data_19623 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GA-79-MBP cs-rosetta structures ; _BMRB_accession_number 19623 _BMRB_flat_file_name bmr19623.str _Entry_type original _Submission_date 2013-11-19 _Accession_date 2013-11-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Chen Yihong . . 3 Porter Lauren . . 4 Bryan Philip . . 5 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 162 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-07 original author . stop_ _Original_release_date 2015-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Subdomain interactions foster the design of two protein pairs with ~80% sequence identity but different folds' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25564862 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Porter Lauren . . 2 He Yanan . . 3 Chen Yihong . . 4 Orban John . . 5 Bryan Philip . . stop_ _Journal_abbreviation 'Biophys J.' _Journal_volume 108 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 154 _Page_last 162 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GA-79-MBP cs-rosetta structures' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GA-79-MBP $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6312.319 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; NGDKGYNGLAEAKEKAIKDL KIYGIGEHYIKLIEKAKQVA AVEDLKDEILKAHDRF ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLY 3 ASP 4 LYS 5 GLY 6 TYR 7 ASN 8 GLY 9 LEU 10 ALA 11 GLU 12 ALA 13 LYS 14 GLU 15 LYS 16 ALA 17 ILE 18 LYS 19 ASP 20 LEU 21 LYS 22 ILE 23 TYR 24 GLY 25 ILE 26 GLY 27 GLU 28 HIS 29 TYR 30 ILE 31 LYS 32 LEU 33 ILE 34 GLU 35 LYS 36 ALA 37 LYS 38 GLN 39 VAL 40 ALA 41 ALA 42 VAL 43 GLU 44 ASP 45 LEU 46 LYS 47 ASP 48 GLU 49 ILE 50 LEU 51 LYS 52 ALA 53 HIS 54 ASP 55 ARG 56 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MH8 "Ga-79-mbp Cs-rosetta Structures" 100.00 56 100.00 100.00 1.04e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Streptococcus canis' 1329 Bacteria . Streptococcus canis . $entity 'Streptococcus dysgalactiae' 1334 Bacteria . Streptococcus dysgalactiae . $entity 'Streptococcus equi' 1336 Bacteria . Streptococcus equi . $entity 'Finegoldia magna' 334413 Bacteria . Finegoldia magna 'ATCC 29328' 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 'recombinant technology' . Escherichia coli . hisPPAL8 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 $entity 0.27 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure display' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'Data collection' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'structure quality analysis' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address 'David Wishart, Brian Sykes' . . stop_ loop_ _Task 'Secondary structure prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'with cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNHA' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GA-79-MBP _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 ASN C C 175.052 0.500 1 2 1 1 ASN CA C 54.283 0.500 1 3 1 1 ASN CB C 37.449 0.500 1 4 2 2 GLY H H 8.533 0.005 1 5 2 2 GLY HA2 H 3.943 0.050 1 6 2 2 GLY HA3 H 3.943 0.050 1 7 2 2 GLY C C 173.996 0.500 1 8 2 2 GLY CA C 45.211 0.199 1 9 2 2 GLY N N 113.169 0.500 1 10 3 3 ASP H H 8.412 0.005 1 11 3 3 ASP HA H 4.559 0.050 1 12 3 3 ASP C C 176.675 0.500 1 13 3 3 ASP CA C 54.489 0.167 1 14 3 3 ASP CB C 41.197 0.096 1 15 3 3 ASP N N 120.717 0.034 1 16 4 4 LYS H H 8.49 0.004 1 17 4 4 LYS HA H 4.246 0.050 1 18 4 4 LYS C C 177.301 0.500 1 19 4 4 LYS CA C 56.606 0.015 1 20 4 4 LYS CB C 32.436 0.058 1 21 4 4 LYS N N 121.955 0.066 1 22 5 5 GLY H H 8.491 0.001 1 23 5 5 GLY HA2 H 3.884 0.050 1 24 5 5 GLY HA3 H 3.884 0.050 1 25 5 5 GLY C C 174.045 0.500 1 26 5 5 GLY CA C 45.305 0.058 1 27 5 5 GLY N N 109.376 0.050 1 28 6 6 TYR H H 8.134 0.005 1 29 6 6 TYR HA H 4.51 0.050 1 30 6 6 TYR C C 175.952 0.500 1 31 6 6 TYR CA C 58.383 0.073 1 32 6 6 TYR CB C 38.562 0.035 1 33 6 6 TYR N N 120.416 0.057 1 34 7 7 ASN H H 8.557 0.005 1 35 7 7 ASN HA H 4.588 0.050 1 36 7 7 ASN C C 175.521 0.500 1 37 7 7 ASN CA C 53.408 0.104 1 38 7 7 ASN CB C 38.78 0.051 1 39 7 7 ASN N N 122.415 0.057 1 40 8 8 GLY H H 8.285 0.001 1 41 8 8 GLY HA2 H 3.865 0.050 1 42 8 8 GLY HA3 H 3.865 0.050 1 43 8 8 GLY C C 175.609 0.500 1 44 8 8 GLY CA C 45.99 0.039 1 45 8 8 GLY N N 109.431 0.039 1 46 9 9 LEU H H 8.136 0.006 1 47 9 9 LEU HA H 3.933 0.050 1 48 9 9 LEU C C 177.458 0.500 1 49 9 9 LEU CA C 58.248 0.171 1 50 9 9 LEU CB C 41.69 0.114 1 51 9 9 LEU N N 123.596 0.051 1 52 10 10 ALA H H 8.361 0.003 1 53 10 10 ALA HA H 3.933 0.050 1 54 10 10 ALA C C 181.14 0.500 1 55 10 10 ALA CA C 55.505 0.088 1 56 10 10 ALA CB C 17.791 0.074 1 57 10 10 ALA N N 121.31 0.092 1 58 11 11 GLU H H 8.49 0.003 1 59 11 11 GLU HA H 3.992 0.050 1 60 11 11 GLU C C 178.797 0.500 1 61 11 11 GLU CA C 59.892 0.095 1 62 11 11 GLU CB C 28.991 0.061 1 63 11 11 GLU N N 118.893 0.329 1 64 12 12 ALA H H 8.099 0.008 1 65 12 12 ALA HA H 4.08 0.050 1 66 12 12 ALA C C 181.228 0.500 1 67 12 12 ALA CA C 55.218 0.036 1 68 12 12 ALA CB C 18.462 0.107 1 69 12 12 ALA N N 122.362 0.022 1 70 13 13 LYS H H 8.382 0.007 1 71 13 13 LYS HA H 3.62 0.050 1 72 13 13 LYS C C 177.203 0.500 1 73 13 13 LYS CA C 60.39 0.084 1 74 13 13 LYS CB C 33.624 0.191 1 75 13 13 LYS N N 118.689 0.075 1 76 14 14 GLU H H 7.952 0.007 1 77 14 14 GLU HA H 4.285 0.050 1 78 14 14 GLU C C 179.404 0.500 1 79 14 14 GLU CA C 60.007 0.014 1 80 14 14 GLU CB C 29.418 0.025 1 81 14 14 GLU N N 117.865 0.068 1 82 15 15 LYS H H 8.029 