data_15737 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an N-glycosylated protein using in vitro glycosylation ; _BMRB_accession_number 15737 _BMRB_flat_file_name bmr15737.str _Entry_type original _Submission_date 2008-04-18 _Accession_date 2008-04-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'AcrA(61-210DD) glycosylated by N-glycan from C. jejuni' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slynko Vadim . . 2 Schubert Mario . . 3 Numao Shin . . 4 Kowarik Michael . . 5 Aebi Markus . . 6 Allain Frederic H.-T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 690 "13C chemical shifts" 387 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2009-01-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15735 'nonglycosylated form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure determination of a segmentally labeled glycoprotein using in vitro glycosylation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19154179 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slynko Vadim . . 2 Schubert Mario . . 3 Numao Shin . . 4 Kowarik Michael . . 5 Aebi Markus . . 6 Allain Frederic H.-T. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 131 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1274 _Page_last 1281 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AcrA(61-210DD) glycosylated' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AcrA (61-210DD)' $entity_1 'SUGAR (7-MER)' $SUGAR_(7-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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'AcrA (61-210DD)' _Molecular_mass 12748.376 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; DVIIKPQVSGVIVNKLFKAG DKVKKGQTLFIIEQDQASKD FNRSKALFSQSAISQKEYDS SLATLDHTEIKAPFDGTIGD ALVNIGDYVSASTTELVRVT NLNPIYADGSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 ILE 4 ILE 5 LYS 6 PRO 7 GLN 8 VAL 9 SER 10 GLY 11 VAL 12 ILE 13 VAL 14 ASN 15 LYS 16 LEU 17 PHE 18 LYS 19 ALA 20 GLY 21 ASP 22 LYS 23 VAL 24 LYS 25 LYS 26 GLY 27 GLN 28 THR 29 LEU 30 PHE 31 ILE 32 ILE 33 GLU 34 GLN 35 ASP 36 GLN 37 ALA 38 SER 39 LYS 40 ASP 41 PHE 42 ASN 43 ARG 44 SER 45 LYS 46 ALA 47 LEU 48 PHE 49 SER 50 GLN 51 SER 52 ALA 53 ILE 54 SER 55 GLN 56 LYS 57 GLU 58 TYR 59 ASP 60 SER 61 SER 62 LEU 63 ALA 64 THR 65 LEU 66 ASP 67 HIS 68 THR 69 GLU 70 ILE 71 LYS 72 ALA 73 PRO 74 PHE 75 ASP 76 GLY 77 THR 78 ILE 79 GLY 80 ASP 81 ALA 82 LEU 83 VAL 84 ASN 85 ILE 86 GLY 87 ASP 88 TYR 89 VAL 90 SER 91 ALA 92 SER 93 THR 94 THR 95 GLU 96 LEU 97 VAL 98 ARG 99 VAL 100 THR 101 ASN 102 LEU 103 ASN 104 PRO 105 ILE 106 TYR 107 ALA 108 ASP 109 GLY 110 SER 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15735 AcrA(61-210DD) 100.00 116 100.00 100.00 3.61e-77 PDB 2K32 "Truncated Acra From Campylobacter Jejuni For Glycosylation Studies" 100.00 116 100.00 100.00 3.61e-77 PDB 2K33 "Solution Structure Of An N-Glycosylated Protein Using In Vitro Glycosylation" 100.00 116 100.00 100.00 3.61e-77 stop_ save_ save_SUGAR_(7-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common SUGAR_(7-MER) _Molecular_mass 1196.129 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence XXXXXXX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 X 2 2 A2G 3 3 A2G 4 4 A2G 5 5 A2G 6 5' BGC 7 6 A2G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_A2G _Saveframe_category polymer_residue _Mol_type saccharide _Name_common N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE _BMRB_code . _PDB_code A2G _Standard_residue_derivative A2G _Molecular_mass 221.208 _Mol_paramagnetic . _Details ; For the glycan structure see also Young et al. (2002) J. Biol. Chem. 277, 42530. Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 17:40:20 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C S 0 . ? C2 C2 C R 0 . ? C3 C3 C R 0 . ? C4 C4 C R 0 . ? C5 C5 C R 0 . ? C6 C6 C N 0 . ? C7 C7 C N 0 . ? C8 C8 C N 0 . ? H1 H1 H N 0 . ? H2 H2 H N 0 . ? H3 H3 H N 0 . ? H4 H4 H N 0 . ? H5 H5 H N 0 . ? H61 H61 H N 0 . ? H62 H62 H N 0 . ? H81 H81 H N 0 . ? H82 H82 H N 0 . ? H83 H83 H N 0 . ? HN2 HN2 H N 0 . ? HO1 HO1 H N 0 . ? HO3 HO3 H N 0 . ? HO4 HO4 H N 0 . ? HO6 HO6 H N 0 . ? N2 N2 N N 0 . ? O O O N 0 . ? O1 O1 O N 0 . ? O3 O3 O N 0 . ? O4 O4 O N 0 . ? O6 O6 O N 0 . ? O7 O7 O N 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 O ? ? SING C1 O1 ? ? 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 O ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? DOUB C7 O7 ? ? SING C7 N2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING N2 HN2 ? ? stop_ save_ save_chem_comp_BGC _Saveframe_category polymer_residue _Mol_type saccharide _Name_common BETA-D-GLUCOSE _BMRB_code . _PDB_code BGC _Standard_residue_derivative BGC _Molecular_mass 180.156 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:03:18 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C R 0 . ? C2 C2 C R 0 . ? C3 C3 C S 0 . ? C4 C4 C S 0 . ? C5 C5 C R 0 . ? C6 C6 C N 0 . ? H1 H1 H N 0 . ? H2 H2 H N 0 . ? H3 H3 H N 0 . ? H4 H4 H N 0 . ? H5 H5 H N 0 . ? H6 H6 H N 0 . ? H6C1 H6C1 H N 0 . ? H6C2 H6C2 H N 0 . ? HA HA H N 0 . ? HB HB H N 0 . ? HC HC H N 0 . ? HD HD H N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O3 O3 O N 0 . ? O4 O4 O N 0 . ? O5 O5 O N 0 . ? O6 O6 O N 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 C2 C3 ? ? SING C2 C1 ? ? 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 O6 ? ? SING C6 H6C1 ? ? SING C6 H6C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING O1 HA ? ? SING O2 HB ? ? SING O3 HC ? ? SING O4 HD ? ? SING O6 H6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Campylobacter jejuni' 197 Bacteria . Campylobacter jejuni $SUGAR_(7-MER) 'Campylobacter jejuni' 197 Bacteria . Campylobacter jejuni 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE) pET24b $SUGAR_(7-MER) 'recombinant technology' . Escherichia coli CLM24 pACYCpglmut stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N sample H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 15N]' $SUGAR_(7-MER) 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' $SUGAR_(7-MER) 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N sample D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 15N]' $SUGAR_(7-MER) 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' $SUGAR_(7-MER) 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . 