data_25951 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the fucose-bound lectin from Ralstonia solanacearum ; _BMRB_accession_number 25951 _BMRB_flat_file_name bmr25951.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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 220 "13C chemical shifts" 510 "15N chemical shifts" 192 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 25950 RSLman 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 RSLfuc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RSL $RSL ligand $entity_FUC 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_FUC _Saveframe_category ligand _Mol_type SACCHARIDE _Name_common ALPHA-L-FUCOSE _BMRB_code FUC _PDB_code FUC _Molecular_mass 164.156 _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 . ? 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 . ? H63 H63 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 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 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? 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]' fucose 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 2 2 SER C C 174.21405 0.4 . 2 2 2 SER CA C 58.29677 0.4 . 3 2 2 SER CB C 65.52233 0.4 . 4 3 3 VAL H H 7.93119 0.04 . 5 3 3 VAL C C 173.57258 0.4 . 6 3 3 VAL CA C 61.874085 0.4 . 7 3 3 VAL CB C 32.624265 0.4 . 8 3 3 VAL N N 115.84733 0.2 . 9 4 4 GLN H H 7.57851 0.04 . 10 4 4 GLN HE21 H 6.96512 0.04 . 11 4 4 GLN HE22 H 7.56873 0.04 . 12 4 4 GLN C C 175.39242 0.4 . 13 4 4 GLN CA C 54.76612 0.4 . 14 4 4 GLN CB C 31.25939 0.4 . 15 4 4 GLN CG C 33.6961 0.4 . 16 4 4 GLN CD C 179.0547 0.4 . 17 4 4 GLN N N 120.42966 0.2 . 18 4 4 GLN NE2 N 111.42749 0.2 . 19 5 5 THR H H 8.08145 0.04 . 20 5 5 THR C C 174.05261 0.4 . 21 5 5 THR CA C 59.4177 0.4 . 22 5 5 THR CB C 73.670505 0.4 . 23 5 5 THR N N 112.06967 0.2 . 24 6 6 ALA H H 8.85983 0.04 . 25 6 6 ALA C C 174.17316 0.4 . 26 6 6 ALA CA C 51.791015 0.4 . 27 6 6 ALA CB C 24.46949 0.4 . 28 6 6 ALA N N 121.10028 0.2 . 29 7 7 ALA H H 8.97037 0.04 . 30 7 7 ALA C C 175.90805 0.4 . 31 7 7 ALA CA C 51.092 0.4 . 32 7 7 ALA CB C 23.664615 0.4 . 33 7 7 ALA N N 123.26726 0.2 . 34 8 8 THR H H 8.94055 0.04 . 35 8 8 THR C C 170.24827 0.4 . 36 8 8 THR CA C 60.4863 0.4 . 37 8 8 THR CB C 70.27394 0.4 . 38 8 8 THR N N 114.37601 0.2 . 39 9 9 SER H H 8.21 0.04 . 40 9 9 SER C C 173.67477 0.4 . 41 9 9 SER CA C 57.410885 0.4 . 42 9 9 SER CB C 67.55487 0.4 . 43 9 9 SER N N 117.26074 0.2 . 44 10 10 TRP H H 8.42879 0.04 . 45 10 10 TRP HD1 H 7.0294 0.04 . 46 10 10 TRP HE1 H 10.08349 0.04 . 47 10 10 TRP C C 174.94861 0.4 . 48 10 10 TRP CA C 57.573135 0.4 . 49 10 10 TRP CB C 32.242705 0.4 . 50 10 10 TRP N N 116.14275 0.2 . 51 10 10 TRP NE1 N 129.53141 0.2 . 52 11 11 GLY H H 8.89282 0.04 . 53 11 11 GLY C C 173.43268 0.4 . 54 11 11 GLY CA C 44.714805 0.4 . 55 11 11 GLY N N 106.17737 0.2 . 56 12 12 THR H H 8.17528 0.04 . 57 12 12 THR C C 175.39653 0.4 . 58 12 12 THR CA C 61.382625 0.4 . 59 12 12 THR CB C 69.80408 0.4 . 60 12 12 THR N N 105.31212 0.2 . 61 13 13 VAL H H 7.97454 0.04 . 62 13 13 VAL CA C 67.94362 0.4 . 63 13 13 VAL CB C 29.8551 0.4 . 64 13 13 VAL N N 123.84628 0.2 . 65 14 14 PRO C C 174.92091 0.4 . 66 14 14 PRO CA C 62.35426 0.4 . 67 14 14 PRO CB C 32.65594 0.4 . 68 15 15 SER H H 6.99107 0.04 . 69 15 15 SER C C 173.35345 0.4 . 70 15 15 SER CA C 58.88457 0.4 . 71 15 15 SER CB C 64.218405 0.4 . 72 15 15 SER N N 109.9285 0.2 . 73 16 16 ILE H H 8.73346 0.04 . 74 16 16 ILE C C 177.47192 0.4 . 75 16 16 ILE CA C 59.86008 0.4 . 76 16 16 ILE CB C 42.42191 0.4 . 77 16 16 ILE N N 118.15506 0.2 . 78 17 17 ARG H H 8.89865 0.04 . 79 17 17 ARG C C 173.84129 0.4 . 80 17 17 ARG CA C 53.78391 0.4 . 81 17 17 ARG CB C 34.260905 0.4 . 82 17 17 ARG N N 128.38416 0.2 . 83 18 18 VAL H H 8.67288 0.04 . 84 18 18 VAL C C 175.86866 0.4 . 85 18 18 VAL CA C 60.917615 0.4 . 86 18 18 VAL CB C 34.47362 0.4 . 87 18 18 VAL N N 121.2155 0.2 . 88 19 19 TYR H H 9.6945 0.04 . 89 19 19 TYR C C 174.85991 0.4 . 90 19 19 TYR CA C 56.96311 0.4 . 91 19 19 TYR CB C 41.21625 0.4 . 