data_15716 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C resonance assignment of the AlgE6R1 subunit from the Azotobacter vinelandii Mannuronan C5-epimerase ; _BMRB_accession_number 15716 _BMRB_flat_file_name bmr15716.str _Entry_type original _Submission_date 2008-04-03 _Accession_date 2008-04-03 _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 Aachmann Finn L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 728 "13C chemical shifts" 542 "15N chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID' 2008-12-02 update BMRB 'complete entry citation' 2008-08-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N, 13C resonance assignment of the AlgE6R1 subunit from the Azotobacter vinelandii mannuronan C5-epimerase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636885 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aachmann Finn L. . 2 Skjak-Braek Gudmund . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 123 _Page_last 125 _Year 2008 _Details . loop_ _Keyword 'A- and R-modules' Alginate 'Mannuronan C5-Epimerases' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AlgE6R1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AlgE6R1 $AlgE6R1 'Calcium ion' $CA stop_ _System_molecular_weight 15451.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AlgE6R1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AlgE6R1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'part of C5-epimerase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; AQGTDGNDVLIGSDVGEQIS GGAGDDRLDGGAGDDLLDGG AGRDRLTGGLGADTFRFALR EDSHRSPLGTFSDLILDFDP SQDKIDVSALGFIGLGNGYA GTLAVSLSADGLRTYLKSYD ADAQGRSFELALDGNHAATL SAGNIVFAAATPG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLN 3 GLY 4 THR 5 ASP 6 GLY 7 ASN 8 ASP 9 VAL 10 LEU 11 ILE 12 GLY 13 SER 14 ASP 15 VAL 16 GLY 17 GLU 18 GLN 19 ILE 20 SER 21 GLY 22 GLY 23 ALA 24 GLY 25 ASP 26 ASP 27 ARG 28 LEU 29 ASP 30 GLY 31 GLY 32 ALA 33 GLY 34 ASP 35 ASP 36 LEU 37 LEU 38 ASP 39 GLY 40 GLY 41 ALA 42 GLY 43 ARG 44 ASP 45 ARG 46 LEU 47 THR 48 GLY 49 GLY 50 LEU 51 GLY 52 ALA 53 ASP 54 THR 55 PHE 56 ARG 57 PHE 58 ALA 59 LEU 60 ARG 61 GLU 62 ASP 63 SER 64 HIS 65 ARG 66 SER 67 PRO 68 LEU 69 GLY 70 THR 71 PHE 72 SER 73 ASP 74 LEU 75 ILE 76 LEU 77 ASP 78 PHE 79 ASP 80 PRO 81 SER 82 GLN 83 ASP 84 LYS 85 ILE 86 ASP 87 VAL 88 SER 89 ALA 90 LEU 91 GLY 92 PHE 93 ILE 94 GLY 95 LEU 96 GLY 97 ASN 98 GLY 99 TYR 100 ALA 101 GLY 102 THR 103 LEU 104 ALA 105 VAL 106 SER 107 LEU 108 SER 109 ALA 110 ASP 111 GLY 112 LEU 113 ARG 114 THR 115 TYR 116 LEU 117 LYS 118 SER 119 TYR 120 ASP 121 ALA 122 ASP 123 ALA 124 GLN 125 GLY 126 ARG 127 SER 128 PHE 129 GLU 130 LEU 131 ALA 132 LEU 133 ASP 134 GLY 135 ASN 136 HIS 137 ALA 138 ALA 139 THR 140 LEU 141 SER 142 ALA 143 GLY 144 ASN 145 ILE 146 VAL 147 PHE 148 ALA 149 ALA 150 ALA 151 THR 152 PRO 153 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _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 Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? 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 _Strain _Details $AlgE6R1 'Azotobacter vinelandii' 354 Bacteria . Azotobacter vinelandii '354 Eubacteria' 'The gene encoding for AlgE6R1 have been re-designed and synthesized de novo' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $AlgE6R1 'recombinant technology' . Escherichia coli ER2566 pFA8 'The Synthetic gene was inserted into the pTYB12 (IMPACT-CN, New England Biolabs) resulting in pFA8' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AlgE6R1_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AlgE6R1 0.9-1.3 mM '[U-98% 13C; U-98% 15N]' $CA 25 mM 'natural abundance' HEPES 20 mM 'natural abundance' stop_ save_ save_AlgE6R1_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AlgE6R1 0.9-1.3 mM '[U-98% 13C; U-98% 15N]' $CA 25 mM 'natural abundance' HEPES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Cara _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AlgE6R1_H2O save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $AlgE6R1_D2O save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $AlgE6R1_H2O save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $AlgE6R1_H2O save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $AlgE6R1_H2O save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $AlgE6R1_H2O save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $AlgE6R1_H2O save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $AlgE6R1_H2O save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $AlgE6R1_H2O save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $AlgE6R1_D2O save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $AlgE6R1_D2O save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $AlgE6R1_H2O save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AlgE6R1_D2O 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' 0.165 0.05 M pH 6.9 0.02 pH pressure 1 . atm temperature 298 0.2 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Cara stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCA' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AlgE6R1_H2O $AlgE6R1_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AlgE6R1 _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 2 2 GLN HA H 4.74 0.02 1 2 2 2 GLN HB2 H 2.12 0.02 2 3 2 2 GLN HB3 H 1.96 0.02 2 4 2 2 GLN HE21 H 7.43 0.02 1 5 2 2 GLN HE22 H 7.30 0.02 1 6 2 2 GLN HG2 H 2.39 0.02 1 7 2 2 GLN C C 175.4 0.3 1 8 2 2 GLN CA C 55.1 0.3 1 9 2 2 GLN CB C 31.0 0.3 1 10 2 2 GLN CG C 34.2 0.3 1 11 2 2 GLN NE2 N 109.2 0.3 1 12 3 3 GLY H H 8.42 0.02 1 13 3 3 GLY HA2 H 4.08 0.02 2 14 3 3 GLY HA3 H 3.79 0.02 2 15 3 3 GLY C C 172.9 0.3 1 16 3 3 GLY CA C 44.6 0.3 1 17 3 3 GLY N N 110.6 0.3 1 18 4 4 THR H H 9.56 0.02 1 19 4 4 THR HA H 4.90 0.02 1 20 4 4 THR HB H 4.45 0.02 1 21 4 4 THR HG2 H 1.17 0.02 1 22 4 4 THR C C 175.8 0.3 1 23 4 4 THR CA C 60.0 0.3 1 24 4 4 THR CB C 73.2 0.3 1 25 4 4 THR CG2 C 18.7 0.3 1 26 4 4 THR N N 113.1 0.3 1 27 5 5 ASP HA H 4.47 0.02 1 28 5 5 ASP HB2 H 2.76 0.02 2 29 5 5 ASP HB3 H 2.61 0.02 2 30 5 5 ASP C C 174.5 0.3 1 31 5 5 ASP CA C 55.6 0.3 1 32 5 5 ASP CB C 40.4 0.3 1 33 6 6 GLY H H 8.02 0.02 1 34 6 6 GLY HA2 H 4.36 0.02 2 35 6 6 GLY HA3 H 3.52 0.02 2 36 6 6 GLY C C 173.1 0.3 1 37 6 6 GLY CA C 42.6 0.3 1 38 6 6 GLY N N 104.8 0.3 1 39 7 7 ASN H H 8.94 0.02 1 40 7 7 ASN