data_27113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C assignments of apo-form dFABP ; _BMRB_accession_number 27113 _BMRB_flat_file_name bmr27113.str _Entry_type original _Submission_date 2017-05-26 _Accession_date 2017-05-26 _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 Cheng Yi-Yun . . 2 Lyu Ping-Chiang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 121 "13C chemical shifts" 286 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-28 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27112 'complex of dFABP with oleic acid' stop_ _Original_release_date 2017-06-01 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The ligand-mediated affinity of brain-type fatty acid-binding protein for membranes determines the directionality of lipophilic cargo transport ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31404652 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheng Yi-Yun Y. . 2 Huang Yun-Fang F. . 3 Lin Hsin-Hui H. . 4 Chang 'Wun-Shaing Wayne' W. . 5 Lyu Ping-Chiang C. . stop_ _Journal_abbreviation 'Biochim Biophys Acta Mol Cell Biol Lipids' _Journal_name_full 'Biochimica et biophysica acta. Molecular and cell biology of lipids' _Journal_volume 1864 _Journal_issue 12 _Journal_ISSN 1879-2618 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 158506 _Page_last 158506 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'apo-form dFABP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo-form dFABP' $apo-form_dFABP 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_apo-form_dFABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apo-form_dFABP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; MSFVGKKYKLDKSENFDEYM KELGVGLVTRKMGNSLSPTV EVTLEGDTYTLTTTSTFKTS AISFKLGVEFDEETLDGRNV KSIITLDGNKLTQEQKGDKP TTIVREFTDNELITTLTIGN VKCVRVYKAV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 PHE 4 VAL 5 GLY 6 LYS 7 LYS 8 TYR 9 LYS 10 LEU 11 ASP 12 LYS 13 SER 14 GLU 15 ASN 16 PHE 17 ASP 18 GLU 19 TYR 20 MET 21 LYS 22 GLU 23 LEU 24 GLY 25 VAL 26 GLY 27 LEU 28 VAL 29 THR 30 ARG 31 LYS 32 MET 33 GLY 34 ASN 35 SER 36 LEU 37 SER 38 PRO 39 THR 40 VAL 41 GLU 42 VAL 43 THR 44 LEU 45 GLU 46 GLY 47 ASP 48 THR 49 TYR 50 THR 51 LEU 52 THR 53 THR 54 THR 55 SER 56 THR 57 PHE 58 LYS 59 THR 60 SER 61 ALA 62 ILE 63 SER 64 PHE 65 LYS 66 LEU 67 GLY 68 VAL 69 GLU 70 PHE 71 ASP 72 GLU 73 GLU 74 THR 75 LEU 76 ASP 77 GLY 78 ARG 79 ASN 80 VAL 81 LYS 82 SER 83 ILE 84 ILE 85 THR 86 LEU 87 ASP 88 GLY 89 ASN 90 LYS 91 LEU 92 THR 93 GLN 94 GLU 95 GLN 96 LYS 97 GLY 98 ASP 99 LYS 100 PRO 101 THR 102 THR 103 ILE 104 VAL 105 ARG 106 GLU 107 PHE 108 THR 109 ASP 110 ASN 111 GLU 112 LEU 113 ILE 114 THR 115 THR 116 LEU 117 THR 118 ILE 119 GLY 120 ASN 121 VAL 122 LYS 123 CYS 124 VAL 125 ARG 126 VAL 127 TYR 128 LYS 129 ALA 130 VAL 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 $apo-form_dFABP 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $apo-form_dFABP 'recombinant technology' . Escherichia coli . pET23a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $apo-form_dFABP 0.75 mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 10 % . . 