data_7101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mistranslation of a computationally designed protein yields an exceptionally stable homodimer: Implications for protein evolution and engineering. ; _BMRB_accession_number 7101 _BMRB_flat_file_name bmr7101.str _Entry_type original _Submission_date 2006-05-05 _Accession_date 2006-05-09 _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 Dantas G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 314 "13C chemical shifts" 223 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-17 original author . stop_ _Original_release_date 2006-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mis-translation of a computationally designed protein yields an exceptionally stable homodimer: Implications for protein evolution and engineering.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16949611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas G. . . 2 Watters A. L. . 3 Lunde B. M. . 4 Eletr Z. M. . 5 Isern N. G. . 6 Roseman T. . . 7 Lipfert J. . . 8 Doniach S. . . 9 Tompa M. . . 10 Kuhlman B. . . 11 Stoddard B. L. . 12 Varani G. . . 13 Baker D. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 362 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1004 _Page_last 1024 _Year 2006 _Details . loop_ _Keyword 'Obligate symmetric homo-dimer' stop_ save_ ################################## # Molecular system description # ################################## save_system_CFr _Saveframe_category molecular_system _Mol_system_name 'Designed protein TOP7' _Abbreviation_common 'Designed protein TOP7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DESIGNED PROTEIN TOP7, chain 1' $CFr 'DESIGNED PROTEIN TOP7, chain 2' $CFr stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'DESIGNED PROTEIN TOP7, chain 1' 1 'DESIGNED PROTEIN TOP7, chain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CFr _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Designed protein TOP7' _Abbreviation_common 'Designed protein TOP7' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MERVRISITARTKKEAEKFA AILIKVFAELGYNDINVTWD GDTVTVEGQLEGGSLEHHHH HH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 1 GLU 3 2 ARG 4 3 VAL 5 4 ARG 6 5 ILE 7 6 SER 8 7 ILE 9 8 THR 10 9 ALA 11 10 ARG 12 11 THR 13 12 LYS 14 13 LYS 15 14 GLU 16 15 ALA 17 16 GLU 18 17 LYS 19 18 PHE 20 19 ALA 21 20 ALA 22 21 ILE 23 22 LEU 24 23 ILE 25 24 LYS 26 25 VAL 27 26 PHE 28 27 ALA 29 28 GLU 30 29 LEU 31 30 GLY 32 31 TYR 33 32 ASN 34 33 ASP 35 34 ILE 36 35 ASN 37 36 VAL 38 37 THR 39 38 TRP 40 39 ASP 41 40 GLY 42 41 ASP 43 42 THR 44 43 VAL 45 44 THR 46 45 VAL 47 46 GLU 48 47 GLY 49 48 GLN 50 49 LEU 51 50 GLU 52 51 GLY 53 52 GLY 54 53 SER 55 54 LEU 56 55 GLU 57 56 HIS 58 57 HIS 59 58 HIS 60 59 HIS 61 60 HIS 62 61 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2GJH "Nmr Structure Of Cfr (C-Terminal Fragment Of Computationally Designed Novel-Topology Protein Top7)" 100.00 62 100.00 100.00 4.36e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $CFr . . . . . . ; This protein was computationally designed de novo, and hence has no natural source. The protein was produced from a synthetic gene. ; 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 $CFr 'recombinant technology' 'Escherichia coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CFr 1 mM . 