data_6642 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for apo chicken liver bile acid binding protein ; _BMRB_accession_number 6642 _BMRB_flat_file_name bmr6642.str _Entry_type original _Submission_date 2005-05-21 _Accession_date 2005-05-23 _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 Catalano Maddalena . . 2 Ragona Laura . . 3 Molinari Henriette . . 4 Zetta Lucia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 "13C chemical shifts" 206 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-06 original author . stop_ _Original_release_date 2006-11-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR dynamic studies suggest that allosteric activation regulates ligand binding in chicken liver bile acid binding protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16439356 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ragona Laura . . 2 Catalano Maddalena . . 3 Luppi Marianna . . 4 Cicero Daniel . . 5 Eliseo Tommaso . . 6 Foote Jefferson . . 7 Fogolari Federico . . 8 Zetta Lucia . . 9 Molinari Henriette . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9697 _Page_last 9709 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'chicken liver BABP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chicken liver BABP' $cl-BABP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cl-BABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'chicken liver BABP' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 SER 4 GLY 5 THR 6 TRP 7 GLN 8 VAL 9 TYR 10 ALA 11 GLN 12 GLU 13 ASN 14 TYR 15 GLU 16 GLU 17 PHE 18 LEU 19 LYS 20 ALA 21 LEU 22 ALA 23 LEU 24 PRO 25 GLU 26 ASP 27 LEU 28 ILE 29 LYS 30 MET 31 ALA 32 ARG 33 ASP 34 ILE 35 LYS 36 PRO 37 ILE 38 VAL 39 GLU 40 ILE 41 GLN 42 GLN 43 LYS 44 GLY 45 ASP 46 ASP 47 PHE 48 VAL 49 VAL 50 THR 51 SER 52 LYS 53 THR 54 PRO 55 ARG 56 GLN 57 THR 58 VAL 59 THR 60 ASN 61 SER 62 PHE 63 THR 64 LEU 65 GLY 66 LYS 67 GLU 68 ALA 69 ASP 70 ILE 71 THR 72 THR 73 MET 74 ASP 75 GLY 76 LYS 77 LYS 78 LEU 79 LYS 80 CYS 81 THR 82 VAL 83 HIS 84 LEU 85 ALA 86 ASN 87 GLY 88 LYS 89 LEU 90 VAL 91 THR 92 LYS 93 SER 94 GLU 95 LYS 96 PHE 97 SER 98 HIS 99 GLU 100 GLN 101 GLU 102 VAL 103 LYS 104 GLY 105 ASN 106 GLU 107 MET 108 VAL 109 GLU 110 THR 111 ILE 112 THR 113 PHE 114 GLY 115 GLY 116 VAL 117 THR 118 LEU 119 ILE 120 ARG 121 ARG 122 SER 123 LYS 124 ARG 125 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 15084 cl-BABP 100.00 125 100.00 100.00 1.32e-85 BMRB 15854 Gd(III)-chelate 100.00 125 100.00 100.00 1.32e-85 BMRB 16309 holo_T91C 100.00 125 99.20 99.20 8.02e-85 BMRB 16310 cL-BABP_T91C 100.00 125 99.20 99.20 8.02e-85 BMRB 16458 cL-BABP 100.00 125 100.00 100.00 1.32e-85 BMRB 17767 cl_BABP 100.00 125 99.20 99.20 8.02e-85 BMRB 5512 chicken_Lb-FABP 100.00 125 100.00 100.00 1.32e-85 PDB 1MVG "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" 