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 750 _Details . save_ save_spectrometer_4 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_13C_filtered-filtered_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C filtered-filtered NOESY' _Sample_label $sample_4 save_ save_2D_15N_filtered-filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N filtered-filtered NOESY' _Sample_label $sample_1 save_ save_3D_13C_edited-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited-filtered NOESY' _Sample_label $sample_4 save_ save_2D_13C_filtered-edited_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C filtered-edited NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 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' 50 . mM pH 6.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 13C filtered-filtered NOESY' '2D 15N filtered-filtered NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'AcrA (61-210DD)' _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 ASP CA C 54.222 0.049 1 2 2 2 VAL H H 8.613 0.006 1 3 2 2 VAL HA H 4.487 0.002 1 4 2 2 VAL HB H 2.019 0.006 1 5 2 2 VAL HG1 H 0.938 0.002 2 6 2 2 VAL HG2 H 0.848 0.004 2 7 2 2 VAL CA C 61.103 0.044 1 8 2 2 VAL CB C 35.731 0.045 1 9 2 2 VAL CG1 C 21.610 0.2 2 10 2 2 VAL CG2 C 21.193 0.2 2 11 2 2 VAL N N 117.956 0.038 1 12 3 3 ILE H H 8.439 0.002 1 13 3 3 ILE HA H 4.498 0.006 1 14 3 3 ILE HB H 1.702 0.004 1 15 3 3 ILE HD1 H 0.757 0.005 1 16 3 3 ILE HG12 H 1.486 0.009 2 17 3 3 ILE HG13 H 0.880 0.002 2 18 3 3 ILE HG2 H 0.701 0.013 1 19 3 3 ILE CA C 60.172 0.045 1 20 3 3 ILE CB C 38.528 0.047 1 21 3 3 ILE CD1 C 13.215 0.2 1 22 3 3 ILE CG1 C 28.014 0.100 1 23 3 3 ILE CG2 C 17.905 0.2 1 24 3 3 ILE N N 125.643 0.028 1 25 4 4 ILE H H 8.543 0.005 1 26 4 4 ILE HA H 4.005 0.004 1 27 4 4 ILE HB H 1.733 0.008 1 28 4 4 ILE HD1 H 0.486 0.011 1 29 4 4 ILE HG12 H 1.308 0.009 2 30 4 4 ILE HG13 H 1.045 0.010 2 31 4 4 ILE HG2 H 0.719 0.004 1 32 4 4 ILE CA C 61.550 0.040 1 33 4 4 ILE CB C 38.038 0.045 1 34 4 4 ILE CD1 C 13.202 0.2 1 35 4 4 ILE CG1 C 27.534 0.065 1 36 4 4 ILE CG2 C 17.498 0.2 1 37 4 4 ILE N N 127.460 0.030 1 38 5 5 LYS H H 8.292 0.002 1 39 5 5 LYS HA H 5.173 0.005 1 40 5 5 LYS HB2 H 1.417 0.007 2 41 5 5 LYS HB3 H 1.401 0.008 2 42 5 5 LYS HD2 H 1.365 0.018 2 43 5 5 LYS HD3 H 1.319 0.012 2 44 5 5 LYS HE2 H 2.753 0.002 2 45 5 5 LYS HE3 H 2.753 0.002 2 46 5 5 LYS HG2 H 1.244 0.004 2 47 5 5 LYS HG3 H 1.136 0.009 2 48 5 5 LYS CA C 53.276 0.034 1 49 5 5 LYS CB C 33.713 0.065 1 50 5 5 LYS CD C 29.395 0.058 1 51 5 5 LYS CE C 42.480 0.2 1 52 5 5 LYS CG C 25.334 0.107 1 53 5 5 LYS N N 126.677 0.043 1 54 6 6 PRO HA H 4.383 0.004 1 55 6 6 PRO HB2 H 2.420 0.009 2 56 6 6 PRO HB3 H 1.742 0.008 2 57 6 6 PRO HD2 H 3.920 0.008 2 58 6 6 PRO HD3 H 3.717 0.005 2 59 6 6 PRO HG2 H 2.004 0.003 2 60 6 6 PRO HG3 H 1.578 0.007 2 61 6 6 PRO CA C 62.444 0.038 1 62 6 6 PRO CB C 32.018 0.113 1 63 6 6 PRO CD C 50.115 0.052 1 64 6 6 PRO CG C 26.999 0.064 1 65 7 7 GLN H H 9.359 0.008 1 66 7 7 GLN HA H 4.406 0.001 1 67 7 7 GLN HB2 H 2.150 0.005 2 68 7 7 GLN HB3 H 2.009 0.002 2 69 7 7 GLN HE21 H 7.541 0.003 2 70 7 7 GLN HE22 H 6.774 0.011 2 71 7 7 GLN HG2 H 2.487 0.004 2 72 7 7 GLN HG3 H 2.276 0.009 2 73 7 7 GLN CA C 56.357 0.072 1 74 7 7 GLN CB C 28.784 0.046 1 75 7 7 GLN CG C 33.926 0.037 1 76 7 7 GLN N N 119.975 0.045 1 77 7 7 GLN NE2 N 112.117 0.052 1 78 8 8 VAL H H 7.032 0.006 1 79 8 8 VAL HA H 4.486 0.007 1 80 8 8 VAL HB H 2.126 0.003 1 81 8 8 VAL HG1 H 0.807 0.005 2 82 8 8 VAL HG2 H 0.540 0.004 2 83 8 8 VAL CA C 58.874 0.188 1 84 8 8 VAL CB C 35.169 0.131 1 85 8 8 VAL CG1 C 21.761 0.2 2 86 8 8 VAL CG2 C 18.225 0.2 2 87 8 8 VAL N N 111.122 0.063 1 88 9 9 SER H H 8.210 0.006 1 89 9 9 SER HA H 4.957 0.003 1 90 9 9 SER HB2 H 4.194 0.005 2 91 9 9 SER HB3 H 3.756 0.006 2 92 9 9 SER CA C 56.585 0.081 1 93 9 9 SER CB C 64.442 0.019 1 94 9 9 SER N N 115.043 0.061 1 95 10 10 GLY H H 8.003 0.004 1 96 10 10 GLY HA2 H 4.412 0.008 2 97 10 10 GLY HA3 H 3.645 0.006 2 98 10 10 GLY CA C 45.292 0.070 1 99 10 10 GLY N N 108.708 0.054 1 100 11 11 VAL H H 8.006 0.010 1 101 11 11 VAL HA H 4.743 0.009 1 102 11 11 VAL HB H 1.754 0.006 1 103 11 11 VAL HG1 H 0.925 0.008 2 104 11 11 VAL HG2 H 0.710 0.003 2 105 11 11 VAL CA C 60.539 0.125 1 106 11 11 VAL CB C 34.951 0.110 1 107 11 11 VAL CG1 C 22.390 0.2 2 108 11 11 VAL CG2 C 21.198 0.2 2 109 11 11 VAL N N 118.308 0.049 1 110 12 12 ILE H H 8.459 0.007 1 111 12 12 ILE HA H 4.050 0.004 1 112 12 12 ILE HB H 2.310 0.002 1 113 12 12 ILE HD1 H 0.262 0.005 1 114 12 12 ILE HG12 H 1.451 0.003 2 115 12 12 ILE HG13 H 1.112 0.004 2 116 12 12 ILE HG2 H 0.817 0.007 1 117 12 12 ILE CA C 60.287 0.048 1 118 12 12 ILE CB C 35.650 0.147 1 119 12 12 ILE CD1 C 9.952 0.2 1 120 12 12 ILE CG1 C 25.590 0.051 1 121 12 12 ILE CG2 C 17.878 0.2 1 122 12 12 ILE N N 125.265 0.043 1 123 13 13 VAL H H 8.908 0.006 1 124 13 13 VAL HA H 4.500 0.007 1 125 13 13 VAL HB H 2.028 0.005 1 126 13 13 VAL HG1 H 0.848 0.003 2 127 13 13 VAL HG2 H 0.674 0.003 2 128 13 13 VAL CA C 62.126 0.022 1 129 13 13 VAL CB C 33.291 0.133 1 130 13 13 VAL CG1 C 21.193 0.2 2 131 13 13 VAL CG2 C 20.349 0.2 2 132 13 13 VAL N N 124.479 0.039 1 133 14 14 ASN H H 7.653 0.005 1 134 14 14 ASN HA H 4.819 0.011 1 135 14 14 ASN HB2 H 2.582 0.008 2 136 14 14 ASN HB3 H 2.308 0.004 2 137 14 14 ASN HD21 H 7.305 0.005 2 138 14 14 ASN HD22 H 6.841 0.013 2 139 14 14 ASN CA C 52.806 0.022 1 140 14 14 ASN CB C 41.978 0.065 1 141 14 14 ASN N N 114.961 0.061 1 142 14 14 ASN ND2 N 109.658 0.020 1 143 15 15 LYS H H 8.404 0.004 1 144 15 15 LYS HA H 4.641 0.001 