data_12019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR C-13 and N-15 chemical shifts of the chitin binding domain of chitinase A1 from Bacillus circulans WL-12 ; _BMRB_accession_number 12019 _BMRB_flat_file_name bmr12019.str _Entry_type original _Submission_date 2018-04-12 _Accession_date 2018-04-19 _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 Akutsu Hideo . . 2 Tanaka Hiroki . . 3 Fujiwara Toshimichi . . 4 Ikegami Takahisa . . 5 Watanabe Takeshi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 225 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 4588 'proton and nitrogen chemical shift of the chitin-binding domain of chitinase A1' 4742 'proton and nitrogen chemical shift of the chitin-binding domain of chitinase A1' stop_ _Original_release_date 2018-04-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel chitin-binding mode of the chitin-binding domain of chitinase A1 from Bacillus circulans WL-12 revealed by solid-state NMR. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30125342 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tanaka Hiroki . . 2 Akutsu Hideo . . 3 Yabuta Izumi . . 4 Hara Masashi . . 5 Sugimoto Hayuki . . 6 Ikegami Takahisa . . 7 Watanabe Takeshi . . 8 Fujiwara Toshimichi . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 592 _Journal_issue 18 _Journal_ISSN 0014-5793 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3173 _Page_last 3182 _Year 2018 _Details . loop_ _Keyword 'carbohydrate-binding protein' 'chitin recognition' chitinase 'insoluble chitin' 'solid-state NMR' 'tryptophan-sugar stacking' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'chitin-binding domain of chitinase A1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chitin-binding domain of chitinase A1' $ChBDA1 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_ChBDA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ChBDA1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'binding to insoluble chitin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; XAWQVNTAYTAGQLVTYNGK TYKCLQPHTSLAGWEPSNVP ALWQLQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 654 FMT 2 655 ALA 3 656 TRP 4 657 GLN 5 658 VAL 6 659 ASN 7 660 THR 8 661 ALA 9 662 TYR 10 663 THR 11 664 ALA 12 665 GLY 13 666 GLN 14 667 LEU 15 668 VAL 16 669 THR 17 670 TYR 18 671 ASN 19 672 GLY 20 673 LYS 21 674 THR 22 675 TYR 23 676 LYS 24 677 CYS 25 678 LEU 26 679 GLN 27 680 PRO 28 681 HIS 29 682 THR 30 683 SER 31 684 LEU 32 685 ALA 33 686 GLY 34 687 TRP 35 688 GLU 36 689 PRO 37 690 SER 38 691 ASN 39 692 VAL 40 693 PRO 41 694 ALA 42 695 LEU 43 696 TRP 44 697 GLN 45 698 LEU 46 699 GLN 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 _Strain $ChBDA1 'Bacillus circulans' 1397 Bacteria . Bacillus circulans WL12 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 $ChBDA1 'recombinant technology' . Escherichia coli BL21(DE3) pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details microcrystal loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ChBDA1 17 mg '[U-99% 13C; U-99% 15N]' TrisHcl 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inifinity