data_5083 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments for human epidermal-type fatty acid-binding protein (E-FABP) ; _BMRB_accession_number 5083 _BMRB_flat_file_name bmr5083.str _Entry_type original _Submission_date 2001-07-17 _Accession_date 2001-07-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gutierrez-Gonzalez Luis H. . 2 Ludwig Christian . . 3 Hohoff Carsten . . 4 Rademacher Martin . . 5 Hanhoff Thorsten . . 6 Rueterjans Heinz . . 7 Spener Friedrich . . 8 Luecke Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 810 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-18 original author 'Original release.' 2002-06-26 update author 'Update the database loop.' stop_ _Original_release_date 2001-07-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Backbone Dynamics of Human Epidermal-Type Fatty Acid-Binding Protein (E-FABP) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12049637 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gutierrez-Gonzalez Luis H. . 2 Ludwig Christian . . 3 Hohoff Carsten . . 4 Rademacher Martin . . 5 Hanhoff Thorsten . . 6 Rueterjans Heinz . . 7 Spener Friedrich . . 8 Luecke Christian . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 364 _Journal_issue 'Pt 3' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 725 _Page_last 737 _Year 2002 _Details . loop_ _Keyword 'Lipid binding protein' 'fatty acid carrier' stop_ save_ ################################## # Molecular system description # ################################## save_system_E-FABP _Saveframe_category molecular_system _Mol_system_name 'Epidermal-type fatty acid binding protein' _Abbreviation_common E-FABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label E-FABP $E-FABP stearate $STE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'disulfide bound and free' loop_ _Biological_function 'fatty acid carrier' 'lipid binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_E-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Epidermal-type fatty acid binding protein' _Abbreviation_common E-FABP _Molecular_mass 15164 _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MATVQQLEGRWRLVDSKGFD EYMKELGVGIALRKMGAMAK PDCIITCDGKNLTIKTESTL KTTQFSCTLGEKFEETTADG RKTQTVCNFTDGALVQHQEW DGKESTITRKLKDGKLVVEC VMNNVTCTRIYEKVE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 VAL 5 GLN 6 GLN 7 LEU 8 GLU 9 GLY 10 ARG 11 TRP 12 ARG 13 LEU 14 VAL 15 ASP 16 SER 17 LYS 18 GLY 19 PHE 20 ASP 21 GLU 22 TYR 23 MET 24 LYS 25 GLU 26 LEU 27 GLY 28 VAL 29 GLY 30 ILE 31 ALA 32 LEU 33 ARG 34 LYS 35 MET 36 GLY 37 ALA 38 MET 39 ALA 40 LYS 41 PRO 42 ASP 43 CYS 44 ILE 45 ILE 46 THR 47 CYS 48 ASP 49 GLY 50 LYS 51 ASN 52 LEU 53 THR 54 ILE 55 LYS 56 THR 57 GLU 58 SER 59 THR 60 LEU 61 LYS 62 THR 63 THR 64 GLN 65 PHE 66 SER 67 CYS 68 THR 69 LEU 70 GLY 71 GLU 72 LYS 73 PHE 74 GLU 75 GLU 76 THR 77 THR 78 ALA 79 ASP 80 GLY 81 ARG 82 LYS 83 THR 84 GLN 85 THR 86 VAL 87 CYS 88 ASN 89 PHE 90 THR 91 ASP 92 GLY 93 ALA 94 LEU 95 VAL 96 GLN 97 HIS 98 GLN 99 GLU 100 TRP 101 ASP 102 GLY 103 LYS 104 GLU 105 SER 106 THR 107 ILE 108 THR 109 ARG 110 LYS 111 LEU 112 LYS 113 ASP 114 GLY 115 LYS 116 LEU 117 VAL 118 VAL 119 GLU 120 CYS 121 VAL 122 MET 123 ASN 124 ASN 125 VAL 126 THR 127 CYS 128 THR 129 ARG 130 ILE 131 TYR 132 GLU 133 LYS 134 VAL 135 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 7107 'human keratinocyte fatty-acid binding protein' 100.00 135 100.00 100.00 4.88e-73 PDB 1B56 'Human Recombinant Epidermal Fatty Acid Binding Protein' 100.00 135 100.00 100.00 4.88e-73 PDB 1JJJ 'Solution Structure Of Recombinant Human Epidermal-Type Fatty Acid Binding Protein' 100.00 135 100.00 100.00 4.88e-73 DBJ BAG34797 'unnamed protein product [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 GenBank AAA58467 'fatty acid binding protein homologue' 100.00 135 100.00 100.00 4.88e-73 GenBank AAH19385 'Fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 GenBank AAH70303 'Fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 GenBank AAP36117 'fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 GenBank AAX41860 'fatty acid binding protein 5 [synthetic construct]' 100.00 135 100.00 100.00 4.88e-73 REF NP_001435 'fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 REF XP_001091773 'PREDICTED: fatty acid binding protein 5 (psoriasis-associated) [Macaca mulatta]' 100.00 135 98.52 100.00 5.62e-72 REF XP_001127657 'PREDICTED: similar to fatty acid binding protein homologue [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 REF XP_001128089 'PREDICTED: similar to fatty acid binding protein homologue [Homo sapiens]' 100.00 135 100.00 100.00 4.88e-73 REF XP_001168193 'PREDICTED: fatty acid binding protein 5 (psoriasis-associated) isoform 1 [Pan troglodytes]' 100.00 135 100.00 100.00 4.88e-73 SWISS-PROT Q01469 'Fatty acid-binding protein, epidermal (E-FABP)' 100.00 135 100.00 100.00 4.88e-73 stop_ save_ ############# # Ligands # ############# save_STE _Saveframe_category ligand _Mol_type non-polymer _Name_common "STE (STEARIC ACID)" _BMRB_code . _PDB_code STE _Molecular_mass 284.477 _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 Thu Jun 9 13:42:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 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 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 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 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 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 . ? 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 ? ? 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 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? 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 ? ? 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 _Organ _Tissue _Cell_type $E-FABP human 9606 Eukaryota Metazoa homo sapiens skin epidermis keratinocyte stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $E-FABP 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET3d 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $E-FABP . mM 1.5 2.0 . $STE . mM 1.5 2.0 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $E-FABP . mM 1.5 2.0 [U-15N] $STE . mM 1.5 2.0 . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 1.3 loop_ _Task 'data acquisition' 'data processing' stop_ _Details Bruker save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task 'data analysis' stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_HTQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HTQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-1H TOCSY' '1H-1H NOESY' '1H-15N HSQC' '1H-15N HTQC' '1H-15N TOCSY-HSQC' '1H-15N NOESY-HSQC' stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name E-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 . 3 THR H H 8.23 0.01 1 2 . 3 THR HA H 4.55 0.01 1 3 . 3 THR HB H 4.42 0.01 1 4 . 3 THR HG2 H 1.17 0.01 1 5 . 3 THR N N 115.3 0.15 1 6 . 4 VAL H H 8.16 0.01 1 7 . 4 VAL HA H 3.07 0.01 1 8 . 4 VAL HB H 1.04 0.01 1 9 . 4 VAL HG1 H 0.61 0.01 1 10 . 4 VAL HG2 H 0.75 0.01 1 11 . 4 VAL N N 123.0 0.15 1 12 . 5 GLN H H 8.12 0.01 1 13 . 5 GLN HA H 3.91 0.01 1 14 . 5 GLN HB2 H 1.92 0.01 1 15 . 5 GLN HB3 H 2.05 0.01 1 16 . 5 GLN HG2 H 2.62 0.01 1 17 . 5 GLN HG3 H 2.26 0.01 1 18 . 5 GLN HE21 H 7.42 0.01 1 19 . 5 GLN HE22 H 6.69 0.01 1 20 . 5 GLN N N 119.0 0.15 1 21 . 5 GLN NE2 N 111.2 0.15 1 22 . 6 GLN H H 7.47 0.01 1 23 . 6 GLN HA H 4.15 0.01 1 24 . 6 GLN HB2 H 2.27 0.01 2 25 . 6 GLN HB3 H 2.17 0.01 2 26 . 6 GLN HG2 H 2.42 0.01 1 27 . 6 GLN HG3 H 2.52 0.01 1 28 . 6 GLN HE21 H 7.62 0.01 1 29 . 6 GLN HE22 H 6.95 0.01 1 30 . 6 GLN N N 116.7 0.15 1 31 . 6 GLN NE2 N 112.4 0.15 1 32 . 7 LEU H H 7.65 0.01 1 33 . 7 LEU HA H 4.28 0.01 1 34 . 7 LEU HB2 H 1.61 0.01 1 35 . 7 LEU HB3 H 1.73 0.01 1 36 . 7 LEU HG H 1.48 0.01 1 37 . 7 LEU HD1 H 0.85 0.01 1 38 . 7 LEU HD2 H 0.58 0.01 1 39 . 7 LEU N N 116.1 0.15 1 40 . 8 GLU H H 7.20 0.01 1 41 . 8 GLU HA H 4.01 0.01 1 42 . 8 GLU HB2 H 2.18 0.01 1 43 . 8 GLU HB3 H 2.08 0.01 1 44 . 8 GLU HG2 H 2.01 0.01 1 45 . 8 GLU HG3 H 2.78 0.01 1 46 . 8 GLU N N 115.3 0.15 1 47 . 9 GLY H H 8.66 0.01 1 48 . 9 GLY HA2 H 3.66 0.01 1 49 . 9 GLY HA3 H 4.04 0.01 1 50 . 9 GLY N N 109.8 0.15 1 51 . 10 ARG H H 8.20 0.01 1 52 . 10 ARG HA H 4.86 0.01 1 53 . 10 ARG HB2 H 1.72 0.01 2 54 . 10 ARG HB3 H 1.58 0.01 2 55 . 10 ARG HG2 H 1.30 0.01 2 56 . 10 ARG HG3 H 1.17 0.01 2 57 . 10 ARG HD2 H 3.37 0.01 1 58 . 10 ARG HD3 H 2.84 0.01 1 59 . 10 ARG HE H 7.50 0.01 1 60 . 10 ARG N N 119.8 0.15 1 61 . 10 ARG NE N 82.6 0.15 1 62 . 11 TRP H H 9.21 0.01 1 63 . 11 TRP HA H 5.26 0.01 1 64 . 11 TRP HB2 H 3.20 0.01 1 65 . 11 TRP HB3 H 2.87 0.01 1 66 . 11 TRP HD1 H 7.02 0.01 1 67 . 11 TRP HE1 H 9.58 0.01 1 68 . 11 TRP HE3 H 7.07 0.01 1 69 . 11 TRP HZ2 H 7.19 0.01 1 70 . 11 TRP HZ3 H 7.01 0.01 1 71 . 11 TRP HH2 H 6.91 0.01 1 72 . 11 TRP N N 128.4 0.15 1 73 . 11 TRP NE1 N 127.5 0.15 1 74 . 12 ARG H H 10.14 0.01 1 75 . 12 ARG HA H 5.40 0.01 1 76 . 12 ARG HB2 H 1.80 0.01 2 77 . 12 ARG HB3 H 1.58 0.01 2 78 . 12 ARG HG2 H 1.72 0.01 1 79 . 12 ARG HG3 H 1.72 0.01 1 80 . 12 ARG HD2 H 3.04 0.01 1 81 . 