'phosphate buffer' 25 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CFr 1 mM . 'phosphate buffer' 25 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CFr 1 mM '[U-15N; U-13C]' 'phosphate buffer' 25 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CFr 1 mM [U-15N] 'phosphate buffer' 25 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task refinement 'structure solution' stop_ _Details 'P.Guntert et al.' save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Task 'data analysis' stop_ _Details 'G. Cornilescu et al.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details 'F. Delaglio et al.' save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Task 'data analysis' stop_ _Details 'T. Goddard and D. Kneller' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-filtered_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DESIGNED PROTEIN TOP7, chain 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 2 GLU CA C 56.088 0.400 1 2 1 2 GLU HA H 4.553 0.020 1 3 1 2 GLU CB C 31.409 0.400 1 4 1 2 GLU HB2 H 2.221 0.020 2 5 1 2 GLU HB3 H 1.977 0.020 2 6 1 2 GLU CG C 36.235 0.400 1 7 1 2 GLU HG2 H 2.316 0.020 1 8 1 2 GLU HG3 H 2.316 0.020 1 9 1 2 GLU C C 175.060 0.400 1 10 2 3 ARG N N 122.521 0.400 1 11 2 3 ARG H H 8.309 0.020 1 12 2 3 ARG CA C 55.582 0.400 1 13 2 3 ARG HA H 5.154 0.020 1 14 2 3 ARG CB C 32.981 0.400 1 15 2 3 ARG HB2 H 1.793 0.020 2 16 2 3 ARG HB3 H 1.690 0.020 2 17 2 3 ARG CG C 27.654 0.400 1 18 2 3 ARG HG2 H 1.593 0.020 2 19 2 3 ARG HG3 H 1.461 0.020 2 20 2 3 ARG HD2 H 3.105 0.020 1 21 2 3 ARG HD3 H 3.105 0.020 1 22 2 3 ARG C C 175.393 0.400 1 23 3 4 VAL N N 124.242 0.400 1 24 3 4 VAL H H 8.548 0.020 1 25 3 4 VAL CA C 61.473 0.400 1 26 3 4 VAL HA H 4.558 0.020 1 27 3 4 VAL CB C 34.217 0.400 1 28 3 4 VAL HB H 1.591 0.020 1 29 3 4 VAL HG1 H 0.901 0.020 2 30 3 4 VAL HG2 H 0.144 0.020 2 31 3 4 VAL CG1 C 22.540 0.400 1 32 3 4 VAL CG2 C 20.264 0.400 1 33 3 4 VAL C C 173.279 0.400 1 34 4 5 ARG N N 126.145 0.400 1 35 4 5 ARG H H 8.382 0.020 1 36 4 5 ARG CA C 55.069 0.400 1 37 4 5 ARG HA H 4.904 0.020 1 38 4 5 ARG CB C 33.462 0.400 1 39 4 5 ARG HB2 H 1.601 0.020 1 40 4 5 ARG HB3 H 1.601 0.020 1 41 4 5 ARG CG C 27.856 0.400 1 42 4 5 ARG HG2 H 1.343 0.020 2 43 4 5 ARG HG3 H 1.293 0.020 2 44 4 5 ARG CD C 43.527 0.400 1 45 4 5 ARG HD2 H 3.069 0.020 1 46 4 5 ARG HD3 H 3.069 0.020 1 47 4 5 ARG C C 174.550 0.400 1 48 5 6 ILE N N 127.166 0.400 1 49 5 6 ILE H H 9.204 0.020 1 50 5 6 ILE CA C 59.989 0.400 1 51 5 6 ILE HA H 5.128 0.020 1 52 5 6 ILE CB C 40.196 0.400 1 53 5 6 ILE HB H 1.732 0.020 1 54 5 6 ILE HG2 H 0.598 0.020 1 55 5 6 ILE CG2 C 17.711 0.400 1 56 5 6 ILE CG1 C 27.516 0.400 1 57 5 6 ILE HG12 H 0.687 0.020 2 58 5 6 ILE HG13 H 1.355 