data_15715 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignments of Methionine Sulfoxide Reductase B2 from Homo sapiens ; _BMRB_accession_number 15715 _BMRB_flat_file_name bmr15715.str _Entry_type original _Submission_date 2008-04-03 _Accession_date 2008-04-03 _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 Breivik Aashild S. . 2 Aachmann Finn L. . 3 Dikiy Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 712 "13C chemical shifts" 516 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-10-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C NMR assignments of mouse methionine sulfoxide reductase B2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636904 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Breivik Aashild S. . 2 Aachmann Finn L. . 3 Sal Lena S. . 4 Kim Hwa-Young . . 5 'Del Conte' Rebecca . . 6 Gladyshev Vadim N. . 7 Dikiy Alexander . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 201 _Year 2008 _Details . loop_ _Keyword 'Methionine sulfoxide reductase' MsrB/MsrB2 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MsrB2dS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MsrB2dS $Methionine_Sulfoxide_Reductase_B2 'Zinc ion' $ZN stop_ _System_molecular_weight 16066 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Methionine-R-sulfoxide reductase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Methionine_Sulfoxide_Reductase_B2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Methionine_Sulfoxide_Reductase_B2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; MADWQKKLTPEQFYVTREKG TEAPFSGMYLNNKETGMYHC VCCDSPLFSSEKKYCSGTGW PSFSEAYGSKGSDESHTGIL RRLDTSLGCPRMEVVCKQCE AHLGHVFPDGPKPTGQRFCI NSVALKFKPSKPAAALEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 TRP 5 GLN 6 LYS 7 LYS 8 LEU 9 THR 10 PRO 11 GLU 12 GLN 13 PHE 14 TYR 15 VAL 16 THR 17 ARG 18 GLU 19 LYS 20 GLY 21 THR 22 GLU 23 ALA 24 PRO 25 PHE 26 SER 27 GLY 28 MET 29 TYR 30 LEU 31 ASN 32 ASN 33 LYS 34 GLU 35 THR 36 GLY 37 MET 38 TYR 39 HIS 40 CYS 41 VAL 42 CYS 43 CYS 44 ASP 45 SER 46 PRO 47 LEU 48 PHE 49 SER 50 SER 51 GLU 52 LYS 53 LYS 54 TYR 55 CYS 56 SER 57 GLY 58 THR 59 GLY 60 TRP 61 PRO 62 SER 63 PHE 64 SER 65 GLU 66 ALA 67 TYR 68 GLY 69 SER 70 LYS 71 GLY 72 SER 73 ASP 74 GLU 75 SER 76 HIS 77 THR 78 GLY 79 ILE 80 LEU 81 ARG 82 ARG 83 LEU 84 ASP 85 THR 86 SER 87 LEU 88 GLY 89 CYS 90 PRO 91 ARG 92 MET 93 GLU 94 VAL 95 VAL 96 CYS 97 LYS 98 GLN 99 CYS 100 GLU 101 ALA 102 HIS 103 LEU 104 GLY 105 HIS 106 VAL 107 PHE 108 PRO 109 ASP 110 GLY 111 PRO 112 LYS 113 PRO 114 THR 115 GLY 116 GLN 117 ARG 118 PHE 119 CYS 120 ILE 121 ASN 122 SER 123 VAL 124 ALA 125 LEU 126 LYS 127 PHE 128 LYS 129 PRO 130 SER 131 LYS 132 PRO 133 ALA 134 ALA 135 ALA 136 LEU 137 GLU 138 HIS 139 HIS 140 HIS 141 HIS 142 HIS 143 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L1U "Structure-Functional Analysis Of Mammalian Msrb2 Protein" 100.00 143 100.00 100.00 4.79e-102 GB AAH21619 "Methionine sulfoxide reductase B2 [Mus musculus]" 91.61 175 100.00 100.00 6.08e-93 GB AAH98953 "Methionine sulfoxide reductase B2 [Rattus norvegicus]" 91.61 174 96.95 98.47 1.91e-89 GB EDL08114 "methionine sulfoxide reductase B2 [Mus musculus]" 91.61 175 100.00 100.00 6.08e-93 GB EDL78778 "methionine sulfoxide reductase B2 [Rattus norvegicus]" 91.61 174 96.95 98.47 1.91e-89 REF NP_001026830 "methionine-R-sulfoxide reductase B2, mitochondrial precursor [Rattus norvegicus]" 91.61 174 96.95 98.47 1.91e-89 REF NP_083895 "methionine-R-sulfoxide reductase B2, mitochondrial precursor [Mus musculus]" 91.61 175 100.00 100.00 6.08e-93 REF XP_006497626 "PREDICTED: methionine-R-sulfoxide reductase B2, mitochondrial isoform X1 [Mus musculus]" 91.61 147 100.00 100.00 1.78e-92 SP Q4FZX5 "RecName: Full=Methionine-R-sulfoxide reductase B2, mitochondrial; Short=MsrB2; Flags: Precursor" 91.61 174 96.95 98.47 1.91e-89 SP Q78J03 "RecName: Full=Methionine-R-sulfoxide reductase B2, mitochondrial; Short=MsrB2; Flags: Precursor" 91.61 175 100.00 100.00 6.08e-93 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? 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 _Details $Methionine_Sulfoxide_Reductase_B2 Human 9606 Eukaryota Metazoa Homo sapiens 22921 HGNC:17061 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 $Methionine_Sulfoxide_Reductase_B2 'recombinant technology' . Escherichia coli ER2566 pMsrb2ds stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D2O_MsrB2dS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Methionine_Sulfoxide_Reductase_B2 1.1 mM '[U-98% 13C; U-98% 15N]' $ZN 1.1 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' stop_ save_ save_H2O_MsrB2dS _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Methionine_Sulfoxide_Reductase_B2 1.1 mM '[U-98% 13C; U-98% 15N]' $ZN 1.1 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $H2O_MsrB2dS save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D2O_MsrB2dS save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $H2O_MsrB2dS save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $H2O_MsrB2dS save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $H2O_MsrB2dS save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $H2O_MsrB2dS save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $H2O_MsrB2dS save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $H2O_MsrB2dS save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $D2O_MsrB2dS save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $D2O_MsrB2dS save_ save_3D_15N_HSQC_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N HSQC NOESY' _Sample_label $D2O_MsrB2dS 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' 0.06 0.01 M pH 5.5 0.1 pH pressure 1 . atm temperature 298 0.5 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 water H 1 protons ppm 4.75 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 15N HSQC NOESY' stop_ loop_ _Sample_label $H2O_MsrB2dS $D2O_MsrB2dS stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MsrB2dS _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 2 2 ALA H H 8.10 0.02 1 2 2 2 ALA HA H 3.97 0.02 1 3 2 2 ALA HB H 0.87 0.02 1 4 2 2 ALA C C 176.8 0.3 1 