data_26850 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Im7_6-45 ; _BMRB_accession_number 26850 _BMRB_flat_file_name bmr26850.str _Entry_type original _Submission_date 2016-07-13 _Accession_date 2016-07-13 _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 Salmon Loic . . 2 Ahlstrom Logan S. . 3 Horowitz Scott . . 4 Dickson Alex . . 5 Brooks Charles L. III 6 Bardwell James C.A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 73 "13C chemical shifts" 219 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26849 Spy stop_ _Original_release_date 2016-11-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Capturing a Dynamic Chaperone-Substrate Interaction Using NMR-Informed Molecular Modeling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27415450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salmon Loic . . 2 Ahlstrom Logan S. . 3 Horowitz Scott . . 4 Dickson Alex . . 5 Brooks Charles L. III 6 Bardwell James C.A. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 138 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9826 _Page_last 9839 _Year 2016 _Details . loop_ _Keyword NMR chaperone 'chaperone-substrate interaction' 'coarse-grained molecular dynamics simulation' 'molecular recognition' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Im7_6-45 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Im7_6-45 $Im7_6-45 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_Im7_6-45 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Im7_6-45 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; SISDYTEAEFVQLLKEIEKE NVAATDDVLDVLLEHFVKIT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 SER 2 7 ILE 3 8 SER 4 9 ASP 5 10 TYR 6 11 THR 7 12 GLU 8 13 ALA 9 14 GLU 10 15 PHE 11 16 VAL 12 17 GLN 13 18 LEU 14 19 LEU 15 20 LYS 16 21 GLU 17 22 ILE 18 23 GLU 19 24 LYS 20 25 GLU 21 26 ASN 22 27 VAL 23 28 ALA 24 29 ALA 25 30 THR 26 31 ASP 27 32 ASP 28 33 VAL 29 34 LEU 30 35 ASP 31 36 VAL 32 37 LEU 33 38 LEU 34 39 GLU 35 40 HIS 36 41 PHE 37 42 VAL 38 43 LYS 39 44 ILE 40 45 THR 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 _Details $Im7_6-45 'E. coli' 562 Eubacteria . Escherichia coli '6 to 45 fragment' 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 $Im7_6-45 'recombinant technology' . Escherichia coli . im7_6-45 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 $Im7_6-45 1 mM '[U-100% 13C; U-100% 15N]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'with low ionic strength.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'with high ionic strength.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 46.12 internal indirect . . . 0.25 water H 1 protons ppm 4.774 internal direct . . . 1 water N 15 protons ppm 121.14 internal indirect . . . 