data_36027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human Gelsolin protein domain 1 at pH 7.3 ; _BMRB_accession_number 36027 _BMRB_flat_file_name bmr36027.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" 578 "13C chemical shifts" 377 "15N chemical shifts" 126 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 36026 'Solution structure of human Gelsolin protein domain 1 at pH 5.0' 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 . _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 '0.70 mM 13C, 15N human Gelsolin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.70 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version 3.13 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name xplopr-nih _Version 2.42 loop_ _Vendor _Address _Electronic_address 'C.D. Schwieters, J.J. Kuszewski, N. Tjandra, and G.M. Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name xplor-nih _Version 2.42 loop_ _Vendor _Address _Electronic_address 'C.D. Schwieters, J.J. Kuszewski, N. Tjandra, and G.M. Clore' . . stop_ loop_ _Task refinement 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 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 7.3 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 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 1 1 GLU HA H 4.525 0.000 1 2 1 1 GLU CA C 56.194 0.000 1 3 2 2 HIS H H 7.867 0.002 1 4 2 2 HIS HA H 4.331 0.000 1 5 2 2 HIS HB2 H 2.990 0.000 2 6 2 2 HIS HD2 H 7.092 0.000 1 7 2 2 HIS CA C 57.596 0.000 1 8 2 2 HIS CB C 30.970 0.000 1 9 2 2 HIS CD2 C 118.400 0.000 1 10 2 2 HIS N N 125.814 0.126 1 11 3 3 PRO HA H 4.133 0.015 1 12 3 3 PRO HB2 H 1.883 0.000 2 13 3 3 PRO HG3 H 1.847 0.000 2 14 3 3 PRO CA C 65.352 0.002 1 15 3 3 PRO CB C 32.030 0.055 1 16 3 3 PRO CG C 27.561 0.000 1 17 4 4 GLU H H 10.510 0.000 1 18 4 4 GLU HA H 4.072 0.004 1 19 4 4 GLU HB2 H 1.757 0.010 2 20 4 4 GLU HG3 H 2.441 0.002 2 21 4 4 GLU CA C 58.534 0.008 1 22 4 4 GLU CB C 29.189 0.008 1 23 4 4 GLU CG C 37.372 0.020 1 24 4 4 GLU N N 118.780 0.091 1 25 5 5 PHE H H 8.040 0.001 1 26 5 5 PHE HA H 3.922 0.007 1 27 5 5 PHE HB2 H 2.840 0.000 2 28 5 5 PHE HB3 H 1.925 0.001 2 29 5 5 PHE HD1 H 6.564 0.006 3 30 5 5 PHE HE1 H 6.863 0.006 3 31 5 5 PHE HZ H 7.179 0.000 1 32 5 5 PHE CA C 57.462 0.055 1 33 5 5 PHE CB C 34.715 0.039 1 34 5 5 PHE CD1 C 129.630 0.041 3 35 5 5 PHE CE1 C 130.813 0.084 3 36 5 5 PHE CZ C 128.704 0.000 1 37 5 5 PHE N N 118.715 0.054 1 38 6 6 LEU H H 7.038 0.001 1 39 6 6 LEU HA H 4.178 0.007 1 40 6 6 LEU HB2 H 1.722 0.000 2 41 6 6 LEU HB3 H 1.746 0.000 2 42 6 6 LEU HG H 1.704 0.007 1 43 6 6 LEU HD1 H 0.911 0.006 2 44 6 6 LEU HD2 H 0.915 0.001 2 45 6 6 LEU CA C 57.208 0.049 1 46 6 6 LEU CB C 41.673 0.001 1 47 6 6 LEU CG C 23.346 0.023 1 48 6 6 LEU CD1 C 24.993 0.050 2 49 6 6 LEU CD2 C 27.681 0.009 2 50 6 6 LEU N N 115.115 0.061 1 51 7 7 LYS H H 7.170 0.003 1 52 7 7 LYS HA H 4.342 0.001 1 53 7 7 LYS HB2 H 1.976 0.001 2 54 7 7 LYS HG2 H 1.486 0.006 2 55 7 7 LYS HD3 H 1.791 0.000 2 56 7 7 LYS HE3 H 3.012 0.000 2 57 7 7 LYS CA C 55.627 0.073 1 58 7 7 LYS CB C 33.508 0.007 1 59 7 7 LYS CG C 25.172 0.024 1 60 7 7 LYS CD C 29.513 0.000 1 61 7 7 LYS CE C 42.246 0.000 1 62 7 7 LYS N N 114.879 0.030 1 63 8 8 ALA H H 7.760 0.001 1 64 8 8 ALA HA H 4.577 0.003 1 65 8 8 ALA HB H 1.418 0.003 1 66 8 8 ALA CA C 52.605 0.078 1 67 8 8 ALA CB C 20.042 0.065 1 68 8 8 ALA N N 124.433 0.094 1 69 9 9 GLY H H 9.435 0.001 1 70 9 9 GLY HA2 H 4.287 0.003 2 71 9 9 GLY HA3 H 3.722 0.003 2 72 9 9 GLY CA C 48.407 0.024 1 73 9 9 GLY N N 110.182 0.056 1 74 10 10 LYS H H 8.279 0.002 1 75 10 10 LYS HA H 4.252 0.005 1 76 10 10 LYS HB2 H 1.798 0.013 2 77 10 10 LYS HG2 H 1.470 0.010 2 78 10 10 LYS HG3 H 1.246 0.003 2 79 10 10 LYS HD3 H 1.675 0.005 2 80 10 10 LYS CA C 56.161 0.004 1 81 10 10 LYS CB C 33.024 0.019 1 82 10 10 LYS CG C 24.259 0.027 1 83 10 10 LYS CD C 27.913 0.015 1 84 10 10 LYS N N 118.079 0.064 1 85 11 11 GLU H H 8.199 0.001 1 86 11 11 GLU HA H 4.763 0.000 1 87 11 11 GLU HB2 H 1.884 0.000 2 88 11 11 GLU HB3 H 1.884 0.000 2 89 11 11 GLU HG2 H 2.133 0.000 2 90 11 11 GLU HG3 H 2.133 0.000 2 91 11 11 GLU CA C 52.924 0.000 1 92 11 11 GLU CB C 30.916 0.001 1 93 11 11 GLU CG C 34.686 0.001 1 94 11 11 GLU N N 116.302 0.093 1 95 12 12 PRO HA H 3.958 0.009 1 96 12 12 PRO HB2 H 1.912 0.000 2 97 12 12 PRO HG3 H 1.614 0.000 2 98 12 12 PRO HD2 H 3.625 0.009 2 99 12 12 PRO CA C 63.095 0.062 1 100 12 12 PRO CB C 31.939 0.000 1 101 12 12 PRO CG C 28.734 0.000 1 102 12 12 PRO CD C 50.445 0.010 1 103 13 13 GLY H H 8.696 0.001 1 104 13 13 GLY HA2 H 3.718 0.001 2 105 13 13 GLY HA3 H 4.476 0.000 2 106 13 13 GLY CA C 44.984 0.025 1 107 13 13 GLY N N 111.008 0.077 1 108 14 14 LEU H H 8.288 0.001 1 109 14 14 LEU HA H 4.968 0.010 1 110 14 14 LEU HB2 H 1.017 0.000 2 111 14 14 LEU