data_17310 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; L.casei DHFR-TRIMETHOPRIM complex ; _BMRB_accession_number 17310 _BMRB_flat_file_name bmr17310.str _Entry_type original _Submission_date 2010-11-22 _Accession_date 2010-11-22 _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 Polshakov Vladimir I . 2 Birdsall Berry . . 3 Feeney James . . 4 Kovalevskaya Nadezhda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 826 "13C chemical shifts" 440 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2012-01-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17125 'Chemical shifts of apo-lcDHFR' 17311 'Chemical shifts of lcDHFR-NDP complex' 5396 'Chemical shifts of lcDHFR-TMP-NADPH complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structures of apo L. casei dihydrofolate reductase and its complexes with trimethoprim and NADPH: contributions to positive cooperative binding from ligand-induced refolding, conformational changes, and interligand hydrophobic interactions. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21410224 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feeney James . . 2 Birdsall Berry . . 3 Kovalevskaya Nadezhda V. . 4 Smurnyy Yegor D. . 5 'Navarro Peran' Emna M. . 6 Polshakov Vladimir I. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3609 _Page_last 3620 _Year 2011 _Details . loop_ _Keyword 'cooperative binding' DHFR 'protein-ligand interactions' 'protein structure' tromethoprim stop_ save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Structural Factors Determine the Selectivity of Antibacterial Drug Trimethoprim Binding to Dihydrofolate Reductase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovalevskaya Nadezhda V. . 2 Smurnyy Yegor D. . 3 Birdsall Berry . . 4 Feeney James . . 5 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Pharm. Chem. J.' _Journal_name_full . _Journal_volume 41 _Journal_issue 7 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 350 _Page_last 353 _Year 2007 _Details . loop_ _Keyword 'cooperative binding' DHFR 'protein-ligand interactions' 'protein structure' tromethoprim stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DHFR.TMP _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label DHFR $DHFR TRR $TRR 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_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 PHE 4 LEU 5 TRP 6 ALA 7 GLN 8 ASP 9 ARG 10 ASP 11 GLY 12 LEU 13 ILE 14 GLY 15 LYS 16 ASP 17 GLY 18 HIS 19 LEU 20 PRO 21 TRP 22 HIS 23 LEU 24 PRO 25 ASP 26 ASP 27 LEU 28 HIS 29 TYR 30 PHE 31 ARG 32 ALA 33 GLN 34 THR 35 VAL 36 GLY 37 LYS 38 ILE 39 MET 40 VAL 41 VAL 42 GLY 43 ARG 44 ARG 45 THR 46 TYR 47 GLU 48 SER 49 PHE 50 PRO 51 LYS 52 ARG 53 PRO 54 LEU 55 PRO 56 GLU 57 ARG 58 THR 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 HIS 65 GLN 66 GLU 67 ASP 68 TYR 69 GLN 70 ALA 71 GLN 72 GLY 73 ALA 74 VAL 75 VAL 76 VAL 77 HIS 78 ASP 79 VAL 80 ALA 81 ALA 82 VAL 83 PHE 84 ALA 85 TYR 86 ALA 87 LYS 88 GLN 89 HIS 90 PRO 91 ASP 92 GLN 93 GLU 94 LEU 95 VAL 96 ILE 97 ALA 98 GLY 99 GLY 100 ALA 101 GLN 102 ILE 103 PHE 104 THR 105 ALA 106 PHE 107 LYS 108 ASP 109 ASP 110 VAL 111 ASP 112 THR 113 LEU 114 LEU 115 VAL 116 THR 117 ARG 118 LEU 119 ALA 120 GLY 121 SER 122 PHE 123 GLU 124 GLY 125 ASP 126 THR 127 LYS 128 MET 129 ILE 130 PRO 131 LEU 132 ASN 133 TRP 134 ASP 135 ASP 136 PHE 137 THR 138 LYS 139 VAL 140 SER 141 SER 142 ARG 143 THR 144 VAL 145 GLU 146 ASP 147 THR 148 ASN 149 PRO 150 ALA 151 LEU 152 THR 153 HIS 154 THR 155 TYR 156 GLU 157 VAL 158 TRP 159 GLN 160 LYS 161 LYS 162 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 17125 DHFR 100.00 162 100.00 100.00 2.02e-114 BMRB 17311 DHFR 100.00 162 100.00 100.00 2.02e-114 BMRB 3524 "dihydrofolate reductase" 100.00 162 100.00 100.00 2.02e-114 BMRB 3525 "dihydrofolate reductase" 100.00 162 100.00 100.00 2.02e-114 BMRB 4262 "DIHYDROFOLATE REDUCTASE" 100.00 162 100.00 100.00 2.02e-114 PDB 1AO8 "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 1BZF "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" 100.00 162 100.00 100.00 2.02e-114 PDB 1DIS "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 2.02e-114 PDB 1DIU "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 2.02e-114 PDB 1LUD "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 2HM9 "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 2HQP "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 2L28 "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" 100.00 162 100.00 100.00 2.02e-114 PDB 2LF1 "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 3DFR "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " 100.00 162 98.15 99.38 2.17e-112 DBJ BAI41869 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 9.38e-113 EMBL CAR87293 "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 9.38e-113 EMBL CAR90253 "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" 100.00 163 100.00 100.00 1.29e-114 EMBL CDN23977 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 1.29e-114 GB AAA25237 "dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 1.29e-114 GB AER64174 "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" 100.00 163 100.00 100.00 1.29e-114 GB AGP71178 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" 100.00 163 98.77 99.38 3.55e-113 GB AGP74091 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" 100.00 163 100.00 100.00 1.29e-114 GB EDY98474 "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" 100.00 163 98.77 99.38 3.55e-113 PRF 0309272A reductase,dihydrofolate 100.00 162 98.77 99.38 1.10e-112 PRF 1107232A reductase,dihydrofolate 100.00 163 100.00 100.00 1.29e-114 REF WP_005686414 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.77 99.38 3.55e-113 REF WP_005689288 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 1.29e-114 REF WP_014569635 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 9.38e-113 REF WP_033573062 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 9.80e-113 REF WP_047676754 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 4.56e-113 SP P00381 "RecName: Full=Dihydrofolate reductase" 100.00 163 100.00 100.00 1.29e-114 stop_ save_ ############# # Ligands # ############# save_TRR _Saveframe_category ligand _Mol_type non-polymer _Name_common "TRR (2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM)" _BMRB_code . _PDB_code TRR _Molecular_mass 291.326 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Dec 6 13:20:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 1 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 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 . ? O13 O13 O . 0 . ? O14 O14 O . 0 . ? O15 O15 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H6 H6 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H12 H12 H . 0 . ? H16 H16 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 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 N1 C2 ? ? SING N1 C6 ? ? SING N1 H1 ? ? SING C2 N2 ? ? SING C2 N3 ? ? SING N2 H21 ? ? SING N2 H22 ? ? DOUB N3 C4 ? ? SING C4 N4 ? ? SING C4 C5 ? ? SING N4 H41 ? ? SING N4 H42 ? ? DOUB C5 C6 ? ? SING C5 C7 ? ? SING C6 H6 ? ? SING C7 C11 ? ? SING C7 H71 ? ? SING C7 H72 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 O13 ? ? SING C14 C15 ? ? SING C14 O14 ? ? DOUB C15 C16 ? ? SING C15 O15 ? ? SING C16 H16 ? ? SING O13 C17 ? ? SING O14 C18 ? ? SING O15 C19 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? 