data_16047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; human brain-type fatty acid binding protein (hb-FABP bound to elaidic acid ; _BMRB_accession_number 16047 _BMRB_flat_file_name bmr16047.str _Entry_type original _Submission_date 2008-12-01 _Accession_date 2008-12-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N and 13C assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oeemig Jesper S. . 2 Jorgensen Mathilde L. . 3 Hansen Mikka S. . 4 Petersen Evamaria I. . 5 Duroux Laurent P. . 6 Wimmer Reinhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 706 "13C chemical shifts" 394 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 update BMRB 'added PubMed ID' 2009-06-05 update BMRB 'completed entry citation' 2009-03-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16042 'human brain-type fatty acid binding protein (hb-FABP)' 16046 'human brain-type fatty acid binding protein (hb-FABP bound to docosahexaenoic acid (DHA))' 16048 'human brain-type fatty acid binding protein (hb-FABP bound to oleic acid (OLA))' 16049 'human brain-type fatty acid binding protein (hb-FABP bound to linoleic acid (LNA))' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and sidechain 1H, 13C and 15N resonance assignments of the human brain-type fatty acid binding protein (FABP7) in its apo form and the holo forms binding to DHA, oleic acid, linoleic acid and elaidic acid' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636954 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oeemig Jesper S. . 2 Jorgensen Mathilde L. . 3 Hansen Mikka S. . 4 Petersen Evamaria I. . 5 Duroux Laurent . . 6 Wimmer Reinhard . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 93 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ELA-hb-FABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hb-FABP $hb-FABP 'Elaidic acid' $ELA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hb-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hb-FABP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; VEAFCATWKLTNSQNFDEYM KALGVGFATRQVGNVTKPTV IISQEGDKVVIRTLSTFKNT EISFQLGEEFDETTADDRNC KSVVSLDGDKLVHIQKWDGK ETNFVREIKDGKMVMTLTFG DVVAVRHYEKA ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLU 3 ALA 4 PHE 5 CYS 6 ALA 7 THR 8 TRP 9 LYS 10 LEU 11 THR 12 ASN 13 SER 14 GLN 15 ASN 16 PHE 17 ASP 18 GLU 19 TYR 20 MET 21 LYS 22 ALA 23 LEU 24 GLY 25 VAL 26 GLY 27 PHE 28 ALA 29 THR 30 ARG 31 GLN 32 VAL 33 GLY 34 ASN 35 VAL 36 THR 37 LYS 38 PRO 39 THR 40 VAL 41 ILE 42 ILE 43 SER 44 GLN 45 GLU 46 GLY 47 ASP 48 LYS 49 VAL 50 VAL 51 ILE 52 ARG 53 THR 54 LEU 55 SER 56 THR 57 PHE 58 LYS 59 ASN 60 THR 61 GLU 62 ILE 63 SER 64 PHE 65 GLN 66 LEU 67 GLY 68 GLU 69 GLU 70 PHE 71 ASP 72 GLU 73 THR 74 THR 75 ALA 76 ASP 77 ASP 78 ARG 79 ASN 80 CYS 81 LYS 82 SER 83 VAL 84 VAL 85 SER 86 LEU 87 ASP 88 GLY 89 ASP 90 LYS 91 LEU 92 VAL 93 HIS 94 ILE 95 GLN 96 LYS 97 TRP 98 ASP 99 GLY 100 LYS 101 GLU 102 THR 103 ASN 104 PHE 105 VAL 106 ARG 107 GLU 108 ILE 109 LYS 110 ASP 111 GLY 112 LYS 113 MET 114 VAL 115 MET 116 THR 117 LEU 118 THR 119 PHE 120 GLY 121 ASP 122 VAL 123 VAL 124 ALA 125 VAL 126 ARG 127 HIS 128 TYR 129 GLU 130 LYS 131 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16042 hb-FABP 100.00 131 100.00 100.00 3.74e-90 BMRB 16046 hb-FABP 100.00 131 100.00 100.00 3.74e-90 BMRB 16048 hb-FABP 100.00 131 100.00 100.00 3.74e-90 BMRB 16049 hb-FABP 100.00 131 100.00 100.00 3.74e-90 PDB 1FDQ "Crystal Structure Of Human Brain Fatty Acid Binding Protein" 100.00 131 100.00 100.00 3.74e-90 PDB 1FE3 "Crystal Structure Of Human Brain Fatty Acid Binding Protein Oleic Acid" 100.00 131 100.00 100.00 3.74e-90 PDB 1JJX "Solution Structure Of Recombinant Human Brain-Type Fatty Acid Binding Protein" 100.00 131 100.00 100.00 3.74e-90 DBJ BAA23324 "fatty acid binding protein [Homo sapiens]" 100.00 132 99.24 100.00 2.10e-89 DBJ BAA23645 "B-FABP [Homo sapiens]" 100.00 132 100.00 100.00 3.50e-90 DBJ BAD92052 "Hypothetical protein DKFZp547J2313 variant [Homo sapiens]" 61.83 103 100.00 100.00 1.95e-50 DBJ BAE90445 "unnamed protein product [Macaca fascicularis]" 100.00 132 97.71 99.24 2.45e-88 DBJ BAF82525 "unnamed protein product [Homo sapiens]" 87.79 166 100.00 100.00 6.74e-78 EMBL CAA05773 "hB-FABP [Homo sapiens]" 100.00 132 100.00 100.00 3.50e-90 EMBL CAC21646 "hypothetical protein [Homo sapiens]" 87.79 166 100.00 100.00 6.74e-78 EMBL CAG33338 "FABP7 [Homo sapiens]" 100.00 132 99.24 100.00 7.85e-90 GB AAB87141 "fatty acid binding protein [Homo sapiens]" 100.00 132 100.00 100.00 3.50e-90 GB AAD00507 "mammary derived growth inhibitor related [Homo sapiens]" 100.00 132 100.00 100.00 3.50e-90 GB AAH12299 "Fatty acid binding protein 7, brain [Homo sapiens]" 100.00 132 100.00 100.00 3.50e-90 GB AAY17257 "brain-type fatty acid-binding protein [Sus scrofa]" 100.00 132 96.95 98.47 2.68e-87 GB ABM82363 "fatty acid binding protein 7, brain [synthetic construct]" 100.00 132 100.00 100.00 3.50e-90 REF NP_001020400 "fatty acid-binding protein, brain [Sus scrofa]" 100.00 132 96.95 98.47 2.68e-87 REF NP_001244643 "fatty acid-binding protein, brain [Macaca mulatta]" 100.00 132 97.71 99.24 2.45e-88 REF NP_001270567 "uncharacterized protein LOC101865805 [Macaca fascicularis]" 100.00 132 97.71 99.24 2.45e-88 REF NP_001437 "fatty acid-binding protein, brain [Homo sapiens]" 100.00 132 100.00 100.00 3.50e-90 REF XP_002746967 "PREDICTED: fatty acid-binding protein, brain [Callithrix jacchus]" 100.00 132 97.71 99.24 2.45e-88 SP O15540 "RecName: Full=Fatty acid-binding protein, brain; AltName: Full=Brain lipid-binding protein; Short=BLBP; AltName: Full=Brain-typ" 100.00 132 100.00 100.00 3.50e-90 stop_ save_ ############# # Ligands # ############# save_ELA _Saveframe_category ligand _Mol_type non-polymer _Name_common "ELA (9-OCTADECENOIC ACID)" _BMRB_code . _PDB_code ELA _Molecular_mass 282.461 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Oct 24 11:35:15 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? OXT OXT O . