data_16310 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of the mutant cL-BABP T91C ; _BMRB_accession_number 16310 _BMRB_flat_file_name bmr16310.str _Entry_type original _Submission_date 2009-05-21 _Accession_date 2009-05-21 _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 Cogliati Clelia . . 2 Tomaselli Simona . . 3 Assfalg Michael . . 4 Pedo Massimo . . 5 Zetta Lucia . . 6 Molinari Henriette . . 7 Ragona Laura . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 364 "13C chemical shifts" 234 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-14 original author . stop_ _Original_release_date 2009-10-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disulfide bridge regulates ligand-binding site selectivity in liver bile acid-binding proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19754879 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cogliati Clelia . . 2 Tomaselli Simona . . 3 Assfalg Michael . . 4 Pedo Massimo . . 5 Zetta Lucia . . 6 Molinari Henriette . . 7 Ragona Laura . . 8 Ferranti Pasquale . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 276 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6011 _Page_last 6023 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'apo cL-BABP T91C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cL-BABP T91C' $cL-BABP_T91C 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_cL-BABP_T91C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cL-BABP_T91C _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVCKSEKFSHEQ 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 CYS 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 2015-02-05 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 99.20 99.20 8.08e-85 BMRB 15854 Gd(III)-chelate 100.00 125 99.20 99.20 8.08e-85 BMRB 16309 holo_T91C 100.00 125 100.00 100.00 3.92e-86 BMRB 16458 cL-BABP 100.00 125 99.20 99.20 8.08e-85 BMRB 17767 cl_BABP 100.00 125 100.00 100.00 3.92e-86 PDB 1MVG "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" 100.00 125 99.20 99.20 8.08e-85 PDB 1TVQ "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" 100.00 125 99.20 99.20 8.08e-85 PDB 1TW4 "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" 100.00 125 99.20 99.20 8.08e-85 PDB 1ZRY "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" 100.00 125 99.20 99.20 8.08e-85 PDB 2JN3 "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" 100.00 125 99.20 99.20 8.08e-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 99.20 99.20 8.08e-85 PDB 2LFO "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" 100.00 125 100.00 100.00 3.92e-86 GB AAK58094 "liver basic fatty acid binding protein [Gallus gallus]" 100.00 126 100.00 100.00 3.60e-86 GB ADE59142 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 4.33e-86 GB ADE59143 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 GB ADE59144 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 GB ADE59145 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 PRF 2106165A "fatty acid-binding protein [Gallus gallus]" 100.00 125 99.20 99.20 8.08e-85 REF NP_989965 "fatty acid-binding protein, liver [Gallus gallus]" 100.00 126 100.00 100.00 3.60e-86 REF XP_003212677 "PREDICTED: fatty acid-binding protein, liver [Meleagris gallopavo]" 100.00 126 97.60 99.20 3.34e-84 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 99.20 99.20 7.17e-85 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_T91C 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_T91C 'recombinant technology' . Escherichia coli . PET 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_T91C 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 600 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _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_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . 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 TSP C 13 'methyl carbons' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methyl carbons' ppm 0 internal direct . . . 1.0 TSP N 15 'methyl carbons' ppm 0 internal 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' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cL-BABP T91C' _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 CA C 51.500 0.15 1 2 1 1 ALA CB C 19.900 0.15 1 3 2 2 PHE H H 8.398 0.03 1 4 2 2 PHE CA C 58.520 0.15 1 5 2 2 PHE CB C 38.220 0.15 1 6 2 2 PHE N N 113.000 0.30 1 7 3 3 SER H H 8.000 0.03 1 8 3 3 SER HA H 4.405 0.03 1 9 3 3 SER HB2 H 4.011 0.03 1 10 3 3 SER HB3 H 4.011 0.03 1 11 3 3 SER CA C 57.730 0.15 1 12 3 3 SER CB C 61.590 0.15 1 13 3 3 SER N N 111.188 0.30 1 14 4 4 GLY H H 9.058 0.03 1 15 4 4 GLY HA2 H 3.834 0.03 1 16 4 4 GLY HA3 H 4.109 0.03 1 17 4 4 GLY CA C 41.850 0.15 1 18 4 4 GLY N N 111.375 0.30 1 19 5 5 THR H H 8.362 0.03 1 20 5 5 THR HA H 4.845 0.03 1 21 5 5 THR HB H 3.873 0.03 1 22 5 5 THR HG2 H 1.136 0.03 1 23 5 5 THR CA C 60.370 0.15 1 24 5 5 THR CB C 66.900 0.15 1 25 5 5 THR N N 117.680 0.30 1 26 6 6 TRP H H 9.502 0.03 1 27 6 6 TRP HA H 5.012 0.03 1 28 6 6 TRP HB2 H 3.213 0.03 1 29 6 6 TRP HB3 H 3.213 0.03 1 30 6 6 TRP HE1 H 9.487 0.03 1 31 6 6 TRP CA C 52.840 0.15 1 32 6 6 TRP CB C 28.330 0.15 1 33 6 6 TRP N N 127.667 0.30 1 34 6 6 TRP NE1 N 126.186 0.30 1 35 7 7 GLN H H 9.400 0.03 1 36 7 7 GLN CA C 51.350 0.15 1 37 7 7 GLN CB C 28.600 0.15 1 38 7 7 GLN N N 123.500 0.30 1 39 8 8 VAL H H 8.314 0.03 1 40 8 8 VAL CA C 60.960 0.15 1 41 8 8 VAL CB C 29.130 0.15 1 42 8 8 VAL N N 131.320 0.30 1 43 9 9 TYR H H 9.518 0.03 1 44 9 9 TYR CA C 54.133 0.15 1 45 9 9 TYR CB C 38.030 0.15 1 46 9 9 TYR N N 124.010 0.30 1 47 10 10 ALA H H 7.366 0.03 1 48 10 10 ALA HA H 4.713 0.03 1 49 10 10 ALA HB H 1.234 0.03 1 50 10 10 ALA CA C 49.350 0.15 1 51 10 10 ALA CB C 19.860 0.15 1 52 10 10 ALA N N 125.758 0.30 1 53 11 11 GLN H H 8.924 0.03 1 54 11 11 GLN CA C 52.200 0.15 1 55 11 11 GLN CB C 28.700 0.15 1 56 11 11 GLN N N 120.407 0.30 1 57 12 12 GLU H H 9.272 0.03 1 58 12 12 GLU HA H 4.497 0.03 1 59 12 12 GLU HB2 H 2.232 0.03 1 60 12 12 GLU HB3 H 2.232 0.03 1 61 12 12 GLU HG2 H 1.989 0.03 1 62 12 12 GLU HG3 H 1.989 0.03 1 63 12 12 GLU CA C 53.810 0.15 1 64 12 12 GLU CB C 28.605 0.15 1 65 12 12 GLU N N 124.854 0.30 1 66 13 13 ASN H H 9.230 0.03 1 67 13 13 ASN CA C 51.580 0.15 1 68 13 13 ASN CB C 35.380 0.15 1 69 13 13 ASN N N 118.450 0.30 1 70 14 14 TYR H H 7.888 0.03 1 71 14 14 TYR HA H 4.549 0.03 1 72 14 14 TYR HB2 H 3.158 0.03 1 73 14 14 TYR HB3 H 3.158 0.03 1 74 14 14 TYR CA C 56.612 0.15 1 75 14 14 TYR CB C 36.400 0.15 1 76 14 14 TYR N N 118.012 0.30 1 77 15 15 GLU H H 8.986 0.03 1 78 15 15 GLU HA H 3.624 0.03 1 79 15 15 GLU HB2 H 2.212 0.03 2 80 15 15 GLU HB3 H 2.055 0.03 2 81 15 15 GLU CA C 58.650 0.15 1 82 15 15 GLU CB C 26.520 0.15 1 83 15 15 GLU N N 118.000 0.30 1 84 16 16 GLU H H 8.676 0.03 1 85 16 16 GLU HA H 3.913 0.03 1 86 16 16 GLU HB2 H 2.442 0.03 2 87 16 16 GLU HB3 H 2.063 0.03 2 88 16 16 GLU CA C 57.502 0.15 1 89 16 