data_36026 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human Gelsolin protein domain 1 at pH 5.0 ; _BMRB_accession_number 36026 _BMRB_flat_file_name bmr36026.str _Entry_type original _Submission_date 2016-10-26 _Accession_date 2016-11-10 _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 Fan J. S. . 2 Yang D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 608 "13C chemical shifts" 114 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-15 update BMRB 'update entry citation' 2017-10-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 36027 'Solution structure of human Gelsolin protein domain 1 at pH 7.3' stop_ _Original_release_date 2016-11-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis for pH-mediated Regulation of F-actin Severing by Gelsolin Domain 1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28349924 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fan Jing-Song S. . 2 Goh Honzhen . . 3 Ding Ke . . 4 Xue Bo . . 5 Robinson Robert C. . 6 Yang Daiwen . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 45230 _Page_last 45230 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Gelsolin protein domain 1' _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 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14973.815 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; EHPEFLKAGKEPGLQIWRVE KFDLVPVPTNLYGDFFTGDA YVILKTVQLRNGNLQYDLHY WLGNECSQDESGAAAIFTVQ LDDYLNGRAVQHREVQGFES ATFLGYFKSGLKYKKGGVAS GFKHVVPNEVVVQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 HIS 3 3 PRO 4 4 GLU 5 5 PHE 6 6 LEU 7 7 LYS 8 8 ALA 9 9 GLY 10 10 LYS 11 11 GLU 12 12 PRO 13 13 GLY 14 14 LEU 15 15 GLN 16 16 ILE 17 17 TRP 18 18 ARG 19 19 VAL 20 20 GLU 21 21 LYS 22 22 PHE 23 23 ASP 24 24 LEU 25 25 VAL 26 26 PRO 27 27 VAL 28 28 PRO 29 29 THR 30 30 ASN 31 31 LEU 32 32 TYR 33 33 GLY 34 34 ASP 35 35 PHE 36 36 PHE 37 37 THR 38 38 GLY 39 39 ASP 40 40 ALA 41 41 TYR 42 42 VAL 43 43 ILE 44 44 LEU 45 45 LYS 46 46 THR 47 47 VAL 48 48 GLN 49 49 LEU 50 50 ARG 51 51 ASN 52 52 GLY 53 53 ASN 54 54 LEU 55 55 GLN 56 56 TYR 57 57 ASP 58 58 LEU 59 59 HIS 60 60 TYR 61 61 TRP 62 62 LEU 63 63 GLY 64 64 ASN 65 65 GLU 66 66 CYS 67 67 SER 68 68 GLN 69 69 ASP 70 70 GLU 71 71 SER 72 72 GLY 73 73 ALA 74 74 ALA 75 75 ALA 76 76 ILE 77 77 PHE 78 78 THR 79 79 VAL 80 80 GLN 81 81 LEU 82 82 ASP 83 83 ASP 84 84 TYR 85 85 LEU 86 86 ASN 87 87 GLY 88 88 ARG 89 89 ALA 90 90 VAL 91 91 GLN 92 92 HIS 93 93 ARG 94 94 GLU 95 95 VAL 96 96 GLN 97 97 GLY 98 98 PHE 99 99 GLU 100 100 SER 101 101 ALA 102 102 THR 103 103 PHE 104 104 LEU 105 105 GLY 106 106 TYR 107 107 PHE 108 108 LYS 109 109 SER 110 110 GLY 111 111 LEU 112 112 LYS 113 113 TYR 114 114 LYS 115 115 LYS 116 116 GLY 117 117 GLY 118 118 VAL 119 119 ALA 120 120 SER 121 121 GLY 122 122 PHE 123 123 LYS 124 124 HIS 125 125 VAL 126 126 VAL 127 127 PRO 128 128 ASN 129 129 GLU 130 130 VAL 131 131 VAL 132 132 VAL 133 133 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens GSN 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.65 mM 13C, 15N gelsolin domain 1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.65 mM '[U-13C; U-15N]' Acetate 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 8.7 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.13 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name XPLOR-NIH _Version . loop_ _Vendor _Address _Electronic_address 'C.D. Schwieters, J.J. Kuszewski' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_13C_15N_edited_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C_15N_edited NOESY' _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 . M pH 5.0 0.1 pH pressure 1 0.01 atm temperature 298 0.1 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912 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_ _Software_label $software_1 $software_2 $software_3 stop_ loop_ _Experiment_label '4D 13C_15N_edited NOESY' 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 HIS H H 8.320 0.000 1 2 2 2 HIS HD2 H 7.058 0.000 1 3 2 2 HIS CD2 C 120.449 0.000 1 4 2 2 HIS N N 125.466 0.000 1 5 4 4 GLU H H 10.198 0.013 1 6 4 4 GLU HA H 4.209 