data_17302 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N RESONANCE ASSIGNMENT OF HUMAN APO L-FABP ; _BMRB_accession_number 17302 _BMRB_flat_file_name bmr17302.str _Entry_type original _Submission_date 2010-11-17 _Accession_date 2010-11-17 _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 Cai Jun . . 2 Luecke Christian . . 3 Chen Zhongjing . . 4 Qiao Ye . . 5 Klimtchuk Elena S. . 6 Hamilton James A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 784 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15429 'rat apo L-FABP assignment' 15433 'rat holo L-FABP assignment' 17303 'human apo L-FABP assignment' stop_ _Original_release_date 2012-06-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure and Backbone Dynamics of Human Liver Fatty Acid Binding Protein: Fatty Acid Binding Revisited' _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 Cai Jun . . 2 Luecke Christian . . 3 Chen Zhongjing . . 4 Qiao Ye . . 5 Klimtchuk Elena S. . 6 Hamilton James A. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical Journal' _Journal_volume 102 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2585 _Page_last 2594 _Year 2012 _Details . loop_ _Keyword 'apo form' 'fatty acid carrier' 'lipid binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human liver fatty acid binding protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human liver fatty acid binding protein' $L-FABP 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_L-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L-FABP _Molecular_mass 14095.292 _Mol_thiol_state 'all free' loop_ _Biological_function 'fatty acid carrier' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; SFSGKYQLQSQENFEAFMKA IGLPEELIQKGKDIKGVSEI VQNGKHFKFTITAGSKVIQN EFTVGEECELETMTGEKVKT VVQLEGDNKLVTTFKNIKSV TELNGDIITNTMTLGDIVFK RISKRI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 SER 2 3 PHE 3 4 SER 4 5 GLY 5 6 LYS 6 7 TYR 7 8 GLN 8 9 LEU 9 10 GLN 10 11 SER 11 12 GLN 12 13 GLU 13 14 ASN 14 15 PHE 15 16 GLU 16 17 ALA 17 18 PHE 18 19 MET 19 20 LYS 20 21 ALA 21 22 ILE 22 23 GLY 23 24 LEU 24 25 PRO 25 26 GLU 26 27 GLU 27 28 LEU 28 29 ILE 29 30 GLN 30 31 LYS 31 32 GLY 32 33 LYS 33 34 ASP 34 35 ILE 35 36 LYS 36 37 GLY 37 38 VAL 38 39 SER 39 40 GLU 40 41 ILE 41 42 VAL 42 43 GLN 43 44 ASN 44 45 GLY 45 46 LYS 46 47 HIS 47 48 PHE 48 49 LYS 49 50 PHE 50 51 THR 51 52 ILE 52 53 THR 53 54 ALA 54 55 GLY 55 56 SER 56 57 LYS 57 58 VAL 58 59 ILE 59 60 GLN 60 61 ASN 61 62 GLU 62 63 PHE 63 64 THR 64 65 VAL 65 66 GLY 66 67 GLU 67 68 GLU 68 69 CYS 69 70 GLU 70 71 LEU 71 72 GLU 72 73 THR 73 74 MET 74 75 THR 75 76 GLY 76 77 GLU 77 78 LYS 78 79 VAL 79 80 LYS 80 81 THR 81 82 VAL 82 83 VAL 83 84 GLN 84 85 LEU 85 86 GLU 86 87 GLY 87 88 ASP 88 89 ASN 89 90 LYS 90 91 LEU 91 92 VAL 92 93 THR 93 94 THR 94 95 PHE 95 96 LYS 96 97 ASN 97 98 ILE 98 99 LYS 99 100 SER 100 101 VAL 101 102 THR 102 103 GLU 103 104 LEU 104 105 ASN 105 106 GLY 106 107 ASP 107 108 ILE 108 109 ILE 109 110 THR 110 111 ASN 111 112 THR 112 113 MET 113 114 THR 114 115 LEU 115 116 GLY 116 117 ASP 117 118 ILE 118 119 VAL 119 120 PHE 120 121 LYS 121 122 ARG 122 123 ILE 123 124 SER 124 125 LYS 125 126 ARG 126 127 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-02 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 17303 L-FABP 100.00 126 100.00 100.00 5.98e-82 BMRB 19160 hL-FABP 100.00 135 99.21 99.21 1.65e-81 BMRB 19188 hL-FABP 100.00 135 99.21 99.21 1.65e-81 BMRB 19189 hL-FABP 100.00 135 99.21 99.21 1.65e-81 BMRB 25333 hL-FABP 100.00 135 99.21 99.21 1.65e-81 PDB 2F73 "Crystal Structure Of Human Fatty Acid Binding Protein 1 (Fabp1)" 100.00 149 100.00 100.00 3.27e-82 PDB 2L67 "Solution Structure Of Human Apo L-fabp" 100.00 126 100.00 100.00 5.98e-82 PDB 2L68 "Solution Structure Of Human Holo L-fabp" 100.00 126 100.00 100.00 5.98e-82 PDB 2LKK "Human L-fabp In Complex With Oleate" 100.00 126 100.00 100.00 5.98e-82 PDB 2PY1 "Solution Structure Of Human Liver Fatty Acid Binding Protein" 100.00 129 100.00 100.00 5.35e-82 PDB 3B2H "Iodide Derivative Of Human Lfabp At High Resolution" 100.00 132 100.00 100.00 4.25e-82 PDB 3B2I "Iodide Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3B2J "Iodide Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3B2K "Iodide Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3B2L "Iodide Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3STK "Crystal Structure Of Human Lfabp Complex With Two Molecules Of Palmitic Acid (Holo-Lfabp)" 100.00 132 100.00 100.00 4.25e-82 PDB 3STM "Structure Of Human Lfabp In Complex With One Molecule Of