data_34010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; S-nitrosylated 3D NMR structure of the cytoplasmic rhodanese domain of the inner membrane protein YgaP from Escherichia coli ; _BMRB_accession_number 34010 _BMRB_flat_file_name bmr34010.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" 516 "13C chemical shifts" 310 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 . 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] S-nitrosylated 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_3D_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TROSY' _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 '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HNCACB' '3D HN(CO)CA' '2D TROSY' 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 8.144 0.003 . 2 1 1 ALA HA H 4.245 0.002 . 3 1 1 ALA HB H 1.327 0.000 . 4 1 1 ALA CA C 51.808 0.104 . 5 1 1 ALA CB C 18.643 0.000 . 6 2 2 LEU H H 7.890 0.000 . 7 2 2 LEU HA H 4.474 0.004 . 8 2 2 LEU HB2 H 1.544 0.004 . 9 2 2 LEU HB3 H 1.436 0.004 . 10 2 2 LEU HG H 1.583 0.004 . 11 2 2 LEU HD1 H 0.790 0.003 . 12 2 2 LEU HD2 H 0.712 0.002 . 13 2 2 LEU CA C 53.827 0.000 . 14 2 2 LEU CB C 42.229 0.000 . 15 2 2 LEU CG C 26.419 0.000 . 16 2 2 LEU CD1 C 22.925 0.000 . 17 2 2 LEU CD2 C 22.925 0.000 . 18 3 3 THR H H 7.947 0.000 . 19 3 3 THR HA H 4.465 0.004 . 20 3 3 THR HB H 4.098 0.000 . 21 3 3 THR HG2 H 1.285 0.000 . 22 3 3 THR CA C 61.391 0.000 . 23 3 3 THR CB C 69.745 0.000 . 24 3 3 THR CG2 C 21.294 0.000 . 25 4 4 THR H H 8.516 0.003 . 26 4 4 THR HA H 5.255 0.005 . 27 4 4 THR HB H 4.134 0.003 . 28 4 4 THR HG2 H 1.209 0.004 . 29 4 4 THR CA C 61.595 0.000 . 30 4 4 THR CB C 69.027 0.000 . 31 4 4 THR CG2 C 21.049 0.000 . 32 5 5 ILE H H 8.917 0.006 . 33 5 5 ILE HA H 4.974 0.000 . 34 5 5 ILE HB H 1.822 0.005 . 35 5 5 ILE HG12 H 1.578 0.006 . 36 5 5 ILE HG13 H 1.158 0.006 . 37 5 5 ILE HG2 H 0.843 0.001 . 38 5 5 ILE HD1 H 0.338 0.000 . 39 5 5 ILE CA C 58.098 0.000 . 40 5 5 ILE CB C 42.520 0.077 . 41 5 5 ILE CG1 C 28.515 0.000 . 42 5 5 ILE CG2 C 17.334 0.000 . 43 5 5 ILE CD1 C 14.306 0.000 . 44 7 7 PRO HA H 3.997 0.004 . 45 7 7 PRO HB2 H 2.308 0.000 . 46 7 7 PRO HB3 H 1.962 0.000 . 47 7 7 PRO HG2 H 2.110 0.005 . 48 7 7 PRO HG3 H 1.651 0.002 . 49 7 7 PRO HD2 H 3.945 0.006 . 50 7 7 PRO HD3 H 3.779 0.005 . 51 7 7 PRO CA C 65.552 0.000 . 52 7 7 PRO CG C 27.097 0.074 . 53 7 7 PRO CD C 51.110 0.000 . 54 8 8 HIS H H 8.111 0.002 . 55 8 8 HIS HA H 4.052 0.000 . 56 8 8 HIS HB2 H 3.026 0.004 . 57 8 8 HIS HB3 H 2.967 0.004 . 58 8 8 HIS CB C 28.737 0.037 . 59 9 9 ASP H H 7.633 0.000 . 