0.000 1 7 4 4 GLU HB3 H 1.819 0.000 2 8 4 4 GLU N N 120.413 0.011 1 9 5 5 PHE H H 7.998 0.002 1 10 5 5 PHE HA H 4.094 0.009 1 11 5 5 PHE HB2 H 2.142 0.003 2 12 5 5 PHE HB3 H 2.632 0.002 2 13 5 5 PHE HD1 H 6.604 0.001 3 14 5 5 PHE HD2 H 6.604 0.001 3 15 5 5 PHE HE1 H 6.795 0.018 3 16 5 5 PHE HE2 H 6.795 0.018 3 17 5 5 PHE CD1 C 129.623 0.049 3 18 5 5 PHE CD2 C 129.623 0.049 3 19 5 5 PHE CE1 C 130.714 0.004 3 20 5 5 PHE CE2 C 130.714 0.004 3 21 5 5 PHE N N 119.235 0.011 1 22 6 6 LEU H H 7.373 0.010 1 23 6 6 LEU HA H 4.196 0.017 1 24 6 6 LEU HB2 H 1.748 0.004 2 25 6 6 LEU HB3 H 1.587 0.034 2 26 6 6 LEU HD1 H 0.925 0.006 2 27 6 6 LEU HD2 H 0.919 0.001 2 28 6 6 LEU N N 115.938 0.011 1 29 7 7 LYS H H 7.282 0.010 1 30 7 7 LYS HA H 4.316 0.002 1 31 7 7 LYS HB2 H 2.121 0.003 2 32 7 7 LYS HB3 H 1.909 0.003 2 33 7 7 LYS HG2 H 1.434 0.000 2 34 7 7 LYS HG3 H 1.553 0.000 2 35 7 7 LYS N N 114.398 0.008 1 36 8 8 ALA H H 8.079 0.011 1 37 8 8 ALA HA H 4.569 0.006 1 38 8 8 ALA HB H 1.381 0.005 1 39 8 8 ALA CB C 20.097 0.019 1 40 8 8 ALA N N 123.742 0.010 1 41 9 9 GLY H H 9.476 0.001 1 42 9 9 GLY HA2 H 3.724 0.022 2 43 9 9 GLY HA3 H 4.240 0.004 2 44 9 9 GLY N N 110.163 0.012 1 45 10 10 LYS H H 8.212 0.002 1 46 10 10 LYS HA H 4.272 0.013 1 47 10 10 LYS HB2 H 1.769 0.003 2 48 10 10 LYS HB3 H 1.881 0.012 2 49 10 10 LYS HG2 H 1.289 0.000 2 50 10 10 LYS HG3 H 1.480 0.000 2 51 10 10 LYS N N 118.139 0.010 1 52 11 11 GLU H H 8.217 0.001 1 53 11 11 GLU HA H 4.800 0.000 1 54 11 11 GLU HB2 H 2.034 0.000 2 55 11 11 GLU HG3 H 2.165 0.000 2 56 11 11 GLU N N 116.083 0.015 1 57 12 12 PRO HA H 3.963 0.007 1 58 12 12 PRO HB2 H 2.157 0.000 2 59 12 12 PRO HB3 H 1.911 0.000 2 60 13 13 GLY H H 8.739 0.002 1 61 13 13 GLY HA2 H 3.732 0.004 2 62 13 13 GLY HA3 H 4.474 0.012 2 63 13 13 GLY N N 110.874 0.014 1 64 14 14 LEU H H 8.316 0.004 1 65 14 14 LEU HA H 4.978 0.012 1 66 14 14 LEU HB2 H 1.763 0.011 2 67 14 14 LEU HB3 H 1.028 0.006 2 68 14 14 LEU HG H 0.881 0.000 1 69 14 14 LEU HD1 H 0.181 0.006 2 70 14 14 LEU HD2 H 0.359 0.008 2 71 14 14 LEU N N 122.311 0.018 1 72 15 15 GLN H H 8.486 0.001 1 73 15 15 GLN HA H 4.486 0.006 1 74 15 15 GLN HB2 H 0.899 0.000 2 75 15 15 GLN HB3 H 1.654 0.000 2 76 15 15 GLN HG2 H 2.215 0.023 2 77 15 15 GLN HG3 H 1.997 0.001 2 78 15 15 GLN HE21 H 7.529 0.004 2 79 15 15 GLN HE22 H 8.041 0.000 2 80 15 15 GLN N N 124.568 0.013 1 81 16 16 ILE H H 6.901 0.002 1 82 16 16 ILE HA H 4.970 0.007 1 83 16 16 ILE HB H 1.135 0.012 1 84 16 16 ILE HG2 H 0.901 0.003 1 85 16 16 ILE HD1 H 0.199 0.006 1 86 16 16 ILE CG2 C 17.294 0.027 1 87 16 16 ILE CD1 C 13.490 0.020 1 88 16 16 ILE N N 119.145 0.005 1 89 17 17 TRP H H 9.968 0.003 1 90 17 17 TRP HA H 5.415 0.009 1 91 17 17 TRP HB3 H 2.928 0.008 2 92 17 17 TRP HD1 H 6.436 0.007 1 93 17 17 TRP HE1 H 11.087 0.004 1 94 17 17 TRP HE3 H 7.615 0.009 1 95 17 17 TRP HZ2 H 7.094 0.005 1 96 17 17 TRP HH2 H 6.749 0.018 1 97 17 17 TRP CD1 C 124.888 0.000 1 98 17 17 TRP CE3 C 123.619 0.000 1 99 17 17 TRP CZ2 C 112.841 0.027 1 100 17 17 TRP CH2 C 123.898 0.029 1 101 17 17 TRP N N 127.020 0.011 1 102 18 18 ARG H H 9.782 0.010 1 103 18 18 ARG HA H 4.518 0.010 1 104 18 18 ARG HB2 H 1.482 0.000 2 105 18 18 ARG HB3 H 2.021 0.000 2 106 18 18 ARG HG2 H 1.526 0.003 2 107 18 18 ARG HG3 H 0.947 0.000 2 108 18 18 ARG N N 124.561 0.014 1 109 19 19 VAL H H 8.344 0.004 1 110 19 19 VAL HA H 4.019 0.020 1 111 19 19 VAL HB H 2.067 0.006 1 112 19 19 VAL HG1 H 0.861 0.010 2 113 19 19 VAL HG2 H 0.956 0.013 2 114 19 19 VAL N N 126.674 0.011 1 115 20 20 GLU H H 8.458 0.002 1 116 20 20 GLU HA H 4.726 0.008 1 117 20 20 GLU HB2 H 1.971 0.015 2 118 20 20 GLU HB3 H 2.086 0.005 2 119 20 20 GLU HG3 H 2.262 0.000 2 120 20 20 GLU N N 128.615 0.024 1 121 21 21 LYS H H 8.800 0.001 1 122 21 21 LYS HB2 H 1.723 0.000 2 123 21 21 LYS N N 124.028 0.030 1 124 22 22 PHE H H 8.094 0.003 1 125 22 22 PHE HB2 H 2.888 0.009 2 126 22 22 PHE HB3 H 3.447 0.001 2 127 22 22 PHE HD1 H 7.238 0.009 3 128 22 22 PHE HD2 H 7.238 0.009 3 129 22 22 PHE HE1 H 7.058 0.000 3 130 22 22 PHE HE2 H 7.058 0.000 3 131 22 22 PHE HZ H 6.886 0.000 1 132 22 22 PHE CD1 C 131.939 0.000 3 133 