data_27609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C, and 15N backbone assignment of Fibronectin type III 13 ; _BMRB_accession_number 27609 _BMRB_flat_file_name bmr27609.str _Entry_type original _Submission_date 2018-09-13 _Accession_date 2018-09-13 _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 Zhong Xueyin . . 2 Arnolds Oliver . . 3 Krenczyk Oktavian . . 4 Gajewski Jana . . 5 Puetz Stefanie . . 6 Herrmann Christian . . 7 Stoll Raphael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 84 "13C chemical shifts" 230 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-04 update BMRB 'update entry citation' 2018-10-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27610 'FN III 14 module' stop_ _Original_release_date 2018-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure in solution of fibronectin type III-domain 14 reveals its synergistic heparin binding site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30260627 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhong Xueyin . . 2 Arnolds Oliver . . 3 Krenczyk Oktavian . . 4 Gajewski Jana . . 5 Puetz Stefanie . . 6 Herrmann Christian . . 7 Stoll Raphael . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 57 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6045 _Page_last 6049 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FN III 13 module' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FNIII13 $FNIII13 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_FNIII13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FNIII13 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MGHHHHHHAENLYFQGHMLE NVSPPRRARVTDATETTITI SWRTKTETITGFQVDAVPAN GQTPIQRTIKPDVRSYTITG LQPGTDYKIYLYTLNDNARS SPVVIDASTAI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 ALA 10 GLU 11 ASN 12 LEU 13 TYR 14 PHE 15 GLN 16 GLY 17 HIS 18 MET 19 LEU 20 GLU 21 ASN 22 VAL 23 SER 24 PRO 25 PRO 26 ARG 27 ARG 28 ALA 29 ARG 30 VAL 31 THR 32 ASP 33 ALA 34 THR 35 GLU 36 THR 37 THR 38 ILE 39 THR 40 ILE 41 SER 42 TRP 43 ARG 44 THR 45 LYS 46 THR 47 GLU 48 THR 49 ILE 50 THR 51 GLY 52 PHE 53 GLN 54 VAL 55 ASP 56 ALA 57 VAL 58 PRO 59 ALA 60 ASN 61 GLY 62 GLN 63 THR 64 PRO 65 ILE 66 GLN 67 ARG 68 THR 69 ILE 70 LYS 71 PRO 72 ASP 73 VAL 74 ARG 75 SER 76 TYR 77 THR 78 ILE 79 THR 80 GLY 81 LEU 82 GLN 83 PRO 84 GLY 85 THR 86 ASP 87 TYR 88 LYS 89 ILE 90 TYR 91 LEU 92 TYR 93 THR 94 LEU 95 ASN 96 ASP 97 ASN 98 ALA 99 ARG 100 SER 101 SER 102 PRO 103 VAL 104 VAL 105 ILE 106 ASP 107 ALA 108 SER 109 THR 110 ALA 111 ILE 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 $FNIII13 Human 9606 Eukaryota Metazoa Homo sapiens 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 $FNIII13 'recombinant technology' . Escherichia coli . pET-19 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 $FNIII13 1 mM '[U-13C; U-15N]' NaCl 137 mM 'natural abundance' KCl 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.4 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.163 . M pH 7.4 . pH pressure 1 . atm temperature 298 . 