data_11514 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift of carbohydrate binding module, C2, derived from GH8 chitosanase from Paenibacillus fukuinensis D2 ; _BMRB_accession_number 11514 _BMRB_flat_file_name bmr11514.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 . . 5 Fukamizo Tamo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 "13C chemical shifts" 357 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11513 'NMR chemical shift of carbohydrate binding module, C1, derived from GH8 chitosanase/glucanase 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 D2 : 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_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C2 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C2 domain' $C2_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_C2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C2_domain _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; NLALNKATATSSIETAGHEG DKAVDGNAATRWASAYGASP QWIYINLGSTQSISRVKLNW EDAYATAYSIQVSNDSGSTP TNWTTVYSTTTGDGAIDDIT FAATNAKFVRVYATTRATAY GYSLWEFEVYG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 LEU 3 3 ALA 4 4 LEU 5 5 ASN 6 6 LYS 7 7 ALA 8 8 THR 9 9 ALA 10 10 THR 11 11 SER 12 12 SER 13 13 ILE 14 14 GLU 15 15 THR 16 16 ALA 17 17 GLY 18 18 HIS 19 19 GLU 20 20 GLY 21 21 ASP 22 22 LYS 23 23 ALA 24 24 VAL 25 25 ASP 26 26 GLY 27 27 ASN 28 28 ALA 29 29 ALA 30 30 THR 31 31 ARG 32 32 TRP 33 33 ALA 34 34 SER 35 35 ALA 36 36 TYR 37 37 GLY 38 38 ALA 39 39 SER 40 40 PRO 41 41 GLN 42 42 TRP 43 43 ILE 44 44 TYR 45 45 ILE 46 46 ASN 47 47 LEU 48 48 GLY 49 49 SER 50 50 THR 51 51 GLN 52 52 SER 53 53 ILE 54 54 SER 55 55 ARG 56 56 VAL 57 57 LYS 58 58 LEU 59 59 ASN 60 60 TRP 61 61 GLU 62 62 ASP 63 63 ALA 64 64 TYR 65 65 ALA 66 66 THR 67 67 ALA 68 68 TYR 69 69 SER 70 70 ILE 71 71 GLN 72 72 VAL 73 73 SER 74 74 ASN 75 75 ASP 76 76 SER 77 77 GLY 78 78 SER 79 79 THR 80 80 PRO 81 81 THR 82 82 ASN 83 83 TRP 84 84 THR 85 85 THR 86 86 VAL 87 87 TYR 88 88 SER 89 89 THR 90 90 THR 91 91 THR 92 92 GLY 93 93 ASP 94 94 GLY 95 95 ALA 96 96 ILE 97 97 ASP 98 98 ASP 99 99 ILE 100 100 THR 101 101 PHE 102 102 ALA 103 103 ALA 104 104 THR 105 105 ASN 106 106 ALA 107 107 LYS 108 108 PHE 109 109 VAL 110 110 ARG 111 111 VAL 112 112 TYR 113 113 ALA 114 114 THR 115 115 THR 116 116 ARG 117 117 ALA 118 118 THR 119 119 ALA 120 120 TYR 121 121 GLY 122 122 TYR 123 123 SER 124 124 LEU 125 125 TRP 126 126 GLU 127 127 PHE 128 128 GLU 129 129 VAL 130 130 TYR 131 131 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 $C2_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 $C2_domain 'recombinant technology' 'E. coli' Escherichia coli . 