data_15881 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of Prespore Specific Antigen - a cell surface adhesion glycoprotein from Dictyostelium discoideum ; _BMRB_accession_number 15881 _BMRB_flat_file_name bmr15881.str _Entry_type original _Submission_date 2008-07-20 _Accession_date 2008-07-20 _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 Swarbrick James D. . 2 Mabbutt Bridget C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 8 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 470 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-21 update BMRB 'add PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2008-11-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of prespore specific antigen--a cell surface adhesion glycoprotein from Dictyostelium discoideum' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swarbrick James D. . 2 Cubeddu Liza . . 3 Ball Graham E. . 4 Curmi Paul M.G. . 5 Gooley Andrew A. . 6 Williams Keith L. . 7 Mabbutt Bridget C. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 3 _Year 2009 _Details . loop_ _Keyword 'glycopeptide linker' GPI-anchor 'N-acetyl glucosamine' ponticulin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PSA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PSA $PSA 'NAG, 1' $NAG 'NAG, 2' $NAG 'NAG, 3' $NAG 'NAG, 4' $NAG 'NAG, 5' $NAG 'NAG, 6' $NAG 'NAG, 7' $NAG 'NAG, 8' $NAG 'NAG, 9' $NAG 'NAG, 10' $NAG 'NAG, 11' $NAG stop_ _System_molecular_weight 15499 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PSA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PSA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; YDYFTTTLANQNPVCASVDV IQNVCTEVCGRFVRYIPDAT NTNQFTFAEYTTNQCTVQVT PAVTNTFTCADQTSSHALGS DWSGVCKITATPAPTVTPTV TPTVTPTVTPTPTNTPNPTP SK ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ASP 3 TYR 4 PHE 5 THR 6 THR 7 THR 8 LEU 9 ALA 10 ASN 11 GLN 12 ASN 13 PRO 14 VAL 15 CYS 16 ALA 17 SER 18 VAL 19 ASP 20 VAL 21 ILE 22 GLN 23 ASN 24 VAL 25 CYS 26 THR 27 GLU 28 VAL 29 CYS 30 GLY 31 ARG 32 PHE 33 VAL 34 ARG 35 TYR 36 ILE 37 PRO 38 ASP 39 ALA 40 THR 41 ASN 42 THR 43 ASN 44 GLN 45 PHE 46 THR 47 PHE 48 ALA 49 GLU 50 TYR 51 THR 52 THR 53 ASN 54 GLN 55 CYS 56 THR 57 VAL 58 GLN 59 VAL 60 THR 61 PRO 62 ALA 63 VAL 64 THR 65 ASN 66 THR 67 PHE 68 THR 69 CYS 70 ALA 71 ASP 72 GLN 73 THR 74 SER 75 SER 76 HIS 77 ALA 78 LEU 79 GLY 80 SER 81 ASP 82 TRP 83 SER 84 GLY 85 VAL 86 CYS 87 LYS 88 ILE 89 THR 90 ALA 91 THR 92 PRO 93 ALA 94 PRO 95 THR 96 VAL 97 THR 98 PRO 99 THR 100 VAL 101 THR 102 PRO 103 THR 104 VAL 105 THR 106 PRO 107 THR 108 VAL 109 THR 110 PRO 111 THR 112 PRO 113 THR 114 ASN 115 THR 116 PRO 117 ASN 118 PRO 119 THR 120 PRO 121 SER 122 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 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 EMBL CAA34102 "D19 preprotein (AA -19 to 149) [Dictyostelium discoideum]" 100.00 168 99.18 100.00 2.22e-78 GB AAA52100 "cell surface glycoprotein PsA precursor [Dictyostelium discoideum]" 100.00 168 99.18 100.00 2.22e-78 GB EAL73158 "cell surface glycoprotein PsA precursor [Dictyostelium discoideum AX4]" 100.00 168 99.18 100.00 2.22e-78 PRF 1615147A "prespore specific protein" 100.00 168 99.18 100.00 2.22e-78 REF XP_647406 "cell surface glycoprotein PsA precursor [Dictyostelium discoideum AX4]" 100.00 168 99.18 100.00 2.22e-78 SP P12729 "RecName: Full=Prespore-specific protein A; AltName: Full=Cell surface antigen PsA; AltName: Full=Ponticulin-like protein G; Alt" 100.00 168 99.18 100.00 2.22e-78 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 28 12:33:51 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 $PSA 'Dictyostelium discoideum' 44689 Eukaryota . Dictyostelium discoideum 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 $PSA 'recombinant technology' . Dictyostelium discoideum . - 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 $PSA 1.0 mM '[U-99% 13C; U-99% 15N]' Acetate 30 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H_TOCSY_RELAYED_CT_[13c,1h]_HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H TOCSY RELAYED CT [13c,1h] HMQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.030 . M pH 6.0 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _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 $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PSA _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 TYR HA H 3.578 0.02 1 2 1 1 TYR HB2 H 3.005 0.02 2 3 1 1 TYR HB3 H 2.776 0.02 2 4 1 1 TYR HD1 H 6.913 0.02 1 5 1 1 TYR HD2 H 6.913 0.02 1 6 1 1 TYR HE1 H 6.616 0.02 1 7 1 1 TYR HE2 H 6.616 0.02 1 8 1 1 TYR CA C 58.917 0.2 1 9 1 1 TYR CB C 38.739 0.2 1 10 1 1 TYR CD1 C 133.906 0.2 1 11 1 1 TYR CE1 C 119.125 0.2 1 12 2 2 ASP H H 8.770 0.02 1 13 2 2 ASP HA H 4.940 0.02 1 14 2 2 ASP HB2 H 2.792 0.02 2 15 2 2 ASP HB3 H 2.892 0.02 2 16 2 2 ASP C C 173.740 0.2 1 17 2 2 ASP CA C 54.631 0.2 1 18 2 2 ASP CB C 43.972 0.2 1 19 2 2 ASP N N 119.032 0.2 1 20 3 3 TYR H H 7.525 0.02 1 21 3 3 TYR HA H 4.873 0.02 1 22 3 3 TYR HB2 H 2.555 0.02 2 23 3 3 TYR HB3 H 2.926 0.02 2 24 3 3 TYR HD1 H 6.672 0.02 1 25 3 3 TYR HD2 H 6.672 0.02 1 26 3 3 TYR HE1 H 6.454 0.02 1 27 3 3 TYR HE2 H 6.454 0.02 1 28 3 3 TYR C C 170.315 0.2 1 29 3 3 TYR CA C 56.013 0.2 1 30 3 3 TYR CB C 40.029 0.003 1 31 3 3 TYR CD1 C 133.523 0.2 1 32 3 3 TYR CE1 C 118.291 0.2 1 33 3 3 TYR N N 117.100 0.2 1 34 4 4 PHE H H 8.975 0.02 1 35 4 4 PHE HA H 5.039 0.02 1 36 4 4 PHE HB2 H 2.217 0.02 2 37 4 4 PHE HB3 H 2.165 0.02 2 38 4 4 PHE HD1 H 6.352 0.02 1 39 4 4 PHE HD2 H 6.352 0.02 1 40 4 4 PHE HE1 H 6.354 0.02 1 41 4 4 PHE HE2 H 6.354 0.02 1 42 4 4 PHE HZ H 6.510 0.02 1 43 4 4 PHE C C 179.360 0.2 1 44 4 4 PHE CA C 55.584 0.2 1 45 4 4 PHE CB C 41.975 0.2 1 46 4 4 PHE CD1 C 131.072 0.2 1 47 4 4 PHE CE1 C 128.608 0.2 1 48 4 4 PHE CZ C 132.100 0.2 1 49 4 4 PHE N N 116.051 0.2 1 50 5 5 THR H H 8.877 0.02 