data_34009 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Refined 3D NMR structure of the cytoplasmic rhodanese domain of the inner membrane protein YgaP from Escherichia coli ; _BMRB_accession_number 34009 _BMRB_flat_file_name bmr34009.str _Entry_type original _Submission_date 2016-06-14 _Accession_date 2016-06-14 _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 Eichmann C. . . 2 Tzitzilonis C. . . 3 Nakamura T. . . 4 Maslennikov I. . . 5 Kwiatkowski W. . . 6 Choe S. . . 7 Lipton S. A. . 8 Guntert P. . . 9 Riek R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 558 "13C chemical shifts" 303 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-08-15 original author 'original release' stop_ _Original_release_date 2016-08-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; S-Nitrosylation Induces Structural and Dynamical Changes in a Rhodanese Family Protein. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27473602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eichmann C. . . 2 Tzitzilonis C. . . 3 Nakamura T. . . 4 Kwiatkowski W. . . 5 Maslennikov I. . . 6 Choe S. . . 7 Lipton S. A. . 8 Riek R. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 428 _Journal_issue 19 _Journal_ASTM JMOBAK _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3737 _Page_last 3751 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Inner membrane protein YgaP' _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 11716.311 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; ALTTISPHDAQELIARGAKL IDIRDADEYLREHIPEADLA PLSVLEQSGLPAKLRHEQII FHCQAGKRTSNNADKLAAIA APAEIFLLEDGIDGWKKAGL PVAVNKSQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LEU 3 THR 4 THR 5 ILE 6 SER 7 PRO 8 HIS 9 ASP 10 ALA 11 GLN 12 GLU 13 LEU 14 ILE 15 ALA 16 ARG 17 GLY 18 ALA 19 LYS 20 LEU 21 ILE 22 ASP 23 ILE 24 ARG 25 ASP 26 ALA 27 ASP 28 GLU 29 TYR 30 LEU 31 ARG 32 GLU 33 HIS 34 ILE 35 PRO 36 GLU 37 ALA 38 ASP 39 LEU 40 ALA 41 PRO 42 LEU 43 SER 44 VAL 45 LEU 46 GLU 47 GLN 48 SER 49 GLY 50 LEU 51 PRO 52 ALA 53 LYS 54 LEU 55 ARG 56 HIS 57 GLU 58 GLN 59 ILE 60 ILE 61 PHE 62 HIS 63 CYS 64 GLN 65 ALA 66 GLY 67 LYS 68 ARG 69 THR 70 SER 71 ASN 72 ASN 73 ALA 74 ASP 75 LYS 76 LEU 77 ALA 78 ALA 79 ILE 80 ALA 81 ALA 82 PRO 83 ALA 84 GLU 85 ILE 86 PHE 87 LEU 88 LEU 89 GLU 90 ASP 91 GLY 92 ILE 93 ASP 94 GLY 95 TRP 96 LYS 97 LYS 98 ALA 99 GLY 100 LEU 101 PRO 102 VAL 103 ALA 104 VAL 105 ASN 106 LYS 107 SER 108 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 _Strain _Gene_mnemonic $entity_1 'E. coli' 562 Bacteria . Escherichia coli K12 'ygaP, b2668, JW2643' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . . . . 'pLysS Star' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] Rhodanese domain, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name OPAL _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 . mM pH 7 . pH pressure 1 . atm temperature 303 . 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 . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_3 stop_ loop_ _Experiment_label NOESY TROSY '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D HNCACB' '3D HN(CO)CA' 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 ALA H H 8.133 . . 2 1 1 ALA HA H 4.273 . . 3 1 1 ALA HB H 1.312 . . 4 1 1 ALA CA C 51.854 . . 5 1 1 ALA CB C 18.643 . . 6 1 1 ALA N N 123.601 . . 7 2 2 LEU H H 7.874 . . 8 2 2 LEU HA H 4.481 . . 9 2 2 LEU HB2 H 1.563 . . 10 2 2 LEU HB3 H 1.459 . . 11 2 2 LEU HG H 1.796 . . 12 2 2 LEU HD1 H 0.804 . . 13 2 2 LEU HD2 H 0.783 . . 14 2 2 LEU CA C 53.827 . . 15 2 2 LEU CB C 42.229 . . 16 2 2 LEU CG C 26.092 . . 17 2 2 LEU CD1 C 24.075 . . 18 2 2 LEU CD2 C 23.571 . . 19 2 2 LEU N N 120.763 . . 20 3 3 THR H H 7.905 . . 21 3 3 THR HA H 4.469 . . 22 3 3 THR HB H 4.087 . . 23 3 3 THR HG2 H 1.289 . . 24 3 3 THR CA C 61.391 . . 25 3 3 THR CB C 69.496 . . 26 3 3 THR CG2 C 20.387 . . 27 3 3 THR N N 118.33 . . 28 4 4 THR H H 8.504 . . 29 4 4 THR HA H 5.246 . . 30 4 4 THR HB H 4.123 . . 31 4 4 THR HG2 H 1.204 . . 