HB3 H 1.733 0.003 2 112 14 14 LEU HG H 0.942 0.000 1 113 14 14 LEU HD1 H 0.170 0.011 2 114 14 14 LEU HD2 H 0.343 0.004 2 115 14 14 LEU CA C 53.318 0.018 1 116 14 14 LEU CB C 45.998 0.000 1 117 14 14 LEU CG C 27.153 0.000 1 118 14 14 LEU CD1 C 24.473 0.047 2 119 14 14 LEU CD2 C 26.322 0.041 2 120 14 14 LEU N N 122.411 0.048 1 121 15 15 GLN H H 8.460 0.002 1 122 15 15 GLN HA H 4.472 0.005 1 123 15 15 GLN HB2 H 1.615 0.009 2 124 15 15 GLN HB3 H 1.002 0.003 2 125 15 15 GLN HG2 H 1.968 0.004 2 126 15 15 GLN HG3 H 2.209 0.002 2 127 15 15 GLN HE21 H 7.484 0.000 2 128 15 15 GLN HE22 H 8.128 0.000 2 129 15 15 GLN CA C 54.816 0.029 1 130 15 15 GLN CB C 34.412 0.016 1 131 15 15 GLN CG C 35.301 0.062 1 132 15 15 GLN N N 124.705 0.061 1 133 15 15 GLN NE2 N 115.745 0.055 1 134 16 16 ILE H H 6.771 0.003 1 135 16 16 ILE HA H 4.888 0.003 1 136 16 16 ILE HB H 1.078 0.000 1 137 16 16 ILE HG13 H 0.562 0.000 2 138 16 16 ILE HG2 H 0.819 0.004 1 139 16 16 ILE HD1 H 0.136 0.003 1 140 16 16 ILE CA C 60.681 0.015 1 141 16 16 ILE CB C 40.490 0.000 1 142 16 16 ILE CG1 C 26.992 0.000 1 143 16 16 ILE CG2 C 16.831 0.302 1 144 16 16 ILE CD1 C 13.038 0.187 1 145 16 16 ILE N N 119.097 0.070 1 146 17 17 TRP H H 9.882 0.003 1 147 17 17 TRP HA H 5.242 0.003 1 148 17 17 TRP HB2 H 2.738 0.003 2 149 17 17 TRP HB3 H 2.933 0.000 2 150 17 17 TRP HD1 H 6.379 0.005 1 151 17 17 TRP HE1 H 11.852 0.000 1 152 17 17 TRP HZ2 H 7.184 0.006 1 153 17 17 TRP HH2 H 6.718 0.005 1 154 17 17 TRP CA C 57.551 0.011 1 155 17 17 TRP CB C 34.358 0.018 1 156 17 17 TRP CD1 C 124.592 0.033 1 157 17 17 TRP CZ2 C 113.320 0.059 1 158 17 17 TRP CH2 C 123.825 0.024 1 159 17 17 TRP N N 127.456 0.036 1 160 17 17 TRP NE1 N 132.955 0.000 1 161 18 18 ARG H H 9.708 0.002 1 162 18 18 ARG HA H 4.575 0.002 1 163 18 18 ARG HB2 H 1.443 0.000 2 164 18 18 ARG HB3 H 2.030 0.000 2 165 18 18 ARG HG3 H 1.453 0.008 2 166 18 18 ARG CA C 55.207 0.012 1 167 18 18 ARG CB C 33.910 0.099 1 168 18 18 ARG CG C 27.340 0.023 1 169 18 18 ARG N N 124.842 0.036 1 170 19 19 VAL H H 8.460 0.001 1 171 19 19 VAL HA H 4.385 0.007 1 172 19 19 VAL HB H 2.074 0.000 1 173 19 19 VAL HG1 H 0.816 0.005 2 174 19 19 VAL HG2 H 0.944 0.010 2 175 19 19 VAL CA C 62.652 0.043 1 176 19 19 VAL CB C 31.016 0.000 1 177 19 19 VAL CG1 C 21.272 0.386 2 178 19 19 VAL CG2 C 21.874 0.308 2 179 19 19 VAL N N 126.589 0.103 1 180 20 20 GLU H H 8.574 0.002 1 181 20 20 GLU HA H 4.585 0.000 1 182 20 20 GLU HB2 H 1.820 0.015 2 183 20 20 GLU HG3 H 2.198 0.000 2 184 20 20 GLU CA C 54.844 0.009 1 185 20 20 GLU CB C 31.086 0.025 1 186 20 20 GLU CG C 36.258 0.000 1 187 20 20 GLU N N 128.158 0.207 1 188 21 21 LYS H H 9.361 0.003 1 189 21 21 LYS HA H 3.529 0.001 1 190 21 21 LYS HB2 H 1.813 0.007 2 191 21 21 LYS HG2 H 1.258 0.006 2 192 21 21 LYS CA C 58.201 0.020 1 193 21 21 LYS CB C 30.101 0.018 1 194 21 21 LYS CG C 25.105 0.102 1 195 21 21 LYS N N 125.612 0.042 1 196 22 22 PHE H H 8.344 0.004 1 197 22 22 PHE HB2 H 3.438 0.001 2 198 22 22 PHE HB3 H 3.058 0.026 2 199 22 22 PHE HD1 H 7.142 0.000 3 200 22 22 PHE HE1 H 7.281 0.000 3 201 22 22 PHE CB C 37.576 0.103 1 202 22 22 PHE CD1 C 131.868 0.000 3 203 22 22 PHE CE1 C 131.027 0.000 3 204 22 22 PHE N N 114.457 0.105 1 205 23 23 ASP H H 7.910 0.003 1 206 23 23 ASP HA H 5.109 0.006 1 207 23 23 ASP HB3 H 2.623 0.005 2 208 23 23 ASP CA C 52.697 0.007 1 209 23 23 ASP CB C 44.499 0.025 1 210 23 23 ASP N N 119.446 0.038 1 211 24 24 LEU H H 7.403 0.008 1 212 24 24 LEU HA H 4.388 0.006 1 213 24 24 LEU HB3 H 0.284 0.000 2 214 24 24 LEU HD1 H -0.151 0.000 2 215 24 24 LEU HD2 H -0.363 0.005 2 216 24 24 LEU CA C 53.296 0.044 1 217 24 24 LEU CB C 43.171 0.000 1 218 24 24 LEU CD1 C 23.459 0.173 2 219 24 24 LEU CD2 C 24.602 0.037 2 220 24 24 LEU N N 120.886 0.031 1 221 25 25 VAL H H 9.007 0.002 1 222 25 25 VAL HA H 4.747 0.000 1 223 25 25 VAL HB H 2.064 0.011 1 224 25 25 VAL HG1 H 0.900 0.010 2 225 25 25 VAL HG2 H 1.054 0.000 2 226 25 25 VAL CA C 59.298 0.000 1 227 25 25 VAL CB C 34.772 0.078 1 228 25 25 VAL CG1 C 21.177 0.092 2 229 25 25 VAL CG2 C 20.661 0.010 2 230 25 25 VAL N N 124.827 0.030 1 231 26 26 PRO HA H 4.492 0.004 1 232 26 26 PRO HB2 H 1.848 0.000 2 233 26 26 PRO HB3 H 2.243 0.000 2 234 26 26 PRO CA C 63.942 0.002 1 235 26 26 PRO CB C 32.219 0.005 1 236 27 27 VAL H H 8.165 0.001 1 237 27 27 VAL HA H 4.336 0.004 1 238 27 27 VAL HB H 1.780 0.002 1 239 27 27 VAL HG1 H 1.100 0.004 2 240 27 27 VAL HG2 H 0.905 0.004 2 241 27 27 VAL CA C 60.022 0.003 1 242 27 27 VAL CB C 34.133 0.003 1 243 27 27 VAL CG1 C 23.896 0.137 2 244 27 27 VAL CG2 C 19.661 0.018 2 245 27 27 VAL N N 127.172 0.059 1 246 28 28 PRO HA H 4.440 0.000 1 247 28 28 PRO HB2 H 2.325 0.006 2 248 28 28 PRO HB3 H 1.787 0.000 2 249 28 28 PRO HG2 H 2.055 0.001 2 250 28 28 PRO CA C 63.276 0.000 1 251 28 28 PRO CB C 32.263 