data_15553 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments from the Gal_lectin domain of mouse Latrophilin-1 GPCR ; _BMRB_accession_number 15553 _BMRB_flat_file_name bmr15553.str _Entry_type original _Submission_date 2007-11-10 _Accession_date 2007-11-10 _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 Vakonakis Ioannis . . 2 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 626 "13C chemical shifts" 463 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2008-04-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and sugar-binding mechanism of mouse latrophilin-1 RBL: a 7TM receptor-attached lectin-like domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18547526 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vakonakis Ioannis . . 2 Langenhan Tobias . . 3 Promel Simone . . 4 Russ Andreas . . 5 Campbell Iain . . stop_ _Journal_abbreviation Structure _Journal_volume 16 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 944 _Page_last 953 _Year 2008 _Details . loop_ _Keyword GPCR lectin NMR 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gal_lectin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $Gal_lectin carbohydrate $NAG stop_ _System_molecular_weight 12191 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 protein 1 carbohydrate stop_ loop_ _Biological_function lectin stop_ _Database_query_date . _Details 'NAG beta linked to Asn70 ND2' save_ ######################## # Monomeric polymers # ######################## save_Gal_lectin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gal_lectin _Molecular_mass 11979.6 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function Lectin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GLPFGLMRRELACEGYPIEL RCPGSDVIMVENANYGRTDD KICDADPFQMENVQCYLPDA FKIMSQRCNNRTQCVVVAGS DAFPDPCPGTYKYLEVQYDC VPYKVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 29 GLY 2 30 LEU 3 31 PRO 4 32 PHE 5 33 GLY 6 34 LEU 7 35 MET 8 36 ARG 9 37 ARG 10 38 GLU 11 39 LEU 12 40 ALA 13 41 CYS 14 42 GLU 15 43 GLY 16 44 TYR 17 45 PRO 18 46 ILE 19 47 GLU 20 48 LEU 21 49 ARG 22 50 CYS 23 51 PRO 24 52 GLY 25 53 SER 26 54 ASP 27 55 VAL 28 56 ILE 29 57 MET 30 58 VAL 31 59 GLU 32 60 ASN 33 61 ALA 34 62 ASN 35 63 TYR 36 64 GLY 37 65 ARG 38 66 THR 39 67 ASP 40 68 ASP 41 69 LYS 42 70 ILE 43 71 CYS 44 72 ASP 45 73 ALA 46 74 ASP 47 75 PRO 48 76 PHE 49 77 GLN 50 78 MET 51 79 GLU 52 80 ASN 53 81 VAL 54 82 GLN 55 83 CYS 56 84 TYR 57 85 LEU 58 86 PRO 59 87 ASP 60 88 ALA 61 89 PHE 62 90 LYS 63 91 ILE 64 92 MET 65 93 SER 66 94 GLN 67 95 ARG 68 96 CYS 69 97 ASN 70 98 ASN 71 99 ARG 72 100 THR 73 101 GLN 74 102 CYS 75 103 VAL 76 104 VAL 77 105 VAL 78 106 ALA 79 107 GLY 80 108 SER 81 109 ASP 82 110 ALA 83 111 PHE 84 112 PRO 85 113 ASP 86 114 PRO 87 115 CYS 88 116 PRO 89 117 GLY 90 118 THR 91 119 TYR 92 120 LYS 93 121 TYR 94 122 LEU 95 123 GLU 96 124 VAL 97 125 GLN 98 126 TYR 99 127 ASP 100 128 CYS 101 129 VAL 102 130 PRO 103 131 TYR 104 132 LYS 105 133 VAL 106 134 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JX9 "Solution Structure Of The Gal_lectin Domain Of Mouse Latrophilin-1 Gpcr" 100.00 106 100.00 100.00 6.59e-71 PDB 2JXA "Mouse Latrophilin-1 Gpcr Gal_lectin Domain In Complex With Rhamnose" 100.00 106 100.00 100.00 6.59e-71 DBJ BAA74844 "KIAA0821 protein [Homo sapiens]" 100.00 1474 100.00 100.00 3.62e-69 DBJ BAC06134 "seven transmembrane helix receptor [Homo sapiens]" 100.00 1474 100.00 100.00 3.62e-69 DBJ BAC65662 "mKIAA0821 protein [Mus musculus]" 66.98 1406 100.00 100.00 3.34e-43 DBJ BAG09856 "latrophilin-1 precursor [synthetic construct]" 100.00 1474 100.00 100.00 3.62e-69 GB AAC53268 "calcium-independent alpha-latrotoxin receptor [Rattus norvegicus]" 100.00 1471 100.00 100.00 2.58e-69 GB AAC62650 "CL1AA [Rattus norvegicus]" 97.17 1466 100.00 100.00 1.91e-67 GB AAC62651 "CL1AB [Rattus norvegicus]" 97.17 1510 100.00 100.00 2.66e-67 GB AAC62652 "CL1BA [Rattus norvegicus]" 100.00 1471 100.00 100.00 2.58e-69 GB AAC62653 "CL1BB [Rattus norvegicus]" 100.00 1515 100.00 100.00 3.64e-69 REF NP_001008701 "adhesion G protein-coupled receptor L1 isoform 1 precursor [Homo sapiens]" 100.00 1474 100.00 100.00 3.62e-69 REF NP_001107200 "adhesion G protein-coupled receptor L1 precursor [Bos taurus]" 100.00 1472 99.06 100.00 1.30e-68 REF NP_055736 "adhesion G protein-coupled receptor L1 isoform 2 precursor [Homo sapiens]" 97.17 1469 100.00 100.00 2.62e-67 REF NP_075251 "adhesion G protein-coupled receptor L1 precursor [Rattus norvegicus]" 100.00 1471 100.00 100.00 2.58e-69 REF NP_851382 "adhesion G protein-coupled receptor L1 precursor [Mus musculus]" 97.17 1466 100.00 100.00 2.15e-67 SP O88917 "RecName: Full=Adhesion G protein-coupled receptor L1; AltName: Full=Calcium-independent alpha-latrotoxin receptor 1; Short=CIRL" 100.00 1515 100.00 100.00 3.64e-69 SP O94910 "RecName: Full=Adhesion G protein-coupled receptor L1; AltName: Full=Calcium-independent alpha-latrotoxin receptor 1; Short=CIRL" 100.00 1474 100.00 100.00 3.62e-69 SP O97831 "RecName: Full=Adhesion G protein-coupled receptor L1; AltName: Full=Calcium-independent alpha-latrotoxin receptor 1; Short=CIRL" 100.00 1472 99.06 100.00 1.30e-68 SP Q80TR1 "RecName: Full=Adhesion G protein-coupled receptor L1; AltName: Full=Calcium-independent alpha-latrotoxin receptor 1; Short=CIRL" 97.17 1466 100.00 100.00 2.15e-67 TPG DAA28096 "TPA: latrophilin-1 precursor [Bos taurus]" 100.00 1472 100.00 100.00 3.36e-69 stop_ save_ ############# # Ligands # ############# save_NAG _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common "NAG (N-ACETYL-D-GLUCOSAMINE)" _BMRB_code . _PDB_code NAG _Molecular_mass 221.208 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 21 14:16:11 2011 ; 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_ _Mol_thiol_state . _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 _Gene_mnemonic $Gal_lectin Mouse 10090 Eukaryota Metazoa Mus musculus