data_16046 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; human brain-type fatty acid binding protein (hb-FABP bound to docosahexaenoic acid (DHA)) ; _BMRB_accession_number 16046 _BMRB_flat_file_name bmr16046.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" 690 "13C chemical shifts" 384 "15N chemical shifts" 138 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 'apo human brain-type fatty acid binding protein' 16047 'human brain-type fatty acid binding protein (hb-FABP bound to elaidic acid)' 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 DHA-hb-FABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hb-FABP $hb-FABP 'Docosahexaenoic acid' $HXA 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 16047 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_HXA _Saveframe_category ligand _Mol_type non-polymer _Name_common "HXA (DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID)" _BMRB_code . _PDB_code HXA _Molecular_mass 328.488 _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 Fri Feb 15 19:22:23 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C N 0 . ? C10 C10 C N 0 . ? C11 C11 C N 0 . ? C12 C12 C N 0 . ? C13 C13 C N 0 . ? C14 C14 C N 0 . ? C15 C15 C N 0 . ? C16 C16 C N 0 . ? C17 C17 C N 0 . ? C18 C18 C N 0 . ? C19 C19 C N 0 . ? C2 C2 C N 0 . ? C20 C20 C N 0 . ? C21 C21 C N 0 . ? C22 C22 C N 0 . ? C3 C3 C N 0 . ? C4 C4 C N 0 . ? C5 C5 C N 0 . ? C6 C6 C N 0 . ? C7 C7 C N 0 . ? C8 C8 C N 0 . ? C9 C9 C N 0 . ? H10 H10 H N 0 . ? H11 H11 H N 0 . ? H121 H121 H N 0 . ? H122 H122 H N 0 . ? H13 H13 H N 0 . ? H14 H14 H N 0 . ? H151 H151 H N 0 . ? H152 H152 H N 0 . ? H16 H16 H N 0 . ? H17 H17 H N 0 . ? H181 H181 H N 0 . ? H182 H182 H N 0 . ? H19 H19 H N 0 . ? H20 H20 H N 0 . ? H21 H21 H N 0 . ? H211 H211 H N 0 . ? H212 H212 H N 0 . ? H22 H22 H N 0 . ? H221 H221 H N 0 . ? H222 H222 H N 0 . ? H223 H223 H N 0 . ? H31 H31 H N 0 . ? H32 H32 H N 0 . ? H4 H4 H N 0 . ? H5 H5 H N 0 . ? H61 H61 H N 0 . ? H62 H62 H N 0 . ? H7 H7 H N 0 . ? H8 H8 H N 0 . ? H91 H91 H N 0 . ? H92 H92 H N 0 . ? HO2 HO2 H N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? DOUB C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? DOUB C16 C17 ? ? SING C16 H16 ? ? SING C17 C18 ? ? SING C17 H17 ? ? SING C18 C19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? DOUB C19 C20 ? ? SING C19 H19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 C22 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C22 H223 ? ? 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 '[U-98% 13C; U-98% 15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' DSS 1 mM 'natural abundance' TRIS 10 mM 'natural abundance' $HXA 1.1 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 . www.nmr.ch 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-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 4.130 0.01 1 2 1 1 VAL HB H 2.200 0.01 1 3 1 1 VAL HG1 H 0.790 0.01 2 4 1 1 VAL HG2 H 0.885 0.01 2 5 1 1 VAL CA C 63.825 0.1 1 6 1 1 VAL CB C 31.954 0.1 1 7 1 1 VAL CG1 C 21.795 0.1 2 8 2 2 GLU H H 9.480 0.01 1 9 2 2 GLU HA H 4.096 0.01 1 10 2 2 GLU HB2 H 2.002 0.01 2 11 2 2 GLU HB3 H 1.990 0.01 2 12 2 2 GLU HG2 H 2.350 0.01 2 13 2 2 GLU HG3 H 2.368 0.01 2 14 2 2 GLU CA C 60.949 0.1 1 15 2 2 GLU CB C 28.911 0.1 1 16 2 2 GLU CG C 36.799 0.1 1 17 2 2 GLU N N 122.537 0.1 1 18 3 3 ALA H H 8.045 0.01 1 19 3 3 ALA HA H 3.990 0.01 1 20 3 3 ALA HB H 1.140 0.01 1 21 3 3 ALA CA C 54.666 0.1 1 22 3 3 ALA CB C 18.290 0.1 1 23 3 3 ALA N N 121.639 0.1 1 24 4 4 PHE H H 8.009 0.01 1 25 4 4 PHE HA H 4.329 0.01 1 26 4 4 PHE HB2 H 2.975 0.01 2 27 4 4 PHE HB3 H 3.214 0.01 2 28 4 4 PHE CA C 59.636 0.1 1 29 4 4 PHE CB C 39.878 0.1 1 30 4 4 PHE N N 111.896 0.1 1 31 5 5 CYS H H 7.450 0.01 1 32 5 5 CYS HA H 4.480 0.01 1 33 5 5 CYS HB2 H 3.261 0.01 2 34 5 5 CYS HB3 H 2.658 0.01 2 35 5 5 CYS CA C 61.273 0.1 1 36 5 5 CYS CB C 26.737 0.1 1 37 5 5 CYS N N 117.298 0.1 1 38 6 6 ALA H H 8.420 0.01 1 39 6 6 ALA HA H 4.130 0.01 1 40 6 6 ALA HB H 0.590 0.01 1 41 6 6 ALA CA C 50.874 0.1 1 42 6 6 ALA CB C 19.601 0.1 1 43 6 6 ALA N N 130.037 0.1 1 44 7 7 THR H H 7.876 0.01 1 45 7 7 THR HA H 4.572 0.01 1 46 7 7 THR HB H 3.866 0.01 1 47 7 7 THR HG2 H 0.981 0.01 1 48 7 7 THR CA C 63.054 0.1 1 49 7 7 THR CB C 68.898 0.1 1 50 7 7 THR CG2 C 21.520 0.1 1 51 7 7 THR N N 116.250 0.1 1 52 8 8 TRP H H 9.716 0.01 1 53 8 8 TRP HA H 5.220 0.01 1 54 8 8 TRP HB2 H 3.143 0.01 2 55 8 8 TRP HB3 H 3.084 0.01 2 56 8 8 TRP HE1 H 10.076 0.01 1 57 8 8 TRP CA C 55.240 0.1 1 58 8 8 TRP CB C 32.220 0.1 1 59 8 8 TRP N N 128.417 0.1 1 60 8 8 TRP NE1 N 129.938 0.1 1 61 9 9 LYS H H 9.774 0.01 1 62 9 9 LYS HA H 5.320 0.01 1 63 9 9 LYS HB2 H 1.751 0.01 2 64 9 9 LYS HB3 H 1.860 0.01 2 65 9 9 LYS HD2 H 1.632 0.01 2 66 9 9 LYS HD3 H 1.620 0.01 2 67 9 9 LYS HE2 H 2.850 0.01 2 68 9 9 LYS HE3 H 2.850 0.01 2 69 9 9 LYS HG2 H 1.498 0.01 2 70 9 9 LYS HG3 H 1.353 0.01 2 71 9 9 LYS CA C 54.460 0.1 1 72 9 9 LYS CB C 35.683 0.1 1 73 9 9 LYS CD C 29.368 0.1 1 74 9 9 LYS CE C 42.166 0.1 1 75 9 9 LYS CG C 24.897 0.1 1 76 9 9 LYS N N 121.542 0.1 1 77 10 10 LEU H H 7.768 0.01 1 78 10 10 LEU HA H 3.899 0.01 1 79 10 10 LEU HB2 H 1.503 0.01 2 80 10 10 LEU HB3 H 1.499 0.01 2 81 10 10 LEU HD1 H 0.784 0.01 2 82 10 10 LEU HD2 H 0.270 0.01 2 83 10 10 LEU HG H 1.278 0.01 1 84 10 10 LEU CA C 56.152 0.1 1 85 10 10 LEU CB C 43.108 0.1 1 86 10 