0.020 2 59 5 6 ILE HD1 H 0.129 0.020 1 60 5 6 ILE CD1 C 14.045 0.400 1 61 5 6 ILE C C 174.398 0.400 1 62 6 7 SER N N 122.437 0.400 1 63 6 7 SER H H 9.041 0.020 1 64 6 7 SER CA C 56.849 0.400 1 65 6 7 SER HA H 5.416 0.020 1 66 6 7 SER CB C 65.223 0.400 1 67 6 7 SER HB2 H 3.593 0.020 2 68 6 7 SER HB3 H 3.505 0.020 2 69 6 7 SER C C 173.308 0.400 1 70 7 8 ILE N N 126.120 0.400 1 71 7 8 ILE H H 9.416 0.020 1 72 7 8 ILE CA C 60.869 0.400 1 73 7 8 ILE HA H 4.601 0.020 1 74 7 8 ILE CB C 40.252 0.400 1 75 7 8 ILE HB H 1.801 0.020 1 76 7 8 ILE HG2 H 0.604 0.020 1 77 7 8 ILE CG2 C 17.356 0.400 1 78 7 8 ILE CG1 C 27.690 0.400 1 79 7 8 ILE HG12 H 1.383 0.020 2 80 7 8 ILE HG13 H 0.698 0.020 2 81 7 8 ILE HD1 H 0.626 0.020 1 82 7 8 ILE CD1 C 14.798 0.400 1 83 7 8 ILE C C 174.122 0.400 1 84 8 9 THR N N 122.634 0.400 1 85 8 9 THR H H 8.623 0.020 1 86 8 9 THR CA C 62.238 0.400 1 87 8 9 THR HA H 4.738 0.020 1 88 8 9 THR CB C 70.432 0.400 1 89 8 9 THR HB H 3.924 0.020 1 90 8 9 THR HG2 H 1.218 0.020 1 91 8 9 THR CG2 C 21.042 0.400 1 92 8 9 THR C C 172.655 0.400 1 93 9 10 ALA N N 129.051 0.400 1 94 9 10 ALA H H 8.839 0.020 1 95 9 10 ALA CA C 50.366 0.400 1 96 9 10 ALA HA H 5.093 0.020 1 97 9 10 ALA HB H 1.557 0.020 1 98 9 10 ALA CB C 22.848 0.400 1 99 9 10 ALA C C 176.082 0.400 1 100 10 11 ARG N N 120.616 0.400 1 101 10 11 ARG H H 9.208 0.020 1 102 10 11 ARG CA C 58.363 0.400 1 103 10 11 ARG HA H 4.369 0.020 1 104 10 11 ARG CB C 30.529 0.400 1 105 10 11 ARG HB2 H 2.075 0.020 1 106 10 11 ARG HB3 H 2.075 0.020 1 107 10 11 ARG CG C 27.841 0.400 1 108 10 11 ARG HG2 H 1.832 0.020 1 109 10 11 ARG HG3 H 1.832 0.020 1 110 10 11 ARG CD C 43.009 0.400 1 111 10 11 ARG HD2 H 3.327 0.020 2 112 10 11 ARG HD3 H 3.286 0.020 2 113 10 11 ARG C C 177.239 0.400 1 114 11 12 THR N N 107.346 0.400 1 115 11 12 THR H H 7.811 0.020 1 116 11 12 THR HA H 4.752 0.020 1 117 11 12 THR CB C 71.798 0.400 1 118 11 12 THR HB H 4.432 0.020 1 119 11 12 THR HG2 H 1.274 0.020 1 120 11 12 THR CG2 C 21.744 0.400 1 121 11 12 THR C C 174.423 0.400 1 122 12 13 LYS N N 125.748 0.400 1 123 12 13 LYS H H 8.817 0.020 1 124 12 13 LYS HA H 4.761 0.020 1 125 12 13 LYS CB C 32.301 0.400 1 126 12 13 LYS HB2 H 1.832 0.020 2 127 12 13 LYS HB3 H 1.715 0.020 2 128 12 13 LYS CG C 22.482 0.400 1 129 12 13 LYS HG2 H 1.274 0.020 1 130 12 13 LYS HG3 H 1.274 0.020 1 131 12 13 LYS C C 178.382 0.400 1 132 13 14 LYS N N 116.771 0.400 1 133 13 14 LYS H H 8.279 0.020 1 134 13 14 LYS CA C 59.180 0.400 1 135 13 14 LYS HA H 4.127 0.020 1 136 13 14 LYS CB C 32.267 0.400 1 137 13 14 LYS HB2 H 1.835 0.020 2 138 13 14 LYS HB3 H 1.768 0.020 2 139 13 14 LYS CG C 24.994 0.400 1 140 13 14 LYS HG2 H 1.501 0.020 2 141 13 14 LYS HG3 H 1.427 0.020 2 142 13 14 LYS CD C 29.174 0.400 1 143 13 14 LYS HD2 H 1.680 0.020 1 144 13 14 LYS HD3 H 1.680 0.020 1 145 13 14 LYS CE C 42.024 0.400 1 146 13 14 LYS HE2 H 2.968 0.020 1 147 13 14 LYS HE3 H 2.968 0.020 1 148 13 14 LYS C C 179.401 0.400 1 149 14 15 GLU N N 119.811 0.400 1 150 14 15 GLU H H 7.618 0.020 1 151 14 15 GLU