data_19206 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side-chain resonance assignments of a family 36 carbohydrate binding module of Xylanase from Paenibacillus campinasensis ; _BMRB_accession_number 19206 _BMRB_flat_file_name bmr19206.str _Entry_type original _Submission_date 2013-04-30 _Accession_date 2013-04-30 _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 Wang Yu-Sheng . . 2 Ko Chun-Han . . 3 Chang Hao-Ting . . 4 Yang Kai-Jay . . 5 Chen Yu-Jen . . 6 Huang Shing-Jong . . 7 Chang Chi-Fon . . 8 Fang Pei-Ju . . 9 Tzou 'Der-Lii M.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 679 "13C chemical shifts" 544 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N backbone and side-chain resonance assignments of a family 36 carbohydrate binding module of xylanase from Paenibacillus campinasensis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23835623 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Yu-Sheng . . 2 Ko Chun-Han . . 3 Chang Hao-Ting . . 4 Yang Kai-Jay . . 5 Chen Yu-Jen . . 6 Huang Shing-Jong . . 7 Fang Pei-Ju . . 8 Chang Chi-Fon . . 9 Tzou Der-Lii M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . loop_ _Keyword 'Carbohydrate binding module' CBM36 'NMR resonance assignments' Xylanase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PcCBM36 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PcCBM36 $PcCBM36 'Calcium ion' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PcCBM36 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PcCBM36 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; MASMTGGQQMGRGSTRVEAE NMTKSGQYTGNISSPFNGVA LYANNDSVKYTQYFSTSTHS FSLRGASNNANMARVDLKIG GQTKGTFYFGGSSPAVYTLN NVSHGTGNQEIELIVTADDG TWDAYIDYLEIRKLAAALEH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 SER 4 4 MET 5 5 THR 6 6 GLY 7 7 GLY 8 8 GLN 9 9 GLN 10 10 MET 11 11 GLY 12 12 ARG 13 13 GLY 14 14 SER 15 15 THR 16 16 ARG 17 17 VAL 18 18 GLU 19 19 ALA 20 20 GLU 21 21 ASN 22 22 MET 23 23 THR 24 24 LYS 25 25 SER 26 26 GLY 27 27 GLN 28 28 TYR 29 29 THR 30 30 GLY 31 31 ASN 32 32 ILE 33 33 SER 34 34 SER 35 35 PRO 36 36 PHE 37 37 ASN 38 38 GLY 39 39 VAL 40 40 ALA 41 41 LEU 42 42 TYR 43 43 ALA 44 44 ASN 45 45 ASN 46 46 ASP 47 47 SER 48 48 VAL 49 49 LYS 50 50 TYR 51 51 THR 52 52 GLN 53 53 TYR 54 54 PHE 55 55 SER 56 56 THR 57 57 SER 58 58 THR 59 59 HIS 60 60 SER 61 61 PHE 62 62 SER 63 63 LEU 64 64 ARG 65 65 GLY 66 66 ALA 67 67 SER 68 68 ASN 69 69 ASN 70 70 ALA 71 71 ASN 72 72 MET 73 73 ALA 74 74 ARG 75 75 VAL 76 76 ASP 77 77 LEU 78 78 LYS 79 79 ILE 80 80 GLY 81 81 GLY 82 82 GLN 83 83 THR 84 84 LYS 85 85 GLY 86 86 THR 87 87 PHE 88 88 TYR 89 89 PHE 90 90 GLY 91 91 GLY 92 92 SER 93 93 SER 94 94 PRO 95 95 ALA 96 96 VAL 97 97 TYR 98 98 THR 99 99 LEU 100 100 ASN 101 101 ASN 102 102 VAL 103 103 SER 104 104 HIS 105 105 GLY 106 106 THR 107 107 GLY 108 108 ASN 109 109 GLN 110 110 GLU 111 111 ILE 112 112 GLU 113 113 LEU 114 114 ILE 115 115 VAL 116 116 THR 117 117 ALA 118 118 ASP 119 119 ASP 120 120 GLY 121 121 THR 122 122 TRP 123 123 ASP 124 124 ALA 125 125 TYR 126 126 ILE 127 127 ASP 128 128 TYR 129 129 LEU 130 130 GLU 131 131 ILE 132 132 ARG 133 133 LYS 134 134 LEU 135 135 ALA 136 136 ALA 137 137 ALA 138 138 LEU 139 139 GLU 140 140 HIS 141 141 HIS 142 142 HIS 143 143 HIS 144 144 HIS 145 145 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 GB ABB77852 "xylanase X [Paenibacillus campinasensis]" 81.38 377 100.00 100.00 1.44e-76 GB ACJ67894 "XylX-H1 [synthetic construct]" 81.38 346 100.00 100.00 8.57e-77 GB ACJ67896 "XylX-M2 [synthetic construct]" 81.38 346 100.00 100.00 9.34e-77 GB ADR03137 "XylX-R [synthetic construct]" 81.38 346 100.00 100.00 7.78e-77 GB AEP19213 "mutagenized xylanase XylX-H2 [synthetic construct]" 80.00 344 100.00 100.00 4.46e-75 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 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 $PcCBM36 'Penibacillus campinasensis' 66347 Bacteria . Penibacillus campinasensis BL11 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 $PcCBM36 'recombinant technology' . Escherichia coli . pET21a(+) 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 $PcCBM36 0.6 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'Calcium ion' 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PcCBM36 0.6 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'Calcium ion' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 'V1.9.0 Beta' loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version V3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_HBCBCGCDHD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_2 save_ save_2D_HBCBCGCDCEHE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_2 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' 0.03 . M pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D CCH-TOCSY' '2D 1H-13C HSQC' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PcCBM36 _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 4 4 MET H H 8.650 0.020 1 2 4 4 MET HA H 4.569 0.020 1 3 4 4 MET HB2 H 2.099 0.020 2 4 4 4 MET HB3 H 1.999 0.020 2 5 4 4 MET HG2 H 2.515 0.020 2 6 4 4 MET HG3 H 2.586 0.020 2 7 4 4 MET C C 176.455 0.3 1 8 4 4 MET CA C 55.606 0.3 1 9 4 4 MET CB C 32.819 0.3 1 10 4 4 MET CG C 31.742 0.3 1 11 4 4 MET N N 122.962 0.3 1 12 5 5 THR H H 8.220 0.020 1 13 5 5 THR HA H 4.340 0.020 1 14 5 5 THR HB H 4.205 0.020 1 15 5 5 THR HG2 H 1.142 0.020 1 16 5 5 THR C C 175.033 0.3 1 17 5 5 THR CA C 61.864 0.3 1 18 5 5 THR CB C 69.866 0.3 1 19 5 5 THR CG2 C 21.408 0.3 1 20 5 5 THR N N 114.954 0.3 1 21 6 6 GLY H H 8.425 0.020 1 22 6 6 GLY HA2 H 3.953 0.020 1 23 6 6 GLY HA3 H 3.953 0.020 1 24 6 6 GLY C C 174.628 0.3 1 25 6 6 GLY CA C 45.352 0.3 1 26 6 6 GLY N N 111.246 0.3 1 27 7 7 GLY H H 8.297 0.020 1 28 7 7 GLY HA2 H 3.918 0.020 1 29 7 7 GLY HA3 H 3.918 0.020 1 30 7 7 GLY C C 174.219 0.3 1 31 7 7 GLY CA C 45.096 0.3 1 32 7 7 GLY N N 108.515 0.3 1 33 8 8 GLN H H 8.330 0.020 1 34 8 8 GLN HA H 4.293 0.020 1 35 8 8 GLN HB2 H 2.082 0.020 2 36 8 8 GLN HB3 H 1.943 0.020 2 37 8 8 GLN HG2 H 2.310 0.020 1 38 8 8 GLN HG3 H 2.310 0.020 1 39 8 8 GLN C C 176.047 0.3 1 40 8 8 GLN CA C 56.103 0.3 1 41 8 8 GLN CB C 29.335 0.3 1 42 8 8 GLN CG C 33.629 0.3 1 43 8 8 GLN N N 119.855 0.3 1 44 9 9 GLN H H 8.506 0.020 1 45 9 9 GLN HA H 4.293 0.020 1 46 9 9 GLN HB2 H 2.069 0.020 2 47 9 9 GLN HB3 H 1.947 