data_17946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Aliphatic 1H, 13C, and 15N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP+ and folate ; _BMRB_accession_number 17946 _BMRB_flat_file_name bmr17946.str _Entry_type original _Submission_date 2011-09-19 _Accession_date 2011-09-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Aliphatic resonance assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loveridge E. Joel . 2 Williams Christopher . . 3 Whittaker Sara B.-M. . 4 Gunther Ulrich L. . 5 Crump Matthew P. . 6 Allemann Rudolf K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 848 "13C chemical shifts" 665 "15N chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-12 update author 'update entry citation' 2012-02-02 original author 'update chemical shifts' 2011-09-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5740 'Backbone assignments for the related E. coli DHFR:NADP+:folate complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Aliphatic (1)H, (13)C and (15)N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP(+) and folate.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22415546 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loveridge 'E. Joel' . . 2 Matthews Stella M. . 3 Williams Christopher . . 4 Whittaker 'Sara B-M' . . 5 Gunther Ulrich L. . 6 Evans Rhiannon M. . 7 Dawson William M. . 8 Crump Matthew P. . 9 Allemann Rudolf K. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 61 _Page_last 64 _Year 2013 _Details . loop_ _Keyword 'Conformational heterogeneity' 'Dihydrofolate reductase' 'Moritella profunda' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dihydrofolate reductase from Moritella profunda' _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label 'Dihydrofolate reductase from Moritella profunda' $Dihydrofolate_reductase_from_Moritella_profunda NADP+ $NAP Folate $FOL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'DHFR from Moritella profunda in complex with NADP+ and folate' save_ ######################## # Monomeric polymers # ######################## save_Dihydrofolate_reductase_from_Moritella_profunda _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dihydrofolate_reductase_from_Moritella_profunda _Molecular_mass 18291.8 _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function '5,6,7,8-tetrahydrofolate : NADP+ oxidoreductase' reductase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MIVSMIAALANNRVIGLDNK MPWHLPAELQLFKRATLGKP IVMGRNTFESIGRPLPGRLN IVLSRQTDYQPEGVTVVATL EDAVVAAGDVEELMIIGGAT IYNQCLAAADRLYLTHIELT TEGDTWFPDYEQYNWQEIEH ESYAADDKNPHNYRFSLLER VK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 VAL 4 SER 5 MET 6 ILE 7 ALA 8 ALA 9 LEU 10 ALA 11 ASN 12 ASN 13 ARG 14 VAL 15 ILE 16 GLY 17 LEU 18 ASP 19 ASN 20 LYS 21 MET 22 PRO 23 TRP 24 HIS 25 LEU 26 PRO 27 ALA 28 GLU 29 LEU 30 GLN 31 LEU 32 PHE 33 LYS 34 ARG 35 ALA 36 THR 37 LEU 38 GLY 39 LYS 40 PRO 41 ILE 42 VAL 43 MET 44 GLY 45 ARG 46 ASN 47 THR 48 PHE 49 GLU 50 SER 51 ILE 52 GLY 53 ARG 54 PRO 55 LEU 56 PRO 57 GLY 58 ARG 59 LEU 60 ASN 61 ILE 62 VAL 63 LEU 64 SER 65 ARG 66 GLN 67 THR 68 ASP 69 TYR 70 GLN 71 PRO 72 GLU 73 GLY 74 VAL 75 THR 76 VAL 77 VAL 78 ALA 79 THR 80 LEU 81 GLU 82 ASP 83 ALA 84 VAL 85 VAL 86 ALA 87 ALA 88 GLY 89 ASP 90 VAL 91 GLU 92 GLU 93 LEU 94 MET 95 ILE 96 ILE 97 GLY 98 GLY 99 ALA 100 THR 101 ILE 102 TYR 103 ASN 104 GLN 105 CYS 106 LEU 107 ALA 108 ALA 109 ALA 110 ASP 111 ARG 112 LEU 113 TYR 114 LEU 115 THR 116 HIS 117 ILE 118 GLU 119 LEU 120 THR 121 THR 122 GLU 123 GLY 124 ASP 125 THR 126 TRP 127 PHE 128 PRO 129 ASP 130 TYR 131 GLU 132 GLN 133 TYR 134 ASN 135 TRP 136 GLN 137 GLU 138 ILE 139 GLU 140 HIS 141 GLU 142 SER 143 TYR 144 ALA 145 ALA 146 ASP 147 ASP 148 LYS 149 ASN 150 PRO 151 HIS 152 ASN 153 TYR 154 ARG 155 PHE 156 SER 157 LEU 158 LEU 159 GLU 160 ARG 161 VAL 162 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 PDB 2ZZA "Moritella Profunda Dihydrofolate Reductase Complex With Nadp+ And Folate" 100.00 162 99.38 100.00 2.47e-115 PDB 3IA4 "Moritella Profunda Dihydrofolate Reductase (Dhfr) In Complex With Nadph And Methotrexate (Mtx)" 100.00 162 100.00 100.00 3.98e-116 PDB 3IA5 "Moritella Profunda Dihydrofolate Reductase (Dhfr)" 100.00 162 100.00 100.00 3.98e-116 DBJ BAI50910 "dihydrofolate reductase [Moritella yayanosii]" 97.53 158 97.47 98.73 5.89e-109 DBJ BAO02847 "dihydrofolate reductase [Moritella abyssi]" 97.53 158 98.73 99.37 2.07e-111 EMBL CAD32276 "dihydrofolate reductase [Moritella profunda]" 100.00 162 100.00 100.00 3.98e-116 GB EDM69127 "putative Dihydrofolate reductase [Moritella sp. PE36]" 97.53 158 98.10 98.73 9.88e-111 REF WP_043993544 "diacylglycerol kinase [Moritella sp. PE36]" 100.00 162 98.15 98.77 1.02e-113 stop_ save_ ############# # Ligands # ############# save_NAP _Saveframe_category ligand _Mol_type non-polymer _Name_common "NAP (NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)" _BMRB_code . _PDB_code NAP _Molecular_mass 743.405 _Mol_charge 0 _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 Sep 20 13:54:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O3 O3 O . 0 . ? PN PN P . 0 . ? O1N O1N O . 0 . ? O2N O2N O . -1 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? C4D C4D C . 0 . ? O4D O4D O . 0 . ? C3D C3D C . 0 . ? O3D O3D O . 0 . ? C2D C2D C . 0 . ? O2D O2D O . 0 . ? C1D C1D C . 0 . ? N1N N1N N . 1 . ? C2N C2N C . 0 . ? C3N C3N C . 0 . ? C7N C7N C . 0 . ? O7N O7N O . 0 . ? N7N N7N N . 0 . ? C4N C4N C . 0 . ? C5N C5N C . 0 . ? C6N C6N C . 0 . ? P2B P2B P . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H51N H51N H . 0 . ? H52N H52N H . 0 . ? H4D H4D H . 0 . ? H3D H3D H . 0 . ? HO3N HO3N H . 0 . ? H2D H2D H . 0 . ? HO2N HO2N H . 0 . ? H1D H1D H . 0 . ? H2N H2N H . 0 . ? H71N H71N H . 0 . ? H72N H72N H . 0 . ? H4N H4N H . 0 . ? H5N H5N H . 0 . ? H6N H6N H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3 ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B P2B ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O3 PN ? ? DOUB PN O1N ? ? SING PN O2N ? ? SING PN O5D ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H51N ? ? SING C5D H52N ? ? SING C4D O4D ? ? SING C4D C3D ? ? SING C4D H4D ? ? SING O4D C1D ? ? SING C3D O3D ? ? SING C3D C2D ? ? SING C3D H3D ? ? SING O3D HO3N ? ? SING C2D O2D ? ? SING C2D C1D ? ? SING C2D H2D ? ? SING O2D HO2N ? ? SING C1D N1N ? ? SING C1D H1D ? ? SING N1N C2N ? ? DOUB N1N C6N ? ? DOUB C2N C3N ? ? SING C2N H2N ? ? SING C3N C7N ? ? SING C3N C4N ? ? DOUB C7N O7N ? ? SING C7N N7N ? ? SING N7N H71N ? ? SING N7N H72N ? ? DOUB C4N C5N ? ? SING C4N H4N ? ? SING C5N C6N ? ? SING C5N H5N ? ? SING C6N H6N ? ? DOUB P2B O1X ? ? SING P2B O2X ? ? SING P2B O3X ? ? SING O2X HOP2 ? ? SING O3X HOP3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_FOL _Saveframe_category ligand _Mol_type non-polymer _Name_common "FOL (FOLIC ACID)" _BMRB_code . _PDB_code FOL _Molecular_mass 441.397 _Mol_charge 0 _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 Sep 20 13:56:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? NA2 NA2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? N8 N8 N . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 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 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? CT CT C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H7 H7 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HN0 HN0 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HOE2 HOE2 H . 0 . ? HO2 HO2 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 SING N1 C2 ? ? SING N1 C8A ? ? SING N1 HN1 ? ? SING C2 NA2 ? ? DOUB C2 N3 ? ? SING NA2 HN21 ? ? SING NA2 HN22 ? ? SING N3 C4 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? SING C4A N5 ? ? DOUB C4A C8A ? ? DOUB N5 C6 ? ? SING C6 C7 ? ? SING C6 C9 ? ? DOUB C7 N8 ? ? SING C7 H7 ? ? SING N8 C8A ? ? SING C9 N10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING N10 C14 ? ? SING N10 HN0 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C11 C ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CB ? ? SING CA CT ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HOE2 ? ? DOUB CT O1 ? ? SING CT O2 ? ? SING O2 HO2 ? ? 