0.10 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 HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' 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 Im7_6-45 _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 8 3 SER H H 8.270 . . 2 8 3 SER C C 174.135 . . 3 8 3 SER CA C 58.619 . . 4 8 3 SER CB C 63.697 . . 5 8 3 SER N N 118.379 . . 6 9 4 ASP H H 8.113 . . 7 9 4 ASP C C 175.904 . . 8 9 4 ASP CA C 54.702 . . 9 9 4 ASP CB C 41.174 . . 10 9 4 ASP N N 121.902 . . 11 11 6 THR H H 8.222 . . 12 11 6 THR C C 174.681 . . 13 11 6 THR CA C 61.860 . . 14 11 6 THR CB C 70.198 . . 15 11 6 THR N N 115.800 . . 16 12 7 GLU H H 8.470 . . 17 12 7 GLU C C 177.004 . . 18 12 7 GLU CA C 57.859 . . 19 12 7 GLU CB C 29.938 . . 20 12 7 GLU N N 122.966 . . 21 13 8 ALA H H 8.257 . . 22 13 8 ALA C C 178.888 . . 23 13 8 ALA CA C 53.753 . . 24 13 8 ALA CB C 18.987 . . 25 13 8 ALA N N 123.264 . . 26 14 9 GLU H H 8.176 . . 27 14 9 GLU C C 177.307 . . 28 14 9 GLU CA C 57.698 . . 29 14 9 GLU CB C 30.157 . . 30 14 9 GLU N N 119.108 . . 31 15 10 PHE H H 8.219 . . 32 15 10 PHE C C 176.208 . . 33 15 10 PHE CA C 59.124 . . 34 15 10 PHE CB C 39.362 . . 35 15 10 PHE N N 121.017 . . 36 16 11 VAL H H 7.948 . . 37 16 11 VAL C C 176.687 . . 38 16 11 VAL CA C 63.935 . . 39 16 11 VAL CB C 32.456 . . 40 16 11 VAL N N 120.947 . . 41 17 12 GLN H H 8.036 . . 42 17 12 GLN C C 176.586 . . 43 17 12 GLN CA C 56.938 . . 44 17 12 GLN CB C 28.917 . . 45 17 12 GLN N N 121.917 . . 46 18 13 LEU H H 8.064 . . 47 18 13 LEU C C 177.943 . . 48 18 13 LEU CA C 56.275 . . 49 18 13 LEU CB C 42.072 . . 50 18 13 LEU N N 123.025 . . 51 19 14 LEU H H 8.044 . . 52 19 14 LEU C C 177.971 . . 53 19 14 LEU CA C 56.114 . . 54 19 14 LEU CB C 41.946 . . 55 19 14 LEU N N 121.370 . . 56 20 15 LYS H H 8.017 . . 57 20 15 LYS C C 177.350 . . 58 20 15 LYS CA C 57.131 . . 59 20 15 LYS CB C 32.869 . . 60 20 15 LYS N N 120.825 . . 61 21 16 GLU H H 8.215 . . 62 21 16 GLU C C 177.289 . . 63 21 16 GLU CA C 57.261 . . 64 21 16 GLU CB C 29.969 . . 65 21 16 GLU N N 121.505 . . 66 22 17 ILE H H 8.056 . . 67 22 17 ILE C C 176.864 . . 68 22 17 ILE CA C 62.107 . . 69 22 17 ILE CB C 38.634 . . 70 22 17 ILE N N 120.855 . . 71 23 18 GLU H H 8.334 . . 72 23 18 GLU C C 176.727 . . 73 23 18 GLU CA C 57.088 . . 74 23 18 GLU CB C 30.114 . . 75 23 18 GLU N N 124.162 . . 76 24 19 LYS H H 8.122 . . 77 24 19 LYS C C 176.781 . . 78 24 19 LYS CA C 56.845 . . 79 24 19 LYS CB C 33.075 . . 80 24 19 LYS N N 121.511 . . 81 25 20 GLU H H 8.315 . . 82 25 20 GLU C C 176.374 . . 83 25 20 GLU CA C 56.889 . . 84 25 20 GLU CB C 30.190 . . 85 25 20 GLU N N 120.861 . . 86 26 21 ASN H H 8.419 . . 87 26 21 ASN C C 175.148 . . 88 26 21 ASN CA C 53.510 . . 