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? HXT HXT 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 CA C ? ? SING CA C3 ? ? SING CA HA1 ? ? SING CA HA2 ? ? DOUB C O ? ? SING C OXT ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? DOUB C9 C10 ? ? SING C9 H9 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING OXT HXT ? ? 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 $hb-FABP Human 9606 Eukaryota Metazoa Homo sapiens 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 $hb-FABP 'recombinant technology' . Escherichia coli BL21 pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hb-FABP 0.85 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' DSS 1 mM 'natural abundance' TRIS 10 mM 'natural abundance' $ELA 22 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.5.5 loop_ _Vendor _Address _Electronic_address CARA . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 7.4 0.05 pH pressure 1 . atm temperature 298.1 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HBHA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hb-FABP _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 VAL HA H 4.117 0.01 1 2 1 1 VAL HB H 2.177 0.01 1 3 1 1 VAL HG1 H 0.777 0.01 2 4 1 1 VAL HG2 H 0.867 0.01 2 5 1 1 VAL CA C 63.711 0.1 1 6 1 1 VAL CB C 32.014 0.1 1 7 1 1 VAL CG1 C 21.650 0.1 2 8 1 1 VAL CG2 C 22.248 0.1 2 9 2 2 GLU H H 9.379 0.01 1 10 2 2 GLU HA H 4.076 0.01 1 11 2 2 GLU HB2 H 1.990 0.01 2 12 2 2 GLU HB3 H 1.990 0.01 2 13 2 2 GLU HG2 H 2.350 0.01 2 14 2 2 GLU HG3 H 2.350 0.01 2 15 2 2 GLU CA C 61.087 0.1 1 16 2 2 GLU CB C 28.865 0.1 1 17 2 2 GLU CG C 36.784 0.1 1 18 2 2 GLU N N 122.578 0.1 1 19 3 3 ALA H H 7.937 0.01 1 20 3 3 ALA HA H 3.965 0.01 1 21 3 3 ALA HB H 1.132 0.01 1 22 3 3 ALA CA C 54.535 0.1 1 23 3 3 ALA CB C 18.679 0.1 1 24 3 3 ALA N N 121.651 0.1 1 25 4 4 PHE H H 7.914 0.01 1 26 4 4 PHE HA H 4.304 0.01 1 27 4 4 PHE HB2 H 2.949 0.01 2 28 4 4 PHE HB3 H 3.191 0.01 2 29 4 4 PHE CA C 59.592 0.1 1 30 4 4 PHE CB C 40.122 0.1 1 31 4 4 PHE N N 111.954 0.1 1 32 5 5 CYS H H 7.345 0.01 1 33 5 5 CYS HA H 4.449 0.01 1 34 5 5 CYS HB2 H 3.231 0.01 2 35 5 5 CYS HB3 H 2.644 0.01 2 36 5 5 CYS CA C 61.120 0.1 1 37 5 5 CYS CB C 26.671 0.1 1 38 5 5 CYS N N 117.351 0.1 1 39 6 6 ALA H H 8.322 0.01 1 40 6 6 ALA HA H 4.110 0.01 1 41 6 6 ALA HB H 0.577 0.01 1 42 6 6 ALA CA C 50.917 0.1 1 43 6 6 ALA CB C 19.601 0.1 1 44 6 6 ALA N N 130.110 0.1 1 45 7 7 THR H H 7.766 0.01 1 46 7 7 THR HA H 4.558 0.01 1 47 7 7 THR HB H 3.851 0.01 1 48 7 7 THR HG2 H 0.953 0.01 . 49 7 7 THR CA C 63.269 0.1 1 50 7 7 THR CB C 68.898 0.1 1 51 7 7 THR CG2 C 21.885 0.1 1 52 7 7 THR N N 116.166 0.1 1 53 8 8 TRP H H 9.608 0.01 1 54 8 8 TRP HA H 5.188 0.01 1 55 8 8 TRP HB2 H 3.120 0.01 2 56 8 8 TRP HB3 H 3.120 0.01 2 57 8 8 TRP HD1 H 6.980 0.01 1 58 8 8 TRP HE1 H 10.067 0.01 1 59 8 8 TRP CA C 55.312 0.1 1 60 8 8 TRP CB C 32.171 0.1 1 61 8 8 TRP N N 128.461 0.1 1 62 8 8 TRP NE1 N 129.905 0.1 1 63 9 9 LYS H H 9.697 0.01 1 64 9 9 LYS HA H 5.284 0.01 1 65 9 9 LYS HB2 H 1.740 0.01 2 66 9 9 LYS HB3 H 1.852 0.01 2 67 9 9 LYS HD2 H 1.620 0.01 2 68 9 9 LYS HD3 H 1.620 0.01 2 69 9 9 LYS HE2 H 2.850 0.01 2 70 9 9 LYS HE3 H 2.850 0.01 2 71 9 9 LYS HG2 H 1.480 0.01 2 72 9 9 LYS HG3 H 1.340 0.01 2 73 9 9 LYS CA C 54.680 0.1 1 74 9 9 LYS CB C 35.609 0.1 1 75 9 9 LYS CD C 29.547 0.1 1 76 9 9 LYS CE C 42.259 0.1 1 77 9 9 LYS CG C 25.008 0.1 1 78 9 9 LYS N N 121.749 0.1 1 79 10 10 LEU H H 7.682 0.01 1 80 10 10 LEU HA H 3.851 0.01 1 81 10 10 LEU HB2 H 1.200 0.01 2 82 10 10 LEU HB3 H 1.471 0.01 2 83 10 10 LEU HD1 H 0.743 0.01 2 84 10 10 LEU HD2 H 0.250 0.01 2 85 10 10 LEU HG H 1.234 0.01 1 86 10 10 LEU CA C 56.433 0.1 1 87 10 10 LEU CB C 42.915 0.1 1 88 10 10 LEU CD1 C 26.879 0.1 2 89 10 10 LEU CD2 C 23.879 0.1 2 90 10 10 LEU CG C 26.587 0.1 1 91 10 10 LEU N N 126.007 0.1 1 92 11 11 THR H H 9.449 0.01 1 93 11 11 THR HA H 4.471 0.01 1 94 11 11 THR HB H 4.091 0.01 1 95 11 11 THR HG2 H 1.108 0.01 . 96 11 11 THR CA C 61.948 0.1 1 97 11 11 THR CB C 69.851 0.1 1 98 11 11 THR CG2 C 22.442 0.1 1 99 11 11 THR N N 118.889 0.1 1 100 12 12 ASN H H 7.543 0.01 1 101 12 12 ASN HA H 4.776 0.01 1 102 12 12 ASN HB2 H 2.616 0.01 2 103 12 12 ASN HB3 H 2.482 0.01 2 104 12 12 ASN HD21 H 7.785 0.01 2 105 12 12 ASN HD22 H 7.213 0.01 2 106 12 12 ASN CA C 53.606 0.1 1 107 12 12 ASN CB C 41.878 0.1 1 108 12 12 ASN N N 119.167 0.1 1 109 12 12 ASN ND2 N 111.626 0.1 1 110 13 13 SER H H 8.261 0.01 1 111 13 13 SER HA H 4.966 0.01 1 112 13 13 SER HB2 H 3.334 0.01 2 113 13 13 SER HB3 H 3.629 0.01 2 114 13 13 SER CA C 57.394 0.1 1 115 13 13 SER CB C 64.851 0.1 1 116 13 13 SER N N 117.082 0.1 1 117 14 14 GLN H H 9.245 0.01 1 118 14 14 GLN HA H 4.717 0.01 1 119 14 14 GLN HB2 H 1.950 0.01 2 120 14 14 GLN HB3 H 2.104 0.01 2 121 14 14 GLN HE21 H 7.655 0.01 2 122 14 14 GLN HE22 H 6.885 0.01 2 123 14 14 GLN HG2 H 2.270 0.01 2 124 14 14 GLN HG3 H 2.270 0.01 2 125 14 14 GLN CA C 55.050 0.1 1 126 14 14 GLN CB C 32.066 0.1 1 127 14 14 GLN CG C 33.815 0.1 1 128 14 14 GLN N N 128.006 0.1 1 129 14 14 GLN NE2 N 112.636 0.1 1 130 15 15 ASN H H 9.325 0.01 1 131 15 15 ASN HA H 4.750 0.01 1 132 15 15 ASN HB2 H 2.652 0.01 2 133 15 15 ASN HB3 H 3.734 0.01 2 134 15 15 ASN HD21 H 7.383 0.01 2 135 15 15 ASN HD22 H 6.775 0.01 2 136 15 15 ASN CA C 54.058 0.1 1 137 15 15 ASN CB C 39.909 0.1 1 138 15 15 ASN N N 123.249 0.1 1 139 15 15 ASN ND2 N 115.278 0.1 1 140 16 16 PHE H H 8.642 0.01 1 141 16 16 PHE HA H 4.390 0.01 1 142 16 16 PHE HB2 H 2.844 0.01 2 143 16 16 PHE HB3 H 3.112 0.01 2 144 16 16 PHE CA C 59.923 0.1 1 145 16 16 PHE CB C 39.973 0.1 1 146 16 16 PHE N N 120.449 0.1 1 147 17 17 ASP H H 8.626 0.01 1 148 17 17 ASP HA H 4.213 0.01 1 149 17 17 ASP HB2 H 2.459 0.01 2 150 17 17 ASP HB3 H 2.807 0.01 2 151 17 17 ASP CA C 58.677 0.1 1 152 17 17 ASP CB C 41.962 0.1 1 153 17 17 ASP N N 120.399 0.1 1 154 18 18 GLU H H 8.162 0.01 1 155 18 18 GLU HA H 3.710 0.01 1 156 18 18 GLU HB2 H 1.980 0.01 2 157 18 18 GLU HB3 H 1.860 0.01 2 158 18 18 GLU HG2 H 2.402 0.01 2 159 18 18 GLU HG3 H 2.316 0.01 2 160 18 18 GLU CA C 59.613 0.1 1 161 18 18 GLU CB C 28.554 0.1 1 162 18 18 GLU CG C 37.050 0.1 1 163 18 18 GLU N N 118.615 0.1 1 164 19 19 TYR H H 7.553 0.01 1 165 19 19 TYR HA H 3.852 0.01 1 166 19 19 TYR HB2 H 2.956 0.01 2 167 19 19 TYR HB3 H 2.801 0.01 2 168 19 19 TYR CA C 62.695 0.1 1 169 19 19 TYR CB C 39.396 0.1 1 170 19 19 TYR N N 121.629 0.1 1 171 20 20 MET H H 8.161 0.01 1 172 20 20 MET HA H 3.178 0.01 1 173 20 20 MET HB2 H 2.058 0.01 2 174 20 20 MET HB3 H 1.162 0.01 2 175 20 20 MET HE H 2.040 0.01 . 