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 $DHFR 'Lactobacillus casei' 1582 Bacteria . Lactobacillus casei 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 $DHFR 'recombinant technology' . . . NF1 PMT702 $TRR 'obtained from a vendor' . . . . . 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 $DHFR . mM 1 3 '[U-98% 15N]' $TRR . mM 1 3 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' NaCl 100 mM . . 'natural abundance' 'sodium phosphate buffer' 50 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 2 mM 'natural abundance' $TRR 2 mM 'natural abundance' D2O 100 % 'natural abundance' NaCl 100 mM 'natural abundance' 'sodium phosphate buffer' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1 mM '[U-98% 13C; U-98% 15N]' $TRR 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaCl 100 mM 'natural abundance' 'sodium phosphate buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AngleSearch _Saveframe_category software _Name AngleSearch _Version . loop_ _Vendor _Address _Electronic_address 'Polshakov VI & Feeney J.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_2D_1H-15N_IPAP_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251462373040 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0000000 DSS N 15 'methyl protons' 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_protein_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DHFR _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 THR H H 9.958 0.01 1 2 1 1 THR HA H 4.137 0.01 1 3 1 1 THR HB H 4.428 0.01 1 4 1 1 THR HG2 H 1.231 0.01 1 5 1 1 THR C C 170.281 0.02 1 6 1 1 THR CA C 62.593 0.02 1 7 1 1 THR CB C 68.396 0.02 1 8 1 1 THR N N 123.152 0.05 1 9 2 2 ALA H H 8.785 0.01 1 10 2 2 ALA HA H 5.953 0.01 1 11 2 2 ALA HB H 1.526 0.01 1 12 2 2 ALA C C 176.865 0.02 1 13 2 2 ALA CA C 49.857 0.02 1 14 2 2 ALA CB C 21.891 0.02 1 15 2 2 ALA N N 131.700 0.05 1 16 3 3 PHE H H 8.906 0.01 1 17 3 3 PHE HA H 5.940 0.01 1 18 3 3 PHE HB2 H 3.267 0.01 2 19 3 3 PHE HB3 H 3.535 0.01 2 20 3 3 PHE HD1 H 6.789 0.01 3 21 3 3 PHE HD2 H 6.789 0.01 3 22 3 3 PHE HE1 H 7.052 0.01 3 23 3 3 PHE HE2 H 7.052 0.01 3 24 3 3 PHE HZ H 7.491 0.01 1 25 3 3 PHE C C 174.122 0.02 1 26 3 3 PHE CA C 53.298 0.02 1 27 3 3 PHE CB C 40.202 0.02 1 28 3 3 PHE N N 120.636 0.05 1 29 4 4 LEU H H 8.858 0.01 1 30 4 4 LEU HA H 6.219 0.01 1 31 4 4 LEU HB2 H 1.417 0.01 2 32 4 4 LEU HB3 H 2.067 0.01 2 33 4 4 LEU HG H 2.363 0.01 1 34 4 4 LEU HD1 H 1.191 0.01 1 35 4 4 LEU HD2 H 0.667 0.01 1 36 4 4 LEU C C 175.456 0.02 1 37 4 4 LEU CA C 53.410 0.02 1 38 4 4 LEU CB C 47.005 0.02 1 39 4 4 LEU N N 125.494 0.05 1 40 5 5 TRP H H 9.286 0.01 1 41 5 5 TRP HA H 5.520 0.01 1 42 5 5 TRP HB2 H 3.535 0.01 2 43 5 5 TRP HB3 H 3.596 0.01 2 44 5 5 TRP HD1 H 6.974 0.01 1 45 5 5 TRP HE1 H 10.517 0.01 1 46 5 5 TRP HE3 H 7.179 0.01 1 47 5 5 TRP HZ2 H 7.380 0.01 1 48 5 5 TRP HZ3 H 6.721 0.01 1 49 5 5 TRP HH2 H 6.618 0.01 1 50 5 5 TRP C C 172.548 0.02 1 51 5 5 TRP CA C 57.997 0.02 1 52 5 5 TRP CB C 32.557 0.02 1 53 5 5 TRP N N 127.383 0.05 1 54 6 6 ALA H H 8.639 0.01 1 55 6 6 ALA HA H 5.394 0.01 1 56 6 6 ALA HB H 1.423 0.01 1 57 6 6 ALA C C 175.531 0.02 1 58 6 6 ALA CA C 49.493 0.02 1 59 6 6 ALA CB C 21.237 0.02 1 60 6 6 ALA N N 121.985 0.05 1 61 7 7 GLN H H 9.059 0.01 1 62 7 7 GLN HA H 6.289 0.01 1 63 7 7 GLN HB2 H 1.947 0.01 2 64 7 7 GLN HB3 H 2.379 0.01 2 65 7 7 GLN HG2 H 2.120 0.01 2 66 7 7 GLN HG3 H 2.410 0.01 2 67 7 7 GLN HE21 H 6.922 0.01 2 68 7 7 GLN HE22 H 7.396 0.01 2 69 7 7 GLN C C 173.848 0.02 1 70 7 7 GLN CA C 52.640 0.02 1 71 7 7 GLN CB C 35.530 0.02 1 72 7 7 GLN N N 114.699 0.05 1 73 7 7 GLN NE2 N 111.461 0.05 1 74 8 8 ASP H H 8.413 0.01 1 75 8 8 ASP HA H 4.702 0.01 1 76 8 8 ASP HB2 H 2.886 0.01 2 77 8 8 ASP HB3 H 4.203 0.01 2 78 8 8 ASP C C 178.256 0.02 1 79 8 8 ASP CA C 52.164 0.02 1 80 8 8 ASP CB C 41.012 0.02 1 81 8 8 ASP N N 120.096 0.05 1 82 9 9 ARG H H 7.705 0.01 1 83 9 9 ARG HA H 4.145 0.01 1 84 9 9 ARG HB2 H 1.615 0.01 2 85 9 9 ARG HB3 H 1.797 0.01 2 86 9 9 ARG HG2 H 2.082 0.01 2 87 9 9 ARG HG3 H 1.474 0.01 2 88 9 9 ARG HE H 7.264 0.01 1 89 9 9 ARG C C 176.900 0.02 1 90 9 9 ARG CA C 58.705 0.02 1 91 9 9 ARG CB C 29.320 0.02 1 92 9 9 ARG N N 115.509 0.05 1 93 10 10 ASP H H 8.416 0.01 1 94 10 10 ASP HA H 5.025 0.01 1 95 10 10 ASP HB2 H 2.728 0.01 2 96 10 10 ASP HB3 H 3.006 0.01 2 97 10 10 ASP C C 176.127 0.02 1 98 10 10 ASP CA C 53.775 0.02 1 99 10 10 ASP CB C 42.305 0.02 1 100 10 10 ASP N N 121.176 0.05 1 101 11 11 GLY H H 7.974 0.01 1 102 11 11 GLY HA2 H 3.520 0.01 . 103 11 11 GLY HA3 H 4.627 0.01 2 104 11 11 GLY C C 173.539 0.02 1 105 11 11 GLY CA C 45.183 0.02 1 106 11 11 GLY N N 107.413 0.05 1 107 12 12 LEU H H 9.100 0.01 1 108 12 12 LEU HA H 4.364 0.01 1 109 12 12 LEU HB2 H 1.731 0.01 . 110 12 12 LEU HB3 H 1.931 0.01 2 111 12 12 LEU HG H 1.693 0.01 1 112 12 12 LEU HD1 H 0.939 0.01 . 113 12 12 LEU HD2 H 0.816 0.01 . 114 12 12 LEU C C 178.159 0.02 1 115 12 12 LEU CA C 56.855 0.02 1 116 12 12 LEU CB C 43.946 0.02 1 117 12 12 LEU N N 125.224 0.05 1 118 13 13 ILE H H 9.006 0.01 1 119 13 13 ILE HA H 5.303 0.01 1 120 13 13 ILE HG12 H 1.146 0.01 2 121 13 13 ILE HG13 H 0.711 0.01 2 122 13 13 ILE HG2 H 1.275 0.01 1 123 13 13 ILE HD1 H 0.904 0.01 1 124 13 13 ILE C C 176.743 0.02 1 125 13 13 ILE CA C 60.889 0.02 1 126 13 13 ILE CB C 41.778 0.02 1 127 13 13 ILE N N 112.271 0.05 1 128 14 14 GLY H H 7.509 0.01 1 129 14 14 GLY HA2 H 4.363 0.01 2 130 14 14 GLY C C 171.064 0.02 1 131 14 14 GLY CA C 45.126 0.02 1 132 14 14 GLY N N 106.334 0.05 1 133 15 15 LYS H H 8.655 0.01 1 134 15 15 LYS HA H 4.345 0.01 1 135 15 15 LYS HB2 H 1.737 0.01 2 136 15 15 LYS HB3 H 1.420 0.01 2 137 15 15 LYS HG2 H 1.168 0.01 2 138 15 15 LYS HG3 H 1.289 0.01 2 139 15 15 LYS C C 174.557 0.02 1 140 15 15 LYS CA C 55.619 0.02 1 141 15 15 LYS CB C 34.576 0.02 1 142 15 15 LYS N N 122.255 0.05 1 143 16 16 ASP H H 10.375 0.01 1 144 16 16 ASP HA H 4.275 0.01 1 145 16 16 ASP HB2 H 2.463 0.01 2 146 16 16 ASP HB3 H 2.975 0.01 2 147 16 16 ASP C C 175.375 0.02 1 148 16 16 ASP CA C 55.071 0.02 1 149 16 16 ASP CB C 39.772 0.02 1 150 16 16 ASP N N 130.621 0.05 1 151 17 17 GLY H H 9.095 0.01 1 152 17 17 GLY HA2 H 3.366 0.01 2 153 17 17 GLY HA3 H 3.948 0.01 2 154 17 17 GLY C C 173.658 0.02 1 155 17 17 GLY CA C 44.862 0.02 1 156 17 17 GLY N N 104.985 0.05 1 157 18 18 HIS H H 7.834 0.01 1 158 18 18 HIS HA H 4.977 0.01 1 159 18 18 HIS HB2 H 3.289 0.01 2 160 18 18 HIS HB3 H 3.276 0.01 2 161 18 18 HIS HE1 H 8.502 0.01 1 162 18 18 HIS C C 174.729 0.02 1 163 18 18 HIS CA C 53.235 0.02 1 164 18 18 HIS CB C 30.225 0.02 1 165 18 18 HIS N N 117.668 0.05 1 166 19 19 LEU H H 8.925 0.01 1 167 19 19 LEU HB2 H 0.188 0.01 2 168 19 19 LEU HB3 H 1.639 0.01 2 169 19 19 LEU HG H 1.328 0.01 1 170 19 19 LEU HD1 H 0.682 0.01 1 171 19 19 LEU HD2 H 0.396 0.01 1 172 19 19 LEU N N 121.985 0.05 1 173 20 20 PRO HA H 4.243 0.01 