0.020 2 48 9 9 GLN HG2 H 2.310 0.020 1 49 9 9 GLN HG3 H 2.310 0.020 1 50 9 9 GLN C C 176.045 0.3 1 51 9 9 GLN CA C 56.106 0.3 1 52 9 9 GLN CB C 29.100 0.3 1 53 9 9 GLN CG C 33.716 0.3 1 54 9 9 GLN N N 121.515 0.3 1 55 10 10 MET H H 8.466 0.020 1 56 10 10 MET HA H 4.440 0.020 1 57 10 10 MET HB2 H 2.070 0.020 2 58 10 10 MET HB3 H 1.976 0.020 2 59 10 10 MET HG2 H 2.497 0.020 2 60 10 10 MET HG3 H 2.581 0.020 2 61 10 10 MET C C 176.863 0.3 1 62 10 10 MET CA C 55.875 0.3 1 63 10 10 MET CB C 32.591 0.3 1 64 10 10 MET CG C 31.953 0.3 1 65 10 10 MET N N 121.781 0.3 1 66 11 11 GLY H H 8.460 0.020 1 67 11 11 GLY HA2 H 3.952 0.020 1 68 11 11 GLY HA3 H 3.952 0.020 1 69 11 11 GLY C C 174.220 0.3 1 70 11 11 GLY CA C 45.346 0.3 1 71 11 11 GLY N N 110.123 0.3 1 72 12 12 ARG H H 8.330 0.020 1 73 12 12 ARG HA H 4.328 0.020 1 74 12 12 ARG HB2 H 1.900 0.020 2 75 12 12 ARG HB3 H 1.770 0.020 2 76 12 12 ARG HG2 H 1.647 0.020 2 77 12 12 ARG HG3 H 1.597 0.020 2 78 12 12 ARG HD2 H 3.172 0.020 1 79 12 12 ARG HD3 H 3.172 0.020 1 80 12 12 ARG C C 177.064 0.3 1 81 12 12 ARG CA C 56.360 0.3 1 82 12 12 ARG CB C 30.344 0.3 1 83 12 12 ARG CG C 27.262 0.3 1 84 12 12 ARG CD C 43.096 0.3 1 85 12 12 ARG N N 120.314 0.3 1 86 13 13 GLY H H 8.591 0.020 1 87 13 13 GLY HA2 H 3.953 0.020 1 88 13 13 GLY HA3 H 3.953 0.020 1 89 13 13 GLY C C 173.813 0.3 1 90 13 13 GLY CA C 45.610 0.3 1 91 13 13 GLY N N 110.002 0.3 1 92 14 14 SER H H 7.936 0.020 1 93 14 14 SER HA H 5.056 0.020 1 94 14 14 SER HB2 H 3.682 0.020 1 95 14 14 SER HB3 H 3.682 0.020 1 96 14 14 SER C C 173.612 0.3 1 97 14 14 SER CA C 57.587 0.3 1 98 14 14 SER CB C 65.119 0.3 1 99 14 14 SER N N 115.153 0.3 1 100 15 15 THR H H 8.504 0.020 1 101 15 15 THR HA H 4.475 0.020 1 102 15 15 THR HB H 3.906 0.020 1 103 15 15 THR HG2 H 1.090 0.020 1 104 15 15 THR C C 171.985 0.3 1 105 15 15 THR CA C 62.110 0.3 1 106 15 15 THR CB C 71.120 0.3 1 107 15 15 THR CG2 C 20.234 0.3 1 108 15 15 THR N N 118.451 0.3 1 109 16 16 ARG H H 8.652 0.020 1 110 16 16 ARG HA H 5.107 0.020 1 111 16 16 ARG HB2 H 1.518 0.020 1 112 16 16 ARG HB3 H 1.518 0.020 1 113 16 16 ARG HG2 H 0.943 0.020 1 114 16 16 ARG HG3 H 0.943 0.020 1 115 16 16 ARG HD2 H 2.374 0.020 2 116 16 16 ARG HD3 H 2.064 0.020 2 117 16 16 ARG C C 174.425 0.3 1 118 16 16 ARG CA C 54.860 0.3 1 119 16 16 ARG CB C 32.346 0.3 1 120 16 16 ARG CG C 26.902 0.3 1 121 16 16 ARG CD C 42.437 0.3 1 122 16 16 ARG N N 127.520 0.3 1 123 17 17 VAL H H 9.353 0.020 1 124 17 17 VAL HA H 4.080 0.020 1 125 17 17 VAL HB H 1.410 0.020 1 126 17 17 VAL HG1 H 0.595 0.020 2 127 17 17 VAL HG2 H 0.050 0.020 2 128 17 17 VAL C C 175.642 0.3 1 129 17 17 VAL CA C 61.114 0.3 1 130 17 17 VAL CB C 33.081 0.3 1 131 17 17 VAL CG1 C 19.415 0.3 1 132 17 17 VAL CG2 C 20.021 0.3 1 133 17 17 VAL N N 129.402 0.3 1 134 18 18 GLU H H 8.906 0.020 1 135 18 18 GLU HA H 4.292 0.020 1 136 18 18 GLU HB2 H 1.946 0.020 2 137 18 18 GLU HB3 H 2.069 0.020 2 138 18 18 GLU HG2 H 2.313 0.020 1 139 18 18 GLU HG3 H 2.313 0.020 1 140 18 18 GLU C C 178.689 0.3 1 141 18 18 GLU CA C 55.603 0.3 1 142 18 18 GLU CB C 27.590 0.3 1 143 18 18 GLU CG C 33.431 0.3 1 144 18 18 GLU N N 126.577 0.3 1 145 19 19 ALA H H 8.302 0.020 1 146 19 19 ALA HA H 4.124 0.020 1 147 19 19 ALA HB H 1.119 0.020 1 148 19 19 ALA C C 180.113 0.3 1 149 19 19 ALA CA C 55.017 0.3 1 150 19 19 ALA CB C 18.396 0.3 1 151 19 19 ALA N N 128.918 0.3 1 152 21 21 ASN H H 7.509 0.020 1 153 21 21 ASN HA H 5.079 0.020 1 154 21 21 ASN HB2 H 3.055 0.020 2 155 21 21 ASN HB3 H 2.580 0.020 2 156 21 21 ASN C C 175.641 0.3 1 157 21 21 ASN CA C 52.657 0.3 1 158 21 21 ASN CB C 39.083 0.3 1 159 21 21 ASN N N 119.108 0.3 1 160 22 22 MET H H 7.187 0.020 1 161 22 22 MET HA H 4.434 0.020 1 162 22 22 MET HB2 H 2.198 0.020 1 163 22 22 MET HB3 H 2.198 0.020 1 164 22 22 MET HG2 H 2.739 0.020 1 165 22 22 MET HG3 H 2.739 0.020 1 166 22 22 MET C C 175.441 0.3 1 167 22 22 MET CA C 56.109 0.3 1 168 22 22 MET CB C 33.594 0.3 1 169 22 22 MET CG C 32.180 0.3 1 170 22 22 MET N N 120.049 0.3 1 171 23 23 THR H H 9.433 0.020 1 172 23 23 THR HA H 4.329 0.020 1 173 23 23 THR HB H 4.173 0.020 1 174 23 23 THR HG2 H 1.219 0.020 1 175 23 23 THR C C 174.422 0.3 1 176 23 23 THR CA C 64.112 0.3 1 177 23 23 THR CB C 69.369 0.3 1 178 23 23 THR CG2 C 21.328 0.3 1 179 23 23 THR N N 120.948 0.3 1 180 24 24 LYS H H 9.005 0.020 1 181 24 24 LYS HA H 4.809 0.020 1 182 24 24 LYS HB2 H 1.771 0.020 2 183 24 24 LYS HB3 H 1.829 0.020 2 184 24 24 LYS HG2 H 1.393 0.020 1 185 24 24 LYS HG3 H 1.393 0.020 1 186 24 24 LYS HD2 H 1.671 0.020 2 187 24 24 LYS HD3 H 1.722 0.020 2 188 24 24 LYS HE2 H 3.010 0.020 1 189 24 24 LYS HE3 H 3.010 0.020 1 190 24 24 LYS C C 176.048 0.3 1 191 24 24 LYS CA C 57.366 0.3 1 192 24 24 LYS CB C 34.847 0.3 1 193 24 24 LYS CG C 24.840 0.3 1 194 24 24 LYS CD C 29.256 0.3 1 195 24 24 LYS CE C 41.547 0.3 1 196 24 24 LYS N N 127.730 0.3 1 197 25 25 SER H H 8.991 0.020 1 198 25 25 SER HA H 4.679 0.020 1 199 25 25 SER HB2 H 3.935 0.020 2 200 25 25 SER HB3 H 3.501 0.020 2 201 25 25 SER C C 174.018 0.3 1 202 25 25 SER CA C 57.608 0.3 1 203 25 25 SER CB C 64.369 0.3 1 204 25 25 SER N N 116.895 0.3 1 205 26 26 GLY H H 8.516 0.020 1 206 26 26 GLY HA2 H 5.255 0.020 2 207 26 26 GLY HA3 H 3.765 0.020 2 208 26 26 GLY C C 174.624 0.3 1 209 26 26 GLY CA C 44.354 0.3 1 210 26 26 GLY N N 114.228 0.3 1 211 27 27 GLN H H 7.915 0.020 1 212 27 27 GLN HA H 3.871 0.020 1 213 27 27 GLN HB2 H 1.694 0.020 2 214 27 27 GLN HB3 H 1.277 0.020 2 215 27 27 GLN HG2 H 1.847 0.020 2 216 27 27 GLN HG3 H 1.465 0.020 2 217 27 27 GLN C C 177.468 0.3 1 218 27 27 GLN CA C 58.612 0.3 1 219 27 27 GLN CB C 29.847 0.3 1 220 27 27 GLN CG C 33.134 0.3 1 221 27 27 GLN N N 117.983 0.3 1 222 28 28 TYR H H 9.433 0.020 1 223 28 28 TYR HA H 4.716 0.020 1 224 28 28 TYR HB2 H 4.105 0.020 2 225 28 28 TYR HB3 H 3.020 0.020 2 226 28 28 TYR HD1 H 7.122 0.020 1 227 28 28 TYR HD2 H 7.122 0.020 1 228 28 28 TYR HE1 H 6.678 0.020 1 229 28 28 TYR HE2 H 6.678 0.020 1 230 28 28 TYR C C 175.032 0.3 1 231 28 28 TYR CA C 58.114 0.3 1 232 28 28 TYR CB C 38.842 0.3 1 233 28 28 TYR CD1 C 133.318 0.3 1 234 28 28 TYR CD2 C 133.318 0.3 1 235 28 28 TYR CE1 C 117.858 0.3 1 236 28 28 TYR CE2 C 117.858 0.3 1 237 28 28 TYR N N 116.082 0.3 1 238 29 29 THR H H 7.366 0.020 1 239 29 29 THR HA H 4.417 0.020 1 240 29 29 THR HB H 3.794 0.020 1 241 29 29 THR HG2 H 1.160 