5 2 2 ALA CA C 51.5 0.3 1 6 2 2 ALA CB C 18.7 0.3 1 7 2 2 ALA N N 125.2 0.3 1 8 3 3 ASP H H 8.02 0.02 1 9 3 3 ASP HA H 4.69 0.02 1 10 3 3 ASP HB2 H 2.71 0.02 2 11 3 3 ASP HB3 H 2.43 0.02 2 12 3 3 ASP C C 176.9 0.3 1 13 3 3 ASP CA C 53.2 0.3 1 14 3 3 ASP CB C 40.1 0.3 1 15 3 3 ASP N N 119.6 0.3 1 16 4 4 TRP H H 8.00 0.02 1 17 4 4 TRP HA H 4.52 0.02 1 18 4 4 TRP HB2 H 3.59 0.02 2 19 4 4 TRP HB3 H 3.35 0.02 2 20 4 4 TRP HD1 H 7.40 0.02 1 21 4 4 TRP C C 177.5 0.3 1 22 4 4 TRP CA C 59.3 0.3 1 23 4 4 TRP CB C 29.8 0.3 1 24 4 4 TRP N N 122.9 0.3 1 25 5 5 GLN H H 8.75 0.02 1 26 5 5 GLN HA H 3.75 0.02 1 27 5 5 GLN HB2 H 1.81 0.02 2 28 5 5 GLN HB3 H 1.72 0.02 2 29 5 5 GLN HE21 H 7.24 0.02 1 30 5 5 GLN HE22 H 6.66 0.02 1 31 5 5 GLN HG2 H 1.88 0.02 2 32 5 5 GLN HG3 H 1.71 0.02 2 33 5 5 GLN C C 177.3 0.3 1 34 5 5 GLN CA C 58.5 0.3 1 35 5 5 GLN CB C 27.9 0.3 1 36 5 5 GLN CG C 33.8 0.3 1 37 5 5 GLN N N 118.8 0.3 1 38 5 5 GLN NE2 N 112.5 0.3 1 39 6 6 LYS H H 7.42 0.02 1 40 6 6 LYS HA H 4.23 0.02 1 41 6 6 LYS HB2 H 1.85 0.02 2 42 6 6 LYS HB3 H 1.75 0.02 2 43 6 6 LYS HD2 H 1.56 0.02 1 44 6 6 LYS HE2 H 2.95 0.02 2 45 6 6 LYS HE3 H 2.83 0.02 2 46 6 6 LYS HG2 H 1.42 0.02 2 47 6 6 LYS HG3 H 1.34 0.02 2 48 6 6 LYS C C 177.2 0.3 1 49 6 6 LYS CA C 56.8 0.3 1 50 6 6 LYS CB C 32.8 0.3 1 51 6 6 LYS CD C 27.0 0.3 1 52 6 6 LYS CE C 40.6 0.3 1 53 6 6 LYS CG C 23.9 0.3 1 54 6 6 LYS N N 116.3 0.3 1 55 7 7 LYS H H 7.62 0.02 1 56 7 7 LYS HA H 4.37 0.02 1 57 7 7 LYS HB2 H 2.01 0.02 2 58 7 7 LYS HB3 H 1.87 0.02 2 59 7 7 LYS HD2 H 1.60 0.02 2 60 7 7 LYS HD3 H 1.57 0.02 2 61 7 7 LYS HE2 H 2.95 0.02 2 62 7 7 LYS HE3 H 2.88 0.02 2 63 7 7 LYS HG2 H 1.50 0.02 2 64 7 7 LYS HG3 H 1.47 0.02 2 65 7 7 LYS C C 176.1 0.3 1 66 7 7 LYS CA C 57.1 0.3 1 67 7 7 LYS CB C 34.9 0.3 1 68 7 7 LYS CD C 29.5 0.3 1 69 7 7 LYS CE C 41.7 0.3 1 70 7 7 LYS CG C 24.9 0.3 1 71 7 7 LYS N N 118.4 0.3 1 72 8 8 LEU H H 7.70 0.02 1 73 8 8 LEU HA H 4.92 0.02 1 74 8 8 LEU HB2 H 1.99 0.02 2 75 8 8 LEU HB3 H 1.96 0.02 2 76 8 8 LEU HD1 H 1.02 0.02 1 77 8 8 LEU HD2 H 0.93 0.02 1 78 8 8 LEU HG H 2.34 0.02 1 79 8 8 LEU C C 178.1 0.3 1 80 8 8 LEU CA C 53.5 0.3 1 81 8 8 LEU CB C 44.4 0.3 1 82 8 8 LEU CD1 C 21.7 0.3 1 83 8 8 LEU CD2 C 21.6 0.3 1 84 8 8 LEU CG C 27.1 0.3 1 85 8 8 LEU N N 118.5 0.3 1 86 9 9 THR H H 8.61 0.02 1 87 9 9 THR HA H 4.68 0.02 1 88 9 9 THR HB H 4.79 0.02 1 89 9 9 THR HG2 H 1.36 0.02 1 90 9 9 THR C C 173.7 0.3 1 91 9 9 THR CA C 60.7 0.3 1 92 9 9 THR CB C 67.6 0.3 1 93 9 9 THR CG2 C 21.6 0.3 1 94 9 9 THR N N 114.0 0.3 1 95 10 10 PRO HA H 4.33 0.02 1 96 10 10 PRO HB2 H 2.46 0.02 2 97 10 10 PRO HB3 H 1.97 0.02 2 98 10 10 PRO HD2 H 3.77 0.02 2 99 10 10 PRO HD3 H 3.59 0.02 2 100 10 10 PRO HG2 H 2.25 0.02 2 101 10 10 PRO HG3 H 1.87 0.02 2 102 10 10 PRO C C 179.9 0.3 1 103 10 10 PRO CA C 66.4 0.3 1 104 10 10 PRO CB C 31.5 0.3 1 105 10 10 PRO CD C 50.0 0.3 1 106 10 10 PRO CG C 30.8 0.3 1 107 11 11 GLU H H 9.05 0.02 1 108 11 11 GLU HA H 4.29 0.02 1 109 11 11 GLU HB2 H 2.15 0.02 2 110 11 11 GLU HB3 H 2.07 0.02 2 111 11 11 GLU HG2 H 2.54 0.02 2 112 11 11 GLU HG3 H 2.40 0.02 2 113 11 11 GLU C C 179.1 0.3 1 114 11 11 GLU CA C 60.2 0.3 1 115 11 11 GLU CB C 29.1 0.3 1 116 11 11 GLU CG C 36.4 0.3 1 117 11 11 GLU N N 118.7 0.3 1 118 12 12 GLN H H 7.65 0.02 1 119 12 12 GLN HA H 3.83 0.02 1 120 12 12 GLN HB2 H 2.61 0.02 2 121 12 12 GLN HB3 H 1.71 0.02 2 122 12 12 GLN HE21 H 6.87 0.02 1 123 12 12 GLN HE22 H 8.01 0.02 1 124 12 12 GLN HG2 H 2.92 0.02 2 125 12 12 GLN HG3 H 2.86 0.02 2 126 12 12 GLN C C 180.2 0.3 1 127 12 12 GLN CA C 58.6 0.3 1 128 12 12 GLN CB C 28.9 0.3 1 129 12 12 GLN CG C 35.1 0.3 1 130 12 12 GLN N N 117.9 0.3 1 131 12 12 GLN NE2 N 111.0 0.3 1 132 13 13 PHE H H 9.28 0.02 1 133 13 13 PHE HA H 4.56 0.02 1 134 13 13 PHE HB2 H 3.08 0.02 2 135 13 13 PHE HB3 H 2.99 0.02 2 136 13 13 PHE C C 176.4 0.3 1 137 13 13 PHE CA C 62.6 0.3 1 138 13 13 PHE CB C 40.0 0.3 1 139 13 13 PHE N N 124.3 0.3 1 140 14 14 TYR H H 8.48 0.02 1 141 14 14 TYR HA H 4.46 0.02 1 142 14 14 TYR HB2 H 3.43 0.02 2 143 14 14 TYR HB3 H 2.97 0.02 2 144 14 14 TYR HD1 H 6.77 0.02 1 145 14 14 TYR C C 177.5 0.3 1 146 14 14 TYR CA C 59.5 0.3 1 147 14 14 TYR CB C 38.6 0.3 1 148 14 14 TYR N N 121.3 0.3 1 149 15 15 VAL H H 7.39 0.02 1 150 15 15 VAL HA H 2.99 0.02 1 151 15 15 VAL HB H 1.74 0.02 1 152 15 15 VAL HG1 H 0.83 0.02 1 153 15 15 VAL HG2 H 0.81 0.02 1 154 15 15 VAL C C 176.9 0.3 1 155 15 15 VAL CA C 65.8 0.3 1 156 15 15 VAL CB C 32.4 0.3 1 157 15 15 VAL CG1 C 20.8 0.3 1 158 15 15 VAL CG2 C 20.8 0.3 1 159 15 15 VAL N N 116.2 0.3 1 160 16 16 THR H H 7.93 0.02 1 161 16 16 THR HA H 4.90 0.02 1 162 16 16 THR HB H 3.72 0.02 1 163 16 16 THR HG2 H 1.31 0.02 1 164 16 16 THR C C 178.4 0.3 1 165 16 16 THR CA C 64.3 0.3 1 166 16 16 THR CB C 70.5 0.3 1 167 16 16 THR CG2 C 21.8 0.3 1 168 16 16 THR N N 104.7 0.3 1 169 17 17 ARG H H 8.30 0.02 1 170 17 17 ARG HA H 4.59 0.02 1 171 17 17 ARG HB2 H 1.51 0.02 2 172 17 17 ARG HB3 H 0.56 0.02 2 173 17 17 ARG HD2 H 3.43 0.02 1 174 17 17 ARG HG2 H 0.88 0.02 1 175 17 17 ARG C C 177.6 0.3 1 176 17 17 ARG CA C 53.4 0.3 1 177 17 17 ARG CB C 27.2 0.3 1 178 17 17 ARG N N 118.8 0.3 1 179 18 18 GLU H H 6.74 0.02 1 180 18 18 GLU HA H 4.45 0.02 1 181 18 18 GLU HB2 H 2.44 0.02 2 182 18 18 GLU HB3 H 2.22 0.02 2 183 18 18 GLU HG2 H 2.40 0.02 2 184 18 18 GLU HG3 H 2.10 0.02 2 185 18 18 GLU C C 175.6 0.3 1 186 18 18 GLU CA C 55.1 0.3 1 187 18 18 GLU CB C 29.2 0.3 1 188 18 18 GLU CG C 38.0 0.3 1 189 18 18 GLU N N 117.5 0.3 1 190 19 19 LYS H H 6.99 0.02 1 191 19 19 LYS HA H 2.95 0.02 1 192 19 19 LYS HB2 H 1.54 0.02 2 193 19 19 LYS HB3 H 1.31 0.02 2 194 19 19 LYS HD2 H 1.52 0.02 2 195 19 19 LYS HD3 H 1.47 0.02 2 196 19 19 LYS HE2 H 2.85 0.02 2 197 19 19 LYS HE3 H 2.82 0.02 2 198 19 19 LYS HG2 H 0.86 0.02 2 199 19 19 LYS HG3 H 0.83 0.02 2 200 19 19 LYS C C 175.3 0.3 1 201 19 19 LYS CA C 57.4 0.3 1 202 19 19 LYS CB C 29.5 0.3 1 203 19 19 LYS CD C 29.6 0.3 1 204 19 19 LYS CE C 41.7 0.3 1 205 19 19 LYS CG C 23.5 0.3 1 206 19 19 LYS N N 114.4 0.3 1 207 20 20 GLY H H 7.86 0.02 1 208 20 20 GLY HA2 H 3.56 0.02 2 209 20 20 GLY HA3 H 2.00 0.02 2 210 20 20 GLY C C 169.8 0.3 1 211 20 20 GLY