data_11513 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift of carbohydrate binding module, C1, derived from GH8 chitosanase/glucanase from Paenibacillus fukuinensis D2 ; _BMRB_accession_number 11513 _BMRB_flat_file_name bmr11513.str _Entry_type original _Submission_date 2012-10-03 _Accession_date 2012-10-04 _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 Shinya Shoko . . 2 Kimoto Hisashi . . 3 Kusaoke Hideo . . 4 Ohnuma Takayuki . . 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" 343 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11514 'NMR chemical shift of carbohydrate binding module, C2, derived from GH8 chitosanase from Paenibacillus fukuinensis D2' stop_ _Original_release_date 2012-11-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chitosan-binding modules derived from Paenibacillus fukuinensis D1 : binding mode and specificity evaluated from NMR spectroscopy' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shinya Shoko . . 2 Kimoto Hisashi . . 3 Kusaoke Hideo . . 4 Ohnuma Takayuki . . 5 Fukamizo Tamo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference _Saveframe_category citation _Citation_full . _Citation_title 'Biochemical and genetic properties of Paenibacillus glycosyl hydrolase having chitosanase activity and discoidin domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11854270 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kimoto Hisashi . . 2 Kusaoke Hideo . . 3 Yamamoto Ikkyu . . 4 Fujii Yutaka . . 5 Onodera Takashi . . 6 Taketo Akira . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C1 domain' $C1_domain 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_C1_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C1_domain _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; NLALNKTATASSIEGAGFEA SRAFDGSSTTRWASAEGVDP QWIYVNLGSSQTVNRVKLNW EAAYASSYTIQVSNDSGTPT NWTTVYTTTTGDGGIDDITF TARTAKYVRVHGTVRGTPYG YSLWEFEVYG ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 LEU 3 ALA 4 LEU 5 ASN 6 LYS 7 THR 8 ALA 9 THR 10 ALA 11 SER 12 SER 13 ILE 14 GLU 15 GLY 16 ALA 17 GLY 18 PHE 19 GLU 20 ALA 21 SER 22 ARG 23 ALA 24 PHE 25 ASP 26 GLY 27 SER 28 SER 29 THR 30 THR 31 ARG 32 TRP 33 ALA 34 SER 35 ALA 36 GLU 37 GLY 38 VAL 39 ASP 40 PRO 41 GLN 42 TRP 43 ILE 44 TYR 45 VAL 46 ASN 47 LEU 48 GLY 49 SER 50 SER 51 GLN 52 THR 53 VAL 54 ASN 55 ARG 56 VAL 57 LYS 58 LEU 59 ASN 60 TRP 61 GLU 62 ALA 63 ALA 64 TYR 65 ALA 66 SER 67 SER 68 TYR 69 THR 70 ILE 71 GLN 72 VAL 73 SER 74 ASN 75 ASP 76 SER 77 GLY 78 THR 79 PRO 80 THR 81 ASN 82 TRP 83 THR 84 THR 85 VAL 86 TYR 87 THR 88 THR 89 THR 90 THR 91 GLY 92 ASP 93 GLY 94 GLY 95 ILE 96 ASP 97 ASP 98 ILE 99 THR 100 PHE 101 THR 102 ALA 103 ARG 104 THR 105 ALA 106 LYS 107 TYR 108 VAL 109 ARG 110 VAL 111 HIS 112 GLY 113 THR 114 VAL 115 ARG 116 GLY 117 THR 118 PRO 119 TYR 120 GLY 121 TYR 122 SER 123 LEU 124 TRP 125 GLU 126 PHE 127 GLU 128 VAL 129 TYR 130 GLY 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 $C1_domain 'Paenibacillus fukuinensis' 170835 Bacteria . Paenibacillus fukuinensis 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 $C1_domain 'recombinant technology' 'E. coli' Escherichia coli . 