data_17125 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE APO-FORM, 25 CONFORMERS ; _BMRB_accession_number 17125 _BMRB_flat_file_name bmr17125.str _Entry_type original _Submission_date 2010-08-12 _Accession_date 2010-08-12 _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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 H_exchange_protection_factors 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 846 "13C chemical shifts" 564 "15N chemical shifts" 152 "H exchange protection factors" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-18 original author . stop_ _Original_release_date 2011-05-18 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'apo DHFR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo DHFR' $DHFR 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 18331.770 _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 17310 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_ #################### # 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' . Escherichia coli NF1 PMT702 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 $DHFR 2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' D2O 100 % '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 1 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % '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-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1 mM '[U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' DMPC/DHPC 5 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _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 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 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 'geometry optimization' stop_ _Details . save_ save_NMRest _Saveframe_category software _Name NMRest _Version . loop_ _Vendor _Address _Electronic_address 'Polshakov VI' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . 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 800 _Details 'MRC Biomedical NMR Centre, London' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'MRC Biomedical NMR Centre, London' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Center for Magnetic Tomography and Spectroscopy, Moscow State University' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details 'MRC Biomedical NMR Centre, London' save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_15N-rejected_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-rejected NOESY' _Sample_label $sample_3 save_ save_2D_IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 288 . 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 TMS C 13 'methyl carbons' ppm 0 external direct . . . 1.0000000 water H 1 protons ppm 4.86 internal direct . . . 1.0000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 external direct . . . 1.0000000 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'apo 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 10.000 0.010 1 2 1 1 THR HA H 4.453 0.003 1 3 1 1 THR HB H 4.376 0.044 1 4 1 1 THR HG2 H 1.256 0.014 . 5 1 1 THR C C 170.249 0.010 1 6 1 1 THR CA C 62.819 0.010 1 7 1 1 THR CB C 69.560 0.037 1 8 1 1 THR N N 123.959 0.141 1 9 2 2 ALA H H 9.027 0.061 1 10 2 2 ALA HA H 6.170 0.032 1 11 2 2 ALA HB H 1.599 0.018 . 12 2 2 ALA C C 176.779 0.010 1 13 2 2 ALA CA C 49.542 0.131 1 14 2 2 ALA CB C 22.127 0.139 1 15 2 2 ALA N N 132.514 0.092 1 16 3 3 PHE H H 8.797 0.042 1 17 3 3 PHE HA H 6.077 0.019 1 18 3 3 PHE HB2 H 3.576 0.009 . 19 3 3 PHE HB3 H 3.339 0.008 2 20 3 3 PHE HD1 H 6.835 0.029 . 21 3 3 PHE HD2 H 6.835 0.029 . 22 3 3 PHE HE1 H 7.143 0.020 . 23 3 3 PHE HE2 H 7.143 0.020 . 24 3 3 PHE HZ H 7.585 0.010 1 25 3 3 PHE C C 174.166 0.010 1 26 3 3 PHE CA C 52.890 0.147 1 27 3 3 PHE CB C 40.485 0.102 1 28 3 3 PHE CD1 C 129.198 0.010 . 29 3 3 PHE CD2 C 129.198 0.010 . 30 3 3 PHE CE1 C 129.856 0.007 . 31 3 3 PHE CE2 C 129.856 0.007 . 32 3 3 PHE N N 120.254 0.210 1 33 4 4 LEU H H 8.834 0.024 1 34 4 4 LEU HA H 6.091 0.011 1 35 4 4 LEU HB2 H 1.963 0.017 . 36 4 4 LEU HB3 H 1.320 0.014 2 37 4 4 LEU HD1 H 1.075 0.020 . 38 4 4 LEU HD2 H 0.684 0.008 . 39 4 4 LEU C C 174.952 0.010 1 40 4 4 LEU CA C 53.468 0.079 1 41 4 4 LEU CB C 46.630 0.107 1 42 4 4 LEU CD1 C 25.504 0.036 2 43 4 4 LEU N N 124.851 0.037 1 44 5 5 TRP H H 8.952 0.019 1 45 5 5 TRP HA H 5.309 0.039 1 46 5 5 TRP HB2 H 3.659 0.024 . 47 5 5 TRP HB3 H 3.659 0.024 . 48 5 5 TRP HD1 H 7.491 0.008 1 49 5 5 TRP HE1 H 11.155 0.004 1 50 5 5 TRP HE3 H 7.209 0.033 1 51 5 5 TRP HZ2 H 7.462 0.009 1 52 5 5 TRP HZ3 H 6.714 0.010 1 53 5 5 TRP CA C 57.511 0.114 1 54 5 5 TRP CB C 32.916 0.178 1 55 5 5 TRP N N 126.082 0.068 1 56 6 6 ALA H H 8.371 0.025 1 57 6 6 ALA HA H 5.655 0.025 1 58 6 6 ALA HB H 1.650 0.025 . 59 6 6 ALA C C 176.238 0.010 1 60 6 6 ALA CA C 49.135 0.018 1 61 6 6 ALA CB C 22.789 0.007 1 62 6 6 ALA N N 121.923 0.066 1 63 7 7 GLN H H 9.169 0.014 1 64 7 7 GLN HA H 6.387 0.021 1 65 7 7 GLN HB2 H 2.454 0.021 . 66 7 7 GLN HB3 H 2.454 0.021 . 67 7 7 GLN HE21 H 6.849 0.010 2 68 7 7 GLN HE22 H 7.750 0.010 2 69 7 7 GLN HG2 H 2.023 0.007 . 70 7 7 GLN HG3 H 2.231 0.015 2 71 7 7 GLN CA C 52.309 0.073 1 72 7 7 GLN CB C 35.136 0.087 1 73 7 7 GLN N N 115.934 0.131 1 74 8 8 ASP H H 8.527 0.025 1 75 8 8 ASP HA H 4.710 0.022 1 76 8 8 ASP HB2 H 4.239 0.010 2 77 8 8 ASP C C 178.595 0.010 1 78 8 8 ASP CA C 52.132 0.010 1 79 8 8 ASP CB C 41.067 0.010 1 80 8 8 ASP N N 121.290 0.081 1 81 9 9 ARG H H 7.797 0.024 1 82 9 9 ARG HA H 4.257 0.014 1 83 9 9 ARG HB2 H 1.932 0.015 . 84 9 9 ARG HB3 H 1.732 0.018 2 85 9 9 ARG HD2 H 3.228 0.011 . 86 9 9 ARG HD3 H 3.228 0.011 . 87 9 9 ARG HE H 7.326 0.024 1 88 9 9 ARG HG2 H 1.541 0.012 . 89 9 9 ARG HG3 H 1.541 0.012 . 90 9 9 ARG C C 176.673 0.010 1 91 9 9 ARG CA C 58.686 0.091 1 92 9 9 ARG CB C 29.231 0.112 1 93 9 9 ARG CD C 43.250 0.141 1 94 9 9 ARG CG C 25.270 0.103 1 95 9 9 ARG N N 115.863 0.147 1 96 9 9 ARG NE N 85.617 0.096 1 97 10 10 ASP H H 8.525 0.023 1 98 10 10 ASP HA H 5.103 0.009 1 99 10 10 ASP HB2 H 3.071 0.016 . 100 10 10 ASP HB3 H 2.781 0.021 2 101 10 10 ASP C C 176.027 0.010 1 102 10 10 ASP CA C 53.891 0.119 1 103 10 10 ASP CB C 42.231 0.107 1 104 10 10 ASP N N 119.326 0.077 1 105 11 11 GLY H H 8.130 0.025 1 106 11 11 GLY HA2 H 3.606 0.018 . 107 11 11 GLY HA3 H 4.589 0.011 2 108 11 11 GLY CA C 45.436 0.241 1 109 11 11 GLY N N 108.109 0.062 1 110 12 12 LEU H H 8.991 0.019 1 111 12 12 LEU HA H 4.552 0.019 1 112 12 12 LEU HB2 H 2.041 0.012 . 113 12 12 LEU HB3 H 2.041 0.012 . 114 12 12 LEU HD1 H 1.037 0.023 . 115 12 12 LEU HD2 H 0.869 0.024 . 116 12 12 LEU HG H 1.816 0.013 1 117 12 12 LEU CB C 43.244 0.034 1 118 12 12 LEU CG C 26.745 0.033 1 119 12 12 LEU N N 124.346 0.072 1 120 13 13 ILE H H 8.919 0.032 1 121 13 13 ILE HA H 5.415 0.029 1 122 13 13 ILE HB H 2.566 0.031 1 123 13 13 ILE HD1 H 1.019 0.011 . 124 13 13 ILE HG2 H 1.436 0.025 . 125 13 13 ILE C C 176.166 0.010 1 126 13 13 ILE CB C 41.151 0.056 1 127 13 13 ILE CD1 C 13.191 0.059 1 128 13 13 ILE CG2 C 18.446 0.021 1 129 13 13 ILE N N 113.481 0.081 1 130 14 14 GLY H H 7.837 0.043 1 131 14 14 GLY C C 174.458 0.010 1 132 14 14 GLY N N 107.228 0.079 1 133 15 15 LYS H H 8.457 0.005 1 134 15 15 LYS HA H 4.461 0.010 1 135 15 15 LYS HB2 H 1.814 0.009 . 136 15 15 LYS HE2 H 3.070 0.010 . 137 15 15 LYS HE3 H 3.070 0.010 . 138 15 15 LYS HG2 H 1.323 0.010 . 