1 51 5 5 THR HA H 4.939 0.02 1 52 5 5 THR HB H 3.865 0.02 1 53 5 5 THR HG2 H 1.280 0.02 1 54 5 5 THR C C 175.764 0.2 1 55 5 5 THR CA C 64.872 0.2 1 56 5 5 THR CB C 69.007 0.2 1 57 5 5 THR CG2 C 22.745 0.2 1 58 5 5 THR N N 130.015 0.2 1 59 6 6 THR H H 10.276 0.02 1 60 6 6 THR HA H 5.217 0.02 1 61 6 6 THR HB H 4.534 0.02 1 62 6 6 THR HG2 H 1.544 0.02 1 63 6 6 THR C C 172.115 0.2 1 64 6 6 THR CA C 63.983 0.2 1 65 6 6 THR CB C 71.065 0.2 1 66 6 6 THR CG2 C 20.051 0.2 1 67 6 6 THR N N 133.969 0.2 1 68 7 7 THR H H 9.332 0.02 1 69 7 7 THR HA H 4.944 0.003 1 70 7 7 THR HB H 3.829 0.02 1 71 7 7 THR HG2 H 1.079 0.02 1 72 7 7 THR C C 172.138 0.2 1 73 7 7 THR CA C 61.193 0.2 1 74 7 7 THR CB C 71.732 0.2 1 75 7 7 THR CG2 C 20.793 0.2 1 76 7 7 THR N N 124.415 0.2 1 77 8 8 LEU H H 9.097 0.02 1 78 8 8 LEU HA H 4.302 0.02 1 79 8 8 LEU HB2 H 1.614 0.02 2 80 8 8 LEU HB3 H 0.592 0.02 2 81 8 8 LEU HD1 H -0.707 0.02 2 82 8 8 LEU HD2 H 0.415 0.003 2 83 8 8 LEU HG H 0.863 0.02 1 84 8 8 LEU C C 174.710 0.2 1 85 8 8 LEU CA C 53.027 0.056 1 86 8 8 LEU CB C 41.177 0.2 1 87 8 8 LEU CD1 C 20.273 0.2 1 88 8 8 LEU CD2 C 25.814 0.2 1 89 8 8 LEU CG C 26.450 0.2 1 90 8 8 LEU N N 131.927 0.2 1 91 9 9 ALA H H 8.423 0.02 1 92 9 9 ALA HA H 4.244 0.004 1 93 9 9 ALA HB H 1.374 0.02 1 94 9 9 ALA C C 177.173 0.2 1 95 9 9 ALA CA C 51.794 0.2 1 96 9 9 ALA CB C 20.811 0.2 1 97 9 9 ALA N N 128.350 0.2 1 98 10 10 ASN H H 8.415 0.02 1 99 10 10 ASN HA H 4.312 0.02 1 100 10 10 ASN HB2 H 2.911 0.02 2 101 10 10 ASN HB3 H 2.749 0.02 2 102 10 10 ASN HD21 H 7.736 0.02 2 103 10 10 ASN HD22 H 6.768 0.02 2 104 10 10 ASN C C 174.742 0.2 1 105 10 10 ASN CA C 54.445 0.2 1 106 10 10 ASN CB C 36.688 0.2 1 107 10 10 ASN N N 111.224 0.2 1 108 10 10 ASN ND2 N 116.635 0.007 1 109 11 11 GLN H H 8.072 0.02 1 110 11 11 GLN HA H 4.254 0.002 1 111 11 11 GLN HB2 H 2.068 0.02 2 112 11 11 GLN HB3 H 2.068 0.02 2 113 11 11 GLN HE21 H 7.444 0.02 2 114 11 11 GLN HE22 H 6.846 0.02 2 115 11 11 GLN HG2 H 1.982 0.002 2 116 11 11 GLN HG3 H 1.982 0.002 2 117 11 11 GLN C C 174.742 0.2 1 118 11 11 GLN CA C 53.520 0.003 1 119 11 11 GLN CB C 29.929 0.2 1 120 11 11 GLN CG C 34.025 0.2 1 121 11 11 GLN N N 116.568 0.2 1 122 11 11 GLN NE2 N 118.055 0.017 1 123 12 12 ASN H H 8.188 0.02 1 124 12 12 ASN HA H 4.733 0.02 1 125 12 12 ASN HB2 H 2.785 0.02 2 126 12 12 ASN HB3 H 2.564 0.02 2 127 12 12 ASN HD21 H 7.487 0.02 2 128 12 12 ASN HD22 H 6.749 0.02 2 129 12 12 ASN CA C 50.276 0.2 1 130 12 12 ASN CB C 40.915 0.2 1 131 12 12 ASN N N 119.253 0.2 1 132 12 12 ASN ND2 N 112.699 0.2 1 133 13 13 PRO HA H 4.786 0.002 1 134 13 13 PRO HB2 H 2.435 0.02 2 135 13 13 PRO HB3 H 2.099 0.001 2 136 13 13 PRO HD2 H 3.561 0.02 2 137 13 13 PRO HD3 H 3.476 0.02 2 138 13 13 PRO HG2 H 1.927 0.02 2 139 13 13 PRO HG3 H 1.851 0.02 2 140 13 13 PRO C C 175.248 0.2 1 141 13 13 PRO CA C 62.960 0.2 1 142 13 13 PRO CB C 34.572 0.2 1 143 13 13 PRO CD C 50.112 0.2 1 144 13 13 PRO CG C 25.265 0.2 1 145 13 13 PRO N N 139.63 0.2 1 146 14 14 VAL H H 8.091 0.02 1 147 14 14 VAL HA H 3.571 0.02 1 148 14 14 VAL HB H 1.940 0.02 1 149 14 14 VAL HG1 H 1.060 0.02 2 150 14 14 VAL HG2 H 0.928 0.02 2 151 14 14 VAL C C 175.690 0.2 1 152 14 14 VAL CA C 63.708 0.2 1 153 14 14 VAL CB C 32.309 0.026 1 154 14 14 VAL CG1 C 21.113 0.2 1 155 14 14 VAL CG2 C 20.913 0.2 1 156 14 14 VAL N N 119.047 0.2 1 157 15 15 CYS H H 8.543 0.02 1 158 15 15 CYS HA H 4.749 0.02 1 159 15 15 CYS HB2 H 3.338 0.02 2 160 15 15 CYS HB3 H 3.008 0.02 2 161 15 15 CYS C C 175.145 0.2 1 162 15 15 CYS CA C 54.289 0.010 1 163 15 15 CYS CB C 42.643 0.2 1 164 15 15 CYS N N 127.160 0.2 1 165 16 16 ALA H H 8.791 0.02 1 166 16 16 ALA HA H 4.351 0.02 1 167 16 16 ALA HB H 1.510 0.02 1 168 16 16 ALA C C 178.194 0.2 1 169 16 16 ALA CA C 52.450 0.2 1 170 16 16 ALA CB C 18.816 0.007 1 171 16 16 ALA N N 135.491 0.2 1 172 17 17 SER H H 8.461 0.02 1 173 17 17 SER HA H 4.824 0.02 1 174 17 17 SER HB2 H 3.756 0.02 2 175 17 17 SER HB3 H 3.624 0.02 2 176 17 17 SER C C 173.652 0.2 1 177 17 17 SER CA C 59.662 0.2 1 178 17 17 SER CB C 63.872 0.021 1 179 17 17 SER N N 118.435 0.2 1 180 18 18 VAL H H 8.816 0.02 1 181 18 18 VAL HA H 4.402 0.02 1 182 18 18 VAL HB H 1.934 0.02 1 183 18 18 VAL HG1 H 1.028 0.02 2 184 18 18 VAL HG2 H 1.275 0.02 2 185 18 18 VAL C C 175.280 0.2 1 186 18 18 VAL CA C 61.014 0.2 1 187 18 18 VAL CB C 36.903 0.2 1 188 18 18 VAL CG1 C 21.250 0.2 1 189 18 18 VAL CG2 C 22.766 0.2 1 190 18 18 VAL N N 122.730 0.2 1 191 19 19 ASP H H 8.929 0.02 1 192 19 19 ASP HA H 5.158 0.02 1 193 19 19 ASP HB2 H 2.613 0.003 2 194 19 19 ASP HB3 H 2.252 0.02 2 195 19 19 ASP C C 174.460 0.2 1 196 19 19 ASP CA C 54.283 0.014 1 197 19 19 ASP CB C 40.168 0.066 1 198 19 19 ASP N N 130.612 0.2 1 199 20 20 VAL H H 8.844 0.02 1 200 20 20 VAL HA H 4.260 0.02 1 201 20 20 VAL HB H 2.558 0.02 1 202 20 20 VAL HG1 H 1.412 0.02 2 203 20 20 VAL HG2 H 1.160 0.02 2 204 20 20 VAL C C 175.651 0.2 1 205 20 20 VAL CA C 62.166 0.2 1 206 20 20 VAL CB C 33.773 0.010 1 207 20 20 VAL CG1 C 22.132 0.2 1 208 20 20 VAL CG2 C 21.872 0.2 1 209 20 20 VAL N N 129.383 0.2 1 210 21 21 ILE H H 9.370 0.02 1 211 21 21 ILE HA H 4.113 0.003 1 212 21 21 ILE HB H 1.924 0.001 1 213 21 21 ILE HD1 H 0.842 0.02 1 214 21 21 ILE HG12 H 1.654 0.02 2 215 21 21 ILE HG13 H 1.341 0.02 2 216 21 21 ILE HG2 H 1.316 0.02 1 217 21 21 ILE C C 177.401 0.2 1 218 21 21 ILE CA C 61.525 0.2 1 219 21 21 ILE CB C 37.486 0.2 1 220 21 21 ILE CD1 C 11.806 0.2 1 221 21 21 ILE CG1 C 28.507 0.026 1 222 21 21 ILE CG2 C 17.487 0.2 1 223 21 21 ILE N N 131.551 0.2 1 224 22 22 GLN H H 8.394 0.02 1 225 22 22 GLN HA H 4.315 0.001 1 226 22 22 GLN HB2 H 2.467 0.02 2 227 22 22 GLN HB3 H 2.122 0.02 2 228 22 22 GLN HE21 H 7.436 0.02 2 229 22 22 GLN HE22 H 6.608 0.02 2 230 22 22 GLN HG2 H 2.917 0.02 2 231 22 22 GLN HG3 H 2.658 0.02 2 232 22 22 GLN C C 173.999 0.2 1 233 22 22 GLN CA C 57.649 0.2 