data_36097 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of FLN IG21 domain in complex with C-terminal peptide of beta-2 ; _BMRB_accession_number 36097 _BMRB_flat_file_name bmr36097.str _Entry_type original _Submission_date 2017-06-07 _Accession_date 2017-08-23 _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 Chatterjee D. . . 2 Lu L. Z. . 3 Bhattacharjya S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 293 "13C chemical shifts" 159 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-18 original BMRB . stop_ _Original_release_date 2017-08-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of FLN IG21 domain in complex with C-terminal peptide of beta-2 ; _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 Chatterjee D. . . 2 Lu L. Z. . 3 Bhattachrjya S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'FLN IG21 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'FLN IG21 domain' _Molecular_mass 11716.865 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; PLFKSATTTVMNGASGSGAS GSGGAHKVRAGGPGLERAEA GVPAEFSIWTREAGAGGLAI AVEGPSKAEISFEDRKDGSC GVAYVVQEPGDYEVSVKFNE EHIPDSPFVVPVASPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 LEU 3 3 PHE 4 4 LYS 5 5 SER 6 6 ALA 7 7 THR 8 8 THR 9 9 THR 10 10 VAL 11 11 MET 12 12 ASN 13 13 GLY 14 14 ALA 15 15 SER 16 16 GLY 17 17 SER 18 18 GLY 19 19 ALA 20 20 SER 21 21 GLY 22 22 SER 23 23 GLY 24 24 GLY 25 25 ALA 26 26 HIS 27 27 LYS 28 28 VAL 29 29 ARG 30 30 ALA 31 31 GLY 32 32 GLY 33 33 PRO 34 34 GLY 35 35 LEU 36 36 GLU 37 37 ARG 38 38 ALA 39 39 GLU 40 40 ALA 41 41 GLY 42 42 VAL 43 43 PRO 44 44 ALA 45 45 GLU 46 46 PHE 47 47 SER 48 48 ILE 49 49 TRP 50 50 THR 51 51 ARG 52 52 GLU 53 53 ALA 54 54 GLY 55 55 ALA 56 56 GLY 57 57 GLY 58 58 LEU 59 59 ALA 60 60 ILE 61 61 ALA 62 62 VAL 63 63 GLU 64 64 GLY 65 65 PRO 66 66 SER 67 67 LYS 68 68 ALA 69 69 GLU 70 70 ILE 71 71 SER 72 72 PHE 73 73 GLU 74 74 ASP 75 75 ARG 76 76 LYS 77 77 ASP 78 78 GLY 79 79 SER 80 80 CYS 81 81 GLY 82 82 VAL 83 83 ALA 84 84 TYR 85 85 VAL 86 86 VAL 87 87 GLN 88 88 GLU 89 89 PRO 90 90 GLY 91 91 ASP 92 92 TYR 93 93 GLU 94 94 VAL 95 95 SER 96 96 VAL 97 97 LYS 98 98 PHE 99 99 ASN 100 100 GLU 101 101 GLU 102 102 HIS 103 103 ILE 104 104 PRO 105 105 ASP 106 106 SER 107 107 PRO 108 108 PHE 109 109 VAL 110 110 VAL 111 111 PRO 112 112 VAL 113 113 ALA 114 114 SER 115 115 PRO 116 116 SER 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'FLNA, FLN, FLN1' 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 150 . mM pH 6.