data_25799 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of human I-type lectin domain-glycan complex ; _BMRB_accession_number 25799 _BMRB_flat_file_name bmr25799.str _Entry_type original _Submission_date 2015-09-07 _Accession_date 2015-09-27 _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 Proepster Johannes M. . 2 Yang Fan . . 3 Rabbani Said . . 4 Ernst Beat . . 5 Allain Frederic H.-T. . 6 Schubert Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 912 "13C chemical shifts" 623 "15N chemical shifts" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-07-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25798 'NMR structure of human I-type lectin domain' stop_ _Original_release_date 2016-07-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27357658 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Proepster Johannes M. . 2 Yang Fan . . 3 Rabbani Said . . 4 Ernst Beat . . 5 Allain Frederic H.-T. . 6 Schubert Mario . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4170 _Page_last 4179 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human I-type lectin domain-glycan complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Siglec-8 'SUGAR (5-MER)' $SUGAR_(5-MER) 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_Siglec-8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Siglec-8 _Molecular_mass 16665.598 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; MEGDRQYGDGYLLQVQELVT VQEGLSVHVPCSFSYPQDGW TDSDPVHGYWFRAGDRPYQD APVATNNPDREVQAETQGRF QLLGDIWSNDCSLSIRDARK RDKGSYFFRLERGSMKWSYK SQLNYKTKQLSVFVTALTHG SLVPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 GLY 4 4 ASP 5 5 ARG 6 6 GLN 7 7 TYR 8 8 GLY 9 9 ASP 10 10 GLY 11 11 TYR 12 12 LEU 13 13 LEU 14 14 GLN 15 15 VAL 16 16 GLN 17 17 GLU 18 18 LEU 19 19 VAL 20 20 THR 21 21 VAL 22 22 GLN 23 23 GLU 24 24 GLY 25 25 LEU 26 26 SER 27 27 VAL 28 28 HIS 29 29 VAL 30 30 PRO 31 31 CYS 32 32 SER 33 33 PHE 34 34 SER 35 35 TYR 36 36 PRO 37 37 GLN 38 38 ASP 39 39 GLY 40 40 TRP 41 41 THR 42 42 ASP 43 43 SER 44 44 ASP 45 45 PRO 46 46 VAL 47 47 HIS 48 48 GLY 49 49 TYR 50 50 TRP 51 51 PHE 52 52 ARG 53 53 ALA 54 54 GLY 55 55 ASP 56 56 ARG 57 57 PRO 58 58 TYR 59 59 GLN 60 60 ASP 61 61 ALA 62 62 PRO 63 63 VAL 64 64 ALA 65 65 THR 66 66 ASN 67 67 ASN 68 68 PRO 69 69 ASP 70 70 ARG 71 71 GLU 72 72 VAL 73 73 GLN 74 74 ALA 75 75 GLU 76 76 THR 77 77 GLN 78 78 GLY 79 79 ARG 80 80 PHE 81 81 GLN 82 82 LEU 83 83 LEU 84 84 GLY 85 85 ASP 86 86 ILE 87 87 TRP 88 88 SER 89 89 ASN 90 90 ASP 91 91 CYS 92 92 SER 93 93 LEU 94 94 SER 95 95 ILE 96 96 ARG 97 97 ASP 98 98 ALA 99 99 ARG 100 100 LYS 101 101 ARG 102 102 ASP 103 103 LYS 104 104 GLY 105 105 SER 106 106 TYR 107 107 PHE 108 108 PHE 109 109 ARG 110 110 LEU 111 111 GLU 112 112 ARG 113 113 GLY 114 114 SER 115 115 MET 116 116 LYS 117 117 TRP 118 118 SER 119 119 TYR 120 120 LYS 121 121 SER 122 122 GLN 123 123 LEU 124 124 ASN 125 125 TYR 126 126 LYS 127 127 THR 128 128 LYS 129 129 GLN 130 130 LEU 131 131 SER 132 132 VAL 133 133 PHE 134 134 VAL 135 135 THR 136 136 ALA 137 137 LEU 138 138 THR 139 139 HIS 140 140 GLY 141 141 SER 142 142 LEU 143 143 VAL 144 144 PRO 145 145 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI NM_014442.2 'human Siglec-8' . . . . . GB BC053319.1 'human Siglec-8' . . . . . UniProt Q9NYZ4 SIGL8_HUMAN . . . . . stop_ save_ ############# # Ligands # ############# save_0D8 _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 3-aminopropan-1-ol _BMRB_code 0D8 _PDB_code 0D8 _Molecular_mass 75.110 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? N3 N3 N . 0 . ? CA3 CA3 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H3 H3 H . 0 . ? HA21 HA21 H . 0 . ? HA3 HA3 H . 0 . ? H14 H14 H . 0 . ? H24 H24 H . 0 . ? H89 H89 H . 0 . ? H99 H99 H . 0 . ? H2 H2 H . 0 . ? H1 H1 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 N3 CA3 ? ? SING N3 H3 ? ? SING CA3 C7 ? ? SING CA3 HA21 ? ? SING CA3 HA3 ? ? SING C8 H14 ? ? SING C8 H24 ? ? SING C7 C8 ? ? SING C7 H89 ? ? SING C7 H99 ? ? SING OH C8 ? ? SING OH H2 ? ? SING N3 H1 ? ? stop_ save_ save_NAG _Saveframe_category ligand _Mol_type D-SACCHARIDE _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code NAG _PDB_code NAG _Molecular_mass 221.208 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_FUC _Saveframe_category ligand _Mol_type SACCHARIDE _Name_common ALPHA-L-FUCOSE _BMRB_code FUC _PDB_code FUC _Molecular_mass 164.156 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 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 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? stop_ save_ save_G6S _Saveframe_category ligand _Mol_type D-SACCHARIDE _Name_common D-GALACTOSE-6-SULFATE _BMRB_code G6S _PDB_code G6S _Molecular_mass 260.219 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? S S S . 0 . ? O7 O7 O . 0 . ? O8 O8 O . 0 . ? O9 O9 O . 0 . ? O3 O3 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? HO2 HO2 H . 0 . ? HO4 HO4 H . 0 . ? HO3 HO3 H . 0 . ? HO1 HO1 H . 0 . ? HO9 HO9 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 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C6 O6 ? ? SING O6 S ? ? DOUB S O7 ? ? DOUB S O8 ? ? SING S O9 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING O2 HO2 ? ? SING O4 HO4 ? ? SING O3 HO3 ? ? SING O1 HO1 ? ? SING O9 HO9 ? ? stop_ save_ save_SIA _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'O-SIALIC ACID' _BMRB_code SIA _PDB_code SIA _Molecular_mass 309.270 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? N5 N5 N . 0 . ? O1A O1A O . 0 . ? O1B O1B O . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O8 O8 O . 0 . ? O9 O9 O . 0 . ? O10 O10 O . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? HN5 HN5 H . 0 . ? HOB1 HOB1 H . 0 . ? HO2 HO2 H . 0 . ? HO4 HO4 H . 0 . ? HO7 HO7 H . 0 . ? HO8 HO8 H . 0 . ? HO9 HO9 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 C2 ? ? DOUB C1 O1A ? ? SING C1 O1B ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 O6 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 N5 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING C7 C8 ? ? SING C7 O7 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 O8 ? ? SING C8 H8 ? ? SING C9 O9 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 N5 ? ? DOUB C10 O10 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING N5 HN5 ? ? SING O1B HOB1 ? ? SING O2 HO2 ? ? SING O4 HO4 ? ? SING O7 HO7 ? ? SING O8 HO8 ? ? SING O9 HO9 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Details $Siglec-8 Human 9606 Eukaryota Metazoa . . SIGLEC8 'Full-lenght cDNA clone: IRAUp969G05104D(imaGenes GmbH, Germany);' $SUGAR_(5-MER) . . . . . . . . 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 _Details $Siglec-8 'recombinant technology' . . . 'Rosetta-gami B (DE3)' pET-43.1a ; Insert encoding for Siglec-8 lectin domain including residues M1-H139 (carrying C26S point mutation). Construct design described in: Proepster, J.M., et al, Protein Expr. Purif. 2015, 109C: 14-22 ; $SUGAR_(5-MER) 'chemical synthesis' . . . . . ; 6"prime"-sulfo sialyl Lewis X-O-(3-amino)propyl glycoside: Neu5Ac alpha2-3[6O-SO3-]Gal beta1-4(Fuc alpha1-3)GlcNAc-beta-O(CH2)3NH3+ ; 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 $Siglec-8 . mM 0.7 1.2 '[U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' $SUGAR_(5-MER) . mM 0.7 2.4 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . '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 $Siglec-8 . mM 0.3 1.2 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' $SUGAR_(5-MER) . mM 0.7 2.4 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec-8 . mM 0.3 1.2 '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' $SUGAR_(5-MER) . mM 0.7 2.4 'natural abundance' D2O 100 % . . [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec-8 . mM 0.3 1.2 '[U-100% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' $SUGAR_(5-MER) . mM 0.7 2.4 'natural abundance' D2O 100 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATNOS/CANDID _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details 'simulated annealing and automated NOE assignment' save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'protein backbone torsion angle prediction from NMR chemical shifts' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version v.3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task validation stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details 'force-field ff12SB' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_13C_F2-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F2-filtered NOESY' _Sample_label $sample_3 save_ save_2D_13C_F1-filtered_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered TOCSY' _Sample_label $sample_3 save_ save_2D_13C_F1-filtered_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered TOCSY' _Sample_label $sample_2 save_ save_2D_13C_F1-filtered_F2-filtered_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered F2-filtered NOESY' _Sample_label $sample_3 save_ save_3D_13C_F1-edited_F3-filtered_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-edited F3-filtered NOESY' _Sample_label $sample_3 save_ save_2D_13C/15N_F2-filtered_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N F2-filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.092 . M pH 7.4 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.092 . M pH 7.