100.00 125 100.00 100.00 1.32e-85 PDB 1TVQ "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" 100.00 125 100.00 100.00 1.32e-85 PDB 1TW4 "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" 100.00 125 100.00 100.00 1.32e-85 PDB 1ZRY "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" 100.00 125 100.00 100.00 1.32e-85 PDB 2JN3 "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" 100.00 125 100.00 100.00 1.32e-85 PDB 2K62 "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" 100.00 125 100.00 100.00 1.32e-85 PDB 2LFO "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" 100.00 125 99.20 99.20 8.02e-85 GB AAK58094 "liver basic fatty acid binding protein [Gallus gallus]" 100.00 126 99.20 99.20 7.03e-85 GB ADE59142 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 8.27e-85 GB ADE59143 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.25e-85 GB ADE59144 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.25e-85 GB ADE59145 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.25e-85 PRF 2106165A "fatty acid-binding protein [Gallus gallus]" 100.00 125 100.00 100.00 1.32e-85 REF NP_989965 "fatty acid-binding protein, liver [Gallus gallus]" 100.00 126 99.20 99.20 7.03e-85 SP P80226 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" 100.00 126 100.00 100.00 9.64e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cl-BABP chicken 9031 Eukaryota Metazoa Gallus gallus 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 $cl-BABP 'recombinant technology' . . . . . 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 $cl-BABP 1 mM '[U-93% 13C; U-93% 15N]' 'phosphate buffer' 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_(example) _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.020 1 M pH 7.0 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP C 13 'methyl protons' ppm . . indirect . . . 0.251449530 $citation_1 $citation_1 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1 $citation_1 $citation_1 TSP N 15 'methyl protons' ppm . . indirect . . . 0.101329118 $citation_1 $citation_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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'chicken liver BABP' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.645 0.03 1 2 1 1 ALA CA C 49.61 0.3 1 3 2 2 PHE HA H 4.37 0.03 1 4 2 2 PHE C C 173.533 0.3 1 5 2 2 PHE CA C 59.104 0.3 1 6 3 3 SER H H 8.024 0.03 1 7 3 3 SER HA H 4.333 0.03 1 8 3 3 SER C C 172.054 0.3 1 9 3 3 SER CA C 57.758 0.3 1 10 3 3 SER N N 111.379 0.2 1 11 4 4 GLY H H 9.079 0.03 1 12 4 4 GLY HA2 H 3.758 0.03 2 13 4 4 GLY HA3 H 3.758 0.03 2 14 4 4 GLY C C 178.679 0.3 1 15 4 4 GLY CA C 41.925 0.3 1 16 4 4 GLY N N 111.766 0.2 1 17 5 5 THR H H 8.366 0.03 1 18 5 5 THR HA H 4.743 0.03 1 19 5 5 THR C C 180.027 0.3 1 20 5 5 THR CA C 60.509 0.3 1 21 5 5 THR N N 117.922 