data_25952 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the free lectin from Ralstonia solanacearum ; _BMRB_accession_number 25952 _BMRB_flat_file_name bmr25952.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" 103 "13C chemical shifts" 249 "15N chemical shifts" 96 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 25951 RSLfuc 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 RSL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RSL $RSL 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_ #################### # 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]' '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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_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_ ####################### # 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' 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 174.21356 0.4 . 2 2 2 SER CA C 58.30196 0.4 . 3 2 2 SER CB C 65.459 0.4 . 4 3 3 VAL H H 7.97348 0.04 . 5 3 3 VAL C C 173.61531 0.4 . 6 3 3 VAL CA C 61.926835 0.4 . 7 3 3 VAL CB C 32.609415 0.4 . 8 3 3 VAL N N 116.18242 0.2 . 9 4 4 GLN H H 7.62835 0.04 . 10 4 4 GLN HE21 H 6.9942 0.04 . 11 4 4 GLN HE22 H 7.59505 0.04 . 12 4 4 GLN C C 175.3465 0.4 . 13 4 4 GLN CA C 54.739465 0.4 . 14 4 4 GLN CB C 31.3087 0.4 . 15 4 4 GLN N N 120.57735 0.2 . 16 4 4 GLN NE2 N 111.42505 0.2 . 17 5 5 THR H H 8.11351 0.04 . 18 5 5 THR C C 174.01453 0.4 . 19 5 5 THR CA C 59.47405 0.4 . 20 5 5 THR CB C 73.644175 0.4 . 21 5 5 THR N N 112.04578 0.2 . 22 6 6 ALA H H 8.90584 0.04 . 23 6 6 ALA C C 174.19473 0.4 . 24 6 6 ALA CA C 51.918905 0.4 . 25 6 6 ALA CB C 24.366185 0.4 . 26 6 6 ALA N N 121.32694 0.2 . 27 7 7 ALA H H 8.93586 0.04 . 28 7 7 ALA C C 176.06392 0.4 . 29 7 7 ALA CA C 50.964665 0.4 . 30 7 7 ALA CB C 23.66852 0.4 . 31 7 7 ALA N N 123.81151 0.2 . 32 8 8 THR H H 8.99862 0.04 . 33 8 8 THR C C 170.24901 0.4 . 34 8 8 THR CA C 60.584385 0.4 . 35 8 8 THR CB C 70.13237 0.4 . 36 8 8 THR N N 114.29564 0.2 . 37 9 9 SER H H 8.19967 0.04 . 38 9 9 SER C C 173.80351 0.4 . 39 9 9 SER CA C 57.47708 0.4 . 40 9 9 SER CB C 67.264115 0.4 . 41 9 9 SER N N 116.83481 0.2 . 42 10 10 TRP H H 8.4213 0.04 . 43 10 10 TRP HE1 H 10.05608 0.04 . 44 10 10 TRP C C 174.79835 0.4 . 45 10 10 TRP CA C 57.8094 0.4 . 46 10 10 TRP CB C 32.07069 0.4 . 47 10 10 TRP N N 116.32602 0.2 . 48 10 10 TRP NE1 N 129.21559 0.2 . 49 11 11 GLY H H 8.88442 0.04 . 50 11 11 GLY C C 173.65352 0.4 . 51 11 11 GLY CA C 44.7468 0.4 . 52 11 11 GLY N N 105.71261 0.2 . 53 12 12 THR H H 8.16557 0.04 . 54 12 12 THR C C 175.61947 0.4 . 55 12 12 THR CA C 61.75605 0.4 . 56 12 12 THR CB C 69.70812 0.4 . 