'pET Blue-1' 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 $C2_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 $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C2 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 5 5 ASN C C 174.19 0 1 2 5 5 ASN CA C 55.11 0 1 3 5 5 ASN CB C 37.501 0 1 4 6 6 LYS H H 7.609 0.002 1 5 6 6 LYS C C 175.755 0.014 1 6 6 6 LYS CA C 53.403 0.014 1 7 6 6 LYS CB C 31.805 0.019 1 8 6 6 LYS N N 118.976 0.039 1 9 7 7 ALA H H 7.965 0.003 1 10 7 7 ALA C C 176.876 0.008 1 11 7 7 ALA CA C 53.272 0.011 1 12 7 7 ALA CB C 19.414 0.053 1 13 7 7 ALA N N 121.84 0.048 1 14 8 8 THR H H 7.946 0.003 1 15 8 8 THR C C 174.696 0.01 1 16 8 8 THR CA C 59.164 0.004 1 17 8 8 THR CB C 75.039 0.028 1 18 8 8 THR N N 110.069 0.038 1 19 9 9 ALA H H 8.155 0.003 1 20 9 9 ALA C C 175.347 0.013 1 21 9 9 ALA CA C 51.311 0.067 1 22 9 9 ALA CB C 21.485 0.013 1 23 9 9 ALA N N 121.539 0.034 1 24 10 10 THR H H 8.351 0.004 1 25 10 10 THR C C 174.204 0.019 1 26 10 10 THR CA C 58.489 0.072 1 27 10 10 THR CB C 72.74 0.016 1 28 10 10 THR N N 108.622 0.033 1 29 11 11 SER H H 7.777 0.002 1 30 11 11 SER C C 175.119 0 1 31 11 11 SER CA C 59.995 0 1 32 11 11 SER N N 115.809 0.043 1 33 12 12 SER H H 7.36 0.003 1 34 12 12 SER C C 172.592 0.001 1 35 12 12 SER CA C 58.447 0.05 1 36 12 12 SER CB C 64.522 0.017 1 37 12 12 SER N N 111.353 0 1 38 13 13 ILE H H 8.356 0.004 1 39 13 13 ILE C C 175.83 0 1 40 13 13 ILE CA C 59.337 0.018 1 41 13 13 ILE CB C 42.808 0.012 1 42 13 13 ILE N N 113.586 0.051 1 43 14 14 GLU H H 8.424 0.003 1 44 14 14 GLU C C 175.639 0 1 45 14 14 GLU CA C 58.928 0.034 1 46 14 14 GLU CB C 31.829 0.002 1 47 14 14 GLU N N 124.33 0.052 1 48 15 15 THR H H 6.711 0.006 1 49 15 15 THR C C 171.626 0 1 50 15 15 THR CA C 58.869 0.008 1 51 15 15 THR CB C 68.724 0.028 1 52 15 15 THR N N 105.474 0.063 1 53 16 16 ALA H H 7.98 0.003 1 54 16 16 ALA C C 177.886 0.007 1 55 16 16 ALA CA C 53.344 0.006 1 56 16 16 ALA CB C 17.871 0.049 1 57 16 16 ALA N N 126.605 0.058 1 58 17 17 GLY H H 9.731 0.001 1 59 17 17 GLY C C 174.463 0 1 60 17 17 GLY CA C 45.301 0.022 1 61 17 17 GLY N N 113.583 0.032 1 62 18 18 HIS H H 7.455 0.007 1 63 18 18 HIS C C 174.212 0.007 1 64 18 18 HIS CA C 52.422 0.032 1 65 18 18 HIS CB C 28.984 0.002 1 66 18 18 HIS N N 116.976 0 1 67 19 19 GLU H H 8.772 0.004 1 68 19 19 GLU C C 177.376 0.019 1 69 19 19 GLU CA C 58.192 0.009 1 70 19 19 GLU CB C 28.924 0.01 1 71 19 19 GLU N N 116.578 0.056 1 72 20 20 GLY H H 9.167 0.003 1 73 20 20 GLY C C 175.174 0 1 74 20 20 GLY CA C 47.923 0.059 1 75 20 20 GLY N N 107.22 0.036 1 76 21 21 ASP H H 8.055 0.003 1 77 21 21 ASP C C 177.834 0.005 1 78 21 21 ASP CA C 55.672 0.084 1 79 21 21 ASP CB C 39.29 0.044 1 80 21 21 ASP N N 115.157 0 1 81 22 22 LYS H H 7.813 0.003 1 82 22 22 LYS C C 178.618 0.011 1 83 22 22 LYS CA C 56.292 0.058 1 84 22 22 LYS CB C 30.82 0.035 1 85 22 22 LYS N N 117.568 0.029 1 86 23 23 ALA H H 8.506 0.002 1 87 23 23 ALA C C 175.005 0.007 1 88 23 23 ALA CA C 52.325 0.001 1 89 23 23 ALA CB C 