Palmitic Acid" 100.00 132 100.00 100.00 4.25e-82 PDB 3STN "Structure Of Human Lfabp (Apo-Lfabp)" 100.00 132 100.00 100.00 4.25e-82 PDB 3VG2 "Iodide Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3VG3 "Cadmium Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3VG4 "Cadmium Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3VG5 "Barium Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3VG6 "Barium Derivative Of Human Lfabp" 100.00 132 100.00 100.00 4.25e-82 PDB 3VG7 "Structure Of Human Lfabp At High Resolution From S-sad" 100.00 132 100.00 100.00 4.25e-82 DBJ BAI46102 "fatty acid binding protein 1, liver [synthetic construct]" 100.00 127 100.00 100.00 3.74e-82 EMBL CAG46887 "FABP1 [Homo sapiens]" 100.00 127 100.00 100.00 3.74e-82 EMBL CAH90116 "hypothetical protein [Pongo abelii]" 100.00 127 97.62 98.41 7.44e-80 GB AAA52418 "fatty acid binding protein [Homo sapiens]" 100.00 127 99.21 99.21 1.67e-81 GB AAA52419 "L-FABP [Homo sapiens]" 100.00 127 100.00 100.00 3.74e-82 GB AAH22287 "FABP1 protein, partial [Homo sapiens]" 99.21 134 99.20 100.00 7.26e-81 GB AAH32801 "Fatty acid binding protein 1, liver [Homo sapiens]" 100.00 127 100.00 100.00 3.74e-82 GB AAX37108 "fatty acid binding protein 1 [synthetic construct]" 100.00 128 100.00 100.00 4.85e-82 REF NP_001125017 "fatty acid-binding protein, liver [Pongo abelii]" 100.00 127 97.62 98.41 7.44e-80 REF NP_001434 "fatty acid-binding protein, liver [Homo sapiens]" 100.00 127 100.00 100.00 3.74e-82 REF XP_001140263 "PREDICTED: fatty acid-binding protein, liver [Pan troglodytes]" 100.00 127 100.00 100.00 3.74e-82 REF XP_003268834 "PREDICTED: fatty acid-binding protein, liver [Nomascus leucogenys]" 100.00 127 98.41 99.21 9.45e-81 REF XP_003805902 "PREDICTED: fatty acid-binding protein, liver [Pan paniscus]" 100.00 127 100.00 100.00 3.74e-82 SP P07148 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver-type fatty aci" 100.00 127 100.00 100.00 3.74e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L-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 $L-FABP 'recombinant technology' . Escherichia coli MG1655 pMON stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'non-labeled L-FABP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' 'sodium azide' 0.05 % . . 'natural abundance' $L-FABP . mM 2 3 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N-labeled L-FABP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' 'sodium azide' 0.05 % . . 'natural abundance' $L-FABP . mM 2 3 [U-15N] H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 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' 150 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human liver fatty acid binding protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 SER HA H 4.30 0.01 1 2 2 1 SER HB2 H 4.24 0.01 2 3 2 1 SER HB3 H 4.02 0.01 2 4 3 2 PHE H H 9.47 0.01 1 5 3 2 PHE HA H 4.34 0.01 1 6 3 2 PHE HB2 H 3.20 0.01 1 7 3 2 PHE HB3 H 3.20 0.01 1 8 3 2 PHE HD1 H 7.41 0.01 1 9 3 2 PHE HD2 H 7.41 0.01 1 10 3 2 PHE HE1 H 7.12 0.01 1 11 3 2 PHE HE2 H 7.12 0.01 1 12 3 2 PHE HZ H 6.99 0.01 1 13 3 2 PHE N N 119.6 0.1 1 14 4 3 SER H H 8.38 0.01 1 15 4 3 SER HA H 4.45 0.01 1 16 4 3 SER HB2 H 3.85 0.01 1 17 4 3 SER HB3 H 4.02 0.01 1 18 4 3 SER N N 116.0 0.1 1 19 5 4 GLY H H 9.05 0.01 1 20 5 4 GLY HA2 H 3.81 0.01 1 21 5 4 GLY HA3 H 3.93 0.01 1 22 5 4 GLY N N 111.5 0.1 1 23 6 5 LYS H H 8.26 0.01 1 24 6 5 LYS HA H 5.19 0.01 1 25 6 5 LYS HB2 H 1.61 0.01 1 26 6 5 LYS HB3 H 1.61 0.01 1 27 6 5 LYS HG2 H 1.19 0.01 1 28 6 5 LYS HG3 H 1.41 0.01 1 29 6 5 LYS HD2 H 1.62 0.01 1 30 6 5 LYS HD3 H 1.62 0.01 1 31 6 5 LYS HE2 H 2.87 0.01 1 32 6 5 LYS HE3 H 2.87 0.01 1 33 6 5 LYS N N 120.2 0.1 1 34 7 6 TYR H H 9.24 0.01 1 35 7 6 TYR HA H 5.08 0.01 1 36 7 6 TYR HB2 H 2.71 0.01 1 37 7 6 TYR HB3 H 2.42 0.01 1 38 7 6 TYR HD1 H 6.79 0.01 1 39 7 6 TYR HD2 H 6.79 0.01 1 40 7 6 TYR HE1 H 6.50 0.01 1 41 7 6 TYR HE2 H 6.50 0.01 1 42 7 6 TYR N N 119.7 0.1 1 43 8 7 GLN H H 9.25 0.01 1 44 8 7 GLN HA H 5.01 0.01 1 45 8 7 GLN HB2 H 2.09 0.01 1 46 8 7 GLN HB3 H 2.09 0.01 1 47 8 7 GLN HG2 H 2.45 0.01 1 48 8 7 GLN HG3 H 2.24 0.01 1 49 8 7 GLN HE21 H 7.54 0.01 1 50 8 7 GLN HE22 H 6.84 0.01 1 51 8 7 GLN N N 124.4 0.1 1 52 8 7 GLN NE2 N 112.2 0.1 1 53 9 8 LEU H H 8.66 0.01 1 54 9 8 LEU HA H 4.57 0.01 1 55 9 8 LEU HB2 H 1.61 0.01 1 56 9 8 LEU HB3 H 1.73 0.01 1 57 9 8 LEU HG H 1.46 0.01 1 58 9 8 LEU HD1 H 0.94 0.01 1 59 9 8 LEU HD2 H 0.90 0.01 1 60 9 8 LEU N N 132.5 0.1 1 61 10 9 GLN H H 10.19 0.01 1 62 10 9 GLN HA H 4.56 0.01 1 63 10 9 GLN HB2 H 2.22 0.01 2 64 10 9 GLN HB3 H 2.00 0.01 