CA C 43.8 0.3 1 212 20 20 GLY N N 108.8 0.3 1 213 21 21 THR H H 6.97 0.02 1 214 21 21 THR HA H 4.76 0.02 1 215 21 21 THR HB H 3.86 0.02 1 216 21 21 THR HG2 H 1.36 0.02 1 217 21 21 THR C C 174.5 0.3 1 218 21 21 THR CA C 60.9 0.3 1 219 21 21 THR CB C 72.2 0.3 1 220 21 21 THR CG2 C 21.0 0.3 1 221 21 21 THR N N 110.8 0.3 1 222 22 22 GLU H H 8.98 0.02 1 223 22 22 GLU HA H 4.54 0.02 1 224 22 22 GLU HB2 H 2.27 0.02 2 225 22 22 GLU HB3 H 2.24 0.02 2 226 22 22 GLU HG2 H 2.35 0.02 1 227 22 22 GLU C C 176.2 0.3 1 228 22 22 GLU CA C 54.7 0.3 1 229 22 22 GLU CB C 29.4 0.3 1 230 22 22 GLU CG C 35.5 0.3 1 231 22 22 GLU N N 128.2 0.3 1 232 23 23 ALA H H 9.05 0.02 1 233 23 23 ALA HA H 4.57 0.02 1 234 23 23 ALA HB H 1.38 0.02 1 235 23 23 ALA C C 176.5 0.3 1 236 23 23 ALA CA C 50.8 0.3 1 237 23 23 ALA CB C 16.6 0.3 1 238 23 23 ALA N N 126.6 0.3 1 239 24 24 PRO HA H 2.98 0.02 1 240 24 24 PRO HB2 H 1.53 0.02 2 241 24 24 PRO HB3 H 1.15 0.02 2 242 24 24 PRO HD2 H 3.89 0.02 2 243 24 24 PRO HD3 H 3.70 0.02 2 244 24 24 PRO HG2 H 1.95 0.02 2 245 24 24 PRO HG3 H 2.00 0.02 2 246 24 24 PRO C C 176.9 0.3 1 247 24 24 PRO CA C 63.0 0.3 1 248 24 24 PRO CB C 30.8 0.3 1 249 24 24 PRO CD C 49.7 0.3 1 250 24 24 PRO CG C 25.8 0.3 1 251 25 25 PHE H H 9.14 0.02 1 252 25 25 PHE HA H 3.41 0.02 1 253 25 25 PHE HB2 H 3.20 0.02 2 254 25 25 PHE HB3 H 3.12 0.02 2 255 25 25 PHE HD1 H 6.89 0.02 1 256 25 25 PHE C C 174.4 0.3 1 257 25 25 PHE CA C 60.6 0.3 1 258 25 25 PHE CB C 35.0 0.3 1 259 25 25 PHE N N 114.6 0.3 1 260 26 26 SER H H 7.82 0.02 1 261 26 26 SER HA H 4.34 0.02 1 262 26 26 SER HB2 H 4.04 0.02 2 263 26 26 SER HB3 H 3.98 0.02 2 264 26 26 SER C C 176.4 0.3 1 265 26 26 SER CA C 59.6 0.3 1 266 26 26 SER CB C 65.1 0.3 1 267 26 26 SER N N 114.2 0.3 1 268 27 27 GLY H H 9.01 0.02 1 269 27 27 GLY HA2 H 4.10 0.02 2 270 27 27 GLY HA3 H 3.58 0.02 2 271 27 27 GLY C C 176.3 0.3 1 272 27 27 GLY CA C 46.9 0.3 1 273 27 27 GLY N N 113.7 0.3 1 274 28 28 MET H H 8.71 0.02 1 275 28 28 MET HA H 4.13 0.02 1 276 28 28 MET HB2 H 1.86 0.02 2 277 28 28 MET HB3 H 1.59 0.02 2 278 28 28 MET HG2 H 2.13 0.02 2 279 28 28 MET HG3 H 1.99 0.02 2 280 28 28 MET C C 178.1 0.3 1 281 28 28 MET CA C 58.3 0.3 1 282 28 28 MET CB C 32.2 0.3 1 283 28 28 MET CG C 30.4 0.3 1 284 28 28 MET N N 127.8 0.3 1 285 29 29 TYR H H 8.36 0.02 1 286 29 29 TYR HA H 4.99 0.02 1 287 29 29 TYR HB2 H 3.66 0.02 2 288 29 29 TYR HB3 H 3.59 0.02 2 289 29 29 TYR HD1 H 7.16 0.02 1 290 29 29 TYR C C 177.1 0.3 1 291 29 29 TYR CA C 55.5 0.3 1 292 29 29 TYR CB C 37.6 0.3 1 293 29 29 TYR N N 113.9 0.3 1 294 30 30 LEU H H 7.61 0.02 1 295 30 30 LEU HA H 3.52 0.02 1 296 30 30 LEU HB2 H 1.74 0.02 2 297 30 30 LEU HB3 H 1.37 0.02 2 298 30 30 LEU HD1 H 0.75 0.02 1 299 30 30 LEU HD2 H 0.45 0.02 1 300 30 30 LEU HG H 1.30 0.02 1 301 30 30 LEU C C 177.8 0.3 1 302 30 30 LEU CA C 60.1 0.3 1 303 30 30 LEU CB C 42.2 0.3 1 304 30 30 LEU CD1 C 27.0 0.3 1 305 30 30 LEU CD2 C 23.3 0.3 1 306 30 30 LEU CG C 26.3 0.3 1 307 30 30 LEU N N 123.2 0.3 1 308 31 31 ASN H H 8.92 0.02 1 309 31 31 ASN HA H 4.91 0.02 1 310 31 31 ASN HB2 H 2.94 0.02 2 311 31 31 ASN HB3 H 2.53 0.02 2 312 31 31 ASN HD21 H 7.61 0.02 1 313 31 31 ASN HD22 H 6.86 0.02 1 314 31 31 ASN C C 174.7 0.3 1 315 31 31 ASN CA C 52.2 0.3 1 316 31 31 ASN CB C 38.6 0.3 1 317 31 31 ASN N N 115.0 0.3 1 318 31 31 ASN ND2 N 114.5 0.3 1 319 32 32 ASN HA H 4.56 0.02 1 320 32 32 ASN HB2 H 2.94 0.02 2 321 32 32 ASN HB3 H 2.52 0.02 2 322 32 32 ASN HD21 H 7.62 0.02 1 323 32 32 ASN HD22 H 6.89 0.02 1 324 32 32 ASN ND2 N 114.5 0.3 1 325 33 33 LYS H H 9.12 0.02 1 326 33 33 LYS HA H 4.60 0.02 1 327 33 33 LYS HB2 H 1.96 0.02 2 328 33 33 LYS HB3 H 1.60 0.02 2 329 33 33 LYS HD2 H 1.68 0.02 2 330 33 33 LYS HD3 H 1.63 0.02 2 331 33 33 LYS HE2 H 2.96 0.02 2 332 33 33 LYS HE3 H 2.92 0.02 2 333 33 33 LYS HG2 H 1.40 0.02 2 334 33 33 LYS HG3 H 1.33 0.02 2 335 33 33 LYS C C 176.5 0.3 1 336 33 33 LYS CA C 54.9 0.3 1 337 33 33 LYS CB C 33.4 0.3 1 338 33 33 LYS CD C 32.6 0.3 1 339 33 33 LYS CE C 41.7 0.3 1 340 33 33 LYS CG C 24.4 0.3 1 341 33 33 LYS N N 126.7 0.3 1 342 34 34 GLU H H 7.26 0.02 1 343 34 34 GLU HA H 4.23 0.02 1 344 34 34 GLU HB2 H 2.18 0.02 2 345 34 34 GLU HB3 H 1.94 0.02 2 346 34 34 GLU HG2 H 2.53 0.02 2 347 34 34 GLU HG3 H 2.49 0.02 2 348 34 34 GLU C C 175.7 0.3 1 349 34 34 GLU CA C 56.7 0.3 1 350 34 34 GLU CB C 30.5 0.3 1 351 34 34 GLU CG C 36.4 0.3 1 352 34 34 GLU N N 122.1 0.3 1 353 35 35 THR H H 8.68 0.02 1 354 35 35 THR HA H 4.55 0.02 1 355 35 35 THR HB H 4.10 0.02 1 356 35 35 THR HG2 H 1.29 0.02 1 357 35 35 THR C C 175.8 0.3 1 358 35 35 THR CA C 62.3 0.3 1 359 35 35 THR CB C 69.2 0.3 1 360 35 35 THR CG2 C 21.7 0.3 1 361 35 35 THR N N 118.5 0.3 1 362 36 36 GLY H H 9.32 0.02 1 363 36 36 GLY HA2 H 4.16 0.02 2 364 36 36 GLY HA3 H 3.59 0.02 2 365 36 36 GLY C C 170.7 0.3 1 366 36 36 GLY CA C 46.4 0.3 1 367 36 36 GLY N N 114.3 0.3 1 368 37 37 MET H H 7.74 0.02 1 369 37 37 MET HA H 3.73 0.02 1 370 37 37 MET HB2 H 1.86 0.02 2 371 37 37 MET HB3 H 1.18 0.02 2 372 37 37 MET C C 174.0 0.3 1 373 37 37 MET CA C 51.2 0.3 1 374 37 37 MET CB C 35.3 0.3 1 375 37 37 MET N N 120.8 0.3 1 376 38 38 TYR H H 9.50 0.02 1 377 38 38 TYR HA H 4.89 0.02 1 378 38 38 TYR HB2 H 3.06 0.02 2 379 38 38 TYR HB3 H 2.82 0.02 2 380 38 38 TYR HD1 H 6.72 0.02 1 381 38 38 TYR HE1 H 7.02 0.02 1 382 38 38 TYR C C 175.2 0.3 1 383 38 38 TYR CA C 57.8 0.3 1 384 38 38 TYR CB C 38.6 0.3 1 385 38 38 TYR N N 121.8 0.3 1 386 39 39 HIS H H 9.59 0.02 1 387 39 39 HIS HA H 4.99 0.02 1 388 39 39 HIS HB2 H 2.96 0.02 2 389 39 39 HIS HB3 H 2.51 0.02 2 390 39 39 HIS HD1 H 6.53 0.02 1 391 39 39 HIS C C 174.0 0.3 1 392 39 39 HIS CA C 54.1 0.3 1 393 39 39 HIS CB C 32.0 0.3 1 394 39 39 HIS N N 126.3 0.3 1 395 40 40 CYS H H 9.03 0.02 1 396 40 40 CYS HA H 4.15 0.02 1 397 40 40 CYS HB2 H 3.20 0.02 2 398 40 40 CYS HB3 H 2.92 0.02 2 399 40 40 CYS C C 179.0 0.3 1 400 40 40 CYS CA C 60.6 0.3 1 401 40 40 CYS CB C 31.6 0.3 1 402 40 40 CYS N N 124.5 0.3 1 403 41 41 VAL H H 8.64 0.02 1 404 41 41 VAL HA H 3.88 0.02 1 405 41 41 VAL HB H 1.75 0.02 1 406 41 41 VAL HG1 H 1.11 0.02 1 407 41 41 VAL HG2 H 1.11 0.02 1 408 41 41 VAL C C 174.7 0.3 1 