data_16493 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H chemical shift assignments for acidic fibrobast growth factor bound to inositol hexasulfate ; _BMRB_accession_number 16493 _BMRB_flat_file_name bmr16493.str _Entry_type original _Submission_date 2009-09-14 _Accession_date 2009-09-14 _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 Pineda-Lucena Antonio . . 2 Jimenez 'M. Angeles' . . 3 Nieto Jose L. . 4 Santoro Jorge . . 5 Rico Manuel . . 6 Gimenez-Gallego Guillermo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 751 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-06 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16494 aFGF stop_ _Original_release_date 2009-09-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H-NMR assignment and solution structure of human acidic fibroblast growth factor activated by inositol hexasulfate ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7521397 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pineda-Lucena Antonio . . 2 Jimenez 'M. Angeles' . . 3 Nieto Jose L. . 4 Santoro Jorge . . 5 Rico Manuel . . 6 Gimenez-Gallego Guillermo . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 242 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 98 _Year 1994 _Details . loop_ _Keyword 'acidic fibroblast growth factor' heparin stop_ save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Three-dimensional structure of acidic fibroblast growth factor in solution: effects of binding to a heparin functional analog. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8950275 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pineda-Lucena Antonio . . 2 Jimenez 'M. Angeles' . . 3 Lozano Rosa M. . 4 Nieto Jose L. . 5 Santoro Jorge . . 6 Rico Manuel . . 7 Gimenez-Gallego Guillermo . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 264 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 162 _Page_last 178 _Year 1996 _Details . loop_ _Keyword 'FGF activation' 'acidic fibroblast growth factor' 'heparin functional analog' 'mitogenic activity regulation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'aFGF/MIHS complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'acidic fibroblast growth factor' $aFGF 'inositol hexasulfate' $IHS stop_ _System_molecular_weight 15000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'acidic fibroblast growth factor bound to inositol hexasulfate' save_ ######################## # Monomeric polymers # ######################## save_aFGF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aFGF _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Growth Factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; KKPKLLYCSNGGHFLRILPD GTVDGTRDRSDQHIQLQLSA ESVGEVYIKSTETGQYLAMD TDGLLYGSQTPNEECLFLER LEENHYNTYISKKHAEKNWF VGLKKNGSCKRGPRTHYGQK AILFLPLPVSSD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 LYS 2 24 LYS 3 25 PRO 4 26 LYS 5 27 LEU 6 28 LEU 7 29 TYR 8 30 CYS 9 31 SER 10 32 ASN 11 33 GLY 12 34 GLY 13 35 HIS 14 36 PHE 15 37 LEU 16 38 ARG 17 39 ILE 18 40 LEU 19 41 PRO 20 42 ASP 21 43 GLY 22 44 THR 23 45 VAL 24 46 ASP 25 47 GLY 26 48 THR 27 49 ARG 28 50 ASP 29 51 ARG 30 52 SER 31 53 ASP 32 54 GLN 33 55 HIS 34 56 ILE 35 57 GLN 36 58 LEU 37 59 GLN 38 60 LEU 39 61 SER 40 62 ALA 41 63 GLU 42 64 SER 43 65 VAL 44 66 GLY 45 67 GLU 46 68 VAL 47 69 TYR 48 70 ILE 49 71 LYS 50 72 SER 51 73 THR 52 74 GLU 53 75 THR 54 76 GLY 55 77 GLN 56 78 TYR 57 79 LEU 58 80 ALA 59 81 MET 60 82 ASP 61 83 THR 62 84 ASP 63 85 GLY 64 86 LEU 65 87 LEU 66 88 TYR 67 89 GLY 68 90 SER 69 91 GLN 70 92 THR 71 93 PRO 72 94 ASN 73 95 GLU 74 96 GLU 75 97 CYS 76 98 LEU 77 99 PHE 78 100 LEU 79 101 GLU 80 102 ARG 81 103 LEU 82 104 GLU 83 105 GLU 84 106 ASN 85 107 HIS 86 108 TYR 87 109 ASN 88 110 THR 89 111 TYR 90 112 ILE 91 113 SER 92 114 LYS 93 115 LYS 94 116 HIS 95 117 ALA 96 118 GLU 97 119 LYS 98 120 ASN 99 121 TRP 100 122 PHE 101 123 VAL 102 124 GLY 