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LEU H H 7.776 0.008 . 2 2 2 LEU HA H 4.154 0 . 3 2 2 LEU HB2 H 1.374 0 . 4 2 2 LEU HG H 1.196 0 . 5 2 2 LEU HD1 H 0.634 0 . 6 2 2 LEU CA C 54.709 0 . 7 2 2 LEU CB C 44.977 0 . 8 2 2 LEU N N 121.044 0 . 9 5 5 SER H H 8.169 0.114 . 10 5 5 SER HA H 4.476 0 . 11 5 5 SER HB2 H 3.867 0 . 12 5 5 SER CA C 58.994 0 . 13 5 5 SER CB C 64.546 0 . 14 5 5 SER N N 115.328 0.015 . 15 6 6 ALA H H 8.651 0.004 . 16 6 6 ALA HA H 4.867 0 . 17 6 6 ALA HB H 1.278 0 . 18 6 6 ALA CA C 52.04 0 . 19 6 6 ALA CB C 23.64 0 . 20 6 6 ALA N N 126.49 0.008 . 21 7 7 THR H H 8.839 0.002 . 22 7 7 THR HA H 5.216 0.213 . 23 7 7 THR HG2 H 0.864 0.003 . 24 7 7 THR CA C 61.788 0 . 25 7 7 THR CB C 71.055 0 . 26 7 7 THR N N 115.75 0.128 . 27 8 8 THR H H 8.74 0.012 . 28 8 8 THR HA H 5.374 0 . 29 8 8 THR HG2 H 0.504 0 . 30 8 8 THR CA C 61.053 0 . 31 8 8 THR CB C 70.429 0.037 . 32 8 8 THR N N 117.313 0.033 . 33 11 11 MET H H 8.4 0.002 . 34 11 11 MET HA H 4.278 0 . 35 11 11 MET HB2 H 1.703 0 . 36 11 11 MET HG2 H 3.127 0 . 37 11 11 MET CA C 57.005 0 . 38 11 11 MET CB C 31.379 0 . 39 11 11 MET N N 121.97 0 . 40 14 14 ALA H H 8.231 0.002 . 41 14 14 ALA HA H 4.278 0 . 42 14 14 ALA HB H 1.305 0 . 43 14 14 ALA CA C 52.917 0 . 44 14 14 ALA CB C 20.049 0 . 45 14 14 ALA N N 123.486 0 . 46 15 15 SER H H 8.322 0.001 . 47 15 15 SER HA H 4.312 0 . 48 15 15 SER HB2 H 3.838 0 . 49 15 15 SER CA C 59.237 0 . 50 15 15 SER CB C 64.413 0 . 51 15 15 SER N N 115.273 0.007 . 52 16 16 GLY H H 8.399 0.004 . 53 16 16 GLY HA2 H 3.906 0 . 54 16 16 GLY CA C 45.976 0 . 55 16 16 GLY N N 110.611 0.029 . 56 17 17 SER H H 8.204 0.006 . 57 17 17 SER HA H 4.5 0 . 58 17 17 SER HB2 H 3.902 0 . 59 17 17 SER CA C 58.932 0 . 60 17 17 SER CB C 64.631 0 . 61 17 17 SER N N 115.188 0.002 . 62 18 18 GLY H H 8.33 0.001 . 63 18 18 GLY HA2 H 3.908 0 . 64 18 18 GLY CA C 45.98 0 . 65 18 18 GLY N N 110.901 0.004 . 66 19 19 ALA H H 8.096 0.002 . 67 19 19 ALA HA H 4.305 0 . 68 19 19 ALA HB H 1.292 0 . 69 19 19 ALA CA C 53.063 0 . 70 19 19 ALA CB C 19.976 0 . 71 19 19 ALA N N 123.73 0 . 72 20 20 SER H H 8.321 0.001 . 73 20 20 SER HA H 4.313 0 . 74 20 20 SER HB2 H 3.836 0 . 75 20 20 SER CA C 59.236 0 . 76 20 20 SER CB C 64.411 0 . 77 20 20 SER N N 115.272 0.006 . 