176 20 20 MET HG2 H 1.583 0.01 2 177 20 20 MET HG3 H 1.349 0.01 2 178 20 20 MET CA C 60.236 0.1 1 179 20 20 MET CB C 34.584 0.1 1 180 20 20 MET CG C 32.545 0.1 1 181 20 20 MET N N 117.513 0.1 1 182 21 21 LYS H H 8.438 0.01 1 183 21 21 LYS HA H 3.647 0.01 1 184 21 21 LYS HB2 H 1.578 0.01 2 185 21 21 LYS HB3 H 1.750 0.01 2 186 21 21 LYS HD2 H 1.550 0.01 2 187 21 21 LYS HD3 H 1.550 0.01 2 188 21 21 LYS HE2 H 2.786 0.01 2 189 21 21 LYS HE3 H 2.786 0.01 2 190 21 21 LYS HG2 H 1.337 0.01 2 191 21 21 LYS HG3 H 1.105 0.01 2 192 21 21 LYS CA C 60.126 0.1 1 193 21 21 LYS CB C 32.595 0.1 1 194 21 21 LYS CD C 29.729 0.1 1 195 21 21 LYS CE C 41.842 0.1 1 196 21 21 LYS CG C 25.330 0.1 1 197 21 21 LYS N N 119.674 0.1 1 198 22 22 ALA H H 7.956 0.01 1 199 22 22 ALA HA H 3.965 0.01 1 200 22 22 ALA HB H 1.548 0.01 1 201 22 22 ALA CA C 54.819 0.1 1 202 22 22 ALA CB C 18.041 0.1 1 203 22 22 ALA N N 124.648 0.1 1 204 23 23 LEU H H 7.302 0.01 1 205 23 23 LEU HA H 3.252 0.01 1 206 23 23 LEU HB2 H 1.090 0.01 2 207 23 23 LEU HB3 H 1.060 0.01 2 208 23 23 LEU HD1 H 0.088 0.01 2 209 23 23 LEU HD2 H 0.097 0.01 2 210 23 23 LEU HG H 0.920 0.01 1 211 23 23 LEU CA C 55.576 0.1 1 212 23 23 LEU CB C 43.815 0.1 1 213 23 23 LEU CD1 C 23.744 0.1 2 214 23 23 LEU CD2 C 24.998 0.1 2 215 23 23 LEU CG C 26.653 0.1 1 216 23 23 LEU N N 116.984 0.1 1 217 24 24 GLY H H 7.491 0.01 1 218 24 24 GLY HA2 H 3.492 0.01 2 219 24 24 GLY HA3 H 4.047 0.01 2 220 24 24 GLY CA C 44.788 0.1 1 221 24 24 GLY N N 106.587 0.1 1 222 25 25 VAL H H 7.482 0.01 1 223 25 25 VAL HA H 3.574 0.01 1 224 25 25 VAL HB H 1.286 0.01 1 225 25 25 VAL HG1 H 0.648 0.01 2 226 25 25 VAL HG2 H 0.846 0.01 2 227 25 25 VAL CA C 63.255 0.1 1 228 25 25 VAL CB C 31.735 0.1 1 229 25 25 VAL CG1 C 22.587 0.1 2 230 25 25 VAL CG2 C 22.586 0.1 2 231 25 25 VAL N N 122.758 0.1 1 232 26 26 GLY H H 8.785 0.01 1 233 26 26 GLY HA2 H 3.935 0.01 2 234 26 26 GLY HA3 H 3.927 0.01 2 235 26 26 GLY CA C 45.418 0.1 1 236 26 26 GLY N N 116.430 0.1 1 237 27 27 PHE H H 8.545 0.01 1 238 27 27 PHE HA H 3.762 0.01 1 239 27 27 PHE HB2 H 3.162 0.01 2 240 27 27 PHE HB3 H 2.921 0.01 2 241 27 27 PHE CA C 62.817 0.1 1 242 27 27 PHE CB C 39.427 0.1 1 243 27 27 PHE N N 122.136 0.1 1 244 28 28 ALA H H 8.725 0.01 1 245 28 28 ALA HA H 3.867 0.01 1 246 28 28 ALA HB H 1.345 0.01 1 247 28 28 ALA CA C 55.352 0.1 1 248 28 28 ALA CB C 17.766 0.1 1 249 28 28 ALA N N 121.449 0.1 1 250 29 29 THR H H 7.515 0.01 1 251 29 29 THR HA H 3.567 0.01 1 252 29 29 THR HB H 3.822 0.01 1 253 29 29 THR HG2 H 0.786 0.01 . 254 29 29 THR CA C 65.876 0.1 1 255 29 29 THR CB C 67.626 0.1 1 256 29 29 THR CG2 C 22.671 0.1 1 257 29 29 THR N N 116.449 0.1 1 258 30 30 ARG H H 8.387 0.01 1 259 30 30 ARG HA H 3.795 0.01 1 260 30 30 ARG HB2 H 1.590 0.01 2 261 30 30 ARG HB3 H 1.585 0.01 2 262 30 30 ARG HD2 H 2.637 0.01 2 263 30 30 ARG HD3 H 3.035 0.01 2 264 30 30 ARG HG2 H 1.209 0.01 2 265 30 30 ARG HG3 H 1.598 0.01 2 266 30 30 ARG CA C 59.681 0.1 1 267 30 30 ARG CB C 29.767 0.1 1 268 30 30 ARG CD C 44.426 0.1 1 269 30 30 ARG CG C 27.400 0.1 1 270 30 30 ARG N N 123.934 0.1 1 271 31 31 GLN H H 7.640 0.01 1 272 31 31 GLN HA H 3.747 0.01 1 273 31 31 GLN HB2 H 1.803 0.01 2 274 31 31 GLN HB3 H 1.810 0.01 2 275 31 31 GLN HE21 H 6.901 0.01 2 276 31 31 GLN HE22 H 6.839 0.01 2 277 31 31 GLN HG2 H 1.910 0.01 2 278 31 31 GLN HG3 H 1.910 0.01 2 279 31 31 GLN CA C 58.842 0.1 1 280 31 31 GLN CB C 28.127 0.1 1 281 31 31 GLN CG C 33.791 0.1 1 282 31 31 GLN N N 116.754 0.1 1 283 31 31 GLN NE2 N 114.026 0.1 1 284 32 32 VAL H H 6.710 0.01 1 285 32 32 VAL HA H 3.582 0.01 1 286 32 32 VAL HB H 1.578 0.01 1 287 32 32 VAL HG1 H 0.316 0.01 2 288 32 32 VAL HG2 H 0.639 0.01 2 289 32 32 VAL CA C 64.980 0.1 1 290 32 32 VAL CB C 31.618 0.1 1 291 32 32 VAL CG1 C 20.832 0.1 2 292 32 32 VAL CG2 C 21.011 0.1 2 293 32 32 VAL N N 117.538 0.1 1 294 33 33 GLY H H 8.819 0.01 1 295 33 33 GLY HA2 H 3.439 0.01 2 296 33 33 GLY HA3 H 3.570 0.01 2 297 33 33 GLY CA C 47.422 0.1 1 298 33 33 GLY N N 111.696 0.1 1 299 34 34 ASN H H 8.155 0.01 1 300 34 34 ASN HA H 4.738 0.01 1 301 34 34 ASN HB2 H 2.689 0.01 2 302 34 34 ASN HB3 H 2.600 0.01 2 303 34 34 ASN HD21 H 7.424 0.01 2 304 34 34 ASN HD22 H 6.812 0.01 2 305 34 34 ASN CA C 55.576 0.1 1 306 34 34 ASN CB C 39.455 0.1 1 307 34 34 ASN N N 117.761 0.1 1 308 34 34 ASN ND2 N 113.431 0.1 1 309 35 35 VAL H H 7.158 0.01 1 310 35 35 VAL HA H 4.440 0.01 1 311 35 35 VAL HB H 2.210 0.01 1 312 35 35 VAL HG1 H 0.893 0.01 2 313 35 35 VAL HG2 H 0.856 0.01 2 314 35 35 VAL CA C 61.881 0.1 1 315 35 35 VAL CB C 33.246 0.1 1 316 35 35 VAL CG1 C 19.560 0.1 2 317 35 35 VAL CG2 C 21.081 0.1 2 318 35 35 VAL N N 112.617 0.1 1 319 36 36 THR H H 7.344 0.01 1 320 36 36 THR HA H 4.133 0.01 1 321 36 36 THR HB H 3.937 0.01 1 322 36 36 THR HG2 H 1.160 0.01 . 323 36 36 THR CA C 63.814 0.1 1 324 36 36 THR CB C 69.460 0.1 1 325 36 36 THR CG2 C 21.648 0.1 1 326 36 36 THR N N 118.507 0.1 1 327 38 38 PRO HA H 4.740 0.01 1 328 38 38 PRO HB2 H 1.803 0.01 2 329 38 38 PRO HB3 H 2.028 0.01 2 330 38 38 PRO HD2 H 3.673 0.01 2 331 38 38 PRO HD3 H 3.588 0.01 2 332 38 38 PRO HG2 H 1.887 0.01 2 333 38 38 PRO HG3 H 1.609 0.01 2 334 38 38 PRO CA C 62.741 0.1 1 335 38 38 PRO CB C 33.460 0.1 1 336 38 38 PRO CD C 51.486 0.1 1 337 38 38 PRO CG C 27.346 0.1 1 338 39 39 THR H H 8.486 0.01 1 339 39 39 THR HA H 5.181 0.01 1 340 39 39 THR HB H 3.957 0.01 1 341 39 39 THR HG2 H 1.124 0.01 . 