103 125 LEU 104 126 LYS 105 127 LYS 106 128 ASN 107 129 GLY 108 130 SER 109 131 CYS 110 132 LYS 111 133 ARG 112 134 GLY 113 135 PRO 114 136 ARG 115 137 THR 116 138 HIS 117 139 TYR 118 140 GLY 119 141 GLN 120 142 LYS 121 143 ALA 122 144 ILE 123 145 LEU 124 146 PHE 125 147 LEU 126 148 PRO 127 149 LEU 128 150 PRO 129 151 VAL 130 152 SER 131 153 SER 132 154 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_IHS _Saveframe_category ligand _Mol_type non-polymer _Name_common "IHS (D-MYO-INOSITOL-HEXASULPHATE)" _BMRB_code . _PDB_code IHS _Molecular_mass 660.535 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:41:18 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? S1 S1 S . 0 . ? O4 O4 O . 0 . ? O3 O3 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? O12 O12 O . 0 . ? S2 S2 S . 0 . ? O32 O32 O . 0 . ? O22 O22 O . 0 . ? O42 O42 O . 0 . ? C3 C3 C . 0 . ? O13 O13 O . 0 . ? S3 S3 S . 0 . ? O33 O33 O . 0 . ? O23 O23 O . 0 . ? O43 O43 O . 0 . ? C4 C4 C . 0 . ? O14 O14 O . 0 . ? S4 S4 S . 0 . ? O34 O34 O . 0 . ? O24 O24 O . 0 . ? O44 O44 O . 0 . ? C5 C5 C . 0 . ? O15 O15 O . 0 . ? S5 S5 S . 0 . ? O35 O35 O . 0 . ? O25 O25 O . 0 . ? O45 O45 O . 0 . ? C6 C6 C . 0 . ? O16 O16 O . 0 . ? S6 S6 S . 0 . ? O36 O36 O . 0 . ? O26 O26 O . 0 . ? O46 O46 O . 0 . ? HC1 HC1 H . 0 . ? HO4 HO4 H . 0 . ? HC2 HC2 H . 0 . ? HO42 HO42 H . 0 . ? HC3 HC3 H . 0 . ? HO43 HO43 H . 0 . ? HC4 HC4 H . 0 . ? HO44 HO44 H . 0 . ? HC5 HC5 H . 0 . ? HO45 HO45 H . 0 . ? HC6 HC6 H . 0 . ? HO46 HO46 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O1 ? ? SING C1 C2 ? ? SING C1 C6 ? ? SING C1 HC1 ? ? SING O1 S1 ? ? SING S1 O4 ? ? DOUB S1 O3 ? ? DOUB S1 O2 ? ? SING O4 HO4 ? ? SING C2 O12 ? ? SING C2 C3 ? ? SING C2 HC2 ? ? SING O12 S2 ? ? DOUB S2 O32 ? ? DOUB S2 O22 ? ? SING S2 O42 ? ? SING O42 HO42 ? ? SING C3 O13 ? ? SING C3 C4 ? ? SING C3 HC3 ? ? SING O13 S3 ? ? DOUB S3 O33 ? ? DOUB S3 O23 ? ? SING S3 O43 ? ? SING O43 HO43 ? ? SING C4 O14 ? ? SING C4 C5 ? ? SING C4 HC4 ? ? SING O14 S4 ? ? DOUB S4 O34 ? ? DOUB S4 O24 ? ? SING S4 O44 ? ? SING O44 HO44 ? ? SING C5 O15 ? ? SING C5 C6 ? ? SING C5 HC5 ? ? SING O15 S5 ? ? DOUB S5 O35 ? ? DOUB S5 O25 ? ? SING S5 O45 ? ? SING O45 HO45 ? ? SING C6 O16 ? ? SING C6 HC6 ? ? SING O16 S6 ? ? DOUB S6 O36 ? ? DOUB S6 O26 ? ? SING S6 O46 ? ? SING O46 HO46 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $aFGF 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 $aFGF 'recombinant technology' . Escherichia coli . pMG47 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 $aFGF . mM 1 2 'natural abundance' $IHS . mM 1 2 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' TSP . mM 0.1 0.2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 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 $aFGF . mM 1 2 'natural abundance' $IHS . mM 1 2 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' TSP . mM 0.1 0.2 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 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_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6 . pH pressure 1 . atm temperature 308 . 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'acidic fibroblast growth factor' _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 23 1 LYS HA H 4.26 0.01 1 2 23 1 LYS HB2 H 2.05 0.01 2 3 23 1 LYS HB3 H 1.96 0.01 2 4 23 1 LYS HD2 H 1.85 0.01 2 5 23 1 LYS HD3 H 1.85 0.01 2 6 23 1 LYS HE2 H 3.14 0.01 2 7 23 1 LYS HE3 H 3.14 0.01 2 8 23 1 LYS HG2 H 1.65 0.01 2 9 23 1 LYS HG3 H 1.65 0.01 2 10 24 2 LYS HA H 4.69 0.01 1 11 24 2 LYS HB2 H 1.83 0.01 2 12 24 2 LYS HB3 H 1.83 0.01 2 13 25 3 PRO HA H 4.29 0.01 1 14 25 3 PRO HB2 H 2.18 0.01 2 15 25 3 PRO HB3 H 2.18 0.01 2 16 25 3 PRO HD2 H 3.88 0.01 2 17 25 3 PRO HD3 H 3.66 0.01 2 18 26 4 LYS H H 9.36 0.01 1 19 26 4 LYS HA H 5.01 0.01 1 20 26 4 LYS HB2 H 1.82 0.01 2 21 26 4 LYS HB3 H 1.48 0.01 2 22 26 4 LYS HD2 H 1.82 0.01 2 23 26 4 LYS HD3 H 1.82 0.01 