10 LEU CD1 C 26.532 0.1 2 87 10 10 LEU CD2 C 23.571 0.1 2 88 10 10 LEU CG C 26.707 0.1 1 89 10 10 LEU N N 125.890 0.1 1 90 11 11 THR H H 9.547 0.01 1 91 11 11 THR HA H 4.482 0.01 1 92 11 11 THR HB H 4.100 0.01 1 93 11 11 THR HG2 H 1.129 0.01 1 94 11 11 THR CA C 61.772 0.1 1 95 11 11 THR CB C 69.681 0.1 1 96 11 11 THR CG2 C 20.749 0.1 1 97 11 11 THR N N 118.846 0.1 1 98 12 12 ASN H H 7.646 0.01 1 99 12 12 ASN HA H 4.790 0.01 1 100 12 12 ASN HB2 H 2.660 0.01 2 101 12 12 ASN HB3 H 2.500 0.01 2 102 12 12 ASN HD21 H 7.780 0.01 2 103 12 12 ASN HD22 H 7.226 0.01 2 104 12 12 ASN CA C 53.519 0.1 1 105 12 12 ASN N N 119.092 0.1 1 106 12 12 ASN ND2 N 111.649 0.1 1 107 13 13 SER HA H 4.976 0.01 1 108 13 13 SER HB2 H 3.338 0.01 2 109 13 13 SER HB3 H 3.631 0.01 2 110 13 13 SER CA C 57.305 0.1 1 111 13 13 SER CB C 64.561 0.1 1 112 14 14 GLN H H 9.331 0.01 1 113 14 14 GLN HA H 4.760 0.01 1 114 14 14 GLN HB2 H 1.960 0.01 2 115 14 14 GLN HB3 H 2.120 0.01 2 116 14 14 GLN HE21 H 7.649 0.01 2 117 14 14 GLN HE22 H 6.890 0.01 2 118 14 14 GLN HG2 H 2.277 0.01 2 119 14 14 GLN HG3 H 2.279 0.01 2 120 14 14 GLN CA C 55.016 0.1 1 121 14 14 GLN CB C 31.973 0.1 1 122 14 14 GLN CG C 33.815 0.1 1 123 14 14 GLN N N 128.188 0.1 1 124 14 14 GLN NE2 N 112.675 0.1 1 125 15 15 ASN H H 9.393 0.01 1 126 15 15 ASN HA H 4.759 0.01 1 127 15 15 ASN HB2 H 2.670 0.01 2 128 15 15 ASN HB3 H 3.733 0.01 2 129 15 15 ASN HD21 H 7.324 0.01 2 130 15 15 ASN HD22 H 6.725 0.01 2 131 15 15 ASN CA C 54.045 0.1 1 132 15 15 ASN CB C 39.791 0.1 1 133 15 15 ASN N N 123.141 0.1 1 134 15 15 ASN ND2 N 114.563 0.1 1 135 16 16 PHE H H 8.768 0.01 1 136 16 16 PHE HA H 4.390 0.01 1 137 16 16 PHE HB2 H 2.850 0.01 2 138 16 16 PHE HB3 H 3.120 0.01 2 139 16 16 PHE CA C 59.724 0.1 1 140 16 16 PHE CB C 40.192 0.1 1 141 16 16 PHE N N 120.417 0.1 1 142 17 17 ASP H H 8.683 0.01 1 143 17 17 ASP HA H 4.210 0.01 1 144 17 17 ASP HB2 H 2.478 0.01 2 145 17 17 ASP HB3 H 2.830 0.01 2 146 17 17 ASP CA C 58.598 0.1 1 147 17 17 ASP CB C 41.806 0.1 1 148 17 17 ASP N N 120.386 0.1 1 149 18 18 GLU H H 8.227 0.01 1 150 18 18 GLU HA H 3.710 0.01 1 151 18 18 GLU HB2 H 1.980 0.01 2 152 18 18 GLU HB3 H 1.860 0.01 2 153 18 18 GLU HG2 H 2.410 0.01 2 154 18 18 GLU HG3 H 2.330 0.01 2 155 18 18 GLU CA C 59.396 0.1 1 156 18 18 GLU CB C 28.355 0.1 1 157 18 18 GLU CG C 36.850 0.1 1 158 18 18 GLU N N 118.556 0.1 1 159 19 19 TYR H H 7.629 0.01 1 160 19 19 TYR HA H 3.866 0.01 1 161 19 19 TYR HB2 H 2.934 0.01 2 162 19 19 TYR HB3 H 2.812 0.01 2 163 19 19 TYR CA C 62.695 0.1 1 164 19 19 TYR CB C 39.231 0.1 1 165 19 19 TYR N N 121.655 0.1 1 166 20 20 MET H H 8.254 0.01 1 167 20 20 MET HA H 3.180 0.01 1 168 20 20 MET HB2 H 2.025 0.01 2 169 20 20 MET HB3 H 2.025 0.01 2 170 20 20 MET HE H 2.040 0.01 1 171 20 20 MET HG2 H 1.331 0.01 2 172 20 20 MET HG3 H 1.323 0.01 2 173 20 20 MET CA C 60.105 0.1 1 174 20 20 MET CB C 34.669 0.1 1 175 20 20 MET CG C 32.473 0.1 1 176 20 20 MET N N 117.396 0.1 1 177 21 21 LYS H H 8.551 0.01 1 178 21 21 LYS HA H 3.670 0.01 1 179 21 21 LYS HB2 H 1.750 0.01 2 180 21 21 LYS HB3 H 1.754 0.01 2 181 21 21 LYS HD2 H 1.550 0.01 2 182 21 21 LYS HD3 H 1.550 0.01 2 183 21 21 LYS HE2 H 2.800 0.01 2 184 21 21 LYS HE3 H 2.800 0.01 2 185 21 21 LYS HG2 H 1.350 0.01 2 186 21 21 LYS HG3 H 1.143 0.01 2 187 21 21 LYS CA C 60.107 0.1 1 188 21 21 LYS CB C 32.402 0.1 1 189 21 21 LYS CD C 29.648 0.1 1 190 21 21 LYS CE C 41.655 0.1 1 191 21 21 LYS CG C 25.231 0.1 1 192 21 21 LYS N N 119.724 0.1 1 193 22 22 ALA H H 8.074 0.01 1 194 22 22 ALA HA H 4.000 0.01 1 195 22 22 ALA HB H 1.550 0.01 1 196 22 22 ALA CA C 54.857 0.1 1 197 22 22 ALA CB C 17.992 0.1 1 198 22 22 ALA N N 124.792 0.1 1 199 23 23 LEU H H 7.346 0.01 1 200 23 23 LEU HA H 3.351 0.01 1 201 23 23 LEU HB2 H 1.090 0.01 2 202 23 23 LEU HB3 H 1.123 0.01 2 203 23 23 LEU HD1 H 0.151 0.01 2 204 23 23 LEU HD2 H 0.167 0.01 2 205 23 23 LEU HG H 0.977 0.01 1 206 23 23 LEU CA C 55.472 0.1 1 207 23 23 LEU CB C 43.709 0.1 1 208 23 23 LEU CD1 C 23.548 0.1 2 209 23 23 LEU CD2 C 25.020 0.1 2 210 23 23 LEU CG C 26.703 0.1 1 211 23 23 LEU N N 117.046 0.1 1 212 24 24 GLY H H 7.645 0.01 1 213 24 24 GLY HA2 H 3.530 0.01 2 214 24 24 GLY HA3 H 4.098 0.01 2 215 24 24 GLY CA C 44.605 0.1 1 216 24 24 GLY N N 106.773 0.1 1 217 25 25 VAL H H 7.615 0.01 1 218 25 25 VAL HA H 3.610 0.01 1 219 25 25 VAL HB H 1.320 0.01 1 220 25 25 VAL HG1 H 0.726 0.01 2 221 25 25 VAL HG2 H 0.870 0.01 2 222 25 25 VAL CA C 63.076 0.1 1 223 25 25 VAL CB C 31.506 0.1 1 224 25 25 VAL CG1 C 22.422 0.1 2 225 25 25 VAL N N 122.955 0.1 1 226 26 26 GLY H H 8.935 0.01 1 227 26 26 GLY HA2 H 3.960 0.01 2 228 26 26 GLY HA3 H 3.920 0.01 2 229 26 26 GLY CA C 45.164 0.1 1 230 26 26 GLY N N 116.713 0.1 1 231 27 27 PHE H H 8.665 0.01 1 232 27 27 PHE HA H 3.770 0.01 1 233 27 27 PHE HB2 H 3.180 0.01 2 234 27 27 PHE HB3 H 2.950 0.01 2 235 27 27 PHE CA C 62.629 0.1 1 236 27 27 PHE CB C 39.428 0.1 1 237 27 27 PHE N N 121.888 0.1 1 238 28 28 ALA H H 8.840 0.01 1 239 28 28 ALA HA H 3.880 0.01 1 240 28 28 ALA HB H 1.370 0.01 1 241 28 28 ALA CA C 55.352 0.1 1 242 28 28 ALA CB C 17.625 0.1 1 243 28 28 ALA N N 121.430 0.1 1 244 29 29 THR H H 7.599 0.01 1 245 29 29 THR HA H 3.612 0.01 1 246 29 29 THR HB H 3.830 0.01 1 247 29 29 THR HG2 H 0.845 0.01 1 248 29 29 THR CA C 65.823 0.1 1 249 29 29 THR CB C 68.137 0.1 1 250 29 29 THR CG2 C 22.602 0.1 1 251 29 29 