data_25277 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the lantibiotic self-resistance lipoprotein MlbQ from Microbispora ATCC PTA-5024 ; _BMRB_accession_number 25277 _BMRB_flat_file_name bmr25277.str _Entry_type original _Submission_date 2014-10-09 _Accession_date 2014-10-09 _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 Pozzi Roberta . . 2 Schwartz Paul . . 3 Linke Dirk . . 4 Kulik Andreas . . 5 Nega Mulugeta . . 6 Wohlleben Wolfgang . . 7 Stegmann Evi . . 8 Coles Murray . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 461 "13C chemical shifts" 347 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-13 update BMRB 'update entry citation' 2015-07-13 original author 'original release' stop_ _Original_release_date 2015-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Distinct mechanisms contribute to immunity in the lantibiotic NAI-107 producer strain Microbispora ATCC PTA-5024 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25923468 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pozzi Roberta . . 2 Coles Murray . . 3 Schwartz Paul . . 4 Linke Dirk . . 5 Kulik Andreas . . 6 Nega Mulugeta . . 7 Wohlleben Wolfgang . . 8 Stegmann Evi . . stop_ _Journal_abbreviation 'Environ. Microbiol.' _Journal_volume 18 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 118 _Page_last 132 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lantibiotic self-resistance lipoprotein MlbQ from Microbispora ATCC PTA-5024' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MlbQ $MlbQ 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_MlbQ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MlbQ _Molecular_mass 15456.215 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; HHHHHHSSGLVPRGSGMKET AAAKFERQHMDSPDLGTDDD DKTGGGRADPAHRSPVPLPS PTSNKQDISEANLAYLWPLT VDHGTIECLPSDNAVFVAPD GTTYALNDRAEKAGHPPITP IRAKGSGGGYISLGALLSTT LNLCGKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 HIS 2 -4 HIS 3 -3 HIS 4 -2 HIS 5 -1 HIS 6 0 HIS 7 1 SER 8 2 SER 9 3 GLY 10 4 LEU 11 5 VAL 12 6 PRO 13 7 ARG 14 8 GLY 15 9 SER 16 10 GLY 17 11 MET 18 12 LYS 19 13 GLU 20 14 THR 21 15 ALA 22 16 ALA 23 17 ALA 24 18 LYS 25 19 PHE 26 20 GLU 27 21 ARG 28 22 GLN 29 23 HIS 30 24 MET 31 25 ASP 32 26 SER 33 27 PRO 34 28 ASP 35 29 LEU 36 30 GLY 37 31 THR 38 32 ASP 39 33 ASP 40 34 ASP 41 35 ASP 42 36 LYS 43 37 THR 44 38 GLY 45 39 GLY 46 40 GLY 47 41 ARG 48 42 ALA 49 43 ASP 50 44 PRO 51 45 ALA 52 46 HIS 53 47 ARG 54 48 SER 55 49 PRO 56 50 VAL 57 51 PRO 58 52 LEU 59 53 PRO 60 54 SER 61 55 PRO 62 56 THR 63 57 SER 64 58 ASN 65 59 LYS 66 60 GLN 67 61 ASP 68 62 ILE 69 63 SER 70 64 GLU 71 65 ALA 72 66 ASN 73 67 LEU 74 68 ALA 75 69 TYR 76 70 LEU 77 71 TRP 78 72 PRO 79 73 LEU 80 74 THR 81 75 VAL 82 76 ASP 83 77 HIS 84 78 GLY 85 79 THR 86 80 ILE 87 81 GLU 88 82 CYS 89 83 LEU 90 84 PRO 91 85 SER 92 86 ASP 93 87 ASN 94 88 ALA 95 89 VAL 96 90 PHE 97 91 VAL 98 92 ALA 99 93 PRO 100 94 ASP 101 95 GLY 102 96 THR 103 97 THR 104 98 TYR 105 99 ALA 106 100 LEU 107 101 ASN 108 102 ASP 109 103 ARG 110 104 ALA 111 105 GLU 112 106 LYS 113 107 ALA 114 108 GLY 115 109 HIS 116 110 PRO 117 111 PRO 118 112 ILE 119 113 THR 120 114 PRO 121 115 ILE 122 116 ARG 123 117 ALA 124 118 LYS 125 119 GLY 126 120 SER 127 121 GLY 128 122 GLY 129 123 GLY 130 124 TYR 131 125 ILE 132 126 SER 133 127 LEU 134 128 GLY 135 129 ALA 136 130 LEU 137 131 LEU 138 132 SER 139 133 THR 140 134 THR 141 135 LEU 142 136 ASN 143 137 LEU 144 138 CYS 145 139 GLY 146 140 LYS 147 141 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 ETK34049.1 MlbQ . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MlbQ 'high GC Gram+' 316330 Bacteria . Microbispora 'ATCC PTA-5024' 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 $MlbQ 'recombinant technology' . Escherichia coli . pET30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MlbQ 0.5 mM '[U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_13C-15N-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MlbQ 0.5 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.9.4 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMR-SPIRIT _Saveframe_category software _Name NMR-SPIRIT _Version 1.1 loop_ _Vendor _Address _Electronic_address 'In house' . . stop_ loop_ _Task refinement stop_ _Details '3D-NOESY back-calculation suite' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N-labelled