2 24 26 4 LYS HE2 H 3.24 0.01 2 25 26 4 LYS HE3 H 3.22 0.01 2 26 26 4 LYS HG2 H 1.48 0.01 2 27 26 4 LYS HG3 H 1.48 0.01 2 28 26 4 LYS HZ H 6.90 0.01 1 29 27 5 LEU H H 9.09 0.01 1 30 27 5 LEU HA H 4.92 0.01 1 31 27 5 LEU HB2 H 1.78 0.01 2 32 27 5 LEU HB3 H 1.62 0.01 2 33 27 5 LEU HD1 H 0.60 0.01 2 34 27 5 LEU HD2 H 0.50 0.01 2 35 27 5 LEU HG H 1.52 0.01 1 36 28 6 LEU H H 10.42 0.01 1 37 28 6 LEU HA H 4.99 0.01 1 38 28 6 LEU HB2 H 1.69 0.01 2 39 28 6 LEU HB3 H 1.30 0.01 2 40 28 6 LEU HD1 H 0.67 0.01 2 41 28 6 LEU HD2 H 0.42 0.01 2 42 28 6 LEU HG H 1.46 0.01 1 43 29 7 TYR H H 8.66 0.01 1 44 29 7 TYR HA H 4.57 0.01 1 45 29 7 TYR HB2 H 3.42 0.01 2 46 29 7 TYR HB3 H 2.94 0.01 2 47 29 7 TYR HD1 H 6.44 0.01 3 48 29 7 TYR HD2 H 6.44 0.01 3 49 29 7 TYR HE1 H 6.50 0.01 3 50 29 7 TYR HE2 H 6.50 0.01 3 51 30 8 CYS H H 9.32 0.01 1 52 30 8 CYS HA H 4.21 0.01 1 53 30 8 CYS HB2 H 2.60 0.01 2 54 30 8 CYS HB3 H 2.52 0.01 2 55 31 9 SER H H 8.33 0.01 1 56 31 9 SER HA H 3.92 0.01 1 57 31 9 SER HB2 H 3.88 0.01 2 58 31 9 SER HB3 H 3.88 0.01 2 59 32 10 ASN H H 7.52 0.01 1 60 32 10 ASN HA H 4.40 0.01 1 61 32 10 ASN HB2 H 2.85 0.01 2 62 32 10 ASN HB3 H 2.85 0.01 2 63 33 11 GLY H H 8.46 0.01 1 64 33 11 GLY HA2 H 4.65 0.01 2 65 33 11 GLY HA3 H 3.94 0.01 2 66 34 12 GLY H H 7.21 0.01 1 67 34 12 GLY HA2 H 3.57 0.01 2 68 34 12 GLY HA3 H 3.18 0.01 2 69 35 13 HIS H H 6.39 0.01 1 70 35 13 HIS HA H 4.07 0.01 1 71 35 13 HIS HB2 H 2.63 0.01 2 72 35 13 HIS HB3 H 2.48 0.01 2 73 35 13 HIS HD1 H 6.47 0.01 1 74 35 13 HIS HE2 H 7.68 0.01 1 75 36 14 PHE H H 9.39 0.01 1 76 36 14 PHE HA H 5.42 0.01 1 77 36 14 PHE HB2 H 3.56 0.01 2 78 36 14 PHE HB3 H 2.93 0.01 2 79 36 14 PHE HD1 H 7.28 0.01 3 80 36 14 PHE HD2 H 7.28 0.01 3 81 36 14 PHE HE1 H 7.20 0.01 3 82 36 14 PHE HE2 H 7.20 0.01 3 83 37 15 LEU H H 8.54 0.01 1 84 37 15 LEU HA H 4.34 0.01 1 85 37 15 LEU HB2 H 1.89 0.01 2 86 37 15 LEU HB3 H 1.35 0.01 2 87 37 15 LEU HD1 H 0.67 0.01 2 88 37 15 LEU HD2 H 0.42 0.01 2 89 37 15 LEU HG H 1.46 0.01 1 90 38 16 ARG H H 9.46 0.01 1 91 38 16 ARG HA H 4.70 0.01 1 92 38 16 ARG HB2 H 2.58 0.01 2 93 38 16 ARG HB3 H 2.58 0.01 2 94 38 16 ARG HD2 H 3.36 0.01 2 95 38 16 ARG HD3 H 2.75 0.01 2 96 38 16 ARG HE H 9.80 0.01 1 97 38 16 ARG HG2 H 1.35 0.01 2 98 38 16 ARG HG3 H 1.24 0.01 2 99 39 17 ILE H H 7.10 0.01 1 100 39 17 ILE HA H 4.55 0.01 1 101 39 17 ILE HB H 1.66 0.01 1 102 39 17 ILE HG2 H 0.60 0.01 1 103 40 18 LEU H H 9.04 0.01 1 104 40 18 LEU HA H 4.17 0.01 1 105 40 18 LEU HB2 H 2.02 0.01 2 106 40 18 LEU HB3 H 1.37 0.01 2 107 40 18 LEU HD1 H 0.80 0.01 2 108 40 18 LEU HD2 H 0.66 0.01 2 109 41 19 PRO HA H 4.31 0.01 1 110 41 19 PRO HB2 H 2.33 0.01 2 111 41 19 PRO HB3 H 1.96 0.01 2 112 41 19 PRO HD2 H 3.49 0.01 2 113 41 19 PRO HD3 H 2.48 0.01 2 114 41 19 PRO HG2 H 1.76 0.01 2 115 41 19 PRO HG3 H 1.76 0.01 2 116 42 20 ASP H H 7.51 0.01 1 117 42 20 ASP HA H 4.51 0.01 1 118 42 20 ASP HB2 H 3.09 0.01 2 119 42 20 ASP HB3 H 2.58 0.01 2 120 43 21 GLY H H 8.50 0.01 1 121 44 22 THR H H 8.00 0.01 1 122 44 22 THR HA H 4.46 0.01 1 123 44 22 THR HB H 4.20 0.01 1 124 44 22 THR HG2 H 1.17 0.01 1 125 45 23 VAL H H 7.97 0.01 1 126 45 23 VAL HA H 5.06 0.01 1 127 45 23 VAL HB H 1.60 0.01 1 128 45 23 VAL HG1 H 0.88 0.01 2 129 45 23 VAL HG2 H 0.77 0.01 2 130 46 24 ASP H H 9.06 0.01 1 131 46 24 ASP HA H 4.30 0.01 1 132 46 24 ASP HB2 H 3.01 0.01 2 133 46 24 ASP HB3 H 2.72 0.01 2 134 47 25 GLY H H 8.00 0.01 1 135 47 25 GLY HA2 H 5.52 0.01 2 136 47 25 GLY HA3 H 3.03 0.01 2 137 48 26 THR H H 8.64 0.01 1 138 48 26 THR HA H 5.18 0.01 1 139 48 26 THR HB H 3.98 0.01 1 140 48 26 THR HG2 H 1.35 0.01 1 141 49 27 ARG H H 9.06 0.01 1 142 49 27 ARG HA H 4.66 0.01 1 143 49 27 ARG HB2 H 2.18 0.01 2 144 49 27 ARG HB3 H 1.74 0.01 2 145 50 28 ASP H H 8.46 0.01 1 146 50 28 ASP HA H 4.65 0.01 1 147 50 28 ASP HB2 H 3.22 0.01 2 148 50 28 ASP HB3 H 2.64 0.01 2 149 51 29 ARG H H 8.44 0.01 1 150 51 29 ARG HA H 3.59 0.01 1 151 51 29 ARG