12 ARG HD3 H 3.24 0.01 1 82 . 12 ARG HE H 9.18 0.01 1 83 . 12 ARG N N 126.2 0.15 1 84 . 12 ARG NE N 86.5 0.15 1 85 . 13 LEU H H 7.99 0.01 1 86 . 13 LEU HA H 3.41 0.01 1 87 . 13 LEU HB2 H 1.43 0.01 2 88 . 13 LEU HB3 H 1.03 0.01 2 89 . 13 LEU HG H 1.17 0.01 1 90 . 13 LEU HD1 H 0.22 0.01 1 91 . 13 LEU HD2 H 0.78 0.01 1 92 . 13 LEU N N 129.2 0.15 1 93 . 14 VAL H H 9.39 0.01 1 94 . 14 VAL HA H 4.54 0.01 1 95 . 14 VAL HB H 2.18 0.01 1 96 . 14 VAL HG1 H 0.96 0.01 1 97 . 14 VAL HG2 H 0.85 0.01 1 98 . 14 VAL N N 119.8 0.15 1 99 . 15 ASP H H 7.65 0.01 1 100 . 15 ASP HA H 4.86 0.01 1 101 . 15 ASP HB2 H 2.39 0.01 1 102 . 15 ASP HB3 H 2.62 0.01 1 103 . 15 ASP N N 119.8 0.15 1 104 . 16 SER H H 8.22 0.01 1 105 . 16 SER HA H 5.00 0.01 1 106 . 16 SER HB2 H 3.75 0.01 1 107 . 16 SER HB3 H 3.40 0.01 1 108 . 16 SER N N 116.4 0.15 1 109 . 17 LYS H H 8.92 0.01 1 110 . 17 LYS HA H 4.89 0.01 1 111 . 17 LYS HB2 H 1.91 0.01 2 112 . 17 LYS HB3 H 1.84 0.01 2 113 . 17 LYS HG2 H 1.52 0.01 1 114 . 17 LYS HG3 H 1.48 0.01 1 115 . 17 LYS HD2 H 1.75 0.01 2 116 . 17 LYS HD3 H 1.69 0.01 2 117 . 17 LYS HE2 H 3.03 0.01 1 118 . 17 LYS HE3 H 3.03 0.01 1 119 . 17 LYS N N 129.2 0.15 1 120 . 18 GLY H H 8.99 0.01 1 121 . 18 GLY HA2 H 4.18 0.01 1 122 . 18 GLY HA3 H 4.39 0.01 1 123 . 18 GLY N N 111.6 0.15 1 124 . 19 PHE H H 8.35 0.01 1 125 . 19 PHE HA H 4.54 0.01 1 126 . 19 PHE HB2 H 2.88 0.01 1 127 . 19 PHE HB3 H 3.17 0.01 1 128 . 19 PHE HD1 H 7.20 0.01 1 129 . 19 PHE HD2 H 7.20 0.01 1 130 . 19 PHE HE1 H 7.10 0.01 1 131 . 19 PHE HE2 H 7.10 0.01 1 132 . 19 PHE HZ H 7.15 0.01 1 133 . 19 PHE N N 121.0 0.15 1 134 . 20 ASP H H 8.77 0.01 1 135 . 20 ASP HA H 4.20 0.01 1 136 . 20 ASP HB2 H 2.61 0.01 2 137 . 20 ASP HB3 H 2.51 0.01 2 138 . 20 ASP N N 119.0 0.15 1 139 . 21 GLU H H 8.91 0.01 1 140 . 21 GLU HA H 3.81 0.01 1 141 . 21 GLU HB2 H 2.22 0.01 1 142 . 21 GLU HB3 H 2.32 0.01 1 143 . 21 GLU HG2 H 2.59 0.01 1 144 . 21 GLU HG3 H 1.94 0.01 1 145 . 21 GLU N N 119.3 0.15 1 146 . 22 TYR H H 7.98 0.01 1 147 . 22 TYR HA H 3.99 0.01 1 148 . 22 TYR HB2 H 2.91 0.01 1 149 . 22 TYR HB3 H 3.08 0.01 1 150 . 22 TYR HD1 H 6.72 0.01 1 151 . 22 TYR HD2 H 6.72 0.01 1 152 . 22 TYR HE1 H 6.40 0.01 1 153 . 22 TYR HE2 H 6.40 0.01 1 154 . 22 TYR N N 121.8 0.15 1 155 . 23 MET H H 8.25 0.01 1 156 . 23 MET HA H 3.84 0.01 1 157 . 23 MET HB2 H 1.45 0.01 1 158 . 23 MET HB3 H 1.19 0.01 1 159 . 23 MET HG2 H 2.20 0.01 1 160 . 23 MET HG3 H 1.86 0.01 1 161 . 23 MET HE H 2.09 0.01 1 162 . 23 MET N N 116.7 0.15 1 163 . 24 LYS H H 8.26 0.01 1 164 . 24 LYS HA H 3.84 0.01 1 165 . 24 LYS HB2 H 1.71 0.01 1 166 . 24 LYS HB3 H 1.93 0.01 1 167 . 24 LYS HG2 H 1.44 0.01 1 168 . 24 LYS HG3 H 1.44 0.01 1 169 . 24 LYS HD2 H 1.62 0.01 1 170 . 24 LYS HD3 H 1.62 0.01 1 171 . 24 LYS HE2 H 2.91 0.01 1 172 . 24 LYS HE3 H 2.91 0.01 1 173 . 24 LYS N N 119.3 0.15 1 174 . 25 GLU H H 7.92 0.01 1 175 . 25 GLU HA H 3.93 0.01 1 176 . 25 GLU HB2 H 2.10 0.01 1 177 . 25 GLU HB3 H 2.03 0.01 1 178 . 25 GLU HG2 H 2.39 0.01 1 179 . 25 GLU HG3 H 2.20 0.01 1 180 . 25 GLU N N 124.1 0.15 1 181 . 26 LEU H H 7.63 0.01 1 182 . 26 LEU HA H 3.86 0.01 1 183 . 26 LEU HB2 H 1.57 0.01 1 184 . 26 LEU HB3 H 1.74 0.01 1 185 . 26 LEU HG H 1.05 0.01 1 186 . 26 LEU HD1 H 0.34 0.01 1 187 . 26 LEU HD2 H 0.61 0.01 1 188 . 26 LEU N N 115.8 0.15 1 189 . 27 GLY H H 7.68 0.01 1 190 . 27 GLY HA2 H 4.10 0.01 2 191 . 27 GLY HA3 H 3.64 0.01 2 192 . 27 GLY N N 106.4 0.15 1 193 . 28 VAL H H 7.44 0.01 1 194 . 28 VAL HA H 3.64 0.01 1 195 . 28 VAL HB H 1.51 0.01 1 196 . 28 VAL HG1 H 1.07 0.01 1 197 . 28 VAL HG2 H 0.81 0.01 1 198 . 28 VAL N N 120.4 0.15 1 199 . 29 GLY H H 8.64 0.01 1 200 . 29 GLY HA2 H 4.06 0.01 1 201 . 29 GLY HA3 H 3.89 0.01 1 202 . 29 GLY N N 114.1 0.15 1 203 . 30 ILE H H 8.24 0.01 1 204 . 30 ILE HA H 3.66 0.01 1 205 . 30 ILE HB H 1.82 0.01 1 206 . 30 ILE HG12 H 1.26 0.01 1 207 . 30 ILE HG13 H 1.51 0.01 1 208 . 30 ILE HG2 H 0.94 0.01 1 209 . 30 ILE HD1 H 0.89 0.01 1 210 . 30 ILE N N 119.3 0.15 1 211 . 31 ALA H H 8.39 0.01 1 212 . 31 ALA HA H 4.09 0.01 1 213 . 31 ALA HB H 1.39 0.01 1 214 . 31 ALA N N 122.7 0.15 1 215 . 32 LEU H H 7.78 0.01 1 216 . 32 LEU HA H 4.21 0.01 1 217 . 32 LEU HB2 H 1.56 0.01 2 218 . 32 LEU HB3 H 1.46 0.01 2 219 . 32 LEU HG H 1.06 0.01 1 220 . 32 LEU HD1 H 0.91 0.01 1 221 . 32 LEU HD2 H 0.82 0.01 1 222 . 32 LEU N N 119.3 0.15 1 223 . 33 ARG H H 8.41 0.01 1 224 . 33 ARG HA H 4.13 0.01 1 225 . 33 ARG HB2 H 1.77 0.01 1 226 . 33 ARG HB3 H 1.40 0.01 1 227 . 33 ARG HG2 H 1.69 0.01 1 228 . 33 ARG HG3 H 1.69 0.01 1 229 . 33 ARG HD2 H 3.06 0.01 2 230 . 