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions1-2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.092 . M pH 7.4 . pH pressure 1 . atm 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_Siglec8_bound_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.93 0.02 1 2 1 1 MET HB2 H 2.112 0.02 2 3 1 1 MET HB3 H 2.063 0.02 2 4 1 1 MET HG2 H 2.615 0.02 1 5 1 1 MET HG3 H 2.615 0.02 1 6 1 1 MET HE H 2.121 0.02 1 7 1 1 MET CA C 55.509 0.4 1 8 1 1 MET CB C 34.13 0.4 1 9 1 1 MET CG C 31.367 0.4 1 10 1 1 MET CE C 16.917 0.4 1 11 2 2 GLU HA H 4.296 0.02 1 12 2 2 GLU HB2 H 2.061 0.02 2 13 2 2 GLU HB3 H 1.987 0.02 2 14 2 2 GLU HG2 H 2.301 0.02 1 15 2 2 GLU HG3 H 2.301 0.02 1 16 2 2 GLU C C 176.889 0.4 1 17 2 2 GLU CA C 57.112 0.4 1 18 2 2 GLU CB C 30.136 0.4 1 19 2 2 GLU CG C 36.201 0.4 1 20 3 3 GLY H H 8.655 0.02 1 21 3 3 GLY HA2 H 4.061 0.02 2 22 3 3 GLY HA3 H 3.92 0.02 2 23 3 3 GLY C C 174.002 0.4 1 24 3 3 GLY CA C 45.202 0.4 1 25 3 3 GLY N N 111.225 0.4 1 26 4 4 ASP H H 8.22 0.02 1 27 4 4 ASP HA H 4.628 0.02 1 28 4 4 ASP HB2 H 2.714 0.02 2 29 4 4 ASP HB3 H 2.67 0.02 2 30 4 4 ASP C C 176.379 0.4 1 31 4 4 ASP CA C 54.406 0.4 1 32 4 4 ASP CB C 41.26 0.4 1 33 4 4 ASP N N 120.457 0.4 1 34 5 5 ARG H H 8.366 0.02 1 35 5 5 ARG HA H 4.377 0.02 1 36 5 5 ARG HB2 H 1.895 0.02 1 37 5 5 ARG HB3 H 1.819 0.02 1 38 5 5 ARG HG2 H 1.662 0.02 1 39 5 5 ARG HG3 H 1.708 0.02 1 40 5 5 ARG HD2 H 3.227 0.02 1 41 5 5 ARG HD3 H 3.227 0.02 1 42 5 5 ARG C C 176.391 0.4 1 43 5 5 ARG CA C 56.227 0.4 1 44 5 5 ARG CB C 31.18 0.4 1 45 5 5 ARG CG C 27.144 0.4 1 46 5 5 ARG CD C 43.436 0.4 1 47 5 5 ARG N N 121.437 0.4 1 48 6 6 GLN H H 8.788 0.02 1 49 6 6 GLN HA H 4.471 0.02 1 50 6 6 GLN HB2 H 2.228 0.02 1 51 6 6 GLN HB3 H 2.124 0.02 1 52 6 6 GLN HG2 H 2.465 0.02 1 53 6 6 GLN HG3 H 2.229 0.02 1 54 6 6 GLN HE21 H 6.946 0.02 1 55 6 6 GLN HE22 H 7.739 0.02 1 56 6 6 GLN C C 176.08 0.4 1 57 6 6 GLN CA C 54.944 0.4 1 58 6 6 GLN CB C 30.145 0.4 1 59 6 6 GLN CG C 34.142 0.4 1 60 6 6 GLN N N 122.713 0.4 1 61 6 6 GLN NE2 N 113.54 0.4 1 62 7 7 TYR H H 8.761 0.02 1 63 7 7 TYR HA H 4.397 0.02 1 64 7 7 TYR HB2 H 3.07 0.02 1 65 7 7 TYR HB3 H 3.229 0.02 1 66 7 7 TYR HD1 H 7.211 0.02 1 67 7 7 TYR HD2 H 7.211 0.02 1 68 7 7 TYR HE1 H 6.748 0.02 1 69 7 7 TYR HE2 H 6.748 0.02 1 70 7 7 TYR C C 177.316 0.4 1 71 7 7 TYR CA C 60.144 0.4 1 72 7 7 TYR CB C 38.334 0.4 1 73 7 7 TYR CD2 C 133.251 0.4 1 74 7 7 TYR CE2 C 118.355 0.4 1 75 7 7 TYR N N 124.9 0.4 1 76 8 8 GLY H H 8.872 0.02 1 77 8 8 GLY HA2 H 2.98 0.02 1 78 8 8 GLY HA3 H 3.867 0.02 1 79 8 8 GLY C C 174.483 0.4 1 80 8 8 GLY CA C 45.845 0.4 1 81 8 8 GLY N N 116.38 0.4 1 82 9 9 ASP H H 7.938 0.02 1 83 9 9 ASP HA H 4.399 0.02 1 84 9 9 ASP HB2 H 2.825 0.02 1 85 9 9 ASP HB3 H 2.619 0.02 1 86 9 9 ASP C C 177.317 0.4 1 87 9 9 ASP CA C 56.391 0.4 1 88 9 9 ASP CB C 40.915 0.4 1 89 9 9 ASP N N 122.704 0.4 1 90 10 10 GLY H H 8.752 0.02 1 91 10 10 GLY HA2 H 3.852 0.02 1 92 10 10 GLY HA3 H 3.458 0.02 1 93 10 10 GLY C C 174.06 0.4 1 94 10 10 GLY CA C 44.935 0.4 1 95 10 10 GLY N N 110.936 0.4 1 96 11 11 TYR H H 7.792 0.02 1 97 11 11 TYR HA H 5.073 0.02 1 98 11 11 TYR HB2 H 2.486 0.02 1 99 11 11 TYR HB3 H 2.486 0.02 1 100 11 11 TYR HD1 H 5.895 0.02 1 101 11 11 TYR HD2 H 5.895 0.02 1 102 11 11 TYR HE1 H 6.244 0.02 1 103 11 11 TYR HE2 H 6.244 0.02 1 104 11 11 TYR C C 176.129 0.4 1 105 11 11 TYR CA C 57.714 0.4 1 106 11 11 TYR CB C 36.422 0.4 1 107 11 11 TYR CD2 C 132.165 0.4 1 108 11 11 TYR CE2 C 117.479 0.4 1 109 11 11 TYR N N 120.466 0.4 1 110 12 12 LEU H H 7.956 0.02 1 111 12 12 LEU HA H 5.213 0.02 1 112 12 12 LEU HB2 H 1.574 0.02 1 113 12 12 LEU HB3 H 1.728 0.02 1 114 12 12 LEU HG H 1.489 0.02 1 115 12 12 LEU HD1 H 0.907 0.02 1 116 12 12 LEU HD2 H 0.976 0.02 1 117 12 12 LEU C C 174.444 0.4 1 118 12 12 LEU CA C 54.141 0.4 1 119 12 12 LEU CB C 45.461 0.4 1 120 12 12 LEU CG C 27.486 0.4 1 121 12 12 LEU CD1 C 24.965 0.4 1 122 12 12 LEU CD2 C 24.051 0.4 1 123 12 12 LEU N N 127.834 0.4 1 124 13 13 LEU H H 8.357 0.02 1 125 13 13 LEU HB2 H 1.192 0.02 1 126 13 13 LEU HB3 H 1.73 0.02 1 127 13 13 LEU HG H 1.385 0.02 1 128 13 13 LEU HD1 H 0.403 0.02 1 129 13 13 LEU HD2 H 0.883 0.02 1 130 13 13 LEU C C 175.149 0.4 1 131 13 13 LEU CA C 55.227 0.4 1 132 13 13 LEU CB C 45.754 0.4 1 133 13 13 LEU CG C 27.356 0.4 1 134 13 13 LEU CD1 C 27.297 0.4 1 135 13 13 LEU CD2 C 27.542 0.4 1 136 13 13 LEU N N 124.694 0.4 1 137 14 14 GLN H H 9.172 0.02 1 138 14 14 GLN HA H 4.713 0.02 1 139 14 14 GLN HB2 H 1.997 0.02 1 140 14 14 GLN HB3 H 1.997 0.02 1 141 14 14 GLN HG2 H 2.278 0.02 1 142 14 14 GLN HG3 H 2.206 0.02 1 143 14 14 GLN HE21 H 7.462 0.02 1 144 14 14 GLN HE22 H 6.823 0.02 1 145 14 14 GLN C C 172.525 0.4 1 146 14 14 GLN CA C 54.891 0.4 1 147 14 14 GLN CB C 29.595 0.4 1 148 14 14 GLN CG C 33.155 0.4 1 149 14 14 GLN N N 126.243 0.4 1 150 14 14 GLN NE2 N 111.588 0.4 1 151 15 15 VAL H H 7.122 0.02 1 152 15 15 VAL HA H 4.521 0.02 1 153 15 15 VAL HB H 2.205 0.02 1 154 15 15 VAL HG1 H 0.613 0.02 1 155 15 15 VAL HG2 H 1.211 0.02 1 156 15 15 VAL C C 172.422 0.4 1 157 15 15 VAL CA C 59.819 0.4 1 158 15 15 VAL CB C 34.86 0.4 1 159 15 15 VAL CG1 C 18.431 0.4 1 160 15 15 VAL CG2 C 21.772 0.4 1 161 15 15 VAL N N 123.045 0.4 1 162 16 16 GLN H H 8.175 0.02 1 163 16 16 GLN HA H 4.304 0.02 1 164 16 16 GLN HB2 H 2.167 0.02 1 165 16 16 GLN HB3 H 1.934 0.02 1 166 16 16 GLN HG2 H 2.247 0.02 1 167 16 16 GLN HG3 H 2.247 0.02 1 168 16 16 GLN HE21 H 7.899 0.02 1 169 16 16 GLN HE22 H 7.127 0.02 1 170 16 16 GLN C C 173.613 0.4 1 171 16 16 GLN CA C 56.081 0.4 1 172 16 16 GLN CB C 29.361 0.4 1 173 16 16 GLN CG C 33.822 0.4 1 174 16 16 GLN N N 127.111 0.4 1 175 16 16 GLN NE2 N 112.612 0.4 1 176 17 17 GLU H H 8.128 0.02 1 177 17 17 GLU HA H 4.737 0.02 1 178 17 17 GLU HB2 H 2.064 0.02 1 179 17 17 GLU HB3 H 2.316 0.02 1 180 17 17 GLU HG2 H 2.543 0.02 1 181 17 17 GLU HG3 H 2.543 0.02 1 182 17 17 GLU C C 176.975 0.4 1 183 17 17 GLU CA C 58.53 0.4 1 184 17 17 GLU CB C 31.495 0.4 1 185 17 17 GLU CG C 38.772 0.4 1 186 17 17 GLU N N 119.38 0.4 1 187 18 18 LEU H H 7.754 0.02 1 188 18 18 LEU HA H 5.365 0.02 1 189 18 18 LEU HB2 H 1.645 0.02 1 190 18 18 LEU HB3 H 1.573 0.02 1 191 18 18 LEU HG H 1.482 0.02 1 192 18 18 LEU HD1 H 0.838 0.02 1 193 18 18 LEU HD2 H 0.838 0.02 1 194 18 18 LEU C C 175.983 0.4 1 195 18 18 LEU CA C 54.252 0.4 1 196 18 18 LEU CB C 44.373 0.4 1 197 18 18 LEU CG C 27.641 0.4 1 198 18 18 LEU CD1 C 24.503 0.4 1 199 18 18 LEU CD2 C 25.133 0.4 1 200 18 18 LEU N N 119.667 0.4 1 201 19 19 VAL H H 9.079 0.02 1 202 19 19 VAL HA H 4.463 0.02 1 203 19 19 VAL HB H 1.85 0.02 1 204 19 19 VAL HG1 H 0.771 0.02 1 205 19 19 VAL HG2 H 0.841 0.02 1 206 19 19 VAL C C 172.85 0.4 1 207 19 19 VAL CA C 60.678 0.4 1 208 19 19 VAL CB C 35.304 0.4 1 209 19 19 VAL CG1 C 21.309 0.4 1 210 19 19 VAL CG2 C 22.164 0.4 1 211 19 19 VAL N N 126.919 0.4 1 212 20 20 THR H H 8.389 0.02 1 213 20 20 THR HA H 5.552 0.02 1 214 20 20 THR HB H 3.92 0.02 1 215 20 20 THR HG2 H 1.152 0.02 1 216 20 20 THR C C 172.959 0.4 1 217 20 20 THR CA C 60.635 0.4 1 218 20 20 THR CB C 70.32 0.4 1 219 20 20 THR CG2 C 21.695 0.4 1 220 20 20 THR N N 121.925 0.4 1 221 21 21 VAL H H 8.764 0.02 1 222 21 21 VAL HA H 4.502 0.02 1 223 21 21 VAL HB H 1.661 