0.020 1 242 29 29 THR C C 175.034 0.3 1 243 29 29 THR CA C 64.362 0.3 1 244 29 29 THR CB C 69.117 0.3 1 245 29 29 THR CG2 C 22.943 0.3 1 246 29 29 THR N N 115.948 0.3 1 247 30 30 GLY H H 8.333 0.020 1 248 30 30 GLY HA2 H 4.621 0.020 2 249 30 30 GLY HA3 H 4.188 0.020 2 250 30 30 GLY C C 171.579 0.3 1 251 30 30 GLY CA C 44.851 0.3 1 252 30 30 GLY N N 111.963 0.3 1 253 31 31 ASN H H 8.843 0.020 1 254 31 31 ASN HA H 5.375 0.020 1 255 31 31 ASN HB2 H 2.949 0.020 2 256 31 31 ASN HB3 H 2.674 0.020 2 257 31 31 ASN C C 176.049 0.3 1 258 31 31 ASN CA C 53.360 0.3 1 259 31 31 ASN CB C 39.346 0.3 1 260 31 31 ASN N N 119.259 0.3 1 261 32 32 ILE H H 8.186 0.020 1 262 32 32 ILE HA H 4.592 0.020 1 263 32 32 ILE HB H 1.647 0.020 1 264 32 32 ILE HG12 H 0.215 0.020 2 265 32 32 ILE HG13 H 1.113 0.020 2 266 32 32 ILE HG2 H 0.572 0.020 1 267 32 32 ILE HD1 H -0.048 0.020 1 268 32 32 ILE C C 174.829 0.3 1 269 32 32 ILE CA C 60.360 0.3 1 270 32 32 ILE CB C 42.850 0.3 1 271 32 32 ILE CG1 C 24.129 0.3 1 272 32 32 ILE CG2 C 19.070 0.3 1 273 32 32 ILE CD1 C 13.201 0.3 1 274 32 32 ILE N N 114.369 0.3 1 275 33 33 SER H H 8.716 0.020 1 276 33 33 SER HA H 4.668 0.020 1 277 33 33 SER HB2 H 3.659 0.020 2 278 33 33 SER HB3 H 3.759 0.020 2 279 33 33 SER C C 173.408 0.3 1 280 33 33 SER CA C 58.111 0.3 1 281 33 33 SER CB C 64.866 0.3 1 282 33 33 SER N N 112.833 0.3 1 283 34 34 SER H H 7.054 0.020 1 284 34 34 SER HA H 4.352 0.020 1 285 34 34 SER HB2 H 3.472 0.020 1 286 34 34 SER HB3 H 3.472 0.020 1 287 34 34 SER C C 172.796 0.3 1 288 34 34 SER CA C 55.113 0.3 1 289 34 34 SER CB C 64.614 0.3 1 290 34 34 SER N N 117.083 0.3 1 291 36 36 PHE H H 6.700 0.020 1 292 36 36 PHE HA H 4.487 0.020 1 293 36 36 PHE HB2 H 3.079 0.020 2 294 36 36 PHE HB3 H 2.979 0.020 2 295 36 36 PHE HD1 H 6.497 0.020 1 296 36 36 PHE HD2 H 6.497 0.020 1 297 36 36 PHE C C 173.414 0.3 1 298 36 36 PHE CA C 52.864 0.3 1 299 36 36 PHE CB C 39.256 0.3 1 300 36 36 PHE CD1 C 131.625 0.3 1 301 36 36 PHE CD2 C 131.625 0.3 1 302 36 36 PHE N N 117.783 0.3 1 303 37 37 ASN H H 8.687 0.020 1 304 37 37 ASN HA H 5.155 0.020 1 305 37 37 ASN HB2 H 2.791 0.020 2 306 37 37 ASN HB3 H 2.826 0.020 2 307 37 37 ASN C C 175.437 0.3 1 308 37 37 ASN CA C 53.108 0.3 1 309 37 37 ASN CB C 37.597 0.3 1 310 37 37 ASN N N 116.249 0.3 1 311 38 38 GLY H H 8.602 0.020 1 312 38 38 GLY HA2 H 4.792 0.020 2 313 38 38 GLY HA3 H 4.485 0.020 2 314 38 38 GLY C C 172.190 0.3 1 315 38 38 GLY CA C 46.590 0.3 1 316 38 38 GLY N N 119.191 0.3 1 317 39 39 VAL H H 8.947 0.020 1 318 39 39 VAL HA H 5.119 0.020 1 319 39 39 VAL HB H 1.747 0.020 1 320 39 39 VAL HG1 H 0.808 0.020 2 321 39 39 VAL HG2 H 0.732 0.020 2 322 39 39 VAL C C 172.196 0.3 1 323 39 39 VAL CA C 59.358 0.3 1 324 39 39 VAL CB C 36.345 0.3 1 325 39 39 VAL CG1 C 21.411 0.3 1 326 39 39 VAL CG2 C 20.256 0.3 1 327 39 39 VAL N N 119.138 0.3 1 328 40 40 ALA H H 9.117 0.020 1 329 40 40 ALA HA H 5.302 0.020 1 330 40 40 ALA HB H 0.796 0.020 1 331 40 40 ALA C C 173.813 0.3 1 332 40 40 ALA CA C 50.352 0.3 1 333 40 40 ALA CB C 22.837 0.3 1 334 40 40 ALA N N 125.932 0.3 1 335 41 41 LEU H H 8.945 0.020 1 336 41 41 LEU HA H 4.633 0.020 1 337 41 41 LEU HB2 H 2.069 0.020 2 338 41 41 LEU HB3 H 1.449 0.020 2 339 41 41 LEU HG H 1.602 0.020 1 340 41 41 LEU HD1 H 0.855 0.020 2 341 41 41 LEU HD2 H 0.913 0.020 2 342 41 41 LEU C C 176.252 0.3 1 343 41 41 LEU CA C 53.608 0.3 1 344 41 41 LEU CB C 41.629 0.3 1 345 41 41 LEU CG C 27.049 0.3 1 346 41 41 LEU CD1 C 23.983 0.3 1 347 41 41 LEU CD2 C 26.607 0.3 1 348 41 41 LEU N N 119.852 0.3 1 349 42 42 TYR H H 9.687 0.020 1 350 42 42 TYR HA H 4.559 0.020 1 351 42 42 TYR HB2 H 2.926 0.020 2 352 42 42 TYR HB3 H 2.679 0.020 2 353 42 42 TYR HD1 H 7.060 0.020 1 354 42 42 TYR HD2 H 7.060 0.020 1 355 42 42 TYR HE1 H 6.732 0.020 1 356 42 42 TYR HE2 H 6.732 0.020 1 357 42 42 TYR C C 176.053 0.3 1 358 42 42 TYR CA C 60.356 0.3 1 359 42 42 TYR CB C 39.847 0.3 1 360 42 42 TYR CD1 C 133.838 0.3 1 361 42 42 TYR CD2 C 133.838 0.3 1 362 42 42 TYR CE1 C 118.162 0.3 1 363 42 42 TYR CE2 C 118.162 0.3 1 364 42 42 TYR N N 125.411 0.3 1 365 43 43 ALA H H 8.982 0.020 1 366 43 43 ALA HA H 4.492 0.020 1 367 43 43 ALA HB H 1.412 0.020 1 368 43 43 ALA C C 175.642 0.3 1 369 43 43 ALA CA C 49.591 0.3 1 370 43 43 ALA CB C 23.095 0.3 1 371 43 43 ALA N N 125.845 0.3 1 372 44 44 ASN H H 8.473 0.020 1 373 44 44 ASN HA H 4.638 0.020 1 374 44 44 ASN HB2 H 2.509 0.020 1 375 44 44 ASN HB3 H 2.509 0.020 1 376 44 44 ASN C C 178.488 0.3 1 377 44 44 ASN CA C 54.624 0.3 1 378 44 44 ASN CB C 37.097 0.3 1 379 44 44 ASN N N 116.389 0.3 1 380 45 45 ASN H H 9.389 0.020 1 381 45 45 ASN HA H 4.088 0.020 1 382 45 45 ASN HB2 H 3.389 0.020 2 383 45 45 ASN HB3 H 2.996 0.020 2 384 45 45 ASN C C 174.627 0.3 1 385 45 45 ASN CA C 56.346 0.3 1 386 45 45 ASN CB C 37.095 0.3 1 387 45 45 ASN N N 114.523 0.3 1 388 46 46 ASP H H 8.410 0.020 1 389 46 46 ASP HA H 5.159 0.020 1 390 46 46 ASP HB2 H 3.195 0.020 2 391 46 46 ASP HB3 H 3.079 0.020 2 392 46 46 ASP C C 175.440 0.3 1 393 46 46 ASP CA C 56.119 0.3 1 394 46 46 ASP CB C 41.595 0.3 1 395 46 46 ASP N N 123.410 0.3 1 396 47 47 SER H H 8.550 0.020 1 397 47 47 SER HA H 5.631 0.020 1 398 47 47 SER HB2 H 3.982 0.020 2 399 47 47 SER HB3 H 3.554 0.020 2 400 47 47 SER C C 173.209 0.3 1 401 47 47 SER CA C 56.610 0.3 1 402 47 47 SER CB C 68.370 0.3 1 403 47 47 SER N N 117.441 0.3 1 404 48 48 VAL H H 8.319 0.020 1 405 48 48 VAL HA H 5.378 0.020 1 406 48 48 VAL HB H 2.082 0.020 1 407 48 48 VAL HG1 H 0.961 0.020 1 408 48 48 VAL HG2 H 0.961 0.020 1 409 48 48 VAL C C 175.035 0.3 1 410 48 48 VAL CA C 58.859 0.3 1 411 48 48 VAL CB C 34.843 0.3 1 412 48 48 VAL CG1 C 24.755 0.3 1 413 48 48 VAL CG2 C 20.605 0.3 1 414 48 48 VAL N N 108.377 0.3 1 415 49 49 LYS H H 8.977 0.020 1 416 49 49 LYS HA H 5.918 0.020 1 417 49 49 LYS HB2 H 1.664 0.020 2 418 49 49 LYS HB3 H 1.608 0.020 2 419 49 49 LYS HG2 H 1.107 0.020 2 420 49 49 LYS HG3 H 1.189 0.020 2 421 49 49 LYS HD2 H 1.342 0.020 2 422 49 49 LYS HD3 H 1.389 0.020 2 423 49 49 LYS HE2 H 2.639 0.020 2 424 49 49 LYS HE3 H 2.610 0.020 2 425 49 49 LYS C C 174.627 0.3 1 426 49 49 LYS CA C 54.358 0.3 1 427 49 49 LYS CB C 37.597 0.3 1 428 49 49 LYS CG C 22.937 0.3 1 429 49 49 LYS CD C 29.807 0.3 1 430 49 49 LYS CE C 41.547 0.3 1 431 49 49 LYS N N 117.030 0.3 1 432 50 50 TYR H H 9.174 0.020 1 433 50 50 TYR HA H 4.815 