save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C-15N-labelled save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N-labelled save_ save_3D_CCH_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH NOESY' _Sample_label $13C-15N-labelled save_ save_3D_CNH_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH NOESY' _Sample_label $13C-15N-labelled save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-labelled save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N-labelled save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N-labelled save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $15N-labelled save_ save_3D_3JHBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 3JHBHA(CO)NH' _Sample_label $13C-15N-labelled save_ save_3D_NNH_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH NOESY' _Sample_label $15N-labelled save_ save_3D_HN(CA)NNH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)NNH' _Sample_label $13C-15N-labelled save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N-labelled 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' 0.240 . M pH 8.0 . 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 2.60 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_ _Software_label $TOPSPIN $SPARKY stop_ loop_ _Experiment_label '3D HNCO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '3D 3JHBHA(CO)NH' '3D HN(CA)NNH' '3D HNCA' stop_ loop_ _Sample_label $13C-15N-labelled $15N-labelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MlbQ _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 27 33 PRO CA C 63.23 0.05 1 2 27 33 PRO CB C 32.05 0.05 1 3 27 33 PRO CG C 27.11 0.05 1 4 27 33 PRO CD C 50.47 0.05 1 5 28 34 ASP H H 8.26 0.02 1 6 28 34 ASP C C 176.13 0.05 1 7 28 34 ASP CA C 54.17 0.05 1 8 28 34 ASP CB C 40.86 0.05 1 9 28 34 ASP N N 120.03 0.05 1 10 29 35 LEU H H 8.12 0.02 1 11 29 35 LEU C C 177.87 0.05 1 12 29 35 LEU CA C 55.16 0.05 1 13 29 35 LEU CB C 42.27 0.05 1 14 29 35 LEU CG C 26.82 0.05 1 15 29 35 LEU N N 123.03 0.05 1 16 30 36 GLY H H 8.41 0.02 1 17 30 36 GLY CA C 45.34 0.05 1 18 30 36 GLY N N 109.35 0.05 1 19 44 50 PRO CA C 63.59 0.05 1 20 44 50 PRO CB C 31.99 0.05 1 21 44 50 PRO CG C 27.11 0.05 1 22 44 50 PRO CD C 50.72 0.05 1 23 45 51 ALA H H 8.35 0.02 1 24 45 51 ALA CA C 52.67 0.05 1 25 45 51 ALA N N 122.14 0.05 1 26 49 55 PRO HA H 4.30 0.02 1 27 49 55 PRO HB2 H 2.07 0.02 1 28 49 55 PRO HB3 H 1.85 0.02 1 29 49 55 PRO CA C 62.95 0.05 1 30 49 55 PRO CB C 31.99 0.05 1 31 49 55 PRO CG C 27.07 0.05 1 32 49 55 PRO CD C 50.62 0.05 1 33 50 56 VAL H H 8.07 0.02 1 34 50 56 VAL HA H 4.32 0.02 1 35 50 56 VAL HB H 1.71 0.02 1 36 50 56 VAL HG1 H 0.89 0.02 1 37 50 56 VAL HG2 H 0.91 0.02 1 38 50 56 VAL CA C 59.85 0.05 1 39 50 56 VAL CB C 32.48 0.05 1 40 50 56 VAL CG1 C 20.25 0.05 1 41 50 56 VAL CG2 C 20.75 0.05 1 42 50 56 VAL N N 124.19 0.05 1 43 51 57 PRO HA H 4.35 0.02 1 44 51 57 PRO HB2 H 2.06 0.02 1 45 51 57 PRO HB3 H 1.79 0.02 1 46 51 57 PRO HD2 H 3.80 0.02 2 47 51 57 PRO HD3 H 3.59 0.02 2 48 51 57 PRO CA C 62.93 0.05 1 49 51 57 PRO CB C 31.98 0.05 1 50 51 57 PRO CG C 27.40 0.05 1 51 51 57 PRO CD C 51.01 0.05 1 52 52 58 LEU H H 8.36 0.02 1 53 52 58 LEU HA H 4.49 0.02 1 54 52 58 LEU HB2 H 1.55 0.02 1 55 52 58 LEU HB3 H 1.55 0.02 1 56 52 58 LEU HG H 1.49 0.02 1 57 52 58 LEU HD1 H 0.86 0.02 1 58 52 58 LEU HD2 H 0.89 0.02 1 59 52 58 LEU CA C 52.89 0.05 1 60 52 58 LEU CB C 42.19 0.05 1 61 52 58 LEU CG C 27.03 0.05 1 62 52 58 LEU CD1 C 24.96 0.05 1 63 52 58 LEU CD2 C 23.39 0.05 1 64 52 58 LEU N N 124.50 0.05 1 65 53 59 PRO HA H 4.41 0.02 1 66 53 59 PRO HB2 H 2.24 0.02 2 67 53 59 PRO HB3 H 1.81 0.02 2 68 53 59 PRO HD2 H 3.80 0.02 1 69 53 59 PRO HD3 H 3.80 0.02 1 70 53 59 PRO CA C 62.33 0.05 1 71 53 59 PRO CB C 31.99 0.05 1 72 53 59 PRO CG C 27.34 0.05 1 73 53 59 PRO CD C 50.22 0.05 1 74 54 60 SER H H 8.40 0.02 1 75 54 60 SER HA H 4.60 0.02 1 76 54 60 SER CA C 56.71 0.05 1 77 54 60 SER CB C 62.5 0.05 1 78 54 60 SER N N 117.38 0.05 1 79 55 61 PRO HA H 4.55 0.02 1 80 55 61 PRO HB2 H 2.19 0.02 2 81 55 61 PRO HB3 H 2.00 0.02 2 82 55 61 PRO HG2 H 1.93 0.02 1 83 55 61 PRO HG3 H 1.93 0.02 1 84 55 61 PRO HD2 H 3.85 0.02 1 85 55 61 PRO HD3 H 3.52 0.02 1 86 55 61 PRO CA C 62.54 0.05 1 87 55 61 PRO CB C 32.62 0.05 1 88 55 61 PRO CG C 27.24 0.05 1 89 55 61 PRO CD C 50.51 0.05 1 90 57 63 SER HA H 4.42 0.02 1 91 57 63 SER HB2 H 3.92 0.02 1 92 57 63 SER HB3 H 3.92 0.02 1 