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 _Gene_mnemonic $Dihydrofolate_reductase_from_Moritella_profunda 'Moritella profunda' 111291 Bacteria . Moritella profunda dyrA 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 $Dihydrofolate_reductase_from_Moritella_profunda 'recombinant technology' . Escherichia coli BL21-CodonPlus(DE3)-RIL pJGetit stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MpDHFR _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dihydrofolate_reductase_from_Moritella_profunda 1.3 mM '[U-13C; U-15N]' $NAP 6 mM 'natural abundance' $FOL 6 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 1 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bristol_VNMRS_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_Birmingham_INOVA_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $MpDHFR save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $MpDHFR save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $MpDHFR save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $MpDHFR save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $MpDHFR save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $MpDHFR save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $MpDHFR save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $MpDHFR save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $MpDHFR save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $MpDHFR save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $MpDHFR save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $MpDHFR save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 291 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $MpDHFR stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Dihydrofolate reductase from Moritella profunda' _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 MET HA H 3.94 0.01 1 2 1 1 MET HB2 H 2.21 0.02 2 3 1 1 MET HB3 H 2.41 0.00 2 4 1 1 MET HG2 H 2.24 0.01 2 5 1 1 MET HG3 H 2.24 0.01 2 6 1 1 MET HE H 2.10 0.01 1 7 1 1 MET C C 171.81 0.00 1 8 1 1 MET CA C 55.47 0.04 1 9 1 1 MET CB C 34.20 0.25 1 10 1 1 MET CG C 30.03 0.35 1 11 1 1 MET CE C 17.06 0.03 1 12 2 2 ILE H H 8.51 0.00 1 13 2 2 ILE HA H 4.39 0.01 1 14 2 2 ILE HB H 1.91 0.01 1 15 2 2 ILE HG12 H 1.25 0.01 2 16 2 2 ILE HG13 H 1.69 0.01 2 17 2 2 ILE HG2 H 1.05 0.01 1 18 2 2 ILE HD1 H 0.84 0.01 1 19 2 2 ILE C C 174.58 0.01 1 20 2 2 ILE CA C 60.73 0.13 1 21 2 2 ILE CB C 39.87 0.14 1 22 2 2 ILE CG1 C 27.51 0.18 1 23 2 2 ILE CG2 C 17.60 0.07 1 24 2 2 ILE CD1 C 12.89 0.13 1 25 2 2 ILE N N 128.30 0.04 1 26 3 3 VAL H H 9.84 0.01 1 27 3 3 VAL HA H 4.38 0.01 1 28 3 3 VAL HB H 2.37 0.01 1 29 3 3 VAL HG1 H 0.84 0.01 2 30 3 3 VAL HG2 H 0.98 0.00 2 31 3 3 VAL C C 174.80 0.05 1 32 3 3 VAL CA C 62.96 0.08 1 33 3 3 VAL CB C 31.81 0.10 1 34 3 3 VAL CG1 C 21.27 0.05 2 35 3 3 VAL CG2 C 21.26 0.38 2 36 3 3 VAL N N 129.07 0.08 1 37 4 4 SER H H 9.02 0.01 1 38 4 4 SER HA H 6.03 0.01 1 39 4 4 SER HB2 H 3.77 0.01 2 40 4 4 SER HB3 H 4.35 0.01 2 41 4 4 SER C C 174.32 0.03 1 42 4 4 SER CA C 56.47 0.14 1 43 4 4 SER CB C 65.95 0.26 1 44 4 4 SER N N 126.58 0.07 1 45 5 5 MET H H 8.63 0.01 1 46 5 5 MET HA H 6.02 0.01 1 47 5 5 MET HG2 H 2.32 0.01 2 48 5 5 MET HG3 H 2.76 0.01 2 49 5 5 MET HE H 2.03 0.01 1 50 5 5 MET C C 173.07 0.02 1 51 5 5 MET CA C 53.44 0.23 1 52 5 5 MET CB C 35.41 0.01 1 53 5 5 MET CG C 29.78 0.29 1 54 5 5 MET CE C 15.82 0.07 1 55 5 5 MET N N 117.19 0.10 1 56 6 6 ILE H H 9.02 0.01 1 57 6 6 ILE HA H 5.83 0.02 1 58 6 6 ILE HB H 1.27 0.02 1 59 6 6 ILE HG12 H 1.27 0.03 2 60 6 6 ILE HG13 H 1.61 0.05 2 61 6 6 ILE HG2 H 1.25 0.02 1 62 6 6 ILE HD1 H 0.66 0.01 1 63 6 6 ILE C C 171.73 0.00 1 64 6 6 ILE CA C 57.62 0.20 1 65 6 6 ILE CB C 43.49 0.11 1 66 6 6 ILE CG1 C 27.99 0.32 1 67 6 6 ILE CG2 C 16.78 0.19 1 68 6 6 ILE CD1 C 16.45 0.06 1 69 6 6 ILE N N 122.91 0.06 1 70 7 7 ALA H H 8.45 0.01 1 71 7 7 ALA HA H 4.90 0.04 1 72 7 7 ALA HB H 0.62 0.01 1 73 7 7 ALA C C 174.86 0.00 1 74 7 7 ALA CA C 52.64 0.09 1 75 7 7 ALA CB C 25.56 0.10 1 76 7 7 ALA N N 126.14 0.08 1 77 8 8 ALA H H 8.88 0.01 1 78 8 8 ALA HA H 5.06 0.01 1 79 8 8 ALA HB H 1.30 0.01 1 80 8 8 ALA C C 174.82 0.02 1 81 8 8 ALA CA C 50.36 0.15 1 82 8 8 ALA CB C 20.83 0.14 1 83 8 8 ALA N N 120.86 0.09 1 84 9 9 LEU H H 9.18 0.02 1 85 9 9 LEU HA H 4.77 0.01 1 86 9 9 LEU HB2 H 1.32 0.01 2 87 9 9 LEU HB3 H 1.72 0.01 2 88 9 9 LEU HG H 1.32 0.01 1 89 9 9 LEU HD1 H 0.14 0.01 2 90 9 9 LEU HD2 H 0.45 0.01 2 91 9 9 LEU C C 176.58 0.03 1 92 9 9 LEU CA C 54.07 0.05 1 93 9 9 LEU CB C 45.01 0.13 1 94 9 9 LEU CG C 29.31 0.16 1 95 9 9 LEU CD1 C 25.19 0.11 2 96 9 9 LEU CD2 C 26.44 0.09 2 97 9 9 LEU N N 124.08 0.05 1 98 10 10 ALA H H 8.46 0.02 1 99 10 10 ALA HA H 4.85 0.01 1 100 10 10 ALA HB H 1.36 0.01 1 101 10 10 ALA C C 175.68 0.07 1 102 10 10 ALA CA C 50.31 0.11 1 103 10 10 ALA CB C 18.78 0.18 1 104 10 10 ALA N N 125.19 0.08 1 105 11 11 ASN H H 8.37 0.01 1 106 11 11 ASN HA H 4.66 0.01 1 107 11 11 ASN HB2 H 2.81 0.02 2 108 11 11 ASN HB3 H 2.93 0.01 2 109 11 11 ASN HD21 H 6.98 0.01 2 110 11 11 ASN HD22 H 7.46 0.00 2 111 11 11 ASN C C 177.72 0.01 1 112 11 11 ASN CA C 54.52 0.13 1 113 11 11 ASN CB C 38.01 0.15 1 114 11 11 ASN CG C 175.90 0.02 1 115 11 11 ASN N N 113.84 0.05 1 116 11 11 ASN ND2 N 111.11 0.21 1 117 12 12 ASN H H 9.33 0.01 1 118 12 12 ASN HA H 4.45 0.01 1 119 12 12 ASN HB2 H 3.13 0.01 2 120 12 12 ASN HB3 H 3.23 0.01 2 121 12 12 ASN HD21 H 7.12 0.01 2 122 12 12 ASN HD22 H 7.74 0.01 2 123 12 12 ASN C C 173.80 0.05 1 124 12 12 ASN CA C 54.85 0.18 1 125 12 12 ASN CB C 37.62 0.10 1 126 12 12 ASN CG C 178.55 0.02 1 127 12 12 ASN N N 116.94 0.09 1 128 12 12 ASN ND2 N 114.37 0.21 1 129 13 13 ARG H H 8.73 0.01 1 130 13 13 ARG HA H 3.83 0.01 1 131 13 13 ARG C C 175.53 0.05 1 132 13 13 ARG CA C 57.95 0.10 1 133 13 13 ARG CB C 28.26 0.19 1 134 13 13 ARG CG C 28.64 0.00 1 135 13 13 ARG CD C 43.99 0.00 1 136 13 13 ARG N N 108.17 0.04 1 137 14 14 VAL H H 7.17 0.00 1 138 14 14 VAL HA H 3.71 0.01 1 139 14 14 VAL HB H 2.00 0.01 1 140 14 14 VAL HG1 H 0.95 0.01 2 141 14 14 VAL HG2 H 1.41 0.01 2 142 14 14 VAL C C 176.93 0.00 1 143 14 14 VAL CA C 65.91 0.24 1 144 14 14 VAL CB C 33.05 0.25 1 145 14 14 VAL CG1 C 21.84 0.12 2 146 14 14 VAL CG2 C 23.65 0.16 2 147 14 14 VAL N N 120.80 0.07 1 148 15 15 ILE HA H 5.35 0.02 1 149 15 15 ILE HB H 2.02 0.00 1 150 15 15 ILE HG12 H 0.79 0.01 2 151 15 15 ILE HG13 H 1.46 0.00 2 152 15 15 ILE HG2 H 1.17 0.01 1 153 15 15 ILE HD1 H 0.48 0.02 1 154 15 15 ILE C C 176.37 0.00 1 155 15 15 ILE CA C 60.25 0.09 1 156 15 15 ILE CB C 42.67 0.11 1 157 15 15 ILE CG1 C 26.77 0.36 1 158 15 15 ILE CG2 C 17.93 0.19 1 159 15 15 ILE CD1 C 15.14 0.14 1 160 16 16 GLY H H 7.32 0.01 1 161 16 16 GLY HA2 H 4.04 0.01 2 162 16 16 GLY HA3 H 4.61 0.01 2 163 16 16 GLY C C 169.89 0.00 1 164 16 16 GLY CA C 45.73 0.19 1 165 16 16 GLY N N 109.85 0.08 1 166 17 17 LEU H H 8.36 0.02 1 167 17 17 LEU HA H 4.39 0.01 1 168 17 17 LEU HD1 H 0.67 0.01 2 169 17 17 LEU HD2 H 0.72 0.03 2 170 17 17 LEU C C 174.17 0.00 1 171 17 17 LEU CA C 55.67 0.12 1 172 17 17 LEU CB C 44.23 0.04 1 173 17 17 LEU CD1 C 22.52 0.03 2 174 17 17 LEU CD2 C 25.67 0.03 2 175 17 17 LEU N N 120.40 0.10 1 176 18 18 ASP H H 10.48 0.01 1 177 18 18 ASP HA H 4.22 0.01 1 178 18 18 ASP HB2 H 2.36 0.00 2 179 18 18 ASP HB3 H 2.84 0.01 2 180 18 18 ASP C C 174.95 0.01 1 181 18 18 ASP CA C 55.74 0.19 1 182 18 18 ASP CB C 39.07 0.13 1 183 18 18 ASP N N 131.88 0.11 1 184 19 19 ASN H H 9.54 0.01 1 185 19 19 ASN HA H 4.19 0.01 1 186 19 19 ASN HB2 H 2.46 0.01 2 187 19 19 ASN HB3 H 3.12 0.01 2 188 19 19 ASN HD21 H 6.66 0.01 2 189 19 19 ASN HD22 H 7.43 0.01 2 190 19 19 ASN C C 173.99 0.03 1 191 19 19 ASN CA C 54.63 0.27 1 192 19 19 ASN CB C 39.43 0.08 1 193 19 19 ASN CG C 178.43 0.03 1 194 19 19 ASN N N 113.39 0.06 1 195 19 19 ASN ND2 N 109.88 0.18 1 196 20 20 LYS H H 7.63 0.01 1 197 20 20 LYS HA H 4.43 0.01 1 198 20 20 LYS HB2 H 1.60 0.02 2 199 20 20 LYS HB3 H 1.76 0.01 2 200 20 20 LYS HG2 H 1.37 0.02 2 201 20 20 LYS HG3 H 1.37 0.02 2 202 20 20 LYS HD2 H 1.60 0.01 2 203 20 20 LYS HD3 H 1.60 0.01 2 204 20 20 LYS HE2 H 2.95 0.01 2 205 20 20 LYS HE3 H 2.95 0.01 2 206 20 20 LYS C C 175.97 0.01 1 207 20 20 LYS CA C 54.27 0.10 1 208 20 20 LYS CB C 35.67 0.21 1 