57 12 12 THR N N 105.7924 0.2 . 58 13 13 VAL H H 8.00764 0.04 . 59 13 13 VAL CA C 61.75605 0.4 . 60 13 13 VAL CB C 69.70812 0.4 . 61 13 13 VAL N N 123.99781 0.2 . 62 14 14 PRO C C 175.05358 0.4 . 63 14 14 PRO CA C 62.16887 0.4 . 64 14 14 PRO CB C 32.76865 0.4 . 65 15 15 SER H H 7.16548 0.04 . 66 15 15 SER C C 173.23035 0.4 . 67 15 15 SER CA C 58.987295 0.4 . 68 15 15 SER CB C 63.958155 0.4 . 69 15 15 SER N N 110.47017 0.2 . 70 16 16 ILE H H 8.70503 0.04 . 71 16 16 ILE C C 177.1801 0.4 . 72 16 16 ILE CA C 60.000875 0.4 . 73 16 16 ILE CB C 42.55371 0.4 . 74 16 16 ILE N N 118.78035 0.2 . 75 17 17 ARG H H 8.89077 0.04 . 76 17 17 ARG C C 173.96228 0.4 . 77 17 17 ARG CA C 53.67802 0.4 . 78 17 17 ARG CB C 34.58157 0.4 . 79 17 17 ARG N N 127.95593 0.2 . 80 18 18 VAL H H 8.69118 0.04 . 81 18 18 VAL C C 175.95406 0.4 . 82 18 18 VAL CA C 60.98859 0.4 . 83 18 18 VAL CB C 34.46558 0.4 . 84 18 18 VAL N N 120.93786 0.2 . 85 19 19 TYR H H 9.69714 0.04 . 86 19 19 TYR C C 174.89234 0.4 . 87 19 19 TYR CA C 57.01636 0.4 . 88 19 19 TYR CB C 41.094215 0.4 . 89 19 19 TYR N N 132.31847 0.2 . 90 20 20 THR H H 8.75324 0.04 . 91 20 20 THR C C 172.86597 0.4 . 92 20 20 THR CA C 61.64608 0.4 . 93 20 20 THR CB C 71.00985 0.4 . 94 20 20 THR N N 117.59535 0.2 . 95 21 21 ALA H H 9.52123 0.04 . 96 21 21 ALA C C 176.15039 0.4 . 97 21 21 ALA CA C 50.845015 0.4 . 98 21 21 ALA CB C 19.47911 0.4 . 99 21 21 ALA N N 131.62088 0.2 . 100 22 22 ASN H H 8.99301 0.04 . 101 22 22 ASN HD21 H 6.53707 0.04 . 102 22 22 ASN HD22 H 7.50014 0.04 . 103 22 22 ASN C C 175.27579 0.4 . 104 22 22 ASN CA C 52.503415 0.4 . 105 22 22 ASN CB C 41.160865 0.4 . 106 22 22 ASN N N 121.94288 0.2 . 107 22 22 ASN ND2 N 109.86268 0.2 . 108 23 23 ASN H H 7.5243 0.04 . 109 23 23 ASN HD21 H 6.76163 0.04 . 110 23 23 ASN HD22 H 7.4967 0.04 . 111 23 23 ASN C C 175.25839 0.4 . 112 23 23 ASN CA C 54.24052 0.4 . 113 23 23 ASN CB C 37.336195 0.4 . 114 23 23 ASN N N 112.28641 0.2 . 115 23 23 ASN ND2 N 112.19663 0.2 . 116 24 24 GLY H H 8.88553 0.04 . 117 24 24 GLY C C 175.39452 0.4 . 118 24 24 GLY CA C 45.782805 0.4 . 119 24 24 GLY N N 104.03495 0.2 . 120 25 25 LYS H H 7.80809 0.04 . 121 25 25 LYS C C 174.09709 0.4 . 122 25 25 LYS CA C 55.10382 0.4 . 123 25 25 LYS CB C 35.79822 0.4 . 124 25 25 LYS N N 122.62827 0.2 . 125 26 26 ILE H H 8.92193 0.04 . 126 26 26 ILE C C 175.45278 0.4 . 127 26 26 ILE CA C 59.373745 0.4 . 128 26 26 ILE CB C 39.34404 0.4 . 129 26 26 ILE N N 123.66903 0.2 . 130 27 27 THR H H 8.29152 0.04 . 131 27 27 THR C C 173.01158 0.4 . 132 27 27 THR CA C 60.085025 0.4 . 133 27 27 THR CB C 71.771925 0.4 . 134 27 27 THR N N 115.21494 0.2 . 135 28 28 GLU H H 8.87064 0.04 . 136 28 28 GLU C C 175.48998 0.4 . 