92 19 19 TYR N N 132.45551 0.2 . 93 20 20 THR H H 8.74473 0.04 . 94 20 20 THR C C 172.8062 0.4 . 95 20 20 THR CA C 61.68559 0.4 . 96 20 20 THR CB C 70.968375 0.4 . 97 20 20 THR N N 117.44834 0.2 . 98 21 21 ALA H H 9.49795 0.04 . 99 21 21 ALA C C 176.16504 0.4 . 100 21 21 ALA CA C 50.840035 0.4 . 101 21 21 ALA CB C 19.426635 0.4 . 102 21 21 ALA N N 131.80864 0.2 . 103 22 22 ASN H H 8.97177 0.04 . 104 22 22 ASN HD21 H 6.5192 0.04 . 105 22 22 ASN HD22 H 7.49105 0.04 . 106 22 22 ASN C C 175.25589 0.4 . 107 22 22 ASN CA C 52.518325 0.4 . 108 22 22 ASN CB C 41.1865 0.4 . 109 22 22 ASN N N 121.88943 0.2 . 110 22 22 ASN ND2 N 109.940065 0.2 . 111 23 23 ASN H H 9.27484 0.04 . 112 23 23 ASN HD21 H 6.73439 0.04 . 113 23 23 ASN HD22 H 7.49767 0.04 . 114 23 23 ASN C C 175.22322 0.4 . 115 23 23 ASN CA C 54.237555 0.4 . 116 23 23 ASN CB C 37.32662 0.4 . 117 23 23 ASN CG C 178.1672 0.4 . 118 23 23 ASN N N 125.44937 0.2 . 119 23 23 ASN ND2 N 112.22004 0.2 . 120 24 24 GLY H H 8.87119 0.04 . 121 24 24 GLY C C 175.33591 0.4 . 122 24 24 GLY CA C 45.8018 0.4 . 123 24 24 GLY N N 104.10181 0.2 . 124 25 25 LYS H H 7.79946 0.04 . 125 25 25 LYS C C 174.09504 0.4 . 126 25 25 LYS CA C 55.137655 0.4 . 127 25 25 LYS CB C 35.71808 0.4 . 128 25 25 LYS N N 122.77949 0.2 . 129 26 26 ILE H H 8.91209 0.04 . 130 26 26 ILE C C 175.48371 0.4 . 131 26 26 ILE CA C 59.463795 0.4 . 132 26 26 ILE CB C 39.378935 0.4 . 133 26 26 ILE N N 123.78115 0.2 . 134 27 27 THR H H 8.22408 0.04 . 135 27 27 THR C C 172.97246 0.4 . 136 27 27 THR CA C 60.135375 0.4 . 137 27 27 THR CB C 71.65985 0.4 . 138 27 27 THR N N 115.23835 0.2 . 139 28 28 GLU H H 8.78865 0.04 . 140 28 28 GLU C C 175.55111 0.4 . 141 28 28 GLU CA C 54.95534 0.4 . 142 28 28 GLU CB C 37.61927 0.4 . 143 28 28 GLU N N 123.21587 0.2 . 144 29 29 ARG H H 8.92626 0.04 . 145 29 29 ARG C C 175.50731 0.4 . 146 29 29 ARG CA C 52.841895 0.4 . 147 29 29 ARG CB C 33.50288 0.4 . 148 29 29 ARG N N 127.49058 0.2 . 149 30 30 CYS H H 9.21254 0.04 . 150 30 30 CYS C C 171.12347 0.4 . 151 30 30 CYS CA C 56.27487 0.4 . 152 30 30 CYS CB C 30.37623 0.4 . 153 30 30 CYS N N 119.29813 0.2 . 154 31 31 TRP H H 8.06896 0.04 . 155 31 31 TRP HD1 H 7.0553 0.04 . 156 31 31 TRP HE1 H 10.50403 0.04 . 157 31 31 TRP C C 175.02804 0.4 . 158 31 31 TRP CA C 56.39333 0.4 . 159 31 31 TRP CB C 30.13767 0.4 . 160 31 31 TRP N N 122.06693 0.2 . 161 31 31 TRP NE1 N 130.35609 0.2 . 162 32 32 ASP H H 8.73307 0.04 . 163 32 32 ASP CA C 52.92336 0.4 . 164 32 32 ASP CB C 42.8374 0.4 . 165 32 32 ASP N N 126.68675 0.2 . 166 33 33 GLY C C 174.23477 0.4 . 167 33 33 GLY CA C 45.49908 0.4 . 168 34 34 LYS H H 7.45137 0.04 . 169 34 34 LYS CA C 54.7232 0.4 . 170 34 34 LYS CB C 33.17958 0.4 . 171 34 34 LYS N N 119.45455 0.2 . 172 35 35 GLY C C 173.64024 0.4 . 173 35 35 GLY CA C 44.24326 0.4 . 174 36 36 TRP H H 8.81941 0.04 . 175 36 36 TRP HD1 H 7.2848 0.04 . 176 36 36 TRP HE1 H 11.3811 0.04 . 177 36 36 TRP C C 177.4324 0.4 . 178 36 36 TRP CA C 57.74826 0.4 . 179 36 36 TRP CB C 30.107175 0.4 . 180 36 36 TRP N N 122.51691 0.2 . 181 36 36 TRP NE1 N 133.14686 0.2 . 182 37 37 TYR H H 9.37433 0.04 . 183 37 37 TYR C C 174.53456 0.4 . 184 37 37 TYR CA C 56.12631 0.4 . 185 37 37 TYR CB C 40.98296 0.4 . 186 37 37 TYR N N 119.37148 0.2 . 187 38 38 THR H H 9.32761 0.04 . 188 38 38 THR C C 174.77411 0.4 . 189 38 38 THR CA C 64.31437 0.4 . 190 38 38 THR CB C 69.110005 0.4 . 191 38 38 THR N N 121.70359 0.2 . 192 39 39 GLY H H 8.67523 0.04 . 193 39 39 GLY C C 174.26817 0.4 . 194 39 39 GLY CA C 44.74098 0.4 . 195 39 39 GLY N N 116.56343 0.2 . 196 40 40 ALA H H 8.8818 0.04 . 197 40 40 ALA C C 178.62739 0.4 . 198 40 40 ALA CA C 53.32147 0.4 . 199 40 40 ALA CB C 19.34317 0.4 . 200 40 40 ALA N N 121.18467 0.2 . 201 41 41 PHE H H 7.67791 0.04 . 202 41 41 PHE C C 175.13826 0.4 . 203 41 41 PHE CA C 60.39473 0.4 . 204 41 41 PHE CB C 38.82568 0.4 . 205 41 41 PHE N N 118.24225 0.2 . 206 42 42 ASN H H 7.66763 0.04 . 207 42 42 ASN HD21 H 6.46166 0.04 . 208 42 42 ASN HD22 H 7.24072 0.04 . 209 42 42 ASN C C 173.4463 0.4 . 