22 22 PHE CD2 C 131.939 0.000 3 134 22 22 PHE CE1 C 129.323 0.000 3 135 22 22 PHE CE2 C 129.323 0.000 3 136 22 22 PHE CZ C 129.627 0.000 1 137 22 22 PHE N N 112.087 0.031 1 138 23 23 ASP H H 7.615 0.006 1 139 23 23 ASP HA H 4.703 0.004 1 140 23 23 ASP HB2 H 2.633 0.001 2 141 23 23 ASP N N 117.143 0.027 1 142 24 24 LEU H H 7.943 0.002 1 143 24 24 LEU HA H 4.621 0.006 1 144 24 24 LEU HB2 H 0.603 0.000 2 145 24 24 LEU HD1 H -0.067 0.011 2 146 24 24 LEU HD2 H 0.222 0.009 2 147 24 24 LEU CD1 C 24.747 0.013 2 148 24 24 LEU CD2 C 24.205 0.018 2 149 24 24 LEU N N 117.970 0.034 1 150 25 25 VAL H H 9.029 0.003 1 151 25 25 VAL HA H 4.819 0.002 1 152 25 25 VAL HB H 2.029 0.000 1 153 25 25 VAL HG1 H 0.911 0.003 2 154 25 25 VAL HG2 H 1.023 0.002 2 155 25 25 VAL CG1 C 21.071 0.000 2 156 25 25 VAL CG2 C 20.714 0.024 2 157 25 25 VAL N N 122.746 0.023 1 158 26 26 PRO HA H 4.453 0.014 1 159 26 26 PRO HB3 H 2.247 0.000 2 160 27 27 VAL H H 8.259 0.007 1 161 27 27 VAL HA H 4.437 0.000 1 162 27 27 VAL HB H 1.871 0.000 1 163 27 27 VAL HG1 H 1.194 0.007 2 164 27 27 VAL HG2 H 1.149 0.001 2 165 27 27 VAL CG1 C 23.925 0.042 2 166 27 27 VAL CG2 C 20.369 0.025 2 167 27 27 VAL N N 127.250 0.021 1 168 28 28 PRO HA H 4.489 0.000 1 169 28 28 PRO HB2 H 1.907 0.001 2 170 28 28 PRO HB3 H 2.338 0.010 2 171 29 29 THR H H 8.264 0.000 1 172 29 29 THR HA H 2.766 0.016 1 173 29 29 THR HB H 3.702 0.001 1 174 29 29 THR HG2 H 0.978 0.005 1 175 29 29 THR CG2 C 22.048 0.028 1 176 29 29 THR N N 114.850 0.007 1 177 30 30 ASN H H 8.315 0.004 1 178 30 30 ASN HA H 4.377 0.000 1 179 30 30 ASN HB2 H 2.629 0.004 2 180 30 30 ASN HB3 H 2.804 0.000 2 181 30 30 ASN N N 116.856 0.012 1 182 31 31 LEU H H 7.926 0.005 1 183 31 31 LEU HA H 4.406 0.006 1 184 31 31 LEU HB2 H 1.706 0.001 2 185 31 31 LEU HB3 H 1.571 0.026 2 186 31 31 LEU HD1 H 0.738 0.004 2 187 31 31 LEU HD2 H 0.907 0.015 2 188 31 31 LEU CD1 C 22.669 0.013 2 189 31 31 LEU CD2 C 25.499 0.000 2 190 31 31 LEU N N 119.010 0.017 1 191 32 32 TYR H H 7.317 0.002 1 192 32 32 TYR HA H 4.113 0.006 1 193 32 32 TYR HB2 H 2.765 0.007 2 194 32 32 TYR HB3 H 3.254 0.012 2 195 32 32 TYR HD1 H 6.889 0.004 3 196 32 32 TYR HD2 H 6.889 0.004 3 197 32 32 TYR HE1 H 6.869 0.000 3 198 32 32 TYR HE2 H 6.869 0.000 3 199 32 32 TYR CD1 C 131.455 0.011 3 200 32 32 TYR CD2 C 131.455 0.011 3 201 32 32 TYR CE1 C 118.760 0.000 3 202 32 32 TYR CE2 C 118.760 0.000 3 203 32 32 TYR N N 120.953 0.009 1 204 33 33 GLY H H 8.028 0.004 1 205 33 33 GLY HA2 H 2.381 0.002 2 206 33 33 GLY HA3 H 4.115 0.001 2 207 33 33 GLY N N 112.972 0.018 1 208 34 34 ASP H H 7.337 0.002 1 209 34 34 ASP HA H 4.855 0.000 1 210 34 34 ASP HB2 H 1.945 0.000 2 211 34 34 ASP HB3 H 2.637 0.000 2 212 34 34 ASP N N 120.932 0.016 1 213 35 35 PHE HA H 4.053 0.003 1 214 35 35 PHE HB2 H 1.898 0.000 2 215 35 35 PHE HD1 H 5.460 0.002 3 216 35 35 PHE HD2 H 5.460 0.009 3 217 35 35 PHE HE1 H 5.970 0.002 3 218 35 35 PHE HE2 H 5.970 0.009 3 219 35 35 PHE HZ H 6.411 0.000 1 220 35 35 PHE CD1 C 131.516 0.022 3 221 35 35 PHE CD2 C 131.516 0.022 3 222 35 35 PHE CE1 C 128.669 0.000 3 223 35 35 PHE CE2 C 128.669 0.000 3 224 35 35 PHE CZ C 126.538 0.000 1 225 36 36 PHE H H 8.759 0.001 1 226 36 36 PHE HA H 5.372 0.008 1 227 36 36 PHE HB2 H 3.474 0.000 2 228 36 36 PHE HB3 H 3.563 0.017 2 229 36 36 PHE HD1 H 7.270 0.003 3 230 36 36 PHE HD2 H 7.270 0.003 3 231 36 36 PHE CD1 C 132.206 0.000 3 232 36 36 PHE CD2 C 132.206 0.000 3 233 36 36 PHE N N 123.294 0.012 1 234 37 37 THR H H 9.172 0.009 1 235 37 37 THR HA H 4.452 0.008 1 236 37 37 THR HB H 4.635 0.025 1 237 37 37 THR HG2 H 1.432 0.004 1 238 37 37 THR CG2 C 22.794 0.020 1 239 37 37 THR N N 114.165 0.013 1 240 38 38 GLY H H 8.582 0.003 1 241 38 38 GLY HA2 H 4.047 0.012 2 242 38 38 GLY HA3 H 3.540 0.003 2 243 38 38 GLY N N 108.021 0.021 1 244 39 39 ASP H H 7.954 0.001 1 245 39 39 ASP HA H 5.414 0.002 1 246 39 39 ASP HB2 H 2.662 0.001 2 247 39 39 ASP HB3 H 2.979 0.003 2 248 39 39 ASP N N 119.810 0.006 1 249 40 40 ALA H H 8.096 0.007 1 250 40 40 ALA HA H 5.973 0.005 1 251 40 40 ALA HB H 1.501 0.009 1 252 40 40 ALA CB C 24.044 0.025 1 253 40 40 ALA N N 117.169 0.007 