HB2 H 1.77 0.01 2 152 51 29 ARG HB3 H 1.72 0.01 2 153 51 29 ARG HD2 H 3.12 0.01 2 154 51 29 ARG HD3 H 3.12 0.01 2 155 51 29 ARG HE H 7.06 0.01 1 156 51 29 ARG HG2 H 1.32 0.01 2 157 51 29 ARG HG3 H 1.32 0.01 2 158 52 30 SER H H 8.49 0.01 1 159 52 30 SER HA H 4.38 0.01 1 160 52 30 SER HB2 H 4.01 0.01 2 161 52 30 SER HB3 H 3.84 0.01 2 162 53 31 ASP H H 7.20 0.01 1 163 53 31 ASP HA H 4.27 0.01 1 164 53 31 ASP HB2 H 2.78 0.01 2 165 53 31 ASP HB3 H 2.70 0.01 2 166 54 32 GLN H H 8.92 0.01 1 167 54 32 GLN HA H 4.03 0.01 1 168 54 32 GLN HB2 H 1.78 0.01 2 169 54 32 GLN HB3 H 1.48 0.01 2 170 54 32 GLN HG2 H 2.08 0.01 2 171 54 32 GLN HG3 H 2.08 0.01 2 172 55 33 HIS H H 9.78 0.01 1 173 55 33 HIS HA H 4.84 0.01 1 174 55 33 HIS HB2 H 3.92 0.01 2 175 55 33 HIS HB3 H 3.01 0.01 2 176 55 33 HIS HD1 H 7.19 0.01 1 177 55 33 HIS HE2 H 8.16 0.01 1 178 56 34 ILE H H 6.81 0.01 1 179 56 34 ILE HA H 5.11 0.01 1 180 56 34 ILE HB H 2.42 0.01 1 181 56 34 ILE HD1 H 0.59 0.01 1 182 56 34 ILE HG12 H 1.53 0.01 2 183 56 34 ILE HG2 H 0.82 0.01 1 184 57 35 GLN H H 7.16 0.01 1 185 57 35 GLN HA H 4.25 0.01 1 186 58 36 LEU H H 9.28 0.01 1 187 58 36 LEU HA H 5.32 0.01 1 188 58 36 LEU HB2 H 1.60 0.01 2 189 58 36 LEU HB3 H 1.02 0.01 2 190 58 36 LEU HD1 H 0.72 0.01 2 191 58 36 LEU HD2 H 0.59 0.01 2 192 58 36 LEU HG H 1.93 0.01 1 193 59 37 GLN H H 9.64 0.01 1 194 59 37 GLN HA H 4.64 0.01 1 195 59 37 GLN HB2 H 1.90 0.01 2 196 59 37 GLN HB3 H 1.74 0.01 2 197 59 37 GLN HG2 H 2.14 0.01 2 198 59 37 GLN HG3 H 2.14 0.01 2 199 60 38 LEU H H 8.84 0.01 1 200 60 38 LEU HA H 5.44 0.01 1 201 60 38 LEU HB2 H 1.68 0.01 2 202 60 38 LEU HB3 H 1.58 0.01 2 203 60 38 LEU HD1 H 0.87 0.01 2 204 60 38 LEU HD2 H 0.80 0.01 2 205 60 38 LEU HG H 1.68 0.01 1 206 61 39 SER H H 8.84 0.01 1 207 61 39 SER HA H 4.78 0.01 1 208 61 39 SER HB2 H 3.94 0.01 2 209 61 39 SER HB3 H 3.86 0.01 2 210 62 40 ALA H H 8.70 0.01 1 211 62 40 ALA HA H 5.09 0.01 1 212 62 40 ALA HB H 1.44 0.01 1 213 63 41 GLU H H 8.60 0.01 1 214 63 41 GLU HA H 4.45 0.01 1 215 63 41 GLU HB2 H 2.00 0.01 2 216 63 41 GLU HB3 H 1.80 0.01 2 217 63 41 GLU HG2 H 2.22 0.01 2 218 63 41 GLU HG3 H 2.07 0.01 2 219 64 42 SER H H 8.16 0.01 1 220 64 42 SER HA H 4.52 0.01 1 221 64 42 SER HB2 H 3.81 0.01 2 222 64 42 SER HB3 H 3.70 0.01 2 223 65 43 VAL H H 8.20 0.01 1 224 65 43 VAL HA H 3.84 0.01 1 225 65 43 VAL HB H 2.04 0.01 1 226 65 43 VAL HG1 H 1.08 0.01 2 227 65 43 VAL HG2 H 0.99 0.01 2 228 66 44 GLY H H 8.92 0.01 1 229 66 44 GLY HA2 H 4.30 0.01 2 230 66 44 GLY HA3 H 3.98 0.01 2 231 67 45 GLU H H 8.14 0.01 1 232 67 45 GLU HA H 5.44 0.01 1 233 67 45 GLU HB2 H 1.87 0.01 2 234 67 45 GLU HB3 H 1.80 0.01 2 235 67 45 GLU HG2 H 2.11 0.01 2 236 67 45 GLU HG3 H 2.00 0.01 2 237 68 46 VAL H H 9.67 0.01 1 238 68 46 VAL HA H 5.50 0.01 1 239 68 46 VAL HB H 2.27 0.01 1 240 68 46 VAL HG1 H 0.98 0.01 2 241 68 46 VAL HG2 H 0.91 0.01 2 242 69 47 TYR H H 8.53 0.01 1 243 69 47 TYR HA H 5.31 0.01 1 244 69 47 TYR HB2 H 3.28 0.01 2 245 69 47 TYR HB3 H 3.02 0.01 2 246 69 47 TYR HD1 H 7.20 0.01 3 247 69 47 TYR HD2 H 7.20 0.01 3 248 69 47 TYR HE1 H 6.58 0.01 3 249 69 47 TYR HE2 H 6.58 0.01 3 250 70 48 ILE H H 10.64 0.01 1 251 70 48 ILE HA H 4.38 0.01 1 252 70 48 ILE HB H 1.60 0.01 1 253 70 48 ILE HD1 H -0.22 0.01 1 254 70 48 ILE HG12 H 1.38 0.01 2 255 70 48 ILE HG13 H 0.52 0.01 2 256 70 48 ILE HG2 H 0.48 0.01 1 257 71 49 LYS H H 8.62 0.01 1 258 71 49 LYS HA H 4.99 0.01 1 259 71 49 LYS HB2 H 1.30 0.01 2 260 71 49 LYS HB3 H 1.12 0.01 2 261 71 49 LYS HD2 H 1.20 0.01 2 262 71 49 LYS HD3 H 1.20 0.01 2 263 71 49 LYS HE2 H 2.63 0.01 2 264 71 49 LYS HE3 H 2.50 0.01 2 265 71 49 LYS HG2 H 0.67 0.01 2 266 71 49 LYS HG3 H 0.32 0.01 2 267 72 50 SER H H 9.03 0.01 1 268 72 50 SER HA H 4.67 0.01 1 269 72 50 SER HB2 H 3.88 0.01 2 270 72 50 SER HB3 H 3.11 0.01 2 271 73 51 THR H H 8.50 0.01 1 272 73 51 THR HA H 3.99 0.01 1 273 73 51 THR HB H 4.17 0.01 1 274 73 51 THR HG2 H 1.17 0.01 1 275 74 