78 21 21 GLY H H 8.37 0.002 . 79 21 21 GLY HA2 H 3.922 0 . 80 21 21 GLY CA C 46.05 0 . 81 21 21 GLY N N 110.861 0.013 . 82 22 22 SER H H 8.204 0.005 . 83 22 22 SER HA H 4.502 0 . 84 22 22 SER HB2 H 3.906 0 . 85 22 22 SER CA C 58.914 0 . 86 22 22 SER CB C 64.626 0 . 87 22 22 SER N N 115.191 0.01 . 88 23 23 GLY H H 8.525 0.001 . 89 23 23 GLY HA2 H 3.908 0 . 90 23 23 GLY CA C 45.976 0 . 91 23 23 GLY N N 110.834 0.006 . 92 24 24 GLY H H 8.384 0.009 . 93 24 24 GLY HA2 H 4.619 0 . 94 24 24 GLY HA3 H 3.81 0 . 95 24 24 GLY CA C 46.123 0 . 96 24 24 GLY N N 108.051 0.008 . 97 25 25 ALA H H 8.774 0.015 . 98 25 25 ALA HA H 5.031 0 . 99 25 25 ALA HB H 1.579 0 . 100 25 25 ALA CA C 56.299 0 . 101 25 25 ALA CB C 20.099 0 . 102 25 25 ALA N N 121.945 0.004 . 103 26 26 HIS H H 8.365 0.003 . 104 26 26 HIS HA H 4.401 0 . 105 26 26 HIS HB2 H 3.237 0 . 106 26 26 HIS CA C 59.177 0 . 107 26 26 HIS CB C 28.909 0 . 108 26 26 HIS N N 110.719 0.015 . 109 27 27 LYS H H 7.753 0.002 . 110 27 27 LYS HA H 4.237 0 . 111 27 27 LYS HG2 H 1.456 0 . 112 27 27 LYS CA C 55.28 0 . 113 27 27 LYS CB C 33.147 0 . 114 27 27 LYS N N 116.609 0.009 . 115 28 28 VAL H H 7.378 0.002 . 116 28 28 VAL HA H 4.25 0 . 117 28 28 VAL HB H 1.949 0 . 118 28 28 VAL HG1 H 0.853 0 . 119 28 28 VAL HG2 H 0.21 0 . 120 28 28 VAL CA C 63.343 0 . 121 28 28 VAL CB C 32.182 0 . 122 28 28 VAL N N 123.534 0 . 123 29 29 ARG H H 7.875 0.002 . 124 29 29 ARG HA H 5.086 0 . 125 29 29 ARG HB2 H 1.853 0 . 126 29 29 ARG HG2 H 1.607 0 . 127 29 29 ARG HD2 H 3.141 0 . 128 29 29 ARG HD3 H 2.853 0 . 129 29 29 ARG CA C 54.582 0 . 130 29 29 ARG CB C 35.089 0 . 131 29 29 ARG N N 123.451 0.003 . 132 30 30 ALA H H 8.839 0.017 . 133 30 30 ALA HA H 5.675 0 . 134 30 30 ALA HB H 1.264 0 . 135 30 30 ALA CA C 51.063 0 . 136 30 30 ALA CB C 24.298 0 . 137 30 30 ALA N N 124.457 0 . 138 31 31 GLY H H 8.625 0.004 . 139 31 31 GLY HA2 H 4.182 0 . 140 31 31 GLY CA C 46.77 0 . 141 31 31 GLY N N 106.269 0.005 . 142 32 32 GLY H H 7.572 0.009 . 143 32 32 GLY HA2 H 4.305 0 . 144 32 32 GLY HA3 H 3.401 0 . 145 32 32 GLY CA C 45.529 0 . 146 32 32 GLY N N 105.439 0 . 147 34 34 GLY H H 8.711 0.005 . 148 34 34 GLY HA2 H 4.276 0 . 149 34 34 GLY HA3 H 3.769 0 . 150 34 34 GLY CA C 45.02 0 . 151 34 34 GLY N N 106.56 0.021 . 152 35 35 LEU H H 8.256 0.008 . 153 35 35 LEU HA H 5.346 0 . 154 35 35 LEU HB2 H 2.36 0 . 155 35 35 LEU CA C 54.728 0 . 