33 ARG HD3 H 2.79 0.01 2 231 . 33 ARG HE H 7.53 0.01 1 232 . 33 ARG N N 120.4 0.15 1 233 . 33 ARG NE N 82.4 0.15 1 234 . 34 LYS H H 8.10 0.01 1 235 . 34 LYS HA H 3.99 0.01 1 236 . 34 LYS HB2 H 1.91 0.01 1 237 . 34 LYS HB3 H 1.86 0.01 1 238 . 34 LYS HG2 H 1.59 0.01 2 239 . 34 LYS HG3 H 1.39 0.01 2 240 . 34 LYS HD2 H 1.65 0.01 1 241 . 34 LYS HD3 H 1.65 0.01 1 242 . 34 LYS HE2 H 2.99 0.01 1 243 . 34 LYS HE3 H 2.99 0.01 1 244 . 34 LYS N N 119.5 0.15 1 245 . 35 MET H H 7.38 0.01 1 246 . 35 MET HA H 4.07 0.01 1 247 . 35 MET HB2 H 2.07 0.01 1 248 . 35 MET HB3 H 2.26 0.01 1 249 . 35 MET HG2 H 2.70 0.01 2 250 . 35 MET HG3 H 2.43 0.01 2 251 . 35 MET HE H 2.03 0.01 1 252 . 35 MET N N 117.3 0.15 1 253 . 36 GLY H H 9.21 0.01 1 254 . 36 GLY HA2 H 3.76 0.01 1 255 . 36 GLY HA3 H 3.62 0.01 1 256 . 36 GLY N N 107.6 0.15 1 257 . 37 ALA H H 8.14 0.01 1 258 . 37 ALA HA H 4.37 0.01 1 259 . 37 ALA HB H 1.55 0.01 1 260 . 37 ALA N N 121.8 0.15 1 261 . 38 MET H H 7.33 0.01 1 262 . 38 MET HA H 4.51 0.01 1 263 . 38 MET HB2 H 2.10 0.01 1 264 . 38 MET HB3 H 2.10 0.01 1 265 . 38 MET HG2 H 2.65 0.01 1 266 . 38 MET HG3 H 2.71 0.01 1 267 . 38 MET HE H 1.99 0.01 9 268 . 38 MET N N 113.8 0.15 1 269 . 39 ALA H H 7.57 0.01 1 270 . 39 ALA HA H 4.18 0.01 1 271 . 39 ALA HB H 1.43 0.01 1 272 . 39 ALA N N 121.8 0.15 1 273 . 40 LYS H H 8.93 0.01 1 274 . 40 LYS HA H 4.76 0.01 1 275 . 40 LYS HB2 H 1.85 0.01 1 276 . 40 LYS HB3 H 1.85 0.01 1 277 . 40 LYS HG2 H 1.47 0.01 2 278 . 40 LYS HG3 H 1.27 0.01 2 279 . 40 LYS HD2 H 1.70 0.01 1 280 . 40 LYS HD3 H 1.70 0.01 1 281 . 40 LYS HE2 H 3.01 0.01 1 282 . 40 LYS HE3 H 3.01 0.01 1 283 . 40 LYS N N 123.5 0.15 1 284 . 41 PRO HA H 4.82 0.01 1 285 . 41 PRO HB2 H 2.07 0.01 1 286 . 41 PRO HB3 H 2.07 0.01 1 287 . 41 PRO HG2 H 1.81 0.01 1 288 . 41 PRO HG3 H 1.98 0.01 1 289 . 41 PRO HD2 H 4.09 0.01 1 290 . 41 PRO HD3 H 3.80 0.01 1 291 . 42 ASP H H 8.43 0.01 1 292 . 42 ASP HA H 6.08 0.01 1 293 . 42 ASP HB2 H 2.57 0.01 2 294 . 42 ASP HB3 H 2.49 0.01 2 295 . 42 ASP N N 116.7 0.15 1 296 . 43 CYS H H 9.99 0.01 1 297 . 43 CYS HA H 5.46 0.01 1 298 . 43 CYS HB2 H 2.52 0.01 2 299 . 43 CYS HB3 H 2.14 0.01 2 300 . 43 CYS HG H 1.53 0.01 1 301 . 43 CYS N N 121.5 0.15 1 302 . 44 ILE H H 9.80 0.01 1 303 . 44 ILE HA H 5.27 0.01 1 304 . 44 ILE HB H 1.74 0.01 1 305 . 44 ILE HG12 H 1.32 0.01 1 306 . 44 ILE HG13 H 1.16 0.01 1 307 . 44 ILE HG2 H 0.78 0.01 1 308 . 44 ILE HD1 H 0.88 0.01 1 309 . 44 ILE N N 129.0 0.15 1 310 . 45 ILE H H 9.22 0.01 1 311 . 45 ILE HA H 4.77 0.01 1 312 . 45 ILE HB H 2.20 0.01 1 313 . 45 ILE HG12 H 0.74 0.01 1 314 . 45 ILE HG13 H 1.77 0.01 1 315 . 45 ILE HG2 H 0.51 0.01 1 316 . 45 ILE HD1 H 0.55 0.01 1 317 . 45 ILE N N 129.5 0.15 1 318 . 46 THR H H 8.89 0.01 1 319 . 46 THR HA H 4.76 0.01 1 320 . 46 THR HB H 3.91 0.01 1 321 . 46 THR HG2 H 1.13 0.01 1 322 . 46 THR N N 123.0 0.15 1 323 . 47 CYS H H 10.20 0.01 1 324 . 47 CYS HA H 5.19 0.01 1 325 . 47 CYS HB2 H 2.85 0.01 2 326 . 47 CYS HB3 H 2.35 0.01 2 327 . 47 CYS N N 125.8 0.15 1 328 . 48 ASP H H 7.95 0.01 1 329 . 48 ASP HA H 4.80 0.01 1 330 . 48 ASP HB2 H 2.66 0.01 1 331 . 48 ASP HB3 H 3.08 0.01 1 332 . 48 ASP N N 126.7 0.15 1 333 . 49 GLY H H 8.24 0.01 1 334 . 49 GLY HA2 H 4.40 0.01 2 335 . 49 GLY HA3 H 3.23 0.01 2 336 . 49 GLY N N 110.1 0.15 1 337 . 50 LYS H H 8.63 0.01 1 338 . 50 LYS HA H 4.39 0.01 1 339 . 50 LYS HB2 H 1.87 0.01 1 340 . 50 LYS HB3 H 1.87 0.01 1 341 . 50 LYS HG2 H 1.45 0.01 2 342 . 50 LYS HG3 H 1.36 0.01 2 343 . 50 LYS HD2 H 1.69 0.01 1 344 . 50 LYS HD3 H 1.69 0.01 1 345 . 50 LYS HE2 H 2.97 0.01 1 346 . 50 LYS HE3 H 2.97 0.01 1 347 . 50 LYS N N 122.7 0.15 1 348 . 51 ASN H H 9.54 0.01 1 349 . 51 ASN HA H 5.14 0.01 1 350 . 51 ASN HB2 H 2.75 0.01 1 351 . 51 ASN HB3 H 2.68 0.01 1 352 . 51 ASN HD21 H 8.21 0.01 1 353 . 51 ASN HD22 H 6.84 0.01 1 354 . 51 ASN N N 120.1 0.15 1 355 . 51 ASN ND2 N 116.2 0.15 1 356 . 52 LEU H H 8.95 0.01 1 357 . 52 LEU HA H 5.12 0.01 1 358 . 52 LEU HB2 H 1.20 0.01 1 359 . 52 LEU HB3 H 1.86 0.01 1 360 . 52 LEU HG H 1.42 0.01 1 361 . 52 LEU HD1 H 0.83 0.01 1 362 . 52 LEU HD2 H 0.83 0.01 1 363 . 52 LEU N N 127.0 0.15 1 364 . 53 THR H H 8.97 0.01 1 365 . 53 THR HA H 5.06 0.01 1 366 . 53 THR HB H 3.81 0.01 1 367 . 53 THR HG2 H 0.98 0.01 1 368 . 53 THR N N 122.1 0.15 1 369 . 54 ILE H H 7.60 0.01 1 370 . 54 ILE HA H 4.57 0.01 1 371 . 54 ILE HB H 0.92 0.01 1 372 . 54 ILE HG12 H 0.77 0.01 1 373 . 54 ILE HG13 H 0.77 0.01 1 374 . 54 ILE HG2 H 0.38 0.01 1 375 . 54 ILE HD1 H 0.60 0.01 1 376 . 54 ILE N N 121.8 0.15 1 377 . 55 LYS H H 9.10 0.01 1 378 . 