data_17303 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N RESONANCE ASSIGNMENT OF HUMAN HOLO L-FABP ; _BMRB_accession_number 17303 _BMRB_flat_file_name bmr17303.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" 786 "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' 17302 '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 'fatty acid carrier' 'holo form' '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 17302 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 _Isotopic_labeling 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $L-FABP 3 mM 'natural abundance' 'potassium oleate' 15 mM [U-13C] 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 _Isotopic_labeling 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $L-FABP 2 mM [U-15N] 'potassium oleate' 10 mM 'natural abundance' 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 3.99 0.01 1 3 2 1 SER HB3 H 4.23 0.01 1 4 3 2 PHE H H 9.44 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 3.26 0.01 1 8 3 2 PHE HD1 H 7.37 0.01 1 9 3 2 PHE HD2 H 7.37 0.01 1 10 3 2 PHE HE1 H 7.05 0.01 1 11 3 2 PHE HE2 H 7.05 0.01 1 12 3 2 PHE HZ H 6.90 0.01 1 13 3 2 PHE N N 119.1 0.1 1 14 4 3 SER H H 8.47 0.01 1 15 4 3 SER HA H 4.49 0.01 1 16 4 3 SER HB2 H 3.87 0.01 1 17 4 3 SER HB3 H 4.06 0.01 1 18 4 3 SER N N 116.8 0.1 1 19 5 4 GLY H H 9.18 0.01 1 20 5 4 GLY HA2 H 3.86 0.01 1 21 5 4 GLY HA3 H 3.96 0.01 1 22 5 4 GLY N N 111.6 0.1 1 23 6 5 LYS H H 8.37 0.01 1 24 6 5 LYS HA H 5.11 0.01 1 25 6 5 LYS HB2 H 1.64 0.01 1 26 6 5 LYS HB3 H 1.58 0.01 1 27 6 5 LYS HG2 H 1.47 0.01 1 28 6 5 LYS HG3 H 1.21 0.01 1 29 6 5 LYS HD2 H 1.64 0.01 1 30 6 5 LYS HD3 H 1.64 0.01 1 31 6 5 LYS HE2 H 2.89 0.01 1 32 6 5 LYS HE3 H 2.89 0.01 1 33 6 5 LYS N N 120.0 0.1 1 34 7 6 TYR H H 9.34 0.01 1 35 7 6 TYR HA H 5.04 0.01 1 36 7 6 TYR HB2 H 2.73 0.01 1 37 7 6 TYR HB3 H 2.50 0.01 1 38 7 6 TYR HD1 H 6.78 0.01 1 39 7 6 TYR HD2 H 6.78 0.01 1 40 7 6 TYR HE1 H 6.54 0.01 1 41 7 6 TYR HE2 H 6.54 0.01 1 42 7 6 TYR HH H 7.70 0.01 1 43 7 6 TYR N N 119.9 0.1 1 44 8 7 GLN H H 9.23 0.01 1 45 8 7 GLN HA H 5.04 0.01 1 46 8 7 GLN HB2 H 2.06 0.01 1 47 8 7 GLN HB3 H 2.06 0.01 1 48 8 7 GLN HG2 H 2.40 0.01 1 49 8 7 GLN HG3 H 2.22 0.01 1 50 8 7 GLN HE21 H 6.74 0.01 1 51 8 7 GLN HE22 H 7.50 0.01 1 52 8 7 GLN N N 124.4 0.1 1 53 8 7 GLN NE2 N 113.0 0.1 1 54 9 8 LEU H H 8.78 0.01 1 55 9 8 LEU HA H 4.63 0.01 1 56 9 8 LEU HB2 H 1.56 0.01 9 57 9 8 LEU HB3 H 1.75 0.01 9 58 9 8 LEU HG H 1.39 0.01 1 59 9 8 LEU HD1 H 0.89 0.01 1 60 9 8 LEU HD2 H 0.97 0.01 1 61 9 8 LEU N N 134.5 0.1 1 62 10 9 GLN H H 10.18 0.01 1 63 10 9 GLN HA H 4.52 0.01 1 64 10 9 GLN HB2 H 2.02 0.01 1 65 10 9 GLN HB3 H 2.23 0.01 1 66 10 9 GLN HG2 H 2.41 0.01 1 67 10 9 GLN HG3 H 2.47 0.01 1 68 10 9 GLN HE21 H 7.20 0.01 1 69 10 9 GLN HE22 H 7.18 0.01 1 70 10 9 GLN N N 125.9 0.1 1 71 10 9 GLN NE2 N 114.1 0.1 1 72 11 10 SER H H 8.09 0.01 1 73 11 10 SER HA H 4.70 0.01 1 74 11 10 SER HB2 H 3.89 0.01 1 75 11 10 SER HB3 H 3.87 0.01 1 76 11 10 SER N N 110.8 0.1 1 77 12 11 GLN H H 8.63 0.01 1 78 12 11 GLN HA H 5.59 0.01 1 79 12 11 GLN HB2 H 2.30 0.01 1 80 12 11 GLN HB3 H 2.34 0.01 1 81 12 11 GLN HG2 H 2.49 0.01 1 82 12 11 GLN HG3 H 2.49 0.01 1 83 12 11 GLN HE21 H 6.88 0.01 1 84 12 11 GLN HE22 H 6.13 0.01 1 85 12 11 GLN N N 117.0 0.1 1 86 12 11 GLN NE2 N 109.5 0.1 1 87 13 12 GLU H H 9.29 0.01 1 88 13 12 GLU HA H 4.91 0.01 1 89 13 12 GLU HB2 H 2.19 0.01 1 90 13 12 GLU HB3 H 1.97 0.01 1 91 13 12 GLU HG2 H 2.34 0.01 1 92 13 12 GLU HG3 H 2.34 0.01 1 93 13 12 GLU N N 122.0 0.1 1 94 14 13 ASN H H 9.36 0.01 1 95 14 13 ASN HA H 4.89 0.01 1 96 14 13 ASN HB2 H 3.15 0.01 1 97 14 13 ASN HB3 H 3.64 0.01 1 98 14 13 ASN HD21 H 8.02 0.01 1 99 14 13 ASN HD22 H 7.20 0.01 1 100 14 13 ASN N N 116.4 0.1 1 101 14 13 ASN ND2 N 115.1 0.1 1 