2 65 10 9 GLN HG2 H 2.44 0.01 2 66 10 9 GLN HG3 H 2.41 0.01 2 67 10 9 GLN HE21 H 7.24 0.01 1 68 10 9 GLN HE22 H 7.11 0.01 1 69 10 9 GLN N N 126.1 0.1 1 70 10 9 GLN NE2 N 113.3 0.1 1 71 11 10 SER H H 8.04 0.01 1 72 11 10 SER HA H 4.73 0.01 1 73 11 10 SER HB2 H 3.91 0.01 1 74 11 10 SER HB3 H 3.88 0.01 1 75 11 10 SER N N 111.1 0.1 1 76 12 11 GLN H H 8.65 0.01 1 77 12 11 GLN HA H 5.55 0.01 1 78 12 11 GLN HB2 H 2.34 0.01 1 79 12 11 GLN HB3 H 2.30 0.01 1 80 12 11 GLN HG2 H 2.46 0.01 1 81 12 11 GLN HG3 H 2.52 0.01 1 82 12 11 GLN HE21 H 6.07 0.01 1 83 12 11 GLN HE22 H 7.11 0.01 1 84 12 11 GLN N N 116.6 0.1 1 85 12 11 GLN NE2 N 109.1 0.1 1 86 13 12 GLU H H 9.16 0.01 1 87 13 12 GLU HA H 4.87 0.01 1 88 13 12 GLU HB2 H 2.17 0.01 1 89 13 12 GLU HB3 H 1.95 0.01 1 90 13 12 GLU HG2 H 2.29 0.01 1 91 13 12 GLU HG3 H 2.33 0.01 1 92 13 12 GLU N N 121.1 0.1 1 93 14 13 ASN H H 9.32 0.01 1 94 14 13 ASN HA H 4.86 0.01 1 95 14 13 ASN HB2 H 3.58 0.01 1 96 14 13 ASN HB3 H 3.23 0.01 1 97 14 13 ASN HD21 H 7.18 0.01 1 98 14 13 ASN HD22 H 7.96 0.01 1 99 14 13 ASN N N 117.1 0.1 1 100 14 13 ASN ND2 N 114.7 0.1 1 101 15 14 PHE H H 8.49 0.01 1 102 15 14 PHE HA H 3.58 0.01 1 103 15 14 PHE HB2 H 3.02 0.01 1 104 15 14 PHE HB3 H 3.08 0.01 1 105 15 14 PHE HD1 H 7.10 0.01 1 106 15 14 PHE HD2 H 7.10 0.01 1 107 15 14 PHE HE1 H 7.44 0.01 1 108 15 14 PHE HE2 H 7.44 0.01 1 109 15 14 PHE HZ H 7.17 0.01 1 110 15 14 PHE N N 118.2 0.1 1 111 16 15 GLU H H 9.49 0.01 1 112 16 15 GLU HA H 3.51 0.01 1 113 16 15 GLU HB2 H 2.12 0.01 1 114 16 15 GLU HB3 H 2.08 0.01 1 115 16 15 GLU HG2 H 2.32 0.01 1 116 16 15 GLU HG3 H 2.36 0.01 1 117 16 15 GLU N N 118.6 0.1 1 118 17 16 ALA H H 8.35 0.01 1 119 17 16 ALA HA H 3.98 0.01 1 120 17 16 ALA HB H 1.39 0.01 1 121 17 16 ALA N N 119.7 0.1 1 122 18 17 PHE H H 7.90 0.01 1 123 18 17 PHE HA H 3.86 0.01 1 124 18 17 PHE HB2 H 2.87 0.01 1 125 18 17 PHE HB3 H 2.49 0.01 1 126 18 17 PHE HD1 H 6.77 0.01 1 127 18 17 PHE HD2 H 6.77 0.01 1 128 18 17 PHE HE1 H 7.08 0.01 1 129 18 17 PHE HE2 H 7.08 0.01 1 130 18 17 PHE HZ H 7.17 0.01 1 131 18 17 PHE N N 118.7 0.1 1 132 19 18 MET H H 8.21 0.01 1 133 19 18 MET HA H 4.11 0.01 1 134 19 18 MET HB2 H 1.60 0.01 1 135 19 18 MET HB3 H 1.19 0.01 1 136 19 18 MET HG2 H 1.40 0.01 1 137 19 18 MET HG3 H 1.40 0.01 1 138 19 18 MET HE H 2.21 0.01 9 139 19 18 MET N N 114.7 0.1 1 140 20 19 LYS H H 8.14 0.01 1 141 20 19 LYS HA H 3.96 0.01 1 142 20 19 LYS HB2 H 1.78 0.01 1 143 20 19 LYS HB3 H 1.78 0.01 1 144 20 19 LYS HG2 H 1.33 0.01 1 145 20 19 LYS HG3 H 1.50 0.01 1 146 20 19 LYS HD2 H 1.64 0.01 1 147 20 19 LYS HD3 H 1.64 0.01 1 148 20 19 LYS HE2 H 2.93 0.01 1 149 20 19 LYS HE3 H 2.93 0.01 1 150 20 19 LYS N N 119.0 0.1 1 151 21 20 ALA H H 7.52 0.01 1 152 21 20 ALA HA H 4.01 0.01 1 153 21 20 ALA HB H 1.33 0.01 1 154 21 20 ALA N N 123.2 0.1 1 155 22 21 ILE H H 7.42 0.01 1 156 22 21 ILE HA H 4.17 0.01 1 157 22 21 ILE HB H 1.95 0.01 1 158 22 21 ILE HG12 H 1.25 0.01 1 159 22 21 ILE HG13 H 1.10 0.01 1 160 22 21 ILE HG2 H 0.42 0.01 1 161 22 21 ILE HD1 H 0.78 0.01 1 162 22 21 ILE N N 110.0 0.1 1 163 23 22 GLY H H 7.45 0.01 1 164 23 22 GLY HA2 H 4.12 0.01 1 165 23 22 GLY HA3 H 3.67 0.01 1 166 23 22 GLY N N 108.5 0.1 1 167 24 23 LEU H H 7.90 0.01 1 168 24 23 LEU HA H 4.39 0.01 1 169 24 23 LEU HB2 H 1.17 0.01 1 170 24 23 LEU HB3 H 1.40 0.01 1 171 24 23 LEU HG H 1.66 0.01 1 172 24 23 LEU HD1 H 0.77 0.01 1 173 24 23 LEU HD2 H 0.88 0.01 1 174 24 23 LEU N N 124.6 0.1 1 175 25 24 PRO HA H 4.42 0.01 1 176 25 24 PRO HB2 H 1.92 0.01 1 177 25 24 PRO HB3 H 2.49 0.01 1 178 25 24 PRO HG2 H 2.11 0.01 1 179 25 24 PRO HG3 H 2.11 0.01 1 180 25 24 PRO HD2 H 3.53 0.01 1 181 25 24 PRO HD3 H 4.04 0.01 1 182 26 25 GLU H H 8.82 0.01 1 183 26 25 GLU HA H 3.87 0.01 1 184 26 25 GLU HB2 H 2.12 0.01 1 185 26 25 GLU HB3 H 2.01 0.01 1 186 26 25 GLU HG2 H 2.33 0.01 1 187 26 25 GLU HG3 H 2.33 0.01 1 188 26 25 GLU N N 124.2 0.1 1 189 27 26 GLU H H 9.38 0.01 1 190 27 26 GLU HA H 4.12 0.01 1 191 27 26 GLU HB2 H 2.07 0.01 1 192 27 26 GLU HB3 H 1.97 0.01 1 193 27 26 GLU HG2 H 2.27 0.01 1 194 27 26 GLU HG3 H 2.34 0.01 1 195 27 26 GLU N N 117.6 0.1 1 196 28 27 LEU H H 7.23 0.01 1 197 28 27 LEU HA H 4.27 0.01 1 198 28 27 LEU HB2 H 1.84 0.01 1 199 28 27 LEU HB3 H 1.62 0.01 1 200 28 27 LEU HG H 1.72 0.01 1 201 28 27 LEU HD1 H 0.98 0.01 1 202 28 27 LEU HD2 H 0.90 0.01 1 203 28 27 LEU N N 117.8 0.1 1 204 29 28 ILE H H 7.86 0.01 1 205 29 28 ILE HA H 3.61 0.01 1 206 29 28 ILE HB H 2.10 0.01 1 207 29 28 ILE HG12 H 0.44 0.01 1 208 29 28 ILE HG13 H 1.70 0.01 1 209 29 28 ILE HG2 H 0.94 0.01 1 210 29 28 ILE HD1 H 0.71 0.01 1 211 29 