CA C 58.892 0.400 1 152 14 15 GLU HA H 4.196 0.020 1 153 14 15 GLU CB C 30.057 0.400 1 154 14 15 GLU HB2 H 2.118 0.020 2 155 14 15 GLU HB3 H 2.078 0.020 2 156 14 15 GLU HG2 H 2.364 0.020 1 157 14 15 GLU HG3 H 2.364 0.020 1 158 14 15 GLU C C 178.334 0.400 1 159 15 16 ALA N N 121.810 0.400 1 160 15 16 ALA H H 7.731 0.020 1 161 15 16 ALA CA C 55.975 0.400 1 162 15 16 ALA HA H 3.925 0.020 1 163 15 16 ALA HB H 1.542 0.020 1 164 15 16 ALA CB C 17.968 0.400 1 165 15 16 ALA C C 179.815 0.400 1 166 16 17 GLU N N 116.701 0.400 1 167 16 17 GLU H H 8.858 0.020 1 168 16 17 GLU CA C 59.804 0.400 1 169 16 17 GLU HA H 3.999 0.020 1 170 16 17 GLU CB C 30.063 0.400 1 171 16 17 GLU HB2 H 2.319 0.020 2 172 16 17 GLU HB3 H 2.116 0.020 2 173 16 17 GLU CG C 37.560 0.400 1 174 16 17 GLU HG2 H 2.618 0.020 2 175 16 17 GLU HG3 H 2.342 0.020 2 176 16 17 GLU C C 179.056 0.400 1 177 17 18 LYS N N 121.275 0.400 1 178 17 18 LYS H H 7.694 0.020 1 179 17 18 LYS CA C 59.472 0.400 1 180 17 18 LYS HA H 4.034 0.020 1 181 17 18 LYS CB C 32.136 0.400 1 182 17 18 LYS HB2 H 1.929 0.020 1 183 17 18 LYS HB3 H 1.929 0.020 1 184 17 18 LYS CG C 24.383 0.400 1 185 17 18 LYS HG2 H 1.058 0.020 2 186 17 18 LYS HG3 H 1.493 0.020 2 187 17 18 LYS CD C 29.769 0.400 1 188 17 18 LYS HD2 H 1.615 0.020 1 189 17 18 LYS HD3 H 1.615 0.020 1 190 17 18 LYS CE C 41.989 0.400 1 191 17 18 LYS HE2 H 2.831 0.020 2 192 17 18 LYS HE3 H 2.736 0.020 2 193 17 18 LYS C C 179.508 0.400 1 194 18 19 PHE N N 116.646 0.400 1 195 18 19 PHE H H 7.810 0.020 1 196 18 19 PHE CA C 62.177 0.400 1 197 18 19 PHE HA H 3.965 0.020 1 198 18 19 PHE CB C 39.812 0.400 1 199 18 19 PHE HB2 H 2.983 0.020 2 200 18 19 PHE HB3 H 2.627 0.020 2 201 18 19 PHE HD1 H 6.953 0.020 1 202 18 19 PHE HD2 H 6.953 0.020 1 203 18 19 PHE C C 177.950 0.400 1 204 19 20 ALA N N 122.282 0.400 1 205 19 20 ALA H H 8.735 0.020 1 206 19 20 ALA CA C 56.053 0.400 1 207 19 20 ALA HA H 3.746 0.020 1 208 19 20 ALA HB H 1.334 0.020 1 209 19 20 ALA CB C 17.469 0.400 1 210 19 20 ALA C C 178.105 0.400 1 211 20 21 ALA N N 117.554 0.400 1 212 20 21 ALA H H 7.881 0.020 1 213 20 21 ALA CA C 55.282 0.400 1 214 20 21 ALA HA H 4.045 0.020 1 215 20 21 ALA HB H 1.506 0.020 1 216 20 21 ALA CB C 17.988 0.400 1 217 20 21 ALA C C 181.217 0.400 1 218 21 22 ILE N N 118.505 0.400 1 219 21 22 ILE H H 7.268 0.020 1 220 21 22 ILE CA C 64.756 0.400 1 221 21 22 ILE HA H 3.675 0.020 1 222 21 22 ILE CB C 38.769 0.400 1 223 21 22 ILE HB H 1.815 0.020 1 224 21 22 ILE HG2 H 0.807 0.020 1 225 21 22 ILE CG2 C 17.270 0.400 1 226 21 22 ILE CG1 C 29.023 0.400 1 227 21 22 ILE HG12 H 0.997 0.020 2 228 21 22 ILE HG13 H 1.690 0.020 2 229 21 22 ILE HD1 H 0.568 0.020 1 230 21 22 ILE CD1 C 14.013 0.400 1 231 21 22 ILE C C 178.122 0.400 1 232 22 23 LEU N N 120.000 0.400 1 233 22 23 LEU H H 8.344 0.020 1 234 22 23 LEU CA C 57.368 0.400 1 235 22 23 LEU HA H 4.000 0.020 1 236 22 23 LEU CB C 41.292 0.400 1 237 22 23 LEU HB2 H 1.965 0.020 2 238 22 23 LEU HB3 H 1.351 0.020 2 239 22 23 LEU CG C 27.503 0.400 1 240 22 23 LEU HG H 1.829 