plus' _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inifinity plus' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_RFDR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D RFDR' _Sample_label $sample_1 save_ save_2D_DARR_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_2D_INADEQUATE_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D INADEQUATE' _Sample_label $sample_1 save_ save_2D_NCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACB' _Sample_label $sample_1 save_ save_3D_NCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCA' _Sample_label $sample_1 save_ save_3D_NCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details microcrystal loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 8 . pH pressure 1 . atm temperature 253 . 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 N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D RFDR' '2D DARR' '2D INADEQUATE' '2D NCACB' '3D NCOCA' '3D NCACO' 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 'chitin-binding domain of chitinase A1' _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 1 654 1 FMT C C 174 1.3 1 2 654 1 FMT CA C 52.7 1.3 1 3 654 1 FMT CB C 35.8 1.3 1 4 654 1 FMT CN C 163.9 1.3 1 5 654 1 FMT N N 131.6 2 1 6 655 2 ALA C C 179.8 1.8 1 7 655 2 ALA CA C 51.8 1 1 8 655 2 ALA CB C 19.5 1 1 9 655 2 ALA N N 124.6 2 1 10 656 3 TRP C C 175 0.5 1 11 656 3 TRP CA C 59.5 0.5 1 12 656 3 TRP CB C 29.6 0.5 1 13 656 3 TRP CD1 C 125.8 0.5 1 14 656 3 TRP CD2 C 130.7 0.5 1 15 656 3 TRP CE2 C 138.4 0.5 1 16 656 3 TRP CE3 C 120.9 0.5 1 17 656 3 TRP CG C 110.4 0.5 1 18 656 3 TRP CH2 C 124.4 0.5 1 19 656 3 TRP CZ2 C 113.9 0.5 1 20 656 3 TRP CZ3 C 119.8 0.5 1 21 656 3 TRP N N 124.7 2 1 22 657 4 GLN C C 173.9 0.5 1 23 657 4 GLN CA C 53.2 0.5 1 24 657 4 GLN CB C 33.3 0.5 1 25 657 4 GLN CD C 181.2 0.5 1 26 657 4 GLN CG C 33.8 0.5 1 27 657 4 GLN N N 124.5 2 1 28 658 5 VAL C C 175 0.5 1 29 658 5 VAL CA C 61.9 0.5 1 30 658 5 VAL CB C 34.4 0.5 1 31 658 5 VAL CG1 C 21.6 0.5 1 32 658 5 VAL CG2 C 19.9 0.5 1 33 658 5 VAL N N 115.2 2 1 34 659 6 ASN C C 174.3 0.5 1 35 659 6 ASN CA C 52.7 0.5 1 36 659 6 ASN CB C 35.4 0.5 1 37 659 6 ASN CG C 178.4 0.5 1 38 659 6 ASN N N 122.9 2 1 39 659 6 ASN ND2 N 112.5 2 1 40 660 7 THR C C 171.9 0.5 1 41 660 7 THR CA C 61.7 0.5 1 42 660 7 THR CB C 71.3 0.5 1 43 660 7 THR CG2 C 19.4 0.5 1 44 660 7 THR N N 113.5 2 1 45 661 8 ALA C C 175.3 0.5 1 46 661 8 ALA CA C 51.7 0.5 1 47 661 8 ALA CB C 18.5 0.5 1 48 661 8 ALA N N 130.1 2 1 49 662 9 TYR C C 177 0.5 1 50 662 9 TYR CA C 58.8 0.5 1 51 662 9 TYR CB C 43.8 0.5 1 52 662 9 TYR CD1 C 133.5 0.5 3 53 662 9 TYR CE1 C 118.4 0.5 3 54 662 9 TYR CG C 130.8 0.5 1 55 662 9 TYR CZ C 158.1 0.5 1 56 662 9 TYR N N 124 2 1 57 663 10 THR C C 174.7 0.5 1 58 663 10 THR CA C 59.5 0.5 1 59 663 10 THR CB C 70.5 0.5 1 60 663 10 THR CG2 C 22.2 0.5 1 61 663 10 THR N N 113.2 2 1 62 664 11 ALA C C 177.2 0.5 1 63 664 11 ALA CA C 53.5 0.5 1 64 664 11 ALA CB C 18.8 0.5 1 65 664 11 ALA N N 122.1 2 1 66 665 12 GLY C C 174.1 0.5 1 67 665 12 GLY CA C 44.9 0.5 1 68 665 12 GLY N N 108.9 2 1 69 666 13 GLN C C 175.2 0.5 1 70 666 13 GLN CA C 58.8 0.5 1 71 666 13 GLN