52 GLU H H 8.49 0.01 1 276 74 52 GLU HA H 4.29 0.01 1 277 74 52 GLU HB2 H 1.81 0.01 2 278 74 52 GLU HB3 H 1.81 0.01 2 279 74 52 GLU HG2 H 2.18 0.01 2 280 74 52 GLU HG3 H 2.18 0.01 2 281 75 53 THR H H 7.82 0.01 1 282 75 53 THR HA H 4.68 0.01 1 283 75 53 THR HB H 4.53 0.01 1 284 75 53 THR HG2 H 1.28 0.01 1 285 76 54 GLY H H 7.77 0.01 1 286 76 54 GLY HA2 H 4.14 0.01 2 287 76 54 GLY HA3 H 3.60 0.01 2 288 77 55 GLN H H 7.30 0.01 1 289 77 55 GLN HA H 4.30 0.01 1 290 77 55 GLN HB2 H 1.55 0.01 2 291 77 55 GLN HB3 H 1.55 0.01 2 292 78 56 TYR H H 9.38 0.01 1 293 78 56 TYR HA H 4.80 0.01 1 294 78 56 TYR HB3 H 2.82 0.01 2 295 78 56 TYR HD1 H 7.10 0.01 3 296 78 56 TYR HD2 H 7.10 0.01 3 297 78 56 TYR HE1 H 6.50 0.01 3 298 78 56 TYR HE2 H 6.50 0.01 3 299 79 57 LEU H H 9.24 0.01 1 300 79 57 LEU HA H 4.13 0.01 1 301 79 57 LEU HB2 H 1.96 0.01 2 302 79 57 LEU HB3 H 1.03 0.01 2 303 79 57 LEU HD2 H 0.19 0.01 2 304 79 57 LEU HG H 1.64 0.01 1 305 80 58 ALA H H 8.76 0.01 1 306 80 58 ALA HA H 5.12 0.01 1 307 80 58 ALA HB H 0.61 0.01 1 308 81 59 MET H H 7.62 0.01 1 309 81 59 MET HA H 5.52 0.01 1 310 81 59 MET HB2 H 2.48 0.01 2 311 81 59 MET HB3 H 2.40 0.01 2 312 81 59 MET HG2 H 2.63 0.01 2 313 81 59 MET HG3 H 2.20 0.01 2 314 82 60 ASP H H 9.27 0.01 1 315 82 60 ASP HA H 5.05 0.01 1 316 82 60 ASP HB2 H 3.57 0.01 2 317 82 60 ASP HB3 H 2.86 0.01 2 318 83 61 THR H H 8.07 0.01 1 319 83 61 THR HA H 4.14 0.01 1 320 83 61 THR HB H 4.50 0.01 1 321 83 61 THR HG2 H 1.45 0.01 1 322 84 62 ASP H H 8.46 0.01 1 323 84 62 ASP HA H 4.96 0.01 1 324 84 62 ASP HB2 H 2.74 0.01 2 325 84 62 ASP HB3 H 2.74 0.01 2 326 85 63 GLY H H 8.35 0.01 1 327 85 63 GLY HA2 H 3.63 0.01 2 328 85 63 GLY HA3 H 3.32 0.01 2 329 86 64 LEU H H 8.75 0.01 1 330 86 64 LEU HA H 4.53 0.01 1 331 86 64 LEU HB2 H 2.06 0.01 2 332 86 64 LEU HB3 H 1.53 0.01 2 333 86 64 LEU HD1 H 1.00 0.01 2 334 86 64 LEU HD2 H 0.91 0.01 2 335 86 64 LEU HG H 1.74 0.01 1 336 87 65 LEU H H 7.58 0.01 1 337 87 65 LEU HA H 5.72 0.01 1 338 87 65 LEU HB2 H 1.96 0.01 2 339 87 65 LEU HB3 H 1.44 0.01 2 340 87 65 LEU HD1 H 1.11 0.01 2 341 87 65 LEU HD2 H 1.02 0.01 2 342 87 65 LEU HG H 2.22 0.01 1 343 88 66 TYR H H 9.34 0.01 1 344 88 66 TYR HA H 5.01 0.01 1 345 88 66 TYR HB2 H 3.09 0.01 2 346 88 66 TYR HB3 H 3.09 0.01 2 347 88 66 TYR HD1 H 7.14 0.01 3 348 88 66 TYR HD2 H 7.14 0.01 3 349 88 66 TYR HE1 H 6.57 0.01 3 350 88 66 TYR HE2 H 6.57 0.01 3 351 89 67 GLY H H 8.44 0.01 1 352 89 67 GLY HA2 H 4.68 0.01 2 353 90 68 SER H H 9.72 0.01 1 354 90 68 SER HA H 4.97 0.01 1 355 90 68 SER HB2 H 3.90 0.01 2 356 90 68 SER HB3 H 3.54 0.01 2 357 91 69 GLN H H 9.45 0.01 1 358 91 69 GLN HA H 4.27 0.01 1 359 91 69 GLN HB2 H 2.32 0.01 2 360 91 69 GLN HB3 H 2.20 0.01 2 361 91 69 GLN HE21 H 7.61 0.01 2 362 91 69 GLN HE22 H 6.97 0.01 2 363 91 69 GLN HG2 H 2.64 0.01 2 364 91 69 GLN HG3 H 2.54 0.01 2 365 92 70 THR H H 7.64 0.01 1 366 92 70 THR HA H 4.84 0.01 1 367 92 70 THR HB H 4.10 0.01 1 368 92 70 THR HG2 H 1.20 0.01 1 369 93 71 PRO HA H 4.14 0.01 1 370 93 71 PRO HB2 H 0.32 0.01 2 371 93 71 PRO HB3 H 1.84 0.01 2 372 93 71 PRO HD2 H 3.64 0.01 2 373 93 71 PRO HD3 H 3.43 0.01 2 374 93 71 PRO HG2 H 1.84 0.01 2 375 93 71 PRO HG3 H 1.46 0.01 2 376 94 72 ASN H H 7.44 0.01 1 377 94 72 ASN HA H 4.75 0.01 1 378 94 72 ASN HB2 H 3.18 0.01 2 379 94 72 ASN HB3 H 2.97 0.01 2 380 95 73 GLU H H 9.02 0.01 1 381 95 73 GLU HA H 4.14 0.01 1 382 95 73 GLU HB2 H 2.28 0.01 2 383 95 73 GLU HB3 H 2.12 0.01 2 384 95 73 GLU HG2 H 2.36 0.01 2 385 95 73 GLU HG3 H 2.36 0.01 2 386 96 74 GLU H H 8.71 0.01 1 387 96 74 GLU HA H 4.20 0.01 1 388 96 74 GLU HB2 H 2.53 0.01 2 389 96 74 GLU HB3 H 2.46 0.01 2 390 96 74 GLU HG2 H 2.63 0.01 2 391 96 74 GLU HG3 H 2.28 0.01 2 392 97 75 CYS H H 7.84 0.01 1 393 97 75 CYS HA H 5.43 0.01 1 394 97 75 CYS HB2 H 3.70 0.01 2 395 97 75 CYS HB3 H 3.31 0.01 2 396 98 76 LEU H H 6.36 0.01 1 397 98 76 LEU HA H 4.56 0.01 1 398 98 76 LEU HB2 H 1.42 0.01 2 399 