60 9 9 ASP HA H 4.339 0.000 . 61 9 9 ASP HB2 H 2.846 0.001 . 62 9 9 ASP HB3 H 2.478 0.000 . 63 9 9 ASP CA C 56.465 0.005 . 64 9 9 ASP CB C 39.230 0.000 . 65 10 10 ALA H H 8.818 0.007 . 66 10 10 ALA HA H 3.757 0.000 . 67 10 10 ALA HB H 1.506 0.006 . 68 10 10 ALA CA C 54.331 0.000 . 69 10 10 ALA CB C 17.549 0.000 . 70 11 11 GLN H H 8.343 0.003 . 71 11 11 GLN HA H 3.990 0.002 . 72 11 11 GLN HB2 H 2.112 0.000 . 73 11 11 GLN HB3 H 2.002 0.000 . 74 11 11 GLN HG2 H 2.354 0.003 . 75 11 11 GLN HG3 H 2.220 0.000 . 76 11 11 GLN HE21 H 7.485 0.000 . 77 11 11 GLN HE22 H 6.524 0.003 . 78 11 11 GLN CA C 59.728 0.000 . 79 11 11 GLN CB C 28.282 0.000 . 80 11 11 GLN CG C 34.093 0.092 . 81 12 12 GLU H H 7.234 0.000 . 82 12 12 GLU HA H 4.033 0.000 . 83 12 12 GLU HB2 H 2.059 0.005 . 84 12 12 GLU HB3 H 1.994 0.005 . 85 12 12 GLU HG2 H 2.342 0.000 . 86 12 12 GLU HG3 H 2.229 0.000 . 87 12 12 GLU CA C 58.797 0.000 . 88 12 12 GLU CB C 28.748 0.000 . 89 12 12 GLU CG C 34.106 0.000 . 90 13 13 LEU H H 7.577 0.003 . 91 13 13 LEU HA H 3.869 0.000 . 92 13 13 LEU HB2 H 1.504 0.000 . 93 13 13 LEU HB3 H 1.095 0.000 . 94 13 13 LEU HG H 1.400 0.001 . 95 13 13 LEU HD1 H 0.354 0.001 . 96 13 13 LEU HD2 H 0.085 0.001 . 97 13 13 LEU CA C 57.399 0.000 . 98 13 13 LEU CB C 41.085 0.036 . 99 13 13 LEU CG C 26.372 0.114 . 100 13 13 LEU CD1 C 22.426 0.098 . 101 13 13 LEU CD2 C 24.089 0.000 . 102 14 14 ILE H H 8.747 0.000 . 103 14 14 ILE HA H 3.911 0.000 . 104 14 14 ILE HB H 1.795 0.004 . 105 14 14 ILE HG12 H 1.572 0.000 . 106 14 14 ILE HG2 H 0.884 0.000 . 107 14 14 ILE HD1 H 0.747 0.004 . 108 14 14 ILE CA C 64.387 0.000 . 109 14 14 ILE CB C 38.115 0.000 . 110 14 14 ILE CG1 C 28.282 0.000 . 111 14 14 ILE CG2 C 16.402 0.000 . 112 14 14 ILE CD1 C 15.005 0.000 . 113 15 15 ALA H H 7.776 0.006 . 114 15 15 ALA HA H 4.169 0.004 . 115 15 15 ALA HB H 1.510 0.006 . 116 15 15 ALA CA C 54.138 0.000 . 117 15 15 ALA CB C 17.040 0.000 . 118 16 16 ARG H H 7.267 0.002 . 119 16 16 ARG HA H 4.386 0.001 . 120 16 16 ARG HB2 H 2.151 0.005 . 121 16 16 ARG HB3 H 1.815 0.005 . 122 16 16 ARG HG2 H 1.807 0.005 . 123 16 16 ARG HG3 H 1.680 0.005 . 124 16 16 ARG HD2 H 3.164 0.004 . 125 16 16 ARG HD3 H 3.119 0.006 . 126 16 16 ARG CA C 55.536 0.000 . 127 16 16 ARG CB C 29.990 0.140 . 128 16 16 ARG CG C 27.117 0.000 . 129 16 16 ARG CD C 42.648 0.000 . 130 17 17 GLY H H 7.762 0.000 . 131 17 17 GLY HA2 H 4.492 0.005 . 132 17 17 GLY CA C 44.732 0.040 . 133 18 18 ALA H H 7.989 0.000 . 134 18 18 ALA HA H 4.227 0.004 . 135 18 18 ALA HB H 0.883 0.001 . 136 18 18 ALA CA C 52.270 0.000 . 137 18 18 ALA CB C 18.933 0.101 . 