137 28 28 GLU CA C 55.020095 0.4 . 138 28 28 GLU CB C 37.32328 0.4 . 139 28 28 GLU N N 123.63824 0.2 . 140 29 29 ARG H H 8.89321 0.04 . 141 29 29 ARG C C 175.40433 0.4 . 142 29 29 ARG CA C 53.029005 0.4 . 143 29 29 ARG CB C 33.642405 0.4 . 144 29 29 ARG N N 127.48335 0.2 . 145 30 30 CYS H H 9.17531 0.04 . 146 30 30 CYS C C 171.285 0.4 . 147 30 30 CYS CA C 56.255715 0.4 . 148 30 30 CYS CB C 30.50789 0.4 . 149 30 30 CYS N N 119.07624 0.2 . 150 31 31 TRP H H 8.144 0.04 . 151 31 31 TRP HE1 H 10.4187 0.04 . 152 31 31 TRP C C 174.98199 0.4 . 153 31 31 TRP CA C 56.46443 0.4 . 154 31 31 TRP CB C 30.0955 0.4 . 155 31 31 TRP N N 121.74 0.2 . 156 31 31 TRP NE1 N 129.75275 0.2 . 157 32 32 ASP H H 8.75431 0.04 . 158 32 32 ASP CA C 52.93781 0.4 . 159 32 32 ASP CB C 42.86682 0.4 . 160 32 32 ASP N N 126.63744 0.2 . 161 33 33 GLY C C 174.1129 0.4 . 162 33 33 GLY CA C 45.57912 0.4 . 163 34 34 LYS H H 7.45502 0.04 . 164 34 34 LYS CA C 54.7918 0.4 . 165 34 34 LYS CB C 33.16268 0.4 . 166 34 34 LYS N N 119.54913 0.2 . 167 35 35 GLY C C 173.78033 0.4 . 168 35 35 GLY CA C 44.20916 0.4 . 169 36 36 TRP H H 8.93802 0.04 . 170 36 36 TRP HE1 H 10.85761 0.04 . 171 36 36 TRP C C 177.34747 0.4 . 172 36 36 TRP CA C 57.81379 0.4 . 173 36 36 TRP CB C 30.16924 0.4 . 174 36 36 TRP N N 122.94988 0.2 . 175 36 36 TRP NE1 N 131.60512 0.2 . 176 37 37 TYR H H 9.39434 0.04 . 177 37 37 TYR C C 174.29793 0.4 . 178 37 37 TYR CA C 56.18271 0.4 . 179 37 37 TYR CB C 40.833595 0.4 . 180 37 37 TYR N N 119.50112 0.2 . 181 38 38 THR H H 9.30314 0.04 . 182 38 38 THR C C 175.00779 0.4 . 183 38 38 THR CA C 63.99144 0.4 . 184 38 38 THR CB C 69.320415 0.4 . 185 38 38 THR N N 121.46161 0.2 . 186 39 39 GLY H H 8.72185 0.04 . 187 39 39 GLY C C 174.09039 0.4 . 188 39 39 GLY CA C 44.458725 0.4 . 189 39 39 GLY N N 116.31772 0.2 . 190 40 40 ALA H H 8.18332 0.04 . 191 40 40 ALA C C 178.30028 0.4 . 192 40 40 ALA CA C 53.088095 0.4 . 193 40 40 ALA CB C 19.459705 0.4 . 194 40 40 ALA N N 121.19318 0.2 . 195 41 41 PHE H H 7.74267 0.04 . 196 41 41 PHE C C 175.14781 0.4 . 197 41 41 PHE CA C 60.355945 0.4 . 198 41 41 PHE CB C 39.147675 0.4 . 199 41 41 PHE N N 118.73122 0.2 . 200 42 42 ASN H H 7.65217 0.04 . 201 42 42 ASN HD21 H 6.49567 0.04 . 202 42 42 ASN HD22 H 7.25371 0.04 . 203 42 42 ASN C C 173.53277 0.4 . 204 42 42 ASN CA C 52.775655 0.4 . 205 42 42 ASN CB C 39.32475 0.4 . 206 42 42 ASN N N 128.14641 0.2 . 207 42 42 ASN ND2 N 110.612775 0.2 . 208 43 43 GLU H H 6.92685 0.04 . 209 43 43 GLU CA C 52.19237 0.4 . 210 43 43 GLU CB C 30.30702 0.4 . 211 43 43 GLU N N 120.60167 0.2 . 212 44 44 PRO C C 176.54205 0.4 . 213 44 44 PRO CA C 62.39254 0.4 . 214 44 44 PRO CB C 32.88305 0.4 . 