0.2 1 22 6 6 TRP H H 9.484 0.03 1 23 6 6 TRP HA H 4.918 0.03 1 24 6 6 TRP C C 172.726 0.3 1 25 6 6 TRP CA C 52.917 0.3 1 26 6 6 TRP N N 127.91 0.2 1 27 7 7 GLN H H 9.371 0.03 1 28 7 7 GLN HA H 4.815 0.03 1 29 7 7 GLN C C 173.819 0.3 1 30 7 7 GLN CA C 51.816 0.3 1 31 7 7 GLN N N 123.72 0.2 1 32 8 8 VAL H H 8.286 0.03 1 33 8 8 VAL HA H 4.276 0.03 1 34 8 8 VAL C C 173.931 0.3 1 35 8 8 VAL CA C 61.546 0.3 1 36 8 8 VAL N N 131.504 0.2 1 37 9 9 TYR H H 9.504 0.03 1 38 9 9 TYR HA H 5.089 0.03 1 39 9 9 TYR C C 172.000 0.3 1 40 9 9 TYR CA C 54.139 0.3 1 41 9 9 TYR N N 124.186 0.2 1 42 10 10 ALA H H 7.341 0.03 1 43 10 10 ALA HA H 4.667 0.03 1 44 10 10 ALA C C 172.831 0.3 1 45 10 10 ALA CA C 49.674 0.3 1 46 10 10 ALA N N 126.041 0.2 1 47 11 11 GLN H H 8.9 0.03 1 48 11 11 GLN HA H 4.989 0.03 1 49 11 11 GLN C C 171.804 0.3 1 50 11 11 GLN CA C 52.161 0.3 1 51 11 11 GLN N N 120.435 0.2 1 52 12 12 GLU H H 9.269 0.03 1 53 12 12 GLU HA H 4.445 0.03 1 54 12 12 GLU C C 173.709 0.3 1 55 12 12 GLU CA C 53.723 0.3 1 56 12 12 GLU N N 124.906 0.2 1 57 13 13 ASN H H 9.215 0.03 1 58 13 13 ASN HA H 4.681 0.03 1 59 13 13 ASN C C 173.801 0.3 1 60 13 13 ASN CA C 51.675 0.3 1 61 13 13 ASN N N 118.884 0.2 1 62 14 14 TYR H H 7.882 0.03 1 63 14 14 TYR HA H 4.481 0.03 1 64 14 14 TYR C C 174.712 0.3 1 65 14 14 TYR CA C 56.835 0.3 1 66 14 14 TYR N N 118.255 0.2 1 67 15 15 GLU H H 8.957 0.03 1 68 15 15 GLU HA H 3.55 0.03 1 69 15 15 GLU C C 176.221 0.3 1 70 15 15 GLU CA C 58.781 0.3 1 71 15 15 GLU N N 118.286 0.2 1 72 16 16 GLU H H 8.684 0.03 1 73 16 16 GLU HA H 3.843 0.03 1 74 16 16 GLU C C 176.923 0.3 1 75 16 16 GLU CA C 57.478 0.3 1 76 16 16 GLU N N 118.39 0.2 1 77 17 17 PHE H H 8.183 0.03 1 78 17 17 PHE HA H 4.002 0.03 1 79 17 17 PHE C C 173.637 0.3 1 80 17 17 PHE CA C 60.049 0.3 1 81 17 17 PHE N N 123.588 0.2 1 82 18 18 LEU H H 8.501 0.03 1 83 18 18 LEU HA H 3.657 0.03 1 84 18 18 LEU C C 177.308 0.3 1 85 18 18 LEU CA C 55.6 0.3 1 86 18 18 LEU N N 118.021 0.2 1 87 19 19 LYS H H 7.913 0.03 1 88 19 19 LYS HA H 3.926 0.03 1 89 19 19 LYS C C 178.43 0.3 1 90 19 19 LYS CA C 57.108 0.3 1 91 19 19 LYS N N 117.705 0.2 1 92 20 20 ALA H H 7.957 0.03 1 93 20 20 ALA HA H 4.124 0.03 1 94 20 20 ALA C C 176.893 0.3 1 95 20 20 ALA CA C 52.399 0.3 1 96 20 20 ALA N N 125.759 0.2 1 97 21 21 LEU H H 7.253 0.03 1 98 21 21 LEU HA H 3.657 0.03 1 99 21 21 LEU C C 173.652 0.3 1 100 21 21 LEU CA C 52.936 0.3 1 101 21 21 LEU N N 116.977 0.2 1 102 22 22 ALA H H 7.984 0.03 1 103 22 22 ALA HA H 3.915 0.03 1 104 22 22 ALA C C 174.638 0.3 1 105 22 22 ALA CA C 50.127 0.3 1 106 22 22 ALA N N 118.582 0.2 1 107 23 23 LEU H H 7.068 0.03 1 108 23 23 LEU HA H 4.385 0.03 1 109 23 23 LEU C C 172.007 0.3 1 110 23 23 LEU CA C 51.234 0.3 1 111 23 23 LEU N N 119.817 0.2 1 112 24 24 PRO HA H 4.459 0.03 1 113 24 24 PRO C C 175.519 0.3 1 114 24 24 PRO CA C 