data_25950 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the mannose-bound lectin from Ralstonia solanacearum ; _BMRB_accession_number 25950 _BMRB_flat_file_name bmr25950.str _Entry_type original _Submission_date 2016-01-12 _Accession_date 2016-01-12 _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 Antonik Pawel M. . 2 'van Nuland' Nico AJ . 3 Volkov Alexander N. . 4 Crowley Peter B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 256 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-20 update BMRB 'update entry citation' 2016-02-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25951 RSLfuc 25952 'RSL (free form)' stop_ _Original_release_date 2016-02-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Anomer-Specific Recognition and Dynamics in a Fucose-Binding Lectin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26845253 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Antonik Pawel M. . 2 Volkov Alexander N. . 3 Broder Ursula N. . 4 Re Daniele L. . 5 'van Nuland' Nico AJ . 6 Crowley Peter B. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1195 _Page_last 1203 _Year 2016 _Details . loop_ _Keyword Anomer Carbohydrates HSQC Lectin 'NMR spectroscopy' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RSLman _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RSL $RSL ligand $entity_BMA 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_RSL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RSL _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; SSVQTAATSWGTVPSIRVYT ANNGKITERCWDGKGWYTGA FNEPGDNVSVTSWLVGSAIH IRVYASTGTTTTEWCWDGNG WTKGAYTATN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 SER 3 3 VAL 4 4 GLN 5 5 THR 6 6 ALA 7 7 ALA 8 8 THR 9 9 SER 10 10 TRP 11 11 GLY 12 12 THR 13 13 VAL 14 14 PRO 15 15 SER 16 16 ILE 17 17 ARG 18 18 VAL 19 19 TYR 20 20 THR 21 21 ALA 22 22 ASN 23 23 ASN 24 24 GLY 25 25 LYS 26 26 ILE 27 27 THR 28 28 GLU 29 29 ARG 30 30 CYS 31 31 TRP 32 32 ASP 33 33 GLY 34 34 LYS 35 35 GLY 36 36 TRP 37 37 TYR 38 38 THR 39 39 GLY 40 40 ALA 41 41 PHE 42 42 ASN 43 43 GLU 44 44 PRO 45 45 GLY 46 46 ASP 47 47 ASN 48 48 VAL 49 49 SER 50 50 VAL 51 51 THR 52 52 SER 53 53 TRP 54 54 LEU 55 55 VAL 56 56 GLY 57 57 SER 58 58 ALA 59 59 ILE 60 60 HIS 61 61 ILE 62 62 ARG 63 63 VAL 64 64 TYR 65 65 ALA 66 66 SER 67 67 THR 68 68 GLY 69 69 THR 70 70 THR 71 71 THR 72 72 THR 73 73 GLU 74 74 TRP 75 