'pET Blue-1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_C1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C1_domain 0.2 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 50 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $C1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $C1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $C1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $C1 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $C1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH temperature 300 . 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCACO' stop_ loop_ _Sample_label $C1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C1 domain' _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 11 11 SER C C 175.167 0 1 2 11 11 SER CA C 60.08 0 1 3 12 12 SER H H 7.406 0.005 1 4 12 12 SER C C 172.192 0.01 1 5 12 12 SER CA C 58.183 0.091 1 6 12 12 SER CB C 65.056 0.007 1 7 12 12 SER N N 110.611 0.038 1 8 13 13 ILE H H 8.39 0.006 1 9 13 13 ILE C C 176.323 0.02 1 10 13 13 ILE CA C 59.089 0.03 1 11 13 13 ILE CB C 42.89 0.023 1 12 13 13 ILE N N 111.445 0.024 1 13 14 14 GLU H H 8.548 0.007 1 14 14 14 GLU C C 175.927 0.005 1 15 14 14 GLU CA C 57.927 0.04 1 16 14 14 GLU CB C 28.7 0.039 1 17 14 14 GLU N N 123.456 0.053 1 18 15 15 GLY H H 6.874 0.003 1 19 15 15 GLY C C 170.869 0.002 1 20 15 15 GLY CA C 43.376 0.014 1 21 15 15 GLY N N 99.991 0.032 1 22 16 16 ALA H H 8.444 0.003 1 23 16 16 ALA C C 178.457 0.002 1 24 16 16 ALA CA C 53.341 0.009 1 25 16 16 ALA CB C 17.934 0.039 1 26 16 16 ALA N N 122.583 0.037 1 27 17 17 GLY H H 9.36 0.004 1 28 17 17 GLY C C 173.461 0.012 1 29 17 17 GLY CA C 44.861 0.054 1 30 17 17 GLY N N 112.979 0.048 1 31 18 18 PHE H H 7.556 0.004 1 32 18 18 PHE C C 175.165 0.004 1 33 18 18 PHE CA C 56.599 0.081 1 34 18 18 PHE CB C 39.71 0.064 1 35 18 18 PHE N N 118.943 0.046 1 36 19 19 GLU H H 8.667 0.004 1 37 19 19 GLU C C 176.976 0.005 1 38 19 19 GLU CA C 59.221 0.037 1 39 19 19 GLU CB C 29.301 0.022 1 40 19 19 GLU N N 115.689 0.03 1 41 20 20 ALA H H 8.715 0.004 1 42 20 20 ALA C C 178.687 0.007 1 43 20 20 ALA CA C 55.111 0.042 1 44 20 20 ALA CB C 18.135 0.004 1 45 20 20 ALA N N 123.141 0.036 1 46 21 21 SER H H 8.04 0.003 1 47 21 21 SER C C 176.973 0 1 48 21 21 SER CA C 60.475 0.017 1 49 21 21 SER CB C 62.22 0.008 1 50 21 21 SER N N 108.76 0.032 1 51 22 22 ARG H H 8.066 0.003 1 52 22 22 ARG C C 177.917 0.006 1 53 22 22 ARG CA C 56.443 0.059 1 54 22 22 ARG CB C 29.197 0.022 1 55 22 22 ARG N N 119.939 0.026 1 56 23 23 ALA H H 8.033 0.003 1 57 23 23 