Lphn1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $Gal_lectin 'recombinant technology' . Pichia pastoris X-33 N/A N/A 'Gene construct integrated in the genome at the AOX1 locus' 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 _Isotopic_labeling $Gal_lectin 1-2 mM '[U-100% 15N]' $NAG 1-2 mM '[U-100% 15N]' D2O 5 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gal_lectin 1-2 mM '[U-100% 13C; U-100% 15N]' $NAG 1-2 mM '[U-100% 13C; U-100% 15N]' D2O 5 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gal_lectin 1-2 mM '[U-100% 13C; U-100% 15N]' $NAG 1-2 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Omega _Saveframe_category software _Name 'Omega Spectrometer Operating Software' _Version 'Beta 6.0.3b2' loop_ _Vendor _Address _Electronic_address GE/Bruker . . stop_ loop_ _Task collection stop_ _Details 'Spectrometer control software' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.4 Rev 2006.095.11.35' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.7 loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model N/A _Field_strength 600 _Details 'Oxford Instruments supercon, GE instrument control computer, home-built RF and probes' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model N/A _Field_strength 500 _Details 'Oxford Instruments supercon, GE instrument control computer, home-built RF and probes' 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_4D_13C-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C NOESY' _Sample_label $sample_3 save_ save_3D_HACAHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB' _Sample_label $sample_3 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' 30 3 mM pH 7 0.02 pH pressure 1 . atm temperature 303 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Omega $NMRPipe $PIPP stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '2D 1H-13C HSQC' '3D HCCH-COSY' '3D HNHB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HNCO' '4D 13C-13C NOESY' '3D HACAHB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 29 1 GLY HA2 H 3.55 0.02 1 2 29 1 GLY HA3 H 3.55 0.02 1 3 29 1 GLY CA C 44.41 0.10 1 4 31 3 PRO HA H 4.41 0.02 1 5 31 3 PRO HB2 H 1.93 0.02 1 6 31 3 PRO HB3 H 2.19 0.02 1 7 31 3 PRO HD2 H 3.59 0.02 1 8 31 3 PRO HD3 H 3.78 0.02 1 9 31 3 PRO HG2 H 1.96 0.02 1 10 31 3 PRO HG3 H 1.96 0.02 1 11 31 3 PRO C C 175.45 0.10 1 12 31 3 PRO CA C 63.52 0.10 1 13 31 3 PRO CB C 31.63 0.10 1 14 31 3 PRO CD C 50.50 0.10 1 15 31 3 PRO CG C 27.16 0.10 1 16 32 4 PHE H H 8.26 0.02 1 17 32 4 PHE HA H 4.51 0.02 1 18 32 4 PHE CA C 58.72 0.10 1 19 32 4 PHE CB C 40.16 0.10 1 20 32 4 PHE N N 119.76 0.10 1 21 33 5 GLY H H 8.26 0.02 1 22 33 5 GLY HA2 H 3.83 0.02 1 23 33 5 GLY HA3 H 3.93 0.02 1 24 33 5 GLY CA C 43.55 0.10 1 25 33 5 GLY N N 110.16 0.10 1 26 34 6 LEU H H 8.10 0.02 1 27 34 6 LEU HA H 4.36 0.02 1 28 34 6 LEU HB2 H 1.58 0.02 1 29 34 6 LEU HB3 H 1.58 0.02 1 30 34 6 LEU HD1 H 0.87 0.02 1 31 34 6 LEU HD2 H 0.93 0.02 1 32 34 6 LEU HG H 1.58 0.02 1 33 34 6 LEU C C 176.34 0.10 1 34 34 6 LEU CA C 55.03 0.10 1 35 34 6 LEU CB C 42.59 0.10 1 36 34 6 LEU CD1 C 24.18 0.10 1 37 34 6 LEU CD2 C 24.59 0.10 1 38 34 6 LEU CG C 26.99 0.10 1 39 34 6 LEU N N 121.24 0.10 1 40 35 7 MET H H 7.97 0.02 1 41 35 7 MET HA H 4.43 0.02 1 42 35 7 MET HB2 H 1.86 0.02 1 43 35 7 MET HB3 H 1.98 0.02 1 44 35 7 MET HE H 1.99 0.02 1 45 35 7 MET HG2 H 2.47 0.02 1 46 35 7 MET HG3 H 2.54 0.02 1 47 35 7 MET C C 176.18 0.10 1 48 35 7 MET CA C 55.61 0.10 1 49 35 7 MET CB C 32.78 0.10 1 50 35 7 MET CE C 17.22 0.10 1 51 35 7 MET CG C 32.33 0.10 1 52 35 7 MET N N 121.72 0.10 1 53 36 8 ARG H H 8.33 0.02 1 54 36 8 ARG HA H 4.32 0.02 1 55 36 8 ARG HB2 H 0.56 0.02 1 56 36 8 ARG HB3 H 1.42 0.02 1 57 36 8 ARG HD2 H 2.96 0.02 1 58 36 8 ARG HD3 H 2.96 0.02 1 59 36 8 ARG HE H 7.29 0.02 1 60 36 8 ARG HG2 H 1.47 0.02 1 61 36 8 ARG HG3 H 1.47 0.02 1 62 36 8 ARG C C 174.55 0.10 1 63 36 8 ARG CA C 55.74 0.10 1 64 36 8 ARG CB C 31.44 0.10 1 65 36 8 ARG CD C 43.96 0.10 1 66 36 8 ARG CG C 28.10 0.10 1 67 36 8 ARG N N 124.20 0.10 1 68 36 8 ARG NE N 87.08 0.10 1 69 37 9 ARG H H 8.16 0.02 1 70 37 9 ARG HA H 5.63 0.02 1 71 37 9 ARG HB2 H 1.78 0.02 1 72 37 9 ARG HB3 H 1.74 0.02 1 73 37 9 ARG HD2 H 3.15 0.02 1 74 37 9 ARG HD3 H 3.15 0.02 1 75 37 9 ARG HE H 7.43 0.02 1 76 37 9 ARG HG2 H 1.45 0.02 1 77 37 9 ARG HG3 H 1.60 0.02 1 78 37 9 ARG C C 175.40 0.10 1 79 37 9 ARG CA C 54.80 0.10 1 80 37 9 ARG CB C 33.71 0.10 1 81 37 9 ARG CD C 43.77 0.10 1 82 37 9 ARG CG C 27.66 0.10 1 83 37 9 ARG N N 120.96 0.10 1 84 37 9 ARG NE N 84.78 0.10 1 85 38 10 GLU H H 8.90 0.02 1 86 38 10 GLU HA H 4.88 0.02 1 87 38 10 GLU HB2 H 1.60 0.02 1 88 38 10 GLU HB3 H 2.17 0.02 1 89 38 10 GLU HG2 H 2.66 0.02 1 90 38 10 GLU HG3 H 2.50 0.02 1 91 38 10 GLU C C 173.90 0.10 1 92 38 10 GLU CA C 54.24 0.10 1 93 38 10 GLU CB C 34.93 0.10 1 94 38 10 GLU CG C 35.92 0.10 1 95 38 10 GLU N N 122.77 0.10 1 96 39 11 LEU H H 8.66 0.02 1 97 39 11 LEU HA H 5.66 0.02 1 98 39 11 LEU HB2 H 1.54 0.02 1 99 39 11 LEU HB3 H 1.54 0.02 1 100 39 11 LEU HD1 H 0.66 0.02 1 101 39 11 LEU HD2 H 0.62 0.02 1 102 39 11 LEU HG H 1.53 0.02 1 103 39 11 LEU C C 176.03 0.10 1 104 39 11 LEU CA C 54.74 0.10 1 105 39 11 LEU CB C 46.80 0.10 1 106 39 11 LEU CD1 C 26.31 0.10 1 107 39 11 LEU CD2 C 25.19 0.10 1 108 39 11 LEU CG C 27.86 0.10 1 109 39 11 LEU N N 124.18 0.10 1 110 40 12 ALA H H 9.27 0.02 1 111 40 12 ALA HA H 4.80 0.02 1 112 40 12 ALA HB H 1.33 0.02 1 113 40 12 ALA C C 175.55 0.10 1 114 40 12 ALA CA C 51.21 0.10 1 115 40 12 ALA CB C 23.43 0.10 1 116 40 12 ALA N N 127.06 0.10 1 117 41 13 CYS H H 9.03 0.02 1 118 41 13 CYS HA H 4.83 0.02 1 119 41 13 CYS HB2 H 2.63 0.02 1 120 41 13 CYS HB3 H 3.66 0.02 1 121 41 13 CYS C C 173.62 0.10 1 122 41 13 CYS CA C 53.75 0.10 1 123 41 13 CYS CB C 37.68 0.10 1 124 41 13 CYS N N 121.14 0.10 1 125 42 14 GLU H H 8.27 0.02 1 126 42 14 GLU HA H 4.11 0.02 1 127 42 14 GLU HB2 H 1.70 0.02 1 128 42 14 GLU