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 HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D CBCA(CO)NH' 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 FNIII13 _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 21 21 ASN C C 172.849 . 1 2 22 22 VAL H H 8.005 0.006 1 3 22 22 VAL C C 174.912 0.021 1 4 22 22 VAL CA C 61.271 0.015 1 5 22 22 VAL CB C 33.255 . 1 6 22 22 VAL N N 121.809 0.037 1 7 23 23 SER H H 9.375 0.016 1 8 23 23 SER C C 172.592 . 1 9 23 23 SER CA C 58.244 . 1 10 23 23 SER N N 124.953 0.094 1 11 25 25 PRO C C 174.208 . 1 12 25 25 PRO CA C 63.079 0.0 1 13 25 25 PRO CB C 32.690 . 1 14 26 26 ARG H H 8.738 0.002 1 15 26 26 ARG C C 174.737 0.019 1 16 26 26 ARG CA C 54.577 0.012 1 17 26 26 ARG CB C 33.564 . 1 18 26 26 ARG N N 117.422 0.052 1 19 27 27 ARG H H 8.801 0.002 1 20 27 27 ARG C C 174.767 0.01 1 21 27 27 ARG CA C 55.944 0.017 1 22 27 27 ARG CB C 28.982 . 1 23 27 27 ARG N N 117.308 0.04 1 24 28 28 ALA H H 8.289 0.004 1 25 28 28 ALA C C 178.196 0.002 1 26 28 28 ALA CA C 51.876 0.007 1 27 28 28 ALA CB C 20.280 . 1 28 28 28 ALA N N 121.266 0.051 1 29 29 29 ARG H H 9.080 0.003 1 30 29 29 ARG C C 174.282 0.005 1 31 29 29 ARG CA C 54.771 0.012 1 32 29 29 ARG CB C 33.548 . 1 33 29 29 ARG N N 119.601 0.088 1 34 30 30 VAL H H 8.707 0.001 1 35 30 30 VAL C C 177.423 0.006 1 36 30 30 VAL CA C 62.498 0.015 1 37 30 30 VAL CB C 32.774 . 1 38 30 30 VAL N N 121.483 0.116 1 39 31 31 THR H H 9.106 0.002 1 40 31 31 THR C C 174.468 0.009 1 41 31 31 THR CA C 62.060 0.035 1 42 31 31 THR CB C 68.812 . 1 43 31 31 THR N N 119.158 0.073 1 44 32 32 ASP H H 7.749 0.001 1 45 32 32 ASP C C 172.846 . 1 46 32 32 ASP CA C 54.704 . 1 47 32 32 ASP N N 120.243 0.147 1 48 33 33 ALA C C 176.837 . 1 49 34 34 THR H H 9.034 0.002 1 50 34 34 THR C C 174.609 0.008 1 51 34 34 THR CA C 60.312 0.003 1 52 34 34 THR CB C 70.936 . 1 53 34 34 THR N N 114.233 0.044 1 54 35 35 GLU H H 9.481 0.004 1 55 35 35 GLU C C 175.553 . 1 56 35 35 GLU CA C 60.121 0.0 1 57 35 35 GLU N N 119.629 0.031 1 58 36 36 THR C C 174.121 . 1 59 37 37 THR H H 7.128 0.003 1 60 37 37 THR C C 172.467 0.001 1 61 37 37 THR CA C 58.962 0.009 1 62 37 37 THR CB C 72.833 . 1 63 37 37 THR N N 110.823 0.058 1 64 38 38 ILE H H 7.945 0.003 1 65 38 38 ILE C C 174.666 . 1 66 38 38 ILE CA C 61.603 0.001 1 67 38 38 ILE CB C 44.117 . 