data_27112 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C assignments of Drosophila brain-type fatty acid-binding protein ligated with oleic acid ; _BMRB_accession_number 27112 _BMRB_flat_file_name bmr27112.str _Entry_type original _Submission_date 2017-05-25 _Accession_date 2017-05-25 _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" 365 "13C chemical shifts" 327 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-28 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27113 'apo-form dFABP' stop_ _Original_release_date 2017-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 OA-dFABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dFABP $dFABP 'OLEIC ACID' $entity_OLA 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_dFABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dFABP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _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_ ############# # Ligands # ############# save_OLA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_OLA (OLEIC ACID)" _BMRB_code OLA _PDB_code OLA _Molecular_mass 282.461 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? DOUB C9 C10 ? ? SING C9 H9 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $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 $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 $dFABP 0.75 mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'potassium 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_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_chem_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 HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '3D CB(CA)(CO)NH' '3D HNCO' '3D HCACO' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 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 HA H 5.041 0.000 . 2 3 3 PHE H H 7.898 0.004 . 3 3 3 PHE HA H 4.723 0.000 . 4 3 3 PHE HB2 H 3.119 0.000 . 5 3 3 PHE HB3 H 2.559 0.000 . 6 3 3 PHE C C 175.561 0.036 . 7 3 3 PHE CA C 57.127 0.005 . 8 3 3 PHE CB C 39.898 0.037 . 9 3 3 PHE N N 128.269 0.041 . 10 4 4 VAL H H 7.202 0.012 . 11 4 4 VAL HA H 3.533 0.000 . 12 4 4 VAL HB H 1.652 0.000 . 13 4 4 VAL C C 177.787 0.012 . 14 4 4 VAL CA C 64.252 0.080 . 15 4 4 VAL CB C 31.223 0.043 . 16 4 4 VAL N N 123.971 0.088 . 17 5 5 GLY H H 9.496 0.005 . 18 5 5 GLY HA2 H 4.098 0.000 . 19 5 5 GLY HA3 H 3.692 0.000 . 20 5 5 GLY C C 174.257 0.001 . 21 5 5 GLY CA C 45.556 0.034 . 22 5 5 GLY N N 115.557 0.045 . 23 6 6 LYS H H 7.533 0.003 . 24 6 6 LYS HA H 4.313 0.000 . 25 6 6 LYS HB2 H 1.817 0.000 . 26 6 6 LYS HB3 H 1.305 0.000 . 27 6 6 LYS C C 174.832 0.045 . 28 6 6 LYS N N 119.942 0.039 . 29 7 7 LYS H H 8.411 0.005 . 30 7 7 LYS HA H 4.937 0.000 . 31 7 7 LYS HB2 H 1.499 0.000 . 32 7 7 LYS HB3 H 2.531 0.000 . 33 7 7 LYS C C 175.498 0.048 . 34 7 7 LYS CA C 55.729 0.066 . 35 7 7 LYS CB C 34.761 0.080 . 36 7 7 LYS N N 123.179 0.060 . 37 8 8 TYR H H 8.946 0.008 . 38 8 8 TYR HA H 5.047 0.000 . 39 8 8 TYR HB2 H 2.568 0.000 . 40 8 8 TYR C C 174.687 0.000 . 41 8 8 TYR CA C 56.648 0.028 . 42 8 8 TYR CB C 42.083 0.029 . 43 8 8 TYR N N 121.121 0.109 . 44 9 9 LYS H H 9.472 0.005 . 45 9 9 LYS HA H 4.059 0.000 . 46 9 9 LYS C C 176.859 0.018 . 47 9 9 LYS CA C 54.967 0.028 . 48 9 9 LYS CB C 36.775 0.072 . 49 9 9 LYS N N 124.159 0.040 . 50 10 10 LEU H H 8.093 0.016 . 51 10 10 LEU HB2 H 3.056 0.000 . 52 10 10 LEU C C 174.284 0.041 . 53 10 10 LEU CA C 57.895 0.029 . 54 10 10 LEU CB C 42.096 0.055 . 55 10 10 LEU N N 130.295 0.109 . 56 11 11 ASP H H 9.689 0.003 . 57 11 11 ASP HA H 4.829 0.000 . 58 11 11 ASP HB2 H 2.407 0.000 . 59 11 11 ASP C C 175.011 0.023 . 60 11 11 ASP CA C 55.180 0.040 . 61 11 11 ASP CB C 46.193 0.033 . 