THR N N 116.503 0.1 1 252 30 30 ARG H H 8.460 0.01 1 253 30 30 ARG HA H 3.676 0.01 1 254 30 30 ARG HB2 H 1.590 0.01 2 255 30 30 ARG HB3 H 1.590 0.01 2 256 30 30 ARG CA C 60.039 0.1 1 257 30 30 ARG CB C 29.603 0.1 1 258 30 30 ARG CD C 41.951 0.1 1 259 30 30 ARG CG C 25.353 0.1 1 260 30 30 ARG N N 123.502 0.1 1 261 31 31 GLN H H 7.745 0.01 1 262 31 31 GLN HA H 3.741 0.01 1 263 31 31 GLN HB2 H 1.850 0.01 2 264 31 31 GLN HB3 H 1.832 0.01 2 265 31 31 GLN HE21 H 6.859 0.01 2 266 31 31 GLN HE22 H 6.769 0.01 2 267 31 31 GLN HG2 H 1.931 0.01 2 268 31 31 GLN HG3 H 1.928 0.01 2 269 31 31 GLN CA C 58.956 0.1 1 270 31 31 GLN CB C 28.036 0.1 1 271 31 31 GLN CG C 33.697 0.1 1 272 31 31 GLN N N 116.557 0.1 1 273 31 31 GLN NE2 N 114.329 0.1 1 274 32 32 VAL H H 6.814 0.01 1 275 32 32 VAL HA H 3.546 0.01 1 276 32 32 VAL HB H 1.667 0.01 1 277 32 32 VAL HG1 H 0.442 0.01 2 278 32 32 VAL HG2 H 0.730 0.01 2 279 32 32 VAL CA C 65.034 0.1 1 280 32 32 VAL CB C 31.618 0.1 1 281 32 32 VAL CG1 C 21.326 0.1 2 282 32 32 VAL N N 117.966 0.1 1 283 33 33 GLY H H 8.657 0.01 1 284 33 33 GLY HA2 H 3.337 0.01 2 285 33 33 GLY HA3 H 3.551 0.01 2 286 33 33 GLY CA C 47.354 0.1 1 287 33 33 GLY N N 111.687 0.1 1 288 34 34 ASN H H 8.297 0.01 1 289 34 34 ASN HA H 4.750 0.01 1 290 34 34 ASN HB2 H 2.708 0.01 2 291 34 34 ASN HB3 H 2.600 0.01 2 292 34 34 ASN HD21 H 7.414 0.01 2 293 34 34 ASN HD22 H 6.805 0.01 2 294 34 34 ASN CA C 55.576 0.1 1 295 34 34 ASN CB C 39.455 0.1 1 296 34 34 ASN N N 118.140 0.1 1 297 34 34 ASN ND2 N 113.484 0.1 1 298 35 35 VAL H H 7.239 0.01 1 299 35 35 VAL HA H 4.480 0.01 1 300 35 35 VAL HB H 2.227 0.01 1 301 35 35 VAL HG1 H 0.918 0.01 2 302 35 35 VAL HG2 H 0.878 0.01 2 303 35 35 VAL CA C 61.845 0.1 1 304 35 35 VAL CB C 33.074 0.1 1 305 35 35 VAL CG1 C 19.495 0.1 2 306 35 35 VAL CG2 C 20.753 0.1 2 307 35 35 VAL N N 112.485 0.1 1 308 36 36 THR H H 7.366 0.01 1 309 36 36 THR HA H 4.136 0.01 1 310 36 36 THR HB H 3.881 0.01 1 311 36 36 THR HG2 H 1.205 0.01 1 312 36 36 THR CA C 63.938 0.1 1 313 36 36 THR CB C 69.460 0.1 1 314 36 36 THR CG2 C 21.585 0.1 1 315 36 36 THR N N 118.621 0.1 1 316 38 38 PRO CA C 62.729 0.1 1 317 38 38 PRO CB C 33.301 0.1 1 318 39 39 THR H H 8.462 0.01 1 319 39 39 THR HA H 5.200 0.01 1 320 39 39 THR HB H 3.970 0.01 1 321 39 39 THR HG2 H 1.155 0.01 1 322 39 39 THR CA C 62.023 0.1 1 323 39 39 THR CB C 70.936 0.1 1 324 39 39 THR CG2 C 21.553 0.1 1 325 39 39 THR N N 117.441 0.1 1 326 40 40 VAL H H 9.755 0.01 1 327 40 40 VAL HA H 5.041 0.01 1 328 40 40 VAL HB H 1.648 0.01 1 329 40 40 VAL HG1 H 0.640 0.01 2 330 40 40 VAL HG2 H 0.809 0.01 2 331 40 40 VAL CA C 62.026 0.1 1 332 40 40 VAL CB C 34.890 0.1 1 333 40 40 VAL CG1 C 20.854 0.1 2 334 40 40 VAL CG2 C 21.247 0.1 2 335 40 40 VAL N N 129.409 0.1 1 336 41 41 ILE H H 9.879 0.01 1 337 41 41 ILE HA H 5.016 0.01 1 338 41 41 ILE HB H 1.647 0.01 1 339 41 41 ILE HD1 H 0.780 0.01 1 340 41 41 ILE HG12 H 1.170 0.01 2 341 41 41 ILE HG13 H 1.490 0.01 2 342 41 41 ILE HG2 H 0.770 0.01 1 343 41 41 ILE CA C 61.061 0.1 1 344 41 41 ILE CB C 40.471 0.1 1 345 41 41 ILE CD1 C 14.740 0.1 1 346 41 41 ILE CG1 C 27.857 0.1 1 347 41 41 ILE CG2 C 18.040 0.1 1 348 41 41 ILE N N 128.841 0.1 1 349 42 42 ILE H H 8.380 0.01 1 350 42 42 ILE HA H 5.212 0.01 1 351 42 42 ILE HB H 2.502 0.01 1 352 42 42 ILE HD1 H 0.982 0.01 1 353 42 42 ILE HG12 H 0.983 0.01 2 354 42 42 ILE HG13 H 0.987 0.01 2 355 42 42 ILE HG2 H 0.717 0.01 1 356 42 42 ILE CA C 60.502 0.1 1 357 42 42 ILE CB C 38.000 0.1 1 358 42 42 ILE CD1 C 12.191 0.1 1 359 42 42 ILE CG1 C 28.693 0.1 1 360 42 42 ILE CG2 C 15.451 0.1 1 361 42 42 ILE N N 130.835 0.1 1 362 43 43 SER H H 9.288 0.01 1 363 43 43 SER HA H 4.710 0.01 1 364 43 43 SER HB2 H 3.719 0.01 2 365 43 43 SER HB3 H 3.611 0.01 2 366 43 43 SER CA C 57.008 0.1 1 367 43 43 SER CB C 65.875 0.1 1 368 43 43 SER N N 122.686 0.1 1 369 44 44 GLN H H 8.500 0.01 1 370 44 44 GLN HA H 4.880 0.01 1 371 44 44 GLN HB2 H 1.910 0.01 2 372 44 44 GLN HB3 H 1.760 0.01 2 373 44 44 GLN HE21 H 6.751 0.01 2 374 44 44 GLN HE22 H 7.336 0.01 2 375 44 44 GLN HG2 H 2.030 0.01 2 376 44 44 GLN HG3 H 2.200 0.01 2 377 44 44 GLN CA C 54.905 0.1 1 378 44 44 GLN CB C 31.775 0.1 1 379 44 44 GLN CG C 34.949 0.1 1 380 44 44 GLN N N 118.702 0.1 1 381 44 44 GLN NE2 N 111.058 0.1 1 382 45 45 GLU H H 8.524 0.01 1 383 45 45 GLU HA H 4.400 0.01 1 384 45 45 GLU HB2 H 1.540 0.01 2 385 45 45 GLU HB3 H 1.710 0.01 2 386 45 45 GLU HG2 H 1.950 0.01 2 387 45 45 GLU HG3 H 1.950 0.01 2 388 45 45 GLU CA C 54.456 0.1 1 389 45 45 GLU CB C 30.499 0.1 1 390 45 45 GLU CG C 35.517 0.1 1 391 45 45 GLU N N 126.336 0.1 1 392 46 46 GLY H H 8.979 0.01 1 393 46 46 GLY HA2 H 3.540 0.01 2 394 46 46 GLY HA3 H 3.874 0.01 2 395 46 46 GLY CA C 47.525 0.1 1 396 46 46 GLY N N 117.734 0.1 1 397 47 47 ASP H H 8.756 0.01 1 398 47 47 ASP HA H 4.510 0.01 1 399 47 47 ASP HB2 H 2.640 0.01 2 400 47 47 ASP HB3 H 2.640 0.01 2 401 47 47 ASP CA C 54.344 0.1 1 402 47 47 ASP CB C 40.350 0.1 1 403 47 47 ASP N N 127.315 0.1 1 404 48 48 LYS H H 7.786 0.01 1 405 48 48 LYS HA H 4.511 0.01 1 406 48 48 LYS HB2 H 1.587 0.01 2 407 48 48 LYS HB3 H 1.542 0.01 2 408 48 48 LYS HD2 H 1.310 0.01 2 409 48 48 LYS HD3 H 1.250 0.01 2 410 48 48 LYS HE2 H 2.750 0.01 2 411 48 48 LYS HE3 H 2.750 0.01 2 412 48 48 LYS HG2 H 1.370 0.01 2 413 48 48 LYS HG3 H 1.020 0.01 2 414 48 48 LYS CA C 54.330 0.1 1 415 48 48 LYS CB