'natural abundance' DSS na na . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_1 save_ save_3D_CB(CA)(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CB(CA)(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _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 pH 6.8 . 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 'apo-form dFABP' C 13 'methyl carbon' ppm 0 internal indirect . . . 0.25 'apo-form dFABP' H 1 protons ppm 0 internal indirect . . . 1.0 'apo-form dFABP' N 15 nitrogen ppm 0 internal indirect . . . 0.1 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 HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '3D CB(CA)(CO)NH' '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 'apo-form dFABP' _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 2 2 SER H H 7.629 0.004 . 2 2 2 SER C C 174.278 0.000 . 3 2 2 SER CA C 56.562 0.116 . 4 2 2 SER CB C 62.641 0.000 . 5 2 2 SER N N 113.176 0.061 . 6 3 3 PHE H H 8.371 0.005 . 7 3 3 PHE C C 173.450 0.000 . 8 3 3 PHE CA C 54.291 0.014 . 9 3 3 PHE CB C 37.273 0.105 . 10 3 3 PHE N N 119.083 0.038 . 11 4 4 VAL H H 7.109 0.009 . 12 4 4 VAL C C 171.173 0.000 . 13 4 4 VAL CA C 61.359 0.035 . 14 4 4 VAL CB C 28.572 0.017 . 15 4 4 VAL N N 123.761 0.032 . 16 5 5 GLY H H 9.396 0.018 . 17 5 5 GLY C C 174.712 0.000 . 18 5 5 GLY CA C 42.860 0.031 . 19 5 5 GLY N N 115.327 0.060 . 20 6 6 LYS H H 7.437 0.004 . 21 6 6 LYS C C 174.113 0.000 . 22 6 6 LYS CA C 52.738 0.037 . 23 6 6 LYS CB C 31.396 0.000 . 24 6 6 LYS N N 119.742 0.019 . 25 7 7 LYS H H 8.275 0.001 . 26 7 7 LYS C C 171.094 0.000 . 27 7 7 LYS CA C 56.442 0.000 . 28 7 7 LYS CB C 36.397 0.029 . 29 7 7 LYS N N 122.651 0.022 . 30 8 8 TYR H H 8.730 0.008 . 31 8 8 TYR N N 119.786 0.122 . 32 10 10 LEU H H 8.064 0.004 . 33 10 10 LEU C C 174.676 0.000 . 34 10 10 LEU CA C 55.184 0.020 . 35 10 10 LEU CB C 39.278 0.022 . 36 10 10 LEU N N 130.219 0.046 . 37 11 11 ASP H H 9.578 0.016 . 38 11 11 ASP C C 173.973 0.000 . 39 11 11 ASP CA C 52.470 0.006 . 40 11 11 ASP CB C 43.453 0.069 . 41 11 11 ASP N N 127.662 0.033 . 42 12 12 LYS H H 7.742 0.009 . 43 12 12 LYS C C 174.644 0.000 . 44 12 12 LYS CA C 52.609 0.028 . 45 12 12 LYS CB C 33.545 0.000 . 46 12 12 LYS N N 115.526 0.023 . 47 13 13 SER H H 8.476 0.012 . 48 13 13 SER C C 175.531 0.000 . 49 13 13 SER CA C 54.433 0.036 . 