93 57 63 SER CA C 57.58 0.05 1 94 57 63 SER CB C 63.78 0.05 1 95 58 64 ASN HA H 4.99 0.02 1 96 58 64 ASN HB2 H 3.22 0.02 2 97 58 64 ASN HB3 H 2.69 0.02 2 98 58 64 ASN HD21 H 7.47 0.02 2 99 58 64 ASN HD22 H 7.29 0.02 2 100 58 64 ASN C C 172.23 0.05 1 101 58 64 ASN CA C 53.67 0.05 1 102 58 64 ASN CB C 37.85 0.05 1 103 58 64 ASN ND2 N 113.84 0.05 1 104 59 65 LYS H H 7.64 0.02 1 105 59 65 LYS HA H 5.36 0.02 1 106 59 65 LYS HB2 H 1.48 0.02 1 107 59 65 LYS HB3 H 1.48 0.02 1 108 59 65 LYS HG2 H 1.15 0.02 1 109 59 65 LYS HG3 H 1.15 0.02 1 110 59 65 LYS HD2 H 1.45 0.02 1 111 59 65 LYS HD3 H 1.45 0.02 1 112 59 65 LYS HE2 H 2.79 0.02 1 113 59 65 LYS HE3 H 2.79 0.02 1 114 59 65 LYS C C 175.12 0.05 1 115 59 65 LYS CA C 54.86 0.05 1 116 59 65 LYS CB C 36.45 0.05 1 117 59 65 LYS CG C 23.54 0.05 1 118 59 65 LYS CD C 29.60 0.05 1 119 59 65 LYS CE C 41.20 0.05 1 120 59 65 LYS N N 117.66 0.05 1 121 60 66 GLN H H 8.93 0.02 1 122 60 66 GLN HA H 4.49 0.02 1 123 60 66 GLN HB2 H 1.89 0.02 1 124 60 66 GLN HB3 H 1.74 0.02 1 125 60 66 GLN HG2 H 2.28 0.02 2 126 60 66 GLN HG3 H 1.55 0.02 2 127 60 66 GLN HE21 H 6.59 0.02 2 128 60 66 GLN HE22 H 7.36 0.02 2 129 60 66 GLN C C 173.64 0.05 1 130 60 66 GLN CA C 55.48 0.05 1 131 60 66 GLN CB C 33.99 0.05 1 132 60 66 GLN CG C 34.0 0.05 1 133 60 66 GLN N N 120.68 0.05 1 134 60 66 GLN NE2 N 109.91 0.05 1 135 61 67 ASP H H 8.54 0.02 1 136 61 67 ASP HA H 5.05 0.02 1 137 61 67 ASP HB2 H 2.48 0.02 1 138 61 67 ASP HB3 H 2.76 0.02 1 139 61 67 ASP C C 175.00 0.05 1 140 61 67 ASP CA C 54.88 0.05 1 141 61 67 ASP CB C 40.77 0.05 1 142 61 67 ASP N N 126.17 0.05 1 143 62 68 ILE H H 8.97 0.02 1 144 62 68 ILE HA H 4.78 0.02 1 145 62 68 ILE HB H 1.66 0.02 1 146 62 68 ILE HG12 H 1.86 0.02 2 147 62 68 ILE HG13 H 1.53 0.02 2 148 62 68 ILE HG2 H 1.07 0.02 1 149 62 68 ILE HD1 H 0.99 0.02 1 150 62 68 ILE C C 171.48 0.05 1 151 62 68 ILE CA C 60.09 0.05 1 152 62 68 ILE CB C 43.14 0.05 1 153 62 68 ILE CG1 C 29.09 0.05 1 154 62 68 ILE CG2 C 15.76 0.05 1 155 62 68 ILE CD1 C 15.07 0.05 1 156 62 68 ILE N N 121.10 0.05 1 157 63 69 SER H H 8.52 0.02 1 158 63 69 SER HA H 4.68 0.02 1 159 63 69 SER HB2 H 4.01 0.02 1 160 63 69 SER HB3 H 3.73 0.02 1 161 63 69 SER C C 174.03 0.05 1 162 63 69 SER CA C 56.55 0.05 1 163 63 69 SER CB C 67.32 0.05 1 164 63 69 SER N N 119.43 0.05 1 165 64 70 GLU H H 7.40 0.02 1 166 64 70 GLU HA H 2.77 0.02 1 167 64 70 GLU HB2 H 1.00 0.02 1 168 64 70 GLU HB3 H 1.12 0.02 1 169 64 70 GLU HG2 H 1.93 0.02 1 170 64 70 GLU HG3 H 1.93 0.02 1 171 64 70 GLU C C 177.19 0.05 1 172 64 70 GLU CA C 58.59 0.05 1 173 64 70 GLU CB C 28.14 0.05 1 174 64 70 GLU CG C 34.46 0.05 1 175 64 70 GLU N N 121.25 0.05 1 176 65 71 ALA H H 7.70 0.02 1 177 65 71 ALA HA H 3.86 0.02 1 178 65 71 ALA HB H 1.17 0.02 1 179 65 71 ALA C C 179.63 0.05 1 180 65 71 ALA CA C 53.81 0.05 1 181 65 71 ALA CB C 18.40 0.05 1 182 65 71 ALA N N 119.25 0.05 1 183 66 72 ASN H H 7.96 0.02 1 184 66 72 ASN HA H 5.03 0.02 1 185 66 72 ASN HB2 H 2.81 0.02 1 186 66 72 ASN HB3 H 2.94 0.02 1 187 66 72 ASN HD21 H 7.69 0.02 1 188 66 72 ASN HD22 H 7.14 0.02 1 189 66 72 ASN C C 174.58 0.05 1 190 66 72 ASN CA C 55.55 0.05 1 191 66 72 ASN CB C 39.93 0.05 1 192 66 72 ASN N N 112.36 0.05 1 193 66 72 ASN ND2 N 108.89 0.05 1 194 67 73 LEU H H 7.05 0.02 1 195 67 73 LEU HA H 4.65 0.02 1 196 67 73 LEU HB2 H 1.62 0.02 1 197 67 73 LEU HB3 H 1.54 0.02 1 198 67 73 LEU HG H 1.67 0.02 1 199 67 73 LEU HD1 H 0.84 0.02 2 200 67 73 LEU HD2 H 0.90 0.02 2 201 67 73 LEU C C 176.50 0.05 1 202 67 73 LEU CA C 54.35 0.05 1 203 67 73 LEU CB C 44.67 0.05 1 204 67 73 LEU CG C 28.29 0.05 1 205 67 73 LEU CD1 C 24.09 0.05 2 206 67 73 LEU CD2 C 25.58 0.05 2 207 67 73 LEU N N 115.39 0.05 1 208 68 74 ALA H H 8.88 0.02 1 209 68 74 ALA HA H 3.89 0.02 1 210 68 74 ALA HB H 1.25 0.02 1 211 68 74 ALA C C 177.48 0.05 1 212 68 74 ALA CA C 53.55 0.05 1 213 68 74 ALA CB C 17.15 0.05 1 214 68 74 ALA N N 125.68 0.05 1 215 69 75 TYR H H 7.42 0.02 1 216 69 75 TYR HA H 4.49 0.02 1 217 69 75 TYR HB2 H 3.14 0.02 1 218 69 75 TYR HB3 H 3.14 0.02 1 219 69 75 TYR HD1 H 7.11 0.02 1 220 69 75 TYR HD2 H 7.11 0.02 1 221 69 75 TYR HE1 H 6.83 0.02 1 222 69 75 TYR HE2 H 6.83 0.02 1 223 69 75 TYR C C 175.34 0.05 1 224 69 75 TYR CA C 58.64 0.05 1 225 69 75 TYR CB C 37.28 0.05 1 226 69 75 TYR N N 119.78 0.05 1 227 70 76 LEU H H 7.69 0.02 1 228 70 76 LEU HA H 4.29 0.02 1 229 70 76 LEU HB2 H 1.56 0.02 1 230 70 76 