HB3 H 1.70 0.02 1 129 42 14 GLU HG2 H 2.15 0.02 1 130 42 14 GLU HG3 H 2.46 0.02 1 131 42 14 GLU C C 177.46 0.10 1 132 42 14 GLU CA C 58.58 0.10 1 133 42 14 GLU CB C 29.24 0.10 1 134 42 14 GLU CG C 35.10 0.10 1 135 42 14 GLU N N 120.83 0.10 1 136 43 15 GLY H H 9.36 0.02 1 137 43 15 GLY HA2 H 3.61 0.02 1 138 43 15 GLY HA3 H 4.35 0.02 1 139 43 15 GLY C C 173.86 0.10 1 140 43 15 GLY CA C 44.34 0.10 1 141 43 15 GLY N N 114.32 0.10 1 142 44 16 TYR H H 8.62 0.02 1 143 44 16 TYR HA H 4.87 0.02 1 144 44 16 TYR HB2 H 3.36 0.02 1 145 44 16 TYR HB3 H 3.16 0.02 1 146 44 16 TYR HD1 H 7.16 0.02 3 147 44 16 TYR HD2 H 7.16 0.02 3 148 44 16 TYR HE1 H 6.91 0.02 3 149 44 16 TYR HE2 H 6.91 0.02 3 150 44 16 TYR CA C 56.55 0.10 1 151 44 16 TYR CB C 38.45 0.10 1 152 44 16 TYR CD1 C 133.40 0.10 3 153 44 16 TYR CD2 C 133.40 0.10 3 154 44 16 TYR CE1 C 118.10 0.10 3 155 44 16 TYR CE2 C 118.10 0.10 3 156 44 16 TYR N N 120.68 0.10 1 157 45 17 PRO HA H 4.95 0.02 1 158 45 17 PRO HB2 H 1.96 0.02 1 159 45 17 PRO HB3 H 1.75 0.02 1 160 45 17 PRO HD2 H 4.02 0.02 1 161 45 17 PRO HD3 H 3.91 0.02 1 162 45 17 PRO HG2 H 2.08 0.02 1 163 45 17 PRO HG3 H 2.26 0.02 1 164 45 17 PRO C C 176.15 0.10 1 165 45 17 PRO CA C 61.86 0.10 1 166 45 17 PRO CB C 32.02 0.10 1 167 45 17 PRO CD C 50.60 0.10 1 168 45 17 PRO CG C 27.11 0.10 1 169 46 18 ILE H H 9.20 0.02 1 170 46 18 ILE HA H 4.55 0.02 1 171 46 18 ILE HB H 1.54 0.02 1 172 46 18 ILE HD1 H 0.73 0.02 1 173 46 18 ILE HG12 H 1.57 0.02 1 174 46 18 ILE HG13 H 1.03 0.02 1 175 46 18 ILE HG2 H 0.90 0.02 1 176 46 18 ILE C C 171.94 0.10 1 177 46 18 ILE CA C 59.73 0.10 1 178 46 18 ILE CB C 41.89 0.10 1 179 46 18 ILE CD1 C 15.17 0.10 1 180 46 18 ILE CG1 C 30.97 0.10 1 181 46 18 ILE CG2 C 16.67 0.10 1 182 46 18 ILE N N 125.73 0.10 1 183 47 19 GLU H H 8.47 0.02 1 184 47 19 GLU HA H 5.14 0.02 1 185 47 19 GLU HB2 H 1.82 0.02 1 186 47 19 GLU HB3 H 1.90 0.02 1 187 47 19 GLU HG2 H 1.86 0.02 1 188 47 19 GLU HG3 H 2.06 0.02 1 189 47 19 GLU C C 174.79 0.10 1 190 47 19 GLU CA C 54.54 0.10 1 191 47 19 GLU CB C 31.94 0.10 1 192 47 19 GLU CG C 36.75 0.10 1 193 47 19 GLU N N 125.50 0.10 1 194 48 20 LEU H H 8.58 0.02 1 195 48 20 LEU HA H 4.36 0.02 1 196 48 20 LEU HB2 H 1.52 0.02 1 197 48 20 LEU HB3 H 0.31 0.02 1 198 48 20 LEU HD1 H 0.43 0.02 1 199 48 20 LEU HD2 H 0.29 0.02 1 200 48 20 LEU HG H 1.21 0.02 1 201 48 20 LEU C C 175.69 0.10 1 202 48 20 LEU CA C 53.86 0.10 1 203 48 20 LEU CB C 41.32 0.10 1 204 48 20 LEU CD1 C 25.60 0.10 1 205 48 20 LEU CD2 C 23.95 0.10 1 206 48 20 LEU CG C 28.29 0.10 1 207 48 20 LEU N N 126.21 0.10 1 208 49 21 ARG H H 8.05 0.02 1 209 49 21 ARG HA H 5.09 0.02 1 210 49 21 ARG HB2 H 1.78 0.02 1 211 49 21 ARG HB3 H 1.78 0.02 1 212 49 21 ARG HD2 H 3.12 0.02 1 213 49 21 ARG HD3 H 3.16 0.02 1 214 49 21 ARG HE H 7.19 0.02 1 215 49 21 ARG HG2 H 1.52 0.02 1 216 49 21 ARG HG3 H 1.52 0.02 1 217 49 21 ARG C C 174.70 0.10 1 218 49 21 ARG CA C 56.03 0.10 1 219 49 21 ARG CB C 34.03 0.10 1 220 49 21 ARG CD C 43.57 0.10 1 221 49 21 ARG CG C 27.54 0.10 1 222 49 21 ARG N N 119.07 0.10 1 223 49 21 ARG NE N 84.45 0.10 1 224 50 22 CYS H H 8.70 0.02 1 225 50 22 CYS HA H 5.40 0.02 1 226 50 22 CYS HB2 H 2.67 0.02 1 227 50 22 CYS HB3 H 2.74 0.02 1 228 50 22 CYS CA C 52.12 0.10 1 229 50 22 CYS CB C 41.04 0.10 1 230 50 22 CYS N N 122.91 0.10 1 231 51 23 PRO HA H 4.57 0.02 1 232 51 23 PRO HB2 H 2.22 0.02 1 233 51 23 PRO HB3 H 1.98 0.02 1 234 51 23 PRO HD2 H 3.72 0.02 1 235 51 23 PRO HD3 H 3.83 0.02 1 236 51 23 PRO HG2 H 2.02 0.02 1 237 51 23 PRO HG3 H 2.14 0.02 1 238 51 23 PRO C C 176.67 0.10 1 239 51 23 PRO CA C 62.05 0.10 1 240 51 23 PRO CB C 32.48 0.10 1 241 51 23 PRO CD C 50.54 0.10 1 242 51 23 PRO CG C 27.11 0.10 1 243 52 24 GLY H H 8.29 0.02 1 244 52 24 GLY HA2 H 3.70 0.02 1 245 52 24 GLY HA3 H 3.89 0.02 1 246 52 24 GLY C C 174.75 0.10 1 247 52 24 GLY CA C 47.41 0.10 1 248 52 24 GLY N N 106.21 0.10 1 249 53 25 SER H H 8.77 0.02 1 250 53 25 SER HA H 4.55 0.02 1 251 53 25 SER HB2 H 4.05 0.02 1 252 53 25 SER HB3 H 3.79 0.02 1 253 53 25 SER C C 174.15 0.10 1 254 53 25 SER CA C 57.21 0.10 1 255 53 25 SER CB C 64.03 0.10 1 256 53 25 SER N N 120.59 0.10 1 257 54 26 ASP H H 7.97 0.02 1 258 54 26 ASP HA H 4.68 0.02 1 259 54 26 ASP HB2 H 2.75 0.02 1 260 54 26 ASP HB3 H 2.37 0.02 1 261 54 26 ASP C C 174.59 0.10 1 262 54 26 ASP CA C 54.88 0.10 1 263 54 26 ASP CB C 41.63 0.10 1 264 54 26 ASP N N 124.17 0.10 1 265 55 27 VAL H H 9.10 0.02 1 266 55 27 VAL HA H 4.65 0.02 1 267 55 27 VAL HB H 1.65 0.02 1 268 55 27 VAL HG1 H 0.66 0.02 1 269 55 27 VAL HG2 H 0.87 0.02 1 270 55 27 VAL C C 175.32 0.10 1 271 55 27 VAL CA C 58.51 0.10 1 272 55 27 VAL CB C 36.60 0.10 1 273 55 27 VAL CG1 C 21.80 0.10 1 274 55 27 VAL CG2 C 18.14 0.10 1 275 55 27 VAL N N 107.83 0.10 1 276 56 28 ILE H H 8.50 0.02 1 277 56 28 ILE HA H 4.22 0.02 1 278 56 28 ILE HB H 1.99 0.02 1 279 56 28 ILE HD1 H 0.45 0.02 1 280 56 28 ILE HG12 H 0.72 0.02 1 281 56 28 ILE HG13 H 1.78 0.02 1 282 56 28 ILE HG2 H 0.60 0.02 1 283 56 28 ILE C C 177.51 0.10 1 284 56 28 ILE CA C 62.52 0.10 1 285 56 28 ILE CB C 39.72 0.10 1 286 56 28 ILE CD1 C 16.45 0.10 1 287 56 28 ILE CG1 C 30.67 0.10 1 288 56 28 ILE CG2 C 18.68 0.10 1 289 56 28 ILE N N 121.58 0.10 1 290 57 29 MET H H 8.73 0.02 1 291 57 29 MET HA H 4.75 0.02 1 292 57 29 MET HB2 H 2.01 0.02 1 293 57 29 MET HB3 H 1.81 0.02 1 294 57 29 MET HE H 2.11 0.02 1 295 57 29 MET HG2 H 2.47 0.02 1 296 57 29 MET HG3 H 2.47 0.02 1 297 57 29 MET C C 176.02 0.10 1 298 57 29 MET CA C 54.33 0.10 1 299 57 29 MET CB C 34.40 0.10 1 300 57 29 MET CE C 17.09 0.10 1 301 57 29 MET CG C 32.34 0.10 1 302 57 29 MET N N 125.77 0.10 1 303 58 30 VAL H H 9.68 0.02 1 304 58 30 VAL HA H 3.71 0.02 1 305 58 30 VAL HB H 2.09 0.02 1 306 58 30 VAL HG1 H 0.93 0.02 1 307 58 30 VAL HG2 H 0.69 0.02 1 308 58 30 VAL C C 175.44 0.10 1 309 58 30 VAL CA C 65.91 0.10 1 310 58 30 VAL CB C 31.45 0.10 1 311 58 30 VAL CG1 C 21.99 0.10 1 312 58 30 VAL CG2 C 22.47 