data_27071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BTHB domain from human FKBP25 ; _BMRB_accession_number 27071 _BMRB_flat_file_name bmr27071.str _Entry_type original _Submission_date 2017-04-12 _Accession_date 2017-04-12 _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 Upadhyay Santosh K. . 2 Mackereth Cameron D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 "13C chemical shifts" 210 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-01 update BMRB 'update entry citation' 2017-11-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27070 'human FKBP25' stop_ _Original_release_date 2017-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The basic tilted helix bundle domain of the prolyl isomerase FKBP25 is a novel double-stranded RNA binding module. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29036638 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dilworth David . . 2 Upadhyay Santosh K. . 3 Bonnafous Pierre . . 4 Edoo 'Amiirah Bibi' B. . 5 Bourbigot Sarah . . 6 Pesek-Jardim Francy . . 7 Gudavicius Geoff . . 8 Serpa Jason J. . 9 Petrotchenko Evgeniy V. . 10 Borchers Christoph H. . 11 Nelson Christopher J. . 12 Mackereth Cameron D. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 45 _Journal_issue 20 _Journal_ISSN 1362-4962 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11989 _Page_last 12004 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BTHB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BTHB $BTHB 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_BTHB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BTHB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GAMAAAVPQRAWTVEQLRSE QLPKKDIIKFLQEHGSDSFL AEHKLLGNIKNVAKTANKDH LVTAYNHLFETKRFKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 ALA 3 1 MET 4 2 ALA 5 3 ALA 6 4 ALA 7 5 VAL 8 6 PRO 9 7 GLN 10 8 ARG 11 9 ALA 12 10 TRP 13 11 THR 14 12 VAL 15 13 GLU 16 14 GLN 17 15 LEU 18 16 ARG 19 17 SER 20 18 GLU 21 19 GLN 22 20 LEU 23 21 PRO 24 22 LYS 25 23 LYS 26 24 ASP 27 25 ILE 28 26 ILE 29 27 LYS 30 28 PHE 31 29 LEU 32 30 GLN 33 31 GLU 34 32 HIS 35 33 GLY 36 34 SER 37 35 ASP 38 36 SER 39 37 PHE 40 38 LEU 41 39 ALA 42 40 GLU 43 41 HIS 44 42 LYS 45 43 LEU 46 44 LEU 47 45 GLY 48 46 ASN 49 47 ILE 50 48 LYS 51 49 ASN 52 50 VAL 53 51 ALA 54 52 LYS 55 53 THR 56 54 ALA 57 55 ASN 58 56 LYS 59 57 ASP 60 58 HIS 61 59 LEU 62 60 VAL 63 61 THR 64 62 ALA 65 63 TYR 66 64 ASN 67 65 HIS 68 66 LEU 69 67 PHE 70 68 GLU 71 69 THR 72 70 LYS 73 71 ARG 74 72 PHE 75 73 LYS 76 