210 42 42 ASN CA C 52.873385 0.4 . 211 42 42 ASN CB C 39.482805 0.4 . 212 42 42 ASN CG C 177.2015 0.4 . 213 42 42 ASN N N 128.69997 0.2 . 214 42 42 ASN ND2 N 110.81322 0.2 . 215 43 43 GLU H H 7.10871 0.04 . 216 43 43 GLU CA C 52.22263 0.4 . 217 43 43 GLU CB C 30.4156 0.4 . 218 43 43 GLU N N 120.87452 0.2 . 219 44 44 PRO C C 176.49412 0.4 . 220 44 44 PRO CA C 62.3796 0.4 . 221 44 44 PRO CB C 32.88373 0.4 . 222 45 45 GLY H H 7.69448 0.04 . 223 45 45 GLY C C 170.13323 0.4 . 224 45 45 GLY CA C 46.220175 0.4 . 225 45 45 GLY N N 107.63655 0.2 . 226 46 46 ASP H H 8.51693 0.04 . 227 46 46 ASP C C 175.76441 0.4 . 228 46 46 ASP CA C 54.444675 0.4 . 229 46 46 ASP CB C 43.792695 0.4 . 230 46 46 ASP N N 117.5248 0.2 . 231 47 47 ASN H H 7.88092 0.04 . 232 47 47 ASN HD21 H 7.75914 0.04 . 233 47 47 ASN HD22 H 8.03944 0.04 . 234 47 47 ASN C C 172.75595 0.4 . 235 47 47 ASN CA C 52.65172 0.4 . 236 47 47 ASN CB C 44.573305 0.4 . 237 47 47 ASN N N 116.68126 0.2 . 238 47 47 ASN ND2 N 114.82641 0.2 . 239 48 48 VAL H H 9.9291 0.04 . 240 48 48 VAL C C 172.81095 0.4 . 241 48 48 VAL CA C 59.179385 0.4 . 242 48 48 VAL CB C 36.543995 0.4 . 243 48 48 VAL N N 125.33905 0.2 . 244 49 49 SER H H 8.36766 0.04 . 245 49 49 SER C C 172.07294 0.4 . 246 49 49 SER CA C 58.594695 0.4 . 247 49 49 SER CB C 67.3212 0.4 . 248 49 49 SER N N 121.49303 0.2 . 249 50 50 VAL H H 8.53703 0.04 . 250 50 50 VAL C C 172.40681 0.4 . 251 50 50 VAL CA C 59.276205 0.4 . 252 50 50 VAL CB C 35.067515 0.4 . 253 50 50 VAL N N 116.0197 0.2 . 254 51 51 THR H H 8.90333 0.04 . 255 51 51 THR C C 170.10452 0.4 . 256 51 51 THR CA C 61.0998 0.4 . 257 51 51 THR CB C 69.93039 0.4 . 258 51 51 THR N N 118.79871 0.2 . 259 52 52 SER H H 8.29812 0.04 . 260 52 52 SER C C 171.9728 0.4 . 261 52 52 SER CA C 57.824025 0.4 . 262 52 52 SER CB C 67.43951 0.4 . 263 52 52 SER N N 118.69798 0.2 . 264 53 53 TRP H H 8.65596 0.04 . 265 53 53 TRP HD1 H 6.6348 0.04 . 266 53 53 TRP HE1 H 9.55135 0.04 . 267 53 53 TRP C C 172.09877 0.4 . 268 53 53 TRP CA C 57.788535 0.4 . 269 53 53 TRP CB C 31.84097 0.4 . 270 53 53 TRP N N 118.79727 0.2 . 271 53 53 TRP NE1 N 128.45917 0.2 . 272 54 54 LEU H H 8.49655 0.04 . 273 54 54 LEU C C 178.29891 0.4 . 274 54 54 LEU CA C 53.548605 0.4 . 275 54 54 LEU CB C 45.479 0.4 . 276 54 54 LEU N N 121.99962 0.2 . 277 55 55 VAL H H 8.60538 0.04 . 278 55 55 VAL C C 177.34838 0.4 . 279 55 55 VAL CA C 62.39163 0.4 . 280 55 55 VAL CB C 32.375575 0.4 . 281 55 55 VAL N N 122.6829 0.2 . 282 56 56 GLY H H 9.15727 0.04 . 283 56 56 GLY C C 174.43538 0.4 . 284 56 56 GLY CA C 47.33003 0.4 . 285 56 56 GLY N N 119.13258 0.2 . 286 57 57 SER H H 8.90995 0.04 . 287 57 57 SER C C 173.53321 0.4 . 288 57 57 SER CA C 58.1053 0.4 . 289 57 57 SER CB C 64.059545 0.4 . 290 57 57 SER N N 122.19101 0.2 . 291 58 58 ALA H H 8.13438 0.04 . 292 58 58 ALA C C 175.12739 0.4 . 293 58 58 ALA CA C 51.78848 0.4 . 294 58 58 ALA CB C 20.10576 0.4 . 295 58 58 ALA N N 127.14446 0.2 . 296 59 59 ILE H H 7.56348 0.04 . 297 59 59 ILE C C 172.48002 0.4 . 298 59 59 ILE CA C 56.442385 0.4 . 299 59 59 ILE CB C 39.89359 0.4 . 300 59 59 ILE N N 123.68598 0.2 . 301 60 60 HIS H H 7.63426 0.04 . 302 60 60 HIS C C 172.75794 0.4 . 303 60 60 HIS CA C 53.01019 0.4 . 304 60 60 HIS CB C 30.02067 0.4 . 305 60 60 HIS N N 123.17101 0.2 . 306 61 61 ILE H H 8.58219 0.04 . 307 61 61 ILE C C 177.0047 0.4 . 308 61 61 ILE CA C 60.303685 0.4 . 309 61 61 ILE CB C 41.403685 0.4 . 310 61 61 ILE N N 118.69589 0.2 . 311 62 62 ARG H H 9.15057 0.04 . 312 62 62 ARG C C 172.79007 0.4 . 313 62 62 ARG CA C 53.49191 0.4 . 314 62 62 ARG CB C 32.858035 0.4 . 315 62 62 ARG N N 129.71002 0.2 . 316 63 63 VAL H H 8.88368 0.04 . 317 63 63 VAL C C 174.12204 0.4 . 318 63 63 VAL CA C 60.335865 0.4 . 319 63 63 VAL CB C 34.13998 0.4 . 320 63 63 VAL N N 123.78115 0.2 . 321 64 64 TYR H H 8.64125 0.04 . 322 64 64 TYR C C 175.16829 0.4 . 323 64 64 TYR CA C 57.938265 0.4 . 324 64 64 TYR CB C 36.85164 0.4 . 325 64 64 TYR N N 125.37216 0.2 . 326 65 65 ALA H H 9.2979 0.04 . 327 65 65 ALA C C 176.7209 0.4 . 328 65 65 ALA CA C 50.55681 0.4 . 