1 145 15 15 LYS HB2 H 1.572 0.004 2 146 15 15 LYS HB3 H 1.376 0.004 2 147 15 15 LYS HD2 H 1.353 0.004 2 148 15 15 LYS HD3 H 1.211 0.004 2 149 15 15 LYS HE2 H 2.757 0.005 2 150 15 15 LYS HE3 H 2.591 0.005 2 151 15 15 LYS CA C 55.935 0.044 1 152 15 15 LYS CB C 35.274 0.104 1 153 15 15 LYS CD C 29.607 0.055 1 154 15 15 LYS CE C 41.435 0.077 1 155 15 15 LYS N N 123.768 0.066 1 156 16 16 LEU H H 8.020 0.006 1 157 16 16 LEU HA H 4.611 0.001 1 158 16 16 LEU HB2 H 1.944 0.003 2 159 16 16 LEU HB3 H 1.372 0.004 2 160 16 16 LEU HD1 H 0.686 0.003 2 161 16 16 LEU HD2 H 0.616 0.008 2 162 16 16 LEU HG H 1.202 0.002 1 163 16 16 LEU CA C 55.124 0.118 1 164 16 16 LEU CB C 41.308 0.067 1 165 16 16 LEU CD1 C 24.454 0.032 2 166 16 16 LEU CD2 C 25.460 0.035 2 167 16 16 LEU CG C 28.133 0.049 1 168 16 16 LEU N N 126.162 0.046 1 169 17 17 PHE H H 6.573 0.096 1 170 17 17 PHE HA H 4.862 0.008 1 171 17 17 PHE HB2 H 2.937 0.007 2 172 17 17 PHE HB3 H 2.818 0.008 2 173 17 17 PHE HD1 H 6.781 0.007 3 174 17 17 PHE HD2 H 6.781 0.007 3 175 17 17 PHE CA C 55.528 0.042 1 176 17 17 PHE CB C 41.093 0.090 1 177 17 17 PHE N N 113.628 0.065 1 178 18 18 LYS H H 8.655 0.002 1 179 18 18 LYS HA H 4.333 0.005 1 180 18 18 LYS HB2 H 1.721 0.006 2 181 18 18 LYS HB3 H 1.680 0.007 2 182 18 18 LYS HD2 H 1.682 0.02 2 183 18 18 LYS HD3 H 1.688 0.003 2 184 18 18 LYS HE2 H 2.951 0.004 2 185 18 18 LYS HE3 H 2.951 0.004 2 186 18 18 LYS HG2 H 1.379 0.005 2 187 18 18 LYS HG3 H 1.288 0.008 2 188 18 18 LYS CA C 54.277 0.064 1 189 18 18 LYS CB C 35.134 0.086 1 190 18 18 LYS CD C 27.576 0.041 1 191 18 18 LYS CE C 42.042 0.2 1 192 18 18 LYS CG C 24.398 0.123 1 193 18 18 LYS N N 120.572 0.034 1 194 19 19 ALA H H 8.407 0.006 1 195 19 19 ALA HA H 3.962 0.005 1 196 19 19 ALA HB H 1.289 0.002 1 197 19 19 ALA CA C 53.980 0.064 1 198 19 19 ALA CB C 18.497 0.012 1 199 19 19 ALA N N 123.842 0.100 1 200 20 20 GLY H H 8.814 0.003 1 201 20 20 GLY HA2 H 4.313 0.007 2 202 20 20 GLY HA3 H 3.532 0.007 2 203 20 20 GLY CA C 45.045 0.049 1 204 20 20 GLY N N 112.434 0.086 1 205 21 21 ASP H H 7.933 0.005 1 206 21 21 ASP HA H 4.499 0.007 1 207 21 21 ASP HB2 H 2.799 0.005 2 208 21 21 ASP HB3 H 2.547 0.008 2 209 21 21 ASP CA C 55.383 0.092 1 210 21 21 ASP CB C 41.067 0.144 1 211 21 21 ASP N N 121.505 0.051 1 212 22 22 LYS H H 8.311 0.007 1 213 22 22 LYS HA H 4.871 0.002 1 214 22 22 LYS HB2 H 1.745 0.003 2 215 22 22 LYS HB3 H 1.745 0.004 2 216 22 22 LYS HD2 H 1.602 0.02 2 217 22 22 LYS HD3 H 1.619 0.014 2 218 22 22 LYS HE2 H 2.811 0.009 2 219 22 22 LYS HE3 H 2.535 0.02 2 220 22 22 LYS HG2 H 1.502 0.001 2 221 22 22 LYS HG3 H 1.381 0.003 2 222 22 22 LYS CA C 55.659 0.041 1 223 22 22 LYS CB C 31.820 0.115 1 224 22 22 LYS CD C 29.107 0.021 1 225 22 22 LYS CE C 41.114 0.038 1 226 22 22 LYS CG C 25.175 0.049 1 227 22 22 LYS N N 120.225 0.072 1 228 23 23 VAL H H 8.935 0.007 1 229 23 23 VAL HA H 4.841 0.002 1 230 23 23 VAL HB H 1.635 0.003 1 231 23 23 VAL HG1 H 0.585 0.007 2 232 23 23 VAL HG2 H 0.482 0.003 2 233 23 23 VAL CA C 58.502 0.034 1 234 23 23 VAL CB C 34.507 0.089 1 235 23 23 VAL CG1 C 22.058 0.2 2 236 23 23 VAL CG2 C 18.197 0.2 2 237 23 23 VAL N N 117.700 0.124 1 238 24 24 LYS H H 7.960 0.007 1 239 24 24 LYS HA H 4.838 0.005 1 240 24 24 LYS HB2 H 1.726 0.005 2 241 24 24 LYS HB3 H 1.565 0.011 2 242 24 24 LYS HD2 H 1.619 0.017 2 243 24 24 LYS HD3 H 1.605 0.003 2 244 24 24 LYS HE2 H 2.949 0.012 2 245 24 24 LYS HE3 H 2.905 0.005 2 246 24 24 LYS HG2 H 1.381 0.007 2 247 24 24 LYS HG3 H 1.371 0.02 2 248 24 24 LYS CA C 53.195 0.070 1 249 24 24 LYS CB C 35.213 0.058 1 250 24 24 LYS CD C 29.246 0.198 1 251 24 24 LYS CE C 41.897 0.002 1 252 24 24 LYS CG C 24.663 0.116 1 253 24 24 LYS N N 121.958 0.023 1 254 25 25 LYS H H 8.915 0.006 1 255 25 25 LYS HA H 3.156 0.011 1 256 25 25 LYS HB2 H 1.670 0.011 2 257 25 25 LYS HB3 H 1.531 0.007 2 258 25 25 LYS HE2 H 2.689 0.02 2 259 25 25 LYS HE3 H 2.651 0.004 2 260 25 25 LYS HG2 H 1.130 0.009 2 261 25 25 LYS HG3 H 1.093 0.013 2 262 25 25 LYS CA C 58.648 0.016 1 263 25 25 LYS CB C 32.648 0.069 1 264 25 25 LYS CE C 41.073 0.228 1 265 25 25 LYS CG C 24.512 0.056 1 266 25 25 LYS N N 121.653 0.051 1 267 26 26 GLY H H 8.900 0.007 1 268 26 26 GLY HA2 H 4.283 0.008 2 269 26 26 GLY HA3 H 3.471 0.007 2 270 26 26 GLY CA C 45.263 0.050 1 271 26 26 GLY N N 115.268 0.034 1 272 27 27 GLN H H 8.433 0.002 1 273 27 27 GLN HA H 4.141 0.004 1 274 27 27 GLN HB2 H 2.306 0.008 2 275 27 27 GLN HB3 H 1.808 0.006 2 276 27 27 GLN HE21 H 7.938 0.010 2 277 27 27 GLN HE22 H 7.229 0.006 2 278 27 27 GLN HG2 H 2.360 0.006 2 279 27 27 GLN HG3 H 2.171 0.004 2 280 27 27 GLN CA C 56.324 0.064 1 281 27 27 GLN CB C 30.520 0.024 1 282 27 27 GLN CG C 32.871 0.013 1 283 27 27 GLN N N 123.155 0.028 1 284 27 27 GLN NE2 N 112.223 0.030 1 285 28 28 THR H H 9.110 0.004 1 286 28 28 THR HA H 3.893 0.003 1 287 28 28 THR HB H 3.978 0.004 1 288 28 28 THR HG2 H 1.067 0.007 . 289 28 28 THR CA C 65.828 0.055 1 290 28 28 THR CB C 68.581 0.172 1 291 28 28 THR CG2 C 23.575 0.028 1 292 28 28 THR N N 124.748 0.032 1 293 29 29 LEU H H 9.509 0.003 1 294 29 29 LEU HA H 4.383 0.005 1 295 29 29 LEU HB2 H 1.540 0.008 2 296 29 29 LEU HB3 H 1.033 0.009 2 297 29 29 LEU HD1 H 0.319 0.004 2 298 29 29 LEU HD2 H 0.290 0.008 2 299 29 29 LEU HG H 1.784 0.002 1 300 29 29 LEU CA C 55.795 0.096 1 301 29 29 LEU CB C 44.572 0.011 1 302 29 29 LEU CD1 C 25.517 0.044 2 303 29 29 LEU CD2 C 21.401 0.2 2 304 29 29 LEU CG C 26.195 0.043 1 305 29 29 LEU N N 125.873 0.090 1 306 30 30 PHE H H 7.579 0.006 1 307 30 30 PHE HA H 5.367 0.003 1 308 30 30 PHE HB2 H 3.071 0.002 2 309 30 30 PHE HB3 H 2.441 0.003 2 310 30 30 PHE HD1 H 7.142 0.001 3 311 30 30 PHE HD2 H 7.142 0.001 3 312 30 30 PHE HE1 H 7.037 0.002 3 313 30 30 PHE HE2 H 7.037 0.002 3 314 30 30 PHE HZ H 7.273 0.001 1 315 30 30 PHE CA C 55.486 0.026 1 316 30 30 PHE CB C 44.887 0.043 1 317 30 30 PHE N N 111.134 0.034 1 318 31 31 ILE H H 7.858 0.006 1 319 31 31 ILE HA H 4.817 0.008 1 320 31 31 