data_5320 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for Human B-FABP ; _BMRB_accession_number 5320 _BMRB_flat_file_name bmr5320.str _Entry_type original _Submission_date 2002-03-13 _Accession_date 2002-03-13 _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 Rademacher Martin . . 2 Zimmerman Aukje W. . 3 Rueterjans Heinz . . 4 Veerkamp Jacques H. . 5 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" 768 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-11-04 original author . stop_ _Original_release_date 2002-11-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of fatty acid-binding protein from human brain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rademacher Martin . . 2 Zimmerman Aukje W. . 3 Rueterjans Heinz . . 4 Veerkamp Jacques H. . 5 Luecke Christian . . stop_ _Journal_abbreviation 'Mol. Cell. Biochem.' _Journal_volume 239 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 61 _Page_last 68 _Year 2002 _Details . loop_ _Keyword 'lipid binding protein' 'fatty acid carrier' 'holo form' stop_ save_ ################################## # Molecular system description # ################################## save_system_B-FABP _Saveframe_category molecular_system _Mol_system_name B-FABP _Abbreviation_common B-FABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label B-FABP $B-FABP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'fatty acid carrier' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_B-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'brain-type fatty acid binding protein' _Abbreviation_common B-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 2015-01-28 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 3.71e-90 BMRB 16046 hb-FABP 100.00 131 100.00 100.00 3.71e-90 BMRB 16047 hb-FABP 100.00 131 100.00 100.00 3.71e-90 BMRB 16048 hb-FABP 100.00 131 100.00 100.00 3.71e-90 BMRB 16049 hb-FABP 100.00 131 100.00 100.00 3.71e-90 PDB 1FDQ "Crystal Structure Of Human Brain Fatty Acid Binding Protein" 100.00 131 100.00 100.00 3.71e-90 PDB 1FE3 "Crystal Structure Of Human Brain Fatty Acid Binding Protein Oleic Acid" 100.00 131 100.00 100.00 3.71e-90 PDB 1JJX "Solution Structure Of Recombinant Human Brain-Type Fatty Acid Binding Protein" 100.00 131 100.00 100.00 3.71e-90 DBJ BAA23324 "fatty acid binding protein [Homo sapiens]" 100.00 132 99.24 100.00 2.08e-89 DBJ BAA23645 "B-FABP [Homo sapiens]" 100.00 132 100.00 100.00 3.47e-90 DBJ BAD92052 "Hypothetical protein DKFZp547J2313 variant [Homo sapiens]" 61.83 103 100.00 100.00 1.93e-50 DBJ BAE90445 "unnamed protein product [Macaca fascicularis]" 100.00 132 97.71 99.24 2.43e-88 DBJ BAF82525 "unnamed protein product [Homo sapiens]" 87.79 166 100.00 100.00 6.69e-78 EMBL CAA05773 "hB-FABP [Homo sapiens]" 100.00 132 100.00 100.00 3.47e-90 EMBL CAC21646 "hypothetical protein [Homo sapiens]" 87.79 166 100.00 100.00 6.69e-78 EMBL CAG33338 "FABP7 [Homo sapiens]" 100.00 132 99.24 100.00 7.80e-90 GB AAB87141 "fatty acid binding protein [Homo sapiens]" 100.00 132 100.00 100.00 3.47e-90 GB AAD00507 "mammary derived growth inhibitor related [Homo sapiens]" 100.00 132 100.00 100.00 3.47e-90 GB AAH12299 "Fatty acid binding protein 7, brain [Homo sapiens]" 100.00 132 100.00 100.00 3.47e-90 GB AAY17257 "brain-type fatty acid-binding protein [Sus scrofa]" 100.00 132 96.95 98.47 2.66e-87 GB ABM82363 "fatty acid binding protein 7, brain [synthetic construct]" 100.00 132 100.00 100.00 3.47e-90 REF NP_001020400 "fatty acid-binding protein, brain [Sus scrofa]" 100.00 132 96.95 98.47 2.66e-87 REF NP_001244643 "fatty acid-binding protein, brain [Macaca mulatta]" 100.00 132 97.71 99.24 2.43e-88 REF NP_001270567 "uncharacterized protein LOC101865805 [Macaca fascicularis]" 100.00 132 97.71 99.24 2.43e-88 REF NP_001437 "fatty acid-binding protein, brain [Homo sapiens]" 100.00 132 100.00 100.00 3.47e-90 REF XP_002746967 "PREDICTED: fatty acid-binding protein, brain [Callithrix jacchus]" 100.00 132 97.71 99.24 2.43e-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 3.47e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $B-FABP Human 9606 Eukaryota Metazoa Homo sapiens FABP7 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 $B-FABP 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' plasmid pET-3d 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 $B-FABP . mM 2 4 . 