75 CYS 76 76 TRP 77 77 ASP 78 78 GLY 79 79 ASN 80 80 GLY 81 81 TRP 82 82 THR 83 83 LYS 84 84 GLY 85 85 ALA 86 86 TYR 87 87 THR 88 88 ALA 89 89 THR 90 90 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BMA _Saveframe_category ligand _Mol_type D-SACCHARIDE _Name_common BETA-D-MANNOSE _BMRB_code BMA _PDB_code BMA _Molecular_mass 180.156 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RSL b-proteobacteria 305 Bacteria . Ralstonia solanacearum 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 $RSL 'recombinant technology' . Escherichia coli . pET 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 $RSL 2 mM '[U-100% 13C; U-100% 15N]' BMA 24 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address 'Vranken et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 68 . mM pH 6.1 . pH pressure 1 . atm temperature 303 . 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D (HB)CB(CGCD)HD' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RSL _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER CA C 57.62206 0.4 . 2 1 1 SER CB C 63.22367 0.4 . 3 2 2 SER H H 8.64964 0.04 . 4 2 2 SER C C 174.23489 0.4 . 5 2 2 SER CA C 58.26525 0.4 . 6 2 2 SER CB C 65.39989 0.4 . 7 2 2 SER N N 116.84762 0.2 . 8 3 3 VAL H H 7.94019 0.04 . 9 3 3 VAL C C 173.60271 0.4 . 10 3 3 VAL CA C 61.88877 0.4 . 11 3 3 VAL CB C 32.593635 0.4 . 12 3 3 VAL N N 116.03946 0.2 . 13 4 4 GLN H H 7.56956 0.04 . 14 4 4 GLN HE21 H 6.97954 0.04 . 15 4 4 GLN HE22 H 7.54448 0.04 . 16 4 4 GLN C C 175.3826 0.4 . 17 4 4 GLN CA C 54.722175 0.4 . 18 4 4 GLN CB C 31.32261 0.4 . 19 4 4 GLN CG C 33.6732 0.4 . 20 4 4 GLN N N 120.3766 0.2 . 21 4 4 GLN NE2 N 111.458655 0.2 . 22 5 5 THR H H 8.08282 0.04 . 23 5 5 THR C C 173.98283 0.4 . 24 5 5 THR CA C 59.40955 0.4 . 25 5 5 THR CB C 73.661525 0.4 . 26 5 5 THR N N 111.99282 0.2 . 27 6 6 ALA H H 8.81581 0.04 . 28 6 6 ALA C C 174.1389 0.4 . 29 6 6 ALA CA C 51.7703 0.4 . 30 6 6 ALA CB C 24.37831 0.4 . 31 6 6 ALA N N 120.88232 0.2 . 32 7 7 ALA H H 8.94378 0.04 . 33 7 7 ALA C C 175.91889 0.4 . 34 7 7 ALA CA C 51.115585 0.4 . 35 7 7 ALA CB C 23.786865 0.4 . 36 7 7 ALA N N 123.31156 0.2 . 37 8 8 THR H H 8.97647 0.04 . 38 8 8 THR C C 170.19491 0.4 . 39 8 8 THR CA C 60.53063 0.4 . 40 8 8 THR CB C 70.288865 0.4 . 41 8 8 THR N N 114.50555 0.2 . 42 9 9 SER H H 8.17162 0.04 . 43 9 9 SER C C 173.79865 0.4 . 44 9 9 SER CA C 57.42483 0.4 . 