0.028 1 252 28 28 PRO CG C 28.175 0.027 1 253 29 29 THR H H 8.220 0.003 1 254 29 29 THR HA H 2.646 0.002 1 255 29 29 THR HB H 3.655 0.000 1 256 29 29 THR HG2 H 0.985 0.002 1 257 29 29 THR CA C 64.884 0.019 1 258 29 29 THR CB C 68.217 0.000 1 259 29 29 THR CG2 C 22.035 0.072 1 260 29 29 THR N N 115.460 0.046 1 261 30 30 ASN H H 8.333 0.003 1 262 30 30 ASN HA H 4.362 0.013 1 263 30 30 ASN HB2 H 2.671 0.016 2 264 30 30 ASN HD21 H 6.639 0.000 2 265 30 30 ASN HD22 H 7.569 0.000 2 266 30 30 ASN CA C 54.574 0.045 1 267 30 30 ASN CB C 36.781 0.010 1 268 30 30 ASN N N 116.531 0.070 1 269 30 30 ASN ND2 N 112.530 0.038 1 270 31 31 LEU H H 7.866 0.001 1 271 31 31 LEU HA H 4.383 0.001 1 272 31 31 LEU HB2 H 1.730 0.000 2 273 31 31 LEU HB3 H 1.507 0.000 2 274 31 31 LEU HG H 1.393 0.000 1 275 31 31 LEU HD1 H 0.748 0.004 2 276 31 31 LEU HD2 H 0.855 0.001 2 277 31 31 LEU CA C 53.551 0.004 1 278 31 31 LEU CB C 41.716 0.016 1 279 31 31 LEU CG C 26.777 0.000 1 280 31 31 LEU CD1 C 22.533 0.017 2 281 31 31 LEU CD2 C 25.806 0.025 2 282 31 31 LEU N N 118.837 0.052 1 283 32 32 TYR H H 7.156 0.003 1 284 32 32 TYR HA H 4.125 0.006 1 285 32 32 TYR HB2 H 2.759 0.011 2 286 32 32 TYR HB3 H 3.201 0.000 2 287 32 32 TYR HD1 H 6.839 0.003 3 288 32 32 TYR HE1 H 6.846 0.010 3 289 32 32 TYR CA C 57.264 0.007 1 290 32 32 TYR CB C 36.291 0.104 1 291 32 32 TYR CD1 C 131.275 0.061 3 292 32 32 TYR CE1 C 118.832 0.076 3 293 32 32 TYR N N 120.198 0.047 1 294 33 33 GLY H H 8.237 0.003 1 295 33 33 GLY HA2 H 2.396 0.001 2 296 33 33 GLY HA3 H 4.196 0.006 2 297 33 33 GLY CA C 45.091 0.030 1 298 33 33 GLY N N 114.109 0.069 1 299 34 34 ASP H H 7.381 0.001 1 300 34 34 ASP HA H 4.821 0.007 1 301 34 34 ASP HB2 H 2.692 0.008 2 302 34 34 ASP HB3 H 1.861 0.003 2 303 34 34 ASP CA C 52.764 0.023 1 304 34 34 ASP CB C 40.004 0.041 1 305 34 34 ASP N N 121.832 0.045 1 306 35 35 PHE H H 8.331 0.005 1 307 35 35 PHE HA H 4.130 0.004 1 308 35 35 PHE HB3 H 1.790 0.000 2 309 35 35 PHE HD1 H 5.480 0.004 3 310 35 35 PHE HE1 H 5.862 0.007 3 311 35 35 PHE HZ H 6.381 0.015 1 312 35 35 PHE CA C 56.441 0.001 1 313 35 35 PHE CB C 42.021 0.000 1 314 35 35 PHE CD1 C 131.769 0.045 3 315 35 35 PHE CE1 C 128.660 0.042 3 316 35 35 PHE CZ C 126.513 0.043 1 317 35 35 PHE N N 122.743 0.084 1 318 36 36 PHE H H 8.919 0.004 1 319 36 36 PHE HA H 5.266 0.012 1 320 36 36 PHE HB2 H 3.522 0.000 2 321 36 36 PHE HD1 H 7.133 0.011 3 322 36 36 PHE CA C 58.193 0.006 1 323 36 36 PHE CB C 38.542 0.000 1 324 36 36 PHE CD1 C 132.627 0.042 3 325 36 36 PHE N N 123.460 0.072 1 326 37 37 THR H H 9.155 0.003 1 327 37 37 THR HA H 4.426 0.004 1 328 37 37 THR HB H 4.670 0.003 1 329 37 37 THR HG2 H 1.390 0.004 1 330 37 37 THR CA C 64.691 0.069 1 331 37 37 THR CB C 69.189 0.016 1 332 37 37 THR CG2 C 22.796 0.150 1 333 37 37 THR N N 113.705 0.076 1 334 38 38 GLY H H 8.515 0.003 1 335 38 38 GLY HA2 H 3.982 0.018 2 336 38 38 GLY HA3 H 3.520 0.012 2 337 38 38 GLY CA C 44.902 0.053 1 338 38 38 GLY N N 108.450 0.098 1 339 39 39 ASP H H 7.807 0.001 1 340 39 39 ASP HA H 5.428 0.001 1 341 39 39 ASP HB2 H 3.121 0.001 2 342 39 39 ASP HB3 H 2.639 0.003 2 343 39 39 ASP CA C 53.653 0.002 1 344 39 39 ASP CB C 47.202 0.015 1 345 39 39 ASP N N 119.970 0.065 1 346 40 40 ALA H H 8.940 0.003 1 347 40 40 ALA HA H 5.953 0.009 1 348 40 40 ALA HB H 1.452 0.006 1 349 40 40 ALA CA C 50.404 0.064 1 350 40 40 ALA CB C 23.795 0.130 1 351 40 40 ALA N N 118.468 0.047 1 352 41 41 TYR H H 9.451 0.002 1 353 41 41 TYR HA H 5.748 0.005 1 354 41 41 TYR HB2 H 3.032 0.017 2 355 41 41 TYR HB3 H 3.248 0.008 2 356 41 41 TYR HD1 H 7.325 0.005 3 357 41 41 TYR HE1 H 7.242 0.005 3 358 41 41 TYR CA C 56.543 0.038 1 359 41 41 TYR CB C 44.563 0.082 1 360 41 41 TYR CD1 C 133.754 0.083 3 361 41 41 TYR CE1 C 119.466 0.044 3 362 41 41 TYR N N 116.340 0.088 1 363 42 42 VAL H H 9.654 0.000 1 364 42 42 VAL HA H 4.934 0.006 1 365 42 42 VAL HB H 1.974 0.003 1 366 42 42 VAL HG1 H 0.956 0.016 2 367 42 42 VAL CA C 62.755 0.064 1 368 42 42 VAL CB C 35.334 0.002 1 369 42 42 VAL CG1 C 21.594 0.111 2 370 42 42 VAL N N 120.829 0.055 1 371 43 43 ILE H H 10.010 0.002 1 372 43 43 ILE HA H 5.408 0.008 1 373 43 43 ILE HB H 2.232 0.003 1 374 43 43 ILE HG12 H 1.617 0.007 2 375 43 43 ILE HG13 H 2.048 0.000 2 376 43 43 ILE HG2 H 0.955 0.005 1 377 43 43 ILE HD1 H 1.305 0.003 1 378 43 43 ILE CA C 61.583 0.024 1 379 43 43 ILE CB C 42.936 0.005 1 380 43 43 ILE CG1 C 32.415 0.072 1 381 43 43 ILE CG2 C 22.864 0.157 1 382 43 43 ILE CD1 C 18.733 0.274 1 383 43 43 ILE N N 128.085 0.057 1 384 44 44 LEU H H 9.585 0.003 1 385 44 44 LEU HA H 5.670 0.002 1 386 44 44 LEU HB2 H 1.444 0.000 2 387 44 44 LEU HB3 H 2.233 0.000 2 388 44 44 LEU HG H 1.699 0.029 1 389 44 44 LEU HD1 H 0.963 0.010 2 390 44 44 LEU HD2 H 0.973 0.005 2 391 44 44 LEU CA C 53.341 0.012 1 392 44 44 LEU CB