0.020 1 434 50 50 TYR HB2 H 3.178 0.020 2 435 50 50 TYR HB3 H 3.091 0.020 2 436 50 50 TYR HD1 H 7.004 0.020 1 437 50 50 TYR HD2 H 7.004 0.020 1 438 50 50 TYR HE1 H 6.499 0.020 1 439 50 50 TYR HE2 H 6.499 0.020 1 440 50 50 TYR C C 171.985 0.3 1 441 50 50 TYR CA C 57.367 0.3 1 442 50 50 TYR CB C 40.108 0.3 1 443 50 50 TYR CD1 C 132.969 0.3 1 444 50 50 TYR CD2 C 132.969 0.3 1 445 50 50 TYR CE1 C 117.262 0.3 1 446 50 50 TYR CE2 C 117.262 0.3 1 447 50 50 TYR N N 119.231 0.3 1 448 51 51 THR H H 8.461 0.020 1 449 51 51 THR HA H 4.345 0.020 1 450 51 51 THR HB H 3.784 0.020 1 451 51 51 THR HG2 H 0.814 0.020 1 452 51 51 THR C C 171.375 0.3 1 453 51 51 THR CA C 62.625 0.3 1 454 51 51 THR CB C 69.117 0.3 1 455 51 51 THR CG2 C 21.003 0.3 1 456 51 51 THR N N 117.556 0.3 1 457 52 52 GLN H H 8.419 0.020 1 458 52 52 GLN HA H 4.192 0.020 1 459 52 52 GLN HB2 H 1.298 0.020 1 460 52 52 GLN HB3 H 1.298 0.020 1 461 52 52 GLN C C 172.797 0.3 1 462 52 52 GLN CA C 52.112 0.3 1 463 52 52 GLN CB C 32.755 0.3 1 464 52 52 GLN N N 129.576 0.3 1 465 53 53 TYR H H 8.531 0.020 1 466 53 53 TYR HA H 4.427 0.020 1 467 53 53 TYR HB2 H 2.944 0.020 2 468 53 53 TYR HB3 H 2.690 0.020 2 469 53 53 TYR HD1 H 6.909 0.020 1 470 53 53 TYR HD2 H 6.909 0.020 1 471 53 53 TYR HE1 H 6.746 0.020 1 472 53 53 TYR HE2 H 6.746 0.020 1 473 53 53 TYR C C 175.847 0.3 1 474 53 53 TYR CA C 58.859 0.3 1 475 53 53 TYR CB C 38.341 0.3 1 476 53 53 TYR CD1 C 132.583 0.3 1 477 53 53 TYR CD2 C 132.583 0.3 1 478 53 53 TYR CE1 C 117.917 0.3 1 479 53 53 TYR CE2 C 117.917 0.3 1 480 53 53 TYR N N 126.579 0.3 1 481 54 54 PHE H H 8.026 0.020 1 482 54 54 PHE HA H 5.090 0.020 1 483 54 54 PHE HB2 H 2.898 0.020 1 484 54 54 PHE HB3 H 2.898 0.020 1 485 54 54 PHE HD1 H 7.074 0.020 1 486 54 54 PHE HD2 H 7.074 0.020 1 487 54 54 PHE HE1 H 6.710 0.020 1 488 54 54 PHE HE2 H 6.710 0.020 1 489 54 54 PHE HZ H 6.416 0.020 1 490 54 54 PHE C C 174.829 0.3 1 491 54 54 PHE CA C 56.360 0.3 1 492 54 54 PHE CB C 42.382 0.3 1 493 54 54 PHE CD1 C 132.887 0.3 1 494 54 54 PHE CD2 C 132.887 0.3 1 495 54 54 PHE CZ C 129.143 0.3 1 496 54 54 PHE N N 127.954 0.3 1 497 56 56 THR H H 7.799 0.020 1 498 56 56 THR HA H 4.780 0.020 1 499 56 56 THR HB H 4.416 0.020 1 500 56 56 THR HG2 H 1.207 0.020 1 501 56 56 THR C C 175.642 0.3 1 502 56 56 THR CA C 60.612 0.3 1 503 56 56 THR CB C 71.120 0.3 1 504 56 56 THR CG2 C 21.775 0.3 1 505 56 56 THR N N 112.333 0.3 1 506 57 57 SER H H 8.167 0.020 1 507 57 57 SER HA H 3.589 0.020 1 508 57 57 SER HB2 H 3.993 0.020 2 509 57 57 SER HB3 H 3.640 0.020 2 510 57 57 SER C C 172.798 0.3 1 511 57 57 SER CA C 60.381 0.3 1 512 57 57 SER CB C 65.865 0.3 1 513 57 57 SER N N 112.557 0.3 1 514 58 58 THR H H 7.113 0.020 1 515 58 58 THR HA H 5.132 0.020 1 516 58 58 THR HB H 3.513 0.020 1 517 58 58 THR HG2 H 0.867 0.020 1 518 58 58 THR C C 173.203 0.3 1 519 58 58 THR CA C 61.676 0.3 1 520 58 58 THR CB C 70.620 0.3 1 521 58 58 THR CG2 C 21.188 0.3 1 522 58 58 THR N N 113.555 0.3 1 523 59 59 HIS H H 8.857 0.020 1 524 59 59 HIS HA H 4.803 0.020 1 525 59 59 HIS HB2 H 2.808 0.020 2 526 59 59 HIS HB3 H 2.251 0.020 2 527 59 59 HIS HD2 H 6.573 0.020 1 528 59 59 HIS HE1 H 7.965 0.020 1 529 59 59 HIS C C 173.814 0.3 1 530 59 59 HIS CA C 57.111 0.3 1 531 59 59 HIS CB C 35.844 0.3 1 532 59 59 HIS CD2 C 116.594 0.3 1 533 59 59 HIS CE1 C 138.818 0.3 1 534 59 59 HIS N N 123.733 0.3 1 535 60 60 SER H H 8.930 0.020 1 536 60 60 SER HA H 5.484 0.020 1 537 60 60 SER HB2 H 3.829 0.020 2 538 60 60 SER HB3 H 3.724 0.020 2 539 60 60 SER C C 173.612 0.3 1 540 60 60 SER CA C 57.360 0.3 1 541 60 60 SER CB C 64.611 0.3 1 542 60 60 SER N N 114.607 0.3 1 543 61 61 PHE H H 9.204 0.020 1 544 61 61 PHE HA H 5.302 0.020 1 545 61 61 PHE HB2 H 3.096 0.020 1 546 61 61 PHE HB3 H 3.096 0.020 1 547 61 61 PHE HD1 H 7.248 0.020 1 548 61 61 PHE HD2 H 7.248 0.020 1 549 61 61 PHE HE1 H 7.233 0.020 1 550 61 61 PHE HE2 H 7.233 0.020 1 551 61 61 PHE HZ H 6.726 0.020 1 552 61 61 PHE C C 174.221 0.3 1 553 61 61 PHE CA C 57.348 0.3 1 554 61 61 PHE CB C 43.104 0.3 1 555 61 61 PHE CD1 C 131.952 0.3 1 556 61 61 PHE CD2 C 131.952 0.3 1 557 61 61 PHE CE1 C 131.000 0.3 1 558 61 61 PHE CE2 C 131.000 0.3 1 559 61 61 PHE CZ C 128.911 0.3 1 560 61 61 PHE N N 122.508 0.3 1 561 62 62 SER H H 9.798 0.020 1 562 62 62 SER HA H 5.707 0.020 1 563 62 62 SER HB2 H 3.684 0.020 1 564 62 62 SER HB3 H 3.684 0.020 1 565 62 62 SER C C 170.970 0.3 1 566 62 62 SER CA C 57.368 0.3 1 567 62 62 SER CB C 64.864 0.3 1 568 62 62 SER N N 120.313 0.3 1 569 63 63 LEU H H 9.126 0.020 1 570 63 63 LEU HA H 4.966 0.020 1 571 63 63 LEU HB2 H 1.237 0.020 1 572 63 63 LEU HB3 H 1.237 0.020 1 573 63 63 LEU HG H 0.949 0.020 1 574 63 63 LEU HD1 H 0.620 0.020 2 575 63 63 LEU HD2 H 0.397 0.020 2 576 63 63 LEU C C 174.627 0.3 1 577 63 63 LEU CA C 52.620 0.3 1 578 63 63 LEU CB C 45.477 0.3 1 579 63 63 LEU CG C 25.859 0.3 1 580 63 63 LEU CD1 C 24.729 0.3 1 581 63 63 LEU CD2 C 26.178 0.3 1 582 63 63 LEU N N 127.854 0.3 1 583 64 64 ARG H H 7.646 0.020 1 584 64 64 ARG HA H 5.242 0.020 1 585 64 64 ARG HB2 H 1.015 0.020 1 586 64 64 ARG HB3 H 1.015 0.020 1 587 64 64 ARG HG2 H 0.757 0.020 1 588 64 64 ARG HG3 H 0.757 0.020 1 589 64 64 ARG HD2 H 3.250 0.020 2 590 64 64 ARG HD3 H 2.721 0.020 2 591 64 64 ARG C C 174.422 0.3 1 592 64 64 ARG CA C 53.594 0.3 1 593 64 64 ARG CB C 29.590 0.3 1 594 64 64 ARG CG C 28.828 0.3 1 595 64 64 ARG CD C 43.015 0.3 1 596 64 64 ARG N N 126.579 0.3 1 597 65 65 GLY H H 8.744 0.020 1 598 65 65 GLY HA2 H 4.012 0.020 2 599 65 65 GLY HA3 H 2.493 0.020 2 600 65 65 GLY C C 169.344 0.3 1 601 65 65 GLY CA C 45.600 0.3 1 602 65 65 GLY N N 117.635 0.3 1 603 66 66 ALA H H 8.622 0.020 1 604 66 66 ALA HA H 4.669 0.020 1 605 66 66 ALA HB H 1.201 0.020 1 606 66 66 ALA C C 175.438 0.3 1 607 66 66 ALA CA C 51.983 0.3 1 608 66 66 ALA CB C 23.091 0.3 1 609 66 66 ALA N N 118.798 0.3 1 610 67 67 SER H H 7.323 0.020 1 611 67 67 SER HA H 4.833 0.020 1 612 67 67 SER HB2 H 3.854 0.020 2 613 67 67 SER HB3 H 3.724 0.020 2 614 67 67 SER C C 174.423 0.3 1 615 67 67 SER CA C 54.984 0.3 1 616 67 67 SER CB C 63.365 0.3 1 617 67 67 SER N N 111.572 0.3 1 618 68 68 ASN H H 8.618 0.020 1 619 68 68 ASN HA H 4.021 0.020 1 620 68 68 ASN HB2 H 2.884 0.020 2 621 68 68 ASN HB3 H 1.817 0.020 2 622 68 68 ASN C C 174.830 0.3 1 623 68 68 ASN CA C 54.601 0.3 1 624 68 68 ASN CB C 37.596 0.3 1 625 68 