0.02 1 224 21 21 VAL HG1 H 0.558 0.02 1 225 21 21 VAL HG2 H 0.77 0.02 1 226 21 21 VAL C C 171.845 0.4 1 227 21 21 VAL CA C 58.724 0.4 1 228 21 21 VAL CB C 35.021 0.4 1 229 21 21 VAL CG1 C 18.747 0.4 1 230 21 21 VAL CG2 C 21.331 0.4 1 231 21 21 VAL N N 124.999 0.4 1 232 22 22 GLN H H 8.234 0.02 1 233 22 22 GLN HA H 4.577 0.02 1 234 22 22 GLN HB2 H 1.868 0.02 1 235 22 22 GLN HB3 H 1.868 0.02 1 236 22 22 GLN HG2 H 2.232 0.02 1 237 22 22 GLN HG3 H 2.486 0.02 1 238 22 22 GLN HE21 H 7.505 0.02 1 239 22 22 GLN HE22 H 6.897 0.02 1 240 22 22 GLN C C 175.365 0.4 1 241 22 22 GLN CA C 55.317 0.4 1 242 22 22 GLN CB C 30.076 0.4 1 243 22 22 GLN CG C 34.135 0.4 1 244 22 22 GLN N N 127.899 0.4 1 245 22 22 GLN NE2 N 112.424 0.4 1 246 23 23 GLU H H 8.435 0.02 1 247 23 23 GLU HA H 3.5 0.02 1 248 23 23 GLU HB2 H 1.838 0.02 1 249 23 23 GLU HB3 H 1.968 0.02 1 250 23 23 GLU HG2 H 2.299 0.02 1 251 23 23 GLU HG3 H 2.205 0.02 1 252 23 23 GLU C C 176.019 0.4 1 253 23 23 GLU CA C 58.231 0.4 1 254 23 23 GLU CB C 30.209 0.4 1 255 23 23 GLU CG C 36.14 0.4 1 256 23 23 GLU N N 124.413 0.4 1 257 24 24 GLY H H 9.752 0.02 1 258 24 24 GLY HA2 H 4.341 0.02 1 259 24 24 GLY HA3 H 3.846 0.02 1 260 24 24 GLY C C 174.892 0.4 1 261 24 24 GLY CA C 44.793 0.4 1 262 24 24 GLY N N 113.997 0.4 1 263 25 25 LEU H H 8.387 0.02 1 264 25 25 LEU HA H 4.761 0.02 1 265 25 25 LEU HB2 H 1.777 0.02 1 266 25 25 LEU HB3 H 2.008 0.02 1 267 25 25 LEU HG H 1.546 0.02 1 268 25 25 LEU HD1 H 0.939 0.02 1 269 25 25 LEU HD2 H 0.866 0.02 1 270 25 25 LEU C C 174.524 0.4 1 271 25 25 LEU CA C 53.997 0.4 1 272 25 25 LEU CB C 40.96 0.4 1 273 25 25 LEU CG C 27.418 0.4 1 274 25 25 LEU CD1 C 25.789 0.4 1 275 25 25 LEU CD2 C 22.483 0.4 1 276 25 25 LEU N N 123.112 0.4 1 277 26 26 SER H H 7.608 0.02 1 278 26 26 SER HA H 5.582 0.02 1 279 26 26 SER HB2 H 3.847 0.02 1 280 26 26 SER HB3 H 3.773 0.02 1 281 26 26 SER C C 173.637 0.4 1 282 26 26 SER CA C 56.289 0.4 1 283 26 26 SER CB C 66.558 0.4 1 284 26 26 SER N N 110.05 0.4 1 285 27 27 VAL H H 9.037 0.02 1 286 27 27 VAL HA H 4.529 0.02 1 287 27 27 VAL HB H 1.887 0.02 1 288 27 27 VAL HG1 H 0.579 0.02 1 289 27 27 VAL HG2 H 0.869 0.02 1 290 27 27 VAL C C 171.026 0.4 1 291 27 27 VAL CA C 60.519 0.4 1 292 27 27 VAL CB C 35.323 0.4 1 293 27 27 VAL CG1 C 19.179 0.4 1 294 27 27 VAL CG2 C 21.515 0.4 1 295 27 27 VAL N N 119.904 0.4 1 296 28 28 HIS H H 8.335 0.02 1 297 28 28 HIS HA H 4.906 0.02 1 298 28 28 HIS HB2 H 2.898 0.02 1 299 28 28 HIS HB3 H 2.898 0.02 1 300 28 28 HIS HD2 H 6.721 0.02 1 301 28 28 HIS HE1 H 7.54 0.02 1 302 28 28 HIS C C 174.135 0.4 1 303 28 28 HIS CA C 55.316 0.4 1 304 28 28 HIS CB C 32.864 0.4 1 305 28 28 HIS CD2 C 118.735 0.4 1 306 28 28 HIS CE1 C 138.243 0.4 1 307 28 28 HIS N N 127.076 0.4 1 308 29 29 VAL H H 8.844 0.02 1 309 29 29 VAL HA H 4.213 0.02 1 310 29 29 VAL HB H 2.007 0.02 1 311 29 29 VAL HG1 H 0.715 0.02 1 312 29 29 VAL HG2 H 0.573 0.02 1 313 29 29 VAL C C 172.58 0.4 1 314 29 29 VAL CA C 59.263 0.4 1 315 29 29 VAL CB C 32.96 0.4 1 316 29 29 VAL CG1 C 21.814 0.4 1 317 29 29 VAL CG2 C 20.225 0.4 1 318 29 29 VAL N N 127.879 0.4 1 319 30 30 PRO HA H 4.457 0.02 1 320 30 30 PRO HB2 H 2.317 0.02 1 321 30 30 PRO HB3 H 1.885 0.02 1 322 30 30 PRO HG2 H 1.958 0.02 1 323 30 30 PRO HG3 H 2.152 0.02 1 324 30 30 PRO HD2 H 3.827 0.02 1 325 30 30 PRO HD3 H 3.718 0.02 1 326 30 30 PRO C C 176.945 0.4 1 327 30 30 PRO CA C 62.233 0.4 1 328 30 30 PRO CB C 32.369 0.4 1 329 30 30 PRO CG C 27.646 0.4 1 330 30 30 PRO CD C 51.08 0.4 1 331 31 31 CYS H H 8.33 0.02 1 332 31 31 CYS HA H 5.451 0.02 1 333 31 31 CYS HB2 H 2.422 0.02 1 334 31 31 CYS HB3 H 2.916 0.02 1 335 31 31 CYS C C 174.111 0.4 1 336 31 31 CYS CA C 55.566 0.4 1 337 31 31 CYS CB C 40.524 0.4 1 338 31 31 CYS N N 124.745 0.4 1 339 32 32 SER H H 9.241 0.02 1 340 32 32 SER HA H 5.425 0.02 1 341 32 32 SER HB2 H 3.943 0.02 2 342 32 32 SER HB3 H 3.89 0.02 2 343 32 32 SER C C 171.626 0.4 1 344 32 32 SER CA C 58.2 0.4 1 345 32 32 SER CB C 66.286 0.4 1 346 32 32 SER N N 126.177 0.4 1 347 33 33 PHE H H 7.733 0.02 1 348 33 33 PHE HA H 5.618 0.02 1 349 33 33 PHE HB2 H 3.188 0.02 1 350 33 33 PHE HB3 H 2.867 0.02 1 351 33 33 PHE HD1 H 6.979 0.02 1 352 33 33 PHE HD2 H 6.979 0.02 1 353 33 33 PHE HE1 H 7.072 0.02 1 354 33 33 PHE HE2 H 7.072 0.02 1 355 33 33 PHE HZ H 7.396 0.02 1 356 33 33 PHE C C 173.536 0.4 1 357 33 33 PHE CA C 55.656 0.4 1 358 33 33 PHE CB C 41.06 0.4 1 359 33 33 PHE CD2 C 132.781 0.4 1 360 33 33 PHE CE2 C 131.46 0.4 1 361 33 33 PHE CZ C 129.471 0.4 1 362 33 33 PHE N N 117.083 0.4 1 363 34 34 SER H H 9.547 0.02 1 364 34 34 SER HA H 4.729 0.02 1 365 34 34 SER HB2 H 3.763 0.02 1 366 34 34 SER HB3 H 3.763 0.02 1 367 34 34 SER C C 173.046 0.4 1 368 34 34 SER CA C 57.602 0.4 1 369 34 34 SER CB C 66.19 0.4 1 370 34 34 SER N N 113.731 0.4 1 371 35 35 TYR H H 7.926 0.02 1 372 35 35 TYR HA H 4.746 0.02 1 373 35 35 TYR HB2 H 3.207 0.02 1 374 35 35 TYR HB3 H 2.8 0.02 1 375 35 35 TYR HD1 H 7.107 0.02 1 376 35 35 TYR HD2 H 7.107 0.02 1 377 35 35 TYR HE1 H 6.088 0.02 1 378 35 35 TYR HE2 H 6.088 0.02 1 379 35 35 TYR C C 171.863 0.4 1 380 35 35 TYR CA C 54.687 0.4 1 381 35 35 TYR CB C 36.986 0.4 1 382 35 35 TYR CD1 C 135.097 0.4 1 383 35 35 TYR CE1 C 116.837 0.4 1 384 35 35 TYR N N 121.048 0.4 1 385 36 36 PRO HA H 4.53 0.02 1 386 36 36 PRO HB2 H 1.881 0.02 1 387 36 36 PRO HB3 H 2.11 0.02 1 388 36 36 PRO HG2 H 1.603 0.02 1 389 36 36 PRO HG3 H 1.525 0.02 1 390 36 36 PRO HD2 H 2.541 0.02 1 391 36 36 PRO HD3 H 1.894 0.02 1 392 36 36 PRO C C 175.996 0.4 1 393 36 36 PRO CA C 61.986 0.4 1 394 36 36 PRO CB C 32.727 0.4 1 395 36 36 PRO CG C 27.358 0.4 1 396 36 36 PRO CD C 48.886 0.4 1 397 37 37 GLN H H 8.435 0.02 1 398 37 37 GLN HA H 4.181 0.02 1 399 37 37 GLN HB2 H 1.695 0.02 1 400 37 37 GLN HB3 H 1.908 0.02 1 401 37 37 GLN HG2 H 2.026 0.02 1 402 37 37 GLN HG3 H 1.643 0.02 1 403 37 37 GLN HE21 H 7.033 0.02 1 404 37 37 GLN HE22 H 6.413 0.02 1 405 37 37 GLN C C 174.506 0.4 1 406 37 37 GLN CA C 55.718 0.4 1 407 37 37 GLN CB C 28.161 0.4 1 408 37 37 GLN CG C 33.635 0.4 1 409 37 37 GLN N N 118.185 0.4 1 410 37 37 GLN NE2 N 112.051 0.4 1 411 38 38 ASP H H 7.041 0.02 1 412 38 38 ASP HA H 4.512 0.02 1 413 38 38 ASP HB2 H 2.617 0.02 1 414 38 38 ASP HB3 H 2.485 0.02 1 415 38 38 ASP C C 175.918 0.4 1 416 38 38 ASP CA C 54.284 0.4 1 417 38 38 ASP CB C 41.944 0.4 1 418 38 38 ASP N N 120.379 0.4 1 419 39 39 GLY H H 8.561 0.02 1 420 39 39 GLY HA2 H 4.281 0.02 1 421 39 39 GLY HA3 H 3.723 0.02 1 422 39 39 GLY C C 172.796 0.4 1 423 39 39 GLY CA C 45.939 0.4 1 424 39 39 GLY N N 109.366 0.4 1 425 40 40 TRP H H 7.134 0.02 1 426 40 40 TRP HA H 5.268 0.02 1 427 40 40 TRP HB2 H 3.486 0.02 1 428 40 40 TRP HB3 H 3.486 0.02 1 429 40 40 TRP HD1 H 7.288 0.02 1 430 40 40 TRP HE1 H 10.53 0.02 1 431 40 40 TRP HE3 H 7.413 0.02 1 432 40 40 TRP HZ2 H 7.241 0.02 1 433 40 40 TRP HZ3 H 7.085 0.02 1 434 40 40 TRP HH2 H 7.144 0.02 1 435 40 40 TRP C C 174.95 0.4 1 436 40 40 TRP CA C 54.108 0.4 1 437 40 40 TRP CB C 32.015 0.4 1 438 40 40 TRP CD1 C 128.878 0.4 1 439 40 40 TRP CE3 C 120.687 0.4 1 440 40 40 TRP CZ2 C 114.827 0.4 1 441 40 40 TRP CZ3 C 122.307 0.4 1 442 40 40 TRP CH2 C 124.634 0.4 1 443 40 40 TRP N N 115.178 0.4 1 444 40 40 TRP NE1 N 129.374 0.4 1 445 41 41 THR H H 9.745 0.02 1 446 41 41 THR HA H 4.792 0.02 1 447 41 41 THR HB H 4.446 0.02 1 448 41 41 THR HG2 H 1.236 0.02 1 449 41 41 THR C C 176.198 0.4 1 450 41 41 THR CA C 60.159 0.4 1 451 41 41 THR CB C 72.099 0.4 1 452 41 41 THR CG2 C 21.004 0.4 1 453 41 41 THR N N 113.112 0.4 1 454 42 42 ASP H H 8.806 0.02 1 455 42 42 ASP HA H 4.695 0.02 1 456 42 42 ASP HB2 H 2.818 0.02 1 457 42 42 ASP HB3 H 2.763 0.02 1 458 42 42 ASP C C 176.787 0.4 1 459 42 42 ASP CA C 57.632 0.4 1 460 42 42 ASP CB C 40.789 0.4 1 461 42 42 ASP N N 121.361 0.4 1 462 43 43 SER H H 7.89 0.02 1 463 43 43 SER HA H 4.44 0.02 1 464 43 43 SER HB2 H 4.033 0.02 2 465 43 43 SER HB3 H 3.893 0.02 2 466 43 43 SER C C 174.963 0.4 1 467 43 43 SER CA C 59.078 0.4 1 468 43 43 SER CB C 63.502 0.4 1 469 43 43 SER N N 110.406 0.4 1 470 44 44 ASP H H 8.311 0.02 1 471 44 44 ASP HA H 5.12 0.02 1 472 44 44 ASP HB2 H 3.2 0.02 2 473 44 44 ASP HB3 H 2.679 0.02 2 474 44 44 ASP CA C 53.114 0.4 1 475 44 44 ASP CB C 42.208 0.4 1 476 44 44 ASP N N 125.045 0.4 1 477 45 45 PRO HA H 4.12 0.02 1 478 45 45 PRO HB2 H 