409 41 41 VAL CA C 65.1 0.3 1 410 41 41 VAL CB C 32.0 0.3 1 411 41 41 VAL CG1 C 23.1 0.3 1 412 41 41 VAL CG2 C 23.2 0.3 1 413 41 41 VAL N N 132.6 0.3 1 414 42 42 CYS H H 8.82 0.02 1 415 42 42 CYS HA H 4.22 0.02 1 416 42 42 CYS HB2 H 3.55 0.02 2 417 42 42 CYS HB3 H 3.51 0.02 2 418 42 42 CYS C C 175.9 0.3 1 419 42 42 CYS CA C 62.4 0.3 1 420 42 42 CYS CB C 28.3 0.3 1 421 42 42 CYS N N 121.1 0.3 1 422 43 43 CYS H H 8.21 0.02 1 423 43 43 CYS HA H 5.00 0.02 1 424 43 43 CYS HB2 H 3.37 0.02 2 425 43 43 CYS HB3 H 2.50 0.02 2 426 43 43 CYS C C 176.5 0.3 1 427 43 43 CYS CA C 58.8 0.3 1 428 43 43 CYS CB C 33.2 0.3 1 429 43 43 CYS N N 118.4 0.3 1 430 44 44 ASP H H 8.39 0.02 1 431 44 44 ASP HA H 4.69 0.02 1 432 44 44 ASP HB2 H 3.13 0.02 2 433 44 44 ASP HB3 H 2.44 0.02 2 434 44 44 ASP C C 177.0 0.3 1 435 44 44 ASP CA C 56.7 0.3 1 436 44 44 ASP CB C 42.6 0.3 1 437 44 44 ASP N N 122.8 0.3 1 438 45 45 SER H H 8.83 0.02 1 439 45 45 SER HA H 4.60 0.02 1 440 45 45 SER HB2 H 3.75 0.02 2 441 45 45 SER HB3 H 3.65 0.02 2 442 45 45 SER C C 172.7 0.3 1 443 45 45 SER CA C 58.9 0.3 1 444 45 45 SER CB C 63.3 0.3 1 445 45 45 SER N N 123.7 0.3 1 446 46 46 PRO HA H 2.99 0.02 1 447 46 46 PRO HB2 H 1.33 0.02 2 448 46 46 PRO HB3 H 1.27 0.02 2 449 46 46 PRO HD2 H 2.92 0.02 1 450 46 46 PRO HG2 H 2.09 0.02 2 451 46 46 PRO HG3 H 1.91 0.02 2 452 46 46 PRO C C 175.3 0.3 1 453 46 46 PRO CA C 63.3 0.3 1 454 46 46 PRO CB C 31.0 0.3 1 455 46 46 PRO CD C 57.2 0.3 1 456 47 47 LEU H H 7.99 0.02 1 457 47 47 LEU HA H 4.23 0.02 1 458 47 47 LEU HB2 H 1.57 0.02 2 459 47 47 LEU HB3 H 1.48 0.02 2 460 47 47 LEU HD1 H 0.87 0.02 1 461 47 47 LEU HD2 H 0.81 0.02 1 462 47 47 LEU HG H 1.56 0.02 1 463 47 47 LEU C C 176.2 0.3 1 464 47 47 LEU CA C 55.5 0.3 1 465 47 47 LEU CB C 42.1 0.3 1 466 47 47 LEU CD1 C 25.5 0.3 1 467 47 47 LEU CD2 C 24.9 0.3 1 468 47 47 LEU CG C 27.1 0.3 1 469 47 47 LEU N N 120.8 0.3 1 470 48 48 PHE H H 7.65 0.02 1 471 48 48 PHE HA H 4.68 0.02 1 472 48 48 PHE HB2 H 2.13 0.02 2 473 48 48 PHE HB3 H 1.49 0.02 2 474 48 48 PHE HD1 H 6.85 0.02 1 475 48 48 PHE C C 173.3 0.3 1 476 48 48 PHE CA C 56.7 0.3 1 477 48 48 PHE CB C 44.9 0.3 1 478 48 48 PHE N N 114.1 0.3 1 479 49 49 SER H H 9.92 0.02 1 480 49 49 SER HA H 5.35 0.02 1 481 49 49 SER HB2 H 4.04 0.02 2 482 49 49 SER HB3 H 3.86 0.02 2 483 49 49 SER C C 177.3 0.3 1 484 49 49 SER CA C 56.6 0.3 1 485 49 49 SER CB C 64.7 0.3 1 486 49 49 SER N N 118.2 0.3 1 487 50 50 SER H H 8.99 0.02 1 488 50 50 SER HA H 4.41 0.02 1 489 50 50 SER HB2 H 4.28 0.02 2 490 50 50 SER HB3 H 4.18 0.02 2 491 50 50 SER C C 177.1 0.3 1 492 50 50 SER CA C 62.2 0.3 1 493 50 50 SER CB C 63.0 0.3 1 494 50 50 SER N N 122.5 0.3 1 495 51 51 GLU H H 8.79 0.02 1 496 51 51 GLU HA H 4.32 0.02 1 497 51 51 GLU HB2 H 2.24 0.02 2 498 51 51 GLU HB3 H 2.10 0.02 2 499 51 51 GLU HG2 H 2.45 0.02 2 500 51 51 GLU HG3 H 2.41 0.02 2 501 51 51 GLU C C 177.3 0.3 1 502 51 51 GLU CA C 58.5 0.3 1 503 51 51 GLU CB C 30.1 0.3 1 504 51 51 GLU CG C 36.1 0.3 1 505 51 51 GLU N N 123.4 0.3 1 506 52 52 LYS H H 7.59 0.02 1 507 52 52 LYS HA H 4.84 0.02 1 508 52 52 LYS HB2 H 2.66 0.02 2 509 52 52 LYS HB3 H 2.40 0.02 2 510 52 52 LYS HD2 H 1.37 0.02 1 511 52 52 LYS HE2 H 2.90 0.02 1 512 52 52 LYS HG2 H 1.70 0.02 1 513 52 52 LYS C C 175.1 0.3 1 514 52 52 LYS CA C 52.4 0.3 1 515 52 52 LYS CB C 31.3 0.3 1 516 52 52 LYS CD C 24.5 0.3 1 517 52 52 LYS CE C 41.8 0.3 1 518 52 52 LYS N N 115.0 0.3 1 519 53 53 LYS H H 7.61 0.02 1 520 53 53 LYS HA H 4.64 0.02 1 521 53 53 LYS HB2 H 2.11 0.02 2 522 53 53 LYS HB3 H 1.61 0.02 2 523 53 53 LYS HD2 H 1.46 0.02 1 524 53 53 LYS HE2 H 2.90 0.02 1 525 53 53 LYS HG2 H 1.33 0.02 1 526 53 53 LYS C C 175.7 0.3 1 527 53 53 LYS CA C 55.3 0.3 1 528 53 53 LYS CB C 34.6 0.3 1 529 53 53 LYS CD C 28.9 0.3 1 530 53 53 LYS CE C 43.6 0.3 1 531 53 53 LYS CG C 24.4 0.3 1 532 53 53 LYS N N 125.2 0.3 1 533 54 54 TYR H H 8.52 0.02 1 534 54 54 TYR HA H 5.01 0.02 1 535 54 54 TYR HB2 H 2.98 0.02 2 536 54 54 TYR HB3 H 2.88 0.02 2 537 54 54 TYR HD1 H 6.81 0.02 1 538 54 54 TYR C C 173.2 0.3 1 539 54 54 TYR CA C 55.5 0.3 1 540 54 54 TYR CB C 41.0 0.3 1 541 54 54 TYR N N 126.9 0.3 1 542 56 56 SER HA H 4.51 0.02 1 543 56 56 SER HB2 H 4.09 0.02 2 544 56 56 SER HB3 H 3.50 0.02 2 545 56 56 SER C C 175.3 0.3 1 546 56 56 SER CA C 58.5 0.3 1 547 56 56 SER CB C 64.9 0.3 1 548 57 57 GLY H H 8.39 0.02 1 549 57 57 GLY HA2 H 4.16 0.02 2 550 57 57 GLY HA3 H 3.61 0.02 2 551 57 57 GLY C C 174.2 0.3 1 552 57 57 GLY CA C 45.8 0.3 1 553 57 57 GLY N N 113.2 0.3 1 554 58 58 THR H H 7.30 0.02 1 555 58 58 THR HA H 4.40 0.02 1 556 58 58 THR HB H 4.38 0.02 1 557 58 58 THR HG2 H 1.11 0.02 1 558 58 58 THR C C 174.5 0.3 1 559 58 58 THR CA C 60.9 0.3 1 560 58 58 THR CB C 71.7 0.3 1 561 58 58 THR CG2 C 21.3 0.3 1 562 58 58 THR N N 107.9 0.3 1 563 59 59 GLY H H 8.12 0.02 1 564 59 59 GLY HA2 H 1.56 0.02 2 565 59 59 GLY HA3 H 1.48 0.02 2 566 59 59 GLY C C 172.8 0.3 1 567 59 59 GLY CA C 43.3 0.3 1 568 59 59 GLY N N 105.1 0.3 1 569 60 60 TRP H H 6.90 0.02 1 570 60 60 TRP HA H 4.86 0.02 1 571 60 60 TRP HB2 H 3.24 0.02 2 572 60 60 TRP HB3 H 2.79 0.02 2 573 60 60 TRP HD1 H 7.10 0.02 1 574 60 60 TRP C C 173.0 0.3 1 575 60 60 TRP CA C 58.0 0.3 1 576 60 60 TRP CB C 30.4 0.3 1 577 60 60 TRP N N 119.7 0.3 1 578 61 61 PRO HA H 3.92 0.02 1 579 61 61 PRO HB2 H 2.13 0.02 2 580 61 61 PRO HB3 H 1.41 0.02 2 581 61 61 PRO HD2 H 4.23 0.02 2 582 61 61 PRO HD3 H 4.37 0.02 2 583 61 61 PRO HG2 H 1.59 0.02 1 584 61 61 PRO CA C 63.7 0.3 1 585 61 61 PRO CB C 31.8 0.3 1 586 61 61 PRO CD C 49.7 0.3 1 587 61 61 PRO CG C 30.0 0.3 1 588 62 62 SER H H 8.00 0.02 1 589 62 62 SER HA H 5.86 0.02 1 590 62 62 SER HB2 H 3.34 0.02 2 591 62 62 SER HB3 H 3.23 0.02 2 592 62 62 SER C C 171.7 0.3 1 593 62 62 SER CA C 55.0 0.3 1 594 62 62 SER CB C 66.0 0.3 1 595 62 62 SER N N 117.3 0.3 1 596 63 63 PHE H H 8.54 0.02 1 597 63 63 PHE HA H 5.90 0.02 1 598 63 63 PHE HB2 H 3.06 0.02 2 599 63 63 PHE HB3 H 2.99 0.02 2 600 63 63 PHE HD1 H 7.07 0.02 1 601 63 63 PHE C C 176.5 0.3 1 602 63 63 PHE CA C 54.6 0.3 1 603 63 63 PHE CB C 43.9 0.3 1 604 63 63 PHE N N 118.9 0.3 1 605 64 64 SER H H 9.84 0.02 1 606 64 64 SER HA H 5.51 0.02 1 607 64 