1 234 22 22 GLN CB C 28.012 0.2 1 235 22 22 GLN CG C 31.706 0.2 1 236 22 22 GLN N N 125.815 0.2 1 237 22 22 GLN NE2 N 108.276 0.008 1 238 23 23 ASN H H 9.592 0.02 1 239 23 23 ASN HA H 4.563 0.02 1 240 23 23 ASN HB2 H 3.344 0.002 2 241 23 23 ASN HB3 H 2.920 0.02 2 242 23 23 ASN HD21 H 7.667 0.02 2 243 23 23 ASN HD22 H 6.776 0.02 2 244 23 23 ASN C C 175.248 0.2 1 245 23 23 ASN CA C 54.965 0.034 1 246 23 23 ASN CB C 39.627 0.069 1 247 23 23 ASN N N 118.650 0.2 1 248 23 23 ASN ND2 N 110.811 0.003 1 249 24 24 VAL H H 7.921 0.02 1 250 24 24 VAL HA H 4.200 0.02 1 251 24 24 VAL HB H 2.143 0.02 1 252 24 24 VAL HG1 H 0.953 0.02 2 253 24 24 VAL HG2 H 0.992 0.02 2 254 24 24 VAL CA C 62.861 0.2 1 255 24 24 VAL CB C 34.061 0.044 1 256 24 24 VAL CG1 C 20.587 0.2 1 257 24 24 VAL CG2 C 21.632 0.2 1 258 24 24 VAL N N 122.439 0.2 1 259 25 25 CYS H H 9.503 0.02 1 260 25 25 CYS HA H 4.759 0.02 1 261 25 25 CYS HB2 H 2.942 0.02 2 262 25 25 CYS HB3 H 2.589 0.02 2 263 25 25 CYS C C 174.300 0.2 1 264 25 25 CYS CA C 56.730 0.007 1 265 25 25 CYS CB C 37.624 0.2 1 266 25 25 CYS N N 134.902 0.2 1 267 26 26 THR H H 9.780 0.02 1 268 26 26 THR HA H 4.793 0.02 1 269 26 26 THR HB H 3.903 0.02 1 270 26 26 THR HG2 H 1.447 0.02 1 271 26 26 THR C C 171.724 0.2 1 272 26 26 THR CA C 63.163 0.2 1 273 26 26 THR CB C 71.610 0.019 1 274 26 26 THR CG2 C 21.535 0.2 1 275 26 26 THR N N 130.226 0.2 1 276 27 27 GLU H H 8.968 0.02 1 277 27 27 GLU HA H 4.835 0.02 1 278 27 27 GLU HB2 H 2.122 0.02 2 279 27 27 GLU HB3 H 2.122 0.02 2 280 27 27 GLU HG2 H 1.962 0.02 2 281 27 27 GLU HG3 H 1.824 0.02 2 282 27 27 GLU C C 175.491 0.2 1 283 27 27 GLU CA C 55.295 0.2 1 284 27 27 GLU CB C 30.230 0.055 1 285 27 27 GLU CG C 35.852 0.2 1 286 27 27 GLU N N 129.478 0.2 1 287 28 28 VAL H H 9.467 0.02 1 288 28 28 VAL HA H 4.277 0.02 1 289 28 28 VAL HB H 2.412 0.02 1 290 28 28 VAL HG1 H 1.175 0.02 2 291 28 28 VAL HG2 H 0.949 0.02 2 292 28 28 VAL C C 174.851 0.2 1 293 28 28 VAL CA C 62.198 0.2 1 294 28 28 VAL CB C 33.871 0.2 1 295 28 28 VAL CG1 C 21.632 0.2 1 296 28 28 VAL CG2 C 20.943 0.2 1 297 28 28 VAL N N 129.684 0.2 1 298 29 29 CYS H H 9.516 0.02 1 299 29 29 CYS HA H 3.884 0.02 1 300 29 29 CYS HB2 H 3.822 0.02 2 301 29 29 CYS HB3 H 2.937 0.004 2 302 29 29 CYS C C 174.755 0.2 1 303 29 29 CYS CA C 56.374 0.2 1 304 29 29 CYS CB C 44.340 0.2 1 305 29 29 CYS N N 123.503 0.2 1 306 30 30 GLY H H 8.349 0.02 1 307 30 30 GLY HA2 H 3.601 0.02 2 308 30 30 GLY HA3 H 4.041 0.001 2 309 30 30 GLY C C 172.601 0.2 1 310 30 30 GLY CA C 45.264 0.064 1 311 30 30 GLY N N 104.781 0.2 1 312 31 31 ARG H H 7.733 0.02 1 313 31 31 ARG HA H 4.411 0.02 1 314 31 31 ARG HB2 H 2.413 0.02 2 315 31 31 ARG HB3 H 1.986 0.02 2 316 31 31 ARG HD2 H 3.337 0.02 2 317 31 31 ARG HD3 H 2.932 0.02 2 318 31 31 ARG HE H 8.370 0.02 1 319 31 31 ARG HG2 H 1.776 0.02 2 320 31 31 ARG HG3 H 1.649 0.02 2 321 31 31 ARG C C 174.165 0.2 1 322 31 31 ARG CA C 53.651 0.2 1 323 31 31 ARG CB C 33.664 0.2 1 324 31 31 ARG CD C 43.635 0.2 1 325 31 31 ARG CG C 27.003 0.2 1 326 31 31 ARG N N 121.656 0.2 1 327 31 31 ARG NE N 121.662 0.2 1 328 32 32 PHE H H 8.124 0.02 1 329 32 32 PHE HA H 5.352 0.02 1 330 32 32 PHE HB2 H 2.754 0.02 2 331 32 32 PHE HB3 H 2.754 0.02 2 332 32 32 PHE HD1 H 6.884 0.02 1 333 32 32 PHE HD2 H 6.884 0.02 1 334 32 32 PHE HE1 H 7.283 0.02 1 335 32 32 PHE HE2 H 7.283 0.02 1 336 32 32 PHE HZ H 6.882 0.02 1 337 32 32 PHE C C 175.402 0.2 1 338 32 32 PHE CA C 57.345 0.2 1 339 32 32 PHE CB C 41.571 0.2 1 340 32 32 PHE CD1 C 131.180 0.2 1 341 32 32 PHE CE1 C 129.238 0.2 1 342 32 32 PHE CZ C 131.276 0.2 1 343 32 32 PHE N N 119.564 0.2 1 344 33 33 VAL H H 9.084 0.02 1 345 33 33 VAL HA H 5.361 0.02 1 346 33 33 VAL HB H 1.523 0.02 1 347 33 33 VAL HG1 H -0.121 0.02 2 348 33 33 VAL HG2 H 0.747 0.001 2 349 33 33 VAL C C 174.107 0.2 1 350 33 33 VAL CA C 57.889 0.2 1 351 33 33 VAL CB C 35.830 0.2 1 352 33 33 VAL CG1 C 22.482 0.2 1 353 33 33 VAL CG2 C 18.203 0.2 1 354 33 33 VAL N N 115.555 0.2 1 355 34 34 ARG H H 7.748 0.02 1 356 34 34 ARG HA H 4.472 0.005 1 357 34 34 ARG HB2 H 1.914 0.02 2 358 34 34 ARG HB3 H 1.734 0.02 2 359 34 34 ARG HD2 H 2.904 0.02 2 360 34 34 ARG HD3 H 2.781 0.02 2 361 34 34 ARG HE H 6.109 0.02 1 362 34 34 ARG HG2 H 1.466 0.02 2 363 34 34 ARG HG3 H 1.336 0.02 2 364 34 34 ARG C C 174.088 0.2 1 365 34 34 ARG CA C 56.139 0.2 1 366 34 34 ARG CB C 36.603 0.2 1 367 34 34 ARG CD C 44.679 0.2 1 368 34 34 ARG CG C 28.141 0.2 1 369 34 34 ARG N N 117.878 0.2 1 370 34 34 ARG NE N 119.835 0.2 1 371 35 35 TYR H H 9.713 0.02 1 372 35 35 TYR HA H 5.213 0.02 1 373 35 35 TYR HB2 H 2.084 0.02 2 374 35 35 TYR HB3 H 2.699 0.004 2 375 35 35 TYR HD1 H 6.509 0.02 1 376 35 35 TYR HD2 H 6.509 0.02 1 377 35 35 TYR HE1 H 6.378 0.02 1 378 35 35 TYR HE2 H 6.378 0.02 1 379 35 35 TYR C C 176.010 0.2 1 380 35 35 TYR CA C 56.626 0.005 1 381 35 35 TYR CB C 41.628 0.013 1 382 35 35 TYR CE1 C 117.606 0.2 1 383 35 35 TYR N N 126.041 0.2 1 384 36 36 ILE H H 9.409 0.02 1 385 36 36 ILE HA H 4.955 0.02 1 386 36 36 ILE HB H 1.850 0.02 1 387 36 36 ILE HD1 H 0.899 0.02 1 388 36 36 ILE HG12 H 1.664 0.02 2 389 36 36 ILE HG13 H 1.072 0.02 2 390 36 36 ILE HG2 H 1.050 0.001 1 391 36 36 ILE CA C 58.404 0.2 1 392 36 36 ILE CB C 40.923 0.2 1 393 36 36 ILE CD1 C 13.531 0.2 1 394 36 36 ILE CG1 C 27.632 0.2 1 395 36 36 ILE CG2 C 16.833 0.2 1 396 36 36 ILE N N 124.501 0.2 1 397 37 37 PRO HA H 4.341 0.02 1 398 37 37 PRO HB2 H 2.249 0.02 2 399 37 37 PRO HB3 H 1.838 0.02 2 400 37 37 PRO HD2 H 4.036 0.007 2 401 37 37 PRO HD3 H 4.036 0.007 2 402 37 37 PRO HG2 H 2.258 0.02 2 403 37 37 PRO HG3 H 2.208 0.004 2 404 37 37 PRO C C 176.206 0.2 1 405 37 37 PRO CA C 62.385 0.2 1 406 37 37 PRO CB C 32.179 0.2 1 407 37 37 PRO CD C 51.936 0.2 1 408 37 37 PRO CG C 27.084 0.2 1 409 37 37 PRO N N 143.46 0.2 1 410 38 38 ASP H H 8.033 0.02 1 411 38 38 ASP HA H 4.438 0.004 1 412 38 38 ASP