LEU HB3 H 1.56 0.02 1 231 70 76 LEU HD1 H 0.84 0.02 1 232 70 76 LEU HD2 H 0.80 0.02 1 233 70 76 LEU C C 176.77 0.05 1 234 70 76 LEU CA C 53.88 0.05 1 235 70 76 LEU CB C 41.30 0.05 1 236 70 76 LEU CG C 26.72 0.05 1 237 70 76 LEU CD1 C 25.08 0.05 1 238 70 76 LEU CD2 C 23.22 0.05 1 239 70 76 LEU N N 118.82 0.05 1 240 71 77 TRP H H 8.13 0.02 1 241 71 77 TRP HA H 4.59 0.02 1 242 71 77 TRP HB2 H 3.35 0.02 1 243 71 77 TRP HB3 H 3.35 0.02 1 244 71 77 TRP HD1 H 7.25 0.02 1 245 71 77 TRP HE1 H 10.43 0.02 1 246 71 77 TRP HE3 H 7.40 0.02 1 247 71 77 TRP HZ2 H 7.17 0.02 1 248 71 77 TRP HZ3 H 6.74 0.02 1 249 71 77 TRP HH2 H 7.03 0.02 1 250 71 77 TRP CA C 54.15 0.05 1 251 71 77 TRP CB C 30.21 0.05 1 252 71 77 TRP N N 124.11 0.05 1 253 71 77 TRP NE1 N 132.21 0.05 1 254 72 78 PRO HA H 4.58 0.02 1 255 72 78 PRO HB2 H 1.89 0.02 1 256 72 78 PRO HB3 H 1.68 0.02 1 257 72 78 PRO HG2 H 1.78 0.02 2 258 72 78 PRO HG3 H 0.84 0.02 2 259 72 78 PRO HD2 H 2.05 0.02 1 260 72 78 PRO HD3 H 4.06 0.02 1 261 72 78 PRO CA C 63.59 0.05 1 262 72 78 PRO CB C 31.06 0.05 1 263 72 78 PRO CG C 27.04 0.05 1 264 72 78 PRO CD C 48.64 0.05 1 265 73 79 LEU H H 5.19 0.02 1 266 73 79 LEU HA H 5.40 0.02 1 267 73 79 LEU HB2 H 1.56 0.02 1 268 73 79 LEU HB3 H 1.27 0.02 1 269 73 79 LEU HG H -0.08 0.02 1 270 73 79 LEU HD1 H -0.67 0.02 1 271 73 79 LEU HD2 H -0.04 0.02 1 272 73 79 LEU C C 176.62 0.05 1 273 73 79 LEU CA C 53.05 0.05 1 274 73 79 LEU CB C 44.26 0.05 1 275 73 79 LEU CG C 27.15 0.05 1 276 73 79 LEU CD1 C 24.60 0.05 1 277 73 79 LEU CD2 C 21.24 0.05 1 278 73 79 LEU N N 118.76 0.05 1 279 74 80 THR H H 9.01 0.02 1 280 74 80 THR HA H 4.25 0.02 1 281 74 80 THR HB H 4.38 0.02 1 282 74 80 THR HG2 H 0.98 0.02 1 283 74 80 THR C C 176.08 0.05 1 284 74 80 THR CA C 62.69 0.05 1 285 74 80 THR CB C 67.93 0.05 1 286 74 80 THR CG2 C 21.68 0.05 1 287 74 80 THR N N 110.12 0.05 1 288 75 81 VAL H H 6.66 0.02 1 289 75 81 VAL HA H 4.81 0.02 1 290 75 81 VAL HB H 2.38 0.02 1 291 75 81 VAL HG1 H 1.17 0.02 1 292 75 81 VAL HG2 H 1.14 0.02 1 293 75 81 VAL C C 176.01 0.05 1 294 75 81 VAL CA C 59.10 0.05 1 295 75 81 VAL CB C 33.22 0.05 1 296 75 81 VAL CG1 C 21.86 0.05 1 297 75 81 VAL CG2 C 20.29 0.05 1 298 75 81 VAL N N 113.03 0.05 1 299 76 82 ASP H H 8.77 0.02 1 300 76 82 ASP HA H 4.49 0.02 1 301 76 82 ASP HB2 H 2.84 0.02 2 302 76 82 ASP HB3 H 2.67 0.02 2 303 76 82 ASP C C 175.06 0.05 1 304 76 82 ASP CA C 55.11 0.05 1 305 76 82 ASP CB C 41.30 0.05 1 306 76 82 ASP N N 119.59 0.05 1 307 77 83 HIS H H 7.65 0.02 1 308 77 83 HIS HA H 5.09 0.02 1 309 77 83 HIS HB2 H 3.47 0.02 1 310 77 83 HIS HB3 H 3.26 0.02 1 311 77 83 HIS HD2 H 7.18 0.02 1 312 77 83 HIS C C 171.37 0.05 1 313 77 83 HIS CA C 55.59 0.05 1 314 77 83 HIS CB C 30.19 0.05 1 315 77 83 HIS N N 113.30 0.05 1 316 78 84 GLY H H 8.45 0.02 1 317 78 84 GLY HA2 H 4.16 0.02 1 318 78 84 GLY HA3 H 3.77 0.02 1 319 78 84 GLY C C 172.11 0.05 1 320 78 84 GLY CA C 45.81 0.05 1 321 78 84 GLY N N 101.35 0.05 1 322 79 85 THR H H 8.08 0.02 1 323 79 85 THR HA H 5.11 0.02 1 324 79 85 THR HB H 3.51 0.02 1 325 79 85 THR HG2 H 1.04 0.02 1 326 79 85 THR C C 172.92 0.05 1 327 79 85 THR CA C 61.48 0.05 1 328 79 85 THR CB C 72.13 0.05 1 329 79 85 THR CG2 C 21.82 0.05 1 330 79 85 THR N N 120.23 0.05 1 331 80 86 ILE H H 8.97 0.02 1 332 80 86 ILE HA H 5.14 0.02 1 333 80 86 ILE HB H 2.11 0.02 1 334 80 86 ILE HG12 H 1.82 0.02 2 335 80 86 ILE HG13 H 1.07 0.02 2 336 80 86 ILE HG2 H 1.04 0.02 1 337 80 86 ILE HD1 H 0.75 0.02 1 338 80 86 ILE C C 174.34 0.05 1 339 80 86 ILE CA C 59.35 0.05 1 340 80 86 ILE CB C 39.55 0.05 1 341 80 86 ILE CG1 C 25.75 0.05 1 342 80 86 ILE CG2 C 21.57 0.05 1 343 80 86 ILE CD1 C 14.25 0.05 1 344 80 86 ILE N N 119.62 0.05 1 345 81 87 GLU H H 8.35 0.02 1 346 81 87 GLU HA H 5.00 0.02 1 347 81 87 GLU HB2 H 1.60 0.02 1 348 81 87 GLU HB3 H 1.60 0.02 1 349 81 87 GLU HG2 H 1.98 0.02 2 350 81 87 GLU HG3 H 1.72 0.02 2 351 81 87 GLU C C 176.13 0.05 1 352 81 87 GLU CA C 54.56 0.05 1 353 81 87 GLU CB C 33.39 0.05 1 354 81 87 GLU CG C 35.83 0.05 1 355 81 87 GLU N N 119.96 0.05 1 356 82 88 CYS H H 8.22 0.02 1 357 82 88 CYS HA H 4.93 0.02 1 358 82 88 CYS HB2 H 3.13 0.02 2 359 82 88 CYS HB3 H 3.03 0.02 2 360 82 88 CYS C C 174.43 0.05 1 361 82 88 CYS CA C 54.24 0.05 1 362 82 88 CYS CB C 43.72 0.05 1 363 82 88 CYS N N 123.11 0.05 1 364 83 89 LEU H H 8.91 0.02 1 365 83 89 LEU HA H 4.53 0.02 1 366 83 89 LEU HB2 H 1.74 0.02 1 367 83 89 