102 15 14 PHE H H 8.59 0.01 1 103 15 14 PHE HA H 3.49 0.01 1 104 15 14 PHE HB2 H 2.98 0.01 1 105 15 14 PHE HB3 H 3.12 0.01 1 106 15 14 PHE HD1 H 7.19 0.01 1 107 15 14 PHE HD2 H 7.19 0.01 1 108 15 14 PHE HE1 H 7.39 0.01 1 109 15 14 PHE HE2 H 7.39 0.01 1 110 15 14 PHE HZ H 6.90 0.01 1 111 15 14 PHE N N 118.3 0.1 1 112 16 15 GLU H H 9.55 0.01 1 113 16 15 GLU HA H 3.62 0.01 1 114 16 15 GLU HB2 H 2.12 0.01 1 115 16 15 GLU HB3 H 2.12 0.01 1 116 16 15 GLU HG2 H 2.30 0.01 1 117 16 15 GLU HG3 H 2.30 0.01 1 118 16 15 GLU N N 118.2 0.1 1 119 17 16 ALA H H 8.38 0.01 1 120 17 16 ALA HA H 3.98 0.01 1 121 17 16 ALA HB H 1.40 0.01 1 122 17 16 ALA N N 119.9 0.1 1 123 18 17 PHE H H 7.93 0.01 1 124 18 17 PHE HA H 3.84 0.01 1 125 18 17 PHE HB2 H 2.83 0.01 1 126 18 17 PHE HB3 H 2.44 0.01 1 127 18 17 PHE HD1 H 6.75 0.01 1 128 18 17 PHE HD2 H 6.75 0.01 1 129 18 17 PHE HE1 H 7.01 0.01 1 130 18 17 PHE HE2 H 7.01 0.01 1 131 18 17 PHE HZ H 7.20 0.01 1 132 18 17 PHE N N 118.1 0.1 1 133 19 18 MET H H 8.31 0.01 1 134 19 18 MET HA H 4.07 0.01 1 135 19 18 MET HB2 H 1.63 0.01 1 136 19 18 MET HB3 H 1.63 0.01 1 137 19 18 MET HG2 H 1.35 0.01 1 138 19 18 MET HG3 H 1.43 0.01 1 139 19 18 MET HE H 1.64 0.01 1 140 19 18 MET N N 114.4 0.1 1 141 20 19 LYS H H 8.26 0.01 1 142 20 19 LYS HA H 3.96 0.01 1 143 20 19 LYS HB2 H 1.80 0.01 1 144 20 19 LYS HB3 H 1.80 0.01 1 145 20 19 LYS HG2 H 1.51 0.01 1 146 20 19 LYS HG3 H 1.38 0.01 1 147 20 19 LYS HD2 H 1.65 0.01 1 148 20 19 LYS HD3 H 1.65 0.01 1 149 20 19 LYS HE2 H 2.94 0.01 1 150 20 19 LYS HE3 H 2.94 0.01 1 151 20 19 LYS N N 119.8 0.1 1 152 21 20 ALA H H 7.44 0.01 1 153 21 20 ALA HA H 4.01 0.01 1 154 21 20 ALA HB H 1.32 0.01 1 155 21 20 ALA N N 122.7 0.1 1 156 22 21 ILE H H 7.35 0.01 1 157 22 21 ILE HA H 4.21 0.01 1 158 22 21 ILE HB H 1.93 0.01 1 159 22 21 ILE HG12 H 1.19 0.01 1 160 22 21 ILE HG13 H 1.19 0.01 1 161 22 21 ILE HG2 H 0.45 0.01 1 162 22 21 ILE HD1 H 0.82 0.01 1 163 22 21 ILE N N 109.9 0.1 1 164 23 22 GLY H H 7.42 0.01 1 165 23 22 GLY HA2 H 3.69 0.01 1 166 23 22 GLY HA3 H 4.12 0.01 1 167 23 22 GLY N N 108.4 0.1 1 168 24 23 LEU H H 7.98 0.01 1 169 24 23 LEU HA H 4.30 0.01 1 170 24 23 LEU HB2 H 1.09 0.01 1 171 24 23 LEU HB3 H 1.47 0.01 1 172 24 23 LEU HG H 1.71 0.01 1 173 24 23 LEU HD1 H 0.78 0.01 1 174 24 23 LEU HD2 H 0.88 0.01 1 175 24 23 LEU N N 125.2 0.1 1 176 25 24 PRO HA H 4.37 0.01 1 177 25 24 PRO HB2 H 1.85 0.01 1 178 25 24 PRO HB3 H 2.54 0.01 1 179 25 24 PRO HG2 H 2.17 0.01 2 180 25 24 PRO HG3 H 2.13 0.01 2 181 25 24 PRO HD2 H 3.50 0.01 1 182 25 24 PRO HD3 H 4.08 0.01 1 183 26 25 GLU H H 8.84 0.01 1 184 26 25 GLU HA H 3.87 0.01 1 185 26 25 GLU HB2 H 2.14 0.01 1 186 26 25 GLU HB3 H 2.02 0.01 1 187 26 25 GLU HG2 H 2.35 0.01 1 188 26 25 GLU HG3 H 2.35 0.01 1 189 26 25 GLU N N 125.2 0.1 1 190 27 26 GLU H H 9.40 0.01 1 191 27 26 GLU HA H 4.13 0.01 1 192 27 26 GLU HB2 H 2.08 0.01 2 193 27 26 GLU HB3 H 1.97 0.01 2 194 27 26 GLU HG2 H 2.27 0.01 1 195 27 26 GLU HG3 H 2.35 0.01 1 196 27 26 GLU N N 117.6 0.1 1 197 28 27 LEU H H 7.22 0.01 1 198 28 27 LEU HA H 4.25 0.01 1 199 28 27 LEU HB2 H 1.91 0.01 1 200 28 27 LEU HB3 H 1.53 0.01 1 201 28 27 LEU HG H 1.77 0.01 1 202 28 27 LEU HD1 H 0.99 0.01 1 203 28 27 LEU HD2 H 0.92 0.01 1 204 28 27 LEU N N 117.6 0.1 1 205 29 28 ILE H H 7.85 0.01 1 206 29 28 ILE HA H 3.59 0.01 1 207 29 28 ILE HB H 2.12 0.01 1 208 29 28 ILE HG12 H 0.46 0.01 1 209 29 28 ILE HG13 H 1.73 0.01 1 210 29 28 ILE HG2 H 0.99 0.01 1 211 29 28 ILE HD1 H 0.76 0.01 1 212 29 28 ILE N N 121.0 0.1 1 213 30 29 GLN H H 8.20 0.01 1 214 30 29 GLN HA H 3.93 0.01 1 215 30 29 GLN HB2 H 2.17 0.01 1 216 30 29 GLN HB3 H 2.11 0.01 1 217 30 29 GLN HG2 H 2.52 0.01 1 218 30 29 GLN HG3 H 2.52 0.01 1 219 30 29 GLN HE21 H 7.03 0.01 1 220 30 29 GLN HE22 H 7.68 0.01 1 221 30 29 GLN N N 