HB2 H 2.916 0.005 2 413 38 38 ASP HB3 H 2.365 0.02 2 414 38 38 ASP CA C 54.276 0.2 1 415 38 38 ASP CB C 43.294 0.2 1 416 38 38 ASP N N 124.105 0.2 1 417 39 39 ALA H H 8.322 0.02 1 418 39 39 ALA HA H 4.110 0.02 1 419 39 39 ALA HB H 1.452 0.02 1 420 39 39 ALA C C 178.361 0.2 1 421 39 39 ALA CA C 54.310 0.2 1 422 39 39 ALA CB C 19.326 0.003 1 423 39 39 ALA N N 126.137 0.2 1 424 40 40 THR H H 8.235 0.02 1 425 40 40 THR HA H 4.344 0.02 1 426 40 40 THR HB H 4.124 0.003 1 427 40 40 THR HG2 H 1.170 0.02 1 428 40 40 THR C C 174.261 0.2 1 429 40 40 THR CA C 63.138 0.2 1 430 40 40 THR CB C 70.041 0.010 1 431 40 40 THR CG2 C 21.697 0.2 1 432 40 40 THR N N 110.517 0.2 1 433 41 41 ASN H H 8.653 0.02 1 434 41 41 ASN HA H 4.842 0.02 1 435 41 41 ASN HB2 H 2.629 0.001 2 436 41 41 ASN HB3 H 2.586 0.02 2 437 41 41 ASN HD21 H 7.483 0.02 2 438 41 41 ASN HD22 H 6.780 0.02 2 439 41 41 ASN C C 174.972 0.2 1 440 41 41 ASN CA C 52.349 0.042 1 441 41 41 ASN CB C 38.725 0.2 1 442 41 41 ASN N N 122.790 0.2 1 443 41 41 ASN ND2 N 113.517 0.005 1 444 42 42 THR H H 8.181 0.02 1 445 42 42 THR HA H 4.079 0.02 1 446 42 42 THR HB H 4.296 0.02 1 447 42 42 THR HG2 H 1.296 0.02 1 448 42 42 THR C C 174.383 0.2 1 449 42 42 THR CA C 63.909 0.2 1 450 42 42 THR CB C 68.85 0.2 1 451 42 42 THR N N 117.110 0.2 1 452 43 43 ASN H H 8.394 0.02 1 453 43 43 ASN HA H 4.815 0.02 1 454 43 43 ASN HB2 H 3.466 0.004 2 455 43 43 ASN HB3 H 3.143 0.02 2 456 43 43 ASN HD21 H 7.690 0.02 2 457 43 43 ASN HD22 H 7.090 0.02 2 458 43 43 ASN C C 172.448 0.2 1 459 43 43 ASN CA C 54.097 0.2 1 460 43 43 ASN CB C 38.450 0.2 1 461 43 43 ASN N N 117.421 0.2 1 462 43 43 ASN ND2 N 114.774 0.007 1 463 44 44 GLN H H 7.562 0.02 1 464 44 44 GLN HA H 5.051 0.02 1 465 44 44 GLN HB2 H 1.686 0.02 2 466 44 44 GLN HB3 H 1.903 0.003 2 467 44 44 GLN HE21 H 7.276 0.02 2 468 44 44 GLN HE22 H 6.668 0.02 2 469 44 44 GLN HG2 H 1.999 0.02 2 470 44 44 GLN HG3 H 1.999 0.02 2 471 44 44 GLN C C 173.825 0.2 1 472 44 44 GLN CA C 54.513 0.009 1 473 44 44 GLN CB C 31.580 0.2 1 474 44 44 GLN CG C 34.871 0.2 1 475 44 44 GLN N N 121.831 0.2 1 476 44 44 GLN NE2 N 112.810 0.005 1 477 45 45 PHE H H 8.432 0.02 1 478 45 45 PHE HA H 4.901 0.003 1 479 45 45 PHE HB2 H 1.769 0.02 2 480 45 45 PHE HB3 H 2.284 0.02 2 481 45 45 PHE HD1 H 6.699 0.02 1 482 45 45 PHE HD2 H 6.699 0.02 1 483 45 45 PHE C C 173.851 0.2 1 484 45 45 PHE CA C 56.114 0.2 1 485 45 45 PHE CB C 44.473 0.2 1 486 45 45 PHE CD1 C 132.127 0.2 1 487 45 45 PHE N N 123.061 0.2 1 488 46 46 THR H H 8.881 0.02 1 489 46 46 THR HA H 5.186 0.02 1 490 46 46 THR HB H 3.897 0.02 1 491 46 46 THR HG2 H 1.116 0.02 1 492 46 46 THR C C 174.024 0.2 1 493 46 46 THR CA C 61.982 0.2 1 494 46 46 THR CB C 70.681 0.2 1 495 46 46 THR CG2 C 21.522 0.2 1 496 46 46 THR N N 115.775 0.2 1 497 47 47 PHE H H 9.417 0.02 1 498 47 47 PHE HA H 4.946 0.001 1 499 47 47 PHE HB2 H 2.792 0.02 2 500 47 47 PHE HB3 H 2.697 0.02 2 501 47 47 PHE HD1 H 5.870 0.02 1 502 47 47 PHE HD2 H 5.870 0.02 1 503 47 47 PHE HE1 H 6.142 0.02 1 504 47 47 PHE HE2 H 6.142 0.02 1 505 47 47 PHE C C 174.315 0.2 1 506 47 47 PHE CA C 56.094 0.2 1 507 47 47 PHE CB C 42.819 0.2 1 508 47 47 PHE CE1 C 130.298 0.2 1 509 47 47 PHE N N 130.567 0.2 1 510 48 48 ALA H H 7.380 0.02 1 511 48 48 ALA HA H 4.695 0.02 1 512 48 48 ALA HB H 0.919 0.02 1 513 48 48 ALA C C 172.673 0.2 1 514 48 48 ALA CA C 51.187 0.2 1 515 48 48 ALA CB C 21.220 0.2 1 516 48 48 ALA N N 129.271 0.2 1 517 49 49 GLU H H 6.864 0.02 1 518 49 49 GLU HA H 5.009 0.003 1 519 49 49 GLU HB2 H 1.889 0.02 2 520 49 49 GLU HB3 H 1.561 0.02 2 521 49 49 GLU HG2 H 2.789 0.02 2 522 49 49 GLU HG3 H 2.573 0.006 2 523 49 49 GLU C C 176.702 0.2 1 524 49 49 GLU CA C 53.744 0.2 1 525 49 49 GLU CB C 31.003 0.2 1 526 49 49 GLU CG C 36.926 0.2 1 527 49 49 GLU N N 118.058 0.2 1 528 50 50 TYR H H 9.620 0.02 1 529 50 50 TYR HA H 5.238 0.001 1 530 50 50 TYR HB2 H 2.822 0.001 2 531 50 50 TYR HB3 H 3.427 0.02 2 532 50 50 TYR HD1 H 6.500 0.02 1 533 50 50 TYR HD2 H 6.500 0.02 1 534 50 50 TYR HE1 H 6.509 0.02 1 535 50 50 TYR HE2 H 6.509 0.02 1 536 50 50 TYR C C 176.292 0.2 1 537 50 50 TYR CA C 57.787 0.2 1 538 50 50 TYR CB C 42.940 0.2 1 539 50 50 TYR CE1 C 119.702 0.2 1 540 50 50 TYR N N 126.839 0.2 1 541 51 51 THR H H 9.005 0.02 1 542 51 51 THR HA H 4.337 0.02 1 543 51 51 THR HB H 4.476 0.02 1 544 51 51 THR HG2 H 1.296 0.02 1 545 51 51 THR C C 175.677 0.2 1 546 51 51 THR CA C 63.611 0.014 1 547 51 51 THR CB C 69.803 0.2 1 548 51 51 THR CG2 C 23.027 0.2 1 549 51 51 THR N N 109.915 0.2 1 550 52 52 THR H H 7.722 0.02 1 551 52 52 THR HA H 4.278 0.02 1 552 52 52 THR HB H 4.286 0.02 1 553 52 52 THR HG2 H 1.223 0.02 1 554 52 52 THR C C 173.274 0.2 1 555 52 52 THR CA C 58.830 0.2 1 556 52 52 THR CB C 75.266 0.2 1 557 52 52 THR CG2 C 20.529 0.2 1 558 52 52 THR N N 110.055 0.2 1 559 53 53 ASN H H 7.803 0.02 1 560 53 53 ASN HA H 3.698 0.02 1 561 53 53 ASN HB2 H 3.088 0.02 2 562 53 53 ASN HB3 H 2.438 0.001 2 563 53 53 ASN HD21 H 7.473 0.02 2 564 53 53 ASN HD22 H 6.672 0.02 2 565 53 53 ASN C C 175.393 0.2 1 566 53 53 ASN CA C 53.598 0.2 1 567 53 53 ASN CB C 37.111 0.2 1 568 53 53 ASN N N 116.031 0.2 1 569 53 53 ASN ND2 N 110.609 0.007 1 570 54 54 GLN H H 7.255 0.02 1 571 54 54 GLN HA H 4.270 0.02 1 572 54 54 GLN HB2 H 2.154 0.002 2 573 54 54 GLN HB3 H 1.617 0.02 2 574 54 54 GLN HE21 H 7.299 0.02 2 575 54 54 GLN HE22 H 6.774 0.02 2 576 54 54 GLN HG2 H 2.279 0.02 2 577 54 54 GLN HG3 H 2.279 0.02 2 578 54 54 GLN C C 177.394 0.2 1 579 54 54 GLN CA C 54.904 0.2 1 580 54 54 GLN CB C 30.499 0.035 1 581 54 54 GLN CG C 33.942 0.2 1 582 54 54 GLN N N 116.046 0.2 1 583 54 54 GLN NE2 N 114.049 0.005 1 584 55 55 CYS H H 8.254 0.02 1 585 55 55 CYS HA H 3.603 0.02 1 586 55 55 CYS HB2 H 2.628 0.003 2 587 55 55 CYS HB3 H 0.901 0.002 2 588 55 55 CYS C C 172.700 0.2 1 589 55 55 CYS CA C 60.691 0.2 1 590 55 55 CYS CB C 31.019 0.021 