data_19799 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of LysM the peptidoglycan binding domain of autolysin AtlA from Enterococcus faecalis ; _BMRB_accession_number 19799 _BMRB_flat_file_name bmr19799.str _Entry_type original _Submission_date 2014-02-14 _Accession_date 2014-02-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N, 13C chemical shift assignments and solution structure' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baxter Nicola J. . 2 Williamson Michael P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 297 "13C chemical shifts" 230 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-12 original author . stop_ _Original_release_date 2014-06-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular basis for bacterial peptidoglycan recognition by LysM domains' _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mesnage Stephane . . 2 Dellarole Mariano . . 3 Baxter Nicola J. . 4 Rouget Jean-Baptiste . . 5 Dimitrov Jordan D. . 6 Wang Ning . . 7 Fujimoto Yukari . . 8 Hounslow Andrea M. . 9 Lacroix-Desmazes Sebastien . . 10 Fukase Koichi . . 11 Foster Simon J. . 12 Williamson Michael P. . stop_ _Journal_abbreviation 'Nature Communications' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LysM the peptidoglycan binding domain of autolysin AtlA from Enterococcus faecalis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lysm $lysm 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_lysm _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lysm _Molecular_mass 5440.227 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; MGTNTYYTVKSGDTLNKIAA QYGVSVANLRSWNGISGDLI FVGQKLIVKKGSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 THR 4 3 ASN 5 4 THR 6 5 TYR 7 6 TYR 8 7 THR 9 8 VAL 10 9 LYS 11 10 SER 12 11 GLY 13 12 ASP 14 13 THR 15 14 LEU 16 15 ASN 17 16 LYS 18 17 ILE 19 18 ALA 20 19 ALA 21 20 GLN 22 21 TYR 23 22 GLY 24 23 VAL 25 24 SER 26 25 VAL 27 26 ALA 28 27 ASN 29 28 LEU 30 29 ARG 31 30 SER 32 31 TRP 33 32 ASN 34 33 GLY 35 34 ILE 36 35 SER 37 36 GLY 38 37 ASP 39 38 LEU 40 39 ILE 41 40 PHE 42 41 VAL 43 42 GLY 44 43 GLN 45 44 LYS 46 45 LEU 47 46 ILE 48 47 VAL 49 48 LYS 50 49 LYS 51 50 GLY 52 51 SER 53 52 HIS 54 53 HIS 55 54 HIS 56 55 HIS 57 56 HIS 58 57 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 PDB 2MKX "Solution Structure Of Lysm The Peptidoglycan Binding Domain Of Autolysin Atla From Enterococcus Faecalis" 100.00 58 100.00 100.00 1.92e-32 EMBL CBL32623 "Muramidase (flagellum-specific) [Enterococcus sp. 7L76]" 87.93 432 98.04 100.00 3.22e-24 GB EEU16387 "LOW QUALITY PROTEIN: cell wall hydrolase, partial [Enterococcus faecalis ATCC 4200]" 82.76 405 100.00 100.00 7.89e-24 GB EEU84558 "autolysin, partial [Enterococcus faecalis CH188]" 87.93 436 98.04 100.00 8.74e-24 GB EFM65690 "putative muramidase-2, partial [Enterococcus faecalis TX0411]" 87.93 433 98.04 100.00 5.44e-24 GB EFM72497 "putative muramidase-2, partial [Enterococcus faecalis TX0860]" 74.14 400 100.00 100.00 1.08e-20 GB EFM76217 "putative muramidase-2, partial [Enterococcus faecalis TX2134]" 74.14 400 100.00 100.00 1.02e-20 REF WP_002380112 "autolysin, partial [Enterococcus faecalis]" 87.93 436 98.04 100.00 8.74e-24 REF WP_010775020 "autolysin, partial [Enterococcus faecalis]" 65.52 464 100.00 100.00 7.14e-16 REF WP_033625932 "peptidoglycan-binding protein LysM, partial [Enterococcus faecalis]" 87.93 438 98.04 100.00 6.69e-24 REF WP_048951859 "peptigoglycan-binding protein LysM, partial [Enterococcus faecalis]" 87.93 438 98.04 100.00 7.56e-24 REF WP_049095956 "peptigoglycan-binding protein LysM, partial [Enterococcus faecalis]" 63.79 463 100.00 100.00 2.98e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $lysm firmicutes 1351 Bacteria . Enterococcus faecalis 'ATCC 700802 / V583' 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 $lysm 'recombinant technology' . Escherichia coli C43(DE3) pML520 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 $lysm 0.6 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 40 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' 'San Diego, CA' . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'fitted with cryoprobe' 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N/13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N/13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_H(N)CO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(N)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 40 . mM pH 6.0 . 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 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_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lysm _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 GLY HA2 H 4.062 0.005 2 2 1 2 GLY HA3 H 3.939 0.005 2 3 1 2 GLY H H 8.466 0.005 1 4 1 2 GLY C C 174.161 0.050 1 5 1 2 GLY CA C 45.100 0.050 1 6 1 2 GLY N N 110.903 0.050 1 7 2 3 THR H H 8.033 0.005 1 8 2 3 THR HA H 4.349 0.005 1 9 2 3 THR HB H 4.161 0.005 1 10 2 3 THR HG2 H 1.148 0.005 1 11 2 3 THR C C 174.385 0.050 1 12 2 3 THR CA C 61.412 0.050 1 13 2 3 THR CB C 70.028 0.050 1 14 2 3 THR CG2 C 21.575 0.050 1 15 2 3 THR N N 113.079 0.050 1 16 3 4 ASN H H 8.403 0.005 1 17 3 4 ASN HA H 4.797 0.005 1 18 3 4 ASN HB2 H 2.010 0.005 2 19 3 4 ASN HB3 H 2.388 0.005 2 20 3 4 ASN HD21 H 7.004 0.005 2 21 3 4 ASN HD22 H 7.166 0.005 2 22 3 4 ASN C C 174.634 0.050 1 23 3 4 ASN CA C 52.504 0.050 1 24 3 4 ASN CB C 39.620 0.050 1 25 3 4 ASN CG C 175.050 0.050 1 26 3 4 ASN N N 121.005 0.050 1 27 3 4 ASN ND2 N 112.240 0.050 1 28 4 5 THR H H 8.264 0.005 1 29 4 5 THR HA H 4.349 0.005 1 30 4 5 THR HB H 3.682 0.005 1 31 4 5 THR HG2 H 1.140 0.005 1 32 4 5 THR C C 172.910 0.050 1 33 4 5 THR CA C 62.524 0.050 1 34 4 5 THR CB C 69.624 0.050 1 35 4 5 THR CG2 C 21.475 0.050 1 36 4 5 THR N N 117.293 0.050 1 37 5 6 TYR H H 8.887 0.005 1 38 5 6 TYR HA H 5.537 0.005 1 39 5 6 TYR HB2 H 2.714 0.005 1 40 5 6 TYR HB3 H 2.714 0.005 1 41 5 6 TYR HD1 H 6.900 0.005 1 42 5 6 TYR HD2 H 6.900 0.005 1 43 5 6 TYR HE1 H 6.805 0.005 1 44 5 6 TYR HE2 H 6.805 0.005 1 45 5 6 TYR C C 174.901 0.050 1 46 5 6 TYR CA C 