LEU HB3 H 1.67 0.02 1 368 83 89 LEU HG H 1.46 0.02 1 369 83 89 LEU HD1 H 0.74 0.02 1 370 83 89 LEU HD2 H 0.77 0.02 1 371 83 89 LEU CA C 53.90 0.05 1 372 83 89 LEU CB C 40.20 0.05 1 373 83 89 LEU CG C 27.52 0.05 1 374 83 89 LEU CD1 C 25.77 0.05 1 375 83 89 LEU CD2 C 22.56 0.05 1 376 83 89 LEU N N 131.66 0.05 1 377 84 90 PRO HA H 4.37 0.02 1 378 84 90 PRO HB2 H 2.00 0.02 2 379 84 90 PRO HB3 H 1.89 0.02 2 380 84 90 PRO HG3 H 2.23 0.02 2 381 84 90 PRO HD2 H 3.79 0.02 2 382 84 90 PRO HD3 H 3.70 0.02 2 383 84 90 PRO CA C 63.19 0.05 1 384 84 90 PRO CB C 31.93 0.05 1 385 84 90 PRO CG C 27.20 0.05 1 386 84 90 PRO CD C 50.61 0.05 1 387 85 91 SER H H 7.66 0.02 1 388 85 91 SER HA H 3.87 0.02 1 389 85 91 SER HB2 H 4.09 0.02 2 390 85 91 SER HB3 H 3.96 0.02 2 391 85 91 SER C C 174.35 0.05 1 392 85 91 SER CA C 58.97 0.05 1 393 85 91 SER CB C 63.82 0.05 1 394 85 91 SER N N 117.62 0.05 1 395 86 92 ASP H H 8.49 0.02 1 396 86 92 ASP HA H 4.14 0.02 1 397 86 92 ASP HB2 H 2.70 0.02 1 398 86 92 ASP HB3 H 2.70 0.02 1 399 86 92 ASP C C 174.48 0.05 1 400 86 92 ASP CA C 54.98 0.05 1 401 86 92 ASP CB C 37.85 0.05 1 402 86 92 ASP N N 117.59 0.05 1 403 87 93 ASN H H 7.26 0.02 1 404 87 93 ASN HA H 4.53 0.02 1 405 87 93 ASN HB2 H 2.55 0.02 1 406 87 93 ASN HB3 H 2.07 0.02 1 407 87 93 ASN HD21 H 6.58 0.02 1 408 87 93 ASN HD22 H 6.48 0.02 1 409 87 93 ASN CA C 52.48 0.05 1 410 87 93 ASN CB C 40.04 0.05 1 411 87 93 ASN N N 117.16 0.05 1 412 87 93 ASN ND2 N 106.80 0.05 1 413 88 94 ALA HA H 4.73 0.02 1 414 88 94 ALA HB H 1.04 0.02 1 415 88 94 ALA C C 174.62 0.05 1 416 88 94 ALA CA C 51.23 0.05 1 417 88 94 ALA CB C 20.54 0.05 1 418 89 95 VAL H H 8.74 0.02 1 419 89 95 VAL HA H 5.10 0.02 1 420 89 95 VAL HB H 1.78 0.02 1 421 89 95 VAL HG1 H 0.03 0.02 1 422 89 95 VAL HG2 H 0.49 0.02 1 423 89 95 VAL C C 172.75 0.05 1 424 89 95 VAL CA C 58.98 0.05 1 425 89 95 VAL CB C 36.22 0.05 1 426 89 95 VAL CG1 C 20.57 0.05 1 427 89 95 VAL CG2 C 18.04 0.05 1 428 89 95 VAL N N 116.58 0.05 1 429 90 96 PHE H H 8.95 0.02 1 430 90 96 PHE HA H 5.15 0.02 1 431 90 96 PHE HB2 H 2.58 0.02 1 432 90 96 PHE HB3 H 2.68 0.02 1 433 90 96 PHE HD1 H 6.92 0.02 1 434 90 96 PHE HD2 H 6.92 0.02 1 435 90 96 PHE HE1 H 6.82 0.02 1 436 90 96 PHE HE2 H 6.82 0.02 1 437 90 96 PHE HZ H 7.03 0.02 1 438 90 96 PHE C C 172.91 0.05 1 439 90 96 PHE CA C 55.80 0.05 1 440 90 96 PHE CB C 43.65 0.05 1 441 90 96 PHE N N 120.30 0.05 1 442 91 97 VAL H H 9.09 0.02 1 443 91 97 VAL HA H 4.46 0.02 1 444 91 97 VAL HB H 1.67 0.02 1 445 91 97 VAL HG1 H 0.66 0.02 1 446 91 97 VAL HG2 H 0.66 0.02 1 447 91 97 VAL C C 175.91 0.05 1 448 91 97 VAL CA C 60.78 0.05 1 449 91 97 VAL CB C 32.02 0.05 1 450 91 97 VAL CG1 C 20.31 0.05 1 451 91 97 VAL CG2 C 19.70 0.05 1 452 91 97 VAL N N 129.02 0.05 1 453 92 98 ALA H H 8.68 0.02 1 454 92 98 ALA HA H 4.50 0.02 1 455 92 98 ALA HB H 1.88 0.02 1 456 92 98 ALA CA C 50.85 0.05 1 457 92 98 ALA CB C 18.05 0.05 1 458 92 98 ALA N N 129.76 0.05 1 459 93 99 PRO HA H 4.16 0.02 1 460 93 99 PRO HB2 H 1.86 0.02 1 461 93 99 PRO HB3 H 2.32 0.02 1 462 93 99 PRO HG2 H 1.78 0.02 2 463 93 99 PRO HG3 H 0.97 0.02 2 464 93 99 PRO HD2 H 3.88 0.02 1 465 93 99 PRO HD3 H 4.24 0.02 1 466 93 99 PRO CA C 65.40 0.05 1 467 93 99 PRO CB C 31.94 0.05 1 468 93 99 PRO CG C 28.20 0.05 1 469 93 99 PRO CD C 50.69 0.05 1 470 94 100 ASP H H 7.89 0.02 1 471 94 100 ASP HA H 4.42 0.02 1 472 94 100 ASP HB2 H 3.00 0.02 1 473 94 100 ASP HB3 H 2.62 0.02 1 474 94 100 ASP C C 176.98 0.05 1 475 94 100 ASP CA C 53.53 0.05 1 476 94 100 ASP CB C 39.58 0.05 1 477 94 100 ASP N N 113.22 0.05 1 478 95 101 GLY H H 8.50 0.02 1 479 95 101 GLY HA2 H 3.37 0.02 1 480 95 101 GLY HA3 H 4.20 0.02 1 481 95 101 GLY C C 174.44 0.05 1 482 95 101 GLY CA C 44.56 0.05 1 483 95 101 GLY N N 109.12 0.05 1 484 96 102 THR H H 8.10 0.02 1 485 96 102 THR HA H 3.78 0.02 1 486 96 102 THR HB H 3.88 0.02 1 487 96 102 THR HG2 H 0.46 0.02 1 488 96 102 THR C C 172.59 0.05 1 489 96 102 THR CA C 64.66 0.05 1 490 96 102 THR CB C 68.33 0.05 1 491 96 102 THR CG2 C 20.50 0.05 1 492 96 102 THR N N 120.35 0.05 1 493 97 103 THR H H 7.85 0.02 1 494 97 103 THR HA H 4.59 0.02 1 495 97 103 THR HB H 3.92 0.02 1 496 97 103 THR HG2 H 0.76 0.02 1 497 97 103 THR C C 173.00 0.05 1 498 97 103 THR CA C 62.70 0.05 1 499 97 103 THR CB C 68.84 0.05 1 500 97 103 THR CG2 C 21.32 0.05 1 501 97 103 THR N N 122.66 0.05 1 502 98 104 TYR H H 9.46 0.02 1 503 98 104 TYR HA H 