115.7 0.1 1 222 30 29 GLN NE2 N 113.5 0.1 1 223 31 30 LYS H H 7.56 0.01 1 224 31 30 LYS HA H 4.22 0.01 1 225 31 30 LYS HB2 H 1.87 0.01 1 226 31 30 LYS HB3 H 1.87 0.01 1 227 31 30 LYS HG2 H 1.53 0.01 1 228 31 30 LYS HG3 H 1.53 0.01 1 229 31 30 LYS HD2 H 1.72 0.01 1 230 31 30 LYS HD3 H 1.72 0.01 1 231 31 30 LYS HE2 H 2.98 0.01 1 232 31 30 LYS HE3 H 2.98 0.01 1 233 31 30 LYS N N 115.7 0.1 1 234 32 31 GLY H H 8.47 0.01 1 235 32 31 GLY HA2 H 3.99 0.01 1 236 32 31 GLY HA3 H 3.56 0.01 1 237 32 31 GLY N N 105.5 0.1 1 238 33 32 LYS H H 7.69 0.01 1 239 33 32 LYS HA H 2.77 0.01 1 240 33 32 LYS HB2 H 1.77 0.01 1 241 33 32 LYS HB3 H 1.80 0.01 1 242 33 32 LYS HG2 H 1.26 0.01 1 243 33 32 LYS HG3 H 1.53 0.01 1 244 33 32 LYS HD2 H 1.67 0.01 2 245 33 32 LYS HD3 H 1.61 0.01 2 246 33 32 LYS HE2 H 3.08 0.01 1 247 33 32 LYS HE3 H 3.13 0.01 1 248 33 32 LYS N N 119.2 0.1 1 249 34 33 ASP H H 7.62 0.01 1 250 34 33 ASP HA H 4.90 0.01 1 251 34 33 ASP HB2 H 2.44 0.01 1 252 34 33 ASP HB3 H 2.88 0.01 1 253 34 33 ASP N N 117.5 0.1 1 254 35 34 ILE H H 7.00 0.01 1 255 35 34 ILE HA H 3.92 0.01 1 256 35 34 ILE HB H 1.78 0.01 1 257 35 34 ILE HG12 H 1.16 0.01 1 258 35 34 ILE HG13 H 1.70 0.01 1 259 35 34 ILE HG2 H 0.86 0.01 1 260 35 34 ILE HD1 H 0.83 0.01 1 261 35 34 ILE N N 120.4 0.1 1 262 36 35 LYS H H 8.98 0.01 1 263 36 35 LYS HA H 4.64 0.01 1 264 36 35 LYS HB2 H 1.94 0.01 1 265 36 35 LYS HB3 H 1.89 0.01 1 266 36 35 LYS HG2 H 1.22 0.01 1 267 36 35 LYS HG3 H 1.47 0.01 1 268 36 35 LYS HD2 H 1.64 0.01 1 269 36 35 LYS HD3 H 1.64 0.01 1 270 36 35 LYS HE2 H 3.02 0.01 2 271 36 35 LYS HE3 H 2.98 0.01 2 272 36 35 LYS N N 130.4 0.1 1 273 37 36 GLY H H 7.32 0.01 1 274 37 36 GLY HA2 H 4.53 0.01 2 275 37 36 GLY HA3 H 4.17 0.01 2 276 37 36 GLY N N 112.4 0.1 1 277 38 37 VAL H H 7.61 0.01 1 278 38 37 VAL HA H 5.15 0.01 1 279 38 37 VAL HB H 1.96 0.01 1 280 38 37 VAL HG1 H 0.93 0.01 1 281 38 37 VAL HG2 H 0.97 0.01 1 282 38 37 VAL N N 117.0 0.1 1 283 39 38 SER H H 9.14 0.01 1 284 39 38 SER HA H 5.70 0.01 1 285 39 38 SER HB2 H 3.87 0.01 1 286 39 38 SER HB3 H 3.91 0.01 1 287 39 38 SER N N 124.1 0.1 1 288 40 39 GLU H H 9.56 0.01 1 289 40 39 GLU HA H 5.52 0.01 1 290 40 39 GLU HB2 H 1.92 0.01 1 291 40 39 GLU HB3 H 2.14 0.01 1 292 40 39 GLU HG2 H 2.06 0.01 1 293 40 39 GLU HG3 H 2.24 0.01 1 294 40 39 GLU N N 125.1 0.1 1 295 41 40 ILE H H 9.65 0.01 1 296 41 40 ILE HA H 5.09 0.01 1 297 41 40 ILE HB H 2.32 0.01 1 298 41 40 ILE HG12 H 1.80 0.01 9 299 41 40 ILE HG13 H 1.80 0.01 9 300 41 40 ILE HG2 H 0.92 0.01 1 301 41 40 ILE HD1 H 0.83 0.01 1 302 41 40 ILE N N 125.6 0.1 1 303 42 41 VAL H H 9.49 0.01 1 304 42 41 VAL HA H 4.21 0.01 1 305 42 41 VAL HB H 2.01 0.01 1 306 42 41 VAL HG1 H 0.85 0.01 1 307 42 41 VAL HG2 H 0.94 0.01 1 308 42 41 VAL N N 129.0 0.1 1 309 43 42 GLN H H 8.75 0.01 1 310 43 42 GLN HA H 4.39 0.01 1 311 43 42 GLN HB2 H 1.89 0.01 1 312 43 42 GLN HB3 H 1.89 0.01 1 313 43 42 GLN HG2 H 1.86 0.01 1 314 43 42 GLN HG3 H 1.86 0.01 1 315 43 42 GLN HE21 H 7.07 0.01 1 316 43 42 GLN HE22 H 7.51 0.01 1 317 43 42 GLN N N 131.2 0.1 1 318 43 42 GLN NE2 N 107.7 0.1 1 319 44 43 ASN H H 9.06 0.01 1 320 44 43 ASN HA H 4.86 0.01 1 321 44 43 ASN HB2 H 2.81 0.01 1 322 44 43 ASN HB3 H 2.58 0.01 1 323 44 43 ASN HD21 H 6.83 0.01 1 324 44 43 ASN HD22 H 7.68 0.01 1 325 44 43 ASN N N 127.6 0.1 1 326 44 43 ASN ND2 N 112.8 0.1 1 327 45 44 GLY H H 9.14 0.01 1 328 45 44 GLY HA2 H 3.64 0.01 1 329 45 44 GLY HA3 H 4.03 0.01 1 330 45 44 GLY N N 116.2 0.1 1 331 46 45 LYS H H 8.87 0.01 1 332 46 45 LYS HA H 4.40 0.01 1 333 46 45 LYS HB2 H 2.27 0.01 1 334 46 45 LYS HB3 H 1.82 0.01 1 335 46 45 LYS HG2 H 1.66 0.01 1 336 46 45 LYS HG3 H 1.43 0.01 1 337 46 45 LYS HD2 H 1.77 0.01 1 338 46 45 LYS HD3 H 1.77 0.01 1 339 46 45 LYS HE2 H 3.05 0.01 1 340 46 45 LYS HE3 H 3.05 0.01 1 