HA H 4.23 0.02 1 41 7 7 ASN HB2 H 2.93 0.02 2 42 7 7 ASN HB3 H 2.89 0.02 2 43 7 7 ASN HD21 H 7.73 0.02 1 44 7 7 ASN HD22 H 7.28 0.02 1 45 7 7 ASN C C 173.9 0.3 1 46 7 7 ASN CA C 53.3 0.3 1 47 7 7 ASN CB C 36.1 0.3 1 48 7 7 ASN ND2 N 113.9 0.3 1 49 8 8 ASP H H 9.69 0.02 1 50 8 8 ASP HA H 4.99 0.02 1 51 8 8 ASP HB2 H 2.63 0.02 2 52 8 8 ASP HB3 H 2.51 0.02 2 53 8 8 ASP C C 175.7 0.3 1 54 8 8 ASP CA C 53.8 0.3 1 55 8 8 ASP CB C 45.1 0.3 1 56 8 8 ASP N N 125.8 0.3 1 57 9 9 VAL H H 9.00 0.02 1 58 9 9 VAL HA H 4.56 0.02 1 59 9 9 VAL HB H 2.00 0.02 1 60 9 9 VAL HG1 H 0.94 0.02 1 61 9 9 VAL HG2 H 0.85 0.02 1 62 9 9 VAL C C 175.6 0.3 1 63 9 9 VAL CA C 62.8 0.3 1 64 9 9 VAL CB C 32.4 0.3 1 65 9 9 VAL CG1 C 21.2 0.3 1 66 9 9 VAL CG2 C 20.8 0.3 1 67 9 9 VAL N N 125.4 0.3 1 68 10 10 LEU H H 8.93 0.02 1 69 10 10 LEU HA H 4.63 0.02 1 70 10 10 LEU HB2 H 1.74 0.02 2 71 10 10 LEU HB3 H 1.13 0.02 2 72 10 10 LEU HD1 H 0.71 0.02 1 73 10 10 LEU HD2 H 0.65 0.02 1 74 10 10 LEU HG H 1.34 0.02 1 75 10 10 LEU C C 173.5 0.3 1 76 10 10 LEU CA C 53.1 0.3 1 77 10 10 LEU CB C 43.0 0.3 1 78 10 10 LEU CD1 C 23.4 0.3 1 79 10 10 LEU CD2 C 27.3 0.3 1 80 10 10 LEU CG C 26.0 0.3 1 81 10 10 LEU N N 129.0 0.3 1 82 11 11 ILE H H 8.45 0.02 1 83 11 11 ILE HA H 4.55 0.02 1 84 11 11 ILE HB H 1.82 0.02 1 85 11 11 ILE HD1 H 0.73 0.02 1 86 11 11 ILE HG12 H 1.16 0.02 2 87 11 11 ILE HG13 H 1.39 0.02 2 88 11 11 ILE HG2 H 0.96 0.02 1 89 11 11 ILE C C 177.1 0.3 1 90 11 11 ILE CA C 59.3 0.3 1 91 11 11 ILE CB C 38.3 0.3 1 92 11 11 ILE CD1 C 11.9 0.3 1 93 11 11 ILE CG1 C 27.1 0.3 1 94 11 11 ILE CG2 C 16.9 0.3 1 95 11 11 ILE N N 125.5 0.3 1 96 12 12 GLY H H 9.27 0.02 1 97 12 12 GLY HA2 H 4.12 0.02 2 98 12 12 GLY HA3 H 3.71 0.02 2 99 12 12 GLY C C 172.5 0.3 1 100 12 12 GLY CA C 44.0 0.3 1 101 12 12 GLY N N 115.7 0.3 1 102 13 13 SER H H 10.21 0.02 1 103 13 13 SER HA H 4.90 0.02 1 104 13 13 SER HB2 H 4.21 0.02 2 105 13 13 SER HB3 H 3.83 0.02 2 106 13 13 SER C C 175.5 0.3 1 107 13 13 SER CA C 56.8 0.3 1 108 13 13 SER CB C 66.6 0.3 1 109 13 13 SER N N 119.5 0.3 1 110 14 14 ASP H H 8.83 0.02 1 111 14 14 ASP HA H 4.81 0.02 1 112 14 14 ASP HB2 H 2.75 0.02 2 113 14 14 ASP HB3 H 2.65 0.02 2 114 14 14 ASP C C 175.5 0.3 1 115 14 14 ASP CA C 56.0 0.3 1 116 14 14 ASP CB C 39.9 0.3 1 117 14 14 ASP N N 121.2 0.3 1 118 15 15 VAL H H 7.16 0.02 1 119 15 15 VAL HA H 4.33 0.02 1 120 15 15 VAL HB H 2.12 0.02 1 121 15 15 VAL HG1 H 0.86 0.02 1 122 15 15 VAL HG2 H 0.75 0.02 1 123 15 15 VAL C C 177.6 0.3 1 124 15 15 VAL CA C 59.5 0.3 1 125 15 15 VAL CB C 32.8 0.3 1 126 15 15 VAL CG1 C 20.9 0.3 1 127 15 15 VAL CG2 C 18.9 0.3 1 128 15 15 VAL N N 111.6 0.3 1 129 16 16 GLY H H 8.97 0.02 1 130 16 16 GLY HA2 H 3.81 0.02 2 131 16 16 GLY HA3 H 3.41 0.02 2 132 16 16 GLY C C 173.3 0.3 1 133 16 16 GLY CA C 46.4 0.3 1 134 16 16 GLY N N 116.1 0.3 1 135 17 17 GLU H H 9.44 0.02 1 136 17 17 GLU HA H 4.75 0.02 1 137 17 17 GLU HB2 H 2.20 0.02 2 138 17 17 GLU HB3 H 1.78 0.02 2 139 17 17 GLU HG2 H 2.10 0.02 2 140 17 17 GLU HG3 H 1.96 0.02 2 141 17 17 GLU C C 173.6 0.3 1 142 17 17 GLU CA C 54.4 0.3 1 143 17 17 GLU CB C 32.9 0.3 1 144 17 17 GLU CG C 33.2 0.3 1 145 17 17 GLU N N 127.4 0.3 1 146 18 18 GLN H H 8.42 0.02 1 147 18 18 GLN HA H 5.30 0.02 1 148 18 18 GLN HB3 H 1.99 0.02 1 149 18 18 GLN HE21 H 7.29 0.02 1 150 18 18 GLN HE22 H 6.70 0.02 1 151 18 18 GLN HG2 H 2.32 0.02 2 152 18 18 GLN HG3 H 2.21 0.02 2 153 18 18 GLN C C 175.6 0.3 1 154 18 18 GLN CA C 54.5 0.3 1 155 18 18 GLN CB C 28.9 0.3 1 156 18 18 GLN CG C 33.7 0.3 1 157 18 18 GLN N N 120.1 0.3 1 158 18 18 GLN NE2 N 112.1 0.3 1 159 19 19 ILE H H 9.07 0.02 1 160 19 19 ILE HA H 4.49 0.02 1 161 19 19 ILE HB H 1.60 0.02 1 162 19 19 ILE HD1 H 0.62 0.02 1 163 19 19 ILE HG12 H 1.45 0.02 2 164 19 19 ILE HG13 H 0.87 0.02 2 165 19 19 ILE HG2 H 0.70 0.02 1 166 19 19 ILE C C 173.9 0.3 1 167 19 19 ILE CA C 60.9 0.3 1 168 19 19 ILE CB C 40.6 0.3 1 169 19 19 ILE CD1 C 13.6 0.3 1 170 19 19 ILE CG1 C 27.0 0.3 1 171 19 19 ILE CG2 C 19.3 0.3 1 172 19 19 ILE N N 126.0 0.3 1 173 20 20 SER H H 8.34 0.02 1 174 20 20 SER HA H 5.59 0.02 1 175 20 20 SER HB2 H 3.93 0.02 2 176 20 20 SER HB3 H 3.67 0.02 2 177 20 20 SER C C 174.7 0.3 1 178 20 20 SER CA C 55.3 0.3 1 179 20 20 SER CB C 64.0 0.3 1 180 20 20 SER N N 123.3 0.3 1 181 21 21 GLY H H 9.00 0.02 1 182 21 21 GLY HA2 H 3.80 0.02 2 183 21 21 GLY HA3 H 3.64 0.02 2 184 21 21 GLY C C 174.9 0.3 1 185 21 21 GLY CA C 46.4 0.3 1 186 21 21 GLY N N 109.5 0.3 1 187 22 22 GLY H H 8.99 0.02 1 188 22 22 GLY HA2 H 4.00 0.02 2 189 22 22 GLY HA3 H 3.86 0.02 2 190 22 22 GLY C C 173.4 0.3 1 191 22 22 GLY CA C 44.4 0.3 1 192 22 22 GLY N N 113.2 0.3 1 193 23 23 ALA H H 9.15 0.02 1 194 23 23 ALA HA H 4.23 0.02 1 195 23 23 ALA HB H 1.48 0.02 1 196 23 23 ALA C C 175.5 0.3 1 197 23 23 ALA CA C 52.4 0.3 1 198 23 23 ALA CB C 17.7 0.3 1 199 23 23 ALA N N 126.0 0.3 1 200 24 24 GLY H H 8.89 0.02 1 201 24 24 GLY HA2 H 4.08 0.02 2 202 24 24 GLY HA3 H 3.71 0.02 2 203 24 24 GLY C C 172.2 0.3 1 204 24 24 GLY CA C 43.6 0.3 1 205 24 24 GLY N N 110.9 0.3 1 206 25 25 ASP H H 8.28 0.02 1 207 25 25 ASP HA H 4.45 0.02 1 208 25 25 ASP HB2 H 2.80 0.02 2 209 25 25 ASP HB3 H 2.53 0.02 2 210 25 25 ASP C C 175.6 0.3 1 211 25 25 ASP CA C 54.0 0.3 1 212 25 25 ASP CB C 39.6 0.3 1 213 25 25 ASP N N 126.8 0.3 1 214 26 26 ASP H H 9.05 0.02 1 215 26 26 ASP HA H 5.36 0.02 1 216 26 26 ASP HB2 H 2.73 0.02 2 217 26 26 ASP HB3 H 2.47 0.02 2 218 26 26 ASP C C 174.5 0.3 1 219 26 26 ASP CA C 53.8 0.3 1 220 26 26 ASP CB C 45.1 0.3 1 221 26 26 ASP N N 123.7 0.3 1 222 27 27 ARG H H 8.78 0.02 1 223 27 27 ARG HA H 5.14 0.02 1 224 27 27 ARG HB2 H 1.91 0.02 2 225 27 27 ARG HB3 H 1.81 0.02 2 226 27 27 ARG HD2 H 3.23 0.02 2 227 27 27 ARG HD3 H 3.13 0.02 2 228 27 27 ARG HG2 H 1.77 0.02 1 229 27 27 ARG C C 173.8 0.3 1 230 27 27 ARG CA C 55.1 0.3 1 231 27 27 ARG CB C 32.2 0.3 1 232 27 27 ARG CD C 43.7 0.3 1 233 27 27 ARG CG C 27.4 0.3 1 234 27 27 ARG N N 122.3 0.3 1 235 28 28 LEU H H 8.84 0.02 1 236 28 28 LEU HA H 5.24 0.02 1 237 28 28 LEU HB2 H 1.69 0.02 2 238 28 28 LEU HB3 H 1.51 0.02 2 239 28 28 LEU HD1 H 0.76 0.02 1 240 28 28 LEU HD2 H 0.65 0.02 1 241 28 28 LEU HG H 1.69 0.02 1 242 28 28 LEU C C 175.1 0.3 1 243 28 28 LEU CA C 54.5 0.3 1 244 28 28 LEU CB C 45.3 0.3 1 245 28 28 LEU CD1 C 26.6 0.3 1 246 28 28 LEU CD2 C 27.3 0.3 1 247 28 28 LEU CG C 30.3 0.3 