1 174 20 20 PRO HB2 H 2.422 0.01 2 175 20 20 PRO HG2 H 1.308 0.01 2 176 20 20 PRO HG3 H 1.538 0.01 2 177 20 20 PRO HD2 H -0.217 0.01 2 178 20 20 PRO HD3 H 3.170 0.01 2 179 20 20 PRO C C 172.951 0.02 1 180 21 21 TRP H H 5.676 0.01 1 181 21 21 TRP HA H 4.615 0.01 1 182 21 21 TRP HB2 H 2.123 0.01 2 183 21 21 TRP HB3 H 2.367 0.01 2 184 21 21 TRP HD1 H 6.443 0.01 1 185 21 21 TRP HE3 H 6.152 0.01 1 186 21 21 TRP HZ2 H 7.019 0.01 1 187 21 21 TRP HZ3 H 6.616 0.01 1 188 21 21 TRP HH2 H 7.435 0.01 1 189 21 21 TRP C C 176.186 0.02 1 190 21 21 TRP CA C 61.709 0.02 1 191 21 21 TRP CB C 31.907 0.02 1 192 21 21 TRP N N 111.461 0.05 1 193 22 22 HIS H H 8.681 0.01 1 194 22 22 HIS HA H 5.032 0.01 1 195 22 22 HIS HB2 H 3.201 0.01 2 196 22 22 HIS HB3 H 2.827 0.01 2 197 22 22 HIS C C 172.939 0.02 1 198 22 22 HIS CA C 54.668 0.02 1 199 22 22 HIS CB C 31.116 0.02 1 200 22 22 HIS N N 120.096 0.05 1 201 23 23 LEU H H 8.721 0.01 1 202 23 23 LEU HA H 4.814 0.01 1 203 23 23 LEU HB2 H 1.035 0.01 2 204 23 23 LEU HB3 H 2.038 0.01 2 205 23 23 LEU HG H 1.047 0.01 1 206 23 23 LEU HD1 H 0.680 0.01 2 207 23 23 LEU HD2 H 0.031 0.01 2 208 23 23 LEU N N 126.236 0.05 1 209 24 24 PRO HA H 3.359 0.01 1 210 24 24 PRO HB2 H 2.018 0.01 2 211 24 24 PRO HG2 H 2.353 0.01 2 212 24 24 PRO C C 178.425 0.02 1 213 24 24 PRO CA C 65.510 0.02 1 214 24 24 PRO CB C 31.576 0.02 1 215 25 25 ASP H H 8.781 0.01 1 216 25 25 ASP HA H 4.485 0.01 1 217 25 25 ASP HB2 H 2.306 0.01 2 218 25 25 ASP HB3 H 3.058 0.01 2 219 25 25 ASP C C 178.335 0.02 1 220 25 25 ASP CA C 58.309 0.02 1 221 25 25 ASP CB C 42.890 0.02 1 222 25 25 ASP N N 114.429 0.05 1 223 26 26 ASP H H 6.996 0.01 1 224 26 26 ASP HA H 5.297 0.01 1 225 26 26 ASP HB2 H 2.287 0.01 2 226 26 26 ASP HB3 H 2.669 0.01 2 227 26 26 ASP C C 177.587 0.02 1 228 26 26 ASP CA C 56.634 0.02 1 229 26 26 ASP CB C 43.484 0.02 1 230 26 26 ASP N N 117.128 0.05 1 231 27 27 LEU H H 7.495 0.01 1 232 27 27 LEU HA H 4.214 0.01 1 233 27 27 LEU HB2 H 2.073 0.01 2 234 27 27 LEU HG H 1.748 0.01 1 235 27 27 LEU HD1 H 0.960 0.01 1 236 27 27 LEU HD2 H 0.618 0.01 1 237 27 27 LEU C C 181.004 0.02 1 238 27 27 LEU CA C 57.828 0.02 1 239 27 27 LEU CB C 38.984 0.02 1 240 27 27 LEU N N 119.557 0.05 1 241 28 28 HIS H H 8.238 0.01 1 242 28 28 HIS HA H 4.543 0.01 1 243 28 28 HIS HB2 H 3.365 0.01 2 244 28 28 HIS HB3 H 3.337 0.01 2 245 28 28 HIS C C 178.007 0.02 1 246 28 28 HIS CA C 59.023 0.02 1 247 28 28 HIS CB C 29.132 0.02 1 248 28 28 HIS N N 121.176 0.05 1 249 29 29 TYR H H 8.208 0.01 1 250 29 29 TYR HA H 4.192 0.01 1 251 29 29 TYR HB2 H 3.124 0.01 2 252 29 29 TYR HB3 H 3.396 0.01 2 253 29 29 TYR HD1 H 6.802 0.01 3 254 29 29 TYR HD2 H 6.802 0.01 3 255 29 29 TYR HE1 H 6.665 0.01 3 256 29 29 TYR HE2 H 6.665 0.01 3 257 29 29 TYR C C 176.711 0.02 1 258 29 29 TYR CA C 61.369 0.02 1 259 29 29 TYR CB C 38.205 0.02 1 260 29 29 TYR N N 124.954 0.05 1 261 30 30 PHE H H 9.398 0.01 1 262 30 30 PHE HA H 3.685 0.01 1 263 30 30 PHE HB2 H 3.007 0.01 2 264 30 30 PHE HB3 H 3.442 0.01 2 265 30 30 PHE HD1 H 6.813 0.01 3 266 30 30 PHE HD2 H 6.813 0.01 3 267 30 30 PHE HE1 H 7.087 0.01 3 268 30 30 PHE HE2 H 7.087 0.01 3 269 30 30 PHE HZ H 7.332 0.01 1 270 30 30 PHE C C 178.100 0.02 1 271 30 30 PHE CA C 61.574 0.02 1 272 30 30 PHE CB C 38.830 0.02 1 273 30 30 PHE N N 120.096 0.05 1 274 31 31 ARG H H 7.866 0.01 1 275 31 31 ARG HA H 3.468 0.01 1 276 31 31 ARG HB2 H 2.194 0.01 2 277 31 31 ARG C C 177.574 0.02 1 278 31 31 ARG CA C 59.849 0.02 1 279 31 31 ARG CB C 29.088 0.02 1 280 31 31 ARG N N 120.636 0.05 1 281 32 32 ALA H H 7.872 0.01 1 282 32 32 ALA HA H 3.972 0.01 1 283 32 32 ALA HB H 1.363 0.01 1 284 32 32 ALA C C 180.408 0.02 1 285 32 32 ALA CA C 54.817 0.02 1 286 32 32 ALA CB C 17.437 0.02 1 287 32 32 ALA N N 121.716 0.05 1 288 33 33 GLN H H 7.954 0.01 1 289 33 33 GLN HA H 4.060 0.01 1 290 33 33 GLN HB2 H 1.366 0.01 2 291 33 33 GLN HB3 H 1.349 0.01 2 292 33 33 GLN HG2 H 1.528 0.01 2 293 33 33 GLN HE21 H 5.969 0.01 2 294 33 33 GLN HE22 H 6.593 0.01 2 295 33 33 GLN C C 175.953 0.02 1 296 33 33 GLN CA C 55.069 0.02 1 297 33 33 GLN CB C 28.754 0.02 1 298 33 33 GLN N N 112.271 0.05 1 299 33 33 GLN NE2 N 111.461 0.05 1 300 34 34 THR H H 7.172 0.01 1 301 34 34 THR HA H 4.169 0.01 1 302 34 34 THR HB H 3.651 0.01 1 303 34 34 THR HG2 H 0.362 0.01 1 304 34 34 THR C C 174.627 0.02 1 305 34 34 THR CA C 61.725 0.02 1 306 34 34 THR CB C 70.958 0.02 1 307 34 34 THR N N 104.445 0.05 1 308 35 35 VAL H H 7.605 0.01 1 309 35 35 VAL HA H 3.700 0.01 1 310 35 35 VAL HG1 H 1.007 0.01 1 311 35 35 VAL HG2 H 0.989 0.01 1 312 35 35 VAL C C 177.225 0.02 1 313 35 35 VAL CA C 64.826 0.02 1 314 35 35 VAL CB C 31.318 0.02 1 315 35 35 VAL N N 121.446 0.05 1 316 36 36 GLY H H 9.244 0.01 1 317 36 36 GLY HA2 H 3.916 0.01 2 318 36 36 GLY HA3 H 4.193 0.01 2 319 36 36 GLY C C 174.476 0.02 1 320 36 36 GLY CA C 45.441 0.02 1 321 36 36 GLY N N 112.271 0.05 1 322 37 37 LYS H H 7.753 0.01 1 323 37 37 LYS HA H 4.744 0.01 1 324 37 37 LYS HB2 H 2.040 0.01 2 325 37 37 LYS HB3 H 1.727 0.01 2 326 37 37 LYS HG2 H 1.296 0.01 2 327 37 37 LYS C C 174.800 0.02 1 328 37 37 LYS CA C 54.849 0.02 1 329 37 37 LYS CB C 28.814 0.02 1 330 37 37 LYS N N 119.826 0.05 1 331 38 38 ILE H H 8.435 0.01 1 332 38 38 ILE HB H 1.832 0.01 1 333 38 38 ILE HG12 H 0.757 0.01 2 334 38 38 ILE HG2 H 0.687 0.01 1 335 38 38 ILE HD1 H 1.029 0.01 1 336 38 38 ILE C C 172.677 0.02 1 337 38 38 ILE CA C 61.872 0.02 1 338 38 38 ILE CB C 37.487 0.02 1 339 38 38 ILE N N 119.200 0.05 1 340 39 39 MET H H 8.782 0.01 1 341 39 39 MET HA H 5.165 0.01 1 342 39 39 MET HB2 H 2.171 0.01 2 343 39 39 MET HB3 H 2.437 0.01 2 344 39 39 MET HE H 2.156 0.01 1 345 39 39 MET C C 173.174 0.02 1 346 39 39 MET CA C 53.453 0.02 1 347 39 39 MET CB C 34.790 0.02 1 348 39 39 MET N N 129.272 0.05 1 349 40 40 VAL H H 9.061 0.01 1 350 40 40 VAL HA H 5.070 0.01 1 351 40 40 VAL HB H 1.761 0.01 1 352 40 40 VAL HG1 H 0.608 0.01 1 353 40 40 VAL HG2 H 0.685 0.01 1 354 40 40 VAL C C 175.329 0.02 1 355 40 40 VAL CA C 60.617 0.02 1 356 40 40 VAL CB C 32.460 0.02 1 357 40 40 VAL N N 128.732 0.05 1 358 41 41 VAL H H 9.127 0.01 1 359 41 41 VAL HA H 5.496 0.01 1 360 41 41 VAL HB H 2.237 0.01 1 361 41 41 VAL HG1 H 0.917 0.01 1 362 41 41 VAL HG2 H 1.110 0.01 1 363 41 41 VAL C C 175.000 0.02 1 364 41 41 VAL CA C 57.618 0.02 1 365 41 41 VAL CB C 37.359 0.02 1 366 41 41 VAL N N 120.366 0.05 1 367 42 42 GLY H H 8.235 0.01 1 368 42 42 GLY HA2 H 4.144 0.01 2 369 42 42 GLY HA3 H 4.154 0.01 2 370 42 42 GLY C C 174.574 0.02 1 371 42 42 GLY CA C 43.955 0.02 1 372 42 42 GLY N N 106.334 0.05 1 373 43 43 ARG H H 8.596 0.01 1 374 43 43 ARG HA H 3.563 0.01 1 375 43 43 ARG HB2 H 1.304 0.01 2 376 43 43 ARG HB3 H 1.484 0.01 2 377 43 43 ARG HG2 H 1.047 0.01 2 378 43 43 ARG C C 177.283 0.02 1 379 43 43 ARG CA C 59.721 0.02 1 380 43 43 ARG CB C 30.917 0.02 1 381 43 43 ARG N N 119.017 0.05 1 382 44 44 ARG H H 8.220 0.01 1 383 44 44 ARG HA H 3.870 0.01 1 384 44 44 ARG HB2 H 1.829 0.01 . 