329 65 65 ALA CB C 22.369575 0.4 . 330 65 65 ALA N N 132.20177 0.2 . 331 66 66 SER H H 8.94691 0.04 . 332 66 66 SER C C 173.2656 0.4 . 333 66 66 SER CA C 58.15221 0.4 . 334 66 66 SER CB C 65.224695 0.4 . 335 66 66 SER N N 118.84574 0.2 . 336 67 67 THR H H 8.53809 0.04 . 337 67 67 THR C C 174.63835 0.4 . 338 67 67 THR CA C 62.153705 0.4 . 339 67 67 THR CB C 71.070725 0.4 . 340 67 67 THR N N 121.56732 0.2 . 341 68 68 GLY H H 9.42805 0.04 . 342 68 68 GLY C C 174.90667 0.4 . 343 68 68 GLY CA C 47.29298 0.4 . 344 68 68 GLY N N 118.34003 0.2 . 345 69 69 THR H H 8.56302 0.04 . 346 69 69 THR C C 174.54365 0.4 . 347 69 69 THR CA C 61.15022 0.4 . 348 69 69 THR CB C 68.53294 0.4 . 349 69 69 THR N N 115.51214 0.2 . 350 70 70 THR H H 8.35383 0.04 . 351 70 70 THR C C 173.83093 0.4 . 352 70 70 THR CA C 62.42472 0.4 . 353 70 70 THR CB C 70.434145 0.4 . 354 70 70 THR N N 119.44164 0.2 . 355 71 71 THR H H 8.80941 0.04 . 356 71 71 THR C C 172.78055 0.4 . 357 71 71 THR CA C 61.743305 0.4 . 358 71 71 THR CB C 70.60988 0.4 . 359 71 71 THR N N 126.10928 0.2 . 360 72 72 THR H H 9.46726 0.04 . 361 72 72 THR C C 171.2741 0.4 . 362 72 72 THR CA C 62.091505 0.4 . 363 72 72 THR CB C 70.958435 0.4 . 364 72 72 THR N N 125.24419 0.2 . 365 73 73 GLU H H 8.62119 0.04 . 366 73 73 GLU C C 173.31509 0.4 . 367 73 73 GLU CA C 53.785205 0.4 . 368 73 73 GLU CB C 34.98354 0.4 . 369 73 73 GLU N N 128.74342 0.2 . 370 74 74 TRP H H 9.58223 0.04 . 371 74 74 TRP HD1 H 6.7444 0.04 . 372 74 74 TRP HE1 H 10.49096 0.04 . 373 74 74 TRP C C 176.34499 0.4 . 374 74 74 TRP CA C 55.466985 0.4 . 375 74 74 TRP CB C 33.599125 0.4 . 376 74 74 TRP N N 129.54801 0.2 . 377 74 74 TRP NE1 N 128.09813 0.2 . 378 75 75 CYS H H 10.22004 0.04 . 379 75 75 CYS C C 173.29301 0.4 . 380 75 75 CYS CA C 57.453135 0.4 . 381 75 75 CYS CB C 30.087895 0.4 . 382 75 75 CYS N N 120.56761 0.2 . 383 76 76 TRP H H 8.56784 0.04 . 384 76 76 TRP HD1 H 6.3612 0.04 . 385 76 76 TRP HE1 H 10.23087 0.04 . 386 76 76 TRP C C 175.82869 0.4 . 387 76 76 TRP CA C 56.89829 0.4 . 388 76 76 TRP CB C 28.547545 0.4 . 389 76 76 TRP N N 123.67257 0.2 . 390 76 76 TRP NE1 N 128.68263 0.2 . 391 77 77 ASP H H 8.35946 0.04 . 392 77 77 ASP CA C 52.31422 0.4 . 393 77 77 ASP CB C 42.88606 0.4 . 394 77 77 ASP N N 126.61417 0.2 . 395 78 78 GLY C C 174.08013 0.4 . 396 78 78 GLY CA C 45.75251 0.4 . 397 79 79 ASN H H 7.80893 0.04 . 398 79 79 ASN HD21 H 6.64411 0.04 . 399 79 79 ASN HD22 H 7.31908 0.04 . 400 79 79 ASN CA C 52.49344 0.4 . 401 79 79 ASN CB C 39.34647 0.4 . 402 79 79 ASN CG C 177.6851 0.4 . 403 79 79 ASN N N 118.21232 0.2 . 404 79 79 ASN ND2 N 112.186065 0.2 . 405 80 80 GLY C C 172.5603 0.4 . 406 80 80 GLY CA C 44.1047 0.4 . 407 81 81 TRP H H 8.6379 0.04 . 408 81 81 TRP HD1 H 7.4228 0.04 . 409 81 81 TRP HE1 H 11.54994 0.04 . 410 81 81 TRP C C 178.22149 0.4 . 411 81 81 TRP CA C 57.331935 0.4 . 412 81 81 TRP CB C 30.281535 0.4 . 413 81 81 TRP N N 121.10772 0.2 . 414 81 81 TRP NE1 N 132.30814 0.2 . 415 82 82 THR H H 9.67177 0.04 . 416 82 82 THR C C 173.5285 0.4 . 417 82 82 THR CA C 60.149345 0.4 . 418 82 82 THR CB C 71.97981 0.4 . 419 82 82 THR N N 116.45059 0.2 . 420 83 83 LYS H H 8.84498 0.04 . 421 83 83 LYS C C 178.2132 0.4 . 422 83 83 LYS CA C 57.5305 0.4 . 423 83 83 LYS CB C 32.5921 0.4 . 424 83 83 LYS N N 125.33146 0.2 . 425 84 84 GLY H H 9.07613 0.04 . 426 84 84 GLY C C 174.65129 0.4 . 427 84 84 GLY CA C 44.3324 0.4 . 428 84 84 GLY N N 115.52821 0.2 . 429 85 85 ALA H H 8.56841 0.04 . 430 85 85 ALA C C 177.18411 0.4 . 431 85 85 ALA CA C 52.64015 0.4 . 432 85 85 ALA CB C 19.3836 0.4 . 433 85 85 ALA N N 120.99751 0.2 . 434 86 86 TYR H H 7.34429 0.04 . 435 86 86 TYR C C 174.96926 0.4 . 436 86 86 TYR CA C 61.5784 0.4 . 437 86 86 TYR CB C 40.0126 0.4 . 438 86 86 TYR N N 119.17454 0.2 . 439 87 87 THR H H 5.37357 0.04 . 440 87 87 THR C C 172.89777 0.4 . 441 87 87 THR CA C 58.621235 0.4 . 442 87 87 THR CB C 72.471175 0.4 . 443 87 87 THR N N 115.32226 0.2 . 444 88 88 ALA H H 8.36721 0.04 . 445 88 88 ALA C C 176.4602 0.4 . 446 88 88 ALA CA C 52.898825 0.4 . 