1 248 28 28 LEU N N 126.2 0.3 1 249 29 29 ASP H H 8.56 0.02 1 250 29 29 ASP HA H 5.69 0.02 1 251 29 29 ASP HB2 H 2.77 0.02 2 252 29 29 ASP HB3 H 2.46 0.02 2 253 29 29 ASP C C 176.6 0.3 1 254 29 29 ASP CA C 51.0 0.3 1 255 29 29 ASP CB C 42.3 0.3 1 256 29 29 ASP N N 123.2 0.3 1 257 30 30 GLY H H 9.21 0.02 1 258 30 30 GLY HA2 H 3.71 0.02 2 259 30 30 GLY HA3 H 3.60 0.02 2 260 30 30 GLY C C 174.9 0.3 1 261 30 30 GLY CA C 46.7 0.3 1 262 30 30 GLY N N 109.1 0.3 1 263 31 31 GLY H H 8.43 0.02 1 264 31 31 GLY HA2 H 4.02 0.02 2 265 31 31 GLY HA3 H 3.79 0.02 2 266 31 31 GLY C C 173.4 0.3 1 267 31 31 GLY CA C 45.0 0.3 1 268 31 31 GLY N N 110.7 0.3 1 269 32 32 ALA H H 9.08 0.02 1 270 32 32 ALA HA H 4.36 0.02 1 271 32 32 ALA HB H 1.45 0.02 1 272 32 32 ALA C C 175.2 0.3 1 273 32 32 ALA CA C 52.9 0.3 1 274 32 32 ALA CB C 17.8 0.3 1 275 32 32 ALA N N 126.4 0.3 1 276 33 33 GLY H H 8.56 0.02 1 277 33 33 GLY HA2 H 3.76 0.02 2 278 33 33 GLY HA3 H 3.64 0.02 2 279 33 33 GLY C C 171.8 0.3 1 280 33 33 GLY CA C 43.5 0.3 1 281 33 33 GLY N N 109.7 0.3 1 282 34 34 ASP H H 8.79 0.02 1 283 34 34 ASP HA H 4.04 0.02 1 284 34 34 ASP HB2 H 2.67 0.02 2 285 34 34 ASP HB3 H 2.62 0.02 2 286 34 34 ASP C C 173.1 0.3 1 287 34 34 ASP CA C 54.0 0.3 1 288 34 34 ASP CB C 38.5 0.3 1 289 34 34 ASP N N 125.2 0.3 1 290 35 35 ASP H H 8.89 0.02 1 291 35 35 ASP HA H 5.30 0.02 1 292 35 35 ASP HB2 H 2.63 0.02 2 293 35 35 ASP HB3 H 2.61 0.02 2 294 35 35 ASP C C 173.6 0.3 1 295 35 35 ASP CA C 53.7 0.3 1 296 35 35 ASP CB C 43.9 0.3 1 297 35 35 ASP N N 125.2 0.3 1 298 36 36 LEU H H 8.66 0.02 1 299 36 36 LEU HA H 4.99 0.02 1 300 36 36 LEU HB2 H 1.54 0.02 2 301 36 36 LEU HB3 H 1.52 0.02 2 302 36 36 LEU HD1 H 0.78 0.02 1 303 36 36 LEU HD2 H 0.72 0.02 1 304 36 36 LEU HG H 1.39 0.02 1 305 36 36 LEU C C 174.6 0.3 1 306 36 36 LEU CA C 54.1 0.3 1 307 36 36 LEU CB C 43.9 0.3 1 308 36 36 LEU CD1 C 24.7 0.3 1 309 36 36 LEU CD2 C 25.3 0.3 1 310 36 36 LEU CG C 28.0 0.3 1 311 36 36 LEU N N 124.7 0.3 1 312 37 37 LEU H H 9.05 0.02 1 313 37 37 LEU HA H 5.04 0.02 1 314 37 37 LEU HB2 H 1.65 0.02 2 315 37 37 LEU HB3 H 1.39 0.02 2 316 37 37 LEU HD1 H 0.76 0.02 1 317 37 37 LEU HD2 H 0.65 0.02 1 318 37 37 LEU HG H 1.45 0.02 1 319 37 37 LEU C C 174.3 0.3 1 320 37 37 LEU CA C 54.0 0.3 1 321 37 37 LEU CB C 44.8 0.3 1 322 37 37 LEU CD1 C 27.0 0.3 1 323 37 37 LEU CD2 C 26.4 0.3 1 324 37 37 LEU CG C 29.1 0.3 1 325 37 37 LEU N N 127.5 0.3 1 326 38 38 ASP H H 8.24 0.02 1 327 38 38 ASP HA H 5.08 0.02 1 328 38 38 ASP HB2 H 2.82 0.02 2 329 38 38 ASP HB3 H 2.14 0.02 2 330 38 38 ASP C C 177.6 0.3 1 331 38 38 ASP CA C 51.6 0.3 1 332 38 38 ASP CB C 42.7 0.3 1 333 38 38 ASP N N 121.8 0.3 1 334 39 39 GLY H H 9.82 0.02 1 335 39 39 GLY HA2 H 3.83 0.02 2 336 39 39 GLY HA3 H 3.53 0.02 2 337 39 39 GLY C C 174.3 0.3 1 338 39 39 GLY CA C 47.0 0.3 1 339 39 39 GLY N N 113.2 0.3 1 340 40 40 GLY H H 8.74 0.02 1 341 40 40 GLY HA2 H 4.10 0.02 2 342 40 40 GLY HA3 H 3.88 0.02 2 343 40 40 GLY C C 173.4 0.3 1 344 40 40 GLY CA C 44.7 0.3 1 345 40 40 GLY N N 112.8 0.3 1 346 41 41 ALA H H 8.79 0.02 1 347 41 41 ALA HA H 4.51 0.02 1 348 41 41 ALA HB H 1.45 0.02 1 349 41 41 ALA C C 177.5 0.3 1 350 41 41 ALA CA C 52.8 0.3 1 351 41 41 ALA CB C 18.9 0.3 1 352 41 41 ALA N N 128.5 0.3 1 353 42 42 GLY H H 9.14 0.02 1 354 42 42 GLY HA2 H 4.34 0.02 2 355 42 42 GLY HA3 H 3.85 0.02 2 356 42 42 GLY C C 173.9 0.3 1 357 42 42 GLY CA C 44.1 0.3 1 358 42 42 GLY N N 111.5 0.3 1 359 43 43 ARG H H 9.04 0.02 1 360 43 43 ARG HA H 4.34 0.02 1 361 43 43 ARG HB2 H 1.74 0.02 2 362 43 43 ARG HB3 H 1.67 0.02 2 363 43 43 ARG HD2 H 3.21 0.02 1 364 43 43 ARG HG2 H 1.78 0.02 1 365 43 43 ARG C C 173.9 0.3 1 366 43 43 ARG CA C 56.0 0.3 1 367 43 43 ARG CB C 30.6 0.3 1 368 43 43 ARG CD C 44.0 0.3 1 369 43 43 ARG CG C 26.0 0.3 1 370 43 43 ARG N N 125.1 0.3 1 371 44 44 ASP H H 9.09 0.02 1 372 44 44 ASP HA H 5.82 0.02 1 373 44 44 ASP HB2 H 2.50 0.02 2 374 44 44 ASP HB3 H 2.46 0.02 2 375 44 44 ASP C C 174.7 0.3 1 376 44 44 ASP CA C 52.6 0.3 1 377 44 44 ASP CB C 45.0 0.3 1 378 44 44 ASP N N 125.1 0.3 1 379 45 45 ARG H H 8.93 0.02 1 380 45 45 ARG HA H 5.04 0.02 1 381 45 45 ARG HB2 H 1.89 0.02 2 382 45 45 ARG HB3 H 1.65 0.02 2 383 45 45 ARG HD2 H 3.03 0.02 1 384 45 45 ARG HG2 H 1.50 0.02 1 385 45 45 ARG C C 175.4 0.3 1 386 45 45 ARG CA C 55.3 0.3 1 387 45 45 ARG CB C 32.6 0.3 1 388 45 45 ARG CD C 43.4 0.3 1 389 45 45 ARG CG C 28.3 0.3 1 390 45 45 ARG N N 123.9 0.3 1 391 46 46 LEU H H 9.22 0.02 1 392 46 46 LEU HA H 5.05 0.02 1 393 46 46 LEU HB2 H 2.09 0.02 2 394 46 46 LEU HB3 H 1.54 0.02 2 395 46 46 LEU HD1 H 1.12 0.02 1 396 46 46 LEU HD2 H 0.89 0.02 1 397 46 46 LEU HG H 1.65 0.02 1 398 46 46 LEU C C 173.9 0.3 1 399 46 46 LEU CA C 54.7 0.3 1 400 46 46 LEU CB C 44.8 0.3 1 401 46 46 LEU CD1 C 26.0 0.3 1 402 46 46 LEU CD2 C 26.1 0.3 1 403 46 46 LEU CG C 27.0 0.3 1 404 46 46 LEU N N 125.5 0.3 1 405 47 47 THR H H 8.96 0.02 1 406 47 47 THR HA H 4.97 0.02 1 407 47 47 THR HB H 4.08 0.02 1 408 47 47 THR HG2 H 1.09 0.02 1 409 47 47 THR C C 174.7 0.3 1 410 47 47 THR CA C 61.0 0.3 1 411 47 47 THR CB C 70.4 0.3 1 412 47 47 THR CG2 C 21.1 0.3 1 413 47 47 THR N N 123.2 0.3 1 414 48 48 GLY H H 11.96 0.02 1 415 48 48 GLY HA2 H 4.06 0.02 2 416 48 48 GLY HA3 H 3.63 0.02 2 417 48 48 GLY C C 176.4 0.3 1 418 48 48 GLY CA C 46.9 0.3 1 419 48 48 GLY N N 121.2 0.3 1 420 49 49 GLY H H 10.62 0.02 1 421 49 49 GLY HA2 H 4.19 0.02 2 422 49 49 GLY HA3 H 3.72 0.02 2 423 49 49 GLY C C 174.4 0.3 1 424 49 49 GLY CA C 43.5 0.3 1 425 49 49 GLY N N 115.0 0.3 1 426 50 50 LEU H H 8.67 0.02 1 427 50 50 LEU HA H 4.29 0.02 1 428 50 50 LEU HB2 H 1.64 0.02 2 429 50 50 LEU HB3 H 1.40 0.02 2 430 50 50 LEU HD1 H 0.91 0.02 1 431 50 50 LEU HD2 H 0.84 0.02 1 432 50 50 LEU HG H 1.71 0.02 1 433 50 50 LEU C C 177.5 0.3 1 434 50 50 LEU CA C 56.1 0.3 1 435 50 50 LEU CB C 42.6 0.3 1 436 50 50 LEU CD1 C 24.6 0.3 1 437 50 50 LEU CD2 C 23.3 0.3 1 438 50 50 LEU CG C 26.6 0.3 1 439 50 50 LEU N N 123.4 0.3 1 440 51 51 GLY H H 8.90 0.02 1 441 51 51 GLY HA2 H 4.18 0.02 2 442 51 51 GLY HA3 H 3.57 0.02 2 443 51 51 GLY C C 172.3 0.3 1 444 51 51 GLY CA C 43.4 0.3 1 445 51 51 GLY N N 113.1 0.3 1 446 52 52 ALA H H 8.82 0.02 1 447 52 52 ALA HA H 4.09 0.02 1 448 52 52 ALA HB H 1.17 0.02 1 449 52 52 ALA C C 174.5 0.3 1 450 52 52 ALA CA C 51.3 0.3 1 451 52 52 ALA CB C 17.7 0.3 1 452 52 52 ALA N N 