55 LYS HA H 5.04 0.01 1 379 . 55 LYS HB2 H 1.89 0.01 1 380 . 55 LYS HB3 H 1.65 0.01 1 381 . 55 LYS HG2 H 1.16 0.01 1 382 . 55 LYS HG3 H 1.16 0.01 1 383 . 55 LYS HD2 H 1.43 0.01 1 384 . 55 LYS HD3 H 1.43 0.01 1 385 . 55 LYS HE2 H 2.80 0.01 1 386 . 55 LYS HE3 H 2.80 0.01 1 387 . 55 LYS N N 131.8 0.15 1 388 . 56 THR H H 9.38 0.01 1 389 . 56 THR HA H 5.12 0.01 1 390 . 56 THR HB H 4.12 0.01 1 391 . 56 THR HG2 H 1.16 0.01 1 392 . 56 THR N N 124.1 0.15 1 393 . 57 GLU H H 9.40 0.01 1 394 . 57 GLU HA H 5.03 0.01 1 395 . 57 GLU HB2 H 1.81 0.01 1 396 . 57 GLU HB3 H 2.02 0.01 1 397 . 57 GLU HG2 H 2.10 0.01 1 398 . 57 GLU HG3 H 2.19 0.01 1 399 . 57 GLU N N 126.7 0.15 1 400 . 58 SER H H 8.12 0.01 1 401 . 58 SER HA H 4.97 0.01 1 402 . 58 SER HB2 H 4.20 0.01 2 403 . 58 SER HB3 H 3.74 0.01 2 404 . 58 SER N N 118.1 0.15 1 405 . 59 THR H H 8.38 0.01 1 406 . 59 THR HA H 4.02 0.01 1 407 . 59 THR HB H 4.21 0.01 1 408 . 59 THR HG2 H 1.28 0.01 1 409 . 59 THR N N 113.6 0.15 1 410 . 60 LEU H H 7.69 0.01 1 411 . 60 LEU HA H 4.31 0.01 1 412 . 60 LEU HB2 H 1.57 0.01 1 413 . 60 LEU HB3 H 1.57 0.01 1 414 . 60 LEU HG H 1.36 0.01 1 415 . 60 LEU HD1 H 0.89 0.01 1 416 . 60 LEU HD2 H 0.84 0.01 1 417 . 60 LEU N N 118.7 0.15 1 418 . 61 LYS H H 7.13 0.01 1 419 . 61 LYS HA H 4.41 0.01 1 420 . 61 LYS HB2 H 1.72 0.01 1 421 . 61 LYS HB3 H 1.85 0.01 1 422 . 61 LYS HG2 H 1.52 0.01 1 423 . 61 LYS HG3 H 1.52 0.01 1 424 . 61 LYS HD2 H 1.30 0.01 1 425 . 61 LYS HD3 H 1.30 0.01 1 426 . 61 LYS HE2 H 2.84 0.01 1 427 . 61 LYS HE3 H 2.84 0.01 1 428 . 61 LYS N N 117.0 0.15 1 429 . 62 THR H H 8.74 0.01 1 430 . 62 THR HA H 5.39 0.01 1 431 . 62 THR HB H 4.04 0.01 1 432 . 62 THR HG2 H 1.26 0.01 1 433 . 62 THR N N 124.1 0.15 1 434 . 63 THR H H 8.91 0.01 1 435 . 63 THR HA H 4.80 0.01 1 436 . 63 THR HB H 4.25 0.01 1 437 . 63 THR HG2 H 1.16 0.01 1 438 . 63 THR N N 118.7 0.15 1 439 . 64 GLN H H 8.60 0.01 1 440 . 64 GLN HA H 5.44 0.01 1 441 . 64 GLN HB2 H 1.87 0.01 1 442 . 64 GLN HB3 H 1.98 0.01 1 443 . 64 GLN HG2 H 2.16 0.01 2 444 . 64 GLN HG3 H 2.07 0.01 2 445 . 64 GLN HE21 H 7.46 0.01 2 446 . 64 GLN HE22 H 6.73 0.01 2 447 . 64 GLN N N 118.4 0.15 1 448 . 64 GLN NE2 N 111.7 0.15 1 449 . 65 PHE H H 7.96 0.01 1 450 . 65 PHE HA H 5.09 0.01 1 451 . 65 PHE HB2 H 3.28 0.01 1 452 . 65 PHE HB3 H 3.36 0.01 1 453 . 65 PHE HD1 H 6.87 0.01 1 454 . 65 PHE HD2 H 6.87 0.01 1 455 . 65 PHE HE1 H 7.17 0.01 1 456 . 65 PHE HE2 H 7.17 0.01 1 457 . 65 PHE HZ H 6.87 0.01 1 458 . 65 PHE N N 117.0 0.15 1 459 . 66 SER H H 8.22 0.01 1 460 . 66 SER HA H 5.57 0.01 1 461 . 66 SER HB2 H 3.50 0.01 1 462 . 66 SER HB3 H 3.79 0.01 1 463 . 66 SER N N 114.7 0.15 1 464 . 67 CYS H H 9.25 0.01 1 465 . 67 CYS HA H 4.68 0.01 1 466 . 67 CYS HB2 H 1.59 0.01 1 467 . 67 CYS HB3 H 2.58 0.01 1 468 . 67 CYS HG H 1.12 0.01 9 469 . 67 CYS N N 116.7 0.15 1 470 . 68 THR H H 9.10 0.01 1 471 . 68 THR HA H 4.93 0.01 1 472 . 68 THR HB H 3.83 0.01 1 473 . 68 THR HG2 H 1.24 0.01 1 474 . 68 THR N N 118.1 0.15 1 475 . 69 LEU H H 9.12 0.01 1 476 . 69 LEU HA H 4.14 0.01 1 477 . 69 LEU HB2 H 1.63 0.01 1 478 . 69 LEU HB3 H 1.82 0.01 1 479 . 69 LEU HG H 1.20 0.01 1 480 . 69 LEU HD1 H 0.68 0.01 1 481 . 69 LEU HD2 H 0.80 0.01 1 482 . 69 LEU N N 127.8 0.15 1 483 . 70 GLY H H 9.10 0.01 1 484 . 70 GLY HA2 H 4.27 0.01 2 485 . 70 GLY HA3 H 3.67 0.01 2 486 . 70 GLY N N 109.8 0.15 1 487 . 71 GLU H H 7.83 0.01 1 488 . 71 GLU HA H 4.80 0.01 1 489 . 71 GLU HB2 H 2.02 0.01 2 490 . 71 GLU HB3 H 1.87 0.01 2 491 . 71 GLU HG2 H 2.19 0.01 1 492 . 71 GLU HG3 H 2.06 0.01 1 493 . 71 GLU N N 120.1 0.15 1 494 . 72 LYS H H 8.96 0.01 1 495 . 72 LYS HA H 4.99 0.01 1 496 . 72 LYS HB2 H 1.76 0.01 1 497 . 72 LYS HB3 H 1.76 0.01 1 498 . 72 LYS HG2 H 1.41 0.01 1 499 . 72 LYS HG3 H 1.41 0.01 1 500 . 72 LYS HD2 H 1.65 0.01 1 501 . 72 LYS HD3 H 1.65 0.01 1 502 . 72 LYS HE2 H 2.94 0.01 1 503 . 72 LYS HE3 H 2.94 0.01 1 504 . 72 LYS N N 130.1 0.15 1 505 . 73 PHE H H 9.43 0.01 1 506 . 73 PHE HA H 5.08 0.01 1 507 . 73 PHE HB2 H 3.31 0.01 2 508 . 73 PHE HB3 H 3.12 0.01 2 509 . 73 PHE HD1 H 7.37 0.01 1 510 . 73 PHE HD2 H 7.37 0.01 1 511 . 73 PHE HE1 H 6.98 0.01 1 512 . 73 PHE HE2 H 6.98 0.01 1 513 . 73 PHE HZ H 6.31 0.01 1 514 . 73 PHE N N 123.0 0.15 1 515 . 74 GLU H H 8.53 0.01 1 516 . 74 GLU HA H 5.07 0.01 1 517 . 74 GLU HB2 H 2.09 0.01 1 518 . 74 GLU HB3 H 2.09 0.01 1 519 . 74 GLU HG2 H 1.93 0.01 1 520 . 74 GLU HG3 H 1.93 0.01 1 521 . 74 GLU N N 119.5 0.15 1 522 . 75 GLU H H 8.96 0.01 1 523 . 75 GLU HA H 4.51 0.01 1 524 . 75 GLU HB2 H 1.95 0.01 1 525 . 75 GLU HB3 H 1.95 0.01 1 526 . 75 GLU HG2 H 1.16 0.01 1 527 . 