56.841 0.050 1 47 5 6 TYR CB C 41.944 0.050 1 48 5 6 TYR CD1 C 133.233 0.050 1 49 5 6 TYR CD2 C 133.233 0.050 1 50 5 6 TYR CE1 C 118.702 0.050 1 51 5 6 TYR CE2 C 118.702 0.050 1 52 5 6 TYR N N 125.362 0.050 1 53 6 7 TYR H H 9.338 0.005 1 54 6 7 TYR HA H 4.588 0.005 1 55 6 7 TYR HB2 H 2.329 0.005 2 56 6 7 TYR HB3 H 2.747 0.005 2 57 6 7 TYR HD1 H 7.004 0.005 1 58 6 7 TYR HD2 H 7.004 0.005 1 59 6 7 TYR HE1 H 6.906 0.005 1 60 6 7 TYR HE2 H 6.906 0.005 1 61 6 7 TYR C C 173.568 0.050 1 62 6 7 TYR CA C 57.479 0.050 1 63 6 7 TYR CB C 44.163 0.050 1 64 6 7 TYR CD1 C 132.664 0.050 1 65 6 7 TYR CD2 C 132.664 0.050 1 66 6 7 TYR CE1 C 118.330 0.050 1 67 6 7 TYR CE2 C 118.330 0.050 1 68 6 7 TYR N N 123.590 0.050 1 69 7 8 THR H H 7.482 0.005 1 70 7 8 THR HA H 4.701 0.005 1 71 7 8 THR HB H 3.615 0.005 1 72 7 8 THR HG2 H 0.915 0.005 1 73 7 8 THR C C 172.279 0.050 1 74 7 8 THR CA C 61.635 0.050 1 75 7 8 THR CB C 68.780 0.050 1 76 7 8 THR CG2 C 21.374 0.050 1 77 7 8 THR N N 124.727 0.050 1 78 8 9 VAL H H 8.660 0.005 1 79 8 9 VAL HA H 3.740 0.005 1 80 8 9 VAL HB H 2.306 0.005 1 81 8 9 VAL HG1 H 0.845 0.005 2 82 8 9 VAL HG2 H 1.079 0.005 2 83 8 9 VAL C C 176.689 0.050 1 84 8 9 VAL CA C 64.690 0.050 1 85 8 9 VAL CB C 31.937 0.050 1 86 8 9 VAL CG1 C 23.029 0.050 2 87 8 9 VAL CG2 C 24.015 0.050 2 88 8 9 VAL N N 126.420 0.050 1 89 9 10 LYS H H 9.297 0.005 1 90 9 10 LYS HA H 4.670 0.005 1 91 9 10 LYS HB2 H 1.836 0.005 2 92 9 10 LYS HB3 H 1.850 0.005 2 93 9 10 LYS HG2 H 1.474 0.005 2 94 9 10 LYS HG3 H 1.580 0.005 2 95 9 10 LYS HD2 H 1.738 0.005 1 96 9 10 LYS HD3 H 1.738 0.005 1 97 9 10 LYS HE2 H 3.118 0.005 1 98 9 10 LYS HE3 H 3.118 0.005 1 99 9 10 LYS C C 176.438 0.050 1 100 9 10 LYS CA C 54.415 0.050 1 101 9 10 LYS CB C 35.596 0.050 1 102 9 10 LYS CG C 24.301 0.050 1 103 9 10 LYS CD C 29.033 0.050 1 104 9 10 LYS CE C 42.339 0.050 1 105 9 10 LYS N N 130.614 0.050 1 106 10 11 SER H H 8.766 0.005 1 107 10 11 SER HA H 4.050 0.005 1 108 10 11 SER HB2 H 3.848 0.005 1 109 10 11 SER HB3 H 3.848 0.005 1 110 10 11 SER C C 175.932 0.050 1 111 10 11 SER CA C 60.451 0.050 1 112 10 11 SER CB C 62.680 0.050 1 113 10 11 SER N N 116.022 0.050 1 114 11 12 GLY H H 9.067 0.005 1 115 11 12 GLY HA2 H 3.668 0.005 2 116 11 12 GLY HA3 H 4.398 0.005 2 117 11 12 GLY C C 174.938 0.050 1 118 11 12 GLY CA C 45.090 0.050 1 119 11 12 GLY N N 116.079 0.050 1 120 12 13 ASP H H 7.963 0.005 1 121 12 13 ASP HA H 4.613 0.005 1 122 12 13 ASP HB2 H 2.457 0.005 2 123 12 13 ASP HB3 H 3.196 0.005 2 124 12 13 ASP C C 176.265 0.050 1 125 12 13 ASP CA C 56.030 0.050 1 126 12 13 ASP CB C 41.845 0.050 1 127 12 13 ASP N N 120.579 0.050 1 128 13 14 THR H H 6.809 0.005 1 129 13 14 THR HA H 4.657 0.005 1 130 13 14 THR HB H 4.590 0.005 1 131 13 14 THR HG2 H 1.271 0.005 1 132 13 14 THR C C 174.774 0.050 1 133 13 14 THR CA C 58.612 0.050 1 134 13 14 THR CB C 72.416 0.050 1 135 13 14 THR CG2 C 21.831 0.050 1 136 13 14 THR N N 106.911 0.050 1 137 14 15 LEU H H 9.478 0.005 1 138 14 15 LEU HA H 3.900 0.005 1 139 14 15 LEU HB2 H 1.533 0.005 2 140 14 15 LEU HB3 