129.0 0.3 1 453 53 53 ASP H H 8.60 0.02 1 454 53 53 ASP HA H 5.31 0.02 1 455 53 53 ASP HB2 H 1.99 0.02 2 456 53 53 ASP HB3 H 1.84 0.02 2 457 53 53 ASP C C 177.0 0.3 1 458 53 53 ASP CA C 53.9 0.3 1 459 53 53 ASP CB C 43.4 0.3 1 460 53 53 ASP N N 124.1 0.3 1 461 54 54 THR H H 8.97 0.02 1 462 54 54 THR HA H 5.00 0.02 1 463 54 54 THR HB H 3.88 0.02 1 464 54 54 THR HG2 H 1.01 0.02 1 465 54 54 THR C C 172.3 0.3 1 466 54 54 THR CA C 61.2 0.3 1 467 54 54 THR CB C 69.9 0.3 1 468 54 54 THR N N 118.6 0.3 1 469 55 55 PHE H H 9.15 0.02 1 470 55 55 PHE HA H 4.93 0.02 1 471 55 55 PHE HB2 H 3.23 0.02 2 472 55 55 PHE HB3 H 2.85 0.02 2 473 55 55 PHE HD1 H 7.25 0.02 1 474 55 55 PHE CA C 56.0 0.3 1 475 55 55 PHE CB C 39.3 0.3 1 476 55 55 PHE N N 128.1 0.3 1 477 56 56 ARG H H 9.12 0.02 1 478 56 56 ARG HA H 4.92 0.02 1 479 56 56 ARG HB2 H 1.56 0.02 2 480 56 56 ARG HB3 H 1.47 0.02 2 481 56 56 ARG HD2 H 3.06 0.02 2 482 56 56 ARG HD3 H 2.98 0.02 2 483 56 56 ARG HG2 H 1.32 0.02 1 484 56 56 ARG C C 173.2 0.3 1 485 56 56 ARG CA C 55.7 0.3 1 486 56 56 ARG CB C 33.7 0.3 1 487 56 56 ARG CD C 42.3 0.3 1 488 56 56 ARG CG C 27.6 0.3 1 489 56 56 ARG N N 127.5 0.3 1 490 57 57 PHE H H 7.46 0.02 1 491 57 57 PHE HA H 4.90 0.02 1 492 57 57 PHE HB2 H 3.07 0.02 2 493 57 57 PHE HB3 H 2.84 0.02 2 494 57 57 PHE HD1 H 7.20 0.02 1 495 57 57 PHE CA C 56.6 0.3 1 496 57 57 PHE CB C 42.5 0.3 1 497 57 57 PHE N N 123.1 0.3 1 498 58 58 ALA H H 8.83 0.02 1 499 58 58 ALA HA H 4.16 0.02 1 500 58 58 ALA HB H 1.49 0.02 1 501 58 58 ALA C C 176.8 0.3 1 502 58 58 ALA CA C 54.2 0.3 1 503 58 58 ALA CB C 20.5 0.3 1 504 58 58 ALA N N 128.1 0.3 1 505 59 59 LEU H H 7.22 0.02 1 506 59 59 LEU HA H 4.52 0.02 1 507 59 59 LEU HB2 H 1.54 0.02 2 508 59 59 LEU HB3 H 1.47 0.02 2 509 59 59 LEU HD1 H 0.90 0.02 1 510 59 59 LEU HD2 H 0.84 0.02 1 511 59 59 LEU HG H 1.61 0.02 1 512 59 59 LEU C C 178.7 0.3 1 513 59 59 LEU CA C 52.8 0.3 1 514 59 59 LEU CB C 45.2 0.3 1 515 59 59 LEU CD1 C 22.3 0.3 1 516 59 59 LEU CD2 C 24.9 0.3 1 517 59 59 LEU CG C 27.6 0.3 1 518 59 59 LEU N N 117.5 0.3 1 519 60 60 ARG H H 9.43 0.02 1 520 60 60 ARG HA H 4.13 0.02 1 521 60 60 ARG HB2 H 2.03 0.02 2 522 60 60 ARG HB3 H 1.90 0.02 2 523 60 60 ARG HD2 H 3.50 0.02 2 524 60 60 ARG HD3 H 3.16 0.02 2 525 60 60 ARG HE H 6.25 0.02 1 526 60 60 ARG HG2 H 1.47 0.02 2 527 60 60 ARG HG3 H 0.76 0.02 2 528 60 60 ARG C C 178.2 0.3 1 529 60 60 ARG CA C 60.7 0.3 1 530 60 60 ARG CB C 30.1 0.3 1 531 60 60 ARG CD C 43.0 0.3 1 532 60 60 ARG CG C 29.7 0.3 1 533 60 60 ARG N N 125.3 0.3 1 534 60 60 ARG NE N 92.3 0.3 1 535 61 61 GLU H H 9.70 0.02 1 536 61 61 GLU HA H 3.81 0.02 1 537 61 61 GLU HB2 H 1.89 0.02 2 538 61 61 GLU HB3 H 1.61 0.02 2 539 61 61 GLU HG2 H 2.14 0.02 2 540 61 61 GLU HG3 H 2.08 0.02 2 541 61 61 GLU C C 176.9 0.3 1 542 61 61 GLU CA C 57.1 0.3 1 543 61 61 GLU CB C 26.9 0.3 1 544 61 61 GLU CG C 35.6 0.3 1 545 61 61 GLU N N 113.1 0.3 1 546 62 62 ASP H H 8.00 0.02 1 547 62 62 ASP HA H 4.56 0.02 1 548 62 62 ASP HB2 H 3.21 0.02 2 549 62 62 ASP HB3 H 3.15 0.02 2 550 62 62 ASP C C 173.0 0.3 1 551 62 62 ASP CB C 39.5 0.3 1 552 62 62 ASP N N 123.4 0.3 1 553 63 63 SER H H 7.42 0.02 1 554 63 63 SER HA H 4.78 0.02 1 555 63 63 SER HB2 H 3.91 0.02 2 556 63 63 SER HB3 H 3.84 0.02 2 557 63 63 SER C C 171.3 0.3 1 558 63 63 SER CA C 58.3 0.3 1 559 63 63 SER CB C 62.5 0.3 1 560 63 63 SER N N 118.2 0.3 1 561 64 64 HIS H H 7.42 0.02 1 562 64 64 HIS HA H 5.75 0.02 1 563 64 64 HIS HB2 H 3.21 0.02 2 564 64 64 HIS HB3 H 2.96 0.02 2 565 64 64 HIS HD1 H 6.30 0.02 1 566 64 64 HIS HE1 H 7.49 0.02 1 567 64 64 HIS C C 171.2 0.3 1 568 64 64 HIS CA C 55.9 0.3 1 569 64 64 HIS CB C 33.2 0.3 1 570 64 64 HIS N N 122.3 0.3 1 571 65 65 ARG H H 9.31 0.02 1 572 65 65 ARG HA H 4.97 0.02 1 573 65 65 ARG HB2 H 1.88 0.02 2 574 65 65 ARG HB3 H 1.54 0.02 2 575 65 65 ARG HD2 H 3.26 0.02 2 576 65 65 ARG HD3 H 3.01 0.02 2 577 65 65 ARG HG2 H 1.64 0.02 2 578 65 65 ARG HG3 H 1.50 0.02 2 579 65 65 ARG C C 173.7 0.3 1 580 65 65 ARG CA C 53.8 0.3 1 581 65 65 ARG CB C 33.3 0.3 1 582 65 65 ARG CD C 42.7 0.3 1 583 65 65 ARG CG C 26.4 0.3 1 584 65 65 ARG N N 118.8 0.3 1 585 66 66 SER H H 9.58 0.02 1 586 66 66 SER HA H 5.55 0.02 1 587 66 66 SER HB2 H 3.99 0.02 2 588 66 66 SER HB3 H 3.91 0.02 2 589 66 66 SER C C 173.4 0.3 1 590 66 66 SER CA C 56.6 0.3 1 591 66 66 SER CB C 66.1 0.3 1 592 66 66 SER N N 123.4 0.3 1 593 67 67 PRO HA H 4.48 0.02 1 594 67 67 PRO HB2 H 2.53 0.02 2 595 67 67 PRO HB3 H 1.86 0.02 2 596 67 67 PRO HD2 H 3.86 0.02 1 597 67 67 PRO HG2 H 2.01 0.02 1 598 67 67 PRO C C 177.3 0.3 1 599 67 67 PRO CA C 64.8 0.3 1 600 67 67 PRO CB C 31.8 0.3 1 601 67 67 PRO CD C 55.2 0.3 1 602 67 67 PRO CG C 33.9 0.3 1 603 68 68 LEU H H 8.22 0.02 1 604 68 68 LEU HA H 4.35 0.02 1 605 68 68 LEU HB2 H 1.79 0.02 2 606 68 68 LEU HB3 H 1.68 0.02 2 607 68 68 LEU HD1 H 0.91 0.02 1 608 68 68 LEU HD2 H 0.83 0.02 1 609 68 68 LEU HG H 1.61 0.02 1 610 68 68 LEU CA C 55.0 0.3 1 611 68 68 LEU CB C 42.0 0.3 1 612 68 68 LEU CD1 C 24.9 0.3 1 613 68 68 LEU CD2 C 23.3 0.3 1 614 68 68 LEU CG C 26.8 0.3 1 615 68 68 LEU N N 115.1 0.3 1 616 69 69 GLY H H 7.89 0.02 1 617 69 69 GLY HA2 H 4.10 0.02 2 618 69 69 GLY HA3 H 3.71 0.02 2 619 69 69 GLY C C 170.6 0.3 1 620 69 69 GLY CA C 45.0 0.3 1 621 69 69 GLY N N 108.1 0.3 1 622 70 70 THR H H 7.87 0.02 1 623 70 70 THR HA H 4.00 0.02 1 624 70 70 THR HB H 3.75 0.02 1 625 70 70 THR HG2 H 1.06 0.02 1 626 70 70 THR C C 172.5 0.3 1 627 70 70 THR CA C 62.2 0.3 1 628 70 70 THR CB C 69.0 0.3 1 629 70 70 THR CG2 C 21.4 0.3 1 630 70 70 THR N N 115.4 0.3 1 631 71 71 PHE H H 8.39 0.02 1 632 71 71 PHE HA H 4.45 0.02 1 633 71 71 PHE HB2 H 2.89 0.02 2 634 71 71 PHE HB3 H 1.53 0.02 2 635 71 71 PHE HD1 H 6.75 0.02 1 636 71 71 PHE HE1 H 6.94 0.02 1 637 71 71 PHE HZ H 7.00 0.02 1 638 71 71 PHE CA C 55.6 0.3 1 639 71 71 PHE CB C 37.5 0.3 1 640 71 71 PHE N N 129.2 0.3 1 641 72 72 SER H H 7.24 0.02 1 642 72 72 SER HA H 4.37 0.02 1 643 72 72 SER HB2 H 3.68 0.02 2 644 72 72 SER HB3 H 3.34 0.02 2 645 72 72 SER C C 174.9 0.3 1 646 72 72 SER CA C 55.8 0.3 1 647 72 72 SER CB C 65.1 0.3 1 648 72 72 SER N N 115.0 0.3 1 649 73 73 ASP H H 9.46 0.02 1 650 73 73 ASP HA H 5.12 0.02 1 651 73 73 ASP HB2 H 2.91 0.02 2 652 73 73 ASP HB3 H 2.70 0.02 2 653 73 73 ASP CA C 53.8 0.3 1 654 73 73 ASP CB C 41.1 0.3 1 655 73 73 ASP N N 125.5 0.3 1 656 74 74 LEU H H 8.29 