62 11 11 ASP N N 127.880 0.045 . 63 12 12 LYS H H 7.853 0.003 . 64 12 12 LYS HA H 4.504 0.000 . 65 12 12 LYS HB2 H 1.608 0.000 . 66 12 12 LYS C C 174.263 0.010 . 67 12 12 LYS CA C 55.373 0.007 . 68 12 12 LYS CB C 36.345 0.046 . 69 12 12 LYS N N 115.571 0.041 . 70 13 13 SER H H 8.593 0.004 . 71 13 13 SER HA H 4.852 0.000 . 72 13 13 SER HB2 H 3.596 0.000 . 73 13 13 SER C C 173.413 0.007 . 74 13 13 SER CA C 57.120 0.045 . 75 13 13 SER CB C 64.552 0.043 . 76 13 13 SER N N 116.444 0.060 . 77 14 14 GLU H H 8.833 0.005 . 78 14 14 GLU HA H 4.734 0.000 . 79 14 14 GLU HB2 H 1.980 0.000 . 80 14 14 GLU C C 176.072 0.022 . 81 14 14 GLU CA C 55.391 0.022 . 82 14 14 GLU CB C 32.822 0.040 . 83 14 14 GLU N N 128.520 0.105 . 84 15 15 ASN H H 9.436 0.004 . 85 15 15 ASN HB2 H 3.453 0.000 . 86 15 15 ASN HB3 H 2.967 0.000 . 87 15 15 ASN N N 121.481 0.043 . 88 16 16 PHE H H 8.803 0.002 . 89 16 16 PHE HA H 4.987 0.000 . 90 16 16 PHE C C 177.871 0.012 . 91 16 16 PHE CA C 59.137 0.000 . 92 16 16 PHE CB C 39.126 0.036 . 93 16 16 PHE N N 120.254 0.067 . 94 17 17 ASP H H 8.815 0.004 . 95 17 17 ASP HA H 4.197 0.000 . 96 17 17 ASP HB2 H 2.733 0.000 . 97 17 17 ASP HB3 H 2.416 0.000 . 98 17 17 ASP C C 178.285 0.028 . 99 17 17 ASP CA C 58.973 0.031 . 100 17 17 ASP CB C 42.022 0.057 . 101 17 17 ASP N N 119.937 0.105 . 102 18 18 GLU H H 8.420 0.004 . 103 18 18 GLU HA H 3.678 0.000 . 104 18 18 GLU HB2 H 1.892 0.000 . 105 18 18 GLU C C 179.043 0.009 . 106 18 18 GLU CA C 60.167 0.024 . 107 18 18 GLU CB C 28.676 0.030 . 108 18 18 GLU N N 117.868 0.059 . 109 19 19 TYR H H 7.626 0.004 . 110 19 19 TYR HA H 3.628 0.000 . 111 19 19 TYR HB2 H 2.758 0.000 . 112 19 19 TYR HB3 H 3.277 0.000 . 113 19 19 TYR C C 175.759 0.037 . 114 19 19 TYR CA C 62.721 0.013 . 115 19 19 TYR CB C 38.968 0.046 . 116 19 19 TYR N N 120.253 0.058 . 117 20 20 MET H H 8.261 0.005 . 118 20 20 MET HA H 3.342 0.000 . 119 20 20 MET HB2 H 2.071 0.000 . 120 20 20 MET HB3 H 1.264 0.000 . 121 20 20 MET C C 178.702 0.014 . 122 20 20 MET N N 115.955 0.079 . 123 21 21 LYS H H 8.651 0.004 . 124 21 21 LYS HA H 3.691 0.000 . 125 21 21 LYS HB2 H 1.674 0.000 . 126 21 21 LYS C C 180.808 0.011 . 127 21 21 LYS CA C 60.377 0.012 . 128 21 21 LYS CB C 32.288 0.036 . 129 21 21 LYS N N 120.113 0.052 . 130 22 22 GLU H H 7.834 0.004 . 131 22 22 GLU HA H 3.826 0.000 . 132 22 22 GLU HB2 H 1.803 0.000 . 133 22 22 GLU C C 178.103 0.022 . 134 22 22 GLU CA C 58.406 0.031 . 135 22 22 GLU CB C 29.099 0.028 . 136 22 22 GLU N N 121.782 0.065 . 137 23 23 LEU H H 7.295 0.003 . 138 23 23 LEU HA H 3.752 0.000 . 139 23 23 LEU HB2 H 1.320 0.000 . 140 23 23 LEU C C 177.245 0.039 . 141 23 23 LEU CA C 55.415 0.013 . 142 23 23 LEU CB C 43.802 0.110 . 143 23 23 LEU N N 117.395 0.050 . 144 24 24 GLY H H 7.673 0.004 . 145 24 24 GLY CA C 45.112 0.000 . 146 24 24 GLY N N 106.546 0.055 . 147 26 26 GLY HA2 H 3.930 0.000 . 148 26 26 GLY C C 174.453 0.007 . 149 26 26 GLY CA C 45.314 0.000 . 150 27 27 LEU H H 8.336 0.005 . 151 27 27 LEU HA H 3.699 0.000 . 152 27 27 LEU HB2 H 1.575 0.000 . 153 27 27 LEU C C 178.876 0.011 . 154 27 27 LEU CA C 59.496 0.009 . 155 27 27 LEU CB C 42.508 0.070 . 156 27 27 LEU N N 120.980 0.097 . 157 28 28 VAL H H 8.395 0.004 . 158 28 28 VAL HA H 3.477 0.000 . 159 28 28 VAL HB H 1.939 0.000 . 160 28 28 VAL C C 178.688 0.067 . 161 28 28 VAL CA C 66.759 0.129 . 162 28 28 VAL CB C 31.393 0.026 . 163 28 28 VAL N N 118.078 0.041 . 164 29 29 THR H H 7.509 0.004 . 165 29 29 THR HA H 3.868 0.000 . 166 29 29 THR HB H 3.638 0.000 . 167 29 29 THR C C 176.471 0.000 . 168 29 29 THR N N 117.927 0.078 . 169 30 30 ARG H H 8.673 0.004 . 170 30 30 ARG HA H 3.925 0.000 . 171 30 30 ARG HB2 H 1.718 0.000 . 