75 GLU HG3 H 1.52 0.01 1 528 . 75 GLU N N 133.8 0.15 1 529 . 76 THR H H 8.59 0.01 1 530 . 76 THR HA H 5.23 0.01 1 531 . 76 THR HB H 4.10 0.01 1 532 . 76 THR HG2 H 1.13 0.01 1 533 . 76 THR N N 121.5 0.15 1 534 . 77 THR H H 9.10 0.01 1 535 . 77 THR HA H 4.49 0.01 1 536 . 77 THR HB H 4.30 0.01 1 537 . 77 THR HG1 H 5.84 0.01 1 538 . 77 THR HG2 H 0.66 0.01 1 539 . 77 THR N N 120.1 0.15 1 540 . 78 ALA H H 9.56 0.01 1 541 . 78 ALA HA H 3.97 0.01 1 542 . 78 ALA HB H 1.41 0.01 1 543 . 78 ALA N N 124.1 0.15 1 544 . 79 ASP H H 9.28 0.01 1 545 . 79 ASP HA H 4.31 0.01 1 546 . 79 ASP HB2 H 2.25 0.01 1 547 . 79 ASP HB3 H 2.67 0.01 1 548 . 79 ASP N N 108.1 0.15 1 549 . 80 GLY H H 7.80 0.01 1 550 . 80 GLY HA2 H 3.44 0.01 1 551 . 80 GLY HA3 H 4.10 0.01 1 552 . 80 GLY N N 108.1 0.15 1 553 . 81 ARG H H 7.18 0.01 1 554 . 81 ARG HA H 4.00 0.01 1 555 . 81 ARG HB2 H 1.46 0.01 2 556 . 81 ARG HB3 H 0.57 0.01 2 557 . 81 ARG HG2 H 0.93 0.01 1 558 . 81 ARG HG3 H 1.11 0.01 1 559 . 81 ARG HD2 H 0.38 0.01 1 560 . 81 ARG HD3 H 2.63 0.01 1 561 . 81 ARG HE H 9.30 0.01 1 562 . 81 ARG HH11 H 7.37 0.01 1 563 . 81 ARG HH12 H 7.37 0.01 1 564 . 81 ARG N N 118.7 0.15 1 565 . 81 ARG NE N 90.5 0.15 1 566 . 81 ARG NH1 N 73.2 0.15 1 567 . 82 LYS H H 7.98 0.01 1 568 . 82 LYS HA H 5.35 0.01 1 569 . 82 LYS HB2 H 1.67 0.01 1 570 . 82 LYS HB3 H 1.56 0.01 1 571 . 82 LYS HG2 H 1.31 0.01 1 572 . 82 LYS HG3 H 1.37 0.01 1 573 . 82 LYS HD2 H 1.58 0.01 1 574 . 82 LYS HD3 H 1.58 0.01 1 575 . 82 LYS HE2 H 2.94 0.01 1 576 . 82 LYS HE3 H 2.94 0.01 1 577 . 82 LYS N N 121.0 0.15 1 578 . 83 THR H H 9.14 0.01 1 579 . 83 THR HA H 4.87 0.01 1 580 . 83 THR HB H 3.97 0.01 1 581 . 83 THR HG2 H 0.33 0.01 1 582 . 83 THR N N 115.0 0.15 1 583 . 84 GLN H H 8.98 0.01 1 584 . 84 GLN HA H 4.76 0.01 1 585 . 84 GLN HB2 H 1.93 0.01 1 586 . 84 GLN HB3 H 2.11 0.01 1 587 . 84 GLN HG2 H 2.13 0.01 1 588 . 84 GLN HG3 H 2.38 0.01 1 589 . 84 GLN HE21 H 7.62 0.01 2 590 . 84 GLN HE22 H 6.87 0.01 2 591 . 84 GLN N N 119.5 0.15 1 592 . 84 GLN NE2 N 112.7 0.15 1 593 . 85 THR H H 9.25 0.01 1 594 . 85 THR HA H 5.63 0.01 1 595 . 85 THR HB H 2.32 0.01 1 596 . 85 THR HG2 H 0.87 0.01 1 597 . 85 THR N N 127.2 0.15 1 598 . 86 VAL H H 8.36 0.01 1 599 . 86 VAL HA H 4.48 0.01 1 600 . 86 VAL HB H 1.97 0.01 1 601 . 86 VAL HG1 H 0.93 0.01 1 602 . 86 VAL HG2 H 0.93 0.01 1 603 . 86 VAL N N 121.0 0.15 1 604 . 87 CYS H H 9.83 0.01 1 605 . 87 CYS HA H 6.02 0.01 1 606 . 87 CYS HB2 H 2.50 0.01 1 607 . 87 CYS HB3 H 2.94 0.01 1 608 . 87 CYS HG H 1.87 0.01 1 609 . 87 CYS N N 126.1 0.15 1 610 . 88 ASN H H 9.02 0.01 1 611 . 88 ASN HA H 5.02 0.01 1 612 . 88 ASN HB2 H 2.58 0.01 1 613 . 88 ASN HB3 H 2.54 0.01 1 614 . 88 ASN HD21 H 7.72 0.01 1 615 . 88 ASN HD22 H 6.92 0.01 1 616 . 88 ASN N N 120.4 0.15 1 617 . 88 ASN ND2 N 114.1 0.15 1 618 . 89 PHE H H 9.37 0.01 1 619 . 89 PHE HA H 5.57 0.01 1 620 . 89 PHE HB2 H 2.50 0.01 1 621 . 89 PHE HB3 H 3.27 0.01 1 622 . 89 PHE HD1 H 6.98 0.01 1 623 . 89 PHE HD2 H 6.98 0.01 1 624 . 89 PHE HE1 H 7.05 0.01 1 625 . 89 PHE HE2 H 7.05 0.01 1 626 . 89 PHE HZ H 6.76 0.01 1 627 . 89 PHE N N 125.2 0.15 1 628 . 90 THR H H 8.69 0.01 1 629 . 90 THR HA H 4.40 0.01 1 630 . 90 THR HB H 3.74 0.01 1 631 . 90 THR HG2 H 1.07 0.01 1 632 . 90 THR N N 123.5 0.15 1 633 . 91 ASP H H 9.15 0.01 1 634 . 91 ASP HA H 4.17 0.01 1 635 . 91 ASP HB2 H 2.40 0.01 1 636 . 91 ASP HB3 H 2.82 0.01 1 637 . 91 ASP N N 127.8 0.15 1 638 . 92 GLY H H 7.85 0.01 1 639 . 92 GLY HA2 H 3.27 0.01 1 640 . 92 GLY HA3 H 3.92 0.01 1 641 . 92 GLY N N 101.9 0.15 1 642 . 93 ALA H H 7.15 0.01 1 643 . 93 ALA HA H 4.62 0.01 1 644 . 93 ALA HB H 1.07 0.01 1 645 . 93 ALA N N 121.8 0.15 1 646 . 94 LEU H H 8.90 0.01 1 647 . 94 LEU HA H 5.02 0.01 1 648 . 94 LEU HB2 H 1.50 0.01 1 649 . 94 LEU HB3 H 1.94 0.01 1 650 . 94 LEU HG H 1.41 0.01 1 651 . 94 LEU HD1 H 0.84 0.01 1 652 . 94 LEU HD2 H 0.73 0.01 1 653 . 94 LEU N N 120.4 0.15 1 654 . 95 VAL H H 9.91 0.01 1 655 . 95 VAL HA H 4.31 0.01 1 656 . 95 VAL HB H 2.08 0.01 1 657 . 95 VAL HG1 H 0.84 0.01 1 658 . 95 VAL HG2 H 0.89 0.01 1 659 . 95 VAL N N 133.8 0.15 1 660 . 96 GLN H H 8.95 0.01 1 661 . 96 GLN HA H 5.12 0.01 1 662 . 96 GLN HB2 H 2.49 0.01 1 663 . 96 GLN HB3 H 2.49 0.01 1 664 . 96 GLN HG2 H 2.14 0.01 1 665 . 96 GLN HG3 H 1.73 0.01 1 666 . 96 GLN HE21 H 6.75 0.01 2 667 . 96 GLN HE22 H 6.05 0.01 2 668 . 96 GLN N N 129.8 0.15 1 669 . 96 GLN NE2 N 113.7 0.15 1 670 . 97 HIS H H 9.20 0.01 1 671 . 97 HIS HA H 5.38 0.01 1 672 . 97 HIS HB2 H 3.04 0.01 1 673 . 97 HIS HB3 H 3.32 0.01 1 674 . 97 HIS HD2 H 7.37 0.01 1 675 . 97 HIS HE1 H 8.58 0.01 1 676 . 