68 ASN N N 119.675 0.3 1 626 69 69 ASN H H 8.483 0.020 1 627 69 69 ASN HA H 4.604 0.020 1 628 69 69 ASN HB2 H 3.220 0.020 2 629 69 69 ASN HB3 H 2.685 0.020 2 630 69 69 ASN C C 172.799 0.3 1 631 69 69 ASN CA C 51.857 0.3 1 632 69 69 ASN CB C 38.094 0.3 1 633 69 69 ASN N N 123.906 0.3 1 634 70 70 ALA H H 7.572 0.020 1 635 70 70 ALA HA H 4.316 0.020 1 636 70 70 ALA HB H 1.360 0.020 1 637 70 70 ALA C C 178.894 0.3 1 638 70 70 ALA CA C 53.109 0.3 1 639 70 70 ALA CB C 19.084 0.3 1 640 70 70 ALA N N 114.633 0.3 1 641 71 71 ASN H H 8.549 0.020 1 642 71 71 ASN HA H 4.598 0.020 1 643 71 71 ASN HB2 H 3.272 0.020 2 644 71 71 ASN HB3 H 2.814 0.020 2 645 71 71 ASN C C 173.613 0.3 1 646 71 71 ASN CA C 52.863 0.3 1 647 71 71 ASN CB C 38.840 0.3 1 648 71 71 ASN N N 117.298 0.3 1 649 72 72 MET H H 8.046 0.020 1 650 72 72 MET HA H 4.698 0.020 1 651 72 72 MET HB2 H 1.852 0.020 2 652 72 72 MET HB3 H 1.888 0.020 2 653 72 72 MET HG2 H 2.163 0.020 1 654 72 72 MET HG3 H 2.163 0.020 1 655 72 72 MET C C 173.817 0.3 1 656 72 72 MET CA C 54.608 0.3 1 657 72 72 MET CB C 32.595 0.3 1 658 72 72 MET CG C 30.715 0.3 1 659 72 72 MET N N 119.193 0.3 1 660 73 73 ALA H H 8.285 0.020 1 661 73 73 ALA HA H 1.964 0.020 1 662 73 73 ALA HB H 1.037 0.020 1 663 73 73 ALA C C 175.643 0.3 1 664 73 73 ALA CA C 49.854 0.3 1 665 73 73 ALA CB C 20.090 0.3 1 666 73 73 ALA N N 129.756 0.3 1 667 75 75 VAL H H 8.427 0.020 1 668 75 75 VAL HA H 4.199 0.020 1 669 75 75 VAL HB H 1.747 0.020 1 670 75 75 VAL HG1 H 0.679 0.020 2 671 75 75 VAL HG2 H 0.843 0.020 2 672 75 75 VAL C C 173.609 0.3 1 673 75 75 VAL CA C 61.087 0.3 1 674 75 75 VAL CB C 36.594 0.3 1 675 75 75 VAL CG1 C 21.413 0.3 1 676 75 75 VAL CG2 C 21.780 0.3 1 677 75 75 VAL N N 122.930 0.3 1 678 76 76 ASP H H 9.396 0.020 1 679 76 76 ASP HA H 5.161 0.020 1 680 76 76 ASP HB2 H 2.333 0.020 2 681 76 76 ASP HB3 H 2.826 0.020 2 682 76 76 ASP C C 174.424 0.3 1 683 76 76 ASP CA C 54.446 0.3 1 684 76 76 ASP CB C 41.100 0.3 1 685 76 76 ASP N N 128.754 0.3 1 686 77 77 LEU H H 8.393 0.020 1 687 77 77 LEU HA H 4.991 0.020 1 688 77 77 LEU HB2 H 1.348 0.020 1 689 77 77 LEU HB3 H 1.348 0.020 1 690 77 77 LEU HG H 0.940 0.020 1 691 77 77 LEU HD1 H 0.192 0.020 2 692 77 77 LEU HD2 H 0.732 0.020 2 693 77 77 LEU C C 174.749 0.3 1 694 77 77 LEU CA C 53.103 0.3 1 695 77 77 LEU CB C 43.475 0.3 1 696 77 77 LEU CG C 27.504 0.3 1 697 77 77 LEU CD1 C 26.309 0.3 1 698 77 77 LEU CD2 C 23.096 0.3 1 699 77 77 LEU N N 120.075 0.3 1 700 78 78 LYS H H 9.628 0.020 1 701 78 78 LYS HA H 5.289 0.020 1 702 78 78 LYS HB2 H 1.689 0.020 2 703 78 78 LYS HB3 H 1.396 0.020 2 704 78 78 LYS HG2 H 1.137 0.020 1 705 78 78 LYS HG3 H 1.137 0.020 1 706 78 78 LYS HD2 H 1.344 0.020 2 707 78 78 LYS HD3 H 1.658 0.020 2 708 78 78 LYS HE2 H 2.638 0.020 1 709 78 78 LYS HE3 H 2.638 0.020 1 710 78 78 LYS C C 175.643 0.3 1 711 78 78 LYS CA C 54.615 0.3 1 712 78 78 LYS CB C 35.096 0.3 1 713 78 78 LYS CG C 24.567 0.3 1 714 78 78 LYS CD C 29.533 0.3 1 715 78 78 LYS CE C 41.263 0.3 1 716 78 78 LYS N N 127.594 0.3 1 717 79 79 ILE H H 8.316 0.020 1 718 79 79 ILE HA H 5.021 0.020 1 719 79 79 ILE HB H 1.376 0.020 1 720 79 79 ILE HG12 H 1.201 0.020 2 721 79 79 ILE HG13 H 0.820 0.020 2 722 79 79 ILE HG2 H 0.743 0.020 1 723 79 79 ILE HD1 H 0.192 0.020 1 724 79 79 ILE C C 178.283 0.3 1 725 79 79 ILE CA C 60.361 0.3 1 726 79 79 ILE CB C 40.845 0.3 1 727 79 79 ILE CG1 C 26.684 0.3 1 728 79 79 ILE CG2 C 17.284 0.3 1 729 79 79 ILE CD1 C 15.558 0.3 1 730 79 79 ILE N N 117.899 0.3 1 731 80 80 GLY H H 9.600 0.020 1 732 80 80 GLY HA2 H 4.316 0.020 2 733 80 80 GLY HA3 H 3.957 0.020 2 734 80 80 GLY C C 175.844 0.3 1 735 80 80 GLY CA C 47.590 0.3 1 736 80 80 GLY N N 119.712 0.3 1 737 81 81 GLY H H 9.779 0.020 1 738 81 81 GLY HA2 H 4.234 0.020 2 739 81 81 GLY HA3 H 3.566 0.020 2 740 81 81 GLY C C 173.408 0.3 1 741 81 81 GLY CA C 44.852 0.3 1 742 81 81 GLY N N 106.324 0.3 1 743 82 82 GLN H H 7.434 0.020 1 744 82 82 GLN HA H 4.662 0.020 1 745 82 82 GLN HB2 H 2.069 0.020 2 746 82 82 GLN HB3 H 1.917 0.020 2 747 82 82 GLN HG2 H 2.351 0.020 2 748 82 82 GLN HG3 H 2.262 0.020 2 749 82 82 GLN C C 175.640 0.3 1 750 82 82 GLN CA C 53.857 0.3 1 751 82 82 GLN CB C 31.074 0.3 1 752 82 82 GLN CG C 33.134 0.3 1 753 82 82 GLN N N 119.149 0.3 1 754 83 83 THR H H 9.102 0.020 1 755 83 83 THR HA H 4.380 0.020 1 756 83 83 THR HB H 4.016 0.020 1 757 83 83 THR HG2 H 1.101 0.020 1 758 83 83 THR C C 175.436 0.3 1 759 83 83 THR CA C 65.118 0.3 1 760 83 83 THR CB C 68.121 0.3 1 761 83 83 THR CG2 C 21.417 0.3 1 762 83 83 THR N N 123.060 0.3 1 763 84 84 LYS H H 9.566 0.020 1 764 84 84 LYS HA H 4.562 0.020 1 765 84 84 LYS HB2 H 1.242 0.020 1 766 84 84 LYS HB3 H 1.242 0.020 1 767 84 84 LYS HG2 H 1.301 0.020 1 768 84 84 LYS HG3 H 1.301 0.020 1 769 84 84 LYS HD2 H 1.100 0.020 1 770 84 84 LYS HD3 H 1.100 0.020 1 771 84 84 LYS HE2 H 3.003 0.020 1 772 84 84 LYS HE3 H 3.003 0.020 1 773 84 84 LYS C C 175.645 0.3 1 774 84 84 LYS CA C 54.134 0.3 1 775 84 84 LYS CB C 33.595 0.3 1 776 84 84 LYS CD C 26.028 0.3 1 777 84 84 LYS CE C 44.041 0.3 1 778 84 84 LYS N N 126.110 0.3 1 779 85 85 GLY H H 7.293 0.020 1 780 85 85 GLY HA2 H 4.074 0.020 2 781 85 85 GLY HA3 H 3.888 0.020 2 782 85 85 GLY C C 169.955 0.3 1 783 85 85 GLY CA C 44.855 0.3 1 784 85 85 GLY N N 105.121 0.3 1 785 86 86 THR H H 7.929 0.020 1 786 86 86 THR HA H 4.657 0.020 1 787 86 86 THR HB H 3.190 0.020 1 788 86 86 THR HG2 H 0.345 0.020 1 789 86 86 THR C C 170.767 0.3 1 790 86 86 THR CA C 61.869 0.3 1 791 86 86 THR CB C 73.112 0.3 1 792 86 86 THR CG2 C 21.770 0.3 1 793 86 86 THR N N 116.218 0.3 1 794 87 87 PHE H H 9.295 0.020 1 795 87 87 PHE HA H 3.941 0.020 1 796 87 87 PHE HB2 H 2.585 0.020 2 797 87 87 PHE HB3 H 2.445 0.020 2 798 87 87 PHE HD1 H 7.312 0.020 1 799 87 87 PHE HD2 H 7.312 0.020 1 800 87 87 PHE HE1 H 7.434 0.020 1 801 87 87 PHE HE2 H 7.434 0.020 1 802 87 87 PHE HZ H 6.942 0.020 1 803 87 87 PHE C C 173.204 0.3 1 804 87 87 PHE CA C 56.609 0.3 1 805 87 87 PHE CB C 41.286 0.3 1 806 87 87 PHE CD1 C 133.534 0.3 1 807 87 87 PHE CD2 C 133.534 0.3 1 808 87 87 PHE CE1 C 131.779 0.3 1 809 87 87 PHE CE2 C 131.779 0.3 1 810 87 87 PHE CZ C 128.144 0.3 1 811 87 87 PHE N N 122.706 0.3 1 812 88 88 TYR HA H 4.444 0.020 1 813 88 88 TYR HB2 H 3.015 0.020 1 814 88 88 TYR HD1 H 6.535 0.020 1 815 88 88 TYR HD2 H 6.535 0.020 1 816 88 88 TYR HE1 H 6.515 0.020 