172 30 30 ARG C C 178.378 0.013 . 173 30 30 ARG CA C 59.845 0.015 . 174 30 30 ARG CB C 30.186 0.063 . 175 30 30 ARG N N 123.076 0.044 . 176 31 31 LYS H H 8.068 0.004 . 177 31 31 LYS HA H 3.901 0.000 . 178 31 31 LYS HB2 H 1.794 0.000 . 179 31 31 LYS C C 180.594 0.016 . 180 31 31 LYS CA C 59.869 0.022 . 181 31 31 LYS CB C 31.759 0.184 . 182 31 31 LYS N N 118.681 0.056 . 183 32 32 MET H H 7.329 0.003 . 184 32 32 MET HA H 4.082 0.000 . 185 32 32 MET C C 179.224 0.024 . 186 32 32 MET CA C 57.718 0.009 . 187 32 32 MET N N 117.871 0.036 . 188 33 33 GLY H H 8.923 0.006 . 189 33 33 GLY HA2 H 3.700 0.000 . 190 33 33 GLY C C 175.509 0.014 . 191 33 33 GLY CA C 47.994 0.011 . 192 33 33 GLY N N 107.748 0.052 . 193 34 34 ASN H H 8.460 0.003 . 194 34 34 ASN HA H 4.804 0.000 . 195 34 34 ASN HB2 H 2.806 0.000 . 196 34 34 ASN HB3 H 2.572 0.000 . 197 34 34 ASN C C 175.888 0.025 . 198 34 34 ASN CA C 55.238 0.027 . 199 34 34 ASN CB C 39.570 0.035 . 200 34 34 ASN N N 116.877 0.054 . 201 35 35 SER H H 7.687 0.003 . 202 35 35 SER HA H 4.585 0.000 . 203 35 35 SER HB2 H 3.881 0.000 . 204 35 35 SER C C 174.558 0.014 . 205 35 35 SER CA C 59.308 0.025 . 206 35 35 SER CB C 65.099 0.053 . 207 35 35 SER N N 112.987 0.043 . 208 36 36 LEU H H 7.231 0.003 . 209 36 36 LEU CA C 54.923 0.000 . 210 36 36 LEU CB C 44.329 0.000 . 211 36 36 LEU N N 120.833 0.072 . 212 37 37 SER H H 7.567 0.000 . 213 37 37 SER N N 111.520 0.000 . 214 38 38 PRO HA H 4.925 0.000 . 215 38 38 PRO HB2 H 2.014 0.000 . 216 38 38 PRO C C 175.230 0.015 . 217 38 38 PRO CA C 62.328 0.027 . 218 38 38 PRO CB C 34.321 0.046 . 219 39 39 THR H H 8.655 0.005 . 220 39 39 THR HA H 5.737 0.000 . 221 39 39 THR HB H 3.992 0.000 . 222 39 39 THR C C 174.119 0.016 . 223 39 39 THR CA C 60.439 0.017 . 224 39 39 THR CB C 71.700 0.040 . 225 39 39 THR N N 110.960 0.076 . 226 40 40 VAL H H 9.389 0.004 . 227 40 40 VAL HA H 5.078 0.000 . 228 40 40 VAL HB H 1.319 0.000 . 229 40 40 VAL CA C 61.268 0.013 . 230 40 40 VAL CB C 36.101 0.052 . 231 40 40 VAL N N 124.232 0.052 . 232 41 41 GLU H H 8.436 0.003 . 233 41 41 GLU HA H 4.986 0.000 . 234 41 41 GLU HB2 H 1.871 0.000 . 235 41 41 GLU C C 175.071 0.000 . 236 41 41 GLU CA C 55.478 0.033 . 237 41 41 GLU CB C 35.407 0.056 . 238 41 41 GLU N N 123.834 0.026 . 239 42 42 VAL H H 10.268 0.013 . 240 42 42 VAL HA H 5.401 0.000 . 241 42 42 VAL HB H 2.038 0.000 . 242 42 42 VAL C C 175.430 0.016 . 243 42 42 VAL CA C 60.770 0.028 . 244 42 42 VAL CB C 33.408 0.029 . 245 42 42 VAL N N 129.701 0.044 . 246 43 43 THR H H 9.434 0.003 . 247 43 43 THR HA H 4.526 0.000 . 248 43 43 THR HB H 4.104 0.000 . 249 43 43 THR C C 172.319 0.006 . 250 43 43 THR CA C 60.117 0.024 . 251 43 43 THR CB C 71.687 0.046 . 252 43 43 THR N N 118.674 0.044 . 253 44 44 LEU H H 8.156 0.003 . 254 44 44 LEU HA H 4.356 0.000 . 255 44 44 LEU HB2 H 1.201 0.000 . 256 44 44 LEU HB3 H 0.624 0.000 . 257 44 44 LEU C C 174.737 0.023 . 258 44 44 LEU CA C 54.548 0.049 . 259 44 44 LEU CB C 46.284 0.039 . 260 44 44 LEU N N 121.408 0.043 . 261 45 45 GLU H H 8.083 0.004 . 262 45 45 GLU HA H 4.278 0.000 . 263 45 45 GLU HB2 H 1.685 0.000 . 264 45 45 GLU C C 176.250 0.005 . 265 45 45 GLU CA C 55.106 0.046 . 266 45 45 GLU CB C 31.284 0.016 . 267 45 45 GLU N N 127.675 0.071 . 268 46 46 GLY H H 8.967 0.004 . 269 46 46 GLY HA2 H 4.130 0.000 . 270 46 46 GLY HA3 H 3.379 0.000 . 271 46 46 GLY C C 173.389 0.007 . 272 46 46 GLY CA C 47.675 0.021 . 273 46 46 GLY N N 117.913 0.045 . 274 47 47 ASP H H 8.377 0.005 . 275 47 47 ASP HA H 4.438 0.000 . 276 47 47 ASP HB2 H 2.789 0.000 . 277 47 47 ASP HB3 H 2.546 0.000 . 278 47 47 ASP C C 175.152 0.019 . 279 47 47 ASP CA C 52.992 0.026 . 