215 45 45 GLY H H 7.71182 0.04 . 216 45 45 GLY C C 170.1356 0.4 . 217 45 45 GLY CA C 46.33894 0.4 . 218 45 45 GLY N N 107.6749 0.2 . 219 46 46 ASP H H 8.55932 0.04 . 220 46 46 ASP C C 175.75894 0.4 . 221 46 46 ASP CA C 54.44907 0.4 . 222 46 46 ASP CB C 43.763355 0.4 . 223 46 46 ASP N N 117.93494 0.2 . 224 47 47 ASN H H 7.90934 0.04 . 225 47 47 ASN HD21 H 7.79015 0.04 . 226 47 47 ASN HD22 H 8.04709 0.04 . 227 47 47 ASN C C 172.7729 0.4 . 228 47 47 ASN CA C 52.63333 0.4 . 229 47 47 ASN CB C 44.545085 0.4 . 230 47 47 ASN N N 116.73383 0.2 . 231 47 47 ASN ND2 N 114.86768 0.2 . 232 48 48 VAL H H 9.93713 0.04 . 233 48 48 VAL C C 172.84277 0.4 . 234 48 48 VAL CA C 59.14859 0.4 . 235 48 48 VAL CB C 36.556655 0.4 . 236 48 48 VAL N N 125.15516 0.2 . 237 49 49 SER H H 8.40302 0.04 . 238 49 49 SER C C 172.10268 0.4 . 239 49 49 SER CA C 58.55983 0.4 . 240 49 49 SER CB C 67.252675 0.4 . 241 49 49 SER N N 121.45872 0.2 . 242 50 50 VAL H H 8.5728 0.04 . 243 50 50 VAL C C 172.65365 0.4 . 244 50 50 VAL CA C 59.070565 0.4 . 245 50 50 VAL CB C 35.51406 0.4 . 246 50 50 VAL N N 116.00153 0.2 . 247 51 51 THR H H 8.95219 0.04 . 248 51 51 THR C C 170.1477 0.4 . 249 51 51 THR CA C 61.049555 0.4 . 250 51 51 THR CB C 69.880405 0.4 . 251 51 51 THR N N 118.68472 0.2 . 252 52 52 SER H H 8.31024 0.04 . 253 52 52 SER C C 172.18961 0.4 . 254 52 52 SER CA C 57.74282 0.4 . 255 52 52 SER CB C 67.370825 0.4 . 256 52 52 SER N N 118.62918 0.2 . 257 53 53 TRP H H 8.63983 0.04 . 258 53 53 TRP HE1 H 9.5688 0.04 . 259 53 53 TRP C C 172.22199 0.4 . 260 53 53 TRP CA C 57.82644 0.4 . 261 53 53 TRP CB C 31.66162 0.4 . 262 53 53 TRP N N 118.47551 0.2 . 263 53 53 TRP NE1 N 128.32304 0.2 . 264 54 54 LEU H H 8.54492 0.04 . 265 54 54 LEU C C 178.31756 0.4 . 266 54 54 LEU CA C 53.598995 0.4 . 267 54 54 LEU CB C 45.487105 0.4 . 268 54 54 LEU N N 121.91389 0.2 . 269 55 55 VAL H H 8.6766 0.04 . 270 55 55 VAL C C 177.31452 0.4 . 271 55 55 VAL CA C 62.39919 0.4 . 272 55 55 VAL CB C 32.53461 0.4 . 273 55 55 VAL N N 123.03878 0.2 . 274 56 56 GLY H H 9.19607 0.04 . 275 56 56 GLY C C 174.47622 0.4 . 276 56 56 GLY CA C 47.35434 0.4 . 277 56 56 GLY N N 119.22514 0.2 . 278 57 57 SER H H 8.93218 0.04 . 279 57 57 SER C C 173.54261 0.4 . 280 57 57 SER CA C 58.138955 0.4 . 281 57 57 SER CB C 64.060375 0.4 . 282 57 57 SER N N 122.1556 0.2 . 283 58 58 ALA H H 8.1635 0.04 . 284 58 58 ALA C C 175.09268 0.4 . 285 58 58 ALA CA C 51.810465 0.4 . 286 58 58 ALA CB C 20.11632 0.4 . 287 58 58 ALA N N 127.13456 0.2 . 288 59 59 ILE H H 7.58907 0.04 . 289 59 59 ILE C C 172.44122 0.4 . 290 59 59 ILE CA C 56.72996 0.4 . 291 59 59 ILE CB C 39.99041 0.4 . 292 59 59 ILE N N 123.87834 0.2 . 