45 9 9 SER CB C 67.347315 0.4 . 46 9 9 SER N N 116.72914 0.2 . 47 10 10 TRP H H 8.52767 0.04 . 48 10 10 TRP HD1 H 7.0023 0.04 . 49 10 10 TRP HE1 H 9.87461 0.04 . 50 10 10 TRP C C 174.81539 0.4 . 51 10 10 TRP CA C 57.67893 0.4 . 52 10 10 TRP CB C 32.16315 0.4 . 53 10 10 TRP N N 116.32753 0.2 . 54 10 10 TRP NE1 N 128.88473 0.2 . 55 11 11 GLY H H 8.82813 0.04 . 56 11 11 GLY C C 173.55627 0.4 . 57 11 11 GLY CA C 44.645805 0.4 . 58 11 11 GLY N N 105.82905 0.2 . 59 12 12 THR H H 8.1368 0.04 . 60 12 12 THR C C 175.41945 0.4 . 61 12 12 THR CA C 61.564195 0.4 . 62 12 12 THR CB C 69.83715 0.4 . 63 12 12 THR N N 105.51868 0.2 . 64 13 13 VAL H H 7.96687 0.04 . 65 13 13 VAL CA C 67.93557 0.4 . 66 13 13 VAL CB C 29.95618 0.4 . 67 13 13 VAL N N 124.01278 0.2 . 68 14 14 PRO C C 174.94573 0.4 . 69 14 14 PRO CA C 62.47452 0.4 . 70 14 14 PRO CB C 32.58256 0.4 . 71 15 15 SER H H 7.12156 0.04 . 72 15 15 SER C C 173.16689 0.4 . 73 15 15 SER CA C 58.828125 0.4 . 74 15 15 SER CB C 63.936965 0.4 . 75 15 15 SER N N 110.13592 0.2 . 76 16 16 ILE H H 8.75834 0.04 . 77 16 16 ILE C C 177.41735 0.4 . 78 16 16 ILE CA C 59.97912 0.4 . 79 16 16 ILE CB C 42.238365 0.4 . 80 16 16 ILE N N 118.98945 0.2 . 81 17 17 ARG H H 8.89084 0.04 . 82 17 17 ARG C C 174.02505 0.4 . 83 17 17 ARG CA C 53.66125 0.4 . 84 17 17 ARG CB C 33.9618 0.4 . 85 17 17 ARG N N 128.19741 0.2 . 86 18 18 VAL H H 8.61475 0.04 . 87 18 18 VAL C C 175.92772 0.4 . 88 18 18 VAL CA C 60.857315 0.4 . 89 18 18 VAL CB C 34.50656 0.4 . 90 18 18 VAL N N 120.90555 0.2 . 91 19 19 TYR H H 9.67841 0.04 . 92 19 19 TYR C C 174.92297 0.4 . 93 19 19 TYR CA C 56.97441 0.4 . 94 19 19 TYR CB C 41.17093 0.4 . 95 19 19 TYR N N 132.64665 0.2 . 96 20 20 THR H H 8.6732 0.04 . 97 20 20 THR C C 172.83074 0.4 . 98 20 20 THR CA C 61.66001 0.4 . 99 20 20 THR CB C 71.00831 0.4 . 100 20 20 THR N N 117.05568 0.2 . 101 21 21 ALA H H 9.49063 0.04 . 102 21 21 ALA C C 176.1185 0.4 . 103 21 21 ALA CA C 50.811535 0.4 . 104 21 21 ALA CB C 19.42288 0.4 . 105 21 21 ALA N N 131.7884 0.2 . 106 22 22 ASN H H 8.98898 0.04 . 107 22 22 ASN HD21 H 6.51681 0.04 . 108 22 22 ASN HD22 H 7.48892 0.04 . 109 22 22 ASN C C 175.27923 0.4 . 110 22 22 ASN CA C 52.45485 0.4 . 111 22 22 ASN CB C 41.16657 0.4 . 112 22 22 ASN CG C 175.4032 0.4 . 113 22 22 ASN N N 121.97303 0.2 . 114 22 22 ASN ND2 N 109.84692 0.2 . 115 23 23 ASN H H 9.26301 0.04 . 116 23 23 ASN HD21 H 6.73566 0.04 . 