447 88 88 ALA CB C 20.641365 0.4 . 448 88 88 ALA N N 123.97665 0.2 . 449 89 89 THR H H 7.65044 0.04 . 450 89 89 THR C C 172.99819 0.4 . 451 89 89 THR CA C 60.706685 0.4 . 452 89 89 THR CB C 70.52023 0.4 . 453 89 89 THR N N 109.2953 0.2 . 454 90 90 ASN H H 8.07561 0.04 . 455 90 90 ASN HD21 H 6.88305 0.04 . 456 90 90 ASN HD22 H 7.49754 0.04 . 457 90 90 ASN CA C 55.25209 0.4 . 458 90 90 ASN CB C 39.98741 0.4 . 459 90 90 ASN CG C 178.3143 0.4 . 460 90 90 ASN N N 125.27983 0.2 . 461 90 90 ASN ND2 N 112.957965 0.2 . stop_ save_ save_assigned_chem_shift_list_2 _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 2 2 SER C C 174.21405 0.4 . 2 2 2 SER CA C 58.29677 0.4 . 3 2 2 SER CB C 65.52233 0.4 . 4 3 3 VAL H H 7.93119 0.04 . 5 3 3 VAL C C 173.57258 0.4 . 6 3 3 VAL CA C 61.874085 0.4 . 7 3 3 VAL CB C 32.624265 0.4 . 8 3 3 VAL N N 115.84733 0.2 . 9 4 4 GLN H H 7.57851 0.04 . 10 4 4 GLN HE21 H 6.96512 0.04 . 11 4 4 GLN HE22 H 7.56873 0.04 . 12 4 4 GLN C C 175.39242 0.4 . 13 4 4 GLN CA C 54.76612 0.4 . 14 4 4 GLN CB C 31.25939 0.4 . 15 4 4 GLN CG C 33.6961 0.4 . 16 4 4 GLN CD C 179.0547 0.4 . 17 4 4 GLN N N 120.42966 0.2 . 18 4 4 GLN NE2 N 111.42749 0.2 . 19 5 5 THR H H 8.08145 0.04 . 20 5 5 THR C C 174.05261 0.4 . 21 5 5 THR CA C 59.4177 0.4 . 22 5 5 THR CB C 73.670505 0.4 . 23 5 5 THR N N 112.06967 0.2 . 24 6 6 ALA H H 8.85983 0.04 . 25 6 6 ALA C C 174.17316 0.4 . 26 6 6 ALA CA C 51.791015 0.4 . 27 6 6 ALA CB C 24.46949 0.4 . 28 6 6 ALA N N 121.10028 0.2 . 29 7 7 ALA H H 8.97037 0.04 . 30 7 7 ALA C C 175.90805 0.4 . 31 7 7 ALA CA C 51.092 0.4 . 32 7 7 ALA CB C 23.664615 0.4 . 33 7 7 ALA N N 123.26726 0.2 . 34 8 8 THR H H 8.94055 0.04 . 35 8 8 THR C C 170.24827 0.4 . 36 8 8 THR CA C 60.4863 0.4 . 37 8 8 THR CB C 70.27394 0.4 . 38 8 8 THR N N 114.37601 0.2 . 39 9 9 SER H H 8.21 0.04 . 40 9 9 SER C C 173.67477 0.4 . 41 9 9 SER CA C 57.410885 0.4 . 42 9 9 SER CB C 67.55487 0.4 . 43 9 9 SER N N 117.26074 0.2 . 44 10 10 TRP H H 8.42879 0.04 . 45 10 10 TRP HD1 H 7.0294 0.04 . 46 10 10 TRP HE1 H 10.08349 0.04 . 47 10 10 TRP C C 174.94861 0.4 . 48 10 10 TRP CA C 57.573135 0.4 . 49 10 10 TRP CB C 32.242705 0.4 . 50 10 10 TRP N N 116.14275 0.2 . 51 10 10 TRP NE1 N 129.53141 0.2 . 52 11 11 GLY H H 8.89282 0.04 . 53 11 11 GLY C C 173.43268 0.4 . 54 11 11 GLY CA C 44.714805 0.4 . 55 11 11 GLY N N 106.17737 0.2 . 56 12 12 THR H H 8.17528 0.04 . 57 12 12 THR C C 175.39653 0.4 . 58 12 12 THR CA C 61.382625 0.4 . 59 12 12 THR CB C 69.80408 0.4 . 60 12 12 THR N N 105.31212 0.2 . 61 13 13 VAL H H 7.97454 0.04 . 62 13 13 VAL CA C 67.94362 0.4 . 63 13 13 VAL CB C 29.8551 0.4 . 64 13 13 VAL N N 123.84628 0.2 . 65 14 14 PRO C C 174.92091 0.4 . 66 14 14 PRO CA C 62.35426 0.4 . 67 14 14 PRO CB C 32.65594 0.4 . 68 15 15 SER H H 6.99107 0.04 . 69 15 15 SER C C 173.35345 0.4 . 70 15 15 SER CA C 58.88457 0.4 . 71 15 15 SER CB C 64.218405 0.4 . 72 15 15 SER N N 109.9285 0.2 . 73 16 16 ILE H H 8.73346 0.04 . 74 16 16 ILE C C 177.47192 0.4 . 75 16 16 ILE CA C 59.86008 0.4 . 76 16 16 ILE CB C 42.42191 0.4 . 77 16 16 ILE N N 118.15506 0.2 . 78 17 17 ARG H H 8.89865 0.04 . 79 17 17 ARG C C 173.84129 0.4 . 80 17 17 ARG CA C 53.78391 0.4 . 81 17 17 ARG CB C 34.260905 0.4 . 82 17 17 ARG N N 128.38416 0.2 . 83 18 18 VAL H H 8.67288 0.04 . 84 18 18 VAL C C 175.86866 0.4 . 85 18 18 VAL CA C 60.917615 0.4 . 86 18 18 VAL CB C 34.47362 0.4 . 87 18 18 VAL N N 121.2155 0.2 . 88 19 19 TYR H H 9.6945 0.04 . 89 19 19 TYR C C 174.85991 0.4 . 90 19 19 TYR CA C 56.96311 0.4 . 91 19 19 TYR CB C 41.21625 0.4 . 92 19 19 TYR N N 132.45551 0.2 . 93 20 20 THR H H 8.74473 0.04 . 94 20 20 THR C C 172.8062 0.4 . 95 20 20 THR CA C 61.68559 0.4 . 96 20 20 THR CB C 70.968375 0.4 . 97 20 20 THR N N 117.44834 0.2 . 98 21 21 ALA H H 9.49795 0.04 . 99 21 21 ALA C C 176.16504 0.4 . 100 21 21 ALA CA C 50.840035 0.4 . 101 21 21 ALA CB C 19.426635 0.4 . 102 21 21 ALA N N 131.80864 0.2 . 103 22 22 ASN H H 8.97177 0.04 . 104 22 22 ASN HD21 H 6.5192 0.04 . 105 22 22 ASN HD22 H 7.49105 0.04 . 106 22 22 ASN C C 175.25589 0.4 . 