209 20 20 LYS CG C 24.57 0.18 1 210 20 20 LYS CD C 28.99 0.06 1 211 20 20 LYS CE C 42.17 0.00 1 212 20 20 LYS N N 117.47 0.04 1 213 21 21 MET H H 8.45 0.01 1 214 21 21 MET HA H 4.41 0.01 1 215 21 21 MET HB2 H 2.09 0.02 2 216 21 21 MET HB3 H 2.26 0.00 2 217 21 21 MET HE H 1.81 0.01 1 218 21 21 MET C C 175.91 0.00 1 219 21 21 MET CA C 52.10 0.05 1 220 21 21 MET CB C 31.78 0.33 1 221 21 21 MET CE C 17.07 0.04 1 222 21 21 MET N N 120.95 0.05 1 223 22 22 PRO HA H 4.51 0.01 1 224 22 22 PRO HB2 H 2.04 0.02 2 225 22 22 PRO HB3 H 2.38 0.02 2 226 22 22 PRO HG2 H 1.58 0.03 2 227 22 22 PRO HG3 H 1.64 0.03 2 228 22 22 PRO HD2 H 3.27 0.02 2 229 22 22 PRO HD3 H 4.01 0.01 2 230 22 22 PRO C C 173.65 0.00 1 231 22 22 PRO CA C 62.41 0.27 1 232 22 22 PRO CB C 29.15 0.20 1 233 22 22 PRO CG C 27.06 0.20 1 234 22 22 PRO CD C 49.46 0.12 1 235 23 23 TRP H H 7.07 0.01 1 236 23 23 TRP HA H 4.80 0.01 1 237 23 23 TRP HB2 H 2.93 0.01 2 238 23 23 TRP HB3 H 3.38 0.01 2 239 23 23 TRP C C 173.68 0.02 1 240 23 23 TRP CA C 57.31 0.12 1 241 23 23 TRP CB C 29.64 0.18 1 242 23 23 TRP N N 114.89 0.06 1 243 23 23 TRP NE1 N 131.71 0.13 1 244 24 24 HIS H H 8.99 0.01 1 245 24 24 HIS HA H 4.82 0.01 1 246 24 24 HIS HB2 H 2.93 0.01 2 247 24 24 HIS HB3 H 3.17 0.01 2 248 24 24 HIS C C 173.02 0.00 1 249 24 24 HIS CA C 56.72 0.16 1 250 24 24 HIS CB C 30.90 0.19 1 251 24 24 HIS N N 118.04 0.10 1 252 25 25 LEU H H 9.33 0.01 1 253 25 25 LEU HA H 5.06 0.01 1 254 25 25 LEU HB2 H 1.32 0.01 2 255 25 25 LEU HB3 H 1.63 0.03 2 256 25 25 LEU HD1 H 0.47 0.01 2 257 25 25 LEU HD2 H 1.04 0.01 2 258 25 25 LEU C C 179.46 0.00 1 259 25 25 LEU CA C 51.23 0.20 1 260 25 25 LEU CB C 44.49 0.00 1 261 25 25 LEU CD1 C 26.44 0.18 2 262 25 25 LEU CD2 C 24.82 0.09 2 263 25 25 LEU N N 127.55 0.15 1 264 26 26 PRO HA H 3.95 0.01 1 265 26 26 PRO HB2 H 1.92 0.02 2 266 26 26 PRO HB3 H 2.26 0.02 2 267 26 26 PRO HG2 H 1.83 0.00 2 268 26 26 PRO HG3 H 1.92 0.00 2 269 26 26 PRO HD2 H 3.58 0.02 2 270 26 26 PRO HD3 H 3.58 0.02 2 271 26 26 PRO C C 179.41 0.00 1 272 26 26 PRO CA C 65.43 0.10 1 273 26 26 PRO CB C 31.78 0.22 1 274 26 26 PRO CG C 27.56 0.00 1 275 26 26 PRO CD C 50.39 0.28 1 276 27 27 ALA H H 9.82 0.01 1 277 27 27 ALA HA H 4.04 0.01 1 278 27 27 ALA HB H 1.28 0.01 1 279 27 27 ALA C C 180.41 0.01 1 280 27 27 ALA CA C 54.87 0.12 1 281 27 27 ALA CB C 17.99 0.16 1 282 27 27 ALA N N 120.63 0.04 1 283 28 28 GLU H H 7.28 0.01 1 284 28 28 GLU HA H 3.55 0.00 1 285 28 28 GLU HB2 H 1.38 0.00 2 286 28 28 GLU HB3 H 1.38 0.00 2 287 28 28 GLU HG2 H 1.66 0.01 2 288 28 28 GLU HG3 H 1.65 0.01 2 289 28 28 GLU C C 178.76 0.01 1 290 28 28 GLU CA C 60.13 0.11 1 291 28 28 GLU CB C 30.54 0.09 1 292 28 28 GLU CG C 40.30 0.24 1 293 28 28 GLU N N 124.37 0.06 1 294 29 29 LEU H H 7.33 0.01 1 295 29 29 LEU HA H 3.83 0.01 1 296 29 29 LEU HB2 H 1.18 0.01 2 297 29 29 LEU HB3 H 1.69 0.01 2 298 29 29 LEU HG H 1.45 0.00 1 299 29 29 LEU HD1 H 0.06 0.01 2 300 29 29 LEU HD2 H 0.51 0.01 2 301 29 29 LEU C C 179.79 0.03 1 302 29 29 LEU CA C 57.19 0.17 1 303 29 29 LEU CB C 41.91 0.16 1 304 29 29 LEU CG C 26.96 0.13 1 305 29 29 LEU CD1 C 22.79 0.18 2 306 29 29 LEU CD2 C 25.24 0.13 2 307 29 29 LEU N N 117.73 0.13 1 308 30 30 GLN H H 7.16 0.01 1 309 30 30 GLN HA H 3.89 0.01 1 310 30 30 GLN HB2 H 2.09 0.02 2 311 30 30 GLN HB3 H 2.09 0.02 2 312 30 30 GLN HG2 H 2.40 0.01 2 313 30 30 GLN HG3 H 2.40 0.01 2 314 30 30 GLN HE21 H 7.03 0.00 2 315 30 30 GLN HE22 H 7.81 0.01 2 316 30 30 GLN C C 178.85 0.01 1 317 30 30 GLN CA C 57.98 0.13 1 318 30 30 GLN CB C 27.48 0.17 1 319 30 30 GLN CG C 33.34 0.20 1 320 30 30 GLN CD C 179.70 0.03 1 321 30 30 GLN N N 115.25 0.08 1 322 30 30 GLN NE2 N 114.58 0.15 1 323 31 31 LEU H H 7.43 0.01 1 324 31 31 LEU HA H 3.84 0.01 1 325 31 31 LEU HB2 H 1.55 0.01 2 326 31 31 LEU HB3 H 1.96 0.01 2 327 31 31 LEU HG H 1.54 0.01 1 328 31 31 LEU HD1 H 0.57 0.01 2 329 31 31 LEU HD2 H 0.74 0.01 2 330 31 31 LEU C C 179.73 0.03 1 331 31 31 LEU CA C 58.46 0.26 1 332 31 31 LEU CB C 40.37 0.12 1 333 31 31 LEU CG C 26.82 0.15 1 334 31 31 LEU CD1 C 21.97 0.16 2 335 31 31 LEU CD2 C 25.83 0.27 2 336 31 31 LEU N N 123.39 0.10 1 337 32 32 PHE H H 7.55 0.01 1 338 32 32 PHE HA H 3.85 0.01 1 339 32 32 PHE HB2 H 2.65 0.01 2 340 32 32 PHE HB3 H 3.18 0.01 2 341 32 32 PHE C C 178.13 0.00 1 342 32 32 PHE CA C 61.18 0.07 1 343 32 32 PHE CB C 37.66 0.11 1 344 32 32 PHE N N 121.56 0.11 1 345 33 33 LYS H H 8.54 0.01 1 346 33 33 LYS HA H 3.45 0.01 1 347 33 33 LYS HB2 H 1.84 0.01 2 348 33 33 LYS HB3 H 1.84 0.01 2 349 33 33 LYS HD2 H 1.69 0.01 2 350 33 33 LYS HD3 H 1.69 0.01 2 351 33 33 LYS C C 177.51 0.02 1 352 33 33 LYS CA C 60.23 0.05 1 353 33 33 LYS CB C 33.06 0.08 1 354 33 33 LYS CG C 25.33 0.00 1 355 33 33 LYS CD C 30.31 0.12 1 356 33 33 LYS N N 124.32 0.06 1 357 34 34 ARG H H 7.96 0.01 1 358 34 34 ARG HA H 3.85 0.01 1 359 34 34 ARG HB2 H 1.82 0.02 2 360 34 34 ARG HB3 H 1.83 0.01 2 361 34 34 ARG HG2 H 1.54 0.01 2 362 34 34 ARG HG3 H 1.54 0.01 2 363 34 34 ARG HD2 H 3.12 0.01 2 364 34 34 ARG HD3 H 3.12 0.01 2 365 34 34 ARG C C 178.59 0.02 1 366 34 34 ARG CA C 59.28 0.11 1 367 34 34 ARG CB C 30.10 0.09 1 368 34 34 ARG CG C 27.15 0.11 1 369 34 34 ARG CD C 43.64 0.21 1 370 34 34 ARG N N 117.94 0.06 1 371 35 35 ALA H H 7.57 0.01 1 372 35 35 ALA HA H 4.10 0.01 1 373 35 35 ALA HB H 1.08 0.00 1 374 35 35 ALA C C 177.32 0.01 1 375 35 35 ALA CA C 53.65 0.18 1 376 35 35 ALA CB C 19.50 0.28 1 377 35 35 ALA N N 118.49 0.08 1 378 36 36 THR H H 7.12 0.01 1 379 36 36 THR HA H 3.95 0.01 1 380 36 36 THR HB H 3.55 0.01 1 381 36 36 THR HG2 H 0.31 0.01 1 382 36 36 THR C C 174.57 0.01 1 383 36 36 THR CA C 61.79 0.08 1 384 36 36 THR CB C 71.26 0.21 1 385 36 36 THR CG2 C 21.40 0.12 1 386 36 36 THR N N 102.83 0.06 1 387 37 37 LEU H H 7.98 0.01 1 388 37 37 LEU HA H 3.50 0.01 1 389 37 37 LEU HB2 H 1.57 0.02 2 390 37 37 LEU HB3 H 1.60 0.01 2 391 37 37 LEU HG H 1.30 0.01 1 392 37 37 LEU HD1 H 0.84 0.01 2 393 37 37 LEU HD2 H 0.84 0.01 2 394 37 37 LEU C C 177.68 0.01 1 395 37 37 LEU CA C 57.76 0.12 1 396 37 37 LEU CB C 41.85 0.11 1 397 37 37 LEU CG C 24.40 0.24 1 398 37 37 LEU CD1 C 24.22 0.23 2 399 37 37 LEU CD2 C 24.22 0.23 2 400 37 37 LEU N N 122.95 0.04 1 401 38 38 GLY H H 7.68 0.01 1 402 38 38 GLY HA2 H 3.78 0.00 2 403 38 38 GLY HA3 H 4.19 0.01 2 404 38 38 GLY C C 173.24 0.05 1 405 38 38 GLY CA C 45.47 0.06 1 406 38 38 GLY N N 109.75 0.04 1 407 39 39 LYS H H 8.19 0.01 1 408 39 39 LYS HA H 4.89 0.01 1 409 39 39 LYS HB2 H 1.62 0.00 2 410 39 39 LYS HB3 H 1.87 0.00 2 411 39 39 LYS HG2 H 0.84 0.00 2 412 39 39 LYS HG3 H 1.07 0.01 2 413 39 39 LYS C C 172.49 0.00 1 414 39 39 LYS CA C 54.15 0.26 1 415 39 39 LYS CB C 34.04 0.11 1 416 39 39 LYS CG C 24.69 0.00 1 417 39 39 LYS N N 122.17 0.07 1 418 40 40 PRO HA H 5.07 0.02 1 419 40 40 PRO HB2 H 1.77 0.01 2 420 40 40 PRO HB3 H 2.19 0.01 2 421 40 40 PRO HG2 H 2.18 0.01 2 422 40 40 PRO HG3 H 2.35 0.01 2 423 40 40 PRO HD2 H 4.02 0.00 2 424 40 40 PRO HD3 H 4.02 0.00 2 425 40 40 PRO C C 175.78 0.03 1 426 40 40 PRO CA C 62.08 0.18 1 427 40 40 PRO CB C 31.08 0.27 1 428 40 40 PRO CG C 29.18 0.18 1 429 40 40 PRO CD C 49.77 0.16 1 430 41 41 ILE H H 8.84 0.01 1 431 41 41 ILE HA H 5.69 0.01 1 432 41 41 ILE HB H 1.75 0.02 1 433 41 41 ILE HG2 H 0.75 0.01 1 434 41 41 ILE HD1 H 0.80 0.02 1 435 41 41 ILE C C 173.53 0.01 1 436 41 41 ILE CA C 57.38 0.22 1 437 41 41 ILE CB C 41.03 0.27 1 438 41 41 ILE CG2 C 17.38 0.28 1 439 41 41 ILE CD1 C 15.46 0.22 1 440 41 41 ILE N N 115.79 0.07 1 441 42 42 VAL H H 8.79 0.01 1 442 42 42 VAL HA H 4.96 0.01 1 443 42 42 VAL HB H 1.85 0.02 1 444 42 42 VAL HG1 H 0.57 0.01 2 445 42 42 VAL HG2 H 0.74 0.00 2 446 42 42 VAL C C 174.72 0.00 1 447 42 42 VAL CA C 60.29 0.11 1 448 42 42 VAL CB C 34.20 0.06 1 449 42 42 VAL CG1 C 21.78 0.13 2 450 42 42 VAL CG2 C 22.06 0.12 2 451 42 42 VAL N N 122.91 0.06 1 452 43 43 MET H H 9.08 0.02 1 453 43 43 MET HA H 5.86 0.01 1 454 43 43 MET HB2 H 1.80 0.02 2 455 43 43 MET HB3 H 2.08 0.00 2 456 43 43 MET HG2 H 2.38 0.01 2 457 43 43 MET HG3 H 2.56 0.01 2 458 43 43 MET HE H 1.90 0.01 1 459 43 43 MET C C 174.44 0.00 1 460 43 43 MET CA C 52.18 0.20 1 461 43 43 MET CB C 40.53 0.10 1 462 43 43 MET CG C 31.54 0.12 1 463 43 43 MET CE C 18.32 0.02 1 464 43 43 MET N N 124.20 0.06 1 465 44 44 