98 76 LEU HB3 H 1.15 0.01 2 400 98 76 LEU HD1 H 0.63 0.01 2 401 98 76 LEU HD2 H 0.39 0.01 2 402 98 76 LEU HG H 1.27 0.01 1 403 99 77 PHE H H 9.17 0.01 1 404 99 77 PHE HA H 5.14 0.01 1 405 99 77 PHE HB2 H 2.94 0.01 2 406 99 77 PHE HB3 H 2.80 0.01 2 407 99 77 PHE HD1 H 7.05 0.01 3 408 99 77 PHE HD2 H 7.05 0.01 3 409 99 77 PHE HE1 H 7.15 0.01 3 410 99 77 PHE HE2 H 7.15 0.01 3 411 99 77 PHE HZ H 6.80 0.01 1 412 100 78 LEU H H 10.08 0.01 1 413 100 78 LEU HA H 5.19 0.01 1 414 100 78 LEU HB2 H 1.90 0.01 2 415 100 78 LEU HB3 H 1.90 0.01 2 416 100 78 LEU HD1 H 0.86 0.01 2 417 100 78 LEU HD2 H 0.86 0.01 2 418 100 78 LEU HG H 1.52 0.01 1 419 101 79 GLU H H 8.30 0.01 1 420 101 79 GLU HA H 4.81 0.01 1 421 101 79 GLU HB2 H 2.02 0.01 2 422 101 79 GLU HB3 H 1.78 0.01 2 423 101 79 GLU HG2 H 1.88 0.01 2 424 101 79 GLU HG3 H 1.88 0.01 2 425 102 80 ARG H H 8.94 0.01 1 426 102 80 ARG HA H 4.70 0.01 1 427 102 80 ARG HB2 H 1.88 0.01 2 428 102 80 ARG HB3 H 1.82 0.01 2 429 102 80 ARG HD2 H 3.22 0.01 2 430 102 80 ARG HD3 H 3.22 0.01 2 431 102 80 ARG HE H 7.52 0.01 1 432 102 80 ARG HG2 H 1.55 0.01 2 433 102 80 ARG HG3 H 1.48 0.01 2 434 103 81 LEU H H 8.45 0.01 1 435 103 81 LEU HA H 4.83 0.01 1 436 103 81 LEU HB2 H 1.74 0.01 2 437 103 81 LEU HB3 H 1.53 0.01 2 438 103 81 LEU HD1 H 0.87 0.01 2 439 103 81 LEU HD2 H 0.87 0.01 2 440 103 81 LEU HG H 1.65 0.01 1 441 104 82 GLU H H 9.16 0.01 1 442 104 82 GLU HA H 4.75 0.01 1 443 104 82 GLU HB2 H 2.29 0.01 2 444 104 82 GLU HB3 H 2.00 0.01 2 445 104 82 GLU HG2 H 2.36 0.01 2 446 104 82 GLU HG3 H 2.36 0.01 2 447 105 83 GLU H H 8.80 0.01 1 448 105 83 GLU HA H 4.13 0.01 1 449 105 83 GLU HB2 H 2.11 0.01 2 450 105 83 GLU HB3 H 2.07 0.01 2 451 105 83 GLU HG2 H 2.36 0.01 2 452 105 83 GLU HG3 H 2.36 0.01 2 453 106 84 ASN H H 7.69 0.01 1 454 106 84 ASN HA H 4.35 0.01 1 455 106 84 ASN HB2 H 3.08 0.01 2 456 106 84 ASN HB3 H 3.00 0.01 2 457 107 85 HIS H H 8.24 0.01 1 458 107 85 HIS HA H 4.22 0.01 1 459 107 85 HIS HB2 H 3.46 0.01 2 460 107 85 HIS HB3 H 3.34 0.01 2 461 107 85 HIS HD2 H 7.09 0.01 1 462 107 85 HIS HE1 H 8.58 0.01 1 463 108 86 TYR H H 7.64 0.01 1 464 108 86 TYR HA H 4.84 0.01 1 465 108 86 TYR HB2 H 2.95 0.01 2 466 108 86 TYR HB3 H 2.95 0.01 2 467 108 86 TYR HD1 H 7.09 0.01 3 468 108 86 TYR HD2 H 7.09 0.01 3 469 108 86 TYR HE1 H 6.84 0.01 3 470 108 86 TYR HE2 H 6.84 0.01 3 471 109 87 ASN H H 9.95 0.01 1 472 109 87 ASN HA H 5.82 0.01 1 473 109 87 ASN HB2 H 2.66 0.01 2 474 109 87 ASN HB3 H 2.44 0.01 2 475 110 88 THR H H 8.50 0.01 1 476 110 88 THR HA H 5.11 0.01 1 477 110 88 THR HB H 4.56 0.01 1 478 110 88 THR HG2 H 1.32 0.01 1 479 111 89 TYR H H 10.40 0.01 1 480 111 89 TYR HA H 5.44 0.01 1 481 111 89 TYR HB2 H 2.48 0.01 2 482 111 89 TYR HB3 H 2.48 0.01 2 483 111 89 TYR HD1 H 6.66 0.01 3 484 111 89 TYR HD2 H 6.66 0.01 3 485 111 89 TYR HE1 H 6.52 0.01 3 486 111 89 TYR HE2 H 6.52 0.01 3 487 112 90 ILE H H 8.85 0.01 1 488 112 90 ILE HA H 4.61 0.01 1 489 112 90 ILE HB H 1.51 0.01 1 490 112 90 ILE HD1 H 0.57 0.01 1 491 112 90 ILE HG12 H 1.32 0.01 2 492 112 90 ILE HG13 H 0.03 0.01 2 493 112 90 ILE HG2 H 0.66 0.01 1 494 113 91 SER H H 8.34 0.01 1 495 113 91 SER HB2 H 4.02 0.01 2 496 113 91 SER HB3 H 3.82 0.01 2 497 114 92 LYS H H 8.10 0.01 1 498 114 92 LYS HA H 3.77 0.01 1 499 114 92 LYS HB2 H 1.74 0.01 2 500 114 92 LYS HB3 H 1.74 0.01 2 501 114 92 LYS HE2 H 2.82 0.01 2 502 114 92 LYS HE3 H 2.82 0.01 2 503 114 92 LYS HG2 H 1.20 0.01 2 504 114 92 LYS HG3 H 1.20 0.01 2 505 115 93 LYS H H 8.75 0.01 1 506 115 93 LYS HA H 3.82 0.01 1 507 115 93 LYS HB2 H 1.32 0.01 2 508 115 93 LYS HB3 H 1.14 0.01 2 509 115 93 LYS HD2 H 1.59 0.01 2 510 115 93 LYS HD3 H 1.44 0.01 2 511 115 93 LYS HE2 H 2.92 0.01 2 512 115 93 LYS HE3 H 2.82 0.01 2 513 115 93 LYS HG2 H 0.94 0.01 2 514 115 93 LYS HG3 H 0.60 0.01 2 515 116 94 HIS H H 7.42 0.01 1 516 116 94 HIS HA H 4.59 0.01 1 517 116 94 HIS HB2 H 2.58 0.01 2 518 116 94 HIS HB3 H 2.52 0.01 2 519 