C 46.618 0.019 1 393 44 44 LEU CG C 27.645 0.008 1 394 44 44 LEU CD1 C 23.315 0.037 2 395 44 44 LEU CD2 C 27.277 0.113 2 396 44 44 LEU N N 127.472 0.045 1 397 45 45 LYS H H 9.877 0.002 1 398 45 45 LYS HA H 5.049 0.010 1 399 45 45 LYS HB2 H 2.301 0.011 2 400 45 45 LYS HB3 H 0.917 0.005 2 401 45 45 LYS HG2 H 0.942 0.001 2 402 45 45 LYS HD3 H 0.718 0.000 2 403 45 45 LYS CA C 54.233 0.016 1 404 45 45 LYS CB C 33.751 0.047 1 405 45 45 LYS CG C 24.918 0.010 1 406 45 45 LYS CD C 28.008 0.000 1 407 45 45 LYS N N 134.940 0.049 1 408 46 46 THR H H 9.252 0.004 1 409 46 46 THR HA H 5.116 0.007 1 410 46 46 THR HB H 4.138 0.013 1 411 46 46 THR HG2 H 0.834 0.002 1 412 46 46 THR CA C 62.549 0.023 1 413 46 46 THR CB C 69.846 0.041 1 414 46 46 THR CG2 C 23.866 0.140 1 415 46 46 THR N N 126.291 0.029 1 416 47 47 VAL H H 9.077 0.002 1 417 47 47 VAL HA H 4.290 0.001 1 418 47 47 VAL HB H 1.862 0.009 1 419 47 47 VAL HG1 H 0.833 0.005 2 420 47 47 VAL CA C 60.370 0.002 1 421 47 47 VAL CB C 35.892 0.022 1 422 47 47 VAL CG1 C 21.396 0.091 2 423 47 47 VAL N N 127.288 0.051 1 424 48 48 GLN H H 8.778 0.001 1 425 48 48 GLN HA H 4.722 0.003 1 426 48 48 GLN HB2 H 2.021 0.000 2 427 48 48 GLN HB3 H 1.539 0.005 2 428 48 48 GLN HG2 H 1.938 0.004 2 429 48 48 GLN HG3 H 2.399 0.000 2 430 48 48 GLN HE22 H 6.706 0.002 2 431 48 48 GLN CA C 54.830 0.011 1 432 48 48 GLN CB C 30.998 0.014 1 433 48 48 GLN CG C 33.791 0.009 1 434 48 48 GLN N N 125.038 0.037 1 435 48 48 GLN NE2 N 112.145 0.071 1 436 49 49 LEU H H 8.839 0.001 1 437 49 49 LEU HA H 4.440 0.000 1 438 49 49 LEU HB2 H 1.564 0.010 2 439 49 49 LEU HB3 H 1.901 0.000 2 440 49 49 LEU HG H 1.457 0.001 1 441 49 49 LEU HD1 H 0.742 0.001 2 442 49 49 LEU HD2 H 0.805 0.008 2 443 49 49 LEU CA C 54.202 0.000 1 444 49 49 LEU CB C 42.307 0.008 1 445 49 49 LEU CG C 27.093 0.007 1 446 49 49 LEU CD1 C 21.890 0.065 2 447 49 49 LEU CD2 C 25.318 0.057 2 448 49 49 LEU N N 128.202 0.051 1 449 50 50 ARG HA H 4.021 0.000 1 450 50 50 ARG CA C 58.779 0.000 1 451 51 51 ASN HA H 4.481 0.000 1 452 51 51 ASN CA C 52.768 0.000 1 453 52 52 GLY H H 8.040 0.001 1 454 52 52 GLY HA2 H 4.326 0.011 2 455 52 52 GLY HA3 H 3.507 0.000 2 456 52 52 GLY CA C 45.005 0.028 1 457 52 52 GLY N N 107.808 0.372 1 458 53 53 ASN H H 7.992 0.000 1 459 53 53 ASN HA H 4.612 0.004 1 460 53 53 ASN HB2 H 2.811 0.014 2 461 53 53 ASN HB3 H 2.732 0.000 2 462 53 53 ASN HD21 H 6.940 0.000 2 463 53 53 ASN CA C 52.960 0.000 1 464 53 53 ASN CB C 38.961 0.018 1 465 53 53 ASN N N 119.979 0.044 1 466 53 53 ASN ND2 N 111.273 0.000 1 467 54 54 LEU H H 8.245 0.001 1 468 54 54 LEU HA H 4.984 0.002 1 469 54 54 LEU HB2 H 1.461 0.002 2 470 54 54 LEU HB3 H 0.685 0.001 2 471 54 54 LEU HG H 1.631 0.000 1 472 54 54 LEU HD1 H 0.803 0.020 2 473 54 54 LEU HD2 H 0.536 0.004 2 474 54 54 LEU CA C 53.683 0.028 1 475 54 54 LEU CB C 42.674 0.024 1 476 54 54 LEU CG C 26.792 0.000 1 477 54 54 LEU CD1 C 25.341 0.024 2 478 54 54 LEU CD2 C 22.687 0.189 2 479 54 54 LEU N N 119.385 0.047 1 480 55 55 GLN H H 8.809 0.001 1 481 55 55 GLN HA H 4.348 0.003 1 482 55 55 GLN HB3 H 1.785 0.001 2 483 55 55 GLN HG3 H 2.238 0.001 2 484 55 55 GLN CA C 54.229 0.005 1 485 55 55 GLN CB C 32.173 0.016 1 486 55 55 GLN CG C 34.278 0.016 1 487 55 55 GLN N N 122.294 0.045 1 488 56 56 TYR H H 8.516 0.005 1 489 56 56 TYR HA H 5.729 0.003 1 490 56 56 TYR HB2 H 2.641 0.003 2 491 56 56 TYR HB3 H 2.881 0.000 2 492 56 56 TYR HD1 H 7.077 0.003 3 493 56 56 TYR HE1 H 6.853 0.007 3 494 56 56 TYR CA C 56.345 0.015 1 495 56 56 TYR CB C 42.117 0.053 1 496 56 56 TYR CD1 C 133.681 0.025 3 497 56 56 TYR CE1 C 118.442 0.066 3 498 56 56 TYR N N 122.689 0.098 1 499 57 57 ASP H H 9.159 0.004 1 500 57 57 ASP HA H 5.482 0.000 1 501 57 57 ASP HB3 H 2.766 0.000 2 502 57 57 ASP CA C 54.990 0.045 1 503 57 57 ASP CB C 45.496 0.197 1 504 57 57 ASP N N 123.812 0.062 1 505 58 58 LEU H H 9.429 0.002 1 506 58 58 LEU HA H 5.572 0.071 1 507 58 58 LEU HB2 H 1.720 0.000 2 508 58 58 LEU HB3 H 1.252 0.000 2 509 58 58 LEU HD1 H 0.947 0.006 2 510 58 58 LEU HD2 H 0.930 0.003 2 511 58 58 LEU CA C 53.329 0.020 1 512 58 58 LEU CB C 46.333 0.008 1 513 58 58 LEU CD1 C 25.072 0.030 2 514 58 58 LEU CD2 C 27.243 0.058 2 515 58 58 LEU N N 127.339 0.066 1 516 59 59 HIS H H 10.385 0.002 1 517 59 59 HIS HA H 6.128 0.002 1 518 59 59 HIS HB2 H 3.425 0.008 2 519 59 59 HIS HB3 H 3.062 0.008 2 520 59 59 HIS HD2 H 7.136 0.004 1 521 59 59 HIS HE1 H 7.997 0.000 1 522 59 59 HIS CA C 52.785 0.045 1 523 59 59 HIS CB C 31.947 0.011 1 524 59 59 HIS CD2 C 129.096 0.022 1 525 59 59 HIS CE1 C 136.932 0.000 1 526 59 59 HIS N N 124.014 0.085 1 527 60 60 TYR H H 8.583 0.002 1 528 60 60 TYR HA H 6.027 0.010 1 529 60 60 TYR HB2 H 2.996 0.004 2 530 60 60 TYR HB3 H 3.358 0.000 2 531 60 60 TYR HD1 H 7.056 0.014 3 532 60 60 TYR HE1 H 6.763 0.002 3 533 