1 68 38 38 ILE N N 118.797 0.041 1 69 39 39 THR H H 9.197 0.003 1 70 39 39 THR C C 173.565 0.01 1 71 39 39 THR CA C 62.148 0.016 1 72 39 39 THR CB C 70.283 . 1 73 39 39 THR N N 125.431 0.074 1 74 40 40 ILE H H 8.886 0.002 1 75 40 40 ILE C C 174.197 . 1 76 40 40 ILE CA C 58.555 0.017 1 77 40 40 ILE CB C 42.874 . 1 78 40 40 ILE N N 120.259 0.077 1 79 41 41 SER H H 9.074 0.003 1 80 41 41 SER C C 172.964 . 1 81 41 41 SER CA C 57.082 0.039 1 82 41 41 SER CB C 66.932 . 1 83 41 41 SER N N 115.152 0.049 1 84 42 42 TRP H H 7.882 0.003 1 85 42 42 TRP C C 172.756 . 1 86 42 42 TRP CA C 57.874 0.0 1 87 42 42 TRP CB C 30.971 . 1 88 42 42 TRP N N 119.094 0.056 1 89 43 43 ARG H H 8.901 0.004 1 90 43 43 ARG C C 175.612 0.004 1 91 43 43 ARG CA C 53.927 0.012 1 92 43 43 ARG CB C 34.514 . 1 93 43 43 ARG N N 116.031 0.061 1 94 44 44 THR H H 8.560 0.006 1 95 44 44 THR C C 175.430 . 1 96 44 44 THR CA C 60.491 . 1 97 44 44 THR N N 111.030 0.083 1 98 46 46 THR C C 173.455 . 1 99 47 47 GLU H H 8.063 0.011 1 100 47 47 GLU C C 175.433 0.003 1 101 47 47 GLU CA C 55.465 0.012 1 102 47 47 GLU CB C 31.609 . 1 103 47 47 GLU N N 124.854 0.091 1 104 48 48 THR H H 8.367 0.007 1 105 48 48 THR CA C 63.949 0.019 1 106 48 48 THR CB C 68.685 . 1 107 48 48 THR N N 118.351 0.165 1 108 49 49 ILE H H 7.757 0.011 1 109 49 49 ILE C C 176.380 0.009 1 110 49 49 ILE CA C 60.632 0.004 1 111 49 49 ILE CB C 43.117 . 1 112 49 49 ILE N N 122.977 0.077 1 113 50 50 THR H H 9.198 0.003 1 114 50 50 THR C C 174.875 0.015 1 115 50 50 THR CA C 61.888 0.002 1 116 50 50 THR CB C 69.755 . 1 117 50 50 THR N N 112.209 0.048 1 118 51 51 GLY H H 7.454 0.002 1 119 51 51 GLY C C 179.241 0.002 1 120 51 51 GLY CA C 45.073 0.008 1 121 51 51 GLY N N 109.558 0.096 1 122 52 52 PHE H H 8.320 0.002 1 123 52 52 PHE CA C 56.417 0.015 1 124 52 52 PHE CB C 42.248 . 1 125 52 52 PHE N N 113.426 0.062 1 126 53 53 GLN H H 8.875 0.003 1 127 53 53 GLN C C 173.521 0.003 1 128 53 53 GLN CA C 54.225 0.009 1 129 53 53 GLN CB C 32.315 . 1 130 53 53 GLN N N 122.178 0.058 1 131 54 54 VAL H H 8.971 0.003 1 132 54 54 VAL C C 173.190 0.011 1 133 54 54 VAL CA C 59.451 0.01 1 134 54 54 VAL CB C 35.344 . 1 135 54 54 VAL N N 124.800 0.169 1 136 55 55 ASP H H 9.280 0.002 1 137 55 55 ASP C C 174.891 0.006 1 138 55 55 ASP CA C 52.668 0.001 1 139 55 55 ASP CB C 43.487 . 1 140 55 55 ASP N N 126.770 0.052 1 141 56 56 ALA H H 9.728 0.005 1 142 56 56 ALA C C 175.599 0.0 1 143 56 56 ALA CA C 50.631 0.001 1 144 56 56 ALA CB C 19.862 . 1 145 56 56 ALA N N 126.403 0.036 1 146 57 57 VAL H H 9.561 0.004 1 147 57 57 VAL C C 174.852 . 1 148 57 57 VAL CA C 60.163 . 1 149 57 57 VAL N N 125.874 0.058 1 150 58 58 PRO CA C 64.519 . 1 151 58 58 PRO CB C 32.476 . 