64 SER HB2 H 4.33 0.02 2 608 64 64 SER HB3 H 3.63 0.02 2 609 64 64 SER C C 174.3 0.3 1 610 64 64 SER CA C 58.6 0.3 1 611 64 64 SER CB C 64.4 0.3 1 612 64 64 SER N N 116.8 0.3 1 613 65 65 GLU H H 7.24 0.02 1 614 65 65 GLU HA H 4.67 0.02 1 615 65 65 GLU HB2 H 2.13 0.02 2 616 65 65 GLU HB3 H 2.11 0.02 2 617 65 65 GLU HG2 H 2.45 0.02 2 618 65 65 GLU HG3 H 2.26 0.02 2 619 65 65 GLU C C 174.2 0.3 1 620 65 65 GLU CA C 56.2 0.3 1 621 65 65 GLU CB C 33.8 0.3 1 622 65 65 GLU CG C 37.2 0.3 1 623 65 65 GLU N N 117.3 0.3 1 624 66 66 ALA H H 8.86 0.02 1 625 66 66 ALA HA H 4.10 0.02 1 626 66 66 ALA HB H 0.82 0.02 1 627 66 66 ALA C C 176.9 0.3 1 628 66 66 ALA CA C 50.7 0.3 1 629 66 66 ALA CB C 18.6 0.3 1 630 66 66 ALA N N 127.3 0.3 1 631 67 67 TYR H H 7.67 0.02 1 632 67 67 TYR HA H 4.48 0.02 1 633 67 67 TYR HB2 H 2.43 0.02 2 634 67 67 TYR HB3 H 2.12 0.02 2 635 67 67 TYR HD1 H 6.78 0.02 1 636 67 67 TYR C C 176.6 0.3 1 637 67 67 TYR CA C 59.8 0.3 1 638 67 67 TYR CB C 38.1 0.3 1 639 67 67 TYR N N 126.2 0.3 1 640 68 68 GLY H H 8.37 0.02 1 641 68 68 GLY HA2 H 3.90 0.02 2 642 68 68 GLY HA3 H 3.13 0.02 2 643 68 68 GLY C C 175.6 0.3 1 644 68 68 GLY CA C 43.9 0.3 1 645 68 68 GLY N N 116.0 0.3 1 646 69 69 SER H H 7.55 0.02 1 647 69 69 SER HA H 3.98 0.02 1 648 69 69 SER HB2 H 3.90 0.02 2 649 69 69 SER HB3 H 3.87 0.02 2 650 69 69 SER C C 172.9 0.3 1 651 69 69 SER CA C 60.6 0.3 1 652 69 69 SER CB C 63.9 0.3 1 653 69 69 SER N N 119.5 0.3 1 654 70 70 LYS H H 8.14 0.02 1 655 70 70 LYS HA H 4.59 0.02 1 656 70 70 LYS HB2 H 1.76 0.02 2 657 70 70 LYS HB3 H 1.72 0.02 2 658 70 70 LYS HD2 H 1.66 0.02 2 659 70 70 LYS HD3 H 1.59 0.02 2 660 70 70 LYS HE2 H 3.09 0.02 1 661 70 70 LYS HG2 H 1.38 0.02 1 662 70 70 LYS C C 176.6 0.3 1 663 70 70 LYS CA C 54.7 0.3 1 664 70 70 LYS CB C 32.6 0.3 1 665 70 70 LYS CD C 31.7 0.3 1 666 70 70 LYS CE C 43.7 0.3 1 667 70 70 LYS CG C 31.3 0.3 1 668 70 70 LYS N N 126.1 0.3 1 669 71 71 GLY H H 9.04 0.02 1 670 71 71 GLY HA2 H 4.02 0.02 2 671 71 71 GLY HA3 H 3.58 0.02 2 672 71 71 GLY C C 175.2 0.3 1 673 71 71 GLY CA C 46.7 0.3 1 674 71 71 GLY N N 117.8 0.3 1 675 72 72 SER H H 8.87 0.02 1 676 72 72 SER HA H 4.41 0.02 1 677 72 72 SER HB2 H 3.99 0.02 2 678 72 72 SER HB3 H 3.83 0.02 2 679 72 72 SER C C 174.1 0.3 1 680 72 72 SER CA C 59.1 0.3 1 681 72 72 SER CB C 63.3 0.3 1 682 72 72 SER N N 122.5 0.3 1 683 73 73 ASP H H 7.90 0.02 1 684 73 73 ASP HA H 4.68 0.02 1 685 73 73 ASP HB2 H 2.42 0.02 2 686 73 73 ASP HB3 H 2.70 0.02 2 687 73 73 ASP C C 177.6 0.3 1 688 73 73 ASP CA C 52.9 0.3 1 689 73 73 ASP CB C 40.1 0.3 1 690 73 73 ASP N N 121.3 0.3 1 691 74 74 GLU H H 9.24 0.02 1 692 74 74 GLU HA H 4.46 0.02 1 693 74 74 GLU HB2 H 2.24 0.02 2 694 74 74 GLU HB3 H 1.90 0.02 2 695 74 74 GLU HG2 H 2.33 0.02 2 696 74 74 GLU HG3 H 1.98 0.02 2 697 74 74 GLU C C 178.8 0.3 1 698 74 74 GLU CA C 55.0 0.3 1 699 74 74 GLU CB C 29.1 0.3 1 700 74 74 GLU CG C 36.2 0.3 1 701 74 74 GLU N N 129.5 0.3 1 702 75 75 SER H H 9.07 0.02 1 703 75 75 SER HA H 3.72 0.02 1 704 75 75 SER HB2 H 4.02 0.02 2 705 75 75 SER HB3 H 3.99 0.02 2 706 75 75 SER C C 175.3 0.3 1 707 75 75 SER CA C 62.7 0.3 1 708 75 75 SER CB C 62.6 0.3 1 709 75 75 SER N N 122.7 0.3 1 710 76 76 HIS H H 8.89 0.02 1 711 76 76 HIS HA H 4.90 0.02 1 712 76 76 HIS HB2 H 3.47 0.02 2 713 76 76 HIS HB3 H 2.79 0.02 2 714 76 76 HIS C C 174.8 0.3 1 715 76 76 HIS CA C 54.8 0.3 1 716 76 76 HIS CB C 27.4 0.3 1 717 76 76 HIS N N 119.6 0.3 1 718 77 77 THR H H 7.08 0.02 1 719 77 77 THR HA H 4.77 0.02 1 720 77 77 THR HB H 4.22 0.02 1 721 77 77 THR HG2 H 0.90 0.02 1 722 77 77 THR C C 174.0 0.3 1 723 77 77 THR CA C 60.7 0.3 1 724 77 77 THR CB C 70.6 0.3 1 725 77 77 THR CG2 C 21.7 0.3 1 726 77 77 THR N N 109.6 0.3 1 727 78 78 GLY H H 9.19 0.02 1 728 78 78 GLY HA2 H 4.42 0.02 2 729 78 78 GLY HA3 H 3.56 0.02 2 730 78 78 GLY C C 174.8 0.3 1 731 78 78 GLY CA C 44.5 0.3 1 732 78 78 GLY N N 106.0 0.3 1 733 79 79 ILE H H 7.48 0.02 1 734 79 79 ILE HA H 5.31 0.02 1 735 79 79 ILE HB H 1.77 0.02 1 736 79 79 ILE HD1 H 1.29 0.02 1 737 79 79 ILE HG12 H 0.71 0.02 2 738 79 79 ILE HG13 H 0.65 0.02 2 739 79 79 ILE HG2 H 0.36 0.02 1 740 79 79 ILE C C 174.2 0.3 1 741 79 79 ILE CA C 57.7 0.3 1 742 79 79 ILE CB C 42.6 0.3 1 743 79 79 ILE CG1 C 15.6 0.3 1 744 79 79 ILE CG2 C 20.8 0.3 1 745 79 79 ILE N N 112.9 0.3 1 746 80 80 LEU H H 8.74 0.02 1 747 80 80 LEU HA H 4.53 0.02 1 748 80 80 LEU HB2 H 1.31 0.02 2 749 80 80 LEU HB3 H 1.27 0.02 2 750 80 80 LEU HD1 H 0.84 0.02 1 751 80 80 LEU HD2 H 0.78 0.02 1 752 80 80 LEU HG H 1.17 0.02 1 753 80 80 LEU C C 175.1 0.3 1 754 80 80 LEU CA C 53.4 0.3 1 755 80 80 LEU CB C 45.7 0.3 1 756 80 80 LEU CD1 C 23.8 0.3 1 757 80 80 LEU CD2 C 21.8 0.3 1 758 80 80 LEU CG C 26.6 0.3 1 759 80 80 LEU N N 121.5 0.3 1 760 81 81 ARG H H 8.29 0.02 1 761 81 81 ARG HA H 5.32 0.02 1 762 81 81 ARG HB2 H 1.63 0.02 2 763 81 81 ARG HB3 H 1.58 0.02 2 764 81 81 ARG HD2 H 2.94 0.02 2 765 81 81 ARG HD3 H 2.90 0.02 2 766 81 81 ARG HG2 H 1.43 0.02 2 767 81 81 ARG HG3 H 1.36 0.02 2 768 81 81 ARG C C 176.6 0.3 1 769 81 81 ARG CA C 54.2 0.3 1 770 81 81 ARG CB C 31.8 0.3 1 771 81 81 ARG CD C 43.6 0.3 1 772 81 81 ARG CG C 24.3 0.3 1 773 81 81 ARG N N 120.6 0.3 1 774 82 82 ARG H H 9.02 0.02 1 775 82 82 ARG HA H 4.60 0.02 1 776 82 82 ARG HB2 H 1.71 0.02 2 777 82 82 ARG HB3 H 1.59 0.02 2 778 82 82 ARG HD2 H 2.94 0.02 1 779 82 82 ARG HG2 H 1.41 0.02 1 780 82 82 ARG C C 174.2 0.3 1 781 82 82 ARG CA C 54.5 0.3 1 782 82 82 ARG CB C 34.2 0.3 1 783 82 82 ARG CD C 42.9 0.3 1 784 82 82 ARG CG C 23.6 0.3 1 785 82 82 ARG N N 124.1 0.3 1 786 83 83 LEU H H 8.69 0.02 1 787 83 83 LEU HA H 4.47 0.02 1 788 83 83 LEU HB2 H 1.67 0.02 2 789 83 83 LEU HB3 H 1.48 0.02 2 790 83 83 LEU HD1 H 0.86 0.02 1 791 83 83 LEU HD2 H 0.75 0.02 1 792 83 83 LEU HG H 1.58 0.02 1 793 83 83 LEU C C 176.4 0.3 1 794 83 83 LEU CA C 56.8 0.3 1 795 83 83 LEU CB C 42.1 0.3 1 796 83 83 LEU CD1 C 24.7 0.3 1 797 83 83 LEU CD2 C 24.7 0.3 1 798 83 83 LEU CG C 26.8 0.3 1 799 83 83 LEU N N 127.4 0.3 1 800 84 84 ASP H H 9.31 0.02 1 801 84 84 ASP HA H 5.07 0.02 1 802 84 84 ASP HB2 H 2.92 0.02 2 803 84 84 ASP HB3 H 2.80 0.02 2 804 84 84 ASP C C 177.2 0.3 1 805 84 