117 23 23 ASN HD22 H 7.49842 0.04 . 118 23 23 ASN C C 175.24196 0.4 . 119 23 23 ASN CA C 54.213735 0.4 . 120 23 23 ASN CB C 37.28659 0.4 . 121 23 23 ASN CG C 178.2572 0.4 . 122 23 23 ASN N N 125.46896 0.2 . 123 23 23 ASN ND2 N 112.220535 0.2 . 124 24 24 GLY H H 8.86649 0.04 . 125 24 24 GLY C C 175.35048 0.4 . 126 24 24 GLY CA C 45.79359 0.4 . 127 24 24 GLY N N 104.07452 0.2 . 128 25 25 LYS H H 7.79717 0.04 . 129 25 25 LYS C C 174.0992 0.4 . 130 25 25 LYS CA C 55.16495 0.4 . 131 25 25 LYS CB C 35.65586 0.4 . 132 25 25 LYS N N 122.85712 0.2 . 133 26 26 ILE H H 8.96844 0.04 . 134 26 26 ILE C C 175.49577 0.4 . 135 26 26 ILE CA C 59.404555 0.4 . 136 26 26 ILE CB C 39.47796 0.4 . 137 26 26 ILE N N 123.93406 0.2 . 138 27 27 THR H H 8.14615 0.04 . 139 27 27 THR C C 172.99763 0.4 . 140 27 27 THR CA C 60.06108 0.4 . 141 27 27 THR CB C 71.698775 0.4 . 142 27 27 THR N N 114.9364 0.2 . 143 28 28 GLU H H 8.78623 0.04 . 144 28 28 GLU C C 175.54457 0.4 . 145 28 28 GLU CA C 54.998075 0.4 . 146 28 28 GLU CB C 37.709715 0.4 . 147 28 28 GLU N N 122.7121 0.2 . 148 29 29 ARG H H 8.88348 0.04 . 149 29 29 ARG C C 175.13363 0.4 . 150 29 29 ARG CA C 52.72418 0.4 . 151 29 29 ARG CB C 33.495345 0.4 . 152 29 29 ARG N N 127.38922 0.2 . 153 30 30 CYS H H 9.23347 0.04 . 154 30 30 CYS C C 171.06298 0.4 . 155 30 30 CYS CA C 56.47705 0.4 . 156 30 30 CYS CB C 30.124595 0.4 . 157 30 30 CYS N N 119.15395 0.2 . 158 31 31 TRP H H 7.97856 0.04 . 159 31 31 TRP HD1 H 6.9127 0.04 . 160 31 31 TRP HE1 H 10.16167 0.04 . 161 31 31 TRP C C 175.01972 0.4 . 162 31 31 TRP CA C 56.364825 0.4 . 163 31 31 TRP CB C 30.339675 0.4 . 164 31 31 TRP N N 121.79703 0.2 . 165 31 31 TRP NE1 N 129.22416 0.2 . 166 32 32 ASP H H 8.70299 0.04 . 167 32 32 ASP CA C 52.66338 0.4 . 168 32 32 ASP CB C 42.76604 0.4 . 169 32 32 ASP N N 126.31106 0.2 . 170 33 33 GLY C C 174.32227 0.4 . 171 33 33 GLY CA C 45.6586 0.4 . 172 34 34 LYS H H 7.42354 0.04 . 173 34 34 LYS CA C 54.76835 0.4 . 174 34 34 LYS CB C 33.21858 0.4 . 175 34 34 LYS N N 119.18786 0.2 . 176 35 35 GLY C C 173.82058 0.4 . 177 35 35 GLY CA C 44.19042 0.4 . 178 36 36 TRP H H 8.90853 0.04 . 179 36 36 TRP HD1 H 7.2326 0.04 . 180 36 36 TRP HE1 H 11.12621 0.04 . 181 36 36 TRP C C 177.42117 0.4 . 182 36 36 TRP CA C 57.828075 0.4 . 183 36 36 TRP CB C 30.07307 0.4 . 184 36 36 TRP N N 122.81711 0.2 . 185 36 36 TRP NE1 N 133.08634 0.2 . 186 37 37 TYR H H 9.27747 0.04 . 