1 152 59 59 ALA H H 8.706 0.002 1 153 59 59 ALA CA C 53.865 0.012 1 154 59 59 ALA CB C 19.350 . 1 155 59 59 ALA N N 117.187 0.046 1 156 60 60 ASN H H 7.501 0.002 1 157 60 60 ASN HD21 H 6.885 0.002 1 158 60 60 ASN HD22 H 7.547 0.002 1 159 60 60 ASN C C 176.697 0.0 1 160 60 60 ASN CA C 52.752 0.004 1 161 60 60 ASN CB C 38.008 . 1 162 60 60 ASN N N 112.668 0.089 1 163 60 60 ASN ND2 N 110.588 0.095 1 164 61 61 GLY H H 7.799 0.002 1 165 61 61 GLY C C 174.828 . 1 166 61 61 GLY CA C 45.975 0.039 1 167 61 61 GLY N N 106.561 0.049 1 168 62 62 GLN H H 7.600 0.005 1 169 62 62 GLN C C 174.878 0.008 1 170 62 62 GLN CA C 56.133 0.007 1 171 62 62 GLN CB C 29.260 . 1 172 62 62 GLN N N 117.851 0.036 1 173 63 63 THR H H 7.941 0.004 1 174 63 63 THR C C 172.469 . 1 175 63 63 THR CA C 61.675 . 1 176 63 63 THR N N 115.350 0.037 1 177 64 64 PRO CA C 63.070 0.0 1 178 64 64 PRO CB C 33.345 . 1 179 65 65 ILE H H 8.728 0.001 1 180 65 65 ILE C C 171.182 . 1 181 65 65 ILE CA C 60.996 0.004 1 182 65 65 ILE CB C 40.176 . 1 183 65 65 ILE N N 123.713 0.043 1 184 66 66 GLN H H 8.741 0.003 1 185 66 66 GLN HE21 H 6.519 0.005 1 186 66 66 GLN HE22 H 8.280 0.007 1 187 66 66 GLN C C 176.209 . 1 188 66 66 GLN CA C 55.189 0.004 1 189 66 66 GLN CB C 33.501 . 1 190 66 66 GLN N N 126.690 0.107 1 191 66 66 GLN NE2 N 114.397 0.094 1 192 67 67 ARG H H 9.185 0.002 1 193 67 67 ARG C C 174.391 0.004 1 194 67 67 ARG CA C 53.822 0.007 1 195 67 67 ARG CB C 34.072 . 1 196 67 67 ARG N N 123.685 0.053 1 197 68 68 THR H H 8.572 0.006 1 198 68 68 THR C C 173.867 0.008 1 199 68 68 THR CA C 62.299 0.004 1 200 68 68 THR CB C 70.093 . 1 201 68 68 THR N N 118.814 0.038 1 202 69 69 ILE H H 9.016 0.002 1 203 69 69 ILE C C 176.235 . 1 204 69 69 ILE CA C 60.291 0.03 1 205 69 69 ILE CB C 41.911 . 1 206 69 69 ILE N N 125.705 0.056 1 207 70 70 LYS H H 8.702 0.006 1 208 70 70 LYS C C 175.199 . 1 209 70 70 LYS CA C 56.178 . 1 210 70 70 LYS N N 126.516 0.041 1 211 71 71 PRO CA C 62.392 0.001 1 212 71 71 PRO CB C 31.722 . 1 213 72 72 ASP H H 8.432 0.001 1 214 72 72 ASP C C 175.727 . 1 215 72 72 ASP CA C 53.834 0.005 1 216 72 72 ASP CB C 40.225 . 1 217 72 72 ASP N N 124.219 0.053 1 218 73 73 VAL H H 7.222 0.004 1 219 73 73 VAL C C 176.341 0.004 1 220 73 73 VAL CA C 61.761 0.007 1 221 73 73 VAL CB C 30.701 . 1 222 73 73 VAL N N 116.777 0.074 1 223 74 74 ARG H H 8.397 0.009 1 224 74 74 ARG C C 174.603 0.04 1 225 74 74 ARG CA C 52.566 0.013 1 226 74 74 ARG CB C 33.565 . 1 227 74 74 ARG N N 120.400 0.079 1 228 75 75 SER H H 6.848 0.003 1 229 75 75 SER C C 173.269 0.009 1 230 75 75 SER CA C 57.083 0.001 1 231 75 75 SER CB C 64.976 . 1 232 75 75 SER N N 112.199 0.14 1 233 76 76 TYR H H 9.196 0.003 1 234 76 76 TYR C C 172.839 0.013 1 235 76 76 TYR CA C 58.931 0.004 1 236 76 76 TYR CB C 43.196 . 