342 39 39 THR CA C 62.014 0.1 1 343 39 39 THR CB C 70.957 0.1 1 344 39 39 THR CG2 C 21.656 0.1 1 345 39 39 THR N N 118.274 0.1 1 346 40 40 VAL H H 9.705 0.01 1 347 40 40 VAL HA H 4.933 0.01 1 348 40 40 VAL HB H 1.668 0.01 1 349 40 40 VAL HG1 H 0.640 0.01 2 350 40 40 VAL HG2 H 0.790 0.01 2 351 40 40 VAL CA C 61.095 0.1 1 352 40 40 VAL CB C 34.857 0.1 1 353 40 40 VAL CG1 C 20.854 0.1 2 354 40 40 VAL CG2 C 21.414 0.1 2 355 40 40 VAL N N 129.501 0.1 1 356 41 41 ILE H H 9.792 0.01 1 357 41 41 ILE HA H 5.001 0.01 1 358 41 41 ILE HB H 1.638 0.01 1 359 41 41 ILE HD1 H 0.767 0.01 1 360 41 41 ILE HG12 H 1.146 0.01 2 361 41 41 ILE HG13 H 1.452 0.01 2 362 41 41 ILE HG2 H 0.738 0.01 1 363 41 41 ILE CA C 61.240 0.1 1 364 41 41 ILE CB C 40.350 0.1 1 365 41 41 ILE CD1 C 14.785 0.1 1 366 41 41 ILE CG1 C 27.929 0.1 1 367 41 41 ILE CG2 C 18.156 0.1 1 368 41 41 ILE N N 128.935 0.1 1 369 42 42 ILE H H 8.263 0.01 1 370 42 42 ILE HA H 5.201 0.01 1 371 42 42 ILE HB H 2.477 0.01 1 372 42 42 ILE HD1 H 0.697 0.01 1 373 42 42 ILE HG12 H 0.990 0.01 2 374 42 42 ILE HG13 H 0.962 0.01 2 375 42 42 ILE HG2 H 0.694 0.01 1 376 42 42 ILE CA C 60.637 0.1 1 377 42 42 ILE CB C 38.160 0.1 1 378 42 42 ILE CD1 C 12.323 0.1 1 379 42 42 ILE CG1 C 28.773 0.1 1 380 42 42 ILE CG2 C 15.512 0.1 1 381 42 42 ILE N N 130.911 0.1 1 382 43 43 SER H H 9.170 0.01 1 383 43 43 SER HA H 4.693 0.01 1 384 43 43 SER HB2 H 3.695 0.01 2 385 43 43 SER HB3 H 3.544 0.01 2 386 43 43 SER CA C 57.008 0.1 1 387 43 43 SER CB C 66.015 0.1 1 388 43 43 SER N N 122.690 0.1 1 389 44 44 GLN H H 8.399 0.01 1 390 44 44 GLN HA H 4.858 0.01 1 391 44 44 GLN HB2 H 1.901 0.01 2 392 44 44 GLN HB3 H 1.765 0.01 2 393 44 44 GLN HE21 H 6.745 0.01 2 394 44 44 GLN HE22 H 7.337 0.01 2 395 44 44 GLN HG2 H 2.009 0.01 2 396 44 44 GLN HG3 H 2.190 0.01 2 397 44 44 GLN CA C 54.905 0.1 1 398 44 44 GLN CB C 31.849 0.1 1 399 44 44 GLN CG C 35.013 0.1 1 400 44 44 GLN N N 118.706 0.1 1 401 44 44 GLN NE2 N 111.016 0.1 1 402 45 45 GLU H H 8.426 0.01 1 403 45 45 GLU HA H 4.387 0.01 1 404 45 45 GLU HB2 H 1.517 0.01 2 405 45 45 GLU HB3 H 1.693 0.01 2 406 45 45 GLU HG2 H 1.942 0.01 2 407 45 45 GLU HG3 H 1.938 0.01 2 408 45 45 GLU CA C 54.642 0.1 1 409 45 45 GLU CB C 30.660 0.1 1 410 45 45 GLU CG C 35.702 0.1 1 411 45 45 GLU N N 126.405 0.1 1 412 46 46 GLY H H 8.879 0.01 1 413 46 46 GLY HA2 H 3.522 0.01 2 414 46 46 GLY HA3 H 3.852 0.01 2 415 46 46 GLY CA C 47.192 0.1 1 416 46 46 GLY N N 117.792 0.1 1 417 47 47 ASP H H 8.649 0.01 1 418 47 47 ASP HA H 4.498 0.01 1 419 47 47 ASP HB2 H 2.636 0.01 2 420 47 47 ASP HB3 H 2.640 0.01 2 421 47 47 ASP CA C 54.197 0.1 1 422 47 47 ASP CB C 40.659 0.1 1 423 47 47 ASP N N 127.367 0.1 1 424 48 48 LYS H H 7.688 0.01 1 425 48 48 LYS HA H 4.446 0.01 1 426 48 48 LYS HB2 H 1.356 0.01 2 427 48 48 LYS HB3 H 1.536 0.01 2 428 48 48 LYS HD2 H 1.300 0.01 2 429 48 48 LYS HD3 H 1.270 0.01 2 430 48 48 LYS HE2 H 2.750 0.01 2 431 48 48 LYS HE3 H 2.750 0.01 2 432 48 48 LYS HG2 H 1.488 0.01 2 433 48 48 LYS HG3 H 0.993 0.01 2 434 48 48 LYS CA C 54.649 0.1 1 435 48 48 LYS CB C 34.427 0.1 1 436 48 48 LYS CD C 28.894 0.1 1 437 48 48 LYS CE C 41.969 0.1 1 438 48 48 LYS CG C 25.037 0.1 1 439 48 48 LYS N N 119.289 0.1 1 440 49 49 VAL H H 8.491 0.01 1 441 49 49 VAL HA H 4.092 0.01 1 442 49 49 VAL HB H 0.780 0.01 1 443 49 49 VAL HG1 H 0.439 0.01 2 444 49 49 VAL HG2 H 0.579 0.01 2 445 49 49 VAL CA C 61.070 0.1 1 446 49 49 VAL CB C 32.064 0.1 1 447 49 49 VAL CG1 C 21.429 0.1 2 448 49 49 VAL CG2 C 21.867 0.1 2 449 49 49 VAL N N 125.744 0.1 1 450 50 50 VAL H H 8.493 0.01 1 451 50 50 VAL HA H 4.562 0.01 1 452 50 50 VAL HB H 1.710 0.01 1 453 50 50 VAL HG1 H 0.648 0.01 2 454 50 50 VAL HG2 H 0.517 0.01 2 455 50 50 VAL CA C 60.219 0.1 1 456 50 50 VAL CB C 33.890 0.1 1 457 50 50 VAL CG1 C 21.165 0.1 2 458 50 50 VAL CG2 C 20.800 0.1 2 459 50 50 VAL N N 125.735 0.1 1 460 51 51 ILE H H 8.561 0.01 1 461 51 51 ILE HA H 4.767 0.01 1 462 51 51 ILE HB H 1.711 0.01 1 463 51 51 ILE HD1 H 0.715 0.01 1 464 51 51 ILE HG12 H 0.934 0.01 2 465 51 51 ILE HG13 H 0.529 0.01 2 466 51 51 ILE HG2 H 0.528 0.01 1 467 51 51 ILE CA C 61.430 0.1 1 468 51 51 ILE CB C 39.217 0.1 1 469 51 51 ILE CD1 C 12.276 0.1 1 470 51 51 ILE CG1 C 26.946 0.1 1 471 51 51 ILE CG2 C 16.034 0.1 1 472 51 51 ILE N N 123.398 0.1 1 473 52 52 ARG H H 9.380 0.01 1 474 52 52 ARG HA H 5.053 0.01 1 475 52 52 ARG HB2 H 1.743 0.01 2 476 52 52 ARG HB3 H 1.622 0.01 2 477 52 52 ARG HD2 H 3.050 0.01 2 478 52 52 ARG HD3 H 3.050 0.01 2 479 52 52 ARG HE H 7.210 0.01 1 480 52 52 ARG HG2 H 1.642 0.01 2 481 52 52 ARG HG3 H 1.394 0.01 2 482 52 52 ARG CA C 54.935 0.1 1 483 52 52 ARG CB C 32.708 0.1 1 484 52 52 ARG CD C 43.628 0.1 1 485 52 52 ARG CG C 28.572 0.1 1 486 52 52 ARG N N 133.239 0.1 1 487 52 52 ARG NE N 86.132 0.1 1 488 53 53 THR H H 8.941 0.01 1 489 53 53 THR HA H 5.067 0.01 1 490 53 53 THR HB H 4.273 0.01 1 491 53 53 THR HG2 H 1.020 0.01 . 492 53 53 THR CA C 62.155 0.1 1 493 53 53 THR CB C 69.023 0.1 1 494 53 53 THR CG2 C 21.615 0.1 1 495 53 53 THR N N 122.177 0.1 1 496 54 54 LEU H H 9.617 0.01 1 497 54 54 LEU HA H 5.359 0.01 1 498 54 54 LEU HB2 H 1.660 0.01 2 499 54 54 LEU HB3 H 1.457 0.01 2 500 54 54 LEU HD1 H 0.712 0.01 2 501 54 54 LEU HD2 H 0.749 0.01 2 502 54 54 LEU HG H 1.460 0.01 1 503 54 54 LEU CA C 53.327 0.1 1 504 54 54 LEU CB C 43.667 0.1 1 505 54 54 LEU CD1 C 23.606 0.1 2 506 54 54 LEU CD2 C 25.632 0.1 2 507 54 54 LEU CG C 27.439 0.1 1 508 54 54 LEU N N 127.365 0.1 1 509 55 55 SER H H 8.469 0.01 1 510 55 55 SER HA H 4.870 0.01 1 511 55 55 SER HB2 H 3.872 0.01 2 512 55 55 SER HB3 H 4.050 0.01 2 513 55 55 SER CA C 58.206 0.1 1 514 55 55 SER CB C 67.961 0.1 1 515 55 55 SER N N 115.937 0.1 1 516 56 56 THR HA H 3.987 0.01 1 517 56 56 THR HB H 4.212 0.01 1 518 56 56 THR HG2 H 1.175 0.01 . 