107 22 22 ASN CA C 52.518325 0.4 . 108 22 22 ASN CB C 41.1865 0.4 . 109 22 22 ASN N N 121.88943 0.2 . 110 22 22 ASN ND2 N 109.940065 0.2 . 111 23 23 ASN H H 9.27484 0.04 . 112 23 23 ASN HD21 H 6.73439 0.04 . 113 23 23 ASN HD22 H 7.49767 0.04 . 114 23 23 ASN C C 175.22322 0.4 . 115 23 23 ASN CA C 54.237555 0.4 . 116 23 23 ASN CB C 37.32662 0.4 . 117 23 23 ASN CG C 178.1672 0.4 . 118 23 23 ASN N N 125.44937 0.2 . 119 23 23 ASN ND2 N 112.22004 0.2 . 120 24 24 GLY H H 8.87119 0.04 . 121 24 24 GLY C C 175.33591 0.4 . 122 24 24 GLY CA C 45.8018 0.4 . 123 24 24 GLY N N 104.10181 0.2 . 124 25 25 LYS H H 7.79946 0.04 . 125 25 25 LYS C C 174.09504 0.4 . 126 25 25 LYS CA C 55.137655 0.4 . 127 25 25 LYS CB C 35.71808 0.4 . 128 25 25 LYS N N 122.77949 0.2 . 129 26 26 ILE H H 8.91209 0.04 . 130 26 26 ILE C C 175.48371 0.4 . 131 26 26 ILE CA C 59.463795 0.4 . 132 26 26 ILE CB C 39.378935 0.4 . 133 26 26 ILE N N 123.78115 0.2 . 134 27 27 THR H H 8.22408 0.04 . 135 27 27 THR C C 172.97246 0.4 . 136 27 27 THR CA C 60.135375 0.4 . 137 27 27 THR CB C 71.65985 0.4 . 138 27 27 THR N N 115.23835 0.2 . 139 28 28 GLU H H 8.78865 0.04 . 140 28 28 GLU C C 175.55111 0.4 . 141 28 28 GLU CA C 54.95534 0.4 . 142 28 28 GLU CB C 37.61927 0.4 . 143 28 28 GLU N N 123.21587 0.2 . 144 29 29 ARG H H 8.92626 0.04 . 145 29 29 ARG C C 175.50731 0.4 . 146 29 29 ARG CA C 52.841895 0.4 . 147 29 29 ARG CB C 33.50288 0.4 . 148 29 29 ARG N N 127.49058 0.2 . 149 30 30 CYS H H 9.21254 0.04 . 150 30 30 CYS C C 171.12347 0.4 . 151 30 30 CYS CA C 56.27487 0.4 . 152 30 30 CYS CB C 30.37623 0.4 . 153 30 30 CYS N N 119.29813 0.2 . 154 31 31 TRP H H 8.06896 0.04 . 155 31 31 TRP HD1 H 7.0553 0.04 . 156 31 31 TRP HE1 H 10.58074 0.04 . 157 31 31 TRP C C 175.02804 0.4 . 158 31 31 TRP CA C 56.39333 0.4 . 159 31 31 TRP CB C 30.13767 0.4 . 160 31 31 TRP N N 122.06693 0.2 . 161 31 31 TRP NE1 N 130.59137 0.2 . 162 32 32 ASP H H 8.73307 0.04 . 163 32 32 ASP CA C 52.92336 0.4 . 164 32 32 ASP CB C 42.8374 0.4 . 165 32 32 ASP N N 126.68675 0.2 . 166 33 33 GLY C C 174.23477 0.4 . 167 33 33 GLY CA C 45.49908 0.4 . 168 34 34 LYS H H 7.45137 0.04 . 169 34 34 LYS CA C 54.7232 0.4 . 170 34 34 LYS CB C 33.17958 0.4 . 171 34 34 LYS N N 119.45455 0.2 . 172 35 35 GLY C C 173.64024 0.4 . 173 35 35 GLY CA C 44.24326 0.4 . 174 36 36 TRP H H 8.81941 0.04 . 175 36 36 TRP HD1 H 7.2848 0.04 . 176 36 36 TRP HE1 H 11.26338 0.04 . 177 36 36 TRP C C 177.4324 0.4 . 178 36 36 TRP CA C 57.74826 0.4 . 179 36 36 TRP CB C 30.107175 0.4 . 180 36 36 TRP N N 122.51691 0.2 . 181 36 36 TRP NE1 N 132.59482 0.2 . 182 37 37 TYR H H 9.27737 0.04 . 183 37 37 TYR C C 174.53456 0.4 . 184 37 37 TYR CA C 56.1891 0.4 . 185 37 37 TYR CB C 40.9713 0.4 . 186 37 37 TYR N N 119.30281 0.2 . 187 38 38 THR H H 9.32761 0.04 . 188 38 38 THR C C 174.77411 0.4 . 189 38 38 THR CA C 64.31437 0.4 . 190 38 38 THR CB C 69.110005 0.4 . 191 38 38 THR N N 121.70359 0.2 . 192 39 39 GLY H H 8.67523 0.04 . 193 39 39 GLY C C 174.26817 0.4 . 194 39 39 GLY CA C 44.74098 0.4 . 195 39 39 GLY N N 116.56343 0.2 . 196 40 40 ALA H H 8.8818 0.04 . 197 40 40 ALA C C 178.62739 0.4 . 198 40 40 ALA CA C 53.32147 0.4 . 199 40 40 ALA CB C 19.34317 0.4 . 200 40 40 ALA N N 121.18467 0.2 . 201 41 41 PHE H H 7.49094 0.04 . 202 41 41 PHE C C 175.13826 0.4 . 203 41 41 PHE CA C 60.3529 0.4 . 204 41 41 PHE CB C 38.8086 0.4 . 205 41 41 PHE N N 117.9971 0.2 . 206 42 42 ASN H H 7.66763 0.04 . 207 42 42 ASN HD21 H 6.46166 0.04 . 208 42 42 ASN HD22 H 7.24072 0.04 . 209 42 42 ASN C C 173.4463 0.4 . 210 42 42 ASN CA C 52.873385 0.4 . 211 42 42 ASN CB C 39.482805 0.4 . 212 42 42 ASN CG C 177.2015 0.4 . 213 42 42 ASN N N 128.69997 0.2 . 214 42 42 ASN ND2 N 110.81322 0.2 . 215 43 43 GLU H H 7.10871 0.04 . 216 43 43 GLU CA C 52.22263 0.4 . 217 43 43 GLU CB C 30.4156 0.4 . 218 43 43 GLU N N 120.87452 0.2 . 219 44 44 PRO C C 176.49412 0.4 . 220 44 44 PRO CA C 62.3796 0.4 . 221 44 44 PRO CB C 32.88373 0.4 . 222 45 45 GLY H H 7.69448 0.04 . 223 45 45 GLY C C 170.13323 0.4 . 224 45 45 GLY CA C 46.220175 0.4 . 225 45 45 GLY N N 107.63655 0.2 . 