ALA C C 173.486 0.01 1 58 23 23 ALA CA C 52.138 0.01 1 59 23 23 ALA CB C 17.683 0.034 1 60 23 23 ALA N N 124.771 0.05 1 61 24 24 PHE H H 7.29 0.003 1 62 24 24 PHE C C 175.717 0.007 1 63 24 24 PHE CA C 56.076 0.053 1 64 24 24 PHE CB C 39.807 0.014 1 65 24 24 PHE N N 116.014 0.013 1 66 25 25 ASP H H 8.32 0.003 1 67 25 25 ASP C C 177.798 0.003 1 68 25 25 ASP CA C 52.189 0.04 1 69 25 25 ASP CB C 40.919 0 1 70 25 25 ASP N N 117.875 0.031 1 71 26 26 GLY H H 9.402 0.003 1 72 26 26 GLY C C 173.53 0.021 1 73 26 26 GLY CA C 45.663 0.024 1 74 26 26 GLY N N 113.362 0.06 1 75 27 27 SER H H 7.809 0.004 1 76 27 27 SER C C 177.827 0.004 1 77 27 27 SER CA C 55.242 0.019 1 78 27 27 SER CB C 62.88 0.088 1 79 27 27 SER N N 111.862 0.061 1 80 28 28 SER H H 9.833 0.003 1 81 28 28 SER C C 170.872 0 1 82 28 28 SER CA C 59.816 0.059 1 83 28 28 SER CB C 62.188 0.033 1 84 28 28 SER N N 130.117 0.03 1 85 29 29 THR H H 8.152 0.003 1 86 29 29 THR C C 174.708 0.048 1 87 29 29 THR CA C 61.664 0.049 1 88 29 29 THR CB C 67.955 0.038 1 89 29 29 THR N N 106.762 0.018 1 90 30 30 THR H H 7.505 0.003 1 91 30 30 THR C C 175.493 0.008 1 92 30 30 THR CA C 58.035 0.035 1 93 30 30 THR CB C 71.208 0.097 1 94 30 30 THR N N 111.448 0.025 1 95 31 31 ARG H H 10.426 0.003 1 96 31 31 ARG C C 174.694 0.003 1 97 31 31 ARG CA C 53.524 0.094 1 98 31 31 ARG CB C 31.909 0.072 1 99 31 31 ARG N N 126.067 0.048 1 100 32 32 TRP H H 7.537 0.004 1 101 32 32 TRP C C 177.413 0.023 1 102 32 32 TRP CA C 55.547 0.056 1 103 32 32 TRP CB C 29.884 0.041 1 104 32 32 TRP N N 118.793 0.053 1 105 33 33 ALA H H 7.847 0.002 1 106 33 33 ALA C C 174.603 0.009 1 107 33 33 ALA CA C 51.376 0.067 1 108 33 33 ALA CB C 21.49 0.019 1 109 33 33 ALA N N 135.602 0.038 1 110 34 34 SER H H 7.853 0.007 1 111 34 34 SER C C 173.473 0.004 1 112 34 34 SER CA C 57.399 0.075 1 113 34 34 SER CB C 66.262 0.043 1 114 34 34 SER N N 117.596 0.037 1 115 35 35 ALA H H 8.449 0.003 1 116 35 35 ALA C C 179.291 0.003 1 117 35 35 ALA CA C 52.861 0.069 1 118 35 35 ALA CB C 18.015 0.021 1 119 35 35 ALA N N 118.795 0.083 1 120 36 36 GLU H H 8.99 0.003 1 121 36 36 GLU C C 176.612 0 1 122 36 36 GLU CA C 56.65 0.081 1 123 36 36 GLU CB C 30.478 0.027 1 124 36 36 GLU N N 123.134 0.021 1 125 37 37 GLY H H 7.447 0.004 1 126 37 37 GLY C C 173.696 0.016 1 127 37 37 GLY CA C 46.486 0.051 1 128 37 37 GLY N N 107.232 0.032 1 129 38 38 VAL H H 8.148 0.005 1 130 38 38 VAL C C 174.348 0.004 1 131 38 38 VAL CA C 61.633 0.041 1 132 38 38 VAL CB C 35.833 0.092 1 133 38 38 VAL N N 118.628 0.051 1 134 39 39 ASP H H 9.067 0.003 1 135 39 39 ASP C C 173.603 0 1 136 39 39 ASP CA C 51.931 0 1 137 39 39 ASP CB C 43.643 0 1 138 39 39 ASP N N 129.743 0.024 1 139 40 40 PRO C C 175.671 0 1 140 40 40 PRO CA C 62.881 0 1 141 40 40 PRO CB C 37.087 0 1 142 41 41 GLN H H 8.102 0.003 1 143 41 41 GLN C C 172.758 0.006 1 144 41 41 GLN CA C 53.975 