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q00688 FKBP3 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BTHB Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $BTHB 'recombinant technology' . Escherichia coli BL21 pLysY pET-His1a 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 $BTHB 310 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 '% v/v' '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 170 . mM pH 6.5 . 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 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 water H 1 protons ppm 4.759 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 HNCO' '3D HNCACB' '3D 1H-15N NOESY' 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 BTHB _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 3 MET H H 8.468 0.02 1 2 1 3 MET C C 175.912 0.2 1 3 1 3 MET CA C 55.408 0.2 1 4 1 3 MET CB C 33.032 0.2 1 5 1 3 MET N N 120.129 0.2 1 6 2 4 ALA H H 8.344 0.02 1 7 2 4 ALA C C 177.231 0.2 1 8 2 4 ALA CA C 52.475 0.2 1 9 2 4 ALA CB C 19.411 0.2 1 10 2 4 ALA N N 126.005 0.2 1 11 3 5 ALA H H 8.3 0.02 1 12 3 5 ALA C C 177.211 0.2 1 13 3 5 ALA CA C 52.326 0.2 1 14 3 5 ALA CB C 19.411 0.2 1 15 3 5 ALA N N 123.993 0.2 1 16 4 6 ALA H H 8.231 0.02 1 17 4 6 ALA C C 177.202 0.2 1 18 4 6 ALA CA C 52.146 0.2 1 19 4 6 ALA CB C 19.337 0.2 1 20 4 6 ALA N N 123.893 0.2 1 21 5 7 VAL H H 7.981 0.02 1 22 5 7 VAL CA C 59.527 0.2 1 23 5 7 VAL CB C 32.257 0.2 1 24 5 7 VAL N N 121.096 0.2 1 25 6 8 PRO C C 175.29 0.2 1 26 6 8 PRO CA C 62.518 0.2 1 27 6 8 PRO CB C 31.876 0.2 1 28 7 9 GLN H H 8.226 0.02 1 29 7 9 GLN HE21 H 7.449 0.02 2 30 7 9 GLN HE22 H 6.807 0.02 2 31 7 9 GLN C C 175.747 0.2 1 32 7 9 GLN CA C 55.022 0.2 1 33 7 9 GLN CB C 30.123 0.2 1 34 7 9 GLN CD C 180.251 0.2 1 35 7 9 GLN N N 118.519 0.2 1 36 7 9 GLN NE2 N 113.001 0.2 1 37 8 10 ARG H H 8.377 0.02 1 38 8 10 ARG C C 175.412 0.2 1 39 8 10 ARG CA C 55.972 0.2 1 40 8 10 ARG CB C 28.948 0.2 1 41 8 10 ARG N N 124.975 0.2 1 42 9 11 ALA H H 7.276 0.02 1 43 9 11 ALA C C 177.102 0.2 1 44 9 11 ALA CA C 52.988 0.2 1 45 9 11 ALA CB C 19.382 0.2 1 46 9 11 ALA N N 128.274 0.2 1 47 10 12 TRP H H 7.118 0.02 1 48 10 12 TRP HE1 H 10.128 0.02 1 49 10 12 TRP C C 177.005 0.2 1 50 10 12 TRP CA C 55.649 0.2 1 51 10 12 TRP CB C 31.091 0.2 1 52 10 12 TRP N N 114.929 0.2 1 53 10 12 TRP NE1 N 130.092 0.2 1 54 11 13 THR H H 8.845 0.02 1 55 11 13 THR C C 175.597 0.2 1 56 11 13 THR CA C 60.27 0.2 1 57 11 13 THR CB C 71.438 0.2 1 58 11 13 THR N N 114.426 0.2 1 59 12 14 VAL H H 8.906 0.02 1 60 12 14 VAL C C 177.08 0.2 1 61 12 14 VAL CA