519 56 56 THR CA C 63.866 0.1 1 520 56 56 THR CB C 68.808 0.1 1 521 56 56 THR CG2 C 22.279 0.1 1 522 57 57 PHE H H 7.542 0.01 1 523 57 57 PHE HA H 4.610 0.01 1 524 57 57 PHE HB2 H 2.680 0.01 2 525 57 57 PHE HB3 H 3.109 0.01 2 526 57 57 PHE CA C 58.336 0.1 1 527 57 57 PHE CB C 40.766 0.1 1 528 57 57 PHE N N 121.178 0.1 1 529 58 58 LYS H H 6.787 0.01 1 530 58 58 LYS HA H 4.107 0.01 1 531 58 58 LYS HB2 H 1.187 0.01 2 532 58 58 LYS HB3 H 1.323 0.01 2 533 58 58 LYS HD2 H 1.440 0.01 2 534 58 58 LYS HD3 H 1.440 0.01 2 535 58 58 LYS HE2 H 2.610 0.01 2 536 58 58 LYS HE3 H 2.610 0.01 2 537 58 58 LYS HG2 H 0.880 0.01 2 538 58 58 LYS HG3 H 0.703 0.01 2 539 58 58 LYS CA C 55.688 0.1 1 540 58 58 LYS CB C 36.376 0.1 1 541 58 58 LYS CD C 29.374 0.1 1 542 58 58 LYS CE C 41.616 0.1 1 543 58 58 LYS CG C 24.317 0.1 1 544 58 58 LYS N N 116.441 0.1 1 545 59 59 ASN H H 8.312 0.01 1 546 59 59 ASN HA H 5.905 0.01 1 547 59 59 ASN HB2 H 2.574 0.01 2 548 59 59 ASN HB3 H 2.815 0.01 2 549 59 59 ASN HD21 H 7.376 0.01 2 550 59 59 ASN HD22 H 6.436 0.01 2 551 59 59 ASN CA C 51.240 0.1 1 552 59 59 ASN CB C 40.229 0.1 1 553 59 59 ASN N N 121.626 0.1 1 554 59 59 ASN ND2 N 111.661 0.1 1 555 60 60 THR H H 9.424 0.01 1 556 60 60 THR HA H 4.761 0.01 1 557 60 60 THR HB H 4.330 0.01 1 558 60 60 THR HG2 H 0.905 0.01 . 559 60 60 THR CA C 60.162 0.1 1 560 60 60 THR CB C 72.676 0.1 1 561 60 60 THR CG2 C 20.341 0.1 1 562 60 60 THR N N 112.771 0.1 1 563 61 61 GLU H H 8.575 0.01 1 564 61 61 GLU HA H 5.032 0.01 1 565 61 61 GLU HB2 H 1.821 0.01 2 566 61 61 GLU HB3 H 1.972 0.01 2 567 61 61 GLU HG2 H 1.814 0.01 2 568 61 61 GLU HG3 H 1.809 0.01 2 569 61 61 GLU CA C 56.452 0.1 1 570 61 61 GLU CB C 33.246 0.1 1 571 61 61 GLU CG C 37.018 0.1 1 572 61 61 GLU N N 123.309 0.1 1 573 62 62 ILE H H 8.271 0.01 1 574 62 62 ILE HA H 4.786 0.01 1 575 62 62 ILE HB H 1.778 0.01 1 576 62 62 ILE HD1 H 0.839 0.01 1 577 62 62 ILE HG12 H 1.588 0.01 2 578 62 62 ILE HG13 H 1.588 0.01 2 579 62 62 ILE HG2 H 1.177 0.01 1 580 62 62 ILE CA C 59.767 0.1 1 581 62 62 ILE CB C 42.429 0.1 1 582 62 62 ILE CD1 C 14.185 0.1 1 583 62 62 ILE CG1 C 25.855 0.1 1 584 62 62 ILE CG2 C 19.393 0.1 1 585 62 62 ILE N N 119.938 0.1 1 586 63 63 SER H H 8.011 0.01 1 587 63 63 SER HA H 5.182 0.01 1 588 63 63 SER HB2 H 3.380 0.01 2 589 63 63 SER HB3 H 3.490 0.01 2 590 63 63 SER CA C 56.064 0.1 1 591 63 63 SER CB C 65.263 0.1 1 592 63 63 SER N N 116.056 0.1 1 593 64 64 PHE H H 8.001 0.01 1 594 64 64 PHE HA H 4.600 0.01 1 595 64 64 PHE HB2 H 2.680 0.01 2 596 64 64 PHE HB3 H 1.631 0.01 2 597 64 64 PHE CA C 55.578 0.1 1 598 64 64 PHE CB C 40.015 0.1 1 599 64 64 PHE N N 120.249 0.1 1 600 65 65 GLN H H 8.755 0.01 1 601 65 65 GLN HA H 4.711 0.01 1 602 65 65 GLN HB2 H 1.801 0.01 2 603 65 65 GLN HB3 H 1.992 0.01 2 604 65 65 GLN HE21 H 7.551 0.01 2 605 65 65 GLN HE22 H 6.787 0.01 2 606 65 65 GLN HG2 H 2.303 0.01 2 607 65 65 GLN HG3 H 2.251 0.01 2 608 65 65 GLN CA C 53.971 0.1 1 609 65 65 GLN CB C 30.611 0.1 1 610 65 65 GLN CG C 34.787 0.1 1 611 65 65 GLN N N 118.323 0.1 1 612 65 65 GLN NE2 N 112.262 0.1 1 613 66 66 LEU H H 9.126 0.01 1 614 66 66 LEU HA H 4.380 0.01 1 615 66 66 LEU HB2 H 1.551 0.01 2 616 66 66 LEU HB3 H 1.756 0.01 2 617 66 66 LEU HD1 H 0.867 0.01 2 618 66 66 LEU HD2 H 0.702 0.01 2 619 66 66 LEU HG H 1.735 0.01 1 620 66 66 LEU CA C 56.561 0.1 1 621 66 66 LEU CB C 40.788 0.1 1 622 66 66 LEU CD1 C 26.144 0.1 2 623 66 66 LEU CD2 C 23.742 0.1 2 624 66 66 LEU CG C 27.213 0.1 1 625 66 66 LEU N N 127.263 0.1 1 626 67 67 GLY H H 9.421 0.01 1 627 67 67 GLY HA2 H 3.386 0.01 2 628 67 67 GLY HA3 H 4.179 0.01 2 629 67 67 GLY CA C 45.790 0.1 1 630 67 67 GLY N N 110.687 0.1 1 631 68 68 GLU H H 7.664 0.01 1 632 68 68 GLU HA H 4.680 0.01 1 633 68 68 GLU HB2 H 1.942 0.01 2 634 68 68 GLU HB3 H 2.183 0.01 2 635 68 68 GLU HG2 H 2.180 0.01 2 636 68 68 GLU HG3 H 2.180 0.01 2 637 68 68 GLU CA C 54.904 0.1 1 638 68 68 GLU CB C 31.526 0.1 1 639 68 68 GLU CG C 35.743 0.1 1 640 68 68 GLU N N 121.126 0.1 1 641 69 69 GLU H H 8.871 0.01 1 642 69 69 GLU HA H 4.942 0.01 1 643 69 69 GLU HB2 H 1.890 0.01 2 644 69 69 GLU HB3 H 1.890 0.01 2 645 69 69 GLU HG2 H 2.028 0.01 2 646 69 69 GLU HG3 H 2.031 0.01 2 647 69 69 GLU CA C 56.818 0.1 1 648 69 69 GLU CB C 31.212 0.1 1 649 69 69 GLU CG C 37.729 0.1 1 650 69 69 GLU N N 131.211 0.1 1 651 70 70 PHE H H 9.339 0.01 1 652 70 70 PHE HA H 5.102 0.01 1 653 70 70 PHE HB2 H 3.206 0.01 2 654 70 70 PHE HB3 H 3.196 0.01 2 655 70 70 PHE CA C 55.502 0.1 1 656 70 70 PHE CB C 42.051 0.1 1 657 70 70 PHE N N 124.097 0.1 1 658 71 71 ASP H H 8.415 0.01 1 659 71 71 ASP HA H 5.112 0.01 1 660 71 71 ASP HB2 H 2.564 0.01 2 661 71 71 ASP HB3 H 2.644 0.01 2 662 71 71 ASP CA C 54.307 0.1 1 663 71 71 ASP CB C 41.758 0.1 1 664 71 71 ASP N N 120.549 0.1 1 665 72 72 GLU H H 8.614 0.01 1 666 72 72 GLU HA H 4.661 0.01 1 667 72 72 GLU HB2 H 1.740 0.01 2 668 72 72 GLU HB3 H 1.740 0.01 2 669 72 72 GLU HG2 H 2.215 0.01 2 670 72 72 GLU HG3 H 2.215 0.01 2 671 72 72 GLU CA C 54.889 0.1 1 672 72 72 GLU CB C 33.848 0.1 1 673 72 72 GLU CG C 35.775 0.1 1 674 72 72 GLU N N 126.550 0.1 1 675 73 73 THR H H 8.907 0.01 1 676 73 73 THR HA H 5.333 0.01 1 677 73 73 THR HB H 3.918 0.01 1 678 73 73 THR HG2 H 1.126 0.01 . 679 73 73 THR CA C 61.644 0.1 1 680 73 73 THR CB C 69.325 0.1 1 681 73 73 THR CG2 C 21.613 0.1 1 682 73 73 THR N N 126.405 0.1 1 683 74 74 THR H H 8.801 0.01 1 684 74 74 THR HA H 4.340 0.01 1 685 74 74 THR HB H 4.249 0.01 1 686 74 74 THR HG1 H 5.960 0.01 1 687 74 74 THR HG2 H 0.887 0.01 . 