116 94 HIS HD2 H 7.98 0.01 1 520 116 94 HIS HE1 H 7.06 0.01 1 521 117 95 ALA H H 7.23 0.01 1 522 117 95 ALA HA H 3.81 0.01 1 523 117 95 ALA HB H 1.45 0.01 1 524 118 96 GLU H H 8.96 0.01 1 525 118 96 GLU HA H 4.06 0.01 1 526 118 96 GLU HB2 H 1.96 0.01 2 527 118 96 GLU HB3 H 1.96 0.01 2 528 118 96 GLU HG2 H 2.29 0.01 2 529 118 96 GLU HG3 H 2.17 0.01 2 530 119 97 LYS H H 7.31 0.01 1 531 119 97 LYS HA H 4.21 0.01 1 532 119 97 LYS HB2 H 1.12 0.01 2 533 119 97 LYS HB3 H 0.70 0.01 2 534 119 97 LYS HD2 H 1.34 0.01 2 535 119 97 LYS HD3 H 1.34 0.01 2 536 119 97 LYS HE2 H 2.54 0.01 2 537 119 97 LYS HE3 H 2.40 0.01 2 538 119 97 LYS HG2 H 0.94 0.01 2 539 119 97 LYS HG3 H 0.94 0.01 2 540 120 98 ASN H H 7.96 0.01 1 541 120 98 ASN HA H 3.76 0.01 1 542 120 98 ASN HB2 H 2.98 0.01 2 543 120 98 ASN HB3 H 2.86 0.01 2 544 120 98 ASN HD21 H 7.43 0.01 2 545 120 98 ASN HD22 H 6.72 0.01 2 546 121 99 TRP H H 6.44 0.01 1 547 121 99 TRP HA H 4.84 0.01 1 548 121 99 TRP HB2 H 3.14 0.01 2 549 121 99 TRP HB3 H 2.92 0.01 2 550 121 99 TRP HD1 H 6.84 0.01 1 551 121 99 TRP HE1 H 10.38 0.01 1 552 121 99 TRP HE3 H 7.36 0.01 1 553 121 99 TRP HH2 H 7.08 0.01 1 554 121 99 TRP HZ2 H 7.41 0.01 1 555 121 99 TRP HZ3 H 6.21 0.01 1 556 122 100 PHE H H 8.22 0.01 1 557 122 100 PHE HA H 5.37 0.01 1 558 122 100 PHE HB2 H 3.44 0.01 2 559 122 100 PHE HB3 H 2.68 0.01 2 560 122 100 PHE HD1 H 7.48 0.01 3 561 122 100 PHE HD2 H 7.48 0.01 3 562 122 100 PHE HE1 H 7.24 0.01 3 563 122 100 PHE HE2 H 7.24 0.01 3 564 122 100 PHE HZ H 6.99 0.01 1 565 123 101 VAL H H 8.59 0.01 1 566 123 101 VAL HA H 3.94 0.01 1 567 123 101 VAL HB H 2.03 0.01 1 568 123 101 VAL HG1 H 0.52 0.01 2 569 123 101 VAL HG2 H 0.48 0.01 2 570 124 102 GLY H H 9.14 0.01 1 571 124 102 GLY HA2 H 5.28 0.01 2 572 124 102 GLY HA3 H 3.16 0.01 2 573 125 103 LEU H H 8.20 0.01 1 574 125 103 LEU HA H 4.95 0.01 1 575 125 103 LEU HB2 H 2.24 0.01 2 576 125 103 LEU HD1 H 0.76 0.01 2 577 125 103 LEU HG H 1.61 0.01 1 578 126 104 LYS H H 8.87 0.01 1 579 126 104 LYS HA H 4.24 0.01 1 580 126 104 LYS HB2 H 1.78 0.01 2 581 126 104 LYS HB3 H 1.78 0.01 2 582 126 104 LYS HD2 H 1.71 0.01 2 583 126 104 LYS HD3 H 1.42 0.01 2 584 126 104 LYS HE2 H 3.02 0.01 2 585 126 104 LYS HE3 H 3.02 0.01 2 586 126 104 LYS HG2 H 1.49 0.01 2 587 126 104 LYS HG3 H 1.49 0.01 2 588 127 105 LYS H H 8.08 0.01 1 589 127 105 LYS HA H 3.65 0.01 1 590 127 105 LYS HB2 H 1.78 0.01 2 591 127 105 LYS HB3 H 1.70 0.01 2 592 127 105 LYS HD2 H 1.79 0.01 2 593 127 105 LYS HD3 H 1.24 0.01 2 594 127 105 LYS HE2 H 3.05 0.01 2 595 127 105 LYS HE3 H 3.05 0.01 2 596 127 105 LYS HG2 H 1.47 0.01 2 597 127 105 LYS HG3 H 1.47 0.01 2 598 127 105 LYS HZ H 6.43 0.01 1 599 128 106 ASN H H 7.47 0.01 1 600 128 106 ASN HA H 4.67 0.01 1 601 128 106 ASN HB2 H 3.31 0.01 2 602 128 106 ASN HB3 H 2.79 0.01 2 603 129 107 GLY H H 7.68 0.01 1 604 129 107 GLY HA2 H 3.36 0.01 2 605 129 107 GLY HA3 H 2.09 0.01 2 606 130 108 SER H H 7.47 0.01 1 607 130 108 SER HA H 4.74 0.01 1 608 130 108 SER HB2 H 3.92 0.01 2 609 130 108 SER HB3 H 3.72 0.01 2 610 131 109 CYS H H 9.20 0.01 1 611 131 109 CYS HA H 4.40 0.01 1 612 131 109 CYS HB2 H 3.11 0.01 2 613 131 109 CYS HB3 H 2.89 0.01 2 614 132 110 LYS H H 8.24 0.01 1 615 132 110 LYS HA H 4.32 0.01 1 616 132 110 LYS HB2 H 1.42 0.01 2 617 132 110 LYS HB3 H 1.42 0.01 2 618 132 110 LYS HD2 H 1.24 0.01 2 619 132 110 LYS HD3 H 1.24 0.01 2 620 132 110 LYS HE2 H 2.86 0.01 2 621 132 110 LYS HE3 H 2.78 0.01 2 622 132 110 LYS HG2 H 1.15 0.01 2 623 132 110 LYS HG3 H 1.15 0.01 2 624 133 111 ARG H H 8.76 0.01 1 625 133 111 ARG HA H 4.24 0.01 1 626 133 111 ARG HB2 H 1.95 0.01 2 627 133 111 ARG HB3 H 1.55 0.01 2 628 133 111 ARG HD2 H 3.12 0.01 2 629 133 111 ARG HD3 H 3.12 0.01 2 630 133 111 ARG HE H 7.24 0.01 1 631 133 111 ARG HG2 H 1.65 0.01 2 632 134 112 GLY H H 9.54 0.01 1 633 134 112 GLY HA2 H 3.84 0.01 2 634 134 112 GLY HA3 H 3.15 0.01 2 635 135 113 PRO HA H 4.35 0.01 1 636 135 