385 44 44 ARG HB3 H 1.900 0.01 2 386 44 44 ARG C C 179.398 0.02 1 387 44 44 ARG CA C 59.089 0.02 1 388 44 44 ARG CB C 28.736 0.02 1 389 44 44 ARG N N 117.128 0.05 1 390 45 45 THR H H 7.778 0.01 1 391 45 45 THR HA H 3.470 0.01 1 392 45 45 THR HB H 3.901 0.01 1 393 45 45 THR HG2 H 0.681 0.01 2 394 45 45 THR C C 173.873 0.02 1 395 45 45 THR CA C 68.428 0.02 1 396 45 45 THR CB C 68.428 0.02 1 397 45 45 THR N N 119.017 0.05 1 398 46 46 TYR H H 8.046 0.01 1 399 46 46 TYR HA H 3.228 0.01 1 400 46 46 TYR HB2 H 2.829 0.01 2 401 46 46 TYR HD1 H 6.963 0.01 3 402 46 46 TYR HD2 H 6.963 0.01 3 403 46 46 TYR C C 177.593 0.02 1 404 46 46 TYR CA C 60.810 0.02 1 405 46 46 TYR CB C 38.741 0.02 1 406 46 46 TYR N N 121.176 0.05 1 407 47 47 GLU H H 8.076 0.01 1 408 47 47 GLU HA H 3.586 0.01 1 409 47 47 GLU HB2 H 1.859 0.01 2 410 47 47 GLU HB3 H 2.077 0.01 2 411 47 47 GLU HG2 H 2.287 0.01 2 412 47 47 GLU C C 177.205 0.02 1 413 47 47 GLU CA C 57.827 0.02 1 414 47 47 GLU CB C 28.834 0.02 1 415 47 47 GLU N N 111.890 0.05 1 416 48 48 SER H H 7.349 0.01 1 417 48 48 SER HA H 4.284 0.01 1 418 48 48 SER HB2 H 3.908 0.01 2 419 48 48 SER HB3 H 3.775 0.01 2 420 48 48 SER C C 174.637 0.02 1 421 48 48 SER CA C 63.763 0.02 1 422 48 48 SER CB C 59.492 0.02 1 423 48 48 SER N N 114.969 0.05 1 424 49 49 PHE H H 7.089 0.01 1 425 49 49 PHE HA H 4.889 0.01 1 426 49 49 PHE HB2 H 2.943 0.01 . 427 49 49 PHE HB3 H 2.926 0.01 2 428 49 49 PHE HD1 H 6.846 0.01 . 429 49 49 PHE HD2 H 6.846 0.01 . 430 49 49 PHE HE1 H 6.470 0.01 . 431 49 49 PHE HE2 H 6.470 0.01 . 432 49 49 PHE HZ H 6.870 0.01 1 433 49 49 PHE N N 121.985 0.05 1 434 50 50 PRO HB2 H 2.436 0.01 . 435 50 50 PRO HB3 H 2.206 0.01 2 436 50 50 PRO HG2 H 2.019 0.01 . 437 50 50 PRO HD2 H 4.223 0.01 2 438 50 50 PRO HD3 H 3.874 0.01 2 439 50 50 PRO C C 176.652 0.02 1 440 50 50 PRO CA C 64.602 0.02 1 441 50 50 PRO CB C 31.699 0.02 1 442 51 51 LYS H H 7.213 0.01 1 443 51 51 LYS HA H 4.363 0.01 1 444 51 51 LYS HB2 H 1.609 0.01 . 445 51 51 LYS HB3 H 1.711 0.01 2 446 51 51 LYS HG2 H 1.334 0.01 2 447 51 51 LYS C C 173.229 0.02 1 448 51 51 LYS CA C 54.783 0.02 1 449 51 51 LYS CB C 34.713 0.02 1 450 51 51 LYS N N 115.779 0.05 1 451 52 52 ARG H H 8.145 0.01 1 452 52 52 ARG HA H 4.400 0.01 1 453 52 52 ARG HB2 H 1.346 0.01 2 454 52 52 ARG HG2 H 1.050 0.01 2 455 52 52 ARG HD3 H 2.608 0.01 2 456 52 52 ARG N N 119.557 0.05 1 457 53 53 PRO HA H 4.635 0.01 1 458 53 53 PRO HB2 H 2.436 0.01 2 459 53 53 PRO C C 176.869 0.02 1 460 53 53 PRO CA C 62.314 0.02 1 461 53 53 PRO CB C 33.869 0.02 1 462 54 54 LEU H H 9.484 0.01 1 463 54 54 LEU HA H 4.482 0.01 1 464 54 54 LEU HB2 H 1.082 0.01 2 465 54 54 LEU HB3 H 1.478 0.01 2 466 54 54 LEU HD1 H 0.265 0.01 1 467 54 54 LEU HD2 H 0.596 0.01 1 468 54 54 LEU N N 121.985 0.05 1 469 55 55 PRO HA H 4.556 0.01 1 470 55 55 PRO HB2 H 2.054 0.01 2 471 55 55 PRO HB3 H 2.386 0.01 2 472 55 55 PRO C C 177.255 0.02 1 473 55 55 PRO CA C 62.444 0.02 1 474 55 55 PRO CB C 32.889 0.02 1 475 56 56 GLU H H 9.172 0.01 1 476 56 56 GLU HA H 3.920 0.01 1 477 56 56 GLU HB2 H 2.213 0.01 2 478 56 56 GLU C C 174.505 0.02 1 479 56 56 GLU CA C 57.610 0.02 1 480 56 56 GLU CB C 26.766 0.02 1 481 56 56 GLU N N 114.160 0.05 1 482 57 57 ARG H H 7.730 0.01 1 483 57 57 ARG HA H 4.658 0.01 1 484 57 57 ARG HB2 H 2.603 0.01 2 485 57 57 ARG HB3 H 1.926 0.01 2 486 57 57 ARG HG2 H 1.099 0.01 2 487 57 57 ARG HG3 H 1.435 0.01 2 488 57 57 ARG HD3 H 2.603 0.01 2 489 57 57 ARG HE H 5.992 0.01 1 490 57 57 ARG C C 173.911 0.02 1 491 57 57 ARG CA C 54.680 0.02 1 492 57 57 ARG CB C 33.388 0.02 1 493 57 57 ARG N N 112.271 0.05 1 494 58 58 THR H H 8.468 0.01 1 495 58 58 THR HA H 4.409 0.01 1 496 58 58 THR HB H 4.137 0.01 1 497 58 58 THR HG2 H 1.118 0.01 1 498 58 58 THR C C 173.607 0.02 1 499 58 58 THR CA C 62.971 0.02 1 500 58 58 THR CB C 68.574 0.02 1 501 58 58 THR N N 118.747 0.05 1 502 59 59 ASN H H 9.672 0.01 1 503 59 59 ASN HA H 5.005 0.01 1 504 59 59 ASN HB2 H 2.237 0.01 2 505 59 59 ASN HB3 H 3.117 0.01 2 506 59 59 ASN HD21 H 8.046 0.01 2 507 59 59 ASN HD22 H 6.867 0.01 2 508 59 59 ASN C C 171.797 0.02 1 509 59 59 ASN CA C 52.345 0.02 1 510 59 59 ASN CB C 39.539 0.02 1 511 59 59 ASN N N 127.383 0.05 1 512 59 59 ASN ND2 N 111.731 0.05 1 513 60 60 VAL H H 9.180 0.01 1 514 60 60 VAL HA H 4.827 0.01 1 515 60 60 VAL HB H 1.842 0.01 1 516 60 60 VAL HG1 H 0.359 0.01 1 517 60 60 VAL HG2 H 0.559 0.01 1 518 60 60 VAL C C 173.658 0.02 1 519 60 60 VAL CA C 59.924 0.02 1 520 60 60 VAL CB C 32.376 0.02 1 521 60 60 VAL N N 127.113 0.05 1 522 61 61 VAL H H 8.700 0.01 1 523 61 61 VAL HA H 4.672 0.01 1 524 61 61 VAL HB H 1.540 0.01 1 525 61 61 VAL HG1 H -0.156 0.01 1 526 61 61 VAL HG2 H 0.419 0.01 1 527 61 61 VAL C C 174.248 0.02 1 528 61 61 VAL CA C 59.524 0.02 1 529 61 61 VAL CB C 32.866 0.02 1 530 61 61 VAL N N 126.843 0.05 1 531 62 62 LEU H H 8.107 0.01 1 532 62 62 LEU HA H 4.749 0.01 1 533 62 62 LEU HB2 H 0.695 0.01 2 534 62 62 LEU HB3 H 1.501 0.01 2 535 62 62 LEU HG H 1.151 0.01 1 536 62 62 LEU HD1 H 0.422 0.01 2 537 62 62 LEU C C 174.798 0.02 1 538 62 62 LEU CA C 52.635 0.02 1 539 62 62 LEU CB C 42.462 0.02 1 540 62 62 LEU N N 128.732 0.05 1 541 63 63 THR H H 8.454 0.01 1 542 63 63 THR HA H 4.721 0.01 1 543 63 63 THR HG2 H 0.914 0.01 1 544 63 63 THR CA C 57.017 0.02 1 545 63 63 THR CB C 67.673 0.02 1 546 63 63 THR N N 120.096 0.05 1 547 64 64 HIS HA H 4.771 0.01 1 548 64 64 HIS HD2 H 7.289 0.01 1 549 64 64 HIS C C 175.100 0.02 1 550 65 65 GLN H H 8.307 0.01 1 551 65 65 GLN HA H 4.114 0.01 1 552 65 65 GLN HB2 H 2.045 0.01 2 553 65 65 GLN HG2 H 2.344 0.01 2 554 65 65 GLN HG3 H 2.342 0.01 2 555 65 65 GLN HE22 H 7.438 0.01 2 556 65 65 GLN C C 176.682 0.02 1 557 65 65 GLN CA C 56.163 0.02 1 558 65 65 GLN CB C 27.505 0.02 1 559 65 65 GLN N N 122.255 0.05 1 560 66 66 GLU H H 8.685 0.01 1 561 66 66 GLU HA H 3.314 0.01 1 562 66 66 GLU HB2 H 1.852 0.01 2 563 66 66 GLU HG2 H 1.939 0.01 2 564 66 66 GLU HG3 H 2.198 0.01 2 565 66 66 GLU C C 176.461 0.02 1 566 66 66 GLU CA C 58.958 0.02 1 567 66 66 GLU CB C 29.293 0.02 1 568 66 66 GLU N N 127.383 0.05 1 569 67 67 ASP H H 8.415 0.01 1 570 67 67 ASP HA H 4.676 0.01 1 571 67 67 ASP HB2 H 2.844 0.01 2 572 67 67 ASP HB3 H 2.926 0.01 2 573 67 67 ASP C C 175.950 0.02 1 574 67 67 ASP CA C 52.597 0.02 1 575 67 67 ASP CB C 39.806 0.02 1 576 67 67 ASP N N 116.049 0.05 1 577 68 68 TYR H H 7.214 0.01 1 578 68 68 TYR HA H 4.167 0.01 1 579 68 68 TYR HB2 H 2.619 0.01 2 580 68 68 TYR HB3 H 2.914 0.01 2 581 68 68 TYR HD1 H 6.881 0.01 3 582 68 68 TYR HD2 H 6.881 0.01 3 583 68 68 TYR HE1 H 6.625 0.01 3 584 68 68 TYR HE2 H 6.625 0.01 3 585 68 68 TYR C C 174.739 0.02 1 586 68 68 TYR CA C 60.418 0.02 1 587 68 68 TYR CB C 39.279 0.02 1 588 68 68 TYR N N 121.446 0.05 1 589 69 69 GLN H H 7.565 0.01 1 590 69 69 GLN HA H 4.306 0.01 1 591 69 69 GLN HB2 H 1.739 0.01 2 592 69 69 GLN HB3 H 1.887 0.01 2 593 69 69 GLN HG2 H 2.274 0.01 2 594 69 69 GLN HG3 H 2.264 0.01 2 595 69 69 GLN HE21 H 7.091 0.01 2 596 69 69 GLN HE22 H 7.570 0.01 2 597 69 69 GLN C C 173.533 0.02 1 598 69 69 GLN CA C 54.086 0.02 1 599 69 69 GLN CB C 30.803 0.02 1 600 69 69 GLN N N 126.033 0.05 1 601 69 69 GLN NE2 N 112.810 0.05 1 602 70 70 ALA H H 8.286 0.01 1 603 70 70 ALA HA H 4.358 0.01 1 604 70 70 ALA HB H 1.078 0.01 1 605 70 70 ALA C C 174.718 0.02 1 606 70 70 ALA CA C 51.081 0.02 1 607 70 70 ALA CB C 19.710 0.02 1 608 70 70 ALA