0.024 1 145 41 41 GLN CB C 30.91 0.002 1 146 41 41 GLN N N 111.995 0.023 1 147 42 42 TRP H H 9.05 0.008 1 148 42 42 TRP C C 173.146 0.014 1 149 42 42 TRP CA C 54.13 0.094 1 150 42 42 TRP CB C 33.663 0.06 1 151 42 42 TRP N N 113.546 0.049 1 152 43 43 ILE H H 8.607 0.003 1 153 43 43 ILE C C 172.744 0.014 1 154 43 43 ILE CA C 59.17 0.053 1 155 43 43 ILE CB C 39.802 0.036 1 156 43 43 ILE N N 116.122 0.086 1 157 44 44 TYR H H 9.762 0.003 1 158 44 44 TYR C C 171.185 0.009 1 159 44 44 TYR CA C 55.147 0.057 1 160 44 44 TYR CB C 44.283 0.061 1 161 44 44 TYR N N 124.355 0.041 1 162 45 45 VAL H H 8.673 0.003 1 163 45 45 VAL C C 172.073 0.005 1 164 45 45 VAL CA C 57.491 0.056 1 165 45 45 VAL CB C 34.294 0.094 1 166 45 45 VAL N N 117.388 0.05 1 167 46 46 ASN H H 7.989 0.004 1 168 46 46 ASN C C 175.496 0.001 1 169 46 46 ASN CA C 50.47 0.095 1 170 46 46 ASN CB C 38.903 0.082 1 171 46 46 ASN N N 124.339 0.033 1 172 47 47 LEU H H 9.405 0.007 1 173 47 47 LEU C C 178.394 0.002 1 174 47 47 LEU CA C 56.183 0.034 1 175 47 47 LEU CB C 41.046 0.022 1 176 47 47 LEU N N 122.342 0.026 1 177 48 48 GLY H H 8.761 0.003 1 178 48 48 GLY C C 172.937 0.002 1 179 48 48 GLY CA C 45.678 0.014 1 180 48 48 GLY N N 108.768 0.019 1 181 49 49 SER H H 7.401 0.003 1 182 49 49 SER C C 172.611 0.005 1 183 49 49 SER CA C 56.52 0.027 1 184 49 49 SER CB C 63.937 0.059 1 185 49 49 SER N N 111.946 0.052 1 186 50 50 SER H H 8.606 0.004 1 187 50 50 SER C C 174.111 0.011 1 188 50 50 SER CA C 60.114 0 1 189 50 50 SER CB C 62.274 0.071 1 190 50 50 SER N N 116.41 0.056 1 191 51 51 GLN H H 8.871 0.002 1 192 51 51 GLN C C 174.06 0.014 1 193 51 51 GLN CA C 53.793 0.034 1 194 51 51 GLN CB C 32.871 0 1 195 51 51 GLN N N 125.986 0.033 1 196 52 52 THR H H 8.434 0.002 1 197 52 52 THR C C 173.583 0.013 1 198 52 52 THR CA C 63.904 0.088 1 199 52 52 THR CB C 68.853 0.046 1 200 52 52 THR N N 118.133 0.031 1 201 53 53 VAL H H 9.053 0.004 1 202 53 53 VAL C C 174.359 0.004 1 203 53 53 VAL CA C 59.937 0.09 1 204 53 53 VAL CB C 35.766 0.056 1 205 53 53 VAL N N 121.789 0.066 1 206 54 54 ASN H H 9.339 0.006 1 207 54 54 ASN C C 172.517 0.012 1 208 54 54 ASN CA C 52.13 0.099 1 209 54 54 ASN CB C 40.372 0.01 1 210 54 54 ASN N N 119.227 0.023 1 211 55 55 ARG H H 7.531 0.004 1 212 55 55 ARG C C 174.296 0.005 1 213 55 55 ARG CA C 54.88 0.019 1 214 55 55 ARG CB C 33.261 0.049 1 215 55 55 ARG N N 120.244 0.033 1 216 56 56 VAL H H 9.266 0.003 1 217 56 56 VAL C C 172.942 0 1 218 56 56 VAL CA C 59.921 0 1 219 56 56 VAL CB C 37.124 0 1 220 56 56 VAL N N 126.125 0.035 1 221 57 57 LYS C C 174.306 0 1 222 57 57 LYS CA C 54.338 0 1 223 57 57 LYS CB C 36.124 0 1 224 58 58 LEU H H 9.223 0.007 1 225 58 58 LEU C C 173.758 0 1 226 58 58 LEU CA C 52.434 0.036 1 227 58 58 LEU CB C 42.634 0.002 1 228 58 58 LEU N N 126.473 0 1 229 59 59 ASN H H 8.184 0.008 1 230 59 59 ASN C C 174.691 0.002 1 231 