0.10 1 313 58 30 VAL N N 129.74 0.10 1 314 59 31 GLU H H 9.42 0.02 1 315 59 31 GLU HA H 4.77 0.02 1 316 59 31 GLU HB2 H 1.80 0.02 1 317 59 31 GLU HB3 H 1.98 0.02 1 318 59 31 GLU HG2 H 2.29 0.02 1 319 59 31 GLU HG3 H 2.29 0.02 1 320 59 31 GLU C C 175.95 0.10 1 321 59 31 GLU CA C 57.43 0.10 1 322 59 31 GLU CB C 31.99 0.10 1 323 59 31 GLU CG C 35.32 0.10 1 324 59 31 GLU N N 128.98 0.10 1 325 60 32 ASN H H 8.22 0.02 1 326 60 32 ASN HA H 4.71 0.02 1 327 60 32 ASN HB2 H 2.75 0.02 1 328 60 32 ASN HB3 H 2.75 0.02 1 329 60 32 ASN HD21 H 6.75 0.02 1 330 60 32 ASN HD22 H 7.57 0.02 1 331 60 32 ASN C C 173.40 0.10 1 332 60 32 ASN CA C 53.18 0.10 1 333 60 32 ASN CB C 41.74 0.10 1 334 60 32 ASN CG C 176.56 0.10 1 335 60 32 ASN N N 113.67 0.10 1 336 60 32 ASN ND2 N 113.29 0.10 1 337 61 33 ALA H H 8.80 0.02 1 338 61 33 ALA HA H 5.43 0.02 1 339 61 33 ALA HB H 1.32 0.02 1 340 61 33 ALA C C 174.72 0.10 1 341 61 33 ALA CA C 52.24 0.10 1 342 61 33 ALA CB C 23.18 0.10 1 343 61 33 ALA N N 121.03 0.10 1 344 62 34 ASN H H 8.79 0.02 1 345 62 34 ASN HA H 4.96 0.02 1 346 62 34 ASN HB2 H 2.78 0.02 1 347 62 34 ASN HB3 H 2.65 0.02 1 348 62 34 ASN HD21 H 6.32 0.02 1 349 62 34 ASN HD22 H 8.05 0.02 1 350 62 34 ASN C C 172.62 0.10 1 351 62 34 ASN CA C 53.44 0.10 1 352 62 34 ASN CB C 42.75 0.10 1 353 62 34 ASN CG C 176.92 0.10 1 354 62 34 ASN N N 114.84 0.10 1 355 62 34 ASN ND2 N 114.93 0.10 1 356 63 35 TYR H H 7.20 0.02 1 357 63 35 TYR HA H 5.23 0.02 1 358 63 35 TYR HB2 H 2.20 0.02 1 359 63 35 TYR HB3 H 2.52 0.02 1 360 63 35 TYR HD1 H 6.55 0.02 3 361 63 35 TYR HD2 H 6.55 0.02 3 362 63 35 TYR HE1 H 6.34 0.02 3 363 63 35 TYR HE2 H 6.34 0.02 3 364 63 35 TYR C C 172.14 0.10 1 365 63 35 TYR CA C 55.66 0.10 1 366 63 35 TYR CB C 41.29 0.10 1 367 63 35 TYR CD1 C 132.23 0.10 3 368 63 35 TYR CD2 C 132.23 0.10 3 369 63 35 TYR CE1 C 116.90 0.10 3 370 63 35 TYR CE2 C 116.90 0.10 3 371 63 35 TYR N N 124.86 0.10 1 372 64 36 GLY H H 7.42 0.02 1 373 64 36 GLY HA2 H 2.71 0.02 1 374 64 36 GLY HA3 H 3.84 0.02 1 375 64 36 GLY C C 170.66 0.10 1 376 64 36 GLY CA C 46.21 0.10 1 377 64 36 GLY N N 110.36 0.10 1 378 65 37 ARG H H 8.44 0.02 1 379 65 37 ARG HA H 3.69 0.02 1 380 65 37 ARG HB2 H 1.96 0.02 1 381 65 37 ARG HB3 H 1.64 0.02 1 382 65 37 ARG HD2 H 2.92 0.02 1 383 65 37 ARG HD3 H 3.48 0.02 1 384 65 37 ARG HE H 7.39 0.02 1 385 65 37 ARG HG2 H 1.91 0.02 1 386 65 37 ARG HG3 H 1.52 0.02 1 387 65 37 ARG C C 173.45 0.10 1 388 65 37 ARG CA C 58.85 0.10 1 389 65 37 ARG CB C 31.35 0.10 1 390 65 37 ARG CD C 42.85 0.10 1 391 65 37 ARG CG C 30.37 0.10 1 392 65 37 ARG N N 123.44 0.10 1 393 65 37 ARG NE N 80.61 0.10 1 394 66 38 THR H H 7.70 0.02 1 395 66 38 THR HA H 4.88 0.02 1 396 66 38 THR HB H 4.57 0.02 1 397 66 38 THR HG2 H 0.66 0.02 1 398 66 38 THR C C 172.92 0.10 1 399 66 38 THR CA C 60.15 0.10 1 400 66 38 THR CB C 69.43 0.10 1 401 66 38 THR CG2 C 21.89 0.10 1 402 66 38 THR N N 113.96 0.10 1 403 67 39 ASP H H 7.52 0.02 1 404 67 39 ASP HA H 4.92 0.02 1 405 67 39 ASP HB2 H 2.58 0.02 1 406 67 39 ASP HB3 H 2.69 0.02 1 407 67 39 ASP C C 175.26 0.10 1 408 67 39 ASP CA C 54.10 0.10 1 409 67 39 ASP CB C 46.44 0.10 1 410 67 39 ASP N N 122.91 0.10 1 411 68 40 ASP H H 8.72 0.02 1 412 68 40 ASP HA H 4.66 0.02 1 413 68 40 ASP HB2 H 3.09 0.02 1 414 68 40 ASP HB3 H 2.59 0.02 1 415 68 40 ASP C C 175.52 0.10 1 416 68 40 ASP CA C 54.28 0.10 1 417 68 40 ASP CB C 40.20 0.10 1 418 68 40 ASP N N 123.95 0.10 1 419 69 41 LYS H H 8.77 0.02 1 420 69 41 LYS HA H 4.52 0.02 1 421 69 41 LYS HB2 H 1.82 0.02 1 422 69 41 LYS HB3 H 1.82 0.02 1 423 69 41 LYS HD2 H 1.67 0.02 1 424 69 41 LYS HD3 H 1.67 0.02 1 425 69 41 LYS HE2 H 3.00 0.02 1 426 69 41 LYS HE3 H 3.00 0.02 1 427 69 41 LYS HG2 H 1.42 0.02 1 428 69 41 LYS HG3 H 1.48 0.02 1 429 69 41 LYS C C 176.95 0.10 1 430 69 41 LYS CA C 55.88 0.10 1 431 69 41 LYS CB C 33.80 0.10 1 432 69 41 LYS CD C 28.34 0.10 1 433 69 41 LYS CE C 42.05 0.10 1 434 69 41 LYS CG C 24.27 0.10 1 435 69 41 LYS N N 116.90 0.10 1 436 70 42 ILE H H 7.02 0.02 1 437 70 42 ILE HA H 3.86 0.02 1 438 70 42 ILE HB H 1.18 0.02 1 439 70 42 ILE HD1 H 0.48 0.02 1 440 70 42 ILE HG12 H 0.84 0.02 1 441 70 42 ILE HG13 H 1.23 0.02 1 442 70 42 ILE HG2 H 0.10 0.02 1 443 70 42 ILE C C 175.41 0.10 1 444 70 42 ILE CA C 60.52 0.10 1 445 70 42 ILE CB C 40.31 0.10 1 446 70 42 ILE CD1 C 12.73 0.10 1 447 70 42 ILE CG1 C 27.83 0.10 1 448 70 42 ILE CG2 C 17.86 0.10 1 449 70 42 ILE N N 119.36 0.10 1 450 71 43 CYS H H 9.02 0.02 1 451 71 43 CYS HA H 4.20 0.02 1 452 71 43 CYS HB2 H 3.10 0.02 1 453 71 43 CYS HB3 H 3.10 0.02 1 454 71 43 CYS C C 172.85 0.10 1 455 71 43 CYS CA C 58.19 0.10 1 456 71 43 CYS CB C 37.01 0.10 1 457 71 43 CYS N N 119.68 0.10 1 458 72 44 ASP H H 7.92 0.02 1 459 72 44 ASP HA H 4.27 0.02 1 460 72 44 ASP HB2 H 2.49 0.02 1 461 72 44 ASP HB3 H 2.49 0.02 1 462 72 44 ASP C C 174.99 0.10 1 463 72 44 ASP CA C 56.14 0.10 1 464 72 44 ASP CB C 42.20 0.10 1 465 72 44 ASP N N 119.22 0.10 1 466 73 45 ALA H H 8.22 0.02 1 467 73 45 ALA HA H 4.22 0.02 1 468 73 45 ALA HB H 1.14 0.02 1 469 73 45 ALA C C 175.40 0.10 1 470 73 45 ALA CA C 51.07 0.10 1 471 73 45 ALA CB C 21.12 0.10 1 472 73 45 ALA N N 126.52 0.10 1 473 74 46 ASP H H 7.87 0.02 1 474 74 46 ASP HA H 4.69 0.02 1 475 74 46 ASP HB2 H 2.51 0.02 1 476 74 46 ASP HB3 H 2.51 0.02 1 477 74 46 ASP CA C 53.47 0.10 1 478 74 46 ASP CB C 41.31 0.10 1 479 74 46 ASP N N 120.36 0.10 1 480 75 47 PRO HA H 4.08 0.02 1 481 75 47 PRO HB2 H 1.82 0.02 1 482 75 47 PRO HB3 H 2.35 0.02 1 483 75 47 PRO HD2 H 3.75 0.02 1 484 75 47 PRO HD3 H 3.84 0.02 1 485 75 47 PRO HG2 H 2.04 0.02 1 486 75 47 PRO HG3 H 2.04 0.02 1 487 75 47 PRO C C 179.97 0.10 1 488 75 47 PRO CA C 66.30 0.10 1 489 75 47 PRO CB C 31.89 0.10 1 490 75 47 PRO CD C 50.49 0.10 1 491 75 47 PRO CG C 27.62 0.10 1 492 76 48 PHE H H 8.28 0.02 1 493 76 48 PHE HA H 4.55 0.02 1 494 76 48 PHE HB2 H 3.23 0.02 1 495 76 48 PHE HB3 H 3.23 0.02 1 496 76 48 PHE HD1 H 7.41 0.02 3 497 76 48 PHE