N N 126.303 0.05 1 609 71 71 GLN H H 8.542 0.01 1 610 71 71 GLN HA H 4.112 0.01 1 611 71 71 GLN HB2 H 2.048 0.01 2 612 71 71 GLN HG2 H 2.410 0.01 2 613 71 71 GLN C C 177.814 0.02 1 614 71 71 GLN CA C 57.604 0.02 1 615 71 71 GLN CB C 27.834 0.02 1 616 71 71 GLN N N 123.605 0.05 1 617 72 72 GLY H H 9.086 0.01 1 618 72 72 GLY C C 176.730 0.02 1 619 72 72 GLY N N 113.965 0.05 1 620 73 73 ALA H H 7.942 0.01 1 621 73 73 ALA HA H 4.848 0.01 1 622 73 73 ALA HB H 1.119 0.01 1 623 73 73 ALA C C 175.955 0.02 1 624 73 73 ALA CA C 49.693 0.02 1 625 73 73 ALA CB C 20.498 0.02 1 626 73 73 ALA N N 122.795 0.05 1 627 74 74 VAL H H 8.748 0.01 1 628 74 74 VAL HA H 3.970 0.01 1 629 74 74 VAL HB H 1.696 0.01 1 630 74 74 VAL HG1 H 0.613 0.01 1 631 74 74 VAL HG2 H 0.456 0.01 2 632 74 74 VAL C C 174.498 0.02 1 633 74 74 VAL CA C 61.863 0.02 1 634 74 74 VAL CB C 32.362 0.02 1 635 74 74 VAL N N 123.335 0.05 1 636 75 75 VAL H H 8.415 0.01 1 637 75 75 VAL HA H 4.657 0.01 1 638 75 75 VAL HB H 1.969 0.01 1 639 75 75 VAL HG1 H 0.846 0.01 1 640 75 75 VAL HG2 H 0.798 0.01 1 641 75 75 VAL C C 173.720 0.02 1 642 75 75 VAL CA C 54.551 0.02 1 643 75 75 VAL CB C 29.675 0.02 1 644 75 75 VAL N N 127.652 0.05 1 645 76 76 VAL H H 8.734 0.01 1 646 76 76 VAL HA H 4.410 0.01 1 647 76 76 VAL HB H 2.176 0.01 1 648 76 76 VAL HG1 H 0.657 0.01 1 649 76 76 VAL HG2 H 0.522 0.01 1 650 76 76 VAL C C 175.157 0.02 1 651 76 76 VAL CA C 58.028 0.02 1 652 76 76 VAL CB C 35.181 0.02 1 653 76 76 VAL N N 120.096 0.05 1 654 77 77 HIS H H 8.692 0.01 1 655 77 77 HIS HA H 5.472 0.01 1 656 77 77 HIS HB2 H 3.505 0.01 2 657 77 77 HIS HB3 H 3.025 0.01 2 658 77 77 HIS HE1 H 8.289 0.01 1 659 77 77 HIS C C 173.703 0.02 1 660 77 77 HIS CA C 53.775 0.02 1 661 77 77 HIS CB C 29.923 0.02 1 662 77 77 HIS N N 113.890 0.05 1 663 78 78 ASP H H 7.349 0.01 1 664 78 78 ASP HA H 4.647 0.01 1 665 78 78 ASP HB2 H 2.924 0.01 2 666 78 78 ASP HB3 H 2.946 0.01 2 667 78 78 ASP C C 174.612 0.02 1 668 78 78 ASP CA C 52.626 0.02 1 669 78 78 ASP CB C 42.829 0.02 1 670 78 78 ASP N N 114.969 0.05 1 671 79 79 VAL H H 8.309 0.01 1 672 79 79 VAL HA H 3.423 0.01 1 673 79 79 VAL HB H 1.813 0.01 1 674 79 79 VAL HG1 H 0.603 0.01 2 675 79 79 VAL HG2 H 0.546 0.01 2 676 79 79 VAL C C 177.973 0.02 1 677 79 79 VAL CA C 65.915 0.02 1 678 79 79 VAL CB C 31.383 0.02 1 679 79 79 VAL N N 119.017 0.05 1 680 80 80 ALA H H 8.373 0.01 1 681 80 80 ALA HA H 4.340 0.01 1 682 80 80 ALA HB H 1.531 0.01 1 683 80 80 ALA C C 181.138 0.02 1 684 80 80 ALA CA C 55.440 0.02 1 685 80 80 ALA CB C 17.166 0.02 1 686 80 80 ALA N N 123.065 0.05 1 687 81 81 ALA H H 8.252 0.01 1 688 81 81 ALA HA H 4.340 0.01 1 689 81 81 ALA HB H 1.654 0.01 1 690 81 81 ALA C C 181.673 0.02 1 691 81 81 ALA CA C 54.589 0.02 1 692 81 81 ALA CB C 18.872 0.02 1 693 81 81 ALA N N 120.366 0.05 1 694 82 82 VAL H H 7.690 0.01 1 695 82 82 VAL HA H 3.533 0.01 1 696 82 82 VAL HB H 2.492 0.01 1 697 82 82 VAL HG1 H 0.773 0.01 1 698 82 82 VAL HG2 H 1.101 0.01 1 699 82 82 VAL C C 177.712 0.02 1 700 82 82 VAL CA C 67.028 0.02 1 701 82 82 VAL CB C 30.495 0.02 1 702 82 82 VAL N N 119.826 0.05 1 703 83 83 PHE H H 7.905 0.01 1 704 83 83 PHE HA H 4.538 0.01 1 705 83 83 PHE HB2 H 3.028 0.01 . 706 83 83 PHE HB3 H 3.341 0.01 2 707 83 83 PHE HD1 H 7.371 0.01 3 708 83 83 PHE HD2 H 7.371 0.01 3 709 83 83 PHE HE1 H 7.389 0.01 3 710 83 83 PHE HE2 H 7.389 0.01 3 711 83 83 PHE HZ H 7.439 0.01 1 712 83 83 PHE C C 178.920 0.02 1 713 83 83 PHE CA C 61.766 0.02 1 714 83 83 PHE CB C 37.819 0.02 1 715 83 83 PHE N N 117.937 0.05 1 716 84 84 ALA H H 8.657 0.01 1 717 84 84 ALA HA H 4.289 0.01 1 718 84 84 ALA HB H 1.593 0.01 1 719 84 84 ALA C C 180.000 0.02 1 720 84 84 ALA CA C 55.078 0.02 1 721 84 84 ALA CB C 17.727 0.02 1 722 84 84 ALA N N 122.795 0.05 1 723 85 85 TYR H H 7.839 0.01 1 724 85 85 TYR HA H 4.108 0.01 1 725 85 85 TYR HB2 H 3.190 0.01 2 726 85 85 TYR HB3 H 3.257 0.01 2 727 85 85 TYR HD1 H 6.984 0.01 3 728 85 85 TYR HD2 H 6.984 0.01 3 729 85 85 TYR HE1 H 6.551 0.01 3 730 85 85 TYR HE2 H 6.551 0.01 3 731 85 85 TYR C C 179.071 0.02 1 732 85 85 TYR CA C 62.268 0.02 1 733 85 85 TYR CB C 37.998 0.02 1 734 85 85 TYR N N 120.096 0.05 1 735 86 86 ALA H H 8.871 0.01 1 736 86 86 ALA HA H 3.987 0.01 1 737 86 86 ALA HB H 1.740 0.01 1 738 86 86 ALA C C 180.691 0.02 1 739 86 86 ALA CA C 55.650 0.02 1 740 86 86 ALA CB C 17.649 0.02 1 741 86 86 ALA N N 122.795 0.05 1 742 87 87 LYS H H 8.219 0.01 1 743 87 87 LYS HA H 3.869 0.01 1 744 87 87 LYS HB2 H 1.898 0.01 2 745 87 87 LYS HB3 H 2.020 0.01 2 746 87 87 LYS HG2 H 1.571 0.01 2 747 87 87 LYS HD2 H 1.736 0.01 2 748 87 87 LYS C C 178.317 0.02 1 749 87 87 LYS CA C 58.556 0.02 1 750 87 87 LYS CB C 32.226 0.02 1 751 87 87 LYS N N 117.128 0.05 1 752 88 88 GLN H H 7.293 0.01 1 753 88 88 GLN HA H 4.096 0.01 1 754 88 88 GLN HB2 H 1.855 0.01 2 755 88 88 GLN HB3 H 1.851 0.01 2 756 88 88 GLN HG2 H 2.443 0.01 2 757 88 88 GLN C C 174.863 0.02 1 758 88 88 GLN CA C 55.730 0.02 1 759 88 88 GLN CB C 28.695 0.02 1 760 88 88 GLN N N 114.699 0.05 1 761 89 89 HIS H H 7.521 0.01 1 762 89 89 HIS HA H 4.818 0.01 1 763 89 89 HIS HB2 H 2.734 0.01 2 764 89 89 HIS HB3 H 3.459 0.01 2 765 89 89 HIS HD2 H 6.576 0.01 1 766 89 89 HIS HE1 H 8.286 0.01 1 767 89 89 HIS N N 117.668 0.05 1 768 90 90 PRO HB2 H 2.104 0.01 . 769 90 90 PRO HB3 H 2.261 0.01 2 770 90 90 PRO HG2 H 1.895 0.01 2 771 90 90 PRO HG3 H 2.008 0.01 2 772 90 90 PRO HD2 H 3.413 0.01 2 773 90 90 PRO HD3 H 3.339 0.01 2 774 90 90 PRO C C 176.555 0.02 1 775 90 90 PRO CA C 64.401 0.02 1 776 90 90 PRO CB C 31.584 0.02 1 777 91 91 ASP H H 8.864 0.01 1 778 91 91 ASP HA H 4.559 0.01 1 779 91 91 ASP HB2 H 2.752 0.01 2 780 91 91 ASP C C 175.568 0.02 1 781 91 91 ASP CA C 53.939 0.02 1 782 91 91 ASP CB C 39.650 0.02 1 783 91 91 ASP N N 116.858 0.05 1 784 92 92 GLN H H 7.850 0.01 1 785 92 92 GLN HA H 4.860 0.01 1 786 92 92 GLN HB2 H 2.026 0.01 2 787 92 92 GLN HB3 H 2.244 0.01 2 788 92 92 GLN HG2 H 2.379 0.01 2 789 92 92 GLN HG3 H 2.240 0.01 2 790 92 92 GLN HE21 H 6.236 0.01 2 791 92 92 GLN HE22 H 6.945 0.01 2 792 92 92 GLN C C 174.600 0.02 1 793 92 92 GLN CA C 54.513 0.02 1 794 92 92 GLN CB C 33.334 0.02 1 795 92 92 GLN N N 119.287 0.05 1 796 92 92 GLN NE2 N 108.223 0.05 1 797 93 93 GLU H H 8.352 0.01 1 798 93 93 GLU HA H 4.380 0.01 1 799 93 93 GLU HB2 H 2.383 0.01 2 800 93 93 GLU C C 174.663 0.02 1 801 93 93 GLU CA C 55.751 0.02 1 802 93 93 GLU CB C 31.312 0.02 1 803 93 93 GLU N N 122.255 0.05 1 804 94 94 LEU H H 8.507 0.01 1 805 94 94 LEU HA H 4.942 0.01 1 806 94 94 LEU HB2 H 1.553 0.01 2 807 94 94 LEU HB3 H 1.749 0.01 2 808 94 94 LEU HD1 H 0.764 0.01 2 809 94 94 LEU HD2 H 0.769 0.01 2 810 94 94 LEU C C 176.144 0.02 1 811 94 94 LEU CA C 54.539 0.02 1 812 94 94 LEU CB C 44.493 0.02 1 813 94 94 LEU N N 123.335 0.05 1 814 95 95 VAL H H 9.463 0.01 1 815 95 95 VAL HA H 4.849 0.01 1 816 95 95 VAL HB H 1.900 0.01 1 817 95 95 VAL HG1 H 0.877 0.01 2 818 95 95 VAL HG2 H 0.904 0.01 2 819 95 95 VAL C C 172.600 0.02 1 820 95 95 VAL CA C 60.593 0.02 1 821 95 95 VAL CB C 34.507 0.02 1 822 95 95 VAL N N 127.317 0.05 1 823 96 96 ILE H H 9.707 0.01 1 824 96 96 ILE HA H 4.535 0.01 1 825 96 96 ILE HB H 2.591 0.01 1 826 