0.002 1 83 15 15 LYS HA H 3.933 0.050 1 84 15 15 LYS C C 177.976 0.500 1 85 15 15 LYS CA C 59.591 0.500 1 86 15 15 LYS CB C 32.275 0.024 1 87 15 15 LYS N N 119.02 0.107 1 88 16 16 ALA H H 7.904 0.005 1 89 16 16 ALA HA H 3.962 0.050 1 90 16 16 ALA C C 179.14 0.500 1 91 16 16 ALA CA C 55.426 0.166 1 92 16 16 ALA CB C 18.41 0.002 1 93 16 16 ALA N N 120.41 0.098 1 94 17 17 ILE H H 8.5 0.004 1 95 17 17 ILE HA H 5.85 0.050 1 96 17 17 ILE C C 177.604 0.500 1 97 17 17 ILE CA C 66.545 0.105 1 98 17 17 ILE CB C 37.843 0.288 1 99 17 17 ILE N N 117.363 0.017 1 100 18 18 LYS H H 7.833 0.002 1 101 18 18 LYS HA H 3.865 0.050 1 102 18 18 LYS C C 176.653 0.500 1 103 18 18 LYS CA C 60.189 0.500 1 104 18 18 LYS CB C 32.26 0.500 1 105 18 18 LYS N N 119.838 0.051 1 106 19 19 ASP H H 8.479 0.009 1 107 19 19 ASP HA H 4.569 0.050 1 108 19 19 ASP C C 179.12 0.500 1 109 19 19 ASP CA C 57.108 0.401 1 110 19 19 ASP CB C 40.853 0.364 1 111 19 19 ASP N N 120.497 0.500 1 112 20 20 LEU H H 8.136 0.012 1 113 20 20 LEU HA H 4.148 0.050 1 114 20 20 LEU C C 178.377 0.500 1 115 20 20 LEU CA C 58.225 0.032 1 116 20 20 LEU CB C 41.585 0.727 1 117 20 20 LEU N N 121.66 0.009 1 118 21 21 LYS H H 8.043 0.004 1 119 21 21 LYS HA H 3.904 0.050 1 120 21 21 LYS C C 179.785 0.500 1 121 21 21 LYS CA C 59.557 0.084 1 122 21 21 LYS CB C 29.655 0.022 1 123 21 21 LYS N N 120.182 0.037 1 124 22 22 ILE H H 8.735 0.004 1 125 22 22 ILE HA H 3.522 0.050 1 126 22 22 ILE C C 177.399 0.500 1 127 22 22 ILE CA C 64.863 0.411 1 128 22 22 ILE CB C 38.046 0.081 1 129 22 22 ILE N N 121.523 0.010 1 130 23 23 TYR H H 7.291 0.003 1 131 23 23 TYR HA H 4.481 0.050 1 132 23 23 TYR C C 176.02 0.500 1 133 23 23 TYR CA C 58.369 0.214 1 134 23 23 TYR CB C 38.499 0.215 1 135 23 23 TYR N N 117.506 0.120 1 136 24 24 GLY H H 7.91 0.003 1 137 24 24 GLY HA2 H 3.855 0.050 1 138 24 24 GLY HA3 H 3.855 0.050 1 139 24 24 GLY C C 174.651 0.500 1 140 24 24 GLY CA C 46.409 0.147 1 141 24 24 GLY N N 108.209 0.046 1 142 25 25 ILE H H 7.383 0.010 1 143 25 25 ILE HA H 3.747 0.050 1 144 25 25 ILE C C 175.864 0.500 1 145 25 25 ILE CA C 60.984 0.013 1 146 25 25 ILE CB C 37.12 0.068 1 147 25 25 ILE N N 119.897 0.002 1 148 26 26 GLY H H 8.811 0.022 1 149 26 26 GLY HA2 H 4.148 0.050 1 150 26 26 GLY HA3 H 4.148 0.050 1 151 26 26 GLY C C 174.847 0.500 1 152 26 26 GLY CA C 45.322 0.076 1 153 26 26 GLY N N 111.58 0.046 1 154 27 27 GLU H H 8.711 0.004 1 155 27 27 GLU C C 177.311 0.500 1 156 27 27 GLU CA C 59.73 0.088 1 157 27 27 GLU CB C 29.933 0.254 1 158 27 27 GLU N N 120.229 0.500 1 159 28 28 HIS H H 8.87 0.004 1 160 28 28 HIS C C 176.949 0.500 1 161 28 28 HIS CA C 59.674 0.267 1 162 28 28 HIS CB C 29.838 0.082 1 163 28 28 HIS N N 117.558 0.054 1 164 29 29 TYR H H 7.227 0.006 1 165 29 29 TYR HA H 4.09 0.050 