1.209 0.02 1 479 45 45 PRO HB3 H 1.209 0.02 1 480 45 45 PRO HG2 H 1.847 0.02 1 481 45 45 PRO HG3 H 2.054 0.02 1 482 45 45 PRO HD2 H 3.986 0.02 1 483 45 45 PRO HD3 H 4.208 0.02 1 484 45 45 PRO CA C 62.257 0.4 1 485 45 45 PRO CB C 32.467 0.4 1 486 45 45 PRO CG C 27.195 0.4 1 487 45 45 PRO CD C 51.163 0.4 1 488 46 46 VAL HA H 3.771 0.02 1 489 46 46 VAL HB H 1.489 0.02 1 490 46 46 VAL HG1 H 0.534 0.02 1 491 46 46 VAL HG2 H 0.466 0.02 1 492 46 46 VAL C C 174.23 0.4 1 493 46 46 VAL CA C 60.682 0.4 1 494 46 46 VAL CB C 31.793 0.4 1 495 46 46 VAL CG1 C 21.017 0.4 1 496 46 46 VAL CG2 C 20.207 0.4 1 497 47 47 HIS H H 8.471 0.02 1 498 47 47 HIS HA H 5.271 0.02 1 499 47 47 HIS HB2 H 3.292 0.02 1 500 47 47 HIS HB3 H 2.602 0.02 1 501 47 47 HIS HD2 H 6.658 0.02 1 502 47 47 HIS HE1 H 7.625 0.02 1 503 47 47 HIS C C 173.385 0.4 1 504 47 47 HIS CA C 54.301 0.4 1 505 47 47 HIS CB C 33.322 0.4 1 506 47 47 HIS CD2 C 118.487 0.4 1 507 47 47 HIS CE1 C 137.914 0.4 1 508 47 47 HIS N N 126.294 0.4 1 509 48 48 GLY H H 9.051 0.02 1 510 48 48 GLY HA2 H 4.836 0.02 1 511 48 48 GLY HA3 H 3.277 0.02 1 512 48 48 GLY CA C 43.347 0.4 1 513 48 48 GLY N N 109.378 0.4 1 514 49 49 TYR H H 8.077 0.02 1 515 49 49 TYR HA H 4.958 0.02 1 516 49 49 TYR HB2 H 2.596 0.02 1 517 49 49 TYR HB3 H 2.342 0.02 1 518 49 49 TYR HD1 H 6.762 0.02 1 519 49 49 TYR HD2 H 6.762 0.02 1 520 49 49 TYR HE1 H 6.473 0.02 1 521 49 49 TYR HE2 H 6.473 0.02 1 522 49 49 TYR C C 173.526 0.4 1 523 49 49 TYR CA C 56.163 0.4 1 524 49 49 TYR CB C 44.799 0.4 1 525 49 49 TYR CD1 C 132.665 0.4 1 526 49 49 TYR CE1 C 119.366 0.4 1 527 49 49 TYR N N 119.584 0.4 1 528 50 50 TRP H H 8.54 0.02 1 529 50 50 TRP HA H 5.438 0.02 1 530 50 50 TRP HB2 H 2.959 0.02 1 531 50 50 TRP HB3 H 2.693 0.02 1 532 50 50 TRP HD1 H 6.777 0.02 1 533 50 50 TRP HE1 H 9.686 0.02 1 534 50 50 TRP HE3 H 7.495 0.02 1 535 50 50 TRP HZ2 H 7.77 0.02 1 536 50 50 TRP HZ3 H 7.078 0.02 1 537 50 50 TRP HH2 H 6.937 0.02 1 538 50 50 TRP C C 175.217 0.4 1 539 50 50 TRP CA C 56.633 0.4 1 540 50 50 TRP CB C 32.346 0.4 1 541 50 50 TRP CD1 C 123.792 0.4 1 542 50 50 TRP CE3 C 120.118 0.4 1 543 50 50 TRP CZ2 C 115.574 0.4 1 544 50 50 TRP CZ3 C 122.301 0.4 1 545 50 50 TRP CH2 C 123.989 0.4 1 546 50 50 TRP N N 119.487 0.4 1 547 50 50 TRP NE1 N 126.29 0.4 1 548 51 51 PHE H H 9.463 0.02 1 549 51 51 PHE HA H 4.799 0.02 1 550 51 51 PHE HB2 H 1.104 0.02 1 551 51 51 PHE HB3 H 2.797 0.02 1 552 51 51 PHE HD1 H 6.974 0.02 1 553 51 51 PHE HD2 H 6.974 0.02 1 554 51 51 PHE HE1 H 6.858 0.02 1 555 51 51 PHE HE2 H 6.858 0.02 1 556 51 51 PHE HZ H 6.907 0.02 1 557 51 51 PHE C C 175.755 0.4 1 558 51 51 PHE CA C 56.858 0.4 1 559 51 51 PHE CB C 43.998 0.4 1 560 51 51 PHE CD2 C 131.858 0.4 1 561 51 51 PHE CE2 C 131.838 0.4 1 562 51 51 PHE CZ C 128.588 0.4 1 563 51 51 PHE N N 122.018 0.4 1 564 52 52 ARG H H 9.005 0.02 1 565 52 52 ARG HA H 4.188 0.02 1 566 52 52 ARG HB2 H 1.796 0.02 1 567 52 52 ARG HB3 H 1.688 0.02 1 568 52 52 ARG HG2 H 1.562 0.02 1 569 52 52 ARG HG3 H 1.692 0.02 1 570 52 52 ARG HD2 H 3.135 0.02 1 571 52 52 ARG HD3 H 3.135 0.02 1 572 52 52 ARG HE H 7.473 0.02 1 573 52 52 ARG C C 177.01 0.4 1 574 52 52 ARG CA C 56.955 0.4 1 575 52 52 ARG CB C 30.44 0.4 1 576 52 52 ARG CG C 28.098 0.4 1 577 52 52 ARG CD C 43.455 0.4 1 578 52 52 ARG CZ C 171.779 0.4 1 579 52 52 ARG N N 120.083 0.4 1 580 52 52 ARG NE N 84.583 0.4 1 581 53 53 ALA H H 8.648 0.02 1 582 53 53 ALA HA H 4.341 0.02 1 583 53 53 ALA HB H 1.336 0.02 1 584 53 53 ALA C C 178.518 0.4 1 585 53 53 ALA CA C 54.742 0.4 1 586 53 53 ALA CB C 18.331 0.4 1 587 53 53 ALA N N 124.359 0.4 1 588 54 54 GLY HA2 H 4.17 0.02 2 589 54 54 GLY HA3 H 3.765 0.02 2 590 54 54 GLY C C 174.381 0.4 1 591 54 54 GLY CA C 45.114 0.4 1 592 55 55 ASP H H 8.246 0.02 1 593 55 55 ASP HA H 4.873 0.02 1 594 55 55 ASP HB2 H 3.29 0.02 2 595 55 55 ASP HB3 H 2.509 0.02 2 596 55 55 ASP C C 175.978 0.4 1 597 55 55 ASP CA C 54.132 0.4 1 598 55 55 ASP CB C 41.186 0.4 1 599 55 55 ASP N N 122.748 0.4 1 600 56 56 ARG H H 10.038 0.02 1 601 56 56 ARG HA H 4.586 0.02 1 602 56 56 ARG HB2 H 1.615 0.02 1 603 56 56 ARG HB3 H 1.615 0.02 1 604 56 56 ARG HG2 H 1.618 0.02 1 605 56 56 ARG HG3 H 1.618 0.02 1 606 56 56 ARG HD2 H 3.059 0.02 1 607 56 56 ARG HD3 H 3.184 0.02 1 608 56 56 ARG C C 175.026 0.4 1 609 56 56 ARG CA C 52.719 0.4 1 610 56 56 ARG CB C 30.957 0.4 1 611 56 56 ARG CG C 26.041 0.4 1 612 56 56 ARG CD C 43.326 0.4 1 613 56 56 ARG N N 121.134 0.4 1 614 57 57 PRO HA H 3.559 0.02 1 615 57 57 PRO HB2 H 1.136 0.02 1 616 57 57 PRO HB3 H 1.35 0.02 1 617 57 57 PRO HG2 H 0.548 0.02 1 618 57 57 PRO HG3 H 1.499 0.02 1 619 57 57 PRO HD2 H 3.574 0.02 1 620 57 57 PRO HD3 H 3.65 0.02 1 621 57 57 PRO C C 176.096 0.4 1 622 57 57 PRO CA C 64.379 0.4 1 623 57 57 PRO CB C 31.364 0.4 1 624 57 57 PRO CG C 26.813 0.4 1 625 57 57 PRO CD C 50.87 0.4 1 626 58 58 TYR H H 7.779 0.02 1 627 58 58 TYR HA H 4.342 0.02 1 628 58 58 TYR HB2 H 3.053 0.02 1 629 58 58 TYR HB3 H 2.985 0.02 1 630 58 58 TYR HD1 H 7.077 0.02 1 631 58 58 TYR HD2 H 7.077 0.02 1 632 58 58 TYR HE1 H 6.732 0.02 1 633 58 58 TYR HE2 H 6.732 0.02 1 634 58 58 TYR C C 175.598 0.4 1 635 58 58 TYR CA C 58.89 0.4 1 636 58 58 TYR CB C 37.004 0.4 1 637 58 58 TYR CD1 C 132.861 0.4 1 638 58 58 TYR CE1 C 118.276 0.4 1 639 58 58 TYR N N 112.946 0.4 1 640 59 59 GLN H H 7.729 0.02 1 641 59 59 GLN HA H 4.496 0.02 1 642 59 59 GLN HB2 H 1.942 0.02 2 643 59 59 GLN HB3 H 1.79 0.02 2 644 59 59 GLN HG2 H 2.158 0.02 1 645 59 59 GLN HG3 H 2.158 0.02 1 646 59 59 GLN HE21 H 7.62 0.02 2 647 59 59 GLN HE22 H 6.792 0.02 2 648 59 59 GLN C C 174.447 0.4 1 649 59 59 GLN CA C 56.935 0.4 1 650 59 59 GLN CB C 32.527 0.4 1 651 59 59 GLN CG C 33.844 0.4 1 652 59 59 GLN N N 116.845 0.4 1 653 59 59 GLN NE2 N 112.051 0.4 1 654 60 60 ASP H H 8.501 0.02 1 655 60 60 ASP HA H 4.919 0.02 1 656 60 60 ASP HB2 H 2.702 0.02 2 657 60 60 ASP HB3 H 2.442 0.02 2 658 60 60 ASP C C 174.312 0.4 1 659 60 60 ASP CA C 53.678 0.4 1 660 60 60 ASP CB C 43.577 0.4 1 661 60 60 ASP N N 120.04 0.4 1 662 61 61 ALA H H 8.564 0.02 1 663 61 61 ALA HA H 4.772 0.02 1 664 61 61 ALA HB H 1.327 0.02 1 665 61 61 ALA C C 176.035 0.4 1 666 61 61 ALA CA C 50.136 0.4 1 667 61 61 ALA CB C 17.686 0.4 1 668 61 61 ALA N N 123.125 0.4 1 669 62 62 PRO HA H 3.971 0.02 1 670 62 62 PRO HB2 H 0.913 0.02 1 671 62 62 PRO HB3 H 0.887 0.02 1 672 62 62 PRO HG2 H 1.694 0.02 1 673 62 62 PRO HG3 H 1.724 0.02 1 674 62 62 PRO HD2 H 4.38 0.02 1 675 62 62 PRO HD3 H 3.541 0.02 1 676 62 62 PRO C C 176.06 0.4 1 677 62 62 PRO CA C 62.265 0.4 1 678 62 62 PRO CB C 31.461 0.4 1 679 62 62 PRO CG C 26.697 0.4 1 680 62 62 PRO CD C 49.293 0.4 1 681 63 63 VAL H H 8.74 0.02 1 682 63 63 VAL HA H 4.182 0.02 1 683 63 63 VAL HB H 1.678 0.02 1 684 63 63 VAL HG1 H 0.896 0.02 1 685 63 63 VAL HG2 H 0.814 0.02 1 686 63 63 VAL C C 176.993 0.4 1 687 63 63 VAL CA C 62.174 0.4 1 688 63 63 VAL CB C 31.596 0.4 1 689 63 63 VAL CG1 C 22.975 0.4 1 690 63 63 VAL CG2 C 19.667 0.4 1 691 63 63 VAL N N 111.063 0.4 1 692 64 64 ALA H H 7.406 0.02 1 693 64 64 ALA HA H 4.738 0.02 1 694 64 64 ALA HB H 1.313 0.02 1 695 64 64 ALA C C 174.948 0.4 1 696 64 64 ALA CA C 51.641 0.4 1 697 64 64 ALA CB C 22.74 0.4 1 698 64 64 ALA N N 118.502 0.4 1 699 65 65 THR H H 9.181 0.02 1 700 65 65 THR HA H 4.927 0.02 1 701 65 65 THR HB H 4.21 0.02 1 702 65 65 THR HG2 H 1.011 0.02 1 703 65 65 THR C C 170.504 0.4 1 704 65 65 THR CA C 60.319 0.4 1 705 65 65 THR CB C 68.421 0.4 1 706 65 65 THR CG2 C 18.267 0.4 1 707 65 65 THR N N 115.886 0.4 1 708 66 66 ASN H H 7.764 0.02 1 709 66 66 ASN HA H 5.011 0.02 1 710 66 66 ASN HB2 H 3.366 0.02 1 711 66 66 ASN HB3 H 2.742 0.02 1 712 66 66 ASN HD21 H 7.71 0.02 1 713 66 66 ASN C C 174.87 0.4 1 714 66 66 ASN CA C 52.575 0.4 1 715 66 66 ASN CB C 38.216 0.4 1 716 66 66 ASN N N 123.001 0.4 1 717 66 66 ASN ND2 N 112.467 0.4 1 718 67 67 ASN H H 8.594 0.02 1 719 67 67 ASN HA H 4.539 0.02 1 720 67 67 ASN HB2 H 1.786 0.02 1 721 67 67 ASN HB3 H 2.872 0.02 1 722 67 67 ASN HD21 H 7.191 0.02 1 723 67 67 ASN HD22 H 6.931 0.02 1 724 67 67 ASN C C 174.631 0.4 1 725 67 67 ASN CA C 50.029 0.4 1 726 67 67 ASN CB C 38.237 0.4 1 727 67 67 ASN N N 122.088 0.4 1 728 67 67 ASN ND2 N 110.657 0.4 1 729 68 68 PRO HA H 4.364 0.02 1 730 68 68 PRO HB2 H 2.315 0.02 1 731 68 68 PRO HB3 H 2.028 0.02 1 732 68 68 PRO HG2 H 2.08 