19.313 0.057 1 90 23 23 ALA N N 124.25 0.05 1 91 24 24 VAL H H 6.957 0.004 1 92 24 24 VAL C C 174.661 0.005 1 93 24 24 VAL CA C 59.124 0.002 1 94 24 24 VAL CB C 30.921 0.072 1 95 24 24 VAL N N 108.237 0.032 1 96 25 25 ASP H H 7.846 0.002 1 97 25 25 ASP C C 177.869 0.016 1 98 25 25 ASP CA C 52.159 0.025 1 99 25 25 ASP CB C 40.198 0.044 1 100 25 25 ASP N N 117.603 0.04 1 101 26 26 GLY H H 9.209 0.003 1 102 26 26 GLY C C 172.768 0 1 103 26 26 GLY CA C 45.899 0.026 1 104 26 26 GLY N N 113.517 0.031 1 105 27 27 ASN H H 7.825 0.008 1 106 27 27 ASN C C 176.913 0 1 107 27 27 ASN CA C 51.109 0.033 1 108 27 27 ASN CB C 39.42 0.016 1 109 27 27 ASN N N 118.001 0.058 1 110 28 28 ALA H H 9.79 0.006 1 111 28 28 ALA C C 173.501 0.071 1 112 28 28 ALA CA C 53.904 0.041 1 113 28 28 ALA CB C 17.238 0.044 1 114 28 28 ALA N N 135.602 0.084 1 115 29 29 ALA H H 8.509 0.002 1 116 29 29 ALA C C 177.886 0.007 1 117 29 29 ALA CA C 51.53 0.019 1 118 29 29 ALA CB C 18.842 0.015 1 119 29 29 ALA N N 116.058 0.052 1 120 30 30 THR H H 7.64 0.003 1 121 30 30 THR C C 176.286 0.013 1 122 30 30 THR CA C 58.241 0.042 1 123 30 30 THR CB C 70.941 0.028 1 124 30 30 THR N N 109.594 0.045 1 125 31 31 ARG H H 10.007 0.003 1 126 31 31 ARG C C 175.115 0.032 1 127 31 31 ARG CA C 53.585 0.028 1 128 31 31 ARG CB C 31.689 0.033 1 129 31 31 ARG N N 123.927 0.047 1 130 32 32 TRP H H 7.657 0.003 1 131 32 32 TRP C C 176.587 0.004 1 132 32 32 TRP CA C 55.08 0.027 1 133 32 32 TRP CB C 30.105 0.006 1 134 32 32 TRP N N 120.169 0.064 1 135 33 33 ALA H H 8.027 0.002 1 136 33 33 ALA C C 174.224 0.01 1 137 33 33 ALA CA C 50.902 0.049 1 138 33 33 ALA CB C 22.092 0.034 1 139 33 33 ALA N N 136.562 0.059 1 140 34 34 SER H H 8.162 0.003 1 141 34 34 SER C C 173.069 0.009 1 142 34 34 SER CA C 57.408 0.051 1 143 34 34 SER CB C 66.111 0.068 1 144 34 34 SER N N 118.833 0.029 1 145 35 35 ALA H H 8.428 0.006 1 146 35 35 ALA C C 178.407 0.008 1 147 35 35 ALA CA C 52.106 0.051 1 148 35 35 ALA CB C 18.486 0.027 1 149 35 35 ALA N N 118.245 0.085 1 150 36 36 TYR H H 8.453 0.003 1 151 36 36 TYR C C 176.908 0.001 1 152 36 36 TYR CA C 54.554 0.059 1 153 36 36 TYR CB C 36.872 0.05 1 154 36 36 TYR N N 120.401 0.062 1 155 37 37 GLY H H 7.278 0.003 1 156 37 37 GLY C C 174.003 0.007 1 157 37 37 GLY CA C 44.547 0.025 1 158 37 37 GLY N N 105.877 0.074 1 159 38 38 ALA H H 8.373 0.003 1 160 38 38 ALA C C 177.879 0.002 1 161 38 38 ALA CA C 52.834 0.048 1 162 38 38 ALA CB C 19.113 0.007 1 163 38 38 ALA N N 120.381 0.065 1 164 39 39 SER H H 8.051 0.003 1 165 39 39 SER C C 173.273 0 1 166 39 39 SER CA C 57.771 0 1 167 39 39 SER CB C 62.64 0 1 168 39 39 SER N N 117.828 0.067 1 169 40 40 PRO C C 176.104 0 1 170 40 40 PRO CA C 63.465 0 1 171 40 40 PRO CB C 32.377 0 1 172 41 41 GLN H H 8.181 0.003 1 173 41 41 GLN C C 172.822 0 1 174 41 41 GLN CA C 52.374 0.066 1 175 41 41 GLN CB