280 47 47 ASP CB C 41.213 0.043 . 281 47 47 ASP N N 126.650 0.074 . 282 48 48 THR H H 8.091 0.004 . 283 48 48 THR HA H 4.287 0.000 . 284 48 48 THR HB H 3.940 0.000 . 285 48 48 THR C C 174.571 0.032 . 286 48 48 THR CA C 62.559 0.018 . 287 48 48 THR CB C 69.992 0.037 . 288 48 48 THR N N 116.404 0.075 . 289 49 49 TYR H H 9.036 0.004 . 290 49 49 TYR HA H 4.582 0.000 . 291 49 49 TYR HB2 H 3.678 0.000 . 292 49 49 TYR HB3 H 1.840 0.000 . 293 49 49 TYR C C 176.971 0.015 . 294 49 49 TYR CA C 57.641 0.007 . 295 49 49 TYR CB C 42.122 0.037 . 296 49 49 TYR N N 133.273 0.070 . 297 50 50 THR H H 8.815 0.005 . 298 50 50 THR HA H 5.221 0.000 . 299 50 50 THR HB H 3.653 0.000 . 300 50 50 THR C C 173.048 0.019 . 301 50 50 THR CA C 61.790 0.016 . 302 50 50 THR CB C 71.691 0.045 . 303 50 50 THR N N 114.930 0.066 . 304 51 51 LEU H H 9.350 0.004 . 305 51 51 LEU HA H 5.242 0.000 . 306 51 51 LEU HB2 H 1.967 0.000 . 307 51 51 LEU HB3 H 1.409 0.000 . 308 51 51 LEU C C 176.516 0.004 . 309 51 51 LEU CA C 54.560 0.021 . 310 51 51 LEU CB C 45.463 0.089 . 311 51 51 LEU N N 130.007 0.056 . 312 52 52 THR H H 9.391 0.006 . 313 52 52 THR HA H 5.087 0.000 . 314 52 52 THR HB H 3.951 0.000 . 315 52 52 THR C C 174.179 0.187 . 316 52 52 THR CA C 62.703 0.024 . 317 52 52 THR CB C 69.746 0.071 . 318 52 52 THR N N 127.738 0.059 . 319 53 53 THR H H 9.475 0.004 . 320 53 53 THR HB H 2.519 0.000 . 321 53 53 THR C C 179.392 0.128 . 322 53 53 THR CA C 62.007 0.000 . 323 53 53 THR N N 128.190 0.074 . 324 54 54 THR H H 8.232 0.024 . 325 54 54 THR N N 122.026 0.199 . 326 56 56 THR HA H 3.957 0.000 . 327 56 56 THR HB H 4.135 0.000 . 328 56 56 THR C C 175.023 0.000 . 329 56 56 THR CA C 64.361 0.039 . 330 56 56 THR CB C 68.601 0.070 . 331 57 57 PHE H H 7.309 0.002 . 332 57 57 PHE HA H 4.596 0.000 . 333 57 57 PHE HB2 H 3.209 0.000 . 334 57 57 PHE HB3 H 2.655 0.000 . 335 57 57 PHE C C 174.634 0.007 . 336 57 57 PHE CA C 58.296 0.017 . 337 57 57 PHE CB C 41.885 0.053 . 338 57 57 PHE N N 119.476 0.069 . 339 58 58 LYS H H 6.970 0.003 . 340 58 58 LYS HA H 4.243 0.000 . 341 58 58 LYS HB2 H 1.345 0.000 . 342 58 58 LYS C C 174.786 0.020 . 343 58 58 LYS CA C 56.333 0.010 . 344 58 58 LYS CB C 36.743 0.051 . 345 58 58 LYS N N 116.425 0.035 . 346 59 59 THR H H 8.602 0.003 . 347 59 59 THR HA H 5.213 0.000 . 348 59 59 THR HB H 3.903 0.000 . 349 59 59 THR C C 173.851 0.013 . 350 59 59 THR CA C 61.779 0.013 . 351 59 59 THR CB C 71.405 0.036 . 352 59 59 THR N N 121.947 0.016 . 353 60 60 SER H H 9.175 0.004 . 354 60 60 SER HA H 4.757 0.000 . 355 60 60 SER HB2 H 3.698 0.000 . 356 60 60 SER C C 172.195 0.013 . 357 60 60 SER CA C 56.499 0.032 . 358 60 60 SER CB C 65.872 0.037 . 359 60 60 SER N N 121.163 0.061 . 360 61 61 ALA H H 8.657 0.003 . 361 61 61 ALA HA H 5.338 0.000 . 362 61 61 ALA HB H 1.136 0.000 . 363 61 61 ALA C C 176.970 0.019 . 364 61 61 ALA CA C 51.324 0.028 . 365 61 61 ALA CB C 21.958 0.027 . 366 61 61 ALA N N 127.500 0.026 . 367 62 62 ILE H H 8.335 0.004 . 368 62 62 ILE HA H 4.749 0.000 . 369 62 62 ILE HB H 1.846 0.000 . 370 62 62 ILE C C 174.683 0.016 . 371 62 62 ILE CA C 59.464 0.021 . 372 62 62 ILE CB C 41.627 0.027 . 373 62 62 ILE N N 117.029 0.033 . 374 63 63 SER H H 8.464 0.005 . 375 63 63 SER HA H 5.789 0.000 . 376 63 63 SER HB2 H 3.409 0.000 . 377 63 63 SER C C 173.212 0.010 . 378 63 63 SER CA C 57.219 0.027 . 379 63 63 SER CB C 65.353 0.033 . 380 63 63 SER N N 119.238 0.049 . 381 64 64 PHE H H 8.686 0.004 . 382 64 64 PHE HA H 4.556 0.000 . 383 64 64 PHE HB2 H 2.564 0.000 . 384 64 64 PHE C C 172.636 0.016 . 385 64 64 PHE CA C 55.786 0.012 . 386 64 64 PHE CB C 40.570 0.000 . 387 64 64 PHE N N 119.353 0.030 . 388 65 65 LYS H H 9.192 0.003 . 