C 67.479 0.2 1 62 12 14 VAL CB C 31.405 0.2 1 63 12 14 VAL N N 120.493 0.2 1 64 13 15 GLU H H 8.398 0.02 1 65 13 15 GLU C C 179.743 0.2 1 66 13 15 GLU CA C 60.339 0.2 1 67 13 15 GLU CB C 28.828 0.2 1 68 13 15 GLU N N 118.425 0.2 1 69 14 16 GLN H H 7.616 0.02 1 70 14 16 GLN HE21 H 7.55 0.02 2 71 14 16 GLN HE22 H 6.894 0.02 2 72 14 16 GLN C C 179.088 0.2 1 73 14 16 GLN CA C 58.887 0.2 1 74 14 16 GLN CB C 28.744 0.2 1 75 14 16 GLN N N 118.796 0.2 1 76 14 16 GLN NE2 N 110.799 0.2 1 77 15 17 LEU H H 8.137 0.02 1 78 15 17 LEU C C 178.16 0.2 1 79 15 17 LEU CA C 57.625 0.2 1 80 15 17 LEU CB C 43.309 0.2 1 81 15 17 LEU N N 118.327 0.2 1 82 16 18 ARG H H 7.651 0.02 1 83 16 18 ARG C C 176.17 0.2 1 84 16 18 ARG CA C 57.63 0.2 1 85 16 18 ARG CB C 30.718 0.2 1 86 16 18 ARG N N 113.549 0.2 1 87 17 19 SER H H 7.26 0.02 1 88 17 19 SER CA C 58.608 0.2 1 89 17 19 SER CB C 64.23 0.2 1 90 17 19 SER N N 115.784 0.2 1 91 18 20 GLU H H 8.939 0.02 1 92 18 20 GLU C C 177.562 0.2 1 93 18 20 GLU CA C 57.987 0.2 1 94 18 20 GLU CB C 29.286 0.2 1 95 18 20 GLU N N 124.31 0.2 1 96 19 21 GLN H H 8.046 0.02 1 97 19 21 GLN HE21 H 7.552 0.02 2 98 19 21 GLN HE22 H 6.856 0.02 2 99 19 21 GLN C C 174.994 0.2 1 100 19 21 GLN CA C 57.176 0.2 1 101 19 21 GLN CB C 28.457 0.2 1 102 19 21 GLN N N 115.949 0.2 1 103 19 21 GLN NE2 N 112.362 0.2 1 104 20 22 LEU H H 7.13 0.02 1 105 20 22 LEU CA C 50.913 0.2 1 106 20 22 LEU CB C 42.404 0.2 1 107 20 22 LEU N N 123.25 0.2 1 108 21 23 PRO C C 177.863 0.2 1 109 21 23 PRO CA C 62.298 0.2 1 110 22 24 LYS H H 8.804 0.02 1 111 22 24 LYS C C 179.101 0.2 1 112 22 24 LYS CA C 61.158 0.2 1 113 22 24 LYS CB C 32.768 0.2 1 114 22 24 LYS N N 121.41 0.2 1 115 23 25 LYS H H 8.888 0.02 1 116 23 25 LYS C C 176.908 0.2 1 117 23 25 LYS CA C 60.154 0.2 1 118 23 25 LYS CB C 31.764 0.2 1 119 23 25 LYS N N 115.425 0.2 1 120 24 26 ASP H H 7.242 0.02 1 121 24 26 ASP C C 179.281 0.2 1 122 24 26 ASP CA C 57.715 0.2 1 123 24 26 ASP CB C 40.09 0.2 1 124 24 26 ASP N N 120.591 0.2 1 125 25 27 ILE H H 7.208 0.02 1 126 25 27 ILE C C 178.113 0.2 1 127 25 27 ILE CA C 65.152 0.2 1 128 25 27 ILE CB C 38.672 0.2 1 129 25 27 ILE N N 120.755 0.2 1 130 26 28 ILE H H 8.389 0.02 1 131 26 28 ILE C C 177.032 0.2 1 132 26 28 ILE CA C 67.025 0.2 1 133 26 28 ILE CB C 38.593 0.2 1 134 26 28 ILE N N 118.72 0.2 1 135 27 29 LYS H H 8.509 0.02 1 136 27 29 LYS C C 177.934 0.2 1 137 27 29 LYS CA C 60.723 0.2 1 138 27 29 LYS CB C 32.736 0.2 1 139 27 29 LYS N N 119.935 0.2 1 140 28 30 PHE H H 7.675 0.02 1 141 28 30 PHE C C 178.574 0.2 1 142 28 30 