HD2 H 7.41 0.02 3 498 76 48 PHE HE1 H 7.42 0.02 3 499 76 48 PHE HE2 H 7.42 0.02 3 500 76 48 PHE C C 177.63 0.10 1 501 76 48 PHE CA C 59.73 0.10 1 502 76 48 PHE CB C 37.82 0.10 1 503 76 48 PHE CD1 C 131.90 0.10 3 504 76 48 PHE CD2 C 131.90 0.10 3 505 76 48 PHE N N 116.00 0.10 1 506 77 49 GLN H H 8.07 0.02 1 507 77 49 GLN HA H 4.73 0.02 1 508 77 49 GLN HB2 H 2.23 0.02 1 509 77 49 GLN HB3 H 2.46 0.02 1 510 77 49 GLN HE21 H 6.71 0.02 1 511 77 49 GLN HE22 H 7.48 0.02 1 512 77 49 GLN HG2 H 2.37 0.02 1 513 77 49 GLN HG3 H 2.06 0.02 1 514 77 49 GLN C C 175.97 0.10 1 515 77 49 GLN CA C 56.49 0.10 1 516 77 49 GLN CB C 30.02 0.10 1 517 77 49 GLN CD C 180.02 0.10 1 518 77 49 GLN CG C 34.68 0.10 1 519 77 49 GLN N N 117.69 0.10 1 520 77 49 GLN NE2 N 111.13 0.10 1 521 78 50 MET H H 7.51 0.02 1 522 78 50 MET HA H 4.51 0.02 1 523 78 50 MET HB2 H 1.85 0.02 1 524 78 50 MET HB3 H 2.45 0.02 1 525 78 50 MET HE H 2.02 0.02 1 526 78 50 MET HG2 H 2.12 0.02 1 527 78 50 MET HG3 H 2.50 0.02 1 528 78 50 MET C C 173.88 0.10 1 529 78 50 MET CA C 55.21 0.10 1 530 78 50 MET CB C 35.48 0.10 1 531 78 50 MET CE C 17.22 0.10 1 532 78 50 MET CG C 31.38 0.10 1 533 78 50 MET N N 116.38 0.10 1 534 79 51 GLU H H 6.98 0.02 1 535 79 51 GLU HA H 4.06 0.02 1 536 79 51 GLU HB2 H 2.00 0.02 1 537 79 51 GLU HB3 H 2.00 0.02 1 538 79 51 GLU HG2 H 2.26 0.02 1 539 79 51 GLU HG3 H 2.45 0.02 1 540 79 51 GLU C C 177.14 0.10 1 541 79 51 GLU CA C 58.35 0.10 1 542 79 51 GLU CB C 31.02 0.10 1 543 79 51 GLU CG C 36.51 0.10 1 544 79 51 GLU N N 116.42 0.10 1 545 80 52 ASN H H 7.86 0.02 1 546 80 52 ASN HA H 4.48 0.02 1 547 80 52 ASN HB2 H 2.53 0.02 1 548 80 52 ASN HB3 H 3.28 0.02 1 549 80 52 ASN HD21 H 6.82 0.02 1 550 80 52 ASN HD22 H 7.09 0.02 1 551 80 52 ASN C C 173.28 0.10 1 552 80 52 ASN CA C 52.57 0.10 1 553 80 52 ASN CB C 37.66 0.10 1 554 80 52 ASN CG C 177.75 0.10 1 555 80 52 ASN N N 117.54 0.10 1 556 80 52 ASN ND2 N 107.90 0.10 1 557 81 53 VAL H H 7.42 0.02 1 558 81 53 VAL HA H 4.18 0.02 1 559 81 53 VAL HB H 2.22 0.02 1 560 81 53 VAL HG1 H 0.70 0.02 1 561 81 53 VAL HG2 H 0.81 0.02 1 562 81 53 VAL C C 175.71 0.10 1 563 81 53 VAL CA C 59.87 0.10 1 564 81 53 VAL CB C 29.82 0.10 1 565 81 53 VAL CG1 C 21.41 0.10 1 566 81 53 VAL CG2 C 18.39 0.10 1 567 81 53 VAL N N 113.52 0.10 1 568 82 54 GLN H H 8.11 0.02 1 569 82 54 GLN HA H 4.52 0.02 1 570 82 54 GLN HB2 H 2.33 0.02 1 571 82 54 GLN HB3 H 1.87 0.02 1 572 82 54 GLN HE21 H 6.84 0.02 1 573 82 54 GLN HE22 H 7.51 0.02 1 574 82 54 GLN HG2 H 2.32 0.02 1 575 82 54 GLN HG3 H 2.32 0.02 1 576 82 54 GLN C C 173.99 0.10 1 577 82 54 GLN CA C 53.27 0.10 1 578 82 54 GLN CB C 28.86 0.10 1 579 82 54 GLN CD C 181.32 0.10 1 580 82 54 GLN CG C 33.63 0.10 1 581 82 54 GLN N N 121.64 0.10 1 582 82 54 GLN NE2 N 111.86 0.10 1 583 83 55 CYS H H 7.46 0.02 1 584 83 55 CYS HA H 4.85 0.02 1 585 83 55 CYS HB2 H 2.51 0.02 1 586 83 55 CYS HB3 H 3.35 0.02 1 587 83 55 CYS C C 172.43 0.10 1 588 83 55 CYS CA C 54.72 0.10 1 589 83 55 CYS CB C 41.85 0.10 1 590 83 55 CYS N N 121.80 0.10 1 591 84 56 TYR H H 8.72 0.02 1 592 84 56 TYR HA H 4.87 0.02 1 593 84 56 TYR HB2 H 2.79 0.02 1 594 84 56 TYR HB3 H 2.90 0.02 1 595 84 56 TYR HD1 H 6.90 0.02 3 596 84 56 TYR HD2 H 6.90 0.02 3 597 84 56 TYR HE1 H 6.70 0.02 3 598 84 56 TYR HE2 H 6.70 0.02 3 599 84 56 TYR C C 173.82 0.10 1 600 84 56 TYR CA C 56.55 0.10 1 601 84 56 TYR CB C 42.08 0.10 1 602 84 56 TYR CD1 C 133.43 0.10 3 603 84 56 TYR CD2 C 133.43 0.10 3 604 84 56 TYR CE1 C 117.88 0.10 3 605 84 56 TYR CE2 C 117.88 0.10 3 606 84 56 TYR N N 126.84 0.10 1 607 85 57 LEU H H 8.47 0.02 1 608 85 57 LEU HA H 5.14 0.02 1 609 85 57 LEU HB2 H 1.61 0.02 1 610 85 57 LEU HB3 H 2.52 0.02 1 611 85 57 LEU HD1 H 1.17 0.02 1 612 85 57 LEU HD2 H 1.28 0.02 1 613 85 57 LEU HG H 1.52 0.02 1 614 85 57 LEU CA C 51.69 0.10 1 615 85 57 LEU CB C 44.61 0.10 1 616 85 57 LEU CD1 C 24.29 0.10 1 617 85 57 LEU CD2 C 28.38 0.10 1 618 85 57 LEU CG C 28.57 0.10 1 619 85 57 LEU N N 121.31 0.10 1 620 86 58 PRO HA H 4.67 0.02 1 621 86 58 PRO HB2 H 2.56 0.02 1 622 86 58 PRO HB3 H 2.14 0.02 1 623 86 58 PRO HD2 H 4.09 0.02 1 624 86 58 PRO HD3 H 3.85 0.02 1 625 86 58 PRO HG2 H 2.27 0.02 1 626 86 58 PRO HG3 H 2.11 0.02 1 627 86 58 PRO C C 178.76 0.10 1 628 86 58 PRO CA C 65.56 0.10 1 629 86 58 PRO CB C 31.93 0.10 1 630 86 58 PRO CD C 51.08 0.10 1 631 86 58 PRO CG C 27.61 0.10 1 632 87 59 ASP H H 8.40 0.02 1 633 87 59 ASP HA H 4.84 0.02 1 634 87 59 ASP HB2 H 2.45 0.02 1 635 87 59 ASP HB3 H 2.92 0.02 1 636 87 59 ASP C C 176.54 0.10 1 637 87 59 ASP CA C 55.53 0.10 1 638 87 59 ASP CB C 40.46 0.10 1 639 87 59 ASP N N 113.55 0.10 1 640 88 60 ALA H H 8.49 0.02 1 641 88 60 ALA HA H 4.09 0.02 1 642 88 60 ALA HB H 1.55 0.02 1 643 88 60 ALA C C 178.57 0.10 1 644 88 60 ALA CA C 56.49 0.10 1 645 88 60 ALA CB C 18.34 0.10 1 646 88 60 ALA N N 121.89 0.10 1 647 89 61 PHE H H 8.52 0.02 1 648 89 61 PHE HA H 4.12 0.02 1 649 89 61 PHE HB2 H 3.61 0.02 1 650 89 61 PHE HB3 H 3.34 0.02 1 651 89 61 PHE HD1 H 7.07 0.02 3 652 89 61 PHE HD2 H 7.07 0.02 3 653 89 61 PHE HE1 H 7.20 0.02 3 654 89 61 PHE HE2 H 7.20 0.02 3 655 89 61 PHE C C 177.73 0.10 1 656 89 61 PHE CA C 61.75 0.10 1 657 89 61 PHE CB C 38.77 0.10 1 658 89 61 PHE CD1 C 130.85 0.10 3 659 89 61 PHE CD2 C 130.85 0.10 3 660 89 61 PHE CE1 C 131.55 0.10 3 661 89 61 PHE CE2 C 131.55 0.10 3 662 89 61 PHE N N 117.16 0.10 1 663 90 62 LYS H H 7.97 0.02 1 664 90 62 LYS HA H 3.79 0.02 1 665 90 62 LYS HB2 H 1.95 0.02 1 666 90 62 LYS HB3 H 2.04 0.02 1 667 90 62 LYS HD2 H 1.72 0.02 1 668 90 62 LYS HD3 H 1.72 0.02 1 669 90 62 LYS HE2 H 3.00 0.02 1 670 90 62 LYS HE3 H 3.00 0.02 1 671 90 62 LYS HG2 H 1.56 0.02 1 672 90 62 LYS HG3 H 1.43 0.02 1 673 90 62 LYS C C 178.46 0.10 1 674 90 62 LYS CA C 59.75 0.10 1 675 90 62 LYS CB C 32.18 0.10 1 676 90 62 LYS CD C 29.52 0.10 1 677 90 62 LYS CE C 42.05 0.10 1 678 90 62 LYS CG C 24.89 0.10 1 679 90 62 LYS N N 124.87 0.10 1 680 91 63 ILE H H 8.27 0.02 1 681 91 63 