389 65 65 LYS HA H 4.884 0.000 . 390 65 65 LYS HB2 H 1.867 0.000 . 391 65 65 LYS HB3 H 1.468 0.000 . 392 65 65 LYS C C 178.007 0.017 . 393 65 65 LYS CA C 54.270 0.022 . 394 65 65 LYS CB C 34.515 0.024 . 395 65 65 LYS N N 119.064 0.095 . 396 66 66 LEU H H 9.243 0.003 . 397 66 66 LEU HA H 4.468 0.000 . 398 66 66 LEU HB2 H 1.509 0.000 . 399 66 66 LEU HB3 H 1.848 0.000 . 400 66 66 LEU C C 179.811 0.010 . 401 66 66 LEU CA C 55.840 0.001 . 402 66 66 LEU CB C 40.548 0.036 . 403 66 66 LEU N N 123.255 0.053 . 404 67 67 GLY H H 9.431 0.004 . 405 67 67 GLY CA C 46.317 0.000 . 406 67 67 GLY N N 108.584 0.063 . 407 68 68 VAL HA H 4.294 0.000 . 408 68 68 VAL HB H 2.128 0.000 . 409 68 68 VAL C C 176.556 0.003 . 410 68 68 VAL CA C 61.972 0.004 . 411 68 68 VAL CB C 33.058 0.020 . 412 69 69 GLU H H 9.153 0.004 . 413 69 69 GLU HA H 4.847 0.000 . 414 69 69 GLU HB2 H 1.898 0.000 . 415 69 69 GLU C C 175.282 0.009 . 416 69 69 GLU CA C 57.313 0.011 . 417 69 69 GLU CB C 31.162 0.024 . 418 69 69 GLU N N 133.548 0.037 . 419 70 70 PHE H H 9.326 0.004 . 420 70 70 PHE HA H 5.113 0.000 . 421 70 70 PHE HB2 H 3.187 0.000 . 422 70 70 PHE C C 172.786 0.012 . 423 70 70 PHE CA C 55.525 0.016 . 424 70 70 PHE N N 123.276 0.040 . 425 71 71 ASP H H 8.446 0.004 . 426 71 71 ASP HA H 4.900 0.000 . 427 71 71 ASP HB2 H 2.551 0.000 . 428 71 71 ASP C C 174.953 0.018 . 429 71 71 ASP CA C 54.499 0.013 . 430 71 71 ASP CB C 41.976 0.049 . 431 71 71 ASP N N 119.616 0.064 . 432 72 72 GLU H H 9.068 0.003 . 433 72 72 GLU HA H 4.552 0.000 . 434 72 72 GLU HB2 H 1.780 0.000 . 435 72 72 GLU HB3 H 1.529 0.000 . 436 72 72 GLU C C 174.264 0.015 . 437 72 72 GLU CA C 55.063 0.063 . 438 72 72 GLU N N 126.836 0.047 . 439 73 73 GLU H H 8.579 0.004 . 440 73 73 GLU HA H 5.267 0.000 . 441 73 73 GLU HB2 H 1.891 0.000 . 442 73 73 GLU C C 177.809 0.011 . 443 73 73 GLU CA C 54.262 0.019 . 444 73 73 GLU CB C 30.191 0.042 . 445 73 73 GLU N N 128.448 0.067 . 446 74 74 THR H H 9.323 0.004 . 447 74 74 THR HA H 4.464 0.000 . 448 74 74 THR HB H 4.085 0.000 . 449 74 74 THR C C 178.198 0.036 . 450 74 74 THR CA C 62.062 0.022 . 451 74 74 THR CB C 70.768 0.039 . 452 74 74 THR N N 119.405 0.040 . 453 75 75 LEU H H 9.435 0.011 . 454 75 75 LEU HA H 3.988 0.000 . 455 75 75 LEU HB2 H 1.420 0.000 . 456 75 75 LEU HB3 H 1.765 0.000 . 457 75 75 LEU C C 177.406 0.038 . 458 75 75 LEU CA C 58.373 0.027 . 459 75 75 LEU CB C 43.689 0.048 . 460 75 75 LEU N N 122.675 0.059 . 461 76 76 ASP H H 9.381 0.004 . 462 76 76 ASP HA H 4.420 0.000 . 463 76 76 ASP HB2 H 2.726 0.000 . 464 76 76 ASP HB3 H 2.240 0.000 . 465 76 76 ASP C C 175.396 0.016 . 466 76 76 ASP CA C 53.126 0.015 . 467 76 76 ASP CB C 39.802 0.025 . 468 76 76 ASP N N 109.964 0.084 . 469 77 77 GLY H H 7.985 0.004 . 470 77 77 GLY HA2 H 4.125 0.000 . 471 77 77 GLY C C 175.486 0.018 . 472 77 77 GLY CA C 45.868 0.010 . 473 77 77 GLY N N 108.664 0.063 . 474 78 78 ARG H H 7.631 0.003 . 475 78 78 ARG HA H 4.212 0.000 . 476 78 78 ARG HB2 H 1.940 0.000 . 477 78 78 ARG HB3 H 1.393 0.000 . 478 78 78 ARG C C 175.567 0.004 . 479 78 78 ARG CA C 55.874 0.009 . 480 78 78 ARG CB C 31.702 0.028 . 481 78 78 ARG N N 119.215 0.098 . 482 79 79 ASN H H 8.493 0.005 . 483 79 79 ASN HA H 5.484 0.000 . 484 79 79 ASN HB2 H 2.548 0.000 . 485 79 79 ASN C C 175.125 0.002 . 486 79 79 ASN CA C 53.544 0.019 . 487 79 79 ASN CB C 39.920 0.038 . 488 79 79 ASN N N 120.592 0.049 . 489 80 80 VAL H H 8.954 0.003 . 490 80 80 VAL HA H 4.730 0.000 . 491 80 80 VAL HB H 1.937 0.000 . 492 80 80 VAL C C 174.883 0.011 . 493 80 80 VAL CA C 58.507 0.010 . 494 80 80 VAL CB C 35.815 0.043 . 495 80 80 VAL N N 116.991 0.050 . 496 81 81 LYS H H 7.846 0.004 . 497 81 81 LYS HA H 4.863 0.000 . 