CB C 31.3 0.5 1 72 666 13 GLN CD C 181.1 0.5 1 73 666 13 GLN CG C 36.9 0.5 1 74 666 13 GLN N N 116.9 2 1 75 667 14 LEU C C 177.7 0.5 1 76 667 14 LEU CA C 53.7 0.5 1 77 667 14 LEU CB C 46.4 0.5 1 78 667 14 LEU CD1 C 24.3 0.5 2 79 667 14 LEU CD2 C 21.9 0.5 2 80 667 14 LEU CG C 27.1 0.5 1 81 667 14 LEU N N 125 2 1 82 668 15 VAL C C 175.6 0.5 1 83 668 15 VAL CA C 58.4 0.5 1 84 668 15 VAL CB C 37.3 0.5 1 85 668 15 VAL CG1 C 23.7 0.5 2 86 668 15 VAL CG2 C 20.1 0.5 2 87 668 15 VAL N N 114.95 2 1 88 669 16 THR C C 175 0.5 1 89 669 16 THR CA C 59.5 0.5 1 90 669 16 THR CB C 70.5 0.5 1 91 669 16 THR CG2 C 24.1 0.5 1 92 669 16 THR N N 111.4 2 1 93 670 17 TYR C C 176.4 0.5 1 94 670 17 TYR CA C 60.1 0.5 1 95 670 17 TYR CB C 41.7 0.5 1 96 670 17 TYR CD1 C 132.7 0.5 3 97 670 17 TYR CE1 C 118.4 0.5 3 98 670 17 TYR CG C 128.2 0.5 1 99 670 17 TYR CZ C 158.1 0.5 1 100 670 17 TYR N N 121.2 2 1 101 671 18 ASN C C 174.1 0.5 1 102 671 18 ASN CA C 53.2 0.5 1 103 671 18 ASN CB C 38.7 0.5 1 104 671 18 ASN CG C 177.2 0.5 1 105 671 18 ASN N N 129.3 2 1 106 671 18 ASN ND2 N 111.1 2 1 107 672 19 GLY C C 172.9 0.5 1 108 672 19 GLY CA C 45.9 0.5 1 109 672 19 GLY N N 102.9 2 1 110 673 20 LYS C C 174.6 0.5 1 111 673 20 LYS CA C 54.1 0.5 1 112 673 20 LYS CB C 36 0.5 1 113 673 20 LYS CD C 28.7 0.5 1 114 673 20 LYS CE C 43 0.5 1 115 673 20 LYS CG C 25.7 0.5 1 116 673 20 LYS N N 119.1 2 1 117 674 21 THR C C 172.6 0.5 1 118 674 21 THR CA C 61.5 0.5 1 119 674 21 THR CB C 70.1 0.5 1 120 674 21 THR CG2 C 21.8 0.5 1 121 674 21 THR N N 120.4 2 1 122 675 22 TYR C C 173.4 0.5 1 123 675 22 TYR CA C 56.5 0.5 1 124 675 22 TYR CB C 45.4 0.5 1 125 675 22 TYR CD1 C 132.9 0.5 3 126 675 22 TYR CE1 C 118.4 0.5 3 127 675 22 TYR CG C 130.1 0.5 1 128 675 22 TYR CZ C 158.1 0.5 1 129 675 22 TYR N N 121.8 2 1 130 676 23 LYS C C 176.3 0.5 1 131 676 23 LYS CA C 54.7 0.5 1 132 676 23 LYS CB C 39 0.5 1 133 676 23 LYS CD C 30.9 0.5 1 134 676 23 LYS CE C 42.9 0.5 1 135 676 23 LYS CG C 25.5 0.5 1 136 676 23 LYS N N 121.9 2 1 137 676 23 LYS NZ N 31.7 2 1 138 677 24 CYS C C 176.6 0.5 1 139 677 24 CYS CA C 60.4 0.5 1 140 677 24 CYS CB C 26.8 0.5 2 141 677 24 CYS N N 129.8 2 1 142 678 25 LEU C C 177.3 0.5 1 143 678 25 LEU CA C 56 0.5 1 144 678 25 LEU CB C 44.1 0.5 1 145 678 25 LEU CD1 C 22.4 0.5 2 146 678 25 LEU CD2 C 25.4 0.5 2 147 678 25 LEU CG C 26.8 0.5 1 148 678 25 LEU N N 130.5 2 1 149 679 26 GLN C C 171.6 0.5 1 150 679 26 GLN CA C 52.1 0.5 1 151 679 26 GLN CB C 32.3 0.5 1 152 679 26 GLN CD C 178.9 0.5 1 153 679 26 GLN CG C 32.6 0.5 1 154 679 26 GLN N N 115.3 2 1 155 680 27 PRO C C 175.3 0.5 1 156 680 27 PRO CA C 62.2 0.5 1 157 680 27 PRO CB C 32.6 0.5 1 158 680 27 PRO CD C 50.6 0.5 1 159 680 27 PRO CG C 27.6 0.5 1 160 680 27 PRO N N 137.2 2 1 161 681 28 HIS C C 173.5 0.5 1 162 681 28 HIS CA C 56.5 0.5 1 163 681 28 HIS CB C 29.7 0.5 1 164 681 28 HIS CD2 C 129.7 0.5 1 165 681 28 HIS CE1 C 133.2 0.5 1 166 681 28 HIS CG C 127.9 0.5 1 167 681 28 HIS N N 116 2 1 168 682 29 THR C C 175.6 0.5 1 169 682 29 THR CA C 61.9 0.5 1 170 682 29 THR CB C 70.2 0.5 1 171 682 29 THR CG2 C 25.7 0.5 1 172 682 29 THR N N 113.6 2 1 173 683 30 SER C C 173.1 0.5 