H 1.752 0.005 2 141 14 15 LEU HG H 1.696 0.005 1 142 14 15 LEU HD1 H 0.809 0.005 2 143 14 15 LEU HD2 H 0.896 0.005 2 144 14 15 LEU C C 178.071 0.050 1 145 14 15 LEU CA C 58.460 0.050 1 146 14 15 LEU CB C 41.774 0.050 1 147 14 15 LEU CG C 27.091 0.050 1 148 14 15 LEU CD1 C 24.936 0.050 2 149 14 15 LEU CD2 C 25.972 0.050 2 150 14 15 LEU N N 122.612 0.050 1 151 15 16 ASN H H 8.471 0.005 1 152 15 16 ASN HA H 4.143 0.005 1 153 15 16 ASN HB2 H 2.654 0.005 2 154 15 16 ASN HB3 H 2.678 0.005 2 155 15 16 ASN HD21 H 7.011 0.005 2 156 15 16 ASN HD22 H 7.689 0.005 2 157 15 16 ASN C C 177.943 0.050 1 158 15 16 ASN CA C 56.545 0.050 1 159 15 16 ASN CB C 38.146 0.050 1 160 15 16 ASN CG C 177.170 0.050 1 161 15 16 ASN N N 114.945 0.050 1 162 15 16 ASN ND2 N 113.020 0.050 1 163 16 17 LYS H H 7.725 0.005 1 164 16 17 LYS HA H 4.033 0.005 1 165 16 17 LYS HB2 H 1.897 0.005 2 166 16 17 LYS HB3 H 1.960 0.005 2 167 16 17 LYS HG2 H 1.435 0.005 2 168 16 17 LYS HG3 H 1.580 0.005 2 169 16 17 LYS HD2 H 1.755 0.005 2 170 16 17 LYS HD3 H 1.772 0.005 2 171 16 17 LYS HE2 H 2.997 0.005 2 172 16 17 LYS HE3 H 3.039 0.005 2 173 16 17 LYS C C 179.167 0.050 1 174 16 17 LYS CA C 59.702 0.050 1 175 16 17 LYS CB C 33.492 0.050 1 176 16 17 LYS CG C 25.293 0.050 1 177 16 17 LYS CD C 29.976 0.050 1 178 16 17 LYS CE C 42.297 0.050 1 179 16 17 LYS N N 121.113 0.050 1 180 17 18 ILE H H 7.933 0.005 1 181 17 18 ILE HA H 3.510 0.005 1 182 17 18 ILE HB H 1.564 0.005 1 183 17 18 ILE HG12 H 0.784 0.005 2 184 17 18 ILE HG13 H 1.818 0.005 2 185 17 18 ILE HG2 H 0.589 0.005 1 186 17 18 ILE HD1 H 0.810 0.005 1 187 17 18 ILE C C 177.445 0.050 1 188 17 18 ILE CA C 65.182 0.050 1 189 17 18 ILE CB C 38.638 0.050 1 190 17 18 ILE CG1 C 28.126 0.050 1 191 17 18 ILE CG2 C 18.050 0.050 1 192 17 18 ILE CD1 C 15.480 0.050 1 193 17 18 ILE N N 121.712 0.050 1 194 18 19 ALA H H 8.401 0.005 1 195 18 19 ALA HA H 3.842 0.005 1 196 18 19 ALA HB H 1.416 0.005 1 197 18 19 ALA C C 179.665 0.050 1 198 18 19 ALA CA C 55.480 0.050 1 199 18 19 ALA CB C 18.033 0.050 1 200 18 19 ALA N N 121.562 0.050 1 201 19 20 ALA H H 7.500 0.005 1 202 19 20 ALA HA H 4.166 0.005 1 203 19 20 ALA HB H 1.478 0.005 1 204 19 20 ALA C C 180.714 0.050 1 205 19 20 ALA CA C 54.508 0.050 1 206 19 20 ALA CB C 18.049 0.050 1 207 19 20 ALA N N 117.623 0.050 1 208 20 21 GLN H H 7.941 0.005 1 209 20 21 GLN HA H 3.856 0.005 1 210 20 21 GLN HB2 H 1.881 0.005 2 211 20 21 GLN HB3 H 2.056 0.005 2 212 20 21 GLN HG2 H 1.725 0.005 2 213 20 21 GLN HG3 H 1.964 0.005 2 214 20 21 GLN HE21 H 6.575 0.005 2 215 20 21 GLN HE22 H 6.963 0.005 2 216 20 21 GLN C C 177.608 0.050 1 217 20 21 GLN CA C 58.470 0.050 1 218 20 21 GLN CB C 28.282 0.050 1 219 20 21 GLN CG C 33.213 0.050 1 220 20 21 GLN CD C 179.340 0.050 1 221 20 21 GLN N N 118.679 0.050 1 222 20 21 GLN NE2 N 110.150 0.050 1 223 21 22 TYR H H 7.669 0.005 1 224 21 22 TYR HA H 4.366 0.005 1 225 21 22 TYR HB2 H 2.500 0.005 2 226 21 22 TYR HB3 H 3.352 0.005 2 227 21 22 TYR HD1 H 7.169 0.005 1 228 21 22 TYR HD2 H 7.169 0.005 1 229 21 22 TYR HE1 H 6.447 0.005 