60.126 0.3 1 115 25 25 GLU H H 8.811 0.03 1 116 25 25 GLU HA H 3.776 0.03 1 117 25 25 GLU C C 175.743 0.3 1 118 25 25 GLU CA C 57.744 0.3 1 119 25 25 GLU N N 122.577 0.2 1 120 26 26 ASP H H 8.908 0.03 1 121 26 26 ASP HA H 4.255 0.03 1 122 26 26 ASP C C 176.072 0.3 1 123 26 26 ASP CA C 54.484 0.3 1 124 26 26 ASP N N 116.65 0.2 1 125 27 27 LEU H H 7.261 0.03 1 126 27 27 LEU HA H 4.155 0.03 1 127 27 27 LEU C C 177.166 0.3 1 128 27 27 LEU CA C 54.716 0.3 1 129 27 27 LEU N N 120.788 0.2 1 130 28 28 ILE H H 7.887 0.03 1 131 28 28 ILE HA H 3.284 0.03 1 132 28 28 ILE C C 175.205 0.3 1 133 28 28 ILE CA C 64.069 0.3 1 134 28 28 ILE N N 121.589 0.2 1 135 29 29 LYS H H 7.858 0.03 1 136 29 29 LYS HA H 3.776 0.03 1 137 29 29 LYS C C 176.191 0.3 1 138 29 29 LYS CA C 57.257 0.3 1 139 29 29 LYS N N 117.527 0.2 1 140 30 30 MET H H 7.236 0.03 1 141 30 30 MET HA H 4.268 0.03 1 142 30 30 MET C C 175.265 0.3 1 143 30 30 MET CA C 55.028 0.3 1 144 30 30 MET N N 115.577 0.2 1 145 31 31 ALA H H 8.059 0.03 1 146 31 31 ALA HA H 4.258 0.03 1 147 31 31 ALA C C 177.968 0.3 1 148 31 31 ALA CA C 51.436 0.3 1 149 31 31 ALA N N 121.089 0.2 1 150 32 32 ARG H H 7.991 0.03 1 151 32 32 ARG HA H 3.989 0.03 1 152 32 32 ARG C C 173.622 0.3 1 153 32 32 ARG CA C 57.019 0.3 1 154 32 32 ARG N N 116.728 0.2 1 155 33 33 ASP H H 8.01 0.03 1 156 33 33 ASP HA H 4.882 0.03 1 157 33 33 ASP C C 173.511 0.3 1 158 33 33 ASP CA C 52.041 0.3 1 159 33 33 ASP N N 117.394 0.2 1 160 34 34 ILE H H 7.579 0.03 1 161 34 34 ILE HA H 4.114 0.03 1 162 34 34 ILE C C 173.123 0.3 1 163 34 34 ILE CA C 58.472 0.3 1 164 34 34 ILE N N 120.904 0.2 1 165 35 35 LYS H H 8.769 0.03 1 166 35 35 LYS HA H 4.679 0.03 1 167 35 35 LYS C C 171.802 0.3 1 168 35 35 LYS CA C 50.477 0.3 1 169 35 35 LYS N N 129.463 0.2 1 170 36 36 PRO HA H 4.584 0.03 1 171 36 36 PRO C C 171.931 0.3 1 172 36 36 PRO CA C 60.854 0.3 1 173 37 37 ILE H H 8.038 0.03 1 174 37 37 ILE HA H 4.853 0.03 1 175 37 37 ILE C C 173.085 0.3 1 176 37 37 ILE CA C 57.843 0.3 1 177 37 37 ILE N N 118.703 0.2 1 178 38 38 VAL H H 9.574 0.03 1 179 38 38 VAL HA H 5.039 0.03 1 180 38 38 VAL C C 172.592 0.3 1 181 38 38 VAL CA C 58.773 0.3 1 182 38 38 VAL N N 128.961 0.2 1 183 39 39 GLU H H 9.624 0.03 1 184 39 39 GLU HA H 5.374 0.03 1 185 39 39 GLU C C 173.744 0.3 1 186 39 39 GLU CA C 52.209 0.3 1 187 39 39 GLU N N 128.503 0.2 1 188 40 40 ILE H H 9.582 0.03 1 189 40 40 ILE HA H 5.119 0.03 1 190 40 40 ILE C C 173.400 0.3 1 191 40 40 ILE CA C 58.713 0.3 1 192 40 40 ILE N N 125.803 0.2 1 193 41 41 GLN H H 9.238 0.03 1 194 41 41 GLN HA H 4.654 0.03 1 195 41 41 GLN C C 171.068 0.3 1 196 41 41 GLN CA C 52.456 0.3 1 197 41 41 GLN N N 128.102 0.2 1 198 42 42 GLN H H 8.241 0.03 1 199 42 42 GLN HA H 4.334 0.03 1 200 42 42 GLN C C 172.054 0.3 1 201 42 42 GLN CA C 51.729 0.3 1 202 42 42 GLN N N 125.858 0.2 1 203 43 43 LYS H H 