84 ASP CA C 52.7 0.3 1 806 84 84 ASP CB C 43.4 0.3 1 807 84 84 ASP N N 127.4 0.3 1 808 85 85 THR H H 9.02 0.02 1 809 85 85 THR HA H 4.54 0.02 1 810 85 85 THR HB H 4.59 0.02 1 811 85 85 THR HG2 H 1.10 0.02 1 812 85 85 THR C C 176.1 0.3 1 813 85 85 THR CA C 60.9 0.3 1 814 85 85 THR CB C 68.0 0.3 1 815 85 85 THR CG2 C 20.7 0.3 1 816 85 85 THR N N 118.4 0.3 1 817 86 86 SER H H 8.55 0.02 1 818 86 86 SER HA H 4.09 0.02 1 819 86 86 SER HB2 H 3.98 0.02 2 820 86 86 SER HB3 H 3.96 0.02 2 821 86 86 SER C C 175.5 0.3 1 822 86 86 SER CA C 61.3 0.3 1 823 86 86 SER CB C 63.4 0.3 1 824 86 86 SER N N 120.7 0.3 1 825 87 87 LEU H H 8.28 0.02 1 826 87 87 LEU HA H 4.49 0.02 1 827 87 87 LEU HB2 H 1.65 0.02 2 828 87 87 LEU HB3 H 1.60 0.02 2 829 87 87 LEU HD1 H 0.80 0.02 1 830 87 87 LEU HD2 H 0.75 0.02 1 831 87 87 LEU HG H 1.58 0.02 1 832 87 87 LEU C C 177.4 0.3 1 833 87 87 LEU CA C 54.3 0.3 1 834 87 87 LEU CB C 42.0 0.3 1 835 87 87 LEU CD1 C 22.9 0.3 1 836 87 87 LEU CD2 C 25.0 0.3 1 837 87 87 LEU CG C 26.7 0.3 1 838 87 87 LEU N N 121.7 0.3 1 839 88 88 GLY H H 8.14 0.02 1 840 88 88 GLY HA2 H 4.16 0.02 2 841 88 88 GLY HA3 H 3.62 0.02 2 842 88 88 GLY C C 173.5 0.3 1 843 88 88 GLY CA C 45.5 0.3 1 844 88 88 GLY N N 109.0 0.3 1 845 89 89 CYS H H 7.42 0.02 1 846 89 89 CYS HA H 4.84 0.02 1 847 89 89 CYS HB2 H 2.88 0.02 2 848 89 89 CYS HB3 H 2.84 0.02 2 849 89 89 CYS C C 172.0 0.3 1 850 89 89 CYS CA C 54.5 0.3 1 851 89 89 CYS CB C 27.7 0.3 1 852 89 89 CYS N N 118.8 0.3 1 853 90 90 PRO HA H 4.49 0.02 1 854 90 90 PRO HB2 H 2.10 0.02 2 855 90 90 PRO HB3 H 1.87 0.02 2 856 90 90 PRO HD2 H 3.86 0.02 1 857 90 90 PRO HG2 H 2.25 0.02 2 858 90 90 PRO HG3 H 1.95 0.02 2 859 90 90 PRO C C 176.1 0.3 1 860 90 90 PRO CA C 63.5 0.3 1 861 90 90 PRO CB C 31.7 0.3 1 862 90 90 PRO CD C 50.2 0.3 1 863 90 90 PRO CG C 28.9 0.3 1 864 91 91 ARG H H 8.49 0.02 1 865 91 91 ARG HA H 4.59 0.02 1 866 91 91 ARG HB2 H 1.77 0.02 2 867 91 91 ARG HB3 H 1.67 0.02 2 868 91 91 ARG HD2 H 3.05 0.02 2 869 91 91 ARG HD3 H 2.99 0.02 2 870 91 91 ARG HG2 H 1.41 0.02 2 871 91 91 ARG HG3 H 1.38 0.02 2 872 91 91 ARG C C 173.8 0.3 1 873 91 91 ARG CA C 54.3 0.3 1 874 91 91 ARG CB C 35.2 0.3 1 875 91 91 ARG CD C 43.7 0.3 1 876 91 91 ARG CG C 23.9 0.3 1 877 91 91 ARG N N 122.5 0.3 1 878 92 92 MET H H 9.20 0.02 1 879 92 92 MET HA H 5.09 0.02 1 880 92 92 MET HB2 H 1.93 0.02 2 881 92 92 MET HB3 H 1.89 0.02 2 882 92 92 MET HG2 H 2.44 0.02 2 883 92 92 MET HG3 H 2.25 0.02 2 884 92 92 MET C C 174.7 0.3 1 885 92 92 MET CA C 53.3 0.3 1 886 92 92 MET CB C 30.7 0.3 1 887 92 92 MET CG C 30.9 0.3 1 888 92 92 MET N N 122.9 0.3 1 889 93 93 GLU H H 9.29 0.02 1 890 93 93 GLU HA H 4.14 0.02 1 891 93 93 GLU HB2 H 1.86 0.02 2 892 93 93 GLU HB3 H 1.83 0.02 2 893 93 93 GLU HG2 H 2.09 0.02 2 894 93 93 GLU HG3 H 2.16 0.02 2 895 93 93 GLU C C 174.4 0.3 1 896 93 93 GLU CA C 56.3 0.3 1 897 93 93 GLU CB C 30.4 0.3 1 898 93 93 GLU CG C 36.1 0.3 1 899 93 93 GLU N N 129.9 0.3 1 900 94 94 VAL H H 8.08 0.02 1 901 94 94 VAL HA H 4.76 0.02 1 902 94 94 VAL HB H 1.30 0.02 1 903 94 94 VAL HG1 H 0.93 0.02 1 904 94 94 VAL HG2 H 0.75 0.02 1 905 94 94 VAL C C 174.4 0.3 1 906 94 94 VAL CA C 60.8 0.3 1 907 94 94 VAL CB C 33.3 0.3 1 908 94 94 VAL CG1 C 22.6 0.3 1 909 94 94 VAL CG2 C 21.9 0.3 1 910 94 94 VAL N N 125.3 0.3 1 911 95 95 VAL H H 8.60 0.02 1 912 95 95 VAL HA H 5.03 0.02 1 913 95 95 VAL HB H 1.60 0.02 1 914 95 95 VAL HG1 H 0.61 0.02 1 915 95 95 VAL HG2 H 0.50 0.02 1 916 95 95 VAL C C 174.7 0.3 1 917 95 95 VAL CA C 58.1 0.3 1 918 95 95 VAL CB C 35.5 0.3 1 919 95 95 VAL CG1 C 20.9 0.3 1 920 95 95 VAL CG2 C 18.6 0.3 1 921 95 95 VAL N N 123.3 0.3 1 922 96 96 CYS H H 8.69 0.02 1 923 96 96 CYS HA H 4.24 0.02 1 924 96 96 CYS HB2 H 3.11 0.02 2 925 96 96 CYS HB3 H 3.02 0.02 2 926 96 96 CYS C C 176.9 0.3 1 927 96 96 CYS CA C 59.4 0.3 1 928 96 96 CYS CB C 31.6 0.3 1 929 96 96 CYS N N 125.7 0.3 1 930 97 97 LYS H H 8.65 0.02 1 931 97 97 LYS HA H 3.68 0.02 1 932 97 97 LYS HB2 H 1.45 0.02 2 933 97 97 LYS HB3 H 1.27 0.02 2 934 97 97 LYS HD2 H 1.59 0.02 2 935 97 97 LYS HD3 H 1.47 0.02 2 936 97 97 LYS HE2 H 2.88 0.02 1 937 97 97 LYS HG2 H 1.17 0.02 1 938 97 97 LYS C C 175.9 0.3 1 939 97 97 LYS CA C 58.8 0.3 1 940 97 97 LYS CB C 33.5 0.3 1 941 97 97 LYS CD C 29.9 0.3 1 942 97 97 LYS CE C 43.4 0.3 1 943 97 97 LYS CG C 25.0 0.3 1 944 97 97 LYS N N 131.5 0.3 1 945 98 98 GLN H H 8.45 0.02 1 946 98 98 GLN HA H 4.14 0.02 1 947 98 98 GLN HB2 H 2.13 0.02 2 948 98 98 GLN HB3 H 2.24 0.02 2 949 98 98 GLN HE21 H 7.53 0.02 1 950 98 98 GLN HE22 H 6.85 0.02 1 951 98 98 GLN HG2 H 2.46 0.02 1 952 98 98 GLN C C 177.6 0.3 1 953 98 98 GLN CA C 58.4 0.3 1 954 98 98 GLN CB C 29.2 0.3 1 955 98 98 GLN CG C 35.7 0.3 1 956 98 98 GLN N N 119.9 0.3 1 957 98 98 GLN NE2 N 112.2 0.3 1 958 99 99 CYS H H 8.35 0.02 1 959 99 99 CYS HA H 5.17 0.02 1 960 99 99 CYS HB2 H 3.41 0.02 2 961 99 99 CYS HB3 H 2.50 0.02 2 962 99 99 CYS C C 177.1 0.3 1 963 99 99 CYS CA C 58.8 0.3 1 964 99 99 CYS CB C 33.1 0.3 1 965 99 99 CYS N N 118.0 0.3 1 966 100 100 GLU H H 8.25 0.02 1 967 100 100 GLU HA H 3.84 0.02 1 968 100 100 GLU HB2 H 2.31 0.02 2 969 100 100 GLU HB3 H 2.22 0.02 2 970 100 100 GLU HG2 H 2.13 0.02 2 971 100 100 GLU HG3 H 2.05 0.02 2 972 100 100 GLU C C 174.5 0.3 1 973 100 100 GLU CA C 58.6 0.3 1 974 100 100 GLU CB C 27.3 0.3 1 975 100 100 GLU CG C 37.5 0.3 1 976 100 100 GLU N N 121.7 0.3 1 977 101 101 ALA H H 8.55 0.02 1 978 101 101 ALA HA H 3.78 0.02 1 979 101 101 ALA HB H 1.17 0.02 1 980 101 101 ALA C C 177.3 0.3 1 981 101 101 ALA CA C 53.3 0.3 1 982 101 101 ALA CB C 20.4 0.3 1 983 101 101 ALA N N 124.0 0.3 1 984 102 102 HIS H H 9.50 0.02 1 985 102 102 HIS HA H 4.18 0.02 1 986 102 102 HIS HB2 H 2.95 0.02 2 987 102 102 HIS HB3 H 2.90 0.02 2 988 102 102 HIS C C 172.4 0.3 1 989 102 102 HIS CA C 58.4 0.3 1 990 102 102 HIS CB C 27.7 0.3 1 991 102 102 HIS N N 121.7 0.3 1 992 103 103 LEU H H 7.66 0.02 1 993 103 103 LEU HA H 4.36 0.02 1 994 103 103 LEU HB2 H 1.66 0.02 2 995 103 103 LEU HB3 H 1.57 0.02 2 996 103 103 LEU HD1 H 0.71 0.02 1 997 103 103 LEU HD2 H 0.62 0.02 1 998 103 103 LEU HG H 1.71 0.02 1 999 103 103 LEU C C 178.3 0.3 1 1000 103 103 LEU CA C 54.2 0.3 