1 230 21 22 TYR HE2 H 6.447 0.005 1 231 21 22 TYR C C 175.496 0.050 1 232 21 22 TYR CA C 60.036 0.050 1 233 21 22 TYR CB C 39.198 0.050 1 234 21 22 TYR CD1 C 132.992 0.050 1 235 21 22 TYR CD2 C 132.992 0.050 1 236 21 22 TYR CE1 C 118.621 0.050 1 237 21 22 TYR CE2 C 118.621 0.050 1 238 21 22 TYR N N 113.907 0.050 1 239 22 23 GLY H H 7.949 0.005 1 240 22 23 GLY HA2 H 3.948 0.005 2 241 22 23 GLY HA3 H 3.991 0.005 2 242 22 23 GLY C C 174.783 0.050 1 243 22 23 GLY CA C 47.450 0.050 1 244 22 23 GLY N N 111.326 0.050 1 245 23 24 VAL H H 8.040 0.005 1 246 23 24 VAL HA H 4.807 0.005 1 247 23 24 VAL HB H 2.354 0.005 1 248 23 24 VAL HG1 H 0.926 0.005 2 249 23 24 VAL HG2 H 1.200 0.005 2 250 23 24 VAL C C 173.768 0.050 1 251 23 24 VAL CA C 58.434 0.050 1 252 23 24 VAL CB C 34.961 0.050 1 253 23 24 VAL CG1 C 18.653 0.050 2 254 23 24 VAL CG2 C 21.443 0.050 2 255 23 24 VAL N N 113.949 0.050 1 256 24 25 SER H H 8.269 0.005 1 257 24 25 SER HA H 4.655 0.005 1 258 24 25 SER HB2 H 3.850 0.005 2 259 24 25 SER HB3 H 4.226 0.005 2 260 24 25 SER C C 176.015 0.050 1 261 24 25 SER CA C 56.111 0.050 1 262 24 25 SER CB C 65.385 0.050 1 263 24 25 SER N N 115.672 0.050 1 264 25 26 VAL H H 8.866 0.005 1 265 25 26 VAL HA H 3.377 0.005 1 266 25 26 VAL HB H 1.913 0.005 1 267 25 26 VAL HG1 H 0.867 0.005 2 268 25 26 VAL HG2 H 0.956 0.005 2 269 25 26 VAL C C 177.775 0.050 1 270 25 26 VAL CA C 67.140 0.050 1 271 25 26 VAL CB C 31.370 0.050 1 272 25 26 VAL CG1 C 21.557 0.050 2 273 25 26 VAL CG2 C 22.954 0.050 2 274 25 26 VAL N N 122.227 0.050 1 275 26 27 ALA H H 8.218 0.005 1 276 26 27 ALA HA H 3.914 0.005 1 277 26 27 ALA HB H 1.287 0.005 1 278 26 27 ALA C C 180.692 0.050 1 279 26 27 ALA CA C 55.312 0.050 1 280 26 27 ALA CB C 17.825 0.050 1 281 26 27 ALA N N 120.890 0.050 1 282 27 28 ASN H H 7.846 0.005 1 283 27 28 ASN HA H 3.703 0.005 1 284 27 28 ASN HB2 H 0.366 0.005 2 285 27 28 ASN HB3 H 2.268 0.005 2 286 27 28 ASN HD21 H 7.054 0.005 2 287 27 28 ASN HD22 H 7.267 0.005 2 288 27 28 ASN C C 175.308 0.050 1 289 27 28 ASN CA C 55.220 0.050 1 290 27 28 ASN CB C 36.864 0.050 1 291 27 28 ASN N N 118.099 0.050 1 292 27 28 ASN ND2 N 110.379 0.050 1 293 28 29 LEU H H 7.475 0.005 1 294 28 29 LEU HA H 3.743 0.005 1 295 28 29 LEU HB2 H 1.155 0.005 2 296 28 29 LEU HB3 H 1.984 0.005 2 297 28 29 LEU HG H 1.712 0.005 1 298 28 29 LEU HD1 H 0.938 0.005 2 299 28 29 LEU HD2 H 0.771 0.005 2 300 28 29 LEU C C 181.142 0.050 1 301 28 29 LEU CA C 58.257 0.050 1 302 28 29 LEU CB C 42.085 0.050 1 303 28 29 LEU CG C 26.247 0.050 1 304 28 29 LEU CD1 C 25.025 0.050 2 305 28 29 LEU CD2 C 27.276 0.050 2 306 28 29 LEU N N 116.512 0.050 1 307 29 30 ARG H H 8.571 0.005 1 308 29 30 ARG HA H 3.952 0.005 1 309 29 30 ARG HB2 H 2.038 0.005 1 310 29 30 ARG HB3 H 2.038 0.005 1 311 29 30 ARG HG2 H 1.306 0.005 2 312 29 30 ARG HG3 H 1.775 0.005 2 313 29 30 ARG HD2 H 3.026 0.005 2 314 29 30 ARG HD3 H 3.154 0.005 2 315 29 30 ARG HE H 7.326 0.005 1 316 29 30 ARG C C 178.818 0.050 1 317 29 30 ARG CA C 60.783 0.050 1 318 29 30 ARG CB C 30.060 0.050 1 319 29 30 ARG