0.02 1 733 68 68 PRO HG3 H 1.977 0.02 1 734 68 68 PRO HD2 H 4.242 0.02 1 735 68 68 PRO HD3 H 3.911 0.02 1 736 68 68 PRO C C 176.76 0.4 1 737 68 68 PRO CA C 63.992 0.4 1 738 68 68 PRO CB C 32.287 0.4 1 739 68 68 PRO CG C 26.846 0.4 1 740 68 68 PRO CD C 51.163 0.4 1 741 69 69 ASP H H 7.571 0.02 1 742 69 69 ASP HA H 4.688 0.02 1 743 69 69 ASP HB2 H 2.819 0.02 1 744 69 69 ASP HB3 H 2.406 0.02 1 745 69 69 ASP C C 175.066 0.4 1 746 69 69 ASP CA C 54.368 0.4 1 747 69 69 ASP CB C 41.587 0.4 1 748 69 69 ASP N N 116.127 0.4 1 749 70 70 ARG H H 7.103 0.02 1 750 70 70 ARG HA H 4.565 0.02 1 751 70 70 ARG HB2 H 1.566 0.02 1 752 70 70 ARG HB3 H 1.987 0.02 1 753 70 70 ARG HG2 H 1.672 0.02 1 754 70 70 ARG HG3 H 1.548 0.02 1 755 70 70 ARG HD2 H 3.309 0.02 1 756 70 70 ARG HD3 H 3.398 0.02 1 757 70 70 ARG HE H 7.792 0.02 1 758 70 70 ARG C C 173.665 0.4 1 759 70 70 ARG CA C 52.701 0.4 1 760 70 70 ARG CB C 31.194 0.4 1 761 70 70 ARG CG C 26.757 0.4 1 762 70 70 ARG CD C 41.709 0.4 1 763 70 70 ARG CZ C 171.418 0.4 1 764 70 70 ARG N N 121.066 0.4 1 765 70 70 ARG NE N 83.858 0.4 1 766 71 71 GLU H H 8.564 0.02 1 767 71 71 GLU HA H 4.213 0.02 1 768 71 71 GLU HB2 H 1.947 0.02 1 769 71 71 GLU HB3 H 1.947 0.02 1 770 71 71 GLU HG2 H 2.341 0.02 1 771 71 71 GLU HG3 H 2.295 0.02 1 772 71 71 GLU C C 176.232 0.4 1 773 71 71 GLU CA C 56.668 0.4 1 774 71 71 GLU CB C 30.372 0.4 1 775 71 71 GLU CG C 36.361 0.4 1 776 71 71 GLU N N 126.691 0.4 1 777 72 72 VAL H H 8.024 0.02 1 778 72 72 VAL HA H 4.575 0.02 1 779 72 72 VAL HB H 1.958 0.02 1 780 72 72 VAL HG1 H 0.847 0.02 1 781 72 72 VAL HG2 H 0.873 0.02 1 782 72 72 VAL C C 176.764 0.4 1 783 72 72 VAL CA C 59.551 0.4 1 784 72 72 VAL CB C 34.405 0.4 1 785 72 72 VAL CG1 C 22.017 0.4 1 786 72 72 VAL CG2 C 19.121 0.4 1 787 72 72 VAL N N 115.857 0.4 1 788 73 73 GLN H H 7.832 0.02 1 789 73 73 GLN HA H 3.839 0.02 1 790 73 73 GLN HB2 H 2.051 0.02 1 791 73 73 GLN HB3 H 2.217 0.02 1 792 73 73 GLN HG2 H 2.229 0.02 1 793 73 73 GLN HG3 H 2.28 0.02 1 794 73 73 GLN HE21 H 7.956 0.02 1 795 73 73 GLN HE22 H 6.938 0.02 1 796 73 73 GLN C C 176.858 0.4 1 797 73 73 GLN CA C 56.598 0.4 1 798 73 73 GLN CB C 27.606 0.4 1 799 73 73 GLN CG C 33.12 0.4 1 800 73 73 GLN N N 121.501 0.4 1 801 73 73 GLN NE2 N 112.894 0.4 1 802 74 74 ALA H H 8.895 0.02 1 803 74 74 ALA HA H 4.049 0.02 1 804 74 74 ALA HB H 1.478 0.02 1 805 74 74 ALA C C 181.069 0.4 1 806 74 74 ALA CA C 55.407 0.4 1 807 74 74 ALA CB C 18.186 0.4 1 808 74 74 ALA N N 128.532 0.4 1 809 75 75 GLU H H 8.934 0.02 1 810 75 75 GLU HA H 4.173 0.02 1 811 75 75 GLU HB2 H 2.015 0.02 1 812 75 75 GLU HB3 H 2.015 0.02 1 813 75 75 GLU HG2 H 2.331 0.02 1 814 75 75 GLU HG3 H 2.331 0.02 1 815 75 75 GLU C C 177.336 0.4 1 816 75 75 GLU CA C 58.614 0.4 1 817 75 75 GLU CB C 30.096 0.4 1 818 75 75 GLU CG C 37.2 0.4 1 819 75 75 GLU N N 112.73 0.4 1 820 76 76 THR H H 7.418 0.02 1 821 76 76 THR HA H 4.26 0.02 1 822 76 76 THR HB H 3.875 0.02 1 823 76 76 THR HG2 H 0.351 0.02 1 824 76 76 THR C C 175.031 0.4 1 825 76 76 THR CA C 62.365 0.4 1 826 76 76 THR CB C 68.788 0.4 1 827 76 76 THR CG2 C 21.669 0.4 1 828 76 76 THR N N 106.398 0.4 1 829 77 77 GLN H H 7.516 0.02 1 830 77 77 GLN HA H 4.165 0.02 1 831 77 77 GLN HB2 H 2.085 0.02 1 832 77 77 GLN HB3 H 2.085 0.02 1 833 77 77 GLN HG2 H 2.398 0.02 1 834 77 77 GLN HG3 H 2.398 0.02 1 835 77 77 GLN HE21 H 6.894 0.02 1 836 77 77 GLN HE22 H 7.446 0.02 1 837 77 77 GLN C C 177.4 0.4 1 838 77 77 GLN CA C 57.81 0.4 1 839 77 77 GLN CB C 28.259 0.4 1 840 77 77 GLN CG C 33.372 0.4 1 841 77 77 GLN N N 125.459 0.4 1 842 77 77 GLN NE2 N 111.349 0.4 1 843 78 78 GLY H H 9.345 0.02 1 844 78 78 GLY HA2 H 4.269 0.02 1 845 78 78 GLY HA3 H 3.724 0.02 1 846 78 78 GLY C C 174.27 0.4 1 847 78 78 GLY CA C 46.014 0.4 1 848 78 78 GLY N N 116.01 0.4 1 849 79 79 ARG H H 7.973 0.02 1 850 79 79 ARG HA H 4.479 0.02 1 851 79 79 ARG HB2 H 2.493 0.02 2 852 79 79 ARG HB3 H 1.719 0.02 2 853 79 79 ARG HG2 H 1.402 0.02 1 854 79 79 ARG HG3 H 1.662 0.02 1 855 79 79 ARG HD2 H 3.634 0.02 2 856 79 79 ARG HD3 H 3.376 0.02 2 857 79 79 ARG HE H 6.672 0.02 1 858 79 79 ARG HH12 H 10.281 0.02 1 859 79 79 ARG HH22 H 9.579 0.02 1 860 79 79 ARG C C 176.248 0.4 1 861 79 79 ARG CA C 57.88 0.4 1 862 79 79 ARG CB C 31.021 0.4 1 863 79 79 ARG CG C 29.795 0.4 1 864 79 79 ARG CD C 42.223 0.4 1 865 79 79 ARG CZ C 172.67 0.4 1 866 79 79 ARG N N 118.17 0.4 1 867 79 79 ARG NE N 81.444 0.4 1 868 80 80 PHE H H 8.105 0.02 1 869 80 80 PHE HA H 5.396 0.02 1 870 80 80 PHE HB2 H 3.281 0.02 1 871 80 80 PHE HB3 H 2.319 0.02 1 872 80 80 PHE HD1 H 6.789 0.02 1 873 80 80 PHE HD2 H 6.789 0.02 1 874 80 80 PHE HE1 H 6.815 0.02 1 875 80 80 PHE HE2 H 6.815 0.02 1 876 80 80 PHE HZ H 6.992 0.02 1 877 80 80 PHE C C 175.686 0.4 1 878 80 80 PHE CA C 55.799 0.4 1 879 80 80 PHE CB C 39.633 0.4 1 880 80 80 PHE CD2 C 129.662 0.4 1 881 80 80 PHE CE2 C 131.889 0.4 1 882 80 80 PHE CZ C 130.164 0.4 1 883 80 80 PHE N N 121.381 0.4 1 884 81 81 GLN H H 9.193 0.02 1 885 81 81 GLN HA H 4.768 0.02 1 886 81 81 GLN HB2 H 1.808 0.02 1 887 81 81 GLN HB3 H 1.896 0.02 1 888 81 81 GLN HG2 H 2.071 0.02 1 889 81 81 GLN HG3 H 2.1 0.02 1 890 81 81 GLN HE21 H 6.821 0.02 1 891 81 81 GLN HE22 H 7.463 0.02 1 892 81 81 GLN C C 174.101 0.4 1 893 81 81 GLN CA C 54.286 0.4 1 894 81 81 GLN CB C 33.154 0.4 1 895 81 81 GLN CG C 33.893 0.4 1 896 81 81 GLN N N 121.739 0.4 1 897 81 81 GLN NE2 N 111.35 0.4 1 898 82 82 LEU H H 9.197 0.02 1 899 82 82 LEU HA H 4.788 0.02 1 900 82 82 LEU HB2 H 1.881 0.02 1 901 82 82 LEU HB3 H 1.287 0.02 1 902 82 82 LEU HG H 1.677 0.02 1 903 82 82 LEU HD1 H 1.006 0.02 1 904 82 82 LEU HD2 H 1.009 0.02 1 905 82 82 LEU C C 176.149 0.4 1 906 82 82 LEU CA C 54.368 0.4 1 907 82 82 LEU CB C 42.125 0.4 1 908 82 82 LEU CG C 27.925 0.4 1 909 82 82 LEU CD1 C 25.58 0.4 1 910 82 82 LEU CD2 C 25.815 0.4 1 911 82 82 LEU N N 127.952 0.4 1 912 83 83 LEU H H 8.389 0.02 1 913 83 83 LEU HA H 4.29 0.02 1 914 83 83 LEU HB2 H 1.457 0.02 1 915 83 83 LEU HB3 H 1.544 0.02 1 916 83 83 LEU HG H 1.43 0.02 1 917 83 83 LEU HD1 H 0.747 0.02 1 918 83 83 LEU HD2 H 0.71 0.02 1 919 83 83 LEU C C 177.965 0.4 1 920 83 83 LEU CA C 55.382 0.4 1 921 83 83 LEU CB C 42.775 0.4 1 922 83 83 LEU CG C 26.879 0.4 1 923 83 83 LEU CD1 C 25.236 0.4 1 924 83 83 LEU CD2 C 22.708 0.4 1 925 83 83 LEU N N 125.737 0.4 1 926 84 84 GLY H H 8.006 0.02 1 927 84 84 GLY HA2 H 4.086 0.02 2 928 84 84 GLY HA3 H 3.926 0.02 2 929 84 84 GLY C C 173.364 0.4 1 930 84 84 GLY CA C 45.184 0.4 1 931 84 84 GLY N N 107.646 0.4 1 932 85 85 ASP H H 8.564 0.02 1 933 85 85 ASP HA H 4.564 0.02 1 934 85 85 ASP HB2 H 2.897 0.02 2 935 85 85 ASP HB3 H 2.72 0.02 2 936 85 85 ASP CA C 52.728 0.4 1 937 85 85 ASP CB C 41.168 0.4 1 938 85 85 ASP N N 120.852 0.4 1 939 86 86 ILE HA H 4.261 0.02 1 940 86 86 ILE HB H 1.832 0.02 1 941 86 86 ILE HG12 H 1.29 0.02 1 942 86 86 ILE HG13 H 1.29 0.02 1 943 86 86 ILE HG2 H 0.84 0.02 1 944 86 86 ILE HD1 H 0.78 0.02 1 945 86 86 ILE C C 176.282 0.4 1 946 86 86 ILE CA C 62.669 0.4 1 947 86 86 ILE CB C 37.039 0.4 1 948 86 86 ILE CG1 C 26.243 0.4 1 949 86 86 ILE CG2 C 17.968 0.4 1 950 86 86 ILE CD1 C 12.89 0.4 1 951 87 87 TRP H H 8.037 0.02 1 952 87 87 TRP HA H 4.694 0.02 1 953 87 87 TRP HB2 H 3.521 0.02 1 954 87 87 TRP HB3 H 3.312 0.02 1 955 87 87 TRP HD1 H 7.317 0.02 1 956 87 87 TRP HE1 H 10.218 0.02 1 957 87 87 TRP HE3 H 7.699 0.02 1 958 87 87 TRP HZ2 H 7.509 0.02 1 959 87 87 TRP HZ3 H 7.085 0.02 1 960 87 87 TRP HH2 H 7.192 0.02 1 961 87 87 TRP C C 176.996 0.4 1 962 87 87 TRP CA C 57.589 0.4 1 963 87 87 TRP CB C 28.803 0.4 1 964 87 87 TRP CD1 C 127.477 0.4 1 965 87 87 TRP CE3 C 121.308 0.4 1 966 87 87 TRP CZ2 C 114.14 0.4 1 967 87 87 TRP CZ3 C 122.133 0.4 1 968 87 87 TRP CH2 C 124.584 0.4 1 969 87 87 TRP N N 119.656 0.4 1 970 87 87 TRP NE1 N 129.018 0.4 1 971 88 88 SER H H 7.711 0.02 1 972 88 88 SER HA H 4.707 0.02 1 973 88 88 SER HB2 H 4.059 0.02 1 974 88 88 SER HB3 H 3.913 0.02 1 975 88 88 SER C C 172.948 0.4 1 976 88 88 SER CA C 57.447 0.4 1 977 88 88 SER CB C 64.448 0.4 1 978 88 88 SER N N 116.68 0.4 1 979 89 89 ASN H H 7.878 0.02 1 980 89 89 ASN HB2 H 2.795 0.02 1 981 89 89 ASN HB3 H 2.673 0.02 1 982 89 89 ASN HD21 H 6.506 0.02 1 983 89 89 ASN HD22 H 7.269 0.02 1 984 89 89 ASN C C 173.062 0.4 1 985 89 89 ASN CA C 53.487 0.4 1 986 89 89 ASN CB C 34.737 0.4 1 987 89 89 