32 4 4 THR CA C 61.595 . . 33 4 4 THR CB C 69.027 . . 34 4 4 THR CG2 C 21.049 . . 35 4 4 THR N N 122.024 . . 36 5 5 ILE H H 8.903 . . 37 5 5 ILE HA H 4.973 . . 38 5 5 ILE HB H 1.897 . . 39 5 5 ILE HG12 H 1.584 . . 40 5 5 ILE HG13 H 1.157 . . 41 5 5 ILE HG2 H 0.865 . . 42 5 5 ILE HD1 H 0.347 . . 43 5 5 ILE CA C 57.971 . . 44 5 5 ILE CB C 41.724 . . 45 5 5 ILE CG1 C 26.596 . . 46 5 5 ILE CG2 C 16.855 . . 47 5 5 ILE CD1 C 13.338 . . 48 5 5 ILE N N 122.667 . . 49 6 6 SER H H 9.139 . . 50 6 6 SER HA H 4.785 . . 51 6 6 SER N N 123.156 . . 52 7 7 PRO HA H 4.005 . . 53 7 7 PRO HB2 H 2.295 . . 54 7 7 PRO HB3 H 1.948 . . 55 7 7 PRO HG2 H 2.109 . . 56 7 7 PRO HG3 H 1.651 . . 57 7 7 PRO HD2 H 3.896 . . 58 7 7 PRO HD3 H 3.779 . . 59 7 7 PRO CA C 65.51 . . 60 7 7 PRO CB C 30.924 . . 61 7 7 PRO CG C 26.821 . . 62 7 7 PRO CD C 50.855 . . 63 8 8 HIS H H 8.081 . . 64 8 8 HIS HA H 3.989 . . 65 8 8 HIS HB2 H 3.013 . . 66 8 8 HIS HB3 H 2.949 . . 67 8 8 HIS CA C 60.05 . . 68 8 8 HIS CB C 28.613 . . 69 8 8 HIS N N 114.319 . . 70 9 9 ASP H H 7.62 . . 71 9 9 ASP HA H 4.358 . . 72 9 9 ASP HB2 H 2.822 . . 73 9 9 ASP HB3 H 2.486 . . 74 9 9 ASP CA C 56.455 . . 75 9 9 ASP CB C 38.699 . . 76 9 9 ASP N N 121.3 . . 77 10 10 ALA H H 8.808 . . 78 10 10 ALA HA H 3.77 . . 79 10 10 ALA HB H 1.488 . . 80 10 10 ALA CA C 54.331 . . 81 10 10 ALA CB C 17.549 . . 82 10 10 ALA N N 123.991 . . 83 11 11 GLN H H 8.332 . . 84 11 11 GLN HA H 3.991 . . 85 11 11 GLN HB2 H 2.094 . . 86 11 11 GLN HB3 H 2.02 . . 87 11 11 GLN HG2 H 2.346 . . 88 11 11 GLN HG3 H 2.216 . . 89 11 11 GLN HE21 H 7.457 . . 90 11 11 GLN HE22 H 6.522 . . 91 11 11 GLN CA C 59.521 . . 92 11 11 GLN CB C 27.605 . . 93 11 11 GLN CG C 33.269 . . 94 11 11 GLN N N 118.128 . . 95 11 11 GLN NE2 N 112.39 . . 96 12 12 GLU H H 7.191 . . 97 12 12 GLU HA H 4.023 . . 98 12 12 GLU HB2 H 2.086 . . 99 12 12 GLU HB3 H 2.015 . . 100 12 12 GLU HG2 H 2.265 . . 101 12 12 GLU HG3 H 2.152 . . 102 12 12 GLU CA C 58.476 . . 103 12 12 GLU CB C 28.532 . . 104 12 12 GLU CG C 34.665 . . 105 12 12 GLU N N 119.307 . . 106 13 13 LEU H H 7.554 . . 107 13 13 LEU HA H 3.88 . . 108 13 13 LEU HB2 H 1.507 . . 109 13 13 LEU HB3 H 1.263 . . 110 13 13 LEU HG H 1.303 . . 111 13 13 LEU HD1 H 0.364 . . 112 13 13 LEU HD2 H 0.116 . . 113 13 13 LEU CA C 56.852 . . 114 13 13 LEU CB C 40.92 . . 115 13 13 LEU CG C 26.092 . . 116 13 13 LEU CD1 C 22.131 . . 117 13 13 LEU CD2 C 23.571 . . 118 13 13 LEU N N 120.678 . . 119 14 14 ILE H H 8.71 . . 120 14 14 ILE HA H 3.892 . . 121 14 14 ILE HB H 1.793 . . 122 14 14 ILE HG12 H 1.592 . . 123 14 14 ILE HG13 H 1.511 . . 124 14 14 ILE HG2 H 0.878 . . 125 14 14 ILE HD1 H 0.743 . . 126 14 14 ILE CA C 63.912 . . 127 14 14 ILE CB C 38.115 . . 128 14 14 ILE CG1 C 27.993 . . 129 14 14 ILE CG2 C 16.007 . . 130 14 14 ILE CD1 C 14.496 . . 131 14 14 ILE N N 123.021 . . 132 15 15 ALA H H 7.758 . . 133 15 15 ALA HA H 4.164 . . 134 15 15 ALA HB H 1.506 . . 135 15 15 ALA CA C 54.257 . . 136 15 15 ALA CB C 17.04 . . 137 15 15 ALA N N 124.504 . . 138 16 16 ARG H H 7.252 . . 139 16 16 ARG HA H 4.385 . . 140 16 16 ARG HB2 H 2.142 . . 141 16 16 ARG HB3 H 1.821 . . 142 16 16 ARG HG2 H 1.673 . . 143 16 16 ARG HG3 H 1.68 . . 144 16 16 ARG HD2 H 2.646 . . 145 16 16 ARG HD3 H 2.66 . . 146 16 16 ARG CA C 55.416 . . 147 16 16 ARG CB C 29.771 . . 148 16 16 ARG CG C 26.596 . . 149 16 16 ARG CD C 42.648 . . 150 16 16 ARG N N 115.99 . . 151 17 17 GLY H H 7.749 . . 152 17 17 GLY HA2 H 4.486 . . 153 17 17 GLY HA3 H 3.62 . . 154 17 17 GLY CA C 44.761 . . 155 17 17 GLY N N 107.981 . . 156 18 18 ALA H H 7.94 . . 157 18 18 ALA HA H 4.223 . . 158 18 18 ALA HB H 0.876 . . 159 18 18 ALA CA C 52.27 . . 160 18 18 ALA CB C 18.643 . . 161 18 18 ALA N N 123.914 . . 162 19 19 LYS H H 7.544 . . 163 19 19 LYS HA H 4.301 . . 164 19 19 LYS HB2 H 1.595 . . 165 19 19 LYS HB3 H 1.416 . . 166 19 19 LYS HG2 H 1.26 . . 167 19 19 LYS HG3 H 0.905 . . 168 19 19 LYS HD2 H 1.53 . . 169 19 19 LYS HE2 H 2.803 . . 170 19 19 LYS HE3 H 2.663 . . 171 19 19 LYS CA C 52.818 . . 