1 254 41 41 TYR H H 9.388 0.005 1 255 41 41 TYR HA H 5.732 0.006 1 256 41 41 TYR HB2 H 2.923 0.007 2 257 41 41 TYR HB3 H 3.244 0.006 2 258 41 41 TYR HD1 H 7.305 0.014 3 259 41 41 TYR HD2 H 7.305 0.014 3 260 41 41 TYR HE1 H 7.252 0.004 3 261 41 41 TYR HE2 H 7.252 0.004 3 262 41 41 TYR CD1 C 134.030 0.031 3 263 41 41 TYR CD2 C 134.030 0.031 3 264 41 41 TYR CE1 C 118.516 0.012 3 265 41 41 TYR CE2 C 118.516 0.012 3 266 41 41 TYR N N 116.184 0.009 1 267 42 42 VAL H H 9.702 0.007 1 268 42 42 VAL HA H 4.986 0.006 1 269 42 42 VAL HB H 1.998 0.006 1 270 42 42 VAL HG1 H 0.845 0.001 2 271 42 42 VAL HG2 H 0.974 0.010 2 272 42 42 VAL CG2 C 21.799 0.038 2 273 42 42 VAL N N 120.900 0.011 1 274 43 43 ILE H H 10.039 0.003 1 275 43 43 ILE HA H 5.451 0.011 1 276 43 43 ILE HB H 2.253 0.020 1 277 43 43 ILE HG12 H 2.075 0.000 2 278 43 43 ILE HG13 H 1.671 0.000 2 279 43 43 ILE HG2 H 0.972 0.005 1 280 43 43 ILE HD1 H 1.325 0.008 1 281 43 43 ILE CG2 C 22.750 0.015 1 282 43 43 ILE CD1 C 18.897 0.016 1 283 43 43 ILE N N 128.220 0.019 1 284 44 44 LEU H H 9.641 0.001 1 285 44 44 LEU HA H 5.691 0.011 1 286 44 44 LEU HB2 H 1.446 0.012 2 287 44 44 LEU HB3 H 2.258 0.001 2 288 44 44 LEU HG H 1.723 0.000 1 289 44 44 LEU HD1 H 0.948 0.019 2 290 44 44 LEU HD2 H 0.990 0.005 2 291 44 44 LEU CG C 27.641 0.000 1 292 44 44 LEU CD1 C 23.236 0.030 2 293 44 44 LEU CD2 C 27.384 0.015 2 294 44 44 LEU N N 127.572 0.012 1 295 45 45 LYS H H 9.767 0.001 1 296 45 45 LYS HA H 5.042 0.004 1 297 45 45 LYS HB2 H 2.247 0.000 2 298 45 45 LYS HB3 H 0.939 0.008 2 299 45 45 LYS HG2 H 1.219 0.000 2 300 45 45 LYS HG3 H 1.358 0.482 2 301 45 45 LYS HE2 H 2.813 0.000 2 302 45 45 LYS N N 134.436 0.016 1 303 46 46 THR H H 9.265 0.002 1 304 46 46 THR HA H 5.161 0.008 1 305 46 46 THR HB H 4.146 0.001 1 306 46 46 THR HG2 H 0.836 0.007 1 307 46 46 THR CG2 C 23.862 0.081 1 308 46 46 THR N N 126.696 0.012 1 309 47 47 VAL H H 9.113 0.003 1 310 47 47 VAL HA H 4.319 0.003 1 311 47 47 VAL HB H 1.873 0.002 1 312 47 47 VAL HG1 H 0.844 0.000 2 313 47 47 VAL HG2 H 0.826 0.002 2 314 47 47 VAL CG1 C 21.517 0.000 2 315 47 47 VAL CG2 C 21.056 0.000 2 316 47 47 VAL N N 127.223 0.008 1 317 48 48 GLN H H 8.822 0.000 1 318 48 48 GLN HA H 4.714 0.018 1 319 48 48 GLN HB2 H 1.572 0.003 2 320 48 48 GLN HB3 H 2.014 0.000 2 321 48 48 GLN HG2 H 1.908 0.000 2 322 48 48 GLN HG3 H 2.395 0.005 2 323 48 48 GLN N N 125.129 0.010 1 324 49 49 LEU H H 8.828 0.001 1 325 49 49 LEU HA H 4.466 0.000 1 326 49 49 LEU HB2 H 1.559 0.002 2 327 49 49 LEU HB3 H 1.918 0.005 2 328 49 49 LEU HG H 1.477 0.019 1 329 49 49 LEU HD1 H 0.803 0.012 2 330 49 49 LEU HD2 H 0.765 0.015 2 331 49 49 LEU CG C 26.994 0.000 1 332 49 49 LEU CD1 C 25.320 0.000 2 333 49 49 LEU CD2 C 21.841 0.000 2 334 49 49 LEU N N 128.108 0.019 1 335 50 50 ARG H H 8.703 0.001 1 336 50 50 ARG HA H 4.030 0.004 1 337 50 50 ARG HB2 H 1.847 0.010 2 338 50 50 ARG HG2 H 1.580 0.004 2 339 50 50 ARG N N 121.565 0.006 1 340 51 51 ASN H H 7.730 0.003 1 341 51 51 ASN HA H 4.486 0.004 1 342 51 51 ASN HB2 H 2.780 0.008 2 343 51 51 ASN HB3 H 3.178 0.015 2 344 51 51 ASN N N 114.063 0.008 1 345 52 52 GLY H H 8.047 0.006 1 346 52 52 GLY HA2 H 4.340 0.006 2 347 52 52 GLY HA3 H 3.516 0.003 2 348 52 52 GLY N N 107.733 0.020 1 349 53 53 ASN H H 7.991 0.001 1 350 53 53 ASN HA H 4.631 0.004 1 351 53 53 ASN HB2 H 2.699 0.001 2 352 53 53 ASN HB3 H 2.843 0.003 2 353 53 53 ASN HD21 H 6.949 0.000 2 354 53 53 ASN N N 119.831 0.006 1 355 54 54 LEU H H 8.236 0.004 1 356 54 54 LEU HA H 4.967 0.003 1 357 54 54 LEU HB2 H 0.649 0.007 2 358 54 54 LEU HB3 H 1.432 0.000 2 359 54 54 LEU HG H 1.631 0.004 1 360 54 54 LEU HD1 H 0.786 0.011 2 361 54 54 LEU HD2 H 0.537 0.006 2 362 54 54 LEU CD1 C 25.357 0.010 2 363 54 54 LEU CD2 C 22.479 0.037 2 364 54 54 LEU N N 119.179 0.005 1 365 55 55 GLN H H 8.868 0.003 1 366 55 55 GLN HA H 4.370 0.001 1 367 55 55 GLN HB2 H 1.795 0.005 2 368 55 55 GLN HG2 H 2.263 0.003 2 369 55 55 GLN N N 122.436 0.008 1 370 56 56 TYR H H 8.636 0.001 1 371 56 56 TYR HA H 5.714 0.009 1 372 56 56 TYR HB2 H 2.638 0.005 2 373 56 56 TYR HB3 H 2.875 0.011 2 374 56 56 TYR HD1 H 7.094 0.006 3 375 