138 19 19 LYS H H 7.638 0.000 . 139 19 19 LYS HA H 4.284 0.000 . 140 19 19 LYS HB2 H 1.597 0.004 . 141 19 19 LYS HB3 H 1.411 0.003 . 142 19 19 LYS HG2 H 1.256 0.002 . 143 19 19 LYS HD2 H 1.543 0.004 . 144 19 19 LYS HE2 H 2.803 0.004 . 145 19 19 LYS HE3 H 2.663 0.005 . 146 19 19 LYS CA C 52.274 0.000 . 147 19 19 LYS CB C 32.856 0.000 . 148 19 19 LYS CG C 23.362 0.093 . 149 19 19 LYS CD C 27.101 0.000 . 150 19 19 LYS CE C 41.220 0.000 . 151 20 20 LEU H H 8.765 0.000 . 152 20 20 LEU HA H 5.110 0.000 . 153 20 20 LEU HB2 H 1.648 0.000 . 154 20 20 LEU HB3 H 0.992 0.004 . 155 20 20 LEU HG H 0.622 0.002 . 156 20 20 LEU HD1 H 1.281 0.006 . 157 20 20 LEU HD2 H 0.365 0.000 . 158 20 20 LEU CA C 52.740 0.000 . 159 20 20 LEU CB C 43.772 0.117 . 160 20 20 LEU CG C 22.925 0.000 . 161 20 20 LEU CD1 C 26.419 0.000 . 162 20 20 LEU CD2 C 26.419 0.000 . 163 21 21 ILE H H 9.314 0.000 . 164 21 21 ILE HA H 4.638 0.004 . 165 21 21 ILE HB H 1.611 0.002 . 166 21 21 ILE HG12 H 1.240 0.000 . 167 21 21 ILE HG13 H 0.796 0.002 . 168 21 21 ILE HG2 H 0.826 0.000 . 169 21 21 ILE HD1 H 0.652 0.003 . 170 21 21 ILE CA C 59.589 0.000 . 171 21 21 ILE CB C 39.463 0.000 . 172 21 21 ILE CG1 C 26.885 0.000 . 173 21 21 ILE CG2 C 18.033 0.000 . 174 21 21 ILE CD1 C 13.823 0.076 . 175 22 22 ASP H H 8.661 0.000 . 176 22 22 ASP HA H 3.839 0.007 . 177 22 22 ASP HB2 H 2.751 0.000 . 178 22 22 ASP HB3 H 2.460 0.000 . 179 22 22 ASP CA C 51.435 0.000 . 180 22 22 ASP CB C 42.188 0.114 . 181 23 23 ILE H H 7.832 0.003 . 182 23 23 ILE HA H 5.262 0.000 . 183 23 23 ILE HB H 2.096 0.000 . 184 23 23 ILE HG12 H 1.152 0.019 . 185 23 23 ILE HG13 H 1.108 0.005 . 186 23 23 ILE HG2 H 1.002 0.001 . 187 23 23 ILE HD1 H 0.647 0.000 . 188 23 23 ILE CA C 59.728 0.000 . 189 23 23 ILE CB C 37.327 0.000 . 190 23 23 ILE CG1 C 27.094 4.822 . 191 23 23 ILE CG2 C 18.039 0.067 . 192 23 23 ILE CD1 C 14.772 0.000 . 193 24 24 ARG H H 8.172 0.000 . 194 24 24 ARG HA H 4.192 0.005 . 195 24 24 ARG HB2 H 2.152 0.000 . 196 24 24 ARG HB3 H 1.955 0.000 . 197 24 24 ARG HG2 H 1.887 0.003 . 198 24 24 ARG HG3 H 1.803 0.000 . 199 24 24 ARG HE H 9.063 0.000 . 200 24 24 ARG CA C 55.943 0.000 . 201 24 24 ARG CB C 30.612 0.000 . 202 24 24 ARG CG C 26.399 0.079 . 203 25 25 ASP H H 7.690 0.000 . 204 25 25 ASP HA H 4.610 0.005 . 205 25 25 ASP HB2 H 2.880 0.000 . 206 25 25 ASP HB3 H 2.664 0.000 . 207 25 25 ASP CA C 53.870 0.000 . 208 25 25 ASP CB C 41.559 0.000 . 209 26 26 ALA H H 8.752 0.001 . 210 26 26 ALA HA H 3.929 0.000 . 211 26 26 ALA HB H 1.364 0.007 . 212 26 26 ALA CA C 55.303 0.000 . 213 26 26 ALA CB C 18.033 0.000 . 