1 237 76 76 TYR N N 123.762 0.033 1 238 77 77 THR H H 7.863 0.005 1 239 77 77 THR C C 171.721 0.001 1 240 77 77 THR CA C 62.123 0.006 1 241 77 77 THR CB C 69.454 . 1 242 77 77 THR N N 125.711 0.064 1 243 78 78 ILE H H 9.316 0.001 1 244 78 78 ILE C C 175.177 0.008 1 245 78 78 ILE CA C 61.842 . 1 246 78 78 ILE N N 129.093 0.1 1 247 79 79 THR H H 7.911 0.007 1 248 79 79 THR C C 174.436 0.003 1 249 79 79 THR CA C 60.001 0.001 1 250 79 79 THR CB C 70.885 . 1 251 79 79 THR N N 115.967 0.07 1 252 80 80 GLY H H 8.829 0.002 1 253 80 80 GLY C C 175.458 0.006 1 254 80 80 GLY CA C 46.002 0.014 1 255 80 80 GLY N N 105.485 0.04 1 256 81 81 LEU H H 8.234 0.003 1 257 81 81 LEU C C 175.126 0.009 1 258 81 81 LEU CA C 53.491 0.003 1 259 81 81 LEU CB C 48.178 . 1 260 81 81 LEU N N 118.567 0.037 1 261 82 82 GLN H H 8.065 0.002 1 262 82 82 GLN C C 174.184 . 1 263 82 82 GLN CA C 52.815 . 1 264 82 82 GLN N N 118.178 0.043 1 265 83 83 PRO CA C 63.454 . 1 266 83 83 PRO CB C 33.299 . 1 267 84 84 GLY H H 8.254 0.002 1 268 84 84 GLY C C 174.638 0.005 1 269 84 84 GLY CA C 48.254 0.006 1 270 84 84 GLY N N 114.165 0.055 1 271 85 85 THR H H 8.358 0.002 1 272 85 85 THR C C 171.247 0.008 1 273 85 85 THR CA C 62.955 0.005 1 274 85 85 THR CB C 71.883 . 1 275 85 85 THR N N 116.544 0.028 1 276 86 86 ASP H H 8.208 0.005 1 277 86 86 ASP C C 174.386 0.009 1 278 86 86 ASP CA C 54.190 0.004 1 279 86 86 ASP CB C 41.356 . 1 280 86 86 ASP N N 125.092 0.062 1 281 87 87 TYR H H 9.300 0.004 1 282 87 87 TYR C C 175.977 . 1 283 87 87 TYR CA C 58.021 0.005 1 284 87 87 TYR CB C 43.151 . 1 285 87 87 TYR N N 119.447 0.084 1 286 88 88 LYS H H 8.571 0.004 1 287 88 88 LYS C C 174.919 0.013 1 288 88 88 LYS CA C 55.823 0.011 1 289 88 88 LYS CB C 34.463 . 1 290 88 88 LYS N N 122.845 0.075 1 291 89 89 ILE H H 9.235 0.005 1 292 89 89 ILE C C 173.853 0.004 1 293 89 89 ILE CA C 59.542 0.011 1 294 89 89 ILE CB C 38.502 . 1 295 89 89 ILE N N 125.656 0.111 1 296 90 90 TYR H H 9.502 0.004 1 297 90 90 TYR C C 173.481 0.004 1 298 90 90 TYR CA C 56.566 0.003 1 299 90 90 TYR CB C 40.613 . 1 300 90 90 TYR N N 127.004 0.05 1 301 91 91 LEU H H 8.604 0.002 1 302 91 91 LEU C C 174.327 0.002 1 303 91 91 LEU CA C 53.347 0.019 1 304 91 91 LEU CB C 45.439 . 1 305 91 91 LEU N N 124.846 0.055 1 306 92 92 TYR H H 9.128 0.005 1 307 92 92 TYR C C 176.013 0.004 1 308 92 92 TYR CA C 55.635 0.008 1 309 92 92 TYR CB C 41.614 . 1 310 92 92 TYR N N 121.409 0.165 1 311 93 93 THR H H 8.826 0.004 1 312 93 93 THR C C 173.350 . 1 313 93 93 THR CA C 62.906 0.01 1 314 93 93 THR CB C 69.338 . 1 315 93 93 THR N N 120.438 0.054 1 316 94 94 LEU H H 8.273 0.002 1 317 94 94 LEU C C 175.127 . 