 39 ALA HB H 1.037 0.04 1 229 39 39 ALA C C 178.042 0.40 1 230 39 39 ALA CA C 54.017 0.40 1 231 39 39 ALA CB C 19.368 0.40 1 232 39 39 ALA N N 121.205 0.40 1 233 40 40 LYS H H 7.815 0.04 1 234 40 40 LYS HA H 3.538 0.04 1 235 40 40 LYS HB2 H 1.712 0.04 2 236 40 40 LYS HB3 H 1.777 0.04 2 237 40 40 LYS HG2 H 1.225 0.04 2 238 40 40 LYS HG3 H 1.318 0.04 2 239 40 40 LYS HD2 H 1.564 0.04 2 240 40 40 LYS HD3 H 1.564 0.04 2 241 40 40 LYS HE2 H 2.729 0.04 2 242 40 40 LYS HE3 H 2.729 0.04 2 243 40 40 LYS CA C 60.141 0.40 1 244 40 40 LYS CB C 31.965 0.40 1 245 40 40 LYS CG C 25.663 0.40 1 246 40 40 LYS CD C 29.209 0.40 1 247 40 40 LYS CE C 41.766 0.40 1 248 40 40 LYS N N 117.658 0.40 1 249 41 41 LYS H H 7.563 0.04 1 250 41 41 LYS HA H 3.916 0.04 1 251 41 41 LYS HB2 H 1.724 0.04 2 252 41 41 LYS HB3 H 1.767 0.04 2 253 41 41 LYS HG2 H 1.370 0.04 2 254 41 41 LYS HG3 H 1.508 0.04 2 255 41 41 LYS HD2 H 1.573 0.04 2 256 41 41 LYS HD3 H 1.606 0.04 2 257 41 41 LYS HE2 H 2.875 0.04 2 258 41 41 LYS HE3 H 2.875 0.04 2 259 41 41 LYS CA C 59.356 0.40 1 260 41 41 LYS CB C 32.290 0.40 1 261 41 41 LYS CG C 25.373 0.40 1 262 41 41 LYS CD C 29.103 0.40 1 263 41 41 LYS CE C 41.969 0.40 1 264 41 41 LYS N N 118.107 0.40 1 265 42 42 TYR H H 7.577 0.04 1 266 42 42 TYR HA H 4.216 0.04 1 267 42 42 TYR HB2 H 2.653 0.04 2 268 42 42 TYR HB3 H 2.927 0.04 2 269 42 42 TYR HD1 H 7.061 0.04 3 270 42 42 TYR HD2 H 7.061 0.04 3 271 42 42 TYR C C 177.077 0.40 1 272 42 42 TYR CA C 61.211 0.40 1 273 42 42 TYR CB C 39.005 0.40 1 274 42 42 TYR CD1 C 132.875 0.40 3 275 42 42 TYR CD2 C 132.875 0.40 3 276 42 42 TYR N N 121.519 0.40 1 277 43 43 ALA H H 8.468 0.04 1 278 43 43 ALA HA H 3.611 0.04 1 279 43 43 ALA HB H 1.324 0.04 1 280 43 43 ALA C C 178.658 0.40 1 281 43 43 ALA CA C 55.118 0.40 1 282 43 43 ALA CB C 19.240 0.40 1 283 43 43 ALA N N 120.397 0.40 1 284 44 44 GLN H H 8.149 0.04 1 285 44 44 GLN HA H 3.727 0.04 1 286 44 44 GLN HB2 H 1.932 0.04 2 287 44 44 GLN HB3 H 2.096 0.04 2 288 44 44 GLN HG2 H 2.336 0.04 2 289 44 44 GLN HG3 H 2.468 0.04 2 290 44 44 GLN C C 178.631 0.40 1 291 44 44 GLN CA C 58.612 0.40 1 292 44 44 GLN CB C 28.163 0.40 1 293 44 44 GLN CG C 34.023 0.40 1 294 44 44 GLN N N 114.829 0.40 1 295 45 45 LYS H H 7.565 0.04 1 296 45 45 LYS HA H 3.939 0.04 1 297 45 45 LYS HB2 H 1.815 0.04 2 298 45 45 LYS HB3 H 1.914 0.04 2 299 45 45 LYS HG2 H 