172 19 19 LYS CB C 32.856 . . 173 19 19 LYS CG C 23.067 . . 174 19 19 LYS CD C 27.101 . . 175 19 19 LYS CE C 41.22 . . 176 19 19 LYS N N 119.436 . . 177 20 20 LEU H H 8.727 . . 178 20 20 LEU HA H 5.1 . . 179 20 20 LEU HB2 H 1.67 . . 180 20 20 LEU HB3 H 0.992 . . 181 20 20 LEU HG H 0.637 . . 182 20 20 LEU HD1 H 1.268 . . 183 20 20 LEU HD2 H 0.373 . . 184 20 20 LEU CA C 52.314 . . 185 20 20 LEU CB C 43.235 . . 186 20 20 LEU CG C 22.717 . . 187 20 20 LEU CD1 C 26.235 . . 188 20 20 LEU CD2 C 26.235 . . 189 20 20 LEU N N 127.401 . . 190 21 21 ILE H H 9.356 . . 191 21 21 ILE HA H 4.549 . . 192 21 21 ILE HB H 1.579 . . 193 21 21 ILE HG12 H 1.225 . . 194 21 21 ILE HG13 H 0.769 . . 195 21 21 ILE HG2 H 0.81 . . 196 21 21 ILE HD1 H 0.645 . . 197 21 21 ILE CA C 59.589 . . 198 21 21 ILE CB C 38.559 . . 199 21 21 ILE CG1 C 26.596 . . 200 21 21 ILE CG2 C 17.442 . . 201 21 21 ILE CD1 C 13.485 . . 202 21 21 ILE N N 128.186 . . 203 22 22 ASP H H 8.589 . . 204 22 22 ASP HA H 3.809 . . 205 22 22 ASP HB2 H 2.731 . . 206 22 22 ASP HB3 H 2.456 . . 207 22 22 ASP CA C 51.435 . . 208 22 22 ASP CB C 42.103 . . 209 22 22 ASP N N 129.968 . . 210 23 23 ILE H H 7.842 . . 211 23 23 ILE HA H 5.229 . . 212 23 23 ILE HB H 2.041 . . 213 23 23 ILE HG12 H 1.062 . . 214 23 23 ILE HG13 H 0.977 . . 215 23 23 ILE HG2 H 0.978 . . 216 23 23 ILE HD1 H 0.625 . . 217 23 23 ILE CA C 59.374 . . 218 23 23 ILE CB C 37.327 . . 219 23 23 ILE CG1 C 25.084 . . 220 23 23 ILE CG2 C 18.024 . . 221 23 23 ILE CD1 C 15.683 . . 222 23 23 ILE N N 116.266 . . 223 24 24 ARG H H 8.195 . . 224 24 24 ARG HA H 4.169 . . 225 24 24 ARG HB2 H 2.198 . . 226 24 24 ARG HB3 H 2.013 . . 227 24 24 ARG HG2 H 1.892 . . 228 24 24 ARG HG3 H 1.797 . . 229 24 24 ARG HE H 9.126 . . 230 24 24 ARG HH11 H 7.961 . . 231 24 24 ARG HH12 H 7.961 . . 232 24 24 ARG CA C 55.943 . . 233 24 24 ARG CB C 30.135 . . 234 24 24 ARG CG C 26.092 . . 235 24 24 ARG N N 125.001 . . 236 24 24 ARG NE N 84.286 . . 237 25 25 ASP H H 7.625 . . 238 25 25 ASP HA H 4.537 . . 239 25 25 ASP HB2 H 2.911 . . 240 25 25 ASP HB3 H 2.668 . . 241 25 25 ASP CA C 53.87 . . 242 25 25 ASP CB C 41.327 . . 243 25 25 ASP N N 112.839 . . 244 26 26 ALA H H 8.73 . . 245 26 26 ALA HA H 3.931 . . 246 26 26 ALA HB H 1.367 . . 247 26 26 ALA CA C 54.931 . . 248 26 26 ALA CB C 17.52 . . 249 26 26 ALA N N 122.145 . . 250 27 27 ASP H H 8.686 . . 251 27 27 ASP HA H 4.299 . . 252 27 27 ASP HB2 H 2.903 . . 253 27 27 ASP HB3 H 2.584 . . 254 27 27 ASP CA C 56.451 . . 255 27 27 ASP CB C 39.174 . . 256 27 27 ASP N N 115.38 . . 257 28 28 GLU H H 7.397 . . 258 28 28 GLU HA H 4.086 . . 259 28 28 GLU HB2 H 2.168 . . 260 28 28 GLU HB3 H 1.932 . . 261 28 28 GLU HG2 H 2.332 . . 262 28 28 GLU HG3 H 2.274 . . 263 28 28 GLU CA C 58.326 . . 264 28 28 GLU CB C 28.689 . . 265 28 28 GLU CG C 35.614 . . 266 28 28 GLU N N 120.081 . . 267 29 29 TYR H H 7.488 . . 268 29 29 TYR HA H 4.083 . . 269 29 29 TYR HB2 H 2.941 . . 270 29 29 TYR HB3 H 2.778 . . 271 29 29 TYR CA C 60.378 . . 272 29 29 TYR CB C 38.699 . . 273 29 29 TYR N N 121.205 . . 274 30 30 LEU H H 8.2 . . 275 30 30 LEU HA H 3.909 . . 276 30 30 LEU HB2 H 1.752 . . 277 30 30 LEU HB3 H 1.627 . . 278 30 30 LEU HG H 1.809 . . 279 30 30 LEU HD1 H 0.924 . . 280 30 30 LEU HD2 H 0.87 . . 281 30 30 LEU CA C 56.348 . . 282 30 30 LEU CB C 41.24 . . 283 30 30 LEU CG C 26.821 . . 284 30 30 LEU CD1 C 23.304 . . 285 30 30 LEU CD2 C 23.304 . . 286 30 30 LEU N N 118.828 . . 287 31 31 ARG H H 7.108 . . 288 31 31 ARG HA H 4.101 . . 289 31 31 ARG HB2 H 1.937 . . 290 31 31 ARG HB3 H 1.795 . . 291 31 31 ARG HG2 H 1.814 . . 292 31 31 ARG HG3 H 1.623 . . 293 31 31 ARG HD2 H 3.243 . . 294 31 31 ARG CA C 58.365 . . 295 31 31 ARG CB C 30.196 . . 296 31 31 ARG CG C 27.101 . . 297 31 31 ARG CD C 42.648 . . 298 31 31 ARG N N 118.22 . . 299 32 32 GLU H H 7.495 . . 300 32 32 GLU HA H 4.885 . . 301 32 32 GLU HB2 H 2.036 . . 302 32 32 GLU HB3 H 1.958 . . 303 32 32 GLU HG2 H 1.857 . . 304 32 32 GLU HG3 H 1.818 . . 305 32 32 GLU CA C 55.339 . . 