60 60 TYR CA C 55.684 0.026 1 534 60 60 TYR CB C 39.558 0.006 1 535 60 60 TYR CD1 C 133.816 0.189 3 536 60 60 TYR CE1 C 116.937 0.023 3 537 60 60 TYR N N 119.660 0.035 1 538 61 61 TRP H H 9.319 0.002 1 539 61 61 TRP HA H 5.389 0.007 1 540 61 61 TRP HB2 H 3.043 0.000 2 541 61 61 TRP HB3 H 2.274 0.000 2 542 61 61 TRP HD1 H 6.041 0.002 1 543 61 61 TRP HE1 H 11.160 0.002 1 544 61 61 TRP HE3 H 7.808 0.001 1 545 61 61 TRP HZ2 H 7.027 0.000 1 546 61 61 TRP CA C 56.136 0.029 1 547 61 61 TRP CB C 34.280 0.023 1 548 61 61 TRP CD1 C 126.507 0.024 1 549 61 61 TRP CE3 C 122.321 0.043 1 550 61 61 TRP CZ2 C 112.090 0.000 1 551 61 61 TRP N N 124.681 0.070 1 552 61 61 TRP NE1 N 128.953 0.054 1 553 62 62 LEU H H 7.679 0.001 1 554 62 62 LEU HA H 4.708 0.007 1 555 62 62 LEU HB2 H 1.627 0.000 2 556 62 62 LEU HB3 H 1.172 0.000 2 557 62 62 LEU HG H 1.687 0.000 1 558 62 62 LEU HD1 H 1.041 0.003 2 559 62 62 LEU HD2 H 0.910 0.005 2 560 62 62 LEU CA C 52.474 0.002 1 561 62 62 LEU CB C 43.392 0.076 1 562 62 62 LEU CG C 26.260 0.000 1 563 62 62 LEU CD1 C 24.544 0.016 2 564 62 62 LEU CD2 C 25.724 0.002 2 565 62 62 LEU N N 125.047 0.042 1 566 63 63 GLY H H 7.873 0.003 1 567 63 63 GLY HA2 H 4.054 0.004 2 568 63 63 GLY HA3 H 3.581 0.004 2 569 63 63 GLY CA C 46.462 0.059 1 570 63 63 GLY N N 113.946 0.091 1 571 64 64 ASN H H 8.939 0.002 1 572 64 64 ASN HA H 4.324 0.008 1 573 64 64 ASN HB3 H 2.633 0.001 2 574 64 64 ASN HD21 H 7.473 0.000 2 575 64 64 ASN HD22 H 6.677 0.000 2 576 64 64 ASN CA C 55.180 0.013 1 577 64 64 ASN CB C 38.489 0.057 1 578 64 64 ASN N N 120.841 0.043 1 579 64 64 ASN ND2 N 110.027 0.001 1 580 65 65 GLU H H 8.294 0.002 1 581 65 65 GLU HA H 4.557 0.010 1 582 65 65 GLU HB2 H 1.508 0.006 2 583 65 65 GLU HB3 H 2.333 0.000 2 584 65 65 GLU HG3 H 2.122 0.003 2 585 65 65 GLU CA C 55.144 0.002 1 586 65 65 GLU CB C 29.834 0.035 1 587 65 65 GLU CG C 37.090 0.010 1 588 65 65 GLU N N 115.820 0.056 1 589 66 66 CYS H H 7.432 0.002 1 590 66 66 CYS HA H 4.469 0.001 1 591 66 66 CYS HB3 H 2.803 0.003 2 592 66 66 CYS CA C 59.343 0.002 1 593 66 66 CYS CB C 27.700 0.023 1 594 66 66 CYS N N 121.621 0.038 1 595 67 67 SER H H 9.278 0.001 1 596 67 67 SER HA H 4.616 0.000 1 597 67 67 SER HB2 H 4.339 0.000 2 598 67 67 SER HB3 H 4.134 0.000 2 599 67 67 SER CA C 58.175 0.000 1 600 67 67 SER CB C 65.246 0.009 1 601 67 67 SER N N 123.816 0.038 1 602 68 68 GLN HA H 4.168 0.000 1 603 68 68 GLN HB3 H 2.103 0.000 2 604 68 68 GLN HG2 H 2.459 0.000 2 605 68 68 GLN HG3 H 2.434 0.000 2 606 68 68 GLN CA C 58.685 0.000 1 607 68 68 GLN CB C 28.487 0.000 1 608 68 68 GLN CG C 34.020 0.059 1 609 69 69 ASP H H 8.489 0.004 1 610 69 69 ASP HA H 4.400 0.004 1 611 69 69 ASP HB3 H 2.575 0.002 2 612 69 69 ASP CA C 57.314 0.015 1 613 69 69 ASP CB C 40.163 0.043 1 614 69 69 ASP N N 120.174 0.063 1 615 70 70 GLU H H 7.896 0.002 1 616 70 70 GLU HA H 4.051 0.017 1 617 70 70 GLU HB2 H 2.254 0.003 2 618 70 70 GLU HB3 H 2.012 0.004 2 619 70 70 GLU HG2 H 2.186 0.007 2 620 70 70 GLU HG3 H 2.633 0.006 2 621 70 70 GLU CA C 60.529 0.240 1 622 70 70 GLU CB C 29.531 0.024 1 623 70 70 GLU CG C 38.686 0.014 1 624 70 70 GLU N N 120.894 0.048 1 625 71 71 SER H H 8.406 0.004 1 626 71 71 SER HA H 4.078 0.004 1 627 71 71 SER HB2 H 3.942 0.007 2 628 71 71 SER CA C 60.943 0.041 1 629 71 71 SER CB C 62.744 0.010 1 630 71 71 SER N N 115.527 0.040 1 631 72 72 GLY H H 8.292 0.001 1 632 72 72 GLY HA2 H 3.882 0.000 2 633 72 72 GLY HA3 H 3.870 0.013 2 634 72 72 GLY CA C 46.810 0.078 1 635 72 72 GLY N N 110.694 0.075 1 636 73 73 ALA H H 7.633 0.001 1 637 73 73 ALA HA H 3.925 0.000 1 638 73 73 ALA HB H 1.331 0.005 1 639 73 73 ALA CA C 54.765 0.084 1 640 73 73 ALA CB C 18.355 0.092 1 641 73 73 ALA N N 123.542 0.051 1 642 74 74 ALA H H 8.148 0.002 1 643 74 74 ALA HA H 3.846 0.004 1 644 74 74 ALA HB H 1.475 0.005 1 645 74 74 ALA CA C 55.598 0.056 1 646 74 74 ALA CB C 18.430 0.037 1 647 74 74 ALA N N 119.844 0.081 1 648 75 75 ALA H H 7.281 0.002 1 649 75 75 ALA HA H 3.103 0.003 1 650 75 75 ALA HB H 1.240 0.003 1 651 75 75 ALA CA C 55.118 0.009 1 652 75 75 ALA CB C 17.870 0.018 1 653 75 75 ALA N N 120.572 0.053 1 654 76 76 ILE H H 7.619 0.001 1 655 76 76 ILE HA H 3.670 0.007 1 656 76 76 ILE HB H 1.683 0.001 1 657 76 76 ILE HG13 H 1.080 0.000 2 658 76 76 ILE HG2 H 0.643 0.004 1 659 76 76 ILE HD1 H 0.683 0.005 1 660 76 76 ILE CA C 64.368 0.038 1 661 76 76 ILE CB C 37.441 0.008 1 662 76 76 ILE CG1 C 29.146 0.000 1 663 76 76 ILE CG2 C 17.069 0.024 1 664 76 76 ILE CD1 C 12.302 0.202 1 665 76 76 ILE N N 119.718 0.036 1 666 77 77 PHE H H 8.647 0.002 1 667 77 77 PHE HA H 4.400 0.012 1 668 77 77 PHE HB3 H 2.851 0.006 2 669 77 77 PHE HD1 H 7.020 0.000 3 670 77 77 PHE CA C 61.987 0.069 1 671 77 77 PHE CB C 39.139 0.130 1 672 77 77 PHE CD1 C 131.151 0.000 3 673 77 77 PHE N N 118.957 0.064 