1 817 88 88 TYR HE2 H 6.515 0.020 1 818 88 88 TYR CA C 56.126 0.3 1 819 88 88 TYR CB C 40.503 0.3 1 820 88 88 TYR CD1 C 133.182 0.3 1 821 88 88 TYR CD2 C 133.182 0.3 1 822 88 88 TYR CE1 C 117.290 0.3 1 823 88 88 TYR CE2 C 117.290 0.3 1 824 89 89 PHE H H 8.318 0.020 1 825 89 89 PHE HA H 4.563 0.020 1 826 89 89 PHE HB2 H 3.231 0.020 2 827 89 89 PHE HB3 H 2.417 0.020 2 828 89 89 PHE HD1 H 6.749 0.020 1 829 89 89 PHE HD2 H 6.749 0.020 1 830 89 89 PHE HE1 H 6.572 0.020 1 831 89 89 PHE HE2 H 6.572 0.020 1 832 89 89 PHE HZ H 7.056 0.020 1 833 89 89 PHE C C 174.159 0.3 1 834 89 89 PHE CA C 56.610 0.3 1 835 89 89 PHE CB C 40.351 0.3 1 836 89 89 PHE CD1 C 131.950 0.3 1 837 89 89 PHE CD2 C 131.950 0.3 1 838 89 89 PHE CE1 C 130.678 0.3 1 839 89 89 PHE CE2 C 130.678 0.3 1 840 89 89 PHE CZ C 130.382 0.3 1 841 89 89 PHE N N 119.054 0.3 1 842 90 90 GLY H H 8.746 0.020 1 843 90 90 GLY HA2 H 4.352 0.020 2 844 90 90 GLY HA3 H 3.484 0.020 2 845 90 90 GLY C C 174.018 0.3 1 846 90 90 GLY CA C 46.604 0.3 1 847 90 90 GLY N N 113.600 0.3 1 848 91 91 GLY H H 7.366 0.020 1 849 91 91 GLY HA2 H 4.475 0.020 2 850 91 91 GLY HA3 H 4.376 0.020 2 851 91 91 GLY C C 175.644 0.3 1 852 91 91 GLY CA C 45.127 0.3 1 853 91 91 GLY N N 112.151 0.3 1 854 92 92 SER H H 7.998 0.020 1 855 92 92 SER HA H 4.850 0.020 1 856 92 92 SER HB2 H 3.278 0.020 1 857 92 92 SER HB3 H 3.278 0.020 1 858 92 92 SER C C 176.658 0.3 1 859 92 92 SER CA C 58.857 0.3 1 860 92 92 SER CB C 63.865 0.3 1 861 92 92 SER N N 113.164 0.3 1 862 93 93 SER H H 8.349 0.020 1 863 93 93 SER HA H 4.809 0.020 1 864 93 93 SER HB2 H 3.900 0.020 2 865 93 93 SER HB3 H 3.853 0.020 2 866 93 93 SER C C 172.392 0.3 1 867 93 93 SER CA C 56.363 0.3 1 868 93 93 SER CB C 62.834 0.3 1 869 93 93 SER N N 121.598 0.3 1 870 95 95 ALA H H 9.464 0.020 1 871 95 95 ALA HA H 4.779 0.020 1 872 95 95 ALA HB H 1.630 0.020 1 873 95 95 ALA C C 174.628 0.3 1 874 95 95 ALA CA C 51.293 0.3 1 875 95 95 ALA CB C 23.586 0.3 1 876 95 95 ALA N N 127.229 0.3 1 877 96 96 VAL H H 8.549 0.020 1 878 96 96 VAL HA H 4.874 0.020 1 879 96 96 VAL HB H 1.917 0.020 1 880 96 96 VAL HG1 H 0.826 0.020 2 881 96 96 VAL HG2 H 0.744 0.020 2 882 96 96 VAL C C 175.796 0.3 1 883 96 96 VAL CA C 61.608 0.3 1 884 96 96 VAL CB C 32.833 0.3 1 885 96 96 VAL CG1 C 21.395 0.3 1 886 96 96 VAL CG2 C 21.984 0.3 1 887 96 96 VAL N N 118.485 0.3 1 888 97 97 TYR H H 9.062 0.020 1 889 97 97 TYR HA H 4.850 0.020 1 890 97 97 TYR HB2 H 3.134 0.020 2 891 97 97 TYR HB3 H 2.791 0.020 2 892 97 97 TYR HD1 H 7.295 0.020 1 893 97 97 TYR HD2 H 7.295 0.020 1 894 97 97 TYR HE1 H 6.943 0.020 1 895 97 97 TYR HE2 H 6.943 0.020 1 896 97 97 TYR C C 174.627 0.3 1 897 97 97 TYR CA C 57.364 0.3 1 898 97 97 TYR CB C 41.600 0.3 1 899 97 97 TYR CD1 C 134.181 0.3 1 900 97 97 TYR CD2 C 134.181 0.3 1 901 97 97 TYR CE1 C 118.710 0.3 1 902 97 97 TYR CE2 C 118.710 0.3 1 903 97 97 TYR N N 131.928 0.3 1 904 98 98 THR H H 8.413 0.020 1 905 98 98 THR HA H 5.437 0.020 1 906 98 98 THR HB H 3.712 0.020 1 907 98 98 THR HG2 H 0.966 0.020 1 908 98 98 THR C C 172.594 0.3 1 909 98 98 THR CA C 62.364 0.3 1 910 98 98 THR CB C 71.371 0.3 1 911 98 98 THR CG2 C 21.184 0.3 1 912 98 98 THR N N 125.450 0.3 1 913 99 99 LEU H H 9.393 0.020 1 914 99 99 LEU HA H 4.615 0.020 1 915 99 99 LEU HB2 H 1.709 0.020 2 916 99 99 LEU HB3 H 1.229 0.020 2 917 99 99 LEU HG H 1.200 0.020 1 918 99 99 LEU HD1 H 0.861 0.020 2 919 99 99 LEU HD2 H -0.043 0.020 2 920 99 99 LEU C C 175.034 0.3 1 921 99 99 LEU CA C 53.359 0.3 1 922 99 99 LEU CB C 42.850 0.3 1 923 99 99 LEU CG C 26.473 0.3 1 924 99 99 LEU CD1 C 22.588 0.3 1 925 99 99 LEU CD2 C 25.091 0.3 1 926 99 99 LEU N N 127.534 0.3 1 927 100 100 ASN H H 8.808 0.020 1 928 100 100 ASN HA H 4.821 0.020 1 929 100 100 ASN HB2 H 2.551 0.020 2 930 100 100 ASN HB3 H 2.621 0.020 2 931 100 100 ASN C C 175.228 0.3 1 932 100 100 ASN CA C 52.987 0.3 1 933 100 100 ASN CB C 40.617 0.3 1 934 100 100 ASN N N 121.782 0.3 1 935 101 101 ASN H H 8.264 0.020 1 936 101 101 ASN HA H 3.858 0.020 1 937 101 101 ASN HB2 H 2.797 0.020 2 938 101 101 ASN HB3 H 2.598 0.020 2 939 101 101 ASN C C 173.407 0.3 1 940 101 101 ASN CA C 54.105 0.3 1 941 101 101 ASN CB C 36.848 0.3 1 942 101 101 ASN N N 116.486 0.3 1 943 102 102 VAL H H 8.668 0.020 1 944 102 102 VAL HA H 4.105 0.020 1 945 102 102 VAL HB H 2.597 0.020 1 946 102 102 VAL HG1 H 0.779 0.020 2 947 102 102 VAL HG2 H 0.861 0.020 2 948 102 102 VAL C C 175.642 0.3 1 949 102 102 VAL CA C 62.865 0.3 1 950 102 102 VAL CB C 32.093 0.3 1 951 102 102 VAL CG1 C 22.342 0.3 1 952 102 102 VAL CG2 C 21.785 0.3 1 953 102 102 VAL N N 122.003 0.3 1 954 103 103 SER H H 8.780 0.020 1 955 103 103 SER HA H 5.390 0.020 1 956 103 103 SER HB2 H 3.689 0.020 1 957 103 103 SER HB3 H 3.689 0.020 1 958 103 103 SER C C 174.219 0.3 1 959 103 103 SER CA C 57.363 0.3 1 960 103 103 SER CB C 64.749 0.3 1 961 103 103 SER N N 124.547 0.3 1 962 104 104 HIS H H 8.422 0.020 1 963 104 104 HIS HA H 4.793 0.020 1 964 104 104 HIS HB2 H 3.020 0.020 2 965 104 104 HIS HB3 H 2.967 0.020 2 966 104 104 HIS HE1 H 8.114 0.020 1 967 104 104 HIS C C 173.815 0.3 1 968 104 104 HIS CA C 54.858 0.3 1 969 104 104 HIS CB C 30.092 0.3 1 970 104 104 HIS CE1 C 136.939 0.3 1 971 104 104 HIS N N 117.330 0.3 1 972 105 105 GLY H H 9.024 0.020 1 973 105 105 GLY HA2 H 3.827 0.020 2 974 105 105 GLY HA3 H 4.340 0.020 2 975 105 105 GLY C C 175.236 0.3 1 976 105 105 GLY CA C 44.601 0.3 1 977 105 105 GLY N N 106.074 0.3 1 978 106 106 THR H H 8.440 0.020 1 979 106 106 THR HA H 4.610 0.020 1 980 106 106 THR HB H 4.322 0.020 1 981 106 106 THR HG2 H 0.790 0.020 1 982 106 106 THR C C 176.047 0.3 1 983 106 106 THR CA C 61.114 0.3 1 984 106 106 THR CB C 70.125 0.3 1 985 106 106 THR CG2 C 20.019 0.3 1 986 106 106 THR N N 109.806 0.3 1 987 107 107 GLY H H 8.861 0.020 1 988 107 107 GLY HA2 H 3.325 0.020 2 989 107 107 GLY HA3 H 4.199 0.020 2 990 107 107 GLY C C 174.625 0.3 1 991 107 107 GLY CA C 44.854 0.3 1 992 107 107 GLY N N 107.811 0.3 1 993 108 108 ASN H H 8.723 0.020 1 994 108 108 ASN HA H 4.792 0.020 1 995 108 108 ASN HB2 H 2.680 0.020 2 996 108 108 ASN HB3 H 2.170 0.020 2 997 108 108 ASN C C 176.049 0.3 1 998 108 108 ASN CA C 53.859 0.3 1 999 108 108 ASN CB C 38.342 0.3 1 1000 108 108 ASN N N 121.128 0.3 1 1001 109 109 GLN H H 8.900 0.020 1 1002 109 109 GLN HA H 4.416 0.020 1 1003 109 109 GLN HB2 H 2.069 0.020 2 