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 $B-FABP . mM 2 4 [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 1.3 loop_ _Task processing stop_ _Details Bruker save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task 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_3D_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label . save_ save_3D_1H-15N_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HTQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name B-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 VAL HA H 4.21 0.01 1 2 . 1 VAL HB H 2.28 0.01 1 3 . 1 VAL HG1 H 0.87 0.01 1 4 . 1 VAL HG2 H 0.97 0.01 1 5 . 2 GLU H H 9.46 0.01 1 6 . 2 GLU HA H 4.18 0.01 1 7 . 2 GLU HB2 H 2.07 0.01 1 8 . 2 GLU HB3 H 2.07 0.01 1 9 . 2 GLU HG2 H 2.43 0.01 1 10 . 2 GLU HG3 H 2.43 0.01 1 11 . 2 GLU N N 121.9 0.1 1 12 . 3 ALA H H 8.02 0.01 1 13 . 3 ALA HA H 4.07 0.01 1 14 . 3 ALA HB H 1.22 0.01 1 15 . 3 ALA N N 121.0 0.1 1 16 . 4 PHE H H 8.02 0.01 1 17 . 4 PHE HA H 4.40 0.01 1 18 . 4 PHE HB2 H 3.05 0.01 1 19 . 4 PHE HB3 H 3.29 0.01 1 20 . 4 PHE HD1 H 7.12 0.01 1 21 . 4 PHE HD2 H 7.12 0.01 1 22 . 4 PHE HE1 H 6.90 0.01 1 23 . 4 PHE HE2 H 6.90 0.01 1 24 . 4 PHE HZ H 7.57 0.01 1 25 . 4 PHE N N 111.3 0.1 1 26 . 5 CYS H H 7.44 0.01 1 27 . 5 CYS HA H 4.56 0.01 1 28 . 5 CYS HB2 H 3.32 0.01 1 29 . 5 CYS HB3 H 2.76 0.01 1 30 . 5 CYS N N 116.7 0.1 1 31 . 6 ALA H H 8.42 0.01 1 32 . 6 ALA HA H 4.21 0.01 1 33 . 6 ALA HB H 0.67 0.01 1 34 . 6 ALA N N 129.5 0.1 1 35 . 7 THR H H 7.85 0.01 1 36 . 7 THR HA H 4.67 0.01 1 37 . 7 THR HB H 3.93 0.01 1 38 . 7 THR HG2 H 1.05 0.01 1 39 . 7 THR N N 115.5 0.1 1 40 . 8 TRP H H 9.71 0.01 1 41 . 8 TRP HA H 5.30 0.01 1 42 . 8 TRP HB2 H 3.20 0.01 1 43 . 8 TRP HB3 H 3.20 0.01 1 44 . 8 TRP HD1 H 7.06 0.01 1 45 . 8 TRP HE1 H 10.07 0.01 1 46 . 8 TRP HE3 H 7.15 0.01 1 47 . 8 TRP HZ2 H 7.29 0.01 1 48 . 8 TRP HZ3 H 7.19 0.01 1 49 . 8 TRP HH2 H 6.84 0.01 1 50 . 8 TRP N N 127.8 0.1 1 51 . 8 TRP NE1 N 129.3 0.1 1 52 . 9 LYS H H 9.81 0.01 1 53 . 9 LYS HA H 5.40 0.01 1 54 . 9 LYS HB2 H 1.82 0.01 1 55 . 9 LYS HB3 H 1.94 0.01 1 56 . 9 LYS HG2 H 1.56 0.01 1 57 . 9 LYS HG3 H 1.42 0.01 1 58 . 9 LYS HD2 H 1.70 0.01 1 59 . 9 LYS HD3 H 1.70 0.01 1 60 . 9 LYS HE2 H 2.93 0.01 1 61 . 9 LYS HE3 H 2.93 0.01 1 62 . 9 LYS N N 121.1 0.1 1 63 . 10 LEU H H 7.77 0.01 1 64 . 10 LEU HA H 3.89 0.01 1 65 . 10 LEU HB2 H 1.54 0.01 1 66 . 10 LEU HB3 H 1.54 0.01 1 67 . 10 LEU HG H 1.34 0.01 1 68 . 10 LEU HD1 H 0.83 0.01 1 69 . 10 LEU HD2 H 0.35 0.01 1 70 . 10 LEU N N 125.7 0.1 1 71 . 11 THR H H 9.54 0.01 1 72 . 11 THR HA H 4.58 0.01 1 73 . 11 THR HB H 4.18 0.01 1 74 . 11 THR HG2 H 1.20 0.01 1 75 . 11 THR N N 118.2 0.1 1 76 . 12 ASN H H 7.65 0.01 1 77 . 12 ASN HA H 4.87 0.01 1 78 . 12 ASN HB2 H 2.72 0.01 1 79 . 12 ASN HB3 H 2.58 0.01 1 80 . 12 ASN HD21 H 7.77 0.01 1 81 . 12 ASN HD22 H 7.23 0.01 1 82 . 12 ASN N N 118.4 0.1 1 83 . 12 ASN ND2 N 111.1 0.1 1 84 . 13 SER HA H 5.08 0.01 1 85 . 13 SER HB2 H 3.44 0.01 1 86 . 13 SER HB3 H 3.72 0.01 1 87 . 14 GLN H H 9.34 0.01 1 88 . 14 GLN HA H 4.84 0.01 1 89 . 14 GLN HB2 H 2.03 0.01 1 90 . 14 GLN HB3 H 2.20 0.01 1 91 . 14 GLN HG2 H 2.35 0.01 1 92 . 14 GLN HG3 H 2.35 0.01 1 93 . 14 GLN HE21 H 7.64 0.01 1 94 . 14 GLN HE22 H 6.89 0.01 1 95 . 14 GLN N N 127.3 0.1 1 96 . 14 GLN NE2 N 112.1 0.1 1 97 . 15 ASN H H 9.42 0.01 1 98 . 15 ASN HA H 4.83 0.01 1 99 . 15 ASN HB2 H 2.75 0.01 1 100 . 15 ASN HB3 H 3.83 0.01 1 101 . 15 ASN HD21 H 7.38 0.01 1 102 . 15 ASN HD22 H 6.77 0.01 1 103 . 15 ASN N N 122.6 0.1 1 104 . 15 ASN ND2 N 114.6 0.1 1 105 . 16 PHE H H 8.74 0.01 1 106 . 16 PHE HA H 4.47 0.01 1 107 . 16 PHE HB2 H 2.93 0.01 1 108 . 16 PHE HB3 H 3.20 0.01 1 109 . 16 PHE HD1 H 7.04 0.01 1 110 . 16 PHE HD2 H 7.04 0.01 1 111 . 16 PHE HE1 H 7.04 0.01 9 112 . 16 PHE HE2 H 7.04 0.01 9 113 . 