1.171 0.04 2 300 45 45 LYS HG3 H 1.436 0.04 2 301 45 45 LYS HD2 H 1.602 0.04 2 302 45 45 LYS HD3 H 1.648 0.04 2 303 45 45 LYS HE2 H 2.878 0.04 2 304 45 45 LYS HE3 H 2.878 0.04 2 305 45 45 LYS C C 178.768 0.40 1 306 45 45 LYS CA C 59.484 0.40 1 307 45 45 LYS CB C 31.651 0.40 1 308 45 45 LYS CG C 24.826 0.40 1 309 45 45 LYS CD C 29.465 0.40 1 310 45 45 LYS CE C 42.039 0.40 1 311 45 45 LYS N N 121.901 0.40 1 312 46 46 LEU H H 7.817 0.04 1 313 46 46 LEU HA H 3.810 0.04 1 314 46 46 LEU HB2 H 1.219 0.04 2 315 46 46 LEU HB3 H 1.780 0.04 2 316 46 46 LEU HG H 1.240 0.04 1 317 46 46 LEU HD1 H 0.620 0.04 2 318 46 46 LEU HD2 H 0.672 0.04 2 319 46 46 LEU C C 178.797 0.40 1 320 46 46 LEU CA C 57.455 0.40 1 321 46 46 LEU CB C 42.556 0.40 1 322 46 46 LEU CG C 25.838 0.40 1 323 46 46 LEU CD1 C 25.745 0.40 2 324 46 46 LEU CD2 C 22.210 0.40 2 325 46 46 LEU N N 118.309 0.40 1 326 47 47 ALA H H 8.452 0.04 1 327 47 47 ALA HA H 3.483 0.04 1 328 47 47 ALA HB H 1.228 0.04 1 329 47 47 ALA C C 179.644 0.40 1 330 47 47 ALA CA C 55.507 0.40 1 331 47 47 ALA CB C 17.571 0.40 1 332 47 47 ALA N N 119.791 0.40 1 333 48 48 LYS H H 7.476 0.04 1 334 48 48 LYS HA H 4.026 0.04 1 335 48 48 LYS HB2 H 1.836 0.04 2 336 48 48 LYS HB3 H 1.890 0.04 2 337 48 48 LYS HG2 H 1.321 0.04 2 338 48 48 LYS HG3 H 1.448 0.04 2 339 48 48 LYS HD2 H 1.606 0.04 2 340 48 48 LYS HD3 H 1.606 0.04 2 341 48 48 LYS HE2 H 2.870 0.04 2 342 48 48 LYS HE3 H 2.870 0.04 2 343 48 48 LYS C C 179.412 0.40 1 344 48 48 LYS CA C 58.789 0.40 1 345 48 48 LYS CB C 32.276 0.40 1 346 48 48 LYS CG C 24.760 0.40 1 347 48 48 LYS CD C 29.099 0.40 1 348 48 48 LYS CE C 42.050 0.40 1 349 48 48 LYS N N 116.625 0.40 1 350 49 49 ILE H H 7.806 0.04 1 351 49 49 ILE HA H 3.498 0.04 1 352 49 49 ILE HB H 1.404 0.04 1 353 49 49 ILE HG12 H 0.885 0.04 2 354 49 49 ILE HG13 H 1.387 0.04 2 355 49 49 ILE HG2 H 0.124 0.04 1 356 49 49 ILE HD1 H 0.603 0.04 1 357 49 49 ILE C C 177.987 0.40 1 358 49 49 ILE CA C 64.935 0.40 1 359 49 49 ILE CB C 38.535 0.40 1 360 49 49 ILE CG1 C 28.245 0.40 1 361 49 49 ILE CG2 C 16.083 0.40 1 362 49 49 ILE CD1 C 13.595 0.40 1 363 49 49 ILE N N 119.162 0.40 1 364 50 50 TYR H H 7.783 0.04 1 365 50 50 TYR HA H 4.369 0.04 1 366 50 50 TYR HB2 H 2.346 0.04 2 367 50 50 TYR HB3 H 3.158 0.04 2 368 50 50 TYR HD1 H 7.141 0.04 3 369 50 50 TYR HD2 H 7.141 0.04 3 370 50 50 TYR C C 178.426 