GLY H H 9.20 0.02 1 466 44 44 GLY HA2 H 4.03 0.01 2 467 44 44 GLY HA3 H 4.24 0.01 2 468 44 44 GLY C C 175.23 0.01 1 469 44 44 GLY CA C 44.28 0.12 1 470 44 44 GLY N N 107.24 0.08 1 471 45 45 ARG H H 7.60 0.01 1 472 45 45 ARG HA H 3.87 0.01 1 473 45 45 ARG HB2 H 1.69 0.00 2 474 45 45 ARG HB3 H 1.82 0.02 2 475 45 45 ARG C C 178.29 0.05 1 476 45 45 ARG CA C 61.43 0.09 1 477 45 45 ARG CB C 29.45 0.07 1 478 45 45 ARG CG C 25.64 0.00 1 479 45 45 ARG N N 120.75 0.05 1 480 46 46 ASN H H 7.37 0.01 1 481 46 46 ASN HA H 4.58 0.02 1 482 46 46 ASN HB2 H 3.15 0.01 2 483 46 46 ASN HB3 H 3.42 0.01 2 484 46 46 ASN HD21 H 6.85 0.01 2 485 46 46 ASN HD22 H 7.25 0.01 2 486 46 46 ASN C C 178.47 0.03 1 487 46 46 ASN CA C 56.76 0.10 1 488 46 46 ASN CB C 35.53 0.09 1 489 46 46 ASN CG C 175.10 0.00 1 490 46 46 ASN N N 113.67 0.10 1 491 46 46 ASN ND2 N 109.17 0.17 1 492 47 47 THR H H 8.11 0.01 1 493 47 47 THR HA H 3.84 0.01 1 494 47 47 THR HB H 4.27 0.01 1 495 47 47 THR HG2 H 1.34 0.03 1 496 47 47 THR C C 175.45 0.10 1 497 47 47 THR CA C 68.79 0.35 1 498 47 47 THR CB C 71.25 0.00 1 499 47 47 THR CG2 C 19.38 0.09 1 500 47 47 THR N N 119.64 0.10 1 501 48 48 PHE H H 8.23 0.01 1 502 48 48 PHE HA H 4.33 0.01 1 503 48 48 PHE HB2 H 3.11 0.01 2 504 48 48 PHE HB3 H 3.41 0.00 2 505 48 48 PHE C C 177.56 0.02 1 506 48 48 PHE CA C 62.09 0.18 1 507 48 48 PHE CB C 38.63 0.35 1 508 48 48 PHE N N 122.99 0.28 1 509 49 49 GLU H H 8.30 0.02 1 510 49 49 GLU HA H 3.55 0.01 1 511 49 49 GLU HB2 H 1.94 0.01 2 512 49 49 GLU HB3 H 1.94 0.01 2 513 49 49 GLU HG2 H 2.32 0.01 2 514 49 49 GLU HG3 H 2.78 0.01 2 515 49 49 GLU C C 178.44 0.01 1 516 49 49 GLU CA C 59.19 0.08 1 517 49 49 GLU CB C 28.62 0.23 1 518 49 49 GLU CG C 37.69 0.23 1 519 49 49 GLU N N 117.89 0.08 1 520 50 50 SER H H 7.99 0.01 1 521 50 50 SER HA H 4.15 0.01 1 522 50 50 SER HB2 H 4.01 0.01 2 523 50 50 SER HB3 H 4.01 0.01 2 524 50 50 SER C C 175.89 0.01 1 525 50 50 SER CA C 60.66 0.06 1 526 50 50 SER CB C 63.58 0.27 1 527 50 50 SER N N 115.04 0.05 1 528 51 51 ILE H H 7.70 0.01 1 529 51 51 ILE HA H 3.38 0.01 1 530 51 51 ILE HB H 1.57 0.02 1 531 51 51 ILE HG12 H 1.62 0.00 2 532 51 51 ILE HG13 H 1.63 0.00 2 533 51 51 ILE HG2 H 0.40 0.01 1 534 51 51 ILE HD1 H 0.44 0.02 1 535 51 51 ILE C C 179.07 0.02 1 536 51 51 ILE CA C 65.17 0.12 1 537 51 51 ILE CB C 38.70 0.29 1 538 51 51 ILE CG1 C 27.07 0.22 1 539 51 51 ILE CG2 C 17.80 0.21 1 540 51 51 ILE CD1 C 14.47 0.07 1 541 51 51 ILE N N 123.84 0.04 1 542 52 52 GLY H H 7.90 0.01 1 543 52 52 GLY HA2 H 3.27 0.01 2 544 52 52 GLY HA3 H 3.85 0.01 2 545 52 52 GLY C C 172.85 0.01 1 546 52 52 GLY CA C 45.47 0.10 1 547 52 52 GLY N N 105.09 0.14 1 548 53 53 ARG H H 6.98 0.01 1 549 53 53 ARG HA H 4.71 0.01 1 550 53 53 ARG HB2 H 1.63 0.02 2 551 53 53 ARG HB3 H 2.00 0.01 2 552 53 53 ARG HG2 H 1.17 0.02 2 553 53 53 ARG HG3 H 1.26 0.01 2 554 53 53 ARG HD2 H 2.96 0.00 2 555 53 53 ARG HD3 H 3.26 0.00 2 556 53 53 ARG C C 170.82 0.00 1 557 53 53 ARG CA C 53.31 0.06 1 558 53 53 ARG CB C 28.36 0.12 1 559 53 53 ARG CG C 24.65 0.24 1 560 53 53 ARG CD C 43.57 0.00 1 561 53 53 ARG N N 115.32 0.06 1 562 54 54 PRO HA H 4.36 0.01 1 563 54 54 PRO HB2 H 1.69 0.03 2 564 54 54 PRO HB3 H 2.00 0.02 2 565 54 54 PRO HG2 H 1.65 0.02 2 566 54 54 PRO HG3 H 2.14 0.02 2 567 54 54 PRO HD2 H 3.50 0.02 2 568 54 54 PRO HD3 H 3.89 0.01 2 569 54 54 PRO C C 177.31 0.00 1 570 54 54 PRO CA C 61.41 0.27 1 571 54 54 PRO CB C 31.82 0.10 1 572 54 54 PRO CG C 28.60 0.00 1 573 54 54 PRO CD C 50.55 0.16 1 574 55 55 LEU H H 9.39 0.01 1 575 55 55 LEU HA H 4.58 0.01 1 576 55 55 LEU HB2 H 1.11 0.01 2 577 55 55 LEU HB3 H 1.59 0.00 2 578 55 55 LEU HG H 1.65 0.00 1 579 55 55 LEU HD1 H 0.42 0.01 2 580 55 55 LEU HD2 H 0.77 0.00 2 581 55 55 LEU C C 176.38 0.00 1 582 55 55 LEU CA C 51.91 0.17 1 583 55 55 LEU CB C 40.39 0.14 1 584 55 55 LEU CG C 26.16 0.00 1 585 55 55 LEU CD1 C 21.93 0.02 2 586 55 55 LEU CD2 C 25.76 0.20 2 587 55 55 LEU N N 126.33 0.07 1 588 57 57 GLY HA2 H 3.78 0.01 2 589 57 57 GLY HA3 H 3.94 0.01 2 590 57 57 GLY C C 173.73 0.00 1 591 57 57 GLY CA C 46.80 0.29 1 592 58 58 ARG H H 7.30 0.01 1 593 58 58 ARG HA H 4.33 0.01 1 594 58 58 ARG HB2 H 2.07 0.01 2 595 58 58 ARG HB3 H 2.07 0.01 2 596 58 58 ARG HG2 H 1.29 0.03 2 597 58 58 ARG HG3 H 1.34 0.03 2 598 58 58 ARG HD2 H 2.94 0.03 2 599 58 58 ARG HD3 H 2.98 0.01 2 600 58 58 ARG C C 174.04 0.01 1 601 58 58 ARG CA C 54.77 0.31 1 602 58 58 ARG CB C 36.32 0.29 1 603 58 58 ARG CG C 28.15 0.22 1 604 58 58 ARG CD C 42.97 0.02 1 605 58 58 ARG N N 119.22 0.06 1 606 59 59 LEU H H 7.53 0.01 1 607 59 59 LEU HA H 4.41 0.00 1 608 59 59 LEU HB2 H 1.51 0.04 2 609 59 59 LEU HB3 H 1.93 0.01 2 610 59 59 LEU HD1 H 0.87 0.01 2 611 59 59 LEU HD2 H 0.88 0.01 2 612 59 59 LEU C C 174.90 0.05 1 613 59 59 LEU CA C 55.17 0.08 1 614 59 59 LEU CB C 41.74 0.08 1 615 59 59 LEU CD1 C 23.00 0.11 2 616 59 59 LEU CD2 C 26.87 0.09 2 617 59 59 LEU N N 125.48 0.05 1 618 60 60 ASN H H 9.27 0.01 1 619 60 60 ASN HA H 4.78 0.02 1 620 60 60 ASN HB2 H 1.93 0.02 2 621 60 60 ASN HB3 H 3.10 0.01 2 622 60 60 ASN HD21 H 6.92 0.01 2 623 60 60 ASN HD22 H 7.81 0.01 2 624 60 60 ASN C C 172.36 0.01 1 625 60 60 ASN CA C 53.64 0.14 1 626 60 60 ASN CB C 41.39 0.20 1 627 60 60 ASN CG C 175.81 0.03 1 628 60 60 ASN N N 126.48 0.04 1 629 60 60 ASN ND2 N 110.50 0.13 1 630 61 61 ILE H H 9.10 0.01 1 631 61 61 ILE HA H 4.79 0.01 1 632 61 61 ILE HB H 1.90 0.01 1 633 61 61 ILE HG12 H 1.51 0.01 2 634 61 61 ILE HG13 H 1.90 0.02 2 635 61 61 ILE HG2 H 0.75 0.01 1 636 61 61 ILE HD1 H 0.74 0.01 1 637 61 61 ILE C C 173.61 0.02 1 638 61 61 ILE CA C 60.43 0.08 1 639 61 61 ILE CB C 39.17 0.07 1 640 61 61 ILE CG1 C 27.73 0.20 1 641 61 61 ILE CG2 C 18.53 0.12 1 642 61 61 ILE CD1 C 13.88 0.05 1 643 61 61 ILE N N 126.72 0.04 1 644 62 62 VAL H H 8.94 0.01 1 645 62 62 VAL HA H 4.76 0.01 1 646 62 62 VAL HB H 1.51 0.01 1 647 62 62 VAL HG1 H 0.30 0.00 2 648 62 62 VAL HG2 H 0.77 0.01 2 649 62 62 VAL C C 174.18 0.02 1 650 62 62 VAL CA C 59.96 0.12 1 651 62 62 VAL CB C 34.80 0.11 1 652 62 62 VAL CG1 C 20.52 0.14 2 653 62 62 VAL CG2 C 20.73 0.11 2 654 62 62 VAL N N 127.53 0.07 1 655 63 63 LEU H H 8.62 0.01 1 656 63 63 LEU HA H 4.81 0.02 1 657 63 63 LEU HB2 H 0.30 0.01 2 658 63 63 LEU HB3 H 0.83 0.02 2 659 63 63 LEU HG H 0.83 0.02 1 660 63 63 LEU HD1 H -0.01 0.03 2 661 63 63 LEU HD2 H 0.12 0.01 2 662 63 63 LEU C C 175.58 0.01 1 663 63 63 LEU CA C 53.61 0.19 1 664 63 63 LEU CB C 41.80 0.14 1 665 63 63 LEU CG C 27.98 0.12 1 666 63 63 LEU CD1 C 25.20 0.09 2 667 63 63 LEU CD2 C 25.76 0.16 2 668 63 63 LEU N N 128.29 0.07 1 669 64 64 SER H H 8.34 0.01 1 670 64 64 SER HA H 5.05 0.01 1 671 64 64 SER HB2 H 3.23 0.03 2 672 64 64 SER HB3 H 3.77 0.01 2 673 64 64 SER C C 175.57 0.02 1 674 64 64 SER CA C 58.70 0.24 1 675 64 64 SER CB C 65.92 0.26 1 676 64 64 SER N N 114.40 0.07 1 677 65 65 ARG H H 10.25 0.01 1 678 65 65 ARG HA H 4.60 0.01 1 679 65 65 ARG HB2 H 2.08 0.01 2 680 65 65 ARG HB3 H 2.08 0.01 2 681 65 65 ARG HG2 H 1.44 0.03 2 682 65 65 ARG HG3 H 1.93 0.01 2 683 65 65 ARG HD2 H 2.95 0.02 2 684 65 65 ARG HD3 H 2.95 0.02 2 685 65 65 ARG C C 177.78 0.03 1 686 65 65 ARG CA C 56.21 0.25 1 687 65 65 ARG CB C 29.88 0.36 1 688 65 65 ARG CG C 29.02 0.32 1 689 65 65 ARG CD C 42.82 0.28 1 690 65 65 ARG N N 126.86 0.09 1 691 66 66 GLN H H 9.09 0.02 1 692 66 66 GLN HA H 4.28 0.02 1 693 66 66 GLN HB2 H 2.08 0.01 2 694 66 66 GLN HB3 H 2.08 0.01 2 695 66 66 GLN HG2 H 2.15 0.01 2 696 66 66 GLN HG3 H 2.50 0.01 2 697 66 66 GLN HE21 H 6.68 0.01 2 698 66 66 GLN HE22 H 7.78 0.02 2 699 66 66 GLN C C 177.69 0.01 1 700 66 66 GLN CA C 56.49 0.03 1 701 66 66 GLN CB C 30.21 0.09 1 702 66 66 GLN CG C 34.93 0.24 1 703 66 66 GLN CD C 180.75 0.03 1 704 66 66 GLN N N 121.90 0.08 1 705 66 66 GLN NE2 N 113.03 0.26 1 706 67 67 THR H H 8.69 0.00 1 707 67 67 THR HA H 4.13 0.01 1 708 67 67 THR HB H 4.23 0.01 1 709 67 67 THR HG2 H 1.27 0.01 1 710 67 67 THR C C 174.94 0.02 1 711 67 67 THR CA C 63.74 0.20 1 712 67 67 THR CB C 69.19 0.48 1 713 67 67 THR CG2 C 21.85 0.16 1 714 67 67 THR N N 118.53 0.07 1 715 68 68 ASP H H 8.55 0.01 1 716 68 68 ASP HA H 4.57 0.01 1 717 68 68 ASP HB2 H 2.69 0.02 2 718 68 68 ASP HB3 H 2.82 0.04 2 719 68 68 ASP C C 174.63 0.03 1 720 68 68 ASP CA C 53.40 0.12 1 