56 56 TYR HD2 H 7.094 0.006 3 376 56 56 TYR HE1 H 6.858 0.011 3 377 56 56 TYR HE2 H 6.858 0.011 3 378 56 56 TYR CD1 C 133.617 0.146 3 379 56 56 TYR CD2 C 133.617 0.146 3 380 56 56 TYR CE1 C 118.451 0.000 3 381 56 56 TYR CE2 C 118.451 0.000 3 382 56 56 TYR N N 122.642 0.009 1 383 57 57 ASP H H 9.147 0.003 1 384 57 57 ASP HA H 5.456 0.004 1 385 57 57 ASP HB2 H 2.808 0.003 2 386 57 57 ASP N N 123.157 0.008 1 387 58 58 LEU H H 9.333 0.003 1 388 58 58 LEU HA H 5.532 0.011 1 389 58 58 LEU HB2 H 1.221 0.020 2 390 58 58 LEU HB3 H 1.636 0.007 2 391 58 58 LEU HD1 H 0.917 0.004 2 392 58 58 LEU HD2 H 0.895 0.002 2 393 58 58 LEU CD1 C 25.098 0.020 2 394 58 58 LEU CD2 C 27.137 0.037 2 395 58 58 LEU N N 127.067 0.019 1 396 59 59 HIS H H 10.432 0.003 1 397 59 59 HIS HA H 6.118 0.007 1 398 59 59 HIS HB2 H 3.088 0.001 2 399 59 59 HIS HB3 H 3.462 0.012 2 400 59 59 HIS HD2 H 7.187 0.000 1 401 59 59 HIS N N 124.222 0.012 1 402 60 60 TYR H H 8.641 0.004 1 403 60 60 TYR HA H 6.041 0.011 1 404 60 60 TYR HB2 H 2.923 0.007 2 405 60 60 TYR HB3 H 3.443 0.000 2 406 60 60 TYR HD1 H 7.009 0.003 3 407 60 60 TYR HE1 H 6.749 0.010 3 408 60 60 TYR CD1 C 133.961 0.053 3 409 60 60 TYR CE1 C 116.844 0.000 3 410 60 60 TYR N N 120.062 0.018 1 411 61 61 TRP H H 9.411 0.006 1 412 61 61 TRP HA H 5.357 0.002 1 413 61 61 TRP HB2 H 3.029 0.009 2 414 61 61 TRP HB3 H 2.290 0.014 2 415 61 61 TRP HD1 H 6.098 0.006 1 416 61 61 TRP HE1 H 11.235 0.002 1 417 61 61 TRP HE3 H 7.765 0.000 1 418 61 61 TRP HZ2 H 7.058 0.000 1 419 61 61 TRP CD1 C 126.370 0.000 1 420 61 61 TRP CE3 C 122.076 0.000 1 421 61 61 TRP CZ2 C 112.380 0.000 1 422 61 61 TRP N N 124.645 0.012 1 423 61 61 TRP NE1 N 129.133 0.016 1 424 62 62 LEU H H 7.739 0.010 1 425 62 62 LEU HA H 4.620 0.005 1 426 62 62 LEU HB2 H 1.183 0.003 2 427 62 62 LEU HB3 H 1.668 0.011 2 428 62 62 LEU HG H 1.697 0.000 1 429 62 62 LEU HD1 H 0.872 0.010 2 430 62 62 LEU HD2 H 1.019 0.012 2 431 62 62 LEU CD1 C 25.507 0.000 2 432 62 62 LEU CD2 C 24.511 0.013 2 433 62 62 LEU N N 125.057 0.008 1 434 63 63 GLY H H 7.463 0.002 1 435 63 63 GLY HA2 H 4.062 0.021 2 436 63 63 GLY HA3 H 3.615 0.016 2 437 63 63 GLY N N 112.834 0.015 1 438 64 64 ASN H H 8.919 0.003 1 439 64 64 ASN HA H 4.300 0.024 1 440 64 64 ASN HB3 H 2.652 0.006 2 441 64 64 ASN HD22 H 7.450 0.000 2 442 64 64 ASN N N 120.454 0.013 1 443 64 64 ASN ND2 N 109.860 0.000 1 444 65 65 GLU H H 8.122 0.001 1 445 65 65 GLU HA H 4.542 0.002 1 446 65 65 GLU HB2 H 1.476 0.003 2 447 65 65 GLU HB3 H 2.338 0.002 2 448 65 65 GLU HG3 H 2.149 0.002 2 449 65 65 GLU N N 115.897 0.006 1 450 66 66 CYS H H 7.413 0.007 1 451 66 66 CYS HA H 4.471 0.000 1 452 66 66 CYS HB2 H 2.630 0.004 2 453 66 66 CYS HB3 H 2.812 0.011 2 454 66 66 CYS N N 121.532 0.009 1 455 67 67 SER H H 8.981 0.012 1 456 67 67 SER HA H 4.488 0.000 1 457 67 67 SER HB2 H 4.266 0.000 2 458 67 67 SER HB3 H 4.101 0.010 2 459 67 67 SER N N 124.031 0.013 1 460 68 68 GLN H H 9.089 0.001 1 461 68 68 GLN HA H 4.376 0.015 1 462 68 68 GLN HB2 H 2.079 0.002 2 463 68 68 GLN HG2 H 2.417 0.000 2 464 68 68 GLN N N 122.222 0.007 1 465 69 69 ASP H H 8.549 0.002 1 466 69 69 ASP HA H 4.352 0.002 1 467 69 69 ASP HB3 H 2.590 0.006 2 468 69 69 ASP N N 119.152 0.007 1 469 70 70 GLU H H 7.623 0.002 1 470 70 70 GLU HA H 4.065 0.021 1 471 70 70 GLU HB2 H 1.910 0.006 2 472 70 70 GLU HB3 H 1.716 0.005 2 473 70 70 GLU HG2 H 2.095 0.002 2 474 70 70 GLU HG3 H 2.438 0.172 2 475 70 70 GLU N N 121.779 0.012 1 476 71 71 SER H H 8.416 0.003 1 477 71 71 SER HA H 4.029 0.031 1 478 71 71 SER HB2 H 3.898 0.010 2 479 71 71 SER HB3 H 3.689 0.008 2 480 71 71 SER N N 115.740 0.017 1 481 72 72 GLY H H 8.335 0.012 1 482 72 72 GLY HA2 H 3.736 0.015 2 483 72 72 GLY HA3 H 3.853 0.011 2 484 72 72 GLY N N 110.730 0.007 1 485 73 73 ALA H H 7.662 0.002 1 486 73 73 ALA HA H 3.855 0.006 1 487 73 73 ALA HB H 1.311 0.009 1 488 73 73 ALA CB C 18.075 0.027 1 489 73 73 ALA N N 123.848 0.008 1 490 74 74 ALA H H 7.952 0.001 1 491 74 74 ALA HA H 3.806 0.011 1 492 74 74 ALA HB H 1.456 0.013 1 493 74 74 ALA CB C 18.835 0.021 1 494 74 74 ALA N N 119.247 0.011 1 495 75 75 ALA H H 7.244 0.002 1 496 75 75 ALA