96 96 ILE HG12 H 1.430 0.01 2 827 96 96 ILE HG2 H 0.509 0.01 1 828 96 96 ILE HD1 H -0.142 0.01 1 829 96 96 ILE C C 176.001 0.02 1 830 96 96 ILE CA C 58.838 0.02 1 831 96 96 ILE CB C 35.538 0.02 1 832 96 96 ILE N N 127.652 0.05 1 833 97 97 ALA H H 9.257 0.01 1 834 97 97 ALA HA H 5.895 0.01 1 835 97 97 ALA HB H 1.711 0.01 1 836 97 97 ALA C C 176.362 0.02 1 837 97 97 ALA CA C 55.103 0.02 1 838 97 97 ALA CB C 20.104 0.02 1 839 97 97 ALA N N 128.462 0.05 1 840 98 98 GLY H H 5.956 0.01 1 841 98 98 GLY HA2 H 2.272 0.01 2 842 98 98 GLY HA3 H 4.149 0.01 2 843 98 98 GLY C C 173.591 0.02 1 844 98 98 GLY CA C 42.901 0.02 1 845 98 98 GLY N N 103.096 0.05 1 846 99 99 GLY H H 7.874 0.01 1 847 99 99 GLY HA2 H 3.772 0.01 2 848 99 99 GLY HA3 H 4.053 0.01 2 849 99 99 GLY C C 175.103 0.02 1 850 99 99 GLY CA C 45.094 0.02 1 851 99 99 GLY N N 108.223 0.05 1 852 100 100 ALA H H 8.945 0.01 1 853 100 100 ALA HB H 1.504 0.01 1 854 100 100 ALA C C 178.399 0.02 1 855 100 100 ALA CA C 57.007 0.02 1 856 100 100 ALA CB C 18.205 0.02 1 857 100 100 ALA N N 124.144 0.05 1 858 101 101 GLN H H 8.974 0.01 1 859 101 101 GLN HB2 H 2.629 0.01 2 860 101 101 GLN C C 178.113 0.02 1 861 101 101 GLN CA C 58.504 0.02 1 862 101 101 GLN CB C 27.378 0.02 1 863 101 101 GLN N N 115.364 0.05 1 864 102 102 ILE H H 7.214 0.01 1 865 102 102 ILE HA H 3.807 0.01 1 866 102 102 ILE HB H 1.786 0.01 1 867 102 102 ILE HG12 H 1.199 0.01 2 868 102 102 ILE HG13 H 1.463 0.01 2 869 102 102 ILE HG2 H 0.650 0.01 1 870 102 102 ILE HD1 H 0.656 0.01 1 871 102 102 ILE C C 177.984 0.02 1 872 102 102 ILE CA C 60.864 0.02 1 873 102 102 ILE CB C 34.305 0.02 1 874 102 102 ILE N N 121.446 0.05 1 875 103 103 PHE H H 7.709 0.01 1 876 103 103 PHE HA H 4.002 0.01 1 877 103 103 PHE HB2 H 2.540 0.01 2 878 103 103 PHE HB3 H 2.732 0.01 2 879 103 103 PHE HD1 H 5.847 0.01 3 880 103 103 PHE HD2 H 5.847 0.01 3 881 103 103 PHE HE1 H 7.727 0.01 3 882 103 103 PHE HE2 H 7.727 0.01 3 883 103 103 PHE HZ H 7.510 0.01 1 884 103 103 PHE C C 178.721 0.02 1 885 103 103 PHE CA C 59.942 0.02 1 886 103 103 PHE CB C 36.947 0.02 1 887 103 103 PHE N N 117.937 0.05 1 888 104 104 THR H H 8.309 0.01 1 889 104 104 THR HA H 3.739 0.01 1 890 104 104 THR HB H 4.242 0.01 1 891 104 104 THR HG2 H 1.262 0.01 1 892 104 104 THR C C 176.090 0.02 1 893 104 104 THR CA C 68.369 0.02 1 894 104 104 THR CB C 67.635 0.02 1 895 104 104 THR N N 114.429 0.05 1 896 105 105 ALA H H 7.250 0.01 1 897 105 105 ALA HA H 4.093 0.01 1 898 105 105 ALA HB H 1.304 0.01 1 899 105 105 ALA C C 178.194 0.02 1 900 105 105 ALA CA C 54.492 0.02 1 901 105 105 ALA CB C 17.202 0.02 1 902 105 105 ALA N N 122.255 0.05 1 903 106 106 PHE H H 7.438 0.01 1 904 106 106 PHE HA H 4.985 0.01 1 905 106 106 PHE HB2 H 2.958 0.01 2 906 106 106 PHE HB3 H 3.910 0.01 2 907 106 106 PHE HD1 H 7.621 0.01 3 908 106 106 PHE HD2 H 7.621 0.01 3 909 106 106 PHE HE1 H 6.794 0.01 3 910 106 106 PHE HE2 H 6.794 0.01 3 911 106 106 PHE HZ H 6.839 0.01 1 912 106 106 PHE C C 177.006 0.02 1 913 106 106 PHE CA C 59.117 0.02 1 914 106 106 PHE CB C 42.217 0.02 1 915 106 106 PHE N N 112.540 0.05 1 916 107 107 LYS H H 7.549 0.01 1 917 107 107 LYS HA H 4.077 0.01 1 918 107 107 LYS HB2 H 1.926 0.01 2 919 107 107 LYS HB3 H 2.028 0.01 2 920 107 107 LYS HG2 H 1.400 0.01 2 921 107 107 LYS HG3 H 1.751 0.01 2 922 107 107 LYS HD3 H 1.772 0.01 2 923 107 107 LYS C C 176.142 0.02 1 924 107 107 LYS CA C 60.344 0.02 1 925 107 107 LYS CB C 31.680 0.02 1 926 107 107 LYS N N 120.366 0.05 1 927 108 108 ASP H H 8.632 0.01 1 928 108 108 ASP HA H 4.818 0.01 1 929 108 108 ASP HB2 H 2.564 0.01 2 930 108 108 ASP HB3 H 2.827 0.01 2 931 108 108 ASP C C 176.213 0.02 1 932 108 108 ASP CA C 55.431 0.02 1 933 108 108 ASP CB C 40.758 0.02 1 934 108 108 ASP N N 118.207 0.05 1 935 109 109 ASP H H 7.985 0.01 1 936 109 109 ASP HA H 4.949 0.01 1 937 109 109 ASP HB2 H 2.671 0.01 2 938 109 109 ASP HB3 H 3.112 0.01 2 939 109 109 ASP C C 174.826 0.02 1 940 109 109 ASP CA C 54.529 0.02 1 941 109 109 ASP CB C 44.320 0.02 1 942 109 109 ASP N N 118.477 0.05 1 943 110 110 VAL H H 7.032 0.01 1 944 110 110 VAL HA H 3.908 0.01 1 945 110 110 VAL HG1 H 0.375 0.01 2 946 110 110 VAL HG2 H 0.426 0.01 2 947 110 110 VAL C C 173.433 0.02 1 948 110 110 VAL CA C 61.274 0.02 1 949 110 110 VAL CB C 32.482 0.02 1 950 110 110 VAL N N 117.368 0.05 1 951 111 111 ASP H H 8.544 0.01 1 952 111 111 ASP HA H 5.005 0.01 1 953 111 111 ASP HB2 H 2.749 0.01 2 954 111 111 ASP HB3 H 2.998 0.01 2 955 111 111 ASP C C 175.434 0.02 1 956 111 111 ASP CA C 54.498 0.02 1 957 111 111 ASP CB C 43.917 0.02 1 958 111 111 ASP N N 121.716 0.05 1 959 112 112 THR H H 7.680 0.01 1 960 112 112 THR HA H 5.557 0.01 1 961 112 112 THR HB H 3.926 0.01 1 962 112 112 THR HG2 H 1.418 0.01 1 963 112 112 THR C C 172.100 0.02 1 964 112 112 THR CA C 61.821 0.02 1 965 112 112 THR CB C 73.097 0.02 1 966 112 112 THR N N 117.390 0.05 1 967 113 113 LEU H H 9.573 0.01 1 968 113 113 LEU HA H 5.061 0.01 1 969 113 113 LEU HB2 H 1.404 0.01 2 970 113 113 LEU HB3 H 1.887 0.01 2 971 113 113 LEU HG H 0.900 0.01 1 972 113 113 LEU HD1 H -0.958 0.01 1 973 113 113 LEU HD2 H 0.300 0.01 1 974 113 113 LEU C C 174.409 0.02 1 975 113 113 LEU CA C 53.420 0.02 1 976 113 113 LEU CB C 41.371 0.02 1 977 113 113 LEU N N 125.224 0.05 1 978 114 114 LEU H H 9.403 0.01 1 979 114 114 LEU HA H 5.371 0.01 1 980 114 114 LEU HB2 H 1.673 0.01 2 981 114 114 LEU HB3 H 2.530 0.01 2 982 114 114 LEU HG H 1.790 0.01 1 983 114 114 LEU HD1 H 0.999 0.01 2 984 114 114 LEU HD2 H 1.069 0.01 2 985 114 114 LEU C C 174.475 0.02 1 986 114 114 LEU CA C 54.154 0.02 1 987 114 114 LEU CB C 42.277 0.02 1 988 114 114 LEU N N 126.033 0.05 1 989 115 115 VAL H H 7.987 0.01 1 990 115 115 VAL HA H 4.313 0.01 1 991 115 115 VAL HB H 0.885 0.01 1 992 115 115 VAL HG1 H -0.029 0.01 1 993 115 115 VAL HG2 H 0.566 0.01 1 994 115 115 VAL C C 174.366 0.02 1 995 115 115 VAL CA C 58.353 0.02 1 996 115 115 VAL CB C 34.106 0.02 1 997 115 115 VAL N N 121.716 0.05 1 998 116 116 THR H H 8.505 0.01 1 999 116 116 THR HA H 4.841 0.01 1 1000 116 116 THR HB H 4.044 0.01 1 1001 116 116 THR HG2 H 0.560 0.01 1 1002 116 116 THR C C 172.697 0.02 1 1003 116 116 THR CA C 59.933 0.02 1 1004 116 116 THR CB C 68.661 0.02 1 1005 116 116 THR N N 125.224 0.05 1 1006 117 117 ARG H H 9.181 0.01 1 1007 117 117 ARG HA H 4.725 0.01 1 1008 117 117 ARG HB2 H 1.376 0.01 2 1009 117 117 ARG C C 176.027 0.02 1 1010 117 117 ARG CA C 54.202 0.02 1 1011 117 117 ARG CB C 31.487 0.02 1 1012 117 117 ARG N N 127.113 0.05 1 1013 118 118 LEU H H 9.184 0.01 1 1014 118 118 LEU HA H 4.511 0.01 1 1015 118 118 LEU HB2 H 1.067 0.01 2 1016 118 118 LEU HB3 H 1.877 0.01 2 1017 118 118 LEU HD1 H -0.344 0.01 2 1018 118 118 LEU HD2 H -0.449 0.01 2 1019 118 118 LEU C C 176.946 0.02 1 1020 118 118 LEU CA C 56.522 0.02 1 1021 118 118 LEU CB C 42.121 0.02 1 1022 118 118 LEU N N 130.264 0.05 1 1023 119 119 ALA H H 8.363 0.01 1 1024 119 119 ALA HA H 4.061 0.01 1 1025 119 119 ALA HB H 1.372 0.01 1 1026 119 119 ALA C C 179.891 0.02 1 1027 119 119 ALA CA C 53.587 0.02 1 1028 119 119 ALA CB C 19.140 0.02 1 1029 119 119 ALA N N 120.636 0.05 1 1030 120 120 GLY H H 8.124 0.01 1 1031 120 120 GLY HA2 