721 68 68 ASP CB C 39.64 0.20 1 722 68 68 ASP N N 119.82 0.04 1 723 69 69 TYR H H 7.33 0.00 1 724 69 69 TYR HA H 4.39 0.02 1 725 69 69 TYR HB2 H 2.71 0.01 2 726 69 69 TYR HB3 H 2.88 0.01 2 727 69 69 TYR C C 174.15 0.01 1 728 69 69 TYR CA C 58.40 0.23 1 729 69 69 TYR CB C 39.77 0.30 1 730 69 69 TYR N N 122.46 0.03 1 731 70 70 GLN H H 8.59 0.01 1 732 70 70 GLN HA H 4.32 0.01 1 733 70 70 GLN HB2 H 1.75 0.01 2 734 70 70 GLN HB3 H 1.90 0.01 2 735 70 70 GLN HG2 H 2.09 0.01 2 736 70 70 GLN HG3 H 2.14 0.01 2 737 70 70 GLN HE21 H 6.75 0.01 2 738 70 70 GLN HE22 H 7.53 0.01 2 739 70 70 GLN C C 171.04 0.00 1 740 70 70 GLN CA C 53.39 0.15 1 741 70 70 GLN CB C 29.36 0.08 1 742 70 70 GLN CG C 34.00 0.08 1 743 70 70 GLN CD C 181.00 0.03 1 744 70 70 GLN N N 125.27 0.04 1 745 70 70 GLN NE2 N 112.72 0.20 1 746 71 71 PRO HA H 4.32 0.01 1 747 71 71 PRO HB2 H 1.63 0.00 2 748 71 71 PRO HB3 H 1.79 0.00 2 749 71 71 PRO HG2 H 0.84 0.03 2 750 71 71 PRO HG3 H 1.35 0.02 2 751 71 71 PRO HD2 H 2.03 0.01 2 752 71 71 PRO HD3 H 2.55 0.01 2 753 71 71 PRO C C 176.27 0.01 1 754 71 71 PRO CA C 62.14 0.11 1 755 71 71 PRO CB C 31.56 0.03 1 756 71 71 PRO CG C 27.94 0.00 1 757 71 71 PRO CD C 49.71 0.28 1 758 72 72 GLU H H 8.44 0.01 1 759 72 72 GLU HA H 4.09 0.02 1 760 72 72 GLU HB2 H 1.93 0.01 2 761 72 72 GLU HB3 H 1.93 0.01 2 762 72 72 GLU HG2 H 2.27 0.02 2 763 72 72 GLU HG3 H 2.27 0.02 2 764 72 72 GLU C C 178.34 0.00 1 765 72 72 GLU CA C 57.20 0.17 1 766 72 72 GLU CB C 30.06 0.15 1 767 72 72 GLU CG C 36.46 0.03 1 768 72 72 GLU N N 121.75 0.04 1 769 73 73 GLY H H 8.68 0.01 1 770 73 73 GLY HA2 H 3.67 0.01 2 771 73 73 GLY HA3 H 4.02 0.01 2 772 73 73 GLY C C 173.73 0.02 1 773 73 73 GLY CA C 45.94 0.18 1 774 73 73 GLY N N 108.18 0.04 1 775 74 74 VAL H H 6.91 0.01 1 776 74 74 VAL HA H 4.76 0.01 1 777 74 74 VAL HB H 1.64 0.01 1 778 74 74 VAL HG1 H 0.06 0.00 2 779 74 74 VAL HG2 H 0.41 0.01 2 780 74 74 VAL C C 174.46 0.01 1 781 74 74 VAL CA C 58.14 0.17 1 782 74 74 VAL CB C 34.39 0.11 1 783 74 74 VAL CG1 C 18.14 0.06 2 784 74 74 VAL CG2 C 21.84 0.09 2 785 74 74 VAL N N 108.70 0.04 1 786 75 75 THR H H 8.80 0.01 1 787 75 75 THR HA H 4.47 0.01 1 788 75 75 THR HB H 3.88 0.01 1 789 75 75 THR HG2 H 1.09 0.00 1 790 75 75 THR C C 172.69 0.01 1 791 75 75 THR CA C 62.20 0.20 1 792 75 75 THR CB C 70.61 0.15 1 793 75 75 THR CG2 C 21.01 0.01 1 794 75 75 THR N N 120.91 0.18 1 795 76 76 VAL H H 8.91 0.01 1 796 76 76 VAL HA H 5.23 0.01 1 797 76 76 VAL HB H 1.96 0.00 1 798 76 76 VAL HG1 H 0.83 0.01 2 799 76 76 VAL HG2 H 1.11 0.01 2 800 76 76 VAL C C 176.53 0.00 1 801 76 76 VAL CA C 61.11 0.14 1 802 76 76 VAL CB C 32.75 0.11 1 803 76 76 VAL CG1 C 22.97 0.19 2 804 76 76 VAL CG2 C 21.62 0.15 2 805 76 76 VAL N N 129.12 0.05 1 806 77 77 VAL H H 8.93 0.01 1 807 77 77 VAL HA H 4.84 0.01 1 808 77 77 VAL HB H 2.17 0.01 1 809 77 77 VAL HG1 H 0.56 0.01 2 810 77 77 VAL HG2 H 0.71 0.01 2 811 77 77 VAL C C 174.07 0.00 1 812 77 77 VAL CA C 58.64 0.24 1 813 77 77 VAL CB C 35.46 0.13 1 814 77 77 VAL CG1 C 18.73 0.07 2 815 77 77 VAL CG2 C 21.93 0.12 2 816 77 77 VAL N N 120.51 0.05 1 817 78 78 ALA H H 8.83 0.01 1 818 78 78 ALA HA H 5.18 0.01 1 819 78 78 ALA HB H 1.57 0.01 1 820 78 78 ALA C C 177.56 0.02 1 821 78 78 ALA CA C 51.73 0.13 1 822 78 78 ALA CB C 21.34 0.11 1 823 78 78 ALA N N 119.52 0.09 1 824 79 79 THR H H 7.21 0.01 1 825 79 79 THR HA H 5.04 0.02 1 826 79 79 THR HB H 4.65 0.01 1 827 79 79 THR HG2 H 1.32 0.01 1 828 79 79 THR C C 174.48 0.02 1 829 79 79 THR CA C 59.25 0.18 1 830 79 79 THR CB C 73.76 0.09 1 831 79 79 THR CG2 C 22.20 0.16 1 832 79 79 THR N N 103.36 0.06 1 833 80 80 LEU H H 8.96 0.02 1 834 80 80 LEU HA H 3.84 0.01 1 835 80 80 LEU HB2 H 1.55 0.01 1 836 80 80 LEU HB3 H 1.74 0.01 1 837 80 80 LEU HD1 H 0.66 0.00 2 838 80 80 LEU HD2 H 0.91 0.01 2 839 80 80 LEU C C 179.20 0.00 1 840 80 80 LEU CA C 57.86 0.23 1 841 80 80 LEU CB C 41.35 0.09 1 842 80 80 LEU CD1 C 22.96 0.19 2 843 80 80 LEU CD2 C 25.48 0.24 2 844 80 80 LEU N N 122.74 0.09 1 845 81 81 GLU H H 8.79 0.01 1 846 81 81 GLU HA H 3.93 0.01 1 847 81 81 GLU HB2 H 2.24 0.01 2 848 81 81 GLU HB3 H 2.23 0.02 2 849 81 81 GLU HG2 H 2.43 0.01 2 850 81 81 GLU HG3 H 2.43 0.01 2 851 81 81 GLU C C 179.66 0.01 1 852 81 81 GLU CA C 60.58 0.12 1 853 81 81 GLU CB C 28.39 0.22 1 854 81 81 GLU CG C 37.11 0.18 1 855 81 81 GLU N N 119.50 0.04 1 856 82 82 ASP H H 8.09 0.01 1 857 82 82 ASP HA H 4.43 0.01 1 858 82 82 ASP HB2 H 2.70 0.03 2 859 82 82 ASP HB3 H 2.69 0.02 2 860 82 82 ASP C C 179.08 0.05 1 861 82 82 ASP CA C 56.87 0.08 1 862 82 82 ASP CB C 40.53 0.16 1 863 82 82 ASP N N 119.07 0.16 1 864 83 83 ALA H H 7.81 0.01 1 865 83 83 ALA HA H 3.93 0.01 1 866 83 83 ALA HB H 1.44 0.01 1 867 83 83 ALA C C 177.30 0.04 1 868 83 83 ALA CA C 55.65 0.08 1 869 83 83 ALA CB C 17.97 0.05 1 870 83 83 ALA N N 124.81 0.07 1 871 84 84 VAL H H 7.46 0.01 1 872 84 84 VAL HA H 3.36 0.01 1 873 84 84 VAL HB H 2.17 0.01 1 874 84 84 VAL HG1 H 0.91 0.01 2 875 84 84 VAL HG2 H 0.93 0.03 2 876 84 84 VAL C C 179.53 0.01 1 877 84 84 VAL CA C 66.70 0.13 1 878 84 84 VAL CB C 31.61 0.13 1 879 84 84 VAL CG1 C 21.37 0.07 2 880 84 84 VAL CG2 C 22.06 0.00 2 881 84 84 VAL N N 116.02 0.05 1 882 85 85 VAL H H 7.51 0.01 1 883 85 85 VAL HA H 3.59 0.01 1 884 85 85 VAL HB H 2.06 0.01 1 885 85 85 VAL HG1 H 0.92 0.01 2 886 85 85 VAL HG2 H 1.08 0.00 2 887 85 85 VAL C C 179.27 0.02 1 888 85 85 VAL CA C 66.45 0.11 1 889 85 85 VAL CB C 31.98 0.09 1 890 85 85 VAL CG1 C 21.14 0.07 2 891 85 85 VAL CG2 C 22.70 0.11 2 892 85 85 VAL N N 120.11 0.04 1 893 86 86 ALA H H 8.08 0.01 1 894 86 86 ALA HA H 3.99 0.01 1 895 86 86 ALA HB H 1.39 0.01 1 896 86 86 ALA C C 177.83 0.02 1 897 86 86 ALA CA C 54.27 0.18 1 898 86 86 ALA CB C 17.79 0.18 1 899 86 86 ALA N N 122.09 0.05 1 900 87 87 ALA H H 7.40 0.03 1 901 87 87 ALA HA H 3.82 0.00 1 902 87 87 ALA HB H 1.37 0.00 1 903 87 87 ALA C C 177.28 0.01 1 904 87 87 ALA CA C 53.64 0.19 1 905 87 87 ALA CB C 19.18 0.15 1 906 87 87 ALA N N 118.14 0.05 1 907 88 88 GLY H H 7.25 0.01 1 908 88 88 GLY HA2 H 3.74 0.00 2 909 88 88 GLY HA3 H 3.89 0.01 2 910 88 88 GLY C C 174.15 0.01 1 911 88 88 GLY CA C 45.00 0.12 1 912 88 88 GLY N N 101.29 0.04 1 913 89 89 ASP H H 8.53 0.01 1 914 89 89 ASP HA H 4.77 0.01 1 915 89 89 ASP HB2 H 2.49 0.01 2 916 89 89 ASP HB3 H 2.78 0.01 2 917 89 89 ASP C C 175.78 0.04 1 918 89 89 ASP CA C 53.43 0.18 1 919 89 89 ASP CB C 39.33 0.06 1 920 89 89 ASP N N 121.82 0.07 1 921 90 90 VAL H H 7.25 0.01 1 922 90 90 VAL HA H 4.66 0.01 1 923 90 90 VAL HB H 2.48 0.01 1 924 90 90 VAL HG1 H 0.65 0.02 2 925 90 90 VAL HG2 H 0.98 0.00 2 926 90 90 VAL C C 176.50 0.01 1 927 90 90 VAL CA C 59.41 0.19 1 928 90 90 VAL CB C 34.39 0.08 1 929 90 90 VAL CG1 C 17.63 0.12 2 930 90 90 VAL CG2 C 21.73 0.11 2 931 90 90 VAL N N 113.91 0.04 1 932 91 91 GLU H H 8.75 0.00 1 933 91 91 GLU HA H 4.14 0.01 1 934 91 91 GLU HB2 H 2.05 0.01 2 935 91 91 GLU HB3 H 2.05 0.01 2 936 91 91 GLU HG2 H 2.30 0.03 2 937 91 91 GLU HG3 H 2.30 0.03 2 938 91 91 GLU C C 178.07 0.01 1 939 91 91 GLU CA C 58.69 0.14 1 940 91 91 GLU CB C 30.44 0.09 1 941 91 91 GLU CG C 36.54 0.03 1 942 91 91 GLU N N 119.33 0.03 1 943 92 92 GLU H H 8.06 0.01 1 944 92 92 GLU HA H 5.24 0.01 1 945 92 92 GLU HB2 H 2.25 0.01 2 946 92 92 GLU HB3 H 2.25 0.01 2 947 92 92 GLU HG2 H 1.88 0.02 2 948 92 92 GLU HG3 H 1.88 0.02 2 949 92 92 GLU C C 172.75 0.00 1 950 92 92 GLU CA C 55.26 0.12 1 951 92 92 GLU CB C 33.99 0.09 1 952 92 92 GLU CG C 35.71 0.12 1 953 92 92 GLU N N 119.96 0.06 1 954 93 93 LEU H H 8.95 0.01 1 955 93 93 LEU HA H 4.57 0.01 1 956 93 93 LEU HB2 H 1.65 0.01 2 957 93 93 LEU HB3 H 1.87 0.01 2 958 93 93 LEU HG H 1.48 0.02 1 959 93 93 LEU HD1 H 0.82 0.01 2 960 93 93 LEU HD2 H 0.83 0.01 2 961 93 93 LEU C C 174.08 0.01 1 962 93 93 LEU CA C 53.36 0.10 1 963 93 93 LEU CB C 45.65 0.18 1 964 93 93 LEU CD1 C 26.76 0.21 2 965 93 93 LEU CD2 C 24.94 0.25 2 966 93 93 LEU N N 129.86 0.05 1 967 94 94 MET H H 8.00 0.01 1 968 94 94 MET HA H 5.14 0.01 1 969 94 94 MET HB2 H 2.14 0.03 2 970 94 94 MET HB3 H 2.15 0.02 2 971 94 94 MET HG2 H 2.36 0.01 2 972 94 94 MET HG3 H 2.36 0.01 2 973 94 94 MET C C 174.32 0.02 1 974 94 94 MET CA C 52.16 0.20 1 975 94 94 MET CB C 30.37 0.30 1 976 94 94 MET CG C 32.04 0.00 1 977 94 94 MET N N 120.43 