HA H 3.077 0.003 1 497 75 75 ALA HB H 1.268 0.014 1 498 75 75 ALA CB C 17.852 0.023 1 499 75 75 ALA N N 120.617 0.007 1 500 76 76 ILE H H 7.579 0.002 1 501 76 76 ILE HA H 3.658 0.005 1 502 76 76 ILE HB H 1.661 0.009 1 503 76 76 ILE HG12 H 1.484 0.007 2 504 76 76 ILE HG13 H 1.056 0.006 2 505 76 76 ILE HG2 H 0.682 0.003 1 506 76 76 ILE HD1 H 0.684 0.002 1 507 76 76 ILE CG2 C 17.091 0.025 1 508 76 76 ILE CD1 C 12.466 0.019 1 509 76 76 ILE N N 119.580 0.006 1 510 77 77 PHE H H 8.733 0.001 1 511 77 77 PHE HA H 4.406 0.005 1 512 77 77 PHE HB2 H 2.908 0.008 2 513 77 77 PHE HD1 H 7.016 0.010 3 514 77 77 PHE CD1 C 130.701 0.053 3 515 77 77 PHE N N 119.027 0.004 1 516 78 78 THR H H 7.705 0.001 1 517 78 78 THR HA H 3.641 0.004 1 518 78 78 THR HB H 4.102 0.003 1 519 78 78 THR HG2 H 1.188 0.005 1 520 78 78 THR CG2 C 21.581 0.020 1 521 78 78 THR N N 115.502 0.011 1 522 79 79 VAL H H 7.373 0.002 1 523 79 79 VAL HA H 3.562 0.012 1 524 79 79 VAL HB H 2.181 0.010 1 525 79 79 VAL HG1 H 0.916 0.017 2 526 79 79 VAL HG2 H 1.058 0.003 2 527 79 79 VAL CG1 C 21.150 0.000 2 528 79 79 VAL CG2 C 22.974 0.000 2 529 79 79 VAL N N 122.273 0.009 1 530 80 80 GLN H H 8.340 0.001 1 531 80 80 GLN HA H 4.086 0.005 1 532 80 80 GLN HB2 H 2.343 0.003 2 533 80 80 GLN HB3 H 2.428 0.000 2 534 80 80 GLN HG3 H 2.652 0.008 2 535 80 80 GLN N N 118.655 0.014 1 536 81 81 LEU H H 8.669 0.008 1 537 81 81 LEU HA H 3.345 0.000 1 538 81 81 LEU HB2 H 1.395 0.008 2 539 81 81 LEU HB3 H 0.911 0.049 2 540 81 81 LEU HG H 0.927 0.001 1 541 81 81 LEU HD1 H 0.007 0.000 2 542 81 81 LEU HD2 H 0.185 0.006 2 543 81 81 LEU CG C 26.965 0.011 1 544 81 81 LEU CD1 C 22.573 0.023 2 545 81 81 LEU CD2 C 25.361 0.009 2 546 81 81 LEU N N 123.628 0.017 1 547 82 82 ASP H H 8.076 0.002 1 548 82 82 ASP HA H 4.096 0.006 1 549 82 82 ASP HB2 H 3.149 0.002 2 550 82 82 ASP HB3 H 2.588 0.015 2 551 82 82 ASP N N 118.556 0.014 1 552 83 83 ASP H H 8.471 0.004 1 553 83 83 ASP HA H 4.250 0.012 1 554 83 83 ASP HB2 H 2.686 0.006 2 555 83 83 ASP HB3 H 2.856 0.011 2 556 83 83 ASP N N 119.420 0.016 1 557 84 84 TYR H H 8.009 0.006 1 558 84 84 TYR HA H 4.130 0.018 1 559 84 84 TYR HB3 H 3.127 0.008 2 560 84 84 TYR HD1 H 6.967 0.004 3 561 84 84 TYR HD2 H 6.967 0.004 3 562 84 84 TYR HE1 H 6.810 0.011 3 563 84 84 TYR HE2 H 6.810 0.011 3 564 84 84 TYR CD1 C 132.649 0.000 3 565 84 84 TYR CD2 C 132.649 0.000 3 566 84 84 TYR CE1 C 118.750 0.064 3 567 84 84 TYR CE2 C 118.750 0.064 3 568 84 84 TYR N N 123.524 0.009 1 569 85 85 LEU H H 7.655 0.001 1 570 85 85 LEU HA H 4.104 0.000 1 571 85 85 LEU HB2 H 1.671 0.007 2 572 85 85 LEU HB3 H 1.374 0.009 2 573 85 85 LEU HD1 H 0.075 0.021 2 574 85 85 LEU HD2 H 0.336 0.008 2 575 85 85 LEU CD1 C 25.763 0.020 2 576 85 85 LEU CD2 C 21.044 0.024 2 577 85 85 LEU N N 119.464 0.007 1 578 86 86 ASN H H 7.947 0.004 1 579 86 86 ASN HA H 4.410 0.001 1 580 86 86 ASN HB2 H 2.737 0.004 2 581 86 86 ASN HB3 H 3.074 0.001 2 582 86 86 ASN N N 115.800 0.007 1 583 87 87 GLY H H 8.908 0.002 1 584 87 87 GLY HA2 H 3.729 0.002 2 585 87 87 GLY HA3 H 3.896 0.004 2 586 87 87 GLY N N 106.422 0.027 1 587 88 88 ARG H H 7.290 0.002 1 588 88 88 ARG HA H 4.331 0.003 1 589 88 88 ARG HB2 H 2.337 0.006 2 590 88 88 ARG HB3 H 1.860 0.005 2 591 88 88 ARG HG3 H 1.698 0.026 2 592 88 88 ARG N N 116.031 0.009 1 593 89 89 ALA H H 8.183 0.004 1 594 89 89 ALA HA H 4.952 0.003 1 595 89 89 ALA HB H 1.091 0.006 1 596 89 89 ALA CB C 20.846 0.029 1 597 89 89 ALA N N 121.392 0.019 1 598 90 90 VAL H H 8.006 0.001 1 599 90 90 VAL HA H 3.955 0.005 1 600 90 90 VAL HB H 2.202 0.012 1 601 90 90 VAL HG1 H 0.614 0.002 2 602 90 90 VAL HG2 H 1.038 0.007 2 603 90 90 VAL CG1 C 21.419 0.000 2 604 90 90 VAL CG2 C 21.620 0.000 2 605 90 90 VAL N N 124.598 0.015 1 606 91 91 GLN H H 8.534 0.011 1 607 91 91 GLN HA H 5.043 0.005 1 608 91 91 GLN HB2 H 1.823 0.001 2 609 91 91 GLN HB3 H 1.992 0.006 2 610 91 91 GLN HG3 H 2.272 0.003 2 611 91 91 GLN N N 126.474 0.010 1 612 92 92 HIS H H 8.640 0.006 1 613 92 92 HIS HA H 4.735 0.000 1 614 92 92 HIS HB2 H 2.621 0.001 2 615 92 92 HIS HB3 H 3.145 0.001 2 616 92 92 HIS HD2 H 6.299 0.003 1 617 92 92 HIS HE1 H 6.867 