156 35 35 LEU CB C 42.156 0 . 157 35 35 LEU N N 120.249 0.004 . 158 38 38 ALA H H 7.964 0.024 . 159 38 38 ALA HA H 4.249 0 . 160 38 38 ALA HB H 1.382 0 . 161 38 38 ALA CA C 51.565 0 . 162 38 38 ALA CB C 23.619 0 . 163 38 38 ALA N N 121.682 0.012 . 164 39 39 GLU H H 9.232 0.002 . 165 39 39 GLU HA H 4.552 0 . 166 39 39 GLU HB2 H 1.675 0 . 167 39 39 GLU HG2 H 2.072 0 . 168 39 39 GLU CA C 54.623 0 . 169 39 39 GLU CB C 33.629 0 . 170 39 39 GLU N N 120.763 0 . 171 40 40 ALA H H 8.378 0.003 . 172 40 40 ALA HA H 3.62 0 . 173 40 40 ALA HB H 1.004 0 . 174 40 40 ALA CA C 53.912 0 . 175 40 40 ALA CB C 18.153 0 . 176 40 40 ALA N N 127.486 0.031 . 177 41 41 GLY H H 8.669 0.015 . 178 41 41 GLY HA2 H 4.086 0 . 179 41 41 GLY HA3 H 3.36 0 . 180 41 41 GLY CA C 46.075 0 . 181 41 41 GLY N N 108.41 0.013 . 182 42 42 VAL H H 7.636 0.005 . 183 42 42 VAL HA H 4.387 0 . 184 42 42 VAL HB H 1.935 0 . 185 42 42 VAL HG1 H 0.675 0 . 186 42 42 VAL CA C 59.646 0 . 187 42 42 VAL CB C 34.765 0 . 188 42 42 VAL N N 122.839 0 . 189 44 44 ALA H H 8.971 0.003 . 190 44 44 ALA HA H 4.524 0 . 191 44 44 ALA HB H 0.648 0 . 192 44 44 ALA CA C 50.799 0 . 193 44 44 ALA CB C 20.56 0 . 194 44 44 ALA N N 131.517 0.004 . 195 45 45 GLU H H 8.342 0.002 . 196 45 45 GLU HA H 4.524 0 . 197 45 45 GLU HG2 H 1.977 0 . 198 45 45 GLU CA C 55.545 0 . 199 45 45 GLU CB C 34.14 0 . 200 45 45 GLU N N 118.846 0.077 . 201 47 47 SER H H 9.25 0.006 . 202 47 47 SER HA H 4.675 0 . 203 47 47 SER HB2 H 3.552 0 . 204 47 47 SER CA C 57.383 0 . 205 47 47 SER CB C 66.19 0 . 206 47 47 SER N N 123.045 0.085 . 207 49 49 TRP H H 9.576 0.002 . 208 49 49 TRP HA H 4.743 0 . 209 49 49 TRP HB2 H 3.196 0 . 210 49 49 TRP HD1 H 7.318 0 . 211 49 49 TRP HE1 H 8.538 0 . 212 49 49 TRP CA C 59.4 0 . 213 49 49 TRP CB C 30.708 0 . 214 49 49 TRP N N 128.551 0.072 . 215 50 50 THR H H 8.427 0.006 . 216 50 50 THR HA H 4.88 0 . 217 50 50 THR HG2 H 0.867 0 . 218 50 50 THR CA C 62.48 0 . 219 50 50 THR CB C 69.977 0 . 220 50 50 THR N N 114.14 0.122 . 221 53 53 ALA H H 7.63 0.002 . 222 53 53 ALA HA H 3.922 0 . 223 53 53 ALA HB H 0.648 0 . 224 53 53 ALA CA C 53.706 0 . 225 53 53 ALA CB C 21.801 0 . 226 53 53 ALA N N 120.979 0 . 227 54 54 GLY H H 7.488 0.004 . 228 54 54 GLY HA2 H 4.168 0 . 229 54 54 GLY HA3 H 3.743 0 . 230 54 54 GLY CA C 44.987 0 . 231 54 54 GLY N N 105.299 0.038 . 232 55 55 ALA H H 8.179 0.007 . 233 55 55 ALA HA H 4.374 0 . 