498 81 81 LYS HB2 H 1.496 0.000 . 499 81 81 LYS CA C 54.287 0.024 . 500 81 81 LYS CB C 33.932 0.040 . 501 81 81 LYS N N 120.509 0.049 . 502 82 82 SER H H 8.795 0.004 . 503 82 82 SER HA H 5.534 0.000 . 504 82 82 SER HB2 H 2.364 0.000 . 505 82 82 SER HB3 H 2.850 0.000 . 506 82 82 SER C C 172.151 0.008 . 507 82 82 SER CA C 56.798 0.017 . 508 82 82 SER CB C 67.904 0.060 . 509 82 82 SER N N 120.899 0.109 . 510 83 83 ILE H H 8.067 0.003 . 511 83 83 ILE HA H 4.199 0.000 . 512 83 83 ILE HB H 1.559 0.000 . 513 83 83 ILE C C 174.199 0.042 . 514 83 83 ILE CA C 61.528 0.027 . 515 83 83 ILE CB C 42.038 0.022 . 516 83 83 ILE N N 118.241 0.066 . 517 84 84 ILE H H 9.906 0.002 . 518 84 84 ILE HA H 5.323 0.000 . 519 84 84 ILE HB H 1.090 0.000 . 520 84 84 ILE C C 175.144 0.011 . 521 84 84 ILE CA C 59.933 0.023 . 522 84 84 ILE CB C 38.748 0.028 . 523 84 84 ILE N N 130.392 0.109 . 524 85 85 THR H H 8.813 0.004 . 525 85 85 THR HA H 4.574 0.000 . 526 85 85 THR HB H 4.178 0.000 . 527 85 85 THR C C 172.391 0.016 . 528 85 85 THR CA C 59.695 0.027 . 529 85 85 THR CB C 72.268 0.039 . 530 85 85 THR N N 117.164 0.040 . 531 86 86 LEU H H 8.785 0.003 . 532 86 86 LEU HA H 5.144 0.000 . 533 86 86 LEU HB2 H 1.799 0.000 . 534 86 86 LEU HB3 H 1.079 0.000 . 535 86 86 LEU C C 175.019 0.017 . 536 86 86 LEU CA C 54.022 0.019 . 537 86 86 LEU CB C 47.748 0.044 . 538 86 86 LEU N N 123.580 0.062 . 539 87 87 ASP H H 8.610 0.003 . 540 87 87 ASP HA H 4.794 0.000 . 541 87 87 ASP HB2 H 2.646 0.000 . 542 87 87 ASP C C 176.838 0.014 . 543 87 87 ASP CA C 53.175 0.020 . 544 87 87 ASP CB C 42.766 0.042 . 545 87 87 ASP N N 126.987 0.057 . 546 88 88 GLY H H 9.130 0.005 . 547 88 88 GLY HA2 H 3.955 0.000 . 548 88 88 GLY HA3 H 3.575 0.000 . 549 88 88 GLY C C 173.590 0.019 . 550 88 88 GLY CA C 47.996 0.021 . 551 88 88 GLY N N 116.764 0.128 . 552 89 89 ASN H H 8.725 0.008 . 553 89 89 ASN HA H 4.875 0.000 . 554 89 89 ASN HB2 H 3.980 0.000 . 555 89 89 ASN HB3 H 3.189 0.000 . 556 89 89 ASN C C 173.432 0.017 . 557 89 89 ASN CA C 52.526 0.039 . 558 89 89 ASN CB C 38.562 0.052 . 559 89 89 ASN N N 126.829 0.039 . 560 90 90 LYS H H 8.007 0.004 . 561 90 90 LYS HA H 5.068 0.000 . 562 90 90 LYS HB2 H 1.737 0.000 . 563 90 90 LYS C C 175.616 0.013 . 564 90 90 LYS CA C 55.357 0.030 . 565 90 90 LYS CB C 34.210 0.022 . 566 90 90 LYS N N 119.193 0.063 . 567 91 91 LEU H H 9.528 0.004 . 568 91 91 LEU HA H 5.195 0.000 . 569 91 91 LEU HB2 H 1.756 0.000 . 570 91 91 LEU HB3 H 1.324 0.000 . 571 91 91 LEU C C 177.433 0.003 . 572 91 91 LEU CA C 53.245 0.036 . 573 91 91 LEU CB C 45.507 0.043 . 574 91 91 LEU N N 131.571 0.051 . 575 92 92 THR H H 9.591 0.005 . 576 92 92 THR HA H 4.442 0.000 . 577 92 92 THR HB H 3.865 0.000 . 578 92 92 THR C C 171.441 0.005 . 579 92 92 THR CA C 64.300 0.025 . 580 92 92 THR CB C 69.504 0.064 . 581 92 92 THR N N 128.425 0.074 . 582 93 93 GLN H H 9.211 0.004 . 583 93 93 GLN HA H 5.012 0.000 . 584 93 93 GLN C C 173.663 0.016 . 585 93 93 GLN CA C 53.464 0.014 . 586 93 93 GLN CB C 30.639 0.143 . 587 93 93 GLN N N 129.100 0.061 . 588 94 94 GLU H H 8.815 0.004 . 589 94 94 GLU HA H 4.928 0.000 . 590 94 94 GLU HB2 H 1.815 0.000 . 591 94 94 GLU C C 176.077 0.015 . 592 94 94 GLU N N 127.391 0.112 . 593 95 95 GLN H H 8.638 0.003 . 594 95 95 GLN HA H 4.887 0.000 . 595 95 95 GLN HB2 H 1.451 0.000 . 596 95 95 GLN HB3 H 2.108 0.000 . 597 95 95 GLN C C 176.348 0.060 . 598 95 95 GLN CA C 54.788 0.025 . 599 95 95 GLN CB C 30.378 0.068 . 600 95 95 GLN N N 122.361 0.041 . 601 96 96 LYS H H 8.909 0.004 . 602 96 96 LYS HA H 4.360 0.000 . 603 96 96 LYS HB2 H 1.792 0.000 . 604 96 96 LYS CA C 55.663 0.020 . 605 96 96 LYS CB C 33.027 0.038 . 606 96 96 LYS N N 124.129 0.032 . 