1 174 683 30 SER CA C 58.8 0.5 1 175 683 30 SER CB C 66.5 0.5 1 176 683 30 SER N N 125.3 2 1 177 684 31 LEU C C 176.1 0.5 1 178 684 31 LEU CA C 54.1 0.5 1 179 684 31 LEU CB C 46.4 0.5 1 180 684 31 LEU CD1 C 24.9 0.5 2 181 684 31 LEU CD2 C 24 0.5 2 182 684 31 LEU CG C 26.1 0.5 1 183 684 31 LEU N N 122.4 2 1 184 685 32 ALA C C 177.5 0.5 1 185 685 32 ALA CA C 54.5 0.5 1 186 685 32 ALA CB C 18.2 0.5 1 187 685 32 ALA N N 125.1 2 1 188 686 33 GLY C C 176.1 0.5 1 189 686 33 GLY CA C 46.7 0.5 2 190 686 33 GLY N N 113.4 2 2 191 687 34 TRP C C 176.3 0.5 1 192 687 34 TRP CA C 54.7 0.5 1 193 687 34 TRP CB C 28.4 0.5 1 194 687 34 TRP CD1 C 124 0.5 1 195 687 34 TRP CD2 C 130.7 0.5 1 196 687 34 TRP CE2 C 138.3 0.5 1 197 687 34 TRP CE3 C 119 0.5 1 198 687 34 TRP CG C 113.7 0.5 1 199 687 34 TRP CH2 C 123 0.5 1 200 687 34 TRP CZ2 C 113.9 0.5 1 201 687 34 TRP CZ3 C 120.6 0.5 1 202 687 34 TRP N N 122.5 2 1 203 688 35 GLU C C 175.8 0.5 1 204 688 35 GLU CA C 55 0.5 1 205 688 35 GLU CB C 32.7 0.5 1 206 689 36 PRO C C 177 0.5 1 207 689 36 PRO CA C 65.3 0.5 1 208 689 36 PRO CB C 30.9 0.5 1 209 689 36 PRO CD C 46.9 0.5 1 210 689 36 PRO CG C 27.1 0.5 1 211 689 36 PRO N N 130.1 2 1 212 690 37 SER C C 176.5 0.5 1 213 690 37 SER CA C 59.3 0.5 1 214 690 37 SER CB C 62.5 0.5 1 215 690 37 SER N N 102.2 2 1 216 691 38 ASN C C 176 0.5 1 217 691 38 ASN CA C 53.3 0.5 1 218 691 38 ASN CB C 40.3 0.5 1 219 691 38 ASN CG C 176 0.5 1 220 691 38 ASN N N 119.9 2 1 221 691 38 ASN ND2 N 114.1 2 1 222 692 39 VAL C C 173.8 0.5 1 223 692 39 VAL CA C 57.4 0.5 1 224 692 39 VAL CB C 33.4 0.5 1 225 692 39 VAL CG1 C 23.3 0.5 1 226 692 39 VAL CG2 C 21.7 0.5 1 227 692 39 VAL N N 109.3 2 1 228 693 40 PRO C C 177 0.5 1 229 693 40 PRO CA C 64 0.5 1 230 693 40 PRO CB C 31.8 0.5 1 231 693 40 PRO CD C 50.4 0.5 1 232 693 40 PRO CG C 27.5 0.5 1 233 693 40 PRO N N 139.9 2 1 234 694 41 ALA C C 178.2 0.5 1 235 694 41 ALA CA C 53.2 0.5 1 236 694 41 ALA CB C 19 0.5 1 237 694 41 ALA N N 115.9 2 1 238 695 42 LEU C C 176.3 0.5 1 239 695 42 LEU CA C 55.3 0.5 1 240 695 42 LEU CB C 44.1 0.5 1 241 695 42 LEU CD1 C 22.8 0.5 2 242 695 42 LEU CD2 C 24.3 0.5 2 243 695 42 LEU CG C 26.5 0.5 1 244 695 42 LEU N N 113.4 2 1 245 696 43 TRP C C 174.3 0.5 1 246 696 43 TRP CA C 55.2 0.5 1 247 696 43 TRP CB C 34.5 0.5 1 248 696 43 TRP CD1 C 127.1 0.5 1 249 696 43 TRP CD2 C 130.6 0.5 1 250 696 43 TRP CE2 C 138.5 0.5 1 251 696 43 TRP CE3 C 119.6 0.5 1 252 696 43 TRP CG C 111.1 0.5 1 253 696 43 TRP CH2 C 125.8 0.5 1 254 696 43 TRP CZ2 C 113.8 0.5 1 255 696 43 TRP CZ3 C 119.8 0.5 1 256 696 43 TRP N N 118.7 2 1 257 697 44 GLN C C 176.7 3 1 258 697 44 GLN CA C 51.8 0.5 1 259 697 44 GLN CB C 32.5 0.5 1 260 697 44 GLN CD C 181.2 0.5 1 261 697 44 GLN CG C 33.8 0.5 1 262 697 44 GLN N N 122.8 7 1 263 698 45 LEU C C 175.9 0.5 1 264 698 45 LEU CA C 57.2 0.5 1 265 698 45 LEU CB C 43.8 0.5 1 266 698 45 LEU CD1 C 22.6 0.5 2 267 698 45 LEU CD2 C 24.5 0.5 2 268 698 45 LEU CG C 26.7 0.5 1 269 698 45 LEU N N 135.7 12 1 270 699 46 GLN CA C 54 0.5 1 271 699 46 GLN CB C 36.8 0.5 1 272 699 46 GLN CD C 181.1 0.5 1 273 699 46 GLN CG C 31.1 0.5 1 274 699 46 GLN N N 130.3 11 1 stop_ save_