139 15 15 LYS C C 172.120 0.010 1 140 15 15 LYS CA C 55.644 0.010 1 141 15 15 LYS CB C 31.657 0.010 1 142 15 15 LYS N N 122.663 0.045 1 143 16 16 ASP H H 10.133 0.044 1 144 16 16 ASP N N 128.524 0.062 1 145 18 18 HIS HE1 H 8.520 0.003 1 146 22 22 HIS HE1 H 8.076 0.028 1 147 22 22 HIS CE1 C 137.549 0.010 1 148 23 23 LEU HA H 4.907 0.010 1 149 24 24 PRO HB2 H 2.250 0.010 2 150 24 24 PRO HG2 H 2.154 0.010 2 151 25 25 ASP H H 8.812 0.014 1 152 25 25 ASP HA H 4.765 0.010 1 153 25 25 ASP HB2 H 3.062 0.010 . 154 25 25 ASP HB3 H 2.780 0.010 2 155 25 25 ASP N N 115.646 0.094 1 156 28 28 HIS HE1 H 7.998 0.016 1 157 28 28 HIS CE1 C 138.049 0.010 1 158 29 29 TYR HA H 4.243 0.006 1 159 29 29 TYR HB2 H 3.039 0.008 . 160 29 29 TYR HB3 H 2.724 0.007 2 161 29 29 TYR HD1 H 6.951 0.032 . 162 29 29 TYR HD2 H 6.951 0.032 . 163 29 29 TYR HE1 H 6.704 0.049 . 164 29 29 TYR HE2 H 6.704 0.049 . 165 29 29 TYR CA C 60.160 0.049 1 166 29 29 TYR CB C 39.172 0.009 1 167 29 29 TYR CD1 C 132.772 0.008 . 168 29 29 TYR CD2 C 132.772 0.008 . 169 30 30 PHE H H 9.194 0.010 1 170 30 30 PHE N N 121.119 0.010 1 171 31 31 ARG H H 8.019 0.010 1 172 31 31 ARG HA H 3.801 0.010 1 173 31 31 ARG HD2 H 3.262 0.010 . 174 31 31 ARG HD3 H 3.262 0.010 . 175 31 31 ARG HE H 7.526 0.004 1 176 31 31 ARG C C 177.729 0.010 1 177 31 31 ARG CD C 43.275 0.010 1 178 31 31 ARG CG C 28.457 0.010 1 179 31 31 ARG CZ C 181.474 0.010 1 180 31 31 ARG N N 120.412 0.010 1 181 31 31 ARG NE N 84.670 0.053 1 182 32 32 ALA H H 8.120 0.026 1 183 32 32 ALA HA H 4.045 0.025 1 184 32 32 ALA HB H 1.426 0.010 . 185 32 32 ALA C C 180.480 0.010 1 186 32 32 ALA CA C 55.038 0.205 1 187 32 32 ALA CB C 17.322 0.130 1 188 32 32 ALA N N 121.927 0.089 1 189 33 33 GLN H H 7.816 0.143 1 190 33 33 GLN HA H 4.273 0.006 1 191 33 33 GLN HB2 H 1.370 0.010 . 192 33 33 GLN HB3 H 1.740 0.007 2 193 33 33 GLN HE21 H 6.089 0.031 2 194 33 33 GLN HE22 H 6.636 0.008 2 195 33 33 GLN HG2 H 1.409 0.005 . 196 33 33 GLN HG3 H 1.546 0.012 2 197 33 33 GLN C C 176.238 0.010 1 198 33 33 GLN N N 111.993 0.108 1 199 33 33 GLN NE2 N 112.061 0.094 1 200 34 34 THR H H 7.285 0.024 1 201 34 34 THR HA H 4.332 0.002 1 202 34 34 THR HB H 3.974 0.017 1 203 34 34 THR HG2 H 0.644 0.285 . 204 34 34 THR CA C 62.328 0.010 1 205 34 34 THR CB C 71.468 0.101 1 206 34 34 THR CG2 C 21.076 0.101 1 207 34 34 THR N N 104.603 0.134 1 208 35 35 VAL H H 7.794 0.010 1 209 35 35 VAL HA H 3.802 0.010 1 210 35 35 VAL HB H 2.159 0.012 1 211 35 35 VAL HG1 H 1.068 0.020 . 212 35 35 VAL HG2 H 1.068 0.020 . 213 35 35 VAL C C 177.051 0.010 1 214 35 35 VAL CA C 64.778 0.022 1 215 35 35 VAL CB C 31.037 0.042 1 216 35 35 VAL CG1 C 20.276 0.024 . 217 35 35 VAL CG2 C 20.276 0.024 . 218 36 36 GLY H H 9.268 0.020 1 219 36 36 GLY HA2 H 4.280 0.010 . 220 36 36 GLY HA3 H 3.982 0.002 2 221 36 36 GLY C C 174.343 0.010 1 222 36 36 GLY CA C 45.789 0.010 1 223 36 36 GLY N N 113.248 0.077 1 224 37 37 LYS H H 7.833 0.032 1 225 37 37 LYS HA H 4.838 0.008 1 226 37 37 LYS HB2 H 1.974 0.021 . 227 37 37 LYS HB3 H 1.974 0.021 . 228 37 37 LYS HE2 H 2.988 0.004 . 229 37 37 LYS HE3 H 2.988 0.004 . 230 37 37 LYS HG2 H 1.402 0.022 . 231 37 37 LYS HG3 H 1.402 0.022 . 232 37 37 LYS CA C 55.097 0.010 1 233 37 37 LYS CB C 33.779 0.010 1 234 37 37 LYS CG C 25.576 0.065 1 235 37 37 LYS N N 120.554 0.044 1 236 38 38 ILE H H 8.627 0.016 1 237 38 38 ILE HA H 4.278 0.027 1 238 38 38 ILE HB H 1.900 0.017 1 239 38 38 ILE HD1 H 1.121 0.014 . 240 38 38 ILE HG12 H 0.830 0.015 . 241 38 38 ILE HG13 H 1.843 0.010 2 242 38 38 ILE HG2 H 0.785 0.019 . 243 38 38 ILE C C 172.905 0.010 1 244 38 38 ILE CB C 37.777 0.068 1 245 38 38 ILE CD1 C 14.331 0.103 1 246 38 38 ILE CG1 C 27.784 0.089 1 247 38 38 ILE CG2 C 19.117 0.052 1 248 39 39 MET H H 9.002 0.029 1 249 39 39 MET HA H 5.381 0.027 1 250 39 39 MET HE H 2.207 0.008 . 251 39 39 MET C C 173.264 0.010 1 252 39 39 MET CA C 53.326 0.046 1 253 39 39 MET CE C 16.886 0.006 1 254 39 39 MET N N 129.791 0.158 1 255 40 40 VAL H H 9.213 0.027 1 256 40 40 VAL HA H 5.154 0.017 1 257 40 40 VAL HB H 1.894 0.012 1 258 40 40 VAL HG1 H 0.776 0.013 . 259 40 40 VAL HG2 H 0.716 0.017 . 260 40 40 VAL C C 175.245 0.010 1 261 40 40 VAL CA C 60.507 0.286 1 262 40 40 VAL CB C 32.622 0.175 1 263 40 40 VAL CG1 C 20.473 0.074 2 264 40 40 VAL CG2 C 21.365 0.072 2 265 40 40 VAL N N 128.778 0.061 1 266 41 41 VAL H H 9.122 0.032 1 267 41 41 VAL HA H 5.546 0.022 1 268 41 41 VAL HB H 2.412 0.011 1 269 41 41 VAL HG1 H 1.241 0.008 . 270 41 41 VAL HG2 H 1.059 0.008 . 271 41 41 VAL C C 175.158 0.010 1 272 41 41 VAL CA C 57.546 0.145 1 273 41 41 VAL CB C 37.478 0.106 1 274 41 41 VAL CG1 C 24.533 0.030 2 275 41 41 VAL CG2 C 18.743 0.035 2 276 41 41 VAL N N 119.664 0.055 1 277 42 42 GLY H H 8.425 0.028 1 278 42 42 GLY HA2 H 4.749 0.015 . 279 42 42 GLY HA3 H 4.200 0.017 2 280 42 42 GLY C C 174.568 0.010 1 281 42 42 GLY CA C 43.732 0.162 1 282 42 42 GLY N N 106.274 0.097 1 283 43 43 ARG H H 8.834 0.023 1 284 43 43 ARG HA H 3.677 0.015 1 285 43 43 ARG HB2 H 1.624 0.009 . 286 43 43 ARG HB3 H 1.402 0.006 2 287 43 43 ARG HD2 H 3.041 0.014 . 288 43 43 ARG HD3 H 2.559 0.016 2 289 43 43 ARG HE H 8.423 0.031 1 290 43 43 ARG HG2 H 1.165 0.006 . 291 43 43 ARG HG3 H 1.165 0.006 . 292 43 43 ARG C C 177.392 0.010 1 293 43 43 ARG CA C 60.628 0.010 1 294 43 43 ARG CB C 30.751 0.039 1 295 43 43 ARG CD C 43.406 0.193 1 296 43 43 ARG CG C 26.118 0.075 1 297 43 43 ARG N N 119.684 0.153 1 298 43 43 ARG NE N 85.401 0.146 1 299 44 44 ARG H H 8.514 0.017 1 300 44 44 ARG HA H 3.970 0.013 1 301 44 44 ARG HB2 H 1.956 0.016 . 302 44 44 ARG HB3 H 1.853 0.025 2 303 44 44 ARG HD2 H 3.263 0.005 . 304 44 44 ARG HD3 H 3.263 0.005 . 305 44 44 ARG HG2 H 1.811 0.010 . 306 44 44 ARG HG3 H 1.691 0.003 2 307 44 44 ARG C C 179.470 0.010 1 308 44 44 ARG CA C 59.220 0.233 1 309 44 44 ARG CB C 29.049 0.007 1 310 44 44 ARG N N 117.318 0.067 1 311 45 45 THR H H 7.842 0.024 1 312 45 45 THR HA H 3.754 0.017 1 313 45 45 THR HB H 4.062 0.012 1 314 45 45 THR HG2 H 1.041 0.011 . 315 45 45 THR C C 176.046 0.010 1 316 45 45 THR CA C 66.803 0.225 1 317 45 45 THR CB C 68.473 0.120 1 318 45 45 THR CG2 C 20.878 0.157 1 319 45 45 THR N N 118.793 0.058 1 320 46 46 TYR H H 8.582 0.025 1 321 46 46 TYR HA H 3.702 0.016 1 322 46 46 TYR HB2 H 3.056 0.012 . 323 46 46 TYR HB3 H 3.056 0.012 . 324 46 46 TYR HD1 H 7.128 0.033 . 325 46 46 TYR HD2 H 7.128 0.033 . 326 46 46 TYR C C 177.082 0.010 1 327 46 46 TYR CA C 61.047 0.173 1 328 46 46 TYR CB C 38.520 0.137 1 329 46 46 TYR N N 124.101 0.067 1 330 47 47 GLU H H 8.161 0.034 1 331 47 47 GLU HA H 3.670 0.011 1 332 47 47 GLU HB2 H 2.178 0.011 . 333 47 47 GLU HB3 H 1.957 0.012 2 334 47 47 GLU HG2 H 2.993 0.005 . 335 47 47 GLU HG3 H 2.405 0.013 2 336 47 47 GLU C C 176.593 0.010 1 337 47 47 GLU CA C 58.326 0.125 1 338 47 47 GLU CB C 28.464 0.127 1 339 47 47 GLU CG C 37.051 0.074 1 340 47 47 GLU N N 112.545 0.082 1 341 48 48 SER H H 7.460 0.024 1 342 48 48 SER HA H 4.370 0.006 1 343 48 48 SER HB2 H 3.928 0.007 . 344 48 48 SER HB3 H 3.928 0.007 . 345 48 48 SER C C 174.988 0.010 1 346 48 48 SER CA C 59.123 0.153 1 347 48 48 SER CB C 56.636 15.200 1 348 48 48 SER N N 114.681 0.065 1 349 49 49 PHE H H 7.369 0.028 1 350 49 49 PHE HA H 5.057 0.028 1 351 49 49 PHE HB2 H 3.136 0.032 . 352 49 49 PHE HB3 H 3.136 0.032 . 353 49 49 PHE HD1 H 7.231 0.014 . 354 49 49 PHE HD2 H 7.231 0.014 . 355 49 49 PHE HZ H 7.230 0.027 1 356 49 49 PHE CA C 53.387 0.010 1 357 49 49 PHE CB C 37.093 0.167 1 358 49 49 PHE N N 125.097 0.051 1 359 50 50 PRO HA H 4.359 0.034 1 360 50 50 PRO HB2 H 2.170 0.018 . 