306 32 32 GLU CB C 31.698 . . 307 32 32 GLU CG C 35.614 . . 308 32 32 GLU N N 117.98 . . 309 33 33 HIS H H 8.274 . . 310 33 33 HIS HA H 4.552 . . 311 33 33 HIS HB2 H 2.939 . . 312 33 33 HIS HB3 H 2.711 . . 313 33 33 HIS CA C 53.766 . . 314 33 33 HIS CB C 29.94 . . 315 33 33 HIS N N 118.257 . . 316 34 34 ILE H H 9.984 . . 317 34 34 ILE HA H 3.946 . . 318 34 34 ILE HB H 1.163 . . 319 34 34 ILE HG12 H 0.931 . . 320 34 34 ILE HG13 H -0.598 . . 321 34 34 ILE HG2 H 0.114 . . 322 34 34 ILE CA C 59.682 . . 323 34 34 ILE CB C 37.959 . . 324 34 34 ILE CG1 C 27.605 . . 325 34 34 ILE CG2 C 16.007 . . 326 34 34 ILE CD1 C 10.993 . . 327 34 34 ILE N N 127.809 . . 328 35 35 PRO HA H 4.196 . . 329 35 35 PRO HB2 H 2.14 . . 330 35 35 PRO HB3 H 1.553 . . 331 35 35 PRO HG2 H 2.006 . . 332 35 35 PRO HD2 H 3.997 . . 333 35 35 PRO HD3 H 3.954 . . 334 36 36 GLU H H 8.557 . . 335 36 36 GLU HA H 4.087 . . 336 36 36 GLU HB2 H 1.944 . . 337 36 36 GLU HB3 H 1.87 . . 338 36 36 GLU HG2 H 2.298 . . 339 36 36 GLU HG3 H 2.186 . . 340 36 36 GLU CA C 57.861 . . 341 36 36 GLU CB C 28.091 . . 342 36 36 GLU CG C 36.177 . . 343 36 36 GLU N N 114.414 . . 344 37 37 ALA H H 8.098 . . 345 37 37 ALA HA H 4.467 . . 346 37 37 ALA HB H 1.57 . . 347 37 37 ALA CA C 51.978 . . 348 37 37 ALA CB C 20.438 . . 349 37 37 ALA N N 122.882 . . 350 38 38 ASP H H 8.988 . . 351 38 38 ASP HA H 4.843 . . 352 38 38 ASP HB2 H 2.381 . . 353 38 38 ASP HB3 H 1.565 . . 354 38 38 ASP CA C 52.614 . . 355 38 38 ASP CB C 44.402 . . 356 38 38 ASP N N 124.471 . . 357 39 39 LEU H H 8.115 . . 358 39 39 LEU HA H 4.328 . . 359 39 39 LEU HB2 H 1.116 . . 360 39 39 LEU HG H 1.058 . . 361 39 39 LEU HD1 H 0.51 . . 362 39 39 LEU HD2 H 0.416 . . 363 39 39 LEU CA C 53.846 . . 364 39 39 LEU CB C 41.22 . . 365 39 39 LEU CG C 26.235 . . 366 39 39 LEU CD1 C 20.545 . . 367 39 39 LEU CD2 C 24.579 . . 368 39 39 LEU N N 123.936 . . 369 40 40 ALA H H 8.655 . . 370 40 40 ALA HA H 4.407 . . 371 40 40 ALA HB H 0.995 . . 372 40 40 ALA CA C 48.784 . . 373 40 40 ALA CB C 17.979 . . 374 40 40 ALA N N 131.297 . . 375 41 41 PRO HA H 4.104 . . 376 41 41 PRO HB2 H 2.392 . . 377 41 41 PRO HB3 H 1.64 . . 378 41 41 PRO HG2 H 2.109 . . 379 41 41 PRO HG3 H 2.059 . . 380 41 41 PRO HD2 H 3.43 . . 381 41 41 PRO HD3 H 3.278 . . 382 41 41 PRO CA C 61.391 . . 383 41 41 PRO CB C 32.097 . . 384 41 41 PRO CG C 26.596 . . 385 41 41 PRO CD C 49.288 . . 386 42 42 LEU H H 8.292 . . 387 42 42 LEU HA H 3.871 . . 388 42 42 LEU HB2 H 1.866 . . 389 42 42 LEU HB3 H 1.396 . . 390 42 42 LEU HG H 1.63 . . 391 42 42 LEU HD1 H 0.732 . . 392 42 42 LEU HD2 H 0.671 . . 393 42 42 LEU CA C 57.861 . . 394 42 42 LEU CB C 40.826 . . 395 42 42 LEU CG C 25.588 . . 396 42 42 LEU CD1 C 25.084 . . 397 42 42 LEU CD2 C 21.554 . . 398 42 42 LEU N N 125.573 . . 399 43 43 SER H H 8.434 . . 400 43 43 SER HA H 4.144 . . 401 43 43 SER HB2 H 3.877 . . 402 43 43 SER HB3 H 3.795 . . 403 43 43 SER CA C 60.497 . . 404 43 43 SER CB C 61.416 . . 405 43 43 SER N N 110.669 . . 406 44 44 VAL H H 7.156 . . 407 44 44 VAL HA H 3.824 . . 408 44 44 VAL HB H 2.159 . . 409 44 44 VAL HG1 H 0.952 . . 410 44 44 VAL HG2 H 0.891 . . 411 44 44 VAL CA C 64.924 . . 412 44 44 VAL CB C 31.135 . . 413 44 44 VAL CG1 C 21.545 . . 414 44 44 VAL CG2 C 19.537 . . 415 44 44 VAL N N 123.933 . . 416 45 45 LEU H H 7.979 . . 417 45 45 LEU HA H 3.823 . . 418 45 45 LEU HB2 H 1.969 . . 419 45 45 LEU HB3 H 1.152 . . 420 45 45 LEU HG H 1.592 . . 421 45 45 LEU HD1 H 1.149 . . 422 45 45 LEU HD2 H 0.696 . . 423 45 45 LEU CA C 56.852 . . 424 45 45 LEU CB C 40.798 . . 425 45 45 LEU CG C 25.062 . . 426 45 45 LEU CD1 C 22.717 . . 427 45 45 LEU N N 121.15 . . 428 46 46 GLU H H 8.492 . . 429 46 46 GLU HA H 3.808 . . 430 46 46 GLU HB2 H 2.009 . . 431 46 46 GLU HB3 H 1.931 . . 432 46 46 GLU HG2 H 2.339 . . 433 46 46 GLU HG3 H 2.317 . . 434 46 46 GLU CA C 58.365 . . 435 46 46 GLU CB C 29.624 . . 436 46 46 GLU CG C 36.682 . . 437 46 46 GLU N N 116.256 . . 438 47 47 GLN H H 7.407 . . 439 47 47 GLN HA H 4.279 . . 