293 60 60 HIS H H 7.61918 0.04 . 294 60 60 HIS C C 172.73572 0.4 . 295 60 60 HIS CA C 53.314305 0.4 . 296 60 60 HIS CB C 29.894355 0.4 . 297 60 60 HIS N N 123.00765 0.2 . 298 61 61 ILE H H 8.59154 0.04 . 299 61 61 ILE C C 176.60698 0.4 . 300 61 61 ILE CA C 60.415675 0.4 . 301 61 61 ILE CB C 41.711145 0.4 . 302 61 61 ILE N N 119.12102 0.2 . 303 62 62 ARG H H 9.06312 0.04 . 304 62 62 ARG C C 173.04255 0.4 . 305 62 62 ARG CA C 53.267715 0.4 . 306 62 62 ARG CB C 33.1652 0.4 . 307 62 62 ARG N N 128.67177 0.2 . 308 63 63 VAL H H 8.936 0.04 . 309 63 63 VAL C C 174.14729 0.4 . 310 63 63 VAL CA C 60.29154 0.4 . 311 63 63 VAL CB C 34.26301 0.4 . 312 63 63 VAL N N 123.42 0.2 . 313 64 64 TYR H H 8.67469 0.04 . 314 64 64 TYR C C 175.30412 0.4 . 315 64 64 TYR CA C 57.98209 0.4 . 316 64 64 TYR CB C 36.949345 0.4 . 317 64 64 TYR N N 125.23397 0.2 . 318 65 65 ALA H H 9.31881 0.04 . 319 65 65 ALA C C 176.76238 0.4 . 320 65 65 ALA CA C 50.55698 0.4 . 321 65 65 ALA CB C 22.440925 0.4 . 322 65 65 ALA N N 132.16027 0.2 . 323 66 66 SER H H 8.97016 0.04 . 324 66 66 SER C C 173.3103 0.4 . 325 66 66 SER CA C 58.203045 0.4 . 326 66 66 SER CB C 65.25383 0.4 . 327 66 66 SER N N 118.85483 0.2 . 328 67 67 THR H H 8.5679 0.04 . 329 67 67 THR C C 174.61584 0.4 . 330 67 67 THR CA C 62.08913 0.4 . 331 67 67 THR CB C 71.04575 0.4 . 332 67 67 THR N N 121.58593 0.2 . 333 68 68 GLY H H 9.4363 0.04 . 334 68 68 GLY C C 174.91811 0.4 . 335 68 68 GLY CA C 47.281765 0.4 . 336 68 68 GLY N N 118.13924 0.2 . 337 69 69 THR H H 8.57941 0.04 . 338 69 69 THR C C 174.57221 0.4 . 339 69 69 THR CA C 61.170945 0.4 . 340 69 69 THR CB C 68.554885 0.4 . 341 69 69 THR N N 115.45448 0.2 . 342 70 70 THR H H 8.36394 0.04 . 343 70 70 THR C C 173.79646 0.4 . 344 70 70 THR CA C 62.44647 0.4 . 345 70 70 THR CB C 70.50002 0.4 . 346 70 70 THR N N 119.33971 0.2 . 347 71 71 THR H H 8.80194 0.04 . 348 71 71 THR C C 172.79996 0.4 . 349 71 71 THR CA C 61.7125 0.4 . 350 71 71 THR CB C 75.6513 0.4 . 351 71 71 THR N N 126.10748 0.2 . 352 72 72 THR H H 9.52432 0.04 . 353 72 72 THR C C 171.36011 0.4 . 354 72 72 THR CA C 62.0103 0.4 . 355 72 72 THR CB C 70.9684 0.4 . 356 72 72 THR N N 125.21222 0.2 . 357 73 73 GLU H H 8.62172 0.04 . 358 73 73 GLU C C 173.40771 0.4 . 359 73 73 GLU CA C 54.009455 0.4 . 360 73 73 GLU CB C 34.713895 0.4 . 361 73 73 GLU N N 129.04866 0.2 . 362 74 74 TRP H H 9.56157 0.04 . 363 74 74 TRP HE1 H 10.49541 0.04 . 364 74 74 TRP C C 176.1729 0.4 . 365 74 74 TRP CA C 55.62365 0.4 . 366 74 74 TRP CB C 33.245415 0.4 . 367 74 74 TRP N N 129.44003 0.2 . 368 74 74 TRP NE1 N 128.11216 0.2 . 369 75 75 CYS H H 10.06316 0.04 . 370 75 75 CYS C C 173.47041 0.4 . 