688 74 74 THR CA C 61.932 0.1 1 689 74 74 THR CB C 71.172 0.1 1 690 74 74 THR CG2 C 23.771 0.1 1 691 74 74 THR N N 119.351 0.1 1 692 75 75 ALA H H 9.442 0.01 1 693 75 75 ALA HA H 3.798 0.01 1 694 75 75 ALA HB H 1.308 0.01 1 695 75 75 ALA CA C 54.680 0.1 1 696 75 75 ALA CB C 18.601 0.1 1 697 75 75 ALA N N 123.009 0.1 1 698 76 76 ASP H H 9.062 0.01 1 699 76 76 ASP HA H 4.481 0.01 1 700 76 76 ASP HB2 H 2.704 0.01 2 701 76 76 ASP HB3 H 2.042 0.01 2 702 76 76 ASP CA C 52.697 0.1 1 703 76 76 ASP CB C 38.511 0.1 1 704 76 76 ASP N N 110.779 0.1 1 705 77 77 ASP H H 7.889 0.01 1 706 77 77 ASP HA H 3.913 0.01 1 707 77 77 ASP HB2 H 2.630 0.01 2 708 77 77 ASP HB3 H 2.734 0.01 2 709 77 77 ASP CA C 56.148 0.1 1 710 77 77 ASP CB C 38.523 0.1 1 711 77 77 ASP N N 115.610 0.1 1 712 78 78 ARG H H 7.304 0.01 1 713 78 78 ARG HA H 4.099 0.01 1 714 78 78 ARG HB2 H 1.139 0.01 2 715 78 78 ARG HB3 H 0.487 0.01 2 716 78 78 ARG HD2 H 2.303 0.01 2 717 78 78 ARG HD3 H 0.199 0.01 2 718 78 78 ARG HG2 H 0.878 0.01 2 719 78 78 ARG HG3 H 0.730 0.01 2 720 78 78 ARG CA C 55.615 0.1 1 721 78 78 ARG CB C 30.882 0.1 1 722 78 78 ARG CD C 42.540 0.1 1 723 78 78 ARG N N 117.149 0.1 1 724 79 79 ASN H H 8.599 0.01 1 725 79 79 ASN HA H 5.152 0.01 1 726 79 79 ASN HB2 H 2.674 0.01 2 727 79 79 ASN HB3 H 2.690 0.01 2 728 79 79 ASN HD21 H 7.532 0.01 2 729 79 79 ASN HD22 H 6.918 0.01 2 730 79 79 ASN CA C 52.882 0.1 1 731 79 79 ASN CB C 39.047 0.1 1 732 79 79 ASN N N 122.518 0.1 1 733 79 79 ASN ND2 N 113.954 0.1 1 734 80 80 CYS H H 9.114 0.01 1 735 80 80 CYS HA H 5.132 0.01 1 736 80 80 CYS HB2 H 2.724 0.01 2 737 80 80 CYS HB3 H 2.524 0.01 2 738 80 80 CYS CA C 57.311 0.1 1 739 80 80 CYS CB C 31.634 0.1 1 740 80 80 CYS N N 121.346 0.1 1 741 81 81 LYS H H 8.935 0.01 1 742 81 81 LYS HA H 4.811 0.01 1 743 81 81 LYS HB2 H 1.512 0.01 2 744 81 81 LYS HB3 H 1.760 0.01 2 745 81 81 LYS HD2 H 1.530 0.01 2 746 81 81 LYS HD3 H 1.530 0.01 2 747 81 81 LYS HE2 H 2.827 0.01 2 748 81 81 LYS HE3 H 2.841 0.01 2 749 81 81 LYS HG2 H 1.402 0.01 2 750 81 81 LYS HG3 H 1.330 0.01 2 751 81 81 LYS CA C 54.680 0.1 1 752 81 81 LYS CB C 33.298 0.1 1 753 81 81 LYS CD C 28.435 0.1 1 754 81 81 LYS CE C 42.073 0.1 1 755 81 81 LYS CG C 24.222 0.1 1 756 81 81 LYS N N 123.997 0.1 1 757 82 82 SER H H 8.963 0.01 1 758 82 82 SER HA H 5.684 0.01 1 759 82 82 SER HB2 H 2.012 0.01 2 760 82 82 SER HB3 H 3.106 0.01 2 761 82 82 SER CA C 56.721 0.1 1 762 82 82 SER CB C 67.519 0.1 1 763 82 82 SER N N 125.003 0.1 1 764 83 83 VAL H H 8.125 0.01 1 765 83 83 VAL HA H 4.070 0.01 1 766 83 83 VAL HB H 1.800 0.01 1 767 83 83 VAL HG1 H 0.694 0.01 2 768 83 83 VAL HG2 H 0.720 0.01 2 769 83 83 VAL CA C 61.693 0.1 1 770 83 83 VAL CB C 35.457 0.1 1 771 83 83 VAL CG1 C 20.321 0.1 2 772 83 83 VAL CG2 C 21.112 0.1 2 773 83 83 VAL N N 117.949 0.1 1 774 84 84 VAL H H 9.677 0.01 1 775 84 84 VAL HA H 5.182 0.01 1 776 84 84 VAL HB H 0.940 0.01 1 777 84 84 VAL HG1 H -0.477 0.01 2 778 84 84 VAL HG2 H 0.368 0.01 2 779 84 84 VAL CA C 59.923 0.1 1 780 84 84 VAL CB C 32.171 0.1 1 781 84 84 VAL CG1 C 18.826 0.1 2 782 84 84 VAL CG2 C 21.734 0.1 2 783 84 84 VAL N N 131.407 0.1 1 784 85 85 SER H H 9.053 0.01 1 785 85 85 SER HA H 4.671 0.01 1 786 85 85 SER HB2 H 3.597 0.01 2 787 85 85 SER HB3 H 3.620 0.01 2 788 85 85 SER CA C 56.721 0.1 1 789 85 85 SER CB C 66.015 0.1 1 790 85 85 SER N N 121.246 0.1 1 791 86 86 LEU H H 8.691 0.01 1 792 86 86 LEU HA H 4.992 0.01 1 793 86 86 LEU HB2 H 1.327 0.01 2 794 86 86 LEU HB3 H 1.671 0.01 2 795 86 86 LEU HD1 H 0.749 0.01 2 796 86 86 LEU HD2 H 0.749 0.01 2 797 86 86 LEU HG H 1.424 0.01 1 798 86 86 LEU CA C 54.015 0.1 1 799 86 86 LEU CB C 43.638 0.1 1 800 86 86 LEU CD1 C 25.125 0.1 2 801 86 86 LEU CD2 C 25.325 0.1 2 802 86 86 LEU CG C 27.279 0.1 1 803 86 86 LEU N N 123.512 0.1 1 804 87 87 ASP H H 8.938 0.01 1 805 87 87 ASP HA H 4.721 0.01 1 806 87 87 ASP HB2 H 2.323 0.01 2 807 87 87 ASP HB3 H 2.594 0.01 2 808 87 87 ASP CA C 52.406 0.1 1 809 87 87 ASP CB C 41.518 0.1 1 810 87 87 ASP N N 127.374 0.1 1 811 88 88 GLY H H 8.691 0.01 1 812 88 88 GLY HA2 H 3.517 0.01 2 813 88 88 GLY HA3 H 3.958 0.01 2 814 88 88 GLY CA C 47.671 0.1 1 815 88 88 GLY N N 115.593 0.1 1 816 89 89 ASP H H 8.561 0.01 1 817 89 89 ASP HA H 4.671 0.01 1 818 89 89 ASP HB2 H 2.734 0.01 2 819 89 89 ASP HB3 H 2.744 0.01 2 820 89 89 ASP CA C 53.739 0.1 1 821 89 89 ASP CB C 40.874 0.1 1 822 89 89 ASP N N 126.922 0.1 1 823 90 90 LYS H H 7.802 0.01 1 824 90 90 LYS HA H 4.861 0.01 1 825 90 90 LYS HB2 H 1.910 0.01 2 826 90 90 LYS HB3 H 1.520 0.01 2 827 90 90 LYS HD2 H 1.530 0.01 2 828 90 90 LYS HD3 H 1.530 0.01 2 829 90 90 LYS HE2 H 2.872 0.01 2 830 90 90 LYS HE3 H 2.872 0.01 2 831 90 90 LYS HG2 H 1.268 0.01 2 832 90 90 LYS HG3 H 1.268 0.01 2 833 90 90 LYS CA C 55.431 0.1 1 834 90 90 LYS CB C 34.427 0.1 1 835 90 90 LYS CD C 29.379 0.1 1 836 90 90 LYS CE C 42.058 0.1 1 837 90 90 LYS CG C 24.924 0.1 1 838 90 90 LYS N N 119.721 0.1 1 839 91 91 LEU H H 8.376 0.01 1 840 91 91 LEU HA H 4.801 0.01 1 841 91 91 LEU HB2 H 0.987 0.01 2 842 91 91 LEU HB3 H 0.559 0.01 2 843 91 91 LEU HD1 H 0.287 0.01 2 844 91 91 LEU HD2 H 0.166 0.01 2 845 91 91 LEU HG H 0.829 0.01 1 846 91 91 LEU CA C 53.555 0.1 1 847 91 91 LEU CB C 44.106 0.1 1 848 91 91 LEU CD1 C 24.446 0.1 2 849 91 91 LEU CD2 C 24.272 0.1 2 850 91 91 LEU CG C 26.228 0.1 1 851 91 91 LEU N N 123.539 0.1 1 852 92 92 VAL H H 9.540 0.01 1 853 92 92 VAL HA H 4.498 0.01 1 854 92 92 VAL HB H 1.992 0.01 1 855 92 92 VAL HG1 H 0.783 0.01 2 856 92 92 VAL HG2 H 0.874 0.01 2 857 92 92 VAL CA C 62.862 0.1 1 858 92 92 VAL CB C 33.353 0.1 1 859 92 92 VAL CG1 C 20.644 0.1 2 860 92 92 VAL CG2 C 21.395 0.1 2 861 92 92 VAL N N 131.649 0.1 1 862 93 93 HIS H H 9.037 0.01 1 863 93 93 HIS HA H 5.383 0.01 1 864 93 93 HIS HB2 H 2.724 0.01 2 865 93 93 HIS HB3 H 3.386 0.01 2 866 93 93 HIS CA C 52.544 0.1 1 867 93 93 HIS CB C 36.791 0.1 1 868 93 93 HIS N N 131.749 0.1 1 869 94 94 ILE H H 9.195 0.01 1 870 94 94 ILE HA H 4.470 0.01 1 871 94 94 ILE HB H 1.655 0.01 1 872 94 94 ILE HD1 H 0.691 0.01 1 873 94 94 ILE HG12 H 1.444 0.01 2 874 94 94 ILE HG13 H 0.917 0.01 2 875 94 94 ILE HG2 H 0.812 0.01 1 876 94 94 ILE CA C 60.589 0.1 1 877 94 94 ILE CB C 40.373 0.1 1 878 94 94 ILE CD1 C 13.385 0.1 1 879 94 94 ILE CG1 C 28.194 0.1 1 880 94 94 ILE CG2 C 17.678 0.1 1 881 94 94 ILE N N 127.370 0.1 1 882 95 95 GLN H H 8.426 0.01 1 883 95 95 GLN HA H 4.911 0.01 1 884 95 95 GLN HB2 H 1.741 0.01 2 885 95 95 GLN HB3 H 1.770 0.01 2 886 95 95 GLN HE21 H 6.877 0.01 2 887 95 95 GLN HE22 H 6.248 0.01 2 888 95 95 GLN HG2 H 2.090 0.01 2 889 95 95 GLN HG3 H 2.090 0.01 2 890 95 95 GLN CA C 54.680 0.1 1 891 95 95 GLN CB C 32.708 0.1 1 892 95 95 GLN CG C 33.150 0.1 1 893 95 95 GLN N N 126.544 0.1 1 894 95 95 GLN NE2 N 113.404 0.1 1 895 96 96 LYS H H 8.627 0.01 1 896 96 96 LYS HA H 5.513 0.01 1 897 96 96 LYS HB2 H 1.900 0.01 2 898 96 