50 13 13 SER CB C 61.868 0.024 . 51 13 13 SER N N 116.080 0.155 . 52 14 14 GLU H H 8.754 0.009 . 53 14 14 GLU C C 172.869 0.000 . 54 14 14 GLU CA C 52.573 0.019 . 55 14 14 GLU CB C 30.135 0.014 . 56 14 14 GLU N N 128.236 0.051 . 57 15 15 ASN H H 9.357 0.003 . 58 15 15 ASN C C 172.888 0.000 . 59 15 15 ASN CA C 51.595 0.051 . 60 15 15 ASN N N 121.367 0.025 . 61 16 16 PHE H H 8.652 0.002 . 62 16 16 PHE C C 171.199 0.000 . 63 16 16 PHE CA C 56.989 0.023 . 64 16 16 PHE N N 120.305 0.045 . 65 17 17 ASP H H 8.682 0.004 . 66 17 17 ASP CA C 56.059 0.000 . 67 17 17 ASP N N 119.821 0.089 . 68 19 19 TYR H H 7.534 0.013 . 69 19 19 TYR CA C 59.965 0.045 . 70 19 19 TYR CB C 36.268 0.044 . 71 19 19 TYR N N 120.132 0.047 . 72 20 20 MET H H 8.163 0.004 . 73 20 20 MET C C 170.324 0.000 . 74 20 20 MET CA C 57.489 0.005 . 75 20 20 MET CB C 31.844 0.002 . 76 20 20 MET N N 115.718 0.040 . 77 21 21 LYS H H 8.556 0.003 . 78 21 21 LYS C C 168.467 0.000 . 79 21 21 LYS CA C 57.479 0.041 . 80 21 21 LYS CB C 29.623 0.094 . 81 21 21 LYS N N 119.928 0.017 . 82 22 22 GLU H H 7.786 0.011 . 83 22 22 GLU C C 170.822 0.000 . 84 22 22 GLU CA C 55.608 0.050 . 85 22 22 GLU CB C 26.404 0.094 . 86 22 22 GLU N N 121.749 0.067 . 87 23 23 LEU H H 7.222 0.007 . 88 23 23 LEU C C 171.692 0.000 . 89 23 23 LEU CA C 52.734 0.029 . 90 23 23 LEU CB C 41.154 0.029 . 91 23 23 LEU N N 117.227 0.060 . 92 24 24 GLY H H 7.568 0.005 . 93 24 24 GLY CA C 42.159 0.129 . 94 24 24 GLY N N 106.156 0.050 . 95 25 25 VAL H H 8.040 0.000 . 96 25 25 VAL N N 107.638 0.000 . 97 26 26 GLY H H 8.044 0.000 . 98 26 26 GLY C C 171.986 0.000 . 99 26 26 GLY CA C 48.513 0.004 . 100 26 26 GLY N N 107.597 0.000 . 101 27 27 LEU H H 8.252 0.003 . 102 27 27 LEU C C 173.905 0.000 . 103 27 27 LEU CA C 56.695 0.012 . 104 27 27 LEU CB C 39.669 0.009 . 105 27 27 LEU N N 116.885 0.016 . 106 28 28 VAL H H 8.300 0.005 . 107 28 28 VAL C C 170.272 0.000 . 108 28 28 VAL CA C 64.026 0.017 . 109 28 28 VAL CB C 28.668 0.002 . 110 28 28 VAL N N 117.978 0.048 . 111 29 29 THR H H 7.435 0.010 . 112 29 29 THR CA C 63.758 0.000 . 113 29 29 THR N N 117.824 0.022 . 114 30 30 ARG H H 7.752 0.000 . 115 30 30 ARG C C 173.883 0.000 . 116 30 30 ARG CA C 58.95 0.000 . 117 30 30 ARG N N 122.678 0.000 . 118 31 31 LYS H H 8.639 0.000 . 119 31 31 LYS C C 168.376 0.000 . 120 31 31 LYS CA C 57.033 0.006 . 121 31 31 LYS N N 116.791 0.036 . 122 32 32 MET H H 7.256 0.003 . 123 32 32 MET C C 169.594 0.000 . 124 32 32 MET CA C 55.005 0.015 . 125 32 32 MET N N 117.672 0.041 . 126 33 33 GLY H H 8.942 0.004 . 127 33 33 GLY C C 173.321 0.000 . 128 33 33 GLY CA C 45.229 0.006 . 129 33 33 GLY N N 107.835 0.055 . 130 34 34 ASN H H 8.371 0.007 . 131 34 34 ASN C C 173.103 0.000 . 132 34 34 ASN CA C 52.627 0.034 . 