28 ILE N N 123.4 0.1 1 212 30 29 GLN H H 8.24 0.01 1 213 30 29 GLN HA H 3.97 0.01 1 214 30 29 GLN HB2 H 2.17 0.01 1 215 30 29 GLN HB3 H 2.11 0.01 1 216 30 29 GLN HG2 H 2.51 0.01 1 217 30 29 GLN HG3 H 2.51 0.01 1 218 30 29 GLN HE21 H 7.00 0.01 1 219 30 29 GLN HE22 H 7.67 0.01 1 220 30 29 GLN N N 116.8 0.1 1 221 30 29 GLN NE2 N 113.4 0.1 1 222 31 30 LYS H H 7.57 0.01 1 223 31 30 LYS HA H 4.22 0.01 1 224 31 30 LYS HB2 H 1.90 0.01 1 225 31 30 LYS HB3 H 1.90 0.01 1 226 31 30 LYS HG2 H 1.53 0.01 1 227 31 30 LYS HG3 H 1.53 0.01 1 228 31 30 LYS HD2 H 1.72 0.01 1 229 31 30 LYS HD3 H 1.72 0.01 1 230 31 30 LYS HE2 H 3.00 0.01 1 231 31 30 LYS HE3 H 3.00 0.01 1 232 31 30 LYS N N 116.1 0.1 1 233 32 31 GLY H H 7.90 0.01 1 234 32 31 GLY HA2 H 3.86 0.01 1 235 32 31 GLY HA3 H 4.17 0.01 1 236 32 31 GLY N N 105.5 0.1 1 237 33 32 LYS H H 7.50 0.01 1 238 33 32 LYS HA H 3.05 0.01 1 239 33 32 LYS HB2 H 1.77 0.01 1 240 33 32 LYS HB3 H 1.77 0.01 1 241 33 32 LYS HG2 H 1.33 0.01 1 242 33 32 LYS HG3 H 1.48 0.01 1 243 33 32 LYS HD2 H 1.66 0.01 1 244 33 32 LYS HD3 H 1.66 0.01 1 245 33 32 LYS HE2 H 3.09 0.01 1 246 33 32 LYS HE3 H 3.09 0.01 1 247 33 32 LYS N N 119.8 0.1 1 248 34 33 ASP H H 7.83 0.01 1 249 34 33 ASP HA H 4.73 0.01 1 250 34 33 ASP HB2 H 2.46 0.01 1 251 34 33 ASP HB3 H 2.81 0.01 1 252 34 33 ASP N N 117.2 0.1 1 253 35 34 ILE H H 7.15 0.01 1 254 35 34 ILE HA H 3.92 0.01 1 255 35 34 ILE HB H 1.82 0.01 1 256 35 34 ILE HG12 H 1.19 0.01 1 257 35 34 ILE HG13 H 1.55 0.01 1 258 35 34 ILE HG2 H 0.79 0.01 1 259 35 34 ILE HD1 H 0.81 0.01 1 260 35 34 ILE N N 120.4 0.1 1 261 36 35 LYS H H 8.72 0.01 1 262 36 35 LYS HA H 4.57 0.01 1 263 36 35 LYS HB2 H 1.90 0.01 1 264 36 35 LYS HB3 H 1.86 0.01 1 265 36 35 LYS HG2 H 1.48 0.01 2 266 36 35 LYS HG3 H 1.28 0.01 2 267 36 35 LYS HD2 H 1.64 0.01 1 268 36 35 LYS HD3 H 1.64 0.01 1 269 36 35 LYS HE2 H 2.99 0.01 1 270 36 35 LYS HE3 H 2.99 0.01 1 271 36 35 LYS N N 128.9 0.1 1 272 37 36 GLY H H 7.94 0.01 1 273 37 36 GLY HA2 H 4.40 0.01 2 274 37 36 GLY HA3 H 3.98 0.01 2 275 37 36 GLY N N 111.6 0.1 1 276 38 37 VAL H H 8.41 0.01 1 277 38 37 VAL HA H 5.06 0.01 1 278 38 37 VAL HB H 2.05 0.01 1 279 38 37 VAL HG1 H 0.95 0.01 1 280 38 37 VAL HG2 H 1.00 0.01 1 281 38 37 VAL N N 120.7 0.1 1 282 39 38 SER H H 9.31 0.01 1 283 39 38 SER HA H 5.39 0.01 1 284 39 38 SER HB2 H 3.85 0.01 1 285 39 38 SER HB3 H 3.77 0.01 1 286 39 38 SER N N 122.0 0.1 1 287 40 39 GLU H H 9.50 0.01 1 288 40 39 GLU HA H 5.33 0.01 1 289 40 39 GLU HB2 H 2.12 0.01 1 290 40 39 GLU HB3 H 1.90 0.01 1 291 40 39 GLU HG2 H 2.19 0.01 1 292 40 39 GLU HG3 H 2.02 0.01 1 293 40 39 GLU N N 125.8 0.1 1 294 41 40 ILE H H 9.46 0.01 1 295 41 40 ILE HA H 4.89 0.01 1 296 41 40 ILE HB H 2.01 0.01 1 297 41 40 ILE HG12 H 1.31 0.01 1 298 41 40 ILE HG13 H -0.01 0.01 1 299 41 40 ILE HG2 H 0.42 0.01 1 300 41 40 ILE HD1 H 0.58 0.01 1 301 41 40 ILE N N 126.5 0.1 1 302 42 41 VAL H H 9.10 0.01 1 303 42 41 VAL HA H 4.17 0.01 1 304 42 41 VAL HB H 1.93 0.01 1 305 42 41 VAL HG1 H 0.82 0.01 1 306 42 41 VAL HG2 H 0.91 0.01 1 307 42 41 VAL N N 128.5 0.1 1 308 43 42 GLN H H 8.64 0.01 1 309 43 42 GLN HA H 4.41 0.01 1 310 43 42 GLN HB2 H 1.92 0.01 1 311 43 42 GLN HB3 H 1.92 0.01 1 312 43 42 GLN HG2 H 1.85 0.01 1 313 43 42 GLN HG3 H 1.85 0.01 1 314 43 42 GLN HE21 H 7.16 0.01 1 315 43 42 GLN HE22 H 7.51 0.01 1 316 43 42 GLN N N 130.8 0.1 1 317 43 42 GLN NE2 N 108.3 0.1 1 318 44 43 ASN H H 8.98 0.01 1 319 44 43 ASN HA H 4.82 0.01 1 320 44 43 ASN HB2 H 2.77 0.01 1 321 44 43 ASN HB3 H 2.54 0.01 1 322 44 43 ASN HD21 H 7.63 0.01 1 323 44 43 ASN HD22 H 6.81 0.01 1 324 44 43 ASN N N 127.3 0.1 1 325 44 43 ASN ND2 N 112.8 0.1 1 326 45 44 GLY H H 9.15 0.01 1 327 45 44 GLY HA2 H 3.63 0.01 1 328 45 44 GLY HA3 H 4.04 0.01 1 329 45 44 GLY N N 116.3 0.1 1 330 46 45 LYS H H 8.85 0.01 1 331 46 45 LYS HA H 4.38 0.01 1 332 46 45 LYS HB2 H 2.31 0.01 1 333 46 45 LYS HB3 H 1.82 0.01 1 334 46 45 LYS HG2 H 1.67 0.01 2 335 46 45 LYS HG3 H 1.42 0.01 2 336 46 45 LYS HD2 H 1.76 0.01 1 337 46 45 LYS HD3 H 1.76 0.01 1 338 46 45 LYS HE2 H 3.04 0.01 1 339 46 45 LYS HE3 H 3.04 0.01 1 340 46 45 LYS N N 126.3 0.1 1 341 47 46 HIS H H 8.19 0.01 1 342 47 46 HIS HA H 5.19 0.01 1 343 47 46 HIS HB2 H 3.34 0.01 1 344 47 46 HIS HB3 H 3.15 0.01 1 345 47 46 HIS HD2 H 7.23 0.01 1 346 47 46 HIS HE1 H 8.44 0.01 1 347 47 46 HIS N N 120.0 0.1 1 348 48 47 PHE H H 8.87 0.01 1 349 48 47 PHE HA H 4.85 0.01 1 350 48 47 PHE HB2 H 1.48 0.01 1 351 48 47 PHE HB3 H 2.01 0.01 1 352 48 47 PHE HD1 H 6.74 0.01 1 353 48 47 PHE HD2 H 6.74 0.01 1 354 48 47 PHE HE1 H 6.82 0.01 1 355 48 47 PHE HE2 H 6.82 0.01 1 356 