0.020 1 241 22 23 LEU HD1 H 0.828 0.020 2 242 22 23 LEU HD2 H 0.837 0.020 2 243 22 23 LEU CD1 C 25.401 0.400 1 244 22 23 LEU CD2 C 23.300 0.400 1 245 22 23 LEU C C 178.532 0.400 1 246 23 24 ILE N N 119.830 0.400 1 247 23 24 ILE H H 8.646 0.020 1 248 23 24 ILE CA C 66.859 0.400 1 249 23 24 ILE HA H 3.634 0.020 1 250 23 24 ILE CB C 38.496 0.400 1 251 23 24 ILE HB H 1.826 0.020 1 252 23 24 ILE HG2 H 0.916 0.020 1 253 23 24 ILE CG2 C 17.284 0.400 1 254 23 24 ILE CG1 C 29.741 0.400 1 255 23 24 ILE HG12 H 1.768 0.020 2 256 23 24 ILE HG13 H 0.905 0.020 2 257 23 24 ILE HD1 H 0.802 0.020 1 258 23 24 ILE CD1 C 13.869 0.400 1 259 23 24 ILE C C 177.719 0.400 1 260 24 25 LYS N N 119.410 0.400 1 261 24 25 LYS H H 7.017 0.020 1 262 24 25 LYS CA C 59.576 0.400 1 263 24 25 LYS HA H 4.158 0.020 1 264 24 25 LYS CB C 32.199 0.400 1 265 24 25 LYS HB2 H 2.050 0.020 2 266 24 25 LYS HB3 H 1.968 0.020 2 267 24 25 LYS CG C 25.114 0.400 1 268 24 25 LYS HG2 H 1.599 0.020 2 269 24 25 LYS HG3 H 1.423 0.020 2 270 24 25 LYS CD C 29.230 0.400 1 271 24 25 LYS HD2 H 1.692 0.020 1 272 24 25 LYS HD3 H 1.692 0.020 1 273 24 25 LYS CE C 42.173 0.400 1 274 24 25 LYS HE2 H 2.969 0.020 1 275 24 25 LYS HE3 H 2.969 0.020 1 276 24 25 LYS C C 178.930 0.400 1 277 25 26 VAL N N 121.236 0.400 1 278 25 26 VAL H H 8.104 0.020 1 279 25 26 VAL CA C 66.496 0.400 1 280 25 26 VAL HA H 3.677 0.020 1 281 25 26 VAL CB C 31.731 0.400 1 282 25 26 VAL HB H 2.212 0.020 1 283 25 26 VAL HG1 H 0.733 0.020 2 284 25 26 VAL HG2 H 0.971 0.020 2 285 25 26 VAL CG1 C 21.744 0.400 1 286 25 26 VAL CG2 C 22.662 0.400 1 287 25 26 VAL C C 178.084 0.400 1 288 26 27 PHE N N 117.597 0.400 1 289 26 27 PHE H H 8.840 0.020 1 290 26 27 PHE CA C 62.546 0.400 1 291 26 27 PHE HA H 4.050 0.020 1 292 26 27 PHE CB C 38.686 0.400 1 293 26 27 PHE HB2 H 3.186 0.020 2 294 26 27 PHE HB3 H 2.874 0.020 2 295 26 27 PHE HD1 H 6.895 0.020 1 296 26 27 PHE HE1 H 6.562 0.020 1 297 26 27 PHE HE2 H 6.562 0.020 1 298 26 27 PHE HD2 H 6.895 0.020 1 299 26 27 PHE C C 178.635 0.400 1 300 27 28 ALA N N 120.777 0.400 1 301 27 28 ALA H H 8.004 0.020 1 302 27 28 ALA CA C 55.503 0.400 1 303 27 28 ALA HA H 4.368 0.020 1 304 27 28 ALA HB H 1.603 0.020 1 305 27 28 ALA CB C 18.080 0.400 1 306 27 28 ALA C C 182.337 0.400 1 307 28 29 GLU N N 121.054 0.400 1 308 28 29 GLU H H 8.408 0.020 1 309 28 29 GLU CA C 59.173 0.400 1 310 28 29 GLU HA H 4.047 0.020 1 311 28 29 GLU CB C 29.306 0.400 1 312 28 29 GLU HB2 H 2.252 0.020 2 313 28 29 GLU HB3 H 2.092 0.020 2 314 28 29 GLU CG C 36.763 0.400 1 315 28 29 GLU HG2 H 2.456 0.020 2 316 28 29 GLU HG3 H 2.272 0.020 2 317 28 29 GLU C C 178.613 0.400 1 318 29 30 LEU N N 117.943 0.400 1 319 29 30 LEU H H 7.858 0.020 1 320 29 30 LEU CA C 55.256 0.400 1 321 29 30 LEU HA H 4.334 0.020 1 322 29 30 LEU CB C 42.385 0.400 1 323 29 30 LEU HB2 H 1.829 0.020 2 324 29 30 LEU HB3 H 1.951 0.020 2 325 29 30 LEU CG C 26.832 0.400 1 326 29 30 LEU HG H 1.682 0.020 1 327 29 30 LEU HD1 H 0.212 0.020 2 328 29 30 LEU HD2 H 0.651 0.020 2 329 29 30 LEU CD1 C 25.288 0.400 