CG C 28.995 0.050 1 320 29 30 ARG CD C 43.648 0.050 1 321 29 30 ARG N N 117.344 0.050 1 322 29 30 ARG NE N 85.230 0.050 1 323 30 31 SER H H 7.995 0.005 1 324 30 31 SER HA H 4.255 0.005 1 325 30 31 SER HB2 H 3.878 0.005 1 326 30 31 SER HB3 H 3.878 0.005 1 327 30 31 SER C C 178.552 0.050 1 328 30 31 SER CA C 61.314 0.050 1 329 30 31 SER CB C 62.982 0.050 1 330 30 31 SER N N 114.887 0.050 1 331 31 32 TRP H H 9.055 0.005 1 332 31 32 TRP HA H 4.785 0.005 1 333 31 32 TRP HB2 H 2.953 0.005 2 334 31 32 TRP HB3 H 3.199 0.005 2 335 31 32 TRP HD1 H 7.150 0.005 1 336 31 32 TRP HE1 H 10.123 0.005 1 337 31 32 TRP HE3 H 7.201 0.005 1 338 31 32 TRP HZ2 H 7.404 0.005 1 339 31 32 TRP HZ3 H 6.777 0.005 1 340 31 32 TRP HH2 H 7.200 0.005 1 341 31 32 TRP C C 177.570 0.050 1 342 31 32 TRP CA C 57.005 0.050 1 343 31 32 TRP CB C 29.928 0.050 1 344 31 32 TRP CD1 C 123.860 0.050 1 345 31 32 TRP CE3 C 120.182 0.050 1 346 31 32 TRP CZ2 C 114.226 0.050 1 347 31 32 TRP CZ3 C 120.867 0.050 1 348 31 32 TRP CH2 C 124.167 0.050 1 349 31 32 TRP N N 119.302 0.050 1 350 31 32 TRP NE1 N 127.602 0.050 1 351 32 33 ASN H H 7.232 0.005 1 352 32 33 ASN HA H 5.104 0.005 1 353 32 33 ASN HB2 H 2.760 0.005 2 354 32 33 ASN HB3 H 2.912 0.005 2 355 32 33 ASN HD21 H 8.895 0.005 2 356 32 33 ASN HD22 H 9.032 0.005 2 357 32 33 ASN C C 174.034 0.050 1 358 32 33 ASN CA C 53.550 0.050 1 359 32 33 ASN CB C 42.065 0.050 1 360 32 33 ASN CG C 178.830 0.050 1 361 32 33 ASN N N 109.665 0.050 1 362 32 33 ASN ND2 N 118.616 0.050 1 363 33 34 GLY H H 7.864 0.005 1 364 33 34 GLY HA2 H 3.969 0.005 2 365 33 34 GLY HA3 H 4.074 0.005 2 366 33 34 GLY C C 174.930 0.050 1 367 33 34 GLY CA C 47.611 0.050 1 368 33 34 GLY N N 111.582 0.050 1 369 34 35 ILE H H 7.918 0.005 1 370 34 35 ILE HA H 4.216 0.005 1 371 34 35 ILE HB H 1.607 0.005 1 372 34 35 ILE HG12 H 1.115 0.005 2 373 34 35 ILE HG13 H 1.406 0.005 2 374 34 35 ILE HG2 H 0.808 0.005 1 375 34 35 ILE HD1 H 0.762 0.005 1 376 34 35 ILE C C 175.882 0.050 1 377 34 35 ILE CA C 60.719 0.050 1 378 34 35 ILE CB C 40.553 0.050 1 379 34 35 ILE CG1 C 27.396 0.050 1 380 34 35 ILE CG2 C 17.277 0.050 1 381 34 35 ILE CD1 C 13.913 0.050 1 382 34 35 ILE N N 118.759 0.050 1 383 35 36 SER H H 8.801 0.005 1 384 35 36 SER HA H 4.583 0.005 1 385 35 36 SER HB2 H 3.841 0.005 1 386 35 36 SER HB3 H 3.841 0.005 1 387 35 36 SER C C 174.848 0.050 1 388 35 36 SER CA C 57.461 0.050 1 389 35 36 SER CB C 63.929 0.050 1 390 35 36 SER N N 122.217 0.050 1 391 36 37 GLY H H 8.614 0.005 1 392 36 37 GLY HA2 H 3.803 0.005 2 393 36 37 GLY HA3 H 3.825 0.005 2 394 36 37 GLY C C 173.365 0.050 1 395 36 37 GLY CA C 46.088 0.050 1 396 36 37 GLY N N 114.644 0.050 1 397 37 38 ASP H H 8.537 0.005 1 398 37 38 ASP HA H 4.910 0.005 1 399 37 38 ASP HB2 H 2.442 0.005 2 400 37 38 ASP HB3 H 2.882 0.005 2 401 37 38 ASP C C 175.986 0.050 1 402 37 38 ASP CA C 53.560 0.050 1 403 37 38 ASP CB C 41.958 0.050 1 404 37 38 ASP N N 122.530 0.050 1 405 38 39 LEU H H 7.602 0.005 1 406 38 39 LEU HA H 4.329 0.005 1 407 38 39 LEU HB2 H 1.668 0.005 1 408 38 39 LEU HB3 H 