8.799 0.03 1 204 43 43 LYS HA H 4.317 0.03 1 205 43 43 LYS C C 173.607 0.3 1 206 43 43 LYS CA C 52.922 0.3 1 207 43 43 LYS N N 130.378 0.2 1 208 44 44 GLY H H 8.926 0.03 1 209 44 44 GLY HA2 H 3.519 0.03 2 210 44 44 GLY HA3 H 3.519 0.03 2 211 44 44 GLY C C 171.447 0.3 1 212 44 44 GLY CA C 45.019 0.3 1 213 44 44 GLY N N 117.572 0.2 1 214 45 45 ASP H H 8.812 0.03 1 215 45 45 ASP HA H 4.777 0.03 1 216 45 45 ASP C C 171.918 0.3 1 217 45 45 ASP CA C 51.995 0.3 1 218 45 45 ASP N N 127.669 0.2 1 219 46 46 ASP H H 8.022 0.03 1 220 46 46 ASP HA H 5.212 0.03 1 221 46 46 ASP C C 172.571 0.3 1 222 46 46 ASP CA C 51.771 0.3 1 223 46 46 ASP N N 120.443 0.2 1 224 47 47 PHE H H 9.2 0.03 1 225 47 47 PHE HA H 4.986 0.03 1 226 47 47 PHE C C 174.04 0.3 1 227 47 47 PHE CA C 54.179 0.3 1 228 47 47 PHE N N 122.089 0.2 1 229 48 48 VAL H H 8.473 0.03 1 230 48 48 VAL HA H 4.427 0.03 1 231 48 48 VAL C C 173.085 0.3 1 232 48 48 VAL CA C 60.451 0.3 1 233 48 48 VAL N N 121.452 0.2 1 234 49 49 VAL H H 9.316 0.03 1 235 49 49 VAL HA H 5.014 0.03 1 236 49 49 VAL C C 173.518 0.3 1 237 49 49 VAL CA C 59.115 0.3 1 238 49 49 VAL N N 128.201 0.2 1 239 50 50 THR H H 9.727 0.03 1 240 50 50 THR HA H 5.432 0.03 1 241 50 50 THR C C 171.147 0.3 1 242 50 50 THR CA C 59.087 0.3 1 243 50 50 THR N N 128.055 0.2 1 244 51 51 SER H H 9.335 0.03 1 245 51 51 SER HA H 5.325 0.03 1 246 51 51 SER CA C 54.634 0.3 1 247 51 51 SER N N 122.484 0.2 1 248 52 52 LYS H H 9.64 0.03 1 249 52 52 LYS HA H 5.1 0.03 1 250 52 52 LYS C C 173.352 0.3 1 251 52 52 LYS CA C 53.947 0.3 1 252 52 52 LYS N N 126.713 0.2 1 253 53 53 THR H H 8.453 0.03 1 254 53 53 THR HA H 4.926 0.03 1 255 53 53 THR C C 170.576 0.3 1 256 53 53 THR CA C 56.831 0.3 1 257 53 53 THR N N 116.286 0.2 1 258 54 54 PRO HA H 4.27 0.03 1 259 54 54 PRO C C 175.047 0.3 1 260 54 54 PRO CA C 63.478 0.3 1 261 55 55 ARG H H 8.009 0.03 1 262 55 55 ARG HA H 4.352 0.03 1 263 55 55 ARG C C 173.548 0.3 1 264 55 55 ARG CA C 53.778 0.3 1 265 55 55 ARG N N 111.721 0.2 1 266 56 56 GLN H H 7.589 0.03 1 267 56 56 GLN HA H 4.61 0.03 1 268 56 56 GLN C C 171.7 0.3 1 269 56 56 GLN CA C 53.637 0.3 1 270 56 56 GLN N N 118.164 0.2 1 271 57 57 THR H H 8.835 0.03 1 272 57 57 THR HA H 5.22 0.03 1 273 57 57 THR C C 170.998 0.3 1 274 57 57 THR CA C 59.979 0.3 1 275 57 57 THR N N 123.732 0.2 1 276 58 58 VAL H H 8.832 0.03 1 277 58 58 VAL HA H 4.337 0.03 1 278 58 58 VAL C C 172.279 0.3 1 279 58 58 VAL CA C 59.354 0.3 1 280 58 58 VAL N N 127.672 0.2 1 281 59 59 THR H H 8.953 0.03 1 282 59 59 THR HA H 5.153 0.03 1 283 59 59 THR C C 170.727 0.3 1 284 59 59 THR CA C 59.596 0.3 1 285 59 59 THR N N 126.018 0.2 1 286 60 60 ASN H H 9.223 0.03 1 287 60 60 ASN HA H 5.349 0.03 1 288 60 60 ASN C C 170.5 0.3 1 289 60 60 ASN CA C 50.112 0.3 1 290 60 60 ASN N N 125.541 0.2 1 291 61 61 SER H H 8.798 0.03 1 292 61 61 SER HA H 4.837 