16 GLU CB C 26.160 0.15 1 90 16 16 GLU N N 118.018 0.30 1 91 17 17 PHE H H 8.232 0.03 1 92 17 17 PHE HA H 4.077 0.03 1 93 17 17 PHE HB2 H 3.486 0.03 1 94 17 17 PHE HB3 H 3.486 0.03 1 95 17 17 PHE CA C 59.920 0.15 1 96 17 17 PHE CB C 37.830 0.15 1 97 17 17 PHE N N 123.395 0.30 1 98 18 18 LEU H H 8.533 0.03 1 99 18 18 LEU HA H 3.742 0.03 1 100 18 18 LEU HB2 H 1.805 0.03 1 101 18 18 LEU HB3 H 1.805 0.03 1 102 18 18 LEU CA C 55.540 0.15 1 103 18 18 LEU CB C 39.300 0.15 1 104 18 18 LEU N N 117.893 0.30 1 105 19 19 LYS H H 7.960 0.03 1 106 19 19 LYS HA H 4.011 0.03 1 107 19 19 LYS HB2 H 1.438 0.03 2 108 19 19 LYS HB3 H 1.831 0.03 2 109 19 19 LYS CA C 57.100 0.15 1 110 19 19 LYS CB C 29.680 0.15 1 111 19 19 LYS N N 117.281 0.30 1 112 20 20 ALA H H 8.001 0.03 1 113 20 20 ALA CA C 52.430 0.15 1 114 20 20 ALA CB C 15.300 0.15 1 115 20 20 ALA N N 125.715 0.30 1 116 21 21 LEU H H 7.303 0.03 1 117 21 21 LEU HA H 3.762 0.03 1 118 21 21 LEU HB2 H 1.247 0.03 2 119 21 21 LEU HB3 H 1.668 0.03 2 120 21 21 LEU CA C 52.700 0.15 1 121 21 21 LEU CB C 39.790 0.15 1 122 21 21 LEU N N 116.873 0.30 1 123 22 22 ALA H H 8.000 0.03 1 124 22 22 ALA HA H 4.011 0.03 1 125 22 22 ALA HB H 1.425 0.03 1 126 22 22 ALA CA C 50.120 0.15 1 127 22 22 ALA CB C 13.490 0.15 1 128 22 22 ALA N N 118.259 0.30 1 129 23 23 LEU H H 7.135 0.03 1 130 23 23 LEU HA H 4.471 0.03 1 131 23 23 LEU HB2 H 1.326 0.03 1 132 23 23 LEU HB3 H 1.326 0.03 1 133 23 23 LEU CA C 51.103 0.15 1 134 23 23 LEU CB C 39.226 0.15 1 135 23 23 LEU N N 120.015 0.30 1 136 24 24 PRO CA C 60.028 0.15 1 137 24 24 PRO CB C 30.070 0.15 1 138 25 25 GLU H H 8.835 0.03 1 139 25 25 GLU CA C 57.700 0.15 1 140 25 25 GLU CB C 27.270 0.15 1 141 25 25 GLU N N 122.300 0.30 1 142 26 26 ASP H H 8.922 0.03 1 143 26 26 ASP HA H 4.326 0.03 1 144 26 26 ASP HB2 H 2.606 0.03 1 145 26 26 ASP HB3 H 2.606 0.03 1 146 26 26 ASP CA C 54.400 0.15 1 147 26 26 ASP CB C 36.980 0.15 1 148 26 26 ASP N N 116.885 0.30 1 149 27 27 LEU H H 7.282 0.03 1 150 27 27 LEU HA H 4.260 0.03 1 151 27 27 LEU HB2 H 1.694 0.03 1 152 27 27 LEU HB3 H 1.694 0.03 1 153 27 27 LEU HD1 H 0.913 0.03 1 154 27 27 LEU HD2 H 0.913 0.03 1 155 27 27 LEU CA C 54.500 0.15 1 156 27 27 LEU CB C 39.200 0.15 1 157 27 27 LEU N N 120.495 0.30 1 158 28 28 ILE H H 7.892 0.03 1 159 28 28 ILE HA H 3.384 0.03 1 160 28 28 ILE HB H 1.921 0.03 1 161 28 28 ILE HG2 H 0.870 0.03 1 162 28 28 ILE CA C 63.850 0.15 1 163 28 28 ILE CB C 35.020 0.15 1 164 28 28 ILE N N 121.486 0.30 1 165 29 29 LYS H H 7.850 0.03 1 166 29 29 LYS CA C 57.102 0.15 1 167 29 29 LYS CB C 29.800 0.15 1 168 29 29 LYS N N 117.700 0.30 1 169 30 30 MET H H 7.247 0.03 1 170 30 30 MET CA C 54.880 0.15 1 171 30 30 MET CB C 30.758 0.15 1 172 30 30 MET N N 115.290 0.30 1 173 31 31 ALA H H 8.057 0.03 1 174 31 31 ALA HA H 4.316 0.03 1 175 31 31 ALA HB H 1.409 0.03 1 176 31 31 ALA CA C 51.340 0.15 1 177 31 31 ALA CB C 16.950 0.15 1 178 31 31 ALA N N 121.135 0.30 1 179 32 32 ARG H H 7.970 0.03 1 180 32 32 ARG CA C 56.800 0.15 1 181 32 32 ARG CB C 27.230 0.15 1 182 32 32 ARG N N 115.930 0.30 1 183 33 33 ASP H H 8.005 0.03 1 184 33 33 ASP HA H 4.950 0.03 1 185 33 33 ASP HB2 H 2.954 0.03 1 186 33 33 ASP HB3 H 2.954 0.03 1 187 33 33 ASP CA C 52.100 0.15 1 188 33 33 ASP CB C 39.280 0.15 1 189 33 33 ASP N N 117.270 0.30 1 190 34 34 ILE H H 7.626 0.03 1 191 34 34 ILE HA H 4.172 0.03 1 192 34 34 ILE HB H 2.085 0.03 1 193 34 34 ILE HD1 H 0.956 0.03 1 194 34 34 ILE CA C 58.440 0.15 1 195 34 34 