ILE HB H 1.547 0.003 1 321 31 31 ILE HD1 H 0.757 0.004 1 322 31 31 ILE HG12 H 1.364 0.004 2 323 31 31 ILE HG13 H 1.018 0.008 2 324 31 31 ILE HG2 H 0.673 0.006 1 325 31 31 ILE CA C 60.063 0.022 1 326 31 31 ILE CB C 39.395 0.113 1 327 31 31 ILE CD1 C 12.297 0.2 1 328 31 31 ILE CG1 C 27.651 0.034 1 329 31 31 ILE CG2 C 17.532 0.2 1 330 31 31 ILE N N 119.416 0.068 1 331 32 32 ILE H H 9.107 0.004 1 332 32 32 ILE HA H 4.842 0.004 1 333 32 32 ILE HB H 1.264 0.004 1 334 32 32 ILE HD1 H 0.389 0.004 1 335 32 32 ILE HG12 H 1.203 0.008 2 336 32 32 ILE HG13 H 0.598 0.007 2 337 32 32 ILE HG2 H 0.358 0.007 1 338 32 32 ILE CA C 59.002 0.079 1 339 32 32 ILE CB C 42.048 0.146 1 340 32 32 ILE CD1 C 14.857 0.2 1 341 32 32 ILE CG1 C 28.695 0.131 1 342 32 32 ILE CG2 C 16.301 0.2 1 343 32 32 ILE N N 127.892 0.072 1 344 33 33 GLU H H 9.095 0.004 1 345 33 33 GLU HA H 4.642 0.012 1 346 33 33 GLU HB2 H 2.001 0.002 2 347 33 33 GLU HB3 H 1.742 0.005 2 348 33 33 GLU HG2 H 2.072 0.007 2 349 33 33 GLU HG3 H 2.072 0.007 2 350 33 33 GLU CA C 54.985 0.040 1 351 33 33 GLU CB C 31.672 0.144 1 352 33 33 GLU CG C 37.018 0.054 1 353 33 33 GLU N N 128.157 0.053 1 354 34 34 GLN H H 8.725 0.006 1 355 34 34 GLN HA H 4.354 0.003 1 356 34 34 GLN HB2 H 2.052 0.007 2 357 34 34 GLN HB3 H 1.957 0.013 2 358 34 34 GLN HE21 H 7.472 0.003 2 359 34 34 GLN HE22 H 6.810 0.009 2 360 34 34 GLN HG2 H 2.306 0.003 2 361 34 34 GLN HG3 H 2.306 0.003 2 362 34 34 GLN CA C 56.807 0.057 1 363 34 34 GLN CB C 30.119 0.055 1 364 34 34 GLN CG C 34.266 0.078 1 365 34 34 GLN N N 128.123 0.039 1 366 34 34 GLN NE2 N 111.359 0.022 1 367 35 35 ASP H H 8.524 0.007 1 368 35 35 ASP HA H 4.609 0.016 1 369 35 35 ASP HB2 H 2.671 0.006 2 370 35 35 ASP HB3 H 2.638 0.020 2 371 35 35 ASP CA C 54.226 0.017 1 372 35 35 ASP CB C 41.429 0.130 1 373 35 35 ASP N N 122.485 0.042 1 374 36 36 GLN H H 8.576 0.005 1 375 36 36 GLN HA H 4.041 0.007 1 376 36 36 GLN HB2 H 2.059 0.005 2 377 36 36 GLN HB3 H 1.878 0.004 2 378 36 36 GLN HE21 H 7.593 0.005 2 379 36 36 GLN HE22 H 6.815 0.003 2 380 36 36 GLN HG2 H 2.304 0.010 2 381 36 36 GLN HG3 H 2.219 0.009 2 382 36 36 GLN CA C 56.662 0.020 1 383 36 36 GLN CB C 29.166 0.104 1 384 36 36 GLN CG C 33.825 0.059 1 385 36 36 GLN N N 123.321 0.066 1 386 36 36 GLN NE2 N 112.676 0.025 1 387 37 37 ALA H H 8.322 0.004 1 388 37 37 ALA HA H 4.232 0.007 1 389 37 37 ALA HB H 1.361 0.008 1 390 37 37 ALA CA C 53.231 0.101 1 391 37 37 ALA CB C 19.020 0.2 1 392 37 37 ALA N N 123.086 0.054 1 393 38 38 SER H H 7.919 0.006 1 394 38 38 SER HA H 4.283 0.019 1 395 38 38 SER HB2 H 3.932 0.003 2 396 38 38 SER HB3 H 3.833 0.007 2 397 38 38 SER CA C 58.884 0.056 1 398 38 38 SER CB C 63.835 0.006 1 399 38 38 SER N N 113.578 0.076 1 400 39 39 LYS H H 8.153 0.008 1 401 39 39 LYS HA H 4.140 0.011 1 402 39 39 LYS HB2 H 1.713 0.007 2 403 39 39 LYS HD2 H 1.600 0.004 2 404 39 39 LYS HD3 H 1.600 0.004 2 405 39 39 LYS HE2 H 2.905 0.020 2 406 39 39 LYS HE3 H 2.883 0.02 2 407 39 39 LYS HG2 H 1.352 0.003 2 408 39 39 LYS HG3 H 1.302 0.012 2 409 39 39 LYS CA C 57.127 0.113 1 410 39 39 LYS CB C 32.812 0.108 1 411 39 39 LYS CD C 29.148 0.012 1 412 39 39 LYS CE C 42.347 0.013 1 413 39 39 LYS CG C 24.728 0.067 1 414 39 39 LYS N N 122.651 0.084 1 415 40 40 ASP H H 8.100 0.007 1 416 40 40 ASP HA H 4.532 0.005 1 417 40 40 ASP HB2 H 2.644 0.009 2 418 40 40 ASP HB3 H 2.505 0.003 2 419 40 40 ASP CA C 54.376 0.131 1 420 40 40 ASP CB C 41.245 0.139 1 421 40 40 ASP N N 119.441 0.031 1 422 41 41 PHE H H 7.924 0.005 1 423 41 41 PHE HA H 4.384 0.007 1 424 41 41 PHE HB2 H 3.034 0.012 2 425 41 41 PHE HB3 H 3.034 0.012 2 426 41 41 PHE HD1 H 7.173 0.009 3 427 41 41 PHE HD2 H 7.173 0.009 3 428 41 41 PHE HE1 H 7.271 0.002 3 429 41 41 PHE HE2 H 7.271 0.002 3 430 41 41 PHE CA C 58.704 0.080 1 431 41 41 PHE CB C 39.397 0.133 1 432 41 41 PHE N N 121.124 0.119 1 433 42 42 ASN H H 8.311 0.005 1 434 42 42 ASN HA H 4.523 0.006 1 435 42 42 ASN HB2 H 2.777 0.008 2 436 42 42 ASN HB3 H 2.615 0.008 2 437 42 42 ASN HD21 H 8.732 0.003 2 438 42 42 ASN CA C 53.133 0.077 1 439 42 42 ASN CB C 38.801 0.147 1 440 42 42 ASN N N 120.181 0.100 1 441 42 42 ASN ND2 N 130.750 0.054 1 442 43 43 ARG H H 8.133 0.012 1 443 43 43 ARG HA H 4.115 0.012 1 444 43 43 ARG HB2 H 1.829 0.007 2 445 43 43 ARG HB3 H 1.729 0.002 2 446 43 43 ARG HD2 H 3.119 0.003 2 447 43 43 ARG HD3 H 3.119 0.003 2 448 43 43 ARG HG2 H 1.589 0.009 2 449 43 43 ARG HG3 H 1.555 0.006 2 450 43 43 ARG CA C 57.051 0.046 1 451 43 43 ARG CB C 30.514 0.065 1 452 43 43 ARG CD C 43.418 0.003 1 453 43 43 ARG CG C 27.471 0.072 1 454 43 43 ARG N N 121.727 0.058 1 455 44 44 SER H H 8.174 0.009 1 456 44 44 SER HA H 4.286 0.006 1 457 44 44 SER HB2 H 3.825 0.007 2 458 44 44 SER HB3 H 3.825 0.007 2 459 44 44 SER CA C 59.344 0.255 1 460 44 44 SER CB C 63.357 0.177 1 461 44 44 SER N N 115.718 0.059 1 462 45 45 LYS H H 7.963 0.005 1 463 45 45 LYS HA H 4.123 0.006 1 464 45 45 LYS HB2 H 1.746 0.007 2 465 45 45 LYS HB3 H 1.640 0.015 2 466 45 45 LYS HD2 H 1.607 0.002 2 467 45 45 LYS HD3 H 1.607 0.002 2 468 45 45 LYS HE2 H 2.927 0.021 2 469 45 45 LYS HE3 H 2.927 0.021 2 470 45 45 LYS HG2 H 1.353 0.014 2 471 45 45 LYS HG3 H 1.305 0.002 2 472 45 45 LYS CA C 56.866 0.372 1 473 45 45 LYS CB C 32.777 0.040 1 474 45 45 LYS CE C 42.223 0.2 1 475 45 45 LYS CG C 24.815 0.105 1 476 45 45 LYS N N 122.326 0.078 1 477 46 46 ALA H H 7.965 0.004 1 478 46 46 ALA HA H 4.165 0.008 1 479 46 46 ALA HB H 1.284 0.006 1 480 46 46 ALA CA C 52.999 0.046 1 481 46 46 ALA CB C 18.944 0.240 1 482 46 46 ALA N N 123.536 0.075 1 483 47 47 LEU H H 7.898 0.003 1 484 47 47 LEU HA H 4.158 0.010 1 485 47 47 LEU HB2 H 1.476 0.006 2 486 47 47 LEU HB3 H 1.341 0.004 2 487 47 47 LEU HD1 H 0.808 0.011 2 488 47 47 LEU HD2 H 0.750 0.013 2 489 47 47 LEU HG H 1.477 0.006 1 490 47 47 LEU CA C 55.583 0.085 1 491 47 47 LEU CB C 42.404 0.074 1 492 47 47 LEU CD1 C 24.977 0.168 2 493 47 47 LEU CD2 C 23.458 0.040 2 494 47 47 LEU CG C 27.107 0.078 1 495 47 47 