440 47 47 GLN HB2 H 2.159 . . 441 47 47 GLN HB3 H 2.127 . . 442 47 47 GLN HG2 H 2.489 . . 443 47 47 GLN HG3 H 2.353 . . 444 47 47 GLN HE21 H 7.72 . . 445 47 47 GLN HE22 H 6.468 . . 446 47 47 GLN CA C 56.852 . . 447 47 47 GLN CB C 29.119 . . 448 47 47 GLN CG C 33.269 . . 449 47 47 GLN N N 117.261 . . 450 47 47 GLN NE2 N 112.39 . . 451 48 48 SER H H 8.561 . . 452 48 48 SER HA H 4.554 . . 453 48 48 SER HB2 H 3.902 . . 454 48 48 SER HB3 H 3.799 . . 455 48 48 SER CA C 57.956 . . 456 48 48 SER CB C 63.912 . . 457 48 48 SER N N 111.726 . . 458 49 49 GLY H H 7.836 . . 459 49 49 GLY HA2 H 4.215 . . 460 49 49 GLY HA3 H 3.822 . . 461 49 49 GLY CA C 43.894 . . 462 49 49 GLY N N 111.545 . . 463 50 50 LEU H H 8.546 . . 464 50 50 LEU HA H 4.239 . . 465 50 50 LEU HB2 H 1.649 . . 466 50 50 LEU HB3 H 1.234 . . 467 50 50 LEU HG H 1.523 . . 468 50 50 LEU HD1 H 0.857 . . 469 50 50 LEU HD2 H 0.768 . . 470 50 50 LEU CA C 51.985 . . 471 50 50 LEU CB C 42.674 . . 472 50 50 LEU CG C 27.101 . . 473 50 50 LEU CD1 C 24.579 . . 474 50 50 LEU CD2 C 24.075 . . 475 50 50 LEU N N 121.541 . . 476 51 51 PRO HA H 4.342 . . 477 51 51 PRO HB2 H 2.378 . . 478 51 51 PRO HB3 H 1.71 . . 479 51 51 PRO HG2 H 1.99 . . 480 51 51 PRO CB C 31.639 . . 481 52 52 ALA H H 8.538 . . 482 52 52 ALA HA H 3.849 . . 483 52 52 ALA HB H 1.413 . . 484 52 52 ALA CA C 54.883 . . 485 52 52 ALA CB C 17.715 . . 486 52 52 ALA N N 127.008 . . 487 53 53 LYS H H 8.326 . . 488 53 53 LYS HA H 4.139 . . 489 53 53 LYS HB2 H 1.853 . . 490 53 53 LYS HB3 H 1.736 . . 491 53 53 LYS HG2 H 1.41 . . 492 53 53 LYS HG3 H 1.362 . . 493 53 53 LYS HD2 H 1.666 . . 494 53 53 LYS HD3 H 1.623 . . 495 53 53 LYS HE2 H 2.903 . . 496 53 53 LYS HE3 H 2.898 . . 497 53 53 LYS CA C 56.852 . . 498 53 53 LYS CB C 31.386 . . 499 53 53 LYS CG C 24.075 . . 500 53 53 LYS CD C 27.993 . . 501 53 53 LYS CE C 41.22 . . 502 53 53 LYS N N 114.535 . . 503 54 54 LEU H H 7.745 . . 504 54 54 LEU HA H 4.297 . . 505 54 54 LEU HB2 H 1.702 . . 506 54 54 LEU HB3 H 1.593 . . 507 54 54 LEU HG H 1.493 . . 508 54 54 LEU HD1 H 0.763 . . 509 54 54 LEU HD2 H 0.702 . . 510 54 54 LEU CA C 53.485 . . 511 54 54 LEU CB C 40.857 . . 512 54 54 LEU CG C 26.092 . . 513 54 54 LEU CD1 C 25.062 . . 514 54 54 LEU CD2 C 25.062 . . 515 54 54 LEU N N 118.515 . . 516 55 55 ARG H H 6.938 . . 517 55 55 ARG HA H 3.979 . . 518 55 55 ARG HB2 H 1.765 . . 519 55 55 ARG HB3 H 1.683 . . 520 55 55 ARG HG2 H 1.625 . . 521 55 55 ARG HG3 H 1.459 . . 522 55 55 ARG HD2 H 3.151 . . 523 55 55 ARG HD3 H 3.106 . . 524 55 55 ARG CA C 56.949 . . 525 55 55 ARG CB C 28.613 . . 526 55 55 ARG CG C 26.821 . . 527 55 55 ARG CD C 42.648 . . 528 55 55 ARG N N 117.612 . . 529 56 56 HIS H H 7.237 . . 530 56 56 HIS HA H 4.614 . . 531 56 56 HIS HB2 H 3.015 . . 532 56 56 HIS HB3 H 2.849 . . 533 56 56 HIS CA C 54.879 . . 534 56 56 HIS CB C 32.648 . . 535 56 56 HIS N N 123.269 . . 536 57 57 GLU H H 7.625 . . 537 57 57 GLU HA H 4.036 . . 538 57 57 GLU HB2 H 2.204 . . 539 57 57 GLU HB3 H 1.859 . . 540 57 57 GLU HG2 H 2.481 . . 541 57 57 GLU HG3 H 2.012 . . 542 57 57 GLU CA C 58.871 . . 543 57 57 GLU CB C 29.158 . . 544 57 57 GLU N N 120.895 . . 545 58 58 GLN H H 8.336 . . 546 58 58 GLN HA H 5.425 . . 547 58 58 GLN HB2 H 2.16 . . 548 58 58 GLN HB3 H 1.857 . . 549 58 58 GLN HG2 H 2.04 . . 550 58 58 GLN HG3 H 2.358 . . 551 58 58 GLN CA C 54.91 . . 552 58 58 GLN CB C 32.285 . . 553 58 58 GLN CG C 33.855 . . 554 58 58 GLN N N 118.664 . . 555 59 59 ILE H H 8.687 . . 556 59 59 ILE HA H 4.523 . . 557 59 59 ILE HB H 1.213 . . 558 59 59 ILE HG12 H 1.379 . . 559 59 59 ILE HG2 H 0.874 . . 560 59 59 ILE HD1 H -0.061 . . 561 59 59 ILE CA C 58.869 . . 562 59 59 ILE CB C 42.332 . . 563 59 59 ILE CG1 C 26.821 . . 564 59 59 ILE CG2 C 13.924 . . 565 59 59 ILE CD1 C 16.511 . . 566 59 59 ILE N N 123.505 . . 567 60 60 ILE H H 9.005 . . 568 60 60 ILE HA H 4.996 . . 569 60 60 ILE HB H 1.651 . . 570 60 60 ILE HG12 H 1.426 . . 571 60 60 ILE HG13 H 0.627 . . 572 60 60 ILE HG2 H 0.627 . . 573 60 60 ILE HD1 H 0.621 . . 