ILE CB C 35.700 0.15 1 196 34 34 ILE N N 121.135 0.30 1 197 35 35 LYS H H 8.760 0.03 1 198 35 35 LYS HA H 4.802 0.03 1 199 35 35 LYS HB2 H 1.638 0.03 1 200 35 35 LYS HB3 H 1.638 0.03 1 201 35 35 LYS CA C 50.520 0.15 1 202 35 35 LYS CB C 30.053 0.15 1 203 35 35 LYS N N 129.100 0.30 1 204 36 36 PRO CA C 60.170 0.15 1 205 36 36 PRO CB C 30.595 0.15 1 206 37 37 ILE H H 8.099 0.03 1 207 37 37 ILE HA H 4.930 0.03 1 208 37 37 ILE HB H 1.734 0.03 1 209 37 37 ILE HG12 H 0.935 0.03 1 210 37 37 ILE HG13 H 1.176 0.03 1 211 37 37 ILE CA C 57.887 0.15 1 212 37 37 ILE CB C 37.970 0.15 1 213 37 37 ILE N N 118.478 0.30 1 214 38 38 VAL H H 9.600 0.03 1 215 38 38 VAL HA H 5.104 0.03 1 216 38 38 VAL HB H 2.078 0.03 1 217 38 38 VAL HG1 H 0.851 0.03 1 218 38 38 VAL HG2 H 0.851 0.03 1 219 38 38 VAL CA C 58.500 0.15 1 220 38 38 VAL CB C 32.130 0.15 1 221 38 38 VAL N N 128.891 0.30 1 222 39 39 GLU H H 9.637 0.03 1 223 39 39 GLU HA H 5.132 0.03 1 224 39 39 GLU HB2 H 2.242 0.03 2 225 39 39 GLU HB3 H 2.078 0.03 2 226 39 39 GLU CA C 52.250 0.15 1 227 39 39 GLU CB C 29.820 0.15 1 228 39 39 GLU N N 128.241 0.30 1 229 40 40 ILE H H 9.573 0.03 1 230 40 40 ILE HA H 5.186 0.03 1 231 40 40 ILE HB H 2.449 0.03 1 232 40 40 ILE HG12 H 0.913 0.03 1 233 40 40 ILE CA C 58.616 0.15 1 234 40 40 ILE CB C 37.566 0.15 1 235 40 40 ILE N N 125.505 0.30 1 236 41 41 GLN H H 9.237 0.03 1 237 41 41 GLN HA H 4.736 0.03 1 238 41 41 GLN HB2 H 1.973 0.03 1 239 41 41 GLN HB3 H 1.973 0.03 1 240 41 41 GLN HG2 H 2.288 0.03 1 241 41 41 GLN HG3 H 2.288 0.03 1 242 41 41 GLN CA C 52.418 0.15 1 243 41 41 GLN CB C 29.153 0.15 1 244 41 41 GLN N N 127.695 0.30 1 245 42 42 GLN H H 8.311 0.03 1 246 42 42 GLN HA H 4.480 0.03 1 247 42 42 GLN HB2 H 1.763 0.03 1 248 42 42 GLN HB3 H 1.763 0.03 1 249 42 42 GLN HG2 H 1.067 0.03 1 250 42 42 GLN HG3 H 1.067 0.03 1 251 42 42 GLN CA C 51.708 0.15 1 252 42 42 GLN CB C 27.877 0.15 1 253 42 42 GLN N N 125.536 0.30 1 254 43 43 LYS H H 8.814 0.03 1 255 43 43 LYS HA H 4.398 0.03 1 256 43 43 LYS HB2 H 1.654 0.03 1 257 43 43 LYS HB3 H 1.654 0.03 1 258 43 43 LYS HE2 H 2.921 0.03 1 259 43 43 LYS HE3 H 2.921 0.03 1 260 43 43 LYS HG2 H 1.287 0.03 1 261 43 43 LYS HG3 H 1.287 0.03 1 262 43 43 LYS CA C 52.854 0.15 1 263 43 43 LYS CB C 30.794 0.15 1 264 43 43 LYS N N 130.166 0.30 1 265 44 44 GLY H H 8.940 0.03 1 266 44 44 GLY CA C 45.011 0.15 1 267 44 44 GLY N N 117.303 0.30 1 268 45 45 ASP H H 8.850 0.03 1 269 45 45 ASP HA H 4.818 0.03 1 270 45 45 ASP HB2 H 2.652 0.03 2 271 45 45 ASP HB3 H 3.112 0.03 2 272 45 45 ASP CA C 52.079 0.15 1 273 45 45 ASP CB C 38.917 0.15 1 274 45 45 ASP N N 127.500 0.30 1 275 46 46 ASP H H 8.011 0.03 1 276 46 46 ASP HA H 5.281 0.03 1 277 46 46 ASP HB2 H 2.730 0.03 2 278 46 46 ASP HB3 H 2.889 0.03 2 279 46 46 ASP CA C 51.740 0.15 1 280 46 46 ASP CB C 39.330 0.15 1 281 46 46 ASP N N 119.870 0.30 1 282 47 47 PHE H H 9.276 0.03 1 283 47 47 PHE HA H 5.084 0.03 1 284 47 47 PHE CA C 54.230 0.15 1 285 47 47 PHE CB C 41.170 0.15 1 286 47 47 PHE N N 121.399 0.30 1 287 48 48 VAL H H 8.566 0.03 1 288 48 48 VAL HA H 4.518 0.03 1 289 48 48 VAL HB H 1.880 0.03 1 290 48 48 VAL HG1 H 0.867 0.03 1 291 48 48 VAL HG2 H 0.867 0.03 1 292 48 48 VAL CA C 60.272 0.15 1 293 48 48 VAL CB C 31.910 0.15 1 294 48 48 VAL N N 121.664 0.30 1 295 49 49 VAL H H 9.315 0.03 1 296 49 49 VAL HA H 5.077 0.03 1 297 49 49 VAL HB H 2.103 0.03 1 298 49 49 VAL HG1 H 0.987 0.03 1 299 49 49 VAL HG2 H 0.987 0.03 1 300 49 49 VAL CA C 59.020 