0.03 1 293 61 61 SER C C 170.372 0.3 1 294 61 61 SER CA C 54.356 0.3 1 295 61 61 SER N N 116.964 0.2 1 296 62 62 PHE H H 8.166 0.03 1 297 62 62 PHE HA H 4.92 0.03 1 298 62 62 PHE CA C 54.037 0.3 1 299 62 62 PHE N N 118.554 0.2 1 300 63 63 THR H H 9.29 0.03 1 301 63 63 THR HA H 5.431 0.03 1 302 63 63 THR CA C 58.745 0.3 1 303 63 63 THR N N 119.189 0.2 1 304 64 64 LEU H H 9.054 0.03 1 305 64 64 LEU HA H 4.019 0.03 1 306 64 64 LEU CA C 54.24 0.3 1 307 64 64 LEU N N 125.198 0.2 1 308 65 65 GLY H H 8.845 0.03 1 309 65 65 GLY HA2 H 4.186 0.03 2 310 65 65 GLY HA3 H 4.186 0.03 2 311 65 65 GLY C C 171.947 0.3 1 312 65 65 GLY CA C 43.366 0.3 1 313 65 65 GLY N N 108.444 0.2 1 314 66 66 LYS H H 7.807 0.03 1 315 66 66 LYS HA H 4.776 0.03 1 316 66 66 LYS CA C 51.934 0.3 1 317 66 66 LYS N N 120.498 0.2 1 318 67 67 GLU H H 8.674 0.03 1 319 67 67 GLU HA H 4.087 0.03 1 320 67 67 GLU CA C 59.908 0.3 1 321 67 67 GLU N N 124.06 0.2 1 322 68 68 ALA H H 9.166 0.03 1 323 68 68 ALA HA H 4.793 0.03 1 324 68 68 ALA CA C 48.37 0.3 1 325 68 68 ALA N N 127.715 0.2 1 326 69 69 ASP H H 8.467 0.03 1 327 69 69 ASP HA H 5.077 0.03 1 328 69 69 ASP CA C 51.3 0.3 1 329 69 69 ASP N N 121.504 0.2 1 330 70 70 ILE H H 8.913 0.03 1 331 70 70 ILE HA H 4.354 0.03 1 332 70 70 ILE C C 172.951 0.3 1 333 70 70 ILE CA C 55.251 0.3 1 334 70 70 ILE N N 126.502 0.2 1 335 71 71 THR H H 9.448 0.03 1 336 71 71 THR CA C 59.803 0.3 1 337 71 71 THR N N 123.923 0.2 1 338 72 72 THR H H 8.947 0.03 1 339 72 72 THR HA H 5.078 0.03 1 340 72 72 THR CA C 58.6 0.3 1 341 72 72 THR N N 119.871 0.2 1 342 73 73 MET HA H 4.226 0.03 1 343 74 74 ASP H H 8.299 0.03 1 344 74 74 ASP HA H 4.308 0.03 1 345 74 74 ASP C C 173.966 0.3 1 346 74 74 ASP CA C 50.619 0.3 1 347 74 74 ASP N N 114.872 0.2 1 348 75 75 GLY H H 8.147 0.03 1 349 75 75 GLY HA2 H 4.076 0.03 2 350 75 75 GLY HA3 H 4.076 0.03 2 351 75 75 GLY C C 171.947 0.3 1 352 75 75 GLY CA C 43.17 0.3 1 353 75 75 GLY N N 108.544 0.2 1 354 76 76 LYS H H 7.44 0.03 1 355 76 76 LYS HA H 4.244 0.03 1 356 76 76 LYS C C 171.462 0.3 1 357 76 76 LYS CA C 53.271 0.3 1 358 76 76 LYS N N 121.621 0.2 1 359 77 77 LYS H H 7.94 0.03 1 360 77 77 LYS HA H 5.124 0.03 1 361 77 77 LYS C C 174.002 0.3 1 362 77 77 LYS CA C 52.575 0.3 1 363 77 77 LYS N N 118.149 0.2 1 364 78 78 LEU H H 9.137 0.03 1 365 78 78 LEU HA H 4.599 0.03 1 366 78 78 LEU C C 173.484 0.3 1 367 78 78 LEU CA C 51.109 0.3 1 368 78 78 LEU N N 125.576 0.2 1 369 79 79 LYS H H 8.499 0.03 1 370 79 79 LYS HA H 5.048 0.03 1 371 79 79 LYS CA C 53.391 0.3 1 372 79 79 LYS N N 124.285 0.2 1 373 80 80 CYS H H 9.213 0.03 1 374 80 80 CYS HA H 5.253 0.03 1 375 80 80 CYS CA C 55.078 0.3 1 376 80 80 CYS N N 124.456 0.2 1 377 81 81 THR H H 8.596 0.03 1 378 81 81 THR HA H 4.685 0.03 1 379 81 81 THR N N 113.251 0.3 1 380 82 82 VAL HA H 4.59 0.3 1 381 82 82 VAL CA C 58.56 0.2 