C 34.632 0.1 1 416 48 48 LYS CD C 28.701 0.1 1 417 48 48 LYS CE C 41.969 0.1 1 418 48 48 LYS CG C 24.552 0.1 1 419 48 48 LYS N N 119.140 0.1 1 420 49 49 VAL H H 8.590 0.01 1 421 49 49 VAL HA H 4.104 0.01 1 422 49 49 VAL HB H 0.799 0.01 1 423 49 49 VAL HG1 H 0.458 0.01 2 424 49 49 VAL HG2 H 0.604 0.01 2 425 49 49 VAL CA C 61.070 0.1 1 426 49 49 VAL CB C 32.277 0.1 1 427 49 49 VAL CG1 C 21.195 0.1 2 428 49 49 VAL CG2 C 21.575 0.1 2 429 49 49 VAL N N 125.848 0.1 1 430 50 50 VAL H H 8.590 0.01 1 431 50 50 VAL HA H 4.579 0.01 1 432 50 50 VAL HB H 1.740 0.01 1 433 50 50 VAL HG1 H 0.660 0.01 2 434 50 50 VAL HG2 H 0.509 0.01 2 435 50 50 VAL CA C 60.054 0.1 1 436 50 50 VAL CB C 33.745 0.1 1 437 50 50 VAL CG1 C 20.750 0.1 2 438 50 50 VAL CG2 C 20.566 0.1 2 439 50 50 VAL N N 125.654 0.1 1 440 51 51 ILE H H 8.683 0.01 1 441 51 51 ILE HA H 4.790 0.01 1 442 51 51 ILE HB H 1.730 0.01 1 443 51 51 ILE HD1 H 0.760 0.01 1 444 51 51 ILE HG12 H 0.970 0.01 2 445 51 51 ILE HG13 H 0.960 0.01 2 446 51 51 ILE HG2 H 0.563 0.01 1 447 51 51 ILE CA C 61.285 0.1 1 448 51 51 ILE CB C 39.166 0.1 1 449 51 51 ILE CD1 C 12.178 0.1 1 450 51 51 ILE CG1 C 26.784 0.1 1 451 51 51 ILE CG2 C 16.030 0.1 1 452 51 51 ILE N N 123.345 0.1 1 453 52 52 ARG H H 9.498 0.01 1 454 52 52 ARG HA H 5.132 0.01 1 455 52 52 ARG HB2 H 1.760 0.01 2 456 52 52 ARG HB3 H 1.640 0.01 2 457 52 52 ARG HD2 H 3.069 0.01 2 458 52 52 ARG HD3 H 3.069 0.01 2 459 52 52 ARG HG2 H 1.660 0.01 2 460 52 52 ARG HG3 H 1.430 0.01 2 461 52 52 ARG CA C 54.792 0.1 1 462 52 52 ARG CB C 32.703 0.1 1 463 52 52 ARG CD C 43.432 0.1 1 464 52 52 ARG CG C 28.604 0.1 1 465 52 52 ARG N N 133.017 0.1 1 466 53 53 THR H H 9.037 0.01 1 467 53 53 THR HA H 4.973 0.01 1 468 53 53 THR HB H 4.295 0.01 1 469 53 53 THR HG2 H 1.051 0.01 1 470 53 53 THR CA C 62.313 0.1 1 471 53 53 THR CB C 69.386 0.1 1 472 53 53 THR CG2 C 21.243 0.1 1 473 53 53 THR N N 122.096 0.1 1 474 54 54 LEU H H 9.709 0.01 1 475 54 54 LEU HA H 5.016 0.01 1 476 54 54 LEU HB2 H 1.340 0.01 2 477 54 54 LEU HB3 H 1.678 0.01 2 478 54 54 LEU HD1 H 0.771 0.01 2 479 54 54 LEU HD2 H 0.774 0.01 2 480 54 54 LEU HG H 1.460 0.01 1 481 54 54 LEU CA C 53.519 0.1 1 482 54 54 LEU CB C 43.424 0.1 1 483 54 54 LEU CD1 C 25.033 0.1 2 484 54 54 LEU CD2 C 25.033 0.1 2 485 54 54 LEU CG C 27.439 0.1 1 486 54 54 LEU N N 127.334 0.1 1 487 55 55 SER H H 8.576 0.01 1 488 55 55 SER HA H 4.888 0.01 1 489 55 55 SER HB2 H 3.955 0.01 2 490 55 55 SER HB3 H 4.050 0.01 2 491 55 55 SER CA C 58.165 0.1 1 492 55 55 SER CB C 68.197 0.1 1 493 55 55 SER N N 115.810 0.1 1 494 56 56 THR HA H 4.004 0.01 1 495 56 56 THR HB H 4.220 0.01 1 496 56 56 THR HG2 H 1.187 0.01 1 497 56 56 THR CA C 63.688 0.1 1 498 56 56 THR CB C 68.620 0.1 1 499 56 56 THR CG2 C 21.866 0.1 1 500 57 57 PHE H H 7.645 0.01 1 501 57 57 PHE HA H 4.532 0.01 1 502 57 57 PHE HB2 H 2.680 0.01 2 503 57 57 PHE HB3 H 3.082 0.01 2 504 57 57 PHE CA C 58.728 0.1 1 505 57 57 PHE CB C 40.745 0.1 1 506 57 57 PHE N N 121.312 0.1 1 507 58 58 LYS H H 6.970 0.01 1 508 58 58 LYS HA H 4.130 0.01 1 509 58 58 LYS HB2 H 1.337 0.01 2 510 58 58 LYS HB3 H 1.340 0.01 2 511 58 58 LYS HD2 H 1.466 0.01 2 512 58 58 LYS HD3 H 1.484 0.01 2 513 58 58 LYS HE2 H 2.681 0.01 2 514 58 58 LYS HE3 H 2.681 0.01 2 515 58 58 LYS HG2 H 0.830 0.01 2 516 58 58 LYS HG3 H 1.031 0.01 2 517 58 58 LYS CA C 55.688 0.1 1 518 58 58 LYS CB C 35.984 0.1 1 519 58 58 LYS CD C 29.478 0.1 1 520 58 58 LYS CE C 41.641 0.1 1 521 58 58 LYS CG C 24.364 0.1 1 522 58 58 LYS N N 116.468 0.1 1 523 59 59 ASN H H 8.439 0.01 1 524 59 59 ASN HA H 5.935 0.01 1 525 59 59 ASN HB2 H 2.590 0.01 2 526 59 59 ASN HB3 H 2.810 0.01 2 527 59 59 ASN HD21 H 7.376 0.01 2 528 59 59 ASN HD22 H 6.436 0.01 2 529 59 59 ASN CA C 51.651 0.1 1 530 59 59 ASN CB C 39.679 0.1 1 531 59 59 ASN N N 122.171 0.1 1 532 59 59 ASN ND2 N 111.529 0.1 1 533 60 60 THR H H 9.478 0.01 1 534 60 60 THR HA H 4.795 0.01 1 535 60 60 THR HB H 4.333 0.01 1 536 60 60 THR HG2 H 0.957 0.01 1 537 60 60 THR CA C 60.099 0.1 1 538 60 60 THR CB C 72.394 0.1 1 539 60 60 THR CG2 C 20.604 0.1 1 540 60 60 THR N N 112.634 0.1 1 541 61 61 GLU H H 8.688 0.01 1 542 61 61 GLU HA H 5.068 0.01 1 543 61 61 GLU HB2 H 1.830 0.01 2 544 61 61 GLU HB3 H 1.830 0.01 2 545 61 61 GLU HG2 H 1.984 0.01 2 546 61 61 GLU HG3 H 1.984 0.01 2 547 61 61 GLU CA C 56.359 0.1 1 548 61 61 GLU CB C 33.097 0.1 1 549 61 61 GLU CG C 36.905 0.1 1 550 61 61 GLU N N 123.264 0.1 1 551 62 62 ILE H H 8.378 0.01 1 552 62 62 ILE HA H 4.793 0.01 1 553 62 62 ILE HB H 1.825 0.01 1 554 62 62 ILE HD1 H 0.860 0.01 1 555 62 62 ILE HG12 H 1.620 0.01 2 556 62 62 ILE HG13 H 1.620 0.01 2 557 62 62 ILE HG2 H 1.200 0.01 1 558 62 62 ILE CA C 60.084 0.1 1 559 62 62 ILE CB C 42.030 0.1 1 560 62 62 ILE CD1 C 14.065 0.1 1 561 62 62 ILE CG1 C 25.907 0.1 1 562 62 62 ILE CG2 C 19.328 0.1 1 563 62 62 ILE N N 119.953 0.1 1 564 63 63 SER H H 8.129 0.01 1 565 63 63 SER HA H 5.210 0.01 1 566 63 63 SER HB2 H 3.388 0.01 2 567 63 63 SER HB3 H 3.507 0.01 2 568 63 63 SER CA C 55.917 0.1 1 569 63 63 SER CB C 65.210 0.1 1 570 63 63 SER N N 116.004 0.1 1 571 64 64 PHE H H 8.086 0.01 1 572 64 64 PHE HA H 4.620 0.01 1 573 64 64 PHE HB2 H 2.680 0.01 2 574 64 64 PHE HB3 H 1.620 0.01 2 575 64 64 PHE CA C 55.464 0.1 1 576 64 64 PHE CB C 40.549 0.1 1 577 64 64 PHE N N 120.125 0.1 1 578 65 65 GLN H H 8.873 0.01 1 579 65 65 GLN HA H 4.779 0.01 1 580 