0.40 1 371 50 50 TYR CA C 58.606 0.40 1 372 50 50 TYR CB C 38.551 0.40 1 373 50 50 TYR CD1 C 132.945 0.40 3 374 50 50 TYR CD2 C 132.945 0.40 3 375 50 50 TYR N N 114.705 0.40 1 376 51 51 GLN H H 7.565 0.04 1 377 51 51 GLN HA H 3.959 0.04 1 378 51 51 GLN HB2 H 2.260 0.04 2 379 51 51 GLN HB3 H 2.123 0.04 2 380 51 51 GLN HG2 H 2.171 0.04 2 381 51 51 GLN HG3 H 2.223 0.04 2 382 51 51 GLN C C 174.995 0.40 1 383 51 51 GLN CA C 56.920 0.40 1 384 51 51 GLN CB C 25.700 0.40 1 385 51 51 GLN CG C 34.487 0.40 1 386 51 51 GLN N N 118.084 0.40 1 387 52 52 LEU H H 8.340 0.04 1 388 52 52 LEU HA H 4.783 0.04 1 389 52 52 LEU HB2 H 1.079 0.04 2 390 52 52 LEU HB3 H 1.619 0.04 2 391 52 52 LEU HG H 1.458 0.04 1 392 52 52 LEU HD1 H 0.606 0.04 2 393 52 52 LEU HD2 H 0.772 0.04 2 394 52 52 LEU C C 175.310 0.40 1 395 52 52 LEU CA C 52.851 0.40 1 396 52 52 LEU CB C 45.829 0.40 1 397 52 52 LEU CG C 26.192 0.40 1 398 52 52 LEU CD1 C 26.686 0.40 2 399 52 52 LEU CD2 C 21.867 0.40 2 400 52 52 LEU N N 120.262 0.40 1 401 53 53 THR H H 8.695 0.04 1 402 53 53 THR HA H 4.587 0.04 1 403 53 53 THR HB H 3.972 0.04 1 404 53 53 THR HG2 H 0.962 0.04 1 405 53 53 THR C C 172.715 0.40 1 406 53 53 THR CA C 61.459 0.40 1 407 53 53 THR CB C 71.638 0.40 1 408 53 53 THR CG2 C 21.577 0.40 1 409 53 53 THR N N 113.639 0.40 1 410 54 54 VAL H H 8.252 0.04 1 411 54 54 VAL HA H 4.261 0.04 1 412 54 54 VAL HB H 1.801 0.04 1 413 54 54 VAL HG2 H 0.671 0.04 2 414 54 54 VAL C C 175.536 0.40 1 415 54 54 VAL CA C 63.034 0.40 1 416 54 54 VAL CB C 32.514 0.40 1 417 54 54 VAL CG2 C 22.170 0.40 2 418 54 54 VAL N N 122.339 0.40 1 419 55 55 HIS H H 9.072 0.04 1 420 55 55 HIS HA H 4.651 0.04 1 421 55 55 HIS HB2 H 2.879 0.04 2 422 55 55 HIS HB3 H 3.018 0.04 2 423 55 55 HIS HD2 H 6.791 0.04 1 424 55 55 HIS C C 173.982 0.40 1 425 55 55 HIS CA C 54.900 0.40 1 426 55 55 HIS CB C 32.845 0.40 1 427 55 55 HIS CD2 C 120.125 0.40 1 428 55 55 HIS N N 128.076 0.40 1 429 56 56 VAL H H 8.847 0.04 1 430 56 56 VAL HA H 4.128 0.04 1 431 56 56 VAL HB H 1.952 0.04 1 432 56 56 VAL HG2 H 0.817 0.04 2 433 56 56 VAL C C 175.167 0.40 1 434 56 56 VAL CA C 63.114 0.40 1 435 56 56 VAL CB C 32.513 0.40 1 436 56 56 VAL CG2 C 20.984 0.40 2 437 56 56 VAL N N 125.898 0.40 1 438 57 57 HIS H H 8.888 0.04 1 439 57 57 HIS HA H 4.838 0.04 1 440 57 57 HIS HB2 H 2.926 0.04 2 441 57 57 HIS HB3 H 3.112 0.04 2 442 57 