0.02 1 657 74 74 LEU HA H 5.20 0.02 1 658 74 74 LEU HB2 H 1.58 0.02 2 659 74 74 LEU HB3 H 1.28 0.02 2 660 74 74 LEU HD1 H 0.76 0.02 1 661 74 74 LEU HD2 H 0.58 0.02 1 662 74 74 LEU HG H 1.11 0.02 1 663 74 74 LEU C C 175.7 0.3 1 664 74 74 LEU CA C 53.1 0.3 1 665 74 74 LEU CB C 46.6 0.3 1 666 74 74 LEU CD1 C 25.6 0.3 1 667 74 74 LEU CD2 C 22.4 0.3 1 668 74 74 LEU CG C 27.7 0.3 1 669 74 74 LEU N N 121.7 0.3 1 670 75 75 ILE H H 8.78 0.02 1 671 75 75 ILE HA H 4.81 0.02 1 672 75 75 ILE HB H 1.48 0.02 1 673 75 75 ILE HD1 H 0.38 0.02 1 674 75 75 ILE HG12 H 1.57 0.02 2 675 75 75 ILE HG13 H 0.48 0.02 2 676 75 75 ILE HG2 H 0.33 0.02 1 677 75 75 ILE C C 178.1 0.3 1 678 75 75 ILE CA C 60.4 0.3 1 679 75 75 ILE CB C 37.7 0.3 1 680 75 75 ILE CD1 C 13.9 0.3 1 681 75 75 ILE CG1 C 27.6 0.3 1 682 75 75 ILE CG2 C 17.6 0.3 1 683 75 75 ILE N N 125.7 0.3 1 684 76 76 LEU H H 9.18 0.02 1 685 76 76 LEU HA H 4.36 0.02 1 686 76 76 LEU HB2 H 1.92 0.02 2 687 76 76 LEU HB3 H 1.63 0.02 2 688 76 76 LEU HD1 H 0.90 0.02 1 689 76 76 LEU HD2 H 0.85 0.02 1 690 76 76 LEU HG H 1.62 0.02 1 691 76 76 LEU CA C 57.9 0.3 1 692 76 76 LEU CB C 41.7 0.3 1 693 76 76 LEU CD1 C 24.3 0.3 1 694 76 76 LEU CD2 C 25.5 0.3 1 695 76 76 LEU CG C 27.0 0.3 1 696 76 76 LEU N N 132.6 0.3 1 697 77 77 ASP H H 8.29 0.02 1 698 77 77 ASP HA H 4.86 0.02 1 699 77 77 ASP HB2 H 2.82 0.02 2 700 77 77 ASP HB3 H 2.25 0.02 2 701 77 77 ASP C C 175.6 0.3 1 702 77 77 ASP CA C 52.9 0.3 1 703 77 77 ASP CB C 41.4 0.3 1 704 77 77 ASP N N 123.8 0.3 1 705 78 78 PHE H H 9.52 0.02 1 706 78 78 PHE HA H 4.15 0.02 1 707 78 78 PHE HB2 H 2.65 0.02 2 708 78 78 PHE HB3 H 2.29 0.02 2 709 78 78 PHE HD1 H 6.38 0.02 1 710 78 78 PHE HE1 H 6.85 0.02 1 711 78 78 PHE C C 175.3 0.3 1 712 78 78 PHE CA C 59.7 0.3 1 713 78 78 PHE CB C 39.6 0.3 1 714 78 78 PHE N N 123.4 0.3 1 715 79 79 ASP H H 9.00 0.02 1 716 79 79 ASP HA H 5.01 0.02 1 717 79 79 ASP HB2 H 2.83 0.02 2 718 79 79 ASP HB3 H 2.58 0.02 2 719 79 79 ASP C C 175.1 0.3 1 720 79 79 ASP CA C 48.7 0.3 1 721 79 79 ASP CB C 41.0 0.3 1 722 79 79 ASP N N 128.0 0.3 1 723 80 80 PRO HA H 3.83 0.02 1 724 80 80 PRO HB2 H 2.22 0.02 2 725 80 80 PRO HB3 H 2.05 0.02 2 726 80 80 PRO HD2 H 4.01 0.02 2 727 80 80 PRO HD3 H 3.61 0.02 2 728 80 80 PRO HG2 H 2.22 0.02 2 729 80 80 PRO HG3 H 2.18 0.02 2 730 80 80 PRO C C 177.3 0.3 1 731 80 80 PRO CA C 63.6 0.3 1 732 80 80 PRO CB C 32.2 0.3 1 733 80 80 PRO CD C 51.1 0.3 1 734 80 80 PRO CG C 26.6 0.3 1 735 81 81 SER H H 8.18 0.02 1 736 81 81 SER HA H 4.37 0.02 1 737 81 81 SER HB2 H 3.93 0.02 1 738 81 81 SER C C 174.2 0.3 1 739 81 81 SER CA C 59.4 0.3 1 740 81 81 SER CB C 64.4 0.3 1 741 81 81 SER N N 114.1 0.3 1 742 82 82 GLN H H 7.27 0.02 1 743 82 82 GLN HA H 4.52 0.02 1 744 82 82 GLN HB2 H 2.21 0.02 2 745 82 82 GLN HB3 H 1.86 0.02 2 746 82 82 GLN HE21 H 7.28 0.02 1 747 82 82 GLN HE22 H 6.78 0.02 1 748 82 82 GLN HG2 H 2.81 0.02 1 749 82 82 GLN C C 174.6 0.3 1 750 82 82 GLN CA C 56.8 0.3 1 751 82 82 GLN CB C 32.6 0.3 1 752 82 82 GLN CG C 38.6 0.3 1 753 82 82 GLN N N 118.4 0.3 1 754 82 82 GLN NE2 N 111.9 0.3 1 755 83 83 ASP H H 8.48 0.02 1 756 83 83 ASP HA H 5.21 0.02 1 757 83 83 ASP HB2 H 3.08 0.02 2 758 83 83 ASP HB3 H 2.37 0.02 2 759 83 83 ASP C C 174.8 0.3 1 760 83 83 ASP CA C 53.9 0.3 1 761 83 83 ASP CB C 43.9 0.3 1 762 83 83 ASP N N 120.1 0.3 1 763 84 84 LYS H H 9.05 0.02 1 764 84 84 LYS HA H 5.62 0.02 1 765 84 84 LYS HB2 H 1.71 0.02 2 766 84 84 LYS HB3 H 1.48 0.02 2 767 84 84 LYS HD2 H 1.55 0.02 1 768 84 84 LYS HE2 H 2.85 0.02 1 769 84 84 LYS HG2 H 1.32 0.02 1 770 84 84 LYS C C 176.3 0.3 1 771 84 84 LYS CA C 54.2 0.3 1 772 84 84 LYS CB C 37.4 0.3 1 773 84 84 LYS CD C 29.1 0.3 1 774 84 84 LYS CE C 41.8 0.3 1 775 84 84 LYS CG C 26.2 0.3 1 776 84 84 LYS N N 114.9 0.3 1 777 85 85 ILE H H 8.90 0.02 1 778 85 85 ILE HA H 4.88 0.02 1 779 85 85 ILE HB H 1.70 0.02 1 780 85 85 ILE HD1 H 0.09 0.02 1 781 85 85 ILE HG12 H 1.65 0.02 2 782 85 85 ILE HG13 H 0.72 0.02 2 783 85 85 ILE HG2 H 0.78 0.02 1 784 85 85 ILE C C 174.4 0.3 1 785 85 85 ILE CA C 60.0 0.3 1 786 85 85 ILE CB C 39.9 0.3 1 787 85 85 ILE CD1 C 13.9 0.3 1 788 85 85 ILE CG1 C 27.9 0.3 1 789 85 85 ILE CG2 C 17.5 0.3 1 790 85 85 ILE N N 123.4 0.3 1 791 86 86 ASP H H 9.58 0.02 1 792 86 86 ASP HA H 5.20 0.02 1 793 86 86 ASP HB2 H 2.82 0.02 2 794 86 86 ASP HB3 H 2.16 0.02 2 795 86 86 ASP C C 176.7 0.3 1 796 86 86 ASP CA C 53.2 0.3 1 797 86 86 ASP CB C 41.8 0.3 1 798 86 86 ASP N N 126.9 0.3 1 799 87 87 VAL H H 8.07 0.02 1 800 87 87 VAL HA H 4.76 0.02 1 801 87 87 VAL HB H 2.62 0.02 1 802 87 87 VAL HG1 H 0.59 0.02 1 803 87 87 VAL HG2 H 0.58 0.02 1 804 87 87 VAL C C 176.9 0.3 1 805 87 87 VAL CA C 59.6 0.3 1 806 87 87 VAL CB C 30.9 0.3 1 807 87 87 VAL CG1 C 21.2 0.3 1 808 87 87 VAL CG2 C 19.3 0.3 1 809 87 87 VAL N N 118.4 0.3 1 810 88 88 SER H H 8.90 0.02 1 811 88 88 SER HA H 4.95 0.02 1 812 88 88 SER HB2 H 3.68 0.02 2 813 88 88 SER HB3 H 3.79 0.02 2 814 88 88 SER C C 177.1 0.3 1 815 88 88 SER CA C 54.8 0.3 1 816 88 88 SER CB C 62.3 0.3 1 817 88 88 SER N N 123.7 0.3 1 818 89 89 ALA H H 9.03 0.02 1 819 89 89 ALA HA H 4.31 0.02 1 820 89 89 ALA HB H 1.44 0.02 1 821 89 89 ALA C C 178.5 0.3 1 822 89 89 ALA CA C 52.8 0.3 1 823 89 89 ALA CB C 18.1 0.3 1 824 89 89 ALA N N 126.0 0.3 1 825 90 90 LEU H H 7.77 0.02 1 826 90 90 LEU HA H 3.98 0.02 1 827 90 90 LEU HB2 H 1.73 0.02 2 828 90 90 LEU HB3 H 1.04 0.02 2 829 90 90 LEU HD1 H 0.47 0.02 1 830 90 90 LEU HD2 H 0.39 0.02 1 831 90 90 LEU HG H 1.32 0.02 1 832 90 90 LEU C C 177.7 0.3 1 833 90 90 LEU CA C 54.2 0.3 1 834 90 90 LEU CB C 41.8 0.3 1 835 90 90 LEU CD1 C 26.5 0.3 1 836 90 90 LEU CD2 C 23.3 0.3 1 837 90 90 LEU CG C 27.4 0.3 1 838 90 90 LEU N N 115.2 0.3 1 839 91 91 GLY H H 7.60 0.02 1 840 91 91 GLY HA2 H 3.76 0.02 2 841 91 91 GLY HA3 H 3.53 0.02 2 842 91 91 GLY C C 173.1 0.3 1 843 91 91 GLY CA C 46.0 0.3 1 844 91 91 GLY N N 105.1 0.3 1 845 92 92 PHE H H 6.45 0.02 1 846 92 92 PHE HA H 5.40 0.02 1 847 92 92 PHE HB2 H 3.13 0.02 2 848 92 92 PHE HB3 H 2.68 0.02 2 849 92 92 PHE HD1 H 6.82 0.02 1 850 92 92 PHE HE1 H 7.18 0.02 1 851 92 92 PHE C C 176.7 0.3 1 852 92 92 PHE CA C 56.0 0.3 1 853 92 92 PHE CB C 39.1 0.3 1 854 92 92 PHE N N 116.2 0.3 1 855 93 93 ILE H H 8.76 0.02 1 856 93 93 ILE HA H 4.54 0.02 1 857 93 93 ILE HB H 1.96 0.02 1 858 93 93 ILE HD1 H 0.81 0.02 1 859 93 93 ILE HG12 H 1.11 0.02 2 860 93 93 