0.007 1 618 92 92 HIS CD2 C 121.204 0.000 1 619 92 92 HIS CE1 C 136.590 0.000 1 620 92 92 HIS N N 118.054 0.019 1 621 93 93 ARG H H 8.736 0.001 1 622 93 93 ARG HA H 3.515 0.001 1 623 93 93 ARG HB2 H 1.368 0.007 2 624 93 93 ARG HB3 H 1.551 0.002 2 625 93 93 ARG HG2 H 0.888 0.000 2 626 93 93 ARG N N 127.065 0.014 1 627 94 94 GLU H H 8.784 0.005 1 628 94 94 GLU HA H 4.963 0.007 1 629 94 94 GLU HB2 H 1.408 0.000 2 630 94 94 GLU HB3 H 1.576 0.000 2 631 94 94 GLU HG2 H 2.012 0.000 2 632 94 94 GLU HG3 H 1.253 0.000 2 633 94 94 GLU N N 126.603 0.016 1 634 95 95 VAL H H 7.764 0.005 1 635 95 95 VAL HA H 3.871 0.003 1 636 95 95 VAL HB H 1.746 0.006 1 637 95 95 VAL HG1 H 0.680 0.009 2 638 95 95 VAL HG2 H 0.834 0.010 2 639 95 95 VAL CG1 C 21.138 0.000 2 640 95 95 VAL CG2 C 21.198 0.000 2 641 95 95 VAL N N 120.204 0.011 1 642 96 96 GLN H H 6.819 0.009 1 643 96 96 GLN HA H 3.793 0.026 1 644 96 96 GLN HB2 H 1.387 0.017 2 645 96 96 GLN HB3 H 1.667 0.002 2 646 96 96 GLN HE21 H 6.189 0.000 2 647 96 96 GLN HE22 H 6.372 0.000 2 648 96 96 GLN N N 124.724 0.014 1 649 97 97 GLY H H 8.345 0.002 1 650 97 97 GLY HA2 H 3.662 0.004 2 651 97 97 GLY HA3 H 3.973 0.001 2 652 97 97 GLY N N 116.525 0.011 1 653 98 98 PHE H H 8.493 0.005 1 654 98 98 PHE HA H 4.835 0.001 1 655 98 98 PHE HB2 H 3.465 0.004 2 656 98 98 PHE HB3 H 2.372 0.003 2 657 98 98 PHE HD1 H 7.152 0.001 3 658 98 98 PHE CD1 C 132.431 0.000 3 659 98 98 PHE N N 120.233 0.016 1 660 99 99 GLU H H 10.238 0.002 1 661 99 99 GLU HA H 4.355 0.004 1 662 99 99 GLU HB2 H 1.914 0.001 2 663 99 99 GLU HB3 H 2.119 0.005 2 664 99 99 GLU HG2 H 2.540 0.004 2 665 99 99 GLU N N 125.216 0.012 1 666 100 100 SER H H 10.123 0.003 1 667 100 100 SER HA H 4.226 0.002 1 668 100 100 SER HB3 H 4.373 0.024 2 669 100 100 SER N N 118.443 0.018 1 670 101 101 ALA H H 8.807 0.001 1 671 101 101 ALA HA H 4.002 0.002 1 672 101 101 ALA HB H 1.435 0.004 1 673 101 101 ALA CB C 17.857 0.000 1 674 101 101 ALA N N 123.837 0.032 1 675 102 102 THR H H 7.965 0.012 1 676 102 102 THR HA H 3.568 0.024 1 677 102 102 THR HB H 3.793 0.003 1 678 102 102 THR HG2 H 1.090 0.002 1 679 102 102 THR CG2 C 21.776 0.032 1 680 102 102 THR N N 113.825 0.004 1 681 103 103 PHE H H 7.344 0.012 1 682 103 103 PHE HA H 2.796 0.034 1 683 103 103 PHE HB2 H 2.692 0.002 2 684 103 103 PHE HB3 H 2.943 0.007 2 685 103 103 PHE HD1 H 6.438 0.006 3 686 103 103 PHE HE1 H 6.919 0.000 3 687 103 103 PHE CD1 C 131.623 0.000 3 688 103 103 PHE CE1 C 130.626 0.003 3 689 103 103 PHE N N 120.947 0.027 1 690 104 104 LEU H H 8.226 0.001 1 691 104 104 LEU HA H 3.811 0.006 1 692 104 104 LEU HB2 H 1.710 0.023 2 693 104 104 LEU HB3 H 1.407 0.008 2 694 104 104 LEU HG H 1.781 0.000 1 695 104 104 LEU HD1 H 0.865 0.006 2 696 104 104 LEU HD2 H 0.847 0.001 2 697 104 104 LEU CD1 C 23.014 0.024 2 698 104 104 LEU CD2 C 25.409 0.024 2 699 104 104 LEU N N 115.759 0.014 1 700 105 105 GLY H H 7.529 0.003 1 701 105 105 GLY HA2 H 3.646 0.003 2 702 105 105 GLY HA3 H 3.827 0.001 2 703 105 105 GLY N N 103.854 0.008 1 704 106 106 TYR H H 7.078 0.001 1 705 106 106 TYR HA H 4.321 0.012 1 706 106 106 TYR HB2 H 1.883 0.007 2 707 106 106 TYR HB3 H 2.157 0.005 2 708 106 106 TYR HD1 H 6.346 0.010 3 709 106 106 TYR HE1 H 6.188 0.017 3 710 106 106 TYR CD1 C 130.944 0.000 3 711 106 106 TYR CE1 C 117.345 0.000 3 712 106 106 TYR N N 118.017 0.012 1 713 107 107 PHE H H 7.109 0.002 1 714 107 107 PHE HA H 4.452 0.001 1 715 107 107 PHE HB2 H 2.939 0.003 2 716 107 107 PHE HB3 H 2.583 0.006 2 717 107 107 PHE HD1 H 6.886 0.006 3 718 107 107 PHE HE1 H 6.050 0.004 3 719 107 107 PHE HZ H 6.502 0.007 1 720 107 107 PHE CD1 C 132.968 0.029 3 721 107 107 PHE CE1 C 130.544 0.018 3 722 107 107 PHE CZ C 127.235 0.000 1 723 107 107 PHE N N 117.049 0.011 1 724 108 108 LYS H H 8.590 0.009 1 725 108 108 LYS HA H 4.026 0.021 1 726 108 108 LYS HB2 H 1.808 0.001 2 727 108 108 LYS HG2 H 1.440 0.005 2 728 108 108 LYS N N 124.192 0.014 1 729 109 109 SER H H 8.427 0.005 1 730 109 109 SER HA H 4.560 0.001 1 731 109 109 SER HB2 H 3.886 0.003 2 732 109 109 SER N N 112.982 0.013 1 733 110 110 GLY H H 7.591 0.002 1 734 110 110 GLY HA2 H 3.724 0.001 