16 PHE HZ H 6.94 0.01 9 114 . 16 PHE N N 119.8 0.1 1 115 . 17 ASP H H 8.70 0.01 1 116 . 17 ASP HA H 4.29 0.01 1 117 . 17 ASP HB2 H 2.54 0.01 1 118 . 17 ASP HB3 H 2.91 0.01 1 119 . 17 ASP N N 119.8 0.1 1 120 . 18 GLU H H 8.25 0.01 1 121 . 18 GLU HA H 3.79 0.01 1 122 . 18 GLU HB2 H 2.06 0.01 1 123 . 18 GLU HB3 H 1.94 0.01 1 124 . 18 GLU HG2 H 2.49 0.01 1 125 . 18 GLU HG3 H 2.41 0.01 1 126 . 18 GLU N N 117.9 0.1 1 127 . 19 TYR H H 7.61 0.01 1 128 . 19 TYR HA H 3.95 0.01 1 129 . 19 TYR HB2 H 3.04 0.01 1 130 . 19 TYR HB3 H 2.93 0.01 1 131 . 19 TYR HD1 H 6.70 0.01 1 132 . 19 TYR HD2 H 6.70 0.01 1 133 . 19 TYR HE1 H 6.39 0.01 1 134 . 19 TYR HE2 H 6.39 0.01 1 135 . 19 TYR N N 121.0 0.1 1 136 . 20 MET H H 8.24 0.01 1 137 . 20 MET HA H 3.26 0.01 1 138 . 20 MET HB2 H 2.13 0.01 1 139 . 20 MET HB3 H 2.13 0.01 1 140 . 20 MET HG2 H 1.26 0.01 1 141 . 20 MET HG3 H 1.40 0.01 1 142 . 20 MET HE H 2.12 0.01 9 143 . 20 MET N N 116.9 0.1 1 144 . 21 LYS H H 8.52 0.01 1 145 . 21 LYS HA H 3.75 0.01 1 146 . 21 LYS HB2 H 1.83 0.01 1 147 . 21 LYS HB3 H 1.83 0.01 1 148 . 21 LYS HG2 H 1.43 0.01 1 149 . 21 LYS HG3 H 1.21 0.01 1 150 . 21 LYS HD2 H 1.63 0.01 1 151 . 21 LYS HD3 H 1.63 0.01 1 152 . 21 LYS HE2 H 2.88 0.01 1 153 . 21 LYS HE3 H 2.88 0.01 1 154 . 21 LYS N N 119.0 0.1 1 155 . 22 ALA H H 8.07 0.01 1 156 . 22 ALA HA H 4.08 0.01 1 157 . 22 ALA HB H 1.63 0.01 1 158 . 22 ALA N N 124.0 0.1 1 159 . 23 LEU H H 7.38 0.01 1 160 . 23 LEU HA H 3.39 0.01 1 161 . 23 LEU HB2 H 1.17 0.01 1 162 . 23 LEU HB3 H 1.17 0.01 1 163 . 23 LEU HG H 1.04 0.01 1 164 . 23 LEU HD1 H 0.20 0.01 1 165 . 23 LEU HD2 H 0.24 0.01 1 166 . 23 LEU N N 116.3 0.1 1 167 . 24 GLY H H 7.61 0.01 1 168 . 24 GLY HA2 H 3.61 0.01 1 169 . 24 GLY HA3 H 4.17 0.01 1 170 . 24 GLY N N 106.0 0.1 1 171 . 25 VAL H H 7.55 0.01 1 172 . 25 VAL HA H 3.69 0.01 1 173 . 25 VAL HB H 1.40 0.01 1 174 . 25 VAL HG1 H 0.79 0.01 1 175 . 25 VAL HG2 H 0.95 0.01 1 176 . 25 VAL N N 122.0 0.1 1 177 . 26 GLY H H 8.94 0.01 1 178 . 26 GLY HA2 H 4.04 0.01 1 179 . 26 GLY HA3 H 4.00 0.01 1 180 . 26 GLY N N 115.8 0.1 1 181 . 27 PHE H H 8.69 0.01 9 182 . 27 PHE HA H 3.85 0.01 1 183 . 27 PHE HB2 H 3.26 0.01 1 184 . 27 PHE HB3 H 3.03 0.01 1 185 . 27 PHE HD1 H 7.18 0.01 1 186 . 27 PHE HD2 H 7.18 0.01 1 187 . 27 PHE HE1 H 7.30 0.01 9 188 . 27 PHE HE2 H 7.30 0.01 9 189 . 27 PHE HZ H 7.30 0.01 9 190 . 27 PHE N N 121.0 0.1 9 191 . 28 ALA H H 8.83 0.01 1 192 . 28 ALA HA H 3.96 0.01 1 193 . 28 ALA HB H 1.45 0.01 1 194 . 28 ALA N N 120.8 0.1 1 195 . 29 THR H H 7.61 0.01 1 196 . 29 THR HA H 3.70 0.01 1 197 . 29 THR HB H 3.91 0.01 1 198 . 29 THR HG2 H 0.88 0.01 1 199 . 29 THR N N 115.8 0.1 1 200 . 30 ARG H H 8.44 0.01 1 201 . 30 ARG HA H 3.87 0.01 1 202 . 30 ARG HB2 H 1.67 0.01 1 203 . 30 ARG HB3 H 1.67 0.01 1 204 . 30 ARG N N 122.9 0.1 1 205 . 31 GLN H H 7.73 0.01 1 206 . 31 GLN HA H 3.84 0.01 1 207 . 31 GLN HB2 H 1.89 0.01 1 208 . 31 GLN HB3 H 1.89 0.01 1 209 . 31 GLN HG2 H 1.99 0.01 1 210 . 31 GLN HG3 H 1.99 0.01 1 211 . 31 GLN HE21 H 6.84 0.01 1 212 . 31 GLN HE22 H 6.82 0.01 1 213 . 31 GLN N N 116.2 0.1 1 214 . 31 GLN NE2 N 113.5 0.1 1 215 . 32 VAL H H 6.80 0.01 1 216 . 32 VAL HA H 3.70 0.01 1 217 . 32 VAL HB H 1.74 0.01 1 218 . 32 VAL HG1 H 0.53 0.01 1 219 . 32 VAL HG2 H 0.80 0.01 1 220 . 32 VAL N N 116.9 0.1 1 221 . 33 GLY H H 8.87 0.01 1 222 . 33 GLY HA2 H 3.54 0.01 1 223 . 33 GLY HA3 H 3.65 0.01 1 224 . 33 GLY N N 110.7 0.1 1 225 . 34 ASN H H 8.29 0.01 1 226 . 34 ASN HA H 4.83 0.01 1 227 . 34 ASN HB2 H 2.76 0.01 1 228 . 34 ASN HB3 H 2.68 0.01 1 229 . 34 ASN HD21 H 7.41 0.01 1 230 . 34 ASN HD22 H 6.80 0.01 1 231 . 34 ASN N N 116.8 0.1 1 232 . 34 ASN ND2 N 112.8 0.1 1 233 . 35 VAL H H 7.27 0.01 1 234 . 35 VAL HA H 4.52 0.01 1 235 . 35 VAL HB H 2.29 0.01 1 236 . 35 VAL HG1 H 0.95 0.01 1 237 . 35 VAL HG2 H 1.00 0.01 1 238 . 35 VAL N N 112.3 0.1 1 239 . 36 THR H H 7.48 0.01 1 240 . 36 THR HA H 4.23 0.01 1 241 . 36 THR HB H 4.04 0.01 1 242 . 36 THR HG2 H 1.26 0.01 1 243 . 36 THR N N 117.8 0.1 1 244 . 38 PRO HA H 4.11 0.01 1 245 . 38 PRO HB2 H 2.05 0.01 1 246 . 38 PRO HB3 H 2.33 0.01 1 247 . 38 PRO HG2 H 1.99 0.01 1 248 . 