H 3.579 0.01 2 1032 120 120 GLY HA3 H 4.221 0.01 2 1033 120 120 GLY C C 170.592 0.02 1 1034 120 120 GLY CA C 44.172 0.02 1 1035 120 120 GLY N N 103.635 0.05 1 1036 121 121 SER H H 7.629 0.01 1 1037 121 121 SER HA H 5.064 0.01 1 1038 121 121 SER HB2 H 3.583 0.01 2 1039 121 121 SER HB3 H 3.559 0.01 2 1040 121 121 SER C C 174.132 0.02 1 1041 121 121 SER CA C 56.158 0.02 1 1042 121 121 SER CB C 64.306 0.02 1 1043 121 121 SER N N 111.731 0.05 1 1044 122 122 PHE H H 9.713 0.01 1 1045 122 122 PHE HA H 4.762 0.01 1 1046 122 122 PHE HB2 H 2.882 0.01 2 1047 122 122 PHE HB3 H 3.384 0.01 2 1048 122 122 PHE HD1 H 7.529 0.01 3 1049 122 122 PHE HD2 H 7.529 0.01 3 1050 122 122 PHE HE1 H 7.200 0.01 3 1051 122 122 PHE HE2 H 7.200 0.01 3 1052 122 122 PHE HZ H 7.007 0.01 1 1053 122 122 PHE C C 173.710 0.02 1 1054 122 122 PHE CA C 56.694 0.02 1 1055 122 122 PHE CB C 42.263 0.02 1 1056 122 122 PHE N N 126.573 0.05 1 1057 123 123 GLU H H 8.269 0.01 1 1058 123 123 GLU HA H 4.675 0.01 1 1059 123 123 GLU HB2 H 2.007 0.01 2 1060 123 123 GLU HG2 H 2.233 0.01 2 1061 123 123 GLU C C 176.185 0.02 1 1062 123 123 GLU CA C 55.372 0.02 1 1063 123 123 GLU CB C 30.819 0.02 1 1064 123 123 GLU N N 119.287 0.05 1 1065 124 124 GLY H H 8.242 0.01 1 1066 124 124 GLY HA2 H 4.101 0.01 2 1067 124 124 GLY C C 171.846 0.02 1 1068 124 124 GLY CA C 46.181 0.02 1 1069 124 124 GLY N N 108.223 0.05 1 1070 125 125 ASP H H 8.576 0.01 1 1071 125 125 ASP HA H 5.004 0.01 1 1072 125 125 ASP C C 176.364 0.02 1 1073 125 125 ASP CA C 53.085 0.02 1 1074 125 125 ASP CB C 43.495 0.02 1 1075 125 125 ASP N N 115.255 0.05 1 1076 126 126 THR H H 7.704 0.01 1 1077 126 126 THR HA H 4.723 0.01 1 1078 126 126 THR HB H 3.776 0.01 1 1079 126 126 THR HG2 H 1.272 0.01 1 1080 126 126 THR C C 172.446 0.02 1 1081 126 126 THR CA C 62.378 0.02 1 1082 126 126 THR CB C 72.190 0.02 1 1083 126 126 THR N N 116.858 0.05 1 1084 127 127 LYS H H 8.788 0.01 1 1085 127 127 LYS HA H 5.126 0.01 1 1086 127 127 LYS HB2 H 1.704 0.01 2 1087 127 127 LYS HB3 H 1.919 0.01 2 1088 127 127 LYS HG2 H 1.267 0.01 2 1089 127 127 LYS C C 175.412 0.02 1 1090 127 127 LYS CA C 54.488 0.02 1 1091 127 127 LYS CB C 35.273 0.02 1 1092 127 127 LYS N N 127.922 0.05 1 1093 128 128 MET H H 8.933 0.01 1 1094 128 128 MET HA H 4.130 0.01 1 1095 128 128 MET HB2 H 1.367 0.01 2 1096 128 128 MET HB3 H 1.964 0.01 2 1097 128 128 MET HG2 H 1.414 0.01 2 1098 128 128 MET HE H -0.338 0.01 2 1099 128 128 MET C C 175.620 0.02 1 1100 128 128 MET CA C 54.267 0.02 1 1101 128 128 MET CB C 29.885 0.02 1 1102 128 128 MET N N 119.557 0.05 1 1103 129 129 ILE H H 7.155 0.01 1 1104 129 129 ILE HA H 4.349 0.01 1 1105 129 129 ILE HG12 H 1.290 0.01 2 1106 129 129 ILE HG2 H 1.120 0.01 1 1107 129 129 ILE HD1 H 0.770 0.01 1 1108 129 129 ILE N N 117.403 0.05 1 1109 130 130 PRO HA H 4.492 0.01 1 1110 130 130 PRO HB2 H 1.863 0.01 2 1111 130 130 PRO HB3 H 2.313 0.01 2 1112 130 130 PRO C C 176.239 0.02 1 1113 130 130 PRO CA C 63.121 0.02 1 1114 130 130 PRO CB C 31.301 0.02 1 1115 131 131 LEU H H 7.487 0.01 1 1116 131 131 LEU HA H 4.351 0.01 1 1117 131 131 LEU HB2 H 0.476 0.01 2 1118 131 131 LEU HB3 H 0.226 0.01 2 1119 131 131 LEU HD1 H -0.030 0.01 1 1120 131 131 LEU HD2 H 0.423 0.01 1 1121 131 131 LEU C C 175.837 0.02 1 1122 131 131 LEU CB C 48.795 0.02 1 1123 131 131 LEU N N 121.985 0.05 1 1124 132 132 ASN H H 8.849 0.01 1 1125 132 132 ASN HA H 5.001 0.01 1 1126 132 132 ASN HB2 H 2.733 0.01 2 1127 132 132 ASN HB3 H 3.041 0.01 2 1128 132 132 ASN HD21 H 6.884 0.01 2 1129 132 132 ASN HD22 H 7.655 0.01 2 1130 132 132 ASN C C 175.982 0.02 1 1131 132 132 ASN CA C 51.063 0.02 1 1132 132 132 ASN CB C 35.547 0.02 1 1133 132 132 ASN N N 119.287 0.05 1 1134 132 132 ASN ND2 N 112.540 0.05 1 1135 133 133 TRP H H 7.781 0.01 1 1136 133 133 TRP HA H 3.786 0.01 1 1137 133 133 TRP HB2 H 3.210 0.01 2 1138 133 133 TRP HB3 H 2.972 0.01 2 1139 133 133 TRP HD1 H 7.430 0.01 1 1140 133 133 TRP HE3 H 5.714 0.01 1 1141 133 133 TRP HZ2 H 7.606 0.01 1 1142 133 133 TRP HZ3 H 4.536 0.01 1 1143 133 133 TRP HH2 H 6.624 0.01 1 1144 133 133 TRP C C 177.485 0.02 1 1145 133 133 TRP CA C 61.075 0.02 1 1146 133 133 TRP CB C 28.347 0.02 1 1147 133 133 TRP N N 123.874 0.05 1 1148 134 134 ASP H H 8.278 0.01 1 1149 134 134 ASP HA H 4.780 0.01 1 1150 134 134 ASP HB2 H 2.762 0.01 2 1151 134 134 ASP HB3 H 2.862 0.01 2 1152 134 134 ASP C C 176.728 0.02 1 1153 134 134 ASP CA C 56.213 0.02 1 1154 134 134 ASP CB C 40.270 0.02 1 1155 134 134 ASP N N 115.509 0.05 1 1156 135 135 ASP H H 8.021 0.01 1 1157 135 135 ASP HA H 4.760 0.01 1 1158 135 135 ASP HB2 H 2.531 0.01 2 1159 135 135 ASP HB3 H 2.745 0.01 2 1160 135 135 ASP C C 174.611 0.02 1 1161 135 135 ASP CA C 54.519 0.02 1 1162 135 135 ASP CB C 40.583 0.02 1 1163 135 135 ASP N N 117.668 0.05 1 1164 136 136 PHE H H 8.338 0.01 1 1165 136 136 PHE HA H 5.199 0.01 1 1166 136 136 PHE HB2 H 3.269 0.01 2 1167 136 136 PHE HB3 H 3.320 0.01 2 1168 136 136 PHE HD1 H 6.970 0.01 3 1169 136 136 PHE HD2 H 6.970 0.01 3 1170 136 136 PHE HE1 H 6.877 0.01 3 1171 136 136 PHE HE2 H 6.877 0.01 3 1172 136 136 PHE C C 173.811 0.02 1 1173 136 136 PHE CA C 57.057 0.02 1 1174 136 136 PHE CB C 44.578 0.02 1 1175 136 136 PHE N N 118.747 0.05 1 1176 137 137 THR H H 9.381 0.01 1 1177 137 137 THR HA H 4.879 0.01 1 1178 137 137 THR HB H 3.987 0.01 1 1179 137 137 THR HG2 H 1.211 0.01 1 1180 137 137 THR C C 173.016 0.02 1 1181 137 137 THR CA C 60.381 0.02 1 1182 137 137 THR CB C 71.150 0.02 1 1183 137 137 THR N N 115.239 0.05 1 1184 138 138 LYS H H 8.581 0.01 1 1185 138 138 LYS HA H 3.600 0.01 1 1186 138 138 LYS HB2 H -0.755 0.01 2 1187 138 138 LYS HB3 H 1.114 0.01 2 1188 138 138 LYS HG2 H 0.084 0.01 2 1189 138 138 LYS HG3 H 0.575 0.01 2 1190 138 138 LYS HD3 H 0.079 0.01 2 1191 138 138 LYS HE2 H 2.619 0.01 2 1192 138 138 LYS HE3 H 2.517 0.01 2 1193 138 138 LYS C C 176.215 0.02 1 1194 138 138 LYS CA C 56.894 0.02 1 1195 138 138 LYS CB C 29.443 0.02 1 1196 138 138 LYS N N 131.430 0.05 1 1197 139 139 VAL H H 9.132 0.01 1 1198 139 139 VAL HA H 4.238 0.01 1 1199 139 139 VAL HB H 2.142 0.01 1 1200 139 139 VAL HG1 H 0.916 0.01 2 1201 139 139 VAL HG2 H 0.925 0.01 2 1202 139 139 VAL C C 176.182 0.02 1 1203 139 139 VAL CA C 62.368 0.02 1 1204 139 139 VAL CB C 32.548 0.02 1 1205 139 139 VAL N N 126.033 0.05 1 1206 140 140 SER H H 7.516 0.01 1 1207 140 140 SER HA H 4.633 0.01 1 1208 140 140 SER HB2 H 3.699 0.01 2 1209 140 140 SER HB3 H 3.833 0.01 2 1210 140 140 SER C C 172.495 0.02 1 1211 140 140 SER CA C 57.629 0.02 1 1212 140 140 SER CB C 65.017 0.02 1 1213 140 140 SER N N 112.810 0.05 1 1214 141 141 SER H H 8.094 0.01 1 1215 141 141 SER HA H 5.285 0.01 1 1216 141 141 SER HB2 H 3.610 0.01 2 1217 141 141 SER HB3 H 3.465 0.01 2 1218 141 141 SER C C 173.241 0.02 1 1219 141 141 SER CA C 57.416 0.02 1 1220 141 141 SER CB C 64.328 0.02 1 1221 141 141 SER N N 115.239 0.05 1 1222 142 142 ARG H H 8.520 0.01 1 1223 142 142 ARG HA H 4.757 0.01 1 1224 142 142 ARG HB2 H 1.856 0.01 2 1225 142 142 ARG HG2 H 1.633 0.01 2 1226 142 142 ARG C C 174.050 0.02 1 1227 142 142 ARG CA C 55.675 0.02 1 1228 142 142 ARG CB C 33.274 0.02 1 1229 142 142 ARG N N 125.763 0.05 1 1230 143 143 THR H