1 674 78 78 THR H H 7.738 0.002 1 675 78 78 THR HA H 3.692 0.004 1 676 78 78 THR HB H 4.153 0.000 1 677 78 78 THR HG2 H 1.239 0.006 1 678 78 78 THR CA C 68.451 0.080 1 679 78 78 THR CB C 67.999 0.000 1 680 78 78 THR CG2 C 21.853 0.028 1 681 78 78 THR N N 114.269 0.072 1 682 79 79 VAL H H 7.348 0.002 1 683 79 79 VAL HA H 3.592 0.005 1 684 79 79 VAL HB H 2.173 0.003 1 685 79 79 VAL HG1 H 0.941 0.002 2 686 79 79 VAL HG2 H 1.056 0.008 2 687 79 79 VAL CA C 66.492 0.010 1 688 79 79 VAL CB C 31.723 0.010 1 689 79 79 VAL CG1 C 21.225 0.014 2 690 79 79 VAL CG2 C 22.831 0.089 2 691 79 79 VAL N N 121.866 0.050 1 692 80 80 GLN H H 8.373 0.001 1 693 80 80 GLN HA H 4.099 0.005 1 694 80 80 GLN HB2 H 2.415 0.004 2 695 80 80 GLN HB3 H 2.188 0.013 2 696 80 80 GLN HG2 H 2.649 0.000 2 697 80 80 GLN HG3 H 2.408 0.000 2 698 80 80 GLN HE22 H 7.062 0.000 2 699 80 80 GLN CA C 58.992 0.081 1 700 80 80 GLN CB C 28.374 0.060 1 701 80 80 GLN CG C 34.326 0.009 1 702 80 80 GLN N N 118.787 0.035 1 703 80 80 GLN NE2 N 108.719 0.057 1 704 81 81 LEU H H 8.693 0.002 1 705 81 81 LEU HA H 3.278 0.002 1 706 81 81 LEU HB2 H 1.348 0.000 2 707 81 81 LEU HB3 H 1.103 0.009 2 708 81 81 LEU HG H 0.944 0.000 1 709 81 81 LEU HD1 H 0.090 0.006 2 710 81 81 LEU HD2 H 0.208 0.002 2 711 81 81 LEU CA C 57.534 0.003 1 712 81 81 LEU CB C 40.849 0.056 1 713 81 81 LEU CG C 27.222 0.000 1 714 81 81 LEU CD1 C 22.813 0.032 2 715 81 81 LEU CD2 C 24.989 0.029 2 716 81 81 LEU N N 123.742 0.075 1 717 82 82 ASP H H 7.893 0.008 1 718 82 82 ASP HA H 4.032 0.001 1 719 82 82 ASP HB2 H 2.791 0.003 2 720 82 82 ASP HB3 H 2.455 0.005 2 721 82 82 ASP CA C 57.772 0.034 1 722 82 82 ASP CB C 41.977 0.010 1 723 82 82 ASP N N 119.582 0.068 1 724 83 83 ASP H H 8.147 0.001 1 725 83 83 ASP HA H 4.260 0.007 1 726 83 83 ASP HB3 H 2.740 0.010 2 727 83 83 ASP CA C 57.592 0.016 1 728 83 83 ASP CB C 40.773 0.010 1 729 83 83 ASP N N 118.510 0.062 1 730 84 84 TYR H H 8.101 0.002 1 731 84 84 TYR HA H 4.098 0.006 1 732 84 84 TYR HB2 H 2.985 0.003 2 733 84 84 TYR HB3 H 3.183 0.001 2 734 84 84 TYR HD1 H 6.964 0.009 3 735 84 84 TYR HE1 H 6.827 0.017 3 736 84 84 TYR CA C 61.507 0.035 1 737 84 84 TYR CB C 38.781 0.027 1 738 84 84 TYR CD1 C 132.730 0.015 3 739 84 84 TYR CE1 C 118.651 0.068 3 740 84 84 TYR N N 122.845 0.061 1 741 85 85 LEU H H 7.871 0.005 1 742 85 85 LEU HA H 4.031 0.003 1 743 85 85 LEU HB2 H 1.334 0.000 2 744 85 85 LEU HG H 1.663 0.000 1 745 85 85 LEU HD1 H 0.374 0.001 2 746 85 85 LEU HD2 H 0.050 0.010 2 747 85 85 LEU CA C 54.636 0.055 1 748 85 85 LEU CB C 40.075 0.000 1 749 85 85 LEU CG C 25.911 0.000 1 750 85 85 LEU CD1 C 21.181 0.109 2 751 85 85 LEU CD2 C 25.414 0.063 2 752 85 85 LEU N N 119.246 0.111 1 753 86 86 ASN H H 8.021 0.001 1 754 86 86 ASN HA H 4.437 0.000 1 755 86 86 ASN HB2 H 3.058 0.000 2 756 86 86 ASN HB3 H 2.723 0.000 2 757 86 86 ASN HD22 H 6.803 0.000 2 758 86 86 ASN CA C 54.267 0.002 1 759 86 86 ASN CB C 37.505 0.013 1 760 86 86 ASN N N 116.104 0.044 1 761 86 86 ASN ND2 N 112.416 0.000 1 762 87 87 GLY H H 8.777 0.000 1 763 87 87 GLY HA2 H 3.848 0.002 2 764 87 87 GLY HA3 H 4.078 0.003 2 765 87 87 GLY CA C 46.361 0.014 1 766 87 87 GLY N N 107.404 0.068 1 767 88 88 ARG H H 7.386 0.002 1 768 88 88 ARG HA H 4.380 0.001 1 769 88 88 ARG HB2 H 1.845 0.003 2 770 88 88 ARG HB3 H 2.277 0.000 2 771 88 88 ARG HG3 H 1.756 0.016 2 772 88 88 ARG CA C 56.102 0.004 1 773 88 88 ARG CB C 31.271 0.018 1 774 88 88 ARG CG C 27.635 0.014 1 775 88 88 ARG N N 116.724 0.060 1 776 89 89 ALA H H 8.844 0.002 1 777 89 89 ALA HA H 4.931 0.001 1 778 89 89 ALA HB H 1.218 0.006 1 779 89 89 ALA CA C 51.548 0.005 1 780 89 89 ALA CB C 20.609 0.019 1 781 89 89 ALA N N 123.779 0.059 1 782 90 90 VAL H H 7.906 0.002 1 783 90 90 VAL HA H 3.967 0.006 1 784 90 90 VAL HB H 2.201 0.002 1 785 90 90 VAL HG1 H 0.987 0.005 2 786 90 90 VAL HG2 H 0.571 0.006 2 787 90 90 VAL CA C 62.836 0.011 1 788 90 90 VAL CB C 31.987 0.070 1 789 90 90 VAL CG1 C 21.691 0.099 2 790 90 90 VAL CG2 C 21.392 0.037 2 791 90 90 VAL N N 123.165 0.062 1 792 91 91 GLN H H 8.369 0.003 1 793 91 91 GLN HA H 5.141 0.002 1 794 91 91 GLN HB2 H 1.792 0.007 2 795 91 91 GLN HB3 H 2.016 0.000 2 796 91 91 GLN HG2 H 1.929 0.002 2 797 91 91 GLN HG3 H 2.277 0.000 2 798 91 91 GLN HE21 H 6.265 0.000 2 799 91 91 GLN CA C 55.458 0.018 1 800 91 91 GLN CB C 30.983 0.042 1 801 91 91 GLN CG C 33.831 0.047 1 802 91 91 GLN N N 126.189 0.042 1 803 91 91 GLN NE2 N 110.625 0.000 1 804 92 92 HIS H H 8.852 0.001 1 805 92 92 HIS HA H 4.675 0.001 1 806 92 92 HIS HB2 H 2.560 0.007 2 807 92 92 HIS HB3 H 3.032 0.004 2 808 92 92 HIS HD2 H 6.136 0.002 1 809 92 92 HIS HE1 H 6.598 0.001 1 810 92 92 HIS CA C 54.911 0.008 1 811 92 92 HIS CB C 33.964 0.067 1 812 92 92 HIS CD2 C 120.512 0.028 1 813 92 92 HIS CE1 C 136.476 0.023 1 814 92 92 HIS N N 120.186 