0.15 1 301 49 49 VAL CB C 31.941 0.15 1 302 49 49 VAL N N 128.042 0.30 1 303 50 50 THR H H 9.741 0.03 1 304 50 50 THR HA H 5.406 0.03 1 305 50 50 THR HB H 4.111 0.03 1 306 50 50 THR HG2 H 1.152 0.03 1 307 50 50 THR CA C 59.148 0.15 1 308 50 50 THR CB C 68.330 0.15 1 309 50 50 THR N N 127.771 0.30 1 310 51 51 SER H H 9.375 0.03 1 311 51 51 SER HA H 5.406 0.03 1 312 51 51 SER HB2 H 3.826 0.03 1 313 51 51 SER HB3 H 3.826 0.03 1 314 51 51 SER CA C 54.604 0.15 1 315 51 51 SER CB C 62.120 0.15 1 316 51 51 SER N N 122.729 0.30 1 317 52 52 LYS H H 9.639 0.03 1 318 52 52 LYS CA C 53.963 0.15 1 319 52 52 LYS CB C 33.330 0.15 1 320 52 52 LYS N N 126.067 0.30 1 321 53 53 THR H H 8.525 0.03 1 322 53 53 THR CA C 56.700 0.15 1 323 53 53 THR CB C 67.108 0.15 1 324 53 53 THR N N 115.980 0.30 1 325 54 54 PRO CA C 63.196 0.15 1 326 54 54 PRO CB C 29.576 0.15 1 327 55 55 ARG H H 7.973 0.03 1 328 55 55 ARG HA H 4.416 0.03 1 329 55 55 ARG HB2 H 1.660 0.03 1 330 55 55 ARG HB3 H 1.660 0.03 1 331 55 55 ARG HD2 H 3.206 0.03 1 332 55 55 ARG HD3 H 3.206 0.03 1 333 55 55 ARG CA C 53.759 0.15 1 334 55 55 ARG CB C 29.393 0.15 1 335 55 55 ARG N N 111.487 0.30 1 336 56 56 GLN H H 7.605 0.03 1 337 56 56 GLN HA H 4.715 0.03 1 338 56 56 GLN HB2 H 1.945 0.03 1 339 56 56 GLN HB3 H 1.945 0.03 1 340 56 56 GLN HG2 H 2.175 0.03 1 341 56 56 GLN HG3 H 2.175 0.03 1 342 56 56 GLN CA C 52.510 0.15 1 343 56 56 GLN CB C 29.869 0.15 1 344 56 56 GLN N N 117.772 0.30 1 345 57 57 THR H H 8.698 0.03 1 346 57 57 THR CA C 59.895 0.15 1 347 57 57 THR CB C 68.363 0.15 1 348 57 57 THR N N 123.265 0.30 1 349 58 58 VAL H H 8.889 0.03 1 350 58 58 VAL HA H 4.434 0.03 1 351 58 58 VAL HB H 2.007 0.03 1 352 58 58 VAL HG1 H 0.889 0.03 1 353 58 58 VAL HG2 H 0.889 0.03 1 354 58 58 VAL CA C 59.287 0.15 1 355 58 58 VAL CB C 32.648 0.15 1 356 58 58 VAL N N 127.016 0.30 1 357 59 59 THR H H 8.965 0.03 1 358 59 59 THR HA H 5.232 0.03 1 359 59 59 THR HB H 4.374 0.03 1 360 59 59 THR HG2 H 1.123 0.03 1 361 59 59 THR CA C 59.310 0.15 1 362 59 59 THR CB C 68.202 0.15 1 363 59 59 THR N N 125.520 0.30 1 364 60 60 ASN H H 9.240 0.03 1 365 60 60 ASN CA C 50.139 0.15 1 366 60 60 ASN CB C 40.688 0.15 1 367 60 60 ASN N N 125.304 0.30 1 368 61 61 SER H H 8.810 0.03 1 369 61 61 SER HA H 5.358 0.03 1 370 61 61 SER HB2 H 3.876 0.03 1 371 61 61 SER HB3 H 3.876 0.03 1 372 61 61 SER CA C 54.430 0.15 1 373 61 61 SER CB C 62.690 0.15 1 374 61 61 SER N N 116.880 0.30 1 375 62 62 PHE H H 8.342 0.03 1 376 62 62 PHE HA H 5.028 0.03 1 377 62 62 PHE HB2 H 3.876 0.03 1 378 62 62 PHE HB3 H 3.876 0.03 1 379 62 62 PHE CA C 53.974 0.15 1 380 62 62 PHE CB C 38.079 0.15 1 381 62 62 PHE N N 118.996 0.30 1 382 63 63 THR H H 9.231 0.03 1 383 63 63 THR HA H 5.508 0.03 1 384 63 63 THR HB H 3.693 0.03 1 385 63 63 THR HG2 H 1.443 0.03 1 386 63 63 THR CA C 58.730 0.15 1 387 63 63 THR CB C 69.910 0.15 1 388 63 63 THR N N 119.010 0.30 1 389 64 64 LEU H H 9.068 0.03 1 390 64 64 LEU CA C 54.321 0.15 1 391 64 64 LEU CB C 39.261 0.15 1 392 64 64 LEU N N 125.008 0.30 1 393 65 65 GLY H H 8.740 0.03 1 394 65 65 GLY HA2 H 3.530 0.03 2 395 65 65 GLY HA3 H 4.168 0.03 2 396 65 65 GLY CA C 43.214 0.15 1 397 65 65 GLY N N 108.500 0.30 1 398 66 66 LYS H H 7.902 0.03 1 399 66 66 LYS HA H 4.794 0.03 1 400 66 66 LYS HB2 H 1.941 0.03 1 401 66 66 LYS HB3 H 1.941 0.03 1 402 66 66 LYS HE2 H 3.066 0.03 1 403 66 66 LYS HE3 H 3.066 0.03 1 404 66 66 LYS HG2 H 1.425 0.03 1 405 66 66 LYS HG3 H 1.425 0.03 1 406 66 66 LYS