187 37 37 TYR C C 174.35998 0.4 . 188 37 37 TYR CA C 56.408235 0.4 . 189 37 37 TYR CB C 40.30954 0.4 . 190 37 37 TYR N N 119.17927 0.2 . 191 38 38 THR H H 9.2553 0.04 . 192 38 38 THR C C 174.87187 0.4 . 193 38 38 THR CA C 64.513835 0.4 . 194 38 38 THR CB C 69.35728 0.4 . 195 38 38 THR N N 121.49922 0.2 . 196 39 39 GLY H H 8.50823 0.04 . 197 39 39 GLY C C 174.1402 0.4 . 198 39 39 GLY CA C 44.52477 0.4 . 199 39 39 GLY N N 115.72087 0.2 . 200 40 40 ALA H H 8.71637 0.04 . 201 40 40 ALA C C 178.59889 0.4 . 202 40 40 ALA CA C 53.35277 0.4 . 203 40 40 ALA CB C 19.56322 0.4 . 204 40 40 ALA N N 120.33113 0.2 . 205 41 41 PHE H H 7.68319 0.04 . 206 41 41 PHE C C 175.26616 0.4 . 207 41 41 PHE CA C 60.483365 0.4 . 208 41 41 PHE CB C 38.70267 0.4 . 209 41 41 PHE N N 118.2637 0.2 . 210 42 42 ASN H H 7.52585 0.04 . 211 42 42 ASN HD21 H 6.45271 0.04 . 212 42 42 ASN HD22 H 7.21756 0.04 . 213 42 42 ASN C C 173.44773 0.4 . 214 42 42 ASN CA C 52.823715 0.4 . 215 42 42 ASN CB C 39.40639 0.4 . 216 42 42 ASN N N 128.47805 0.2 . 217 42 42 ASN ND2 N 110.91967 0.2 . 218 43 43 GLU H H 7.37423 0.04 . 219 43 43 GLU C C 175.26616 0.4 . 220 43 43 GLU CA C 51.93797 0.4 . 221 43 43 GLU CB C 29.95818 0.4 . 222 43 43 GLU N N 121.02896 0.2 . 223 44 44 PRO C C 176.47219 0.4 . 224 44 44 PRO CA C 62.29199 0.4 . 225 44 44 PRO CB C 32.80415 0.4 . 226 45 45 GLY H H 7.72358 0.04 . 227 45 45 GLY C C 170.145 0.4 . 228 45 45 GLY CA C 46.191645 0.4 . 229 45 45 GLY N N 107.89203 0.2 . 230 46 46 ASP H H 8.51319 0.04 . 231 46 46 ASP C C 175.73765 0.4 . 232 46 46 ASP CA C 54.389465 0.4 . 233 46 46 ASP CB C 43.71323 0.4 . 234 46 46 ASP N N 117.29844 0.2 . 235 47 47 ASN H H 7.8668 0.04 . 236 47 47 ASN HD21 H 7.72911 0.04 . 237 47 47 ASN HD22 H 7.99931 0.04 . 238 47 47 ASN C C 172.74645 0.4 . 239 47 47 ASN CA C 52.565555 0.4 . 240 47 47 ASN CB C 44.432285 0.4 . 241 47 47 ASN N N 116.70442 0.2 . 242 47 47 ASN ND2 N 114.818085 0.2 . 243 48 48 VAL H H 9.88902 0.04 . 244 48 48 VAL C C 172.78605 0.4 . 245 48 48 VAL CA C 59.146395 0.4 . 246 48 48 VAL CB C 36.517445 0.4 . 247 48 48 VAL N N 125.13838 0.2 . 248 49 49 SER H H 8.35228 0.04 . 249 49 49 SER C C 172.03157 0.4 . 250 49 49 SER CA C 58.56345 0.4 . 251 49 49 SER CB C 67.329995 0.4 . 252 49 49 SER N N 121.60093 0.2 . 253 50 50 VAL H H 8.54513 0.04 . 254 50 50 VAL C C 176.78212 0.4 . 255 50 50 VAL CA C 59.1777 0.4 . 256 50 50 VAL CB C 35.235495 0.4 . 