65 65 GLN HB2 H 1.810 0.01 2 581 65 65 GLN HB3 H 2.000 0.01 2 582 65 65 GLN HE21 H 7.549 0.01 2 583 65 65 GLN HE22 H 6.791 0.01 2 584 65 65 GLN HG2 H 2.310 0.01 2 585 65 65 GLN HG3 H 2.270 0.01 2 586 65 65 GLN CA C 53.896 0.1 1 587 65 65 GLN CB C 30.611 0.1 1 588 65 65 GLN CG C 34.652 0.1 1 589 65 65 GLN N N 118.282 0.1 1 590 65 65 GLN NE2 N 112.268 0.1 1 591 66 66 LEU H H 9.216 0.01 1 592 66 66 LEU HA H 4.395 0.01 1 593 66 66 LEU HB2 H 1.560 0.01 2 594 66 66 LEU HB3 H 1.770 0.01 2 595 66 66 LEU HD1 H 0.888 0.01 2 596 66 66 LEU HD2 H 0.738 0.01 2 597 66 66 LEU HG H 1.760 0.01 1 598 66 66 LEU CA C 56.471 0.1 1 599 66 66 LEU CB C 40.686 0.1 1 600 66 66 LEU CD1 C 26.282 0.1 2 601 66 66 LEU CD2 C 23.443 0.1 2 602 66 66 LEU CG C 27.124 0.1 1 603 66 66 LEU N N 127.213 0.1 1 604 67 67 GLY H H 9.540 0.01 1 605 67 67 GLY HA2 H 3.410 0.01 2 606 67 67 GLY HA3 H 4.200 0.01 2 607 67 67 GLY CA C 45.500 0.1 1 608 67 67 GLY N N 110.687 0.1 1 609 68 68 GLU H H 7.747 0.01 1 610 68 68 GLU HA H 4.757 0.01 1 611 68 68 GLU HB2 H 1.947 0.01 2 612 68 68 GLU HB3 H 1.947 0.01 2 613 68 68 GLU HG2 H 2.206 0.01 2 614 68 68 GLU HG3 H 2.206 0.01 2 615 68 68 GLU CA C 54.825 0.1 1 616 68 68 GLU CB C 31.608 0.1 1 617 68 68 GLU CG C 35.375 0.1 1 618 68 68 GLU N N 121.145 0.1 1 619 69 69 GLU H H 8.975 0.01 1 620 69 69 GLU HA H 4.978 0.01 1 621 69 69 GLU HB2 H 1.890 0.01 2 622 69 69 GLU HB3 H 1.890 0.01 2 623 69 69 GLU HG2 H 2.051 0.01 2 624 69 69 GLU HG3 H 2.054 0.01 2 625 69 69 GLU CA C 56.695 0.1 1 626 69 69 GLU CB C 31.004 0.1 1 627 69 69 GLU CG C 37.659 0.1 1 628 69 69 GLU N N 131.349 0.1 1 629 70 70 PHE H H 9.457 0.01 1 630 70 70 PHE HA H 5.130 0.01 1 631 70 70 PHE HB2 H 3.190 0.01 2 632 70 70 PHE HB3 H 3.230 0.01 2 633 70 70 PHE CA C 55.464 0.1 1 634 70 70 PHE CB C 41.806 0.1 1 635 70 70 PHE N N 124.130 0.1 1 636 71 71 ASP H H 8.520 0.01 1 637 71 71 ASP HA H 5.130 0.01 1 638 71 71 ASP HB2 H 2.579 0.01 2 639 71 71 ASP HB3 H 2.653 0.01 2 640 71 71 ASP CA C 54.188 0.1 1 641 71 71 ASP CB C 41.551 0.1 1 642 71 71 ASP N N 120.544 0.1 1 643 72 72 GLU H H 8.721 0.01 1 644 72 72 GLU HA H 4.700 0.01 1 645 72 72 GLU HB2 H 1.740 0.01 2 646 72 72 GLU HB3 H 1.726 0.01 2 647 72 72 GLU HG2 H 2.240 0.01 2 648 72 72 GLU HG3 H 2.240 0.01 2 649 72 72 GLU CA C 54.680 0.1 1 650 72 72 GLU CB C 33.521 0.1 1 651 72 72 GLU CG C 36.115 0.1 1 652 72 72 GLU N N 126.742 0.1 1 653 73 73 THR H H 9.015 0.01 1 654 73 73 THR HA H 5.317 0.01 1 655 73 73 THR HB H 3.946 0.01 1 656 73 73 THR HG2 H 1.146 0.01 1 657 73 73 THR CA C 61.644 0.1 1 658 73 73 THR CB C 69.379 0.1 1 659 73 73 THR CG2 C 21.479 0.1 1 660 73 73 THR N N 126.613 0.1 1 661 74 74 THR H H 8.914 0.01 1 662 74 74 THR HA H 4.346 0.01 1 663 74 74 THR HB H 4.279 0.01 1 664 74 74 THR HG1 H 5.960 0.01 1 665 74 74 THR HG2 H 0.899 0.01 1 666 74 74 THR CA C 61.722 0.1 1 667 74 74 THR CB C 70.871 0.1 1 668 74 74 THR CG2 C 23.759 0.1 1 669 74 74 THR N N 119.479 0.1 1 670 75 75 ALA H H 9.515 0.01 1 671 75 75 ALA HA H 3.828 0.01 1 672 75 75 ALA HB H 1.333 0.01 1 673 75 75 ALA CA C 54.680 0.1 1 674 75 75 ALA CB C 18.802 0.1 1 675 75 75 ALA N N 123.160 0.1 1 676 76 76 ASP H H 9.026 0.01 1 677 76 76 ASP HA H 4.424 0.01 1 678 76 76 ASP HB2 H 2.704 0.01 2 679 76 76 ASP HB3 H 2.036 0.01 2 680 76 76 ASP CA C 52.530 0.1 1 681 76 76 ASP CB C 38.646 0.1 1 682 76 76 ASP N N 111.166 0.1 1 683 77 77 ASP H H 7.936 0.01 1 684 77 77 ASP HA H 3.922 0.01 1 685 77 77 ASP HB2 H 2.637 0.01 2 686 77 77 ASP HB3 H 2.745 0.01 2 687 77 77 ASP CA C 56.148 0.1 1 688 77 77 ASP CB C 38.335 0.1 1 689 77 77 ASP N N 115.578 0.1 1 690 78 78 ARG H H 7.460 0.01 1 691 78 78 ARG HA H 4.117 0.01 1 692 78 78 ARG HB2 H 1.144 0.01 2 693 78 78 ARG HB3 H 0.506 0.01 2 694 78 78 ARG HD2 H 2.353 0.01 2 695 78 78 ARG HD3 H 0.262 0.01 2 696 78 78 ARG HG2 H 1.032 0.01 2 697 78 78 ARG HG3 H 0.816 0.01 2 698 78 78 ARG CA C 55.728 0.1 1 699 78 78 ARG CB C 30.916 0.1 1 700 78 78 ARG CD C 42.307 0.1 1 701 78 78 ARG CG C 24.390 0.1 1 702 78 78 ARG N N 117.297 0.1 1 703 79 79 ASN H H 8.707 0.01 1 704 79 79 ASN HA H 5.158 0.01 1 705 79 79 ASN HB2 H 2.690 0.01 2 706 79 79 ASN HB3 H 2.690 0.01 2 707 79 79 ASN HD21 H 7.547 0.01 2 708 79 79 ASN HD22 H 6.927 0.01 2 709 79 79 ASN CA C 52.820 0.1 1 710 79 79 ASN CB C 38.799 0.1 1 711 79 79 ASN N N 122.575 0.1 1 712 79 79 ASN ND2 N 114.044 0.1 1 713 80 80 CYS H H 9.167 0.01 1 714 80 80 CYS HA H 5.162 0.01 1 715 80 80 CYS HB2 H 2.785 0.01 2 716 80 80 CYS HB3 H 2.535 0.01 2 717 80 80 CYS CA C 57.413 0.1 1 718 80 80 CYS CB C 31.622 0.1 1 719 80 80 CYS N N 121.281 0.1 1 720 81 81 LYS H H 9.045 0.01 1 721 81 81 LYS HA H 4.840 0.01 1 722 81 81 LYS HB2 H 1.760 0.01 2 723 81 81 LYS HB3 H 1.760 0.01 2 724 81 81 LYS HD2 H 1.530 0.01 2 725 81 81 LYS HD3 H 1.530 0.01 2 726 81 81 LYS HE2 H 2.840 0.01 2 727 81 81 LYS HE3 H 2.842 0.01 2 728 81 81 LYS HG2 H 1.420 0.01 2 729 81 81 LYS HG3 H 1.342 0.01 2 730 81 81 LYS CA C 54.613 0.1 1 731 81 81 LYS CB C 33.298 0.1 1 732 81 81 LYS CD C 28.281 0.1 1 733 81 81 LYS CE C 42.122 0.1 1 734 81 81 LYS CG C 24.074 0.1 1 735 81 81 LYS N N 123.974 0.1 1 736 82 82 SER H H 9.059 0.01 1 737 82 82 SER HA H 5.712 0.01 1 738 82 82 SER HB2 H 2.031 0.01 2 739 82 82 SER HB3 H 3.115 0.01 2 740 82 82 SER CA C 56.721 0.1 1 741 82 82 SER CB C 67.331 0.1 1 742 82 82 SER N N 125.013 0.1 1 743 83 83 VAL H H 8.198 0.01 1 744 83 83 VAL HA H 4.089 