LEU N N 119.914 0.056 1 496 48 48 PHE H H 7.981 0.004 1 497 48 48 PHE HA H 4.539 0.009 1 498 48 48 PHE HB2 H 3.106 0.005 2 499 48 48 PHE HB3 H 2.973 0.003 2 500 48 48 PHE HD1 H 7.166 0.006 3 501 48 48 PHE HD2 H 7.166 0.006 3 502 48 48 PHE HE1 H 7.263 0.02 3 503 48 48 PHE HE2 H 7.263 0.02 3 504 48 48 PHE CA C 58.033 0.025 1 505 48 48 PHE CB C 39.470 0.083 1 506 48 48 PHE N N 119.602 0.037 1 507 49 49 SER H H 8.028 0.007 1 508 49 49 SER HA H 4.332 0.004 1 509 49 49 SER HB2 H 3.808 0.007 2 510 49 49 SER HB3 H 3.769 0.007 2 511 49 49 SER CA C 58.581 0.039 1 512 49 49 SER CB C 63.866 0.035 1 513 49 49 SER N N 116.270 0.191 1 514 50 50 GLN H H 8.266 0.009 1 515 50 50 GLN HA H 4.257 0.006 1 516 50 50 GLN HB2 H 2.109 0.004 2 517 50 50 GLN HB3 H 1.958 0.02 2 518 50 50 GLN HE21 H 7.455 0.002 2 519 50 50 GLN HE22 H 6.791 0.003 2 520 50 50 GLN HG2 H 2.319 0.007 2 521 50 50 GLN HG3 H 2.319 0.007 2 522 50 50 GLN CA C 56.435 0.021 1 523 50 50 GLN CB C 29.204 0.2 1 524 50 50 GLN CG C 34.095 0.171 1 525 50 50 GLN N N 121.931 0.082 1 526 50 50 GLN NE2 N 112.171 0.044 1 527 51 51 SER H H 8.147 0.009 1 528 51 51 SER HA H 4.338 0.003 1 529 51 51 SER HB2 H 3.814 0.009 2 530 51 51 SER HB3 H 3.814 0.009 2 531 51 51 SER CA C 58.645 0.165 1 532 51 51 SER CB C 63.784 0.031 1 533 51 51 SER N N 115.676 0.034 1 534 52 52 ALA H H 8.175 0.006 1 535 52 52 ALA HA H 4.265 0.003 1 536 52 52 ALA HB H 1.336 0.010 1 537 52 52 ALA CA C 53.031 0.051 1 538 52 52 ALA CB C 18.941 0.187 1 539 52 52 ALA N N 125.360 0.051 1 540 53 53 ILE H H 7.870 0.003 1 541 53 53 ILE HA H 4.099 0.002 1 542 53 53 ILE HB H 1.818 0.002 1 543 53 53 ILE HD1 H 0.793 0.007 1 544 53 53 ILE HG12 H 1.400 0.005 2 545 53 53 ILE HG13 H 1.124 0.005 2 546 53 53 ILE HG2 H 0.838 0.004 1 547 53 53 ILE CA C 61.558 0.027 1 548 53 53 ILE CB C 38.851 0.083 1 549 53 53 ILE CD1 C 13.253 0.2 1 550 53 53 ILE CG1 C 27.419 0.042 1 551 53 53 ILE CG2 C 17.718 0.2 1 552 53 53 ILE N N 118.231 0.049 1 553 54 54 SER H H 8.159 0.006 1 554 54 54 SER HA H 4.384 0.004 1 555 54 54 SER HB2 H 3.868 0.007 2 556 54 54 SER HB3 H 3.825 0.010 2 557 54 54 SER CA C 58.551 0.009 1 558 54 54 SER CB C 63.964 0.021 1 559 54 54 SER N N 118.588 0.052 1 560 55 55 GLN H H 8.301 0.010 1 561 55 55 GLN HA H 4.214 0.008 1 562 55 55 GLN HB2 H 2.072 0.008 2 563 55 55 GLN HB3 H 1.960 0.003 2 564 55 55 GLN HE21 H 7.531 0.010 2 565 55 55 GLN HE22 H 6.751 0.009 2 566 55 55 GLN HG2 H 2.308 0.004 2 567 55 55 GLN HG3 H 2.308 0.004 2 568 55 55 GLN CA C 56.547 0.055 1 569 55 55 GLN CB C 29.292 0.057 1 570 55 55 GLN CG C 33.928 0.044 1 571 55 55 GLN N N 122.173 0.102 1 572 55 55 GLN NE2 N 112.563 0.011 1 573 56 56 LYS H H 8.163 0.003 1 574 56 56 LYS HA H 4.177 0.006 1 575 56 56 LYS HB2 H 1.702 0.003 2 576 56 56 LYS HB3 H 1.702 0.003 2 577 56 56 LYS HE2 H 2.926 0.009 2 578 56 56 LYS HE3 H 2.926 0.009 2 579 56 56 LYS HG2 H 1.348 0.011 2 580 56 56 LYS HG3 H 1.348 0.011 2 581 56 56 LYS CA C 56.978 0.258 1 582 56 56 LYS CB C 32.855 0.045 1 583 56 56 LYS CE C 42.213 0.2 1 584 56 56 LYS CG C 24.844 0.038 1 585 56 56 LYS N N 121.126 0.055 1 586 57 57 GLU H H 8.211 0.005 1 587 57 57 GLU HA H 4.151 0.008 1 588 57 57 GLU HB2 H 1.916 0.012 2 589 57 57 GLU HB3 H 1.857 0.006 2 590 57 57 GLU HG2 H 2.153 0.003 2 591 57 57 GLU HG3 H 2.130 0.006 2 592 57 57 GLU CA C 57.058 0.136 1 593 57 57 GLU CB C 30.211 0.042 1 594 57 57 GLU CG C 36.478 0.051 1 595 57 57 GLU N N 120.615 0.073 1 596 58 58 TYR H H 8.070 0.004 1 597 58 58 TYR HA H 4.375 0.007 1 598 58 58 TYR HB2 H 2.948 0.005 2 599 58 58 TYR HB3 H 2.901 0.003 2 600 58 58 TYR HD1 H 7.006 0.007 3 601 58 58 TYR HD2 H 7.006 0.007 3 602 58 58 TYR HE1 H 6.711 0.007 3 603 58 58 TYR HE2 H 6.711 0.007 3 604 58 58 TYR CA C 58.570 0.022 1 605 58 58 TYR CB C 38.962 0.066 1 606 58 58 TYR N N 120.822 0.096 1 607 59 59 ASP H H 8.146 0.005 1 608 59 59 ASP HA H 4.492 0.02 1 609 59 59 ASP HB2 H 2.645 0.02 2 610 59 59 ASP HB3 H 2.538 0.02 2 611 59 59 ASP CA C 54.396 0.042 1 612 59 59 ASP CB C 41.086 0.074 1 613 59 59 ASP N N 122.551 0.059 1 614 60 60 SER H H 8.253 0.002 1 615 60 60 SER HA H 4.260 0.009 1 616 60 60 SER HB2 H 3.938 0.005 2 617 60 60 SER HB3 H 3.831 0.006 2 618 60 60 SER CA C 59.533 0.026 1 619 60 60 SER CB C 63.422 0.019 1 620 60 60 SER N N 117.657 0.051 1 621 61 61 SER H H 8.344 0.009 1 622 61 61 SER HA H 4.307 0.008 1 623 61 61 SER HB2 H 3.863 0.02 2 624 61 61 SER HB3 H 3.829 0.001 2 625 61 61 SER CA C 59.755 0.043 1 626 61 61 SER CB C 63.582 0.053 1 627 61 61 SER N N 118.129 0.055 1 628 62 62 LEU H H 7.759 0.002 1 629 62 62 LEU HA H 4.234 0.006 1 630 62 62 LEU HB2 H 1.579 0.002 2 631 62 62 LEU HB3 H 1.518 0.004 2 632 62 62 LEU HD1 H 0.825 0.006 2 633 62 62 LEU HD2 H 0.750 0.004 2 634 62 62 LEU HG H 1.509 0.015 1 635 62 62 LEU CA C 55.464 0.024 1 636 62 62 LEU CB C 42.238 0.093 1 637 62 62 LEU CD1 C 25.214 0.016 2 638 62 62 LEU CD2 C 23.470 0.070 2 639 62 62 LEU CG C 27.060 0.109 1 640 62 62 LEU N N 122.627 0.045 1 641 63 63 ALA H H 7.919 0.003 1 642 63 63 ALA HA H 4.276 0.004 1 643 63 63 ALA HB H 1.350 0.014 1 644 63 63 ALA CA C 52.922 0.051 1 645 63 63 ALA CB C 19.221 0.249 1 646 63 63 ALA N N 123.444 0.043 1 647 64 64 THR H H 7.890 0.006 1 648 64 64 THR HA H 4.217 0.005 1 649 64 64 THR HB H 4.168 0.005 1 650 64 64 THR HG2 H 1.114 0.003 . 651 64 64 THR CA C 61.787 0.030 1 652 64 64 THR CB C 69.719 0.092 1 653 64 64 THR CG2 C 21.576 0.186 1 654 64 64 THR N N 112.279 0.028 1 655 65 65 LEU H H 8.009 0.007 1 656 65 65 LEU HA H 4.295 0.008 1 657 65 65 LEU HB2 H 1.546 0.003 2 658 65 65 LEU HB3 H 1.422 0.009 2 659 65 65 LEU HD1 H 0.818 0.014 2 660 65 65 LEU HD2 H 0.779 0.002 2 661 65 65 LEU HG H 1.549 0.003 1 662 65 65 LEU CA C 55.345 0.048 1 663 65 65 LEU CB C 42.412 0.117 1 664 65 65 LEU CD1 C 25.172 0.186 2 665 65 65 LEU CD2 C 23.526 0.056 2 666 65 65 LEU CG C 27.071 0.056 1 667 65 65 LEU N N 123.586 0.063 1 668 66 66 ASP H H 8.288 0.006 1 669 66 66 ASP HA H 4.564 0.007 1 670 66 66 ASP HB2 H 2.644 0.004 2 671 66 66 ASP HB3 H 2.505 0.004 2 672 66 66 ASP CA C 54.676 0.063 1 673 66 66 ASP CB C 41.376 0.064 1 674 66 66 ASP N N 120.344 0.086 1 675 67 67 HIS H H 8.058 0.009 1 676 67 67 HIS HA H 5.247 0.005 1 677 67 67 HIS HB2 H 2.957 0.007 2 678 67 67 HIS HB3 H 2.927 0.006 2 679 67 67 HIS HD2 H 6.777 0.008 1 680 67 67 HIS CA C 55.260 0.035 1 681 67 67 HIS CB C 31.974 0.154 1 682 67 67 HIS N N 119.406 0.041 1 683 68 68 THR H H 8.919 0.005 1 684 68 68 THR HA H 4.484 0.005 1 685 68 68 THR HB H 3.822 0.004 1 686 68 68 THR HG2 H 1.054 0.006 . 