97 HIS N N 127.0 0.15 1 677 . 98 GLN H H 9.03 0.01 1 678 . 98 GLN HA H 4.93 0.01 1 679 . 98 GLN HB2 H 1.53 0.01 1 680 . 98 GLN HB3 H 1.81 0.01 1 681 . 98 GLN HG2 H 2.28 0.01 1 682 . 98 GLN HG3 H 2.45 0.01 1 683 . 98 GLN HE21 H 7.79 0.01 1 684 . 98 GLN HE22 H 6.28 0.01 1 685 . 98 GLN N N 124.7 0.15 1 686 . 98 GLN NE2 N 114.7 0.15 1 687 . 99 GLU H H 8.80 0.01 1 688 . 99 GLU HA H 5.35 0.01 1 689 . 99 GLU HB2 H 2.01 0.01 1 690 . 99 GLU HB3 H 2.12 0.01 1 691 . 99 GLU HG2 H 2.20 0.01 1 692 . 99 GLU HG3 H 2.15 0.01 1 693 . 99 GLU N N 118.7 0.15 1 694 . 100 TRP H H 8.24 0.01 1 695 . 100 TRP HA H 4.85 0.01 1 696 . 100 TRP HB2 H 3.48 0.01 1 697 . 100 TRP HB3 H 3.09 0.01 1 698 . 100 TRP HD1 H 7.13 0.01 1 699 . 100 TRP HE1 H 10.26 0.01 1 700 . 100 TRP HE3 H 6.93 0.01 1 701 . 100 TRP HZ2 H 7.20 0.01 1 702 . 100 TRP HZ3 H 6.58 0.01 1 703 . 100 TRP HH2 H 7.01 0.01 1 704 . 100 TRP N N 126.7 0.15 1 705 . 100 TRP NE1 N 129.5 0.15 1 706 . 101 ASP H H 9.15 0.01 1 707 . 101 ASP HA H 4.22 0.01 1 708 . 101 ASP HB2 H 2.38 0.01 1 709 . 101 ASP HB3 H 2.81 0.01 1 710 . 101 ASP N N 121.8 0.15 1 711 . 102 GLY H H 8.42 0.01 1 712 . 102 GLY HA2 H 3.92 0.01 1 713 . 102 GLY HA3 H 3.53 0.01 1 714 . 102 GLY N N 104.1 0.15 1 715 . 103 LYS H H 8.31 0.01 1 716 . 103 LYS HA H 4.20 0.01 1 717 . 103 LYS HB2 H 0.11 0.01 1 718 . 103 LYS HB3 H 0.11 0.01 1 719 . 103 LYS HG2 H 1.05 0.01 1 720 . 103 LYS HG3 H 0.86 0.01 1 721 . 103 LYS HD2 H 1.43 0.01 2 722 . 103 LYS HD3 H 1.18 0.01 2 723 . 103 LYS HE2 H 2.84 0.01 2 724 . 103 LYS HE3 H 2.78 0.01 2 725 . 103 LYS N N 122.4 0.15 1 726 . 104 GLU H H 7.99 0.01 1 727 . 104 GLU HA H 5.48 0.01 1 728 . 104 GLU HB2 H 1.85 0.01 1 729 . 104 GLU HB3 H 2.01 0.01 1 730 . 104 GLU HG2 H 2.11 0.01 2 731 . 104 GLU HG3 H 2.08 0.01 2 732 . 104 GLU N N 115.0 0.15 1 733 . 105 SER H H 8.71 0.01 1 734 . 105 SER HA H 5.18 0.01 1 735 . 105 SER HB2 H 4.40 0.01 1 736 . 105 SER HB3 H 3.85 0.01 1 737 . 105 SER HG H 5.39 0.01 1 738 . 105 SER N N 112.4 0.15 1 739 . 106 THR H H 8.08 0.01 1 740 . 106 THR HA H 5.50 0.01 1 741 . 106 THR HB H 3.89 0.01 1 742 . 106 THR HG2 H 1.15 0.01 1 743 . 106 THR N N 120.7 0.15 1 744 . 107 ILE H H 9.36 0.01 1 745 . 107 ILE HA H 5.00 0.01 1 746 . 107 ILE HB H 1.75 0.01 1 747 . 107 ILE HG12 H 1.43 0.01 1 748 . 107 ILE HG13 H 1.43 0.01 1 749 . 107 ILE HG2 H 0.66 0.01 1 750 . 107 ILE HD1 H 0.75 0.01 1 751 . 107 ILE N N 127.2 0.15 1 752 . 108 THR H H 9.66 0.01 1 753 . 108 THR HA H 5.17 0.01 1 754 . 108 THR HB H 3.97 0.01 1 755 . 108 THR HG2 H 1.09 0.01 1 756 . 108 THR N N 127.8 0.15 1 757 . 109 ARG H H 9.07 0.01 1 758 . 109 ARG HA H 5.26 0.01 1 759 . 109 ARG HB2 H 1.27 0.01 1 760 . 109 ARG HB3 H 1.53 0.01 1 761 . 109 ARG HG2 H 1.85 0.01 9 762 . 109 ARG HG3 H 1.76 0.01 9 763 . 109 ARG HD2 H 2.52 0.01 9 764 . 109 ARG HD3 H 2.72 0.01 9 765 . 109 ARG HE H 8.33 0.01 9 766 . 109 ARG HH11 H 6.70 0.01 9 767 . 109 ARG HH12 H 6.70 0.01 9 768 . 109 ARG N N 124.7 0.15 1 769 . 109 ARG NE N 84.3 0.15 9 770 . 109 ARG NH1 N 70.2 0.15 9 771 . 110 LYS H H 8.71 0.01 1 772 . 110 LYS HA H 4.80 0.01 1 773 . 110 LYS HB2 H 1.38 0.01 1 774 . 110 LYS HB3 H 1.67 0.01 1 775 . 110 LYS HG2 H 1.08 0.01 1 776 . 110 LYS HG3 H 1.08 0.01 1 777 . 110 LYS HD2 H 1.48 0.01 1 778 . 110 LYS HD3 H 1.48 0.01 1 779 . 110 LYS HE2 H 2.68 0.01 1 780 . 110 LYS HE3 H 2.68 0.01 1 781 . 110 LYS N N 121.3 0.15 1 782 . 111 LEU H H 8.59 0.01 1 783 . 111 LEU HA H 5.11 0.01 1 784 . 111 LEU HB2 H 1.42 0.01 1 785 . 111 LEU HB3 H 1.52 0.01 1 786 . 111 LEU HG H 1.42 0.01 1 787 . 111 LEU HD1 H 0.85 0.01 1 788 . 111 LEU HD2 H 0.73 0.01 1 789 . 111 LEU N N 122.1 0.15 1 790 . 112 LYS H H 9.28 0.01 1 791 . 112 LYS HA H 4.47 0.01 1 792 . 112 LYS HB2 H 1.51 0.01 1 793 . 112 LYS HB3 H 1.71 0.01 1 794 . 112 LYS HG2 H 1.33 0.01 1 795 . 112 LYS HG3 H 1.24 0.01 1 796 . 112 LYS HD2 H 1.59 0.01 1 797 . 112 LYS HD3 H 1.65 0.01 1 798 . 112 LYS HE2 H 2.94 0.01 1 799 . 112 LYS HE3 H 2.94 0.01 1 800 . 112 LYS N N 125.8 0.15 1 801 . 113 ASP H H 9.48 0.01 1 802 . 113 ASP HA H 4.33 0.01 1 803 . 113 ASP HB2 H 2.95 0.01 1 804 . 113 ASP HB3 H 2.67 0.01 1 805 . 113 ASP N N 128.4 0.15 1 806 . 114 GLY H H 8.55 0.01 1 807 . 114 GLY HA2 H 4.31 0.01 1 808 . 114 GLY HA3 H 3.71 0.01 1 809 . 114 GLY N N 102.7 0.15 1 810 . 115 LYS H H 7.96 0.01 1 811 . 115 LYS HA H 4.96 0.01 1 812 . 115 LYS HB2 H 1.81 0.01 1 813 . 115 LYS HB3 H 2.00 0.01 1 814 . 115 LYS HG2 H 1.54 0.01 1 815 . 115 LYS HG3 H 1.54 0.01 1 816 . 115 LYS HD2 H 1.68 0.01 2 817 . 115 LYS HD3 H 1.59 0.01 2 818 . 115 LYS HE2 H 3.08 0.01 1 819 . 