257 50 50 VAL N N 116.15023 0.2 . 258 51 51 THR H H 8.92636 0.04 . 259 51 51 THR C C 170.11596 0.4 . 260 51 51 THR CA C 61.047055 0.4 . 261 51 51 THR CB C 69.91274 0.4 . 262 51 51 THR N N 118.82407 0.2 . 263 52 52 SER H H 8.26926 0.04 . 264 52 52 SER C C 172.16252 0.4 . 265 52 52 SER CA C 57.794865 0.4 . 266 52 52 SER CB C 67.26962 0.4 . 267 52 52 SER N N 118.51428 0.2 . 268 53 53 TRP H H 8.64591 0.04 . 269 53 53 TRP HD1 H 6.6211 0.04 . 270 53 53 TRP HE1 H 9.42957 0.04 . 271 53 53 TRP C C 172.23152 0.4 . 272 53 53 TRP CA C 57.72372 0.4 . 273 53 53 TRP CB C 31.772485 0.4 . 274 53 53 TRP N N 118.39433 0.2 . 275 53 53 TRP NE1 N 128.04434 0.2 . 276 54 54 LEU H H 8.52688 0.04 . 277 54 54 LEU C C 178.31131 0.4 . 278 54 54 LEU CA C 53.54404 0.4 . 279 54 54 LEU CB C 45.424175 0.4 . 280 54 54 LEU N N 122.12461 0.2 . 281 55 55 VAL H H 8.6543 0.04 . 282 55 55 VAL C C 177.33163 0.4 . 283 55 55 VAL CA C 62.405405 0.4 . 284 55 55 VAL CB C 32.470255 0.4 . 285 55 55 VAL N N 123.01032 0.2 . 286 56 56 GLY H H 9.1675 0.04 . 287 56 56 GLY C C 174.47123 0.4 . 288 56 56 GLY CA C 47.31988 0.4 . 289 56 56 GLY N N 119.15676 0.2 . 290 57 57 SER H H 8.90489 0.04 . 291 57 57 SER C C 173.51317 0.4 . 292 57 57 SER CA C 58.106225 0.4 . 293 57 57 SER CB C 64.028075 0.4 . 294 57 57 SER N N 122.0988 0.2 . 295 58 58 ALA H H 8.12143 0.04 . 296 58 58 ALA C C 174.96615 0.4 . 297 58 58 ALA CA C 51.767815 0.4 . 298 58 58 ALA CB C 20.127435 0.4 . 299 58 58 ALA N N 127.18936 0.2 . 300 59 59 ILE H H 7.51556 0.04 . 301 59 59 ILE C C 172.25305 0.4 . 302 59 59 ILE CA C 56.314445 0.4 . 303 59 59 ILE CB C 39.883485 0.4 . 304 59 59 ILE N N 123.81027 0.2 . 305 60 60 HIS H H 7.54347 0.04 . 306 60 60 HIS HD2 H 6.7224 0.04 . 307 60 60 HIS C C 172.60347 0.4 . 308 60 60 HIS CA C 53.135445 0.4 . 309 60 60 HIS CB C 29.88654 0.4 . 310 60 60 HIS N N 123.14607 0.2 . 311 61 61 ILE H H 8.59381 0.04 . 312 61 61 ILE C C 176.98707 0.4 . 313 61 61 ILE CA C 60.44933 0.4 . 314 61 61 ILE CB C 41.41217 0.4 . 315 61 61 ILE N N 119.31422 0.2 . 316 62 62 ARG H H 9.17544 0.04 . 317 62 62 ARG C C 172.87915 0.4 . 318 62 62 ARG CA C 53.359325 0.4 . 319 62 62 ARG CB C 32.59882 0.4 . 320 62 62 ARG N N 129.91731 0.2 . 321 63 63 VAL H H 8.86836 0.04 . 322 63 63 VAL C C 174.1183 0.4 . 323 63 63 VAL CA C 60.221985 0.4 . 324 63 63 VAL CB C 34.1058 0.4 . 325 63 63 VAL N N 123.46055 0.2 . 326 64 64 TYR H H 8.63302 0.04 . 