574 60 60 ILE CA C 57.357 . . 575 60 60 ILE CB C 39.14 . . 576 60 60 ILE CG1 C 25.588 . . 577 60 60 ILE CG2 C 17.577 . . 578 60 60 ILE CD1 C 15.097 . . 579 60 60 ILE N N 126.464 . . 580 61 61 PHE H H 8.933 . . 581 61 61 PHE HA H 5.792 . . 582 61 61 PHE HB2 H 2.825 . . 583 61 61 PHE HB3 H 2.715 . . 584 61 61 PHE HD1 H 7.065 . . 585 61 61 PHE HD2 H 7.065 . . 586 61 61 PHE HE1 H 6.975 . . 587 61 61 PHE HE2 H 6.975 . . 588 61 61 PHE HZ H 6.88 . . 589 61 61 PHE CA C 56.178 . . 590 61 61 PHE CB C 42.879 . . 591 61 61 PHE CD1 C 131.484 . . 592 61 61 PHE CE1 C 129.971 . . 593 61 61 PHE CZ C 127.449 . . 594 61 61 PHE N N 124.441 . . 595 62 62 HIS H H 9.191 . . 596 62 62 HIS HA H 5.93 . . 597 62 62 HIS HB2 H 3.188 . . 598 62 62 HIS HB3 H 2.715 . . 599 62 62 HIS HD1 H 11.383 . . 600 62 62 HIS CA C 53.322 . . 601 62 62 HIS CB C 35.673 . . 602 62 62 HIS CD2 C 126.092 . . 603 62 62 HIS N N 117.494 . . 604 62 62 HIS ND1 N 197.541 . . 605 63 63 CYS H H 8.131 . . 606 63 63 CYS HA H 5.032 . . 607 63 63 CYS HB2 H 3.672 . . 608 63 63 CYS HB3 H 2.52 . . 609 63 63 CYS CA C 56.131 . . 610 63 63 CYS CB C 28.109 . . 611 63 63 CYS N N 120.22 . . 612 64 64 GLN HE21 H 8.262 . . 613 64 64 GLN HE22 H 7.542 . . 614 64 64 GLN NE2 N 120.709 . . 615 65 65 ALA H H 8.972 . . 616 65 65 ALA HA H 5.088 . . 617 65 65 ALA HB H 1.464 . . 618 65 65 ALA CA C 49.793 . . 619 65 65 ALA CB C 19.775 . . 620 65 65 ALA N N 119.272 . . 621 66 66 GLY H H 8.737 . . 622 66 66 GLY HA2 H 4.508 . . 623 66 66 GLY HA3 H 4.047 . . 624 66 66 GLY CA C 44.934 . . 625 66 66 GLY N N 113.296 . . 626 67 67 LYS H H 8.169 . . 627 67 67 LYS HA H 4.208 . . 628 67 67 LYS HB2 H 2.136 . . 629 67 67 LYS HB3 H 1.905 . . 630 67 67 LYS CA C 58.4 . . 631 67 67 LYS N N 121.3 . . 632 68 68 ARG H H 9.067 . . 633 68 68 ARG HA H 4.2 . . 634 68 68 ARG HG2 H 1.212 . . 635 68 68 ARG HD2 H 2.172 . . 636 68 68 ARG HD3 H 1.903 . . 637 68 68 ARG N N 126.092 . . 638 69 69 THR H H 10.147 . . 639 69 69 THR HA H 3.576 . . 640 69 69 THR HB H 4.109 . . 641 69 69 THR HG1 H 1.906 . . 642 69 69 THR HG2 H 1.127 . . 643 69 69 THR CA C 65.397 . . 644 69 69 THR CB C 66.938 . . 645 69 69 THR CG2 C 23.571 . . 646 69 69 THR N N 117.153 . . 647 70 70 SER H H 7.347 . . 648 70 70 SER HA H 4.126 . . 649 70 70 SER HB2 H 4.001 . . 650 70 70 SER HB3 H 3.926 . . 651 70 70 SER CA C 61.391 . . 652 70 70 SER CB C 65.425 . . 653 70 70 SER N N 113.686 . . 654 71 71 ASN H H 7.863 . . 655 71 71 ASN HA H 4.191 . . 656 71 71 ASN HB2 H 2.813 . . 657 71 71 ASN HB3 H 2.773 . . 658 71 71 ASN HD21 H 7.506 . . 659 71 71 ASN HD22 H 6.895 . . 660 71 71 ASN CA C 54.596 . . 661 71 71 ASN CB C 38.391 . . 662 71 71 ASN N N 118.257 . . 663 71 71 ASN ND2 N 112.39 . . 664 72 72 ASN H H 7.252 . . 665 72 72 ASN HA H 5.126 . . 666 72 72 ASN HB2 H 2.637 . . 667 72 72 ASN HB3 H 2.299 . . 668 72 72 ASN HD21 H 7.981 . . 669 72 72 ASN HD22 H 7.173 . . 670 72 72 ASN CA C 52.343 . . 671 72 72 ASN CB C 39.165 . . 672 72 72 ASN N N 115.529 . . 673 72 72 ASN ND2 N 117.237 . . 674 73 73 ALA H H 7.102 . . 675 73 73 ALA HA H 3.706 . . 676 73 73 ALA HB H 1.488 . . 677 73 73 ALA CA C 56.348 . . 678 73 73 ALA CB C 18.528 . . 679 73 73 ALA N N 125.388 . . 680 74 74 ASP H H 8.365 . . 681 74 74 ASP HA H 4.218 . . 682 74 74 ASP HB2 H 2.596 . . 683 74 74 ASP HB3 H 2.528 . . 684 74 74 ASP CA C 55.844 . . 685 74 74 ASP CB C 38.699 . . 686 74 74 ASP N N 115.501 . . 687 75 75 LYS H H 7.57 . . 688 75 75 LYS HA H 4.028 . . 689 75 75 LYS HB2 H 1.806 . . 690 75 75 LYS HB3 H 1.693 . . 691 75 75 LYS HG2 H 1.426 . . 692 75 75 LYS HG3 H 1.342 . . 693 75 75 LYS HD2 H 1.63 . . 694 75 75 LYS HE2 H 2.932 . . 695 75 75 LYS CA C 57.861 . . 696 75 75 LYS CB C 31.66 . . 697 75 75 LYS CG C 23.89 . . 698 75 75 LYS CD C 27.407 . . 699 75 75 LYS CE C 41.068 . . 700 75 75 LYS N N 122.469 . . 701 76 76 LEU H H 8.069 . . 702 76 76 LEU HA H 3.54 . . 703 76 76 LEU HB2 H 1.526 . . 704 76 76 LEU HB3 H 0.646 . . 705 76 76 LEU HG H 1.329 . . 706 76 76 LEU HD1 H 0.279 . . 707 76 76 LEU HD2 H -0.221 . . 