214 27 27 ASP H H 8.699 0.000 . 215 27 27 ASP HA H 4.311 0.000 . 216 27 27 ASP HB2 H 2.664 0.000 . 217 27 27 ASP HB3 H 2.598 0.005 . 218 27 27 ASP CA C 56.700 0.000 . 219 27 27 ASP CB C 39.463 0.000 . 220 28 28 GLU H H 7.433 0.004 . 221 28 28 GLU HA H 4.081 0.000 . 222 28 28 GLU HB2 H 2.326 0.000 . 223 28 28 GLU HB3 H 2.183 0.000 . 224 28 28 GLU HG2 H 2.218 0.004 . 225 28 28 GLU CA C 58.328 0.050 . 226 28 28 GLU CB C 28.981 0.000 . 227 28 28 GLU CG C 36.435 0.000 . 228 29 29 TYR H H 7.537 0.003 . 229 29 29 TYR HA H 4.088 0.000 . 230 29 29 TYR HB2 H 2.926 0.002 . 231 29 29 TYR HB3 H 2.780 0.000 . 232 29 29 TYR CB C 38.997 0.000 . 233 30 30 LEU H H 8.252 0.003 . 234 30 30 LEU HA H 3.914 0.002 . 235 30 30 LEU HB2 H 1.798 0.000 . 236 30 30 LEU HB3 H 1.653 0.000 . 237 30 30 LEU HG H 1.762 0.000 . 238 30 30 LEU HD1 H 0.899 0.001 . 239 30 30 LEU HD2 H 0.862 0.004 . 240 30 30 LEU CA C 56.700 0.000 . 241 30 30 LEU CB C 41.241 0.039 . 242 30 30 LEU CG C 26.652 0.000 . 243 30 30 LEU CD1 C 23.304 0.000 . 244 30 30 LEU CD2 C 23.344 0.105 . 245 31 31 ARG H H 7.133 0.000 . 246 31 31 ARG HA H 4.095 0.005 . 247 31 31 ARG HB2 H 1.946 0.005 . 248 31 31 ARG HG2 H 1.841 0.004 . 249 31 31 ARG HG3 H 1.612 0.004 . 250 31 31 ARG HD2 H 3.251 0.001 . 251 31 31 ARG CA C 59.030 0.000 . 252 31 31 ARG CB C 30.347 0.051 . 253 31 31 ARG CG C 27.583 0.000 . 254 31 31 ARG CD C 42.957 0.000 . 255 32 32 GLU H H 7.535 0.000 . 256 32 32 GLU HA H 4.888 0.006 . 257 32 32 GLU HB2 H 2.042 0.004 . 258 32 32 GLU HB3 H 1.957 0.004 . 259 32 32 GLU HG2 H 1.916 0.006 . 260 32 32 GLU HG3 H 1.842 0.004 . 261 32 32 GLU CA C 55.769 0.000 . 262 32 32 GLU CB C 31.698 0.000 . 263 32 32 GLU CG C 35.614 0.000 . 264 33 33 HIS H H 8.286 0.000 . 265 33 33 HIS HA H 4.593 0.006 . 266 33 33 HIS HB2 H 3.007 0.000 . 267 33 33 HIS HB3 H 2.733 0.000 . 268 33 33 HIS CA C 53.766 0.000 . 269 33 33 HIS CB C 30.146 0.000 . 270 34 34 ILE H H 9.971 0.000 . 271 34 34 ILE HA H 3.964 0.001 . 272 34 34 ILE HB H 1.156 0.003 . 273 34 34 ILE HG12 H 0.949 0.000 . 274 34 34 ILE HG13 H -0.561 0.000 . 275 34 34 ILE HG2 H 0.135 0.001 . 276 34 34 ILE CA C 60.194 0.000 . 277 34 34 ILE CB C 38.298 0.000 . 278 34 34 ILE CG1 C 27.816 0.000 . 279 34 34 ILE CG2 C 16.402 0.000 . 280 34 34 ILE CD1 C 10.993 0.000 . 281 35 35 PRO HA H 4.184 0.000 . 282 35 35 PRO HB2 H 2.113 0.004 . 283 35 35 PRO HB3 H 1.498 0.000 . 284 35 35 PRO HG2 H 2.006 0.003 . 285 35 35 PRO HG3 H 1.923 0.007 . 286 35 35 PRO HD2 H 3.961 0.000 . 287 35 35 PRO HD3 H 3.781 0.006 . 288 35 35 PRO CA C 66.018 0.000 . 289 35 35 PRO CG C 26.235 0.000 . 