96 LYS HB3 H 1.860 0.01 2 899 96 96 LYS HD2 H 1.560 0.01 2 900 96 96 LYS HD3 H 1.560 0.01 2 901 96 96 LYS HE2 H 2.750 0.01 2 902 96 96 LYS HE3 H 2.750 0.01 2 903 96 96 LYS HG2 H 1.289 0.01 2 904 96 96 LYS HG3 H 1.368 0.01 2 905 96 96 LYS CA C 55.670 0.1 1 906 96 96 LYS CB C 35.287 0.1 1 907 96 96 LYS CD C 29.539 0.1 1 908 96 96 LYS CE C 41.864 0.1 1 909 96 96 LYS CG C 25.775 0.1 1 910 96 96 LYS N N 121.572 0.1 1 911 97 97 TRP H H 8.258 0.01 1 912 97 97 TRP HA H 4.801 0.01 1 913 97 97 TRP HB2 H 3.060 0.01 2 914 97 97 TRP HB3 H 3.677 0.01 2 915 97 97 TRP HE1 H 10.160 0.01 1 916 97 97 TRP CA C 57.441 0.1 1 917 97 97 TRP CB C 32.923 0.1 1 918 97 97 TRP N N 128.649 0.1 1 919 97 97 TRP NE1 N 129.849 0.1 1 920 98 98 ASP H H 9.125 0.01 1 921 98 98 ASP HA H 4.119 0.01 1 922 98 98 ASP HB2 H 2.203 0.01 2 923 98 98 ASP HB3 H 2.664 0.01 2 924 98 98 ASP CA C 55.295 0.1 1 925 98 98 ASP CB C 41.196 0.1 1 926 98 98 ASP N N 122.749 0.1 1 927 99 99 GLY H H 8.287 0.01 1 928 99 99 GLY HA2 H 3.437 0.01 2 929 99 99 GLY HA3 H 3.838 0.01 2 930 99 99 GLY CA C 46.027 0.1 1 931 99 99 GLY N N 104.521 0.1 1 932 100 100 LYS H H 8.304 0.01 1 933 100 100 LYS HA H 4.229 0.01 1 934 100 100 LYS HB2 H 0.071 0.01 2 935 100 100 LYS HB3 H 0.951 0.01 2 936 100 100 LYS HD2 H 1.558 0.01 2 937 100 100 LYS HD3 H 1.540 0.01 2 938 100 100 LYS HE2 H 2.759 0.01 2 939 100 100 LYS HE3 H 2.676 0.01 2 940 100 100 LYS HG2 H 1.179 0.01 2 941 100 100 LYS HG3 H 1.210 0.01 2 942 100 100 LYS CA C 54.686 0.1 1 943 100 100 LYS CB C 34.456 0.1 1 944 100 100 LYS CD C 29.238 0.1 1 945 100 100 LYS CE C 42.282 0.1 1 946 100 100 LYS CG C 24.496 0.1 1 947 100 100 LYS N N 123.539 0.1 1 948 101 101 GLU H H 8.018 0.01 1 949 101 101 GLU HA H 5.640 0.01 1 950 101 101 GLU HB2 H 1.790 0.01 2 951 101 101 GLU HB3 H 1.790 0.01 2 952 101 101 GLU HG2 H 1.980 0.01 2 953 101 101 GLU HG3 H 1.980 0.01 2 954 101 101 GLU CA C 55.240 0.1 1 955 101 101 GLU CB C 34.212 0.1 1 956 101 101 GLU CG C 36.220 0.1 1 957 101 101 GLU N N 119.175 0.1 1 958 102 102 THR H H 8.917 0.01 1 959 102 102 THR HA H 5.162 0.01 1 960 102 102 THR HB H 4.370 0.01 1 961 102 102 THR HG2 H 1.038 0.01 . 962 102 102 THR CA C 59.541 0.1 1 963 102 102 THR CB C 72.139 0.1 1 964 102 102 THR CG2 C 20.183 0.1 1 965 102 102 THR N N 118.084 0.1 1 966 103 103 ASN H H 7.898 0.01 1 967 103 103 ASN HA H 5.533 0.01 1 968 103 103 ASN HB2 H 2.293 0.01 2 969 103 103 ASN HB3 H 2.560 0.01 2 970 103 103 ASN HD21 H 7.801 0.01 2 971 103 103 ASN HD22 H 6.931 0.01 2 972 103 103 ASN CA C 51.808 0.1 1 973 103 103 ASN CB C 43.667 0.1 1 974 103 103 ASN N N 120.534 0.1 1 975 103 103 ASN ND2 N 116.394 0.1 1 976 104 104 PHE H H 9.235 0.01 1 977 104 104 PHE HA H 5.774 0.01 1 978 104 104 PHE HB2 H 3.060 0.01 2 979 104 104 PHE HB3 H 2.840 0.01 2 980 104 104 PHE CA C 52.244 0.1 1 981 104 104 PHE CB C 41.387 0.1 1 982 104 104 PHE N N 119.843 0.1 1 983 105 105 VAL H H 9.258 0.01 1 984 105 105 VAL HA H 4.761 0.01 1 985 105 105 VAL HB H 1.942 0.01 1 986 105 105 VAL HG1 H 0.856 0.01 2 987 105 105 VAL HG2 H 0.985 0.01 2 988 105 105 VAL CA C 61.733 0.1 1 989 105 105 VAL CB C 34.081 0.1 1 990 105 105 VAL CG1 C 22.139 0.1 2 991 105 105 VAL CG2 C 21.574 0.1 2 992 105 105 VAL N N 127.913 0.1 1 993 106 106 ARG H H 9.155 0.01 1 994 106 106 ARG HA H 5.270 0.01 1 995 106 106 ARG HB2 H 1.450 0.01 2 996 106 106 ARG HB3 H 1.330 0.01 2 997 106 106 ARG HG2 H 1.125 0.01 2 998 106 106 ARG HG3 H 1.710 0.01 2 999 106 106 ARG CA C 54.568 0.1 1 1000 106 106 ARG CB C 33.138 0.1 1 1001 106 106 ARG CD C 42.073 0.1 1 1002 106 106 ARG N N 127.985 0.1 1 1003 107 107 GLU H H 8.846 0.01 1 1004 107 107 GLU HA H 4.972 0.01 1 1005 107 107 GLU HB2 H 1.801 0.01 2 1006 107 107 GLU HB3 H 1.897 0.01 2 1007 107 107 GLU HG2 H 2.110 0.01 2 1008 107 107 GLU HG3 H 2.093 0.01 2 1009 107 107 GLU CA C 54.120 0.1 1 1010 107 107 GLU CB C 35.010 0.1 1 1011 107 107 GLU CG C 36.805 0.1 1 1012 107 107 GLU N N 121.527 0.1 1 1013 108 108 ILE H H 8.947 0.01 1 1014 108 108 ILE HA H 4.801 0.01 1 1015 108 108 ILE HB H 1.649 0.01 1 1016 108 108 ILE HD1 H 0.056 0.01 1 1017 108 108 ILE HG12 H 0.419 0.01 2 1018 108 108 ILE HG13 H 0.532 0.01 2 1019 108 108 ILE HG2 H 0.616 0.01 1 1020 108 108 ILE CA C 57.944 0.1 1 1021 108 108 ILE CB C 35.500 0.1 1 1022 108 108 ILE CD1 C 10.879 0.1 1 1023 108 108 ILE CG1 C 25.526 0.1 1 1024 108 108 ILE CG2 C 16.898 0.1 1 1025 108 108 ILE N N 124.366 0.1 1 1026 109 109 LYS H H 9.017 0.01 1 1027 109 109 LYS HA H 4.500 0.01 1 1028 109 109 LYS HB2 H 1.463 0.01 2 1029 109 109 LYS HB3 H 1.596 0.01 2 1030 109 109 LYS HD2 H 1.540 0.01 2 1031 109 109 LYS HD3 H 1.540 0.01 2 1032 109 109 LYS HE2 H 2.802 0.01 2 1033 109 109 LYS HE3 H 2.810 0.01 2 1034 109 109 LYS HG2 H 1.190 0.01 2 1035 109 109 LYS HG3 H 1.190 0.01 2 1036 109 109 LYS CA C 54.988 0.1 1 1037 109 109 LYS CB C 34.918 0.1 1 1038 109 109 LYS CD C 28.862 0.1 1 1039 109 109 LYS CE C 42.026 0.1 1 1040 109 109 LYS CG C 24.398 0.1 1 1041 109 109 LYS N N 129.063 0.1 1 1042 110 110 ASP H H 9.395 0.01 1 1043 110 110 ASP HA H 4.210 0.01 1 1044 110 110 ASP HB2 H 2.865 0.01 2 1045 110 110 ASP HB3 H 2.540 0.01 2 1046 110 110 ASP CA C 55.364 0.1 1 1047 110 110 ASP CB C 39.907 0.1 1 1048 111 111 GLY H H 8.218 0.01 1 1049 111 111 GLY HA2 H 3.557 0.01 2 1050 111 111 GLY HA3 H 4.119 0.01 2 1051 111 111 GLY CA C 45.709 0.1 1 1052 111 111 GLY N N 103.522 0.1 1 1053 112 112 LYS H H 7.833 0.01 1 1054 112 112 LYS HA H 5.012 0.01 1 1055 112 112 LYS HB2 H 1.830 0.01 2 1056 112 112 LYS HB3 H 2.070 0.01 2 1057 112 112 LYS HD2 H 1.641 0.01 2 1058 112 112 LYS HD3 H 1.641 0.01 2 1059 112 112 LYS HE2 H 2.943 0.01 2 1060 112 112 LYS HE3 H 2.946 0.01 2 1061 112 112 LYS HG2 H 1.512 0.01 2 1062 112 112 LYS HG3 H 1.512 0.01 2 1063 112 112 LYS CA C 55.049 0.1 1 1064 112 112 LYS CB C 34.535 0.1 1 1065 112 112 LYS CD C 29.317 0.1 1 1066 112 112 LYS CE C 42.370 0.1 1 1067 112 112 LYS CG C 25.553 0.1 1 1068 112 112 LYS N N 121.918 0.1 1 1069 113 113 MET H H 7.995 0.01 1 1070 113 113 MET HA H 4.841 0.01 1 1071 113 113 MET HB3 H 1.029 0.01 2 1072 113 113 MET HG2 H 1.706 0.01 2 1073 113 113 MET HG3 H 1.719 0.01 2 1074 113 113 MET CA C 54.568 0.1 1 1075 113 113 MET CB C 33.496 0.1 1 1076 113 113 MET CG C 30.642 0.1 1 1077 113 113 MET N N 122.645 0.1 1 1078 114 114 VAL H H 9.120 0.01 1 1079 114 114 VAL HA H 4.500 0.01 1 1080 114 114 VAL HB H 1.730 0.01 1 1081 114 114 VAL HG1 H 0.484 0.01 2 1082 114 114 VAL HG2 H 0.670 0.01 2 1083 114 114 VAL CA C 61.014 0.1 1 1084 114 114 VAL CB C 33.783 0.1 1 1085 114 114 VAL CG1 C 20.593 0.1 2 1086 114 114 VAL CG2 C 21.353 0.1 2 1087 114 114 VAL N N 129.215 0.1 1 1088 115 115 MET H H 9.736 0.01 1 1089 115 115 MET HA H 5.694 0.01 1 1090 115 115 MET HB2 H 1.440 0.01 2 1091 115 115 MET HB3 H 2.243 0.01 2 1092 115 115 MET HE H 1.980 0.01 . 