ILE HG13 H 1.02 0.02 2 861 93 93 ILE HG2 H 0.78 0.02 1 862 93 93 ILE C C 175.6 0.3 1 863 93 93 ILE CA C 61.2 0.3 1 864 93 93 ILE CB C 39.5 0.3 1 865 93 93 ILE CD1 C 13.8 0.3 1 866 93 93 ILE CG1 C 26.1 0.3 1 867 93 93 ILE CG2 C 18.1 0.3 1 868 93 93 ILE N N 115.4 0.3 1 869 94 94 GLY H H 6.49 0.02 1 870 94 94 GLY HA2 H 3.53 0.02 2 871 94 94 GLY HA3 H 3.44 0.02 2 872 94 94 GLY C C 171.8 0.3 1 873 94 94 GLY CA C 43.3 0.3 1 874 94 94 GLY N N 109.8 0.3 1 875 95 95 LEU H H 8.23 0.02 1 876 95 95 LEU HA H 5.14 0.02 1 877 95 95 LEU HB2 H 1.78 0.02 2 878 95 95 LEU HB3 H 1.58 0.02 2 879 95 95 LEU HD1 H 0.87 0.02 1 880 95 95 LEU HD2 H 0.82 0.02 1 881 95 95 LEU HG H 1.73 0.02 1 882 95 95 LEU C C 178.4 0.3 1 883 95 95 LEU CA C 53.6 0.3 1 884 95 95 LEU CB C 42.4 0.3 1 885 95 95 LEU CD1 C 22.5 0.3 1 886 95 95 LEU CD2 C 22.9 0.3 1 887 95 95 LEU CG C 30.9 0.3 1 888 95 95 LEU N N 119.8 0.3 1 889 96 96 GLY H H 8.68 0.02 1 890 96 96 GLY HA2 H 4.03 0.02 2 891 96 96 GLY HA3 H 3.91 0.02 2 892 96 96 GLY C C 171.8 0.3 1 893 96 96 GLY CA C 47.0 0.3 1 894 96 96 GLY N N 111.5 0.3 1 895 97 97 ASN H H 8.47 0.02 1 896 97 97 ASN HA H 4.69 0.02 1 897 97 97 ASN HB2 H 3.37 0.02 2 898 97 97 ASN HB3 H 2.91 0.02 2 899 97 97 ASN HD21 H 7.58 0.02 1 900 97 97 ASN HD22 H 6.96 0.02 1 901 97 97 ASN C C 176.3 0.3 1 902 97 97 ASN CA C 52.4 0.3 1 903 97 97 ASN CB C 37.7 0.3 1 904 97 97 ASN N N 124.0 0.3 1 905 97 97 ASN ND2 N 110.3 0.3 1 906 98 98 GLY H H 8.15 0.02 1 907 98 98 GLY HA2 H 4.16 0.02 2 908 98 98 GLY HA3 H 3.65 0.02 2 909 98 98 GLY C C 173.3 0.3 1 910 98 98 GLY CA C 45.6 0.3 1 911 98 98 GLY N N 107.6 0.3 1 912 99 99 TYR H H 8.10 0.02 1 913 99 99 TYR HA H 5.04 0.02 1 914 99 99 TYR HB2 H 3.13 0.02 2 915 99 99 TYR HB3 H 2.87 0.02 2 916 99 99 TYR HD1 H 6.95 0.02 1 917 99 99 TYR HE1 H 6.60 0.02 1 918 99 99 TYR CA C 56.6 0.3 1 919 99 99 TYR CB C 40.3 0.3 1 920 99 99 TYR N N 119.4 0.3 1 921 100 100 ALA H H 10.00 0.02 1 922 100 100 ALA HA H 4.23 0.02 1 923 100 100 ALA HB H 1.44 0.02 1 924 100 100 ALA C C 178.4 0.3 1 925 100 100 ALA CA C 52.7 0.3 1 926 100 100 ALA CB C 16.6 0.3 1 927 100 100 ALA N N 128.6 0.3 1 928 101 101 GLY H H 8.99 0.02 1 929 101 101 GLY HA2 H 4.35 0.02 2 930 101 101 GLY HA3 H 3.94 0.02 2 931 101 101 GLY C C 174.1 0.3 1 932 101 101 GLY CA C 46.1 0.3 1 933 101 101 GLY N N 105.1 0.3 1 934 102 102 THR H H 7.25 0.02 1 935 102 102 THR HA H 5.14 0.02 1 936 102 102 THR HB H 3.80 0.02 1 937 102 102 THR HG2 H 1.02 0.02 1 938 102 102 THR C C 173.9 0.3 1 939 102 102 THR CA C 59.2 0.3 1 940 102 102 THR CB C 72.6 0.3 1 941 102 102 THR CG2 C 21.2 0.3 1 942 102 102 THR N N 109.5 0.3 1 943 103 103 LEU H H 8.04 0.02 1 944 103 103 LEU HA H 4.65 0.02 1 945 103 103 LEU HB2 H 1.42 0.02 2 946 103 103 LEU HB3 H 0.88 0.02 2 947 103 103 LEU HD1 H 0.51 0.02 1 948 103 103 LEU HD2 H -0.32 0.02 1 949 103 103 LEU HG H 0.90 0.02 1 950 103 103 LEU C C 174.7 0.3 1 951 103 103 LEU CA C 51.9 0.3 1 952 103 103 LEU CB C 45.1 0.3 1 953 103 103 LEU CD1 C 25.4 0.3 1 954 103 103 LEU CD2 C 23.0 0.3 1 955 103 103 LEU CG C 24.7 0.3 1 956 103 103 LEU N N 116.4 0.3 1 957 104 104 ALA H H 9.11 0.02 1 958 104 104 ALA HA H 4.98 0.02 1 959 104 104 ALA HB H 1.17 0.02 1 960 104 104 ALA C C 177.9 0.3 1 961 104 104 ALA CA C 49.7 0.3 1 962 104 104 ALA CB C 20.3 0.3 1 963 104 104 ALA N N 124.6 0.3 1 964 105 105 VAL H H 8.63 0.02 1 965 105 105 VAL HA H 5.08 0.02 1 966 105 105 VAL HB H 1.96 0.02 1 967 105 105 VAL HG1 H 0.99 0.02 1 968 105 105 VAL HG2 H 0.97 0.02 1 969 105 105 VAL C C 176.1 0.3 1 970 105 105 VAL CA C 60.7 0.3 1 971 105 105 VAL CB C 33.4 0.3 1 972 105 105 VAL CG1 C 22.6 0.3 1 973 105 105 VAL CG2 C 22.5 0.3 1 974 105 105 VAL N N 124.5 0.3 1 975 106 106 SER H H 9.00 0.02 1 976 106 106 SER HA H 4.81 0.02 1 977 106 106 SER HB2 H 3.85 0.02 2 978 106 106 SER HB3 H 3.81 0.02 2 979 106 106 SER C C 171.8 0.3 1 980 106 106 SER CA C 56.8 0.3 1 981 106 106 SER CB C 65.6 0.3 1 982 106 106 SER N N 122.0 0.3 1 983 107 107 LEU H H 8.60 0.02 1 984 107 107 LEU HA H 5.36 0.02 1 985 107 107 LEU HB2 H 1.77 0.02 2 986 107 107 LEU HB3 H 1.51 0.02 2 987 107 107 LEU HD1 H 0.92 0.02 1 988 107 107 LEU HD2 H 0.88 0.02 1 989 107 107 LEU HG H 1.83 0.02 1 990 107 107 LEU C C 178.3 0.3 1 991 107 107 LEU CA C 53.2 0.3 1 992 107 107 LEU CB C 46.4 0.3 1 993 107 107 LEU CD1 C 25.0 0.3 1 994 107 107 LEU CD2 C 24.3 0.3 1 995 107 107 LEU CG C 26.3 0.3 1 996 107 107 LEU N N 122.6 0.3 1 997 108 108 SER H H 9.09 0.02 1 998 108 108 SER HA H 4.46 0.02 1 999 108 108 SER HB2 H 4.07 0.02 1 1000 108 108 SER C C 176.4 0.3 1 1001 108 108 SER CA C 58.2 0.3 1 1002 108 108 SER CB C 63.7 0.3 1 1003 108 108 SER N N 119.3 0.3 1 1004 109 109 ALA HA H 4.20 0.02 1 1005 109 109 ALA HB H 1.44 0.02 1 1006 109 109 ALA C C 178.7 0.3 1 1007 109 109 ALA CA C 52.8 0.3 1 1008 109 109 ALA CB C 17.8 0.3 1 1009 110 110 ASP H H 7.77 0.02 1 1010 110 110 ASP HA H 4.46 0.02 1 1011 110 110 ASP HB2 H 3.01 0.02 2 1012 110 110 ASP HB3 H 2.61 0.02 2 1013 110 110 ASP C C 177.1 0.3 1 1014 110 110 ASP CA C 52.6 0.3 1 1015 110 110 ASP CB C 40.2 0.3 1 1016 110 110 ASP N N 113.0 0.3 1 1017 111 111 GLY H H 8.03 0.02 1 1018 111 111 GLY HA2 H 4.03 0.02 2 1019 111 111 GLY HA3 H 3.55 0.02 2 1020 111 111 GLY C C 174.0 0.3 1 1021 111 111 GLY CA C 45.9 0.3 1 1022 111 111 GLY N N 109.5 0.3 1 1023 112 112 LEU H H 7.55 0.02 1 1024 112 112 LEU HA H 4.21 0.02 1 1025 112 112 LEU HB2 H 1.61 0.02 2 1026 112 112 LEU HB3 H 1.41 0.02 2 1027 112 112 LEU HD1 H 0.78 0.02 1 1028 112 112 LEU HD2 H 0.73 0.02 1 1029 112 112 LEU HG H 1.34 0.02 1 1030 112 112 LEU C C 176.8 0.3 1 1031 112 112 LEU CA C 54.7 0.3 1 1032 112 112 LEU CB C 41.9 0.3 1 1033 112 112 LEU CD1 C 25.0 0.3 1 1034 112 112 LEU CD2 C 21.8 0.3 1 1035 112 112 LEU CG C 26.3 0.3 1 1036 112 112 LEU N N 116.6 0.3 1 1037 113 113 ARG H H 8.00 0.02 1 1038 113 113 ARG HA H 5.03 0.02 1 1039 113 113 ARG HB2 H 1.67 0.02 2 1040 113 113 ARG HB3 H 1.37 0.02 2 1041 113 113 ARG HD2 H 2.98 0.02 2 1042 113 113 ARG HD3 H 2.88 0.02 2 1043 113 113 ARG HG2 H 1.22 0.02 1 1044 113 113 ARG C C 173.1 0.3 1 1045 113 113 ARG CA C 55.8 0.3 1 1046 113 113 ARG CB C 34.2 0.3 1 1047 113 113 ARG CD C 43.3 0.3 1 1048 113 113 ARG CG C 27.2 0.3 1 1049 113 113 ARG N N 122.9 0.3 1 1050 114 114 THR H H 9.16 0.02 1 1051 114 114 THR HA H 4.96 0.02 1 1052 114 114 THR HB H 3.78 0.02 1 1053 114 114 THR HG2 H 1.07 0.02 1 1054 