4.94 0.02 1 504 98 104 TYR HB2 H 2.73 0.02 1 505 98 104 TYR HB3 H 2.73 0.02 1 506 98 104 TYR HD1 H 7.08 0.02 1 507 98 104 TYR HD2 H 7.08 0.02 1 508 98 104 TYR HE1 H 6.66 0.02 1 509 98 104 TYR HE2 H 6.66 0.02 1 510 98 104 TYR C C 178.97 0.05 1 511 98 104 TYR CA C 56.51 0.05 1 512 98 104 TYR CB C 42.95 0.05 1 513 98 104 TYR N N 122.89 0.05 1 514 99 105 ALA H H 9.11 0.02 1 515 99 105 ALA HA H 4.11 0.02 1 516 99 105 ALA HB H 1.34 0.02 1 517 99 105 ALA C C 178.01 0.05 1 518 99 105 ALA CA C 52.27 0.05 1 519 99 105 ALA CB C 22.05 0.05 1 520 99 105 ALA N N 121.76 0.05 1 521 100 106 LEU H H 8.95 0.02 1 522 100 106 LEU HA H 4.47 0.02 1 523 100 106 LEU HB2 H 1.33 0.02 1 524 100 106 LEU HB3 H 1.26 0.02 1 525 100 106 LEU HD1 H 0.69 0.02 1 526 100 106 LEU HD2 H 0.61 0.02 1 527 100 106 LEU C C 174.72 0.05 1 528 100 106 LEU CA C 54.14 0.05 1 529 100 106 LEU CB C 44.63 0.05 1 530 100 106 LEU CG C 25.05 0.05 1 531 100 106 LEU CD1 C 27.69 0.05 1 532 100 106 LEU CD2 C 25.11 0.05 1 533 100 106 LEU N N 119.33 0.05 1 534 101 107 ASN H H 7.55 0.02 1 535 101 107 ASN HA H 4.92 0.02 1 536 101 107 ASN HB2 H 3.42 0.02 1 537 101 107 ASN HB3 H 2.93 0.02 1 538 101 107 ASN HD21 H 8.05 0.02 1 539 101 107 ASN HD22 H 7.69 0.02 1 540 101 107 ASN CA C 49.93 0.05 1 541 101 107 ASN CB C 40.60 0.05 1 542 101 107 ASN N N 112.60 0.05 1 543 101 107 ASN ND2 N 110.64 0.05 1 544 102 108 ASP HA H 4.19 0.02 1 545 102 108 ASP HB2 H 2.64 0.02 1 546 102 108 ASP HB3 H 2.64 0.02 1 547 102 108 ASP C C 178.77 0.05 1 548 102 108 ASP CA C 56.88 0.05 1 549 102 108 ASP CB C 39.98 0.05 1 550 103 109 ARG H H 7.97 0.02 1 551 103 109 ARG HA H 3.83 0.02 1 552 103 109 ARG HB2 H 1.76 0.02 1 553 103 109 ARG HB3 H 1.90 0.02 1 554 103 109 ARG HG2 H 1.76 0.02 1 555 103 109 ARG HG3 H 1.76 0.02 1 556 103 109 ARG HD2 H 3.26 0.02 1 557 103 109 ARG HD3 H 3.26 0.02 1 558 103 109 ARG HE H 8.08 0.02 1 559 103 109 ARG C C 178.55 0.05 1 560 103 109 ARG CA C 59.38 0.05 1 561 103 109 ARG CB C 29.50 0.05 1 562 103 109 ARG CG C 27.66 0.05 1 563 103 109 ARG CD C 42.86 0.05 1 564 103 109 ARG N N 119.37 0.05 1 565 103 109 ARG NE N 84.60 0.05 1 566 104 110 ALA H H 7.61 0.02 1 567 104 110 ALA HA H 4.21 0.02 1 568 104 110 ALA HB H 1.53 0.02 1 569 104 110 ALA C C 179.51 0.05 1 570 104 110 ALA CA C 54.75 0.05 1 571 104 110 ALA CB C 19.67 0.05 1 572 104 110 ALA N N 120.11 0.05 1 573 105 111 GLU H H 7.75 0.02 1 574 105 111 GLU HA H 4.71 0.02 1 575 105 111 GLU HB2 H 2.09 0.02 1 576 105 111 GLU HB3 H 2.09 0.02 1 577 105 111 GLU HG2 H 2.36 0.02 2 578 105 111 GLU HG3 H 1.98 0.02 2 579 105 111 GLU C C 181.71 0.05 1 580 105 111 GLU CA C 58.68 0.05 1 581 105 111 GLU CB C 29.49 0.05 1 582 105 111 GLU CG C 37.36 0.05 1 583 105 111 GLU N N 120.46 0.05 1 584 106 112 LYS H H 8.38 0.02 1 585 106 112 LYS HA H 4.02 0.02 1 586 106 112 LYS HB2 H 1.89 0.02 1 587 106 112 LYS HB3 H 1.89 0.02 1 588 106 112 LYS HG2 H 1.54 0.02 2 589 106 112 LYS HG3 H 1.48 0.02 2 590 106 112 LYS HE2 H 2.96 0.02 1 591 106 112 LYS HE3 H 2.96 0.02 1 592 106 112 LYS C C 177.89 0.05 1 593 106 112 LYS CA C 58.47 0.05 1 594 106 112 LYS CB C 31.73 0.05 1 595 106 112 LYS CG C 25.54 0.05 1 596 106 112 LYS CD C 28.84 0.05 1 597 106 112 LYS CE C 42.14 0.05 1 598 106 112 LYS N N 121.98 0.05 1 599 107 113 ALA H H 7.40 0.02 1 600 107 113 ALA HA H 4.26 0.02 1 601 107 113 ALA HB H 1.50 0.02 1 602 107 113 ALA C C 177.21 0.05 1 603 107 113 ALA CA C 52.27 0.05 1 604 107 113 ALA CB C 18.74 0.05 1 605 107 113 ALA N N 119.85 0.05 1 606 108 114 GLY H H 7.56 0.02 1 607 108 114 GLY HA2 H 4.16 0.02 1 608 108 114 GLY HA3 H 3.52 0.02 1 609 108 114 GLY C C 174.30 0.05 1 610 108 114 GLY CA C 44.61 0.05 1 611 108 114 GLY N N 104.56 0.05 1 612 109 115 HIS H H 7.59 0.02 1 613 109 115 HIS HA H 4.77 0.02 1 614 109 115 HIS HB2 H 2.51 0.02 1 615 109 115 HIS HB3 H 2.67 0.02 1 616 109 115 HIS HD2 H 6.89 0.02 1 617 109 115 HIS CA C 54.58 0.05 1 618 109 115 HIS CB C 29.59 0.05 1 619 109 115 HIS N N 122.55 0.05 1 620 110 116 PRO HD2 H 3.78 0.02 2 621 110 116 PRO HD3 H 3.48 0.02 2 622 110 116 PRO CD C 50.47 0.05 1 623 111 117 PRO HA H 4.56 0.02 1 624 111 117 PRO HB2 H 1.81 0.02 1 625 111 117 PRO HB3 H 2.36 0.02 1 626 111 117 PRO HD3 H 3.81 0.02 2 627 111 117 PRO CA C 62.73 0.05 1 628 111 117 PRO CB C 32.80 0.05 1 629 111 117 PRO CG C 27.65 0.05 1 630 111 117 PRO CD C 50.42 0.05 1 631 112 118 ILE H H 7.89 0.02 1 632 112 118 ILE HA H 3.86 0.02 1 633 112 118 ILE