607 97 97 GLY H H 7.662 0.003 . 608 97 97 GLY CA C 44.783 0.000 . 609 97 97 GLY N N 109.026 0.047 . 610 100 100 PRO HA H 4.485 0.000 . 611 100 100 PRO HB2 H 2.220 0.000 . 612 100 100 PRO HB3 H 1.873 0.000 . 613 100 100 PRO C C 176.392 0.001 . 614 100 100 PRO CA C 63.243 0.014 . 615 100 100 PRO CB C 32.284 0.040 . 616 101 101 THR H H 8.196 0.003 . 617 101 101 THR HA H 5.063 0.000 . 618 101 101 THR HB H 4.060 0.000 . 619 101 101 THR C C 171.042 0.008 . 620 101 101 THR CA C 59.483 0.052 . 621 101 101 THR CB C 70.589 0.056 . 622 101 101 THR N N 115.298 0.059 . 623 102 102 THR H H 7.832 0.003 . 624 102 102 THR HA H 5.121 0.000 . 625 102 102 THR HB H 3.717 0.000 . 626 102 102 THR C C 173.329 0.018 . 627 102 102 THR CA C 61.714 0.007 . 628 102 102 THR CB C 71.204 0.036 . 629 102 102 THR N N 122.697 0.080 . 630 103 103 ILE H H 9.425 0.003 . 631 103 103 ILE HA H 4.747 0.000 . 632 103 103 ILE HB H 1.684 0.000 . 633 103 103 ILE C C 176.142 0.019 . 634 103 103 ILE CA C 61.152 0.016 . 635 103 103 ILE CB C 41.130 0.073 . 636 103 103 ILE N N 126.123 0.045 . 637 104 104 VAL H H 9.619 0.004 . 638 104 104 VAL HA H 4.450 0.000 . 639 104 104 VAL HB H 1.917 0.000 . 640 104 104 VAL C C 174.262 0.012 . 641 104 104 VAL CA C 62.224 0.034 . 642 104 104 VAL CB C 33.642 0.010 . 643 104 104 VAL N N 132.576 0.053 . 644 105 105 ARG H H 8.857 0.004 . 645 105 105 ARG HA H 4.518 0.000 . 646 105 105 ARG C C 173.016 0.018 . 647 105 105 ARG CA C 54.895 0.004 . 648 105 105 ARG CB C 32.547 0.020 . 649 105 105 ARG N N 127.690 0.063 . 650 106 106 GLU H H 8.640 0.005 . 651 106 106 GLU HA H 4.629 0.000 . 652 106 106 GLU HB2 H 1.895 0.000 . 653 106 106 GLU HB3 H 1.599 0.000 . 654 106 106 GLU C C 174.937 0.020 . 655 106 106 GLU CA C 54.783 0.021 . 656 106 106 GLU CB C 31.899 0.080 . 657 106 106 GLU N N 124.487 0.060 . 658 107 107 PHE H H 8.493 0.003 . 659 107 107 PHE HA H 4.561 0.000 . 660 107 107 PHE HB2 H 2.819 0.000 . 661 107 107 PHE C C 176.846 0.035 . 662 107 107 PHE CA C 58.503 0.037 . 663 107 107 PHE CB C 41.850 0.008 . 664 107 107 PHE N N 124.967 0.051 . 665 108 108 THR H H 9.144 0.010 . 666 108 108 THR C C 174.844 0.035 . 667 108 108 THR CA C 60.234 0.013 . 668 108 108 THR CB C 71.895 0.019 . 669 108 108 THR N N 115.482 0.119 . 670 109 109 ASP H H 8.887 0.004 . 671 109 109 ASP HA H 4.359 0.000 . 672 109 109 ASP HB2 H 2.596 0.000 . 673 109 109 ASP C C 176.634 0.054 . 674 109 109 ASP CA C 57.768 0.001 . 675 109 109 ASP CB C 40.379 0.006 . 676 109 109 ASP N N 119.600 0.055 . 677 110 110 ASN H H 8.300 0.006 . 678 110 110 ASN HA H 4.999 0.000 . 679 110 110 ASN HB2 H 2.790 0.000 . 680 110 110 ASN C C 175.637 0.024 . 681 110 110 ASN CA C 53.744 0.006 . 682 110 110 ASN CB C 40.831 0.044 . 683 110 110 ASN N N 111.854 0.138 . 684 111 111 GLU H H 8.185 0.004 . 685 111 111 GLU HA H 5.277 0.000 . 686 111 111 GLU HB2 H 1.925 0.000 . 687 111 111 GLU C C 172.056 0.007 . 688 111 111 GLU CA C 55.693 0.017 . 689 111 111 GLU CB C 34.524 0.033 . 690 111 111 GLU N N 121.170 0.109 . 691 112 112 LEU H H 8.644 0.004 . 692 112 112 LEU HA H 3.970 0.000 . 693 112 112 LEU C C 174.880 0.000 . 694 112 112 LEU N N 125.778 0.087 . 695 113 113 ILE H H 7.479 0.003 . 696 113 113 ILE HA H 4.587 0.000 . 697 113 113 ILE HB H 1.695 0.000 . 698 113 113 ILE C C 176.880 0.043 . 699 113 113 ILE CA C 60.672 0.012 . 700 113 113 ILE CB C 39.028 0.079 . 701 113 113 ILE N N 121.033 0.042 . 702 114 114 THR H H 9.859 0.008 . 703 114 114 THR HA H 5.250 0.000 . 704 114 114 THR HB H 4.073 0.000 . 705 114 114 THR C C 172.897 0.023 . 706 114 114 THR CA C 61.346 0.044 . 707 114 114 THR CB C 70.583 0.030 . 708 114 114 THR N N 127.562 0.066 . 709 115 115 THR H H 9.614 0.005 . 