1.668 0.005 1 409 38 39 LEU HG H 1.482 0.005 1 410 38 39 LEU HD1 H 0.920 0.005 1 411 38 39 LEU HD2 H 0.920 0.005 1 412 38 39 LEU C C 175.373 0.050 1 413 38 39 LEU CA C 56.291 0.050 1 414 38 39 LEU CB C 41.868 0.050 1 415 38 39 LEU CG C 26.850 0.050 1 416 38 39 LEU CD1 C 24.417 0.050 1 417 38 39 LEU CD2 C 24.417 0.050 1 418 38 39 LEU N N 121.818 0.050 1 419 39 40 ILE H H 7.708 0.005 1 420 39 40 ILE HA H 4.898 0.005 1 421 39 40 ILE HB H 1.834 0.005 1 422 39 40 ILE HG12 H 1.127 0.005 2 423 39 40 ILE HG13 H 1.242 0.005 2 424 39 40 ILE HG2 H 0.801 0.005 1 425 39 40 ILE HD1 H 0.595 0.005 1 426 39 40 ILE C C 174.861 0.050 1 427 39 40 ILE CA C 59.354 0.050 1 428 39 40 ILE CB C 42.014 0.050 1 429 39 40 ILE CG1 C 23.891 0.050 1 430 39 40 ILE CG2 C 18.679 0.050 1 431 39 40 ILE CD1 C 14.072 0.050 1 432 39 40 ILE N N 118.291 0.050 1 433 40 41 PHE H H 8.195 0.005 1 434 40 41 PHE HA H 5.051 0.005 1 435 40 41 PHE HB2 H 2.894 0.005 2 436 40 41 PHE HB3 H 3.015 0.005 2 437 40 41 PHE HD1 H 7.174 0.005 1 438 40 41 PHE HD2 H 7.174 0.005 1 439 40 41 PHE HE1 H 7.276 0.005 1 440 40 41 PHE HE2 H 7.276 0.005 1 441 40 41 PHE HZ H 7.311 0.005 1 442 40 41 PHE C C 174.537 0.050 1 443 40 41 PHE CA C 55.438 0.050 1 444 40 41 PHE CB C 41.980 0.050 1 445 40 41 PHE CD1 C 131.044 0.050 1 446 40 41 PHE CD2 C 131.044 0.050 1 447 40 41 PHE CE1 C 131.007 0.050 1 448 40 41 PHE CE2 C 131.007 0.050 1 449 40 41 PHE CZ C 129.688 0.050 1 450 40 41 PHE N N 118.274 0.050 1 451 41 42 VAL H H 8.680 0.005 1 452 41 42 VAL HA H 3.220 0.005 1 453 41 42 VAL HB H 1.982 0.005 1 454 41 42 VAL HG1 H 0.971 0.005 2 455 41 42 VAL HG2 H 1.017 0.005 2 456 41 42 VAL C C 177.510 0.050 1 457 41 42 VAL CA C 65.647 0.050 1 458 41 42 VAL CB C 31.030 0.050 1 459 41 42 VAL CG1 C 21.320 0.050 2 460 41 42 VAL CG2 C 22.636 0.050 2 461 41 42 VAL N N 121.812 0.050 1 462 42 43 GLY H H 8.815 0.005 1 463 42 43 GLY HA2 H 3.366 0.005 2 464 42 43 GLY HA3 H 4.457 0.005 2 465 42 43 GLY C C 173.772 0.050 1 466 42 43 GLY CA C 44.662 0.050 1 467 42 43 GLY N N 116.069 0.050 1 468 43 44 GLN H H 8.038 0.005 1 469 43 44 GLN HA H 3.859 0.005 1 470 43 44 GLN HB2 H 1.098 0.005 2 471 43 44 GLN HB3 H 1.842 0.005 2 472 43 44 GLN HG2 H 1.996 0.005 2 473 43 44 GLN HG3 H 2.224 0.005 2 474 43 44 GLN HE21 H 6.375 0.005 2 475 43 44 GLN HE22 H 7.473 0.005 2 476 43 44 GLN C C 174.324 0.050 1 477 43 44 GLN CA C 56.855 0.050 1 478 43 44 GLN CB C 29.033 0.050 1 479 43 44 GLN CG C 33.125 0.050 1 480 43 44 GLN CD C 178.290 0.050 1 481 43 44 GLN N N 124.343 0.050 1 482 43 44 GLN NE2 N 106.126 0.050 1 483 44 45 LYS H H 8.633 0.005 1 484 44 45 LYS HA H 4.853 0.005 1 485 44 45 LYS HB2 H 1.639 0.005 2 486 44 45 LYS HB3 H 1.693 0.005 2 487 44 45 LYS HG2 H 1.231 0.005 2 488 44 45 LYS HG3 H 1.339 0.005 2 489 44 45 LYS HD2 H 1.392 0.005 1 490 44 45 LYS HD3 H 1.392 0.005 1 491 44 45 LYS HE2 H 2.554 0.005 2 492 44 45 LYS HE3 H 2.595 0.005 2 493 44 45 LYS C C 176.019 0.050 1 494 44 45 LYS CA C 55.541 0.050 1 495 44 45 LYS CB C 33.008 0.050 1 496 44 45 LYS CG C 25.034 0.050 1 497 44 45 LYS CD C 29.233 