115 LYS HE3 H 3.08 0.01 1 820 . 115 LYS N N 121.3 0.15 1 821 . 116 LEU H H 8.23 0.01 1 822 . 116 LEU HA H 4.27 0.01 1 823 . 116 LEU HB2 H -0.85 0.01 1 824 . 116 LEU HB3 H 1.10 0.01 1 825 . 116 LEU HG H 0.72 0.01 1 826 . 116 LEU HD1 H -0.03 0.01 1 827 . 116 LEU HD2 H -0.49 0.01 1 828 . 116 LEU N N 123.8 0.15 1 829 . 117 VAL H H 9.19 0.01 1 830 . 117 VAL HA H 4.49 0.01 1 831 . 117 VAL HB H 1.87 0.01 1 832 . 117 VAL HG1 H 0.82 0.01 1 833 . 117 VAL HG2 H 0.90 0.01 1 834 . 117 VAL N N 128.7 0.15 1 835 . 118 VAL H H 9.61 0.01 1 836 . 118 VAL HA H 4.97 0.01 1 837 . 118 VAL HB H 2.23 0.01 1 838 . 118 VAL HG1 H 0.66 0.01 1 839 . 118 VAL HG2 H 0.83 0.01 1 840 . 118 VAL N N 130.4 0.15 1 841 . 119 GLU H H 9.15 0.01 1 842 . 119 GLU HA H 5.45 0.01 1 843 . 119 GLU HB2 H 1.86 0.01 1 844 . 119 GLU HB3 H 2.00 0.01 1 845 . 119 GLU HG2 H 2.17 0.01 1 846 . 119 GLU HG3 H 2.19 0.01 1 847 . 119 GLU N N 125.8 0.15 1 848 . 120 CYS H H 8.93 0.01 1 849 . 120 CYS HA H 5.41 0.01 1 850 . 120 CYS HB2 H 2.09 0.01 1 851 . 120 CYS HB3 H 2.26 0.01 1 852 . 120 CYS N N 123.0 0.15 1 853 . 121 VAL H H 8.69 0.01 1 854 . 121 VAL HA H 5.36 0.01 1 855 . 121 VAL HB H 2.14 0.01 1 856 . 121 VAL HG1 H 1.00 0.01 2 857 . 121 VAL HG2 H 0.95 0.01 2 858 . 121 VAL N N 120.7 0.15 1 859 . 122 MET H H 9.15 0.01 1 860 . 122 MET HA H 4.87 0.01 1 861 . 122 MET HB2 H 1.83 0.01 1 862 . 122 MET HB3 H 2.04 0.01 1 863 . 122 MET HG2 H 2.36 0.01 1 864 . 122 MET HG3 H 2.91 0.01 1 865 . 122 MET HE H 2.12 0.01 1 866 . 122 MET N N 130.1 0.15 1 867 . 123 ASN H H 10.01 0.01 1 868 . 123 ASN HA H 4.28 0.01 1 869 . 123 ASN HB2 H 3.19 0.01 1 870 . 123 ASN HB3 H 2.93 0.01 1 871 . 123 ASN HD21 H 8.83 0.01 1 872 . 123 ASN HD22 H 6.89 0.01 1 873 . 123 ASN N N 127.2 0.15 1 874 . 123 ASN ND2 N 115.4 0.15 1 875 . 124 ASN H H 8.50 0.01 1 876 . 124 ASN HA H 4.64 0.01 1 877 . 124 ASN HB2 H 2.87 0.01 1 878 . 124 ASN HB3 H 2.99 0.01 1 879 . 124 ASN HD21 H 7.55 0.01 1 880 . 124 ASN HD22 H 6.88 0.01 1 881 . 124 ASN N N 115.8 0.15 1 882 . 124 ASN ND2 N 113.0 0.15 1 883 . 125 VAL H H 8.54 0.01 1 884 . 125 VAL HA H 4.22 0.01 1 885 . 125 VAL HB H 2.39 0.01 1 886 . 125 VAL HG1 H 0.94 0.01 1 887 . 125 VAL HG2 H 1.00 0.01 1 888 . 125 VAL N N 123.5 0.15 1 889 . 126 THR H H 8.16 0.01 1 890 . 126 THR HA H 5.59 0.01 1 891 . 126 THR HB H 4.15 0.01 1 892 . 126 THR HG2 H 1.13 0.01 1 893 . 126 THR N N 118.4 0.15 1 894 . 127 CYS H H 9.64 0.01 1 895 . 127 CYS HA H 5.56 0.01 1 896 . 127 CYS HB2 H 3.58 0.01 1 897 . 127 CYS HB3 H 2.69 0.01 1 898 . 127 CYS N N 120.4 0.15 1 899 . 128 THR H H 8.81 0.01 1 900 . 128 THR HA H 5.14 0.01 1 901 . 128 THR HB H 3.77 0.01 1 902 . 128 THR HG2 H 1.10 0.01 1 903 . 128 THR N N 117.3 0.15 1 904 . 129 ARG H H 10.07 0.01 1 905 . 129 ARG HA H 5.01 0.01 1 906 . 129 ARG HB2 H 1.80 0.01 2 907 . 129 ARG HB3 H 1.54 0.01 2 908 . 129 ARG HG2 H 1.37 0.01 9 909 . 129 ARG HG3 H 1.95 0.01 9 910 . 129 ARG HD2 H 2.67 0.01 9 911 . 129 ARG HD3 H 2.53 0.01 9 912 . 129 ARG HE H 8.40 0.01 9 913 . 129 ARG N N 131.2 0.15 1 914 . 129 ARG NE N 85.0 0.15 9 915 . 130 ILE H H 8.66 0.01 1 916 . 130 ILE HA H 5.05 0.01 1 917 . 130 ILE HB H 1.67 0.01 1 918 . 130 ILE HG12 H 1.56 0.01 2 919 . 130 ILE HG13 H 1.19 0.01 2 920 . 130 ILE HG2 H 0.86 0.01 1 921 . 130 ILE HD1 H 0.82 0.01 1 922 . 130 ILE N N 122.7 0.15 1 923 . 131 TYR H H 9.82 0.01 1 924 . 131 TYR HA H 5.51 0.01 1 925 . 131 TYR HB2 H 3.05 0.01 1 926 . 131 TYR HB3 H 3.17 0.01 1 927 . 131 TYR HD1 H 6.87 0.01 1 928 . 131 TYR HD2 H 6.87 0.01 1 929 . 131 TYR HE1 H 6.45 0.01 1 930 . 131 TYR HE2 H 6.45 0.01 1 931 . 131 TYR N N 127.2 0.15 1 932 . 132 GLU H H 9.25 0.01 1 933 . 132 GLU HA H 5.32 0.01 1 934 . 132 GLU HB2 H 2.05 0.01 1 935 . 132 GLU HB3 H 2.05 0.01 1 936 . 132 GLU HG2 H 2.31 0.01 1 937 . 132 GLU HG3 H 2.41 0.01 1 938 . 132 GLU N N 119.5 0.15 1 939 . 133 LYS H H 9.42 0.01 1 940 . 133 LYS HA H 3.68 0.01 1 941 . 133 LYS HB2 H 1.21 0.01 1 942 . 133 LYS HB3 H 1.52 0.01 1 943 . 133 LYS HG2 H 0.85 0.01 1 944 . 133 LYS HG3 H 0.14 0.01 1 945 . 133 LYS HD2 H 1.00 0.01 1 946 . 133 LYS HD3 H 1.08 0.01 1 947 . 133 LYS HE2 H 2.54 0.01 2 948 . 133 LYS HE3 H 2.50 0.01 2 949 . 133 LYS N N 127.0 0.15 1 950 . 134 VAL H H 8.74 0.01 1 951 . 134 VAL HA H 4.03 0.01 1 952 . 134 VAL HB H 1.70 0.01 1 953 . 134 VAL HG1 H 0.85 0.01 1 954 . 134 VAL HG2 H 0.80 0.01 1 955 . 134 VAL N N 127.5 0.15 1 956 . 135 GLU H H 7.92 0.01 1 957 . 135 GLU HA H 4.07 0.01 1 958 . 135 GLU HB2 H 1.97 0.01 1 959 . 135 GLU HB3 H 1.81 0.01 1 960 . 135 GLU HG2 H 2.08 0.01 1 961 . 135 GLU HG3 H 2.08 0.01 1 962 . 135 GLU N N 129.0 0.15 1 stop_ save_