133 34 34 ASN CB C 36.795 0.003 . 134 34 34 ASN N N 117.228 0.137 . 135 35 35 SER H H 7.590 0.004 . 136 35 35 SER C C 174.442 0.000 . 137 35 35 SER CA C 56.439 0.028 . 138 35 35 SER CB C 62.296 0.009 . 139 35 35 SER N N 112.905 0.038 . 140 36 36 LEU H H 7.153 0.005 . 141 36 36 LEU C C 172.082 0.000 . 142 36 36 LEU CA C 52.298 0.000 . 143 36 36 LEU CB C 41.586 0.000 . 144 36 36 LEU N N 120.795 0.044 . 145 38 38 PRO C C 177.482 0.000 . 146 38 38 PRO CA C 61.468 0.000 . 147 39 39 THR H H 7.513 0.004 . 148 39 39 THR C C 172.227 0.000 . 149 39 39 THR CA C 63.519 0.004 . 150 39 39 THR N N 117.857 0.031 . 151 40 40 VAL H H 8.498 0.003 . 152 40 40 VAL CA C 58.161 0.027 . 153 40 40 VAL N N 123.134 0.031 . 154 41 41 GLU H H 8.395 0.004 . 155 41 41 GLU C C 173.796 0.000 . 156 41 41 GLU CA C 52.752 0.012 . 157 41 41 GLU N N 123.950 0.032 . 158 42 42 VAL H H 10.093 0.010 . 159 42 42 VAL C C 173.512 0.000 . 160 42 42 VAL CA C 58.014 0.032 . 161 42 42 VAL CB C 30.689 0.015 . 162 42 42 VAL N N 129.758 0.036 . 163 43 43 THR H H 9.343 0.004 . 164 43 43 THR C C 176.618 0.000 . 165 43 43 THR CA C 57.327 0.021 . 166 43 43 THR CB C 68.849 0.002 . 167 43 43 THR N N 118.572 0.016 . 168 44 44 LEU H H 8.063 0.004 . 169 44 44 LEU C C 174.191 0.000 . 170 44 44 LEU N N 121.270 0.018 . 171 45 45 GLU H H 7.993 0.004 . 172 45 45 GLU C C 172.694 0.000 . 173 45 45 GLU CA C 52.315 0.006 . 174 45 45 GLU CB C 28.597 0.020 . 175 45 45 GLU N N 127.535 0.030 . 176 46 46 GLY H H 8.878 0.003 . 177 46 46 GLY C C 175.548 0.000 . 178 46 46 GLY CA C 44.944 0.008 . 179 46 46 GLY N N 117.792 0.021 . 180 47 47 ASP H H 8.287 0.003 . 181 47 47 ASP C C 173.771 0.000 . 182 47 47 ASP CA C 50.248 0.000 . 183 47 47 ASP CB C 38.434 0.000 . 184 47 47 ASP N N 126.499 0.017 . 185 48 48 THR H H 7.974 0.020 . 186 48 48 THR C C 174.331 0.000 . 187 48 48 THR CA C 59.777 0.005 . 188 48 48 THR CB C 67.199 0.000 . 189 48 48 THR N N 116.108 0.164 . 190 49 49 TYR H H 9.019 0.006 . 191 49 49 TYR CA C 54.929 0.000 . 192 49 49 TYR N N 133.102 0.048 . 193 51 51 LEU H H 8.887 0.000 . 194 51 51 LEU C C 176.170 0.000 . 195 51 51 LEU N N 120.249 0.000 . 196 52 52 THR H H 9.283 0.004 . 197 52 52 THR C C 171.070 0.000 . 198 52 52 THR N N 119.432 0.040 . 199 53 53 THR H H 9.219 0.010 . 200 53 53 THR CB C 68.031 0.000 . 201 53 53 THR N N 119.346 0.036 . 202 54 54 THR C C 175.007 0.000 . 203 54 54 THR CA C 59.278 0.023 . 204 54 54 THR CB C 67.068 0.268 . 205 55 55 SER H H 9.385 0.004 . 206 55 55 SER CA C 53.770 0.003 . 207 55 55 SER CB C 63.111 0.002 . 208 55 55 SER N N 122.630 0.030 . 209 56 56 THR H H 8.576 0.003 . 210 56 56 THR C C 173.877 0.000 . 211 56 56 THR CA C 61.573 0.034 . 212 56 56 THR CB C 65.714 0.000 . 213 56 56 THR N N 127.403 0.063 . 