ILE HA H 3.59 0.02 1 682 91 63 ILE HB H 1.59 0.02 1 683 91 63 ILE HD1 H 0.77 0.02 1 684 91 63 ILE HG12 H 0.93 0.02 1 685 91 63 ILE HG13 H 1.71 0.02 1 686 91 63 ILE HG2 H 0.38 0.02 1 687 91 63 ILE C C 178.60 0.10 1 688 91 63 ILE CA C 65.42 0.10 1 689 91 63 ILE CB C 39.26 0.10 1 690 91 63 ILE CD1 C 14.30 0.10 1 691 91 63 ILE CG1 C 29.40 0.10 1 692 91 63 ILE CG2 C 16.45 0.10 1 693 91 63 ILE N N 120.26 0.10 1 694 92 64 MET H H 8.28 0.02 1 695 92 64 MET HA H 4.47 0.02 1 696 92 64 MET HB2 H 2.01 0.02 1 697 92 64 MET HB3 H 1.74 0.02 1 698 92 64 MET HE H 1.85 0.02 1 699 92 64 MET HG2 H 2.49 0.02 1 700 92 64 MET HG3 H 2.76 0.02 1 701 92 64 MET C C 178.81 0.10 1 702 92 64 MET CA C 55.34 0.10 1 703 92 64 MET CB C 29.20 0.10 1 704 92 64 MET CE C 16.04 0.10 1 705 92 64 MET CG C 31.86 0.10 1 706 92 64 MET N N 114.61 0.10 1 707 93 65 SER H H 8.12 0.02 1 708 93 65 SER HA H 3.82 0.02 1 709 93 65 SER HB2 H 3.73 0.02 1 710 93 65 SER HB3 H 3.50 0.02 1 711 93 65 SER C C 175.71 0.10 1 712 93 65 SER CA C 62.36 0.10 1 713 93 65 SER CB C 62.68 0.10 1 714 93 65 SER N N 117.30 0.10 1 715 94 66 GLN H H 8.02 0.02 1 716 94 66 GLN HA H 3.89 0.02 1 717 94 66 GLN HB2 H 2.14 0.02 1 718 94 66 GLN HB3 H 2.05 0.02 1 719 94 66 GLN HE21 H 6.77 0.02 1 720 94 66 GLN HE22 H 7.36 0.02 1 721 94 66 GLN HG2 H 2.34 0.02 1 722 94 66 GLN HG3 H 2.48 0.02 1 723 94 66 GLN C C 178.88 0.10 1 724 94 66 GLN CA C 58.83 0.10 1 725 94 66 GLN CB C 28.24 0.10 1 726 94 66 GLN CD C 180.13 0.10 1 727 94 66 GLN CG C 34.06 0.10 1 728 94 66 GLN N N 120.65 0.10 1 729 94 66 GLN NE2 N 110.98 0.10 1 730 95 67 ARG H H 7.79 0.02 1 731 95 67 ARG HA H 4.09 0.02 1 732 95 67 ARG HB2 H 1.76 0.02 1 733 95 67 ARG HB3 H 1.76 0.02 1 734 95 67 ARG HD2 H 2.95 0.02 1 735 95 67 ARG HD3 H 3.04 0.02 1 736 95 67 ARG HE H 8.05 0.02 1 737 95 67 ARG HG2 H 1.67 0.02 1 738 95 67 ARG HG3 H 1.60 0.02 1 739 95 67 ARG C C 177.89 0.10 1 740 95 67 ARG CA C 58.27 0.10 1 741 95 67 ARG CB C 31.40 0.10 1 742 95 67 ARG CD C 42.67 0.10 1 743 95 67 ARG CG C 28.34 0.10 1 744 95 67 ARG N N 115.46 0.10 1 745 95 67 ARG NE N 92.26 0.10 1 746 96 68 CYS H H 7.75 0.02 1 747 96 68 CYS HA H 4.78 0.02 1 748 96 68 CYS HB2 H 2.86 0.02 1 749 96 68 CYS HB3 H 2.86 0.02 1 750 96 68 CYS C C 173.42 0.10 1 751 96 68 CYS CA C 55.89 0.10 1 752 96 68 CYS CB C 44.77 0.10 1 753 96 68 CYS N N 111.38 0.10 1 754 97 69 ASN H H 8.14 0.02 1 755 97 69 ASN HA H 4.65 0.02 1 756 97 69 ASN HB2 H 3.02 0.02 1 757 97 69 ASN HB3 H 2.63 0.02 1 758 97 69 ASN HD21 H 7.33 0.02 1 759 97 69 ASN HD22 H 8.09 0.02 1 760 97 69 ASN C C 178.50 0.10 1 761 97 69 ASN CA C 53.99 0.10 1 762 97 69 ASN CB C 36.93 0.10 1 763 97 69 ASN CG C 175.81 0.10 1 764 97 69 ASN N N 117.62 0.10 1 765 97 69 ASN ND2 N 108.41 0.10 1 766 98 70 ASN H H 9.13 0.02 1 767 98 70 ASN HA H 4.19 0.02 1 768 98 70 ASN HB2 H 3.23 0.02 1 769 98 70 ASN HB3 H 2.95 0.02 1 770 98 70 ASN HD22 H 8.44 0.02 1 771 98 70 ASN C C 173.58 0.10 1 772 98 70 ASN CA C 54.29 0.10 1 773 98 70 ASN CB C 38.12 0.10 1 774 98 70 ASN CG C 175.52 0.10 1 775 98 70 ASN N N 111.05 0.10 1 776 98 70 ASN ND2 N 130.61 0.10 1 777 99 71 ARG H H 7.57 0.02 1 778 99 71 ARG HA H 4.79 0.02 1 779 99 71 ARG HB2 H 1.76 0.02 1 780 99 71 ARG HB3 H 2.07 0.02 1 781 99 71 ARG HD2 H 3.25 0.02 1 782 99 71 ARG HD3 H 3.25 0.02 1 783 99 71 ARG HE H 7.08 0.02 1 784 99 71 ARG HG2 H 1.53 0.02 1 785 99 71 ARG HG3 H 1.62 0.02 1 786 99 71 ARG C C 176.24 0.10 1 787 99 71 ARG CA C 54.45 0.10 1 788 99 71 ARG CB C 33.08 0.10 1 789 99 71 ARG CD C 43.99 0.10 1 790 99 71 ARG CG C 27.68 0.10 1 791 99 71 ARG N N 116.65 0.10 1 792 99 71 ARG NE N 86.10 0.10 1 793 100 72 THR H H 8.74 0.02 1 794 100 72 THR HA H 4.38 0.02 1 795 100 72 THR HB H 4.11 0.02 1 796 100 72 THR HG2 H 1.32 0.02 1 797 100 72 THR C C 173.04 0.10 1 798 100 72 THR CA C 65.24 0.10 1 799 100 72 THR CB C 70.01 0.10 1 800 100 72 THR CG2 C 22.62 0.10 1 801 100 72 THR N N 116.16 0.10 1 802 101 73 GLN H H 7.29 0.02 1 803 101 73 GLN HA H 5.22 0.02 1 804 101 73 GLN HB2 H 1.96 0.02 1 805 101 73 GLN HB3 H 2.05 0.02 1 806 101 73 GLN HE21 H 6.61 0.02 1 807 101 73 GLN HE22 H 7.59 0.02 1 808 101 73 GLN HG2 H 2.28 0.02 1 809 101 73 GLN HG3 H 2.28 0.02 1 810 101 73 GLN C C 174.24 0.10 1 811 101 73 GLN CA C 54.06 0.10 1 812 101 73 GLN CB C 31.38 0.10 1 813 101 73 GLN CD C 180.07 0.10 1 814 101 73 GLN CG C 32.68 0.10 1 815 101 73 GLN N N 115.13 0.10 1 816 101 73 GLN NE2 N 110.90 0.10 1 817 102 74 CYS H H 8.77 0.02 1 818 102 74 CYS HA H 4.68 0.02 1 819 102 74 CYS HB2 H 2.97 0.02 1 820 102 74 CYS HB3 H 2.97 0.02 1 821 102 74 CYS C C 170.92 0.10 1 822 102 74 CYS CA C 54.88 0.10 1 823 102 74 CYS CB C 45.82 0.10 1 824 102 74 CYS N N 119.55 0.10 1 825 103 75 VAL H H 8.46 0.02 1 826 103 75 VAL HA H 5.28 0.02 1 827 103 75 VAL HB H 1.83 0.02 1 828 103 75 VAL HG1 H 0.83 0.02 1 829 103 75 VAL HG2 H 0.89 0.02 1 830 103 75 VAL C C 175.85 0.10 1 831 103 75 VAL CA C 60.95 0.10 1 832 103 75 VAL CB C 34.53 0.10 1 833 103 75 VAL CG1 C 20.67 0.10 1 834 103 75 VAL CG2 C 21.19 0.10 1 835 103 75 VAL N N 125.28 0.10 1 836 104 76 VAL H H 8.23 0.02 1 837 104 76 VAL HA H 4.20 0.02 1 838 104 76 VAL HB H 1.65 0.02 1 839 104 76 VAL HG1 H 0.79 0.02 1 840 104 76 VAL HG2 H 0.78 0.02 1 841 104 76 VAL C C 174.22 0.10 1 842 104 76 VAL CA C 60.81 0.10 1 843 104 76 VAL CB C 36.60 0.10 1 844 104 76 VAL CG1 C 20.70 0.10 1 845 104 76 VAL CG2 C 21.47 0.10 1 846 104 76 VAL N N 126.66 0.10 1 847 105 77 VAL H H 8.73 0.02 1 848 105 77 VAL HA H 3.88 0.02 1 849 105 77 VAL HB H 1.89 0.02 1 850 105 77 VAL HG1 H 0.55 0.02 1 851 105 77 VAL HG2 H 0.82 0.02 1 852 105 77 VAL C C 175.89 0.10 1 853 105 77 VAL CA C 63.38 0.10 1 854 105 77 VAL CB C 31.45 0.10 1 855 105 77 VAL CG1 C 20.59 0.10 1 856 105 77 VAL CG2 C 22.18 0.10 1 857 105 77 VAL N N 127.31 0.10 1 858 106 78 ALA H H 8.32 0.02 1 859 106 78 ALA HA H 4.01 0.02 1 860 106 78 ALA HB H 1.46 0.02 1 861 106 78 ALA C C 175.56 0.10 1 862 106 78 ALA CA C 51.76 0.10 1 863 106 78 ALA CB