0.050 1 498 44 45 LYS CE C 41.597 0.050 1 499 44 45 LYS N N 126.564 0.050 1 500 45 46 LEU H H 9.458 0.005 1 501 45 46 LEU HA H 4.719 0.005 1 502 45 46 LEU HB2 H 1.238 0.005 2 503 45 46 LEU HB3 H 1.728 0.005 2 504 45 46 LEU HG H 1.608 0.005 1 505 45 46 LEU HD1 H 0.756 0.005 2 506 45 46 LEU HD2 H 0.736 0.005 2 507 45 46 LEU C C 176.670 0.050 1 508 45 46 LEU CA C 53.094 0.050 1 509 45 46 LEU CB C 45.102 0.050 1 510 45 46 LEU CG C 26.877 0.050 1 511 45 46 LEU CD1 C 23.465 0.050 2 512 45 46 LEU CD2 C 26.894 0.050 2 513 45 46 LEU N N 126.114 0.050 1 514 46 47 ILE H H 10.038 0.005 1 515 46 47 ILE HA H 3.858 0.005 1 516 46 47 ILE HB H 1.569 0.005 1 517 46 47 ILE HG12 H 0.431 0.005 2 518 46 47 ILE HG13 H 1.740 0.005 2 519 46 47 ILE HG2 H 0.365 0.005 1 520 46 47 ILE HD1 H 0.811 0.005 1 521 46 47 ILE C C 176.810 0.050 1 522 46 47 ILE CA C 62.646 0.050 1 523 46 47 ILE CB C 39.156 0.050 1 524 46 47 ILE CG1 C 29.335 0.050 1 525 46 47 ILE CG2 C 17.412 0.050 1 526 46 47 ILE CD1 C 14.154 0.050 1 527 46 47 ILE N N 123.782 0.050 1 528 47 48 VAL H H 8.268 0.005 1 529 47 48 VAL HA H 4.507 0.005 1 530 47 48 VAL HB H 1.636 0.005 1 531 47 48 VAL HG1 H -0.351 0.005 2 532 47 48 VAL HG2 H 0.405 0.005 2 533 47 48 VAL C C 173.753 0.050 1 534 47 48 VAL CA C 60.631 0.050 1 535 47 48 VAL CB C 32.918 0.050 1 536 47 48 VAL CG1 C 17.532 0.050 2 537 47 48 VAL CG2 C 22.057 0.050 2 538 47 48 VAL N N 117.819 0.050 1 539 48 49 LYS H H 6.778 0.005 1 540 48 49 LYS HA H 4.028 0.005 1 541 48 49 LYS HB2 H 1.549 0.005 2 542 48 49 LYS HB3 H 1.615 0.005 2 543 48 49 LYS HG2 H 1.312 0.005 1 544 48 49 LYS HG3 H 1.312 0.005 1 545 48 49 LYS HD2 H 1.694 0.005 1 546 48 49 LYS HD3 H 1.694 0.005 1 547 48 49 LYS HE2 H 3.006 0.005 1 548 48 49 LYS HE3 H 3.006 0.005 1 549 48 49 LYS C C 174.214 0.050 1 550 48 49 LYS CA C 57.313 0.050 1 551 48 49 LYS CB C 35.472 0.050 1 552 48 49 LYS CG C 25.045 0.050 1 553 48 49 LYS CD C 29.364 0.050 1 554 48 49 LYS CE C 42.202 0.050 1 555 48 49 LYS N N 118.041 0.050 1 556 49 50 LYS H H 7.204 0.005 1 557 49 50 LYS HA H 4.183 0.005 1 558 49 50 LYS HB2 H 0.497 0.005 2 559 49 50 LYS HB3 H 1.083 0.005 2 560 49 50 LYS HG2 H 0.380 0.005 2 561 49 50 LYS HG3 H 0.601 0.005 2 562 49 50 LYS HD2 H 0.977 0.005 1 563 49 50 LYS HD3 H 0.977 0.005 1 564 49 50 LYS HE2 H 2.337 0.005 2 565 49 50 LYS HE3 H 2.498 0.005 2 566 49 50 LYS C C 176.704 0.050 1 567 49 50 LYS CA C 54.753 0.050 1 568 49 50 LYS CB C 33.181 0.050 1 569 49 50 LYS CG C 24.264 0.050 1 570 49 50 LYS CD C 28.870 0.050 1 571 49 50 LYS CE C 41.738 0.050 1 572 49 50 LYS N N 124.877 0.050 1 573 50 51 GLY H H 8.363 0.005 1 574 50 51 GLY HA2 H 3.627 0.005 2 575 50 51 GLY HA3 H 3.940 0.005 2 576 50 51 GLY C C 173.665 0.050 1 577 50 51 GLY CA C 45.138 0.050 1 578 50 51 GLY N N 112.262 0.050 1 579 51 52 SER H H 8.248 0.005 1 580 51 52 SER HA H 4.402 0.005 1 581 51 52 SER HB2 H 3.701 0.005 2 582 51 52 SER HB3 H 3.739 0.005 2 583 51 52 SER C C 174.272 0.050 1 584 51 52 SER CA C 57.898 0.050 1 585 51 52 SER CB C 64.175 0.050 1 586 51 52 SER N N 115.215 0.050 1 stop_ save_