1 1001 103 103 LEU CB C 43.4 0.3 1 1002 103 103 LEU CD1 C 23.4 0.3 1 1003 103 103 LEU CD2 C 28.5 0.3 1 1004 103 103 LEU CG C 27.3 0.3 1 1005 103 103 LEU N N 121.9 0.3 1 1006 104 104 GLY H H 6.52 0.02 1 1007 104 104 GLY HA2 H 4.83 0.02 2 1008 104 104 GLY HA3 H 3.04 0.02 2 1009 104 104 GLY C C 171.0 0.3 1 1010 104 104 GLY CA C 45.5 0.3 1 1011 104 104 GLY N N 104.8 0.3 1 1012 105 105 HIS H H 8.69 0.02 1 1013 105 105 HIS HA H 5.27 0.02 1 1014 105 105 HIS HB2 H 2.48 0.02 2 1015 105 105 HIS HB3 H 2.26 0.02 2 1016 105 105 HIS C C 172.1 0.3 1 1017 105 105 HIS CA C 56.7 0.3 1 1018 105 105 HIS CB C 36.4 0.3 1 1019 105 105 HIS N N 122.8 0.3 1 1020 106 106 VAL H H 8.42 0.02 1 1021 106 106 VAL HA H 5.26 0.02 1 1022 106 106 VAL HB H 1.08 0.02 1 1023 106 106 VAL HG1 H 0.40 0.02 1 1024 106 106 VAL HG2 H -0.18 0.02 1 1025 106 106 VAL C C 172.9 0.3 1 1026 106 106 VAL CA C 57.7 0.3 1 1027 106 106 VAL CB C 34.3 0.3 1 1028 106 106 VAL CG1 C 18.5 0.3 1 1029 106 106 VAL CG2 C 19.6 0.3 1 1030 106 106 VAL N N 119.1 0.3 1 1031 107 107 PHE H H 8.90 0.02 1 1032 107 107 PHE HA H 4.94 0.02 1 1033 107 107 PHE HB2 H 3.15 0.02 2 1034 107 107 PHE HB3 H 2.82 0.02 2 1035 107 107 PHE HD1 H 7.11 0.02 1 1036 107 107 PHE C C 175.0 0.3 1 1037 107 107 PHE CA C 54.8 0.3 1 1038 107 107 PHE CB C 42.6 0.3 1 1039 107 107 PHE N N 128.1 0.3 1 1040 108 108 PRO HA H 5.10 0.02 1 1041 108 108 PRO HB2 H 2.53 0.02 2 1042 108 108 PRO HB3 H 1.89 0.02 2 1043 108 108 PRO HD2 H 4.59 0.02 1 1044 108 108 PRO HG2 H 2.08 0.02 1 1045 108 108 PRO C C 175.7 0.3 1 1046 108 108 PRO CA C 63.5 0.3 1 1047 108 108 PRO CB C 28.9 0.3 1 1048 109 109 ASP H H 7.73 0.02 1 1049 109 109 ASP HA H 4.93 0.02 1 1050 109 109 ASP HB2 H 2.95 0.02 2 1051 109 109 ASP HB3 H 2.54 0.02 2 1052 109 109 ASP C C 177.4 0.3 1 1053 109 109 ASP CA C 52.0 0.3 1 1054 109 109 ASP CB C 38.8 0.3 1 1055 109 109 ASP N N 122.4 0.3 1 1056 110 110 GLY H H 7.43 0.02 1 1057 110 110 GLY HA2 H 4.20 0.02 2 1058 110 110 GLY HA3 H 3.35 0.02 2 1059 110 110 GLY C C 170.7 0.3 1 1060 110 110 GLY CA C 44.3 0.3 1 1061 110 110 GLY N N 107.1 0.3 1 1062 111 111 PRO HA H 4.40 0.02 1 1063 111 111 PRO HB2 H 2.24 0.02 2 1064 111 111 PRO HB3 H 1.87 0.02 2 1065 111 111 PRO HD2 H 3.76 0.02 2 1066 111 111 PRO HD3 H 3.59 0.02 2 1067 111 111 PRO HG2 H 1.98 0.02 1 1068 111 111 PRO CA C 62.0 0.3 1 1069 111 111 PRO CB C 32.1 0.3 1 1070 111 111 PRO CD C 50.6 0.3 1 1071 111 111 PRO CG C 27.2 0.3 1 1072 112 112 LYS H H 8.55 0.02 1 1073 112 112 LYS HA H 3.90 0.02 1 1074 112 112 LYS HB2 H 1.60 0.02 2 1075 112 112 LYS HB3 H 1.58 0.02 2 1076 112 112 LYS HD2 H 1.66 0.02 1 1077 112 112 LYS HE2 H 2.96 0.02 1 1078 112 112 LYS HG2 H 1.45 0.02 1 1079 112 112 LYS C C 175.7 0.3 1 1080 112 112 LYS CA C 55.7 0.3 1 1081 112 112 LYS CB C 30.9 0.3 1 1082 112 112 LYS CD C 27.0 0.3 1 1083 112 112 LYS CE C 42.1 0.3 1 1084 112 112 LYS CG C 26.1 0.3 1 1085 112 112 LYS N N 122.6 0.3 1 1086 113 113 PRO HA H 4.50 0.02 1 1087 113 113 PRO HB2 H 2.39 0.02 2 1088 113 113 PRO HB3 H 2.23 0.02 2 1089 113 113 PRO HD2 H 3.72 0.02 1 1090 113 113 PRO HG2 H 2.10 0.02 1 1091 113 113 PRO C C 178.1 0.3 1 1092 113 113 PRO CA C 63.6 0.3 1 1093 113 113 PRO CB C 34.7 0.3 1 1094 113 113 PRO CD C 50.5 0.3 1 1095 113 113 PRO CG C 27.3 0.3 1 1096 114 114 THR H H 8.36 0.02 1 1097 114 114 THR HA H 4.49 0.02 1 1098 114 114 THR HB H 4.50 0.02 1 1099 114 114 THR HG2 H 1.36 0.02 1 1100 114 114 THR C C 177.1 0.3 1 1101 114 114 THR CA C 63.5 0.3 1 1102 114 114 THR CB C 69.2 0.3 1 1103 114 114 THR CG2 C 21.5 0.3 1 1104 114 114 THR N N 113.9 0.3 1 1105 115 115 GLY H H 8.56 0.02 1 1106 115 115 GLY HA2 H 3.90 0.02 2 1107 115 115 GLY HA3 H 3.37 0.02 2 1108 115 115 GLY C C 174.1 0.3 1 1109 115 115 GLY CA C 45.5 0.3 1 1110 115 115 GLY N N 111.6 0.3 1 1111 116 116 GLN H H 7.94 0.02 1 1112 116 116 GLN HA H 4.62 0.02 1 1113 116 116 GLN HB2 H 2.07 0.02 2 1114 116 116 GLN HB3 H 1.55 0.02 2 1115 116 116 GLN HE21 H 7.14 0.02 1 1116 116 116 GLN HE22 H 6.79 0.02 1 1117 116 116 GLN HG2 H 2.17 0.02 1 1118 116 116 GLN C C 173.6 0.3 1 1119 116 116 GLN CA C 54.3 0.3 1 1120 116 116 GLN CB C 31.1 0.3 1 1121 116 116 GLN CG C 36.8 0.3 1 1122 116 116 GLN N N 118.9 0.3 1 1123 116 116 GLN NE2 N 113.3 0.3 1 1124 117 117 ARG H H 9.00 0.02 1 1125 117 117 ARG HA H 4.92 0.02 1 1126 117 117 ARG HB2 H 2.26 0.02 2 1127 117 117 ARG HB3 H 1.40 0.02 2 1128 117 117 ARG HD2 H 3.12 0.02 1 1129 117 117 ARG HG2 H 1.28 0.02 1 1130 117 117 ARG C C 175.4 0.3 1 1131 117 117 ARG CA C 54.6 0.3 1 1132 117 117 ARG CB C 33.8 0.3 1 1133 117 117 ARG N N 122.8 0.3 1 1134 118 118 PHE H H 9.71 0.02 1 1135 118 118 PHE HA H 4.40 0.02 1 1136 118 118 PHE HB2 H 3.17 0.02 2 1137 118 118 PHE HB3 H 3.08 0.02 2 1138 118 118 PHE HD1 H 7.07 0.02 1 1139 118 118 PHE C C 173.6 0.3 1 1140 118 118 PHE CA C 58.7 0.3 1 1141 118 118 PHE CB C 38.6 0.3 1 1142 118 118 PHE N N 127.2 0.3 1 1143 119 119 CYS H H 9.41 0.02 1 1144 119 119 CYS HA H 4.71 0.02 1 1145 119 119 CYS HB2 H 3.09 0.02 2 1146 119 119 CYS HB3 H 2.60 0.02 2 1147 119 119 CYS C C 172.3 0.3 1 1148 119 119 CYS CA C 57.6 0.3 1 1149 119 119 CYS CB C 27.3 0.3 1 1150 119 119 CYS N N 130.1 0.3 1 1151 120 120 ILE H H 8.29 0.02 1 1152 120 120 ILE HA H 4.36 0.02 1 1153 120 120 ILE HB H 1.63 0.02 1 1154 120 120 ILE HD1 H 0.45 0.02 1 1155 120 120 ILE HG12 H 1.45 0.02 2 1156 120 120 ILE HG13 H 1.29 0.02 2 1157 120 120 ILE HG2 H 0.85 0.02 1 1158 120 120 ILE C C 173.7 0.3 1 1159 120 120 ILE CA C 56.2 0.3 1 1160 120 120 ILE CB C 38.7 0.3 1 1161 120 120 ILE CD1 C 9.5 0.3 1 1162 120 120 ILE CG1 C 26.6 0.3 1 1163 120 120 ILE CG2 C 17.8 0.3 1 1164 120 120 ILE N N 128.6 0.3 1 1165 121 121 ASN H H 7.76 0.02 1 1166 121 121 ASN HA H 4.48 0.02 1 1167 121 121 ASN HB2 H 2.42 0.02 2 1168 121 121 ASN HB3 H 2.28 0.02 2 1169 121 121 ASN HD21 H 7.88 0.02 1 1170 121 121 ASN HD22 H 6.50 0.02 1 1171 121 121 ASN C C 175.5 0.3 1 1172 121 121 ASN CA C 54.4 0.3 1 1173 121 121 ASN CB C 42.3 0.3 1 1174 121 121 ASN N N 121.3 0.3 1 1175 121 121 ASN ND2 N 115.9 0.3 1 1176 122 122 SER H H 11.68 0.02 1 1177 122 122 SER HA H 4.72 0.02 1 1178 122 122 SER HB2 H 4.06 0.02 2 1179 122 122 SER HB3 H 3.71 0.02 2 1180 122 122 SER C C 177.1 