1 330 29 30 LEU CD2 C 22.558 0.400 1 331 29 30 LEU C C 176.749 0.400 1 332 30 31 GLY N N 105.840 0.400 1 333 30 31 GLY H H 7.811 0.020 1 334 30 31 GLY CA C 45.462 0.400 1 335 30 31 GLY HA2 H 3.730 0.020 2 336 30 31 GLY HA3 H 4.186 0.020 2 337 30 31 GLY C C 174.377 0.400 1 338 31 32 TYR N N 120.441 0.400 1 339 31 32 TYR H H 8.360 0.020 1 340 31 32 TYR CA C 58.802 0.400 1 341 31 32 TYR HA H 4.421 0.020 1 342 31 32 TYR CB C 39.308 0.400 1 343 31 32 TYR HB2 H 3.148 0.020 2 344 31 32 TYR HB3 H 2.454 0.020 2 345 31 32 TYR HD1 H 6.975 0.020 1 346 31 32 TYR HE1 H 6.690 0.020 1 347 31 32 TYR HE2 H 6.690 0.020 1 348 31 32 TYR HD2 H 6.975 0.020 1 349 31 32 TYR C C 174.773 0.400 1 350 32 33 ASN N N 119.397 0.400 1 351 32 33 ASN H H 9.112 0.020 1 352 32 33 ASN CA C 52.112 0.400 1 353 32 33 ASN HA H 4.878 0.020 1 354 32 33 ASN CB C 41.119 0.400 1 355 32 33 ASN HB2 H 2.826 0.020 1 356 32 33 ASN HB3 H 2.826 0.020 1 357 32 33 ASN ND2 N 112.658 0.400 1 358 32 33 ASN HD21 H 7.525 0.020 2 359 32 33 ASN HD22 H 6.884 0.020 2 360 32 33 ASN C C 173.647 0.400 1 361 33 34 ASP N N 119.419 0.400 1 362 33 34 ASP H H 8.485 0.020 1 363 33 34 ASP CA C 54.709 0.400 1 364 33 34 ASP HA H 4.335 0.020 1 365 33 34 ASP CB C 40.293 0.400 1 366 33 34 ASP HB2 H 2.434 0.020 2 367 33 34 ASP HB3 H 2.859 0.020 2 368 33 34 ASP C C 174.511 0.400 1 369 34 35 ILE N N 119.284 0.400 1 370 34 35 ILE H H 7.981 0.020 1 371 34 35 ILE CA C 60.414 0.400 1 372 34 35 ILE HA H 4.688 0.020 1 373 34 35 ILE CB C 38.360 0.400 1 374 34 35 ILE HB H 1.652 0.020 1 375 34 35 ILE HG2 H 0.584 0.020 1 376 34 35 ILE CG2 C 18.046 0.400 1 377 34 35 ILE CG1 C 28.022 0.400 1 378 34 35 ILE HG12 H 0.744 0.020 2 379 34 35 ILE HG13 H 1.350 0.020 2 380 34 35 ILE HD1 H 0.737 0.020 1 381 34 35 ILE CD1 C 13.572 0.400 1 382 34 35 ILE C C 176.817 0.400 1 383 35 36 ASN N N 126.407 0.400 1 384 35 36 ASN H H 8.867 0.020 1 385 35 36 ASN CA C 52.221 0.400 1 386 35 36 ASN HA H 5.065 0.020 1 387 35 36 ASN CB C 42.650 0.400 1 388 35 36 ASN HB2 H 2.575 0.020 1 389 35 36 ASN HB3 H 2.575 0.020 1 390 35 36 ASN ND2 N 113.873 0.400 1 391 35 36 ASN HD21 H 7.382 0.020 2 392 35 36 ASN HD22 H 6.782 0.020 2 393 35 36 ASN C C 173.349 0.400 1 394 36 37 VAL N N 124.926 0.400 1 395 36 37 VAL H H 8.489 0.020 1 396 36 37 VAL CA C 61.251 0.400 1 397 36 37 VAL HA H 4.891 0.020 1 398 36 37 VAL CB C 34.088 0.400 1 399 36 37 VAL HB H 1.890 0.020 1 400 36 37 VAL HG1 H 0.657 0.020 2 401 36 37 VAL HG2 H 0.844 0.020 2 402 36 37 VAL CG1 C 21.110 0.400 1 403 36 37 VAL CG2 C 21.335 0.400 1 404 36 37 VAL C C 175.695 0.400 1 405 37 38 THR N N 120.993 0.400 1 406 37 38 THR H H 8.887 0.020 1 407 37 38 THR CA C 60.813 0.400 1 408 37 38 THR HA H 4.698 0.020 1 409 37 38 THR CB C 71.858 0.400 1 410 37 38 THR HB H 3.961 0.020 1 411 37 38 THR HG2 H 1.132 0.020 1 412 37 38 THR CG2 C 21.320 0.400 1 413 37 38 THR C C 172.559 0.400 1 414 38 39 TRP N N 124.988 0.400 1 415 38 39 TRP H H 8.989 0.020 1 416 38 39 TRP CA C 57.088 0.400 1 417 38 39 TRP HA H 4.973 0.020 1 418 38 39 TRP CB C 31.180 