214 57 57 PHE H H 7.220 0.009 . 215 57 57 PHE C C 174.211 0.000 . 216 57 57 PHE CA C 55.548 0.008 . 217 57 57 PHE CB C 39.029 0.096 . 218 57 57 PHE N N 119.061 0.125 . 219 58 58 LYS H H 6.924 0.003 . 220 58 58 LYS C C 174.163 0.000 . 221 58 58 LYS CA C 53.572 0.015 . 222 58 58 LYS CB C 33.834 0.039 . 223 58 58 LYS N N 116.377 0.054 . 224 59 59 THR H H 8.532 0.005 . 225 59 59 THR CA C 58.992 0.000 . 226 59 59 THR CB C 68.481 0.000 . 227 59 59 THR N N 122.039 0.029 . 228 60 60 SER C C 177.500 0.000 . 229 60 60 SER CA C 56.341 0.003 . 230 60 60 SER CB C 64.320 0.000 . 231 61 61 ALA H H 9.077 0.022 . 232 61 61 ALA C C 175.306 0.000 . 233 61 61 ALA CA C 50.663 0.086 . 234 61 61 ALA N N 128.984 0.019 . 235 62 62 ILE H H 8.736 0.006 . 236 62 62 ILE C C 175.124 0.000 . 237 62 62 ILE CA C 59.347 0.099 . 238 62 62 ILE N N 127.274 0.026 . 239 63 63 SER H H 8.999 0.002 . 240 63 63 SER C C 176.825 0.000 . 241 63 63 SER CA C 54.009 0.042 . 242 63 63 SER CB C 65.133 0.006 . 243 63 63 SER N N 121.706 0.014 . 244 64 64 PHE H H 7.977 0.004 . 245 64 64 PHE C C 174.678 0.000 . 246 64 64 PHE CA C 58.708 0.000 . 247 64 64 PHE CB C 39.338 0.104 . 248 64 64 PHE N N 118.038 0.025 . 249 65 65 LYS H H 9.833 0.007 . 250 65 65 LYS CB C 31.786 0.004 . 251 65 65 LYS N N 130.264 0.034 . 252 66 66 LEU H H 9.169 0.014 . 253 66 66 LEU C C 169.205 0.000 . 254 66 66 LEU CA C 53.211 0.004 . 255 66 66 LEU N N 123.133 0.075 . 256 67 67 GLY H H 9.289 0.004 . 257 67 67 GLY C C 175.531 0.000 . 258 67 67 GLY CA C 43.606 0.015 . 259 67 67 GLY N N 108.502 0.028 . 260 68 68 VAL H H 7.562 0.005 . 261 68 68 VAL C C 172.180 0.000 . 262 68 68 VAL CA C 59.121 0.020 . 263 68 68 VAL N N 120.737 0.009 . 264 69 69 GLU H H 9.102 0.007 . 265 69 69 GLU C C 174.037 0.000 . 266 69 69 GLU N N 132.578 0.075 . 267 70 70 PHE H H 8.974 0.005 . 268 70 70 PHE C C 172.003 0.000 . 269 70 70 PHE CA C 60.174 0.006 . 270 70 70 PHE CB C 39.255 0.059 . 271 70 70 PHE N N 126.714 0.050 . 272 71 71 ASP H H 8.728 0.004 . 273 71 71 ASP C C 174.543 0.000 . 274 71 71 ASP N N 114.744 0.037 . 275 72 72 GLU H H 8.246 0.005 . 276 72 72 GLU C C 174.048 0.000 . 277 72 72 GLU CA C 56.720 0.000 . 278 72 72 GLU N N 120.761 0.008 . 279 73 73 GLU H H 7.386 0.004 . 280 73 73 GLU CA C 60.204 0.000 . 281 73 73 GLU CB C 29.430 0.128 . 282 73 73 GLU N N 120.778 0.021 . 283 74 74 THR H H 8.119 0.005 . 284 74 74 THR N N 115.278 0.027 . 285 75 75 LEU H H 9.000 0.000 . 286 75 75 LEU C C 171.584 0.000 . 287 75 75 LEU CA C 55.738 0.075 . 288 75 75 LEU N N 118.748 0.000 . 289 76 76 ASP H H 9.333 0.010 . 290 76 76 ASP C C 173.619 0.000 . 291 76 76 ASP CA C 50.464 0.081 . 292 76 76 ASP N N 109.246 0.155 . 293 77 77 GLY H H 7.812 0.003 . 294 77 77 GLY C C 173.409 0.000 . 