H 9.201 0.01 1 1231 143 143 THR HA H 4.729 0.01 1 1232 143 143 THR HB H 3.784 0.01 1 1233 143 143 THR HG2 H 0.872 0.01 1 1234 143 143 THR C C 173.233 0.02 1 1235 143 143 THR CA C 62.562 0.02 1 1236 143 143 THR CB C 70.178 0.02 1 1237 143 143 THR N N 124.414 0.05 1 1238 144 144 VAL H H 9.100 0.01 1 1239 144 144 VAL HA H 3.985 0.01 1 1240 144 144 VAL HB H 0.607 0.01 1 1241 144 144 VAL HG1 H 0.841 0.01 2 1242 144 144 VAL HG2 H 0.904 0.01 2 1243 144 144 VAL C C 176.854 0.02 1 1244 144 144 VAL CA C 57.511 0.02 1 1245 144 144 VAL CB C 32.875 0.02 1 1246 144 144 VAL N N 130.081 0.05 1 1247 145 145 GLU H H 8.520 0.01 1 1248 145 145 GLU HA H 4.481 0.01 1 1249 145 145 GLU HB2 H 1.896 0.01 2 1250 145 145 GLU HB3 H 1.851 0.01 2 1251 145 145 GLU HG2 H 2.210 0.01 2 1252 145 145 GLU C C 175.251 0.02 1 1253 145 145 GLU CA C 55.923 0.02 1 1254 145 145 GLU CB C 30.216 0.02 1 1255 145 145 GLU N N 126.573 0.05 1 1256 146 146 ASP H H 8.200 0.01 1 1257 146 146 ASP HA H 4.868 0.01 1 1258 146 146 ASP HB2 H 2.005 0.01 2 1259 146 146 ASP HB3 H 3.116 0.01 2 1260 146 146 ASP C C 174.241 0.02 1 1261 146 146 ASP CA C 52.251 0.02 1 1262 146 146 ASP CB C 46.633 0.02 1 1263 146 146 ASP N N 126.303 0.05 1 1264 147 147 THR H H 7.914 0.01 1 1265 147 147 THR HA H 3.909 0.01 1 1266 147 147 THR HB H 4.148 0.01 1 1267 147 147 THR HG2 H 1.288 0.01 1 1268 147 147 THR C C 175.443 0.02 1 1269 147 147 THR CA C 65.129 0.02 1 1270 147 147 THR CB C 68.594 0.02 1 1271 147 147 THR N N 117.937 0.05 1 1272 148 148 ASN H H 9.843 0.01 1 1273 148 148 ASN HA H 5.128 0.01 1 1274 148 148 ASN HB2 H 3.366 0.01 2 1275 148 148 ASN HB3 H 2.852 0.01 2 1276 148 148 ASN HD21 H 7.194 0.01 2 1277 148 148 ASN HD22 H 7.848 0.01 2 1278 148 148 ASN N N 122.255 0.05 1 1279 148 148 ASN ND2 N 110.651 0.05 1 1280 149 149 PRO HA H 4.340 0.01 1 1281 149 149 PRO HB2 H 1.985 0.01 2 1282 149 149 PRO HB3 H 2.428 0.01 2 1283 149 149 PRO HG2 H 2.073 0.01 2 1284 149 149 PRO HD2 H 3.950 0.01 2 1285 149 149 PRO HD3 H 4.142 0.01 2 1286 149 149 PRO C C 179.026 0.02 1 1287 149 149 PRO CA C 64.191 0.02 1 1288 149 149 PRO CB C 31.708 0.02 1 1289 150 150 ALA H H 7.716 0.01 1 1290 150 150 ALA HA H 3.969 0.01 1 1291 150 150 ALA HB H 1.389 0.01 1 1292 150 150 ALA C C 177.694 0.02 1 1293 150 150 ALA CA C 53.846 0.02 1 1294 150 150 ALA CB C 19.106 0.02 1 1295 150 150 ALA N N 119.287 0.05 1 1296 151 151 LEU H H 8.167 0.01 1 1297 151 151 LEU HA H 4.352 0.01 1 1298 151 151 LEU HB2 H 1.743 0.01 2 1299 151 151 LEU HG H 1.607 0.01 1 1300 151 151 LEU HD1 H 1.151 0.01 1 1301 151 151 LEU HD2 H 0.827 0.01 1 1302 151 151 LEU C C 178.967 0.02 1 1303 151 151 LEU CA C 53.349 0.02 1 1304 151 151 LEU CB C 41.207 0.02 1 1305 151 151 LEU N N 112.540 0.05 1 1306 152 152 THR H H 7.434 0.01 1 1307 152 152 THR HA H 4.301 0.01 1 1308 152 152 THR HB H 4.220 0.01 1 1309 152 152 THR HG2 H 1.119 0.01 1 1310 152 152 THR C C 172.071 0.02 1 1311 152 152 THR CA C 64.796 0.02 1 1312 152 152 THR CB C 68.822 0.02 1 1313 152 152 THR N N 124.954 0.05 1 1314 153 153 HIS H H 8.558 0.01 1 1315 153 153 HIS HA H 5.710 0.01 1 1316 153 153 HIS HB2 H 2.673 0.01 2 1317 153 153 HIS HB3 H 2.110 0.01 2 1318 153 153 HIS HD2 H 5.971 0.01 1 1319 153 153 HIS HE1 H 9.485 0.01 1 1320 153 153 HIS C C 171.328 0.02 1 1321 153 153 HIS CA C 52.643 0.02 1 1322 153 153 HIS CB C 30.425 0.02 1 1323 153 153 HIS N N 120.096 0.05 1 1324 154 154 THR H H 8.571 0.01 1 1325 154 154 THR HA H 5.017 0.01 1 1326 154 154 THR HB H 3.713 0.01 1 1327 154 154 THR HG2 H 1.035 0.01 1 1328 154 154 THR C C 173.100 0.02 1 1329 154 154 THR CA C 60.187 0.02 1 1330 154 154 THR CB C 71.355 0.02 1 1331 154 154 THR N N 116.588 0.05 1 1332 155 155 TYR H H 9.066 0.01 1 1333 155 155 TYR HA H 5.027 0.01 1 1334 155 155 TYR HB2 H 2.578 0.01 2 1335 155 155 TYR HB3 H 2.832 0.01 2 1336 155 155 TYR HD1 H 6.538 0.01 3 1337 155 155 TYR HD2 H 6.538 0.01 3 1338 155 155 TYR HE1 H 6.532 0.01 3 1339 155 155 TYR HE2 H 6.532 0.01 3 1340 155 155 TYR C C 176.624 0.02 1 1341 155 155 TYR CA C 57.168 0.02 1 1342 155 155 TYR CB C 38.764 0.02 1 1343 155 155 TYR N N 125.224 0.05 1 1344 156 156 GLU H H 9.602 0.01 1 1345 156 156 GLU HA H 5.310 0.01 1 1346 156 156 GLU HB2 H 2.006 0.01 2 1347 156 156 GLU HB3 H 2.365 0.01 2 1348 156 156 GLU HG2 H 2.118 0.01 2 1349 156 156 GLU HG3 H 2.281 0.01 2 1350 156 156 GLU C C 172.604 0.02 1 1351 156 156 GLU N N 123.874 0.05 1 1352 157 157 VAL H H 8.054 0.01 1 1353 157 157 VAL HA H 5.276 0.01 1 1354 157 157 VAL HG1 H 0.948 0.01 2 1355 157 157 VAL HG2 H 0.938 0.01 2 1356 157 157 VAL C C 175.213 0.02 1 1357 157 157 VAL CA C 61.756 0.02 1 1358 157 157 VAL CB C 33.623 0.02 1 1359 157 157 VAL N N 122.795 0.05 1 1360 158 158 TRP H H 9.925 0.01 1 1361 158 158 TRP HA H 5.902 0.01 1 1362 158 158 TRP HB2 H 3.112 0.01 2 1363 158 158 TRP HB3 H 3.436 0.01 2 1364 158 158 TRP HD1 H 7.071 0.01 1 1365 158 158 TRP HE3 H 7.392 0.01 1 1366 158 158 TRP HZ2 H 7.236 0.01 1 1367 158 158 TRP HZ3 H 7.437 0.01 1 1368 158 158 TRP HH2 H 7.170 0.01 1 1369 158 158 TRP C C 176.022 0.02 1 1370 158 158 TRP CA C 54.616 0.02 1 1371 158 158 TRP CB C 31.142 0.02 1 1372 158 158 TRP N N 127.652 0.05 1 1373 159 159 GLN H H 9.518 0.01 1 1374 159 159 GLN HA H 5.614 0.01 1 1375 159 159 GLN HB2 H 2.027 0.01 2 1376 159 159 GLN HB3 H 2.219 0.01 2 1377 159 159 GLN HG2 H 2.575 0.01 2 1378 159 159 GLN HG3 H 2.477 0.01 2 1379 159 159 GLN HE21 H 6.824 0.01 2 1380 159 159 GLN HE22 H 7.477 0.01 2 1381 159 159 GLN C C 175.893 0.02 1 1382 159 159 GLN CA C 53.887 0.02 1 1383 159 159 GLN CB C 32.452 0.02 1 1384 159 159 GLN N N 120.366 0.05 1 1385 159 159 GLN NE2 N 111.191 0.05 1 1386 160 160 LYS H H 8.792 0.01 1 1387 160 160 LYS HA H 3.773 0.01 1 1388 160 160 LYS HB2 H 1.560 0.01 2 1389 160 160 LYS HB3 H 1.804 0.01 2 1390 160 160 LYS HG2 H 0.849 0.01 2 1391 160 160 LYS HG3 H 1.365 0.01 2 1392 160 160 LYS C C 174.265 0.02 1 1393 160 160 LYS CA C 61.299 0.02 1 1394 160 160 LYS CB C 33.042 0.02 1 1395 160 160 LYS N N 127.113 0.05 1 1396 161 161 LYS H H 8.546 0.01 1 1397 161 161 LYS HA H 4.148 0.01 1 1398 161 161 LYS HB2 H 1.621 0.01 2 1399 161 161 LYS HB3 H 1.825 0.01 2 1400 161 161 LYS HG2 H 1.233 0.01 2 1401 161 161 LYS HG3 H 1.383 0.01 2 1402 161 161 LYS C C 175.548 0.02 1 1403 161 161 LYS CA C 57.569 0.02 1 1404 161 161 LYS CB C 32.943 0.02 1 1405 161 161 LYS N N 127.113 0.05 1 1406 162 162 ALA H H 7.897 0.01 1 1407 162 162 ALA HB H 1.328 0.01 1 1408 162 162 ALA N N 130.891 0.05 1 stop_ save_ save_assigned_chem_shift_protein_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TRR _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 TRR H1 H 14.850 0.01 1 2 1 1 TRR H21 H 10.460 0.01 1 3 1 1 TRR H22 H 5.900 0.01 1 4 1 1 TRR H41 H 9.180 0.01 1 5 1 1 TRR H42 H 7.180 0.01 1 6 1 1 TRR H6 H 6.520 0.01 1 7 1 1 TRR H71 H 3.220 0.01 1 8 1 1 TRR H72 H 3.740 0.01 1 9 1 1 TRR H12 H 5.886 0.01 1 10 1 1 TRR H16 H 5.886 0.01 1 11 1 1 TRR H171 H 3.899 0.01 1 12 1 1 TRR H172 H 3.899 0.01 1 13 1 1 TRR H173 H 3.899 0.01 1 14 1 1 TRR H181 H 3.849 0.01 1 15 1 1 TRR H182 H 3.849 0.01 1 16 1 1 TRR H183 H 3.849 0.01 1 17 1 1 TRR H191 H 3.448 0.01 1 18 1 1 TRR H192 H 3.448 0.01 1 19 1 1 TRR H193 H 3.448 0.01 1 stop_ save_