114 114 THR C C 171.4 0.3 1 1055 114 114 THR CA C 61.1 0.3 1 1056 114 114 THR CB C 70.6 0.3 1 1057 114 114 THR CG2 C 21.3 0.3 1 1058 114 114 THR N N 119.5 0.3 1 1059 115 115 TYR H H 9.34 0.02 1 1060 115 115 TYR HA H 5.39 0.02 1 1061 115 115 TYR HB2 H 2.66 0.02 2 1062 115 115 TYR HB3 H 2.48 0.02 2 1063 115 115 TYR HD1 H 6.72 0.02 1 1064 115 115 TYR HE1 H 6.50 0.02 1 1065 115 115 TYR C C 174.7 0.3 1 1066 115 115 TYR CA C 55.9 0.3 1 1067 115 115 TYR CB C 41.2 0.3 1 1068 115 115 TYR N N 123.5 0.3 1 1069 116 116 LEU H H 8.55 0.02 1 1070 116 116 LEU HA H 5.11 0.02 1 1071 116 116 LEU HB2 H 1.25 0.02 2 1072 116 116 LEU HB3 H 1.22 0.02 2 1073 116 116 LEU HD1 H 0.68 0.02 1 1074 116 116 LEU HD2 H 0.60 0.02 1 1075 116 116 LEU HG H 1.31 0.02 1 1076 116 116 LEU C C 176.0 0.3 1 1077 116 116 LEU CA C 53.4 0.3 1 1078 116 116 LEU CB C 45.1 0.3 1 1079 116 116 LEU CD1 C 26.0 0.3 1 1080 116 116 LEU CD2 C 25.5 0.3 1 1081 116 116 LEU CG C 27.4 0.3 1 1082 116 116 LEU N N 121.4 0.3 1 1083 117 117 LYS H H 8.82 0.02 1 1084 117 117 LYS HA H 4.75 0.02 1 1085 117 117 LYS HB2 H 1.27 0.02 2 1086 117 117 LYS HB3 H 1.21 0.02 2 1087 117 117 LYS HD2 H 2.10 0.02 2 1088 117 117 LYS HD3 H 1.96 0.02 2 1089 117 117 LYS HE2 H 2.39 0.02 1 1090 117 117 LYS HG2 H 1.12 0.02 1 1091 117 117 LYS C C 174.3 0.3 1 1092 117 117 LYS CA C 55.3 0.3 1 1093 117 117 LYS CB C 37.1 0.3 1 1094 117 117 LYS CD C 34.0 0.3 1 1095 117 117 LYS CE C 40.9 0.3 1 1096 117 117 LYS CG C 26.2 0.3 1 1097 117 117 LYS N N 119.8 0.3 1 1098 118 118 SER H H 8.00 0.02 1 1099 118 118 SER HA H 4.68 0.02 1 1100 118 118 SER HB2 H 3.78 0.02 2 1101 118 118 SER HB3 H 3.61 0.02 2 1102 118 118 SER CA C 54.8 0.3 1 1103 118 118 SER CB C 65.0 0.3 1 1104 118 118 SER N N 114.5 0.3 1 1105 119 119 TYR H H 9.19 0.02 1 1106 119 119 TYR HA H 4.62 0.02 1 1107 119 119 TYR HB2 H 2.95 0.02 2 1108 119 119 TYR HB3 H 0.96 0.02 2 1109 119 119 TYR HD1 H 6.73 0.02 1 1110 119 119 TYR HE1 H 6.53 0.02 1 1111 119 119 TYR C C 175.5 0.3 1 1112 119 119 TYR CA C 56.7 0.3 1 1113 119 119 TYR CB C 37.5 0.3 1 1114 119 119 TYR N N 125.4 0.3 1 1115 120 120 ASP H H 8.31 0.02 1 1116 120 120 ASP HA H 4.88 0.02 1 1117 120 120 ASP HB2 H 2.86 0.02 2 1118 120 120 ASP HB3 H 2.61 0.02 2 1119 120 120 ASP CA C 53.4 0.3 1 1120 120 120 ASP CB C 40.9 0.3 1 1121 120 120 ASP N N 124.2 0.3 1 1122 121 121 ALA H H 8.32 0.02 1 1123 121 121 ALA HA H 4.77 0.02 1 1124 121 121 ALA HB H 1.25 0.02 1 1125 121 121 ALA C C 178.1 0.3 1 1126 121 121 ALA CA C 50.5 0.3 1 1127 121 121 ALA CB C 21.0 0.3 1 1128 121 121 ALA N N 128.0 0.3 1 1129 122 122 ASP H H 8.16 0.02 1 1130 122 122 ASP HA H 4.67 0.02 1 1131 122 122 ASP HB2 H 3.41 0.02 2 1132 122 122 ASP HB3 H 2.76 0.02 2 1133 122 122 ASP C C 178.2 0.3 1 1134 122 122 ASP CA C 52.0 0.3 1 1135 122 122 ASP CB C 40.7 0.3 1 1136 122 122 ASP N N 121.1 0.3 1 1137 123 123 ALA H H 8.40 0.02 1 1138 123 123 ALA HA H 4.14 0.02 1 1139 123 123 ALA HB H 1.45 0.02 1 1140 123 123 ALA C C 178.9 0.3 1 1141 123 123 ALA CA C 54.7 0.3 1 1142 123 123 ALA CB C 18.3 0.3 1 1143 123 123 ALA N N 120.6 0.3 1 1144 124 124 GLN H H 8.06 0.02 1 1145 124 124 GLN HA H 4.43 0.02 1 1146 124 124 GLN HB2 H 2.26 0.02 2 1147 124 124 GLN HB3 H 1.95 0.02 2 1148 124 124 GLN HE21 H 7.40 0.02 1 1149 124 124 GLN HE22 H 6.64 0.02 1 1150 124 124 GLN HG2 H 2.27 0.02 2 1151 124 124 GLN HG3 H 2.20 0.02 2 1152 124 124 GLN C C 175.7 0.3 1 1153 124 124 GLN CA C 55.3 0.3 1 1154 124 124 GLN CB C 28.9 0.3 1 1155 124 124 GLN CG C 34.4 0.3 1 1156 124 124 GLN N N 116.6 0.3 1 1157 124 124 GLN NE2 N 111.9 0.3 1 1158 125 125 GLY H H 8.23 0.02 1 1159 125 125 GLY HA2 H 4.08 0.02 2 1160 125 125 GLY HA3 H 3.65 0.02 2 1161 125 125 GLY C C 174.2 0.3 1 1162 125 125 GLY CA C 45.8 0.3 1 1163 125 125 GLY N N 109.0 0.3 1 1164 126 126 ARG H H 8.67 0.02 1 1165 126 126 ARG HA H 5.11 0.02 1 1166 126 126 ARG HB2 H 2.16 0.02 2 1167 126 126 ARG HB3 H 1.09 0.02 2 1168 126 126 ARG HD2 H 2.91 0.02 2 1169 126 126 ARG HD3 H 1.67 0.02 2 1170 126 126 ARG HE H 8.68 0.02 1 1171 126 126 ARG HG2 H 1.49 0.02 2 1172 126 126 ARG HG3 H 1.29 0.02 2 1173 126 126 ARG C C 177.5 0.3 1 1174 126 126 ARG CA C 55.1 0.3 1 1175 126 126 ARG CB C 30.6 0.3 1 1176 126 126 ARG CD C 42.7 0.3 1 1177 126 126 ARG CG C 26.4 0.3 1 1178 126 126 ARG N N 121.4 0.3 1 1179 126 126 ARG NE N 92.3 0.3 1 1180 127 127 SER H H 9.44 0.02 1 1181 127 127 SER HA H 4.93 0.02 1 1182 127 127 SER HB2 H 3.68 0.02 2 1183 127 127 SER HB3 H 3.65 0.02 2 1184 127 127 SER CA C 56.7 0.3 1 1185 127 127 SER CB C 66.0 0.3 1 1186 127 127 SER N N 120.5 0.3 1 1187 128 128 PHE H H 9.52 0.02 1 1188 128 128 PHE HA H 4.86 0.02 1 1189 128 128 PHE HB2 H 3.26 0.02 2 1190 128 128 PHE HB3 H 2.85 0.02 2 1191 128 128 PHE HD1 H 7.20 0.02 1 1192 128 128 PHE HE1 H 7.30 0.02 1 1193 128 128 PHE C C 174.1 0.3 1 1194 128 128 PHE CA C 59.0 0.3 1 1195 128 128 PHE CB C 40.9 0.3 1 1196 128 128 PHE N N 126.0 0.3 1 1197 129 129 GLU H H 7.59 0.02 1 1198 129 129 GLU HA H 4.47 0.02 1 1199 129 129 GLU HB2 H 1.90 0.02 2 1200 129 129 GLU HB3 H 1.36 0.02 2 1201 129 129 GLU HG2 H 1.83 0.02 2 1202 129 129 GLU HG3 H 1.73 0.02 2 1203 129 129 GLU C C 172.1 0.3 1 1204 129 129 GLU CA C 55.5 0.3 1 1205 129 129 GLU CB C 33.4 0.3 1 1206 129 129 GLU CG C 37.0 0.3 1 1207 129 129 GLU N N 127.8 0.3 1 1208 130 130 LEU H H 8.57 0.02 1 1209 130 130 LEU HA H 4.07 0.02 1 1210 130 130 LEU HB2 H 1.28 0.02 2 1211 130 130 LEU HB3 H 0.72 0.02 2 1212 130 130 LEU HD1 H 0.45 0.02 1 1213 130 130 LEU HG H 1.11 0.02 1 1214 130 130 LEU C C 172.2 0.3 1 1215 130 130 LEU CA C 53.5 0.3 1 1216 130 130 LEU CB C 46.8 0.3 1 1217 130 130 LEU CD1 C 26.2 0.3 1 1218 130 130 LEU CG C 27.0 0.3 1 1219 130 130 LEU N N 128.3 0.3 1 1220 131 131 ALA H H 7.63 0.02 1 1221 131 131 ALA HA H 5.03 0.02 1 1222 131 131 ALA HB H 1.16 0.02 1 1223 131 131 ALA C C 175.3 0.3 1 1224 131 131 ALA CA C 49.9 0.3 1 1225 131 131 ALA CB C 22.5 0.3 1 1226 131 131 ALA N N 127.0 0.3 1 1227 132 132 LEU H H 9.17 0.02 1 1228 132 132 LEU HA H 4.92 0.02 1 1229 132 132 LEU HB2 H 1.52 0.02 2 1230 132 132 LEU HB3 H 1.31 0.02 2 1231 132 132 LEU HD1 H 0.30 0.02 1 1232 132 132 LEU HD2 H 0.58 0.02 1 1233 132 132 LEU HG H 1.23 0.02 1 1234 132 132 LEU CA C 53.6 0.3 1 1235 132 132 LEU CB C 44.2 0.3 1 1236 132 132 LEU CD1 C 25.1 0.3 1 1237 132 132 LEU CD2 C 27.4 0.3 1 1238 132 132 LEU CG C 28.2 0.3 1 1239 132 132 LEU N N 120.7 0.3 1 1240 