234 55 55 ALA HB H 1.292 0 . 235 55 55 ALA CA C 52.462 0 . 236 55 55 ALA CB C 20.5 0 . 237 55 55 ALA N N 122.162 0.011 . 238 56 56 GLY H H 8.183 0.001 . 239 56 56 GLY HA2 H 3.826 0 . 240 56 56 GLY HA3 H 3.565 0 . 241 56 56 GLY CA C 46.697 0 . 242 56 56 GLY N N 108.34 0.008 . 243 57 57 GLY H H 8.699 0.005 . 244 57 57 GLY HA2 H 4.88 0 . 245 57 57 GLY HA3 H 4.127 0 . 246 57 57 GLY CA C 45.522 0 . 247 57 57 GLY N N 111.878 0.001 . 248 58 58 LEU H H 8.025 0.007 . 249 58 58 LEU HA H 3.853 0 . 250 58 58 LEU HB2 H 1.73 0 . 251 58 58 LEU HG H 1.497 0 . 252 58 58 LEU HD1 H 0.771 0 . 253 58 58 LEU CA C 55.75 0 . 254 58 58 LEU CB C 43.06 0 . 255 58 58 LEU N N 121.548 0 . 256 59 59 ALA H H 9.06 0.005 . 257 59 59 ALA HA H 5.127 0 . 258 59 59 ALA HB H 1.168 0 . 259 59 59 ALA CA C 51.515 0 . 260 59 59 ALA CB C 23.129 0 . 261 59 59 ALA N N 128.039 0.118 . 262 60 60 ILE H H 8.634 0.005 . 263 60 60 ILE HA H 5.113 0 . 264 60 60 ILE HG12 H 0.84 0 . 265 60 60 ILE CA C 59.738 0 . 266 60 60 ILE CB C 41.207 0 . 267 60 60 ILE N N 124.014 0 . 268 61 61 ALA H H 8.824 0.012 . 269 61 61 ALA HA H 5.483 0 . 270 61 61 ALA HB H 1.292 0 . 271 61 61 ALA CA C 50.885 0 . 272 61 61 ALA CB C 23.48 0 . 273 61 61 ALA N N 127.294 0 . 274 62 62 VAL H H 8.891 0.003 . 275 62 62 VAL HA H 5.456 0 . 276 62 62 VAL HB H 1.292 0 . 277 62 62 VAL HG1 H 0.634 0 . 278 62 62 VAL HG2 H 0.429 0 . 279 62 62 VAL CA C 61.882 0 . 280 62 62 VAL CB C 35.016 0 . 281 62 62 VAL N N 119.823 0 . 282 63 63 GLU H H 9.264 0.003 . 283 63 63 GLU HA H 4.866 0 . 284 63 63 GLU HB2 H 1.903 0 . 285 63 63 GLU HG2 H 2.109 0 . 286 63 63 GLU CA C 54.507 0 . 287 63 63 GLU CB C 34.724 0 . 288 63 63 GLU N N 129.068 0.007 . 289 64 64 GLY H H 8.739 0.009 . 290 64 64 GLY HA2 H 3.839 0 . 291 64 64 GLY CA C 46.891 0 . 292 64 64 GLY N N 110.939 0 . 293 66 66 SER H H 7.387 0.012 . 294 66 66 SER HA H 4.237 0 . 295 66 66 SER CA C 58.551 0 . 296 66 66 SER CB C 66.322 0 . 297 66 66 SER N N 110.061 0 . 298 67 67 LYS H H 8.22 0.001 . 299 67 67 LYS HA H 3.976 0 . 300 67 67 LYS HB2 H 1.634 0 . 301 67 67 LYS HG2 H 1.209 0 . 302 67 67 LYS CA C 57.006 0 . 303 67 67 LYS CB C 33.504 0 . 304 67 67 LYS N N 120.612 0.002 . 305 68 68 ALA H H 8.726 0.022 . 306 68 68 ALA HA H 4.393 0.487 . 307 68 68 ALA HB H 1.104 0.018 . 308 68 68 ALA CA C 51.492 0 . 309 68 68 ALA CB C 21.265 0 . 310 68 68 ALA N N 128.25 0.124 . 311 69 69 GLU H H 8.298 0.003 . 