1093 115 115 MET HG2 H 2.010 0.01 2 1094 115 115 MET HG3 H 2.010 0.01 2 1095 115 115 MET CA C 53.221 0.1 1 1096 115 115 MET CB C 38.295 0.1 1 1097 115 115 MET CG C 31.934 0.1 1 1098 115 115 MET N N 130.477 0.1 1 1099 116 116 THR H H 9.245 0.01 1 1100 116 116 THR HA H 4.962 0.01 1 1101 116 116 THR HB H 3.818 0.01 1 1102 116 116 THR HG2 H 1.003 0.01 . 1103 116 116 THR CA C 62.492 0.1 1 1104 116 116 THR CB C 69.346 0.1 1 1105 116 116 THR CG2 C 20.926 0.1 1 1106 116 116 THR N N 125.514 0.1 1 1107 117 117 LEU H H 9.767 0.01 1 1108 117 117 LEU HA H 5.192 0.01 1 1109 117 117 LEU HB2 H 0.778 0.01 2 1110 117 117 LEU HB3 H 0.959 0.01 2 1111 117 117 LEU HD1 H 0.542 0.01 2 1112 117 117 LEU HD2 H 0.315 0.01 2 1113 117 117 LEU HG H 1.159 0.01 1 1114 117 117 LEU CA C 56.031 0.1 1 1115 117 117 LEU CB C 41.470 0.1 1 1116 117 117 LEU CD1 C 26.928 0.1 2 1117 117 117 LEU CD2 C 28.404 0.1 2 1118 117 117 LEU CG C 28.636 0.1 1 1119 117 117 LEU N N 133.418 0.1 1 1120 118 118 THR H H 8.688 0.01 1 1121 118 118 THR HA H 5.373 0.01 1 1122 118 118 THR HB H 3.918 0.01 1 1123 118 118 THR HG1 H 6.130 0.01 1 1124 118 118 THR HG2 H 1.140 0.01 . 1125 118 118 THR CA C 62.504 0.1 1 1126 118 118 THR CB C 70.913 0.1 1 1127 118 118 THR CG2 C 21.643 0.1 1 1128 118 118 THR N N 117.222 0.1 1 1129 119 119 PHE H H 9.630 0.01 1 1130 119 119 PHE HA H 5.102 0.01 1 1131 119 119 PHE HB2 H 3.096 0.01 2 1132 119 119 PHE HB3 H 2.785 0.01 2 1133 119 119 PHE CA C 57.770 0.1 1 1134 119 119 PHE CB C 41.196 0.1 1 1135 119 119 PHE N N 132.293 0.1 1 1136 120 120 GLY H H 9.005 0.01 1 1137 120 120 GLY HA2 H 3.326 0.01 2 1138 120 120 GLY HA3 H 3.577 0.01 2 1139 120 120 GLY CA C 47.286 0.1 1 1140 120 120 GLY N N 119.984 0.1 1 1141 121 121 ASP H H 8.513 0.01 1 1142 121 121 ASP HA H 4.520 0.01 1 1143 121 121 ASP HB2 H 2.640 0.01 2 1144 121 121 ASP HB3 H 2.634 0.01 2 1145 121 121 ASP CA C 53.871 0.1 1 1146 121 121 ASP CB C 40.874 0.1 1 1147 121 121 ASP N N 126.776 0.1 1 1148 122 122 VAL H H 8.374 0.01 1 1149 122 122 VAL HA H 3.988 0.01 1 1150 122 122 VAL HB H 2.403 0.01 1 1151 122 122 VAL HG1 H 0.884 0.01 2 1152 122 122 VAL HG2 H 0.974 0.01 2 1153 122 122 VAL CA C 63.651 0.1 1 1154 122 122 VAL CB C 32.171 0.1 1 1155 122 122 VAL CG1 C 21.376 0.1 2 1156 122 122 VAL CG2 C 21.643 0.1 2 1157 122 122 VAL N N 124.195 0.1 1 1158 123 123 VAL H H 8.257 0.01 1 1159 123 123 VAL HA H 5.303 0.01 1 1160 123 123 VAL HB H 1.751 0.01 1 1161 123 123 VAL HG1 H 0.733 0.01 2 1162 123 123 VAL HG2 H 0.833 0.01 2 1163 123 123 VAL CA C 60.401 0.1 1 1164 123 123 VAL CB C 35.072 0.1 1 1165 123 123 VAL CG1 C 21.454 0.1 2 1166 123 123 VAL CG2 C 21.436 0.1 2 1167 123 123 VAL N N 127.933 0.1 1 1168 124 124 ALA H H 9.596 0.01 1 1169 124 124 ALA HA H 5.172 0.01 1 1170 124 124 ALA HB H 1.330 0.01 1 1171 124 124 ALA CA C 49.866 0.1 1 1172 124 124 ALA CB C 22.550 0.1 1 1173 124 124 ALA N N 131.205 0.1 1 1174 125 125 VAL H H 8.453 0.01 1 1175 125 125 VAL HA H 5.042 0.01 1 1176 125 125 VAL HB H 1.740 0.01 1 1177 125 125 VAL HG1 H 0.629 0.01 2 1178 125 125 VAL HG2 H 0.793 0.01 2 1179 125 125 VAL CA C 61.196 0.1 1 1180 125 125 VAL CB C 35.717 0.1 1 1181 125 125 VAL CG1 C 21.781 0.1 2 1182 125 125 VAL CG2 C 21.420 0.1 2 1183 125 125 VAL N N 119.505 0.1 1 1184 126 126 ARG H H 9.445 0.01 1 1185 126 126 ARG HA H 4.761 0.01 1 1186 126 126 ARG HB2 H 1.287 0.01 2 1187 126 126 ARG HB3 H 1.661 0.01 2 1188 126 126 ARG HG2 H 1.040 0.01 2 1189 126 126 ARG HG3 H 1.663 0.01 2 1190 126 126 ARG CA C 54.539 0.1 1 1191 126 126 ARG CB C 35.513 0.1 1 1192 126 126 ARG CD C 41.969 0.1 1 1193 126 126 ARG CG C 28.487 0.1 1 1194 126 126 ARG N N 129.432 0.1 1 1195 127 127 HIS H H 8.519 0.01 1 1196 127 127 HIS HA H 5.270 0.01 1 1197 127 127 HIS HB2 H 2.744 0.01 2 1198 127 127 HIS HB3 H 2.875 0.01 2 1199 127 127 HIS CA C 55.577 0.1 1 1200 127 127 HIS CB C 33.998 0.1 1 1201 127 127 HIS N N 122.341 0.1 1 1202 128 128 TYR H H 9.358 0.01 1 1203 128 128 TYR HA H 5.433 0.01 1 1204 128 128 TYR HB2 H 2.754 0.01 2 1205 128 128 TYR HB3 H 3.005 0.01 2 1206 128 128 TYR CA C 56.213 0.1 1 1207 128 128 TYR CB C 42.808 0.1 1 1208 128 128 TYR N N 120.412 0.1 1 1209 129 129 GLU H H 9.023 0.01 1 1210 129 129 GLU HA H 5.363 0.01 1 1211 129 129 GLU HB2 H 1.980 0.01 2 1212 129 129 GLU HB3 H 2.082 0.01 2 1213 129 129 GLU HG2 H 2.314 0.01 2 1214 129 129 GLU HG3 H 2.314 0.01 2 1215 129 129 GLU CA C 53.831 0.1 1 1216 129 129 GLU CB C 33.783 0.1 1 1217 129 129 GLU CG C 36.705 0.1 1 1218 129 129 GLU N N 120.739 0.1 1 1219 130 130 LYS H H 9.107 0.01 1 1220 130 130 LYS HA H 4.029 0.01 1 1221 130 130 LYS HB2 H 1.410 0.01 2 1222 130 130 LYS HB3 H 1.390 0.01 2 1223 130 130 LYS HD2 H 1.169 0.01 2 1224 130 130 LYS HD3 H 1.258 0.01 2 1225 130 130 LYS HE2 H 2.419 0.01 2 1226 130 130 LYS HE3 H 2.642 0.01 2 1227 130 130 LYS HG2 H 0.340 0.01 2 1228 130 130 LYS HG3 H 0.747 0.01 2 1229 130 130 LYS CA C 57.509 0.1 1 1230 130 130 LYS CB C 32.708 0.1 1 1231 130 130 LYS CD C 29.254 0.1 1 1232 130 130 LYS CE C 42.282 0.1 1 1233 130 130 LYS CG C 25.652 0.1 1 1234 130 130 LYS N N 125.728 0.1 1 1235 131 131 ALA H H 8.385 0.01 1 1236 131 131 ALA HA H 4.033 0.01 1 1237 131 131 ALA HB H 1.120 0.01 1 1238 131 131 ALA CA C 53.089 0.1 1 1239 131 131 ALA CB C 20.811 0.1 1 1240 131 131 ALA N N 134.049 0.1 1 stop_ save_