48 47 PHE HZ H 7.02 0.01 1 357 48 47 PHE N N 124.9 0.1 1 358 49 48 LYS H H 8.38 0.01 1 359 49 48 LYS HA H 4.85 0.01 1 360 49 48 LYS HB2 H 1.82 0.01 1 361 49 48 LYS HB3 H 1.82 0.01 1 362 49 48 LYS HG2 H 1.33 0.01 1 363 49 48 LYS HG3 H 1.33 0.01 1 364 49 48 LYS HD2 H 1.57 0.01 1 365 49 48 LYS HD3 H 1.57 0.01 1 366 49 48 LYS HE2 H 2.85 0.01 2 367 49 48 LYS HE3 H 2.77 0.01 2 368 49 48 LYS N N 119.3 0.1 1 369 50 49 PHE H H 9.56 0.01 1 370 50 49 PHE HA H 5.27 0.01 1 371 50 49 PHE HB2 H 2.99 0.01 1 372 50 49 PHE HB3 H 3.10 0.01 1 373 50 49 PHE HD1 H 7.06 0.01 1 374 50 49 PHE HD2 H 7.06 0.01 1 375 50 49 PHE HE1 H 7.06 0.01 9 376 50 49 PHE HE2 H 7.06 0.01 9 377 50 49 PHE HZ H 6.76 0.01 9 378 50 49 PHE N N 127.7 0.1 1 379 51 50 THR H H 9.35 0.01 1 380 51 50 THR HA H 5.18 0.01 1 381 51 50 THR HB H 4.13 0.01 1 382 51 50 THR HG2 H 1.17 0.01 1 383 51 50 THR N N 121.2 0.1 1 384 52 51 ILE H H 9.48 0.01 1 385 52 51 ILE HA H 4.92 0.01 1 386 52 51 ILE HB H 1.90 0.01 1 387 52 51 ILE HG12 H 1.57 0.01 2 388 52 51 ILE HG13 H 1.32 0.01 2 389 52 51 ILE HG2 H 0.90 0.01 1 390 52 51 ILE HD1 H 0.87 0.01 1 391 52 51 ILE N N 128.9 0.1 9 392 53 52 THR H H 8.78 0.01 1 393 53 52 THR HA H 4.91 0.01 1 394 53 52 THR HB H 4.11 0.01 1 395 53 52 THR HG2 H 1.20 0.01 1 396 53 52 THR N N 123.1 0.1 1 397 54 53 ALA H H 8.90 0.01 1 398 54 53 ALA HA H 4.71 0.01 1 399 54 53 ALA HB H 1.31 0.01 1 400 54 53 ALA N N 131.7 0.1 1 401 55 54 GLY H H 9.00 0.01 1 402 55 54 GLY HA2 H 3.72 0.01 1 403 55 54 GLY HA3 H 4.11 0.01 1 404 55 54 GLY N N 115.2 0.1 1 405 56 55 SER H H 8.85 0.01 1 406 56 55 SER HA H 4.38 0.01 1 407 56 55 SER HB2 H 3.87 0.01 1 408 56 55 SER HB3 H 4.05 0.01 1 409 56 55 SER N N 121.2 0.1 1 410 57 56 LYS H H 7.80 0.01 1 411 57 56 LYS HA H 4.56 0.01 1 412 57 56 LYS HB2 H 1.86 0.01 1 413 57 56 LYS HB3 H 1.98 0.01 1 414 57 56 LYS HG2 H 1.42 0.01 1 415 57 56 LYS HG3 H 1.42 0.01 1 416 57 56 LYS HD2 H 1.73 0.01 1 417 57 56 LYS HD3 H 1.73 0.01 1 418 57 56 LYS HE2 H 2.93 0.01 1 419 57 56 LYS HE3 H 2.93 0.01 1 420 57 56 LYS N N 123.4 0.1 1 421 58 57 VAL H H 8.50 0.01 1 422 58 57 VAL HA H 4.84 0.01 1 423 58 57 VAL HB H 1.92 0.01 1 424 58 57 VAL HG1 H 0.80 0.01 1 425 58 57 VAL HG2 H 0.93 0.01 1 426 58 57 VAL N N 126.0 0.1 1 427 59 58 ILE H H 9.14 0.01 1 428 59 58 ILE HA H 4.29 0.01 1 429 59 58 ILE HB H 1.70 0.01 1 430 59 58 ILE HG12 H 1.45 0.01 9 431 59 58 ILE HG13 H 1.45 0.01 9 432 59 58 ILE HG2 H 0.73 0.01 1 433 59 58 ILE HD1 H 0.99 0.01 9 434 59 58 ILE N N 128.8 0.1 1 435 60 59 GLN H H 8.89 0.01 1 436 60 59 GLN HA H 5.46 0.01 1 437 60 59 GLN HB2 H 1.95 0.01 1 438 60 59 GLN HB3 H 2.08 0.01 1 439 60 59 GLN HG2 H 2.26 0.01 1 440 60 59 GLN HG3 H 2.33 0.01 1 441 60 59 GLN HE21 H 6.87 0.01 1 442 60 59 GLN HE22 H 7.62 0.01 1 443 60 59 GLN N N 127.6 0.1 1 444 60 59 GLN NE2 N 112.4 0.1 1 445 61 60 ASN H H 8.95 0.01 1 446 61 60 ASN HA H 5.46 0.01 1 447 61 60 ASN HB2 H 2.58 0.01 1 448 61 60 ASN HB3 H 2.68 0.01 1 449 61 60 ASN HD21 H 7.29 0.01 1 450 61 60 ASN HD22 H 7.78 0.01 1 451 61 60 ASN N N 122.0 0.1 1 452 61 60 ASN ND2 N 113.9 0.1 1 453 62 61 GLU H H 9.08 0.01 1 454 62 61 GLU HA H 5.28 0.01 1 455 62 61 GLU HB2 H 2.06 0.01 1 456 62 61 GLU HB3 H 2.06 0.01 1 457 62 61 GLU HG2 H 2.35 0.01 1 458 62 61 GLU HG3 H 2.30 0.01 1 459 62 61 GLU N N 122.5 0.1 1 460 63 62 PHE H H 8.23 0.01 1 461 63 62 PHE HA H 5.06 0.01 1 462 63 62 PHE HB2 H 3.08 0.01 1 463 63 62 PHE HB3 H 3.36 0.01 1 464 63 62 PHE HD1 H 6.59 0.01 1 465 63 62 PHE HD2 H 6.59 0.01 1 466 63 62 PHE HE1 H 6.52 0.01 1 467 63 62 PHE HE2 H 6.52 0.01 1 468 63 62 PHE HZ H 6.38 0.01 1 469 63 62 PHE N N 117.6 0.1 1 470 64 63 THR H H 9.20 0.01 1 471 64 63 THR HA H 5.33 0.01 1 472 64 63 THR HB H 4.03 0.01 1 473 64 63 THR HG2 H 1.33 0.01 1 474 64 63 THR N N 118.8 0.1 1 475 65 64 VAL H H 9.18 0.01 1 476 65 64 VAL HA H 4.22 0.01 1 477 65 64 VAL HB H 2.38 0.01 1 478 65 64 VAL HG1 H 1.14 0.01 1 479 65 64 VAL HG2 H 1.35 0.01 1 480 65 64 VAL N N 125.8 0.1 1 481 66 65 GLY H H 8.85 0.01 1 482 66 65 GLY HA2 H 3.55 0.01 1 483 66 65 GLY HA3 H 4.38 0.01 1 484 66 65 GLY N N 109.9 0.1 1 485 67 66 GLU H H 7.85 0.01 1 486 67 66 GLU HA H 4.79 0.01 1 487 67 66 GLU HB2 H 2.03 0.01 1 488 67 66 GLU HB3 H 2.03 0.01 1 489 67 66 GLU HG2 H 2.22 0.01 1 490 67 66 GLU HG3 H 2.28 0.01 1 491 67 66 GLU N N 119.4 0.1 1 492 68 67 GLU H H 9.02 0.01 1 493 68 67 GLU HA H 4.39 0.01 1 494 68 67 GLU HB2 H 2.17 0.01 2 495 68 67 GLU HB3 H 1.99 0.01 2 496 68 67 GLU HG2 H 2.31 0.01 1 497 68 67 GLU HG3 H 2.24 0.01 1 498 68 67 GLU N N 125.7 0.1 1 499 69 68 CYS H H 9.29 0.01 1 500 69 68 CYS HA H 5.19 0.01 1 501 69 68 CYS HB2 H 