C 18.94 0.10 1 864 106 78 ALA N N 132.05 0.10 1 865 107 79 GLY H H 6.93 0.02 1 866 107 79 GLY HA2 H 4.15 0.02 1 867 107 79 GLY HA3 H 4.32 0.02 1 868 107 79 GLY C C 174.20 0.10 1 869 107 79 GLY CA C 45.87 0.10 1 870 107 79 GLY N N 111.94 0.10 1 871 108 80 SER H H 8.30 0.02 1 872 108 80 SER HA H 4.75 0.02 1 873 108 80 SER HB2 H 4.02 0.02 1 874 108 80 SER HB3 H 4.09 0.02 1 875 108 80 SER C C 174.71 0.10 1 876 108 80 SER CA C 59.58 0.10 1 877 108 80 SER CB C 63.80 0.10 1 878 108 80 SER N N 114.58 0.10 1 879 109 81 ASP H H 8.37 0.02 1 880 109 81 ASP HA H 4.39 0.02 1 881 109 81 ASP HB2 H 2.59 0.02 1 882 109 81 ASP HB3 H 2.59 0.02 1 883 109 81 ASP C C 176.44 0.10 1 884 109 81 ASP CA C 56.51 0.10 1 885 109 81 ASP CB C 40.27 0.10 1 886 109 81 ASP N N 119.51 0.10 1 887 110 82 ALA H H 7.58 0.02 1 888 110 82 ALA HA H 4.10 0.02 1 889 110 82 ALA HB H 0.80 0.02 1 890 110 82 ALA C C 176.27 0.10 1 891 110 82 ALA CA C 52.64 0.10 1 892 110 82 ALA CB C 20.27 0.10 1 893 110 82 ALA N N 119.67 0.10 1 894 111 83 PHE H H 7.84 0.02 1 895 111 83 PHE HA H 4.79 0.02 1 896 111 83 PHE HB2 H 2.23 0.02 1 897 111 83 PHE HB3 H 2.68 0.02 1 898 111 83 PHE HD1 H 6.88 0.02 3 899 111 83 PHE HD2 H 6.88 0.02 3 900 111 83 PHE HE1 H 6.95 0.02 3 901 111 83 PHE HE2 H 6.95 0.02 3 902 111 83 PHE HZ H 7.14 0.02 1 903 111 83 PHE CA C 54.45 0.10 1 904 111 83 PHE CB C 41.80 0.10 1 905 111 83 PHE CD1 C 132.11 0.10 3 906 111 83 PHE CD2 C 132.11 0.10 3 907 111 83 PHE CE1 C 129.77 0.10 3 908 111 83 PHE CE2 C 129.77 0.10 3 909 111 83 PHE CZ C 129.69 0.10 1 910 111 83 PHE N N 114.62 0.10 1 911 112 84 PRO HA H 4.51 0.02 1 912 112 84 PRO HB2 H 2.31 0.02 1 913 112 84 PRO HB3 H 1.83 0.02 1 914 112 84 PRO HD2 H 3.58 0.02 1 915 112 84 PRO HD3 H 3.82 0.02 1 916 112 84 PRO HG2 H 2.02 0.02 1 917 112 84 PRO HG3 H 2.10 0.02 1 918 112 84 PRO C C 173.98 0.10 1 919 112 84 PRO CA C 62.23 0.10 1 920 112 84 PRO CB C 31.99 0.10 1 921 112 84 PRO CD C 50.53 0.10 1 922 112 84 PRO CG C 27.29 0.10 1 923 113 85 ASP H H 8.09 0.02 1 924 113 85 ASP HA H 5.01 0.02 1 925 113 85 ASP HB2 H 2.63 0.02 1 926 113 85 ASP HB3 H 2.98 0.02 1 927 113 85 ASP CA C 51.18 0.10 1 928 113 85 ASP CB C 42.06 0.10 1 929 113 85 ASP N N 117.52 0.10 1 930 114 86 PRO HA H 4.63 0.02 1 931 114 86 PRO HB2 H 2.17 0.02 1 932 114 86 PRO HB3 H 2.17 0.02 1 933 114 86 PRO HD2 H 3.86 0.02 1 934 114 86 PRO HD3 H 4.47 0.02 1 935 114 86 PRO HG2 H 1.79 0.02 1 936 114 86 PRO HG3 H 2.13 0.02 1 937 114 86 PRO C C 177.03 0.10 1 938 114 86 PRO CA C 63.08 0.10 1 939 114 86 PRO CB C 33.29 0.10 1 940 114 86 PRO CD C 50.80 0.10 1 941 114 86 PRO CG C 26.46 0.10 1 942 115 87 CYS H H 8.56 0.02 1 943 115 87 CYS HA H 4.82 0.02 1 944 115 87 CYS HB2 H 3.49 0.02 1 945 115 87 CYS HB3 H 2.99 0.02 1 946 115 87 CYS CA C 54.70 0.10 1 947 115 87 CYS CB C 47.59 0.10 1 948 115 87 CYS N N 113.76 0.10 1 949 116 88 PRO HA H 4.72 0.02 1 950 116 88 PRO HB2 H 1.80 0.02 1 951 116 88 PRO HB3 H 2.26 0.02 1 952 116 88 PRO HD2 H 3.50 0.02 1 953 116 88 PRO HD3 H 3.36 0.02 1 954 116 88 PRO HG2 H 1.80 0.02 1 955 116 88 PRO HG3 H 2.09 0.02 1 956 116 88 PRO C C 174.20 0.10 1 957 116 88 PRO CA C 63.83 0.10 1 958 116 88 PRO CB C 31.64 0.10 1 959 116 88 PRO CD C 49.99 0.10 1 960 116 88 PRO CG C 27.74 0.10 1 961 117 89 GLY H H 9.25 0.02 1 962 117 89 GLY HA2 H 3.70 0.02 1 963 117 89 GLY HA3 H 4.40 0.02 1 964 117 89 GLY C C 174.06 0.10 1 965 117 89 GLY CA C 45.07 0.10 1 966 117 89 GLY N N 114.63 0.10 1 967 118 90 THR H H 7.75 0.02 1 968 118 90 THR HA H 4.57 0.02 1 969 118 90 THR HB H 4.31 0.02 1 970 118 90 THR HG2 H 1.16 0.02 1 971 118 90 THR C C 173.25 0.10 1 972 118 90 THR CA C 62.05 0.10 1 973 118 90 THR CB C 70.88 0.10 1 974 118 90 THR CG2 C 21.20 0.10 1 975 118 90 THR N N 117.37 0.10 1 976 119 91 TYR H H 9.60 0.02 1 977 119 91 TYR HA H 4.86 0.02 1 978 119 91 TYR HB2 H 3.15 0.02 1 979 119 91 TYR HB3 H 2.69 0.02 1 980 119 91 TYR HD1 H 7.23 0.02 3 981 119 91 TYR HD2 H 7.23 0.02 3 982 119 91 TYR HE1 H 6.86 0.02 3 983 119 91 TYR HE2 H 6.86 0.02 3 984 119 91 TYR C C 175.50 0.10 1 985 119 91 TYR CA C 58.31 0.10 1 986 119 91 TYR CB C 38.83 0.10 1 987 119 91 TYR CD1 C 133.63 0.10 3 988 119 91 TYR CD2 C 133.63 0.10 3 989 119 91 TYR CE1 C 120.29 0.10 3 990 119 91 TYR CE2 C 120.29 0.10 3 991 119 91 TYR N N 131.00 0.10 1 992 120 92 LYS H H 8.70 0.02 1 993 120 92 LYS HA H 4.14 0.02 1 994 120 92 LYS HB2 H 1.13 0.02 1 995 120 92 LYS HB3 H 0.83 0.02 1 996 120 92 LYS HD2 H 1.69 0.02 1 997 120 92 LYS HD3 H 0.44 0.02 1 998 120 92 LYS HE2 H 2.85 0.02 1 999 120 92 LYS HE3 H 3.01 0.02 1 1000 120 92 LYS HG2 H 0.66 0.02 1 1001 120 92 LYS HG3 H 1.15 0.02 1 1002 120 92 LYS C C 173.25 0.10 1 1003 120 92 LYS CA C 56.15 0.10 1 1004 120 92 LYS CB C 34.94 0.10 1 1005 120 92 LYS CD C 28.26 0.10 1 1006 120 92 LYS CE C 40.75 0.10 1 1007 120 92 LYS CG C 23.82 0.10 1 1008 120 92 LYS N N 132.78 0.10 1 1009 121 93 TYR H H 8.51 0.02 1 1010 121 93 TYR HA H 4.83 0.02 1 1011 121 93 TYR HB2 H 2.74 0.02 1 1012 121 93 TYR HB3 H 3.50 0.02 1 1013 121 93 TYR HD1 H 6.56 0.02 3 1014 121 93 TYR HD2 H 6.56 0.02 3 1015 121 93 TYR HE1 H 6.82 0.02 3 1016 121 93 TYR HE2 H 6.82 0.02 3 1017 121 93 TYR C C 172.62 0.10 1 1018 121 93 TYR CA C 56.26 0.10 1 1019 121 93 TYR CB C 42.63 0.10 1 1020 121 93 TYR CD1 C 133.81 0.10 3 1021 121 93 TYR CD2 C 133.81 0.10 3 1022 121 93 TYR CE1 C 118.58 0.10 3 1023 121 93 TYR CE2 C 118.58 0.10 3 1024 121 93 TYR N N 110.25 0.10 1 1025 122 94 LEU H H 9.45 0.02 1 1026 122 94 LEU HA H 5.40 0.02 1 1027 122 94 LEU HB2 H 1.19 0.02 1 1028 122 94 LEU HB3 H 2.05 0.02 1 1029 122 94 LEU HD1 H 0.76 0.02 1 1030 122 94 LEU HD2 H 0.92 0.02 1 1031 122 94 LEU HG H 1.46 0.02 1 1032 122 94 LEU C C 173.58 0.10 1 1033 122 94 LEU CA C 52.72 0.10 1 1034 122 94 LEU CB C 47.67 0.10 1 1035 122 94 LEU CD1 C 22.23 0.10 1 1036 122 94 LEU CD2 C 26.96 0.10 1 1037 122 94 LEU CG C 27.88 0.10 1 1038 122 94 LEU N N 123.03 0.10 1 1039 123 95 GLU H H 9.05 0.02 1 1040 123 95 GLU HA H 5.40 0.02 1 