C 31.029 0.012 1 176 41 41 GLN N N 116.993 0.031 1 177 42 42 TRP H H 9.094 0.003 1 178 42 42 TRP C C 173.292 0.007 1 179 42 42 TRP CA C 54.363 0.079 1 180 42 42 TRP CB C 33.701 0.06 1 181 42 42 TRP N N 112.416 0.057 1 182 43 43 ILE H H 7.959 0.001 1 183 43 43 ILE C C 173.843 0.025 1 184 43 43 ILE CA C 57.661 0.01 1 185 43 43 ILE CB C 39.509 0.061 1 186 43 43 ILE N N 115.006 0 1 187 44 44 TYR H H 9.41 0.004 1 188 44 44 TYR C C 172.425 0.008 1 189 44 44 TYR CA C 54.641 0.037 1 190 44 44 TYR CB C 44.058 0.048 1 191 44 44 TYR N N 123.464 0.062 1 192 45 45 ILE H H 9.004 0.001 1 193 45 45 ILE C C 175.552 0.007 1 194 45 45 ILE CA C 59.145 0.017 1 195 45 45 ILE CB C 42.14 0.027 1 196 45 45 ILE N N 118.063 0.035 1 197 46 46 ASN H H 8.753 0.002 1 198 46 46 ASN C C 175.338 0 1 199 46 46 ASN CA C 50.714 0.047 1 200 46 46 ASN CB C 38.714 0.009 1 201 46 46 ASN N N 123.726 0.073 1 202 47 47 LEU H H 9.264 0.004 1 203 47 47 LEU C C 178.396 0.007 1 204 47 47 LEU CA C 56.433 0.077 1 205 47 47 LEU CB C 41.073 0.027 1 206 47 47 LEU N N 123.092 0.074 1 207 48 48 GLY H H 8.61 0.004 1 208 48 48 GLY C C 172.795 0 1 209 48 48 GLY CA C 45.794 0.082 1 210 48 48 GLY N N 108.782 0.008 1 211 49 49 SER H H 7.411 0.003 1 212 49 49 SER C C 172.33 0 1 213 49 49 SER CA C 56.487 0.013 1 214 49 49 SER CB C 63.959 0.022 1 215 49 49 SER N N 112.184 0.032 1 216 50 50 THR H H 8.423 0.002 1 217 50 50 THR C C 174.001 0.012 1 218 50 50 THR CA C 65.136 0.026 1 219 50 50 THR CB C 68.629 0.041 1 220 50 50 THR N N 116.921 0.039 1 221 51 51 GLN H H 8.772 0.002 1 222 51 51 GLN C C 173.642 0.039 1 223 51 51 GLN CA C 53.298 0.026 1 224 51 51 GLN CB C 32.255 0.095 1 225 51 51 GLN N N 127.304 0.06 1 226 52 52 SER H H 8.248 0.002 1 227 52 52 SER C C 174.901 0 1 228 52 52 SER CA C 57.467 0.01 1 229 52 52 SER CB C 62.73 0.073 1 230 52 52 SER N N 115.514 0.027 1 231 53 53 ILE H H 9.032 0.002 1 232 53 53 ILE C C 174.54 0.007 1 233 53 53 ILE CA C 59.862 0.013 1 234 53 53 ILE CB C 42.092 0.027 1 235 53 53 ILE N N 122.006 0.074 1 236 54 54 SER H H 8.542 0.004 1 237 54 54 SER C C 170.953 0.016 1 238 54 54 SER CA C 57.818 0.011 1 239 54 54 SER CB C 65.706 0.055 1 240 54 54 SER N N 111.678 0.067 1 241 55 55 ARG H H 7.549 0.004 1 242 55 55 ARG C C 174.324 0.003 1 243 55 55 ARG CA C 54.525 0.073 1 244 55 55 ARG CB C 34.436 0.051 1 245 55 55 ARG N N 122.339 0.081 1 246 56 56 VAL H H 9.214 0.006 1 247 56 56 VAL C C 173.034 0 1 248 56 56 VAL CA C 59.878 0.034 1 249 56 56 VAL CB C 36.909 0.047 1 250 56 56 VAL N N 125.792 0.058 1 251 57 57 LYS H H 8.732 0.007 1 252 57 57 LYS C C 174.349 0.007 1 253 57 57 LYS CA C 54.538 0.036 1 254 57 57 LYS CB C 35.84 0.064 1 255 57 57 LYS N N 125.83 0.072 1 256 58 58 LEU H H 9.216 0.006 1 257 58 58 LEU C C 173.998 0 1 258 58 58 LEU CA C 52.387 0.016 1 259 58 58 LEU CB C 42.246 0.034 1 260 58 58 LEU N N 126.178 0.06 