ASN N N 117.294 0.4 1 988 89 89 ASN ND2 N 112.16 0.4 1 989 90 90 ASP H H 7.273 0.02 1 990 90 90 ASP HA H 5.026 0.02 1 991 90 90 ASP HB2 H 2.987 0.02 1 992 90 90 ASP HB3 H 2.423 0.02 1 993 90 90 ASP C C 175.551 0.4 1 994 90 90 ASP CA C 53.343 0.4 1 995 90 90 ASP CB C 42.4 0.4 1 996 90 90 ASP N N 118.125 0.4 1 997 91 91 CYS H H 8.093 0.02 1 998 91 91 CYS HA H 4.611 0.02 1 999 91 91 CYS HB2 H 2.637 0.02 1 1000 91 91 CYS HB3 H 2.637 0.02 1 1001 91 91 CYS C C 174.034 0.4 1 1002 91 91 CYS CA C 53.609 0.4 1 1003 91 91 CYS CB C 42.189 0.4 1 1004 91 91 CYS N N 119.851 0.4 1 1005 92 92 SER H H 8.933 0.02 1 1006 92 92 SER HA H 4.5 0.02 1 1007 92 92 SER HB2 H 3.596 0.02 1 1008 92 92 SER HB3 H 3.829 0.02 1 1009 92 92 SER C C 172.046 0.4 1 1010 92 92 SER CA C 61.665 0.4 1 1011 92 92 SER CB C 63.368 0.4 1 1012 92 92 SER N N 118.921 0.4 1 1013 93 93 LEU H H 7.964 0.02 1 1014 93 93 LEU HA H 4.829 0.02 1 1015 93 93 LEU HB2 H 0.893 0.02 1 1016 93 93 LEU HB3 H 0.667 0.02 1 1017 93 93 LEU HG H 0.676 0.02 1 1018 93 93 LEU HD1 H 0.133 0.02 1 1019 93 93 LEU HD2 H -0.521 0.02 1 1020 93 93 LEU C C 174.219 0.4 1 1021 93 93 LEU CA C 52.706 0.4 1 1022 93 93 LEU CB C 46.056 0.4 1 1023 93 93 LEU CG C 26.284 0.4 1 1024 93 93 LEU CD1 C 22.348 0.4 1 1025 93 93 LEU CD2 C 24.048 0.4 1 1026 93 93 LEU N N 126.402 0.4 1 1027 94 94 SER H H 8.905 0.02 1 1028 94 94 SER HA H 5.1 0.02 1 1029 94 94 SER HB2 H 3.675 0.02 1 1030 94 94 SER HB3 H 3.675 0.02 1 1031 94 94 SER C C 173.172 0.4 1 1032 94 94 SER CA C 56.358 0.4 1 1033 94 94 SER CB C 64.656 0.4 1 1034 94 94 SER N N 120.253 0.4 1 1035 95 95 ILE H H 8.446 0.02 1 1036 95 95 ILE HA H 4.032 0.02 1 1037 95 95 ILE HB H 1.172 0.02 1 1038 95 95 ILE HG12 H 0.523 0.02 1 1039 95 95 ILE HG13 H -1.046 0.02 1 1040 95 95 ILE HG2 H 0.184 0.02 1 1041 95 95 ILE HD1 H -0.095 0.02 1 1042 95 95 ILE C C 174.416 0.4 1 1043 95 95 ILE CA C 60.832 0.4 1 1044 95 95 ILE CB C 40.485 0.4 1 1045 95 95 ILE CG1 C 25.395 0.4 1 1046 95 95 ILE CG2 C 15.532 0.4 1 1047 95 95 ILE CD1 C 13.324 0.4 1 1048 95 95 ILE N N 125.178 0.4 1 1049 96 96 ARG H H 8.183 0.02 1 1050 96 96 ARG HA H 4.724 0.02 1 1051 96 96 ARG HB2 H 1.714 0.02 1 1052 96 96 ARG HB3 H 1.714 0.02 1 1053 96 96 ARG HG2 H 1.659 0.02 1 1054 96 96 ARG HG3 H 1.548 0.02 1 1055 96 96 ARG HD2 H 3.149 0.02 1 1056 96 96 ARG HD3 H 3.149 0.02 1 1057 96 96 ARG C C 174.266 0.4 1 1058 96 96 ARG CA C 53.621 0.4 1 1059 96 96 ARG CB C 32.638 0.4 1 1060 96 96 ARG CG C 27.065 0.4 1 1061 96 96 ARG CD C 43.341 0.4 1 1062 96 96 ARG N N 125.511 0.4 1 1063 97 97 ASP H H 7.778 0.02 1 1064 97 97 ASP HA H 3.814 0.02 1 1065 97 97 ASP HB2 H 2.351 0.02 1 1066 97 97 ASP HB3 H 2.818 0.02 1 1067 97 97 ASP C C 175.399 0.4 1 1068 97 97 ASP CA C 53.804 0.4 1 1069 97 97 ASP CB C 39.475 0.4 1 1070 97 97 ASP N N 119.351 0.4 1 1071 98 98 ALA H H 8.266 0.02 1 1072 98 98 ALA HA H 3.785 0.02 1 1073 98 98 ALA HB H 1.147 0.02 1 1074 98 98 ALA C C 178.091 0.4 1 1075 98 98 ALA CA C 53.725 0.4 1 1076 98 98 ALA CB C 19.447 0.4 1 1077 98 98 ALA N N 118.384 0.4 1 1078 99 99 ARG H H 9.183 0.02 1 1079 99 99 ARG HA H 4.926 0.02 1 1080 99 99 ARG HB2 H 1.542 0.02 1 1081 99 99 ARG HB3 H 2.142 0.02 1 1082 99 99 ARG HG2 H 1.891 0.02 1 1083 99 99 ARG HG3 H 1.852 0.02 1 1084 99 99 ARG HD2 H 3.178 0.02 1 1085 99 99 ARG HD3 H 3.178 0.02 1 1086 99 99 ARG C C 177.543 0.4 1 1087 99 99 ARG CA C 53.133 0.4 1 1088 99 99 ARG CB C 33.527 0.4 1 1089 99 99 ARG CG C 26.347 0.4 1 1090 99 99 ARG CD C 43.495 0.4 1 1091 99 99 ARG N N 122.526 0.4 1 1092 100 100 LYS H H 9.286 0.02 1 1093 100 100 LYS HA H 3.697 0.02 1 1094 100 100 LYS HB2 H 1.816 0.02 1 1095 100 100 LYS HB3 H 1.816 0.02 1 1096 100 100 LYS HG2 H 1.31 0.02 1 1097 100 100 LYS HG3 H 1.579 0.02 1 1098 100 100 LYS HD2 H 1.701 0.02 1 1099 100 100 LYS HD3 H 1.701 0.02 1 1100 100 100 LYS HE2 H 3.003 0.02 1 1101 100 100 LYS HE3 H 3.003 0.02 1 1102 100 100 LYS C C 179.642 0.4 1 1103 100 100 LYS CA C 61.137 0.4 1 1104 100 100 LYS CB C 31.79 0.4 1 1105 100 100 LYS CG C 25.737 0.4 1 1106 100 100 LYS CD C 29.429 0.4 1 1107 100 100 LYS CE C 41.575 0.4 1 1108 100 100 LYS N N 123.151 0.4 1 1109 101 101 ARG H H 8.12 0.02 1 1110 101 101 ARG HA H 4.204 0.02 1 1111 101 101 ARG HB2 H 1.94 0.02 2 1112 101 101 ARG HB3 H 1.838 0.02 2 1113 101 101 ARG HG2 H 1.677 0.02 1 1114 101 101 ARG HG3 H 1.677 0.02 1 1115 101 101 ARG HD2 H 3.171 0.02 1 1116 101 101 ARG HD3 H 3.171 0.02 1 1117 101 101 ARG C C 175.854 0.4 1 1118 101 101 ARG CA C 57.333 0.4 1 1119 101 101 ARG CB C 29.116 0.4 1 1120 101 101 ARG CG C 27.187 0.4 1 1121 101 101 ARG CD C 42.949 0.4 1 1122 101 101 ARG N N 114.463 0.4 1 1123 102 102 ASP H H 8.203 0.02 1 1124 102 102 ASP HA H 4.542 0.02 1 1125 102 102 ASP HB2 H 2.723 0.02 1 1126 102 102 ASP HB3 H 2.966 0.02 1 1127 102 102 ASP C C 177.367 0.4 1 1128 102 102 ASP CA C 55.304 0.4 1 1129 102 102 ASP CB C 40.847 0.4 1 1130 102 102 ASP N N 119.04 0.4 1 1131 103 103 LYS H H 7.364 0.02 1 1132 103 103 LYS HA H 4.226 0.02 1 1133 103 103 LYS HB2 H 1.95 0.02 1 1134 103 103 LYS HB3 H 1.875 0.02 1 1135 103 103 LYS HG2 H 1.516 0.02 1 1136 103 103 LYS HG3 H 1.649 0.02 1 1137 103 103 LYS HD2 H 1.707 0.02 1 1138 103 103 LYS HD3 H 1.773 0.02 1 1139 103 103 LYS HE2 H 2.948 0.02 1 1140 103 103 LYS HE3 H 2.948 0.02 1 1141 103 103 LYS C C 175.612 0.4 1 1142 103 103 LYS CA C 56.917 0.4 1 1143 103 103 LYS CB C 32.965 0.4 1 1144 103 103 LYS CG C 24.657 0.4 1 1145 103 103 LYS CD C 29.809 0.4 1 1146 103 103 LYS CE C 42.19 0.4 1 1147 103 103 LYS N N 120.369 0.4 1 1148 104 104 GLY H H 8.561 0.02 1 1149 104 104 GLY HA2 H 4.488 0.02 1 1150 104 104 GLY HA3 H 3.88 0.02 1 1151 104 104 GLY C C 171.555 0.4 1 1152 104 104 GLY CA C 44.146 0.4 1 1153 104 104 GLY N N 113.321 0.4 1 1154 105 105 SER H H 8.236 0.02 1 1155 105 105 SER HA H 6.027 0.02 1 1156 105 105 SER HB2 H 3.822 0.02 1 1157 105 105 SER HB3 H 3.672 0.02 1 1158 105 105 SER C C 173.952 0.4 1 1159 105 105 SER CA C 57.367 0.4 1 1160 105 105 SER CB C 65.117 0.4 1 1161 105 105 SER N N 113.96 0.4 1 1162 106 106 TYR H H 9.789 0.02 1 1163 106 106 TYR HA H 5.66 0.02 1 1164 106 106 TYR HB2 H 2.854 0.02 1 1165 106 106 TYR HB3 H 3.312 0.02 1 1166 106 106 TYR HD1 H 6.931 0.02 1 1167 106 106 TYR HD2 H 6.931 0.02 1 1168 106 106 TYR HE1 H 6.591 0.02 1 1169 106 106 TYR HE2 H 6.591 0.02 1 1170 106 106 TYR HH H 9.721 0.02 1 1171 106 106 TYR C C 174.501 0.4 1 1172 106 106 TYR CA C 57.725 0.4 1 1173 106 106 TYR CB C 43.511 0.4 1 1174 106 106 TYR CD1 C 133.036 0.4 1 1175 106 106 TYR CE1 C 117.393 0.4 1 1176 106 106 TYR N N 124.183 0.4 1 1177 107 107 PHE H H 9.693 0.02 1 1178 107 107 PHE HA H 6.111 0.02 1 1179 107 107 PHE HB2 H 3.383 0.02 1 1180 107 107 PHE HB3 H 3.034 0.02 1 1181 107 107 PHE HD1 H 6.977 0.02 1 1182 107 107 PHE HD2 H 6.977 0.02 1 1183 107 107 PHE HE1 H 7.219 0.02 1 1184 107 107 PHE HE2 H 7.219 0.02 1 1185 107 107 PHE HZ H 6.604 0.02 1 1186 107 107 PHE C C 172.01 0.4 1 1187 107 107 PHE CA C 55.326 0.4 1 1188 107 107 PHE CB C 43.308 0.4 1 1189 107 107 PHE CD1 C 132.44 0.4 1 1190 107 107 PHE CE1 C 131.424 0.4 1 1191 107 107 PHE CZ C 129.156 0.4 1 1192 107 107 PHE N N 117.893 0.4 1 1193 108 108 PHE H H 8.631 0.02 1 1194 108 108 PHE HA H 4.691 0.02 1 1195 108 108 PHE HB2 H 1.017 0.02 1 1196 108 108 PHE HB3 H 2.113 0.02 1 1197 108 108 PHE HZ H 6.423 0.02 1 1198 108 108 PHE C C 173.241 0.4 1 1199 108 108 PHE CA C 55.691 0.4 1 1200 108 108 PHE CB C 40.819 0.4 1 1201 108 108 PHE CZ C 128.812 0.4 1 1202 108 108 PHE N N 124.4 0.4 1 1203 109 109 ARG H H 8.508 0.02 1 1204 109 109 ARG HA H 5.28 0.02 1 1205 109 109 ARG HB3 H 1.653 0.02 1 1206 109 109 ARG HG2 H 1.48 0.02 1 1207 109 109 ARG HG3 H 1.027 0.02 1 1208 109 109 ARG HD2 H 2.739 0.02 2 1209 109 109 ARG HD3 H 2.626 0.02 2 1210 109 109 ARG HE H 8.414 0.02 1 1211 109 109 ARG C C 171.038 0.4 1 1212 109 109 ARG CA C 53.557 0.4 1 1213 109 109 ARG CB C 34.8 0.4 1 1214 109 109 ARG CG C 28.743 0.4 1 1215 109 109 ARG CD C 43.825 0.4 1 1216 109 109 ARG CZ C 171.404 0.4 1 1217 109 109 ARG N N 128.514 0.4 1 1218 109 109 ARG NE N 83.995 0.4 1 1219 110 110 LEU H H 8.673 0.02 1 1220 110 110 LEU HA H 4.924 0.02 1 1221 110 110 LEU HB2 H 1.387 0.02 1 1222 110 110 LEU HB3 H 1.778 0.02 1 1223 110 110 LEU HG H 1.224 0.02 1 1224 110 110 LEU HD1 H 0.479 0.02 1 1225 110 110 LEU HD2 H 0.54 0.02 1 1226 110 110 LEU C C 175.266 0.4 1 1227 