0.3 1 1181 122 122 SER CA C 63.4 0.3 1 1182 122 122 SER CB C 65.5 0.3 1 1183 122 122 SER N N 125.5 0.3 1 1184 123 123 VAL H H 9.01 0.02 1 1185 123 123 VAL HA H 4.29 0.02 1 1186 123 123 VAL HB H 2.27 0.02 1 1187 123 123 VAL HG1 H 1.14 0.02 1 1188 123 123 VAL HG2 H 1.11 0.02 1 1189 123 123 VAL C C 175.8 0.3 1 1190 123 123 VAL CA C 64.0 0.3 1 1191 123 123 VAL CB C 32.1 0.3 1 1192 123 123 VAL CG1 C 21.8 0.3 1 1193 123 123 VAL CG2 C 21.3 0.3 1 1194 123 123 VAL N N 112.1 0.3 1 1195 124 124 ALA H H 7.24 0.02 1 1196 124 124 ALA HA H 4.22 0.02 1 1197 124 124 ALA HB H 1.34 0.02 1 1198 124 124 ALA C C 176.0 0.3 1 1199 124 124 ALA CA C 52.4 0.3 1 1200 124 124 ALA CB C 18.9 0.3 1 1201 124 124 ALA N N 119.7 0.3 1 1202 125 125 LEU H H 8.20 0.02 1 1203 125 125 LEU HA H 5.55 0.02 1 1204 125 125 LEU HB2 H 2.51 0.02 2 1205 125 125 LEU HB3 H 1.57 0.02 2 1206 125 125 LEU HD1 H 0.77 0.02 1 1207 125 125 LEU HD2 H 0.73 0.02 1 1208 125 125 LEU HG H 2.03 0.02 1 1209 125 125 LEU C C 175.6 0.3 1 1210 125 125 LEU CA C 52.8 0.3 1 1211 125 125 LEU CB C 47.0 0.3 1 1212 125 125 LEU CD1 C 25.5 0.3 1 1213 125 125 LEU CD2 C 24.8 0.3 1 1214 125 125 LEU CG C 25.8 0.3 1 1215 125 125 LEU N N 117.9 0.3 1 1216 126 126 LYS H H 9.25 0.02 1 1217 126 126 LYS HA H 4.90 0.02 1 1218 126 126 LYS HB2 H 1.74 0.02 2 1219 126 126 LYS HB3 H 1.71 0.02 2 1220 126 126 LYS HD2 H 1.63 0.02 2 1221 126 126 LYS HD3 H 1.61 0.02 2 1222 126 126 LYS HE2 H 2.93 0.02 2 1223 126 126 LYS HE3 H 2.83 0.02 2 1224 126 126 LYS HG2 H 1.33 0.02 2 1225 126 126 LYS HG3 H 1.26 0.02 2 1226 126 126 LYS C C 175.5 0.3 1 1227 126 126 LYS CA C 55.0 0.3 1 1228 126 126 LYS CB C 35.9 0.3 1 1229 126 126 LYS CD C 29.8 0.3 1 1230 126 126 LYS CE C 42.8 0.3 1 1231 126 126 LYS CG C 24.6 0.3 1 1232 126 126 LYS N N 120.3 0.3 1 1233 127 127 PHE H H 8.06 0.02 1 1234 127 127 PHE HA H 4.51 0.02 1 1235 127 127 PHE HB2 H 2.30 0.02 2 1236 127 127 PHE HB3 H 1.79 0.02 2 1237 127 127 PHE HD1 H 7.10 0.02 1 1238 127 127 PHE C C 174.2 0.3 1 1239 127 127 PHE CA C 56.3 0.3 1 1240 127 127 PHE CB C 41.0 0.3 1 1241 127 127 PHE N N 126.4 0.3 1 1242 128 128 LYS H H 8.47 0.02 1 1243 128 128 LYS HA H 4.79 0.02 1 1244 128 128 LYS HB2 H 1.36 0.02 2 1245 128 128 LYS HB3 H 1.98 0.02 2 1246 128 128 LYS HD2 H 1.21 0.02 1 1247 128 128 LYS HG2 H 0.79 0.02 1 1248 128 128 LYS C C 173.0 0.3 1 1249 128 128 LYS CA C 52.4 0.3 1 1250 128 128 LYS CB C 33.0 0.3 1 1251 128 128 LYS N N 129.1 0.3 1 1252 129 129 PRO HA H 4.20 0.02 1 1253 129 129 PRO HB2 H 2.35 0.02 2 1254 129 129 PRO HB3 H 1.95 0.02 2 1255 129 129 PRO HD2 H 3.52 0.02 1 1256 129 129 PRO HG2 H 2.26 0.02 2 1257 129 129 PRO HG3 H 2.03 0.02 2 1258 129 129 PRO CA C 62.3 0.3 1 1259 129 129 PRO CB C 32.0 0.3 1 1260 129 129 PRO CD C 50.2 0.3 1 1261 129 129 PRO CG C 28.6 0.3 1 1262 130 130 SER H H 8.33 0.02 1 1263 130 130 SER HA H 4.28 0.02 1 1264 130 130 SER HB2 H 3.71 0.02 2 1265 130 130 SER HB3 H 3.63 0.02 2 1266 130 130 SER C C 174.0 0.3 1 1267 130 130 SER CA C 58.6 0.3 1 1268 130 130 SER CB C 63.5 0.3 1 1269 130 130 SER N N 118.2 0.3 1 1270 131 131 LYS H H 8.31 0.02 1 1271 131 131 LYS HA H 4.58 0.02 1 1272 131 131 LYS HB2 H 1.73 0.02 2 1273 131 131 LYS HB3 H 1.65 0.02 2 1274 131 131 LYS HD2 H 1.65 0.02 2 1275 131 131 LYS HD3 H 1.62 0.02 2 1276 131 131 LYS HE2 H 2.96 0.02 2 1277 131 131 LYS HE3 H 2.82 0.02 2 1278 131 131 LYS HG2 H 1.41 0.02 2 1279 131 131 LYS HG3 H 1.36 0.02 2 1280 131 131 LYS C C 174.1 0.3 1 1281 131 131 LYS CA C 54.0 0.3 1 1282 131 131 LYS CB C 32.6 0.3 1 1283 131 131 LYS CD C 28.9 0.3 1 1284 131 131 LYS CE C 41.4 0.3 1 1285 131 131 LYS CG C 24.4 0.3 1 1286 131 131 LYS N N 124.3 0.3 1 1287 132 132 PRO HA H 4.33 0.02 1 1288 132 132 PRO HB2 H 2.26 0.02 2 1289 132 132 PRO HB3 H 1.87 0.02 2 1290 132 132 PRO HD2 H 3.77 0.02 2 1291 132 132 PRO HD3 H 3.58 0.02 2 1292 132 132 PRO HG2 H 1.99 0.02 2 1293 132 132 PRO HG3 H 1.95 0.02 2 1294 132 132 PRO C C 176.7 0.3 1 1295 132 132 PRO CA C 63.0 0.3 1 1296 132 132 PRO CB C 31.9 0.3 1 1297 132 132 PRO CD C 50.8 0.3 1 1298 132 132 PRO CG C 27.3 0.3 1 1299 133 133 ALA H H 8.41 0.02 1 1300 133 133 ALA HA H 4.21 0.02 1 1301 133 133 ALA HB H 1.37 0.02 1 1302 133 133 ALA C C 177.7 0.3 1 1303 133 133 ALA CA C 52.4 0.3 1 1304 133 133 ALA CB C 19.1 0.3 1 1305 133 133 ALA N N 125.3 0.3 1 1306 134 134 ALA H H 8.23 0.02 1 1307 134 134 ALA HA H 4.24 0.02 1 1308 134 134 ALA HB H 1.37 0.02 1 1309 134 134 ALA C C 177.6 0.3 1 1310 134 134 ALA CA C 52.4 0.3 1 1311 134 134 ALA CB C 19.0 0.3 1 1312 134 134 ALA N N 123.9 0.3 1 1313 135 135 ALA H H 8.19 0.02 1 1314 135 135 ALA HA H 4.26 0.02 1 1315 135 135 ALA HB H 1.34 0.02 1 1316 135 135 ALA C C 177.7 0.3 1 1317 135 135 ALA CA C 52.4 0.3 1 1318 135 135 ALA CB C 19.0 0.3 1 1319 135 135 ALA N N 123.6 0.3 1 1320 136 136 LEU H H 8.08 0.02 1 1321 136 136 LEU HA H 4.23 0.02 1 1322 136 136 LEU HB2 H 1.56 0.02 2 1323 136 136 LEU HB3 H 1.48 0.02 2 1324 136 136 LEU HD1 H 0.86 0.02 1 1325 136 136 LEU HD2 H 0.80 0.02 1 1326 136 136 LEU HG H 1.57 0.02 1 1327 136 136 LEU C C 175.9 0.3 1 1328 136 136 LEU CA C 55.0 0.3 1 1329 136 136 LEU CB C 42.2 0.3 1 1330 136 136 LEU CD1 C 24.6 0.3 1 1331 136 136 LEU CD2 C 23.2 0.3 1 1332 136 136 LEU CG C 26.9 0.3 1 1333 136 136 LEU N N 121.7 0.3 1 1334 137 137 GLU H H 8.20 0.02 1 1335 137 137 GLU HA H 4.19 0.02 1 1336 137 137 GLU HB2 H 1.86 0.02 2 1337 137 137 GLU HB3 H 1.82 0.02 2 1338 137 137 GLU HG2 H 2.15 0.02 2 1339 137 137 GLU HG3 H 2.10 0.02 2 1340 137 137 GLU C C 175.8 0.3 1 1341 137 137 GLU CA C 56.3 0.3 1 1342 137 137 GLU CB C 30.0 0.3 1 1343 137 137 GLU CG C 35.9 0.3 1 1344 137 137 GLU N N 121.9 0.3 1 1345 138 138 HIS H H 8.33 0.02 1 1346 138 138 HIS HA H 4.59 0.02 1 1347 138 138 HIS HB2 H 3.12 0.02 2 1348 138 138 HIS HB3 H 3.02 0.02 2 1349 138 138 HIS C C 173.6 0.3 1 1350 138 138 HIS CA C 55.7 0.3 1 1351 138 138 HIS CB C 29.6 0.3 1 1352 138 138 HIS N N 120.6 0.3 1 1353 139 139 HIS H H 8.18 0.02 1 1354 139 139 HIS HA H 4.39 0.02 1 1355 139 139 HIS HB2 H 3.18 0.02 2 1356 139 139 HIS HB3 H 3.06 0.02 2 1357 139 139 HIS C C 179.0 0.3 1 1358 139 139 HIS CA C 57.0 0.3 1 1359 139 139 HIS CB C 29.9 0.3 1 1360 139 139 HIS N N 126.0 0.3 1 stop_ save_