327 64 64 TYR C C 175.24313 0.4 . 328 64 64 TYR CA C 57.869375 0.4 . 329 64 64 TYR CB C 36.846465 0.4 . 330 64 64 TYR N N 125.40504 0.2 . 331 65 65 ALA H H 9.28586 0.04 . 332 65 65 ALA C C 172.53152 0.4 . 333 65 65 ALA CA C 50.50465 0.4 . 334 65 65 ALA CB C 22.40667 0.4 . 335 65 65 ALA N N 132.15496 0.2 . 336 66 66 SER H H 8.90513 0.04 . 337 66 66 SER C C 173.29414 0.4 . 338 66 66 SER CA C 58.119975 0.4 . 339 66 66 SER CB C 65.199235 0.4 . 340 66 66 SER N N 118.68443 0.2 . 341 67 67 THR H H 8.54262 0.04 . 342 67 67 THR C C 174.63668 0.4 . 343 67 67 THR CA C 62.12828 0.4 . 344 67 67 THR CB C 71.052435 0.4 . 345 67 67 THR N N 121.54971 0.2 . 346 68 68 GLY H H 9.40147 0.04 . 347 68 68 GLY CA C 47.285465 0.4 . 348 68 68 GLY N N 118.23208 0.2 . 349 69 69 THR H H 8.57853 0.04 . 350 69 69 THR C C 174.52655 0.4 . 351 69 69 THR CA C 61.157335 0.4 . 352 69 69 THR CB C 68.51747 0.4 . 353 69 69 THR N N 115.66409 0.2 . 354 70 70 THR H H 8.34935 0.04 . 355 70 70 THR C C 173.81285 0.4 . 356 70 70 THR CA C 62.406235 0.4 . 357 70 70 THR CB C 70.441275 0.4 . 358 70 70 THR N N 119.39102 0.2 . 359 71 71 THR H H 8.83535 0.04 . 360 71 71 THR C C 172.78093 0.4 . 361 71 71 THR CA C 61.684375 0.4 . 362 71 71 THR CB C 70.548075 0.4 . 363 71 71 THR N N 126.29549 0.2 . 364 72 72 THR H H 9.44906 0.04 . 365 72 72 THR C C 171.31903 0.4 . 366 72 72 THR CA C 62.00958 0.4 . 367 72 72 THR CB C 70.95388 0.4 . 368 72 72 THR N N 125.17024 0.2 . 369 73 73 GLU H H 8.59524 0.04 . 370 73 73 GLU C C 173.35111 0.4 . 371 73 73 GLU CA C 53.818225 0.4 . 372 73 73 GLU CB C 34.853135 0.4 . 373 73 73 GLU N N 128.77799 0.2 . 374 74 74 TRP H H 9.54876 0.04 . 375 74 74 TRP HD1 H 6.742 0.04 . 376 74 74 TRP HE1 H 10.49764 0.04 . 377 74 74 TRP C C 176.31367 0.4 . 378 74 74 TRP CA C 55.4489 0.4 . 379 74 74 TRP CB C 33.697835 0.4 . 380 74 74 TRP N N 129.32799 0.2 . 381 74 74 TRP NE1 N 128.07764 0.2 . 382 75 75 CYS H H 10.14431 0.04 . 383 75 75 CYS C C 173.44805 0.4 . 384 75 75 CYS CA C 57.42972 0.4 . 385 75 75 CYS CB C 29.501935 0.4 . 386 75 75 CYS N N 120.56172 0.2 . 387 76 76 TRP H H 8.64457 0.04 . 388 76 76 TRP HD1 H 6.3234 0.04 . 389 76 76 TRP HE1 H 10.08418 0.04 . 390 76 76 TRP C C 175.54976 0.4 . 391 76 76 TRP CA C 56.74094 0.4 . 392 76 76 TRP CB C 28.43942 0.4 . 393 76 76 TRP N N 124.742 0.2 . 394 76 76 TRP NE1 N 127.90712 0.2 . 395 77 77 ASP H H 8.09716 0.04 . 