226 46 46 ASP H H 8.51693 0.04 . 227 46 46 ASP C C 175.76441 0.4 . 228 46 46 ASP CA C 54.444675 0.4 . 229 46 46 ASP CB C 43.792695 0.4 . 230 46 46 ASP N N 117.5248 0.2 . 231 47 47 ASN H H 7.88092 0.04 . 232 47 47 ASN HD21 H 7.75914 0.04 . 233 47 47 ASN HD22 H 8.03944 0.04 . 234 47 47 ASN C C 172.75595 0.4 . 235 47 47 ASN CA C 52.65172 0.4 . 236 47 47 ASN CB C 44.573305 0.4 . 237 47 47 ASN N N 116.68126 0.2 . 238 47 47 ASN ND2 N 114.82641 0.2 . 239 48 48 VAL H H 9.9291 0.04 . 240 48 48 VAL C C 172.81095 0.4 . 241 48 48 VAL CA C 59.179385 0.4 . 242 48 48 VAL CB C 36.543995 0.4 . 243 48 48 VAL N N 125.33905 0.2 . 244 49 49 SER H H 8.36766 0.04 . 245 49 49 SER C C 172.07294 0.4 . 246 49 49 SER CA C 58.594695 0.4 . 247 49 49 SER CB C 67.3212 0.4 . 248 49 49 SER N N 121.49303 0.2 . 249 50 50 VAL H H 8.53703 0.04 . 250 50 50 VAL C C 172.40681 0.4 . 251 50 50 VAL CA C 59.276205 0.4 . 252 50 50 VAL CB C 35.067515 0.4 . 253 50 50 VAL N N 116.0197 0.2 . 254 51 51 THR H H 8.90333 0.04 . 255 51 51 THR C C 170.10452 0.4 . 256 51 51 THR CA C 61.0998 0.4 . 257 51 51 THR CB C 69.93039 0.4 . 258 51 51 THR N N 118.79871 0.2 . 259 52 52 SER H H 8.29812 0.04 . 260 52 52 SER C C 171.9728 0.4 . 261 52 52 SER CA C 57.824025 0.4 . 262 52 52 SER CB C 67.43951 0.4 . 263 52 52 SER N N 118.69798 0.2 . 264 53 53 TRP H H 8.65596 0.04 . 265 53 53 TRP HD1 H 6.6348 0.04 . 266 53 53 TRP HE1 H 9.55135 0.04 . 267 53 53 TRP C C 172.09877 0.4 . 268 53 53 TRP CA C 57.788535 0.4 . 269 53 53 TRP CB C 31.84097 0.4 . 270 53 53 TRP N N 118.79727 0.2 . 271 53 53 TRP NE1 N 128.45917 0.2 . 272 54 54 LEU H H 8.49655 0.04 . 273 54 54 LEU C C 178.29891 0.4 . 274 54 54 LEU CA C 53.548605 0.4 . 275 54 54 LEU CB C 45.479 0.4 . 276 54 54 LEU N N 121.99962 0.2 . 277 55 55 VAL H H 8.60538 0.04 . 278 55 55 VAL C C 177.34838 0.4 . 279 55 55 VAL CA C 62.39163 0.4 . 280 55 55 VAL CB C 32.375575 0.4 . 281 55 55 VAL N N 122.6829 0.2 . 282 56 56 GLY H H 9.15727 0.04 . 283 56 56 GLY C C 174.43538 0.4 . 284 56 56 GLY CA C 47.33003 0.4 . 285 56 56 GLY N N 119.13258 0.2 . 286 57 57 SER H H 8.90995 0.04 . 287 57 57 SER C C 173.53321 0.4 . 288 57 57 SER CA C 58.1053 0.4 . 289 57 57 SER CB C 64.059545 0.4 . 290 57 57 SER N N 122.19101 0.2 . 291 58 58 ALA H H 8.13438 0.04 . 292 58 58 ALA C C 175.12739 0.4 . 293 58 58 ALA CA C 51.78848 0.4 . 294 58 58 ALA CB C 20.10576 0.4 . 295 58 58 ALA N N 127.14446 0.2 . 296 59 59 ILE H H 7.56348 0.04 . 297 59 59 ILE C C 172.48002 0.4 . 298 59 59 ILE CA C 56.442385 0.4 . 299 59 59 ILE CB C 39.89359 0.4 . 300 59 59 ILE N N 123.68598 0.2 . 301 60 60 HIS H H 7.63426 0.04 . 302 60 60 HIS C C 172.75794 0.4 . 303 60 60 HIS CA C 53.01019 0.4 . 304 60 60 HIS CB C 30.02067 0.4 . 305 60 60 HIS N N 123.17101 0.2 . 306 61 61 ILE H H 8.58219 0.04 . 307 61 61 ILE C C 177.0047 0.4 . 308 61 61 ILE CA C 60.303685 0.4 . 309 61 61 ILE CB C 41.403685 0.4 . 310 61 61 ILE N N 118.69589 0.2 . 311 62 62 ARG H H 9.15057 0.04 . 312 62 62 ARG C C 172.79007 0.4 . 313 62 62 ARG CA C 53.49191 0.4 . 314 62 62 ARG CB C 32.858035 0.4 . 315 62 62 ARG N N 129.71002 0.2 . 316 63 63 VAL H H 8.88368 0.04 . 317 63 63 VAL C C 174.12204 0.4 . 318 63 63 VAL CA C 60.335865 0.4 . 319 63 63 VAL CB C 34.13998 0.4 . 320 63 63 VAL N N 123.78115 0.2 . 321 64 64 TYR H H 8.64125 0.04 . 322 64 64 TYR C C 175.16829 0.4 . 323 64 64 TYR CA C 57.938265 0.4 . 324 64 64 TYR CB C 36.85164 0.4 . 325 64 64 TYR N N 125.37216 0.2 . 326 65 65 ALA H H 9.2979 0.04 . 327 65 65 ALA C C 176.7209 0.4 . 328 65 65 ALA CA C 50.55681 0.4 . 329 65 65 ALA CB C 22.369575 0.4 . 330 65 65 ALA N N 132.20177 0.2 . 331 66 66 SER H H 8.94691 0.04 . 332 66 66 SER C C 173.2656 0.4 . 333 66 66 SER CA C 58.15221 0.4 . 334 66 66 SER CB C 65.224695 0.4 . 335 66 66 SER N N 118.84574 0.2 . 336 67 67 THR H H 8.53809 0.04 . 337 67 67 THR C C 174.63835 0.4 . 338 67 67 THR CA C 62.153705 0.4 . 339 67 67 THR CB C 71.070725 0.4 . 340 67 67 THR N N 121.56732 0.2 . 341 68 68 GLY H H 9.42805 0.04 . 342 68 68 GLY C C 174.90667 0.4 . 343 68 68 GLY CA C 47.29298 0.4 . 