361 50 50 PRO HB3 H 2.066 0.035 2 362 50 50 PRO HD2 H 3.950 0.015 . 363 50 50 PRO HD3 H 3.704 0.010 2 364 50 50 PRO HG2 H 2.295 0.010 . 365 50 50 PRO HG3 H 2.436 0.017 2 366 50 50 PRO C C 176.757 0.010 1 367 50 50 PRO CA C 64.352 0.008 1 368 50 50 PRO CB C 31.523 0.104 1 369 50 50 PRO CD C 50.170 0.162 1 370 50 50 PRO CG C 27.124 0.010 1 371 51 51 LYS H H 7.383 0.030 1 372 51 51 LYS HA H 4.483 0.014 1 373 51 51 LYS HB2 H 1.768 0.017 . 374 51 51 LYS HB3 H 1.674 0.008 2 375 51 51 LYS HE2 H 3.050 0.006 . 376 51 51 LYS HE3 H 3.050 0.006 . 377 51 51 LYS HG2 H 1.420 0.008 . 378 51 51 LYS HG3 H 1.420 0.008 . 379 51 51 LYS C C 173.415 0.010 1 380 51 51 LYS CA C 55.059 0.010 1 381 51 51 LYS CB C 34.152 0.110 1 382 51 51 LYS CE C 41.603 0.021 1 383 51 51 LYS CG C 24.421 0.022 1 384 51 51 LYS N N 116.837 0.122 1 385 52 52 ARG H H 8.364 0.033 1 386 52 52 ARG HA H 4.487 0.018 1 387 52 52 ARG HB2 H 1.433 0.013 . 388 52 52 ARG HB3 H 1.433 0.013 . 389 52 52 ARG HD2 H 2.764 0.002 . 390 52 52 ARG HD3 H 2.494 0.016 2 391 52 52 ARG HE H 6.832 0.025 1 392 52 52 ARG HG2 H 1.161 0.009 . 393 52 52 ARG HG3 H 1.161 0.009 . 394 52 52 ARG CA C 52.702 0.010 1 395 52 52 ARG CB C 30.816 0.115 1 396 52 52 ARG CD C 42.986 0.168 1 397 52 52 ARG CG C 25.076 0.010 1 398 52 52 ARG N N 121.385 0.039 1 399 52 52 ARG NE N 83.308 0.167 1 400 53 53 PRO HA H 4.664 0.024 1 401 53 53 PRO HB2 H 2.506 0.011 . 402 53 53 PRO HB3 H 2.151 0.017 2 403 53 53 PRO HD2 H 3.695 0.003 . 404 53 53 PRO HD3 H 3.793 0.004 2 405 53 53 PRO HG2 H 1.878 0.002 . 406 53 53 PRO HG3 H 2.063 0.006 2 407 53 53 PRO C C 176.688 0.010 1 408 53 53 PRO CA C 62.360 0.012 1 409 53 53 PRO CD C 49.891 0.079 1 410 54 54 LEU H H 9.656 0.031 1 411 54 54 LEU HA H 4.550 0.018 1 412 54 54 LEU HB2 H 1.530 0.008 . 413 54 54 LEU HB3 H 1.178 0.010 2 414 54 54 LEU HD1 H 0.400 0.012 . 415 54 54 LEU HD2 H 0.691 0.012 . 416 54 54 LEU HG H 1.551 0.012 1 417 54 54 LEU CA C 53.097 0.126 1 418 54 54 LEU CB C 40.328 0.081 1 419 54 54 LEU CD1 C 25.743 0.077 2 420 54 54 LEU CD2 C 22.655 0.053 2 421 54 54 LEU CG C 26.559 0.030 1 422 54 54 LEU N N 123.259 0.115 1 423 55 55 PRO HA H 4.625 0.013 1 424 55 55 PRO HB2 H 2.486 0.006 . 425 55 55 PRO HB3 H 2.149 0.002 2 426 55 55 PRO HD2 H 4.044 0.013 . 427 55 55 PRO HD3 H 3.689 0.007 2 428 55 55 PRO HG2 H 2.123 0.013 . 429 55 55 PRO HG3 H 2.123 0.013 . 430 55 55 PRO C C 177.274 0.010 1 431 55 55 PRO CB C 32.796 0.075 1 432 55 55 PRO CD C 48.314 9.589 1 433 55 55 PRO CG C 27.313 0.091 1 434 56 56 GLU H H 9.300 0.037 1 435 56 56 GLU HA H 3.986 0.016 1 436 56 56 GLU HB2 H 2.455 0.021 . 437 56 56 GLU HB3 H 2.248 0.038 2 438 56 56 GLU HG2 H 2.320 0.035 . 439 56 56 GLU HG3 H 2.181 0.022 2 440 56 56 GLU C C 174.387 0.010 1 441 56 56 GLU CA C 57.608 0.047 1 442 56 56 GLU CB C 31.569 0.034 1 443 56 56 GLU CG C 37.273 0.050 1 444 56 56 GLU N N 113.872 0.152 1 445 57 57 ARG H H 7.805 0.018 1 446 57 57 ARG HA H 4.716 0.009 1 447 57 57 ARG HB2 H 2.559 0.042 . 448 57 57 ARG HB3 H 2.154 0.020 2 449 57 57 ARG HG2 H 1.069 0.011 . 450 57 57 ARG HG3 H 1.569 0.010 2 451 57 57 ARG C C 173.972 0.010 1 452 57 57 ARG CA C 55.018 0.010 1 453 57 57 ARG CB C 33.825 0.175 1 454 57 57 ARG N N 113.461 0.070 1 455 58 58 THR H H 8.610 0.024 1 456 58 58 THR HA H 4.496 0.027 1 457 58 58 THR HB H 4.217 0.008 1 458 58 58 THR HG2 H 1.237 0.020 . 459 58 58 THR C C 173.520 0.010 1 460 58 58 THR CA C 62.982 0.257 1 461 58 58 THR CB C 68.556 0.170 1 462 58 58 THR CG2 C 21.174 0.046 1 463 58 58 THR N N 119.329 0.145 1 464 59 59 ASN H H 9.760 0.026 1 465 59 59 ASN HA H 5.112 0.019 1 466 59 59 ASN HB2 H 2.377 0.012 . 467 59 59 ASN HB3 H 3.202 0.011 2 468 59 59 ASN HD21 H 6.983 0.023 2 469 59 59 ASN HD22 H 8.017 0.029 2 470 59 59 ASN C C 171.810 0.010 1 471 59 59 ASN CA C 52.811 0.010 1 472 59 59 ASN CB C 39.526 0.169 1 473 59 59 ASN N N 127.458 0.137 1 474 59 59 ASN ND2 N 111.558 0.073 1 475 60 60 VAL H H 9.329 0.028 1 476 60 60 VAL HA H 4.946 0.020 1 477 60 60 VAL HB H 1.937 0.010 1 478 60 60 VAL HG1 H 0.688 0.010 . 479 60 60 VAL HG2 H 0.442 0.010 . 480 60 60 VAL C C 173.537 0.010 1 481 60 60 VAL CA C 60.206 0.254 1 482 60 60 VAL CB C 32.442 0.049 1 483 60 60 VAL CG1 C 21.419 0.132 2 484 60 60 VAL CG2 C 21.300 0.131 2 485 60 60 VAL N N 126.283 0.115 1 486 61 61 VAL H H 8.790 0.030 1 487 61 61 VAL HA H 4.784 0.011 1 488 61 61 VAL HB H 1.669 0.009 1 489 61 61 VAL HG1 H 0.502 0.009 . 490 61 61 VAL HG2 H -0.008 0.009 . 491 61 61 VAL C C 174.159 0.010 1 492 61 61 VAL CA C 59.498 0.181 1 493 61 61 VAL CB C 32.953 0.163 1 494 61 61 VAL CG1 C 19.788 0.028 2 495 61 61 VAL CG2 C 19.179 0.058 2 496 61 61 VAL N N 126.756 0.067 1 497 62 62 LEU H H 8.252 0.037 1 498 62 62 LEU HA H 4.830 0.022 1 499 62 62 LEU HB2 H 1.622 0.008 . 500 62 62 LEU HB3 H 0.780 0.015 2 501 62 62 LEU HD1 H 0.494 0.008 . 502 62 62 LEU HD2 H 0.494 0.008 . 503 62 62 LEU HG H 1.277 0.010 1 504 62 62 LEU C C 174.823 0.010 1 505 62 62 LEU CA C 52.746 0.019 1 506 62 62 LEU CB C 42.517 0.083 1 507 62 62 LEU CD1 C 23.324 0.086 . 508 62 62 LEU CD2 C 23.324 0.086 . 509 62 62 LEU CG C 27.203 0.066 1 510 62 62 LEU N N 128.842 0.136 1 511 63 63 THR H H 8.562 0.029 1 512 63 63 THR HA H 4.861 0.036 1 513 63 63 THR HB H 3.839 0.010 1 514 63 63 THR HG2 H 1.017 0.016 . 515 63 63 THR CA C 58.553 0.153 1 516 63 63 THR CB C 68.996 0.153 1 517 63 63 THR CG2 C 17.372 0.080 1 518 63 63 THR N N 120.322 0.082 1 519 64 64 HIS HA H 4.798 0.014 1 520 64 64 HIS HB2 H 3.479 0.020 . 521 64 64 HIS HB3 H 3.389 0.026 2 522 64 64 HIS HD2 H 7.433 0.001 1 523 64 64 HIS HE1 H 8.520 0.004 1 524 64 64 HIS CB C 27.670 0.018 1 525 64 64 HIS CD2 C 119.796 0.010 1 526 65 65 GLN H H 8.557 0.017 1 527 65 65 GLN HA H 4.181 0.023 1 528 65 65 GLN HB2 H 2.125 0.020 . 529 65 65 GLN HB3 H 2.125 0.020 . 530 65 65 GLN HE21 H 7.992 0.021 2 531 65 65 GLN HE22 H 6.874 0.027 2 532 65 65 GLN HG2 H 2.429 0.009 . 533 65 65 GLN HG3 H 2.429 0.009 . 534 65 65 GLN C C 176.545 0.010 1 535 65 65 GLN CA C 56.759 0.076 1 536 65 65 GLN CB C 27.667 0.016 1 537 65 65 GLN CG C 32.861 0.018 1 538 65 65 GLN N N 122.724 0.060 1 539 65 65 GLN NE2 N 112.288 0.099 1 540 66 66 GLU H H 8.885 0.026 1 541 66 66 GLU HA H 3.372 0.011 1 542 66 66 GLU HB2 H 2.036 0.035 . 543 66 66 GLU HB3 H 1.952 0.010 2 544 66 66 GLU HG2 H 2.308 0.008 . 545 66 66 GLU HG3 H 2.308 0.008 . 546 66 66 GLU C C 176.447 0.010 1 547 66 66 GLU CA C 58.837 0.115 1 548 66 66 GLU CB C 29.249 0.105 1 549 66 66 GLU N N 128.115 0.062 1 550 67 67 ASP H H 8.494 0.024 1 551 67 67 ASP HA H 4.763 0.011 1 552 67 67 ASP HB2 H 2.948 0.005 . 553 67 67 ASP HB3 H 2.735 0.012 2 554 67 67 ASP C C 114.126 61.809 1 555 67 67 ASP CA C 52.491 0.242 1 556 67 67 ASP CB C 39.766 0.043 1 557 67 67 ASP N N 116.244 0.089 1 558 68 68 TYR H H 7.245 0.024 1 559 68 68 TYR HA H 4.237 0.011 1 560 68 68 TYR HB2 H 3.030 0.019 . 561 68 68 TYR HB3 H 2.704 0.012 2 562 68 68 TYR HD1 H 7.003 0.033 . 563 68 68 TYR HD2 H 7.003 0.033 . 564 68 68 TYR HE1 H 6.776 0.042 . 565 68 68 TYR HE2 H 6.776 0.042 . 566 68 68 TYR C C 174.660 0.010 1 567 68 68 TYR CA C 60.606 0.094 1 568 68 68 TYR CB C 39.253 0.154 1 569 68 68 TYR CD1 C 132.241 0.049 . 570 68 68 TYR CD2 C 132.241 0.049 . 571 68 68 TYR CE1 C 118.289 0.524 . 572 68 68 TYR CE2 C 118.289 0.524 . 573 68 68 TYR N N 121.602 0.045 1 574 69 69 GLN H H 7.777 0.028 1 575 69 69 GLN HA H 4.381 0.017 1 576 69 69 GLN HB2 H 1.969 0.012 . 577 69 69 GLN HB3 H 1.821 0.012 2 578 69 69 GLN HE21 H 7.489 0.019 2 579 69 69 GLN HE22 H 6.871 0.005 2 580 69 69 GLN HG2 H 2.369 0.015 . 