687 68 68 THR CA C 62.542 0.048 1 688 68 68 THR CB C 71.067 0.044 1 689 68 68 THR CG2 C 21.508 0.213 1 690 68 68 THR N N 117.233 0.085 1 691 69 69 GLU H H 8.649 0.010 1 692 69 69 GLU HA H 4.703 0.003 1 693 69 69 GLU HB2 H 1.949 0.002 2 694 69 69 GLU HB3 H 1.886 0.002 2 695 69 69 GLU HG2 H 2.310 0.002 2 696 69 69 GLU HG3 H 2.042 0.014 2 697 69 69 GLU CA C 55.886 0.013 1 698 69 69 GLU CB C 31.746 0.107 1 699 69 69 GLU CG C 37.169 0.053 1 700 69 69 GLU N N 124.187 0.115 1 701 70 70 ILE H H 8.601 0.008 1 702 70 70 ILE HA H 4.405 0.005 1 703 70 70 ILE HB H 2.085 0.006 1 704 70 70 ILE HD1 H 0.648 0.010 1 705 70 70 ILE HG12 H 1.385 0.004 2 706 70 70 ILE HG13 H 1.134 0.001 2 707 70 70 ILE HG2 H 0.855 0.005 1 708 70 70 ILE CA C 59.234 0.053 1 709 70 70 ILE CB C 37.318 0.155 1 710 70 70 ILE CD1 C 11.816 0.2 1 711 70 70 ILE CG1 C 26.619 0.067 1 712 70 70 ILE CG2 C 17.262 0.2 1 713 70 70 ILE N N 123.482 0.040 1 714 71 71 LYS H H 8.926 0.006 1 715 71 71 LYS HA H 5.078 0.004 1 716 71 71 LYS HB2 H 1.519 0.011 2 717 71 71 LYS HB3 H 1.205 0.001 2 718 71 71 LYS HE2 H 2.923 0.017 2 719 71 71 LYS HE3 H 2.813 0.006 2 720 71 71 LYS HG2 H 1.108 0.004 2 721 71 71 LYS HG3 H 1.129 0.014 2 722 71 71 LYS CA C 54.584 0.030 1 723 71 71 LYS CB C 36.281 0.075 1 724 71 71 LYS CE C 42.429 0.154 1 725 71 71 LYS CG C 25.661 0.030 1 726 71 71 LYS N N 128.267 0.071 1 727 72 72 ALA H H 8.633 0.004 1 728 72 72 ALA HA H 4.067 0.006 1 729 72 72 ALA HB H 1.243 0.004 1 730 72 72 ALA CA C 49.967 0.028 1 731 72 72 ALA CB C 17.255 0.2 1 732 72 72 ALA N N 123.088 0.056 1 733 73 73 PRO HA H 4.333 0.003 1 734 73 73 PRO HB2 H 2.060 0.004 2 735 73 73 PRO HB3 H 1.659 0.009 2 736 73 73 PRO HD2 H 3.609 0.003 2 737 73 73 PRO HD3 H 3.047 0.005 2 738 73 73 PRO HG2 H 1.660 0.004 2 739 73 73 PRO HG3 H 0.842 0.005 2 740 73 73 PRO CA C 63.716 0.001 1 741 73 73 PRO CB C 31.915 0.253 1 742 73 73 PRO CD C 50.800 0.038 1 743 73 73 PRO CG C 26.235 0.112 1 744 74 74 PHE H H 6.768 0.003 1 745 74 74 PHE HA H 4.421 0.005 1 746 74 74 PHE HB2 H 3.365 0.003 2 747 74 74 PHE HB3 H 3.004 0.004 2 748 74 74 PHE HD1 H 6.975 0.003 3 749 74 74 PHE HD2 H 6.975 0.003 3 750 74 74 PHE HE1 H 7.015 0.002 3 751 74 74 PHE HE2 H 7.015 0.002 3 752 74 74 PHE CA C 54.396 0.084 1 753 74 74 PHE CB C 40.697 0.132 1 754 74 74 PHE N N 112.022 0.030 1 755 75 75 ASP H H 8.583 0.009 1 756 75 75 ASP HA H 4.922 0.005 1 757 75 75 ASP HB2 H 2.706 0.004 2 758 75 75 ASP HB3 H 2.662 0.019 2 759 75 75 ASP CA C 53.873 0.145 1 760 75 75 ASP CB C 40.839 0.220 1 761 75 75 ASP N N 118.252 0.051 1 762 76 76 GLY H H 8.348 0.009 1 763 76 76 GLY HA2 H 4.236 0.001 2 764 76 76 GLY HA3 H 4.075 0.004 2 765 76 76 GLY CA C 46.639 0.049 1 766 76 76 GLY N N 108.729 0.032 1 767 77 77 THR H H 8.623 0.005 1 768 77 77 THR HA H 4.975 0.002 1 769 77 77 THR HB H 3.806 0.005 1 770 77 77 THR HG2 H 1.044 0.007 . 771 77 77 THR CA C 61.752 0.023 1 772 77 77 THR CB C 70.121 0.037 1 773 77 77 THR CG2 C 21.721 0.2 1 774 77 77 THR N N 116.400 0.032 1 775 78 78 ILE H H 8.824 0.006 1 776 78 78 ILE HA H 4.673 0.010 1 777 78 78 ILE HB H 1.195 0.004 1 778 78 78 ILE HD1 H -0.262 0.02 1 779 78 78 ILE HG12 H 1.143 0.007 2 780 78 78 ILE HG13 H 1.014 0.003 2 781 78 78 ILE HG2 H 1.033 0.005 1 782 78 78 ILE CA C 60.164 0.015 1 783 78 78 ILE CB C 42.973 0.110 1 784 78 78 ILE CD1 C 16.143 0.2 1 785 78 78 ILE CG1 C 30.296 0.043 1 786 78 78 ILE CG2 C 18.519 0.2 1 787 78 78 ILE N N 129.310 0.071 1 788 79 79 GLY H H 8.060 0.004 1 789 79 79 GLY HA2 H 4.404 0.006 2 790 79 79 GLY HA3 H 3.775 0.005 2 791 79 79 GLY CA C 44.149 0.060 1 792 79 79 GLY N N 114.539 0.023 1 793 80 80 ASP H H 7.804 0.003 1 794 80 80 ASP HA H 4.703 0.002 1 795 80 80 ASP HB2 H 2.588 0.007 2 796 80 80 ASP HB3 H 2.408 0.003 2 797 80 80 ASP CA C 53.703 0.027 1 798 80 80 ASP CB C 41.918 0.121 1 799 80 80 ASP N N 113.688 0.043 1 800 81 81 ALA H H 8.566 0.005 1 801 81 81 ALA HA H 4.571 0.009 1 802 81 81 ALA HB H 1.761 0.004 1 803 81 81 ALA CA C 53.312 0.093 1 804 81 81 ALA CB C 20.381 0.060 1 805 81 81 ALA N N 124.136 0.056 1 806 82 82 LEU H H 8.747 0.005 1 807 82 82 LEU HA H 4.345 0.003 1 808 82 82 LEU HB2 H 1.684 0.010 2 809 82 82 LEU HB3 H 1.646 0.003 2 810 82 82 LEU HD1 H 0.718 0.008 2 811 82 82 LEU HD2 H 0.809 0.009 2 812 82 82 LEU CA C 55.210 0.039 1 813 82 82 LEU CB C 41.457 0.076 1 814 82 82 LEU CD1 C 25.073 0.039 2 815 82 82 LEU CD2 C 22.196 0.2 2 816 82 82 LEU N N 121.773 0.061 1 817 83 83 VAL H H 7.141 0.005 1 818 83 83 VAL HA H 4.496 0.008 1 819 83 83 VAL HB H 2.138 0.005 1 820 83 83 VAL HG1 H 0.834 0.008 2 821 83 83 VAL HG2 H 0.537 0.010 2 822 83 83 VAL CA C 58.502 0.073 1 823 83 83 VAL CB C 35.229 0.163 1 824 83 83 VAL CG1 C 22.085 0.2 2 825 83 83 VAL CG2 C 18.951 0.2 2 826 83 83 VAL N N 108.169 0.046 1 827 84 84 ASN H H 9.076 0.003 1 828 84 84 ASN HA H 4.887 0.004 1 829 84 84 ASN HB2 H 2.662 0.006 2 830 84 84 ASN HB3 H 2.540 0.004 2 831 84 84 ASN HD21 H 7.963 0.008 2 832 84 84 ASN HD22 H 6.907 0.005 2 833 84 84 ASN CA C 51.248 0.045 1 834 84 84 ASN CB C 41.989 0.090 1 835 84 84 ASN N N 119.502 0.041 1 836 84 84 ASN ND2 N 115.564 0.017 1 837 85 85 ILE H H 8.404 0.006 1 838 85 85 ILE HA H 3.393 0.006 1 839 85 85 ILE HB H 1.660 0.005 1 840 85 85 ILE HD1 H 0.902 0.001 1 841 85 85 ILE HG12 H 1.581 0.007 2 842 85 85 ILE HG13 H 0.881 0.012 2 843 85 85 ILE HG2 H 0.821 0.012 1 844 85 85 ILE CA C 63.873 0.026 1 845 85 85 ILE CB C 37.146 0.144 1 846 85 85 