312 69 69 GLU HA H 4.867 0 . 313 69 69 GLU HB2 H 1.785 0 . 314 69 69 GLU HG2 H 2.155 0 . 315 69 69 GLU CA C 56.101 0 . 316 69 69 GLU CB C 31.292 0 . 317 69 69 GLU N N 122.413 0 . 318 71 71 SER H H 8.833 0.006 . 319 71 71 SER HA H 5.415 0 . 320 71 71 SER HB2 H 3.316 0 . 321 71 71 SER HB3 H 2.767 0 . 322 71 71 SER CA C 57.817 0 . 323 71 71 SER CB C 66.715 0 . 324 71 71 SER N N 115.526 0 . 325 72 72 PHE H H 8.388 0.007 . 326 72 72 PHE HA H 4.941 0.295 . 327 72 72 PHE HB2 H 2.961 0.094 . 328 72 72 PHE HB3 H 2.708 0.019 . 329 72 72 PHE HD1 H 7.006 0 . 330 72 72 PHE CA C 57.302 0 . 331 72 72 PHE CB C 43.181 0 . 332 72 72 PHE N N 120.713 0.325 . 333 73 73 GLU H H 8.642 0.015 . 334 73 73 GLU HA H 4.414 0 . 335 73 73 GLU HB2 H 1.629 0 . 336 73 73 GLU HG2 H 1.848 0 . 337 73 73 GLU CA C 55.316 0 . 338 73 73 GLU CB C 33.621 0 . 339 73 73 GLU N N 123.933 0.006 . 340 77 77 ASP H H 8.739 0.007 . 341 77 77 ASP HA H 4.743 0 . 342 77 77 ASP HB2 H 2.712 0 . 343 77 77 ASP CA C 53.845 0 . 344 77 77 ASP CB C 39.504 0 . 345 77 77 ASP N N 120.439 0.013 . 346 78 78 GLY H H 8.444 0.011 . 347 78 78 GLY HA2 H 4.249 0 . 348 78 78 GLY HA3 H 3.837 0 . 349 78 78 GLY CA C 46.05 0 . 350 78 78 GLY N N 108.492 0.01 . 351 79 79 SER H H 8.06 0.002 . 352 79 79 SER HA H 4.316 0 . 353 79 79 SER HB2 H 3.781 0 . 354 79 79 SER CA C 58.972 0 . 355 79 79 SER CB C 64.492 0 . 356 79 79 SER N N 115.361 0.002 . 357 82 82 VAL H H 8.34 0.007 . 358 82 82 VAL HA H 4.456 0 . 359 82 82 VAL HG1 H 0.36 0 . 360 82 82 VAL HG2 H -0.078 0 . 361 82 82 VAL CA C 60.86 0 . 362 82 82 VAL CB C 34.446 0 . 363 82 82 VAL N N 124.118 0 . 364 83 83 ALA H H 8.474 0.001 . 365 83 83 ALA HA H 5.292 0 . 366 83 83 ALA HB H 0.943 0 . 367 83 83 ALA CA C 50.683 0 . 368 83 83 ALA CB C 22.736 0 . 369 83 83 ALA N N 127.11 0.002 . 370 84 84 TYR H H 8.699 0.007 . 371 84 84 TYR HA H 4.894 0 . 372 84 84 TYR HB2 H 2.565 0 . 373 84 84 TYR CA C 55.518 0 . 374 84 84 TYR CB C 43.559 0 . 375 84 84 TYR N N 117.895 0.003 . 376 85 85 VAL H H 8.258 0.003 . 377 85 85 VAL HA H 4.278 0 . 378 85 85 VAL HB H 1.675 0 . 379 85 85 VAL HG1 H 0.538 0 . 380 85 85 VAL CA C 61.079 0 . 381 85 85 VAL CB C 35.732 0 . 382 85 85 VAL N N 117.997 0.007 . 383 86 86 VAL H H 8.682 0.003 . 384 86 86 VAL HA H 4.223 0 . 385 86 86 VAL CA C 58.976 0 . 386 86 86 VAL CB C 33.875 0 . 387 86 86 VAL N N 121.174 0 . 388 87 87 GLN H H 7.822 0.006 . 