1 591 55 55 CYS N N 114.641 0.2 1 592 56 56 THR H H 7.269 0.02 1 593 56 56 THR HA H 4.278 0.02 1 594 56 56 THR HB H 4.174 0.02 1 595 56 56 THR HG2 H 1.057 0.02 1 596 56 56 THR C C 177.086 0.2 1 597 56 56 THR CA C 61.545 0.2 1 598 56 56 THR CB C 69.086 0.2 1 599 56 56 THR CG2 C 23.160 0.2 1 600 56 56 THR N N 105.353 0.2 1 601 57 57 VAL H H 8.484 0.02 1 602 57 57 VAL HA H 4.344 0.02 1 603 57 57 VAL HB H 2.097 0.02 1 604 57 57 VAL HG1 H 1.068 0.02 2 605 57 57 VAL HG2 H 0.943 0.02 2 606 57 57 VAL C C 175.395 0.2 1 607 57 57 VAL CA C 61.886 0.2 1 608 57 57 VAL CB C 34.740 0.2 1 609 57 57 VAL CG1 C 20.704 0.2 1 610 57 57 VAL CG2 C 20.996 0.2 1 611 57 57 VAL N N 125.228 0.2 1 612 58 58 GLN H H 8.816 0.02 1 613 58 58 GLN HA H 4.159 0.02 1 614 58 58 GLN HB2 H 2.432 0.02 2 615 58 58 GLN HB3 H 1.770 0.02 2 616 58 58 GLN HE21 H 7.023 0.02 2 617 58 58 GLN HE22 H 6.725 0.02 2 618 58 58 GLN HG2 H 2.274 0.02 2 619 58 58 GLN HG3 H 1.298 0.02 2 620 58 58 GLN C C 177.041 0.2 1 621 58 58 GLN CA C 57.447 0.2 1 622 58 58 GLN CB C 29.450 0.050 1 623 58 58 GLN CG C 36.071 0.2 1 624 58 58 GLN N N 127.943 0.2 1 625 58 58 GLN NE2 N 110.831 0.002 1 626 59 59 VAL H H 7.215 0.02 1 627 59 59 VAL HA H 4.016 0.001 1 628 59 59 VAL HB H 2.242 0.02 1 629 59 59 VAL HG1 H 0.902 0.004 2 630 59 59 VAL HG2 H 0.886 0.02 2 631 59 59 VAL C C 173.565 0.2 1 632 59 59 VAL CA C 62.080 0.2 1 633 59 59 VAL CB C 32.179 0.2 1 634 59 59 VAL CG1 C 18.380 0.2 1 635 59 59 VAL CG2 C 22.785 0.029 1 636 59 59 VAL N N 113.768 0.2 1 637 60 60 THR H H 7.916 0.02 1 638 60 60 THR HA H 4.438 0.02 1 639 60 60 THR HB H 3.898 0.02 1 640 60 60 THR HG2 H 1.193 0.02 1 641 60 60 THR CA C 59.116 0.013 1 642 60 60 THR CB C 71.634 0.2 1 643 60 60 THR CG2 C 20.594 0.2 1 644 60 60 THR N N 114.859 0.2 1 645 61 61 PRO HA H 4.689 0.02 1 646 61 61 PRO HB2 H 2.476 0.02 2 647 61 61 PRO HB3 H 2.078 0.02 2 648 61 61 PRO HD2 H 3.650 0.001 2 649 61 61 PRO HD3 H 3.566 0.02 2 650 61 61 PRO HG2 H 1.956 0.02 2 651 61 61 PRO HG3 H 1.956 0.02 2 652 61 61 PRO C C 175.265 0.2 1 653 61 61 PRO CA C 62.938 0.013 1 654 61 61 PRO CB C 34.183 0.2 1 655 61 61 PRO CD C 50.154 0.2 1 656 61 61 PRO CG C 25.566 0.2 1 657 61 61 PRO N N 141.36 0.2 1 658 62 62 ALA H H 8.339 0.02 1 659 62 62 ALA HA H 4.272 0.003 1 660 62 62 ALA HB H 1.365 0.004 1 661 62 62 ALA C C 178.386 0.2 1 662 62 62 ALA CA C 53.152 0.2 1 663 62 62 ALA CB C 19.227 0.2 1 664 62 62 ALA N N 124.445 0.2 1 665 63 63 VAL H H 9.028 0.02 1 666 63 63 VAL HA H 4.214 0.02 1 667 63 63 VAL HB H 2.132 0.02 1 668 63 63 VAL HG1 H 1.122 0.02 2 669 63 63 VAL HG2 H 1.066 0.02 2 670 63 63 VAL C C 173.024 0.2 1 671 63 63 VAL CA C 61.771 0.2 1 672 63 63 VAL CB C 33.203 0.2 1 673 63 63 VAL CG1 C 21.872 0.2 1 674 63 63 VAL CG2 C 20.470 0.2 1 675 63 63 VAL N N 126.714 0.2 1 676 64 64 THR H H 8.186 0.02 1 677 64 64 THR HA H 5.557 0.02 1 678 64 64 THR HB H 4.085 0.02 1 679 64 64 THR HG2 H 1.138 0.02 1 680 64 64 THR CA C 58.209 0.2 1 681 64 64 THR CB C 70.573 0.2 1 682 64 64 THR CG2 C 19.010 0.2 1 683 64 64 THR N N 117.331 0.2 1 684 65 65 ASN H H 8.781 0.02 1 685 65 65 ASN HA H 5.022 0.02 1 686 65 65 ASN HB2 H 3.151 0.02 2 687 65 65 ASN HB3 H 2.538 0.02 2 688 65 65 ASN HD21 H 7.295 0.02 2 689 65 65 ASN HD22 H 6.733 0.02 2 690 65 65 ASN C C 173.139 0.576 1 691 65 65 ASN CA C 54.310 0.2 1 692 65 65 ASN CB C 44.345 0.2 1 693 65 65 ASN N N 124.797 0.2 1 694 65 65 ASN ND2 N 110.545 0.007 1 695 66 66 THR H H 8.770 0.02 1 696 66 66 THR HA H 5.601 0.02 1 697 66 66 THR HB H 3.925 0.02 1 698 66 66 THR HG2 H 1.108 0.001 1 699 66 66 THR C C 172.704 0.2 1 700 66 66 THR CA C 61.989 0.2 1 701 66 66 THR CB C 70.541 0.2 1 702 66 66 THR CG2 C 21.285 0.109 1 703 66 66 THR N N 124.461 0.2 1 704 67 67 PHE H H 9.000 0.02 1 705 67 67 PHE HA H 5.143 0.02 1 706 67 67 PHE HB2 H 3.139 0.02 2 707 67 67 PHE HB3 H 2.905 0.002 2 708 67 67 PHE HD1 H 6.474 0.038 1 709 67 67 PHE HD2 H 6.474 0.038 1 710 67 67 PHE HE1 H 6.889 0.02 1 711 67 67 PHE HE2 H 6.889 0.02 1 712 67 67 PHE C C 172.025 0.2 1 713 67 67 PHE CA C 55.526 0.2 1 714 67 67 PHE CB C 41.424 0.2 1 715 67 67 PHE CD1 C 131.944 0.2 1 716 67 67 PHE CE1 C 130.046 0.2 1 717 67 67 PHE CZ C 128.083 0.2 1 718 67 67 PHE N N 125.484 0.2 1 719 68 68 THR H H 8.524 0.02 1 720 68 68 THR HA H 4.884 0.02 1 721 68 68 THR HB H 3.934 0.02 1 722 68 68 THR HG2 H 1.118 0.001 1 723 68 68 THR C C 174.896 0.2 1 724 68 68 THR CA C 60.699 0.024 1 725 68 68 THR CB C 70.629 0.2 1 726 68 68 THR CG2 C 21.593 0.2 1 727 68 68 THR N N 114.556 0.2 1 728 69 69 CYS H H 8.914 0.02 1 729 69 69 CYS HA H 4.646 0.02 1 730 69 69 CYS HB2 H 2.440 0.02 2 731 69 69 CYS HB3 H 1.511 0.02 2 732 69 69 CYS CA C 54.387 0.024 1 733 69 69 CYS CB C 41.825 0.2 1 734 69 69 CYS N N 125.454 0.2 1 735 70 70 ALA H H 9.109 0.02 1 736 70 70 ALA HA H 4.703 0.001 1 737 70 70 ALA HB H 1.491 0.02 1 738 70 70 ALA CA C 51.732 0.2 1 739 70 70 ALA CB C 22.082 0.2 1 740 70 70 ALA N N 125.263 0.2 1 741 71 71 ASP H H 8.116 0.02 1 742 71 71 ASP HA H 4.724 0.02 1 743 71 71 ASP HB2 H 3.246 0.02 2 744 71 71 ASP HB3 H 3.165 0.006 2 745 71 71 ASP C C 175.607 0.2 1 746 71 71 ASP CA C 53.271 0.2 1 747 71 71 ASP CB C 41.644 0.2 1 748 71 71 ASP N N 116.387 0.2 1 749 72 72 GLN H H 8.711 0.02 1 750 72 72 GLN HA H 6.030 0.02 1 751 72 72 GLN HB2 H 2.780 0.02 2 752 72 72 GLN HB3 H 1.923 0.02 2 753 72 72 GLN HE21 H 7.744 0.02 2 754 72 72 GLN HE22 H 7.021 0.02 2 755 72 72 GLN HG2 H 2.516 0.002 2 756 72 72 GLN HG3 H 2.200 0.02 2 757 72 72 GLN C C 175.773 0.2 1 758 72 72 GLN CA C 54.826 0.2 1 759 72 72 GLN CB C 31.361 0.003 1 760 72 72 GLN CG C 35.772 0.2 1 761 72 72 GLN N N 115.163 0.2 1 762 72 72 GLN NE2 N 114.840 0.003 1 763 73 73 THR H H 8.218 0.02 1 764 73 73 THR HA H 4.506 0.02 1 765 73 73 THR HB H 4.102 0.02 1 766 73 73 THR HG2 H 1.110 0.02 1 767 73 73 THR C C 175.446 0.2 1 768 73 73 THR CA C 62.027 0.2 1 769 73 73 THR CB C 70.553 