ILE CD1 C 13.069 0.2 1 847 85 85 ILE CG1 C 28.970 0.067 1 848 85 85 ILE CG2 C 17.200 0.2 1 849 85 85 ILE N N 119.409 0.026 1 850 86 86 GLY H H 9.239 0.003 1 851 86 86 GLY HA2 H 4.401 0.008 2 852 86 86 GLY HA3 H 3.411 0.004 2 853 86 86 GLY CA C 44.869 0.015 1 854 86 86 GLY N N 117.321 0.037 1 855 87 87 ASP H H 7.968 0.008 1 856 87 87 ASP HA H 4.607 0.006 1 857 87 87 ASP HB2 H 2.805 0.010 2 858 87 87 ASP HB3 H 2.474 0.005 2 859 87 87 ASP CA C 54.886 0.140 1 860 87 87 ASP CB C 40.771 0.081 1 861 87 87 ASP N N 121.490 0.031 1 862 88 88 TYR H H 8.566 0.006 1 863 88 88 TYR HA H 4.712 0.008 1 864 88 88 TYR HB2 H 2.840 0.002 2 865 88 88 TYR HB3 H 2.840 0.002 2 866 88 88 TYR HD1 H 6.817 0.003 3 867 88 88 TYR HD2 H 6.817 0.003 3 868 88 88 TYR HE1 H 6.714 0.005 3 869 88 88 TYR HE2 H 6.714 0.005 3 870 88 88 TYR CA C 57.826 0.034 1 871 88 88 TYR CB C 39.243 0.101 1 872 88 88 TYR N N 122.340 0.053 1 873 89 89 VAL H H 8.951 0.008 1 874 89 89 VAL HA H 4.578 0.009 1 875 89 89 VAL HB H 1.723 0.006 1 876 89 89 VAL HG1 H 0.677 0.007 2 877 89 89 VAL HG2 H 0.547 0.007 2 878 89 89 VAL CA C 58.339 0.150 1 879 89 89 VAL CB C 34.321 0.107 1 880 89 89 VAL CG1 C 22.506 0.2 2 881 89 89 VAL CG2 C 18.681 0.2 2 882 89 89 VAL N N 121.914 0.068 1 883 90 90 SER H H 8.777 0.007 1 884 90 90 SER HA H 4.750 0.001 1 885 90 90 SER HB2 H 3.701 0.013 2 886 90 90 SER HB3 H 3.548 0.006 2 887 90 90 SER CA C 56.895 0.028 1 888 90 90 SER CB C 64.866 0.088 1 889 90 90 SER N N 114.813 0.070 1 890 91 91 ALA H H 8.712 0.004 1 891 91 91 ALA HA H 3.515 0.004 1 892 91 91 ALA HB H 1.078 0.007 1 893 91 91 ALA CA C 53.317 0.042 1 894 91 91 ALA CB C 18.678 0.2 1 895 91 91 ALA N N 129.870 0.039 1 896 92 92 SER H H 9.170 0.004 1 897 92 92 SER HA H 3.817 0.003 1 898 92 92 SER HB2 H 3.992 0.005 2 899 92 92 SER HB3 H 3.992 0.005 2 900 92 92 SER CA C 60.652 0.043 1 901 92 92 SER CB C 62.505 0.063 1 902 92 92 SER N N 113.294 0.052 1 903 93 93 THR H H 7.816 0.006 1 904 93 93 THR HA H 4.402 0.005 1 905 93 93 THR HB H 3.741 0.005 1 906 93 93 THR HG2 H 1.108 0.002 . 907 93 93 THR CA C 64.378 0.003 1 908 93 93 THR CB C 70.948 0.039 1 909 93 93 THR CG2 C 20.586 0.2 1 910 93 93 THR N N 113.858 0.038 1 911 94 94 THR H H 7.702 0.003 1 912 94 94 THR HA H 3.910 0.005 1 913 94 94 THR HB H 3.508 0.007 1 914 94 94 THR HG2 H 1.121 0.007 . 915 94 94 THR CA C 65.140 0.033 1 916 94 94 THR CB C 70.001 0.104 1 917 94 94 THR CG2 C 22.784 0.2 1 918 94 94 THR N N 119.588 0.041 1 919 95 95 GLU H H 8.407 0.004 1 920 95 95 GLU HA H 3.801 0.005 1 921 95 95 GLU HB2 H 1.930 0.011 2 922 95 95 GLU HB3 H 1.582 0.005 2 923 95 95 GLU HG2 H 2.440 0.007 2 924 95 95 GLU HG3 H 1.850 0.011 2 925 95 95 GLU CA C 56.613 0.019 1 926 95 95 GLU CB C 29.600 0.215 1 927 95 95 GLU CG C 37.126 0.053 1 928 95 95 GLU N N 124.764 0.073 1 929 96 96 LEU H H 8.750 0.006 1 930 96 96 LEU HA H 4.260 0.005 1 931 96 96 LEU HB2 H 1.552 0.004 2 932 96 96 LEU HB3 H 1.085 0.008 2 933 96 96 LEU HD1 H 0.257 0.004 2 934 96 96 LEU HD2 H 0.248 0.005 2 935 96 96 LEU HG H 1.658 0.008 1 936 96 96 LEU CA C 56.927 0.044 1 937 96 96 LEU CB C 43.310 0.043 1 938 96 96 LEU CD1 C 26.299 0.046 2 939 96 96 LEU CD2 C 23.718 0.044 2 940 96 96 LEU CG C 26.454 0.121 1 941 96 96 LEU N N 120.035 0.088 1 942 97 97 VAL H H 7.053 0.008 1 943 97 97 VAL HA H 4.345 0.004 1 944 97 97 VAL HB H 2.791 0.009 1 945 97 97 VAL HG1 H 0.919 0.007 2 946 97 97 VAL HG2 H 0.570 0.011 2 947 97 97 VAL CA C 61.291 0.027 1 948 97 97 VAL CB C 31.577 0.072 1 949 97 97 VAL CG1 C 22.499 0.2 2 950 97 97 VAL CG2 C 19.831 0.2 2 951 97 97 VAL N N 112.365 0.053 1 952 98 98 ARG H H 8.980 0.010 1 953 98 98 ARG HA H 5.267 0.004 1 954 98 98 ARG HB2 H 1.698 0.001 2 955 98 98 ARG HB3 H 1.604 0.002 2 956 98 98 ARG HD2 H 3.121 0.003 2 957 98 98 ARG HD3 H 3.078 0.012 2 958 98 98 ARG HG2 H 1.466 0.002 2 959 98 98 ARG HG3 H 1.313 0.004 2 960 98 98 ARG CA C 55.195 0.041 1 961 98 98 ARG CB C 32.818 0.100 1 962 98 98 ARG CD C 43.394 0.011 1 963 98 98 ARG CG C 28.326 0.052 1 964 98 98 ARG N N 127.477 0.105 1 965 99 99 VAL H H 8.887 0.007 1 966 99 99 VAL HA H 4.556 0.012 1 967 99 99 VAL HB H 1.645 0.008 1 968 99 99 VAL HG1 H 0.538 0.004 2 969 99 99 VAL CA C 60.968 0.077 1 970 99 99 VAL CB C 34.186 0.114 1 971 99 99 VAL CG1 C 21.635 0.2 2 972 99 99 VAL N N 122.826 0.074 1 973 100 100 THR H H 8.833 0.006 1 974 100 100 THR HA H 4.559 0.006 1 975 100 100 THR HB H 3.997 0.007 1 976 100 100 THR HG2 H 1.191 0.003 . 977 100 100 THR CA C 61.080 0.035 1 978 100 100 THR CB C 70.669 0.2 1 979 100 100 THR CG2 C 21.231 0.2 1 980 100 100 THR N N 121.816 0.083 1 981 101 101 ASN H H 8.153 0.006 1 982 101 101 ASN HA H 4.518 0.012 1 983 101 101 ASN HB2 H 2.414 0.004 2 984 101 101 ASN HB3 H 2.394 0.013 2 985 101 101 ASN HD21 H 7.096 0.002 2 986 101 101 ASN HD22 H 6.327 0.001 2 987 101 101 ASN CA C 54.238 0.096 1 988 101 101 ASN CB C 38.470 0.014 1 989 101 101 ASN N N 122.733 0.094 1 990 101 101 ASN ND2 N 112.034 0.021 1 991 102 102 LEU H H 8.160 0.005 1 992 102 102 LEU HA H 4.245 0.002 1 993 102 102 LEU HB2 H 1.468 0.004 2 994 102 102 LEU HB3 H 1.468 0.004 2 995 102 102 LEU HD1 H 0.791 0.004 2 996 102 102 LEU HD2 H 0.753 0.003 2 997 102 102 LEU HG H 1.480 0.001 1 998 102 102 LEU CA C 55.449 0.118 1 999 102 102 LEU CB C 42.549 0.164 1 1000 102 102 LEU CD1 C 25.060 0.009 2 1001 102 102 LEU CD2 C 23.698 0.011 2 1002 102 102 LEU CG C 27.241 0.004 1 1003 102 102 LEU N N 122.544 0.086 1 1004 103 103 ASN H H 8.405 0.007 1 1005 103 103 ASN HA H 4.867 0.005 1 1006 103 103 ASN HB2 H 2.727 0.008 2 1007 103 103 ASN HB3 H 2.578 0.005 2 1008 103 103 ASN HD21 H 7.574 0.002 2 1009 103 103 ASN HD22 H 6.862 0.003 2 1010 103 103 ASN CA C 51.316 0.048 1 1011 103 103 ASN CB C 39.049 0.043 1 1012 103 103 ASN N N 120.174 0.090 1 1013 103 103 ASN ND2 N 113.070 0.016 1 1014 104 104 PRO HA H 4.230 0.004 1 1015 104 104 PRO HB2 H 2.074 0.005 2 1016 104 104 PRO HB3 H 1.655 0.008 2 1017 104 104 PRO HD2 H 3.690 0.002 2 1018 104 104 PRO HD3 H 3.609 