341 46 45 LYS N N 126.0 0.1 1 342 47 46 HIS H H 8.21 0.01 1 343 47 46 HIS HA H 5.10 0.01 1 344 47 46 HIS HB2 H 3.34 0.01 1 345 47 46 HIS HB3 H 3.20 0.01 1 346 47 46 HIS HD2 H 7.22 0.01 1 347 47 46 HIS HE1 H 8.27 0.01 1 348 47 46 HIS N N 119.9 0.1 1 349 48 47 PHE H H 8.98 0.01 1 350 48 47 PHE HA H 4.83 0.01 1 351 48 47 PHE HB2 H 1.21 0.01 1 352 48 47 PHE HB3 H 1.67 0.01 1 353 48 47 PHE HD1 H 6.65 0.01 1 354 48 47 PHE HD2 H 6.65 0.01 1 355 48 47 PHE HE1 H 6.77 0.01 1 356 48 47 PHE HE2 H 6.77 0.01 1 357 48 47 PHE HZ H 6.93 0.01 1 358 48 47 PHE N N 125.9 0.1 1 359 49 48 LYS H H 8.46 0.01 1 360 49 48 LYS HA H 5.02 0.01 1 361 49 48 LYS HB2 H 1.86 0.01 1 362 49 48 LYS HB3 H 1.66 0.01 1 363 49 48 LYS HG2 H 1.41 0.01 1 364 49 48 LYS HG3 H 1.37 0.01 1 365 49 48 LYS HD2 H 1.60 0.01 1 366 49 48 LYS HD3 H 1.60 0.01 1 367 49 48 LYS HE2 H 2.85 0.01 1 368 49 48 LYS HE3 H 2.85 0.01 1 369 49 48 LYS N N 119.9 0.1 1 370 50 49 PHE H H 9.22 0.01 1 371 50 49 PHE HA H 6.09 0.01 1 372 50 49 PHE HB2 H 3.06 0.01 2 373 50 49 PHE HB3 H 2.95 0.01 2 374 50 49 PHE HD1 H 7.00 0.01 1 375 50 49 PHE HD2 H 7.00 0.01 1 376 50 49 PHE HE1 H 7.17 0.01 1 377 50 49 PHE HE2 H 7.17 0.01 1 378 50 49 PHE HZ H 7.03 0.01 1 379 50 49 PHE N N 121.8 0.1 1 380 51 50 THR H H 9.37 0.01 1 381 51 50 THR HA H 5.22 0.01 1 382 51 50 THR HB H 3.99 0.01 1 383 51 50 THR HG2 H 1.12 0.01 1 384 51 50 THR N N 120.2 0.1 1 385 52 51 ILE H H 9.07 0.01 1 386 52 51 ILE HA H 4.76 0.01 1 387 52 51 ILE HB H 1.79 0.01 1 388 52 51 ILE HG12 H 1.83 0.01 9 389 52 51 ILE HG13 H 1.83 0.01 9 390 52 51 ILE HG2 H 0.81 0.01 1 391 52 51 ILE HD1 H 0.90 0.01 9 392 52 51 ILE N N 127.9 0.1 9 393 53 52 THR H H 8.47 0.01 1 394 53 52 THR HA H 5.08 0.01 1 395 53 52 THR HB H 4.16 0.01 1 396 53 52 THR HG2 H 1.22 0.01 1 397 53 52 THR N N 122.7 0.1 1 398 54 53 ALA H H 9.22 0.01 1 399 54 53 ALA HA H 4.57 0.01 1 400 54 53 ALA HB H 1.24 0.01 1 401 54 53 ALA N N 132.0 0.1 1 402 55 54 GLY H H 8.97 0.01 1 403 55 54 GLY HA2 H 3.62 0.01 1 404 55 54 GLY HA3 H 4.06 0.01 1 405 55 54 GLY N N 113.5 0.1 1 406 56 55 SER H H 9.23 0.01 1 407 56 55 SER HA H 4.34 0.01 1 408 56 55 SER HB2 H 3.91 0.01 1 409 56 55 SER HB3 H 4.03 0.01 1 410 56 55 SER N N 122.9 0.1 1 411 57 56 LYS H H 8.19 0.01 1 412 57 56 LYS HA H 4.46 0.01 1 413 57 56 LYS HB2 H 1.84 0.01 1 414 57 56 LYS HB3 H 2.18 0.01 1 415 57 56 LYS HG2 H 1.36 0.01 1 416 57 56 LYS HG3 H 1.36 0.01 1 417 57 56 LYS HD2 H 1.71 0.01 1 418 57 56 LYS HD3 H 1.71 0.01 1 419 57 56 LYS HE2 H 2.85 0.01 1 420 57 56 LYS HE3 H 2.85 0.01 1 421 57 56 LYS N N 125.4 0.1 1 422 58 57 VAL H H 8.31 0.01 1 423 58 57 VAL HA H 4.96 0.01 1 424 58 57 VAL HB H 1.89 0.01 1 425 58 57 VAL HG1 H 0.78 0.01 1 426 58 57 VAL HG2 H 0.92 0.01 1 427 58 57 VAL N N 126.3 0.1 1 428 59 58 ILE H H 9.07 0.01 1 429 59 58 ILE HA H 4.35 0.01 1 430 59 58 ILE HB H 1.63 0.01 1 431 59 58 ILE HG12 H 1.01 0.01 1 432 59 58 ILE HG13 H 1.01 0.01 1 433 59 58 ILE HG2 H 0.67 0.01 1 434 59 58 ILE HD1 H 0.76 0.01 1 435 59 58 ILE N N 127.7 0.1 1 436 60 59 GLN H H 9.08 0.01 1 437 60 59 GLN HA H 5.09 0.01 1 438 60 59 GLN HB2 H 1.98 0.01 1 439 60 59 GLN HB3 H 1.86 0.01 1 440 60 59 GLN HG2 H 2.23 0.01 1 441 60 59 GLN HG3 H 2.23 0.01 1 442 60 59 GLN HE21 H 7.53 0.01 1 443 60 59 GLN HE22 H 6.84 0.01 1 444 60 59 GLN N N 129.8 0.1 1 445 60 59 GLN NE2 N 112.3 0.1 1 446 61 60 ASN H H 8.36 0.01 1 447 61 60 ASN HA H 5.11 0.01 1 448 61 60 ASN HB2 H 2.31 0.01 2 449 61 60 ASN HB3 H 1.59 0.01 2 450 61 60 ASN HD21 H 6.72 0.01 1 451 61 60 ASN HD22 H 7.99 0.01 1 452 61 60 ASN N N 121.2 0.1 1 453 61 60 ASN ND2 N 114.5 0.1 1 454 62 61 GLU H H 8.92 0.01 1 455 62 61 GLU HA H 5.29 0.01 1 456 62 61 GLU HB2 H 2.10 0.01 1 457 62 61 GLU HB3 H 2.10 0.01 1 458 62 61 GLU HG2 H 2.30 0.01 1 459 62 61 GLU HG3 H 2.30 0.01 1 460 62 61 GLU N N 