0.036 1 815 93 93 ARG H H 8.657 0.005 1 816 93 93 ARG HA H 3.585 0.003 1 817 93 93 ARG HB2 H 1.379 0.001 2 818 93 93 ARG HB3 H 1.563 0.003 2 819 93 93 ARG HG3 H 0.886 0.000 2 820 93 93 ARG CA C 55.408 0.009 1 821 93 93 ARG CB C 31.113 0.055 1 822 93 93 ARG CG C 27.892 0.000 1 823 93 93 ARG N N 126.357 0.067 1 824 94 94 GLU H H 8.792 0.003 1 825 94 94 GLU HA H 4.978 0.002 1 826 94 94 GLU HG2 H 2.028 0.000 2 827 94 94 GLU HG3 H 1.282 0.000 2 828 94 94 GLU CA C 53.043 0.012 1 829 94 94 GLU CG C 33.251 0.095 1 830 94 94 GLU N N 126.828 0.053 1 831 95 95 VAL H H 7.727 0.001 1 832 95 95 VAL HA H 3.861 0.004 1 833 95 95 VAL HB H 1.775 0.000 1 834 95 95 VAL HG1 H 0.695 0.001 2 835 95 95 VAL HG2 H 0.778 0.019 2 836 95 95 VAL CA C 60.003 0.016 1 837 95 95 VAL CB C 34.105 0.017 1 838 95 95 VAL CG1 C 21.049 0.035 2 839 95 95 VAL CG2 C 21.028 0.004 2 840 95 95 VAL N N 120.199 0.050 1 841 96 96 GLN H H 6.779 0.003 1 842 96 96 GLN HA H 3.782 0.005 1 843 96 96 GLN HB2 H 1.645 0.013 2 844 96 96 GLN HB3 H 1.377 0.006 2 845 96 96 GLN HG2 H 1.640 0.000 2 846 96 96 GLN HG3 H 1.474 0.000 2 847 96 96 GLN HE21 H 6.197 0.000 2 848 96 96 GLN CA C 57.821 0.019 1 849 96 96 GLN CB C 27.886 0.122 1 850 96 96 GLN CG C 31.361 0.015 1 851 96 96 GLN N N 124.765 0.041 1 852 96 96 GLN NE2 N 108.175 0.000 1 853 97 97 GLY H H 8.349 0.002 1 854 97 97 GLY HA2 H 3.950 0.012 2 855 97 97 GLY HA3 H 3.676 0.005 2 856 97 97 GLY CA C 45.085 0.023 1 857 97 97 GLY N N 116.690 0.087 1 858 98 98 PHE H H 8.488 0.003 1 859 98 98 PHE HA H 4.827 0.004 1 860 98 98 PHE HB2 H 3.453 0.000 2 861 98 98 PHE HB3 H 2.378 0.000 2 862 98 98 PHE HD1 H 7.146 0.002 3 863 98 98 PHE HE1 H 7.218 0.000 3 864 98 98 PHE CA C 56.820 0.006 1 865 98 98 PHE CB C 39.861 0.029 1 866 98 98 PHE CD1 C 132.431 0.001 3 867 98 98 PHE CE1 C 131.266 0.000 3 868 98 98 PHE N N 120.490 0.062 1 869 99 99 GLU H H 10.220 0.002 1 870 99 99 GLU HA H 4.356 0.008 1 871 99 99 GLU HB2 H 2.099 0.000 2 872 99 99 GLU HB3 H 1.901 0.015 2 873 99 99 GLU HG2 H 2.145 0.004 2 874 99 99 GLU CA C 59.023 0.004 1 875 99 99 GLU CB C 29.506 0.018 1 876 99 99 GLU CG C 37.536 0.027 1 877 99 99 GLU N N 125.317 0.059 1 878 100 100 SER H H 10.275 0.002 1 879 100 100 SER HA H 4.204 0.000 1 880 100 100 SER HB2 H 4.416 0.000 2 881 100 100 SER HB3 H 4.376 0.000 2 882 100 100 SER CA C 58.313 0.009 1 883 100 100 SER CB C 64.655 0.047 1 884 100 100 SER N N 118.853 0.067 1 885 101 101 ALA H H 8.791 0.001 1 886 101 101 ALA HA H 3.983 0.002 1 887 101 101 ALA HB H 1.426 0.003 1 888 101 101 ALA CA C 55.154 0.009 1 889 101 101 ALA CB C 17.825 0.019 1 890 101 101 ALA N N 123.692 0.045 1 891 102 102 THR H H 7.894 0.004 1 892 102 102 THR HA H 3.539 0.002 1 893 102 102 THR HB H 3.792 0.002 1 894 102 102 THR HG2 H 1.087 0.002 1 895 102 102 THR CA C 65.944 0.037 1 896 102 102 THR CB C 69.212 0.005 1 897 102 102 THR CG2 C 21.833 0.108 1 898 102 102 THR N N 114.109 0.052 1 899 103 103 PHE H H 7.402 0.002 1 900 103 103 PHE HA H 2.770 0.003 1 901 103 103 PHE HB2 H 2.900 0.000 2 902 103 103 PHE HB3 H 2.723 0.000 2 903 103 103 PHE HD1 H 6.374 0.014 3 904 103 103 PHE CA C 59.778 0.019 1 905 103 103 PHE CB C 39.300 0.018 1 906 103 103 PHE CD1 C 131.529 0.062 3 907 103 103 PHE N N 121.225 0.046 1 908 104 104 LEU H H 8.208 0.002 1 909 104 104 LEU HA H 3.785 0.007 1 910 104 104 LEU HB2 H 1.393 0.000 2 911 104 104 LEU HB3 H 1.688 0.002 2 912 104 104 LEU HG H 1.811 0.014 1 913 104 104 LEU HD1 H 0.835 0.003 2 914 104 104 LEU HD2 H 0.856 0.005 2 915 104 104 LEU CA C 57.815 0.050 1 916 104 104 LEU CB C 41.391 0.026 1 917 104 104 LEU CG C 26.705 0.014 1 918 104 104 LEU CD1 C 25.454 0.017 2 919 104 104 LEU CD2 C 23.060 0.026 2 920 104 104 LEU N N 115.567 0.058 1 921 105 105 GLY H H 7.490 0.003 1 922 105 105 GLY HA2 H 3.635 0.001 2 923 105 105 GLY HA3 H 3.813 0.000 2 924 105 105 GLY CA C 45.692 0.000 1 925 105 105 GLY N N 103.858 0.095 1 926 106 106 TYR H H 7.050 0.002 1 927 106 106 TYR HA H 4.296 0.000 1 928 106 106 TYR HB2 H 1.780 0.001 2 929 106 106 TYR HB3 H 2.112 0.006 2 930 106 106 TYR HD1 H 6.289 0.004 3 931 106 106 TYR HE1 H 6.188 0.004 3 932 106 106 TYR CA C 54.942 0.005 1 933 106 106 TYR CB C 35.658 0.006 1 934 106 106 TYR CD1 C 130.852 0.055 3 935 106 106 TYR CE1 C 117.466 0.052 3 936 106 106 TYR N N 118.137 0.041 1 937 107 107 PHE H H 7.042 0.004 1 938 107 107 PHE HA H 4.470 0.000 1 939 107 107 PHE HB2 H 2.575 0.000 2 940 107 107 PHE HB3 H 2.931 0.002 2 941 107 107 PHE HD1 H 6.848 0.006 3 942 107 107 PHE HE1 H 6.676 0.331 3 943 107 107 PHE HZ H 6.486 0.006 1 944 107 107 PHE CA C 56.364 0.000 1 945 107 107 PHE CB C 38.965 0.023 1 946 107 107 PHE CD1 C 133.018 0.024 3 947 107 107 PHE CE1 C 130.609 0.021 3 948 107 107 PHE CZ C 127.382 0.059 1 949 107 107 PHE N N 117.025 0.086 1 950 109 109 SER HA H 4.546 0.000 1 951 