290 35 35 PRO CD C 51.110 0.000 . 291 36 36 GLU H H 8.598 0.000 . 292 36 36 GLU HA H 4.081 0.000 . 293 36 36 GLU HB2 H 2.158 0.000 . 294 36 36 GLU HB3 H 1.923 0.000 . 295 36 36 GLU HG2 H 2.435 0.000 . 296 36 36 GLU HG3 H 2.273 0.005 . 297 36 36 GLU CA C 57.861 0.000 . 298 36 36 GLU CB C 28.282 0.000 . 299 36 36 GLU CG C 36.435 0.000 . 300 37 37 ALA H H 8.144 0.000 . 301 37 37 ALA HA H 4.464 0.000 . 302 37 37 ALA HB H 1.575 0.000 . 303 37 37 ALA CA C 51.808 0.001 . 304 37 37 ALA CB C 20.595 0.000 . 305 38 38 ASP H H 8.969 0.000 . 306 38 38 ASP HA H 4.845 0.004 . 307 38 38 ASP HB2 H 2.395 0.000 . 308 38 38 ASP HB3 H 2.331 0.004 . 309 38 38 ASP CA C 52.614 0.000 . 310 38 38 ASP CB C 44.402 0.009 . 311 39 39 LEU H H 8.180 0.000 . 312 39 39 LEU HA H 4.342 0.000 . 313 39 39 LEU HB2 H 1.123 0.000 . 314 39 39 LEU HG H 1.026 0.000 . 315 39 39 LEU HD1 H 0.483 0.005 . 316 39 39 LEU HD2 H 0.424 0.000 . 317 39 39 LEU CA C 54.138 0.000 . 318 39 39 LEU CB C 41.553 0.021 . 319 39 39 LEU CG C 26.652 0.000 . 320 39 39 LEU CD1 C 21.061 0.000 . 321 39 39 LEU CD2 C 25.254 0.000 . 322 40 40 ALA H H 8.672 0.006 . 323 40 40 ALA HA H 4.440 0.001 . 324 40 40 ALA HB H 0.999 0.002 . 325 40 40 ALA CA C 48.784 0.000 . 326 40 40 ALA CB C 18.222 0.099 . 327 41 41 PRO HA H 4.114 0.000 . 328 41 41 PRO HB2 H 2.399 0.001 . 329 41 41 PRO HB3 H 1.638 0.000 . 330 41 41 PRO HG2 H 2.210 0.000 . 331 41 41 PRO HG3 H 2.047 0.000 . 332 41 41 PRO HD2 H 3.431 0.000 . 333 41 41 PRO HD3 H 3.288 0.000 . 334 41 41 PRO CA C 61.592 0.000 . 335 41 41 PRO CG C 26.885 0.000 . 336 41 41 PRO CD C 49.712 0.000 . 337 42 42 LEU H H 8.298 0.009 . 338 42 42 LEU HA H 3.880 0.000 . 339 42 42 LEU HB2 H 1.880 0.001 . 340 42 42 LEU HB3 H 1.408 0.000 . 341 42 42 LEU HG H 1.643 0.001 . 342 42 42 LEU HD1 H 0.752 0.004 . 343 42 42 LEU HD2 H 0.697 0.001 . 344 42 42 LEU CA C 58.098 0.000 . 345 42 42 LEU CB C 41.301 0.103 . 346 42 42 LEU CG C 25.953 0.000 . 347 42 42 LEU CD1 C 25.720 0.000 . 348 42 42 LEU CD2 C 22.226 0.000 . 349 43 43 SER H H 8.506 0.001 . 350 43 43 SER HA H 4.136 0.000 . 351 43 43 SER HB2 H 3.874 0.000 . 352 43 43 SER HB3 H 3.804 0.001 . 353 43 43 SER CA C 60.660 0.000 . 354 43 43 SER CB C 61.387 0.010 . 355 44 44 VAL H H 7.182 0.001 . 356 44 44 VAL HA H 3.827 0.000 . 357 44 44 VAL HB H 2.181 0.000 . 358 44 44 VAL HG1 H 0.963 0.000 . 359 44 44 VAL HG2 H 0.901 0.000 . 360 44 44 VAL CA C 64.924 0.000 . 361 44 44 VAL CB C 31.310 0.000 . 362 44 44 VAL CG1 C 21.760 0.000 . 363 44 44 VAL CG2 C 19.897 0.000 . 364 45 45 LEU H H 8.040 0.000 . 365 45 45 LEU HA H 3.822 0.001 . 