0.400 1 419 38 39 TRP HB2 H 3.302 0.020 2 420 38 39 TRP HB3 H 2.989 0.020 2 421 38 39 TRP NE1 N 129.863 0.400 1 422 38 39 TRP HD1 H 7.189 0.020 1 423 38 39 TRP HE3 H 7.610 0.020 1 424 38 39 TRP HE1 H 10.239 0.020 1 425 38 39 TRP C C 175.756 0.400 1 426 39 40 ASP N N 123.921 0.400 1 427 39 40 ASP H H 8.697 0.020 1 428 39 40 ASP HA H 4.764 0.020 1 429 39 40 ASP CB C 41.680 0.400 1 430 39 40 ASP HB2 H 2.671 0.020 2 431 39 40 ASP HB3 H 2.513 0.020 2 432 40 41 GLY H H 8.236 0.020 1 433 40 41 GLY CA C 47.172 0.400 1 434 40 41 GLY HA2 H 3.472 0.020 2 435 40 41 GLY HA3 H 4.065 0.020 2 436 40 41 GLY C C 174.317 0.400 1 437 41 42 ASP N N 125.682 0.400 1 438 41 42 ASP H H 8.668 0.020 1 439 41 42 ASP CA C 54.992 0.400 1 440 41 42 ASP HA H 4.890 0.020 1 441 41 42 ASP CB C 41.662 0.400 1 442 41 42 ASP HB2 H 2.969 0.020 2 443 41 42 ASP HB3 H 2.700 0.020 2 444 41 42 ASP C C 175.368 0.400 1 445 42 43 THR N N 116.296 0.400 1 446 42 43 THR H H 8.199 0.020 1 447 42 43 THR CA C 61.963 0.400 1 448 42 43 THR HA H 5.045 0.020 1 449 42 43 THR CB C 71.321 0.400 1 450 42 43 THR HB H 4.067 0.020 1 451 42 43 THR HG2 H 1.019 0.020 1 452 42 43 THR CG2 C 21.360 0.400 1 453 42 43 THR C C 173.105 0.400 1 454 43 44 VAL N N 127.261 0.400 1 455 43 44 VAL H H 8.601 0.020 1 456 43 44 VAL CA C 58.040 0.400 1 457 43 44 VAL HA H 4.526 0.020 1 458 43 44 VAL HG1 H 1.017 0.020 2 459 43 44 VAL HG2 H 0.500 0.020 2 460 43 44 VAL CG1 C 21.372 0.400 1 461 43 44 VAL CG2 C 21.045 0.400 1 462 43 44 VAL C C 172.500 0.400 1 463 44 45 THR N N 124.146 0.400 1 464 44 45 THR H H 8.883 0.020 1 465 44 45 THR CA C 60.979 0.400 1 466 44 45 THR HA H 5.287 0.020 1 467 44 45 THR CB C 70.497 0.400 1 468 44 45 THR HB H 3.703 0.020 1 469 44 45 THR HG2 H 0.910 0.020 1 470 44 45 THR CG2 C 21.142 0.400 1 471 44 45 THR C C 173.192 0.400 1 472 45 46 VAL N N 127.925 0.400 1 473 45 46 VAL H H 9.450 0.020 1 474 45 46 VAL HA H 4.750 0.020 1 475 45 46 VAL CB C 33.805 0.400 1 476 45 46 VAL HB H 1.821 0.020 1 477 45 46 VAL HG1 H 0.805 0.020 2 478 45 46 VAL HG2 H 0.585 0.020 2 479 45 46 VAL CG1 C 21.017 0.400 1 480 45 46 VAL CG2 C 22.584 0.400 1 481 45 46 VAL C C 173.588 0.400 1 482 46 47 GLU N N 126.231 0.400 1 483 46 47 GLU H H 8.590 0.020 1 484 46 47 GLU CA C 53.544 0.400 1 485 46 47 GLU HA H 5.564 0.020 1 486 46 47 GLU CB C 34.590 0.400 1 487 46 47 GLU HB2 H 1.884 0.020 2 488 46 47 GLU HB3 H 1.829 0.020 2 489 46 47 GLU CG C 37.173 0.400 1 490 46 47 GLU HG2 H 2.127 0.020 2 491 46 47 GLU HG3 H 2.063 0.020 2 492 46 47 GLU C C 174.146 0.400 1 493 47 48 GLY N N 107.251 0.400 1 494 47 48 GLY H H 8.038 0.020 1 495 47 48 GLY CA C 44.771 0.400 1 496 47 48 GLY HA2 H 3.038 0.020 2 497 47 48 GLY HA3 H 4.569 0.020 2 498 47 48 GLY C C 171.232 0.400 1 499 48 49 GLN N N 118.222 0.400 1 500 48 49 GLN H H 8.854 0.020 1 501 48 49 GLN CA C 54.332 0.400 1 502 48 49 GLN HA H 5.432 0.020 1 503 48 49 GLN CB C 32.916 0.400 1 504 48 49 GLN HB2 H 2.071 0.020 2 505 48 49 GLN HB3 H 2.022 0.020 2 506 48 49 GLN CG C 33.358 0.400 1 507 48 49 GLN HG2 H 2.294 0.020 1 508 