0.2 1 770 73 73 THR CG2 C 21.522 0.2 1 771 73 73 THR N N 107.918 0.2 1 772 74 74 SER H H 9.838 0.02 1 773 74 74 SER HA H 4.317 0.003 1 774 74 74 SER HB2 H 3.901 0.02 2 775 74 74 SER HB3 H 3.572 0.002 2 776 74 74 SER C C 173.178 0.2 1 777 74 74 SER CA C 59.904 0.030 1 778 74 74 SER CB C 61.937 0.2 1 779 74 74 SER N N 123.377 0.2 1 780 75 75 SER H H 8.619 0.02 1 781 75 75 SER HA H 4.464 0.02 1 782 75 75 SER HB2 H 3.623 0.001 2 783 75 75 SER HB3 H 3.623 0.001 2 784 75 75 SER C C 174.293 0.2 1 785 75 75 SER CA C 57.485 0.2 1 786 75 75 SER CB C 63.367 0.2 1 787 75 75 SER N N 118.796 0.2 1 788 76 76 HIS H H 8.981 0.02 1 789 76 76 HIS HA H 4.419 0.02 1 790 76 76 HIS HB2 H 2.394 0.02 2 791 76 76 HIS HB3 H 2.442 0.002 2 792 76 76 HIS HD2 H 7.279 0.02 1 793 76 76 HIS HE1 H 8.277 0.02 1 794 76 76 HIS C C 174.076 0.2 1 795 76 76 HIS CA C 54.343 0.2 1 796 76 76 HIS CB C 29.002 0.2 1 797 76 76 HIS CD2 C 120.439 0.2 1 798 76 76 HIS CE1 C 137.498 0.2 1 799 76 76 HIS N N 126.102 0.2 1 800 77 77 ALA H H 8.797 0.02 1 801 77 77 ALA HA H 4.307 0.02 1 802 77 77 ALA HB H 1.399 0.02 1 803 77 77 ALA C C 177.823 0.2 1 804 77 77 ALA CA C 52.524 0.2 1 805 77 77 ALA CB C 17.706 0.2 1 806 77 77 ALA N N 129.207 0.2 1 807 78 78 LEU H H 7.708 0.02 1 808 78 78 LEU HA H 4.060 0.02 1 809 78 78 LEU HB2 H 0.831 0.001 2 810 78 78 LEU HB3 H 0.807 0.001 2 811 78 78 LEU HD1 H -0.047 0.02 2 812 78 78 LEU HD2 H -0.334 0.02 2 813 78 78 LEU HG H 1.243 0.02 1 814 78 78 LEU C C 175.043 0.2 1 815 78 78 LEU CA C 55.067 0.2 1 816 78 78 LEU CB C 41.582 0.2 1 817 78 78 LEU CD1 C 23.528 0.2 1 818 78 78 LEU CD2 C 24.376 0.2 1 819 78 78 LEU CG C 25.116 0.2 1 820 78 78 LEU N N 127.080 0.2 1 821 79 79 GLY H H 7.442 0.02 1 822 79 79 GLY HA2 H 3.653 0.001 2 823 79 79 GLY HA3 H 4.511 0.001 2 824 79 79 GLY CA C 43.548 0.043 1 825 79 79 GLY N N 106.006 0.2 1 826 80 80 SER H H 8.808 0.02 1 827 80 80 SER HA H 3.968 0.02 1 828 80 80 SER HB2 H 4.180 0.002 2 829 80 80 SER HB3 H 3.990 0.02 2 830 80 80 SER C C 175.362 0.2 1 831 80 80 SER CA C 58.679 0.2 1 832 80 80 SER CB C 62.561 0.2 1 833 80 80 SER N N 116.237 0.2 1 834 81 81 ASP H H 8.039 0.02 1 835 81 81 ASP HA H 4.659 0.02 1 836 81 81 ASP HB2 H 2.211 0.02 2 837 81 81 ASP HB3 H 3.008 0.02 2 838 81 81 ASP C C 175.664 0.2 1 839 81 81 ASP CA C 55.252 0.2 1 840 81 81 ASP CB C 41.895 0.2 1 841 81 81 ASP N N 119.478 0.2 1 842 82 82 TRP H H 8.253 0.02 1 843 82 82 TRP HA H 5.375 0.02 1 844 82 82 TRP HB2 H 3.192 0.02 2 845 82 82 TRP HB3 H 2.545 0.02 2 846 82 82 TRP HD1 H 7.236 0.02 1 847 82 82 TRP HE1 H 10.331 0.02 1 848 82 82 TRP HE3 H 7.288 0.02 1 849 82 82 TRP HH2 H 7.113 0.02 1 850 82 82 TRP HZ2 H 7.064 0.02 1 851 82 82 TRP HZ3 H 6.799 0.02 1 852 82 82 TRP C C 177.812 0.2 1 853 82 82 TRP CA C 56.757 0.2 1 854 82 82 TRP CB C 33.220 0.2 1 855 82 82 TRP CD1 C 127.964 0.2 1 856 82 82 TRP CE3 C 119.755 0.2 1 857 82 82 TRP CH2 C 124.382 0.2 1 858 82 82 TRP CZ2 C 114.043 0.2 1 859 82 82 TRP CZ3 C 121.391 0.2 1 860 82 82 TRP N N 122.368 0.2 1 861 82 82 TRP NE1 N 128.886 0.2 1 862 83 83 SER H H 9.259 0.02 1 863 83 83 SER HA H 5.161 0.02 1 864 83 83 SER HB2 H 3.820 0.02 2 865 83 83 SER HB3 H 3.630 0.02 2 866 83 83 SER C C 172.710 0.2 1 867 83 83 SER CA C 57.846 0.2 1 868 83 83 SER CB C 66.085 0.2 1 869 83 83 SER N N 117.832 0.2 1 870 84 84 GLY H H 8.319 0.02 1 871 84 84 GLY HA2 H 3.554 0.02 2 872 84 84 GLY HA3 H 5.413 0.02 2 873 84 84 GLY C C 171.557 0.2 1 874 84 84 GLY CA C 44.597 0.2 1 875 84 84 GLY N N 106.829 0.2 1 876 85 85 VAL H H 8.095 0.02 1 877 85 85 VAL HA H 4.507 0.001 1 878 85 85 VAL HB H 1.730 0.02 1 879 85 85 VAL HG1 H 0.790 0.02 2 880 85 85 VAL HG2 H 0.834 0.02 2 881 85 85 VAL C C 176.548 0.2 1 882 85 85 VAL CA C 60.982 0.2 1 883 85 85 VAL CB C 35.436 0.2 1 884 85 85 VAL CG1 C 21.166 0.2 1 885 85 85 VAL CG2 C 20.341 0.2 1 886 85 85 VAL N N 123.297 0.2 1 887 86 86 CYS H H 9.147 0.02 1 888 86 86 CYS HA H 4.240 0.02 1 889 86 86 CYS HB2 H 4.261 0.003 2 890 86 86 CYS HB3 H 2.545 0.02 2 891 86 86 CYS C C 172.934 0.2 1 892 86 86 CYS CA C 58.679 0.2 1 893 86 86 CYS CB C 47.496 0.2 1 894 86 86 CYS N N 126.137 0.2 1 895 87 87 LYS H H 7.853 0.02 1 896 87 87 LYS HA H 4.886 0.02 1 897 87 87 LYS HB2 H 0.679 0.02 2 898 87 87 LYS HB3 H -0.407 0.02 2 899 87 87 LYS HD2 H 2.094 0.02 2 900 87 87 LYS HD3 H 1.479 0.02 2 901 87 87 LYS HE2 H 2.946 0.02 2 902 87 87 LYS HE3 H 2.727 0.002 2 903 87 87 LYS HG2 H 1.050 0.001 2 904 87 87 LYS HG3 H 0.898 0.02 2 905 87 87 LYS C C 175.542 0.2 1 906 87 87 LYS CA C 53.235 0.2 1 907 87 87 LYS CB C 34.990 0.2 1 908 87 87 LYS CD C 28.548 0.2 1 909 87 87 LYS CE C 43.056 0.2 1 910 87 87 LYS CG C 23.527 0.2 1 911 87 87 LYS N N 116.297 0.2 1 912 88 88 ILE H H 7.588 0.02 1 913 88 88 ILE HA H 4.187 0.02 1 914 88 88 ILE HB H 1.386 0.02 1 915 88 88 ILE HD1 H 0.408 0.02 1 916 88 88 ILE HG12 H 1.074 0.02 2 917 88 88 ILE HG13 H 0.202 0.001 2 918 88 88 ILE HG2 H 0.784 0.02 1 919 88 88 ILE C C 176.758 0.2 1 920 88 88 ILE CA C 59.684 0.2 1 921 88 88 ILE CB C 41.323 0.013 1 922 88 88 ILE CD1 C 13.313 0.2 1 923 88 88 ILE CG1 C 29.118 0.2 1 924 88 88 ILE CG2 C 17.023 0.2 1 925 88 88 ILE N N 121.882 0.2 1 926 89 89 THR H H 10.288 0.02 1 927 89 89 THR HA H 4.192 0.02 1 928 89 89 THR HB H 4.113 0.005 1 929 89 89 THR HG2 H 1.257 0.02 1 930 89 89 THR C C 174.185 0.2 1 931 89 89 THR CA C 65.170 0.036 1 932 89 89 THR CB C 68.236 0.018 1 933 89 89 THR CG2 C 21.824 0.2 1 934 89 89 THR N N 130.211 0.2 1 935 90 90 ALA H H 8.650 0.02 1 936 90 90 ALA HA H 4.535 0.02 1 937 90 90 ALA HB H 1.443 0.02 1 938 90 90 ALA C C 175.949 0.2 1 939 90 90 ALA CA C 52.089 0.2 1 940 90 90 ALA CB C 19.308 0.2 1 941 90 90 ALA N N 131.842 0.2 1 942 91 91 THR H H 8.398 0.02 1 943 91 91 THR HA H 4.696 0.02 1 944 91 91 THR HB H 4.317 0.02 1 945 91 91 THR HG2 H 1.373 0.02 1 946 91 91 THR CA C 58.284 0.2 1 947 91 91 THR CB C 77.6 0.2 1 948 91 91 THR N N 114.506 