366 45 45 LEU HB2 H 1.994 0.000 . 367 45 45 LEU HB3 H 1.171 0.000 . 368 45 45 LEU HG H 1.601 0.000 . 369 45 45 LEU HD1 H 0.767 0.002 . 370 45 45 LEU CA C 57.127 0.104 . 371 45 45 LEU CB C 41.094 0.000 . 372 45 45 LEU CG C 25.254 0.000 . 373 45 45 LEU CD1 C 25.720 0.000 . 374 46 46 GLU H H 8.548 0.000 . 375 46 46 GLU HA H 3.810 0.000 . 376 46 46 GLU HB2 H 2.022 0.000 . 377 46 46 GLU HB3 H 1.939 0.000 . 378 46 46 GLU HG2 H 2.337 0.000 . 379 46 46 GLU HG3 H 1.959 0.000 . 380 46 46 GLU CA C 58.797 0.000 . 381 46 46 GLU CB C 29.913 0.000 . 382 46 46 GLU CG C 36.901 0.000 . 383 47 47 GLN H H 7.439 0.000 . 384 47 47 GLN HA H 4.292 0.000 . 385 47 47 GLN HB2 H 2.148 0.000 . 386 47 47 GLN HB3 H 2.106 0.000 . 387 47 47 GLN HG2 H 2.487 0.004 . 388 47 47 GLN HG3 H 2.358 0.006 . 389 47 47 GLN CA C 57.399 0.000 . 390 47 47 GLN CB C 29.447 0.000 . 391 47 47 GLN CG C 33.407 0.000 . 392 48 48 SER H H 8.598 0.000 . 393 48 48 SER HA H 4.641 0.004 . 394 48 48 SER HB2 H 3.913 0.000 . 395 48 48 SER HB3 H 3.785 0.000 . 396 48 48 SER CA C 57.956 0.000 . 397 48 48 SER CB C 64.387 0.000 . 398 49 49 GLY H H 7.843 0.000 . 399 49 49 GLY HA2 H 4.231 0.000 . 400 49 49 GLY CA C 43.892 0.002 . 401 50 50 LEU H H 8.604 0.002 . 402 50 50 LEU HA H 4.239 0.000 . 403 50 50 LEU HB2 H 1.641 0.000 . 404 50 50 LEU HB3 H 1.240 0.000 . 405 50 50 LEU HG H 1.549 0.004 . 406 50 50 LEU HD1 H 0.842 0.000 . 407 50 50 LEU HD2 H 0.695 0.005 . 408 50 50 LEU CA C 51.985 0.000 . 409 50 50 LEU CB C 42.702 0.043 . 410 50 50 LEU CG C 27.101 0.000 . 411 50 50 LEU CD1 C 24.788 0.000 . 412 50 50 LEU CD2 C 24.075 0.000 . 413 51 51 PRO HA H 4.333 0.000 . 414 51 51 PRO HB2 H 2.405 0.000 . 415 51 51 PRO HB3 H 1.704 0.000 . 416 51 51 PRO HG2 H 2.003 0.004 . 417 51 51 PRO HD2 H 4.068 0.000 . 418 51 51 PRO HD3 H 3.345 0.000 . 419 51 51 PRO CA C 62.291 0.000 . 420 51 51 PRO CG C 26.879 0.019 . 421 51 51 PRO CD C 50.178 0.000 . 422 52 52 ALA H H 8.590 0.000 . 423 52 52 ALA HA H 3.871 0.000 . 424 52 52 ALA HB H 1.409 0.000 . 425 52 52 ALA CA C 55.070 0.000 . 426 52 52 ALA CB C 17.800 0.000 . 427 53 53 LYS H H 8.342 0.004 . 428 53 53 LYS HA H 4.152 0.004 . 429 53 53 LYS HB2 H 1.850 0.000 . 430 53 53 LYS HB3 H 1.744 0.005 . 431 53 53 LYS HG2 H 1.423 0.000 . 432 53 53 LYS HG3 H 1.295 0.000 . 433 53 53 LYS HD2 H 1.641 0.005 . 434 53 53 LYS HE2 H 2.917 0.004 . 435 53 53 LYS CA C 57.399 0.000 . 436 53 53 LYS CG C 24.075 0.000 . 437 53 53 LYS CD C 28.554 0.087 . 438 53 53 LYS CE C 41.220 0.000 . 439 54 54 LEU H H 7.793 0.000 . 440 54 54 LEU HA H 4.292 0.000 . 441 54 54 LEU HB2 H 1.704 0.000 . 