117.6 0.1 1 461 63 62 PHE H H 8.56 0.01 1 462 63 62 PHE HA H 5.03 0.01 1 463 63 62 PHE HB2 H 3.17 0.01 1 464 63 62 PHE HB3 H 3.35 0.01 1 465 63 62 PHE HD1 H 6.67 0.01 1 466 63 62 PHE HD2 H 6.67 0.01 1 467 63 62 PHE HE1 H 6.57 0.01 1 468 63 62 PHE HE2 H 6.57 0.01 1 469 63 62 PHE HZ H 6.07 0.01 1 470 63 62 PHE N N 114.8 0.1 1 471 64 63 THR H H 9.08 0.01 1 472 64 63 THR HA H 5.32 0.01 1 473 64 63 THR HB H 4.00 0.01 1 474 64 63 THR HG2 H 1.29 0.01 1 475 64 63 THR N N 118.5 0.1 1 476 65 64 VAL H H 9.31 0.01 1 477 65 64 VAL HA H 4.14 0.01 1 478 65 64 VAL HB H 2.30 0.01 1 479 65 64 VAL HG1 H 1.15 0.01 1 480 65 64 VAL HG2 H 1.32 0.01 1 481 65 64 VAL N N 127.2 0.1 1 482 66 65 GLY H H 8.85 0.01 1 483 66 65 GLY HA2 H 3.55 0.01 1 484 66 65 GLY HA3 H 4.35 0.01 1 485 66 65 GLY N N 110.4 0.1 1 486 67 66 GLU H H 7.85 0.01 1 487 67 66 GLU HA H 4.81 0.01 1 488 67 66 GLU HB2 H 1.97 0.01 1 489 67 66 GLU HB3 H 1.97 0.01 1 490 67 66 GLU HG2 H 2.28 0.01 2 491 67 66 GLU HG3 H 2.21 0.01 2 492 67 66 GLU N N 119.3 0.1 1 493 68 67 GLU H H 9.07 0.01 1 494 68 67 GLU HA H 4.40 0.01 1 495 68 67 GLU HB2 H 2.00 0.01 1 496 68 67 GLU HB3 H 2.00 0.01 1 497 68 67 GLU HG2 H 2.15 0.01 1 498 68 67 GLU HG3 H 2.23 0.01 1 499 68 67 GLU N N 125.6 0.1 1 500 69 68 CYS H H 9.33 0.01 1 501 69 68 CYS HA H 5.22 0.01 1 502 69 68 CYS HB2 H 3.49 0.01 1 503 69 68 CYS HB3 H 3.11 0.01 1 504 69 68 CYS N N 123.5 0.1 1 505 70 69 GLU H H 8.53 0.01 1 506 70 69 GLU HA H 5.13 0.01 1 507 70 69 GLU HB2 H 1.94 0.01 1 508 70 69 GLU HB3 H 1.83 0.01 1 509 70 69 GLU HG2 H 2.00 0.01 1 510 70 69 GLU HG3 H 2.05 0.01 1 511 70 69 GLU N N 120.4 0.1 1 512 71 70 LEU H H 8.98 0.01 1 513 71 70 LEU HA H 4.63 0.01 1 514 71 70 LEU HB2 H 1.27 0.01 1 515 71 70 LEU HB3 H 1.27 0.01 1 516 71 70 LEU HG H 1.50 0.01 1 517 71 70 LEU HD1 H 0.37 0.01 1 518 71 70 LEU HD2 H 0.73 0.01 1 519 71 70 LEU N N 125.4 0.1 1 520 72 71 GLU H H 9.71 0.01 1 521 72 71 GLU HA H 4.59 0.01 1 522 72 71 GLU HB2 H 1.91 0.01 1 523 72 71 GLU HB3 H 1.91 0.01 1 524 72 71 GLU HG2 H 2.07 0.01 1 525 72 71 GLU HG3 H 2.34 0.01 1 526 72 71 GLU N N 124.8 0.1 1 527 73 72 THR H H 8.26 0.01 1 528 73 72 THR HA H 4.54 0.01 9 529 73 72 THR HB H 4.49 0.01 9 530 73 72 THR HG2 H 1.00 0.01 1 531 73 72 THR N N 112.6 0.1 1 532 74 73 MET H H 8.69 0.01 1 533 74 73 MET HA H 4.16 0.01 1 534 74 73 MET HB2 H 2.26 0.01 1 535 74 73 MET HB3 H 2.02 0.01 1 536 74 73 MET HG2 H 2.71 0.01 2 537 74 73 MET HG3 H 2.65 0.01 2 538 74 73 MET HE H 2.34 0.01 9 539 74 73 MET N N 114.6 0.1 9 540 75 74 THR H H 7.82 0.01 1 541 75 74 THR HA H 4.27 0.01 1 542 75 74 THR HB H 4.58 0.01 1 543 75 74 THR HG2 H 1.10 0.01 1 544 75 74 THR N N 105.7 0.1 1 545 76 75 GLY H H 7.70 0.01 1 546 76 75 GLY HA2 H 4.44 0.01 2 547 76 75 GLY HA3 H 3.78 0.01 2 548 76 75 GLY N N 110.5 0.1 1 549 77 76 GLU H H 7.32 0.01 1 550 77 76 GLU HA H 4.19 0.01 1 551 77 76 GLU HB2 H 1.81 0.01 1 552 77 76 GLU HB3 H 1.81 0.01 1 553 77 76 GLU HG2 H 2.12 0.01 1 554 77 76 GLU HG3 H 2.25 0.01 1 555 77 76 GLU N N 121.0 0.1 1 556 78 77 LYS H H 8.72 0.01 1 557 78 77 LYS HA H 5.35 0.01 1 558 78 77 LYS HB2 H 1.77 0.01 2 559 78 77 LYS HB3 H 1.51 0.01 2 560 78 77 LYS HG2 H 1.27 0.01 1 561 78 77 LYS HG3 H 1.27 0.01 1 562 78 77 LYS HD2 H 1.62 0.01 1 563 78 77 LYS HD3 H 1.62 0.01 1 564 78 77 LYS HE2 H 2.98 0.01 1 565 78 77 LYS HE3 H 2.98 0.01 1 566 78 77 LYS N N 124.9 0.1 1 567 79 78 VAL H H 8.98 0.01 1 568 79 78 VAL HA H 4.57 0.01 1 569 79 78 VAL HB H 1.94 0.01 1 570 79 78 VAL HG1 H 0.79 0.01 1 571 79 78 VAL HG2 H 0.55 0.01 1 572 79 78 VAL N N 119.6 0.1 1 573 80 79 LYS H H 8.46 0.01 1 574 80 79 LYS HA H 5.42 0.01 1 575 80 79 LYS HB2 H 1.76 0.01 1 576 80 79 LYS HB3 H 1.76 0.01 1 577 80 79 LYS HG2 H 1.53 0.01 1 578 80 79 LYS HG3 H 1.33 0.01 1 579 80 79 LYS HD2 H 1.67 0.01 1 580 80 79 LYS HD3 H 1.67 