1041 123 95 GLU HB2 H 2.01 0.02 1 1042 123 95 GLU HB3 H 2.13 0.02 1 1043 123 95 GLU HG2 H 2.25 0.02 1 1044 123 95 GLU HG3 H 2.25 0.02 1 1045 123 95 GLU C C 175.28 0.10 1 1046 123 95 GLU CA C 54.58 0.10 1 1047 123 95 GLU CB C 33.76 0.10 1 1048 123 95 GLU CG C 36.36 0.10 1 1049 123 95 GLU N N 126.57 0.10 1 1050 124 96 VAL H H 8.98 0.02 1 1051 124 96 VAL HA H 5.00 0.02 1 1052 124 96 VAL HB H 1.94 0.02 1 1053 124 96 VAL HG1 H 1.10 0.02 1 1054 124 96 VAL HG2 H 1.04 0.02 1 1055 124 96 VAL C C 173.44 0.10 1 1056 124 96 VAL CA C 60.70 0.10 1 1057 124 96 VAL CB C 36.54 0.10 1 1058 124 96 VAL CG1 C 22.37 0.10 1 1059 124 96 VAL CG2 C 23.21 0.10 1 1060 124 96 VAL N N 123.54 0.10 1 1061 125 97 GLN H H 8.82 0.02 1 1062 125 97 GLN HA H 5.84 0.02 1 1063 125 97 GLN HB2 H 2.03 0.02 1 1064 125 97 GLN HB3 H 2.13 0.02 1 1065 125 97 GLN HE21 H 6.77 0.02 1 1066 125 97 GLN HE22 H 7.51 0.02 1 1067 125 97 GLN HG2 H 2.29 0.02 1 1068 125 97 GLN HG3 H 2.42 0.02 1 1069 125 97 GLN C C 175.84 0.10 1 1070 125 97 GLN CA C 54.27 0.10 1 1071 125 97 GLN CB C 31.92 0.10 1 1072 125 97 GLN CD C 179.59 0.10 1 1073 125 97 GLN CG C 34.68 0.10 1 1074 125 97 GLN N N 125.58 0.10 1 1075 125 97 GLN NE2 N 111.86 0.10 1 1076 126 98 TYR H H 9.38 0.02 1 1077 126 98 TYR HA H 5.30 0.02 1 1078 126 98 TYR HB2 H 2.95 0.02 1 1079 126 98 TYR HB3 H 2.83 0.02 1 1080 126 98 TYR HD1 H 6.91 0.02 3 1081 126 98 TYR HD2 H 6.91 0.02 3 1082 126 98 TYR HE1 H 6.68 0.02 3 1083 126 98 TYR HE2 H 6.68 0.02 3 1084 126 98 TYR C C 169.73 0.10 1 1085 126 98 TYR CA C 56.00 0.10 1 1086 126 98 TYR CB C 41.77 0.10 1 1087 126 98 TYR CD1 C 133.49 0.10 3 1088 126 98 TYR CD2 C 133.49 0.10 3 1089 126 98 TYR CE1 C 119.24 0.10 3 1090 126 98 TYR CE2 C 119.24 0.10 3 1091 126 98 TYR N N 123.25 0.10 1 1092 127 99 ASP H H 9.04 0.02 1 1093 127 99 ASP HA H 5.11 0.02 1 1094 127 99 ASP HB2 H 2.64 0.02 1 1095 127 99 ASP HB3 H 2.64 0.02 1 1096 127 99 ASP C C 175.24 0.10 1 1097 127 99 ASP CA C 50.63 0.10 1 1098 127 99 ASP CB C 44.79 0.10 1 1099 127 99 ASP N N 120.41 0.10 1 1100 128 100 CYS H H 8.61 0.02 1 1101 128 100 CYS HA H 5.63 0.02 1 1102 128 100 CYS HB2 H 2.86 0.02 1 1103 128 100 CYS HB3 H 2.83 0.02 1 1104 128 100 CYS C C 174.38 0.10 1 1105 128 100 CYS CA C 54.35 0.10 1 1106 128 100 CYS CB C 43.04 0.10 1 1107 128 100 CYS N N 119.59 0.10 1 1108 129 101 VAL H H 9.86 0.02 1 1109 129 101 VAL HA H 4.86 0.02 1 1110 129 101 VAL HB H 2.25 0.02 1 1111 129 101 VAL HG1 H 0.89 0.02 1 1112 129 101 VAL HG2 H 0.82 0.02 1 1113 129 101 VAL CA C 57.98 0.10 1 1114 129 101 VAL CB C 33.37 0.10 1 1115 129 101 VAL CG1 C 21.61 0.10 1 1116 129 101 VAL CG2 C 19.23 0.10 1 1117 129 101 VAL N N 121.41 0.10 1 1118 130 102 PRO HA H 4.58 0.02 1 1119 130 102 PRO HB2 H 2.30 0.02 1 1120 130 102 PRO HB3 H 1.75 0.02 1 1121 130 102 PRO HD2 H 3.61 0.02 1 1122 130 102 PRO HD3 H 3.83 0.02 1 1123 130 102 PRO HG2 H 2.03 0.02 1 1124 130 102 PRO HG3 H 2.03 0.02 1 1125 130 102 PRO C C 177.12 0.10 1 1126 130 102 PRO CA C 62.82 0.10 1 1127 130 102 PRO CB C 32.02 0.10 1 1128 130 102 PRO CD C 50.53 0.10 1 1129 130 102 PRO CG C 27.86 0.10 1 1130 131 103 TYR H H 8.63 0.02 1 1131 131 103 TYR HA H 4.44 0.02 1 1132 131 103 TYR HB2 H 3.14 0.02 1 1133 131 103 TYR HB3 H 2.90 0.02 1 1134 131 103 TYR HD1 H 7.07 0.02 3 1135 131 103 TYR HD2 H 7.07 0.02 3 1136 131 103 TYR HE1 H 6.80 0.02 3 1137 131 103 TYR HE2 H 6.80 0.02 3 1138 131 103 TYR C C 174.98 0.10 1 1139 131 103 TYR CA C 58.18 0.10 1 1140 131 103 TYR CB C 39.15 0.10 1 1141 131 103 TYR CD1 C 133.23 0.10 3 1142 131 103 TYR CD2 C 133.23 0.10 3 1143 131 103 TYR CE1 C 117.98 0.10 3 1144 131 103 TYR CE2 C 117.98 0.10 3 1145 131 103 TYR N N 123.46 0.10 1 1146 132 104 LYS H H 7.84 0.02 1 1147 132 104 LYS HA H 4.28 0.02 1 1148 132 104 LYS HB2 H 1.55 0.02 1 1149 132 104 LYS HB3 H 1.65 0.02 1 1150 132 104 LYS HD2 H 1.60 0.02 1 1151 132 104 LYS HD3 H 1.60 0.02 1 1152 132 104 LYS HE2 H 2.93 0.02 1 1153 132 104 LYS HE3 H 2.93 0.02 1 1154 132 104 LYS HG2 H 1.23 0.02 1 1155 132 104 LYS HG3 H 1.23 0.02 1 1156 132 104 LYS C C 174.76 0.10 1 1157 132 104 LYS CA C 55.41 0.10 1 1158 132 104 LYS CB C 34.13 0.10 1 1159 132 104 LYS CD C 29.18 0.10 1 1160 132 104 LYS CE C 42.18 0.10 1 1161 132 104 LYS CG C 24.40 0.10 1 1162 132 104 LYS N N 126.52 0.10 1 1163 133 105 VAL H H 8.09 0.02 1 1164 133 105 VAL HA H 3.99 0.02 1 1165 133 105 VAL HB H 2.00 0.02 1 1166 133 105 VAL HG1 H 0.91 0.02 1 1167 133 105 VAL HG2 H 0.91 0.02 1 1168 133 105 VAL C C 175.28 0.10 1 1169 133 105 VAL CA C 62.41 0.10 1 1170 133 105 VAL CB C 32.63 0.10 1 1171 133 105 VAL CG1 C 20.79 0.10 1 1172 133 105 VAL CG2 C 21.17 0.10 1 1173 133 105 VAL N N 123.31 0.10 1 1174 134 106 GLU H H 7.91 0.02 1 1175 134 106 GLU HA H 4.12 0.02 1 1176 134 106 GLU HB2 H 1.87 0.02 1 1177 134 106 GLU HB3 H 2.00 0.02 1 1178 134 106 GLU HG2 H 2.15 0.02 1 1179 134 106 GLU HG3 H 2.15 0.02 1 1180 134 106 GLU CA C 57.92 0.10 1 1181 134 106 GLU CB C 31.48 0.10 1 1182 134 106 GLU CG C 36.62 0.10 1 1183 134 106 GLU N N 129.64 0.10 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Omega $NMRPipe $PIPP stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '2D 1H-13C HSQC' '3D HCCH-COSY' '3D HNHB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HNCO' '4D 13C-13C NOESY' '3D HACAHB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name carbohydrate _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 1 135 1 NAG H1 H 5.07 0.02 1 2 135 1 NAG H2 H 3.80 0.02 1 3 135 1 NAG H3 H 3.70 0.02 1 4 135 1 NAG H4 H 3.51 0.02 1 5 135 1 NAG H5 H 3.51 0.02 1 6 135 1 NAG H61 H 3.88 0.02 1 7 135 1 NAG H62 H 3.77 0.02 1 8 135 1 NAG H8 H 2.02 0.02 1 9 135 1 NAG HN2 H 8.28 0.02 1 10 135 1 NAG C1 C 81.49 0.10 1 11 135 1 NAG C2 C 57.53 0.10 1 12 135 1 NAG C3 C 76.72 0.10 1 13 135 1 NAG C4 C 72.44 0.10 1 14 135 1 NAG C5 C 80.20 0.10 1 15 135 1 NAG C6 C 63.43 0.10 1 16 135 1 NAG C7 C 177.37 0.10 1 17 135 1 NAG C8 C 25.22 0.10 1 18 135 1 NAG N2 N 129.64 0.10 1 stop_ save_