38 PRO HG3 H 1.99 0.01 1 249 . 38 PRO HD2 H 3.40 0.01 2 250 . 38 PRO HD3 H 3.32 0.01 2 251 . 39 THR H H 8.56 0.01 1 252 . 39 THR HA H 5.33 0.01 1 253 . 39 THR HB H 4.05 0.01 1 254 . 39 THR HG2 H 1.23 0.01 1 255 . 39 THR N N 117.6 0.1 1 256 . 40 VAL H H 9.78 0.01 1 257 . 40 VAL HA H 5.15 0.01 1 258 . 40 VAL HB H 1.71 0.01 1 259 . 40 VAL HG1 H 0.72 0.01 1 260 . 40 VAL HG2 H 0.88 0.01 1 261 . 40 VAL N N 128.7 0.1 1 262 . 41 ILE H H 9.82 0.01 1 263 . 41 ILE HA H 5.11 0.01 1 264 . 41 ILE HB H 1.70 0.01 1 265 . 41 ILE HG12 H 1.27 0.01 9 266 . 41 ILE HG13 H 1.57 0.01 1 267 . 41 ILE HG2 H 0.85 0.01 1 268 . 41 ILE HD1 H 0.86 0.01 9 269 . 41 ILE N N 128.2 0.1 1 270 . 42 ILE H H 8.37 0.01 1 271 . 42 ILE HA H 5.31 0.01 1 272 . 42 ILE HB H 2.59 0.01 1 273 . 42 ILE HG12 H 1.07 0.01 1 274 . 42 ILE HG13 H 1.07 0.01 1 275 . 42 ILE HG2 H 0.80 0.01 1 276 . 42 ILE HD1 H 1.07 0.01 9 277 . 42 ILE N N 130.2 0.1 1 278 . 43 SER H H 9.26 0.01 1 279 . 43 SER HA H 4.79 0.01 1 280 . 43 SER HB2 H 3.79 0.01 1 281 . 43 SER HB3 H 3.65 0.01 1 282 . 43 SER N N 121.9 0.1 1 283 . 44 GLN H H 8.50 0.01 1 284 . 44 GLN HA H 4.96 0.01 1 285 . 44 GLN HB2 H 1.99 0.01 1 286 . 44 GLN HB3 H 1.84 0.01 1 287 . 44 GLN HG2 H 2.11 0.01 1 288 . 44 GLN HG3 H 2.28 0.01 1 289 . 44 GLN HE21 H 6.75 0.01 1 290 . 44 GLN HE22 H 7.33 0.01 1 291 . 44 GLN N N 118.0 0.1 1 292 . 44 GLN NE2 N 110.5 0.1 1 293 . 45 GLU H H 8.52 0.01 1 294 . 45 GLU HA H 4.48 0.01 1 295 . 45 GLU HB2 H 1.62 0.01 1 296 . 45 GLU HB3 H 1.79 0.01 1 297 . 45 GLU HG2 H 2.03 0.01 1 298 . 45 GLU HG3 H 2.03 0.01 1 299 . 45 GLU N N 125.7 0.1 1 300 . 46 GLY H H 8.97 0.01 1 301 . 46 GLY HA2 H 3.62 0.01 1 302 . 46 GLY HA3 H 3.97 0.01 1 303 . 46 GLY N N 117.2 0.1 1 304 . 47 ASP H H 8.75 0.01 1 305 . 47 ASP HA H 4.59 0.01 1 306 . 47 ASP HB2 H 2.72 0.01 1 307 . 47 ASP HB3 H 2.72 0.01 1 308 . 47 ASP N N 126.7 0.1 1 309 . 48 LYS H H 7.79 0.01 1 310 . 48 LYS HA H 4.54 0.01 1 311 . 48 LYS HB2 H 1.65 0.01 1 312 . 48 LYS HB3 H 1.65 0.01 1 313 . 48 LYS HG2 H 1.45 0.01 1 314 . 48 LYS HG3 H 1.09 0.01 1 315 . 48 LYS HD2 H 1.39 0.01 1 316 . 48 LYS HD3 H 1.33 0.01 1 317 . 48 LYS HE2 H 2.83 0.01 1 318 . 48 LYS HE3 H 2.83 0.01 1 319 . 48 LYS N N 118.6 0.1 1 320 . 49 VAL H H 8.59 0.01 1 321 . 49 VAL HA H 4.21 0.01 1 322 . 49 VAL HB H 0.86 0.01 1 323 . 49 VAL HG1 H 0.55 0.01 1 324 . 49 VAL HG2 H 0.67 0.01 1 325 . 49 VAL N N 125.2 0.1 1 326 . 50 VAL H H 8.59 0.01 1 327 . 50 VAL HA H 4.67 0.01 1 328 . 50 VAL HB H 1.82 0.01 1 329 . 50 VAL HG1 H 0.72 0.01 1 330 . 50 VAL HG2 H 0.58 0.01 1 331 . 50 VAL N N 125.0 0.1 1 332 . 51 ILE H H 8.64 0.01 1 333 . 51 ILE HA H 4.87 0.01 1 334 . 51 ILE HB H 1.81 0.01 1 335 . 51 ILE HG12 H 1.05 0.01 1 336 . 51 ILE HG13 H 1.05 0.01 1 337 . 51 ILE HG2 H 0.63 0.01 1 338 . 51 ILE HD1 H 0.82 0.01 1 339 . 51 ILE N N 122.5 0.1 1 340 . 52 ARG H H 9.48 0.01 1 341 . 52 ARG HA H 5.16 0.01 1 342 . 52 ARG HB2 H 1.84 0.01 1 343 . 52 ARG HB3 H 1.72 0.01 1 344 . 52 ARG HG2 H 1.74 0.01 1 345 . 52 ARG HG3 H 1.51 0.01 1 346 . 52 ARG HD2 H 3.13 0.01 1 347 . 52 ARG HD3 H 3.13 0.01 1 348 . 52 ARG HE H 7.29 0.01 1 349 . 52 ARG N N 132.4 0.1 1 350 . 52 ARG NE N 85.1 0.1 1 351 . 53 THR H H 9.01 0.01 1 352 . 53 THR HA H 5.08 0.01 1 353 . 53 THR HB H 4.34 0.01 1 354 . 53 THR HG2 H 1.11 0.01 1 355 . 53 THR N N 121.6 0.1 1 356 . 54 LEU H H 9.74 0.01 1 357 . 54 LEU HA H 5.33 0.01 1 358 . 54 LEU HB2 H 1.79 0.01 1 359 . 54 LEU HB3 H 1.79 0.01 1 360 . 54 LEU HG H 1.54 0.01 1 361 . 54 LEU HD1 H 0.84 0.01 1 362 . 54 LEU HD2 H 0.84 0.01 1 363 . 54 LEU N N 127.5 0.1 1 364 . 55 SER H H 8.56 0.01 1 365 . 55 SER HA H 4.95 0.01 1 366 . 55 SER HB2 H 3.93 0.01 1 367 . 55 SER HB3 H 4.13 0.01 1 368 . 55 SER N N 115.6 0.1 1 369 . 56 THR HA H 4.08 0.01 1 370 . 56 THR HB H 4.30 0.01 1 371 . 56 THR HG2 H 1.26 0.01 1 372 . 57 PHE H H 7.66 0.01 1 373 . 57 PHE HA H 4.65 0.01 1 374 . 57 PHE HB2 H 2.76 0.01 1 375 . 57 PHE HB3 H 3.15 0.01 1 376 . 57 PHE HD1 H 7.18 0.01 1 377 . 57 PHE HD2 H 7.18 0.01 1 378 . 57 PHE HE1 H 7.18 0.01 1 379 . 57 PHE HE2 H 7.18 0.01 1 380 . 57 PHE HZ H 6.88 0.01 9 381 . 57 PHE N N 120.4 0.1 1 382 . 