59 59 ASN CA C 50.888 0 1 232 59 59 ASN CB C 38.422 0.015 1 233 59 59 ASN N N 120.883 0.097 1 234 60 60 TRP H H 8.702 0.004 1 235 60 60 TRP C C 176.954 0.032 1 236 60 60 TRP CA C 58.564 0.017 1 237 60 60 TRP CB C 30.006 0.077 1 238 60 60 TRP N N 124.169 0.018 1 239 61 61 GLU H H 7.773 0.004 1 240 61 61 GLU C C 175.736 0.011 1 241 61 61 GLU CA C 55.591 0.008 1 242 61 61 GLU CB C 26.876 0.053 1 243 61 61 GLU N N 122.488 0.052 1 244 62 62 ALA H H 6.949 0.005 1 245 62 62 ALA C C 177.583 0.013 1 246 62 62 ALA CA C 55.406 0 1 247 62 62 ALA CB C 18.391 0.051 1 248 62 62 ALA N N 120.838 0.057 1 249 63 63 ALA H H 7.948 0.011 1 250 63 63 ALA C C 173.746 0.024 1 251 63 63 ALA CA C 50.527 0.028 1 252 63 63 ALA CB C 16.054 0.081 1 253 63 63 ALA N N 118.969 0.03 1 254 64 64 TYR H H 7.022 0.003 1 255 64 64 TYR C C 175.646 0 1 256 64 64 TYR CA C 54.979 0 1 257 64 64 TYR CB C 39.938 0 1 258 64 64 TYR N N 117.605 0.037 1 259 65 65 ALA C C 175.126 0 1 260 65 65 ALA CA C 50.191 0 1 261 65 65 ALA CB C 20.875 0 1 262 66 66 SER H H 8.588 0.005 1 263 66 66 SER C C 175.71 0 1 264 66 66 SER CA C 58.656 0 1 265 66 66 SER CB C 64.072 0.09 1 266 66 66 SER N N 119.772 0.014 1 267 67 67 SER H H 7.701 0.004 1 268 67 67 SER C C 173.413 0.006 1 269 67 67 SER CA C 57.485 0.078 1 270 67 67 SER CB C 64.92 0.004 1 271 67 67 SER N N 115.666 0.032 1 272 68 68 TYR H H 8.172 0.004 1 273 68 68 TYR C C 172.662 0.007 1 274 68 68 TYR CA C 56.961 0.005 1 275 68 68 TYR CB C 39.713 0.013 1 276 68 68 TYR N N 120.469 0.044 1 277 69 69 THR H H 9.291 0.007 1 278 69 69 THR C C 175.205 0.015 1 279 69 69 THR CA C 58.604 0.012 1 280 69 69 THR CB C 73.178 0.034 1 281 69 69 THR N N 107.103 0.011 1 282 70 70 ILE H H 8.61 0.004 1 283 70 70 ILE C C 175.816 0.001 1 284 70 70 ILE CA C 59.337 0.038 1 285 70 70 ILE CB C 38.656 0.09 1 286 70 70 ILE N N 118.5 0.013 1 287 71 71 GLN H H 9.677 0.004 1 288 71 71 GLN C C 174.829 0.002 1 289 71 71 GLN CA C 52.763 0.013 1 290 71 71 GLN CB C 34.66 0.055 1 291 71 71 GLN N N 125.778 0.02 1 292 72 72 VAL H H 9.325 0.004 1 293 72 72 VAL C C 175.071 0.004 1 294 72 72 VAL CA C 58.188 0.085 1 295 72 72 VAL CB C 35.15 0.013 1 296 72 72 VAL N N 111.607 0.057 1 297 73 73 SER H H 8.582 0.007 1 298 73 73 SER C C 174.943 0.046 1 299 73 73 SER CA C 56.697 0.093 1 300 73 73 SER CB C 65.363 0.083 1 301 73 73 SER N N 113.716 0.042 1 302 74 74 ASN H H 9.48 0.003 1 303 74 74 ASN C C 174.198 0 1 304 74 74 ASN CA C 52.056 0 1 305 74 74 ASN CB C 39.914 0.005 1 306 74 74 ASN N N 129.583 0.022 1 307 75 75 ASP H H 7.851 0.003 1 308 75 75 ASP C C 174.557 0.007 1 309 75 75 ASP CA C 55.556 0.016 1 310 75 75 ASP CB C 41.4 0.001 1 311 75 75 ASP N N 121.851 0.024 1 312 76 76 SER H H 8.271 0.003 1 313 76 76 SER C C 176.431 0.009 1 314 76 76 SER CA C 59.86 0.011 1 315 76 76 SER CB C 63.405 0.038 1 316 76 76 SER N N 113.142 0.024 1 317 77 77 GLY H H 8.026 