0.01 1 745 83 83 VAL HB H 1.804 0.01 1 746 83 83 VAL HG1 H 0.720 0.01 2 747 83 83 VAL HG2 H 0.720 0.01 2 748 83 83 VAL CA C 61.474 0.1 1 749 83 83 VAL CB C 35.538 0.1 1 750 83 83 VAL CG1 C 20.757 0.1 2 751 83 83 VAL N N 117.933 0.1 1 752 84 84 VAL H H 9.754 0.01 1 753 84 84 VAL HA H 5.180 0.01 1 754 84 84 VAL HB H 0.966 0.01 1 755 84 84 VAL HG1 H 0.397 0.01 2 756 84 84 VAL HG2 H -0.489 0.01 2 757 84 84 VAL CA C 59.923 0.1 1 758 84 84 VAL CB C 32.277 0.1 1 759 84 84 VAL CG1 C 18.575 0.1 2 760 84 84 VAL CG2 C 21.607 0.1 2 761 84 84 VAL N N 131.437 0.1 1 762 85 85 SER H H 9.166 0.01 1 763 85 85 SER HA H 4.710 0.01 1 764 85 85 SER HB2 H 3.712 0.01 2 765 85 85 SER HB3 H 3.614 0.01 2 766 85 85 SER CA C 56.721 0.1 1 767 85 85 SER CB C 65.875 0.1 1 768 85 85 SER N N 121.237 0.1 1 769 86 86 LEU H H 8.787 0.01 1 770 86 86 LEU HA H 5.003 0.01 1 771 86 86 LEU HB2 H 1.346 0.01 2 772 86 86 LEU HB3 H 1.682 0.01 2 773 86 86 LEU HD1 H 0.770 0.01 2 774 86 86 LEU HD2 H 0.770 0.01 2 775 86 86 LEU HG H 1.442 0.01 1 776 86 86 LEU CA C 53.976 0.1 1 777 86 86 LEU CB C 43.561 0.1 1 778 86 86 LEU CD1 C 25.021 0.1 2 779 86 86 LEU CD2 C 25.021 0.1 2 780 86 86 LEU CG C 27.229 0.1 1 781 86 86 LEU N N 123.465 0.1 1 782 87 87 ASP H H 9.039 0.01 1 783 87 87 ASP HA H 4.762 0.01 1 784 87 87 ASP HB2 H 2.331 0.01 2 785 87 87 ASP HB3 H 2.609 0.01 2 786 87 87 ASP CA C 52.421 0.1 1 787 87 87 ASP CB C 41.555 0.1 1 788 87 87 ASP N N 127.388 0.1 1 789 88 88 GLY H H 8.796 0.01 1 790 88 88 GLY HA2 H 3.540 0.01 2 791 88 88 GLY HA3 H 3.979 0.01 2 792 88 88 GLY CA C 47.572 0.1 1 793 88 88 GLY N N 115.517 0.1 1 794 89 89 ASP H H 8.651 0.01 1 795 89 89 ASP HA H 4.710 0.01 1 796 89 89 ASP HB2 H 2.760 0.01 2 797 89 89 ASP HB3 H 2.760 0.01 2 798 89 89 ASP CA C 53.561 0.1 1 799 89 89 ASP CB C 40.574 0.1 1 800 89 89 ASP N N 126.933 0.1 1 801 90 90 LYS H H 7.904 0.01 1 802 90 90 LYS HA H 4.905 0.01 1 803 90 90 LYS HB2 H 1.911 0.01 2 804 90 90 LYS HB3 H 1.536 0.01 2 805 90 90 LYS HD2 H 1.530 0.01 2 806 90 90 LYS HD3 H 1.530 0.01 2 807 90 90 LYS HE2 H 2.887 0.01 2 808 90 90 LYS HE3 H 2.891 0.01 2 809 90 90 LYS HG2 H 1.290 0.01 2 810 90 90 LYS HG3 H 1.290 0.01 2 811 90 90 LYS CA C 55.431 0.1 1 812 90 90 LYS CB C 34.305 0.1 1 813 90 90 LYS CD C 29.332 0.1 1 814 90 90 LYS CE C 41.864 0.1 1 815 90 90 LYS CG C 24.915 0.1 1 816 90 90 LYS N N 119.746 0.1 1 817 91 91 LEU H H 8.456 0.01 1 818 91 91 LEU HA H 4.798 0.01 1 819 91 91 LEU HB2 H 0.993 0.01 2 820 91 91 LEU HB3 H 0.596 0.01 2 821 91 91 LEU HD1 H 0.321 0.01 2 822 91 91 LEU HD2 H 0.195 0.01 2 823 91 91 LEU HG H 0.867 0.01 1 824 91 91 LEU CA C 53.449 0.1 1 825 91 91 LEU CB C 44.089 0.1 1 826 91 91 LEU CD1 C 24.221 0.1 2 827 91 91 LEU CD2 C 24.260 0.1 2 828 91 91 LEU CG C 26.200 0.1 1 829 91 91 LEU N N 123.495 0.1 1 830 92 92 VAL H H 9.614 0.01 1 831 92 92 VAL HA H 4.551 0.01 1 832 92 92 VAL HB H 1.989 0.01 1 833 92 92 VAL HG1 H 0.793 0.01 2 834 92 92 VAL HG2 H 0.890 0.01 2 835 92 92 VAL CA C 62.741 0.1 1 836 92 92 VAL CB C 33.466 0.1 1 837 92 92 VAL CG1 C 21.019 0.1 2 838 92 92 VAL N N 131.318 0.1 1 839 93 93 HIS H H 9.146 0.01 1 840 93 93 HIS HA H 5.386 0.01 1 841 93 93 HIS HB2 H 2.714 0.01 2 842 93 93 HIS HB3 H 3.350 0.01 2 843 93 93 HIS CA C 52.423 0.1 1 844 93 93 HIS CB C 36.910 0.1 1 845 93 93 HIS N N 131.821 0.1 1 846 94 94 ILE H H 9.241 0.01 1 847 94 94 ILE HA H 4.480 0.01 1 848 94 94 ILE HB H 1.662 0.01 1 849 94 94 ILE HD1 H 0.686 0.01 1 850 94 94 ILE HG12 H 1.456 0.01 2 851 94 94 ILE HG13 H 0.931 0.01 2 852 94 94 ILE HG2 H 0.830 0.01 1 853 94 94 ILE CA C 60.415 0.1 1 854 94 94 ILE CB C 40.378 0.1 1 855 94 94 ILE CD1 C 13.447 0.1 1 856 94 94 ILE CG1 C 28.175 0.1 1 857 94 94 ILE CG2 C 17.659 0.1 1 858 94 94 ILE N N 127.055 0.1 1 859 95 95 GLN H H 8.522 0.01 1 860 95 95 GLN HA H 4.896 0.01 1 861 95 95 GLN HB2 H 1.680 0.01 2 862 95 95 GLN HB3 H 1.770 0.01 2 863 95 95 GLN HE21 H 7.007 0.01 2 864 95 95 GLN HE22 H 6.466 0.01 2 865 95 95 GLN HG2 H 2.162 0.01 2 866 95 95 GLN HG3 H 2.162 0.01 2 867 95 95 GLN CA C 54.680 0.1 1 868 95 95 GLN CB C 32.514 0.1 1 869 95 95 GLN N N 126.314 0.1 1 870 95 95 GLN NE2 N 113.499 0.1 1 871 96 96 LYS H H 8.693 0.01 1 872 96 96 LYS HA H 5.493 0.01 1 873 96 96 LYS HB2 H 1.900 0.01 2 874 96 96 LYS HB3 H 1.860 0.01 2 875 96 96 LYS HD2 H 1.560 0.01 2 876 96 96 LYS HD3 H 1.543 0.01 2 877 96 96 LYS HE2 H 2.750 0.01 2 878 96 96 LYS HE3 H 2.750 0.01 2 879 96 96 LYS HG2 H 1.330 0.01 2 880 96 96 LYS HG3 H 1.390 0.01 2 881 96 96 LYS CA C 56.029 0.1 1 882 96 96 LYS CB C 35.089 0.1 1 883 96 96 LYS CD C 29.499 0.1 1 884 96 96 LYS CE C 42.698 0.1 1 885 96 96 LYS CG C 25.653 0.1 1 886 96 96 LYS N N 121.330 0.1 1 887 97 97 TRP H H 8.376 0.01 1 888 97 97 TRP HA H 4.846 0.01 1 889 97 97 TRP HB2 H 3.060 0.01 2 890 97 97 TRP HB3 H 3.689 0.01 2 891 97 97 TRP HE1 H 10.169 0.01 1 892 97 97 TRP CA C 57.255 0.1 1 893 97 97 TRP CB C 33.013 0.1 1 894 97 97 TRP N N 128.697 0.1 1 895 97 97 TRP NE1 N 129.881 0.1 1 896 98 98 ASP H H 9.221 0.01 1 897 98 98 ASP HA H 4.150 0.01 1 898 98 98 ASP HB2 H 2.230 0.01 2 899 98 98 ASP HB3 H 2.680 0.01 2 900 98 98 ASP CA C 55.128 0.1 1 901 98 98 ASP CB C 41.022 0.1 1 902 98 98 ASP N N 122.757 0.1 1 903 99 99 GLY H H 8.392 0.01 1 904 99 99 GLY HA2 H 3.462 0.01 2 905 99 99 GLY HA3 H 3.862 0.01 2 906 99 99 GLY CA C 46.060 0.1 1 907 99 99 GLY N N 104.482 0.1 1 908 100 100 LYS H H 8.409 0.01 1 909 