89 26 21 ASN CB C 38.875 . . 90 26 21 ASN N N 119.700 . . 91 27 22 VAL H H 8.021 . . 92 27 22 VAL C C 175.790 . . 93 27 22 VAL CA C 62.281 . . 94 27 22 VAL CB C 32.788 . . 95 27 22 VAL N N 120.541 . . 96 28 23 ALA H H 8.339 . . 97 28 23 ALA C C 177.406 . . 98 28 23 ALA CA C 52.503 . . 99 28 23 ALA CB C 19.303 . . 100 28 23 ALA N N 127.703 . . 101 29 24 ALA H H 8.296 . . 102 29 24 ALA C C 177.955 . . 103 29 24 ALA CA C 52.629 . . 104 29 24 ALA CB C 19.300 . . 105 29 24 ALA N N 123.951 . . 106 30 25 THR H H 8.068 . . 107 30 25 THR C C 174.528 . . 108 30 25 THR CA C 61.557 . . 109 30 25 THR CB C 69.835 . . 110 30 25 THR N N 112.680 . . 111 31 26 ASP H H 8.319 . . 112 31 26 ASP C C 176.064 . . 113 31 26 ASP CA C 54.858 . . 114 31 26 ASP CB C 41.169 . . 115 31 26 ASP N N 122.095 . . 116 32 27 ASP H H 8.280 . . 117 32 27 ASP C C 176.434 . . 118 32 27 ASP CA C 54.820 . . 119 32 27 ASP CB C 41.116 . . 120 32 27 ASP N N 120.543 . . 121 33 28 VAL H H 8.003 . . 122 33 28 VAL C C 176.278 . . 123 33 28 VAL CA C 62.875 . . 124 33 28 VAL CB C 32.486 . . 125 33 28 VAL N N 120.188 . . 126 34 29 LEU H H 8.228 . . 127 34 29 LEU C C 177.304 . . 128 34 29 LEU CA C 55.686 . . 129 34 29 LEU CB C 42.282 . . 130 34 29 LEU N N 124.971 . . 131 35 30 ASP H H 8.229 . . 132 35 30 ASP C C 176.798 . . 133 35 30 ASP CA C 55.038 . . 134 35 30 ASP CB C 40.999 . . 135 35 30 ASP N N 121.142 . . 136 36 31 VAL H H 7.882 . . 137 36 31 VAL C C 176.526 . . 138 36 31 VAL CA C 62.952 . . 139 36 31 VAL CB C 32.489 . . 140 36 31 VAL N N 119.740 . . 141 37 32 LEU H H 8.217 . . 142 37 32 LEU C C 177.641 . . 143 37 32 LEU CA C 55.699 . . 144 37 32 LEU CB C 41.964 . . 145 37 32 LEU N N 124.168 . . 146 38 33 LEU H H 8.069 . . 147 38 33 LEU C C 177.701 . . 148 38 33 LEU CA C 55.887 . . 149 38 33 LEU CB C 42.133 . . 150 38 33 LEU N N 122.134 . . 151 39 34 GLU H H 8.180 . . 152 39 34 GLU C C 176.453 . . 153 39 34 GLU CA C 57.249 . . 154 39 34 GLU CB C 30.154 . . 155 39 34 GLU N N 120.401 . . 156 40 35 HIS H H 8.080 . . 157 40 35 HIS C C 175.220 . . 158 40 35 HIS CA C 56.604 . . 159 40 35 HIS CB C 30.750 . . 160 40 35 HIS N N 119.074 . . 161 42 37 VAL H H 7.941 . . 162 42 37 VAL C C 175.360 . . 163 42 37 VAL CA C 62.323 . . 164 42 37 VAL CB C 32.833 . . 165 42 37 VAL N N 122.329 . . 166 43 38 LYS H H 8.248 . . 167 43 38 LYS C C 176.224 . . 168 43 38 LYS CA C 56.278 . . 169 43 38 LYS CB C 33.076 . . 170 43 38 LYS N N 125.722 . . 171 44 39 ILE H H 8.297 . . 172 44 39 ILE C C 175.856 . . 173 44 39 ILE CA C 61.343 . . 174 44 39 ILE CB C 38.647 . . 175 44 39 ILE N N 123.885 . . 176 45 40 THR H H 7.754 . . 177 45 40 THR C C 179.114 . . 178 45 40 THR CA C 63.176 . . 179 45 40 THR CB C 70.677 . . 180 45 40 THR N N 123.498 . . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Im7_6-45 _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 8 3 SER H H 8.240 . . 2 8 3 SER C C 174.385 . . 3 8 3 SER CA C 58.853 . . 4 8 3 SER CB C 63.635 . . 5 8 3 SER N N 117.766 . . 6 9 4 ASP H H 8.069 . . 7 9 4 ASP C C 176.107 . . 8 9 4 ASP CA C 54.796 . . 9 9 4 ASP CB C 41.095 . . 10 9 4 ASP N N 121.489 . . 11 10 5 TYR H H 7.952 . . 12 10 5 TYR C C 176.584 . . 13 10 5 TYR CA C 57.985 . . 14 10 5 TYR CB C 38.843 . . 15 10 5 TYR N N 120.270 . . 16 11 6 THR H H 8.331 . . 17 11 6 THR C C 175.109 . . 18 11 6 THR CA C 61.681 . . 19 11 6 THR CB C 70.511 . . 20 11 6 THR N N 114.949 . . 21 12 7 GLU H H 8.619 . . 22 12 7 GLU C C 177.490 . . 23 12 7 GLU CA C 58.597 . . 24 12 7 GLU CB C 29.700 . . 25 12 7 GLU N N 122.606 . . 26 13 8 ALA H H 8.277 . . 27 13 8 ALA C C 179.743 . . 28 13 8 ALA CA C 54.192 . . 29 13 8 ALA CB C 18.690 . . 30 13 8 ALA N N 122.145 . . 31 14 9 GLU H H 8.102 . . 32 14 9 GLU C C 178.110 . . 33 14 9 GLU CA C 58.151 . . 34 14 9 GLU CB C 30.008 . . 35 14 9 GLU N N 118.905 . . 36 15 10 PHE H H 8.284 . . 37 15 10 PHE C C 176.607 . . 38 15 10 PHE CA C 59.888 . . 39 15 10 PHE CB C 39.422 . . 40 15 10 PHE N N 121.076 . . 41 16 11 VAL H H 8.051 . . 42 16 11 VAL C C 177.384 . . 43 16 11 VAL CA C 64.955 . . 44 16 11 VAL CB C 32.342 . . 45 16 11 VAL N N 119.872 . . 46 17 12 GLN H H 7.880 . . 47 17 12 GLN C C 177.300 . . 48 17 12 GLN CA C 57.553 . . 49 17 12 GLN CB C 28.512 . . 50 17 12 GLN N N 120.530 . . 51 18 13 LEU H H 7.951 . . 52 18 13 LEU C C 178.460 . . 53 18 13 LEU CA C 56.911 . . 54 18 13 LEU CB C 41.771 . . 55 18 13 LEU N N 122.307 . . 56 19 14 LEU H H 7.980 . . 57 19 14 LEU C C 178.709 . . 58 19 14 LEU CA C 56.713 . . 59 19 14 LEU CB C 41.137 . . 60 19 14 LEU N N 120.103 . . 61 20 15 LYS H H 7.959 . . 62 20 15 LYS C C 178.214 . . 63 20 15 LYS CA C 57.778 . . 64 20 15 LYS CB C 32.535 . . 65 20 15 LYS N N 119.717 . . 66 21 16 GLU H H 8.092 . . 67 21 16 GLU C C 178.069 . . 68 21 16 GLU CA C 57.756 . . 69 21 16 GLU CB C 29.741 . . 70 21 16 GLU N N 120.658 . . 71 22 17 ILE H H 8.005 . . 72 22 17 ILE C C 177.417 . . 73 22 17 ILE CA C 62.722 . . 74 22 17 ILE CB C 38.542 . . 75 22 17 ILE N N 120.298 . . 76 24 19 LYS H H 8.007 . . 77 24 19 LYS C C 177.212 . . 78 24 19 LYS CA C 57.184 . . 79 24 19 LYS CB C 32.899 . . 80 24 19 LYS N N 120.632 . . 81 25 20 GLU H H 8.220 . . 82 25 20 GLU C C 176.612 . . 83 25 20 GLU CA C 56.979 . . 84 25 20 GLU CB C 29.936 . . 85 25 20 GLU N N 119.775 . . 86 26 21 ASN H H 8.328 . . 87 26 21 ASN C C 175.387 . . 88 26 21 ASN CA C 53.590 . . 89 26 21 ASN CB C 38.796 . . 90 26 21 ASN N N 118.928 . . 91 27 22 VAL H H 7.969 . . 92 27 22 VAL C C 175.967 . . 93 27 22 VAL CA C 62.401 . . 