371 75 75 CYS CA C 57.11849 0.4 . 372 75 75 CYS CB C 29.749135 0.4 . 373 75 75 CYS N N 120.56655 0.2 . 374 76 76 TRP H H 8.67753 0.04 . 375 76 76 TRP HE1 H 10.20786 0.04 . 376 76 76 TRP C C 175.61485 0.4 . 377 76 76 TRP CA C 57.14697 0.4 . 378 76 76 TRP CB C 28.69406 0.4 . 379 76 76 TRP N N 124.25037 0.2 . 380 76 76 TRP NE1 N 128.82653 0.2 . 381 77 77 ASP H H 8.22253 0.04 . 382 77 77 ASP CA C 52.38515 0.4 . 383 77 77 ASP CB C 42.84285 0.4 . 384 77 77 ASP N N 126.35084 0.2 . 385 78 78 GLY C C 173.92687 0.4 . 386 78 78 GLY CA C 45.63208 0.4 . 387 79 79 ASN H H 7.83136 0.04 . 388 79 79 ASN HD21 H 6.69096 0.04 . 389 79 79 ASN HD22 H 7.35692 0.04 . 390 79 79 ASN CA C 52.62105 0.4 . 391 79 79 ASN CB C 39.4783 0.4 . 392 79 79 ASN N N 118.29169 0.2 . 393 79 79 ASN ND2 N 112.363455 0.2 . 394 80 80 GLY C C 172.75068 0.4 . 395 80 80 GLY CA C 44.20571 0.4 . 396 81 81 TRP H H 8.81393 0.04 . 397 81 81 TRP HE1 H 11.14696 0.04 . 398 81 81 TRP C C 178.14447 0.4 . 399 81 81 TRP CA C 57.416245 0.4 . 400 81 81 TRP CB C 30.331255 0.4 . 401 81 81 TRP N N 121.55123 0.2 . 402 81 81 TRP NE1 N 131.37543 0.2 . 403 82 82 THR H H 9.73147 0.04 . 404 82 82 THR C C 173.42061 0.4 . 405 82 82 THR CA C 60.135705 0.4 . 406 82 82 THR CB C 72.013185 0.4 . 407 82 82 THR N N 116.62065 0.2 . 408 83 83 LYS H H 8.82392 0.04 . 409 83 83 LYS C C 178.28496 0.4 . 410 83 83 LYS CA C 57.324765 0.4 . 411 83 83 LYS CB C 32.620925 0.4 . 412 83 83 LYS N N 125.51522 0.2 . 413 84 84 GLY H H 9.14673 0.04 . 414 84 84 GLY C C 174.26517 0.4 . 415 84 84 GLY CA C 44.24974 0.4 . 416 84 84 GLY N N 115.31324 0.2 . 417 85 85 ALA H H 7.87542 0.04 . 418 85 85 ALA C C 176.83481 0.4 . 419 85 85 ALA CA C 52.049625 0.4 . 420 85 85 ALA CB C 19.27005 0.4 . 421 85 85 ALA N N 120.9483 0.2 . 422 86 86 TYR H H 7.47091 0.04 . 423 86 86 TYR C C 175.03643 0.4 . 424 86 86 TYR CA C 61.432235 0.4 . 425 86 86 TYR CB C 40.013685 0.4 . 426 86 86 TYR N N 119.778 0.2 . 427 87 87 THR H H 5.45135 0.04 . 428 87 87 THR C C 172.90298 0.4 . 429 87 87 THR CA C 58.746175 0.4 . 430 87 87 THR CB C 72.26749 0.4 . 431 87 87 THR N N 115.441 0.2 . 432 88 88 ALA H H 8.39107 0.04 . 433 88 88 ALA C C 176.58396 0.4 . 434 88 88 ALA CA C 52.91642 0.4 . 435 88 88 ALA CB C 20.57767 0.4 . 436 88 88 ALA N N 124.15509 0.2 . 437 89 89 THR H H 7.65592 0.04 . 438 89 89 THR C C 173.02809 0.4 . 439 89 89 THR CA C 60.743995 0.4 . 440 89 89 THR CB C 70.56334 0.4 . 441 89 89 THR N N 109.09283 0.2 . 442 90 90 ASN H H 8.08988 0.04 . 443 90 90 ASN HD21 H 6.9092 0.04 . 444 90 90 ASN HD22 H 7.5271 0.04 . 445 90 90 ASN CA C 55.269 0.4 . 446 90 90 ASN CB C 39.99288 0.4 . 447 90 90 ASN N N 125.20243 0.2 . 448 90 90 ASN ND2 N 112.92987 0.2 . stop_ save_