100 100 LYS HA H 4.250 0.01 1 910 100 100 LYS HB2 H 0.100 0.01 2 911 100 100 LYS HB3 H 0.980 0.01 2 912 100 100 LYS HD2 H 1.559 0.01 2 913 100 100 LYS HD3 H 1.559 0.01 2 914 100 100 LYS HE2 H 2.780 0.01 2 915 100 100 LYS HE3 H 2.700 0.01 2 916 100 100 LYS HG2 H 1.239 0.01 2 917 100 100 LYS HG3 H 1.170 0.01 2 918 100 100 LYS CA C 54.858 0.1 1 919 100 100 LYS CB C 34.590 0.1 1 920 100 100 LYS CD C 29.437 0.1 1 921 100 100 LYS CE C 42.282 0.1 1 922 100 100 LYS CG C 24.390 0.1 1 923 100 100 LYS N N 123.464 0.1 1 924 101 101 GLU H H 8.121 0.01 1 925 101 101 GLU HA H 5.669 0.01 1 926 101 101 GLU HB2 H 1.802 0.01 2 927 101 101 GLU HB3 H 1.803 0.01 2 928 101 101 GLU HG2 H 1.992 0.01 2 929 101 101 GLU HG3 H 1.992 0.01 2 930 101 101 GLU CA C 55.151 0.1 1 931 101 101 GLU CB C 34.039 0.1 1 932 101 101 GLU CG C 36.321 0.1 1 933 101 101 GLU N N 119.201 0.1 1 934 102 102 THR H H 9.017 0.01 1 935 102 102 THR HA H 5.206 0.01 1 936 102 102 THR HB H 4.411 0.01 1 937 102 102 THR HG2 H 1.111 0.01 1 938 102 102 THR CA C 59.541 0.1 1 939 102 102 THR CB C 72.126 0.1 1 940 102 102 THR CG2 C 20.154 0.1 1 941 102 102 THR N N 118.092 0.1 1 942 103 103 ASN H H 8.026 0.01 1 943 103 103 ASN HA H 5.534 0.01 1 944 103 103 ASN HB2 H 2.304 0.01 2 945 103 103 ASN HB3 H 2.566 0.01 2 946 103 103 ASN HD21 H 7.804 0.01 2 947 103 103 ASN HD22 H 6.867 0.01 2 948 103 103 ASN CA C 51.657 0.1 1 949 103 103 ASN CB C 43.597 0.1 1 950 103 103 ASN N N 120.720 0.1 1 951 103 103 ASN ND2 N 116.494 0.1 1 952 104 104 PHE H H 9.301 0.01 1 953 104 104 PHE HA H 5.852 0.01 1 954 104 104 PHE HB2 H 3.098 0.01 2 955 104 104 PHE HB3 H 2.784 0.01 2 956 104 104 PHE CA C 52.028 0.1 1 957 104 104 PHE CB C 41.274 0.1 1 958 104 104 PHE N N 119.943 0.1 1 959 105 105 VAL H H 9.307 0.01 1 960 105 105 VAL HA H 4.791 0.01 1 961 105 105 VAL HB H 1.960 0.01 1 962 105 105 VAL HG1 H 0.860 0.01 2 963 105 105 VAL HG2 H 1.007 0.01 2 964 105 105 VAL CA C 61.611 0.1 1 965 105 105 VAL CB C 34.081 0.1 1 966 105 105 VAL CG1 C 21.779 0.1 2 967 105 105 VAL N N 127.799 0.1 1 968 106 106 ARG H H 9.267 0.01 1 969 106 106 ARG HA H 5.273 0.01 1 970 106 106 ARG HB2 H 1.470 0.01 2 971 106 106 ARG HG2 H 1.184 0.01 2 972 106 106 ARG HG3 H 1.574 0.01 2 973 106 106 ARG CA C 55.538 0.1 1 974 106 106 ARG CB C 34.407 0.1 1 975 106 106 ARG CD C 42.073 0.1 1 976 106 106 ARG CG C 24.828 0.1 1 977 106 106 ARG N N 127.805 0.1 1 978 107 107 GLU H H 8.948 0.01 1 979 107 107 GLU HA H 5.001 0.01 1 980 107 107 GLU HB2 H 1.918 0.01 2 981 107 107 GLU HB3 H 1.918 0.01 2 982 107 107 GLU HG2 H 2.110 0.01 2 983 107 107 GLU HG3 H 2.110 0.01 2 984 107 107 GLU CA C 54.120 0.1 1 985 107 107 GLU CB C 34.906 0.1 1 986 107 107 GLU CG C 36.799 0.1 1 987 107 107 GLU N N 121.475 0.1 1 988 108 108 ILE H H 9.043 0.01 1 989 108 108 ILE HA H 4.838 0.01 1 990 108 108 ILE HB H 1.674 0.01 1 991 108 108 ILE HD1 H 0.099 0.01 1 992 108 108 ILE HG12 H 0.455 0.01 2 993 108 108 ILE HG13 H 0.568 0.01 2 994 108 108 ILE HG2 H 0.643 0.01 1 995 108 108 ILE CA C 57.861 0.1 1 996 108 108 ILE CB C 35.478 0.1 1 997 108 108 ILE CD1 C 10.824 0.1 1 998 108 108 ILE CG1 C 25.441 0.1 1 999 108 108 ILE CG2 C 16.713 0.1 1 1000 108 108 ILE N N 124.357 0.1 1 1001 109 109 LYS H H 9.119 0.01 1 1002 109 109 LYS HA H 4.510 0.01 1 1003 109 109 LYS HB2 H 1.480 0.01 2 1004 109 109 LYS HB3 H 1.623 0.01 2 1005 109 109 LYS HD2 H 1.552 0.01 2 1006 109 109 LYS HD3 H 1.543 0.01 2 1007 109 109 LYS HE2 H 2.819 0.01 2 1008 109 109 LYS HE3 H 2.823 0.01 2 1009 109 109 LYS HG2 H 1.210 0.01 2 1010 109 109 LYS HG3 H 1.210 0.01 2 1011 109 109 LYS CA C 54.953 0.1 1 1012 109 109 LYS CB C 34.760 0.1 1 1013 109 109 LYS CD C 29.022 0.1 1 1014 109 109 LYS CE C 41.951 0.1 1 1015 109 109 LYS CG C 24.406 0.1 1 1016 109 109 LYS N N 129.049 0.1 1 1017 110 110 ASP H H 9.490 0.01 1 1018 110 110 ASP HA H 4.221 0.01 1 1019 110 110 ASP HB2 H 2.884 0.01 2 1020 110 110 ASP HB3 H 2.540 0.01 2 1021 110 110 ASP CA C 55.240 0.1 1 1022 110 110 ASP CB C 39.747 0.1 1 1023 111 111 GLY H H 8.314 0.01 1 1024 111 111 GLY HA2 H 3.590 0.01 2 1025 111 111 GLY HA3 H 4.151 0.01 2 1026 111 111 GLY CA C 45.634 0.1 1 1027 111 111 GLY N N 103.467 0.1 1 1028 112 112 LYS H H 7.933 0.01 1 1029 112 112 LYS HA H 5.030 0.01 1 1030 112 112 LYS HB2 H 1.839 0.01 2 1031 112 112 LYS HB3 H 2.087 0.01 2 1032 112 112 LYS HD2 H 1.660 0.01 2 1033 112 112 LYS HD3 H 1.660 0.01 2 1034 112 112 LYS HE2 H 2.967 0.01 2 1035 112 112 LYS HE3 H 2.967 0.01 2 1036 112 112 LYS HG2 H 1.540 0.01 2 1037 112 112 LYS HG3 H 1.540 0.01 2 1038 112 112 LYS CA C 54.904 0.1 1 1039 112 112 LYS CB C 34.516 0.1 1 1040 112 112 LYS CD C 29.338 0.1 1 1041 112 112 LYS CE C 42.282 0.1 1 1042 112 112 LYS CG C 25.631 0.1 1 1043 112 112 LYS N N 121.901 0.1 1 1044 113 113 MET H H 8.130 0.01 1 1045 113 113 MET HA H 4.870 0.01 1 1046 113 113 MET HB2 H 1.740 0.01 2 1047 113 113 MET HB3 H 1.061 0.01 2 1048 113 113 MET CA C 54.568 0.1 1 1049 113 113 MET CB C 33.298 0.1 1 1050 113 113 MET N N 122.577 0.1 1 1051 114 114 VAL H H 9.227 0.01 1 1052 114 114 VAL HA H 4.482 0.01 1 1053 114 114 VAL HB H 1.737 0.01 1 1054 114 114 VAL HG1 H 0.534 0.01 2 1055 114 114 VAL HG2 H 0.670 0.01 2 1056 114 114 VAL CA C 60.723 0.1 1 1057 114 114 VAL CB C 33.074 0.1 1 1058 114 114 VAL CG1 C 20.814 0.1 2 1059 114 114 VAL CG2 C 20.814 0.1 2 1060 114 114 VAL N N 129.328 0.1 1 1061 115 115 MET H H 9.812 0.01 1 1062 115 