1004 109 109 GLN HB3 H 1.734 0.020 2 1005 109 109 GLN C C 174.017 0.3 1 1006 109 109 GLN CA C 53.591 0.3 1 1007 109 109 GLN CB C 31.342 0.3 1 1008 109 109 GLN CG C 32.177 0.3 1 1009 109 109 GLN N N 123.400 0.3 1 1010 110 110 GLU H H 8.964 0.020 1 1011 110 110 GLU HA H 4.368 0.020 1 1012 110 110 GLU HB2 H 1.899 0.020 2 1013 110 110 GLU HB3 H 1.834 0.020 2 1014 110 110 GLU HG2 H 1.755 0.020 2 1015 110 110 GLU HG3 H 1.912 0.020 2 1016 110 110 GLU C C 175.438 0.3 1 1017 110 110 GLU CA C 56.857 0.3 1 1018 110 110 GLU CB C 30.713 0.3 1 1019 110 110 GLU CG C 37.451 0.3 1 1020 110 110 GLU N N 123.827 0.3 1 1021 111 111 ILE H H 9.297 0.020 1 1022 111 111 ILE HA H 4.698 0.020 1 1023 111 111 ILE HB H 1.659 0.020 1 1024 111 111 ILE HG12 H 1.459 0.020 1 1025 111 111 ILE HG13 H 1.459 0.020 1 1026 111 111 ILE HG2 H 0.785 0.020 1 1027 111 111 ILE HD1 H 0.855 0.020 1 1028 111 111 ILE C C 173.508 0.3 1 1029 111 111 ILE CA C 60.112 0.3 1 1030 111 111 ILE CB C 38.104 0.3 1 1031 111 111 ILE CG1 C 27.798 0.3 1 1032 111 111 ILE CG2 C 16.496 0.3 1 1033 111 111 ILE CD1 C 13.567 0.3 1 1034 111 111 ILE N N 132.005 0.3 1 1035 112 112 GLU H H 9.174 0.020 1 1036 112 112 GLU HA H 5.301 0.020 1 1037 112 112 GLU HB2 H 1.918 0.020 2 1038 112 112 GLU HB3 H 1.577 0.020 2 1039 112 112 GLU HG2 H 2.110 0.020 1 1040 112 112 GLU HG3 H 2.110 0.020 1 1041 112 112 GLU C C 173.404 0.3 1 1042 112 112 GLU CA C 54.110 0.3 1 1043 112 112 GLU CB C 34.343 0.3 1 1044 112 112 GLU CG C 36.995 0.3 1 1045 112 112 GLU N N 126.919 0.3 1 1046 113 113 LEU H H 8.986 0.020 1 1047 113 113 LEU HA H 5.566 0.020 1 1048 113 113 LEU HB2 H 2.004 0.020 2 1049 113 113 LEU HB3 H 0.954 0.020 2 1050 113 113 LEU HG H 1.647 0.020 1 1051 113 113 LEU HD1 H 0.814 0.020 2 1052 113 113 LEU HD2 H 1.013 0.020 2 1053 113 113 LEU C C 174.425 0.3 1 1054 113 113 LEU CA C 52.687 0.3 1 1055 113 113 LEU CB C 41.594 0.3 1 1056 113 113 LEU CG C 26.461 0.3 1 1057 113 113 LEU CD1 C 26.671 0.3 1 1058 113 113 LEU CD2 C 25.511 0.3 1 1059 113 113 LEU N N 127.364 0.3 1 1060 114 114 ILE H H 8.758 0.020 1 1061 114 114 ILE HA H 5.214 0.020 1 1062 114 114 ILE HB H 1.446 0.020 1 1063 114 114 ILE HG12 H 1.434 0.020 1 1064 114 114 ILE HG13 H 1.434 0.020 1 1065 114 114 ILE HG2 H 0.855 0.020 1 1066 114 114 ILE HD1 H 0.791 0.020 1 1067 114 114 ILE C C 173.405 0.3 1 1068 114 114 ILE CA C 58.110 0.3 1 1069 114 114 ILE CB C 44.599 0.3 1 1070 114 114 ILE CG1 C 28.079 0.3 1 1071 114 114 ILE CG2 C 14.368 0.3 1 1072 114 114 ILE CD1 C 13.820 0.3 1 1073 114 114 ILE N N 119.599 0.3 1 1074 115 115 VAL H H 7.880 0.020 1 1075 115 115 VAL HA H 4.487 0.020 1 1076 115 115 VAL HB H 2.221 0.020 1 1077 115 115 VAL HG1 H 1.348 0.020 2 1078 115 115 VAL HG2 H 1.095 0.020 2 1079 115 115 VAL C C 174.829 0.3 1 1080 115 115 VAL CA C 62.861 0.3 1 1081 115 115 VAL CB C 32.599 0.3 1 1082 115 115 VAL CG1 C 25.289 0.3 1 1083 115 115 VAL CG2 C 22.940 0.3 1 1084 115 115 VAL N N 127.230 0.3 1 1085 116 116 THR H H 9.280 0.020 1 1086 116 116 THR HA H 4.498 0.020 1 1087 116 116 THR HB H 4.275 0.020 1 1088 116 116 THR HG2 H 1.107 0.020 1 1089 116 116 THR C C 175.643 0.3 1 1090 116 116 THR CA C 61.364 0.3 1 1091 116 116 THR CB C 71.120 0.3 1 1092 116 116 THR CG2 C 21.768 0.3 1 1093 116 116 THR N N 117.020 0.3 1 1094 117 117 ALA H H 8.039 0.020 1 1095 117 117 ALA HA H 4.827 0.020 1 1096 117 117 ALA HB H 1.471 0.020 1 1097 117 117 ALA C C 176.864 0.3 1 1098 117 117 ALA CA C 50.607 0.3 1 1099 117 117 ALA CB C 19.832 0.3 1 1100 117 117 ALA N N 126.244 0.3 1 1101 118 118 ASP H H 9.302 0.020 1 1102 118 118 ASP HA H 3.472 0.020 1 1103 118 118 ASP HB2 H 1.782 0.020 2 1104 118 118 ASP HB3 H 2.134 0.020 2 1105 118 118 ASP C C 175.844 0.3 1 1106 118 118 ASP CA C 55.612 0.3 1 1107 118 118 ASP CB C 42.345 0.3 1 1108 118 118 ASP N N 123.492 0.3 1 1109 119 119 ASP H H 8.803 0.020 1 1110 119 119 ASP HA H 4.493 0.020 1 1111 119 119 ASP HB2 H 2.979 0.020 2 1112 119 119 ASP HB3 H 2.340 0.020 2 1113 119 119 ASP C C 176.861 0.3 1 1114 119 119 ASP CA C 52.108 0.3 1 1115 119 119 ASP CB C 41.091 0.3 1 1116 119 119 ASP N N 126.168 0.3 1 1117 120 120 GLY H H 7.677 0.020 1 1118 120 120 GLY HA2 H 3.927 0.020 2 1119 120 120 GLY HA3 H 4.106 0.020 2 1120 120 120 GLY C C 175.845 0.3 1 1121 120 120 GLY CA C 45.605 0.3 1 1122 120 120 GLY N N 106.397 0.3 1 1123 121 121 THR H H 8.080 0.020 1 1124 121 121 THR HA H 4.515 0.020 1 1125 121 121 THR HB H 4.352 0.020 1 1126 121 121 THR HG2 H 0.989 0.020 1 1127 121 121 THR C C 173.813 0.3 1 1128 121 121 THR CA C 62.114 0.3 1 1129 121 121 THR CB C 70.370 0.3 1 1130 121 121 THR CG2 C 20.600 0.3 1 1131 121 121 THR N N 109.546 0.3 1 1132 122 122 TRP H H 7.505 0.020 1 1133 122 122 TRP HA H 5.155 0.020 1 1134 122 122 TRP HB2 H 3.647 0.020 2 1135 122 122 TRP HB3 H 3.419 0.020 2 1136 122 122 TRP HD1 H 7.023 0.020 1 1137 122 122 TRP HE3 H 7.079 0.020 1 1138 122 122 TRP HZ2 H 7.301 0.020 1 1139 122 122 TRP HZ3 H 6.832 0.020 1 1140 122 122 TRP HH2 H 7.454 0.020 1 1141 122 122 TRP C C 175.641 0.3 1 1142 122 122 TRP CA C 57.107 0.3 1 1143 122 122 TRP CB C 30.847 0.3 1 1144 122 122 TRP CD1 C 126.738 0.3 1 1145 122 122 TRP CE3 C 122.614 0.3 1 1146 122 122 TRP CZ2 C 114.743 0.3 1 1147 122 122 TRP CZ3 C 121.652 0.3 1 1148 122 122 TRP CH2 C 123.905 0.3 1 1149 122 122 TRP N N 119.709 0.3 1 1150 123 123 ASP H H 8.898 0.020 1 1151 123 123 ASP HA H 5.326 0.020 1 1152 123 123 ASP HB2 H 2.222 0.020 2 1153 123 123 ASP HB3 H 1.776 0.020 2 1154 123 123 ASP C C 172.188 0.3 1 1155 123 123 ASP CA C 53.598 0.3 1 1156 123 123 ASP CB C 44.840 0.3 1 1157 123 123 ASP N N 122.857 0.3 1 1158 124 124 ALA H H 8.137 0.020 1 1159 124 124 ALA HA H 4.692 0.020 1 1160 124 124 ALA HB H 1.213 0.020 1 1161 124 124 ALA C C 174.423 0.3 1 1162 124 124 ALA CA C 50.106 0.3 1 1163 124 124 ALA CB C 21.709 0.3 1 1164 124 124 ALA N N 119.092 0.3 1 1165 125 125 TYR H H 8.821 0.020 1 1166 125 125 TYR HA H 5.572 0.020 1 1167 125 125 TYR HB2 H 2.841 0.020 2 1168 125 125 TYR HB3 H 2.656 0.020 2 1169 125 125 TYR HD1 H 6.940 0.020 1 1170 125 125 TYR HD2 H 6.940 0.020 1 1171 125 125 TYR C C 175.642 0.3 1 1172 125 125 TYR CA C 51.611 0.3 1 1173 125 125 TYR CB C 38.336 0.3 1 1174 125 125 TYR CD1 C 132.401 0.3 1 1175 125 125 TYR CD2 C 132.401 0.3 1 1176 125 125 TYR N N 122.830 0.3 1 1177 126 126 ILE H H 9.424 0.020 1 1178 126 126 ILE HA H 4.451 0.020 1 1179 126 126 ILE HB H 1.426 