710 115 115 THR HA H 5.117 0.000 . 711 115 115 THR HB H 3.765 0.000 . 712 115 115 THR C C 174.547 0.008 . 713 115 115 THR CA C 61.724 0.013 . 714 115 115 THR CB C 69.614 0.062 . 715 115 115 THR N N 124.537 0.032 . 716 116 116 LEU H H 9.654 0.005 . 717 116 116 LEU HA H 5.150 0.000 . 718 116 116 LEU HB2 H 0.887 0.000 . 719 116 116 LEU HB3 H 0.561 0.000 . 720 116 116 LEU C C 175.579 0.037 . 721 116 116 LEU CA C 54.788 0.024 . 722 116 116 LEU CB C 42.847 0.017 . 723 116 116 LEU N N 130.364 0.077 . 724 117 117 THR H H 8.841 0.003 . 725 117 117 THR HA H 5.492 0.000 . 726 117 117 THR HB H 4.031 0.000 . 727 117 117 THR C C 175.848 0.030 . 728 117 117 THR CA C 60.194 0.007 . 729 117 117 THR CB C 71.588 0.040 . 730 117 117 THR N N 113.980 0.084 . 731 118 118 ILE H H 8.920 0.004 . 732 118 118 ILE HB H 1.719 0.000 . 733 118 118 ILE C C 174.145 0.021 . 734 118 118 ILE CA C 60.555 0.055 . 735 118 118 ILE CB C 40.399 0.042 . 736 118 118 ILE N N 127.352 0.045 . 737 119 119 GLY H H 9.191 0.004 . 738 119 119 GLY HA2 H 3.812 0.000 . 739 119 119 GLY HA3 H 3.546 0.000 . 740 119 119 GLY C C 175.418 0.005 . 741 119 119 GLY CA C 47.396 0.031 . 742 119 119 GLY N N 118.269 0.142 . 743 120 120 ASN H H 9.019 0.004 . 744 120 120 ASN HA H 4.739 0.000 . 745 120 120 ASN HB2 H 2.846 0.000 . 746 120 120 ASN HB3 H 2.644 0.000 . 747 120 120 ASN C C 175.146 0.044 . 748 120 120 ASN CA C 52.909 0.013 . 749 120 120 ASN CB C 38.707 0.037 . 750 120 120 ASN N N 125.552 0.047 . 751 121 121 VAL H H 8.834 0.004 . 752 121 121 VAL HA H 3.950 0.000 . 753 121 121 VAL HB H 2.310 0.000 . 754 121 121 VAL C C 174.379 0.031 . 755 121 121 VAL CA C 63.445 0.017 . 756 121 121 VAL CB C 32.595 0.026 . 757 121 121 VAL N N 123.353 0.054 . 758 122 122 LYS H H 8.659 0.004 . 759 122 122 LYS HA H 5.121 0.000 . 760 122 122 LYS HB2 H 1.544 0.000 . 761 122 122 LYS C C 174.808 0.022 . 762 122 122 LYS CA C 54.845 0.029 . 763 122 122 LYS CB C 35.173 0.034 . 764 122 122 LYS N N 128.609 0.052 . 765 123 123 CYS H H 9.431 0.003 . 766 123 123 CYS HA H 4.119 0.000 . 767 123 123 CYS HB2 H 3.862 0.000 . 768 123 123 CYS C C 173.197 0.178 . 769 123 123 CYS CA C 55.829 0.000 . 770 123 123 CYS CB C 43.876 0.000 . 771 123 123 CYS N N 128.616 0.050 . 772 124 124 VAL H H 8.413 0.005 . 773 124 124 VAL HA H 4.248 0.000 . 774 124 124 VAL HB H 2.529 0.000 . 775 124 124 VAL C C 176.997 0.016 . 776 124 124 VAL CA C 57.035 0.012 . 777 124 124 VAL N N 121.914 0.069 . 778 125 125 ARG H H 7.894 0.004 . 779 125 125 ARG C C 173.871 0.004 . 780 125 125 ARG CA C 54.636 0.013 . 781 125 125 ARG CB C 34.966 0.037 . 782 125 125 ARG N N 118.015 0.046 . 783 126 126 VAL H H 8.992 0.005 . 784 126 126 VAL HA H 4.746 0.000 . 785 126 126 VAL HB H 1.814 0.000 . 786 126 126 VAL C C 174.832 0.008 . 787 126 126 VAL CA C 61.829 0.020 . 788 126 126 VAL CB C 34.030 0.030 . 789 126 126 VAL N N 124.087 0.046 . 790 127 127 TYR H H 10.002 0.004 . 791 127 127 TYR HB2 H 3.022 0.000 . 792 127 127 TYR HB3 H 2.194 0.000 . 793 127 127 TYR C C 172.947 0.012 . 794 127 127 TYR CA C 55.800 0.072 . 795 127 127 TYR N N 128.263 0.078 . 796 128 128 LYS H H 7.897 0.003 . 797 128 128 LYS HA H 4.251 0.000 . 798 128 128 LYS HB2 H 1.885 0.000 . 799 128 128 LYS C C 176.529 0.007 . 800 128 128 LYS CA C 54.619 0.002 . 801 128 128 LYS CB C 35.456 0.021 . 802 128 128 LYS N N 128.232 0.095 . 803 129 129 ALA H H 8.169 0.007 . 804 129 129 ALA HA H 4.363 0.000 . 805 129 129 ALA HB H 1.205 0.000 . 806 129 129 ALA C C 177.470 0.005 . 807 129 129 ALA CA C 53.062 0.025 . 808 129 129 ALA CB C 18.799 0.026 . 809 129 129 ALA N N 126.826 0.120 . 810 130 130 VAL H H 8.194 0.004 . 811 130 130 VAL N N 125.360 0.051 . stop_ save_