110 110 LEU CA C 52.235 0.4 1 1228 110 110 LEU CB C 47.831 0.4 1 1229 110 110 LEU CG C 27.439 0.4 1 1230 110 110 LEU CD1 C 24.043 0.4 1 1231 110 110 LEU CD2 C 27.282 0.4 1 1232 110 110 LEU N N 127.455 0.4 1 1233 111 111 GLU H H 9.157 0.02 1 1234 111 111 GLU HA H 5.107 0.02 1 1235 111 111 GLU HG2 H 2.236 0.02 1 1236 111 111 GLU HG3 H 2.236 0.02 1 1237 111 111 GLU C C 174.451 0.4 1 1238 111 111 GLU CA C 55.373 0.4 1 1239 111 111 GLU CG C 36.87 0.4 1 1240 111 111 GLU N N 122.787 0.4 1 1241 112 112 ARG H H 9.066 0.02 1 1242 112 112 ARG HA H 4.654 0.02 1 1243 112 112 ARG HB2 H 1.421 0.02 2 1244 112 112 ARG HB3 H 1.108 0.02 2 1245 112 112 ARG HD2 H 2.2 0.02 2 1246 112 112 ARG HD3 H 1.69 0.02 2 1247 112 112 ARG HE H 6.746 0.02 1 1248 112 112 ARG C C 175.184 0.4 1 1249 112 112 ARG CA C 56.072 0.4 1 1250 112 112 ARG CB C 32.561 0.4 1 1251 112 112 ARG CD C 43.242 0.4 1 1252 112 112 ARG CZ C 170.398 0.4 1 1253 112 112 ARG N N 124.402 0.4 1 1254 112 112 ARG NE N 85.553 0.4 1 1255 113 113 GLY H H 9.811 0.02 1 1256 113 113 GLY HA2 H 4.315 0.02 1 1257 113 113 GLY HA3 H 3.721 0.02 1 1258 113 113 GLY C C 175.879 0.4 1 1259 113 113 GLY CA C 46.962 0.4 1 1260 113 113 GLY N N 117.854 0.4 1 1261 114 114 SER H H 9.239 0.02 1 1262 114 114 SER HA H 4.524 0.02 1 1263 114 114 SER HB2 H 4.175 0.02 2 1264 114 114 SER HB3 H 4.008 0.02 2 1265 114 114 SER C C 174.161 0.4 1 1266 114 114 SER CA C 59.209 0.4 1 1267 114 114 SER CB C 63.833 0.4 1 1268 114 114 SER N N 122.881 0.4 1 1269 115 115 MET H H 8.576 0.02 1 1270 115 115 MET HA H 4.537 0.02 1 1271 115 115 MET HB2 H 2.465 0.02 1 1272 115 115 MET HB3 H 2.783 0.02 1 1273 115 115 MET HG2 H 2.325 0.02 1 1274 115 115 MET HG3 H 2.957 0.02 1 1275 115 115 MET HE H 2.097 0.02 1 1276 115 115 MET C C 174.575 0.4 1 1277 115 115 MET CA C 56.236 0.4 1 1278 115 115 MET CB C 32.707 0.4 1 1279 115 115 MET CG C 31.855 0.4 1 1280 115 115 MET CE C 17.759 0.4 1 1281 115 115 MET N N 126.422 0.4 1 1282 116 116 LYS H H 8.308 0.02 1 1283 116 116 LYS HA H 5.21 0.02 1 1284 116 116 LYS HB2 H 1.74 0.02 2 1285 116 116 LYS HB3 H 1.683 0.02 2 1286 116 116 LYS HG2 H 1.376 0.02 2 1287 116 116 LYS HG3 H 1.281 0.02 2 1288 116 116 LYS HD2 H 1.589 0.02 1 1289 116 116 LYS HD3 H 1.589 0.02 1 1290 116 116 LYS HE2 H 2.953 0.02 1 1291 116 116 LYS HE3 H 2.953 0.02 1 1292 116 116 LYS C C 175.518 0.4 1 1293 116 116 LYS CA C 54.922 0.4 1 1294 116 116 LYS CB C 36.044 0.4 1 1295 116 116 LYS CG C 25.415 0.4 1 1296 116 116 LYS CD C 29.739 0.4 1 1297 116 116 LYS CE C 42.574 0.4 1 1298 116 116 LYS N N 126.969 0.4 1 1299 117 117 TRP H H 9.309 0.02 1 1300 117 117 TRP HA H 4.428 0.02 1 1301 117 117 TRP HB2 H 2.686 0.02 2 1302 117 117 TRP HB3 H 2.622 0.02 2 1303 117 117 TRP HD1 H 4.595 0.02 1 1304 117 117 TRP HE1 H 8.249 0.02 1 1305 117 117 TRP HE3 H 6.969 0.02 1 1306 117 117 TRP HZ2 H 5.439 0.02 1 1307 117 117 TRP HZ3 H 6.385 0.02 1 1308 117 117 TRP HH2 H 5.423 0.02 1 1309 117 117 TRP C C 175.423 0.4 1 1310 117 117 TRP CA C 57.436 0.4 1 1311 117 117 TRP CB C 33.134 0.4 1 1312 117 117 TRP CD1 C 125.147 0.4 1 1313 117 117 TRP CE3 C 120.038 0.4 1 1314 117 117 TRP CZ2 C 112.871 0.4 1 1315 117 117 TRP CZ3 C 120.099 0.4 1 1316 117 117 TRP CH2 C 123.369 0.4 1 1317 117 117 TRP N N 123.168 0.4 1 1318 117 117 TRP NE1 N 126.393 0.4 1 1319 118 118 SER HA H 4.719 0.02 1 1320 118 118 SER HB2 H 3.504 0.02 2 1321 118 118 SER HB3 H 3.27 0.02 2 1322 118 118 SER C C 173.634 0.4 1 1323 118 118 SER CA C 56.942 0.4 1 1324 118 118 SER CB C 63.257 0.4 1 1325 119 119 TYR H H 9.901 0.02 1 1326 119 119 TYR HA H 4.555 0.02 1 1327 119 119 TYR HB2 H 3.701 0.02 1 1328 119 119 TYR HB3 H 3.313 0.02 1 1329 119 119 TYR HD1 H 7.627 0.02 1 1330 119 119 TYR HD2 H 7.627 0.02 1 1331 119 119 TYR HE1 H 6.874 0.02 1 1332 119 119 TYR HE2 H 6.874 0.02 1 1333 119 119 TYR HH H 7.44 0.02 1 1334 119 119 TYR C C 173.738 0.4 1 1335 119 119 TYR CA C 58.852 0.4 1 1336 119 119 TYR CB C 35.73 0.4 1 1337 119 119 TYR CD1 C 135.191 0.4 1 1338 119 119 TYR CE1 C 118.272 0.4 1 1339 119 119 TYR N N 127.888 0.4 1 1340 120 120 LYS H H 7.427 0.02 1 1341 120 120 LYS HA H 4.504 0.02 1 1342 120 120 LYS HB2 H 1.344 0.02 2 1343 120 120 LYS HB3 H 1.033 0.02 2 1344 120 120 LYS HG2 H 0.793 0.02 2 1345 120 120 LYS HG3 H 0.665 0.02 2 1346 120 120 LYS HD2 H 0.712 0.02 2 1347 120 120 LYS HD3 H 0.63 0.02 2 1348 120 120 LYS HE2 H 2.226 0.02 1 1349 120 120 LYS HE3 H 2.226 0.02 1 1350 120 120 LYS C C 175.312 0.4 1 1351 120 120 LYS CA C 54.187 0.4 1 1352 120 120 LYS CB C 35.614 0.4 1 1353 120 120 LYS CG C 24.321 0.4 1 1354 120 120 LYS CD C 28.8 0.4 1 1355 120 120 LYS CE C 41.038 0.4 1 1356 120 120 LYS N N 123.296 0.4 1 1357 121 121 SER H H 8.486 0.02 1 1358 121 121 SER HA H 4.563 0.02 1 1359 121 121 SER HB2 H 4.063 0.02 1 1360 121 121 SER HB3 H 3.82 0.02 1 1361 121 121 SER C C 174.024 0.4 1 1362 121 121 SER CA C 59.922 0.4 1 1363 121 121 SER CB C 63.504 0.4 1 1364 121 121 SER N N 120.649 0.4 1 1365 122 122 GLN H H 9.1 0.02 1 1366 122 122 GLN HA H 4.572 0.02 1 1367 122 122 GLN HB2 H 2.073 0.02 1 1368 122 122 GLN HB3 H 2.307 0.02 1 1369 122 122 GLN HG2 H 2.477 0.02 2 1370 122 122 GLN HG3 H 2.235 0.02 2 1371 122 122 GLN HE21 H 7.463 0.02 2 1372 122 122 GLN HE22 H 6.757 0.02 2 1373 122 122 GLN C C 174.458 0.4 1 1374 122 122 GLN CA C 55.334 0.4 1 1375 122 122 GLN CB C 31.669 0.4 1 1376 122 122 GLN CG C 33.221 0.4 1 1377 122 122 GLN N N 122.082 0.4 1 1378 122 122 GLN NE2 N 112.191 0.4 1 1379 123 123 LEU HA H 3.962 0.02 1 1380 123 123 LEU HB2 H 1.543 0.02 1 1381 123 123 LEU HB3 H 1.92 0.02 1 1382 123 123 LEU HG H 1.553 0.02 1 1383 123 123 LEU HD1 H 0.761 0.02 1 1384 123 123 LEU HD2 H 0.862 0.02 1 1385 123 123 LEU C C 177.399 0.4 1 1386 123 123 LEU CA C 57.401 0.4 1 1387 123 123 LEU CB C 39.719 0.4 1 1388 123 123 LEU CG C 27.153 0.4 1 1389 123 123 LEU CD1 C 24.757 0.4 1 1390 123 123 LEU CD2 C 23.415 0.4 1 1391 124 124 ASN H H 8.671 0.02 1 1392 124 124 ASN HA H 4.843 0.02 1 1393 124 124 ASN HB2 H 2.994 0.02 1 1394 124 124 ASN HB3 H 3.054 0.02 1 1395 124 124 ASN HD21 H 7.743 0.02 1 1396 124 124 ASN HD22 H 7.087 0.02 1 1397 124 124 ASN C C 174.417 0.4 1 1398 124 124 ASN CA C 53.675 0.4 1 1399 124 124 ASN CB C 38.326 0.4 1 1400 124 124 ASN N N 117.835 0.4 1 1401 124 124 ASN ND2 N 113.518 0.4 1 1402 125 125 TYR H H 8.428 0.02 1 1403 125 125 TYR HA H 4.927 0.02 1 1404 125 125 TYR HB2 H 3.386 0.02 1 1405 125 125 TYR HB3 H 3.235 0.02 1 1406 125 125 TYR HD1 H 7.472 0.02 1 1407 125 125 TYR HD2 H 7.472 0.02 1 1408 125 125 TYR HE1 H 7.183 0.02 1 1409 125 125 TYR HE2 H 7.183 0.02 1 1410 125 125 TYR C C 173.285 0.4 1 1411 125 125 TYR CA C 57.82 0.4 1 1412 125 125 TYR CB C 40.032 0.4 1 1413 125 125 TYR CD1 C 134.087 0.4 1 1414 125 125 TYR CE1 C 118.839 0.4 1 1415 125 125 TYR N N 122.219 0.4 1 1416 126 126 LYS H H 8.559 0.02 1 1417 126 126 LYS HA H 4.625 0.02 1 1418 126 126 LYS HB2 H 1.669 0.02 1 1419 126 126 LYS HB3 H 1.76 0.02 1 1420 126 126 LYS HG2 H 1.408 0.02 1 1421 126 126 LYS HG3 H 1.354 0.02 1 1422 126 126 LYS HD2 H 1.703 0.02 1 1423 126 126 LYS HD3 H 1.703 0.02 1 1424 126 126 LYS HE2 H 3.019 0.02 1 1425 126 126 LYS HE3 H 3.019 0.02 1 1426 126 126 LYS C C 174.591 0.4 1 1427 126 126 LYS CA C 54.156 0.4 1 1428 126 126 LYS CB C 34.189 0.4 1 1429 126 126 LYS CG C 24.784 0.4 1 1430 126 126 LYS CD C 29.031 0.4 1 1431 126 126 LYS CE C 42.357 0.4 1 1432 126 126 LYS N N 130.104 0.4 1 1433 127 127 THR H H 8.092 0.02 1 1434 127 127 THR HA H 4.7 0.02 1 1435 127 127 THR HB H 3.929 0.02 1 1436 127 127 THR HG2 H 1.044 0.02 1 1437 127 127 THR C C 173.035 0.4 1 1438 127 127 THR CA C 58.853 0.4 1 1439 127 127 THR CB C 69.165 0.4 1 1440 127 127 THR CG2 C 18.647 0.4 1 1441 127 127 THR N N 119.66 0.4 1 1442 128 128 LYS H H 8.532 0.02 1 1443 128 128 LYS HA H 4.712 0.02 1 1444 128 128 LYS HB2 H 1.837 0.02 1 1445 128 128 LYS HB3 H 1.709 0.02 1 1446 128 128 LYS HG2 H 1.689 0.02 1 1447 128 128 LYS HG3 H 1.504 0.02 1 1448 128 128 LYS HD2 H 1.947 0.02 1 1449 128 128 LYS HD3 H 1.89 0.02 1 1450 128 128 LYS HE2 H 3.166 0.02 1 1451 128 128 LYS HE3 H 3.166 0.02 1 1452 128 128 LYS C C 174.33 0.4 1 1453 128 128 LYS CA C 55.654 0.4 1 1454 128 128 LYS CB C 36.077 0.4 1 1455 128 128 LYS CG C 26.24 0.4 1 1456 128 128 LYS CD C 29.623 0.4 1 1457 128 128 LYS CE C 42.736 0.4 1 1458 128 128 LYS N N 123.436 0.4 1 1459 129 129 GLN H H 8.456 0.02 1 