0.01 1 581 80 79 LYS HE2 H 2.95 0.01 1 582 80 79 LYS HE3 H 2.95 0.01 1 583 80 79 LYS N N 124.4 0.1 1 584 81 80 THR H H 8.69 0.01 1 585 81 80 THR HA H 4.79 0.01 9 586 81 80 THR HB H 4.18 0.01 1 587 81 80 THR HG2 H 0.78 0.01 1 588 81 80 THR N N 118.8 0.1 1 589 82 81 VAL H H 8.42 0.01 1 590 82 81 VAL HA H 4.34 0.01 1 591 82 81 VAL HB H 1.91 0.01 1 592 82 81 VAL HG1 H 0.73 0.01 1 593 82 81 VAL HG2 H 0.84 0.01 1 594 82 81 VAL N N 120.8 0.1 1 595 83 82 VAL H H 10.00 0.01 1 596 83 82 VAL HA H 4.21 0.01 1 597 83 82 VAL HB H 1.28 0.01 1 598 83 82 VAL HG1 H 0.27 0.01 1 599 83 82 VAL HG2 H -0.17 0.01 1 600 83 82 VAL N N 134.0 0.1 1 601 84 83 GLN H H 8.82 0.01 1 602 84 83 GLN HA H 4.93 0.01 1 603 84 83 GLN HB2 H 2.10 0.01 2 604 84 83 GLN HB3 H 1.75 0.01 2 605 84 83 GLN HG2 H 2.41 0.01 1 606 84 83 GLN HG3 H 2.26 0.01 1 607 84 83 GLN HE21 H 6.87 0.01 1 608 84 83 GLN HE22 H 7.46 0.01 1 609 84 83 GLN N N 124.8 0.1 1 610 84 83 GLN NE2 N 110.6 0.1 1 611 85 84 LEU H H 8.39 0.01 1 612 85 84 LEU HA H 5.25 0.01 1 613 85 84 LEU HB2 H 1.46 0.01 1 614 85 84 LEU HB3 H 1.96 0.01 1 615 85 84 LEU HG H 1.72 0.01 1 616 85 84 LEU HD1 H 1.05 0.01 1 617 85 84 LEU HD2 H 1.08 0.01 1 618 85 84 LEU N N 123.5 0.1 1 619 86 85 GLU H H 9.04 0.01 1 620 86 85 GLU HA H 4.60 0.01 1 621 86 85 GLU HB2 H 1.75 0.01 1 622 86 85 GLU HB3 H 1.94 0.01 1 623 86 85 GLU HG2 H 2.10 0.01 1 624 86 85 GLU HG3 H 2.16 0.01 1 625 86 85 GLU N N 128.3 0.1 1 626 87 86 GLY H H 8.40 0.01 1 627 87 86 GLY HA2 H 3.79 0.01 1 628 87 86 GLY HA3 H 4.17 0.01 1 629 87 86 GLY N N 112.7 0.1 1 630 88 87 ASP H H 8.46 0.01 1 631 88 87 ASP HA H 4.81 0.01 1 632 88 87 ASP HB2 H 2.71 0.01 1 633 88 87 ASP HB3 H 2.71 0.01 1 634 88 87 ASP N N 118.0 0.1 1 635 89 88 ASN H H 8.29 0.01 1 636 89 88 ASN HA H 4.84 0.01 1 637 89 88 ASN HB2 H 3.22 0.01 1 638 89 88 ASN HB3 H 3.01 0.01 1 639 89 88 ASN HD21 H 6.90 0.01 1 640 89 88 ASN HD22 H 7.41 0.01 1 641 89 88 ASN N N 115.1 0.1 1 642 89 88 ASN ND2 N 112.8 0.1 1 643 90 89 LYS H H 7.46 0.01 1 644 90 89 LYS HA H 5.82 0.01 1 645 90 89 LYS HB2 H 1.86 0.01 1 646 90 89 LYS HB3 H 1.86 0.01 1 647 90 89 LYS HG2 H 1.14 0.01 1 648 90 89 LYS HG3 H 1.34 0.01 1 649 90 89 LYS HD2 H 1.59 0.01 1 650 90 89 LYS HD3 H 1.59 0.01 1 651 90 89 LYS HE2 H 2.85 0.01 2 652 90 89 LYS HE3 H 2.75 0.01 2 653 90 89 LYS N N 119.6 0.1 1 654 91 90 LEU H H 8.98 0.01 1 655 91 90 LEU HA H 5.27 0.01 1 656 91 90 LEU HB2 H 1.28 0.01 1 657 91 90 LEU HB3 H 0.72 0.01 1 658 91 90 LEU HG H 1.02 0.01 1 659 91 90 LEU HD1 H -0.32 0.01 1 660 91 90 LEU HD2 H 0.19 0.01 1 661 91 90 LEU N N 125.5 0.1 1 662 92 91 VAL H H 9.11 0.01 1 663 92 91 VAL HA H 5.15 0.01 1 664 92 91 VAL HB H 1.90 0.01 1 665 92 91 VAL HG1 H 0.91 0.01 1 666 92 91 VAL HG2 H 0.88 0.01 1 667 92 91 VAL N N 120.8 0.1 1 668 93 92 THR H H 8.81 0.01 1 669 93 92 THR HA H 4.72 0.01 1 670 93 92 THR HB H 4.01 0.01 1 671 93 92 THR HG2 H 0.90 0.01 1 672 93 92 THR N N 120.4 0.1 1 673 94 93 THR H H 8.13 0.01 1 674 94 93 THR HA H 5.44 0.01 1 675 94 93 THR HB H 4.01 0.01 1 676 94 93 THR HG2 H 1.07 0.01 1 677 94 93 THR N N 118.1 0.1 1 678 95 94 PHE H H 8.47 0.01 1 679 95 94 PHE HA H 4.84 0.01 1 680 95 94 PHE HB2 H 3.18 0.01 1 681 95 94 PHE HB3 H 2.79 0.01 1 682 95 94 PHE HD1 H 6.89 0.01 1 683 95 94 PHE HD2 H 6.89 0.01 1 684 95 94 PHE HE1 H 7.06 0.01 1 685 95 94 PHE HE2 H 7.06 0.01 1 686 95 94 PHE HZ H 7.02 0.01 1 687 95 94 PHE N N 121.9 0.1 1 688 96 95 LYS H H 9.35 0.01 1 689 96 95 LYS HA H 3.82 0.01 1 690 96 95 LYS HB2 H 1.88 0.01 1 691 96 95 LYS HB3 H 1.98 0.01 1 692 96 95 LYS HG2 H 1.52 0.01 1 693 96 95 LYS HG3 H 1.62 0.01 1 694 96 95 LYS HD2 H 1.79 0.01 2 695 96 95 LYS HD3 H 1.70 0.01 2 696 96 95 LYS HE2 H 3.02 0.01 1 697 96 95 LYS HE3 H 3.02 0.01 1 698 96 95 LYS N N 120.0 0.1 9 699 97 96 ASN H H 8.48 0.01 1 700 97 96 ASN HA H 