1 261 59 59 ASN H H 8.169 0.004 1 262 59 59 ASN C C 174.798 0.005 1 263 59 59 ASN CA C 50.912 0.042 1 264 59 59 ASN CB C 38.732 0.064 1 265 59 59 ASN N N 121.002 0.016 1 266 60 60 TRP H H 9.017 0.002 1 267 60 60 TRP C C 176.632 0.013 1 268 60 60 TRP CA C 58.481 0.077 1 269 60 60 TRP CB C 30.746 0.018 1 270 60 60 TRP N N 124.466 0.052 1 271 61 61 GLU H H 7.729 0.004 1 272 61 61 GLU C C 176.079 0.035 1 273 61 61 GLU CA C 55.291 0.074 1 274 61 61 GLU CB C 27.09 0.049 1 275 61 61 GLU N N 122.061 0.07 1 276 62 62 ASP H H 7.403 0.004 1 277 62 62 ASP C C 176.232 0.051 1 278 62 62 ASP CA C 57.526 0.015 1 279 62 62 ASP CB C 39.782 0.047 1 280 62 62 ASP N N 117.613 0.049 1 281 63 63 ALA H H 7.957 0.004 1 282 63 63 ALA C C 174.272 0 1 283 63 63 ALA CA C 50.524 0.055 1 284 63 63 ALA CB C 15.625 0 1 285 63 63 ALA N N 120.89 0.06 1 286 64 64 TYR H H 7.223 0.004 1 287 64 64 TYR C C 174.668 0 1 288 64 64 TYR CA C 55.071 0 1 289 64 64 TYR CB C 39.353 0 1 290 64 64 TYR N N 117.955 0.027 1 291 65 65 ALA C C 175.861 0 1 292 65 65 ALA CA C 49.879 0 1 293 65 65 ALA CB C 21.77 0 1 294 66 66 THR H H 8.029 0.005 1 295 66 66 THR C C 174.689 0.009 1 296 66 66 THR CA C 62.182 0.034 1 297 66 66 THR CB C 67.999 0.012 1 298 66 66 THR N N 113.992 0.069 1 299 67 67 ALA H H 7.335 0.002 1 300 67 67 ALA C C 175.749 0.002 1 301 67 67 ALA CA C 50.694 0.008 1 302 67 67 ALA CB C 21.488 0.083 1 303 67 67 ALA N N 121.172 0.059 1 304 68 68 TYR H H 7.843 0.002 1 305 68 68 TYR C C 172.286 0.016 1 306 68 68 TYR CA C 56.745 0.005 1 307 68 68 TYR CB C 39.359 0.031 1 308 68 68 TYR N N 117.26 0.04 1 309 69 69 SER H H 9.366 0.002 1 310 69 69 SER C C 173.219 0.019 1 311 69 69 SER CA C 56.616 0.002 1 312 69 69 SER CB C 66.818 0.022 1 313 69 69 SER N N 112.322 0.017 1 314 70 70 ILE H H 9.307 0.002 1 315 70 70 ILE C C 175.739 0.013 1 316 70 70 ILE CA C 58.825 0.073 1 317 70 70 ILE CB C 37.687 0.019 1 318 70 70 ILE N N 121.705 0.061 1 319 71 71 GLN H H 9.469 0.003 1 320 71 71 GLN C C 174.518 0 1 321 71 71 GLN CA C 52.565 0.069 1 322 71 71 GLN CB C 34.449 0.009 1 323 71 71 GLN N N 125.548 0.079 1 324 72 72 VAL H H 9.43 0.004 1 325 72 72 VAL C C 175.115 0.006 1 326 72 72 VAL CA C 58.374 0.018 1 327 72 72 VAL CB C 35.727 0.007 1 328 72 72 VAL N N 112.297 0 1 329 73 73 SER H H 8.452 0.003 1 330 73 73 SER C C 174.993 0.022 1 331 73 73 SER CA C 56.533 0.057 1 332 73 73 SER CB C 65.007 0.071 1 333 73 73 SER N N 113.626 0.073 1 334 74 74 ASN H H 9.379 0.005 1 335 74 74 ASN C C 173.615 0 1 336 74 74 ASN CA C 52.686 0.052 1 337 74 74 ASN CB C 39.777 0.095 1 338 74 74 ASN N N 129.537 0.049 1 339 75 75 ASP H H 7.716 0.005 1 340 75 75 ASP C C 175.394 0.008 1 341 75 75 ASP CA C 55.854 0.009 1 342 75 75 ASP CB C 41.405 0.091 1 343 75 75 ASP N N 121.352 0.075 1 344 76 76 SER H H 8.257 0.004 1 345 76 76 SER C C 175.256 0.039 1 346 76 76 SER CA C 