0.002 1 318 77 77 GLY C C 173.3 0.003 1 319 77 77 GLY CA C 43.67 0.083 1 320 77 77 GLY N N 111.723 0.043 1 321 78 78 THR H H 8.289 0.002 1 322 78 78 THR C C 172.827 0 1 323 78 78 THR CA C 60.908 0 1 324 78 78 THR CB C 69.382 0 1 325 78 78 THR N N 121.431 0.035 1 326 80 80 THR C C 172.851 0 1 327 80 80 THR CA C 61.924 0 1 328 80 80 THR CB C 70.806 0 1 329 81 81 ASN H H 8.962 0.003 1 330 81 81 ASN C C 173.447 0.006 1 331 81 81 ASN CA C 52.878 0.063 1 332 81 81 ASN CB C 38.596 0.004 1 333 81 81 ASN N N 124.258 0.039 1 334 82 82 TRP H H 8.486 0.004 1 335 82 82 TRP C C 176.371 0.001 1 336 82 82 TRP CA C 55.146 0.004 1 337 82 82 TRP CB C 32.132 0.021 1 338 82 82 TRP N N 125.018 0.02 1 339 83 83 THR H H 9.665 0.002 1 340 83 83 THR C C 174.715 0.01 1 341 83 83 THR CA C 61.829 0.003 1 342 83 83 THR CB C 70.506 0.015 1 343 83 83 THR N N 121.227 0.028 1 344 84 84 THR H H 9.465 0.002 1 345 84 84 THR C C 174.289 0.032 1 346 84 84 THR CA C 64.85 0 1 347 84 84 THR CB C 69.025 0 1 348 84 84 THR N N 127.433 0.062 1 349 85 85 VAL H H 8.949 0.003 1 350 85 85 VAL C C 174.619 0.007 1 351 85 85 VAL CA C 60.112 0.048 1 352 85 85 VAL CB C 32.802 0.016 1 353 85 85 VAL N N 119.626 0.032 1 354 86 86 TYR H H 7.538 0.003 1 355 86 86 TYR C C 172.28 0.004 1 356 86 86 TYR CA C 58.617 0.051 1 357 86 86 TYR CB C 41.949 0.063 1 358 86 86 TYR N N 121.93 0.037 1 359 87 87 THR H H 7.38 0.004 1 360 87 87 THR C C 171.195 0.008 1 361 87 87 THR CA C 60.372 0.076 1 362 87 87 THR CB C 71.117 0.024 1 363 87 87 THR N N 123.11 0.027 1 364 88 88 THR H H 8.042 0.004 1 365 88 88 THR C C 173.104 0.008 1 366 88 88 THR CA C 59.886 0.026 1 367 88 88 THR CB C 69.806 0.045 1 368 88 88 THR N N 117.93 0.042 1 369 89 89 THR H H 8.465 0.003 1 370 89 89 THR C C 176.273 0.008 1 371 89 89 THR CA C 61.77 0.021 1 372 89 89 THR CB C 69.261 0.022 1 373 89 89 THR N N 116.854 0.035 1 374 90 90 THR H H 8.863 0.007 1 375 90 90 THR C C 175.031 0.011 1 376 90 90 THR CA C 59.622 0.077 1 377 90 90 THR CB C 68.009 0.044 1 378 90 90 THR N N 116.159 0.03 1 379 91 91 GLY H H 9.53 0.003 1 380 91 91 GLY C C 173.52 0 1 381 91 91 GLY CA C 46.638 0 1 382 91 91 GLY N N 113.868 0.027 1 383 92 92 ASP C C 175.844 0 1 384 92 92 ASP CA C 51.691 0 1 385 92 92 ASP CB C 40.582 0 1 386 93 93 GLY H H 8.541 0.005 1 387 93 93 GLY C C 173.489 0.008 1 388 93 93 GLY CA C 44.404 0.014 1 389 93 93 GLY N N 112.245 0.054 1 390 94 94 GLY H H 8.792 0.003 1 391 94 94 GLY C C 172.786 0 1 392 94 94 GLY CA C 45.907 0.004 1 393 94 94 GLY N N 109.602 0.022 1 394 95 95 ILE H H 8.151 0.009 1 395 95 95 ILE C C 177.274 0.003 1 396 95 95 ILE CA C 59.685 0.055 1 397 95 95 ILE CB C 37.295 0.046 1 398 95 95 ILE N N 122.485 0.063 1 399 96 96 ASP H H 9.287 0.005 1 400 96 96 ASP C C 172.941 0.023 1 401 96 96 ASP CA C 52.968 0.056 1 402 96 96 ASP CB C 42.404 0.008 1 403 96 96 ASP N N 130.798 0.02 1 404 97 97 ASP H H 8.813 