4.31 0.01 1 701 97 96 ASN HB2 H 2.89 0.01 1 702 97 96 ASN HB3 H 3.05 0.01 1 703 97 96 ASN HD21 H 6.81 0.01 1 704 97 96 ASN HD22 H 7.45 0.01 1 705 97 96 ASN N N 112.7 0.1 1 706 97 96 ASN ND2 N 112.4 0.1 1 707 98 97 ILE H H 8.47 0.01 1 708 98 97 ILE HA H 4.47 0.01 1 709 98 97 ILE HB H 1.45 0.01 1 710 98 97 ILE HG12 H 1.44 0.01 9 711 98 97 ILE HG13 H 1.44 0.01 9 712 98 97 ILE HG2 H 0.75 0.01 1 713 98 97 ILE HD1 H 0.81 0.01 9 714 98 97 ILE N N 122.6 0.1 9 715 99 98 LYS H H 8.15 0.01 1 716 99 98 LYS HA H 4.84 0.01 1 717 99 98 LYS HB2 H 1.86 0.01 2 718 99 98 LYS HB3 H 1.69 0.01 2 719 99 98 LYS HG2 H 1.36 0.01 2 720 99 98 LYS HG3 H 1.28 0.01 2 721 99 98 LYS HD2 H 1.60 0.01 1 722 99 98 LYS HD3 H 1.60 0.01 1 723 99 98 LYS HE2 H 2.81 0.01 1 724 99 98 LYS HE3 H 2.81 0.01 1 725 99 98 LYS N N 127.0 0.1 1 726 100 99 SER H H 9.03 0.01 1 727 100 99 SER HA H 5.34 0.01 1 728 100 99 SER HB2 H 3.22 0.01 1 729 100 99 SER HB3 H 3.70 0.01 1 730 100 99 SER N N 121.4 0.1 1 731 101 100 VAL H H 8.82 0.01 1 732 101 100 VAL HA H 4.81 0.01 1 733 101 100 VAL HB H 1.97 0.01 1 734 101 100 VAL HG1 H 0.86 0.01 1 735 101 100 VAL HG2 H 0.95 0.01 1 736 101 100 VAL N N 129.0 0.1 1 737 102 101 THR H H 9.54 0.01 1 738 102 101 THR HA H 5.05 0.01 1 739 102 101 THR HB H 3.76 0.01 1 740 102 101 THR HG2 H 1.05 0.01 1 741 102 101 THR N N 129.2 0.1 1 742 103 102 GLU H H 9.23 0.01 1 743 103 102 GLU HA H 5.42 0.01 1 744 103 102 GLU HB2 H 1.75 0.01 1 745 103 102 GLU HB3 H 2.02 0.01 1 746 103 102 GLU HG2 H 2.12 0.01 1 747 103 102 GLU HG3 H 2.12 0.01 1 748 103 102 GLU N N 126.3 0.1 1 749 104 103 LEU H H 8.64 0.01 1 750 104 103 LEU HA H 4.83 0.01 1 751 104 103 LEU HB2 H 0.69 0.01 1 752 104 103 LEU HB3 H 1.25 0.01 1 753 104 103 LEU HG H 1.10 0.01 1 754 104 103 LEU HD1 H 0.31 0.01 1 755 104 103 LEU HD2 H 0.61 0.01 1 756 104 103 LEU N N 128.6 0.1 1 757 105 104 ASN H H 9.07 0.01 1 758 105 104 ASN HA H 4.92 0.01 1 759 105 104 ASN HB2 H 2.60 0.01 1 760 105 104 ASN HB3 H 2.78 0.01 1 761 105 104 ASN HD21 H 7.59 0.01 1 762 105 104 ASN HD22 H 7.06 0.01 1 763 105 104 ASN N N 127.0 0.1 1 764 105 104 ASN ND2 N 112.8 0.1 1 765 106 105 GLY H H 8.98 0.01 1 766 106 105 GLY HA2 H 3.60 0.01 1 767 106 105 GLY HA3 H 4.04 0.01 1 768 106 105 GLY N N 115.4 0.1 1 769 107 106 ASP H H 8.92 0.01 1 770 107 106 ASP HA H 4.82 0.01 1 771 107 106 ASP HB2 H 2.79 0.01 2 772 107 106 ASP HB3 H 3.01 0.01 2 773 107 106 ASP N N 127.6 0.1 1 774 108 107 ILE H H 7.88 0.01 1 775 108 107 ILE HA H 5.13 0.01 1 776 108 107 ILE HB H 2.13 0.01 1 777 108 107 ILE HG12 H 1.45 0.01 1 778 108 107 ILE HG13 H 1.59 0.01 1 779 108 107 ILE HG2 H 0.92 0.01 1 780 108 107 ILE HD1 H 0.83 0.01 1 781 108 107 ILE N N 120.1 0.1 1 782 109 108 ILE H H 8.92 0.01 1 783 109 108 ILE HA H 5.13 0.01 1 784 109 108 ILE HB H 1.16 0.01 1 785 109 108 ILE HG12 H 1.19 0.01 1 786 109 108 ILE HG13 H 0.55 0.01 1 787 109 108 ILE HG2 H 0.45 0.01 1 788 109 108 ILE HD1 H 0.12 0.01 1 789 109 108 ILE N N 128.3 0.1 1 790 110 109 THR H H 8.98 0.01 1 791 110 109 THR HA H 5.19 0.01 1 792 110 109 THR HB H 4.03 0.01 1 793 110 109 THR HG2 H 1.10 0.01 1 794 110 109 THR N N 122.8 0.1 1 795 111 110 ASN H H 9.46 0.01 1 796 111 110 ASN HA H 5.61 0.01 1 797 111 110 ASN HB2 H 2.71 0.01 1 798 111 110 ASN HB3 H 2.14 0.01 1 799 111 110 ASN HD21 H 5.70 0.01 1 800 111 110 ASN HD22 H 7.02 0.01 1 801 111 110 ASN N N 127.7 0.1 1 802 111 110 ASN ND2 N 108.5 0.1 1 803 112 111 THR H H 9.33 0.01 1 804 112 111 THR HA H 4.84 0.01 1 805 112 111 THR HB H 3.88 0.01 1 806 112 111 THR HG2 H 0.98 0.01 1 807 112 111 THR N N 124.7 0.1 1 808 113 112 MET H H 9.27 0.01 1 809 113 112 MET HA H 5.64 0.01 1 810 113 112 MET HB2 H 1.56 0.01 1 811 113 112 MET HB3 H 1.82 0.01 1 812 113 112 MET HG2 H 2.33 0.01 1 813 113 112 MET HG3 H 2.43 0.01 1 814 113 112 MET HE H 2.10 