442 54 54 LEU HB3 H 1.541 0.000 . 443 54 54 LEU HG H 1.443 0.000 . 444 54 54 LEU HD1 H 0.738 0.000 . 445 54 54 LEU HD2 H 0.689 0.004 . 446 54 54 LEU CA C 53.439 0.000 . 447 54 54 LEU CB C 41.047 0.203 . 448 54 54 LEU CG C 26.885 0.000 . 449 54 54 LEU CD1 C 24.788 0.000 . 450 54 54 LEU CD2 C 24.788 0.000 . 451 55 55 ARG H H 6.978 0.003 . 452 55 55 ARG HA H 3.984 0.000 . 453 55 55 ARG HB2 H 1.761 0.006 . 454 55 55 ARG HB3 H 1.692 0.005 . 455 55 55 ARG HG2 H 1.660 0.006 . 456 55 55 ARG HG3 H 1.460 0.004 . 457 55 55 ARG HD2 H 3.189 0.005 . 458 55 55 ARG HD3 H 3.120 0.005 . 459 55 55 ARG CA C 56.949 0.000 . 460 55 55 ARG CB C 29.214 0.000 . 461 55 55 ARG CG C 27.350 0.000 . 462 55 55 ARG CD C 43.190 0.000 . 463 56 56 HIS H H 7.289 0.000 . 464 56 56 HIS HA H 4.599 0.004 . 465 56 56 HIS HB2 H 3.033 0.000 . 466 56 56 HIS HB3 H 2.861 0.000 . 467 56 56 HIS CA C 54.879 0.099 . 468 56 56 HIS CB C 32.941 0.000 . 469 57 57 GLU H H 7.690 0.000 . 470 57 57 GLU HA H 4.014 0.004 . 471 57 57 GLU HB2 H 2.029 0.001 . 472 57 57 GLU HB3 H 1.874 0.010 . 473 57 57 GLU HG2 H 2.208 0.042 . 474 57 57 GLU CA C 58.871 0.000 . 475 57 57 GLU CB C 29.447 0.000 . 476 57 57 GLU CG C 36.289 0.113 . 477 58 58 GLN H H 8.349 0.000 . 478 58 58 GLN HA H 5.433 0.000 . 479 58 58 GLN HB2 H 2.155 0.004 . 480 58 58 GLN HB3 H 1.739 0.004 . 481 58 58 GLN HG2 H 2.500 0.006 . 482 58 58 GLN HG3 H 2.369 0.000 . 483 58 58 GLN CA C 54.910 0.000 . 484 58 58 GLN CG C 34.338 0.000 . 485 59 59 ILE H H 8.706 0.005 . 486 59 59 ILE HA H 4.530 0.005 . 487 59 59 ILE HB H 1.217 0.004 . 488 59 59 ILE HG12 H 1.391 0.004 . 489 59 59 ILE HG2 H 0.795 0.001 . 490 59 59 ILE HD1 H -0.068 0.001 . 491 59 59 ILE CA C 58.869 0.000 . 492 59 59 ILE CB C 42.491 0.000 . 493 59 59 ILE CG1 C 27.117 0.000 . 494 59 59 ILE CG2 C 14.275 0.095 . 495 59 59 ILE CD1 C 16.635 0.000 . 496 60 60 ILE H H 9.016 0.005 . 497 60 60 ILE HA H 4.976 0.001 . 498 60 60 ILE HB H 1.651 0.000 . 499 60 60 ILE HG12 H 1.427 0.007 . 500 60 60 ILE HG13 H 0.672 0.000 . 501 60 60 ILE HG2 H 0.629 0.000 . 502 60 60 ILE HD1 H 0.614 0.005 . 503 60 60 ILE CA C 57.896 0.071 . 504 60 60 ILE CB C 39.696 0.000 . 505 60 60 ILE CG1 C 26.186 0.000 . 506 60 60 ILE CG2 C 17.577 0.000 . 507 60 60 ILE CD1 C 15.238 0.000 . 508 61 61 PHE H H 8.942 0.000 . 509 61 61 PHE HA H 5.779 0.000 . 510 61 61 PHE HB2 H 2.844 0.003 . 511 61 61 PHE HB3 H 2.749 0.000 . 512 61 61 PHE HD1 H 7.088 0.001 . 513 61 61 PHE HD2 H 7.088 0.001 . 514 61 61 PHE HE1 H 6.983 0.005 . 515 61 61 PHE HE2 H 6.983 0.005 . 516 61 61 PHE HZ H 6.890 0.003 . 517 61 61 PHE CA C 56.467 0.000 . 