389 87 87 GLN HA H 4.647 0 . 390 87 87 GLN HB2 H 1.771 0 . 391 87 87 GLN HG2 H 2.237 0 . 392 87 87 GLN HE21 H 6.894 0 . 393 87 87 GLN CA C 57.151 0 . 394 87 87 GLN CB C 31.073 0 . 395 87 87 GLN N N 117.576 0 . 396 90 90 GLY H H 9.086 0.006 . 397 90 90 GLY HA2 H 4.25 0 . 398 90 90 GLY HA3 H 3.25 0 . 399 90 90 GLY CA C 47.031 0 . 400 90 90 GLY N N 102.692 0 . 401 92 92 TYR H H 8.765 0.016 . 402 92 92 TYR HA H 5.031 0 . 403 92 92 TYR HB2 H 2.812 0 . 404 92 92 TYR HB3 H 2.456 0 . 405 92 92 TYR HD1 H 6.757 0 . 406 92 92 TYR CA C 56.709 0 . 407 92 92 TYR CB C 41.136 0 . 408 92 92 TYR N N 121.882 0 . 409 93 93 GLU H H 9.138 0.009 . 410 93 93 GLU HA H 5.031 0 . 411 93 93 GLU HB2 H 1.917 0 . 412 93 93 GLU HG2 H 2.136 0 . 413 93 93 GLU CA C 55.463 0 . 414 93 93 GLU CB C 33.106 0 . 415 93 93 GLU N N 120.232 0.022 . 416 94 94 VAL H H 9.734 0.012 . 417 94 94 VAL HA H 5.236 0 . 418 94 94 VAL HB H 1.894 0 . 419 94 94 VAL HG1 H 0.525 0 . 420 94 94 VAL CA C 61.766 0 . 421 94 94 VAL CB C 33.206 0 . 422 94 94 VAL N N 130.565 0.005 . 423 95 95 SER H H 9.675 0.003 . 424 95 95 SER HA H 4.88 0 . 425 95 95 SER HB2 H 3.728 0 . 426 95 95 SER CA C 57.449 0 . 427 95 95 SER CB C 66.127 0 . 428 95 95 SER N N 122.611 0.019 . 429 96 96 VAL H H 9.327 0.004 . 430 96 96 VAL HA H 5.154 0 . 431 96 96 VAL HB H 2.072 0 . 432 96 96 VAL HG1 H 0.908 0 . 433 96 96 VAL CA C 62.004 0 . 434 96 96 VAL CB C 34.456 0 . 435 96 96 VAL N N 124.56 0.002 . 436 97 97 LYS H H 8.888 0.003 . 437 97 97 LYS HA H 5.099 0 . 438 97 97 LYS HB2 H 1.401 0 . 439 97 97 LYS CA C 54.582 0 . 440 97 97 LYS CB C 37.571 0 . 441 97 97 LYS N N 123.59 0 . 442 98 98 PHE H H 9.05 0.009 . 443 98 98 PHE HA H 5.086 0 . 444 98 98 PHE HB2 H 2.809 0 . 445 98 98 PHE HB3 H 2.411 0 . 446 98 98 PHE HD1 H 7.459 0 . 447 98 98 PHE CA C 56.493 0 . 448 98 98 PHE CB C 43.843 0 . 449 98 98 PHE N N 123.231 0.008 . 450 99 99 ASN H H 9.32 0.01 . 451 99 99 ASN HA H 4.278 0 . 452 99 99 ASN HB2 H 2.716 0 . 453 99 99 ASN HB3 H 2.935 0 . 454 99 99 ASN CA C 54.682 0 . 455 99 99 ASN CB C 36.815 0 . 456 99 99 ASN N N 128.486 0 . 457 100 100 GLU H H 8.864 0.004 . 458 100 100 GLU HA H 3.401 0 . 459 100 100 GLU HB2 H 1.922 0 . 460 100 100 GLU HG2 H 2.1 0 . 461 100 100 GLU CA C 58.419 0 . 462 100 100 GLU CB C 27.437 0 . 463 100 100 GLU N N 105.597 0.005 . 464 101 101 GLU H H 7.461 0.009 . 465 101 101 GLU HA H 4.689 0 . 466 101 101 GLU HB2 H 1.963 0 . 