0.01 1 815 113 112 MET N N 128.0 0.1 1 816 114 113 THR H H 9.04 0.01 1 817 114 113 THR HA H 5.38 0.01 1 818 114 113 THR HB H 4.00 0.01 1 819 114 113 THR HG2 H 1.17 0.01 1 820 114 113 THR N N 118.1 0.1 1 821 115 114 LEU H H 8.82 0.01 1 822 115 114 LEU HA H 4.73 0.01 1 823 115 114 LEU HB2 H 1.74 0.01 1 824 115 114 LEU HB3 H 1.37 0.01 1 825 115 114 LEU HG H 1.40 0.01 1 826 115 114 LEU HD1 H 0.67 0.01 1 827 115 114 LEU HD2 H 0.52 0.01 1 828 115 114 LEU N N 129.6 0.1 1 829 116 115 GLY H H 9.25 0.01 1 830 116 115 GLY HA2 H 3.64 0.01 1 831 116 115 GLY HA3 H 3.95 0.01 1 832 116 115 GLY N N 118.0 0.1 1 833 117 116 ASP H H 8.70 0.01 1 834 117 116 ASP HA H 4.62 0.01 1 835 117 116 ASP HB2 H 2.70 0.01 1 836 117 116 ASP HB3 H 2.77 0.01 1 837 117 116 ASP N N 126.6 0.1 1 838 118 117 ILE H H 8.46 0.01 1 839 118 117 ILE HA H 4.00 0.01 1 840 118 117 ILE HB H 2.29 0.01 1 841 118 117 ILE HG12 H 1.01 0.01 1 842 118 117 ILE HG13 H 1.01 0.01 1 843 118 117 ILE HG2 H 0.98 0.01 1 844 118 117 ILE HD1 H 0.80 0.01 1 845 118 117 ILE N N 122.7 0.1 1 846 119 118 VAL H H 8.39 0.01 1 847 119 118 VAL HA H 4.61 0.01 1 848 119 118 VAL HB H 2.02 0.01 1 849 119 118 VAL HG1 H 0.76 0.01 1 850 119 118 VAL HG2 H 0.89 0.01 1 851 119 118 VAL N N 127.6 0.1 1 852 120 119 PHE H H 9.51 0.01 1 853 120 119 PHE HA H 5.61 0.01 1 854 120 119 PHE HB2 H 2.73 0.01 1 855 120 119 PHE HB3 H 2.49 0.01 1 856 120 119 PHE HD1 H 6.79 0.01 1 857 120 119 PHE HD2 H 6.79 0.01 1 858 120 119 PHE HE1 H 7.17 0.01 1 859 120 119 PHE HE2 H 7.17 0.01 1 860 120 119 PHE HZ H 7.35 0.01 1 861 120 119 PHE N N 131.6 0.1 1 862 121 120 LYS H H 8.22 0.01 1 863 121 120 LYS HA H 5.30 0.01 1 864 121 120 LYS HB2 H 1.71 0.01 1 865 121 120 LYS HB3 H 1.50 0.01 1 866 121 120 LYS HG2 H 1.36 0.01 2 867 121 120 LYS HG3 H 1.16 0.01 2 868 121 120 LYS HD2 H 1.60 0.01 1 869 121 120 LYS HD3 H 1.60 0.01 1 870 121 120 LYS HE2 H 2.79 0.01 1 871 121 120 LYS HE3 H 2.79 0.01 1 872 121 120 LYS N N 131.0 0.1 1 873 122 121 ARG H H 8.92 0.01 1 874 122 121 ARG HA H 4.82 0.01 1 875 122 121 ARG HB2 H 1.91 0.01 1 876 122 121 ARG HB3 H 1.91 0.01 1 877 122 121 ARG HG2 H 1.25 0.01 1 878 122 121 ARG HG3 H 1.25 0.01 1 879 122 121 ARG HD2 H 3.36 0.01 1 880 122 121 ARG HD3 H 2.54 0.01 1 881 122 121 ARG HE H 10.29 0.01 1 882 122 121 ARG N N 125.6 0.1 1 883 122 121 ARG NE N 85.7 0.1 1 884 123 122 ILE H H 8.81 0.01 1 885 123 122 ILE HA H 4.89 0.01 1 886 123 122 ILE HB H 1.85 0.01 1 887 123 122 ILE HG12 H 1.11 0.01 1 888 123 122 ILE HG13 H 1.11 0.01 1 889 123 122 ILE HG2 H 0.87 0.01 1 890 123 122 ILE HD1 H 0.80 0.01 1 891 123 122 ILE N N 124.8 0.1 1 892 124 123 SER H H 9.30 0.01 1 893 124 123 SER HA H 5.39 0.01 1 894 124 123 SER HB2 H 3.51 0.01 1 895 124 123 SER HB3 H 3.48 0.01 1 896 124 123 SER N N 123.4 0.1 1 897 125 124 LYS H H 8.58 0.01 1 898 125 124 LYS HA H 5.58 0.01 1 899 125 124 LYS HB2 H 1.85 0.01 2 900 125 124 LYS HB3 H 1.58 0.01 2 901 125 124 LYS HG2 H 1.67 0.01 1 902 125 124 LYS HG3 H 1.39 0.01 1 903 125 124 LYS HD2 H 1.63 0.01 1 904 125 124 LYS HD3 H 1.63 0.01 1 905 125 124 LYS HE2 H 3.02 0.01 1 906 125 124 LYS HE3 H 3.02 0.01 1 907 125 124 LYS N N 122.9 0.1 1 908 126 125 ARG H H 9.20 0.01 1 909 126 125 ARG HA H 4.22 0.01 1 910 126 125 ARG HB2 H 1.72 0.01 2 911 126 125 ARG HB3 H 1.66 0.01 2 912 126 125 ARG HG2 H 1.59 0.01 2 913 126 125 ARG HG3 H 1.30 0.01 2 914 126 125 ARG HD2 H 3.13 0.01 1 915 126 125 ARG HD3 H 3.37 0.01 1 916 126 125 ARG HE H 7.32 0.01 1 917 126 125 ARG N N 129.3 0.1 1 918 126 125 ARG NE N 82.0 0.1 1 919 127 126 ILE H H 8.51 0.01 1 920 127 126 ILE HA H 4.15 0.01 1 921 127 126 ILE HB H 1.83 0.01 1 922 127 126 ILE HG12 H 1.36 0.01 1 923 127 126 ILE HG13 H 1.36 0.01 1 924 127 126 ILE HG2 H 0.95 0.01 1 925 127 126 ILE HD1 H 0.85 0.01 1 926 127 126 ILE N N 130.3 0.1 1 stop_ save_