CA C 51.857 0.15 1 407 66 66 LYS CB C 32.464 0.15 1 408 66 66 LYS N N 119.929 0.30 1 409 67 67 GLU H H 8.687 0.03 1 410 67 67 GLU HA H 4.333 0.03 1 411 67 67 GLU HB2 H 2.020 0.03 1 412 67 67 GLU HB3 H 2.020 0.03 1 413 67 67 GLU CA C 55.819 0.15 1 414 67 67 GLU CB C 28.252 0.15 1 415 67 67 GLU N N 125.100 0.30 1 416 68 68 ALA H H 9.173 0.03 1 417 68 68 ALA HB H 1.540 0.03 1 418 68 68 ALA CA C 48.623 0.15 1 419 68 68 ALA CB C 20.366 0.15 1 420 68 68 ALA N N 130.538 0.30 1 421 69 69 ASP H H 8.256 0.03 1 422 69 69 ASP HA H 5.104 0.03 1 423 69 69 ASP HB2 H 2.576 0.03 1 424 69 69 ASP CA C 51.124 0.15 1 425 69 69 ASP CB C 39.554 0.15 1 426 69 69 ASP N N 119.675 0.30 1 427 70 70 ILE H H 8.986 0.03 1 428 70 70 ILE HA H 4.374 0.03 1 429 70 70 ILE HB H 1.702 0.03 1 430 70 70 ILE HG2 H 0.593 0.03 1 431 70 70 ILE CA C 55.935 0.15 1 432 70 70 ILE CB C 37.079 0.15 1 433 70 70 ILE N N 125.310 0.30 1 434 71 71 THR H H 9.126 0.03 1 435 71 71 THR HA H 5.060 0.03 1 436 71 71 THR HB H 3.919 0.03 1 437 71 71 THR HG2 H 1.247 0.03 1 438 71 71 THR CA C 59.513 0.15 1 439 71 71 THR CB C 67.117 0.15 1 440 71 71 THR N N 122.443 0.30 1 441 73 73 MET CA C 56.268 0.15 1 442 73 73 MET CB C 30.467 0.15 1 443 74 74 ASP H H 8.190 0.03 1 444 74 74 ASP HA H 4.534 0.03 1 445 74 74 ASP HB2 H 2.677 0.03 1 446 74 74 ASP HB3 H 2.677 0.03 1 447 74 74 ASP CA C 50.830 0.15 1 448 74 74 ASP CB C 38.560 0.15 1 449 74 74 ASP N N 114.500 0.30 1 450 75 75 GLY H H 8.060 0.03 1 451 75 75 GLY HA2 H 3.535 0.03 2 452 75 75 GLY HA3 H 4.171 0.03 2 453 75 75 GLY CA C 43.149 0.15 1 454 75 75 GLY N N 107.730 0.30 1 455 76 76 LYS H H 7.415 0.03 1 456 76 76 LYS CA C 52.948 0.15 1 457 76 76 LYS CB C 30.235 0.15 1 458 76 76 LYS N N 121.290 0.30 1 459 78 78 LEU CA C 51.410 0.15 1 460 78 78 LEU CB C 42.140 0.15 1 461 79 79 LYS H H 8.120 0.03 1 462 79 79 LYS CA C 52.240 0.15 1 463 79 79 LYS CB C 32.700 0.15 1 464 79 79 LYS N N 120.210 0.30 1 465 80 80 CYS H H 8.690 0.03 1 466 80 80 CYS CA C 52.260 0.15 1 467 80 80 CYS CB C 43.080 0.15 1 468 80 80 CYS N N 116.835 0.30 1 469 81 81 THR H H 8.780 0.03 1 470 81 81 THR CA C 60.329 0.15 1 471 81 81 THR CB C 66.490 0.15 1 472 81 81 THR N N 119.140 0.30 1 473 82 82 VAL H H 8.677 0.03 1 474 82 82 VAL CA C 59.257 0.15 1 475 82 82 VAL CB C 29.379 0.15 1 476 82 82 VAL N N 131.257 0.30 1 477 83 83 HIS H H 8.616 0.03 1 478 83 83 HIS HA H 4.995 0.03 1 479 83 83 HIS HB2 H 2.956 0.03 1 480 83 83 HIS HB3 H 2.956 0.03 1 481 83 83 HIS CA C 52.714 0.15 1 482 83 83 HIS CB C 31.120 0.15 1 483 83 83 HIS N N 123.734 0.30 1 484 84 84 LEU H H 9.093 0.03 1 485 84 84 LEU CA C 51.373 0.15 1 486 84 84 LEU N N 123.973 0.30 1 487 84 84 LEU CB C 41.973 0.15 1 488 85 85 ALA H H 9.029 0.03 1 489 85 85 ALA HA H 4.665 0.03 1 490 85 85 ALA HB H 1.341 0.03 1 491 85 85 ALA CA C 49.017 0.15 1 492 85 85 ALA CB C 18.431 0.15 1 493 85 85 ALA N N 128.700 0.30 1 494 86 86 ASN CA C 51.670 0.15 1 495 86 86 ASN CB C 35.100 0.15 1 496 87 87 GLY H H 8.573 0.03 1 497 87 87 GLY HA2 H 3.683 0.03 2 498 87 87 GLY HA3 H 4.276 0.03 2 499 87 87 GLY CA C 43.230 0.15 1 500 87 87 GLY N N 103.301 0.30 1 501 88 88 LYS H H 7.869 0.03 1 502 88 88 LYS HA H 5.036 0.03 1 503 88 88 LYS HB2 H 1.815 0.03 1 504 88 88 LYS HB3 H 1.815 0.03 1 505 88 88 LYS HD2 H 1.613 0.03 1 506 88 88 LYS HD3 H 1.613 0.03 1 507 88 88 LYS HE2 H 2.884 0.03 1 508 88 88 LYS HE3 H 2.884 0.03 1 509 88 88 LYS HG2 H 1.211 0.03 1 510 88 88 LYS HG3 H 1.211 0.03 1 511 88 88 LYS CA C 52.700 0.15 1 512 