58 LYS H H 6.88 0.01 1 383 . 58 LYS HA H 4.21 0.01 1 384 . 58 LYS HB2 H 1.30 0.01 1 385 . 58 LYS HB3 H 1.42 0.01 1 386 . 58 LYS HG2 H 0.98 0.01 1 387 . 58 LYS HG3 H 0.79 0.01 1 388 . 58 LYS HD2 H 1.52 0.01 1 389 . 58 LYS HD3 H 1.52 0.01 1 390 . 58 LYS HE2 H 2.69 0.01 1 391 . 58 LYS HE3 H 2.69 0.01 1 392 . 58 LYS N N 115.6 0.1 1 393 . 59 ASN H H 8.61 0.01 1 394 . 59 ASN HA H 5.88 0.01 1 395 . 59 ASN HB2 H 2.67 0.01 1 396 . 59 ASN HB3 H 2.89 0.01 1 397 . 59 ASN HD21 H 7.40 0.01 1 398 . 59 ASN HD22 H 6.46 0.01 1 399 . 59 ASN N N 123.3 0.1 1 400 . 59 ASN ND2 N 110.9 0.1 1 401 . 60 THR H H 9.40 0.01 1 402 . 60 THR HA H 4.89 0.01 1 403 . 60 THR HB H 4.36 0.01 1 404 . 60 THR HG2 H 1.06 0.01 1 405 . 60 THR N N 112.3 0.1 1 406 . 61 GLU H H 8.68 0.01 1 407 . 61 GLU HA H 5.13 0.01 1 408 . 61 GLU HB2 H 1.91 0.01 1 409 . 61 GLU HB3 H 1.91 0.01 1 410 . 61 GLU HG2 H 2.05 0.01 1 411 . 61 GLU HG3 H 2.05 0.01 1 412 . 61 GLU N N 122.7 0.1 1 413 . 62 ILE H H 8.38 0.01 1 414 . 62 ILE HA H 4.89 0.01 1 415 . 62 ILE HB H 1.88 0.01 1 416 . 62 ILE HG12 H 1.70 0.01 1 417 . 62 ILE HG13 H 1.70 0.01 1 418 . 62 ILE HG2 H 1.28 0.01 1 419 . 62 ILE HD1 H 0.94 0.01 1 420 . 62 ILE N N 119.0 0.1 1 421 . 63 SER H H 8.11 0.01 1 422 . 63 SER HA H 5.29 0.01 1 423 . 63 SER HB2 H 3.46 0.01 1 424 . 63 SER HB3 H 3.57 0.01 1 425 . 63 SER N N 115.4 0.1 1 426 . 64 PHE H H 8.07 0.01 1 427 . 64 PHE HA H 4.70 0.01 1 428 . 64 PHE HB2 H 2.76 0.01 1 429 . 64 PHE HB3 H 1.70 0.01 1 430 . 64 PHE HD1 H 6.18 0.01 1 431 . 64 PHE HD2 H 6.18 0.01 1 432 . 64 PHE HE1 H 6.69 0.01 1 433 . 64 PHE HE2 H 6.69 0.01 1 434 . 64 PHE HZ H 6.69 0.01 1 435 . 64 PHE N N 119.6 0.1 1 436 . 65 GLN H H 8.86 0.01 1 437 . 65 GLN HA H 4.84 0.01 1 438 . 65 GLN HB2 H 1.89 0.01 1 439 . 65 GLN HB3 H 2.08 0.01 1 440 . 65 GLN HG2 H 2.39 0.01 1 441 . 65 GLN HG3 H 2.35 0.01 1 442 . 65 GLN HE21 H 7.54 0.01 1 443 . 65 GLN HE22 H 6.79 0.01 1 444 . 65 GLN N N 117.6 0.1 1 445 . 65 GLN NE2 N 111.7 0.1 1 446 . 66 LEU H H 9.21 0.01 1 447 . 66 LEU HA H 4.50 0.01 1 448 . 66 LEU HB2 H 1.64 0.01 1 449 . 66 LEU HB3 H 1.85 0.01 1 450 . 66 LEU HG H 1.84 0.01 1 451 . 66 LEU HD1 H 0.97 0.01 1 452 . 66 LEU HD2 H 0.81 0.01 1 453 . 66 LEU N N 126.5 0.1 1 454 . 67 GLY H H 9.52 0.01 1 455 . 67 GLY HA2 H 3.49 0.01 1 456 . 67 GLY HA3 H 4.28 0.01 1 457 . 67 GLY N N 110.1 0.1 1 458 . 68 GLU H H 7.76 0.01 1 459 . 68 GLU HA H 4.76 0.01 1 460 . 68 GLU HB2 H 2.01 0.01 1 461 . 68 GLU HB3 H 2.01 0.01 1 462 . 68 GLU HG2 H 2.26 0.01 1 463 . 68 GLU HG3 H 2.26 0.01 1 464 . 68 GLU N N 120.3 0.1 1 465 . 69 GLU H H 8.97 0.01 1 466 . 69 GLU HA H 5.04 0.01 1 467 . 69 GLU HB2 H 1.97 0.01 1 468 . 69 GLU HB3 H 1.97 0.01 1 469 . 69 GLU HG2 H 2.12 0.01 1 470 . 69 GLU HG3 H 2.12 0.01 1 471 . 69 GLU N N 130.7 0.1 1 472 . 70 PHE H H 9.45 0.01 1 473 . 70 PHE HA H 5.21 0.01 1 474 . 70 PHE HB2 H 3.27 0.01 1 475 . 70 PHE HB3 H 3.31 0.01 1 476 . 70 PHE HD1 H 7.42 0.01 1 477 . 70 PHE HD2 H 7.42 0.01 1 478 . 70 PHE HE1 H 6.87 0.01 1 479 . 70 PHE HE2 H 6.87 0.01 1 480 . 70 PHE HZ H 6.30 0.01 1 481 . 70 PHE N N 123.6 0.1 1 482 . 71 ASP H H 8.51 0.01 1 483 . 71 ASP HA H 5.21 0.01 1 484 . 71 ASP HB2 H 2.64 0.01 1 485 . 71 ASP HB3 H 2.74 0.01 1 486 . 71 ASP N N 119.9 0.1 1 487 . 72 GLU H H 8.71 0.01 1 488 . 72 GLU HA H 4.78 0.01 1 489 . 72 GLU HB2 H 1.82 0.01 1 490 . 72 GLU HB3 H 1.82 0.01 1 491 . 72 GLU HG2 H 2.32 0.01 1 492 . 72 GLU HG3 H 2.32 0.01 1 493 . 72 GLU N N 125.8 0.1 1 494 . 73 THR H H 9.02 0.01 1 495 . 73 THR HA H 5.43 0.01 1 496 . 73 THR HB H 4.02 0.01 1 497 . 73 THR HG2 H 1.22 0.01 1 498 . 73 THR N N 125.8 0.1 1 499 . 74 THR H H 8.87 0.01 1 500 . 74 THR HA H 4.42 0.01 1 501 . 74 THR HB H 4.34 0.01 1 502 . 74 THR HG1 H 6.04 0.01 1 503 . 74 THR HG2 H 0.99 0.01 1 504 . 74 THR N N 118.8 0.1 1 505 . 75 ALA H H 9.49 0.01 1 506 . 75 ALA HA H 3.92 0.01 1 507 . 75 ALA HB H 1.43 0.01 1 508 . 75 ALA N N 122.5 0.1 1 509 . 76 ASP H H 9.07 0.01 1 510 . 76 ASP HA H 4.55 0.01 1 511 . 76 ASP HB2 H 2.84 0.01 1 512 . 76 ASP HB3 H 2.13 0.01 1 513 . 76 ASP N N 110.2 0.1 1 514 . 77 ASP H H 7.98 0.01 1 515 . 77 ASP HA H 4.00 0.01 1 516 . 