3.38 0.01 1 502 69 68 CYS HB3 H 3.10 0.01 1 503 69 68 CYS N N 122.2 0.1 1 504 70 69 GLU H H 8.49 0.01 1 505 70 69 GLU HA H 5.06 0.01 1 506 70 69 GLU HB2 H 1.92 0.01 1 507 70 69 GLU HB3 H 1.84 0.01 1 508 70 69 GLU HG2 H 2.08 0.01 1 509 70 69 GLU HG3 H 2.08 0.01 1 510 70 69 GLU N N 119.9 0.1 1 511 71 70 LEU H H 8.82 0.01 1 512 71 70 LEU HA H 4.54 0.01 1 513 71 70 LEU HB2 H 1.12 0.01 1 514 71 70 LEU HB3 H 1.05 0.01 1 515 71 70 LEU HG H 1.25 0.01 1 516 71 70 LEU HD1 H 0.28 0.01 1 517 71 70 LEU HD2 H 0.44 0.01 1 518 71 70 LEU N N 126.1 0.1 1 519 72 71 GLU H H 9.40 0.01 1 520 72 71 GLU HA H 4.72 0.01 1 521 72 71 GLU HB2 H 1.91 0.01 1 522 72 71 GLU HB3 H 1.91 0.01 1 523 72 71 GLU HG2 H 2.37 0.01 2 524 72 71 GLU HG3 H 2.06 0.01 2 525 72 71 GLU N N 124.3 0.1 1 526 73 72 THR H H 8.37 0.01 1 527 73 72 THR HA H 4.60 0.01 9 528 73 72 THR HB H 4.39 0.01 9 529 73 72 THR HG2 H 1.17 0.01 9 530 73 72 THR N N 116.3 0.1 1 531 74 73 MET H H 7.67 0.01 1 532 74 73 MET HA H 3.53 0.01 1 533 74 73 MET HB2 H 2.12 0.01 1 534 74 73 MET HB3 H 1.93 0.01 9 535 74 73 MET HG2 H 2.49 0.01 1 536 74 73 MET HG3 H 2.49 0.01 1 537 74 73 MET N N 119.2 0.1 1 538 75 74 THR H H 7.54 0.01 1 539 75 74 THR HA H 4.26 0.01 1 540 75 74 THR HB H 4.54 0.01 1 541 75 74 THR HG2 H 1.11 0.01 1 542 75 74 THR N N 105.0 0.1 1 543 76 75 GLY H H 7.84 0.01 1 544 76 75 GLY HA2 H 4.36 0.01 1 545 76 75 GLY HA3 H 3.88 0.01 1 546 76 75 GLY N N 110.6 0.1 1 547 77 76 GLU H H 7.38 0.01 1 548 77 76 GLU HA H 4.25 0.01 1 549 77 76 GLU HB2 H 1.79 0.01 1 550 77 76 GLU HB3 H 1.79 0.01 1 551 77 76 GLU HG2 H 2.19 0.01 2 552 77 76 GLU HG3 H 2.08 0.01 2 553 77 76 GLU N N 120.8 0.1 1 554 78 77 LYS H H 8.63 0.01 1 555 78 77 LYS HA H 5.23 0.01 1 556 78 77 LYS HB2 H 1.73 0.01 1 557 78 77 LYS HB3 H 1.49 0.01 1 558 78 77 LYS HG2 H 1.23 0.01 1 559 78 77 LYS HG3 H 1.23 0.01 1 560 78 77 LYS HD2 H 1.61 0.01 1 561 78 77 LYS HD3 H 1.61 0.01 1 562 78 77 LYS HE2 H 2.97 0.01 1 563 78 77 LYS HE3 H 2.97 0.01 1 564 78 77 LYS N N 124.1 0.1 1 565 79 78 VAL H H 8.92 0.01 1 566 79 78 VAL HA H 4.55 0.01 1 567 79 78 VAL HB H 1.93 0.01 1 568 79 78 VAL HG1 H 0.55 0.01 1 569 79 78 VAL HG2 H 0.78 0.01 1 570 79 78 VAL N N 119.9 0.1 1 571 80 79 LYS H H 8.48 0.01 1 572 80 79 LYS HA H 5.26 0.01 1 573 80 79 LYS HB2 H 1.76 0.01 1 574 80 79 LYS HB3 H 1.76 0.01 1 575 80 79 LYS HG2 H 1.34 0.01 1 576 80 79 LYS HG3 H 1.51 0.01 1 577 80 79 LYS HD2 H 1.65 0.01 1 578 80 79 LYS HD3 H 1.65 0.01 1 579 80 79 LYS HE2 H 2.95 0.01 1 580 80 79 LYS HE3 H 2.95 0.01 1 581 80 79 LYS N N 124.7 0.1 1 582 81 80 THR H H 8.87 0.01 1 583 81 80 THR HA H 4.76 0.01 1 584 81 80 THR HB H 4.20 0.01 1 585 81 80 THR HG2 H 0.82 0.01 1 586 81 80 THR N N 120.4 0.1 1 587 82 81 VAL H H 8.35 0.01 1 588 82 81 VAL HA H 4.31 0.01 1 589 82 81 VAL HB H 1.88 0.01 1 590 82 81 VAL HG1 H 0.73 0.01 1 591 82 81 VAL HG2 H 0.82 0.01 1 592 82 81 VAL N N 120.2 0.1 1 593 83 82 VAL H H 9.88 0.01 1 594 83 82 VAL HA H 4.23 0.01 1 595 83 82 VAL HB H 1.31 0.01 1 596 83 82 VAL HG1 H 0.35 0.01 1 597 83 82 VAL HG2 H -0.26 0.01 1 598 83 82 VAL N N 133.5 0.1 1 599 84 83 GLN H H 8.88 0.01 1 600 84 83 GLN HA H 4.95 0.01 1 601 84 83 GLN HB2 H 1.76 0.01 1 602 84 83 GLN HB3 H 2.11 0.01 1 603 84 83 GLN HG2 H 2.41 0.01 1 604 84 83 GLN HG3 H 2.26 0.01 1 605 84 83 GLN HE21 H 6.86 0.01 1 606 84 83 GLN HE22 H 7.44 0.01 1 607 84 83 GLN N N 124.8 0.1 1 608 84 83 GLN NE2 N 110.6 0.1 1 609 85 84 LEU H H 8.56 0.01 1 610 85 84 LEU HA H 5.30 0.01 1 611 85 84 LEU HB2 H 1.98 0.01 2 612 85 84 LEU HB3 H 1.45 0.01 2 613 85 84 LEU HG H 1.73 0.01 1 614 85 84 LEU HD1 H 1.04 0.01 1 615 85 84 LEU HD2 H 1.09 0.01 1 616 85 84 LEU N N 123.6 0.1 1 617 86 85 GLU H H 9.18 0.01 1 618 86 85 GLU HA H 4.60 0.01 1 619 86 85 GLU HB2 H 1.76 0.01 1 620 86 85 GLU HB3 H 1.95 0.01 1 621 86 85 GLU HG2 H 2.12 0.01 1 622 86 85 GLU HG3 H 2.17 0.01 1 623 86 85 GLU N N 128.6 0.1 1 624 87 86 GLY H H 8.40 0.01 1 625 87 86 GLY HA2 H 3.80 0.01 1 626 87 86 GLY HA3 H 4.17 0.01 1 627 87 86 GLY N N 112.6 0.1 1 628 88 87 ASP H H 8.47 0.01 1 629 88 87 ASP HA H 4.80 0.01 1 630 88 87 ASP HB2 H 2.72 0.01 1 631 88 87 ASP HB3 H 2.72 0.01 1 632 88 87 ASP N N 117.9 0.1 1 633 89 88 ASN H H 8.32 0.01 1 634 89 88 ASN HA H 4.89 0.01 1 635 89 88 ASN HB2 H 3.02 0.01 1 636 89 88 ASN HB3 H 3.20 0.01 1 637 89 88 ASN HD21 H 6.88 0.01 1 638 89 88 ASN HD22 H 7.42 0.01 1 639 89 88 ASN N N 114.9 0.1 1 640 89 88 ASN ND2 N 112.8 0.1 1 641 90 89 LYS H H 7.47 0.01 1 642 90 89 LYS HA H 5.56 0.01 1 643 90 89 LYS HB2 H 1.90 0.01 2 644 90 89 LYS HB3 H 1.81 0.01 2 645 90 89 LYS HG2 H 1.11 0.01 1 646 90 89 LYS HG3 H 1.28 0.01 1 647 90 