295 77 77 GLY CA C 43.252 0.103 . 296 77 77 GLY N N 108.343 0.017 . 297 78 78 ARG H H 7.537 0.006 . 298 78 78 ARG C C 173.393 0.000 . 299 78 78 ARG CA C 53.161 0.031 . 300 78 78 ARG CB C 28.971 0.009 . 301 78 78 ARG N N 119.077 0.020 . 302 79 79 ASN H H 8.398 0.004 . 303 79 79 ASN C C 173.815 0.000 . 304 79 79 ASN CA C 50.749 0.012 . 305 79 79 ASN CB C 37.187 0.006 . 306 79 79 ASN N N 120.372 0.027 . 307 80 80 VAL H H 8.885 0.005 . 308 80 80 VAL N N 117.009 0.046 . 309 81 81 LYS H H 8.264 0.000 . 310 81 81 LYS C C 173.674 0.000 . 311 81 81 LYS CA C 59.550 0.003 . 312 81 81 LYS CB C 31.549 0.000 . 313 81 81 LYS N N 115.874 0.000 . 314 82 82 SER H H 8.560 0.002 . 315 82 82 SER C C 172.022 0.000 . 316 82 82 SER CA C 57.790 0.017 . 317 82 82 SER N N 111.312 0.071 . 318 83 83 ILE H H 9.766 0.002 . 319 83 83 ILE C C 174.981 0.000 . 320 83 83 ILE CA C 58.473 0.038 . 321 83 83 ILE N N 127.079 0.033 . 322 84 84 ILE H H 9.928 0.003 . 323 84 84 ILE C C 173.813 0.000 . 324 84 84 ILE CA C 57.255 0.071 . 325 84 84 ILE CB C 35.974 0.019 . 326 84 84 ILE N N 129.726 0.061 . 327 85 85 THR H H 8.729 0.005 . 328 85 85 THR C C 176.567 0.000 . 329 85 85 THR CA C 56.973 0.008 . 330 85 85 THR CB C 69.495 0.007 . 331 85 85 THR N N 116.998 0.041 . 332 86 86 LEU H H 8.697 0.003 . 333 86 86 LEU C C 173.876 0.000 . 334 86 86 LEU CA C 51.276 0.003 . 335 86 86 LEU CB C 44.943 0.020 . 336 86 86 LEU N N 123.470 0.018 . 337 87 87 ASP H H 8.523 0.004 . 338 87 87 ASP C C 172.160 0.000 . 339 87 87 ASP CA C 50.516 0.012 . 340 87 87 ASP CB C 40.030 0.011 . 341 87 87 ASP N N 126.748 0.039 . 342 88 88 GLY H H 9.037 0.004 . 343 88 88 GLY C C 175.302 0.000 . 344 88 88 GLY CA C 45.265 0.001 . 345 88 88 GLY N N 116.642 0.012 . 346 89 89 ASN H H 8.637 0.002 . 347 89 89 ASN C C 175.536 0.000 . 348 89 89 ASN CA C 49.813 0.016 . 349 89 89 ASN CB C 35.848 0.008 . 350 89 89 ASN N N 126.621 0.026 . 351 90 90 LYS H H 7.922 0.003 . 352 90 90 LYS C C 173.323 0.000 . 353 90 90 LYS CA C 52.539 0.014 . 354 90 90 LYS CB C 31.532 0.024 . 355 90 90 LYS N N 118.987 0.060 . 356 91 91 LEU H H 9.438 0.007 . 357 91 91 LEU C C 172.505 0.000 . 358 91 91 LEU CA C 51.898 0.045 . 359 91 91 LEU CB C 42.777 0.000 . 360 91 91 LEU N N 131.359 0.105 . 361 92 92 THR H H 9.252 0.020 . 362 92 92 THR C C 174.648 0.000 . 363 92 92 THR CA C 59.934 0.032 . 364 92 92 THR CB C 67.023 0.134 . 365 92 92 THR N N 127.425 0.028 . 366 93 93 GLN H H 9.387 0.005 . 367 93 93 GLN CA C 57.031 0.004 . 368 93 93 GLN CB C 27.504 0.032 . 369 93 93 GLN N N 127.886 0.026 . 370 94 94 GLU H H 7.959 0.018 . 371 94 94 GLU CA C 57.969 0.036 . 372 94 94 GLU N N 118.668 0.079 . 373 95 95 GLN H H 9.365 0.008 . 374 95 95 GLN C C 172.581 0.000 . 