1 166 29 29 TYR C C 177.552 0.500 1 167 29 29 TYR CA C 60.998 0.066 1 168 29 29 TYR CB C 38.683 0.126 1 169 29 29 TYR N N 115.589 0.016 1 170 30 30 ILE H H 7.485 0.001 1 171 30 30 ILE HA H 3.444 0.050 1 172 30 30 ILE C C 178.211 0.500 1 173 30 30 ILE CA C 65.64 0.131 1 174 30 30 ILE CB C 37.553 0.105 1 175 30 30 ILE N N 120.353 0.122 1 176 31 31 LYS H H 8.064 0.005 1 177 31 31 LYS HA H 4.011 0.050 1 178 31 31 LYS C C 178.954 0.500 1 179 31 31 LYS CA C 58.893 0.044 1 180 31 31 LYS CB C 31.673 0.117 1 181 31 31 LYS N N 117.249 0.095 1 182 32 32 LEU H H 7.154 0.002 1 183 32 32 LEU HA H 3.894 0.050 1 184 32 32 LEU C C 179.883 0.500 1 185 32 32 LEU CA C 57.987 0.011 1 186 32 32 LEU CB C 41.255 0.001 1 187 32 32 LEU N N 117.176 0.114 1 188 33 33 ILE H H 7.412 0.004 1 189 33 33 ILE HA H 3.571 0.050 1 190 33 33 ILE C C 177.917 0.500 1 191 33 33 ILE CA C 63.579 0.103 1 192 33 33 ILE CB C 35.702 0.500 1 193 33 33 ILE N N 118.598 0.103 1 194 34 34 GLU H H 7.987 0.007 1 195 34 34 GLU HA H 3.826 0.050 1 196 34 34 GLU C C 178.661 0.500 1 197 34 34 GLU CA C 59.689 0.030 1 198 34 34 GLU CB C 29.855 0.214 1 199 34 34 GLU N N 116.574 0.500 1 200 35 35 LYS H H 7.361 0.006 1 201 35 35 LYS HA H 4.207 0.050 1 202 35 35 LYS C C 176.861 0.500 1 203 35 35 LYS CA C 56.328 0.168 1 204 35 35 LYS CB C 33.007 0.075 1 205 35 35 LYS N N 114.863 0.500 1 206 36 36 ALA H H 7.365 0.004 1 207 36 36 ALA HA H 4.129 0.050 1 208 36 36 ALA C C 178.279 0.500 1 209 36 36 ALA CA C 53.257 0.126 1 210 36 36 ALA CB C 19.581 0.083 1 211 36 36 ALA N N 124.407 0.036 1 212 37 37 LYS H H 8.908 0.007 1 213 37 37 LYS HA H 4.383 0.050 1 214 37 37 LYS C C 176.167 0.500 1 215 37 37 LYS CA C 56.602 0.090 1 216 37 37 LYS CB C 34.883 0.193 1 217 37 37 LYS N N 116.217 0.095 1 218 38 38 GLN H H 7.033 0.002 1 219 38 38 GLN HA H 4.813 0.050 1 220 38 38 GLN C C 176.138 0.500 1 221 38 38 GLN CA C 54.117 0.050 1 222 38 38 GLN CB C 32.222 0.276 1 223 38 38 GLN N N 113.293 0.058 1 224 39 39 VAL H H 9.25 0.005 1 225 39 39 VAL C C 177.751 0.500 1 226 39 39 VAL CA C 67.737 0.076 1 227 39 39 VAL CB C 31.438 0.500 1 228 39 39 VAL N N 125.474 0.031 1 229 40 40 ALA H H 8.903 0.006 1 230 40 40 ALA HA H 4.041 0.050 1 231 40 40 ALA C C 179.081 0.500 1 232 40 40 ALA CA C 55.059 0.123 1 233 40 40 ALA CB C 17.735 0.287 1 234 40 40 ALA N N 120.717 0.004 1 235 41 41 ALA H H 6.701 0.003 1 236 41 41 ALA HA H 4.236 0.050 1 237 41 41 ALA C C 180.294 0.500 1 238 41 41 ALA CA C 54.688 0.054 1 239 41 41 ALA CB C 18.724 0.232 1 240 41 41 ALA N N 116.698 0.063 1 241 42 42 VAL H H 7.552 0.003 1 242 42 42 VAL HA H 3.278 0.050 1 243 42 42 VAL C C 176.812 0.500 1 244 42 42 VAL CA C 67.641 0.058 1 245 42 42 VAL CB C 31.399 0.500 1 246 42 42 VAL N N 119.051 0.094 1 247 43 43 GLU H H 7.804 0.003 1 248 