1460 129 129 GLN HA H 4.916 0.02 1 1461 129 129 GLN HB2 H 2.184 0.02 1 1462 129 129 GLN HB3 H 2.555 0.02 1 1463 129 129 GLN HG2 H 2.691 0.02 1 1464 129 129 GLN HG3 H 2.583 0.02 1 1465 129 129 GLN HE21 H 7.257 0.02 1 1466 129 129 GLN HE22 H 6.778 0.02 1 1467 129 129 GLN C C 173.456 0.4 1 1468 129 129 GLN CA C 54.728 0.4 1 1469 129 129 GLN CB C 31.994 0.4 1 1470 129 129 GLN CG C 35.304 0.4 1 1471 129 129 GLN N N 117.883 0.4 1 1472 129 129 GLN NE2 N 109.687 0.4 1 1473 130 130 LEU H H 8.322 0.02 1 1474 130 130 LEU HA H 4.931 0.02 1 1475 130 130 LEU HB2 H 1.383 0.02 1 1476 130 130 LEU HB3 H 1.941 0.02 1 1477 130 130 LEU HG H 1.277 0.02 1 1478 130 130 LEU HD1 H 0.741 0.02 1 1479 130 130 LEU HD2 H 0.026 0.02 1 1480 130 130 LEU C C 175.997 0.4 1 1481 130 130 LEU CA C 54.288 0.4 1 1482 130 130 LEU CB C 45.997 0.4 1 1483 130 130 LEU CG C 27.93 0.4 1 1484 130 130 LEU CD1 C 24.31 0.4 1 1485 130 130 LEU CD2 C 25.696 0.4 1 1486 130 130 LEU N N 121.645 0.4 1 1487 131 131 SER H H 8.668 0.02 1 1488 131 131 SER HA H 5.537 0.02 1 1489 131 131 SER HB2 H 4.088 0.02 1 1490 131 131 SER HB3 H 3.908 0.02 1 1491 131 131 SER C C 172.073 0.4 1 1492 131 131 SER CA C 57.869 0.4 1 1493 131 131 SER CB C 64.657 0.4 1 1494 131 131 SER N N 123.043 0.4 1 1495 132 132 VAL H H 9.271 0.02 1 1496 132 132 VAL HA H 4.719 0.02 1 1497 132 132 VAL HB H 2.298 0.02 1 1498 132 132 VAL HG1 H 0.536 0.02 1 1499 132 132 VAL HG2 H 0.598 0.02 1 1500 132 132 VAL C C 175.66 0.4 1 1501 132 132 VAL CA C 60.903 0.4 1 1502 132 132 VAL CB C 33.956 0.4 1 1503 132 132 VAL CG1 C 20.877 0.4 1 1504 132 132 VAL CG2 C 21.127 0.4 1 1505 132 132 VAL N N 124.903 0.4 1 1506 133 133 PHE H H 9.479 0.02 1 1507 133 133 PHE HA H 4.618 0.02 1 1508 133 133 PHE HB2 H 2.97 0.02 1 1509 133 133 PHE HB3 H 3.123 0.02 1 1510 133 133 PHE HD1 H 7.225 0.02 1 1511 133 133 PHE HD2 H 7.225 0.02 1 1512 133 133 PHE HE1 H 7.358 0.02 1 1513 133 133 PHE HE2 H 7.358 0.02 1 1514 133 133 PHE HZ H 7.347 0.02 1 1515 133 133 PHE C C 173.608 0.4 1 1516 133 133 PHE CA C 57.629 0.4 1 1517 133 133 PHE CB C 41.242 0.4 1 1518 133 133 PHE CD2 C 131.599 0.4 1 1519 133 133 PHE CE2 C 131.636 0.4 1 1520 133 133 PHE CZ C 129.869 0.4 1 1521 133 133 PHE N N 130.374 0.4 1 1522 134 134 VAL H H 6.74 0.02 1 1523 134 134 VAL HA H 5.328 0.02 1 1524 134 134 VAL HB H 1.715 0.02 1 1525 134 134 VAL HG1 H 0.574 0.02 1 1526 134 134 VAL HG2 H 0.746 0.02 1 1527 134 134 VAL C C 176.274 0.4 1 1528 134 134 VAL CA C 60.048 0.4 1 1529 134 134 VAL CB C 33.684 0.4 1 1530 134 134 VAL CG1 C 20.138 0.4 1 1531 134 134 VAL CG2 C 19.931 0.4 1 1532 134 134 VAL N N 124.139 0.4 1 1533 135 135 THR H H 8.79 0.02 1 1534 135 135 THR HA H 4.446 0.02 1 1535 135 135 THR HB H 4.177 0.02 1 1536 135 135 THR HG2 H 1.14 0.02 1 1537 135 135 THR C C 173.291 0.4 1 1538 135 135 THR CA C 60.561 0.4 1 1539 135 135 THR CB C 69.938 0.4 1 1540 135 135 THR CG2 C 22.043 0.4 1 1541 135 135 THR N N 122.241 0.4 1 1542 136 136 ALA H H 8.463 0.02 1 1543 136 136 ALA HA H 4.493 0.02 1 1544 136 136 ALA HB H 1.392 0.02 1 1545 136 136 ALA C C 177.975 0.4 1 1546 136 136 ALA CA C 51.846 0.4 1 1547 136 136 ALA CB C 20.226 0.4 1 1548 136 136 ALA N N 125.226 0.4 1 1549 137 137 LEU H H 8.806 0.02 1 1550 137 137 LEU HA H 4.345 0.02 1 1551 137 137 LEU HB2 H 1.563 0.02 1 1552 137 137 LEU HB3 H 1.6 0.02 1 1553 137 137 LEU HG H 1.552 0.02 1 1554 137 137 LEU HD1 H 0.901 0.02 1 1555 137 137 LEU HD2 H 0.869 0.02 1 1556 137 137 LEU C C 177.599 0.4 1 1557 137 137 LEU CA C 55.623 0.4 1 1558 137 137 LEU CB C 42.373 0.4 1 1559 137 137 LEU CG C 27.167 0.4 1 1560 137 137 LEU CD1 C 24.626 0.4 1 1561 137 137 LEU CD2 C 24.292 0.4 1 1562 137 137 LEU N N 122.801 0.4 1 1563 138 138 THR H H 8.226 0.02 1 1564 138 138 THR HA H 4.322 0.02 1 1565 138 138 THR HB H 4.194 0.02 1 1566 138 138 THR HG2 H 1.158 0.02 1 1567 138 138 THR C C 174.282 0.4 1 1568 138 138 THR CA C 61.571 0.4 1 1569 138 138 THR CB C 69.935 0.4 1 1570 138 138 THR CG2 C 21.483 0.4 1 1571 138 138 THR N N 116.054 0.4 1 1572 139 139 HIS HA H 4.591 0.02 1 1573 139 139 HIS HB2 H 3.132 0.02 1 1574 139 139 HIS HB3 H 3.066 0.02 1 1575 139 139 HIS HD2 H 7.003 0.02 1 1576 139 139 HIS HE1 H 7.757 0.02 1 1577 139 139 HIS CA C 56.852 0.4 1 1578 139 139 HIS CB C 31.253 0.4 1 1579 139 139 HIS CD2 C 119.801 0.4 1 1580 139 139 HIS CE1 C 138.686 0.4 1 1581 140 140 GLY H H 8.458 0.02 1 1582 140 140 GLY HA2 H 3.967 0.02 2 1583 140 140 GLY HA3 H 3.916 0.02 2 1584 140 140 GLY C C 174.245 0.4 1 1585 140 140 GLY CA C 45.358 0.4 1 1586 140 140 GLY N N 110.629 0.4 1 1587 141 141 SER H H 8.263 0.02 1 1588 141 141 SER HA H 4.45 0.02 1 1589 141 141 SER HB2 H 3.859 0.02 1 1590 141 141 SER HB3 H 3.859 0.02 1 1591 141 141 SER C C 174.464 0.4 1 1592 141 141 SER CA C 58.385 0.4 1 1593 141 141 SER CB C 63.859 0.4 1 1594 141 141 SER N N 115.603 0.4 1 1595 142 142 LEU H H 8.382 0.02 1 1596 142 142 LEU HA H 4.388 0.02 1 1597 142 142 LEU HB2 H 1.597 0.02 1 1598 142 142 LEU HB3 H 1.645 0.02 1 1599 142 142 LEU HG H 1.606 0.02 1 1600 142 142 LEU HD1 H 0.909 0.02 1 1601 142 142 LEU HD2 H 0.851 0.02 1 1602 142 142 LEU C C 177.083 0.4 1 1603 142 142 LEU CA C 55.148 0.4 1 1604 142 142 LEU CB C 42.28 0.4 1 1605 142 142 LEU CG C 26.766 0.4 1 1606 142 142 LEU CD1 C 24.855 0.4 1 1607 142 142 LEU CD2 C 23.493 0.4 1 1608 142 142 LEU N N 124.231 0.4 1 1609 143 143 VAL H H 8.064 0.02 1 1610 143 143 VAL HA H 4.388 0.02 1 1611 143 143 VAL HB H 2.047 0.02 1 1612 143 143 VAL HG1 H 0.962 0.02 1 1613 143 143 VAL HG2 H 0.929 0.02 1 1614 143 143 VAL C C 174.375 0.4 1 1615 143 143 VAL CA C 59.877 0.4 1 1616 143 143 VAL CB C 32.712 0.4 1 1617 143 143 VAL CG1 C 20.998 0.4 1 1618 143 143 VAL CG2 C 20.475 0.4 1 1619 143 143 VAL N N 122.834 0.4 1 1620 144 144 PRO HA H 4.388 0.02 1 1621 144 144 PRO HB2 H 1.942 0.02 1 1622 144 144 PRO HB3 H 2.265 0.02 1 1623 144 144 PRO HG2 H 2.055 0.02 2 1624 144 144 PRO HG3 H 1.95 0.02 2 1625 144 144 PRO HD2 H 3.682 0.02 1 1626 144 144 PRO HD3 H 3.873 0.02 1 1627 144 144 PRO C C 175.98 0.4 1 1628 144 144 PRO CA C 63.426 0.4 1 1629 144 144 PRO CB C 32.022 0.4 1 1630 144 144 PRO CG C 27.391 0.4 1 1631 144 144 PRO CD C 51.148 0.4 1 1632 145 145 ARG H H 8.026 0.02 1 1633 145 145 ARG HA H 4.166 0.02 1 1634 145 145 ARG HB2 H 1.838 0.02 2 1635 145 145 ARG HB3 H 1.723 0.02 2 1636 145 145 ARG HG2 H 1.629 0.02 1 1637 145 145 ARG HG3 H 1.629 0.02 1 1638 145 145 ARG HD2 H 3.192 0.02 1 1639 145 145 ARG HD3 H 3.192 0.02 1 1640 145 145 ARG CA C 57.401 0.4 1 1641 145 145 ARG CB C 31.736 0.4 1 1642 145 145 ARG CG C 27.155 0.4 1 1643 145 145 ARG CD C 43.488 0.4 1 1644 145 145 ARG N N 126.824 0.4 1 stop_ save_ save_sugar_bound_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C F1-filtered F2-filtered NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SUGAR (5-MER)' _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 1 201 1 0D8 H14 H 3.987 0.004 2 2 201 1 0D8 H24 H 3.682 0.002 2 3 201 1 0D8 H89 H 1.936 0.003 1 4 201 1 0D8 H99 H 1.936 0.003 1 5 201 1 0D8 HA21 H 3.056 0.003 1 6 201 1 0D8 HA3 H 3.056 0.003 1 7 202 2 NAG H1 H 4.483 0.001 1 8 202 2 NAG H2 H 3.887 0.003 1 9 202 2 NAG H3 H 3.824 0.000 1 10 202 2 NAG H4 H 3.905 0.007 1 11 202 2 NAG H5 H 3.548 0.001 1 12 202 2 NAG H61 H 3.906 0.008 2 13 202 2 NAG H62 H 3.851 0.007 2 14 202 2 NAG H81 H 2.020 0.010 1 15 202 2 NAG H82 H 2.020 0.010 1 16 202 2 NAG H83 H 2.020 0.010 1 17 202 2 NAG HN2 H 8.382 0.003 1 18 203 3 FUC H1 H 5.077 0.001 1 19 203 3 FUC H2 H 3.646 0.002 1 20 203 3 FUC H3 H 3.819 0.003 1 21 203 3 FUC H4 H 3.730 0.001 1 22 203 3 FUC H5 H 4.747 0.003 1 23 203 3 FUC H61 H 1.134 0.002 1 24 203 3 FUC H62 H 1.134 0.002 1 25 203 3 FUC H63 H 1.134 0.002 1 26 204 4 G6S H1 H 4.471 0.002 1 27 204 4 G6S H2 H 3.501 0.003 1 28 204 4 G6S H3 H 4.127 0.003 1 29 204 4 G6S H4 H 3.902 0.002 1 30 204 4 G6S H5 H 3.705 0.000 1 31 204 4 G6S H6 H 3.992 0.000 2 32 204 4 G6S H6A H 4.034 0.003 2 33 205 5 SIA H111 H 2.253 0.007 1 34 205 5 SIA H112 H 2.253 0.007 1 35 205 5 SIA H113 H 2.253 0.007 1 36 205 5 SIA H31 H 2.819 0.005 1 37 205 5 SIA H32 H 1.817 0.003 1 38 205 5 SIA H4 H 3.756 0.005 1 39 205 5 SIA H5 H 3.929 0.003 1 40 205 5 SIA H6 H 3.611 0.002 1 41 205 5 SIA H7 H 3.520 0.002 1 42 205 5 SIA H8 H 3.777 0.000 1 43 205 5 SIA H91 H 3.674 0.007 2 44 205 5 SIA H92 H 3.625 0.000 2 45 205 5 SIA HN5 H 8.305 0.004 1 stop_ save_