375 95 95 GLN CA C 52.063 0.086 . 376 95 95 GLN CB C 27.783 0.023 . 377 95 95 GLN N N 124.193 0.091 . 378 96 96 LYS H H 8.832 0.006 . 379 96 96 LYS C C 173.099 0.000 . 380 96 96 LYS CA C 52.826 0.043 . 381 96 96 LYS CB C 30.310 0.007 . 382 96 96 LYS N N 124.039 0.024 . 383 97 97 GLY H H 7.569 0.004 . 384 97 97 GLY C C 175.598 0.000 . 385 97 97 GLY CA C 42.028 0.007 . 386 97 97 GLY N N 108.979 0.025 . 387 98 98 ASP H H 8.339 0.003 . 388 98 98 ASP C C 171.928 0.000 . 389 98 98 ASP CA C 54.260 0.007 . 390 98 98 ASP CB C 38.017 0.023 . 391 98 98 ASP N N 121.929 0.009 . 392 99 99 LYS H H 7.786 0.008 . 393 99 99 LYS CA C 50.029 0.000 . 394 99 99 LYS CB C 30.569 0.000 . 395 99 99 LYS N N 117.760 0.048 . 396 100 100 PRO C C 172.588 0.000 . 397 100 100 PRO CA C 60.468 0.005 . 398 101 101 THR H H 8.111 0.003 . 399 101 101 THR C C 177.923 0.000 . 400 101 101 THR N N 115.251 0.015 . 401 102 102 THR H H 7.753 0.004 . 402 102 102 THR C C 175.594 0.000 . 403 102 102 THR CA C 58.880 0.005 . 404 102 102 THR CB C 68.417 0.020 . 405 102 102 THR N N 122.673 0.015 . 406 103 103 ILE H H 9.338 0.007 . 407 103 103 ILE C C 172.768 0.000 . 408 103 103 ILE CA C 58.325 0.024 . 409 103 103 ILE CB C 38.457 0.030 . 410 103 103 ILE N N 126.080 0.117 . 411 104 104 VAL H H 9.537 0.005 . 412 104 104 VAL C C 173.126 0.000 . 413 104 104 VAL CA C 59.623 0.148 . 414 104 104 VAL CB C 30.991 0.000 . 415 104 104 VAL N N 132.463 0.035 . 416 105 105 ARG H H 8.124 0.004 . 417 105 105 ARG C C 175.981 0.000 . 418 105 105 ARG CA C 52.029 0.000 . 419 105 105 ARG CB C 29.819 0.000 . 420 105 105 ARG N N 116.126 0.077 . 421 106 106 GLU H H 8.540 0.006 . 422 106 106 GLU C C 174.003 0.000 . 423 106 106 GLU CA C 52.030 0.014 . 424 106 106 GLU CB C 29.077 0.041 . 425 106 106 GLU N N 124.292 0.021 . 426 107 107 PHE H H 8.409 0.005 . 427 107 107 PHE C C 172.077 0.000 . 428 107 107 PHE CA C 55.692 0.014 . 429 107 107 PHE CB C 39.152 0.011 . 430 107 107 PHE N N 124.774 0.029 . 431 108 108 THR H H 9.059 0.004 . 432 108 108 THR C C 174.026 0.000 . 433 108 108 THR CA C 57.450 0.012 . 434 108 108 THR CB C 69.126 0.019 . 435 108 108 THR N N 115.376 0.050 . 436 109 109 ASP H H 8.805 0.002 . 437 109 109 ASP C C 172.335 0.000 . 438 109 109 ASP CA C 54.996 0.002 . 439 109 109 ASP CB C 37.618 0.005 . 440 109 109 ASP N N 119.392 0.032 . 441 110 110 ASN H H 8.206 0.004 . 442 110 110 ASN C C 173.720 0.000 . 443 110 110 ASN CA C 50.823 0.137 . 444 110 110 ASN CB C 38.188 0.000 . 445 110 110 ASN N N 111.669 0.015 . 446 111 111 GLU H H 9.003 0.001 . 447 111 111 GLU C C 173.683 0.000 . 448 111 111 GLU CA C 54.534 0.003 . 449 111 111 GLU CB C 28.369 0.000 . 450 111 111 GLU N N 118.747 0.075 . 451 112 112 LEU H H 9.225 0.004 . 452 112 112 LEU C C 176.197 0.000 . 