113 PRO HB2 H 2.40 0.01 2 637 135 113 PRO HB3 H 1.88 0.01 2 638 135 113 PRO HG2 H 1.69 0.01 2 639 135 113 PRO HG3 H 1.59 0.01 2 640 136 114 ARG H H 8.11 0.01 1 641 136 114 ARG HA H 4.51 0.01 1 642 136 114 ARG HB2 H 2.18 0.01 2 643 136 114 ARG HB3 H 1.88 0.01 2 644 136 114 ARG HD2 H 3.24 0.01 2 645 136 114 ARG HD3 H 3.24 0.01 2 646 137 115 THR H H 7.82 0.01 1 647 137 115 THR HA H 5.17 0.01 1 648 137 115 THR HB H 4.10 0.01 1 649 137 115 THR HG1 H 6.24 0.01 1 650 137 115 THR HG2 H 1.13 0.01 1 651 138 116 HIS H H 7.23 0.01 1 652 138 116 HIS HA H 4.88 0.01 1 653 138 116 HIS HB2 H 3.45 0.01 2 654 138 116 HIS HB3 H 3.22 0.01 2 655 138 116 HIS HD2 H 7.32 0.01 1 656 138 116 HIS HE1 H 8.64 0.01 1 657 139 117 TYR H H 9.12 0.01 1 658 139 117 TYR HA H 3.88 0.01 1 659 139 117 TYR HB2 H 3.10 0.01 2 660 139 117 TYR HB3 H 2.94 0.01 2 661 139 117 TYR HD1 H 7.10 0.01 3 662 139 117 TYR HD2 H 7.10 0.01 3 663 139 117 TYR HE1 H 6.91 0.01 3 664 139 117 TYR HE2 H 6.91 0.01 3 665 140 118 GLY H H 7.98 0.01 1 666 140 118 GLY HA2 H 4.33 0.01 2 667 140 118 GLY HA3 H 3.25 0.01 2 668 141 119 GLN H H 7.04 0.01 1 669 141 119 GLN HA H 4.23 0.01 1 670 141 119 GLN HB2 H 2.10 0.01 2 671 141 119 GLN HB3 H 2.00 0.01 2 672 141 119 GLN HG2 H 2.38 0.01 2 673 141 119 GLN HG3 H 2.38 0.01 2 674 142 120 LYS H H 8.40 0.01 1 675 142 120 LYS HA H 3.80 0.01 1 676 142 120 LYS HB2 H 1.54 0.01 2 677 142 120 LYS HB3 H 1.40 0.01 2 678 142 120 LYS HD2 H 1.59 0.01 2 679 142 120 LYS HD3 H 1.59 0.01 2 680 142 120 LYS HE2 H 2.95 0.01 2 681 142 120 LYS HE3 H 2.95 0.01 2 682 142 120 LYS HG2 H 1.28 0.01 2 683 142 120 LYS HG3 H 1.28 0.01 2 684 143 121 ALA H H 7.75 0.01 1 685 143 121 ALA HA H 3.93 0.01 1 686 143 121 ALA HB H 1.16 0.01 1 687 144 122 ILE H H 5.92 0.01 1 688 144 122 ILE HA H 5.18 0.01 1 689 144 122 ILE HB H 2.25 0.01 1 690 144 122 ILE HD1 H -0.10 0.01 1 691 144 122 ILE HG12 H 1.06 0.01 2 692 144 122 ILE HG13 H 0.85 0.01 2 693 144 122 ILE HG2 H 0.62 0.01 1 694 145 123 LEU H H 6.82 0.01 1 695 145 123 LEU HA H 4.63 0.01 1 696 145 123 LEU HB2 H 1.56 0.01 2 697 145 123 LEU HB3 H 1.56 0.01 2 698 146 124 PHE H H 9.37 0.01 1 699 146 124 PHE HA H 5.61 0.01 1 700 146 124 PHE HB2 H 3.14 0.01 2 701 146 124 PHE HB3 H 2.79 0.01 2 702 146 124 PHE HD1 H 7.20 0.01 3 703 146 124 PHE HD2 H 7.20 0.01 3 704 146 124 PHE HE1 H 7.32 0.01 3 705 146 124 PHE HE2 H 7.32 0.01 3 706 146 124 PHE HZ H 6.90 0.01 1 707 147 125 LEU H H 10.03 0.01 1 708 147 125 LEU HA H 5.21 0.01 1 709 147 125 LEU HB2 H 1.94 0.01 2 710 147 125 LEU HB3 H 1.30 0.01 2 711 147 125 LEU HD1 H 0.72 0.01 2 712 147 125 LEU HD2 H 0.72 0.01 2 713 147 125 LEU HG H 1.47 0.01 1 714 148 126 PRO HA H 5.58 0.01 1 715 148 126 PRO HB2 H 2.04 0.01 2 716 148 126 PRO HB3 H 2.04 0.01 2 717 148 126 PRO HD2 H 4.24 0.01 2 718 148 126 PRO HD3 H 3.94 0.01 2 719 148 126 PRO HG2 H 2.36 0.01 2 720 148 126 PRO HG3 H 2.36 0.01 2 721 149 127 LEU H H 9.80 0.01 1 722 149 127 LEU HA H 5.04 0.01 1 723 149 127 LEU HB2 H 1.72 0.01 2 724 149 127 LEU HB3 H 1.72 0.01 2 725 149 127 LEU HD1 H 0.90 0.01 2 726 149 127 LEU HD2 H 0.90 0.01 2 727 149 127 LEU HG H 1.86 0.01 1 728 150 128 PRO HA H 4.72 0.01 1 729 150 128 PRO HB2 H 2.38 0.01 2 730 150 128 PRO HB3 H 1.93 0.01 2 731 150 128 PRO HD2 H 3.86 0.01 2 732 150 128 PRO HD3 H 3.65 0.01 2 733 150 128 PRO HG2 H 2.05 0.01 2 734 150 128 PRO HG3 H 2.05 0.01 2 735 151 129 VAL H H 8.15 0.01 1 736 151 129 VAL HA H 3.76 0.01 1 737 151 129 VAL HB H 1.98 0.01 1 738 151 129 VAL HG1 H 0.84 0.01 2 739 151 129 VAL HG2 H 0.83 0.01 2 740 152 130 SER H H 7.96 0.01 1 741 152 130 SER HA H 4.55 0.01 1 742 152 130 SER HB2 H 3.86 0.01 2 743 152 130 SER HB3 H 3.83 0.01 2 744 153 131 SER H H 8.49 0.01 1 745 153 131 SER HA H 4.48 0.01 1 746 153 131 SER HB2 H 3.88 0.01 2 747 153 131 SER HB3 H 3.82 0.01 2 748 154 132 ASP H H 8.04 0.01 1 749 154 132 ASP HA H 4.40 0.01 1 750 154 132 ASP HB2 H 2.68 0.01 2 751 154 132 ASP HB3 H 2.54 0.01 2 stop_ save_