2 735 110 110 GLY HA3 H 4.074 0.005 2 736 110 110 GLY N N 108.742 0.020 1 737 111 111 LEU H H 8.097 0.005 1 738 111 111 LEU HA H 4.283 0.001 1 739 111 111 LEU HB2 H 0.812 0.009 2 740 111 111 LEU HB3 H 1.131 0.016 2 741 111 111 LEU HD1 H 0.132 0.005 2 742 111 111 LEU HD2 H 0.489 0.007 2 743 111 111 LEU CD1 C 24.644 0.008 2 744 111 111 LEU CD2 C 25.794 0.006 2 745 111 111 LEU N N 120.361 0.009 1 746 112 112 LYS H H 8.394 0.005 1 747 112 112 LYS HA H 4.139 0.005 1 748 112 112 LYS HB2 H 1.610 0.007 2 749 112 112 LYS HB3 H 1.421 0.000 2 750 112 112 LYS HG2 H 1.104 0.000 2 751 112 112 LYS N N 123.407 0.009 1 752 113 113 TYR H H 8.132 0.009 1 753 113 113 TYR HA H 5.508 0.000 1 754 113 113 TYR HB2 H 2.940 0.006 2 755 113 113 TYR HB3 H 2.836 0.005 2 756 113 113 TYR HD1 H 7.075 0.008 3 757 113 113 TYR HE1 H 6.876 0.000 3 758 113 113 TYR CD1 C 132.367 0.000 3 759 113 113 TYR CE1 C 119.097 0.001 3 760 113 113 TYR N N 122.661 0.015 1 761 114 114 LYS H H 8.888 0.011 1 762 114 114 LYS HA H 4.549 0.000 1 763 114 114 LYS HB2 H 0.887 0.012 2 764 114 114 LYS HG3 H 1.038 0.010 2 765 114 114 LYS N N 125.599 0.015 1 766 115 115 LYS H H 8.520 0.006 1 767 115 115 LYS HA H 4.552 0.000 1 768 115 115 LYS HB3 H 1.814 0.005 2 769 115 115 LYS HG2 H 1.468 0.002 2 770 115 115 LYS N N 123.732 0.012 1 771 116 116 GLY H H 8.415 0.009 1 772 116 116 GLY HA2 H 4.253 0.000 2 773 116 116 GLY HA3 H 3.771 0.002 2 774 116 116 GLY N N 112.354 0.016 1 775 117 117 GLY H H 7.809 0.004 1 776 117 117 GLY HA3 H 4.245 0.000 2 777 117 117 GLY N N 106.656 0.024 1 778 118 118 VAL H H 9.348 0.006 1 779 118 118 VAL HA H 3.781 0.014 1 780 118 118 VAL HB H 1.925 0.003 1 781 118 118 VAL HG1 H 0.776 0.012 2 782 118 118 VAL CG1 C 20.864 0.005 2 783 118 118 VAL N N 122.178 0.017 1 784 119 119 ALA H H 8.842 0.003 1 785 119 119 ALA HA H 4.333 0.001 1 786 119 119 ALA HB H 1.424 0.000 1 787 119 119 ALA CB C 18.951 0.000 1 788 119 119 ALA N N 126.464 0.013 1 789 120 120 SER H H 8.286 0.009 1 790 120 120 SER HA H 4.332 0.011 1 791 120 120 SER HB3 H 3.828 0.011 2 792 120 120 SER N N 115.084 0.011 1 793 121 121 GLY H H 8.464 0.005 1 794 121 121 GLY HA2 H 3.821 0.000 2 795 121 121 GLY N N 111.252 0.023 1 796 122 122 PHE H H 7.878 0.003 1 797 122 122 PHE HA H 4.587 0.007 1 798 122 122 PHE HB2 H 3.153 0.006 2 799 122 122 PHE HB3 H 2.806 0.003 2 800 122 122 PHE HD1 H 7.125 0.009 3 801 122 122 PHE CD1 C 131.904 0.000 3 802 122 122 PHE N N 119.057 0.015 1 803 123 123 LYS H H 8.308 0.006 1 804 123 123 LYS HA H 4.258 0.000 1 805 123 123 LYS HB3 H 1.730 0.000 2 806 123 123 LYS N N 122.296 0.023 1 807 124 124 HIS HA H 4.714 0.000 1 808 124 124 HIS HB2 H 3.200 0.000 2 809 125 125 VAL H H 8.284 0.002 1 810 125 125 VAL HA H 4.095 0.008 1 811 125 125 VAL HB H 1.977 0.000 1 812 125 125 VAL HG1 H 0.877 0.000 2 813 125 125 VAL N N 122.973 0.007 1 814 126 126 VAL H H 8.311 0.002 1 815 126 126 VAL HA H 4.392 0.000 1 816 126 126 VAL HB H 2.033 0.000 1 817 126 126 VAL HG1 H 0.888 0.000 2 818 126 126 VAL N N 126.114 0.026 1 819 127 127 PRO HA H 4.352 0.000 1 820 127 127 PRO HB2 H 1.895 0.000 2 821 127 127 PRO HB3 H 2.263 0.000 2 822 128 128 ASN H H 8.461 0.001 1 823 128 128 ASN HA H 4.572 0.004 1 824 128 128 ASN HB2 H 2.757 0.004 2 825 128 128 ASN N N 118.716 0.011 1 826 129 129 GLU H H 8.330 0.001 1 827 129 129 GLU HA H 4.239 0.005 1 828 129 129 GLU HB2 H 1.925 0.000 2 829 129 129 GLU HG3 H 2.224 0.003 2 830 129 129 GLU N N 120.831 0.010 1 831 130 130 VAL H H 8.095 0.000 1 832 130 130 VAL HA H 4.011 0.000 1 833 130 130 VAL HB H 2.013 0.000 1 834 130 130 VAL HG1 H 0.909 0.000 2 835 130 130 VAL N N 121.797 0.013 1 836 131 131 VAL H H 8.093 0.001 1 837 131 131 VAL HA H 3.987 0.000 1 838 131 131 VAL HB H 2.012 0.000 1 839 131 131 VAL HG1 H 0.889 0.000 2 840 131 131 VAL N N 124.617 0.006 1 841 132 132 VAL H H 8.168 0.000 1 842 132 132 VAL HA H 3.977 0.005 1 843 132 132 VAL HB H 1.989 0.011 1 844 132 132 VAL HG1 H 0.881 0.007 2 845 132 132 VAL N N 124.161 0.006 1 846 133 133 GLN H H 8.344 0.000 1 847 133 133 GLN HA H 4.227 0.000 1 848 133 133 GLN HG2 H 2.329 0.000 2 849 133 133 GLN N N 123.772 0.012 1 stop_ save_