467 101 101 GLU HG2 H 2.305 0 . 468 101 101 GLU CA C 54.947 0 . 469 101 101 GLU CB C 33.395 0 . 470 101 101 GLU N N 119.92 0 . 471 102 102 HIS H H 8.76 0.002 . 472 102 102 HIS HA H 4.689 0 . 473 102 102 HIS CA C 59.692 0 . 474 102 102 HIS CB C 33.117 0 . 475 102 102 HIS N N 123.119 0.001 . 476 103 103 ILE H H 8.024 0.003 . 477 103 103 ILE HA H 4.401 0 . 478 103 103 ILE HB H 2.113 0 . 479 103 103 ILE CA C 61.284 0 . 480 103 103 ILE CB C 35.7 0 . 481 103 103 ILE N N 118.004 0 . 482 105 105 ASP H H 7.992 0.006 . 483 105 105 ASP HA H 3.812 0 . 484 105 105 ASP HB2 H 3.278 0 . 485 105 105 ASP CA C 57.375 0 . 486 105 105 ASP CB C 40.313 0 . 487 105 105 ASP N N 114.791 0.005 . 488 106 106 SER H H 7.405 0.012 . 489 106 106 SER HA H 3.728 0 . 490 106 106 SER CA C 55.326 0 . 491 106 106 SER CB C 63.781 0 . 492 106 106 SER N N 111.905 0.005 . 493 108 108 PHE H H 9.303 0.004 . 494 108 108 PHE HA H 5.182 0 . 495 108 108 PHE HB2 H 2.867 0 . 496 108 108 PHE HD1 H 7.195 0 . 497 108 108 PHE CA C 57.091 0 . 498 108 108 PHE CB C 41.002 0 . 499 108 108 PHE N N 121.463 0 . 500 109 109 VAL H H 8.723 0.007 . 501 109 109 VAL HA H 4.661 0 . 502 109 109 VAL HB H 1.894 0 . 503 109 109 VAL HG1 H 0.785 0 . 504 109 109 VAL CA C 63.092 0 . 505 109 109 VAL CB C 32.022 0 . 506 109 109 VAL N N 124.573 0.007 . 507 110 110 VAL H H 9.436 0.007 . 508 110 110 VAL HA H 4.552 0 . 509 110 110 VAL HB H 1.812 0 . 510 110 110 VAL HG1 H 0.703 0 . 511 110 110 VAL CA C 60.203 0 . 512 110 110 VAL CB C 35.746 0 . 513 110 110 VAL N N 131.986 0 . 514 112 112 VAL H H 9.099 0.01 . 515 112 112 VAL HA H 4.963 0 . 516 112 112 VAL HB H 2.305 0 . 517 112 112 VAL HG1 H 0.73 0 . 518 112 112 VAL HG2 H 0.483 0 . 519 112 112 VAL CA C 62.247 0 . 520 112 112 VAL CB C 32.282 0 . 521 112 112 VAL N N 126.199 0.001 . 522 113 113 ALA H H 8.494 0.007 . 523 113 113 ALA HA H 4.441 0 . 524 113 113 ALA HB H 1.497 0 . 525 113 113 ALA CA C 51.647 0 . 526 113 113 ALA CB C 22.12 0 . 527 113 113 ALA N N 131.622 0 . 528 114 114 SER H H 8.613 0.003 . 529 114 114 SER HA H 4.634 0 . 530 114 114 SER HB2 H 3.812 0 . 531 114 114 SER CA C 58.086 0 . 532 114 114 SER CB C 63.489 0 . 533 114 114 SER N N 116.195 0.012 . 534 116 116 SER H H 8.036 0.015 . 535 116 116 SER HA H 4.195 0 . 536 116 116 SER HB2 H 3.798 0 . 537 116 116 SER CA C 60.532 0 . 538 116 116 SER CB C 65.635 0 . 539 116 116 SER N N 122.538 0 . stop_ save_