581 69 69 GLN HG3 H 2.369 0.015 . 582 69 69 GLN C C 173.501 0.010 1 583 69 69 GLN CA C 54.431 0.008 1 584 69 69 GLN CB C 30.719 0.064 1 585 69 69 GLN CG C 33.228 0.023 1 586 69 69 GLN N N 126.435 0.067 1 587 69 69 GLN NE2 N 113.115 0.087 1 588 70 70 ALA H H 8.553 0.039 1 589 70 70 ALA HA H 4.436 0.023 1 590 70 70 ALA HB H 1.165 0.011 . 591 70 70 ALA C C 174.769 0.010 1 592 70 70 ALA CA C 51.013 0.265 1 593 70 70 ALA CB C 19.697 0.134 1 594 70 70 ALA N N 127.098 0.113 1 595 71 71 GLN H H 8.685 0.025 1 596 71 71 GLN HA H 4.177 0.010 1 597 71 71 GLN HB2 H 2.141 0.010 . 598 71 71 GLN HB3 H 2.141 0.010 . 599 71 71 GLN HG2 H 2.492 0.011 . 600 71 71 GLN HG3 H 2.492 0.011 . 601 71 71 GLN C C 177.705 0.010 1 602 71 71 GLN CA C 57.983 0.055 1 603 71 71 GLN CB C 27.763 0.154 1 604 71 71 GLN CG C 33.192 0.040 1 605 71 71 GLN N N 123.790 0.085 1 606 72 72 GLY H H 9.128 0.032 1 607 72 72 GLY HA2 H 4.368 0.012 . 608 72 72 GLY HA3 H 3.816 0.011 2 609 72 72 GLY C C 172.547 0.010 1 610 72 72 GLY CA C 45.130 0.197 1 611 72 72 GLY N N 113.911 0.068 1 612 73 73 ALA H H 8.130 0.026 1 613 73 73 ALA HA H 4.932 0.010 1 614 73 73 ALA HB H 1.233 0.013 . 615 73 73 ALA C C 175.912 0.010 1 616 73 73 ALA CA C 49.729 0.118 1 617 73 73 ALA CB C 20.464 0.084 1 618 73 73 ALA N N 123.608 0.121 1 619 74 74 VAL H H 8.875 0.031 1 620 74 74 VAL HA H 4.075 0.010 1 621 74 74 VAL HB H 1.785 0.011 1 622 74 74 VAL HG1 H 0.539 0.013 . 623 74 74 VAL HG2 H 0.698 0.009 . 624 74 74 VAL C C 174.413 0.010 1 625 74 74 VAL CA C 61.935 0.367 1 626 74 74 VAL CB C 32.484 0.084 1 627 74 74 VAL CG1 C 19.805 0.032 2 628 74 74 VAL CG2 C 19.755 0.118 2 629 74 74 VAL N N 123.658 0.088 1 630 75 75 VAL H H 8.615 0.031 1 631 75 75 VAL HA H 4.756 0.014 1 632 75 75 VAL HB H 2.062 0.013 1 633 75 75 VAL HG1 H 0.954 0.008 . 634 75 75 VAL HG2 H 0.890 0.015 . 635 75 75 VAL C C 176.156 0.010 1 636 75 75 VAL CA C 61.491 0.151 1 637 75 75 VAL CB C 32.039 0.137 1 638 75 75 VAL CG1 C 21.919 0.064 2 639 75 75 VAL CG2 C 21.632 0.030 2 640 75 75 VAL N N 127.798 0.072 1 641 76 76 VAL H H 8.892 0.029 1 642 76 76 VAL HA H 4.489 0.010 1 643 76 76 VAL HB H 2.287 0.010 1 644 76 76 VAL HG1 H 0.750 0.012 . 645 76 76 VAL HG2 H 0.625 0.014 . 646 76 76 VAL C C 175.192 0.010 1 647 76 76 VAL CA C 58.096 0.285 1 648 76 76 VAL CB C 35.187 0.145 1 649 76 76 VAL CG1 C 21.548 0.034 2 650 76 76 VAL CG2 C 18.626 0.058 2 651 76 76 VAL N N 120.555 0.072 1 652 77 77 HIS H H 8.928 0.035 1 653 77 77 HIS HA H 5.597 0.019 1 654 77 77 HIS HB2 H 3.610 0.011 . 655 77 77 HIS HB3 H 3.137 0.013 2 656 77 77 HIS HD2 H 7.437 0.016 1 657 77 77 HIS HE1 H 8.483 0.013 1 658 77 77 HIS C C 173.928 0.010 1 659 77 77 HIS CA C 53.794 0.105 1 660 77 77 HIS CB C 29.873 0.175 1 661 77 77 HIS CD2 C 121.957 0.010 1 662 77 77 HIS CE1 C 136.183 0.010 1 663 77 77 HIS N N 113.761 0.115 1 664 78 78 ASP H H 7.422 0.028 1 665 78 78 ASP HA H 4.657 0.019 1 666 78 78 ASP HB2 H 3.058 0.015 . 667 78 78 ASP HB3 H 3.058 0.015 . 668 78 78 ASP C C 174.770 0.010 1 669 78 78 ASP CA C 52.870 0.004 1 670 78 78 ASP CB C 42.646 0.114 1 671 78 78 ASP N N 115.056 0.153 1 672 79 79 VAL H H 8.432 0.034 1 673 79 79 VAL HA H 3.476 0.013 1 674 79 79 VAL HB H 1.890 0.012 1 675 79 79 VAL HG1 H 0.680 0.011 . 676 79 79 VAL HG2 H 0.680 0.011 . 677 79 79 VAL C C 177.904 0.010 1 678 79 79 VAL CA C 66.065 0.111 1 679 79 79 VAL CB C 31.560 0.129 1 680 79 79 VAL CG1 C 21.855 0.239 2 681 79 79 VAL CG2 C 21.203 0.061 2 682 79 79 VAL N N 119.131 0.135 1 683 80 80 ALA H H 8.484 0.016 1 684 80 80 ALA HA H 4.421 0.019 1 685 80 80 ALA HB H 1.606 0.009 . 686 80 80 ALA C C 71.681 77.396 1 687 80 80 ALA CA C 55.370 0.132 1 688 80 80 ALA CB C 17.002 0.164 1 689 80 80 ALA N N 123.535 0.048 1 690 81 81 ALA H H 8.417 0.015 1 691 81 81 ALA HA H 4.395 0.041 1 692 81 81 ALA HB H 1.750 0.017 . 693 81 81 ALA C C 181.638 0.010 1 694 81 81 ALA CA C 54.940 0.072 1 695 81 81 ALA CB C 18.834 0.079 1 696 81 81 ALA N N 120.980 0.104 1 697 82 82 VAL H H 7.809 0.038 1 698 82 82 VAL HA H 3.624 0.012 1 699 82 82 VAL HB H 2.607 0.016 1 700 82 82 VAL HG1 H 0.867 0.019 . 701 82 82 VAL HG2 H 1.192 0.007 . 702 82 82 VAL C C 177.741 0.010 1 703 82 82 VAL CA C 66.940 0.143 1 704 82 82 VAL CB C 30.528 0.060 1 705 82 82 VAL CG1 C 22.125 0.104 2 706 82 82 VAL CG2 C 23.658 0.138 2 707 82 82 VAL N N 120.581 0.030 1 708 83 83 PHE H H 7.974 0.036 1 709 83 83 PHE HA H 4.635 0.016 1 710 83 83 PHE HB2 H 3.435 0.016 . 711 83 83 PHE HB3 H 3.107 0.017 2 712 83 83 PHE HD1 H 7.483 0.020 . 713 83 83 PHE HD2 H 7.483 0.020 . 714 83 83 PHE HE1 H 7.586 0.010 . 715 83 83 PHE HE2 H 7.586 0.010 . 716 83 83 PHE C C 178.859 0.010 1 717 83 83 PHE CA C 61.754 0.324 1 718 83 83 PHE CB C 37.883 0.096 1 719 83 83 PHE CD1 C 130.804 0.040 . 720 83 83 PHE CD2 C 130.804 0.040 . 721 83 83 PHE N N 118.096 0.054 1 722 84 84 ALA H H 8.801 0.029 1 723 84 84 ALA HA H 4.349 0.019 1 724 84 84 ALA HB H 1.675 0.008 . 725 84 84 ALA C C 180.048 0.010 1 726 84 84 ALA CA C 55.342 0.003 1 727 84 84 ALA CB C 17.664 0.149 1 728 84 84 ALA N N 122.976 0.064 1 729 85 85 TYR H H 7.895 0.029 1 730 85 85 TYR HA H 4.246 0.014 1 731 85 85 TYR HB2 H 3.363 0.008 . 732 85 85 TYR HB3 H 3.267 0.020 2 733 85 85 TYR HD1 H 7.105 0.025 . 734 85 85 TYR HD2 H 7.105 0.025 . 735 85 85 TYR HE1 H 6.654 0.012 . 736 85 85 TYR HE2 H 6.654 0.012 . 737 85 85 TYR C C 178.961 0.010 1 738 85 85 TYR CA C 62.285 0.150 1 739 85 85 TYR CB C 38.037 0.121 1 740 85 85 TYR CD1 C 132.033 0.051 . 741 85 85 TYR CD2 C 132.033 0.051 . 742 85 85 TYR CE1 C 117.819 0.492 . 743 85 85 TYR CE2 C 117.819 0.492 . 744 85 85 TYR N N 120.554 0.032 1 745 86 86 ALA H H 8.974 0.022 1 746 86 86 ALA HA H 4.052 0.014 1 747 86 86 ALA HB H 1.851 0.013 . 748 86 86 ALA C C 180.644 0.010 1 749 86 86 ALA CA C 55.511 0.175 1 750 86 86 ALA CB C 17.729 0.121 1 751 86 86 ALA N N 123.178 0.108 1 752 87 87 LYS H H 8.305 0.026 1 753 87 87 LYS HA H 4.174 0.012 1 754 87 87 LYS HB2 H 2.084 0.010 . 755 87 87 LYS HB3 H 2.084 0.010 . 756 87 87 LYS HD2 H 1.851 0.030 . 757 87 87 LYS HD3 H 1.851 0.030 . 758 87 87 LYS HE2 H 3.084 0.008 . 759 87 87 LYS HE3 H 3.084 0.008 . 760 87 87 LYS HG2 H 1.770 0.009 . 761 87 87 LYS HG3 H 1.656 0.004 2 762 87 87 LYS C C 178.276 0.010 1 763 87 87 LYS CA C 58.770 0.114 1 764 87 87 LYS CB C 32.247 0.097 1 765 87 87 LYS CD C 28.892 0.011 1 766 87 87 LYS CE C 41.703 0.060 1 767 87 87 LYS CG C 25.139 0.066 1 768 87 87 LYS N N 118.129 0.035 1 769 88 88 GLN H H 7.321 0.025 1 770 88 88 GLN HA H 4.180 0.016 1 771 88 88 GLN HB2 H 1.956 0.005 . 772 88 88 GLN HB3 H 1.956 0.005 . 773 88 88 GLN HE21 H 6.927 0.007 2 774 88 88 GLN HE22 H 7.421 0.018 2 775 88 88 GLN HG2 H 2.521 0.014 . 776 88 88 GLN HG3 H 2.406 0.023 2 777 88 88 GLN C C 174.804 0.010 1 778 88 88 GLN CA C 55.934 0.135 1 779 88 88 GLN CB C 28.705 0.090 1 780 88 88 GLN CG C 32.886 0.032 1 781 88 88 GLN N N 114.885 0.069 1 782 88 88 GLN NE2 N 112.199 0.076 1 783 89 89 HIS H H 7.644 0.031 1 784 89 89 HIS HA H 4.892 0.009 1 785 89 89 HIS HB2 H 3.615 0.008 . 786 89 89 HIS HB3 H 2.787 0.013 2 787 89 89 HIS HD2 H 6.627 0.010 1 788 89 89 HIS HE1 H 8.397 0.013 1 789 89 89 HIS CA C 53.530 0.065 1 790 89 89 HIS CB C 28.947 0.015 1 791 89 89 HIS CD2 C 120.176 0.010 1 792 89 89 HIS CE1 C 135.759 0.010 1 793 89 89 HIS N N 118.136 0.141 1 794 90 90 PRO HA H 4.640 0.007 1 795 90 90 PRO HB2 H 2.198 0.008 . 796 90 90 PRO HB3 H 2.362 0.009 2 797 90 90 PRO HD2 H 3.414 0.026 . 