58.746 0.026 1 347 76 76 SER CB C 63.906 0.042 1 348 76 76 SER N N 113.785 0.057 1 349 77 77 GLY H H 8.14 0.005 1 350 77 77 GLY C C 173.766 0.019 1 351 77 77 GLY CA C 44.524 0.094 1 352 77 77 GLY N N 109.557 0.009 1 353 78 78 SER H H 8.423 0.004 1 354 78 78 SER C C 174.281 0.013 1 355 78 78 SER CA C 59.732 0.011 1 356 78 78 SER CB C 63.958 0.045 1 357 78 78 SER N N 112.68 0.013 1 358 79 79 THR H H 7.727 0.002 1 359 79 79 THR C C 171.168 0 1 360 79 79 THR CA C 58.108 0 1 361 79 79 THR CB C 70.354 0 1 362 79 79 THR N N 114.838 0 1 363 80 80 PRO C C 175.697 0 1 364 80 80 PRO CA C 61.544 0 1 365 80 80 PRO CB C 31.081 0 1 366 81 81 THR H H 8.507 0.004 1 367 81 81 THR C C 172.778 0.012 1 368 81 81 THR CA C 62.391 0.097 1 369 81 81 THR CB C 70.746 0.039 1 370 81 81 THR N N 113.737 0.052 1 371 82 82 ASN H H 9.069 0.003 1 372 82 82 ASN C C 173.323 0.003 1 373 82 82 ASN CA C 52.943 0.005 1 374 82 82 ASN CB C 39.276 0.014 1 375 82 82 ASN N N 123.475 0.06 1 376 83 83 TRP H H 8.394 0.004 1 377 83 83 TRP C C 176.391 0.019 1 378 83 83 TRP CA C 55.219 0.032 1 379 83 83 TRP CB C 32.636 0.024 1 380 83 83 TRP N N 123.564 0.068 1 381 84 84 THR H H 9.522 0.002 1 382 84 84 THR C C 174.598 0.011 1 383 84 84 THR CA C 61.494 0.008 1 384 84 84 THR CB C 70.968 0.077 1 385 84 84 THR N N 120.026 0.065 1 386 85 85 THR H H 9.415 0.004 1 387 85 85 THR C C 174.308 0.051 1 388 85 85 THR CA C 64.585 0.011 1 389 85 85 THR CB C 68.951 0.038 1 390 85 85 THR N N 126.649 0.069 1 391 86 86 VAL H H 8.695 0.004 1 392 86 86 VAL C C 174.797 0.006 1 393 86 86 VAL CA C 60.689 0.05 1 394 86 86 VAL CB C 32.636 0.057 1 395 86 86 VAL N N 119.71 0.034 1 396 87 87 TYR H H 7.508 0.005 1 397 87 87 TYR C C 172.961 0.002 1 398 87 87 TYR CA C 58.111 0.04 1 399 87 87 TYR CB C 41.902 0.089 1 400 87 87 TYR N N 121.382 0.041 1 401 88 88 SER H H 7.528 0.002 1 402 88 88 SER C C 170.689 0 1 403 88 88 SER CA C 57.251 0.061 1 404 88 88 SER CB C 65.748 0.033 1 405 88 88 SER N N 121.773 0 1 406 89 89 THR H H 8.025 0.005 1 407 89 89 THR C C 173.328 0 1 408 89 89 THR CA C 59.404 0.004 1 409 89 89 THR CB C 69.855 0.022 1 410 89 89 THR N N 114.117 0.073 1 411 90 90 THR H H 8.498 0.003 1 412 90 90 THR C C 175.666 0 1 413 90 90 THR CA C 62.137 0.019 1 414 90 90 THR CB C 69.164 0.01 1 415 90 90 THR N N 116.027 0.013 1 416 91 91 THR H H 8.957 0.003 1 417 91 91 THR C C 174.898 0.011 1 418 91 91 THR CA C 59.376 0.024 1 419 91 91 THR CB C 68.036 0.003 1 420 91 91 THR N N 116.857 0.024 1 421 92 92 GLY H H 9.608 0.002 1 422 92 92 GLY C C 174.135 0 1 423 92 92 GLY CA C 46.633 0 1 424 92 92 GLY N N 113.889 0.045 1 425 97 97 ASP C C 172.603 0 1 426 98 98 ASP H H 8.803 0.003 1 427 98 98 ASP C C 174.797 0.004 1 428 98 98 ASP CA C 53.184 0.073 1 429 98 98 ASP CB C 41.575 0.031 1 430 98 98 ASP N N 126.552 0.053 1 431 99 99 ILE H H 9.148 0.002 1 432 99 99 ILE C C 