94 27 22 VAL CB C 32.646 . . 95 27 22 VAL N N 120.112 . . 96 28 23 ALA H H 8.336 . . 97 28 23 ALA C C 177.590 . . 98 28 23 ALA CA C 52.518 . . 99 28 23 ALA CB C 19.245 . . 100 28 23 ALA N N 127.096 . . 101 29 24 ALA H H 8.271 . . 102 29 24 ALA C C 178.088 . . 103 29 24 ALA CA C 52.619 . . 104 29 24 ALA CB C 19.153 . . 105 29 24 ALA N N 123.512 . . 106 30 25 THR H H 8.016 . . 107 30 25 THR C C 174.894 . . 108 30 25 THR CA C 61.775 . . 109 30 25 THR CB C 69.865 . . 110 30 25 THR N N 112.396 . . 111 31 26 ASP H H 8.356 . . 112 31 26 ASP C C 176.462 . . 113 31 26 ASP CA C 55.287 . . 114 31 26 ASP CB C 41.059 . . 115 31 26 ASP N N 121.863 . . 116 32 27 ASP H H 8.279 . . 117 32 27 ASP C C 177.005 . . 118 32 27 ASP CA C 55.135 . . 119 32 27 ASP CB C 41.004 . . 120 32 27 ASP N N 120.092 . . 121 33 28 VAL H H 7.943 . . 122 33 28 VAL C C 176.777 . . 123 33 28 VAL CA C 63.543 . . 124 33 28 VAL CB C 32.480 . . 125 33 28 VAL N N 120.125 . . 126 34 29 LEU H H 8.207 . . 127 34 29 LEU C C 177.825 . . 128 34 29 LEU CA C 56.437 . . 129 34 29 LEU CB C 41.739 . . 130 34 29 LEU N N 123.496 . . 131 35 30 ASP H H 8.146 . . 132 35 30 ASP C C 177.670 . . 133 35 30 ASP CA C 55.871 . . 134 35 30 ASP CB C 40.902 . . 135 35 30 ASP N N 120.136 . . 136 36 31 VAL H H 7.784 . . 137 36 31 VAL C C 177.379 . . 138 36 31 VAL CA C 63.764 . . 139 36 31 VAL CB C 32.250 . . 140 36 31 VAL N N 119.549 . . 141 37 32 LEU H H 8.182 . . 142 37 32 LEU C C 178.229 . . 143 37 32 LEU CA C 56.437 . . 144 37 32 LEU CB C 41.983 . . 145 37 32 LEU N N 122.996 . . 146 38 33 LEU H H 8.202 . . 147 38 33 LEU C C 178.346 . . 148 38 33 LEU CA C 56.463 . . 149 38 33 LEU CB C 41.901 . . 150 38 33 LEU N N 120.974 . . 151 39 34 GLU H H 8.080 . . 152 39 34 GLU C C 177.135 . . 153 39 34 GLU CA C 57.735 . . 154 39 34 GLU CB C 29.892 . . 155 39 34 GLU N N 119.611 . . 156 40 35 HIS H H 7.983 . . 157 40 35 HIS C C 175.709 . . 158 40 35 HIS CA C 57.233 . . 159 40 35 HIS CB C 30.432 . . 160 40 35 HIS N N 117.983 . . 161 41 36 PHE H H 8.033 . . 162 41 36 PHE C C 175.924 . . 163 41 36 PHE CA C 58.576 . . 164 41 36 PHE CB C 39.817 . . 165 41 36 PHE N N 119.429 . . 166 42 37 VAL H H 7.940 . . 167 42 37 VAL C C 175.724 . . 168 42 37 VAL CA C 62.579 . . 169 42 37 VAL CB C 32.857 . . 170 42 37 VAL N N 120.972 . . 171 43 38 LYS H H 8.158 . . 172 43 38 LYS C C 176.536 . . 173 43 38 LYS CA C 56.375 . . 174 43 38 LYS CB C 33.114 . . 175 43 38 LYS N N 124.737 . . 176 44 39 ILE H H 8.198 . . 177 44 39 ILE C C 176.007 . . 178 44 39 ILE CA C 61.349 . . 179 44 39 ILE CB C 38.567 . . 180 44 39 ILE N N 122.992 . . 181 45 40 THR H H 7.741 . . 182 45 40 THR C C 179.316 . . 183 45 40 THR CA C 63.149 . . 184 45 40 THR CB C 70.629 . . 185 45 40 THR N N 123.351 . . stop_ save_