0.08 1 978 95 95 ILE H H 9.73 0.01 1 979 95 95 ILE HA H 4.66 0.01 1 980 95 95 ILE HB H 2.37 0.02 1 981 95 95 ILE HG12 H 1.39 0.03 2 982 95 95 ILE HG13 H 1.44 0.03 2 983 95 95 ILE HG2 H 0.99 0.01 1 984 95 95 ILE HD1 H 0.74 0.02 1 985 95 95 ILE C C 177.45 0.10 1 986 95 95 ILE CA C 60.43 0.07 1 987 95 95 ILE CB C 37.48 0.21 1 988 95 95 ILE CG1 C 27.88 0.10 1 989 95 95 ILE CG2 C 19.91 0.12 1 990 95 95 ILE CD1 C 12.14 0.08 1 991 95 95 ILE N N 125.83 0.06 1 992 96 96 ILE H H 9.21 0.01 1 993 96 96 ILE HA H 5.77 0.01 1 994 96 96 ILE HB H 2.84 0.02 1 995 96 96 ILE HG2 H 1.06 0.02 1 996 96 96 ILE HD1 H 1.20 0.02 1 997 96 96 ILE C C 174.19 0.01 1 998 96 96 ILE CA C 60.62 0.18 1 999 96 96 ILE CB C 38.90 0.16 1 1000 96 96 ILE CG2 C 17.92 0.19 1 1001 96 96 ILE CD1 C 16.77 0.23 1 1002 96 96 ILE N N 120.66 0.12 1 1003 97 97 GLY H H 6.33 0.01 1 1004 97 97 GLY HA2 H 2.13 0.01 2 1005 97 97 GLY HA3 H 4.05 0.01 2 1006 97 97 GLY C C 174.32 0.02 1 1007 97 97 GLY CA C 41.27 0.20 1 1008 97 97 GLY N N 102.41 0.10 1 1009 98 98 GLY H H 7.83 0.02 1 1010 98 98 GLY HA2 H 3.01 0.01 2 1011 98 98 GLY HA3 H 4.08 0.01 2 1012 98 98 GLY C C 173.84 0.06 1 1013 98 98 GLY CA C 46.53 0.08 1 1014 98 98 GLY N N 110.43 0.07 1 1015 99 99 ALA H H 7.43 0.01 1 1016 99 99 ALA HA H 3.97 0.01 1 1017 99 99 ALA HB H 1.72 0.01 1 1018 99 99 ALA C C 179.80 0.06 1 1019 99 99 ALA CA C 57.00 0.05 1 1020 99 99 ALA CB C 19.07 0.18 1 1021 99 99 ALA N N 124.07 0.07 1 1022 100 100 THR H H 8.86 0.01 1 1023 100 100 THR HA H 4.34 0.02 1 1024 100 100 THR HB H 4.35 0.01 1 1025 100 100 THR HG2 H 1.59 0.01 1 1026 100 100 THR C C 178.71 0.01 1 1027 100 100 THR CA C 66.56 0.09 1 1028 100 100 THR CB C 68.04 0.13 1 1029 100 100 THR CG2 C 22.33 0.13 1 1030 100 100 THR N N 109.66 0.17 1 1031 101 101 ILE H H 6.76 0.01 1 1032 101 101 ILE HA H 3.75 0.02 1 1033 101 101 ILE HB H 2.14 0.02 1 1034 101 101 ILE HG12 H 1.01 0.02 2 1035 101 101 ILE HG13 H 1.59 0.02 2 1036 101 101 ILE HG2 H 0.62 0.01 1 1037 101 101 ILE HD1 H 0.13 0.01 1 1038 101 101 ILE C C 178.50 0.01 1 1039 101 101 ILE CA C 61.72 0.22 1 1040 101 101 ILE CB C 35.55 0.09 1 1041 101 101 ILE CG1 C 21.84 0.30 1 1042 101 101 ILE CG2 C 18.88 0.27 1 1043 101 101 ILE CD1 C 10.15 0.14 1 1044 101 101 ILE N N 124.68 0.10 1 1045 102 102 TYR H H 8.69 0.01 1 1046 102 102 TYR HA H 4.46 0.01 1 1047 102 102 TYR HB2 H 2.32 0.01 2 1048 102 102 TYR HB3 H 2.56 0.02 2 1049 102 102 TYR C C 178.54 0.00 1 1050 102 102 TYR CA C 58.98 0.20 1 1051 102 102 TYR CB C 38.01 0.28 1 1052 102 102 TYR N N 118.90 0.10 1 1053 103 103 ASN H H 8.59 0.02 1 1054 103 103 ASN HA H 4.22 0.01 1 1055 103 103 ASN HB2 H 2.83 0.01 2 1056 103 103 ASN HB3 H 3.06 0.01 2 1057 103 103 ASN HD21 H 7.05 0.01 2 1058 103 103 ASN HD22 H 7.48 0.01 2 1059 103 103 ASN C C 178.01 0.05 1 1060 103 103 ASN CA C 56.62 0.12 1 1061 103 103 ASN CB C 38.53 0.22 1 1062 103 103 ASN CG C 175.87 0.00 1 1063 103 103 ASN N N 114.95 0.06 1 1064 103 103 ASN ND2 N 110.96 0.20 1 1065 104 104 GLN H H 7.56 0.01 1 1066 104 104 GLN HA H 4.21 0.00 1 1067 104 104 GLN HB2 H 2.32 0.02 2 1068 104 104 GLN HB3 H 2.32 0.02 2 1069 104 104 GLN HG2 H 2.30 0.01 2 1070 104 104 GLN HG3 H 2.31 0.01 2 1071 104 104 GLN HE21 H 7.16 0.01 2 1072 104 104 GLN HE22 H 9.27 0.01 2 1073 104 104 GLN C C 177.89 0.02 1 1074 104 104 GLN CA C 58.67 0.07 1 1075 104 104 GLN CB C 32.44 0.26 1 1076 104 104 GLN CG C 36.60 0.05 1 1077 104 104 GLN N N 116.89 0.08 1 1078 104 104 GLN NE2 N 114.2 0.19 1 1079 105 105 CYS H H 7.81 0.01 1 1080 105 105 CYS HA H 4.52 0.01 1 1081 105 105 CYS HB2 H 2.9 0.03 2 1082 105 105 CYS HB3 H 2.94 0.01 2 1083 105 105 CYS C C 175.11 0.01 1 1084 105 105 CYS CA C 60.7 0.06 1 1085 105 105 CYS CB C 30.35 0.21 1 1086 105 105 CYS N N 113.77 0.09 1 1087 106 106 LEU H H 7.47 0.01 1 1088 106 106 LEU HA H 4.00 0.01 1 1089 106 106 LEU HB2 H 1.73 0.01 2 1090 106 106 LEU HB3 H 1.90 0.02 2 1091 106 106 LEU HG H 1.85 0.02 1 1092 106 106 LEU HD1 H 1.05 0.01 2 1093 106 106 LEU HD2 H 1.15 0.01 2 1094 106 106 LEU C C 177.45 0.01 1 1095 106 106 LEU CA C 59.25 0.26 1 1096 106 106 LEU CB C 40.84 0.24 1 1097 106 106 LEU CG C 26.81 0.20 1 1098 106 106 LEU CD1 C 26.61 0.18 2 1099 106 106 LEU CD2 C 24.11 0.11 2 1100 106 106 LEU N N 121.29 0.06 1 1101 107 107 ALA H H 8.65 0.01 1 1102 107 107 ALA HA H 3.68 0.01 1 1103 107 107 ALA HB H 1.41 0.01 1 1104 107 107 ALA C C 178.32 0.02 1 1105 107 107 ALA CA C 54.92 0.20 1 1106 107 107 ALA CB C 17.93 0.18 1 1107 107 107 ALA N N 116.68 0.06 1 1108 108 108 ALA H H 7.51 0.01 1 1109 108 108 ALA HA H 4.35 0.01 1 1110 108 108 ALA HB H 1.40 0.00 1 1111 108 108 ALA C C 176.91 0.00 1 1112 108 108 ALA CA C 51.47 0.21 1 1113 108 108 ALA CB C 19.61 0.32 1 1114 108 108 ALA N N 118.77 0.04 1 1115 109 109 ALA H H 7.57 0.01 1 1116 109 109 ALA HA H 4.21 0.01 1 1117 109 109 ALA HB H 1.68 0.01 1 1118 109 109 ALA C C 177.05 0.02 1 1119 109 109 ALA CA C 53.54 0.21 1 1120 109 109 ALA CB C 18.16 0.18 1 1121 109 109 ALA N N 121.07 0.08 1 1122 110 110 ASP H H 9.87 0.01 1 1123 110 110 ASP HA H 4.82 0.01 1 1124 110 110 ASP HB2 H 2.79 0.01 2 1125 110 110 ASP HB3 H 3.02 0.01 2 1126 110 110 ASP C C 177.05 0.02 1 1127 110 110 ASP CA C 56.49 0.08 1 1128 110 110 ASP CB C 44.25 0.24 1 1129 110 110 ASP N N 122.47 0.10 1 1130 111 111 ARG H H 7.95 0.01 1 1131 111 111 ARG HA H 5.81 0.02 1 1132 111 111 ARG HB2 H 1.89 0.01 2 1133 111 111 ARG HB3 H 2.45 0.03 2 1134 111 111 ARG HG2 H 1.63 0.01 2 1135 111 111 ARG HG3 H 1.67 0.01 2 1136 111 111 ARG HD2 H 2.86 0.02 2 1137 111 111 ARG HD3 H 3.24 0.02 2 1138 111 111 ARG C C 175.34 0.01 1 1139 111 111 ARG CA C 55.07 0.23 1 1140 111 111 ARG CB C 35.40 0.23 1 1141 111 111 ARG CG C 27.81 0.18 1 1142 111 111 ARG CD C 44.07 0.22 1 1143 111 111 ARG N N 117.16 0.11 1 1144 112 112 LEU H H 9.12 0.01 1 1145 112 112 LEU HA H 5.29 0.01 1 1146 112 112 LEU HB2 H 0.62 0.01 2 1147 112 112 LEU HB3 H 1.17 0.03 2 1148 112 112 LEU HG H 0.77 0.01 1 1149 112 112 LEU HD1 H -0.21 0.01 2 1150 112 112 LEU HD2 H -0.39 0.01 2 1151 112 112 LEU C C 174.08 0.00 1 1152 112 112 LEU CA C 52.97 0.12 1 1153 112 112 LEU CB C 44.01 0.10 1 1154 112 112 LEU CG C 25.52 0.18 1 1155 112 112 LEU CD1 C 22.81 0.14 2 1156 112 112 LEU CD2 C 25.70 0.13 2 1157 112 112 LEU N N 119.83 0.07 1 1158 113 113 TYR H H 9.63 0.01 1 1159 113 113 TYR HA H 4.69 0.01 1 1160 113 113 TYR HB2 H 2.86 0.02 2 1161 113 113 TYR HB3 H 3.33 0.01 2 1162 113 113 TYR C C 174.66 0.03 1 1163 113 113 TYR CA C 55.58 0.14 1 1164 113 113 TYR CB C 38.09 0.09 1 1165 113 113 TYR N N 125.78 0.06 1 1166 114 114 LEU H H 8.64 0.01 1 1167 114 114 LEU HA H 5.03 0.01 1 1168 114 114 LEU HB2 H 0.28 0.02 2 1169 114 114 LEU HB3 H 1.40 0.01 2 1170 114 114 LEU HG H 0.90 0.02 1 1171 114 114 LEU HD1 H -0.21 0.01 2 1172 114 114 LEU HD2 H -0.21 0.01 2 1173 114 114 LEU C C 175.33 0.01 1 1174 114 114 LEU CA C 52.89 0.09 1 1175 114 114 LEU CB C 44.25 0.14 1 1176 114 114 LEU CG C 25.55 0.08 1 1177 114 114 LEU CD1 C 25.55 0.12 2 1178 114 114 LEU CD2 C 22.46 0.21 2 1179 114 114 LEU N N 122.48 0.05 1 1180 115 115 THR H H 8.47 0.01 1 1181 115 115 THR HA H 5.35 0.01 1 1182 115 115 THR HB H 3.85 0.01 1 1183 115 115 THR HG2 H 1.08 0.01 1 1184 115 115 THR C C 173.55 0.01 1 1185 115 115 THR CA C 60.21 0.10 1 1186 115 115 THR CB C 69.14 0.26 1 1187 115 115 THR CG2 C 25.27 0.10 1 1188 115 115 THR N N 119.50 0.13 1 1189 116 116 HIS H H 9.41 0.01 1 1190 116 116 HIS HA H 5.04 0.01 1 1191 116 116 HIS HB2 H 2.91 0.01 2 1192 116 116 HIS HB3 H 2.91 0.01 2 1193 116 116 HIS C C 175.30 0.01 1 1194 116 116 HIS CA C 55.46 0.13 1 1195 116 116 HIS CB C 31.06 0.13 1 1196 116 116 HIS N N 126.28 0.06 1 1197 117 117 ILE H H 9.33 0.01 1 1198 117 117 ILE HA H 4.07 0.01 1 1199 117 117 ILE HB H 0.80 0.01 1 1200 117 117 ILE HG12 H 0.12 0.01 2 1201 117 117 ILE HG13 H 0.73 0.01 2 1202 117 117 ILE HG2 H 0.25 0.00 1 1203 117 117 ILE HD1 H -0.72 0.01 1 1204 117 117 ILE C C 176.13 0.01 1 1205 117 117 ILE CA C 60.36 0.12 1 1206 117 117 ILE CB C 39.20 0.13 1 1207 117 117 ILE CG1 C 26.53 0.23 1 1208 117 117 ILE CG2 C 18.38 0.20 1 1209 117 117 ILE CD1 C 12.75 0.13 1 1210 117 117 ILE N N 127.92 0.07 1 1211 118 118 GLU H H 8.50 0.01 1 1212 118 118 GLU HA H 4.29 0.01 1 1213 118 118 GLU HB2 H 1.91 0.01 2 1214 118 118 GLU HB3 H 2.22 0.01 2 