174.444 0.011 1 433 99 99 ILE CA C 60.326 0 1 434 99 99 ILE CB C 40.096 0.088 1 435 99 99 ILE N N 128.483 0.054 1 436 100 100 THR H H 8.031 0.004 1 437 100 100 THR C C 173.264 0.006 1 438 100 100 THR CA C 60.084 0.033 1 439 100 100 THR CB C 71.177 0.032 1 440 100 100 THR N N 118.844 0 1 441 101 101 PHE H H 7.956 0.003 1 442 101 101 PHE C C 174.025 0 1 443 101 101 PHE CA C 54.778 0.207 1 444 101 101 PHE CB C 40.239 0.013 1 445 101 101 PHE N N 120.911 0.047 1 446 102 102 ALA H H 8.445 0.003 1 447 102 102 ALA C C 177.252 0 1 448 102 102 ALA CA C 52.856 0.032 1 449 102 102 ALA CB C 18.25 0.01 1 450 102 102 ALA N N 122.21 0.036 1 451 103 103 ALA H H 8.04 0.004 1 452 103 103 ALA C C 178.314 0.007 1 453 103 103 ALA CA C 52.816 0.008 1 454 103 103 ALA CB C 18.102 0.008 1 455 103 103 ALA N N 123.208 0.046 1 456 104 104 THR H H 9.041 0.003 1 457 104 104 THR C C 171.845 0.024 1 458 104 104 THR CA C 60.459 0.026 1 459 104 104 THR CB C 71.452 0.041 1 460 104 104 THR N N 118.84 0.032 1 461 105 105 ASN H H 8.263 0.002 1 462 105 105 ASN C C 175.179 0.007 1 463 105 105 ASN CA C 52.443 0.051 1 464 105 105 ASN CB C 38.23 0.044 1 465 105 105 ASN N N 124.61 0.055 1 466 106 106 ALA H H 9.36 0.002 1 467 106 106 ALA C C 174.422 0.019 1 468 106 106 ALA CA C 52.63 0.047 1 469 106 106 ALA CB C 23.532 0.029 1 470 106 106 ALA N N 125.42 0.042 1 471 107 107 LYS H H 8.071 0.003 1 472 107 107 LYS C C 173.305 0.013 1 473 107 107 LYS CA C 56.59 0.018 1 474 107 107 LYS CB C 35.319 0.011 1 475 107 107 LYS N N 120.321 0.017 1 476 108 108 PHE H H 8.227 0.004 1 477 108 108 PHE C C 176.044 0.004 1 478 108 108 PHE CA C 54.35 0.066 1 479 108 108 PHE CB C 43.323 0.057 1 480 108 108 PHE N N 113.463 0.01 1 481 109 109 VAL H H 8.463 0.001 1 482 109 109 VAL C C 173.298 0.008 1 483 109 109 VAL CA C 60.345 0.048 1 484 109 109 VAL CB C 34.652 0.018 1 485 109 109 VAL N N 119.429 0.064 1 486 110 110 ARG H H 9.914 0.003 1 487 110 110 ARG C C 174.921 0.019 1 488 110 110 ARG CA C 54.445 0.001 1 489 110 110 ARG CB C 37.35 0.049 1 490 110 110 ARG N N 128.151 0.049 1 491 111 111 VAL H H 8.51 0.003 1 492 111 111 VAL C C 173.29 0.002 1 493 111 111 VAL CA C 61.642 0.092 1 494 111 111 VAL CB C 32.684 0.058 1 495 111 111 VAL N N 124.25 0.077 1 496 112 112 TYR H H 9.006 0.002 1 497 112 112 TYR C C 173.17 0.052 1 498 112 112 TYR CA C 56.834 0.015 1 499 112 112 TYR CB C 40.54 0.047 1 500 112 112 TYR N N 130.696 0.053 1 501 113 113 ALA H H 9.216 0.004 1 502 113 113 ALA C C 174.931 0.017 1 503 113 113 ALA CA C 51.53 0.019 1 504 113 113 ALA CB C 19.555 0.047 1 505 113 113 ALA N N 132.684 0.045 1 506 114 114 THR H H 7.984 0.004 1 507 114 114 THR C C 176.55 0.013 1 508 114 114 THR CA C 61.695 0.014 1 509 114 114 THR CB C 70.588 0.039 1 510 114 114 THR N N 106.967 0.06 1 511 115 115 THR H H 7.693 0.004 1 512 115 115 THR C C 173.76 0.013 1 513 115 115 