1 382 83 83 HIS H H 8.689 0.03 1 383 83 83 HIS HA H 4.86 0.03 1 384 83 83 HIS C C 170.1 0.3 1 385 83 83 HIS CA C 52.918 0.3 1 386 83 83 HIS N N 124.067 0.2 1 387 84 84 LEU H H 8.722 0.03 1 388 84 84 LEU HA H 5.227 0.03 1 389 84 84 LEU C C 173.88 0.3 1 390 84 84 LEU CA C 51.51 0.3 1 391 84 84 LEU N N 123.12 0.2 1 392 85 85 ALA H H 9.095 0.03 1 393 85 85 ALA HA H 4.068 0.03 1 394 85 85 ALA C C 174.897 0.3 1 395 85 85 ALA CA C 49.033 0.3 1 396 85 85 ALA N N 129.345 0.2 1 397 86 86 ASN H H 8.226 0.03 1 398 86 86 ASN HA H 4.327 0.03 1 399 86 86 ASN CA C 51.7 0.3 1 400 86 86 ASN N N 119.864 0.2 1 401 87 87 GLY H H 8.592 0.03 1 402 87 87 GLY HA2 H 3.636 0.03 2 403 87 87 GLY HA3 H 3.636 0.03 2 404 87 87 GLY C C 170.708 0.3 1 405 87 87 GLY CA C 43.212 0.3 1 406 87 87 GLY N N 103.64 0.2 1 407 88 88 LYS H H 7.889 0.03 1 408 88 88 LYS HA H 4.999 0.03 1 409 88 88 LYS C C 172.488 0.3 1 410 88 88 LYS CA C 52.736 0.3 1 411 88 88 LYS N N 120.696 0.2 1 412 89 89 LEU H H 8.471 0.03 1 413 89 89 LEU HA H 4.55 0.03 1 414 89 89 LEU CA C 51.594 0.3 1 415 89 89 LEU N N 126.526 0.2 1 416 91 91 THR H H 8.677 0.03 1 417 91 91 THR HA H 4.78 0.03 1 418 91 91 THR CA C 59.2 0.3 1 419 91 91 THR N N 125.718 0.2 1 420 92 92 LYS H H 8.849 0.03 1 421 92 92 LYS CA C 53.033 0.3 1 422 92 92 LYS N N 125.383 0.2 1 423 93 93 SER HA H 4.254 0.03 1 424 93 93 SER CA C 57.4 0.3 1 425 94 94 GLU HA H 4.039 0.03 1 426 94 94 GLU CA C 57.5 0.3 1 427 96 96 PHE H H 7.477 0.03 1 428 96 96 PHE HA H 5.603 0.03 1 429 96 96 PHE CA C 53.98 0.3 1 430 96 96 PHE N N 120.632 0.2 1 431 97 97 SER H H 8.148 0.03 1 432 97 97 SER HA H 4.83 0.03 1 433 97 97 SER CA C 54.4 0.3 1 434 97 97 SER N N 119.584 0.2 1 435 98 98 HIS H H 8.774 0.03 1 436 98 98 HIS N N 125.656 0.2 1 437 101 101 GLU H H 8.66 0.03 1 438 101 101 GLU N N 122.592 0.2 1 439 102 102 VAL H H 8.773 0.03 1 440 102 102 VAL HA H 4.517 0.03 1 441 102 102 VAL C C 172.935 0.3 1 442 102 102 VAL CA C 59.14 0.3 1 443 102 102 VAL N N 126.884 0.2 1 444 103 103 LYS H H 8.948 0.03 1 445 103 103 LYS HA H 4.496 0.03 1 446 103 103 LYS C C 174.306 0.3 1 447 103 103 LYS CA C 52.666 0.3 1 448 103 103 LYS N N 129.431 0.2 1 449 104 104 GLY H H 9.104 0.03 1 450 104 104 GLY HA2 H 3.613 0.03 2 451 104 104 GLY HA3 H 3.613 0.03 2 452 104 104 GLY C C 171.53 0.3 1 453 104 104 GLY CA C 45.263 0.3 1 454 104 104 GLY N N 116.974 0.2 1 455 105 105 ASN H H 8.914 0.03 1 456 105 105 ASN HA H 4.959 0.03 1 457 105 105 ASN C C 171.043 0.3 1 458 105 105 ASN CA C 50.572 0.3 1 459 105 105 ASN N N 125.509 0.2 1 460 106 106 GLU H H 8.102 0.03 1 461 106 106 GLU HA H 5.56 0.03 1 462 106 106 GLU C C 171.343 0.3 1 463 106 106 GLU CA C 53.277 0.3 1 464 106 106 GLU N N 120.347 0.2 1 465 107 107 MET H H 8.788 0.03 1 466 107 107 MET HA H 5.13 0.03 1 467 107 107 MET C C 173.778 0.3 1 468 107 107 MET CA C 51.632 0.3 1 469 107 107 MET