43 43 GLU HA H 3.855 0.050 1 249 43 43 GLU C C 178.973 0.500 1 250 43 43 GLU CA C 59.393 0.013 1 251 43 43 GLU CB C 28.811 0.086 1 252 43 43 GLU N N 117.715 0.020 1 253 44 44 ASP H H 8.169 0.008 1 254 44 44 ASP HA H 4.363 0.050 1 255 44 44 ASP C C 178.211 0.500 1 256 44 44 ASP CA C 57.308 0.104 1 257 44 44 ASP CB C 40.504 0.147 1 258 44 44 ASP N N 119.175 0.050 1 259 45 45 LEU H H 8.119 0.003 1 260 45 45 LEU HA H 4.119 0.050 1 261 45 45 LEU C C 178.416 0.500 1 262 45 45 LEU CA C 57.294 0.500 1 263 45 45 LEU CB C 40.474 0.500 1 264 45 45 LEU N N 117.848 0.062 1 265 46 46 LYS H H 8.483 0.010 1 266 46 46 LYS HA H 3.972 0.050 1 267 46 46 LYS C C 177.653 0.500 1 268 46 46 LYS CA C 60.276 0.361 1 269 46 46 LYS CB C 31.45 0.012 1 270 46 46 LYS N N 119.462 0.500 1 271 47 47 ASP H H 7.846 0.008 1 272 47 47 ASP HA H 4.344 0.050 1 273 47 47 ASP C C 179.384 0.500 1 274 47 47 ASP CA C 57.687 0.158 1 275 47 47 ASP CB C 40.809 0.100 1 276 47 47 ASP N N 117.47 0.043 1 277 48 48 GLU H H 8.327 0.013 1 278 48 48 GLU HA H 4.011 0.050 1 279 48 48 GLU C C 180.724 0.500 1 280 48 48 GLU CA C 60.091 0.059 1 281 48 48 GLU CB C 31.991 0.033 1 282 48 48 GLU N N 119.662 0.043 1 283 49 49 ILE H H 7.667 0.011 1 284 49 49 ILE HA H 3.738 0.050 1 285 49 49 ILE C C 179.238 0.500 1 286 49 49 ILE CA C 64.592 0.492 1 287 49 49 ILE CB C 37.959 0.380 1 288 49 49 ILE N N 120.308 0.096 1 289 50 50 LEU H H 8.474 0.007 1 290 50 50 LEU HA H 4.559 0.050 1 291 50 50 LEU C C 179.971 0.500 1 292 50 50 LEU CA C 57.794 1.048 1 293 50 50 LEU CB C 40.856 0.184 1 294 50 50 LEU N N 121.274 0.006 1 295 51 51 LYS H H 8.197 0.004 1 296 51 51 LYS HA H 3.982 0.050 1 297 51 51 LYS C C 179.189 0.500 1 298 51 51 LYS CA C 59.526 0.042 1 299 51 51 LYS CB C 32.175 0.163 1 300 51 51 LYS N N 119.972 0.273 1 301 52 52 ALA H H 7.809 0.009 1 302 52 52 ALA HA H 4.158 0.050 1 303 52 52 ALA C C 178.015 0.500 1 304 52 52 ALA CA C 53.662 0.033 1 305 52 52 ALA CB C 17.903 0.086 1 306 52 52 ALA N N 121.059 0.120 1 307 53 53 HIS H H 7.598 0.004 1 308 53 53 HIS HA H 4.373 0.050 1 309 53 53 HIS C C 174.015 0.500 1 310 53 53 HIS CA C 57.409 0.115 1 311 53 53 HIS CB C 29.01 0.120 1 312 53 53 HIS N N 115.943 0.061 1 313 54 54 ASP H H 7.974 0.008 1 314 54 54 ASP HA H 4.442 0.050 1 315 54 54 ASP C C 175.609 0.500 1 316 54 54 ASP CA C 54.971 0.180 1 317 54 54 ASP CB C 40.209 0.109 1 318 54 54 ASP N N 119.133 0.072 1 319 55 55 ARG H H 7.943 0.008 1 320 55 55 ARG HA H 4.324 0.050 1 321 55 55 ARG C C 174.671 0.500 1 322 55 55 ARG CA C 54.785 0.073 1 323 55 55 ARG CB C 30.507 0.124 1 324 55 55 ARG N N 118.206 0.190 1 325 56 56 PHE H H 7.663 0.002 1 326 56 56 PHE HA H 4.334 0.050 1 327 56 56 PHE CA C 59.406 0.500 1 328 56 56 PHE CB C 40.552 0.500 1 329 56 56 PHE N N 125.578 0.042 1 stop_ save_