396 77 77 ASP CA C 52.29328 0.4 . 397 77 77 ASP CB C 42.76651 0.4 . 398 77 77 ASP N N 126.56255 0.2 . 399 78 78 GLY C C 174.107 0.4 . 400 78 78 GLY CA C 45.72885 0.4 . 401 79 79 ASN H H 7.88241 0.04 . 402 79 79 ASN HD21 H 6.65462 0.04 . 403 79 79 ASN HD22 H 7.32294 0.04 . 404 79 79 ASN CA C 52.52844 0.4 . 405 79 79 ASN CB C 39.3827 0.4 . 406 79 79 ASN CG C 177.68 0.4 . 407 79 79 ASN N N 118.19476 0.2 . 408 79 79 ASN ND2 N 112.176145 0.2 . 409 80 80 GLY C C 172.83512 0.4 . 410 80 80 GLY CA C 44.19188 0.4 . 411 81 81 TRP H H 8.68998 0.04 . 412 81 81 TRP HD1 H 7.4015 0.04 . 413 81 81 TRP HE1 H 11.28515 0.04 . 414 81 81 TRP C C 178.15023 0.4 . 415 81 81 TRP CA C 57.40688 0.4 . 416 81 81 TRP CB C 30.19702 0.4 . 417 81 81 TRP N N 121.68885 0.2 . 418 81 81 TRP NE1 N 132.02791 0.2 . 419 82 82 THR H H 9.64006 0.04 . 420 82 82 THR C C 173.48877 0.4 . 421 82 82 THR CA C 60.11603 0.4 . 422 82 82 THR CB C 72.15173 0.4 . 423 82 82 THR N N 116.56578 0.2 . 424 83 83 LYS H H 8.81437 0.04 . 425 83 83 LYS C C 178.13944 0.4 . 426 83 83 LYS CA C 57.42627 0.4 . 427 83 83 LYS CB C 32.58761 0.4 . 428 83 83 LYS N N 125.57722 0.2 . 429 84 84 GLY H H 9.05461 0.04 . 430 84 84 GLY C C 174.58081 0.4 . 431 84 84 GLY CA C 44.27271 0.4 . 432 84 84 GLY N N 115.28676 0.2 . 433 85 85 ALA H H 8.43668 0.04 . 434 85 85 ALA C C 176.91597 0.4 . 435 85 85 ALA CA C 52.50288 0.4 . 436 85 85 ALA CB C 19.3588 0.4 . 437 85 85 ALA N N 120.4748 0.2 . 438 86 86 TYR H H 7.2862 0.04 . 439 86 86 TYR C C 175.03759 0.4 . 440 86 86 TYR CA C 61.576345 0.4 . 441 86 86 TYR CB C 40.089185 0.4 . 442 86 86 TYR N N 119.19931 0.2 . 443 87 87 THR H H 5.33271 0.04 . 444 87 87 THR C C 172.95262 0.4 . 445 87 87 THR CA C 58.55586 0.4 . 446 87 87 THR CB C 72.49475 0.4 . 447 87 87 THR N N 115.28628 0.2 . 448 88 88 ALA H H 8.35526 0.04 . 449 88 88 ALA C C 176.5239 0.4 . 450 88 88 ALA CA C 52.870845 0.4 . 451 88 88 ALA CB C 20.643665 0.4 . 452 88 88 ALA N N 123.99041 0.2 . 453 89 89 THR H H 7.63625 0.04 . 454 89 89 THR C C 172.97959 0.4 . 455 89 89 THR CA C 60.676355 0.4 . 456 89 89 THR CB C 70.526005 0.4 . 457 89 89 THR N N 109.21159 0.2 . 458 90 90 ASN H H 8.0904 0.04 . 459 90 90 ASN HD21 H 6.88486 0.04 . 460 90 90 ASN HD22 H 7.50447 0.04 . 461 90 90 ASN CA C 55.25332 0.4 . 462 90 90 ASN CB C 39.93805 0.4 . 463 90 90 ASN CG C 178.42 0.4 . 464 90 90 ASN N N 125.1652 0.2 . 465 90 90 ASN ND2 N 112.969495 0.2 . stop_ save_