0.005 1 405 97 97 ASP C C 174.674 0.009 1 406 97 97 ASP CA C 53.211 0.066 1 407 97 97 ASP CB C 41.717 0.095 1 408 97 97 ASP N N 126.069 0.054 1 409 98 98 ILE H H 9.153 0.007 1 410 98 98 ILE C C 174.576 0.016 1 411 98 98 ILE CA C 59.82 0.041 1 412 98 98 ILE CB C 39.84 0.071 1 413 98 98 ILE N N 127.952 0.048 1 414 99 99 THR H H 8.145 0.003 1 415 99 99 THR C C 173.448 0.041 1 416 99 99 THR CA C 60.408 0 1 417 99 99 THR CB C 70.704 0.062 1 418 99 99 THR N N 120.031 0.051 1 419 100 100 PHE H H 8.032 0.009 1 420 100 100 PHE C C 174.643 0.002 1 421 100 100 PHE CA C 54.895 0.028 1 422 100 100 PHE CB C 40.845 0.041 1 423 100 100 PHE N N 121.441 0.055 1 424 101 101 THR H H 8.547 0.003 1 425 101 101 THR C C 174.508 0.049 1 426 101 101 THR CA C 64.435 0.034 1 427 101 101 THR CB C 69.085 0.051 1 428 101 101 THR N N 116.133 0.034 1 429 102 102 ALA H H 8.443 0.003 1 430 102 102 ALA C C 177.813 0 1 431 102 102 ALA CA C 53.141 0.06 1 432 102 102 ALA CB C 19.124 0.029 1 433 102 102 ALA N N 128.039 0.037 1 434 103 103 ARG H H 8.82 0.002 1 435 103 103 ARG C C 174.649 0.004 1 436 103 103 ARG CA C 53.384 0.022 1 437 103 103 ARG CB C 34.342 0.065 1 438 103 103 ARG N N 118.936 0.026 1 439 104 104 THR H H 8.381 0.003 1 440 104 104 THR C C 173.769 0.008 1 441 104 104 THR CA C 61.892 0.01 1 442 104 104 THR CB C 69.05 0.021 1 443 104 104 THR N N 116.69 0.023 1 444 105 105 ALA H H 9.463 0.003 1 445 105 105 ALA C C 174.214 0.014 1 446 105 105 ALA CA C 52.194 0.017 1 447 105 105 ALA CB C 23.398 0.022 1 448 105 105 ALA N N 128.117 0.051 1 449 106 106 LYS H H 8.348 0.005 1 450 106 106 LYS C C 173.105 0.008 1 451 106 106 LYS CA C 56.331 0 1 452 106 106 LYS CB C 35.601 0.013 1 453 106 106 LYS N N 120.203 0.068 1 454 107 107 TYR H H 8.213 0.002 1 455 107 107 TYR C C 176.398 0.004 1 456 107 107 TYR CA C 54.628 0.002 1 457 107 107 TYR CB C 42.889 0.055 1 458 107 107 TYR N N 113.478 0.032 1 459 108 108 VAL H H 8.133 0.004 1 460 108 108 VAL C C 173.516 0.008 1 461 108 108 VAL CA C 61.186 0 1 462 108 108 VAL CB C 34.253 0.091 1 463 108 108 VAL N N 119.722 0.07 1 464 109 109 ARG H H 9.929 0.004 1 465 109 109 ARG C C 174.866 0.005 1 466 109 109 ARG CA C 54.242 0.081 1 467 109 109 ARG CB C 38.252 0.086 1 468 109 109 ARG N N 128.082 0.034 1 469 110 110 VAL H H 8.921 0.004 1 470 110 110 VAL C C 173.812 0.001 1 471 110 110 VAL CA C 61.581 0.034 1 472 110 110 VAL CB C 33.206 0.082 1 473 110 110 VAL N N 124.961 0.039 1 474 111 111 HIS H H 9.122 0.003 1 475 111 111 HIS C C 173.275 0.006 1 476 111 111 HIS CA C 55.691 0.042 1 477 111 111 HIS CB C 31.391 0.018 1 478 111 111 HIS N N 130.17 0.035 1 479 112 112 GLY H H 9.293 0.005 1 480 112 112 GLY C C 171.201 0 1 481 112 112 GLY CA C 44.605 0.067 1 482 112 112 GLY N N 114.237 0.039 1 483 113 113 THR H H 8.195 0.006 1 484 113 113 THR C C 174.829 0.006 1 485 113 113 THR CA C 61.659 0.042 1 486 113 113 