89 LYS HD2 H 1.61 0.01 1 648 90 89 LYS HD3 H 1.61 0.01 1 649 90 89 LYS HE2 H 2.86 0.01 1 650 90 89 LYS HE3 H 2.76 0.01 1 651 90 89 LYS N N 119.8 0.1 1 652 91 90 LEU H H 9.14 0.01 1 653 91 90 LEU HA H 5.24 0.01 1 654 91 90 LEU HB2 H 1.44 0.01 1 655 91 90 LEU HB3 H 0.82 0.01 1 656 91 90 LEU HG H 1.10 0.01 1 657 91 90 LEU HD1 H -0.11 0.01 1 658 91 90 LEU HD2 H 0.18 0.01 1 659 91 90 LEU N N 126.1 0.1 1 660 92 91 VAL H H 9.30 0.01 1 661 92 91 VAL HA H 5.02 0.01 1 662 92 91 VAL HB H 1.88 0.01 1 663 92 91 VAL HG1 H 0.89 0.01 1 664 92 91 VAL HG2 H 0.89 0.01 1 665 92 91 VAL N N 123.2 0.1 1 666 93 92 THR H H 8.90 0.01 1 667 93 92 THR HA H 4.71 0.01 1 668 93 92 THR HB H 3.93 0.01 1 669 93 92 THR HG2 H 0.80 0.01 1 670 93 92 THR N N 121.5 0.1 1 671 94 93 THR H H 8.18 0.01 1 672 94 93 THR HA H 5.24 0.01 1 673 94 93 THR HB H 3.97 0.01 1 674 94 93 THR HG2 H 1.05 0.01 1 675 94 93 THR N N 117.7 0.1 1 676 95 94 PHE H H 8.32 0.01 1 677 95 94 PHE HA H 4.80 0.01 1 678 95 94 PHE HB2 H 2.80 0.01 1 679 95 94 PHE HB3 H 3.13 0.01 1 680 95 94 PHE HD1 H 6.81 0.01 1 681 95 94 PHE HD2 H 6.81 0.01 1 682 95 94 PHE HE1 H 7.10 0.01 1 683 95 94 PHE HE2 H 7.10 0.01 1 684 95 94 PHE HZ H 7.17 0.01 1 685 95 94 PHE N N 121.1 0.1 1 686 96 95 LYS H H 9.35 0.01 1 687 96 95 LYS HA H 3.84 0.01 1 688 96 95 LYS HB2 H 2.01 0.01 1 689 96 95 LYS HB3 H 2.01 0.01 1 690 96 95 LYS HG2 H 1.53 0.01 1 691 96 95 LYS HG3 H 1.63 0.01 1 692 96 95 LYS HD2 H 1.79 0.01 1 693 96 95 LYS HD3 H 1.74 0.01 1 694 96 95 LYS HE2 H 3.01 0.01 1 695 96 95 LYS HE3 H 3.01 0.01 1 696 96 95 LYS N N 119.7 0.1 1 697 97 96 ASN H H 8.52 0.01 1 698 97 96 ASN HA H 4.38 0.01 1 699 97 96 ASN HB2 H 3.05 0.01 2 700 97 96 ASN HB3 H 2.89 0.01 2 701 97 96 ASN HD21 H 7.45 0.01 1 702 97 96 ASN HD22 H 6.81 0.01 1 703 97 96 ASN N N 113.9 0.1 1 704 97 96 ASN ND2 N 112.3 0.1 1 705 98 97 ILE H H 8.44 0.01 1 706 98 97 ILE HA H 4.54 0.01 1 707 98 97 ILE HB H 1.58 0.01 1 708 98 97 ILE HG12 H 1.76 0.01 9 709 98 97 ILE HG13 H 1.76 0.01 9 710 98 97 ILE HG2 H 0.71 0.01 1 711 98 97 ILE HD1 H 0.84 0.01 9 712 98 97 ILE N N 122.3 0.1 1 713 99 98 LYS H H 8.18 0.01 1 714 99 98 LYS HA H 4.69 0.01 1 715 99 98 LYS HB2 H 1.83 0.01 2 716 99 98 LYS HB3 H 1.68 0.01 2 717 99 98 LYS HG2 H 1.30 0.01 2 718 99 98 LYS HG3 H 1.25 0.01 2 719 99 98 LYS HD2 H 1.59 0.01 1 720 99 98 LYS HD3 H 1.59 0.01 1 721 99 98 LYS HE2 H 2.80 0.01 1 722 99 98 LYS HE3 H 2.80 0.01 1 723 99 98 LYS N N 127.1 0.1 1 724 100 99 SER H H 8.96 0.01 1 725 100 99 SER HA H 5.39 0.01 1 726 100 99 SER HB2 H 3.36 0.01 1 727 100 99 SER HB3 H 3.68 0.01 1 728 100 99 SER N N 121.5 0.1 1 729 101 100 VAL H H 9.00 0.01 1 730 101 100 VAL HA H 4.93 0.01 1 731 101 100 VAL HB H 2.02 0.01 1 732 101 100 VAL HG1 H 0.97 0.01 1 733 101 100 VAL HG2 H 0.91 0.01 1 734 101 100 VAL N N 128.8 0.1 1 735 102 101 THR H H 9.43 0.01 1 736 102 101 THR HA H 5.18 0.01 1 737 102 101 THR HB H 3.99 0.01 1 738 102 101 THR HG2 H 1.15 0.01 1 739 102 101 THR N N 127.6 0.1 1 740 103 102 GLU H H 9.21 0.01 1 741 103 102 GLU HA H 5.54 0.01 1 742 103 102 GLU HB2 H 1.76 0.01 1 743 103 102 GLU HB3 H 2.02 0.01 1 744 103 102 GLU HG2 H 2.17 0.01 1 745 103 102 GLU HG3 H 2.17 0.01 1 746 103 102 GLU N N 127.9 0.1 1 747 104 103 LEU H H 8.64 0.01 1 748 104 103 LEU HA H 4.82 0.01 1 749 104 103 LEU HB2 H 1.16 0.01 1 750 104 103 LEU HB3 H 0.56 0.01 1 751 104 103 LEU HG H 1.10 0.01 1 752 104 103 LEU HD1 H 0.34 0.01 1 753 104 103 LEU HD2 H 0.59 0.01 1 754 104 103 LEU N N 128.7 0.1 1 755 105 104 ASN H H 9.05 0.01 1 756 105 104 ASN HA H 4.88 0.01 1 757 105 104 ASN HB2 H 2.78 0.01 1 758 105 104 ASN HB3 H 2.59 0.01 1 759 105 104 ASN HD21 H 7.05 0.01 1 760 105 104 ASN HD22 H 7.58 0.01 1 761 105 104 ASN N N 126.7 0.1 1 762 105 104 ASN ND2 N 112.6 0.1 1 763 106 105 GLY H H 9.00 0.01 1 764 106 105 GLY HA2 H 3.59 0.01 1 765 106 105 GLY HA3 H 4.03 0.01 1 766 106 105 GLY N N 115.4 0.1 1 767 107 106 ASP H H 8.95 0.01 1 768 107 106 ASP HA H 4.82 0.01 1 769 107 106 ASP HB2 H 2.77 0.01 1 770 107 106 ASP HB3 H 3.03 0.01 1 771 107 106 ASP N N 127.8 0.1 1 772 108 107 ILE H H 7.92 0.01 1 773 108 107 ILE HA H 5.12 0.01 1 774 108 107 ILE HB H 2.12 0.01 1 775 108 107 ILE HG12 H 1.59 0.01 1 776 108 107 ILE HG13 H 1.43 0.01 1 777 108 107 ILE HG2 H 0.89 0.01 1 778 108 107 ILE HD1 H 0.82 0.01 1 779 108 107 ILE N N 120.0 0.1 1 780 109 108 ILE H H 8.86 0.01 1 781 109 108 ILE HA H 5.15 0.01 1 782 109 108 ILE HB H 1.16 0.01 1 783 109 108 ILE HG12 H 0.54 0.01 1 784 109 108 ILE HG13 H 1.00 0.01 1 785 109 108 ILE HG2 H 0.46 0.01 1 786 109 108 ILE HD1 H 0.24 0.01 1 787 109 108 ILE N N 126.4 0.1 1 788 110 109 THR H H 