THR CA C 63.328 0.093 1 514 115 115 THR CB C 70.721 0.055 1 515 115 115 THR N N 117.588 0.024 1 516 116 116 ARG H H 8.413 0.003 1 517 116 116 ARG C C 176.692 0.019 1 518 116 116 ARG CA C 55.383 0.086 1 519 116 116 ARG CB C 33.603 0.009 1 520 116 116 ARG N N 128.291 0.056 1 521 117 117 ALA H H 7.483 0.004 1 522 117 117 ALA C C 177.398 0.001 1 523 117 117 ALA CA C 52.742 0.058 1 524 117 117 ALA CB C 18.479 0.066 1 525 117 117 ALA N N 118.463 0.022 1 526 118 118 THR H H 7.194 0.004 1 527 118 118 THR C C 173.314 0 1 528 118 118 THR CA C 59.797 0.067 1 529 118 118 THR CB C 72.834 0.088 1 530 118 118 THR N N 106.61 0.015 1 531 119 119 ALA H H 7.818 0.002 1 532 119 119 ALA C C 176.445 0.019 1 533 119 119 ALA CA C 51.285 0.056 1 534 119 119 ALA CB C 17.625 0.023 1 535 119 119 ALA N N 118.863 0.036 1 536 120 120 TYR H H 6.955 0.003 1 537 120 120 TYR C C 174.044 0.013 1 538 120 120 TYR CA C 55.878 0.025 1 539 120 120 TYR CB C 35.98 0.067 1 540 120 120 TYR N N 119.338 0 1 541 121 121 GLY H H 7.688 0.004 1 542 121 121 GLY C C 168.789 0.019 1 543 121 121 GLY CA C 45.027 0.057 1 544 121 121 GLY N N 115.246 0 1 545 122 122 TYR H H 7.734 0.004 1 546 122 122 TYR C C 175.862 0.006 1 547 122 122 TYR CA C 55.162 0.037 1 548 122 122 TYR CB C 41.76 0.031 1 549 122 122 TYR N N 120.988 0.057 1 550 123 123 SER H H 8.933 0.004 1 551 123 123 SER C C 172.399 0 1 552 123 123 SER CA C 55.901 0.008 1 553 123 123 SER CB C 63.335 0.021 1 554 123 123 SER N N 113.351 0.011 1 555 124 124 LEU H H 7.55 0.003 1 556 124 124 LEU C C 175.321 0 1 557 124 124 LEU CA C 53.215 0.031 1 558 124 124 LEU CB C 47.144 0.014 1 559 124 124 LEU N N 126.052 0.073 1 560 125 125 TRP H H 8.985 0.003 1 561 125 125 TRP C C 178.62 0 1 562 125 125 TRP CA C 57.891 0.086 1 563 125 125 TRP CB C 30.705 0.081 1 564 125 125 TRP N N 123.446 0.06 1 565 126 126 GLU H H 7.546 0.002 1 566 126 126 GLU C C 173.353 0.011 1 567 126 126 GLU CA C 55.1 0.048 1 568 126 126 GLU CB C 38.161 0.093 1 569 126 126 GLU N N 115.092 0.041 1 570 127 127 PHE H H 8.833 0.004 1 571 127 127 PHE C C 172.64 0.026 1 572 127 127 PHE CA C 53.316 0.089 1 573 127 127 PHE CB C 40.064 0.043 1 574 127 127 PHE N N 126.018 0.022 1 575 128 128 GLU H H 9.299 0.003 1 576 128 128 GLU C C 175.758 0.026 1 577 128 128 GLU CA C 53.623 0.035 1 578 128 128 GLU CB C 32.933 0.063 1 579 128 128 GLU N N 123.34 0 1 580 129 129 VAL H H 7.111 0.003 1 581 129 129 VAL C C 172.076 0.006 1 582 129 129 VAL CA C 61.015 0.044 1 583 129 129 VAL CB C 35.864 0.056 1 584 129 129 VAL N N 119.354 0 1 585 130 130 TYR H H 9.263 0.004 1 586 130 130 TYR C C 174.708 0.001 1 587 130 130 TYR CA C 56.45 0.021 1 588 130 130 TYR CB C 43.065 0.068 1 589 130 130 TYR N N 123.004 0.08 1 590 131 131 GLY H H 9.021 0.002 1 591 131 131 GLY C C 179.495 0 1 592 131 131 GLY CA C 46.73 0 1 593 131 131 GLY N N 114.752 0.035 1 stop_ save_