708 76 76 LEU CA C 56.852 . . 709 76 76 LEU CB C 39.239 . . 710 76 76 LEU CG C 25.062 . . 711 76 76 LEU CD1 C 24.476 . . 712 76 76 LEU CD2 C 20.041 . . 713 76 76 LEU N N 119.196 . . 714 77 77 ALA H H 8.062 . . 715 77 77 ALA HA H 3.973 . . 716 77 77 ALA HB H 1.423 . . 717 77 77 ALA CA C 53.792 . . 718 77 77 ALA CB C 17.353 . . 719 77 77 ALA N N 120.302 . . 720 78 78 ALA H H 7.272 . . 721 78 78 ALA HA H 4.138 . . 722 78 78 ALA HB H 1.455 . . 723 78 78 ALA CA C 54.049 . . 724 78 78 ALA CB C 17.52 . . 725 78 78 ALA N N 119.602 . . 726 79 79 ILE H H 8.17 . . 727 79 79 ILE HA H 3.799 . . 728 79 79 ILE HB H 1.821 . . 729 79 79 ILE HG12 H 1.763 . . 730 79 79 ILE HG13 H 1.064 . . 731 79 79 ILE HG2 H 0.865 . . 732 79 79 ILE HD1 H 0.56 . . 733 79 79 ILE CA C 63.614 . . 734 79 79 ILE CB C 38.422 . . 735 79 79 ILE CG1 C 28.579 . . 736 79 79 ILE CG2 C 17.52 . . 737 79 79 ILE CD1 C 13.485 . . 738 79 79 ILE N N 118.809 . . 739 80 80 ALA H H 7.853 . . 740 80 80 ALA HA H 4.443 . . 741 80 80 ALA HB H 1.513 . . 742 80 80 ALA CA C 50.801 . . 743 80 80 ALA CB C 19.612 . . 744 80 80 ALA N N 118.736 . . 745 81 81 ALA H H 7.19 . . 746 81 81 ALA HA H 4.443 . . 747 81 81 ALA HB H 1.421 . . 748 81 81 ALA CA C 51.305 . . 749 81 81 ALA CB C 16.511 . . 750 81 81 ALA N N 124.485 . . 751 82 82 PRO HB2 H 2.46 . . 752 82 82 PRO HB3 H 1.979 . . 753 82 82 PRO HG2 H 1.899 . . 754 82 82 PRO HG3 H 1.669 . . 755 82 82 PRO HD2 H 3.493 . . 756 82 82 PRO HD3 H 3.383 . . 757 82 82 PRO CG C 23.571 . . 758 82 82 PRO CD C 48.784 . . 759 83 83 ALA H H 8.472 . . 760 83 83 ALA HA H 4.13 . . 761 83 83 ALA HB H 1.322 . . 762 83 83 ALA CA C 52.314 . . 763 83 83 ALA CB C 19.001 . . 764 83 83 ALA N N 128.367 . . 765 84 84 GLU H H 8.101 . . 766 84 84 GLU HA H 4.224 . . 767 84 84 GLU HB2 H 2.011 . . 768 84 84 GLU HB3 H 1.93 . . 769 84 84 GLU HG2 H 2.204 . . 770 84 84 GLU HG3 H 2.115 . . 771 84 84 GLU CA C 55.937 . . 772 84 84 GLU CB C 30.213 . . 773 84 84 GLU CG C 35.614 . . 774 84 84 GLU N N 122.108 . . 775 85 85 ILE H H 7.839 . . 776 85 85 ILE HA H 5.226 . . 777 85 85 ILE HB H 1.681 . . 778 85 85 ILE HG12 H 1.45 . . 779 85 85 ILE HG13 H 1.428 . . 780 85 85 ILE HG2 H 0.9 . . 781 85 85 ILE HD1 H 0.785 . . 782 85 85 ILE CA C 58.365 . . 783 85 85 ILE CB C 39.707 . . 784 85 85 ILE CG1 C 26.092 . . 785 85 85 ILE CG2 C 18.614 . . 786 85 85 ILE CD1 C 14.494 . . 787 85 85 ILE N N 122.808 . . 788 86 86 PHE H H 8.986 . . 789 86 86 PHE HA H 5.393 . . 790 86 86 PHE HB2 H 2.853 . . 791 86 86 PHE HB3 H 2.631 . . 792 86 86 PHE HD1 H 6.957 . . 793 86 86 PHE HD2 H 6.957 . . 794 86 86 PHE HE1 H 7.05 . . 795 86 86 PHE HE2 H 7.05 . . 796 86 86 PHE HZ H 7.146 . . 797 86 86 PHE CA C 54.509 . . 798 86 86 PHE CB C 42.878 . . 799 86 86 PHE CD1 C 131.484 . . 800 86 86 PHE CE1 C 129.467 . . 801 86 86 PHE CZ C 128.962 . . 802 86 86 PHE N N 122.937 . . 803 87 87 LEU H H 8.789 . . 804 87 87 LEU HA H 5.302 . . 805 87 87 LEU HB2 H 1.895 . . 806 87 87 LEU HB3 H 1.388 . . 807 87 87 LEU HG H 1.602 . . 808 87 87 LEU HD1 H 0.844 . . 809 87 87 LEU HD2 H 0.793 . . 810 87 87 LEU CA C 51.81 . . 811 87 87 LEU CB C 42.059 . . 812 87 87 LEU CG C 26.092 . . 813 87 87 LEU CD1 C 23.304 . . 814 87 87 LEU CD2 C 24.579 . . 815 87 87 LEU N N 120.712 . . 816 88 88 LEU H H 8.227 . . 817 88 88 LEU HA H 4.434 . . 818 88 88 LEU HB2 H 2.048 . . 819 88 88 LEU HB3 H 0.953 . . 820 88 88 LEU HG H 1.617 . . 821 88 88 LEU HD1 H 0.844 . . 822 88 88 LEU HD2 H 0.475 . . 823 88 88 LEU CA C 54.331 . . 824 88 88 LEU CB C 42.648 . . 825 88 88 LEU CG C 25.588 . . 826 88 88 LEU CD1 C 23.571 . . 827 88 88 LEU CD2 C 26.092 . . 828 88 88 LEU N N 125.02 . . 829 89 89 GLU H H 9.343 . . 830 89 89 GLU HA H 3.881 . . 831 89 89 GLU HB2 H 1.946 . . 832 89 89 GLU HB3 H 1.739 . . 833 89 89 GLU N N 136.369 . . 834 90 90 ASP H H 9.022 . . 835 90 90 ASP HA H 4.175 . . 836 90 90 ASP HB2 H 2.938 . . 837 90 90 ASP HB3 H 2.064 . . 838 90 90 ASP N N 120.709 . . 839 91 91 GLY H H 7.858 . . 840 91 91 GLY HA2 H 3.764 . . 841 91 91 GLY HA3 H 3.687 . . 