THR CB C 70.318 0.058 1 487 113 113 THR N N 109.204 0.021 1 488 114 114 VAL H H 7.453 0.004 1 489 114 114 VAL C C 176.215 0 1 490 114 114 VAL CA C 61.53 0.01 1 491 114 114 VAL CB C 35.202 0.036 1 492 114 114 VAL N N 119.489 0.025 1 493 115 115 ARG H H 8.875 0.009 1 494 115 115 ARG C C 176.788 0.003 1 495 115 115 ARG CA C 55.786 0.076 1 496 115 115 ARG CB C 32.701 0.021 1 497 115 115 ARG N N 128.774 0.03 1 498 116 116 GLY H H 7.695 0.003 1 499 116 116 GLY C C 171.916 0.008 1 500 116 116 GLY CA C 43.882 0.016 1 501 116 116 GLY N N 104.388 0.04 1 502 117 117 THR H H 7.03 0.004 1 503 117 117 THR C C 172.973 0 1 504 117 117 THR CA C 59.659 0 1 505 117 117 THR CB C 70.176 0 1 506 117 117 THR N N 109.674 0.042 1 507 118 118 PRO C C 175.832 0 1 508 118 118 PRO CA C 62.258 0 1 509 118 118 PRO CB C 30.75 0 1 510 119 119 TYR H H 7.205 0.004 1 511 119 119 TYR C C 174.554 0.005 1 512 119 119 TYR CA C 56.299 0.05 1 513 119 119 TYR CB C 35.36 0.058 1 514 119 119 TYR N N 120.387 0.028 1 515 120 120 GLY H H 8.154 0.003 1 516 120 120 GLY C C 168.781 0 1 517 120 120 GLY CA C 44.565 0.023 1 518 120 120 GLY N N 115.752 0.059 1 519 121 121 TYR H H 7.665 0.001 1 520 121 121 TYR C C 175.866 0.005 1 521 121 121 TYR CA C 56.131 0 1 522 121 121 TYR CB C 41.062 0.015 1 523 121 121 TYR N N 121.225 0.048 1 524 122 122 SER H H 8.825 0.003 1 525 122 122 SER C C 172.648 0 1 526 122 122 SER CA C 56.31 0.03 1 527 122 122 SER CB C 63.284 0.023 1 528 122 122 SER N N 113.102 0.062 1 529 123 123 LEU H H 7.563 0.003 1 530 123 123 LEU C C 175.377 0 1 531 123 123 LEU CA C 53.076 0.077 1 532 123 123 LEU CB C 47.535 0.057 1 533 123 123 LEU N N 126.036 0.029 1 534 124 124 TRP H H 8.873 0.003 1 535 124 124 TRP C C 178.269 0.002 1 536 124 124 TRP CA C 58.051 0.085 1 537 124 124 TRP CB C 30.953 0.026 1 538 124 124 TRP N N 122.336 0.023 1 539 125 125 GLU H H 7.431 0.003 1 540 125 125 GLU C C 173.303 0.01 1 541 125 125 GLU CA C 54.972 0.06 1 542 125 125 GLU CB C 38.23 0.027 1 543 125 125 GLU N N 115.523 0.056 1 544 126 126 PHE H H 8.453 0.008 1 545 126 126 PHE C C 172.961 0.025 1 546 126 126 PHE CA C 53.382 0.052 1 547 126 126 PHE CB C 40.265 0.008 1 548 126 126 PHE N N 127.133 0.054 1 549 127 127 GLU H H 9.493 0.005 1 550 127 127 GLU C C 175.632 0.009 1 551 127 127 GLU CA C 53.481 0.027 1 552 127 127 GLU CB C 33.252 0.006 1 553 127 127 GLU N N 124.051 0.03 1 554 128 128 VAL H H 7.328 0.006 1 555 128 128 VAL C C 172.062 0.017 1 556 128 128 VAL CA C 61.048 0.01 1 557 128 128 VAL CB C 35.729 0.04 1 558 128 128 VAL N N 119.712 0.066 1 559 129 129 TYR H H 9.411 0.003 1 560 129 129 TYR C C 173.773 0.005 1 561 129 129 TYR CA C 56.202 0.02 1 562 129 129 TYR CB C 43.47 0.044 1 563 129 129 TYR N N 123.702 0.029 1 564 130 130 GLY H H 8.718 0.002 1 565 130 130 GLY C C 179.142 0 1 566 130 130 GLY CA C 46.262 0 1 567 130 130 GLY N N 114.091 0.052 1 stop_ save_