9.04 0.01 1 789 110 109 THR HA H 5.09 0.01 1 790 110 109 THR HB H 4.00 0.01 1 791 110 109 THR HG2 H 1.07 0.01 1 792 110 109 THR N N 123.3 0.1 1 793 111 110 ASN H H 9.34 0.01 1 794 111 110 ASN HA H 5.80 0.01 1 795 111 110 ASN HB2 H 2.59 0.01 1 796 111 110 ASN HB3 H 2.47 0.01 1 797 111 110 ASN HD21 H 6.24 0.01 1 798 111 110 ASN HD22 H 7.09 0.01 1 799 111 110 ASN N N 127.3 0.1 1 800 111 110 ASN ND2 N 110.2 0.1 1 801 112 111 THR H H 9.31 0.01 1 802 112 111 THR HA H 4.92 0.01 1 803 112 111 THR HB H 3.85 0.01 1 804 112 111 THR HG2 H 0.99 0.01 1 805 112 111 THR N N 122.9 0.1 1 806 113 112 MET H H 9.30 0.01 1 807 113 112 MET HA H 5.52 0.01 1 808 113 112 MET HB2 H 1.58 0.01 1 809 113 112 MET HB3 H 1.78 0.01 1 810 113 112 MET HG2 H 2.31 0.01 1 811 113 112 MET HG3 H 2.49 0.01 1 812 113 112 MET HE H 2.16 0.01 9 813 113 112 MET N N 127.6 0.1 1 814 114 113 THR H H 8.88 0.01 1 815 114 113 THR HA H 5.39 0.01 1 816 114 113 THR HB H 3.98 0.01 1 817 114 113 THR HG2 H 1.17 0.01 1 818 114 113 THR N N 118.4 0.1 1 819 115 114 LEU H H 8.89 0.01 1 820 115 114 LEU HA H 4.74 0.01 1 821 115 114 LEU HB2 H 1.74 0.01 1 822 115 114 LEU HB3 H 1.35 0.01 1 823 115 114 LEU HG H 1.42 0.01 1 824 115 114 LEU HD1 H 0.69 0.01 1 825 115 114 LEU HD2 H 0.55 0.01 1 826 115 114 LEU N N 130.1 0.1 1 827 116 115 GLY H H 9.25 0.01 1 828 116 115 GLY HA2 H 3.63 0.01 1 829 116 115 GLY HA3 H 3.94 0.01 1 830 116 115 GLY N N 118.0 0.1 1 831 117 116 ASP H H 8.69 0.01 1 832 117 116 ASP HA H 4.62 0.01 1 833 117 116 ASP HB2 H 2.70 0.01 1 834 117 116 ASP HB3 H 2.76 0.01 1 835 117 116 ASP N N 126.4 0.1 1 836 118 117 ILE H H 8.43 0.01 1 837 118 117 ILE HA H 4.03 0.01 1 838 118 117 ILE HB H 2.29 0.01 1 839 118 117 ILE HG12 H 1.04 0.01 1 840 118 117 ILE HG13 H 1.73 0.01 1 841 118 117 ILE HG2 H 0.98 0.01 1 842 118 117 ILE HD1 H 0.81 0.01 1 843 118 117 ILE N N 122.8 0.1 1 844 119 118 VAL H H 8.40 0.01 1 845 119 118 VAL HA H 4.60 0.01 1 846 119 118 VAL HB H 2.02 0.01 1 847 119 118 VAL HG1 H 0.75 0.01 1 848 119 118 VAL HG2 H 0.89 0.01 1 849 119 118 VAL N N 127.5 0.1 1 850 120 119 PHE H H 9.35 0.01 1 851 120 119 PHE HA H 5.53 0.01 1 852 120 119 PHE HB2 H 2.78 0.01 1 853 120 119 PHE HB3 H 2.43 0.01 1 854 120 119 PHE HD1 H 6.82 0.01 1 855 120 119 PHE HD2 H 6.82 0.01 1 856 120 119 PHE HE1 H 7.10 0.01 1 857 120 119 PHE HE2 H 7.10 0.01 1 858 120 119 PHE HZ H 7.25 0.01 1 859 120 119 PHE N N 131.6 0.1 1 860 121 120 LYS H H 8.16 0.01 1 861 121 120 LYS HA H 5.19 0.01 1 862 121 120 LYS HB2 H 1.60 0.01 1 863 121 120 LYS HB3 H 1.60 0.01 1 864 121 120 LYS HG2 H 1.47 0.01 1 865 121 120 LYS HG3 H 1.17 0.01 1 866 121 120 LYS HD2 H 1.56 0.01 1 867 121 120 LYS HD3 H 1.56 0.01 1 868 121 120 LYS HE2 H 2.78 0.01 1 869 121 120 LYS HE3 H 2.78 0.01 1 870 121 120 LYS N N 129.6 0.1 1 871 122 121 ARG H H 8.76 0.01 1 872 122 121 ARG HA H 4.84 0.01 1 873 122 121 ARG HB2 H 1.64 0.01 1 874 122 121 ARG HB3 H 1.79 0.01 9 875 122 121 ARG HG2 H 1.57 0.01 9 876 122 121 ARG HG3 H 1.29 0.01 1 877 122 121 ARG HD2 H 3.39 0.01 2 878 122 121 ARG HD3 H 3.05 0.01 2 879 122 121 ARG HE H 7.50 0.01 1 880 122 121 ARG N N 123.7 0.1 1 881 122 121 ARG NE N 81.8 0.1 1 882 123 122 ILE H H 8.82 0.01 1 883 123 122 ILE HA H 4.84 0.01 1 884 123 122 ILE HB H 1.88 0.01 1 885 123 122 ILE HG12 H 1.39 0.01 9 886 123 122 ILE HG13 H 1.39 0.01 9 887 123 122 ILE HG2 H 0.87 0.01 1 888 123 122 ILE HD1 H 0.79 0.01 9 889 123 122 ILE N N 126.1 0.1 1 890 124 123 SER H H 9.36 0.01 1 891 124 123 SER HA H 5.46 0.01 1 892 124 123 SER HB2 H 3.56 0.01 1 893 124 123 SER HB3 H 3.47 0.01 1 894 124 123 SER N N 122.8 0.1 1 895 125 124 LYS H H 8.68 0.01 1 896 125 124 LYS HA H 5.53 0.01 1 897 125 124 LYS HB2 H 1.86 0.01 1 898 125 124 LYS HB3 H 1.60 0.01 1 899 125 124 LYS HG2 H 1.69 0.01 2 900 125 124 LYS HG3 H 1.40 0.01 2 901 125 124 LYS HD2 H 1.65 0.01 1 902 125 124 LYS HD3 H 1.65 0.01 1 903 125 124 LYS HE2 H 3.03 0.01 1 904 125 124 LYS HE3 H 3.03 0.01 1 905 125 124 LYS N N 123.9 0.1 1 906 126 125 ARG H H 9.18 0.01 1 907 126 125 ARG HA H 4.17 0.01 1 908 126 125 ARG HB2 H 1.65 0.01 1 909 126 125 ARG HB3 H 1.65 0.01 1 910 126 125 ARG HG2 H 1.17 0.01 1 911 126 125 ARG HG3 H 1.17 0.01 1 912 126 125 ARG HD2 H 3.22 0.01 2 913 126 125 ARG HD3 H 3.08 0.01 2 914 126 125 ARG HE H 7.09 0.01 1 915 126 125 ARG N N 129.8 0.1 1 916 126 125 ARG NE N 84.7 0.1 1 917 127 126 ILE H H 8.48 0.01 1 918 127 126 ILE HA H 4.16 0.01 1 919 127 126 ILE HB H 1.83 0.01 1 920 127 126 ILE HG12 H 1.33 0.01 1 921 127 126 ILE HG13 H 1.33 0.01 1 922 127 126 ILE HG2 H 0.95 0.01 1 923 127 126 ILE HD1 H 0.84 0.01 1 924 127 126 ILE N N 130.4 0.1 1 stop_ save_