PHE CA C 62.705 0.2 1 143 28 30 PHE CB C 39.787 0.2 1 144 28 30 PHE N N 117.918 0.2 1 145 29 31 LEU H H 8.709 0.02 1 146 29 31 LEU C C 178.717 0.2 1 147 29 31 LEU CA C 58.783 0.2 1 148 29 31 LEU CB C 41.942 0.2 1 149 29 31 LEU N N 119.86 0.2 1 150 30 32 GLN H H 9.119 0.02 1 151 30 32 GLN HE21 H 7.89 0.02 2 152 30 32 GLN HE22 H 7.052 0.02 2 153 30 32 GLN C C 178.024 0.2 1 154 30 32 GLN CA C 59.072 0.2 1 155 30 32 GLN CB C 28.11 0.2 1 156 30 32 GLN N N 116.983 0.2 1 157 30 32 GLN NE2 N 108.864 0.2 1 158 31 33 GLU H H 7.975 0.02 1 159 31 33 GLU C C 177.584 0.2 1 160 31 33 GLU CA C 57.885 0.2 1 161 31 33 GLU CB C 30.028 0.2 1 162 31 33 GLU N N 116.248 0.2 1 163 32 34 HIS H H 7.341 0.02 1 164 32 34 HIS C C 175.021 0.2 1 165 32 34 HIS CA C 57.182 0.2 1 166 32 34 HIS CB C 30.821 0.2 1 167 32 34 HIS N N 111.41 0.2 1 168 33 35 GLY H H 8.747 0.02 1 169 33 35 GLY C C 172.026 0.2 1 170 33 35 GLY CA C 44.713 0.2 1 171 33 35 GLY N N 110.672 0.2 1 172 34 36 SER H H 8.297 0.02 1 173 34 36 SER C C 173.963 0.2 1 174 34 36 SER CA C 57.924 0.2 1 175 34 36 SER CB C 64.406 0.2 1 176 34 36 SER N N 117.927 0.2 1 177 35 37 ASP H H 9.056 0.02 1 178 35 37 ASP C C 178.955 0.2 1 179 35 37 ASP CA C 58.381 0.2 1 180 35 37 ASP CB C 39.862 0.2 1 181 35 37 ASP N N 122.162 0.2 1 182 36 38 SER H H 8.522 0.02 1 183 36 38 SER C C 176.767 0.2 1 184 36 38 SER CB C 61.805 0.2 1 185 36 38 SER N N 114.596 0.2 1 186 37 39 PHE H H 7.86 0.02 1 187 37 39 PHE C C 177.994 0.2 1 188 37 39 PHE CA C 62.468 0.2 1 189 37 39 PHE CB C 39.269 0.2 1 190 37 39 PHE N N 126.775 0.2 1 191 38 40 LEU H H 8.892 0.02 1 192 38 40 LEU C C 179.765 0.2 1 193 38 40 LEU CA C 58.057 0.2 1 194 38 40 LEU CB C 41.95 0.2 1 195 38 40 LEU N N 121.167 0.2 1 196 39 41 ALA H H 8.621 0.02 1 197 39 41 ALA C C 181.971 0.2 1 198 39 41 ALA CA C 55.461 0.2 1 199 39 41 ALA CB C 18.109 0.2 1 200 39 41 ALA N N 122.826 0.2 1 201 40 42 GLU H H 8.051 0.02 1 202 40 42 GLU C C 177.595 0.2 1 203 40 42 GLU CA C 58.936 0.2 1 204 40 42 GLU CB C 29.565 0.2 1 205 40 42 GLU N N 119.775 0.2 1 206 41 43 HIS H H 7.122 0.02 1 207 41 43 HIS C C 172.617 0.2 1 208 41 43 HIS CA C 57.146 0.2 1 209 41 43 HIS CB C 29.417 0.2 1 210 41 43 HIS N N 113.304 0.2 1 211 42 44 LYS H H 7.832 0.02 1 212 42 44 LYS C C 176.746 0.2 1 213 42 44 LYS CA C 57.541 0.2 1 214 42 44 LYS CB C 28.442 0.2 1 215 42 44 LYS N N 117.224 0.2 1 216 43 45 LEU H H 8.307 0.02 1 217 43 45 LEU C C 175.271 0.2 1 218 43 45 LEU CA C 53.701 0.2 1 219 43 45 LEU CB C 44.431 0.2 1 220 43 45 LEU N N 115.908 0.2 1 221 44 46 LEU H H 7.431 0.02 1 