77 ASP HB2 H 2.71 0.01 1 517 . 77 ASP HB3 H 2.84 0.01 1 518 . 77 ASP N N 115.1 0.1 1 519 . 78 ARG H H 7.39 0.01 1 520 . 78 ARG HA H 4.20 0.01 1 521 . 78 ARG HB2 H 1.27 0.01 1 522 . 78 ARG HB3 H 0.58 0.01 1 523 . 78 ARG HG2 H 1.03 0.01 1 524 . 78 ARG HG3 H 0.81 0.01 1 525 . 78 ARG HD2 H 2.42 0.01 1 526 . 78 ARG HD3 H 0.31 0.01 1 527 . 78 ARG HE H 9.53 0.01 1 528 . 78 ARG HH21 H 6.15 0.01 1 529 . 78 ARG HH22 H 6.15 0.01 1 530 . 78 ARG N N 116.5 0.1 1 531 . 78 ARG NE N 89.4 0.1 1 532 . 78 ARG NH2 N 72.8 0.1 1 533 . 79 ASN H H 8.71 0.01 1 534 . 79 ASN HA H 5.22 0.01 1 535 . 79 ASN HB2 H 2.77 0.01 1 536 . 79 ASN HB3 H 2.77 0.01 1 537 . 79 ASN HD21 H 7.53 0.01 1 538 . 79 ASN HD22 H 6.92 0.01 1 539 . 79 ASN N N 122.1 0.1 1 540 . 79 ASN ND2 N 113.4 0.1 1 541 . 80 CYS H H 9.19 0.01 1 542 . 80 CYS HA H 5.25 0.01 1 543 . 80 CYS HB2 H 2.84 0.01 1 544 . 80 CYS HB3 H 2.61 0.01 1 545 . 80 CYS N N 120.8 0.1 1 546 . 81 LYS H H 9.05 0.01 1 547 . 81 LYS HA H 4.92 0.01 1 548 . 81 LYS HB2 H 1.84 0.01 1 549 . 81 LYS HB3 H 1.84 0.01 1 550 . 81 LYS HG2 H 1.50 0.01 2 551 . 81 LYS HG3 H 1.41 0.01 2 552 . 81 LYS HD2 H 1.61 0.01 1 553 . 81 LYS HD3 H 1.61 0.01 1 554 . 81 LYS HE2 H 2.93 0.01 1 555 . 81 LYS HE3 H 2.93 0.01 1 556 . 81 LYS N N 123.3 0.1 1 557 . 82 SER H H 9.05 0.01 1 558 . 82 SER HA H 5.80 0.01 1 559 . 82 SER HB2 H 2.13 0.01 1 560 . 82 SER HB3 H 3.20 0.01 1 561 . 82 SER HG H 5.89 0.01 1 562 . 82 SER N N 124.5 0.1 1 563 . 83 VAL H H 8.22 0.01 1 564 . 83 VAL HA H 4.15 0.01 1 565 . 83 VAL HB H 1.88 0.01 1 566 . 83 VAL HG1 H 0.80 0.01 1 567 . 83 VAL HG2 H 0.80 0.01 1 568 . 83 VAL N N 117.3 0.1 1 569 . 84 VAL H H 9.77 0.01 1 570 . 84 VAL HA H 5.26 0.01 1 571 . 84 VAL HB H 1.02 0.01 1 572 . 84 VAL HG1 H 0.46 0.01 1 573 . 84 VAL HG2 H -0.38 0.01 1 574 . 84 VAL N N 130.8 0.1 1 575 . 85 SER H H 9.16 0.01 1 576 . 85 SER HA H 4.79 0.01 1 577 . 85 SER HB2 H 3.70 0.01 1 578 . 85 SER HB3 H 3.70 0.01 1 579 . 85 SER N N 120.6 0.1 1 580 . 86 LEU H H 8.79 0.01 1 581 . 86 LEU HA H 5.11 0.01 1 582 . 86 LEU HB2 H 1.41 0.01 1 583 . 86 LEU HB3 H 1.74 0.01 1 584 . 86 LEU HG H 1.53 0.01 1 585 . 86 LEU HD1 H 0.85 0.01 1 586 . 86 LEU HD2 H 0.85 0.01 1 587 . 86 LEU N N 122.5 0.1 1 588 . 87 ASP H H 9.03 0.01 1 589 . 87 ASP HA H 4.82 0.01 1 590 . 87 ASP HB2 H 2.42 0.01 1 591 . 87 ASP HB3 H 2.65 0.01 1 592 . 87 ASP N N 126.8 0.1 1 593 . 88 GLY H H 8.79 0.01 1 594 . 88 GLY HA2 H 3.62 0.01 1 595 . 88 GLY HA3 H 4.05 0.01 1 596 . 88 GLY N N 114.9 0.1 1 597 . 89 ASP H H 8.66 0.01 1 598 . 89 ASP HA H 4.79 0.01 1 599 . 89 ASP HB2 H 2.84 0.01 1 600 . 89 ASP HB3 H 2.84 0.01 1 601 . 89 ASP N N 126.0 0.1 1 602 . 90 LYS H H 7.91 0.01 1 603 . 90 LYS HA H 4.97 0.01 1 604 . 90 LYS HB2 H 1.99 0.01 1 605 . 90 LYS HB3 H 1.99 0.01 1 606 . 90 LYS HG2 H 1.37 0.01 1 607 . 90 LYS HG3 H 1.37 0.01 1 608 . 90 LYS HD2 H 1.61 0.01 1 609 . 90 LYS HD3 H 1.61 0.01 1 610 . 90 LYS HE2 H 2.98 0.01 1 611 . 90 LYS HE3 H 2.98 0.01 1 612 . 90 LYS N N 119.1 0.1 1 613 . 91 LEU H H 8.49 0.01 1 614 . 91 LEU HA H 4.90 0.01 1 615 . 91 LEU HB2 H 1.09 0.01 1 616 . 91 LEU HB3 H 0.65 0.01 1 617 . 91 LEU HG H 0.93 0.01 1 618 . 91 LEU HD1 H 0.39 0.01 1 619 . 91 LEU HD2 H 0.27 0.01 1 620 . 91 LEU N N 122.9 0.1 1 621 . 92 VAL H H 9.64 0.01 1 622 . 92 VAL HA H 4.61 0.01 1 623 . 92 VAL HB H 2.08 0.01 1 624 . 92 VAL HG1 H 0.88 0.01 1 625 . 92 VAL HG2 H 0.97 0.01 1 626 . 92 VAL N N 131.0 0.1 1 627 . 93 HIS H H 9.14 0.01 1 628 . 93 HIS HA H 5.49 0.01 1 629 . 93 HIS HB2 H 2.82 0.01 1 630 . 93 HIS HB3 H 3.46 0.01 1 631 . 93 HIS HD2 H 6.42 0.01 1 632 . 93 HIS HE1 H 7.74 0.01 1 633 . 93 HIS HE2 H 11.93 0.01 1 634 . 93 HIS N N 131.1 0.1 1 635 . 93 HIS NE2 N 163.2 0.1 1 636 . 94 ILE H H 9.27 0.01 1 637 . 94 ILE HA H 4.55 0.01 1 638 . 94 ILE HB H 1.75 0.01 1 639 . 94 ILE HG12 H 1.54 0.01 1 640 . 94 ILE HG13 H 1.02 0.01 1 641 . 94 ILE HG2 H 0.91 0.01 1 642 . 94 ILE HD1 H 0.78 0.01 1 643 . 94 ILE N N 126.6 0.1 1 644 . 95 GLN H H 8.53 0.01 1 645 . 95 GLN HA H 5.01 0.01 1 646 . 95 GLN HB2 H 1.76 0.01 1 647 . 95 GLN HB3 H 1.85 0.01 1 648 . 95 GLN HG2 H 2.17 0.01 1 649 . 95 GLN HG3 H 2.17 0.01 1 650 . 