1215 118 118 GLU HG2 H 2.22 0.01 2 1216 118 118 GLU HG3 H 2.22 0.01 2 1217 118 118 GLU C C 173.29 0.01 1 1218 118 118 GLU CA C 55.61 0.08 1 1219 118 118 GLU CB C 27.88 0.13 1 1220 118 118 GLU CG C 36.06 0.17 1 1221 118 118 GLU N N 129.98 0.07 1 1222 119 119 LEU H H 7.69 0.01 1 1223 119 119 LEU HA H 4.31 0.01 1 1224 119 119 LEU HB2 H 0.89 0.00 2 1225 119 119 LEU HB3 H 0.89 0.00 2 1226 119 119 LEU HG H 0.93 0.00 1 1227 119 119 LEU HD1 H 0.50 0.01 2 1228 119 119 LEU HD2 H 0.62 0.00 2 1229 119 119 LEU C C 173.72 0.01 1 1230 119 119 LEU CA C 54.82 0.12 1 1231 119 119 LEU CB C 45.98 0.10 1 1232 119 119 LEU CG C 27.22 0.00 1 1233 119 119 LEU CD1 C 26.31 0.17 2 1234 119 119 LEU CD2 C 21.93 0.10 2 1235 119 119 LEU N N 128.23 0.04 1 1236 120 120 THR H H 8.98 0.01 1 1237 120 120 THR HA H 4.82 0.01 1 1238 120 120 THR HB H 4.06 0.01 1 1239 120 120 THR HG2 H 1.21 0.01 1 1240 120 120 THR C C 172.65 0.02 1 1241 120 120 THR CA C 61.89 0.07 1 1242 120 120 THR CB C 69.06 0.15 1 1243 120 120 THR CG2 C 21.92 0.00 1 1244 120 120 THR N N 125.70 0.05 1 1245 121 121 THR H H 8.89 0.01 1 1246 121 121 THR HA H 4.76 0.02 1 1247 121 121 THR HB H 3.80 0.01 1 1248 121 121 THR HG2 H 1.13 0.02 1 1249 121 121 THR C C 171.91 0.02 1 1250 121 121 THR CA C 59.67 0.07 1 1251 121 121 THR CB C 70.24 0.09 1 1252 121 121 THR CG2 C 19.77 0.00 1 1253 121 121 THR N N 122.56 0.05 1 1254 122 122 GLU H H 8.18 0.00 1 1255 122 122 GLU HA H 4.38 0.01 1 1256 122 122 GLU HB2 H 2.02 0.00 2 1257 122 122 GLU HB3 H 2.02 0.00 2 1258 122 122 GLU HG2 H 2.37 0.02 2 1259 122 122 GLU HG3 H 2.37 0.02 2 1260 122 122 GLU C C 175.64 0.01 1 1261 122 122 GLU CA C 57.42 0.13 1 1262 122 122 GLU CB C 30.36 0.12 1 1263 122 122 GLU CG C 36.52 0.11 1 1264 122 122 GLU N N 126.47 0.08 1 1265 123 123 GLY H H 8.45 0.01 1 1266 123 123 GLY HA2 H 3.51 0.01 2 1267 123 123 GLY HA3 H 4.74 0.00 2 1268 123 123 GLY C C 171.66 0.02 1 1269 123 123 GLY CA C 45.30 0.06 1 1270 123 123 GLY N N 105.69 0.08 1 1271 124 124 ASP H H 8.60 0.01 1 1272 124 124 ASP HA H 4.41 0.02 1 1273 124 124 ASP HB2 H 2.46 0.01 2 1274 124 124 ASP HB3 H 3.18 0.01 2 1275 124 124 ASP C C 175.01 0.05 1 1276 124 124 ASP CA C 52.96 0.08 1 1277 124 124 ASP CB C 42.45 0.27 1 1278 124 124 ASP N N 114.67 0.09 1 1279 125 125 THR H H 6.53 0.01 1 1280 125 125 THR HA H 4.30 0.02 1 1281 125 125 THR HB H 3.49 0.01 1 1282 125 125 THR HG2 H 1.31 0.03 1 1283 125 125 THR C C 173.21 0.01 1 1284 125 125 THR CA C 61.35 0.14 1 1285 125 125 THR CB C 72.89 0.13 1 1286 125 125 THR CG2 C 24.42 0.05 1 1287 125 125 THR N N 111.21 0.07 1 1288 126 126 TRP H H 9.12 0.01 1 1289 126 126 TRP HA H 5.46 0.01 1 1290 126 126 TRP HB2 H 2.97 0.01 2 1291 126 126 TRP HB3 H 3.22 0.01 2 1292 126 126 TRP C C 175.00 0.04 1 1293 126 126 TRP CA C 58.62 0.16 1 1294 126 126 TRP CB C 32.94 0.16 1 1295 126 126 TRP N N 125.27 0.10 1 1296 126 126 TRP NE1 N 130.42 0.03 1 1297 127 127 PHE H H 9.47 0.01 1 1298 127 127 PHE HA H 4.45 0.00 1 1299 127 127 PHE HB2 H 2.36 0.01 2 1300 127 127 PHE HB3 H 2.71 0.03 2 1301 127 127 PHE CA C 56.92 0.02 1 1302 127 127 PHE CB C 41.72 0.13 1 1303 127 127 PHE N N 125.83 0.06 1 1304 128 128 PRO HA H 4.50 0.01 1 1305 128 128 PRO HB2 H 1.74 0.01 2 1306 128 128 PRO HB3 H 2.50 0.02 2 1307 128 128 PRO HG2 H 1.02 0.01 2 1308 128 128 PRO HG3 H 1.42 0.01 2 1309 128 128 PRO HD2 H 3.12 0.01 2 1310 128 128 PRO HD3 H 3.12 0.01 2 1311 128 128 PRO C C 174.55 0.01 1 1312 128 128 PRO CA C 62.21 0.19 1 1313 128 128 PRO CB C 31.89 0.19 1 1314 128 128 PRO CG C 27.08 0.28 1 1315 128 128 PRO CD C 49.68 0.29 1 1316 129 129 ASP H H 8.45 0.01 1 1317 129 129 ASP HA H 4.50 0.01 1 1318 129 129 ASP HB2 H 2.43 0.01 2 1319 129 129 ASP HB3 H 2.76 0.01 2 1320 129 129 ASP C C 176.52 0.02 1 1321 129 129 ASP CA C 53.47 0.13 1 1322 129 129 ASP CB C 39.16 0.10 1 1323 129 129 ASP N N 115.40 0.13 1 1324 130 130 TYR H H 8.33 0.01 1 1325 130 130 TYR HA H 4.77 0.03 1 1326 130 130 TYR HB2 H 2.75 0.01 2 1327 130 130 TYR HB3 H 3.19 0.01 2 1328 130 130 TYR C C 176.25 0.00 1 1329 130 130 TYR CA C 58.22 0.20 1 1330 130 130 TYR CB C 38.33 0.37 1 1331 130 130 TYR N N 124.86 0.06 1 1332 131 131 GLU H H 8.24 0.01 1 1333 131 131 GLU HA H 4.32 0.01 1 1334 131 131 GLU HB2 H 1.81 0.01 2 1335 131 131 GLU HB3 H 1.81 0.01 2 1336 131 131 GLU HG2 H 1.47 0.01 2 1337 131 131 GLU HG3 H 1.80 0.01 2 1338 131 131 GLU C C 175.66 0.06 1 1339 131 131 GLU CA C 58.53 0.19 1 1340 131 131 GLU CB C 28.65 0.12 1 1341 131 131 GLU CG C 37.69 0.08 1 1342 131 131 GLU N N 123.47 0.11 1 1343 132 132 GLN H H 7.26 0.01 1 1344 132 132 GLN HA H 4.06 0.01 1 1345 132 132 GLN HB2 H 1.68 0.01 2 1346 132 132 GLN HB3 H 1.68 0.01 2 1347 132 132 GLN HG2 H 1.42 0.01 2 1348 132 132 GLN HG3 H 1.88 0.01 2 1349 132 132 GLN HE21 H 6.79 0.02 2 1350 132 132 GLN HE22 H 7.44 0.01 2 1351 132 132 GLN C C 175.20 0.01 1 1352 132 132 GLN CA C 56.89 0.08 1 1353 132 132 GLN CB C 28.71 0.11 1 1354 132 132 GLN CG C 33.09 0.08 1 1355 132 132 GLN CD C 180.16 0.01 1 1356 132 132 GLN N N 116.07 0.06 1 1357 132 132 GLN NE2 N 111.11 0.22 1 1358 133 133 TYR H H 7.69 0.02 1 1359 133 133 TYR HA H 4.68 0.01 1 1360 133 133 TYR HB2 H 2.72 0.02 2 1361 133 133 TYR HB3 H 2.72 0.02 2 1362 133 133 TYR C C 172.36 0.01 1 1363 133 133 TYR CA C 55.90 0.14 1 1364 133 133 TYR CB C 39.64 0.16 1 1365 133 133 TYR N N 119.56 0.05 1 1366 134 134 ASN H H 8.13 0.01 1 1367 134 134 ASN HA H 4.98 0.01 1 1368 134 134 ASN HB2 H 2.72 0.01 2 1369 134 134 ASN HB3 H 2.72 0.01 2 1370 134 134 ASN HD21 H 6.95 0.02 2 1371 134 134 ASN HD22 H 7.61 0.01 2 1372 134 134 ASN C C 173.77 0.00 1 1373 134 134 ASN CA C 52.66 0.15 1 1374 134 134 ASN CB C 39.44 0.10 1 1375 134 134 ASN CG C 176.79 0.01 1 1376 134 134 ASN N N 116.49 0.04 1 1377 134 134 ASN ND2 N 112.88 0.20 1 1378 135 135 TRP H H 8.53 0.01 1 1379 135 135 TRP HA H 5.21 0.01 1 1380 135 135 TRP HB2 H 2.94 0.01 2 1381 135 135 TRP HB3 H 3.21 0.02 2 1382 135 135 TRP C C 175.76 0.03 1 1383 135 135 TRP CA C 55.54 0.14 1 1384 135 135 TRP CB C 34.92 0.19 1 1385 135 135 TRP N N 121.78 0.04 1 1386 135 135 TRP NE1 N 129.99 0.05 1 1387 136 136 GLN H H 9.57 0.00 1 1388 136 136 GLN HA H 4.81 0.01 1 1389 136 136 GLN HB2 H 2.01 0.02 2 1390 136 136 GLN HB3 H 2.01 0.02 2 1391 136 136 GLN HG2 H 2.27 0.01 2 1392 136 136 GLN HG3 H 2.29 0.01 2 1393 136 136 GLN HE21 H 6.87 0.01 2 1394 136 136 GLN HE22 H 7.55 0.02 2 1395 136 136 GLN C C 174.56 0.01 1 1396 136 136 GLN CA C 53.81 0.07 1 1397 136 136 GLN CB C 31.22 0.05 1 1398 136 136 GLN CG C 33.04 0.10 1 1399 136 136 GLN CD C 179.89 0.03 1 1400 136 136 GLN N N 121.23 0.05 1 1401 136 136 GLN NE2 N 111.78 0.23 1 1402 137 137 GLU H H 9.18 0.01 1 1403 137 137 GLU HA H 4.82 0.01 1 1404 137 137 GLU HB2 H 1.99 0.02 2 1405 137 137 GLU HB3 H 2.15 0.02 2 1406 137 137 GLU HG2 H 1.97 0.01 2 1407 137 137 GLU HG3 H 2.13 0.01 2 1408 137 137 GLU C C 176.51 0.01 1 1409 137 137 GLU CA C 56.75 0.04 1 1410 137 137 GLU CB C 30.83 0.20 1 1411 137 137 GLU CG C 38.22 0.12 1 1412 137 137 GLU N N 127.62 0.05 1 1413 138 138 ILE H H 9.34 0.01 1 1414 138 138 ILE HA H 4.45 0.00 1 1415 138 138 ILE HB H 2.00 0.01 1 1416 138 138 ILE HG12 H 1.21 0.02 2 1417 138 138 ILE HG13 H 1.30 0.02 2 1418 138 138 ILE HG2 H 0.96 0.01 1 1419 138 138 ILE HD1 H 0.76 0.02 1 1420 138 138 ILE C C 176.14 0.01 1 1421 138 138 ILE CA C 61.50 0.14 1 1422 138 138 ILE CB C 39.08 0.11 1 1423 138 138 ILE CG1 C 26.73 0.20 1 1424 138 138 ILE CG2 C 17.85 0.20 1 1425 138 138 ILE CD1 C 12.10 0.13 1 1426 138 138 ILE N N 125.41 0.05 1 1427 139 139 GLU H H 7.48 0.01 1 1428 139 139 GLU HA H 4.68 0.01 1 1429 139 139 GLU HB2 H 1.99 0.01 2 1430 139 139 GLU HB3 H 2.15 0.01 2 1431 139 139 GLU HG2 H 2.24 0.02 2 1432 139 139 GLU HG3 H 2.28 0.01 2 1433 139 139 GLU C C 174.31 0.02 1 1434 139 139 GLU CA C 55.71 0.08 1 1435 139 139 GLU CB C 33.87 0.05 1 1436 139 139 GLU CG C 36.17 0.10 1 1437 139 139 GLU N N 118.38 0.05 1 1438 140 140 HIS H H 8.52 0.01 1 1439 140 140 HIS HA H 5.51 0.01 1 1440 140 140 HIS HB2 H 3.15 0.02 2 1441 140 140 HIS HB3 H 3.17 0.02 2 1442 140 140 HIS C C 173.16 0.01 1 1443 140 140 HIS CA C 55.27 0.10 1 1444 140 140 HIS CB C 31.64 0.08 1 1445 140 140 HIS N N 116.82 0.07 1 1446 141 141 GLU H H 8.87 0.01 1 1447 141 141 GLU HA H 4.46 0.00 1 1448 141 141 GLU HB2 H 1.86 0.01 2 