1 318 94 94 LEU CA C 53.522 0.001 1 319 94 94 LEU N N 124.108 0.085 1 320 95 95 ASN H H 8.054 0.003 1 321 95 95 ASN C C 177.017 . 1 322 95 95 ASN CA C 55.749 . 1 323 95 95 ASN N N 121.924 0.069 1 324 97 97 ASN H H 8.323 0.007 1 325 97 97 ASN HD21 H 7.993 0.002 1 326 97 97 ASN HD22 H 6.700 0.001 1 327 97 97 ASN C C 174.057 0.006 1 328 97 97 ASN CA C 54.047 0.018 1 329 97 97 ASN CB C 38.693 . 1 330 97 97 ASN N N 119.724 0.056 1 331 97 97 ASN ND2 N 112.917 0.07 1 332 98 98 ALA H H 8.002 0.004 1 333 98 98 ALA C C 175.658 0.005 1 334 98 98 ALA CA C 51.489 0.028 1 335 98 98 ALA CB C 19.489 . 1 336 98 98 ALA N N 124.071 0.089 1 337 99 99 ARG H H 8.452 0.012 1 338 99 99 ARG C C 175.843 0.004 1 339 99 99 ARG CA C 54.205 0.003 1 340 99 99 ARG CB C 34.982 . 1 341 99 99 ARG N N 119.886 0.035 1 342 100 100 SER H H 9.053 0.01 1 343 100 100 SER C C 175.333 . 1 344 100 100 SER CA C 58.598 0.018 1 345 100 100 SER CB C 66.961 . 1 346 100 100 SER N N 119.202 0.026 1 347 101 101 SER H H 8.737 0.004 1 348 101 101 SER C C 173.478 . 1 349 101 101 SER CA C 58.470 0.0 1 350 101 101 SER N N 115.616 0.036 1 351 102 102 PRO C C 177.726 . 1 352 102 102 PRO CA C 62.934 . 1 353 103 103 VAL H H 8.458 0.004 1 354 103 103 VAL C C 173.881 0.001 1 355 103 103 VAL CA C 61.657 0.007 1 356 103 103 VAL CB C 33.311 . 1 357 103 103 VAL N N 119.428 0.08 1 358 104 104 VAL H H 8.105 0.004 1 359 104 104 VAL C C 176.160 0.001 1 360 104 104 VAL CA C 60.938 0.022 1 361 104 104 VAL CB C 32.980 . 1 362 104 104 VAL N N 124.935 0.078 1 363 105 105 ILE H H 9.351 0.003 1 364 105 105 ILE C C 174.479 0.008 1 365 105 105 ILE CA C 59.985 0.024 1 366 105 105 ILE CB C 42.343 . 1 367 105 105 ILE N N 128.828 0.043 1 368 106 106 ASP H H 8.428 0.005 1 369 106 106 ASP C C 174.878 0.003 1 370 106 106 ASP CA C 54.633 0.001 1 371 106 106 ASP CB C 42.494 . 1 372 106 106 ASP N N 126.095 0.085 1 373 107 107 ALA H H 8.689 0.003 1 374 107 107 ALA C C 175.281 0.0 1 375 107 107 ALA CA C 51.653 0.006 1 376 107 107 ALA CB C 25.299 . 1 377 107 107 ALA N N 124.575 0.064 1 378 108 108 SER H H 8.293 0.005 1 379 108 108 SER C C 174.948 0.001 1 380 108 108 SER CA C 57.479 0.001 1 381 108 108 SER CB C 65.876 . 1 382 108 108 SER N N 114.238 0.035 1 383 109 109 THR H H 8.922 0.003 1 384 109 109 THR C C 175.567 0.004 1 385 109 109 THR CA C 60.613 0.009 1 386 109 109 THR CB C 70.315 . 1 387 109 109 THR N N 113.619 0.055 1 388 110 110 ALA H H 7.429 0.001 1 389 110 110 ALA C C 175.921 0.007 1 390 110 110 ALA CA C 51.465 0.002 1 391 110 110 ALA CB C 19.852 . 1 392 110 110 ALA N N 123.219 0.063 1 393 111 111 ILE H H 7.503 0.006 1 394 111 111 ILE CA C 63.341 . 1 395 111 111 ILE N N 121.621 0.043 1 stop_ save_