95 GLN HE21 H 6.98 0.01 1 651 . 95 GLN HE22 H 6.28 0.01 1 652 . 95 GLN N N 126.2 0.1 1 653 . 95 GLN NE2 N 112.9 0.1 1 654 . 96 LYS H H 8.70 0.01 1 655 . 96 LYS HA H 5.61 0.01 1 656 . 96 LYS HB2 H 1.98 0.01 1 657 . 96 LYS HB3 H 1.94 0.01 1 658 . 96 LYS HG2 H 1.39 0.01 1 659 . 96 LYS HG3 H 1.47 0.01 1 660 . 96 LYS HD2 H 1.64 0.01 1 661 . 96 LYS HD3 H 1.64 0.01 1 662 . 96 LYS HE2 H 2.83 0.01 1 663 . 96 LYS HE3 H 2.83 0.01 1 664 . 96 LYS N N 121.2 0.1 1 665 . 97 TRP H H 8.36 0.01 1 666 . 97 TRP HA H 4.90 0.01 1 667 . 97 TRP HB2 H 3.14 0.01 1 668 . 97 TRP HB3 H 3.79 0.01 1 669 . 97 TRP HD1 H 7.14 0.01 1 670 . 97 TRP HE1 H 10.16 0.01 1 671 . 97 TRP HE3 H 7.23 0.01 1 672 . 97 TRP HZ2 H 7.14 0.01 1 673 . 97 TRP HZ3 H 6.90 0.01 1 674 . 97 TRP HH2 H 6.49 0.01 1 675 . 97 TRP N N 128.0 0.1 1 676 . 97 TRP NE1 N 129.2 0.1 1 677 . 98 ASP H H 9.21 0.01 1 678 . 98 ASP HA H 4.23 0.01 1 679 . 98 ASP HB2 H 2.31 0.01 1 680 . 98 ASP HB3 H 2.76 0.01 1 681 . 98 ASP N N 122.1 0.1 1 682 . 99 GLY H H 8.39 0.01 1 683 . 99 GLY HA2 H 3.54 0.01 1 684 . 99 GLY HA3 H 3.93 0.01 1 685 . 99 GLY N N 103.9 0.1 1 686 . 100 LYS H H 8.41 0.01 1 687 . 100 LYS HA H 4.33 0.01 1 688 . 100 LYS HB2 H 0.18 0.01 1 689 . 100 LYS HB3 H 0.99 0.01 1 690 . 100 LYS HG2 H 1.25 0.01 1 691 . 100 LYS HG3 H 1.25 0.01 1 692 . 100 LYS HD2 H 1.62 0.01 1 693 . 100 LYS HD3 H 1.62 0.01 1 694 . 100 LYS HE2 H 2.86 0.01 1 695 . 100 LYS HE3 H 2.78 0.01 1 696 . 100 LYS N N 122.9 0.1 1 697 . 101 GLU H H 8.10 0.01 1 698 . 101 GLU HA H 5.72 0.01 1 699 . 101 GLU HB2 H 1.87 0.01 1 700 . 101 GLU HB3 H 1.87 0.01 1 701 . 101 GLU HG2 H 2.06 0.01 1 702 . 101 GLU HG3 H 2.06 0.01 1 703 . 101 GLU N N 110.7 0.1 1 704 . 102 THR H H 9.01 0.01 1 705 . 102 THR HA H 5.26 0.01 1 706 . 102 THR HB H 4.47 0.01 1 707 . 102 THR HG2 H 1.14 0.01 1 708 . 102 THR N N 117.5 0.1 1 709 . 103 ASN H H 8.01 0.01 1 710 . 103 ASN HA H 5.62 0.01 1 711 . 103 ASN HB2 H 2.38 0.01 1 712 . 103 ASN HB3 H 2.64 0.01 1 713 . 103 ASN HD21 H 7.78 0.01 1 714 . 103 ASN HD22 H 6.87 0.01 1 715 . 103 ASN N N 120.0 0.1 1 716 . 103 ASN ND2 N 115.8 0.1 1 717 . 104 PHE H H 9.33 0.01 1 718 . 104 PHE HA H 5.91 0.01 1 719 . 104 PHE HB2 H 3.14 0.01 1 720 . 104 PHE HB3 H 2.92 0.01 1 721 . 104 PHE HD1 H 6.78 0.01 1 722 . 104 PHE HD2 H 6.78 0.01 1 723 . 104 PHE HE1 H 7.05 0.01 1 724 . 104 PHE HE2 H 7.05 0.01 1 725 . 104 PHE HZ H 6.86 0.01 1 726 . 104 PHE N N 119.3 0.1 1 727 . 105 VAL H H 9.36 0.01 1 728 . 105 VAL HA H 4.86 0.01 1 729 . 105 VAL HB H 2.04 0.01 1 730 . 105 VAL HG1 H 0.94 0.01 1 731 . 105 VAL HG2 H 1.09 0.01 1 732 . 105 VAL N N 127.3 0.1 1 733 . 106 ARG H H 9.23 0.01 1 734 . 106 ARG HA H 5.35 0.01 1 735 . 106 ARG HB2 H 1.55 0.01 1 736 . 106 ARG HB3 H 1.45 0.01 1 737 . 106 ARG HG2 H 1.23 0.01 1 738 . 106 ARG HG3 H 1.79 0.01 1 739 . 106 ARG N N 127.1 0.1 1 740 . 107 GLU H H 8.93 0.01 1 741 . 107 GLU HA H 5.07 0.01 1 742 . 107 GLU HB2 H 1.99 0.01 1 743 . 107 GLU HB3 H 1.99 0.01 1 744 . 107 GLU HG2 H 2.19 0.01 1 745 . 107 GLU HG3 H 2.19 0.01 1 746 . 107 GLU N N 121.0 0.1 1 747 . 108 ILE H H 9.05 0.01 1 748 . 108 ILE HA H 4.91 0.01 1 749 . 108 ILE HB H 1.74 0.01 1 750 . 108 ILE HG12 H 0.53 0.01 1 751 . 108 ILE HG13 H 0.64 0.01 1 752 . 108 ILE HG2 H 0.71 0.01 1 753 . 108 ILE HD1 H 0.16 0.01 1 754 . 108 ILE N N 123.9 0.1 1 755 . 109 LYS H H 9.12 0.01 1 756 . 109 LYS HA H 4.59 0.01 1 757 . 109 LYS HB2 H 1.56 0.01 1 758 . 109 LYS HB3 H 1.69 0.01 1 759 . 109 LYS HG2 H 1.27 0.01 1 760 . 109 LYS HG3 H 1.27 0.01 1 761 . 109 LYS HD2 H 1.62 0.01 1 762 . 109 LYS HD3 H 1.62 0.01 1 763 . 109 LYS HE2 H 2.89 0.01 1 764 . 109 LYS HE3 H 2.89 0.01 1 765 . 109 LYS N N 128.5 0.1 1 766 . 110 ASP H H 9.49 0.01 1 767 . 110 ASP HA H 4.29 0.01 1 768 . 110 ASP HB2 H 2.96 0.01 1 769 . 110 ASP HB3 H 2.62 0.01 1 770 . 111 GLY H H 8.31 0.01 1 771 . 111 GLY HA2 H 3.67 0.01 1 772 . 111 GLY HA3 H 4.22 0.01 1 773 . 111 GLY N N 102.9 0.1 1 774 . 112 LYS H H 7.92 0.01 1 775 . 112 LYS HA H 5.11 0.01 1 776 . 112 LYS HB2 H 1.91 0.01 1 777 . 112 LYS HB3 H 2.15 0.01 1 778 . 112 LYS HG2 H 1.62 0.01 1 779 . 112 LYS HG3 H 1.62 0.01 1 780 . 112 LYS HD2 H 1.74 0.01 1 781 . 