1449 141 141 GLU HB3 H 2.15 0.00 2 1450 141 141 GLU HG2 H 1.98 0.03 2 1451 141 141 GLU HG3 H 2.01 0.03 2 1452 141 141 GLU C C 174.03 0.02 1 1453 141 141 GLU CA C 56.09 0.12 1 1454 141 141 GLU CB C 34.08 0.11 1 1455 141 141 GLU CG C 35.53 0.14 1 1456 141 141 GLU N N 120.53 0.09 1 1457 142 142 SER H H 8.82 0.01 1 1458 142 142 SER HA H 4.78 0.01 1 1459 142 142 SER HB2 H 3.63 0.01 2 1460 142 142 SER HB3 H 3.78 0.00 2 1461 142 142 SER C C 172.12 0.01 1 1462 142 142 SER CA C 58.38 0.07 1 1463 142 142 SER CB C 64.54 0.16 1 1464 142 142 SER N N 120.16 0.10 1 1465 143 143 TYR H H 8.77 0.01 1 1466 143 143 TYR HA H 4.35 0.01 1 1467 143 143 TYR HB2 H 1.14 0.01 2 1468 143 143 TYR HB3 H 2.12 0.01 2 1469 143 143 TYR C C 174.29 0.02 1 1470 143 143 TYR CA C 57.37 0.14 1 1471 143 143 TYR CB C 39.31 0.11 1 1472 143 143 TYR N N 123.28 0.04 1 1473 144 144 ALA H H 8.30 0.01 1 1474 144 144 ALA HA H 4.61 0.01 1 1475 144 144 ALA HB H 1.35 0.00 1 1476 144 144 ALA C C 177.45 0.00 1 1477 144 144 ALA CA C 50.57 0.09 1 1478 144 144 ALA CB C 20.53 0.11 1 1479 144 144 ALA N N 127.26 0.05 1 1480 145 145 ALA H H 8.26 0.01 1 1481 145 145 ALA HA H 4.36 0.01 1 1482 145 145 ALA HB H 1.16 0.01 1 1483 145 145 ALA C C 177.49 0.03 1 1484 145 145 ALA CA C 52.38 0.20 1 1485 145 145 ALA CB C 19.67 0.14 1 1486 145 145 ALA N N 123.33 0.05 1 1487 146 146 ASP H H 8.72 0.01 1 1488 146 146 ASP HA H 4.66 0.01 1 1489 146 146 ASP HB2 H 2.79 0.01 2 1490 146 146 ASP HB3 H 3.15 0.01 2 1491 146 146 ASP C C 176.63 0.00 1 1492 146 146 ASP CA C 52.96 0.14 1 1493 146 146 ASP CB C 41.66 0.10 1 1494 146 146 ASP N N 121.46 0.06 1 1495 147 147 ASP H H 8.41 0.01 1 1496 147 147 ASP HA H 4.25 0.01 1 1497 147 147 ASP HB2 H 2.67 0.01 2 1498 147 147 ASP HB3 H 2.67 0.01 2 1499 147 147 ASP C C 177.24 0.02 1 1500 147 147 ASP CA C 56.92 0.12 1 1501 147 147 ASP CB C 40.11 0.06 1 1502 147 147 ASP N N 115.54 0.03 1 1503 148 148 LYS H H 7.88 0.01 1 1504 148 148 LYS HA H 4.44 0.01 1 1505 148 148 LYS HB2 H 1.69 0.01 2 1506 148 148 LYS HB3 H 1.88 0.01 2 1507 148 148 LYS HG2 H 1.43 0.02 2 1508 148 148 LYS HG3 H 1.43 0.02 2 1509 148 148 LYS HD2 H 1.67 0.01 2 1510 148 148 LYS HD3 H 1.67 0.01 2 1511 148 148 LYS HE2 H 2.98 0.01 2 1512 148 148 LYS HE3 H 2.98 0.01 2 1513 148 148 LYS C C 175.25 0.01 1 1514 148 148 LYS CA C 55.88 0.09 1 1515 148 148 LYS CB C 34.34 0.11 1 1516 148 148 LYS CG C 25.21 0.02 1 1517 148 148 LYS CD C 28.81 0.11 1 1518 148 148 LYS CE C 42.24 0.25 1 1519 148 148 LYS N N 116.96 0.03 1 1520 149 149 ASN H H 7.81 0.01 1 1521 149 149 ASN HA H 5.29 0.01 1 1522 149 149 ASN HB2 H 2.27 0.01 2 1523 149 149 ASN HB3 H 3.11 0.01 2 1524 149 149 ASN HD21 H 6.92 0.01 2 1525 149 149 ASN HD22 H 8.53 0.01 2 1526 149 149 ASN C C 173.18 0.00 1 1527 149 149 ASN CA C 50.96 0.19 1 1528 149 149 ASN CB C 41.18 0.23 1 1529 149 149 ASN CG C 176.51 0.08 1 1530 149 149 ASN N N 118.01 0.03 1 1531 149 149 ASN ND2 N 117.72 0.26 1 1532 150 150 PRO HA H 4.49 0.01 1 1533 150 150 PRO HB2 H 1.52 0.02 2 1534 150 150 PRO HB3 H 2.13 0.01 2 1535 150 150 PRO HG2 H 1.50 0.02 2 1536 150 150 PRO HG3 H 1.92 0.01 2 1537 150 150 PRO HD2 H 3.65 0.01 2 1538 150 150 PRO HD3 H 3.75 0.01 2 1539 150 150 PRO C C 174.87 0.00 1 1540 150 150 PRO CA C 65.11 0.12 1 1541 150 150 PRO CB C 31.80 0.17 1 1542 150 150 PRO CG C 26.79 0.06 1 1543 150 150 PRO CD C 50.87 0.24 1 1544 151 151 HIS H H 6.70 0.01 1 1545 151 151 HIS HA H 5.12 0.01 1 1546 151 151 HIS HB2 H 2.45 0.01 2 1547 151 151 HIS HB3 H 3.08 0.01 2 1548 151 151 HIS C C 173.48 0.02 1 1549 151 151 HIS CA C 53.38 0.22 1 1550 151 151 HIS CB C 33.01 0.06 1 1551 151 151 HIS N N 115.35 0.05 1 1552 152 152 ASN H H 8.95 0.00 1 1553 152 152 ASN HA H 4.75 0.00 1 1554 152 152 ASN HB2 H 2.75 0.01 2 1555 152 152 ASN HB3 H 2.98 0.01 2 1556 152 152 ASN HD21 H 6.94 0.01 2 1557 152 152 ASN HD22 H 7.76 0.01 2 1558 152 152 ASN C C 174.82 0.01 1 1559 152 152 ASN CA C 53.14 0.06 1 1560 152 152 ASN CB C 39.04 0.08 1 1561 152 152 ASN CG C 176.53 0.01 1 1562 152 152 ASN N N 118.90 0.05 1 1563 152 152 ASN ND2 N 114.47 0.17 1 1564 153 153 TYR H H 8.17 0.01 1 1565 153 153 TYR HA H 5.40 0.01 1 1566 153 153 TYR HB2 H 2.50 0.01 2 1567 153 153 TYR HB3 H 2.85 0.00 2 1568 153 153 TYR C C 172.58 0.05 1 1569 153 153 TYR CA C 56.18 0.14 1 1570 153 153 TYR CB C 40.46 0.10 1 1571 153 153 TYR N N 113.98 0.04 1 1572 154 154 ARG H H 8.82 0.01 1 1573 154 154 ARG HA H 5.34 0.01 1 1574 154 154 ARG HB2 H 1.85 0.01 2 1575 154 154 ARG HB3 H 1.85 0.01 2 1576 154 154 ARG HG2 H 1.62 0.01 2 1577 154 154 ARG HG3 H 1.62 0.01 2 1578 154 154 ARG HD2 H 3.12 0.01 2 1579 154 154 ARG HD3 H 3.12 0.01 2 1580 154 154 ARG C C 174.08 0.02 1 1581 154 154 ARG CA C 54.58 0.23 1 1582 154 154 ARG CB C 33.65 0.19 1 1583 154 154 ARG CG C 27.65 0.14 1 1584 154 154 ARG CD C 43.58 0.07 1 1585 154 154 ARG N N 119.52 0.20 1 1586 155 155 PHE H H 9.79 0.00 1 1587 155 155 PHE HA H 5.48 0.03 1 1588 155 155 PHE HB2 H 3.02 0.01 2 1589 155 155 PHE HB3 H 3.32 0.01 2 1590 155 155 PHE C C 173.82 0.05 1 1591 155 155 PHE CA C 56.92 0.09 1 1592 155 155 PHE CB C 42.98 0.19 1 1593 155 155 PHE N N 127.50 0.07 1 1594 156 156 SER H H 8.80 0.02 1 1595 156 156 SER HA H 4.58 0.01 1 1596 156 156 SER HB2 H 3.50 0.02 2 1597 156 156 SER HB3 H 3.52 0.01 2 1598 156 156 SER C C 169.90 0.00 1 1599 156 156 SER CA C 56.82 0.08 1 1600 156 156 SER CB C 65.56 0.05 1 1601 156 156 SER N N 124.33 0.11 1 1602 157 157 LEU H H 7.86 0.01 1 1603 157 157 LEU HA H 4.82 0.02 1 1604 157 157 LEU HB2 H 1.18 0.01 2 1605 157 157 LEU HB3 H 1.70 0.01 2 1606 157 157 LEU HG H 0.97 0.01 1 1607 157 157 LEU HD1 H 0.19 0.01 2 1608 157 157 LEU HD2 H 0.56 0.01 2 1609 157 157 LEU C C 174.99 0.10 1 1610 157 157 LEU CA C 53.34 0.16 1 1611 157 157 LEU CB C 44.16 0.19 1 1612 157 157 LEU CG C 28.00 0.08 1 1613 157 157 LEU CD1 C 23.07 0.18 2 1614 157 157 LEU CD2 C 24.83 0.06 2 1615 157 157 LEU N N 126.77 0.05 1 1616 158 158 LEU H H 9.27 0.01 1 1617 158 158 LEU HA H 5.18 0.01 1 1618 158 158 LEU HB2 H 1.42 0.01 2 1619 158 158 LEU HB3 H 1.42 0.01 2 1620 158 158 LEU HG H 1.44 0.02 1 1621 158 158 LEU HD1 H 0.35 0.01 2 1622 158 158 LEU HD2 H 0.68 0.01 2 1623 158 158 LEU C C 175.83 0.00 1 1624 158 158 LEU CA C 52.91 0.15 1 1625 158 158 LEU CB C 44.92 0.23 1 1626 158 158 LEU CG C 26.06 0.33 1 1627 158 158 LEU CD1 C 25.78 0.19 2 1628 158 158 LEU CD2 C 22.83 0.16 2 1629 158 158 LEU N N 126.52 0.06 1 1630 159 159 GLU H H 9.46 0.00 1 1631 159 159 GLU HA H 5.44 0.01 1 1632 159 159 GLU HB2 H 1.97 0.01 2 1633 159 159 GLU HB3 H 2.19 0.01 2 1634 159 159 GLU HG2 H 2.37 0.01 2 1635 159 159 GLU HG3 H 2.37 0.01 2 1636 159 159 GLU C C 176.07 0.06 1 1637 159 159 GLU CA C 54.55 0.24 1 1638 159 159 GLU CB C 33.78 0.15 1 1639 159 159 GLU CG C 37.60 0.06 1 1640 159 159 GLU N N 121.26 0.04 1 1641 160 160 ARG H H 8.71 0.01 1 1642 160 160 ARG HA H 3.66 0.01 1 1643 160 160 ARG HB2 H 1.78 0.01 2 1644 160 160 ARG HB3 H 1.78 0.01 2 1645 160 160 ARG HG2 H 0.99 0.01 2 1646 160 160 ARG HG3 H 1.36 0.01 2 1647 160 160 ARG HD2 H 1.99 0.01 2 1648 160 160 ARG HD3 H 2.35 0.01 2 1649 160 160 ARG C C 176.06 0.02 1 1650 160 160 ARG CA C 56.17 0.18 1 1651 160 160 ARG CB C 31.01 0.25 1 1652 160 160 ARG CG C 26.82 0.19 1 1653 160 160 ARG CD C 40.65 0.23 1 1654 160 160 ARG N N 128.05 0.10 1 1655 161 161 VAL H H 8.08 0.01 1 1656 161 161 VAL HA H 4.02 0.01 1 1657 161 161 VAL HB H 1.66 0.01 1 1658 161 161 VAL HG1 H 0.83 0.02 2 1659 161 161 VAL HG2 H 0.86 0.02 2 1660 161 161 VAL C C 175.20 0.01 1 1661 161 161 VAL CA C 62.38 0.15 1 1662 161 161 VAL CB C 32.31 0.06 1 1663 161 161 VAL CG1 C 20.80 0.17 2 1664 161 161 VAL CG2 C 20.79 0.17 2 1665 161 161 VAL N N 128.41 0.12 1 1666 162 162 LYS H H 8.28 0.01 1 1667 162 162 LYS HA H 4.08 0.01 1 1668 162 162 LYS HB2 H 1.67 0.02 2 1669 162 162 LYS HB3 H 1.76 0.00 2 1670 162 162 LYS HG2 H 1.27 0.01 2 1671 162 162 LYS HG3 H 1.30 0.02 2 1672 162 162 LYS HD2 H 1.61 0.01 2 1673 162 162 LYS HD3 H 1.61 0.01 2 1674 162 162 LYS HE2 H 2.93 0.00 2 1675 162 162 LYS HE3 H 2.93 0.00 2 1676 162 162 LYS C C 181.16 0.00 1 1677 162 162 LYS CA C 58.05 0.19 1 1678 162 162 LYS CB C 33.56 0.14 1 1679 162 162 LYS CG C 25.32 0.12 1 1680 162 162 LYS CD C 29.20 0.14 1 1681 162 162 LYS CE C 42.04 0.05 1 1682 162 162 LYS N N 133.51 0.04 1 stop_ save_