0.009 2 1019 104 104 PRO HG2 H 1.880 0.006 2 1020 104 104 PRO HG3 H 1.883 0.003 2 1021 104 104 PRO CA C 63.559 0.020 1 1022 104 104 PRO CB C 32.102 0.086 1 1023 104 104 PRO CD C 50.760 0.041 1 1024 104 104 PRO CG C 27.306 0.073 1 1025 105 105 ILE H H 7.886 0.003 1 1026 105 105 ILE HA H 3.941 0.004 1 1027 105 105 ILE HB H 1.603 0.004 1 1028 105 105 ILE HD1 H 0.669 0.007 1 1029 105 105 ILE HG12 H 1.174 0.004 2 1030 105 105 ILE HG13 H 0.945 0.006 2 1031 105 105 ILE HG2 H 0.641 0.008 1 1032 105 105 ILE CA C 61.348 0.199 1 1033 105 105 ILE CB C 38.569 0.061 1 1034 105 105 ILE CD1 C 13.063 0.2 1 1035 105 105 ILE CG1 C 27.219 0.049 1 1036 105 105 ILE CG2 C 17.460 0.2 1 1037 105 105 ILE N N 119.390 0.057 1 1038 106 106 TYR H H 7.961 0.007 1 1039 106 106 TYR HA H 4.536 0.009 1 1040 106 106 TYR HB2 H 2.990 0.004 2 1041 106 106 TYR HB3 H 2.753 0.009 2 1042 106 106 TYR HD1 H 6.979 0.006 3 1043 106 106 TYR HD2 H 6.979 0.006 3 1044 106 106 TYR HE1 H 6.678 0.02 3 1045 106 106 TYR HE2 H 6.678 0.02 3 1046 106 106 TYR CA C 57.370 0.174 1 1047 106 106 TYR CB C 38.889 0.107 1 1048 106 106 TYR N N 123.172 0.052 1 1049 107 107 ALA H H 8.128 0.008 1 1050 107 107 ALA HA H 4.217 0.009 1 1051 107 107 ALA HB H 1.286 0.010 1 1052 107 107 ALA CA C 52.724 0.040 1 1053 107 107 ALA CB C 19.133 0.255 1 1054 107 107 ALA N N 125.520 0.069 1 1055 108 108 ASP H H 8.147 0.006 1 1056 108 108 ASP HA H 4.511 0.011 1 1057 108 108 ASP HB2 H 2.635 0.011 2 1058 108 108 ASP HB3 H 2.553 0.004 2 1059 108 108 ASP CA C 54.342 0.066 1 1060 108 108 ASP CB C 41.240 0.111 1 1061 108 108 ASP N N 119.219 0.054 1 1062 109 109 GLY H H 8.313 0.006 1 1063 109 109 GLY HA2 H 3.946 0.003 2 1064 109 109 GLY HA3 H 3.848 0.02 2 1065 109 109 GLY CA C 45.692 0.089 1 1066 109 109 GLY N N 109.478 0.076 1 1067 110 110 SER H H 8.175 0.006 1 1068 110 110 SER HA H 4.286 0.010 1 1069 110 110 SER HB2 H 3.824 0.02 2 1070 110 110 SER HB3 H 3.724 0.004 2 1071 110 110 SER CA C 59.296 0.130 1 1072 110 110 SER CB C 63.825 0.2 1 1073 110 110 SER N N 115.660 0.099 1 1074 111 111 HIS HA H 4.527 0.007 1 1075 111 111 HIS HB2 H 3.053 0.009 2 1076 111 111 HIS HB3 H 2.966 0.02 2 1077 111 111 HIS CA C 56.109 0.2 1 1078 111 111 HIS CB C 30.580 0.137 1 1079 112 112 HIS HA H 4.535 0.02 1 1080 112 112 HIS HB2 H 3.104 0.02 2 1081 112 112 HIS HB3 H 2.966 0.02 2 1082 112 112 HIS CA C 57.411 0.2 1 1083 112 112 HIS CB C 30.756 0.034 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 13C filtered-filtered NOESY' '2D 15N filtered-filtered NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SUGAR (7-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 1 1 X C1 C 80.767 0.2 1 2 1 1 X C2 C 56.209 0.2 1 3 1 1 X C3 C 77.867 0.2 1 4 1 1 X C4 C 59.698 0.2 1 5 1 1 X C5 C 75.838 0.2 1 6 1 1 X C6 C 19.506 0.2 1 7 1 1 X C8 C 25.128 0.2 1 8 1 1 X C9 C 24.944 0.2 1 9 1 1 X H8 H 1.960 0.003 1 10 1 1 X H9 H 1.891 0.002 1 11 1 1 X HN2 H 8.207 0.001 1 12 1 1 X HN4 H 8.204 0.001 1 13 1 1 X H1 H 5.027 0.005 1 14 1 1 X H2 H 3.844 0.006 1 15 1 1 X H3 H 3.828 0.006 1 16 1 1 X H4 H 3.740 0.009 1 17 1 1 X H5 H 3.463 0.004 1 18 1 1 X H6 H 1.034 0.002 1 19 2 2 A2G C1 C 99.600 0.2 1 20 2 2 A2G C2 C 52.375 0.2 1 21 2 2 A2G C3 C 69.556 0.2 1 22 2 2 A2G C4 C 79.179 0.2 1 23 2 2 A2G C5 C 74.275 0.2 1 24 2 2 A2G C6 C 62.477 0.2 1 25 2 2 A2G C8 C 25.228 0.2 1 26 2 2 A2G H1 H 5.160 0.003 1 27 2 2 A2G H2 H 4.160 0.009 1 28 2 2 A2G H3 H 3.783 0.006 1 29 2 2 A2G H4 H 3.980 0.004 1 30 2 2 A2G H5 H 3.785 0.008 1 31 2 2 A2G H61 H 3.674 0.002 2 32 2 2 A2G H62 H 3.626 0.004 2 33 2 2 A2G H8 H 1.967 0.004 1 34 2 2 A2G HN2 H 8.037 0.003 1 35 3 3 A2G C1 C 101.203 0.2 1 36 3 3 A2G C2 C 52.949 0.2 1 37 3 3 A2G C3 C 69.439 0.2 1 38 3 3 A2G C4 C 79.223 0.2 1 39 3 3 A2G C5 C 73.952 0.2 1 40 3 3 A2G C6 C 62.361 0.004 1 41 3 3 A2G C8 C 24.783 0.2 1 42 3 3 A2G H1 H 4.947 0.004 1 43 3 3 A2G H2 H 4.214 0.003 1 44 3 3 A2G H3 H 4.067 0.002 1 45 3 3 A2G H4 H 4.054 0.003 1 46 3 3 A2G H5 H 4.310 0.004 1 47 3 3 A2G H61 H 3.601 0.005 2 48 3 3 A2G H62 H 3.569 0.006 2 49 3 3 A2G H8 H 2.016 0.002 1 50 3 3 A2G HN2 H 8.318 0.001 1 51 4 4 A2G C1 C 101.463 0.2 1 52 4 4 A2G C2 C 52.196 0.2 1 53 4 4 A2G C3 C 79.030 0.2 1 54 4 4 A2G C4 C 77.243 0.2 1 55 4 4 A2G C5 C 74.107 0.2 1 56 4 4 A2G C6 C 62.102 0.002 1 57 4 4 A2G C8 C 24.962 0.2 1 58 4 4 A2G H1 H 4.941 0.005 1 59 4 4 A2G H2 H 4.460 0.003 1 60 4 4 A2G H3 H 4.093 0.004 1 61 4 4 A2G H4 H 4.278 0.003 1 62 4 4 A2G H5 H 4.370 0.004 1 63 4 4 A2G H61 H 3.570 0.002 2 64 4 4 A2G H62 H 3.491 0.003 2 65 4 4 A2G H8 H 1.986 0.002 1 66 4 4 A2G HN2 H 8.311 0.001 1 67 5 5 A2G C1 C 99.853 0.2 1 68 5 5 A2G C2 C 52.955 0.2 1 69 5 5 A2G C3 C 69.552 0.2 1 70 5 5 A2G C4 C 78.969 0.2 1 71 5 5 A2G C5 C 73.352 0.2 1 72 5 5 A2G C6 C 61.598 0.016 1 73 5 5 A2G C8 C 24.896 0.2 1 74 5 5 A2G H1 H 5.054 0.003 1 75 5 5 A2G H2 H 4.211 0.003 1 76 5 5 A2G H3 H 4.108 0.004 1 77 5 5 A2G H4 H 4.054 0.004 1 78 5 5 A2G H5 H 4.412 0.003 1 79 5 5 A2G H61 H 3.700 0.005 2 80 5 5 A2G H62 H 3.593 0.002 2 81 5 5 A2G H8 H 1.996 0.002 1 82 5 5 A2G HN2 H 8.215 0.002 1 83 5' 6 BGC C1 C 107.680 0.2 1 84 5' 6 BGC C2 C 75.765 0.2 1 85 5' 6 BGC C3 C 78.538 0.2 1 86 5' 6 BGC C4 C 72.666 0.2 1 87 5' 6 BGC C5 C 78.592 0.2 1 88 5' 6 BGC C6 C 63.457 0.015 1 89 5' 6 BGC H1 H 4.466 0.004 1 90 5' 6 BGC H2 H 3.246 0.003 1 91 5' 6 BGC H3 H 3.416 0.002 1 92 5' 6 BGC H4 H 3.312 0.005 1 93 5' 6 BGC H5 H 3.351 0.003 1 94 5' 6 BGC H61 H 3.839 0.003 2 95 5' 6 BGC H62 H 3.635 0.004 2 96 6 7 A2G C1 C 101.206 0.2 1 97 6 7 A2G C2 C 53.002 0.2 1 98 6 7 A2G C3 C 70.040 0.2 1 99 6 7 A2G C4 C 71.239 0.2 1 100 6 7 A2G C5 C 73.653 0.2 1 101 6 7 A2G C6 C 62.486 0.014 1 102 6 7 A2G C8 C 24.737 0.2 1 103 6 7 A2G H1 H 4.997 0.003 1 104 6 7 A2G H2 H 4.161 0.002 1 105 6 7 A2G H3 H 3.977 0.002 1 106 6 7 A2G H4 H 3.983 0.003 1 107 6 7 A2G H5 H 4.316 0.003 1 108 6 7 A2G H61 H 3.646 0.005 2 109 6 7 A2G H62 H 3.637 0.02 2 110 6 7 A2G H8 H 2.003 0.002 1 111 6 7 A2G HN2 H 8.238 0.001 1 stop_ save_