798 90 90 PRO HD3 H 3.599 0.024 2 799 90 90 PRO HG2 H 1.986 0.009 . 800 90 90 PRO HG3 H 2.098 0.018 2 801 90 90 PRO C C 176.543 0.010 1 802 90 90 PRO CA C 64.370 0.089 1 803 90 90 PRO CB C 31.597 0.044 1 804 90 90 PRO CD C 49.776 0.062 1 805 90 90 PRO CG C 26.514 0.136 1 806 91 91 ASP H H 8.997 0.030 1 807 91 91 ASP HA H 4.626 0.012 1 808 91 91 ASP HB2 H 2.839 0.019 . 809 91 91 ASP HB3 H 2.839 0.019 . 810 91 91 ASP C C 175.546 0.010 1 811 91 91 ASP CA C 54.239 0.010 1 812 91 91 ASP CB C 39.664 0.141 1 813 91 91 ASP N N 117.048 0.062 1 814 92 92 GLN H H 7.970 0.034 1 815 92 92 GLN HA H 4.967 0.014 1 816 92 92 GLN HB2 H 2.115 0.014 . 817 92 92 GLN HB3 H 2.115 0.014 . 818 92 92 GLN HE21 H 7.018 0.030 2 819 92 92 GLN HE22 H 6.267 0.021 2 820 92 92 GLN HG2 H 2.470 0.016 . 821 92 92 GLN HG3 H 2.320 0.012 2 822 92 92 GLN CA C 55.003 0.010 1 823 92 92 GLN CB C 33.284 0.130 1 824 92 92 GLN CG C 35.217 0.047 1 825 92 92 GLN N N 119.516 0.069 1 826 92 92 GLN NE2 N 108.557 0.033 . 827 93 93 GLU H H 8.581 0.035 1 828 94 94 LEU H H 8.758 0.003 1 829 94 94 LEU HA H 5.101 0.010 1 830 94 94 LEU HB2 H 1.806 0.010 . 831 94 94 LEU HB3 H 1.640 0.017 2 832 94 94 LEU HD1 H 0.871 0.010 . 833 94 94 LEU HD2 H 0.871 0.010 . 834 94 94 LEU HG H 1.302 0.002 1 835 94 94 LEU C C 176.474 0.010 1 836 94 94 LEU CA C 54.460 0.278 1 837 94 94 LEU CB C 44.642 0.071 1 838 94 94 LEU CD1 C 25.266 0.104 . 839 94 94 LEU CD2 C 25.266 0.104 . 840 95 95 VAL H H 9.600 0.030 1 841 95 95 VAL HA H 4.927 0.014 1 842 95 95 VAL HB H 1.944 0.025 1 843 95 95 VAL HG1 H 0.978 0.028 . 844 95 95 VAL HG2 H 0.978 0.028 . 845 95 95 VAL C C 172.493 0.010 1 846 95 95 VAL CA C 60.801 0.230 1 847 95 95 VAL CB C 34.323 0.076 1 848 95 95 VAL CG1 C 21.430 0.079 . 849 95 95 VAL CG2 C 21.430 0.079 . 850 95 95 VAL N N 126.818 0.036 1 851 96 96 ILE H H 9.868 0.033 1 852 96 96 ILE HA H 4.646 0.011 1 853 96 96 ILE HB H 2.622 0.011 1 854 96 96 ILE HD1 H 0.023 0.015 . 855 96 96 ILE HG12 H 1.476 0.007 . 856 96 96 ILE HG13 H 0.981 0.008 2 857 96 96 ILE HG2 H 0.609 0.007 . 858 96 96 ILE C C 175.969 0.010 1 859 96 96 ILE CA C 58.799 0.026 1 860 96 96 ILE CB C 36.198 0.034 1 861 96 96 ILE CD1 C 9.763 0.035 1 862 96 96 ILE CG1 C 27.567 0.061 1 863 96 96 ILE CG2 C 20.075 0.040 1 864 96 96 ILE N N 128.678 0.235 1 865 97 97 ALA H H 9.101 0.037 1 866 97 97 ALA HA H 5.847 0.015 1 867 97 97 ALA HB H 1.687 0.009 . 868 97 97 ALA CA C 50.565 0.012 1 869 97 97 ALA CB C 18.948 0.121 1 870 97 97 ALA N N 128.685 0.065 1 871 98 98 GLY H H 5.958 0.028 1 872 98 98 GLY HA2 H 2.355 0.013 . 873 98 98 GLY HA3 H 4.119 0.014 2 874 98 98 GLY C C 173.800 0.010 1 875 98 98 GLY CA C 42.404 0.179 1 876 98 98 GLY N N 103.721 0.056 1 877 99 99 GLY H H 7.635 0.024 1 878 99 99 GLY HA2 H 4.098 0.010 . 879 99 99 GLY HA3 H 4.069 0.029 2 880 99 99 GLY C C 175.130 0.010 1 881 99 99 GLY CA C 45.689 0.016 1 882 99 99 GLY N N 107.681 0.100 1 883 100 100 ALA H H 9.294 0.030 1 884 100 100 ALA HA H 4.116 0.016 1 885 100 100 ALA HB H 1.580 0.009 . 886 100 100 ALA C C 178.630 0.010 1 887 100 100 ALA CA C 56.767 0.099 1 888 100 100 ALA CB C 18.034 0.050 1 889 100 100 ALA N N 124.306 0.051 1 890 101 101 GLN H H 9.099 0.027 1 891 101 101 GLN HA H 4.246 0.019 1 892 101 101 GLN HB2 H 2.195 0.007 . 893 101 101 GLN HB3 H 2.195 0.007 . 894 101 101 GLN HE21 H 7.770 0.032 2 895 101 101 GLN HE22 H 7.263 0.041 2 896 101 101 GLN HG2 H 2.641 0.013 . 897 101 101 GLN HG3 H 2.477 0.013 2 898 101 101 GLN C C 178.154 0.010 1 899 101 101 GLN CA C 58.836 0.236 1 900 101 101 GLN CB C 27.631 0.075 1 901 101 101 GLN CG C 33.737 0.023 1 902 101 101 GLN N N 115.827 0.133 1 903 101 101 GLN NE2 N 113.545 0.040 . 904 102 102 ILE H H 7.347 0.021 1 905 102 102 ILE HA H 3.908 0.019 1 906 102 102 ILE HB H 1.913 0.015 1 907 102 102 ILE HD1 H 0.741 0.014 . 908 102 102 ILE HG12 H 1.564 0.014 . 909 102 102 ILE HG13 H 1.325 0.017 2 910 102 102 ILE HG2 H 0.774 0.004 . 911 102 102 ILE C C 178.065 0.010 1 912 102 102 ILE CA C 61.206 0.010 1 913 102 102 ILE CB C 34.366 0.029 1 914 102 102 ILE CD1 C 8.675 0.025 1 915 102 102 ILE CG2 C 17.673 0.076 1 916 102 102 ILE N N 122.344 0.111 1 917 103 103 PHE H H 7.818 0.021 1 918 103 103 PHE HA H 4.119 0.014 1 919 103 103 PHE HB2 H 2.839 0.014 . 920 103 103 PHE HB3 H 2.610 0.009 2 921 103 103 PHE HD1 H 5.941 0.021 . 922 103 103 PHE HD2 H 5.941 0.021 . 923 103 103 PHE HE1 H 7.139 0.011 . 924 103 103 PHE HE2 H 7.139 0.011 . 925 103 103 PHE HZ H 7.494 0.011 1 926 103 103 PHE C C 178.718 0.010 1 927 103 103 PHE CA C 59.760 0.309 1 928 103 103 PHE CB C 37.085 0.082 1 929 103 103 PHE CD1 C 129.829 0.121 . 930 103 103 PHE CD2 C 129.829 0.121 . 931 103 103 PHE CE1 C 130.224 0.052 . 932 103 103 PHE CE2 C 130.224 0.052 . 933 103 103 PHE CZ C 130.047 0.010 1 934 103 103 PHE N N 118.218 0.108 1 935 104 104 THR H H 8.498 0.029 1 936 104 104 THR HA H 4.304 0.012 1 937 104 104 THR HB H 3.813 0.009 1 938 104 104 THR HG2 H 1.341 0.007 . 939 104 104 THR C C 176.142 0.010 1 940 104 104 THR CA C 67.657 0.322 1 941 104 104 THR CB C 67.646 0.453 1 942 104 104 THR CG2 C 21.640 0.039 1 943 104 104 THR N N 114.887 0.050 1 944 105 105 ALA H H 7.403 0.025 1 945 105 105 ALA HA H 4.175 0.006 1 946 105 105 ALA HB H 1.428 0.012 . 947 105 105 ALA C C 178.259 0.010 1 948 105 105 ALA CA C 54.949 0.060 1 949 105 105 ALA CB C 17.310 0.099 1 950 105 105 ALA N N 122.958 0.067 1 951 106 106 PHE H H 7.559 0.034 1 952 106 106 PHE HA H 5.046 0.015 1 953 106 106 PHE HB2 H 3.993 0.023 . 954 106 106 PHE HB3 H 3.078 0.016 2 955 106 106 PHE HD1 H 7.725 0.025 . 956 106 106 PHE HD2 H 7.725 0.025 . 957 106 106 PHE HE1 H 6.896 0.021 . 958 106 106 PHE HE2 H 6.896 0.021 . 959 106 106 PHE HZ H 6.952 0.032 1 960 106 106 PHE C C 177.135 0.010 1 961 106 106 PHE CA C 59.197 0.010 1 962 106 106 PHE CB C 42.192 0.083 1 963 106 106 PHE CD1 C 132.171 0.036 . 964 106 106 PHE CD2 C 132.171 0.036 . 965 106 106 PHE CE1 C 130.458 0.030 . 966 106 106 PHE CE2 C 130.458 0.030 . 967 106 106 PHE CZ C 127.709 0.084 1 968 106 106 PHE N N 113.022 0.142 1 969 107 107 LYS H H 7.669 0.027 1 970 107 107 LYS HA H 4.170 0.013 1 971 107 107 LYS HB2 H 2.130 0.022 . 972 107 107 LYS HB3 H 2.130 0.022 . 973 107 107 LYS HD2 H 1.873 0.006 . 974 107 107 LYS HD3 H 1.873 0.006 . 975 107 107 LYS HE2 H 3.182 0.011 . 976 107 107 LYS HE3 H 3.182 0.011 . 977 107 107 LYS HG2 H 1.745 0.004 . 978 107 107 LYS HG3 H 1.479 0.010 2 979 107 107 LYS C C 176.100 0.010 1 980 107 107 LYS CA C 60.730 0.124 1 981 107 107 LYS CB C 31.624 0.100 1 982 107 107 LYS CG C 23.376 0.032 1 983 107 107 LYS N N 121.163 0.140 1 984 108 108 ASP H H 8.757 0.023 1 985 108 108 ASP HA H 4.912 0.001 1 986 108 108 ASP HB2 H 2.921 0.022 . 987 108 108 ASP HB3 H 2.627 0.010 2 988 108 108 ASP C C 176.055 0.010 1 989 108 108 ASP CA C 55.558 0.010 1 990 108 108 ASP CB C 40.705 0.163 1 991 108 108 ASP N N 118.749 0.061 1 992 109 109 ASP H H 8.051 0.022 1 993 109 109 ASP HA H 5.001 0.030 1 994 109 109 ASP HB2 H 3.242 0.021 . 995 109 109 ASP HB3 H 2.760 0.010 2 996 109 109 ASP C C 174.986 0.010 1 997 109 109 ASP CA C 55.301 0.171 1 998 109 109 ASP CB C 44.546 0.099 1 999 109 109 ASP N N 118.497 0.088 1 1000 110 110 VAL H H 7.113 0.024 1 1001 110 110 VAL HA H 3.960 0.013 1 1002 110 110 VAL HB H 1.346 0.014 1 1003 110 110 VAL HG1 H 0.441 0.007 . 1004 110 110 VAL HG2 H 0.496 0.010 . 