453 112 112 LEU N N 123.216 0.031 . 454 113 113 ILE H H 8.338 0.006 . 455 113 113 ILE C C 177.280 0.000 . 456 113 113 ILE CA C 56.798 0.089 . 457 113 113 ILE N N 119.227 0.120 . 458 114 114 THR H H 7.874 0.003 . 459 114 114 THR C C 176.089 0.000 . 460 114 114 THR CA C 58.632 0.131 . 461 114 114 THR CB C 67.846 0.060 . 462 114 114 THR N N 122.380 0.062 . 463 115 115 THR H H 9.525 0.006 . 464 115 115 THR C C 174.422 0.000 . 465 115 115 THR CA C 59.010 0.000 . 466 115 115 THR CB C 66.797 0.007 . 467 115 115 THR N N 124.399 0.038 . 468 116 116 LEU H H 9.595 0.002 . 469 116 116 LEU C C 173.391 0.000 . 470 116 116 LEU CA C 52.026 0.012 . 471 116 116 LEU CB C 40.091 0.020 . 472 116 116 LEU N N 130.191 0.047 . 473 117 117 THR H H 8.778 0.008 . 474 117 117 THR C C 173.482 0.000 . 475 117 117 THR CA C 57.353 0.028 . 476 117 117 THR CB C 68.828 0.030 . 477 117 117 THR N N 113.828 0.070 . 478 118 118 ILE H H 8.797 0.016 . 479 118 118 ILE C C 174.802 0.000 . 480 118 118 ILE CA C 57.576 0.046 . 481 118 118 ILE N N 127.068 0.017 . 482 119 119 GLY H H 9.060 0.004 . 483 119 119 GLY C C 173.932 0.000 . 484 119 119 GLY CA C 43.361 0.067 . 485 119 119 GLY N N 117.794 0.082 . 486 120 120 ASN H H 7.615 0.006 . 487 120 120 ASN C C 173.815 0.000 . 488 120 120 ASN CA C 50.198 0.002 . 489 120 120 ASN CB C 35.953 0.009 . 490 120 120 ASN N N 119.630 0.039 . 491 121 121 VAL H H 8.748 0.003 . 492 121 121 VAL C C 174.582 0.000 . 493 121 121 VAL CA C 60.661 0.009 . 494 121 121 VAL CB C 29.870 0.014 . 495 121 121 VAL N N 123.235 0.020 . 496 122 122 LYS H H 8.570 0.005 . 497 122 122 LYS CA C 52.207 0.004 . 498 122 122 LYS CB C 32.369 0.024 . 499 122 122 LYS N N 128.448 0.019 . 500 123 123 CYS H H 9.367 0.012 . 501 123 123 CYS C C 175.991 0.000 . 502 123 123 CYS CA C 53.005 0.013 . 503 123 123 CYS CB C 26.134 0.050 . 504 123 123 CYS N N 128.628 0.060 . 505 124 124 VAL H H 7.816 0.004 . 506 124 124 VAL C C 173.404 0.000 . 507 124 124 VAL CA C 58.733 0.005 . 508 124 124 VAL N N 128.109 0.017 . 509 125 125 ARG H H 9.531 0.005 . 510 125 125 ARG N N 130.473 0.050 . 511 126 126 VAL H H 8.908 0.004 . 512 126 126 VAL C C 174.168 0.000 . 513 126 126 VAL CA C 59.008 0.011 . 514 126 126 VAL N N 124.260 0.063 . 515 127 127 TYR H H 9.890 0.003 . 516 127 127 TYR C C 173.600 0.000 . 517 127 127 TYR N N 128.012 0.009 . 518 128 128 LYS H H 8.857 0.005 . 519 128 128 LYS C C 172.459 0.000 . 520 128 128 LYS CA C 52.075 0.042 . 521 128 128 LYS N N 120.655 0.016 . 522 129 129 ALA H H 8.126 0.006 . 523 129 129 ALA C C 171.515 0.000 . 524 129 129 ALA CA C 50.397 0.013 . 525 129 129 ALA CB C 16.075 0.018 . 526 129 129 ALA N N 126.970 0.028 . 527 130 130 VAL H H 8.038 0.009 . 528 130 130 VAL N N 125.165 0.047 . stop_ save_