0.020 1 1180 126 126 ILE HG12 H 1.395 0.020 2 1181 126 126 ILE HG13 H 0.890 0.020 2 1182 126 126 ILE HG2 H 0.591 0.020 1 1183 126 126 ILE HD1 H 0.661 0.020 1 1184 126 126 ILE C C 173.611 0.3 1 1185 126 126 ILE CA C 60.113 0.3 1 1186 126 126 ILE CB C 41.490 0.3 1 1187 126 126 ILE CG1 C 25.868 0.3 1 1188 126 126 ILE CG2 C 18.845 0.3 1 1189 126 126 ILE CD1 C 14.752 0.3 1 1190 126 126 ILE N N 117.087 0.3 1 1191 127 127 ASP H H 8.660 0.020 1 1192 127 127 ASP HA H 4.217 0.020 1 1193 127 127 ASP C C 179.503 0.3 1 1194 127 127 ASP CA C 55.860 0.3 1 1195 127 127 ASP CB C 41.411 0.3 1 1196 127 127 ASP N N 125.054 0.3 1 1197 128 128 TYR H H 6.779 0.020 1 1198 128 128 TYR HA H 4.786 0.020 1 1199 128 128 TYR HB2 H 2.433 0.020 2 1200 128 128 TYR HB3 H 3.413 0.020 2 1201 128 128 TYR HD1 H 6.644 0.020 1 1202 128 128 TYR HD2 H 6.644 0.020 1 1203 128 128 TYR HE1 H 6.375 0.020 1 1204 128 128 TYR HE2 H 6.375 0.020 1 1205 128 128 TYR C C 170.161 0.3 1 1206 128 128 TYR CA C 56.355 0.3 1 1207 128 128 TYR CB C 38.787 0.3 1 1208 128 128 TYR CD1 C 133.829 0.3 1 1209 128 128 TYR CD2 C 133.829 0.3 1 1210 128 128 TYR CE1 C 117.264 0.3 1 1211 128 128 TYR CE2 C 117.264 0.3 1 1212 128 128 TYR N N 113.757 0.3 1 1213 129 129 LEU H H 8.987 0.020 1 1214 129 129 LEU HA H 5.249 0.020 1 1215 129 129 LEU HB2 H 1.779 0.020 2 1216 129 129 LEU HB3 H 1.101 0.020 2 1217 129 129 LEU HG H 1.171 0.020 1 1218 129 129 LEU HD1 H 1.149 0.020 2 1219 129 129 LEU HD2 H 1.154 0.020 2 1220 129 129 LEU C C 174.016 0.3 1 1221 129 129 LEU CA C 53.108 0.3 1 1222 129 129 LEU CB C 47.104 0.3 1 1223 129 129 LEU CG C 27.481 0.3 1 1224 129 129 LEU CD1 C 24.120 0.3 1 1225 129 129 LEU CD2 C 23.672 0.3 1 1226 129 129 LEU N N 121.659 0.3 1 1227 130 130 GLU H H 10.118 0.020 1 1228 130 130 GLU HA H 5.599 0.020 1 1229 130 130 GLU HB2 H 1.905 0.020 2 1230 130 130 GLU HB3 H 1.942 0.020 2 1231 130 130 GLU HG2 H 2.145 0.020 2 1232 130 130 GLU HG3 H 1.969 0.020 2 1233 130 130 GLU C C 174.830 0.3 1 1234 130 130 GLU CA C 54.611 0.3 1 1235 130 130 GLU CB C 34.092 0.3 1 1236 130 130 GLU CG C 37.596 0.3 1 1237 130 130 GLU N N 127.676 0.3 1 1238 131 131 ILE H H 8.945 0.020 1 1239 131 131 ILE HA H 4.469 0.020 1 1240 131 131 ILE HB H 1.500 0.020 1 1241 131 131 ILE HG12 H 0.826 0.020 2 1242 131 131 ILE HG13 H 0.788 0.020 2 1243 131 131 ILE HG2 H 0.356 0.020 1 1244 131 131 ILE HD1 H 0.191 0.020 1 1245 131 131 ILE C C 175.642 0.3 1 1246 131 131 ILE CA C 60.860 0.3 1 1247 131 131 ILE CB C 40.591 0.3 1 1248 131 131 ILE CG1 C 27.048 0.3 1 1249 131 131 ILE CG2 C 18.247 0.3 1 1250 131 131 ILE CD1 C 14.015 0.3 1 1251 131 131 ILE N N 125.860 0.3 1 1252 132 132 ARG H H 8.687 0.020 1 1253 132 132 ARG HA H 4.963 0.020 1 1254 132 132 ARG HB2 H 1.806 0.020 2 1255 132 132 ARG HB3 H 1.577 0.020 2 1256 132 132 ARG HG2 H 1.518 0.020 1 1257 132 132 ARG HG3 H 1.518 0.020 1 1258 132 132 ARG HD2 H 3.096 0.020 1 1259 132 132 ARG HD3 H 3.096 0.020 1 1260 132 132 ARG C C 175.239 0.3 1 1261 132 132 ARG CA C 54.853 0.3 1 1262 132 132 ARG CB C 33.844 0.3 1 1263 132 132 ARG CG C 27.470 0.3 1 1264 132 132 ARG CD C 42.869 0.3 1 1265 132 132 ARG N N 125.914 0.3 1 1266 133 133 LYS H H 8.701 0.020 1 1267 133 133 LYS HA H 4.176 0.020 1 1268 133 133 LYS HB2 H 1.773 0.020 2 1269 133 133 LYS HB3 H 1.828 0.020 2 1270 133 133 LYS HG2 H 1.395 0.020 1 1271 133 133 LYS HG3 H 1.395 0.020 1 1272 133 133 LYS HD2 H 1.724 0.020 2 1273 133 133 LYS HD3 H 1.670 0.020 2 1274 133 133 LYS HE2 H 3.008 0.020 1 1275 133 133 LYS HE3 H 3.008 0.020 1 1276 133 133 LYS C C 175.845 0.3 1 1277 133 133 LYS CA C 56.864 0.3 1 1278 133 133 LYS CB C 33.351 0.3 1 1279 133 133 LYS CG C 24.705 0.3 1 1280 133 133 LYS CD C 29.389 0.3 1 1281 133 133 LYS CE C 41.694 0.3 1 1282 133 133 LYS N N 123.840 0.3 1 1283 134 134 LEU H H 7.875 0.020 1 1284 134 134 LEU HA H 4.317 0.020 1 1285 134 134 LEU HB2 H 1.441 0.020 2 1286 134 134 LEU HB3 H 1.366 0.020 2 1287 134 134 LEU HG H 1.518 0.020 1 1288 134 134 LEU HD1 H 0.837 0.020 2 1289 134 134 LEU HD2 H 0.773 0.020 2 1290 134 134 LEU C C 176.253 0.3 1 1291 134 134 LEU CA C 54.609 0.3 1 1292 134 134 LEU CB C 42.600 0.3 1 1293 134 134 LEU CG C 26.621 0.3 1 1294 134 134 LEU CD1 C 24.536 0.3 1 1295 134 134 LEU CD2 C 23.499 0.3 1 1296 134 134 LEU N N 124.670 0.3 1 1297 135 135 ALA H H 8.326 0.020 1 1298 135 135 ALA HA H 4.193 0.020 1 1299 135 135 ALA HB H 1.301 0.020 1 1300 135 135 ALA C C 177.065 0.3 1 1301 135 135 ALA CA C 52.109 0.3 1 1302 135 135 ALA CB C 19.083 0.3 1 1303 135 135 ALA N N 125.811 0.3 1 1304 136 136 ALA H H 8.215 0.020 1 1305 136 136 ALA HA H 4.194 0.020 1 1306 136 136 ALA HB H 1.301 0.020 1 1307 136 136 ALA C C 177.269 0.3 1 1308 136 136 ALA CA C 52.345 0.3 1 1309 136 136 ALA CB C 19.094 0.3 1 1310 136 136 ALA N N 123.905 0.3 1 1311 137 137 ALA H H 8.242 0.020 1 1312 137 137 ALA HA H 4.194 0.020 1 1313 137 137 ALA HB H 1.301 0.020 1 1314 137 137 ALA C C 177.486 0.3 1 1315 137 137 ALA CA C 52.355 0.3 1 1316 137 137 ALA CB C 19.074 0.3 1 1317 137 137 ALA N N 123.228 0.3 1 1318 138 138 LEU H H 8.111 0.020 1 1319 138 138 LEU HA H 4.222 0.020 1 1320 138 138 LEU HB2 H 1.418 0.020 2 1321 138 138 LEU HB3 H 1.523 0.020 2 1322 138 138 LEU HG H 1.365 0.020 1 1323 138 138 LEU HD1 H 0.808 0.020 2 1324 138 138 LEU HD2 H 0.749 0.020 2 1325 138 138 LEU C C 177.068 0.3 1 1326 138 138 LEU CA C 54.860 0.3 1 1327 138 138 LEU CB C 42.104 0.3 1 1328 138 138 LEU CG C 26.683 0.3 1 1329 138 138 LEU CD1 C 24.555 0.3 1 1330 138 138 LEU CD2 C 23.380 0.3 1 1331 138 138 LEU N N 121.233 0.3 1 1332 139 139 GLU H H 8.207 0.020 1 1333 139 139 GLU HA H 4.128 0.020 1 1334 139 139 GLU HB2 H 1.846 0.020 2 1335 139 139 GLU HB3 H 1.805 0.020 2 1336 139 139 GLU HG2 H 2.128 0.020 2 1337 139 139 GLU HG3 H 2.157 0.020 2 1338 139 139 GLU C C 176.047 0.3 1 1339 139 139 GLU CA C 56.330 0.3 1 1340 139 139 GLU CB C 30.344 0.3 1 1341 139 139 GLU CG C 36.054 0.3 1 1342 139 139 GLU N N 121.638 0.3 1 1343 140 140 HIS H H 8.428 0.020 1 1344 140 140 HIS HA H 4.540 0.020 1 1345 140 140 HIS HB2 H 3.020 0.020 2 1346 140 140 HIS HB3 H 2.967 0.020 2 1347 140 140 HIS HD2 H 7.020 0.020 1 1348 140 140 HIS HE1 H 8.153 0.020 1 1349 140 140 HIS C C 174.434 0.3 1 1350 140 140 HIS CA C 55.606 0.3 1 1351 140 140 HIS CB C 29.839 0.3 1 1352 140 140 HIS CD2 C 119.416 0.3 1 1353 140 140 HIS CE1 C 136.954 0.3 1 1354 140 140 HIS N N 120.083 0.3 1 stop_ save_