842 91 91 GLY CA C 46.263 . . 843 91 91 GLY N N 105.049 . . 844 92 92 ILE H H 8.076 . . 845 92 92 ILE HA H 3.888 . . 846 92 92 ILE HB H 1.493 . . 847 92 92 ILE HG12 H 1.187 . . 848 92 92 ILE HG2 H 1.228 . . 849 92 92 ILE HD1 H 0.741 . . 850 92 92 ILE CA C 61.9 . . 851 92 92 ILE CB C 37.243 . . 852 92 92 ILE CG1 C 29.175 . . 853 92 92 ILE CG2 C 16.064 . . 854 92 92 ILE CD1 C 14.047 . . 855 92 92 ILE N N 122.127 . . 856 93 93 ASP H H 9.089 . . 857 93 93 ASP HA H 4.443 . . 858 93 93 ASP HB2 H 3.044 . . 859 93 93 ASP HB3 H 2.681 . . 860 93 93 ASP CA C 57.357 . . 861 93 93 ASP CB C 38.194 . . 862 93 93 ASP N N 127.038 . . 863 94 94 GLY H H 8.046 . . 864 94 94 GLY HA2 H 3.908 . . 865 94 94 GLY HA3 H 3.828 . . 866 94 94 GLY CA C 44.75 . . 867 94 94 GLY N N 111.411 . . 868 95 95 TRP H H 7.918 . . 869 95 95 TRP HA H 3.798 . . 870 95 95 TRP HB2 H 2.884 . . 871 95 95 TRP HB3 H 3.636 . . 872 95 95 TRP HD1 H 6.393 . . 873 95 95 TRP HE1 H 10.448 . . 874 95 95 TRP HE3 H 7.033 . . 875 95 95 TRP HZ2 H 7.437 . . 876 95 95 TRP HZ3 H 6.731 . . 877 95 95 TRP HH2 H 6.847 . . 878 95 95 TRP CA C 60.852 . . 879 95 95 TRP CB C 28.663 . . 880 95 95 TRP CD1 C 125.937 . . 881 95 95 TRP CZ2 C 115.347 . . 882 95 95 TRP N N 127.574 . . 883 95 95 TRP NE1 N 134.412 . . 884 96 96 LYS H H 8.625 . . 885 96 96 LYS HA H 4.079 . . 886 96 96 LYS HB2 H 1.887 . . 887 96 96 LYS HB3 H 1.861 . . 888 96 96 LYS CA C 59.091 . . 889 96 96 LYS CB C 31.623 . . 890 96 96 LYS N N 117.374 . . 891 97 97 LYS H H 8.233 . . 892 97 97 LYS HA H 4.021 . . 893 97 97 LYS HB2 H 1.941 . . 894 97 97 LYS CA C 58.787 . . 895 97 97 LYS CB C 31.542 . . 896 97 97 LYS N N 123.49 . . 897 98 98 ALA H H 7.48 . . 898 98 98 ALA HA H 4.246 . . 899 98 98 ALA HB H 1.255 . . 900 98 98 ALA CA C 51.305 . . 901 98 98 ALA CB C 17.744 . . 902 98 98 ALA N N 120.321 . . 903 99 99 GLY H H 7.866 . . 904 99 99 GLY HA2 H 3.986 . . 905 99 99 GLY HA3 H 3.67 . . 906 99 99 GLY CA C 44.246 . . 907 99 99 GLY N N 106.984 . . 908 100 100 LEU H H 6.943 . . 909 100 100 LEU HA H 4.277 . . 910 100 100 LEU HB2 H 0.325 . . 911 100 100 LEU HG H 0.674 . . 912 100 100 LEU HD1 H 0.246 . . 913 100 100 LEU CA C 52.314 . . 914 100 100 LEU CB C 36.704 . . 915 100 100 LEU CG C 25.612 . . 916 100 100 LEU CD1 C 21.049 . . 917 100 100 LEU CD2 C 23.304 . . 918 100 100 LEU N N 122.993 . . 919 101 101 PRO HA H 4.547 . . 920 101 101 PRO HB2 H 2.287 . . 921 101 101 PRO HB3 H 1.865 . . 922 101 101 PRO HG2 H 2.125 . . 923 101 101 PRO HG3 H 1.988 . . 924 101 101 PRO HD2 H 3.675 . . 925 101 101 PRO HD3 H 3.651 . . 926 101 101 PRO CB C 32.097 . . 927 102 102 VAL H H 7.964 . . 928 102 102 VAL HA H 4.455 . . 929 102 102 VAL HB H 1.798 . . 930 102 102 VAL HG1 H 0.799 . . 931 102 102 VAL HG2 H 0.752 . . 932 102 102 VAL CA C 58.869 . . 933 102 102 VAL CB C 35.351 . . 934 102 102 VAL CG1 C 17.52 . . 935 102 102 VAL N N 111.514 . . 936 103 103 ALA H H 8.933 . . 937 103 103 ALA HA H 4.528 . . 938 103 103 ALA HB H 0.638 . . 939 103 103 ALA CA C 49.793 . . 940 103 103 ALA CB C 18.589 . . 941 103 103 ALA N N 126.676 . . 942 104 104 VAL H H 8.195 . . 943 104 104 VAL HA H 4.52 . . 944 104 104 VAL HB H 2.044 . . 945 104 104 VAL HG1 H 0.929 . . 946 104 104 VAL HG2 H 0.871 . . 947 104 104 VAL CA C 59.374 . . 948 104 104 VAL CB C 33.884 . . 949 104 104 VAL CG1 C 20.545 . . 950 104 104 VAL CG2 C 19.2 . . 951 104 104 VAL N N 120.8 . . 952 105 105 ASN H H 8.119 . . 953 105 105 ASN HA H 4.731 . . 954 105 105 ASN HB2 H 2.894 . . 955 105 105 ASN HB3 H 2.704 . . 956 105 105 ASN HD21 H 7.493 . . 957 105 105 ASN HD22 H 6.84 . . 958 105 105 ASN CA C 53.2 . . 959 105 105 ASN CB C 37.959 . . 960 105 105 ASN N N 123.826 . . 961 105 105 ASN ND2 N 112.879 . . 962 106 106 LYS H H 8.34 . . 963 106 106 LYS N N 123.804 . . 964 107 107 SER H H 8.126 . . 965 107 107 SER HB3 H 4.056 . . 966 108 108 GLN H H 7.883 . . 967 108 108 GLN HA H 4.154 . . 968 108 108 GLN HE21 H 7.988 . . 969 108 108 GLN HE22 H 7.139 . . 970 108 108 GLN N N 127.293 . . 971 108 108 GLN NE2 N 116.305 . . stop_ save_