88 88 LYS CB C 31.800 0.15 1 513 88 88 LYS N N 120.319 0.30 1 514 89 89 LEU CA C 52.640 0.15 1 515 89 89 LEU CB C 42.360 0.15 1 516 90 90 VAL H H 9.210 0.03 1 517 90 90 VAL CA C 52.640 0.15 1 518 90 90 VAL CB C 31.890 0.15 1 519 90 90 VAL N N 127.600 0.30 1 520 91 91 CYS H H 8.505 0.03 1 521 91 91 CYS CA C 51.680 0.15 1 522 91 91 CYS CB C 41.208 0.15 1 523 91 91 CYS N N 125.500 0.30 1 524 92 92 LYS H H 8.860 0.03 1 525 92 92 LYS CA C 53.090 0.15 1 526 92 92 LYS CB C 33.670 0.15 1 527 92 92 LYS N N 123.900 0.30 1 528 93 93 SER H H 9.195 0.03 1 529 93 93 SER CA C 54.205 0.15 1 530 93 93 SER CB C 63.800 0.15 1 531 93 93 SER N N 121.269 0.30 1 532 94 94 GLU H H 8.990 0.03 1 533 94 94 GLU N N 120.700 0.30 1 534 96 96 PHE CA C 54.300 0.15 1 535 96 96 PHE CB C 41.600 0.15 1 536 97 97 SER H H 8.120 0.03 1 537 97 97 SER CA C 58.760 0.15 1 538 97 97 SER CB C 63.037 0.15 1 539 97 97 SER N N 119.144 0.30 1 540 98 98 HIS H H 8.001 0.03 1 541 98 98 HIS CA C 60.600 0.15 1 542 98 98 HIS CB C 29.900 0.15 1 543 98 98 HIS N N 123.900 0.30 1 544 99 99 GLU H H 8.250 0.03 1 545 99 99 GLU CA C 58.400 0.15 1 546 99 99 GLU CB C 36.400 0.15 1 547 99 99 GLU N N 121.800 0.30 1 548 100 100 GLN H H 8.400 0.03 1 549 100 100 GLN CA C 51.500 0.15 1 550 100 100 GLN CB C 30.000 0.15 1 551 100 100 GLN N N 127.600 0.30 1 552 101 101 GLU H H 8.660 0.03 1 553 101 101 GLU CA C 52.320 0.15 1 554 101 101 GLU CB C 31.870 0.15 1 555 101 101 GLU N N 123.727 0.30 1 556 102 102 VAL H H 8.700 0.03 1 557 102 102 VAL HA H 4.347 0.03 1 558 102 102 VAL HG1 H 0.425 0.03 1 559 102 102 VAL HG2 H 0.809 0.03 1 560 102 102 VAL CA C 59.165 0.15 1 561 102 102 VAL CB C 31.344 0.15 1 562 102 102 VAL N N 126.502 0.30 1 563 103 103 LYS H H 8.950 0.03 1 564 103 103 LYS HA H 4.547 0.03 1 565 103 103 LYS HB2 H 1.742 0.03 1 566 103 103 LYS HB3 H 1.742 0.03 1 567 103 103 LYS HE2 H 2.912 0.03 1 568 103 103 LYS HE3 H 2.912 0.03 1 569 103 103 LYS HG2 H 1.347 0.03 1 570 103 103 LYS HG3 H 1.347 0.03 1 571 103 103 LYS CA C 52.660 0.15 1 572 103 103 LYS CB C 31.140 0.15 1 573 103 103 LYS N N 129.257 0.30 1 574 104 104 GLY H H 9.113 0.03 1 575 104 104 GLY CA C 45.150 0.15 1 576 104 104 GLY N N 116.741 0.30 1 577 105 105 ASN H H 8.970 0.03 1 578 105 105 ASN CA C 50.680 0.15 1 579 105 105 ASN CB C 36.450 0.15 1 580 105 105 ASN N N 125.500 0.30 1 581 106 106 GLU H H 8.095 0.03 1 582 106 106 GLU HA H 5.602 0.03 1 583 106 106 GLU HB2 H 2.143 0.03 1 584 106 106 GLU HB3 H 2.143 0.03 1 585 106 106 GLU HG2 H 2.458 0.03 1 586 106 106 GLU HG3 H 2.458 0.03 1 587 106 106 GLU CA C 53.180 0.15 1 588 106 106 GLU CB C 30.940 0.15 1 589 106 106 GLU N N 120.345 0.30 1 590 107 107 MET H H 8.811 0.03 1 591 107 107 MET CA C 51.648 0.15 1 592 107 107 MET CB C 32.730 0.15 1 593 107 107 MET N N 123.770 0.30 1 594 108 108 VAL H H 8.951 0.03 1 595 108 108 VAL HA H 4.777 0.03 1 596 108 108 VAL HB H 2.143 0.03 1 597 108 108 VAL HG1 H 0.879 0.03 1 598 108 108 VAL HG2 H 0.879 0.03 1 599 108 108 VAL CA C 59.100 0.15 1 600 108 108 VAL CB C 31.872 0.15 1 601 108 108 VAL N N 126.500 0.30 1 602 109 109 GLU H H 9.250 0.03 1 603 109 109 GLU HA H 5.497 0.03 1 604 109 109 GLU HB2 H 1.997 0.03 1 605 109 109 GLU HB3 H 1.997 0.03 1 606 109 109 GLU HG2 H 2.302 0.03 1 607 109 109 GLU HG3 H 2.302 0.03 1 608 109 109 GLU CA C 51.300 0.15 1 609 109 109 GLU CB C 31.800 0.15 1 610 109 109 GLU N N 128.700 0.30 1 611 110 110 THR H H 8.747 0.03 1 612 110 110 THR HA H 4.805 0.03 1 613 110 110 THR HB H 3.855 