344 68 68 GLY N N 118.34003 0.2 . 345 69 69 THR H H 8.56302 0.04 . 346 69 69 THR C C 174.54365 0.4 . 347 69 69 THR CA C 61.15022 0.4 . 348 69 69 THR CB C 68.53294 0.4 . 349 69 69 THR N N 115.51214 0.2 . 350 70 70 THR H H 8.35383 0.04 . 351 70 70 THR C C 173.83093 0.4 . 352 70 70 THR CA C 62.42472 0.4 . 353 70 70 THR CB C 70.434145 0.4 . 354 70 70 THR N N 119.44164 0.2 . 355 71 71 THR H H 8.80941 0.04 . 356 71 71 THR C C 172.78055 0.4 . 357 71 71 THR CA C 61.743305 0.4 . 358 71 71 THR CB C 70.60988 0.4 . 359 71 71 THR N N 126.10928 0.2 . 360 72 72 THR H H 9.46726 0.04 . 361 72 72 THR C C 171.2741 0.4 . 362 72 72 THR CA C 62.091505 0.4 . 363 72 72 THR CB C 70.958435 0.4 . 364 72 72 THR N N 125.24419 0.2 . 365 73 73 GLU H H 8.62119 0.04 . 366 73 73 GLU C C 173.31509 0.4 . 367 73 73 GLU CA C 53.785205 0.4 . 368 73 73 GLU CB C 34.98354 0.4 . 369 73 73 GLU N N 128.74342 0.2 . 370 74 74 TRP H H 9.58223 0.04 . 371 74 74 TRP HD1 H 6.7444 0.04 . 372 74 74 TRP HE1 H 10.49096 0.04 . 373 74 74 TRP C C 176.34499 0.4 . 374 74 74 TRP CA C 55.466985 0.4 . 375 74 74 TRP CB C 33.599125 0.4 . 376 74 74 TRP N N 129.54801 0.2 . 377 74 74 TRP NE1 N 128.09813 0.2 . 378 75 75 CYS H H 10.22004 0.04 . 379 75 75 CYS C C 173.29301 0.4 . 380 75 75 CYS CA C 57.453135 0.4 . 381 75 75 CYS CB C 30.087895 0.4 . 382 75 75 CYS N N 120.56761 0.2 . 383 76 76 TRP H H 8.56784 0.04 . 384 76 76 TRP HD1 H 6.3612 0.04 . 385 76 76 TRP HE1 H 10.32335 0.04 . 386 76 76 TRP C C 175.82869 0.4 . 387 76 76 TRP CA C 56.89829 0.4 . 388 76 76 TRP CB C 28.547545 0.4 . 389 76 76 TRP N N 123.67257 0.2 . 390 76 76 TRP NE1 N 129.02196 0.2 . 391 77 77 ASP H H 8.35946 0.04 . 392 77 77 ASP CA C 52.31422 0.4 . 393 77 77 ASP CB C 42.88606 0.4 . 394 77 77 ASP N N 126.61417 0.2 . 395 78 78 GLY C C 174.08013 0.4 . 396 78 78 GLY CA C 45.75251 0.4 . 397 79 79 ASN H H 7.80893 0.04 . 398 79 79 ASN HD21 H 6.64411 0.04 . 399 79 79 ASN HD22 H 7.31908 0.04 . 400 79 79 ASN CA C 52.49344 0.4 . 401 79 79 ASN CB C 39.34647 0.4 . 402 79 79 ASN CG C 177.6851 0.4 . 403 79 79 ASN N N 118.21232 0.2 . 404 79 79 ASN ND2 N 112.186065 0.2 . 405 80 80 GLY C C 172.5603 0.4 . 406 80 80 GLY CA C 44.1047 0.4 . 407 81 81 TRP H H 8.6379 0.04 . 408 81 81 TRP HD1 H 7.4228 0.04 . 409 81 81 TRP HE1 H 11.37202 0.04 . 410 81 81 TRP C C 178.22149 0.4 . 411 81 81 TRP CA C 57.331935 0.4 . 412 81 81 TRP CB C 30.281535 0.4 . 413 81 81 TRP N N 121.10772 0.2 . 414 81 81 TRP NE1 N 131.42737 0.2 . 415 82 82 THR H H 9.67177 0.04 . 416 82 82 THR C C 173.5285 0.4 . 417 82 82 THR CA C 60.149345 0.4 . 418 82 82 THR CB C 71.97981 0.4 . 419 82 82 THR N N 116.45059 0.2 . 420 83 83 LYS H H 8.79745 0.04 . 421 83 83 LYS C C 178.192 0.4 . 422 83 83 LYS CA C 57.43408 0.4 . 423 83 83 LYS CB C 32.73523 0.4 . 424 83 83 LYS N N 125.16137 0.2 . 425 84 84 GLY H H 9.00925 0.04 . 426 84 84 GLY C C 174.61171 0.4 . 427 84 84 GLY CA C 44.34509 0.4 . 428 84 84 GLY N N 114.93364 0.2 . 429 85 85 ALA H H 8.1881 0.04 . 430 85 85 ALA C C 177.03336 0.4 . 431 85 85 ALA CA C 52.6257 0.4 . 432 85 85 ALA CB C 19.5232 0.4 . 433 85 85 ALA N N 120.31124 0.2 . 434 86 86 TYR H H 7.26243 0.04 . 435 86 86 TYR C C 174.96926 0.4 . 436 86 86 TYR CA C 61.58725 0.4 . 437 86 86 TYR CB C 40.05424 0.4 . 438 86 86 TYR N N 119.07545 0.2 . 439 87 87 THR H H 5.37357 0.04 . 440 87 87 THR C C 172.89777 0.4 . 441 87 87 THR CA C 58.621235 0.4 . 442 87 87 THR CB C 72.471175 0.4 . 443 87 87 THR N N 115.32226 0.2 . 444 88 88 ALA H H 8.36721 0.04 . 445 88 88 ALA C C 176.4602 0.4 . 446 88 88 ALA CA C 52.898825 0.4 . 447 88 88 ALA CB C 20.641365 0.4 . 448 88 88 ALA N N 123.97665 0.2 . 449 89 89 THR H H 7.65044 0.04 . 450 89 89 THR C C 172.99819 0.4 . 451 89 89 THR CA C 60.706685 0.4 . 452 89 89 THR CB C 70.52023 0.4 . 453 89 89 THR N N 109.2953 0.2 . 454 90 90 ASN H H 8.07561 0.04 . 455 90 90 ASN HD21 H 6.88305 0.04 . 456 90 90 ASN HD22 H 7.49754 0.04 . 457 90 90 ASN CA C 55.25209 0.4 . 458 90 90 ASN CB C 39.98741 0.4 . 459 90 90 ASN CG C 178.3143 0.4 . 460 90 90 ASN N N 125.27983 0.2 . 461 90 90 ASN ND2 N 112.957965 0.2 . stop_ save_