115 MET HA H 5.700 0.01 1 1063 115 115 MET HB2 H 1.470 0.01 2 1064 115 115 MET HB3 H 2.241 0.01 2 1065 115 115 MET HE H 1.980 0.01 1 1066 115 115 MET HG2 H 2.010 0.01 2 1067 115 115 MET HG3 H 2.010 0.01 2 1068 115 115 MET CA C 53.113 0.1 1 1069 115 115 MET CB C 38.038 0.1 1 1070 115 115 MET CG C 32.059 0.1 1 1071 115 115 MET N N 130.630 0.1 1 1072 116 116 THR H H 9.315 0.01 1 1073 116 116 THR HA H 4.980 0.01 1 1074 116 116 THR HB H 3.855 0.01 1 1075 116 116 THR HG2 H 1.047 0.01 1 1076 116 116 THR CA C 62.567 0.1 1 1077 116 116 THR CB C 69.402 0.1 1 1078 116 116 THR CG2 C 21.535 0.1 1 1079 116 116 THR N N 125.618 0.1 1 1080 117 117 LEU H H 9.898 0.01 1 1081 117 117 LEU HA H 5.220 0.01 1 1082 117 117 LEU HB2 H 0.798 0.01 2 1083 117 117 LEU HB3 H 1.004 0.01 2 1084 117 117 LEU HD1 H 0.537 0.01 2 1085 117 117 LEU HD2 H 0.320 0.01 2 1086 117 117 LEU HG H 1.178 0.01 1 1087 117 117 LEU CA C 55.912 0.1 1 1088 117 117 LEU CB C 41.846 0.1 1 1089 117 117 LEU CD1 C 26.748 0.1 2 1090 117 117 LEU CD2 C 28.432 0.1 2 1091 117 117 LEU CG C 28.535 0.1 1 1092 117 117 LEU N N 133.286 0.1 1 1093 118 118 THR H H 8.854 0.01 1 1094 118 118 THR HA H 5.400 0.01 1 1095 118 118 THR HB H 3.955 0.01 1 1096 118 118 THR HG1 H 6.130 0.01 1 1097 118 118 THR HG2 H 1.153 0.01 1 1098 118 118 THR CA C 62.319 0.1 1 1099 118 118 THR CB C 70.913 0.1 1 1100 118 118 THR CG2 C 21.402 0.1 1 1101 118 118 THR N N 117.210 0.1 1 1102 119 119 PHE H H 9.746 0.01 1 1103 119 119 PHE HA H 5.140 0.01 1 1104 119 119 PHE HB2 H 3.120 0.01 2 1105 119 119 PHE HB3 H 2.810 0.01 2 1106 119 119 PHE CA C 57.617 0.1 1 1107 119 119 PHE CB C 41.022 0.1 1 1108 119 119 PHE N N 132.295 0.1 1 1109 120 120 GLY H H 9.130 0.01 1 1110 120 120 GLY HA2 H 3.343 0.01 2 1111 120 120 GLY HA3 H 3.597 0.01 2 1112 120 120 GLY CA C 47.291 0.1 1 1113 120 120 GLY N N 119.947 0.1 1 1114 121 121 ASP H H 8.610 0.01 1 1115 121 121 ASP HA H 4.540 0.01 1 1116 121 121 ASP HB2 H 2.640 0.01 2 1117 121 121 ASP HB3 H 2.640 0.01 2 1118 121 121 ASP CA C 54.034 0.1 1 1119 121 121 ASP CB C 40.686 0.1 1 1120 121 121 ASP N N 126.784 0.1 1 1121 122 122 VAL H H 8.477 0.01 1 1122 122 122 VAL HA H 4.007 0.01 1 1123 122 122 VAL HB H 2.419 0.01 1 1124 122 122 VAL HG1 H 0.902 0.01 2 1125 122 122 VAL HG2 H 1.000 0.01 2 1126 122 122 VAL CA C 63.651 0.1 1 1127 122 122 VAL CB C 32.223 0.1 1 1128 122 122 VAL CG1 C 21.561 0.1 2 1129 122 122 VAL CG2 C 21.561 0.1 2 1130 122 122 VAL N N 124.201 0.1 1 1131 123 123 VAL H H 8.350 0.01 1 1132 123 123 VAL HA H 5.331 0.01 1 1133 123 123 VAL HB H 1.770 0.01 1 1134 123 123 VAL HG1 H 0.755 0.01 2 1135 123 123 VAL HG2 H 0.860 0.01 2 1136 123 123 VAL CA C 60.401 0.1 1 1137 123 123 VAL CB C 34.861 0.1 1 1138 123 123 VAL CG1 C 21.272 0.1 2 1139 123 123 VAL CG2 C 21.445 0.1 2 1140 123 123 VAL N N 128.033 0.1 1 1141 124 124 ALA H H 9.687 0.01 1 1142 124 124 ALA HA H 5.183 0.01 1 1143 124 124 ALA HB H 1.332 0.01 1 1144 124 124 ALA CA C 49.866 0.1 1 1145 124 124 ALA CB C 22.484 0.1 1 1146 124 124 ALA N N 131.242 0.1 1 1147 125 125 VAL H H 8.551 0.01 1 1148 125 125 VAL HA H 5.070 0.01 1 1149 125 125 VAL HB H 1.740 0.01 1 1150 125 125 VAL HG1 H 0.640 0.01 2 1151 125 125 VAL HG2 H 0.810 0.01 2 1152 125 125 VAL CA C 61.036 0.1 1 1153 125 125 VAL CB C 35.425 0.1 1 1154 125 125 VAL CG1 C 21.376 0.1 2 1155 125 125 VAL N N 119.514 0.1 1 1156 126 126 ARG H H 9.527 0.01 1 1157 126 126 ARG HA H 4.792 0.01 1 1158 126 126 ARG HB2 H 1.315 0.01 2 1159 126 126 ARG HB3 H 1.370 0.01 2 1160 126 126 ARG HG2 H 1.057 0.01 2 1161 126 126 ARG HG3 H 1.680 0.01 2 1162 126 126 ARG CA C 54.687 0.1 1 1163 126 126 ARG CB C 35.356 0.1 1 1164 126 126 ARG CD C 42.264 0.1 1 1165 126 126 ARG CG C 29.144 0.1 1 1166 126 126 ARG N N 129.401 0.1 1 1167 127 127 HIS H H 8.620 0.01 1 1168 127 127 HIS HA H 5.297 0.01 1 1169 127 127 HIS HB2 H 2.770 0.01 2 1170 127 127 HIS HB3 H 2.886 0.01 2 1171 127 127 HIS CA C 55.576 0.1 1 1172 127 127 HIS CB C 34.337 0.1 1 1173 127 127 HIS N N 122.411 0.1 1 1174 128 128 TYR H H 9.472 0.01 1 1175 128 128 TYR HA H 5.466 0.01 1 1176 128 128 TYR HB2 H 2.790 0.01 2 1177 128 128 TYR HB3 H 3.034 0.01 2 1178 128 128 TYR CA C 56.387 0.1 1 1179 128 128 TYR CB C 42.701 0.1 1 1180 128 128 TYR N N 120.299 0.1 1 1181 129 129 GLU H H 9.150 0.01 1 1182 129 129 GLU HA H 5.380 0.01 1 1183 129 129 GLU HB2 H 1.996 0.01 2 1184 129 129 GLU HB3 H 2.100 0.01 2 1185 129 129 GLU HG2 H 2.338 0.01 2 1186 129 129 GLU HG3 H 2.338 0.01 2 1187 129 129 GLU CA C 53.561 0.1 1 1188 129 129 GLU CB C 33.633 0.1 1 1189 129 129 GLU CG C 36.607 0.1 1 1190 129 129 GLU N N 120.659 0.1 1 1191 130 130 LYS H H 9.194 0.01 1 1192 130 130 LYS HA H 4.060 0.01 1 1193 130 130 LYS HB2 H 1.410 0.01 2 1194 130 130 LYS HB3 H 1.410 0.01 2 1195 130 130 LYS HD2 H 1.188 0.01 2 1196 130 130 LYS HD3 H 1.270 0.01 2 1197 130 130 LYS HE2 H 2.430 0.01 2 1198 130 130 LYS HE3 H 2.660 0.01 2 1199 130 130 LYS HG2 H 0.309 0.01 2 1200 130 130 LYS HG3 H 0.780 0.01 2 1201 130 130 LYS CA C 57.367 0.1 1 1202 130 130 LYS CB C 32.650 0.1 1 1203 130 130 LYS CD C 29.227 0.1 1 1204 130 130 LYS CE C 42.282 0.1 1 1205 130 130 LYS CG C 25.583 0.1 1 1206 130 130 LYS N N 125.569 0.1 1 1207 131 131 ALA H H 8.475 0.01 1 1208 131 131 ALA HA H 4.048 0.01 1 1209 131 131 ALA HB H 1.131 0.01 1 1210 131 131 ALA CA C 52.998 0.1 1 1211 131 131 ALA CB C 20.691 0.1 1 1212 131 131 ALA N N 133.893 0.1 1 stop_ save_