222 44 46 LEU C C 176.82 0.2 1 223 44 46 LEU CA C 54.71 0.2 1 224 44 46 LEU CB C 43.012 0.2 1 225 44 46 LEU N N 119.017 0.2 1 226 45 47 GLY H H 8.328 0.02 1 227 45 47 GLY C C 172.812 0.2 1 228 45 47 GLY CA C 43.703 0.2 1 229 45 47 GLY N N 109.877 0.2 1 230 46 48 ASN H H 8.494 0.02 1 231 46 48 ASN HD21 H 7.799 0.02 2 232 46 48 ASN HD22 H 7.024 0.02 2 233 46 48 ASN C C 177.491 0.2 1 234 46 48 ASN CA C 53.981 0.2 1 235 46 48 ASN CB C 39.369 0.2 1 236 46 48 ASN N N 118.347 0.2 1 237 46 48 ASN ND2 N 112.778 0.2 1 238 47 49 ILE H H 8.915 0.02 1 239 47 49 ILE C C 176.213 0.2 1 240 47 49 ILE CA C 66.137 0.2 1 241 47 49 ILE CB C 38.041 0.2 1 242 47 49 ILE N N 127.019 0.2 1 243 48 50 LYS H H 8.184 0.02 1 244 48 50 LYS C C 178.822 0.2 1 245 48 50 LYS CA C 59.704 0.2 1 246 48 50 LYS CB C 32.401 0.2 1 247 48 50 LYS N N 119.126 0.2 1 248 49 51 ASN H H 7.642 0.02 1 249 49 51 ASN HD21 H 7.763 0.02 2 250 49 51 ASN HD22 H 7.004 0.02 2 251 49 51 ASN C C 178.039 0.2 1 252 49 51 ASN CA C 55.489 0.2 1 253 49 51 ASN CB C 38.553 0.2 1 254 49 51 ASN N N 117.265 0.2 1 255 49 51 ASN ND2 N 113.741 0.2 1 256 50 52 VAL H H 8.337 0.02 1 257 50 52 VAL C C 178.036 0.2 1 258 50 52 VAL CA C 65.611 0.2 1 259 50 52 VAL CB C 32.363 0.2 1 260 50 52 VAL N N 121.61 0.2 1 261 51 53 ALA H H 8.492 0.02 1 262 51 53 ALA C C 177.837 0.2 1 263 51 53 ALA CA C 55.202 0.2 1 264 51 53 ALA CB C 18.42 0.2 1 265 51 53 ALA N N 119.581 0.2 1 266 52 54 LYS H H 7.211 0.02 1 267 52 54 LYS C C 178.401 0.2 1 268 52 54 LYS CA C 58.605 0.2 1 269 52 54 LYS CB C 33.219 0.2 1 270 52 54 LYS N N 114.156 0.2 1 271 53 55 THR H H 7.415 0.02 1 272 53 55 THR C C 174.273 0.2 1 273 53 55 THR CA C 62.143 0.2 1 274 53 55 THR CB C 69.732 0.2 1 275 53 55 THR N N 107.177 0.2 1 276 54 56 ALA H H 7.828 0.02 1 277 54 56 ALA HA H 4.67 0.02 1 278 54 56 ALA C C 175.821 0.2 1 279 54 56 ALA CA C 51.515 0.2 1 280 54 56 ALA CB C 19.824 0.2 1 281 54 56 ALA N N 125.807 0.2 1 282 55 57 ASN H H 8.455 0.02 1 283 55 57 ASN HD21 H 6.929 0.02 2 284 55 57 ASN HD22 H 7.642 0.02 2 285 55 57 ASN CA C 51.097 0.2 1 286 55 57 ASN CB C 39.714 0.2 1 287 55 57 ASN N N 119.514 0.2 1 288 55 57 ASN ND2 N 112.901 0.2 1 289 56 58 LYS C C 177.863 0.2 1 290 57 59 ASP H H 8.367 0.02 1 291 57 59 ASP C C 178.889 0.2 1 292 57 59 ASP CA C 58.409 0.2 1 293 57 59 ASP CB C 40.178 0.2 1 294 57 59 ASP N N 118.602 0.2 1 295 58 60 HIS H H 8.067 0.02 1 296 58 60 HIS C C 178.397 0.2 1 297 58 60 HIS CA C 59.23 0.2 1 298 58 60 HIS CB C 31.467 0.2 1 299 58 60 HIS N N 119.675 0.2 1 300 59 61 LEU H H 7.915 0.02 1 301 59 61 