112 LYS HD3 H 1.74 0.01 1 782 . 112 LYS HE2 H 3.03 0.01 1 783 . 112 LYS HE3 H 3.03 0.01 1 784 . 112 LYS N N 121.3 0.1 1 785 . 113 MET H H 8.21 0.01 1 786 . 113 MET HA H 4.95 0.01 1 787 . 113 MET HB2 H 1.82 0.01 1 788 . 113 MET HB3 H 1.15 0.01 1 789 . 113 MET HG2 H -0.04 0.01 1 790 . 113 MET HG3 H -0.04 0.01 1 791 . 113 MET N N 122.1 0.1 1 792 . 114 VAL H H 9.21 0.01 1 793 . 114 VAL HA H 4.51 0.01 1 794 . 114 VAL HB H 1.81 0.01 1 795 . 114 VAL HG1 H 0.61 0.01 1 796 . 114 VAL HG2 H 0.75 0.01 1 797 . 114 VAL N N 128.7 0.1 1 798 . 115 MET H H 9.73 0.01 1 799 . 115 MET HA H 5.78 0.01 1 800 . 115 MET HB2 H 1.55 0.01 1 801 . 115 MET HB3 H 2.29 0.01 1 802 . 115 MET HG2 H 2.09 0.01 1 803 . 115 MET HG3 H 2.09 0.01 1 804 . 115 MET HE H 2.06 0.01 9 805 . 115 MET N N 130.3 0.1 1 806 . 116 THR H H 9.35 0.01 1 807 . 116 THR HA H 5.06 0.01 1 808 . 116 THR HB H 3.92 0.01 1 809 . 116 THR HG2 H 1.10 0.01 1 810 . 116 THR N N 124.9 0.1 1 811 . 117 LEU H H 9.87 0.01 1 812 . 117 LEU HA H 5.29 0.01 1 813 . 117 LEU HB2 H 0.89 0.01 1 814 . 117 LEU HB3 H 1.06 0.01 1 815 . 117 LEU HG H 1.25 0.01 1 816 . 117 LEU HD1 H 0.63 0.01 1 817 . 117 LEU HD2 H 0.40 0.01 1 818 . 117 LEU N N 132.7 0.1 1 819 . 118 THR H H 8.82 0.01 1 820 . 118 THR HA H 5.47 0.01 1 821 . 118 THR HB H 4.02 0.01 1 822 . 118 THR HG1 H 6.21 0.01 1 823 . 118 THR HG2 H 1.22 0.01 1 824 . 118 THR N N 116.6 0.1 1 825 . 119 PHE H H 9.75 0.01 1 826 . 119 PHE HA H 5.22 0.01 1 827 . 119 PHE HB2 H 3.20 0.01 1 828 . 119 PHE HB3 H 2.89 0.01 1 829 . 119 PHE HD1 H 7.36 0.01 1 830 . 119 PHE HD2 H 7.36 0.01 1 831 . 119 PHE HE1 H 7.32 0.01 1 832 . 119 PHE HE2 H 7.32 0.01 1 833 . 119 PHE HZ H 7.42 0.01 1 834 . 119 PHE N N 131.7 0.1 1 835 . 120 GLY H H 9.12 0.01 1 836 . 120 GLY HA2 H 3.45 0.01 1 837 . 120 GLY HA3 H 3.70 0.01 1 838 . 120 GLY N N 119.0 0.1 1 839 . 121 ASP H H 8.63 0.01 1 840 . 121 ASP HA H 4.62 0.01 1 841 . 121 ASP HB2 H 2.72 0.01 1 842 . 121 ASP HB3 H 2.72 0.01 1 843 . 121 ASP N N 126.2 0.1 1 844 . 122 VAL H H 8.48 0.01 1 845 . 122 VAL HA H 4.10 0.01 1 846 . 122 VAL HB H 2.49 0.01 1 847 . 122 VAL HG1 H 0.96 0.01 1 848 . 122 VAL HG2 H 1.07 0.01 1 849 . 122 VAL N N 123.6 0.1 1 850 . 123 VAL H H 8.36 0.01 1 851 . 123 VAL HA H 5.40 0.01 1 852 . 123 VAL HB H 1.84 0.01 1 853 . 123 VAL HG1 H 0.82 0.01 1 854 . 123 VAL HG2 H 0.93 0.01 1 855 . 123 VAL N N 127.4 0.1 1 856 . 124 ALA H H 9.70 0.01 1 857 . 124 ALA HA H 5.27 0.01 1 858 . 124 ALA HB H 1.43 0.01 1 859 . 124 ALA N N 130.7 0.1 1 860 . 125 VAL H H 8.56 0.01 1 861 . 125 VAL HA H 5.15 0.01 1 862 . 125 VAL HB H 1.82 0.01 1 863 . 125 VAL HG1 H 0.72 0.01 1 864 . 125 VAL HG2 H 0.89 0.01 1 865 . 125 VAL N N 119.4 0.1 1 866 . 126 ARG H H 9.54 0.01 1 867 . 126 ARG HA H 4.89 0.01 1 868 . 126 ARG HB2 H 1.45 0.01 1 869 . 126 ARG HB3 H 1.45 0.01 1 870 . 126 ARG HG2 H 1.16 0.01 1 871 . 126 ARG HG3 H 1.76 0.01 1 872 . 126 ARG N N 128.5 0.1 1 873 . 127 HIS H H 8.64 0.01 1 874 . 127 HIS HA H 5.35 0.01 1 875 . 127 HIS HB2 H 2.85 0.01 1 876 . 127 HIS HB3 H 2.95 0.01 1 877 . 127 HIS HD2 H 7.06 0.01 1 878 . 127 HIS HE1 H 7.82 0.01 1 879 . 127 HIS N N 121.9 0.1 1 880 . 128 TYR H H 9.46 0.01 1 881 . 128 TYR HA H 5.51 0.01 1 882 . 128 TYR HB2 H 2.87 0.01 1 883 . 128 TYR HB3 H 3.10 0.01 1 884 . 128 TYR HD1 H 6.80 0.01 1 885 . 128 TYR HD2 H 6.80 0.01 1 886 . 128 TYR HE1 H 6.46 0.01 1 887 . 128 TYR HE2 H 6.46 0.01 1 888 . 128 TYR N N 120.5 0.1 1 889 . 129 GLU H H 9.16 0.01 1 890 . 129 GLU HA H 5.46 0.01 1 891 . 129 GLU HB2 H 2.06 0.01 1 892 . 129 GLU HB3 H 2.18 0.01 1 893 . 129 GLU HG2 H 2.41 0.01 1 894 . 129 GLU HG3 H 2.41 0.01 1 895 . 129 GLU N N 120.0 0.1 1 896 . 130 LYS H H 9.21 0.01 1 897 . 130 LYS HA H 4.14 0.01 1 898 . 130 LYS HB2 H 1.49 0.01 1 899 . 130 LYS HB3 H 1.49 0.01 1 900 . 130 LYS HG2 H 0.42 0.01 1 901 . 130 LYS HG3 H 0.85 0.01 1 902 . 130 LYS HD2 H 1.26 0.01 1 903 . 130 LYS HD3 H 1.35 0.01 1 904 . 130 LYS HE2 H 2.51 0.01 1 905 . 130 LYS HE3 H 2.74 0.01 1 906 . 130 LYS N N 125.1 0.1 1 907 . 131 ALA H H 8.48 0.01 1 908 . 131 ALA HA H 4.14 0.01 1 909 . 131 ALA HB H 1.20 0.01 1 910 . 131 ALA N N 133.4 0.1 1 stop_ save_