N N 123.819 0.2 1 470 108 108 VAL H H 8.974 0.03 1 471 108 108 VAL HA H 4.699 0.03 1 472 108 108 VAL CA C 59.134 0.3 1 473 108 108 VAL N N 126.784 0.2 1 474 109 109 GLU H H 9.243 0.03 1 475 109 109 GLU N N 127.815 0.2 1 476 110 110 THR H H 8.799 0.03 1 477 110 110 THR CA C 59.317 0.3 1 478 110 110 THR N N 120.02 0.2 1 479 111 111 ILE H H 9.501 0.03 1 480 111 111 ILE C C 171.416 0.3 1 481 111 111 ILE CA C 58.564 0.3 1 482 111 111 ILE N N 132.311 0.2 1 483 112 112 THR H H 9.296 0.03 1 484 112 112 THR HA H 5.638 0.03 1 485 112 112 THR C C 171.138 0.3 1 486 112 112 THR CA C 58.881 0.3 1 487 112 112 THR N N 123.203 0.2 1 488 113 113 PHE H H 9.078 0.03 1 489 113 113 PHE HA H 5.039 0.03 1 490 113 113 PHE C C 173.413 0.3 1 491 113 113 PHE CA C 55.668 0.3 1 492 113 113 PHE N N 126.117 0.2 1 493 114 114 GLY H H 8.49 0.03 1 494 114 114 GLY HA2 H 3.475 0.03 2 495 114 114 GLY HA3 H 3.475 0.03 2 496 114 114 GLY C C 172.92 0.3 1 497 114 114 GLY CA C 44.506 0.3 1 498 114 114 GLY N N 115.845 0.2 1 499 115 115 GLY H H 8.482 0.03 1 500 115 115 GLY HA2 H 3.558 0.03 2 501 115 115 GLY HA3 H 3.558 0.03 2 502 115 115 GLY C C 171.316 0.3 1 503 115 115 GLY CA C 42.528 0.3 1 504 115 115 GLY N N 105.727 0.2 1 505 116 116 VAL H H 8.018 0.03 1 506 116 116 VAL HA H 4.215 0.03 1 507 116 116 VAL C C 172.009 0.3 1 508 116 116 VAL CA C 59.952 0.3 1 509 116 116 VAL N N 123.893 0.2 1 510 117 117 THR H H 8.702 0.03 1 511 117 117 THR HA H 5.172 0.03 1 512 117 117 THR C C 171.068 0.3 1 513 117 117 THR CA C 59.884 0.3 1 514 117 117 THR N N 123.519 0.2 1 515 118 118 LEU H H 9.588 0.03 1 516 118 118 LEU HA H 4.772 0.03 1 517 118 118 LEU C C 172.262 0.3 1 518 118 118 LEU CA C 51.015 0.3 1 519 118 118 LEU N N 132.538 0.2 1 520 119 119 ILE H H 7.856 0.03 1 521 119 119 ILE HA H 5.164 0.03 1 522 119 119 ILE CA C 57.047 0.3 1 523 119 119 ILE N N 125.628 0.2 1 524 120 120 ARG H H 9.228 0.03 1 525 120 120 ARG HA H 5.2 0.03 1 526 120 120 ARG CA C 52.233 0.3 1 527 120 120 ARG N N 126.573 0.2 1 528 121 121 ARG H H 8.899 0.03 1 529 121 121 ARG HA H 5.28 0.03 1 530 121 121 ARG C C 172.228 0.3 1 531 121 121 ARG CA C 52.74 0.3 1 532 121 121 ARG N N 126.509 0.2 1 533 122 122 SER H H 9.305 0.03 1 534 122 122 SER HA H 5.595 0.03 1 535 122 122 SER C C 170.559 0.3 1 536 122 122 SER CA C 55.483 0.3 1 537 122 122 SER N N 117.876 0.2 1 538 123 123 LYS H H 8.35 0.03 1 539 123 123 LYS HA H 5.728 0.03 1 540 123 123 LYS C C 173.169 0.3 1 541 123 123 LYS CA C 51.6 0.3 1 542 123 123 LYS N N 118.553 0.2 1 543 124 124 ARG H H 8.284 0.03 1 544 124 124 ARG HA H 3.839 0.03 1 545 124 124 ARG C C 174.084 0.3 1 546 124 124 ARG CA C 54.694 0.3 1 547 124 124 ARG N N 125.842 0.2 1 548 125 125 VAL H H 8.32 0.03 1 549 125 125 VAL HA H 3.965 0.03 1 550 125 125 VAL C C 178.767 0.3 1 551 125 125 VAL CA C 61.403 0.3 1 552 125 125 VAL N N 129.753 0.2 1 stop_ save_