HB H 1.82 0.02 1 634 112 118 ILE HG12 H 0.86 0.02 2 635 112 118 ILE HG13 H 0.79 0.02 2 636 112 118 ILE HG2 H 0.56 0.02 1 637 112 118 ILE HD1 H 0.32 0.02 1 638 112 118 ILE C C 172.80 0.05 1 639 112 118 ILE CA C 61.19 0.05 1 640 112 118 ILE CB C 40.44 0.05 1 641 112 118 ILE CG1 C 31.06 0.05 1 642 112 118 ILE CG2 C 16.58 0.05 1 643 112 118 ILE CD1 C 16.20 0.05 1 644 112 118 ILE N N 119.77 0.05 1 645 113 119 THR H H 7.07 0.02 1 646 113 119 THR HA H 3.01 0.02 1 647 113 119 THR HB H 3.94 0.02 1 648 113 119 THR HG2 H 1.07 0.02 1 649 113 119 THR CA C 66.86 0.05 1 650 113 119 THR CB C 66.92 0.05 1 651 113 119 THR CG2 C 22.87 0.05 1 652 113 119 THR N N 113.61 0.05 1 653 114 120 PRO HA H 4.34 0.02 1 654 114 120 PRO HB2 H 2.40 0.02 1 655 114 120 PRO HB3 H 1.72 0.02 1 656 114 120 PRO HG2 H 2.04 0.02 1 657 114 120 PRO HG3 H 2.04 0.02 1 658 114 120 PRO HD2 H 3.51 0.02 1 659 114 120 PRO HD3 H 3.51 0.02 1 660 114 120 PRO CA C 66.08 0.05 1 661 114 120 PRO CB C 32.08 0.05 1 662 114 120 PRO CG C 28.40 0.05 1 663 114 120 PRO CD C 50.65 0.05 1 664 115 121 ILE H H 7.51 0.02 1 665 115 121 ILE HA H 4.61 0.02 1 666 115 121 ILE HB H 2.12 0.02 1 667 115 121 ILE HG12 H 0.82 0.02 2 668 115 121 ILE HG13 H 0.06 0.02 2 669 115 121 ILE HG2 H 0.65 0.02 1 670 115 121 ILE HD1 H 0.59 0.02 1 671 115 121 ILE C C 174.80 0.05 1 672 115 121 ILE CA C 60.00 0.05 1 673 115 121 ILE CB C 37.86 0.05 1 674 115 121 ILE CG1 C 26.82 0.05 1 675 115 121 ILE CG2 C 17.08 0.05 1 676 115 121 ILE CD1 C 16.36 0.05 1 677 115 121 ILE N N 134.77 0.05 1 678 116 122 ARG H H 7.28 0.02 1 679 116 122 ARG HA H 3.97 0.02 1 680 116 122 ARG HB2 H 1.76 0.02 2 681 116 122 ARG HB3 H 1.10 0.02 2 682 116 122 ARG HG2 H 1.37 0.02 2 683 116 122 ARG HG3 H 0.73 0.02 2 684 116 122 ARG HD2 H 2.78 0.02 1 685 116 122 ARG HD3 H 2.78 0.02 1 686 116 122 ARG C C 174.91 0.05 1 687 116 122 ARG CA C 57.78 0.05 1 688 116 122 ARG CB C 31.87 0.05 1 689 116 122 ARG CG C 27.68 0.05 1 690 116 122 ARG CD C 44.51 0.05 1 691 116 122 ARG N N 120.89 0.05 1 692 117 123 ALA H H 8.15 0.02 1 693 117 123 ALA HA H 4.23 0.02 1 694 117 123 ALA HB H 0.99 0.02 1 695 117 123 ALA C C 176.29 0.05 1 696 117 123 ALA CA C 50.78 0.05 1 697 117 123 ALA CB C 20.29 0.05 1 698 117 123 ALA N N 125.40 0.05 1 699 118 124 LYS H H 8.36 0.02 1 700 118 124 LYS HA H 4.59 0.02 1 701 118 124 LYS HB2 H 1.54 0.02 1 702 118 124 LYS HB3 H 1.54 0.02 1 703 118 124 LYS HG2 H 1.34 0.02 2 704 118 124 LYS HG3 H 0.90 0.02 2 705 118 124 LYS HD2 H 1.42 0.02 1 706 118 124 LYS HD3 H 1.42 0.02 1 707 118 124 LYS HE2 H 2.74 0.02 2 708 118 124 LYS HE3 H 2.61 0.02 2 709 118 124 LYS C C 177.40 0.05 1 710 118 124 LYS CA C 55.67 0.05 1 711 118 124 LYS CB C 34.51 0.05 1 712 118 124 LYS CG C 25.62 0.05 1 713 118 124 LYS CD C 29.29 0.05 1 714 118 124 LYS CE C 41.94 0.05 1 715 118 124 LYS N N 119.89 0.05 1 716 119 125 GLY H H 8.32 0.02 1 717 119 125 GLY HA2 H 3.62 0.02 1 718 119 125 GLY HA3 H 4.38 0.02 1 719 119 125 GLY CA C 43.61 0.05 1 720 119 125 GLY N N 108.63 0.05 1 721 124 130 TYR HA H 4.90 0.02 1 722 124 130 TYR HB2 H 2.44 0.02 1 723 124 130 TYR HB3 H 3.06 0.02 1 724 124 130 TYR HD1 H 6.85 0.02 1 725 124 130 TYR HD2 H 6.85 0.02 1 726 124 130 TYR HE1 H 6.70 0.02 1 727 124 130 TYR HE2 H 6.70 0.02 1 728 124 130 TYR C C 177.43 0.05 1 729 124 130 TYR CA C 57.97 0.05 1 730 124 130 TYR CB C 38.65 0.05 1 731 125 131 ILE H H 8.34 0.02 1 732 125 131 ILE HA H 3.84 0.02 1 733 125 131 ILE HB H 1.39 0.02 1 734 125 131 ILE HG12 H 1.06 0.02 1 735 125 131 ILE HG13 H 1.44 0.02 1 736 125 131 ILE HG2 H 0.92 0.02 1 737 125 131 ILE HD1 H 0.77 0.02 1 738 125 131 ILE CA C 61.73 0.05 1 739 125 131 ILE CB C 38.51 0.05 1 740 125 131 ILE CG1 C 28.39 0.05 1 741 125 131 ILE CG2 C 16.55 0.05 1 742 125 131 ILE CD1 C 12.66 0.05 1 743 125 131 ILE N N 123.67 0.05 1 744 126 132 SER HA H 4.07 0.02 1 745 126 132 SER HB2 H 4.13 0.02 2 746 126 132 SER HB3 H 3.74 0.02 2 747 126 132 SER C C 176.29 0.05 1 748 126 132 SER CA C 59.19 0.05 1 749 126 132 SER CB C 63.20 0.05 1 750 127 133 LEU H H 8.79 0.02 1 751 127 133 LEU HA H 3.94 0.02 1 752 127 133 LEU HB2 H 1.63 0.02 1 753 127 133 LEU HB3 H 1.47 0.02 1 754 127 133 LEU HG H 1.58 0.02 1 755 127 133 LEU HD1 H 0.63 0.02 1 756 127 133 LEU HD2 H 0.49 0.02 1 757 127 133 LEU C C 176.66 0.05 1 758 127 133 LEU CA C 55.11 0.05 1 759 127 133 LEU CB C 42.93 0.05 1 760 127 133 LEU CG C 26.83 0.05 1 761 127 133 LEU CD1 C 25.53 0.05 1 762 127 