LEU C C 178.198 0.2 1 302 59 61 LEU CA C 57.505 0.2 1 303 59 61 LEU CB C 41.326 0.2 1 304 59 61 LEU N N 118.657 0.2 1 305 60 62 VAL H H 8.709 0.02 1 306 60 62 VAL C C 177.636 0.2 1 307 60 62 VAL CA C 67.375 0.2 1 308 60 62 VAL CB C 31.915 0.2 1 309 60 62 VAL N N 121.056 0.2 1 310 61 63 THR H H 7.829 0.02 1 311 61 63 THR C C 176.368 0.2 1 312 61 63 THR CA C 66.86 0.2 1 313 61 63 THR CB C 67.977 0.2 1 314 61 63 THR N N 115.68 0.2 1 315 62 64 ALA H H 8.216 0.02 1 316 62 64 ALA C C 178.147 0.2 1 317 62 64 ALA CA C 55.595 0.2 1 318 62 64 ALA CB C 18.894 0.2 1 319 62 64 ALA N N 122.943 0.2 1 320 63 65 TYR H H 8.783 0.02 1 321 63 65 TYR C C 176.794 0.2 1 322 63 65 TYR CA C 63.014 0.2 1 323 63 65 TYR CB C 39.333 0.2 1 324 63 65 TYR N N 120.039 0.2 1 325 64 66 ASN H H 8.627 0.02 1 326 64 66 ASN HD21 H 7.749 0.02 2 327 64 66 ASN HD22 H 5.99 0.02 2 328 64 66 ASN C C 178.951 0.2 1 329 64 66 ASN CA C 56.5 0.2 1 330 64 66 ASN CB C 37.353 0.2 1 331 64 66 ASN N N 116.386 0.2 1 332 64 66 ASN ND2 N 110.1 0.2 1 333 65 67 HIS H H 8.993 0.02 1 334 65 67 HIS C C 178.49 0.2 1 335 65 67 HIS CA C 58.221 0.2 1 336 65 67 HIS CB C 30.316 0.2 1 337 65 67 HIS N N 119.33 0.2 1 338 66 68 LEU H H 8.593 0.02 1 339 66 68 LEU C C 177.069 0.2 1 340 66 68 LEU CA C 58.622 0.2 1 341 66 68 LEU CB C 39.488 0.2 1 342 66 68 LEU N N 124.278 0.2 1 343 67 69 PHE H H 6.966 0.02 1 344 67 69 PHE C C 177.901 0.2 1 345 67 69 PHE CA C 62.777 0.2 1 346 67 69 PHE CB C 39.493 0.2 1 347 67 69 PHE N N 113.323 0.2 1 348 68 70 GLU H H 8.419 0.02 1 349 68 70 GLU HA H 4.19 0.02 1 350 68 70 GLU C C 178.595 0.2 1 351 68 70 GLU CA C 59.12 0.2 1 352 68 70 GLU CB C 30.582 0.2 1 353 68 70 GLU N N 119.591 0.2 1 354 69 71 THR H H 7.9 0.02 1 355 69 71 THR C C 174.99 0.2 1 356 69 71 THR CA C 62.567 0.2 1 357 69 71 THR CB C 71.061 0.2 1 358 69 71 THR N N 106.077 0.2 1 359 70 72 LYS H H 7.685 0.02 1 360 70 72 LYS C C 176.833 0.2 1 361 70 72 LYS CA C 57.138 0.2 1 362 70 72 LYS CB C 28.793 0.2 1 363 70 72 LYS N N 117.745 0.2 1 364 71 73 ARG H H 6.326 0.02 1 365 71 73 ARG C C 174.63 0.2 1 366 71 73 ARG CB C 28.671 0.2 1 367 71 73 ARG N N 121.961 0.2 1 368 72 74 PHE H H 7.141 0.02 1 369 72 74 PHE C C 177.09 0.2 1 370 72 74 PHE CA C 56.367 0.2 1 371 72 74 PHE CB C 40.608 0.2 1 372 72 74 PHE N N 117.919 0.2 1 373 73 75 LYS H H 7.936 0.02 1 374 73 75 LYS C C 175.594 0.2 1 375 73 75 LYS CA C 57.189 0.2 1 376 73 75 LYS CB C 33.488 0.2 1 377 73 75 LYS N N 121.894 0.2 1 378 74 76 GLY H H 8.02 0.02 1 379 74 76 GLY CA C 46.179 0.2 1 380 74 76 GLY N N 117.34 0.2 1 stop_ save_