48 49 GLN HG3 H 2.294 0.020 1 509 48 49 GLN NE2 N 112.002 0.400 1 510 48 49 GLN HE21 H 6.698 0.020 2 511 48 49 GLN HE22 H 7.766 0.020 2 512 48 49 GLN C C 173.691 0.400 1 513 49 50 LEU N N 125.464 0.400 1 514 49 50 LEU H H 8.626 0.020 1 515 49 50 LEU CA C 54.529 0.400 1 516 49 50 LEU HA H 4.220 0.020 1 517 49 50 LEU CB C 43.690 0.400 1 518 49 50 LEU HB2 H 1.355 0.020 2 519 49 50 LEU HB3 H 0.693 0.020 2 520 49 50 LEU CG C 26.662 0.400 1 521 49 50 LEU HG H 1.122 0.020 1 522 49 50 LEU HD1 H 0.471 0.020 2 523 49 50 LEU HD2 H 0.502 0.020 2 524 49 50 LEU CD1 C 24.932 0.400 1 525 49 50 LEU CD2 C 23.676 0.400 1 526 49 50 LEU C C 176.210 0.400 1 527 50 51 GLU N N 125.817 0.400 1 528 50 51 GLU H H 8.597 0.020 1 529 50 51 GLU CA C 56.880 0.400 1 530 50 51 GLU HA H 4.312 0.020 1 531 50 51 GLU CB C 30.410 0.400 1 532 50 51 GLU HB2 H 2.010 0.020 2 533 50 51 GLU HB3 H 1.924 0.020 2 534 50 51 GLU CG C 36.271 0.400 1 535 50 51 GLU HG2 H 2.232 0.020 1 536 50 51 GLU HG3 H 2.232 0.020 1 537 50 51 GLU C C 176.629 0.400 1 538 51 52 GLY N N 110.562 0.400 1 539 51 52 GLY H H 8.502 0.020 1 540 51 52 GLY CA C 45.364 0.400 1 541 51 52 GLY HA3 H 3.935 0.020 2 542 51 52 GLY C C 174.520 0.400 1 543 52 53 GLY N N 108.933 0.400 1 544 52 53 GLY H H 8.338 0.020 1 545 52 53 GLY CA C 45.257 0.400 1 546 52 53 GLY HA3 H 3.950 0.020 2 547 52 53 GLY C C 174.134 0.400 1 548 53 54 SER N N 115.528 0.400 1 549 53 54 SER H H 8.306 0.020 1 550 53 54 SER CA C 58.381 0.400 1 551 53 54 SER HA H 4.409 0.020 1 552 53 54 SER CB C 63.744 0.400 1 553 53 54 SER HB2 H 3.866 0.020 2 554 53 54 SER HB3 H 3.811 0.020 2 555 53 54 SER C C 174.818 0.400 1 556 54 55 LEU N N 123.901 0.400 1 557 54 55 LEU H H 8.345 0.020 1 558 54 55 LEU CA C 55.378 0.400 1 559 54 55 LEU HA H 4.273 0.020 1 560 54 55 LEU CB C 42.351 0.400 1 561 54 55 LEU HB2 H 1.568 0.020 2 562 54 55 LEU HB3 H 1.507 0.020 2 563 54 55 LEU CG C 26.902 0.400 1 564 54 55 LEU HG H 1.567 0.020 1 565 54 55 LEU HD1 H 0.856 0.020 2 566 54 55 LEU HD2 H 0.803 0.020 2 567 54 55 LEU CD1 C 25.263 0.400 1 568 54 55 LEU CD2 C 23.454 0.400 1 569 54 55 LEU C C 177.416 0.400 1 570 55 56 GLU N N 120.643 0.400 1 571 55 56 GLU H H 8.250 0.020 1 572 55 56 GLU CA C 56.740 0.400 1 573 55 56 GLU HA H 4.132 0.020 1 574 55 56 GLU CB C 30.200 0.400 1 575 55 56 GLU HB2 H 1.855 0.020 2 576 55 56 GLU HB3 H 1.804 0.020 2 577 55 56 GLU CG C 36.025 0.400 1 578 55 56 GLU HG2 H 2.146 0.020 2 579 55 56 GLU HG3 H 2.090 0.020 2 580 55 56 GLU C C 176.150 0.400 1 581 56 57 HIS N N 119.711 0.400 1 582 56 57 HIS H H 8.200 0.020 1 583 56 57 HIS CA C 56.018 0.400 1 584 56 57 HIS HA H 4.532 0.020 1 585 56 57 HIS CB C 30.438 0.400 1 586 56 57 HIS HB2 H 3.008 0.020 2 587 56 57 HIS HB3 H 2.951 0.020 2 588 56 57 HIS HD2 H 6.913 0.020 1 589 56 57 HIS C C 173.932 0.400 1 590 57 58 HIS N N 125.554 0.400 1 591 57 58 HIS H H 8.040 0.020 1 592 57 58 HIS CA C 57.365 0.400 1 593 57 58 HIS HA H 4.386 0.020 1 594 57 58 HIS CB C 30.442 0.400 1 595 57 58 HIS HB2 H 3.154 0.020 2 596 57 58 HIS HB3 H 3.018 0.020 2 stop_ save_