1005 110 110 VAL C C 173.256 0.010 1 1006 110 110 VAL CA C 61.543 0.344 1 1007 110 110 VAL CB C 32.432 0.105 1 1008 110 110 VAL CG1 C 24.499 0.034 2 1009 110 110 VAL N N 117.800 0.140 1 1010 111 111 ASP H H 8.624 0.027 1 1011 111 111 ASP HA H 5.084 0.027 1 1012 111 111 ASP HB2 H 3.104 0.023 . 1013 111 111 ASP HB3 H 2.820 0.006 2 1014 111 111 ASP C C 175.375 0.010 1 1015 111 111 ASP CA C 54.617 0.088 1 1016 111 111 ASP CB C 43.499 0.133 1 1017 111 111 ASP N N 121.967 0.150 1 1018 112 112 THR H H 7.889 0.036 1 1019 112 112 THR HA H 5.718 0.017 1 1020 112 112 THR HB H 3.991 0.015 1 1021 112 112 THR HG2 H 1.495 0.014 . 1022 112 112 THR C C 172.033 0.010 1 1023 112 112 THR CA C 61.713 0.180 1 1024 112 112 THR CB C 72.961 0.134 1 1025 112 112 THR CG2 C 21.096 0.081 1 1026 112 112 THR N N 118.132 0.193 1 1027 113 113 LEU H H 9.679 0.029 1 1028 113 113 LEU HA H 5.096 0.011 1 1029 113 113 LEU HB2 H 1.951 0.011 . 1030 113 113 LEU HB3 H 1.481 0.020 2 1031 113 113 LEU HD1 H -0.909 0.006 . 1032 113 113 LEU HD2 H 0.367 0.009 . 1033 113 113 LEU HG H 1.000 0.012 1 1034 113 113 LEU C C 174.231 0.010 1 1035 113 113 LEU CA C 53.294 0.091 1 1036 113 113 LEU CB C 41.134 0.101 1 1037 113 113 LEU CD1 C 23.684 0.043 2 1038 113 113 LEU CD2 C 22.572 0.076 2 1039 113 113 LEU CG C 26.324 0.090 1 1040 113 113 LEU N N 125.700 0.065 1 1041 114 114 LEU H H 9.365 0.028 1 1042 114 114 LEU HA H 5.362 0.016 1 1043 114 114 LEU HB2 H 2.599 0.038 . 1044 114 114 LEU HB3 H 1.498 0.016 2 1045 114 114 LEU HD1 H 1.033 0.010 . 1046 114 114 LEU HD2 H 1.143 0.003 . 1047 114 114 LEU HG H 1.811 0.008 1 1048 114 114 LEU C C 174.288 0.010 1 1049 114 114 LEU CA C 53.441 0.080 1 1050 114 114 LEU CB C 41.455 0.074 1 1051 114 114 LEU CD1 C 26.020 0.062 2 1052 114 114 LEU CD2 C 24.867 0.060 2 1053 114 114 LEU N N 126.460 0.087 1 1054 115 115 VAL H H 8.053 0.034 1 1055 115 115 VAL HA H 4.457 0.017 1 1056 115 115 VAL HB H 0.953 0.010 1 1057 115 115 VAL HG1 H 0.102 0.011 . 1058 115 115 VAL HG2 H 0.664 0.012 . 1059 115 115 VAL C C 174.361 0.010 1 1060 115 115 VAL CA C 58.513 0.084 1 1061 115 115 VAL CB C 34.382 0.069 1 1062 115 115 VAL CG1 C 19.497 0.081 2 1063 115 115 VAL CG2 C 21.535 0.057 2 1064 115 115 VAL N N 122.021 0.148 1 1065 116 116 THR H H 8.446 0.027 1 1066 116 116 THR HA H 4.957 0.029 1 1067 116 116 THR HB H 4.097 0.012 1 1068 116 116 THR HG2 H 0.682 0.009 . 1069 116 116 THR C C 173.100 0.010 1 1070 116 116 THR CA C 59.952 0.189 1 1071 116 116 THR CB C 68.489 0.315 1 1072 116 116 THR CG2 C 21.246 0.072 1 1073 116 116 THR N N 124.687 0.063 1 1074 117 117 ARG H H 9.310 0.026 1 1075 117 117 ARG HA H 4.907 0.010 1 1076 117 117 ARG HB2 H 1.841 0.012 . 1077 117 117 ARG HB3 H 1.508 0.011 2 1078 117 117 ARG HD2 H 3.273 0.004 . 1079 117 117 ARG HD3 H 3.028 0.021 2 1080 117 117 ARG HG2 H 1.287 0.010 . 1081 117 117 ARG HG3 H 1.194 0.010 2 1082 117 117 ARG C C 176.078 0.010 1 1083 117 117 ARG CA C 54.117 0.129 1 1084 117 117 ARG CB C 31.365 0.071 1 1085 117 117 ARG CD C 41.530 0.010 1 1086 117 117 ARG N N 126.877 0.236 1 1087 118 118 LEU H H 9.166 0.028 1 1088 118 118 LEU HA H 4.706 0.024 1 1089 118 118 LEU HB2 H 1.888 0.018 . 1090 118 118 LEU HB3 H 1.888 0.018 . 1091 118 118 LEU HD1 H 0.027 0.021 . 1092 118 118 LEU HD2 H -0.089 0.058 . 1093 118 118 LEU HG H 1.183 0.007 1 1094 118 118 LEU C C 174.427 0.010 1 1095 118 118 LEU CB C 42.334 0.080 1 1096 118 118 LEU N N 129.678 0.072 1 1097 119 119 ALA H H 8.391 0.025 1 1098 119 119 ALA HA H 4.147 0.009 1 1099 119 119 ALA HB H 1.489 0.016 . 1100 119 119 ALA C C 179.625 0.010 1 1101 119 119 ALA CB C 19.032 0.054 1 1102 119 119 ALA N N 121.624 0.230 1 1103 120 120 GLY H H 8.086 0.017 1 1104 120 120 GLY HA2 H 4.317 0.012 . 1105 120 120 GLY HA3 H 3.689 0.010 2 1106 120 120 GLY CA C 43.889 0.014 1 1107 120 120 GLY N N 104.020 0.039 1 1108 121 121 SER H H 7.864 0.038 1 1109 121 121 SER HA H 5.125 0.015 1 1110 121 121 SER HB2 H 3.669 0.013 . 1111 121 121 SER HB3 H 3.669 0.013 . 1112 121 121 SER CA C 56.106 0.060 1 1113 121 121 SER CB C 64.327 0.131 1 1114 121 121 SER N N 112.395 0.010 1 1115 122 122 PHE H H 9.812 0.015 1 1116 122 122 PHE HA H 4.891 0.007 1 1117 122 122 PHE HB2 H 3.424 0.007 . 1118 122 122 PHE HB3 H 3.051 0.007 2 1119 122 122 PHE HD1 H 7.479 0.016 . 1120 122 122 PHE HD2 H 7.479 0.016 . 1121 122 122 PHE HE1 H 7.243 0.032 . 1122 122 122 PHE HE2 H 7.243 0.032 . 1123 122 122 PHE C C 174.154 0.010 1 1124 122 122 PHE CB C 41.413 0.013 1 1125 122 122 PHE CD1 C 131.025 0.010 . 1126 122 122 PHE CD2 C 131.025 0.010 . 1127 122 122 PHE CE1 C 130.970 0.010 . 1128 122 122 PHE CE2 C 130.970 0.010 . 1129 123 123 GLU H H 8.491 0.032 1 1130 123 123 GLU HA H 4.637 0.022 1 1131 123 123 GLU HB2 H 2.123 0.014 . 1132 123 123 GLU HB3 H 2.123 0.014 . 1133 123 123 GLU HG2 H 2.434 0.017 . 1134 123 123 GLU HG3 H 2.335 0.006 2 1135 123 123 GLU C C 176.166 0.010 1 1136 123 123 GLU CA C 56.200 0.010 1 1137 123 123 GLU CB C 30.457 0.058 1 1138 123 123 GLU CG C 36.169 0.061 1 1139 123 123 GLU N N 119.357 0.099 1 1140 124 124 GLY H H 8.360 0.032 1 1141 124 124 GLY HA2 H 4.258 0.008 . 1142 124 124 GLY HA3 H 4.150 0.006 2 1143 124 124 GLY C C 172.092 0.010 1 1144 124 124 GLY CA C 45.533 0.114 1 1145 124 124 GLY N N 109.031 0.070 1 1146 125 125 ASP H H 8.579 0.029 1 1147 125 125 ASP HA H 5.003 0.041 1 1148 125 125 ASP HB2 H 3.095 0.012 . 1149 125 125 ASP HB3 H 2.729 0.007 2 1150 125 125 ASP CA C 53.406 0.010 1 1151 125 125 ASP CB C 42.997 0.166 1 1152 125 125 ASP N N 116.171 0.133 1 1153 126 126 THR H H 7.941 0.009 1 1154 126 126 THR HA H 4.700 0.010 1 1155 126 126 THR HB H 3.972 0.022 1 1156 126 126 THR HG2 H 1.336 0.004 . 1157 126 126 THR C C 172.392 0.010 1 1158 126 126 THR CA C 62.227 0.027 1 1159 126 126 THR CB C 71.452 0.104 1 1160 126 126 THR CG2 C 20.669 0.033 1 1161 127 127 LYS H H 8.834 0.035 1 1162 127 127 LYS HA H 5.120 0.018 1 1163 127 127 LYS HB2 H 2.011 0.012 . 1164 127 127 LYS HB3 H 1.787 0.017 2 1165 127 127 LYS HD2 H 1.614 0.002 . 1166 127 127 LYS HD3 H 1.614 0.002 . 1167 127 127 LYS HE2 H 3.085 0.003 . 1168 127 127 LYS HE3 H 3.085 0.003 . 1169 127 127 LYS HG2 H 1.406 0.010 . 1170 127 127 LYS HG3 H 1.406 0.010 . 1171 127 127 LYS C C 177.425 0.010 1 1172 127 127 LYS CB C 34.756 0.097 1 1173 127 127 LYS N N 127.506 0.069 1 1174 128 128 MET H H 8.757 0.018 1 1175 128 128 MET HA H 4.211 0.015 1 1176 128 128 MET HB2 H 2.126 0.019 . 1177 128 128 MET HB3 H 1.359 0.010 2 1178 128 128 MET HE H -0.257 0.006 . 1179 128 128 MET HG2 H 2.947 0.013 . 1180 128 128 MET HG3 H 2.303 0.014 2 1181 128 128 MET C C 175.587 0.010 1 1182 128 128 MET CA C 54.058 0.061 1 1183 128 128 MET CE C 14.609 0.058 1 1184 128 128 MET CG C 31.952 0.112 1 1185 128 128 MET N N 119.881 0.085 1 1186 129 129 ILE H H 7.288 0.029 1 1187 129 129 ILE HA H 4.428 0.014 1 1188 129 129 ILE HB H 2.029 0.019 1 1189 129 129 ILE HD1 H 0.854 0.013 . 1190 129 129 ILE HG12 H 1.385 0.012 . 1191 129 129 ILE HG13 H 0.686 0.012 2 1192 129 129 ILE HG2 H 1.218 0.008 . 1193 129 129 ILE CA C 59.944 0.201 1 1194 129 129 ILE CB C 36.155 0.044 1 1195 129 129 ILE CD1 C 14.809 0.015 1 1196 129 129 ILE CG1 C 25.003 0.021 1 1197 129 129 ILE CG2 C 19.526 0.040 1 1198 129 129 ILE N N 117.951 0.105 1 1199 130 130 PRO HA H 4.558 0.011 1 1200 130 130 PRO HB2 H 2.382 0.013 . 1201 130 130 PRO HB3 H 1.939 0.029 2 1202 130 130 PRO HD2 H 3.956 0.014 . 1203 130 130 PRO HD3 H 3.700 0.005 2 1204 130 130 PRO HG2 H 2.129 0.003 . 1205 130 130 PRO HG3 H 2.129 0.003 . 1206 130 130 PRO C C 176.123 0.010 1 1207 130 130 PRO CA C 63.194 0.209 1 1208 130 130 PRO CB C 31.169 0.092 1 1209 130 130 PRO CD C 49.936 0.164 1 1210 131 131 LEU H H 7.620 0.029 1 1211 131 131 LEU HA H 4.443 0.014 1 1212 131 131 LEU HB2 H 0.639 0.019 . 