0.2 1 949 92 92 PRO HA H 4.488 0.02 1 950 92 92 PRO HB2 H 2.298 0.008 2 951 92 92 PRO HB3 H 2.019 0.001 2 952 92 92 PRO HD2 H 3.688 0.02 2 953 92 92 PRO HD3 H 3.696 0.02 2 954 92 92 PRO HG2 H 2.029 0.02 2 955 92 92 PRO HG3 H 2.029 0.02 2 956 92 92 PRO C C 175.980 0.2 1 957 92 92 PRO CA C 62.577 0.2 1 958 92 92 PRO CB C 32.247 0.102 1 959 92 92 PRO CD C 50.455 0.2 1 960 92 92 PRO CG C 27.078 0.106 1 961 92 92 PRO N N 137.53 0.2 1 962 93 93 ALA H H 8.287 0.027 1 963 93 93 ALA HA H 4.452 0.003 1 964 93 93 ALA HB H 1.411 0.02 1 965 93 93 ALA CA C 50.266 0.037 1 966 93 93 ALA CB C 17.609 0.2 1 967 93 93 ALA N N 125.369 0.216 1 968 94 94 PRO HA H 4.701 0.02 1 969 94 94 PRO HB2 H 2.446 0.02 2 970 94 94 PRO HB3 H 2.066 0.02 2 971 94 94 PRO HD2 H 3.971 0.02 2 972 94 94 PRO HD3 H 3.776 0.02 2 973 94 94 PRO HG2 H 2.191 0.02 2 974 94 94 PRO HG3 H 2.181 0.02 2 975 94 94 PRO CA C 62.752 0.2 1 976 94 94 PRO CB C 32.232 0.2 1 977 94 94 PRO CD C 50.712 0.2 1 978 94 94 PRO CG C 27.262 0.2 1 979 94 94 PRO N N 136.87 0.2 1 980 95 95 THR H H 8.507 0.02 1 981 95 95 THR HA H 4.411 0.02 1 982 95 95 THR HB H 4.666 0.02 1 983 95 95 THR HG2 H 1.33 0.02 1 984 95 95 THR CA C 60.162 0.2 1 985 95 95 THR CB C 78.222 0.2 1 986 95 95 THR N N 115.053 0.2 1 987 96 96 VAL H H 8.183 0.02 1 988 96 96 VAL HA H 4.561 0.02 1 989 96 96 VAL HB H 2.241 0.02 1 990 96 96 VAL HG1 H 1.116 0.02 2 991 96 96 VAL HG2 H 1.116 0.02 2 992 96 96 VAL CA C 61.562 0.070 1 993 96 96 VAL CB C 33.628 0.074 1 994 96 96 VAL CG1 C 21.382 0.2 1 995 96 96 VAL CG2 C 20.752 0.2 1 996 96 96 VAL N N 121.364 0.2 1 997 97 97 THR H H 8.426 0.02 1 998 97 97 THR CA C 58.552 0.2 1 999 97 97 THR CB C 76.542 0.2 1 1000 97 97 THR N N 117.597 0.2 1 1001 98 98 PRO HA H 4.961 0.02 1 1002 98 98 PRO HB2 H 2.641 0.02 2 1003 98 98 PRO HB3 H 2.046 0.02 2 1004 98 98 PRO HD2 H 3.776 0.02 2 1005 98 98 PRO HD3 H 3.776 0.02 2 1006 98 98 PRO HG2 H 2.311 0.02 2 1007 98 98 PRO HG3 H 2.301 0.02 2 1008 98 98 PRO CA C 62.122 0.2 1 1009 98 98 PRO CB C 29.730 5.128 1 1010 98 98 PRO CD C 50.502 0.2 1 1011 98 98 PRO N N 134.82 0.2 1 1012 99 99 THR H H 8.666 0.02 1 1013 99 99 THR HA H 4.546 0.02 1 1014 99 99 THR HB H 4.666 0.02 1 1015 99 99 THR CA C 60.302 0.2 1 1016 99 99 THR CB C 77.102 0.2 1 1017 99 99 THR N N 113.377 0.2 1 1018 100 100 VAL H H 8.158 0.02 1 1019 100 100 VAL HA H 4.511 0.02 1 1020 100 100 VAL HB H 2.201 0.02 1 1021 100 100 VAL HG1 H 1.621 0.02 2 1022 100 100 VAL HG2 H 1.086 0.02 2 1023 100 100 VAL CA C 61.142 0.140 1 1024 100 100 VAL CB C 33.772 0.140 1 1025 100 100 VAL CG1 C 21.172 0.2 1 1026 100 100 VAL CG2 C 20.472 0.2 1 1027 100 100 VAL N N 119.860 0.2 1 1028 101 101 THR H H 8.456 0.02 1 1029 101 101 THR CA C 58.482 0.2 1 1030 101 101 THR CB C 76.332 0.2 1 1031 101 101 THR N N 118.013 0.2 1 1032 102 102 PRO HA H 4.756 0.02 1 1033 102 102 PRO HB2 H 2.471 0.02 2 1034 102 102 PRO HB3 H 2.141 0.02 2 1035 102 102 PRO HD2 H 3.956 0.02 2 1036 102 102 PRO HD3 H 3.826 0.02 2 1037 102 102 PRO HG2 H 2.191 0.02 2 1038 102 102 PRO HG3 H 2.191 0.02 2 1039 102 102 PRO CB C 32.442 0.2 1 1040 102 102 PRO CD C 50.852 0.2 1 1041 102 102 PRO CG C 27.052 0.2 1 1042 102 102 PRO N N 136.57 0.2 1 1043 103 103 THR H H 8.273 0.02 1 1044 103 103 THR HA H 4.396 0.02 1 1045 103 103 THR HB H 4.551 0.02 1 1046 103 103 THR HG2 H 1.33 0.02 1 1047 103 103 THR CA C 60.372 0.2 1 1048 103 103 THR CB C 77.732 0.2 1 1049 103 103 THR N N 112.704 0.2 1 1050 104 104 VAL H H 8.157 0.02 1 1051 104 104 VAL HA H 4.471 0.02 1 1052 104 104 VAL HB H 2.186 0.02 1 1053 104 104 VAL HG1 H 1.076 0.02 2 1054 104 104 VAL HG2 H 1.076 0.02 2 1055 104 104 VAL CA C 61.821 0.119 1 1056 104 104 VAL CB C 33.772 0.070 1 1057 104 104 VAL CG1 C 21.172 0.2 1 1058 104 104 VAL CG2 C 20.822 0.2 1 1059 104 104 VAL N N 121.058 0.2 1 1060 105 105 THR H H 8.203 0.02 1 1061 105 105 THR CA C 57.572 0.2 1 1062 105 105 THR CB C 77.662 0.2 1 1063 105 105 THR N N 114.897 0.2 1 1064 106 106 PRO HA H 4.766 0.02 1 1065 106 106 PRO HB2 H 2.476 0.02 2 1066 106 106 PRO HB3 H 2.146 0.02 2 1067 106 106 PRO HD2 H 3.946 0.02 2 1068 106 106 PRO HD3 H 3.841 0.02 2 1069 106 106 PRO HG2 H 2.181 0.02 2 1070 106 106 PRO HG3 H 2.181 0.02 2 1071 106 106 PRO CA C 62.542 0.2 1 1072 106 106 PRO CB C 32.380 0.2 1 1073 106 106 PRO CD C 50.712 0.2 1 1074 106 106 PRO CG C 26.982 0.2 1 1075 106 106 PRO N N 136.56 0.2 1 1076 107 107 THR H H 8.264 0.02 1 1077 107 107 THR HA H 4.396 0.02 1 1078 107 107 THR HB H 4.566 0.02 1 1079 107 107 THR HG2 H 1.33 0.02 1 1080 107 107 THR C C 176.7 0.2 1 1081 107 107 THR CB C 77.942 0.2 1 1082 107 107 THR N N 112.313 0.2 1 1083 108 108 VAL H H 8.156 0.02 1 1084 108 108 VAL HA H 4.501 0.02 1 1085 108 108 VAL HB H 2.211 0.02 1 1086 108 108 VAL HG1 H 1.111 0.02 2 1087 108 108 VAL HG2 H 1.111 0.02 2 1088 108 108 VAL CA C 61.352 0.2 1 1089 108 108 VAL CB C 33.632 0.2 1 1090 108 108 VAL CG1 C 21.172 0.2 1 1091 108 108 VAL CG2 C 20.612 0.2 1 1092 108 108 VAL N N 121.220 0.2 1 1093 109 109 THR H H 8.409 0.02 1 1094 109 109 THR CA C 58.272 0.2 1 1095 109 109 THR CB C 76.542 0.2 1 1096 109 109 THR N N 117.687 0.2 1 1097 110 110 PRO HA H 4.751 0.02 1 1098 110 110 PRO HB2 H 2.451 0.02 2 1099 110 110 PRO HB3 H 2.101 0.02 2 1100 110 110 PRO HD2 H 3.941 0.02 2 1101 110 110 PRO HD3 H 3.826 0.02 2 1102 110 110 PRO HG2 H 2.171 0.02 2 1103 110 110 PRO HG3 H 2.171 0.02 2 1104 110 110 PRO CA C 62.491 0.2 1 1105 110 110 PRO CB C 29.753 2.631 1 1106 110 110 PRO CD C 50.852 0.2 1 1107 110 110 PRO N N 136.27 0.2 1 1108 111 111 THR H H 8.295 0.003 1 1109 111 111 THR CA C 58.972 0.2 1 1110 111 111 THR CB C 76.612 0.2 1 1111 111 111 THR N N 114.276 0.167 1 1112 112 112 PRO HA H 4.746 0.02 1 1113 112 112 PRO HB2 H 2.481 0.02 2 1114 112 112 PRO HB3 H 2.151 0.02 2 1115 112 112 PRO HD2 H 3.971 0.02 2 1116 112 112 PRO HD3 H 3.836 0.02 2 1117 112 112 PRO HG2 H 2.186 0.02 2 1118 112 112 