109 109 SER HB2 H 3.875 0.000 2 952 109 109 SER CA C 57.595 0.000 1 953 109 109 SER CB C 63.430 0.000 1 954 110 110 GLY H H 7.570 0.001 1 955 110 110 GLY HA2 H 4.084 0.003 2 956 110 110 GLY HA3 H 3.713 0.005 2 957 110 110 GLY CA C 44.222 0.033 1 958 110 110 GLY N N 108.835 0.045 1 959 111 111 LEU H H 8.082 0.001 1 960 111 111 LEU HA H 4.282 0.001 1 961 111 111 LEU HB2 H 1.103 0.002 2 962 111 111 LEU HB3 H 0.788 0.001 2 963 111 111 LEU HG H 1.195 0.006 1 964 111 111 LEU HD1 H 0.137 0.012 2 965 111 111 LEU HD2 H 0.492 0.007 2 966 111 111 LEU CA C 54.270 0.004 1 967 111 111 LEU CB C 42.708 0.030 1 968 111 111 LEU CG C 27.357 0.037 1 969 111 111 LEU CD1 C 24.671 0.099 2 970 111 111 LEU CD2 C 25.935 0.048 2 971 111 111 LEU N N 120.451 0.053 1 972 112 112 LYS H H 8.440 0.001 1 973 112 112 LYS HA H 4.219 0.061 1 974 112 112 LYS HB2 H 1.426 0.010 2 975 112 112 LYS HB3 H 1.661 0.015 2 976 112 112 LYS HG3 H 1.094 0.001 2 977 112 112 LYS HD2 H 1.433 0.000 2 978 112 112 LYS CA C 54.388 0.113 1 979 112 112 LYS CB C 33.322 0.050 1 980 112 112 LYS CG C 24.353 0.006 1 981 112 112 LYS CD C 28.703 0.000 1 982 112 112 LYS N N 123.948 0.087 1 983 113 113 TYR H H 8.070 0.002 1 984 113 113 TYR HA H 5.511 0.007 1 985 113 113 TYR HB3 H 2.869 0.020 2 986 113 113 TYR HD1 H 7.068 0.005 3 987 113 113 TYR HE1 H 6.862 0.014 3 988 113 113 TYR CA C 54.290 0.021 1 989 113 113 TYR CB C 38.036 0.018 1 990 113 113 TYR CD1 C 132.273 0.022 3 991 113 113 TYR CE1 C 119.091 0.098 3 992 113 113 TYR N N 122.798 0.054 1 993 114 114 LYS H H 8.856 0.003 1 994 114 114 LYS HA H 4.528 0.001 1 995 114 114 LYS HB2 H 1.437 0.004 2 996 114 114 LYS HG2 H 0.973 0.000 2 997 114 114 LYS HD3 H 1.186 0.000 2 998 114 114 LYS CA C 54.245 0.000 1 999 114 114 LYS CB C 34.372 0.008 1 1000 114 114 LYS CG C 24.196 0.000 1 1001 114 114 LYS CD C 28.618 0.000 1 1002 114 114 LYS N N 125.520 0.046 1 1003 115 115 LYS H H 8.440 0.020 1 1004 115 115 LYS HA H 4.503 0.003 1 1005 115 115 LYS HB2 H 1.770 0.016 2 1006 115 115 LYS HG3 H 1.465 0.006 2 1007 115 115 LYS CA C 56.649 0.001 1 1008 115 115 LYS CB C 33.056 0.006 1 1009 115 115 LYS CG C 24.922 0.002 1 1010 115 115 LYS N N 123.481 0.064 1 1011 116 116 GLY H H 8.363 0.002 1 1012 116 116 GLY HA2 H 3.946 0.000 2 1013 116 116 GLY HA3 H 3.579 0.000 2 1014 116 116 GLY CA C 44.196 0.002 1 1015 116 116 GLY N N 111.835 0.060 1 1016 119 119 ALA HA H 4.222 0.000 1 1017 119 119 ALA HB H 1.416 0.000 1 1018 119 119 ALA CA C 53.605 0.000 1 1019 119 119 ALA CB C 18.837 0.097 1 1020 121 121 GLY H H 8.124 0.000 1 1021 121 121 GLY N N 109.471 0.000 1 1022 124 124 HIS HA H 4.539 0.000 1 1023 124 124 HIS HB3 H 2.986 0.000 2 1024 124 124 HIS CA C 56.410 0.000 1 1025 124 124 HIS CB C 30.279 0.000 1 1026 125 125 VAL H H 7.950 0.001 1 1027 125 125 VAL HA H 4.135 0.000 1 1028 125 125 VAL HB H 1.946 0.000 1 1029 125 125 VAL HG1 H 0.859 0.000 2 1030 125 125 VAL CA C 61.837 0.000 1 1031 125 125 VAL CB C 33.480 0.000 1 1032 125 125 VAL CG1 C 20.671 0.000 2 1033 125 125 VAL N N 122.566 0.090 1 1034 126 126 VAL H H 8.356 0.000 1 1035 126 126 VAL N N 126.192 0.000 1 1036 127 127 PRO HA H 4.337 0.000 1 1037 127 127 PRO CA C 63.239 0.000 1 1038 128 128 ASN H H 8.433 0.001 1 1039 128 128 ASN HA H 4.564 0.010 1 1040 128 128 ASN HB2 H 2.730 0.000 2 1041 128 128 ASN CA C 53.645 0.010 1 1042 128 128 ASN CB C 38.948 0.000 1 1043 128 128 ASN N N 118.819 0.071 1 1044 129 129 GLU H H 8.302 0.001 1 1045 129 129 GLU HA H 4.242 0.005 1 1046 129 129 GLU HB3 H 1.923 0.007 2 1047 129 129 GLU HG2 H 2.183 0.002 2 1048 129 129 GLU CA C 56.718 0.015 1 1049 129 129 GLU CB C 30.421 0.001 1 1050 129 129 GLU CG C 36.232 0.008 1 1051 129 129 GLU N N 120.983 0.053 1 1052 130 130 VAL H H 8.116 0.001 1 1053 130 130 VAL HA H 4.011 0.000 1 1054 130 130 VAL HB H 1.992 0.000 1 1055 130 130 VAL HG1 H 0.886 0.000 2 1056 130 130 VAL CA C 62.748 0.000 1 1057 130 130 VAL CB C 32.547 0.000 1 1058 130 130 VAL CG1 C 20.933 0.000 2 1059 130 130 VAL N N 122.076 0.042 1 1060 131 131 VAL H H 8.148 0.001 1 1061 131 131 VAL HA H 4.002 0.000 1 1062 131 131 VAL HB H 1.985 0.000 1 1063 131 131 VAL HG1 H 0.878 0.000 2 1064 131 131 VAL CA C 62.696 0.000 1 1065 131 131 VAL CB C 32.615 0.000 1 1066 131 131 VAL CG1 C 20.946 0.000 2 1067 131 131 VAL N N 125.123 0.035 1 1068 132 132 VAL H H 8.197 0.001 1 1069 132 132 VAL HA H 4.012 0.012 1 1070 132 132 VAL HB H 1.975 0.000 1 1071 132 132 VAL HG1 H 0.875 0.000 2 1072 132 132 VAL CA C 62.519 0.028 1 1073 132 132 VAL CB C 32.623 0.000 1 1074 132 132 VAL CG1 C 20.892 0.000 2 1075 132 132 VAL N N 124.852 0.040 1 1076 133 133 GLN H H 8.370 0.001 1 1077 133 133 GLN HA H 4.247 0.000 1 1078 133 133 GLN HB2 H 1.944 0.000 2 1079 133 133 GLN CA C 55.855 0.000 1 1080 133 133 GLN CB C 29.485 0.000 1 1081 133 133 GLN N N 124.477 0.114 1 stop_ save_