1213 131 131 LEU HB3 H 0.324 0.011 2 1214 131 131 LEU HD1 H 0.069 0.010 . 1215 131 131 LEU HD2 H 0.541 0.008 . 1216 131 131 LEU HG H 1.367 0.014 1 1217 131 131 LEU C C 175.787 0.010 1 1218 131 131 LEU CA C 52.885 0.311 1 1219 131 131 LEU CB C 44.783 0.086 1 1220 131 131 LEU CD1 C 26.507 0.116 2 1221 131 131 LEU CD2 C 22.944 0.059 2 1222 131 131 LEU CG C 25.526 0.106 1 1223 131 131 LEU N N 122.605 0.069 1 1224 132 132 ASN H H 9.016 0.025 1 1225 132 132 ASN HA H 5.095 0.014 1 1226 132 132 ASN HB2 H 3.146 0.014 . 1227 132 132 ASN HB3 H 2.811 0.007 2 1228 132 132 ASN HD21 H 7.725 0.024 2 1229 132 132 ASN HD22 H 7.032 0.026 2 1230 132 132 ASN C C 175.959 0.010 1 1231 132 132 ASN CA C 51.089 0.326 1 1232 132 132 ASN CB C 35.770 0.096 1 1233 132 132 ASN N N 119.592 0.101 1 1234 132 132 ASN ND2 N 112.833 0.040 . 1235 133 133 TRP H H 7.947 0.024 1 1236 133 133 TRP HA H 3.850 0.013 1 1237 133 133 TRP HB2 H 3.066 0.008 . 1238 133 133 TRP HB3 H 3.288 0.014 2 1239 133 133 TRP HD1 H 7.512 0.022 1 1240 133 133 TRP HE1 H 10.151 0.021 1 1241 133 133 TRP HE3 H 5.781 0.006 1 1242 133 133 TRP HH2 H 6.723 0.022 1 1243 133 133 TRP HZ2 H 7.695 0.013 1 1244 133 133 TRP HZ3 H 4.610 0.006 1 1245 133 133 TRP C C 177.484 0.010 1 1246 133 133 TRP CA C 61.259 0.126 1 1247 133 133 TRP CB C 28.140 0.088 1 1248 133 133 TRP N N 124.110 0.078 1 1249 134 134 ASP H H 8.366 0.020 1 1250 134 134 ASP HA H 4.872 0.009 1 1251 134 134 ASP HB2 H 2.647 0.003 . 1252 134 134 ASP HB3 H 2.873 0.006 2 1253 134 134 ASP C C 176.710 0.010 1 1254 134 134 ASP CA C 56.858 0.039 1 1255 134 134 ASP CB C 40.238 0.164 1 1256 134 134 ASP N N 115.621 0.058 1 1257 135 135 ASP H H 8.132 0.026 1 1258 135 135 ASP HA H 4.866 0.014 1 1259 135 135 ASP HB2 H 2.875 0.013 . 1260 135 135 ASP HB3 H 2.644 0.013 2 1261 135 135 ASP C C 174.533 0.010 1 1262 135 135 ASP CA C 54.976 0.005 1 1263 135 135 ASP CB C 40.629 0.087 1 1264 135 135 ASP N N 117.875 0.062 1 1265 136 136 PHE H H 8.400 0.022 1 1266 136 136 PHE HA H 5.277 0.011 1 1267 136 136 PHE HB2 H 3.458 0.014 . 1268 136 136 PHE HB3 H 3.342 0.013 2 1269 136 136 PHE HD1 H 7.064 0.036 . 1270 136 136 PHE HD2 H 7.064 0.036 . 1271 136 136 PHE HE1 H 6.969 0.027 . 1272 136 136 PHE HE2 H 6.969 0.027 . 1273 136 136 PHE C C 173.822 0.010 1 1274 136 136 PHE CA C 57.026 0.152 1 1275 136 136 PHE CB C 44.348 0.161 1 1276 136 136 PHE CD1 C 132.442 0.013 . 1277 136 136 PHE CD2 C 132.442 0.013 . 1278 136 136 PHE CE1 C 132.367 0.013 . 1279 136 136 PHE CE2 C 132.367 0.013 . 1280 136 136 PHE N N 118.884 0.104 1 1281 137 137 THR H H 9.430 0.024 1 1282 137 137 THR HA H 4.934 0.012 1 1283 137 137 THR HB H 4.074 0.010 1 1284 137 137 THR HG2 H 1.289 0.006 . 1285 137 137 THR C C 172.950 0.010 1 1286 137 137 THR CA C 60.356 0.235 1 1287 137 137 THR CB C 69.075 8.890 1 1288 137 137 THR CG2 C 21.110 0.031 1 1289 137 137 THR N N 115.425 0.065 1 1290 138 138 LYS H H 8.753 0.031 1 1291 138 138 LYS HA H 3.699 0.011 1 1292 138 138 LYS HB2 H 1.220 0.012 . 1293 138 138 LYS HB3 H -0.722 0.010 2 1294 138 138 LYS HD2 H 1.287 0.028 . 1295 138 138 LYS HD3 H 1.412 0.005 2 1296 138 138 LYS HE2 H 2.747 0.007 . 1297 138 138 LYS HE3 H 2.646 0.030 2 1298 138 138 LYS HG2 H 0.670 0.012 . 1299 138 138 LYS HG3 H 0.185 0.013 2 1300 138 138 LYS C C 176.137 0.010 1 1301 138 138 LYS CA C 56.714 0.098 1 1302 138 138 LYS CB C 29.288 0.070 1 1303 138 138 LYS CD C 28.804 0.170 1 1304 138 138 LYS CE C 40.573 0.081 1 1305 138 138 LYS CG C 23.580 0.104 1 1306 138 138 LYS N N 131.372 0.160 1 1307 139 139 VAL H H 9.212 0.030 1 1308 139 139 VAL HA H 4.312 0.009 1 1309 139 139 VAL HB H 2.231 0.011 1 1310 139 139 VAL HG1 H 1.007 0.022 . 1311 139 139 VAL HG2 H 1.007 0.022 . 1312 139 139 VAL C C 176.146 0.010 1 1313 139 139 VAL CA C 62.288 0.173 1 1314 139 139 VAL CB C 32.518 0.157 1 1315 139 139 VAL CG1 C 20.968 0.081 2 1316 139 139 VAL CG2 C 19.581 0.045 2 1317 139 139 VAL N N 126.455 0.101 1 1318 140 140 SER H H 7.594 0.023 1 1319 140 140 SER HA H 4.690 0.012 1 1320 140 140 SER HB2 H 3.925 0.016 . 1321 140 140 SER HB3 H 3.777 0.037 2 1322 140 140 SER C C 172.461 0.010 1 1323 140 140 SER CA C 57.960 0.030 1 1324 140 140 SER CB C 64.917 0.148 1 1325 140 140 SER N N 113.351 0.139 1 1326 141 141 SER H H 8.231 0.029 1 1327 141 141 SER HA H 5.369 0.011 1 1328 141 141 SER HB2 H 3.696 0.010 . 1329 141 141 SER HB3 H 3.547 0.014 2 1330 141 141 SER C C 173.252 0.010 1 1331 141 141 SER CA C 57.202 0.044 1 1332 141 141 SER CB C 64.153 0.200 1 1333 141 141 SER N N 115.045 0.148 1 1334 142 142 ARG H H 8.718 0.030 1 1335 142 142 ARG HA H 4.842 0.005 1 1336 142 142 ARG HB2 H 2.050 0.009 . 1337 142 142 ARG HB3 H 1.989 0.006 2 1338 142 142 ARG HD2 H 3.442 0.011 . 1339 142 142 ARG HD3 H 3.272 0.023 2 1340 142 142 ARG HE H 7.359 0.017 1 1341 142 142 ARG HG2 H 1.738 0.016 . 1342 142 142 ARG HG3 H 1.631 0.007 2 1343 142 142 ARG C C 173.998 0.010 1 1344 142 142 ARG CA C 55.374 0.162 1 1345 142 142 ARG CB C 33.332 0.054 1 1346 142 142 ARG CD C 43.224 0.043 1 1347 142 142 ARG CG C 27.307 0.075 1 1348 142 142 ARG N N 126.828 0.067 1 1349 142 142 ARG NE N 84.137 0.345 1 1350 143 143 THR H H 9.240 0.037 1 1351 143 143 THR HA H 4.878 0.020 1 1352 143 143 THR HB H 3.902 0.008 1 1353 143 143 THR HG2 H 0.991 0.011 . 1354 143 143 THR C C 173.264 0.010 1 1355 143 143 THR CA C 62.797 0.010 1 1356 143 143 THR CB C 70.224 0.146 1 1357 143 143 THR CG2 C 21.456 0.126 1 1358 143 143 THR N N 124.334 0.057 1 1359 144 144 VAL H H 9.242 0.026 1 1360 144 144 VAL HA H 4.088 0.013 1 1361 144 144 VAL HB H 0.802 0.015 1 1362 144 144 VAL HG1 H 0.959 0.011 . 1363 144 144 VAL HG2 H 0.959 0.011 . 1364 144 144 VAL C C 174.261 0.010 1 1365 144 144 VAL CA C 61.561 0.282 1 1366 144 144 VAL CB C 32.550 0.071 1 1367 144 144 VAL CG1 C 26.236 14.311 . 1368 144 144 VAL CG2 C 26.236 14.311 . 1369 144 144 VAL N N 130.928 0.043 1 1370 145 145 GLU H H 8.662 0.031 1 1371 145 145 GLU HA H 4.570 0.012 1 1372 145 145 GLU HB2 H 1.937 0.012 . 1373 145 145 GLU HB3 H 1.937 0.012 . 1374 145 145 GLU HG2 H 2.316 0.003 . 1375 145 145 GLU HG3 H 2.187 0.002 2 1376 145 145 GLU C C 175.463 0.010 1 1377 145 145 GLU CA C 56.306 0.010 1 1378 145 145 GLU CB C 30.398 0.056 1 1379 145 145 GLU CG C 36.356 0.061 1 1380 145 145 GLU N N 126.705 0.082 1 1381 146 146 ASP H H 8.257 0.027 1 1382 146 146 ASP HA H 4.936 0.019 1 1383 146 146 ASP HB2 H 3.205 0.013 . 1384 146 146 ASP HB3 H 2.136 0.021 2 1385 146 146 ASP C C 174.315 0.010 1 1386 146 146 ASP CA C 52.892 0.020 1 1387 146 146 ASP CB C 46.545 0.162 1 1388 146 146 ASP N N 126.223 0.069 1 1389 147 147 THR H H 8.043 0.025 1 1390 147 147 THR HA H 3.983 0.013 1 1391 147 147 THR HB H 4.224 0.007 1 1392 147 147 THR HG2 H 1.363 0.009 . 1393 147 147 THR C C 175.420 0.010 1 1394 147 147 THR CA C 65.505 0.010 1 1395 147 147 THR CB C 68.600 0.140 1 1396 147 147 THR CG2 C 21.602 0.018 1 1397 147 147 THR N N 118.321 0.092 1 1398 148 148 ASN H H 9.928 0.026 1 1399 148 148 ASN HA H 5.206 0.012 1 1400 148 148 ASN HB2 H 3.445 0.018 . 1401 148 148 ASN HB3 H 2.899 0.017 2 1402 148 148 ASN HD21 H 7.951 0.006 2 1403 148 148 ASN HD22 H 7.281 0.034 2 1404 148 148 ASN CA C 49.130 0.153 1 1405 148 148 ASN CB C 38.060 0.086 1 1406 148 148 ASN N N 122.601 0.091 1 1407 148 148 ASN ND2 N 111.152 0.058 1 1408 149 149 PRO HA H 4.507 0.015 1 1409 149 149 PRO HB2 H 2.502 0.008 . 