133 LEU CD2 C 23.33 0.05 1 763 127 133 LEU N N 127.03 0.05 1 764 128 134 GLY H H 8.45 0.02 1 765 128 134 GLY HA2 H 3.56 0.02 1 766 128 134 GLY HA3 H 3.88 0.02 1 767 128 134 GLY CA C 48.53 0.05 1 768 128 134 GLY N N 106.60 0.05 1 769 129 135 ALA HA H 4.23 0.02 1 770 129 135 ALA HB H 1.34 0.02 1 771 129 135 ALA C C 180.41 0.05 1 772 129 135 ALA CA C 54.92 0.05 1 773 129 135 ALA CB C 19.13 0.05 1 774 130 136 LEU H H 8.04 0.02 1 775 130 136 LEU HA H 3.92 0.02 1 776 130 136 LEU HB2 H 0.94 0.02 1 777 130 136 LEU HB3 H 1.63 0.02 1 778 130 136 LEU HG H 1.37 0.02 1 779 130 136 LEU HD1 H 0.79 0.02 1 780 130 136 LEU HD2 H 0.10 0.02 1 781 130 136 LEU C C 179.02 0.05 1 782 130 136 LEU CA C 57.63 0.05 1 783 130 136 LEU CB C 42.14 0.05 1 784 130 136 LEU CG C 26.41 0.05 1 785 130 136 LEU CD1 C 23.86 0.05 1 786 130 136 LEU CD2 C 26.38 0.05 1 787 130 136 LEU N N 122.55 0.05 1 788 131 137 LEU H H 9.06 0.02 1 789 131 137 LEU HA H 3.92 0.02 1 790 131 137 LEU HB2 H 1.29 0.02 1 791 131 137 LEU HB3 H 1.88 0.02 1 792 131 137 LEU HG H 1.52 0.02 1 793 131 137 LEU HD1 H 0.81 0.02 1 794 131 137 LEU HD2 H 0.91 0.02 1 795 131 137 LEU C C 177.91 0.05 1 796 131 137 LEU CA C 58.57 0.05 1 797 131 137 LEU CB C 40.72 0.05 1 798 131 137 LEU CG C 27.32 0.05 1 799 131 137 LEU CD1 C 23.57 0.05 1 800 131 137 LEU CD2 C 25.22 0.05 1 801 131 137 LEU N N 121.91 0.05 1 802 132 138 SER H H 8.73 0.02 1 803 132 138 SER HA H 3.97 0.02 1 804 132 138 SER HB2 H 3.89 0.02 1 805 132 138 SER HB3 H 3.89 0.02 1 806 132 138 SER C C 177.14 0.05 1 807 132 138 SER CA C 62.34 0.05 1 808 132 138 SER CB C 62.37 0.05 1 809 132 138 SER N N 115.53 0.05 1 810 133 139 THR H H 7.75 0.02 1 811 133 139 THR HA H 3.86 0.02 1 812 133 139 THR HB H 4.15 0.02 1 813 133 139 THR HG2 H 1.14 0.02 1 814 133 139 THR C C 175.67 0.05 1 815 133 139 THR CA C 66.93 0.05 1 816 133 139 THR CB C 68.88 0.05 1 817 133 139 THR CG2 C 21.44 0.05 1 818 133 139 THR N N 116.96 0.05 1 819 134 140 THR H H 7.57 0.02 1 820 134 140 THR HA H 3.78 0.02 1 821 134 140 THR HB H 3.77 0.02 1 822 134 140 THR HG2 H 1.03 0.02 1 823 134 140 THR C C 176.75 0.05 1 824 134 140 THR CA C 67.65 0.05 1 825 134 140 THR CB C 67.56 0.05 1 826 134 140 THR CG2 C 23.49 0.05 1 827 134 140 THR N N 118.83 0.05 1 828 135 141 LEU H H 8.65 0.02 1 829 135 141 LEU HA H 4.49 0.02 1 830 135 141 LEU HB2 H 1.78 0.02 1 831 135 141 LEU HB3 H 1.44 0.02 1 832 135 141 LEU HG H 1.67 0.02 1 833 135 141 LEU HD1 H 0.83 0.02 1 834 135 141 LEU HD2 H 0.76 0.02 1 835 135 141 LEU C C 180.05 0.05 1 836 135 141 LEU CA C 57.01 0.05 1 837 135 141 LEU CB C 40.61 0.05 1 838 135 141 LEU CG C 27.11 0.05 1 839 135 141 LEU CD1 C 25.54 0.05 1 840 135 141 LEU CD2 C 22.27 0.05 1 841 135 141 LEU N N 121.42 0.05 1 842 136 142 ASN H H 7.36 0.02 1 843 136 142 ASN HA H 4.54 0.02 1 844 136 142 ASN HB2 H 2.83 0.02 1 845 136 142 ASN HB3 H 2.83 0.02 1 846 136 142 ASN HD21 H 7.66 0.02 1 847 136 142 ASN HD22 H 6.88 0.02 1 848 136 142 ASN C C 175.98 0.05 1 849 136 142 ASN CA C 54.77 0.05 1 850 136 142 ASN CB C 38.44 0.05 1 851 136 142 ASN N N 117.01 0.05 1 852 136 142 ASN ND2 N 112.90 0.05 1 853 137 143 LEU H H 7.81 0.02 1 854 137 143 LEU HA H 4.16 0.02 1 855 137 143 LEU HB2 H 2.04 0.02 1 856 137 143 LEU HB3 H 1.46 0.02 1 857 137 143 LEU HG H 1.88 0.02 1 858 137 143 LEU HD1 H 0.74 0.02 1 859 137 143 LEU HD2 H 0.75 0.02 1 860 137 143 LEU CA C 55.43 0.05 1 861 137 143 LEU CB C 41.57 0.05 1 862 137 143 LEU CG C 26.2 0.05 1 863 137 143 LEU CD1 C 25.86 0.05 1 864 137 143 LEU CD2 C 22.40 0.05 1 865 137 143 LEU N N 116.94 0.05 1 866 138 144 CYS H H 7.45 0.02 1 867 138 144 CYS HA H 4.41 0.02 1 868 138 144 CYS HB2 H 2.98 0.02 1 869 138 144 CYS HB3 H 3.35 0.02 1 870 138 144 CYS CA C 55.48 0.05 1 871 138 144 CYS CB C 41.20 0.05 1 872 138 144 CYS N N 115.43 0.05 1 873 139 145 GLY C C 178.80 0.05 1 874 139 145 GLY CA C 45.50 0.05 1 875 140 146 LYS H H 7.76 0.02 1 876 140 146 LYS HA H 4.32 0.02 1 877 140 146 LYS HB2 H 1.67 0.02 1 878 140 146 LYS HB3 H 1.67 0.02 1 879 140 146 LYS C C 175.82 0.05 1 880 140 146 LYS CA C 55.68 0.05 1 881 140 146 LYS CB C 32.80 0.05 1 882 140 146 LYS CG C 24.96 0.05 1 883 140 146 LYS CD C 28.45 0.05 1 884 140 146 LYS CE C 41.36 0.05 1 885 140 146 LYS N N 119.83 0.05 1 886 141 147 GLY H H 7.96 0.02 1 887 141 147 GLY HA2 H 3.72 0.02 1 888 141 147 GLY HA3 H 3.72 0.02 1 889 141 147 GLY CA C 46.10 0.05 1 890 141 147 GLY N N 114.86 0.05 1 stop_ save_