57 HIS HD2 H 6.801 0.04 1 443 57 57 HIS CA C 54.630 0.40 1 444 57 57 HIS CB C 30.965 0.40 1 445 57 57 HIS CD2 C 119.695 0.40 1 446 57 57 HIS N N 129.333 0.40 1 447 59 59 ASP HA H 4.727 0.04 1 448 59 59 ASP HB2 H 2.818 0.04 2 449 59 59 ASP HB3 H 3.028 0.04 2 450 59 59 ASP C C 174.646 0.40 1 451 59 59 ASP CA C 54.675 0.40 1 452 59 59 ASP CB C 41.022 0.40 1 453 60 60 THR H H 7.835 0.04 1 454 60 60 THR HA H 4.989 0.04 1 455 60 60 THR HB H 3.994 0.04 1 456 60 60 THR HG2 H 0.661 0.04 1 457 60 60 THR C C 171.887 0.40 1 458 60 60 THR CA C 61.728 0.40 1 459 60 60 THR CB C 70.936 0.40 1 460 60 60 THR CG2 C 20.926 0.40 1 461 60 60 THR N N 116.131 0.40 1 462 61 61 ILE H H 9.314 0.04 1 463 61 61 ILE HA H 4.524 0.04 1 464 61 61 ILE HB H 1.733 0.04 1 465 61 61 ILE HG12 H 0.818 0.04 2 466 61 61 ILE HG13 H 1.446 0.04 2 467 61 61 ILE HG2 H 0.628 0.04 1 468 61 61 ILE HD1 H 0.556 0.04 1 469 61 61 ILE C C 174.255 0.40 1 470 61 61 ILE CA C 60.432 0.40 1 471 61 61 ILE CB C 39.086 0.40 1 472 61 61 ILE CG1 C 26.831 0.40 1 473 61 61 ILE CG2 C 19.013 0.40 1 474 61 61 ILE CD1 C 13.619 0.40 1 475 61 61 ILE N N 126.728 0.40 1 476 62 62 HIS H H 9.321 0.04 1 477 62 62 HIS HA H 5.069 0.04 1 478 62 62 HIS HB2 H 2.883 0.04 2 479 62 62 HIS HB3 H 2.965 0.04 2 480 62 62 HIS HD2 H 6.811 0.04 1 481 62 62 HIS C C 174.830 0.40 1 482 62 62 HIS CA C 55.105 0.40 1 483 62 62 HIS CB C 33.868 0.40 1 484 62 62 HIS CD2 C 119.605 0.40 1 485 62 62 HIS N N 127.745 0.40 1 486 63 63 VAL H H 8.692 0.04 1 487 63 63 VAL HA H 4.912 0.04 1 488 63 63 VAL HB H 2.030 0.04 1 489 63 63 VAL HG1 H 0.671 0.04 2 490 63 63 VAL HG2 H 0.842 0.04 2 491 63 63 VAL C C 174.591 0.40 1 492 63 63 VAL CA C 61.665 0.40 1 493 63 63 VAL CB C 31.273 0.40 1 494 63 63 VAL CG1 C 22.518 0.40 2 495 63 63 VAL CG2 C 21.495 0.40 2 496 63 63 VAL N N 126.010 0.40 1 497 64 64 LYS H H 8.879 0.04 1 498 64 64 LYS HA H 4.363 0.04 1 499 64 64 LYS HB2 H 1.630 0.04 2 500 64 64 LYS HB3 H 1.688 0.04 2 501 64 64 LYS HG2 H 0.897 0.04 2 502 64 64 LYS HG3 H 1.025 0.04 2 503 64 64 LYS HD2 H 1.103 0.04 2 504 64 64 LYS HD3 H 1.213 0.04 2 505 64 64 LYS HE2 H 2.247 0.04 2 506 64 64 LYS HE3 H 2.247 0.04 2 507 64 64 LYS CA C 57.676 0.40 1 508 64 64 LYS CB C 34.046 0.40 1 509 64 64 LYS CG C 23.629 0.40 1 510 64 64 LYS CD C 29.340 0.40 1 511 64 64 LYS CE C 41.341 0.40 1 512 64 64 LYS N N 128.345 0.40 1 stop_ save_