0.03 1 614 110 110 THR HG2 H 0.956 0.03 1 615 110 110 THR CA C 59.400 0.15 1 616 110 110 THR CB C 66.900 0.15 1 617 110 110 THR N N 120.135 0.30 1 618 111 111 ILE H H 9.437 0.03 1 619 111 111 ILE HA H 4.982 0.03 1 620 111 111 ILE HB H 1.341 0.03 1 621 111 111 ILE HG12 H 0.848 0.03 1 622 111 111 ILE CA C 58.130 0.15 1 623 111 111 ILE CB C 37.470 0.15 1 624 111 111 ILE N N 132.249 0.30 1 625 112 112 THR H H 9.287 0.03 1 626 112 112 THR HA H 5.699 0.03 1 627 112 112 THR HB H 3.826 0.03 1 628 112 112 THR HG2 H 1.053 0.03 1 629 112 112 THR CA C 58.462 0.15 1 630 112 112 THR CB C 68.429 0.15 1 631 112 112 THR N N 122.729 0.30 1 632 113 113 PHE H H 9.036 0.03 1 633 113 113 PHE HA H 5.035 0.03 1 634 113 113 PHE HB2 H 2.782 0.03 2 635 113 113 PHE HB3 H 3.211 0.03 2 636 113 113 PHE CA C 55.319 0.15 1 637 113 113 PHE CB C 40.487 0.15 1 638 113 113 PHE N N 125.263 0.30 1 639 114 114 GLY H H 8.455 0.03 1 640 114 114 GLY HA2 H 3.537 0.03 1 641 114 114 GLY HA3 H 3.537 0.03 1 642 114 114 GLY CA C 44.442 0.15 1 643 114 114 GLY N N 115.822 0.30 1 644 115 115 GLY H H 8.496 0.03 1 645 115 115 GLY HA2 H 3.629 0.03 2 646 115 115 GLY HA3 H 4.102 0.03 2 647 115 115 GLY CA C 42.498 0.15 1 648 115 115 GLY N N 105.497 0.30 1 649 116 116 VAL H H 8.021 0.03 1 650 116 116 VAL HA H 4.268 0.03 1 651 116 116 VAL HB H 2.315 0.03 1 652 116 116 VAL CA C 59.870 0.15 1 653 116 116 VAL CB C 31.024 0.15 1 654 116 116 VAL N N 123.365 0.30 1 655 117 117 THR H H 8.719 0.03 1 656 117 117 THR HA H 5.189 0.03 1 657 117 117 THR HB H 3.811 0.03 1 658 117 117 THR HG2 H 0.974 0.03 1 659 117 117 THR CA C 59.820 0.15 1 660 117 117 THR CB C 67.860 0.15 1 661 117 117 THR N N 123.532 0.30 1 662 118 118 LEU H H 9.603 0.03 1 663 118 118 LEU HA H 4.867 0.03 1 664 118 118 LEU CA C 50.919 0.15 1 665 118 118 LEU CB C 41.880 0.15 1 666 118 118 LEU N N 132.500 0.30 1 667 119 119 ILE H H 7.848 0.03 1 668 119 119 ILE HA H 5.159 0.03 1 669 119 119 ILE HB H 1.651 0.03 1 670 119 119 ILE HD1 H 0.705 0.03 1 671 119 119 ILE CA C 56.960 0.15 1 672 119 119 ILE CB C 36.850 0.15 1 673 119 119 ILE N N 125.252 0.30 1 674 120 120 ARG H H 9.243 0.03 1 675 120 120 ARG HA H 5.184 0.03 1 676 120 120 ARG HB2 H 1.493 0.03 1 677 120 120 ARG HB3 H 1.493 0.03 1 678 120 120 ARG CA C 52.331 0.15 1 679 120 120 ARG CB C 31.999 0.15 1 680 120 120 ARG N N 126.765 0.30 1 681 121 121 ARG H H 8.934 0.03 1 682 121 121 ARG CA C 52.635 0.15 1 683 121 121 ARG CB C 29.642 0.15 1 684 121 121 ARG N N 126.508 0.30 1 685 122 122 SER H H 9.327 0.03 1 686 122 122 SER HA H 5.665 0.03 1 687 122 122 SER HB2 H 3.748 0.03 1 688 122 122 SER HB3 H 3.748 0.03 1 689 122 122 SER CA C 55.520 0.15 1 690 122 122 SER CB C 65.023 0.15 1 691 122 122 SER N N 117.746 0.30 1 692 123 123 LYS H H 8.450 0.03 1 693 123 123 LYS HA H 5.799 0.03 1 694 123 123 LYS HB2 H 1.998 0.03 1 695 123 123 LYS HB3 H 1.998 0.03 1 696 123 123 LYS CA C 51.446 0.15 1 697 123 123 LYS CB C 33.822 0.15 1 698 123 123 LYS N N 118.800 0.30 1 699 124 124 ARG H H 8.301 0.03 1 700 124 124 ARG HA H 3.847 0.03 1 701 124 124 ARG HG2 H 1.012 0.03 1 702 124 124 ARG HG3 H 1.012 0.03 1 703 124 124 ARG CA C 54.650 0.15 1 704 124 124 ARG CB C 27.942 0.15 1 705 124 124 ARG N N 125.726 0.30 1 706 125 125 VAL H H 8.313 0.03 1 707 125 125 VAL HA H 4.022 0.03 1 708 125 125 VAL HG1 H 0.898 0.03 1 709 125 125 VAL HG2 H 0.898 0.03 1 710 125 125 VAL CA C 61.370 0.15 1 711 125 125 VAL CB C 30.622 0.15 1 712 125 125 VAL N N 129.520 0.30 1 stop_ save_