133 133 ASP H H 7.78 0.02 1 1241 133 133 ASP HA H 4.80 0.02 1 1242 133 133 ASP HB2 H 2.75 0.02 2 1243 133 133 ASP HB3 H 2.64 0.02 2 1244 133 133 ASP C C 177.0 0.3 1 1245 133 133 ASP CA C 56.8 0.3 1 1246 133 133 ASP CB C 41.0 0.3 1 1247 133 133 ASP N N 123.0 0.3 1 1248 134 134 GLY H H 8.37 0.02 1 1249 134 134 GLY HA2 H 4.20 0.02 2 1250 134 134 GLY HA3 H 3.43 0.02 2 1251 134 134 GLY C C 171.3 0.3 1 1252 134 134 GLY CA C 43.3 0.3 1 1253 134 134 GLY N N 111.8 0.3 1 1254 135 135 ASN H H 7.99 0.02 1 1255 135 135 ASN HA H 4.21 0.02 1 1256 135 135 ASN HB2 H 2.87 0.02 2 1257 135 135 ASN HB3 H 2.72 0.02 2 1258 135 135 ASN HD21 H 7.50 0.02 1 1259 135 135 ASN HD22 H 6.66 0.02 1 1260 135 135 ASN C C 175.2 0.3 1 1261 135 135 ASN CA C 50.8 0.3 1 1262 135 135 ASN CB C 37.0 0.3 1 1263 135 135 ASN N N 116.0 0.3 1 1264 135 135 ASN ND2 N 110.5 0.3 1 1265 136 136 HIS H H 8.69 0.02 1 1266 136 136 HIS HA H 5.06 0.02 1 1267 136 136 HIS HB2 H 3.52 0.02 2 1268 136 136 HIS HB3 H 2.12 0.02 2 1269 136 136 HIS HD2 H 6.17 0.02 1 1270 136 136 HIS HE1 H 7.66 0.02 1 1271 136 136 HIS C C 176.2 0.3 1 1272 136 136 HIS CA C 54.2 0.3 1 1273 136 136 HIS CB C 31.4 0.3 1 1274 136 136 HIS N N 124.1 0.3 1 1275 137 137 ALA H H 7.78 0.02 1 1276 137 137 ALA HA H 3.89 0.02 1 1277 137 137 ALA HB H 1.42 0.02 1 1278 137 137 ALA C C 178.9 0.3 1 1279 137 137 ALA CA C 55.4 0.3 1 1280 137 137 ALA CB C 17.8 0.3 1 1281 137 137 ALA N N 123.3 0.3 1 1282 138 138 ALA H H 8.83 0.02 1 1283 138 138 ALA HA H 4.58 0.02 1 1284 138 138 ALA HB H 1.39 0.02 1 1285 138 138 ALA C C 178.8 0.3 1 1286 138 138 ALA CA C 51.9 0.3 1 1287 138 138 ALA CB C 19.2 0.3 1 1288 138 138 ALA N N 116.6 0.3 1 1289 139 139 THR H H 7.39 0.02 1 1290 139 139 THR HA H 4.37 0.02 1 1291 139 139 THR HB H 4.32 0.02 1 1292 139 139 THR HG2 H 1.21 0.02 1 1293 139 139 THR C C 176.7 0.3 1 1294 139 139 THR CA C 61.3 0.3 1 1295 139 139 THR CB C 69.1 0.3 1 1296 139 139 THR CG2 C 22.5 0.3 1 1297 139 139 THR N N 107.6 0.3 1 1298 140 140 LEU H H 7.35 0.02 1 1299 140 140 LEU HA H 4.99 0.02 1 1300 140 140 LEU HB2 H 1.80 0.02 2 1301 140 140 LEU HB3 H 1.32 0.02 2 1302 140 140 LEU HD1 H 0.64 0.02 1 1303 140 140 LEU HD2 H 0.57 0.02 1 1304 140 140 LEU HG H 2.04 0.02 1 1305 140 140 LEU C C 176.4 0.3 1 1306 140 140 LEU CA C 55.6 0.3 1 1307 140 140 LEU CB C 41.9 0.3 1 1308 140 140 LEU CD1 C 26.7 0.3 1 1309 140 140 LEU CD2 C 23.3 0.3 1 1310 140 140 LEU CG C 26.2 0.3 1 1311 140 140 LEU N N 125.7 0.3 1 1312 141 141 SER H H 9.50 0.02 1 1313 141 141 SER HA H 4.72 0.02 1 1314 141 141 SER HB2 H 4.18 0.02 2 1315 141 141 SER HB3 H 3.95 0.02 2 1316 141 141 SER C C 173.3 0.3 1 1317 141 141 SER CA C 57.3 0.3 1 1318 141 141 SER CB C 66.6 0.3 1 1319 141 141 SER N N 119.3 0.3 1 1320 142 142 ALA H H 8.91 0.02 1 1321 142 142 ALA HA H 4.86 0.02 1 1322 142 142 ALA HB H 1.69 0.02 1 1323 142 142 ALA C C 175.2 0.3 1 1324 142 142 ALA CA C 53.7 0.3 1 1325 142 142 ALA CB C 17.8 0.3 1 1326 142 142 ALA N N 120.7 0.3 1 1327 143 143 GLY H H 8.75 0.02 1 1328 143 143 GLY HA2 H 4.06 0.02 2 1329 143 143 GLY HA3 H 3.82 0.02 2 1330 143 143 GLY C C 175.2 0.3 1 1331 143 143 GLY CA C 45.6 0.3 1 1332 143 143 GLY N N 105.8 0.3 1 1333 144 144 ASN H H 7.62 0.02 1 1334 144 144 ASN HA H 4.80 0.02 1 1335 144 144 ASN HB2 H 3.73 0.02 2 1336 144 144 ASN HB3 H 2.90 0.02 2 1337 144 144 ASN HD21 H 7.47 0.02 1 1338 144 144 ASN HD22 H 6.84 0.02 1 1339 144 144 ASN C C 172.7 0.3 1 1340 144 144 ASN CA C 52.7 0.3 1 1341 144 144 ASN CB C 38.7 0.3 1 1342 144 144 ASN N N 116.3 0.3 1 1343 144 144 ASN ND2 N 113.1 0.3 1 1344 145 145 ILE H H 7.63 0.02 1 1345 145 145 ILE HA H 4.81 0.02 1 1346 145 145 ILE HB H 1.18 0.02 1 1347 145 145 ILE HD1 H 0.69 0.02 1 1348 145 145 ILE HG12 H 2.15 0.02 2 1349 145 145 ILE HG13 H 0.48 0.02 2 1350 145 145 ILE HG2 H -0.31 0.02 1 1351 145 145 ILE C C 174.5 0.3 1 1352 145 145 ILE CA C 59.7 0.3 1 1353 145 145 ILE CD1 C 15.7 0.3 1 1354 145 145 ILE CG1 C 26.4 0.3 1 1355 145 145 ILE CG2 C 17.3 0.3 1 1356 145 145 ILE N N 120.3 0.3 1 1357 146 146 VAL H H 8.98 0.02 1 1358 146 146 VAL HA H 3.89 0.02 1 1359 146 146 VAL HB H 2.15 0.02 1 1360 146 146 VAL HG1 H 0.94 0.02 1 1361 146 146 VAL HG2 H 0.82 0.02 1 1362 146 146 VAL C C 174.7 0.3 1 1363 146 146 VAL CA C 61.4 0.3 1 1364 146 146 VAL CB C 31.1 0.3 1 1365 146 146 VAL CG1 C 20.7 0.3 1 1366 146 146 VAL CG2 C 19.6 0.3 1 1367 146 146 VAL N N 126.5 0.3 1 1368 147 147 PHE H H 8.30 0.02 1 1369 147 147 PHE HA H 4.42 0.02 1 1370 147 147 PHE HB2 H 3.39 0.02 2 1371 147 147 PHE HB3 H 2.63 0.02 2 1372 147 147 PHE HD1 H 7.09 0.02 1 1373 147 147 PHE HE1 H 7.24 0.02 1 1374 147 147 PHE C C 176.1 0.3 1 1375 147 147 PHE CA C 57.9 0.3 1 1376 147 147 PHE CB C 40.5 0.3 1 1377 147 147 PHE N N 124.9 0.3 1 1378 148 148 ALA H H 8.51 0.02 1 1379 148 148 ALA HA H 4.33 0.02 1 1380 148 148 ALA HB H 1.36 0.02 1 1381 148 148 ALA C C 176.3 0.3 1 1382 148 148 ALA CA C 51.8 0.3 1 1383 148 148 ALA CB C 19.3 0.3 1 1384 148 148 ALA N N 121.5 0.3 1 1385 149 149 ALA H H 8.34 0.02 1 1386 149 149 ALA HA H 4.28 0.02 1 1387 149 149 ALA HB H 1.35 0.02 1 1388 149 149 ALA C C 177.3 0.3 1 1389 149 149 ALA CA C 51.8 0.3 1 1390 149 149 ALA CB C 19.3 0.3 1 1391 149 149 ALA N N 123.5 0.3 1 1392 150 150 ALA H H 8.26 0.02 1 1393 150 150 ALA HA H 4.32 0.02 1 1394 150 150 ALA HB H 1.34 0.02 1 1395 150 150 ALA C C 177.4 0.3 1 1396 150 150 ALA CA C 51.8 0.3 1 1397 150 150 ALA CB C 19.5 0.3 1 1398 150 150 ALA N N 123.9 0.3 1 1399 151 151 THR H H 8.18 0.02 1 1400 151 151 THR HA H 4.60 0.02 1 1401 151 151 THR HB H 4.15 0.02 1 1402 151 151 THR HG2 H 1.22 0.02 1 1403 151 151 THR C C 173.0 0.3 1 1404 151 151 THR CA C 59.3 0.3 1 1405 151 151 THR CB C 69.3 0.3 1 1406 151 151 THR CG2 C 21.4 0.3 1 1407 151 151 THR N N 116.3 0.3 1 1408 152 152 PRO HA H 4.39 0.02 1 1409 152 152 PRO HB2 H 2.27 0.02 2 1410 152 152 PRO HB3 H 1.94 0.02 2 1411 152 152 PRO HD2 H 3.82 0.02 2 1412 152 152 PRO HD3 H 3.69 0.02 2 1413 152 152 PRO HG2 H 2.02 0.02 2 1414 152 152 PRO HG3 H 1.94 0.02 2 1415 152 152 PRO C C 176.4 0.3 1 1416 152 152 PRO CA C 63.3 0.3 1 1417 152 152 PRO CB C 31.9 0.3 1 1418 152 152 PRO CD C 50.9 0.3 1 1419 152 152 PRO CG C 27.2 0.3 1 1420 153 153 GLY H H 7.99 0.02 1 1421 153 153 GLY HA2 H 3.73 0.02 2 1422 153 153 GLY HA3 H 3.68 0.02 2 1423 153 153 GLY C C 179.1 0.3 1 1424 153 153 GLY CA C 45.8 0.3 1 1425 153 153 GLY N N 116.3 0.3 1 stop_ save_