PRO HG3 H 2.186 0.02 2 1119 112 112 PRO CA C 62.822 0.2 1 1120 112 112 PRO CB C 32.442 0.2 1 1121 112 112 PRO CD C 50.782 0.2 1 1122 112 112 PRO CG C 27.192 0.2 1 1123 112 112 PRO N N 137.98 0.2 1 1124 113 113 THR H H 8.345 0.02 1 1125 113 113 THR HA H 4.726 0.290 1 1126 113 113 THR HB H 4.571 0.02 1 1127 113 113 THR HG2 H 1.33 0.02 1 1128 113 113 THR CA C 60.022 0.2 1 1129 113 113 THR CB C 78.397 0.035 1 1130 113 113 THR N N 111.967 0.2 1 1131 114 114 ASN H H 8.488 0.02 1 1132 114 114 ASN HA H 5.006 0.02 1 1133 114 114 ASN HB2 H 2.951 0.02 2 1134 114 114 ASN HB3 H 2.906 0.02 2 1135 114 114 ASN HD21 H 7.704 0.02 2 1136 114 114 ASN HD22 H 7.086 0.02 2 1137 114 114 ASN CA C 52.742 0.2 1 1138 114 114 ASN CB C 39.770 0.2 1 1139 114 114 ASN N N 120.522 0.2 1 1140 114 114 ASN ND2 N 113.367 0.005 1 1141 115 115 THR H H 8.465 0.009 1 1142 115 115 THR C C 175.9 0.2 1 1143 115 115 THR CB C 77.312 0.2 1 1144 115 115 THR N N 114.021 0.378 1 1145 116 116 PRO HA H 4.621 0.02 1 1146 116 116 PRO HB2 H 2.406 0.02 2 1147 116 116 PRO HB3 H 2.086 0.02 2 1148 116 116 PRO HD2 H 3.886 0.02 2 1149 116 116 PRO HD3 H 3.826 0.02 2 1150 116 116 PRO HG2 H 2.141 0.02 2 1151 116 116 PRO HG3 H 2.141 0.02 2 1152 116 116 PRO CA C 62.752 0.2 1 1153 116 116 PRO CB C 32.232 0.2 1 1154 116 116 PRO CD C 50.642 0.2 1 1155 116 116 PRO CG C 26.982 0.2 1 1156 116 116 PRO N N 136.76 0.2 1 1157 117 117 ASN H H 8.220 0.125 1 1158 117 117 ASN HD21 H 7.769 0.02 2 1159 117 117 ASN HD22 H 6.984 0.018 2 1160 117 117 ASN CA C 51.832 0.2 1 1161 117 117 ASN CB C 38.742 0.2 1 1162 117 117 ASN N N 119.293 0.489 1 1163 117 117 ASN ND2 N 114.158 0.022 1 1164 118 118 PRO HA H 4.671 0.02 1 1165 118 118 PRO HB2 H 2.416 0.02 2 1166 118 118 PRO HB3 H 2.041 0.02 2 1167 118 118 PRO HD3 H 3.816 0.02 2 1168 118 118 PRO HG2 H 2.156 0.02 2 1169 118 118 PRO HG3 H 2.156 0.02 2 1170 118 118 PRO N N 142.87 0.2 1 1171 119 119 THR H H 8.092 0.02 1 1172 119 119 THR N N 117.402 0.2 1 1173 120 120 PRO CA C 60.448 0.2 1 1174 120 120 PRO CB C 32.320 0.2 1 1175 120 120 PRO CD C 50.642 0.2 1 1176 120 120 PRO CG C 26.982 0.2 1 1177 121 121 SER H H 8.269 0.113 1 1178 121 121 SER CA C 62.612 0.2 1 1179 121 121 SER CB C 69.896 0.2 1 1180 121 121 SER N N 116.425 0.891 1 1181 122 122 LYS H H 7.995 0.046 1 1182 122 122 LYS N N 129.368 0.678 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 3' _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 91 1 NAG C1' C 100.760 0.2 1 2 91 1 NAG C2' C 56.460 0.2 1 3 91 1 NAG C3' C 74.470 0.2 1 4 91 1 NAG C4' C 72.700 0.2 1 5 91 1 NAG C5' C 73.970 0.2 1 6 91 1 NAG H1' H 4.950 0.02 1 7 91 1 NAG H2' H 3.890 0.02 1 8 91 1 NAG H3' H 3.750 0.02 1 9 91 1 NAG H4' H 3.444 0.02 1 10 91 1 NAG H5' H 3.750 0.02 1 11 91 1 NAG C H 176.500 0.02 1 12 91 1 NAG Me H 25.140 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 4' _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 95 1 NAG C1' C 100.760 0.2 1 2 95 1 NAG C2' C 56.460 0.2 1 3 95 1 NAG C3' C 74.470 0.2 1 4 95 1 NAG C4' C 72.700 0.2 1 5 95 1 NAG C5' C 73.970 0.2 1 6 95 1 NAG H1' H 4.950 0.02 1 7 95 1 NAG H2' H 3.890 0.02 1 8 95 1 NAG H3' H 3.750 0.02 1 9 95 1 NAG H4' H 3.444 0.02 1 10 95 1 NAG H5' H 3.750 0.02 1 11 95 1 NAG C C 176.500 0.02 1 12 95 1 NAG Me H 25.140 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 5' _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 97 1 NAG C1' C 100.760 0.2 1 2 97 1 NAG C2' C 56.460 0.2 1 3 97 1 NAG C3' C 74.470 0.2 1 4 97 1 NAG C4' C 72.700 0.2 1 5 97 1 NAG C5' C 73.970 0.2 1 6 97 1 NAG H1' H 4.950 0.02 1 7 97 1 NAG H2' H 3.890 0.02 1 8 97 1 NAG H3' H 3.750 0.02 1 9 97 1 NAG H4' H 3.444 0.02 1 10 97 1 NAG H5' H 100.760 0.02 1 11 97 1 NAG C H 56.460 0.02 1 12 97 1 NAG Me H 74.470 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_8 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 7' _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 1 101 1 NAG C1' C 100.760 0.2 1 2 101 1 NAG C2' C 56.460 0.2 1 3 101 1 NAG C3' C 74.470 0.2 1 4 101 1 NAG C4' C 72.700 0.2 1 5 101 1 NAG C5' C 73.970 0.2 1 6 101 1 NAG H1' H 4.950 0.02 1 7 101 1 NAG H2' H 3.890 0.02 1 8 101 1 NAG H3' H 3.750 0.02 1 9 101 1 NAG H4' H 3.444 0.02 1 10 101 1 NAG H5' H 3.750 0.02 1 11 101 1 NAG C H 176.500 0.02 1 12 101 1 NAG Me H 25.140 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 8' _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 1 103 1 NAG C1' C 100.760 0.2 1 2 103 1 NAG C2' C 56.460 0.2 1 3 103 1 NAG C3' C 74.470 0.2 1 4 103 1 NAG C4' C 72.700 0.2 1 5 103 1 NAG C5' C 73.970 0.2 1 6 103 1 NAG H1' H 4.950 0.02 1 7 103 1 NAG H2' H 3.890 0.02 1 8 103 1 NAG H3' H 3.750 0.02 1 9 103 1 NAG H4' H 3.444 0.02 1 10 103 1 NAG H5' H 100.760 0.02 1 11 103 1 NAG C H 56.460 0.02 1 12 103 1 NAG Me H 74.470 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_10 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 9' _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 1 107 1 NAG C1' C 72.700 0.2 1 2 107 1 NAG C2' C 73.970 0.2 1 3 107 1 NAG C3' C 4.950 0.2 1 4 107 1 NAG C4' C 3.890 0.2 1 5 107 1 NAG C5' C 3.750 0.2 1 6 107 1 NAG H1' H 3.444 0.02 1 7 107 1 NAG H2' H 3.750 0.02 1 8 107 1 NAG H3' H 176.500 0.02 1 9 107 1 NAG H4' H 25.140 0.02 1 10 107 1 NAG H5' H 100.760 0.02 1 11 107 1 NAG C H 56.460 0.02 1 12 107 1 NAG Me H 74.470 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_12 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NAG, 11' _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 1 115 1 NAG C1' C 72.700 0.2 1 2 115 1 NAG C2' C 73.970 0.2 1 3 115 1 NAG C3' C 4.950 0.2 1 4 115 1 NAG C4' C 3.890 0.2 1 5 115 1 NAG C5' C 3.750 0.2 1 6 115 1 NAG H1' H 3.444 0.02 1 7 115 1 NAG H2' H 3.750 0.02 1 8 115 1 NAG H3' H 176.500 0.02 1 9 115 1 NAG H4' H 25.140 0.02 1 10 115 1 NAG H5' H 100.760 0.02 1 11 115 1 NAG C H 56.460 0.02 1 12 115 1 NAG Me H 74.470 0.02 1 stop_ save_