1410 149 149 PRO HB3 H 2.085 0.002 2 1411 149 149 PRO HD2 H 4.239 0.009 . 1412 149 149 PRO HD3 H 4.044 0.009 2 1413 149 149 PRO HG2 H 2.158 0.019 . 1414 149 149 PRO HG3 H 2.158 0.019 . 1415 149 149 PRO C C 178.811 0.010 1 1416 149 149 PRO CA C 64.488 0.010 1 1417 149 149 PRO CB C 31.751 0.073 1 1418 149 149 PRO CD C 50.681 0.065 1 1419 149 149 PRO CG C 26.953 0.059 1 1420 150 150 ALA H H 7.759 0.026 1 1421 150 150 ALA HA H 4.066 0.026 1 1422 150 150 ALA HB H 1.468 0.014 . 1423 150 150 ALA C C 177.337 0.010 1 1424 150 150 ALA CA C 53.633 0.121 1 1425 150 150 ALA CB C 18.830 0.071 1 1426 150 150 ALA N N 119.450 0.061 1 1427 151 151 LEU H H 8.215 0.024 1 1428 151 151 LEU HA H 4.484 0.023 1 1429 151 151 LEU HB2 H 2.032 0.016 . 1430 151 151 LEU HB3 H 1.796 0.016 2 1431 151 151 LEU HD1 H 1.153 0.018 . 1432 151 151 LEU HD2 H 0.900 0.026 . 1433 151 151 LEU HG H 1.645 0.020 1 1434 151 151 LEU C C 178.414 0.010 1 1435 151 151 LEU CB C 41.186 0.092 1 1436 151 151 LEU CD1 C 25.059 0.096 2 1437 151 151 LEU CG C 26.951 0.062 1 1438 151 151 LEU N N 113.015 0.182 1 1439 152 152 THR H H 7.452 0.024 1 1440 152 152 THR HA H 4.421 0.018 1 1441 152 152 THR HB H 4.256 0.012 1 1442 152 152 THR HG2 H 1.215 0.015 . 1443 152 152 THR C C 172.366 0.010 1 1444 152 152 THR CA C 64.459 0.177 1 1445 152 152 THR CB C 69.131 0.225 1 1446 152 152 THR CG2 C 21.904 0.072 1 1447 152 152 THR N N 124.448 0.070 1 1448 153 153 HIS H H 8.639 0.026 1 1449 153 153 HIS HA H 5.781 0.025 1 1450 153 153 HIS HB2 H 2.307 0.014 . 1451 153 153 HIS HB3 H 2.810 0.018 2 1452 153 153 HIS HD2 H 6.009 0.010 1 1453 153 153 HIS HE1 H 9.235 0.010 1 1454 153 153 HIS C C 171.656 0.010 1 1455 153 153 HIS CA C 49.502 10.514 1 1456 153 153 HIS CB C 30.512 0.134 1 1457 153 153 HIS N N 120.814 0.182 1 1458 154 154 THR H H 8.714 0.024 1 1459 154 154 THR HA H 5.104 0.013 1 1460 154 154 THR HB H 3.830 0.011 1 1461 154 154 THR HG2 H 1.142 0.011 . 1462 154 154 THR C C 173.330 0.010 1 1463 154 154 THR CA C 60.577 0.010 1 1464 154 154 THR CB C 71.273 0.107 1 1465 154 154 THR CG2 C 21.835 0.057 1 1466 154 154 THR N N 117.410 0.144 1 1467 155 155 TYR H H 9.197 0.023 1 1468 155 155 TYR HA H 5.213 0.012 1 1469 155 155 TYR HB2 H 3.110 0.014 . 1470 155 155 TYR HB3 H 2.768 0.018 2 1471 155 155 TYR HD1 H 6.778 0.013 . 1472 155 155 TYR HD2 H 6.778 0.013 . 1473 155 155 TYR HE1 H 6.509 0.015 . 1474 155 155 TYR HE2 H 6.509 0.015 . 1475 155 155 TYR C C 176.665 0.010 1 1476 155 155 TYR CA C 56.897 0.010 1 1477 155 155 TYR CB C 38.924 0.157 1 1478 155 155 TYR CD1 C 132.534 0.090 . 1479 155 155 TYR CD2 C 132.534 0.090 . 1480 155 155 TYR CE1 C 117.488 0.016 . 1481 155 155 TYR CE2 C 117.488 0.016 . 1482 155 155 TYR N N 126.209 0.213 1 1483 156 156 GLU H H 9.846 0.017 1 1484 156 156 GLU HA H 5.430 0.024 1 1485 156 156 GLU HB2 H 2.507 0.012 . 1486 156 156 GLU HB3 H 2.124 0.011 2 1487 156 156 GLU C C 176.494 0.010 1 1488 156 156 GLU CA C 53.848 0.146 1 1489 156 156 GLU CB C 33.779 0.080 1 1490 156 156 GLU N N 124.463 0.063 1 1491 157 157 VAL H H 8.022 0.031 1 1492 157 157 VAL HA H 5.369 0.012 1 1493 157 157 VAL HB H 2.097 0.012 1 1494 157 157 VAL HG1 H 1.024 0.011 . 1495 157 157 VAL HG2 H 1.024 0.011 . 1496 157 157 VAL C C 175.341 0.010 1 1497 157 157 VAL CA C 61.702 0.260 1 1498 157 157 VAL CB C 33.606 0.034 1 1499 157 157 VAL CG1 C 20.189 0.008 . 1500 157 157 VAL CG2 C 20.189 0.008 . 1501 157 157 VAL N N 122.496 0.035 1 1502 158 158 TRP H H 9.880 0.030 1 1503 158 158 TRP HA H 6.017 0.016 1 1504 158 158 TRP HB2 H 3.180 0.021 . 1505 158 158 TRP HB3 H 3.523 0.014 2 1506 158 158 TRP HD1 H 7.179 0.010 1 1507 158 158 TRP HE1 H 11.375 0.007 1 1508 158 158 TRP HE3 H 7.591 0.024 1 1509 158 158 TRP HZ2 H 7.367 0.008 1 1510 158 158 TRP C C 176.001 0.010 1 1511 158 158 TRP CA C 51.856 10.161 1 1512 158 158 TRP CB C 30.987 0.071 1 1513 158 158 TRP N N 127.563 0.061 1 1514 159 159 GLN H H 9.607 0.027 1 1515 159 159 GLN HA H 5.747 0.027 1 1516 159 159 GLN HB2 H 2.286 0.020 . 1517 159 159 GLN HB3 H 2.119 0.012 2 1518 159 159 GLN HE21 H 7.688 0.020 2 1519 159 159 GLN HE22 H 6.922 0.055 2 1520 159 159 GLN HG2 H 2.662 0.016 . 1521 159 159 GLN HG3 H 2.555 0.024 2 1522 159 159 GLN C C 175.860 0.010 1 1523 159 159 GLN CA C 51.643 8.890 1 1524 159 159 GLN CB C 32.435 0.083 1 1525 159 159 GLN CG C 33.471 0.072 1 1526 159 159 GLN N N 120.562 0.052 1 1527 159 159 GLN NE2 N 111.799 0.062 . 1528 160 160 LYS H H 8.981 0.045 1 1529 160 160 LYS HA H 3.824 0.010 1 1530 160 160 LYS HB2 H 1.595 0.017 . 1531 160 160 LYS HB3 H 1.680 0.209 2 1532 160 160 LYS HD2 H 1.797 0.160 . 1533 160 160 LYS HD3 H 1.797 0.160 . 1534 160 160 LYS HE2 H 2.906 0.012 . 1535 160 160 LYS HE3 H 2.906 0.012 . 1536 160 160 LYS HG2 H 0.870 0.004 . 1537 160 160 LYS HG3 H 1.468 0.003 2 1538 160 160 LYS C C 176.748 0.010 1 1539 160 160 LYS CA C 57.356 0.096 1 1540 160 160 LYS CB C 32.729 0.010 1 1541 160 160 LYS CG C 24.528 0.070 1 1542 160 160 LYS N N 127.931 0.068 1 1543 161 161 LYS H H 8.670 0.026 1 1544 161 161 LYS HA H 4.215 0.010 1 1545 161 161 LYS HB2 H 1.917 0.014 . 1546 161 161 LYS HB3 H 1.715 0.018 2 1547 161 161 LYS HE2 H 3.050 0.010 . 1548 161 161 LYS HE3 H 3.050 0.010 . 1549 161 161 LYS HG2 H 1.535 0.007 . 1550 161 161 LYS HG3 H 1.314 0.004 2 1551 161 161 LYS C C 175.464 0.010 1 1552 161 161 LYS CA C 57.712 0.064 1 1553 161 161 LYS CB C 32.996 0.087 1 1554 161 161 LYS CE C 41.784 0.027 1 1555 161 161 LYS CG C 25.803 0.047 1 1556 161 161 LYS N N 127.368 0.072 1 1557 162 162 ALA H H 8.082 0.031 1 1558 162 162 ALA HA H 4.218 0.011 1 1559 162 162 ALA HB H 1.417 0.014 . 1560 162 162 ALA CA C 53.428 0.130 1 1561 162 162 ALA CB C 20.071 0.110 1 1562 162 162 ALA N N 131.402 0.080 1 stop_ save_ save_H_exch_protection_factor_list_1 _Saveframe_category H_exchange_protection_factors _Details . loop_ _Software_label $NMRPipe stop_ _Sample_label $sample_conditions_1 _Sample_conditions_label $sample_conditions_1 _Standard_values_source_citation_label $entry_citation _Mol_system_component_name 'apo DHFR' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_protection_factor_value _H_exchange_protection_factor_value_error 3 PHE H 7.4965 0.4979 4 LEU H 4.7608 0.8381 5 TRP H 6.6894 0.8377 38 ILE H 6.0368 0.4335 39 MET H 13.1349 0.8851 41 VAL H 6.6634 0.7994 42 GLY H 51.0808 2.3246 46 TYR H 93.2371 6.1516 47 GLU H 141.0437 8.2126 48 SER H 225.5152 14.4231 49 PHE H 133.8175 10.1905 57 ARG H 703.4718 136.6975 60 VAL H 80.2584 3.4968 61 VAL H 52.7781 1.5806 62 LEU H 82.3427 3.9405 63 THR H 38.4556 2.3839 73 ALA H 1362.4609 248.9799 74 VAL H 14.4275 0.3238 75 VAL H 1221.7780 166.4650 76 VAL H 8.0694 0.2838 82 VAL H 1.2258 0.1425 83 PHE H 9.5906 0.4051 84 ALA H 45.2744 0.5579 85 TYR H 4.3705 0.2013 86 ALA H 5.0994 0.1891 87 LYS H 14.0050 0.1943 88 GLN H 653.6870 59.6348 89 HIS H 97.7736 3.0579 92 GLN H 260.1248 17.7934 95 VAL H 0.5711 0.5653 96 ILE H 2.1971 0.4523 97 ALA H 2.3639 0.6999 103 PHE H 5.8241 0.2972 106 PHE H 47.8632 6.1366 107 LYS H 560.8253 55.8233 112 THR H 11.3895 0.6293 113 LEU H 1.2739 0.3425 114 LEU H 4.6166 0.6322 115 VAL H 0.0000 0.0000 116 THR H 65.1162 2.9440 117 ARG H 92.7373 6.1560 136 PHE H 3.4594 0.1697 137 THR H 2.8422 0.2814 139 VAL H 19.2279 0.6256 140 SER H 10.4206 0.3750 144 VAL H 212.9890 10.1372 151 LEU H 235.8433 23.1732 154 THR H 592.1472 98.4045 155 TYR H 23.3041 0.5431 156 GLU H 4.0029 0.7455 157 VAL H 2.5489 0.3606 158 TRP H 2.0055 0.3341 159 GLN H 4.7930 0.2613 160 LYS H 73.1075 2.5781 stop_ save_