518 61 61 PHE CB C 42.731 0.033 . 519 61 61 PHE CD1 C 131.938 0.000 . 520 61 61 PHE CE1 C 129.971 0.000 . 521 61 61 PHE CZ C 127.708 0.098 . 522 62 62 HIS H H 9.258 0.000 . 523 62 62 HIS HA H 5.800 0.000 . 524 62 62 HIS HB2 H 3.172 0.000 . 525 62 62 HIS HB3 H 2.725 0.000 . 526 62 62 HIS CA C 53.672 0.000 . 527 62 62 HIS CB C 35.673 0.000 . 528 63 63 CYS H H 8.139 0.004 . 529 63 63 CYS HA H 5.032 0.006 . 530 63 63 CYS HB2 H 3.524 0.006 . 531 63 63 CYS HB3 H 2.531 0.005 . 532 63 63 CYS CA C 56.131 0.000 . 533 63 63 CYS CB C 28.109 0.000 . 534 65 65 ALA HA H 5.044 0.000 . 535 65 65 ALA HB H 1.448 0.000 . 536 65 65 ALA CA C 50.877 0.000 . 537 65 65 ALA CB C 19.896 0.000 . 538 66 66 GLY H H 8.879 0.156 . 539 66 66 GLY HA2 H 4.488 0.005 . 540 66 66 GLY CA C 44.934 0.000 . 541 67 67 LYS H H 8.201 0.000 . 542 67 67 LYS HA H 4.182 0.000 . 543 67 67 LYS HE2 H 2.618 0.003 . 544 67 67 LYS CA C 58.400 0.000 . 545 67 67 LYS CE C 40.861 0.000 . 546 68 68 ARG H H 9.080 0.000 . 547 69 69 THR H H 10.170 0.008 . 548 69 69 THR HA H 3.731 0.002 . 549 69 69 THR HB H 4.170 0.000 . 550 69 69 THR HG2 H 1.058 0.000 . 551 69 69 THR CA C 63.455 0.000 . 552 69 69 THR CB C 66.484 0.000 . 553 69 69 THR CG2 C 23.391 0.000 . 554 70 70 SER H H 7.385 0.012 . 555 70 70 SER HA H 4.010 0.005 . 556 70 70 SER HB2 H 4.004 0.004 . 557 70 70 SER HB3 H 3.937 0.008 . 558 70 70 SER CA C 61.391 0.000 . 559 70 70 SER CB C 65.442 0.034 . 560 71 71 ASN H H 7.887 0.000 . 561 71 71 ASN HA H 4.179 0.004 . 562 71 71 ASN HB2 H 2.832 0.004 . 563 71 71 ASN HB3 H 2.780 0.004 . 564 71 71 ASN CA C 54.596 0.000 . 565 71 71 ASN CB C 38.391 0.000 . 566 72 72 ASN H H 7.280 0.000 . 567 72 72 ASN HA H 5.128 0.000 . 568 72 72 ASN HB2 H 2.666 0.001 . 569 72 72 ASN HB3 H 2.457 0.000 . 570 72 72 ASN HD21 H 8.045 0.002 . 571 72 72 ASN CA C 52.507 0.000 . 572 72 72 ASN CB C 39.013 0.085 . 573 73 73 ALA H H 7.224 0.003 . 574 73 73 ALA HA H 3.736 0.000 . 575 73 73 ALA HB H 1.468 0.000 . 576 73 73 ALA CA C 56.467 0.000 . 577 73 73 ALA CB C 18.732 0.000 . 578 74 74 ASP H H 8.349 0.000 . 579 74 74 ASP HA H 4.220 0.005 . 580 74 74 ASP HB2 H 2.625 0.000 . 581 74 74 ASP HB3 H 2.533 0.004 . 582 74 74 ASP CA C 56.700 0.000 . 583 74 74 ASP CB C 39.463 0.000 . 584 75 75 LYS H H 7.638 0.000 . 585 75 75 LYS HA H 4.039 0.001 . 586 75 75 LYS HB2 H 1.807 0.001 . 587 75 75 LYS HB3 H 1.654 0.004 . 588 75 75 LYS HG2 H 1.447 0.004 . 589 75 75 LYS HG3 H 1.346 0.001 . 590 75 75 LYS HD2 H 1.629 0.001 . 591 75 75 LYS HE2 H 2.922 0.001 . 592 75 75 LYS CA C 58.128 0.084 . 593 75 75 LYS CB C 31.660 0.000 . 594 75 75 LYS CG C 24.089 0.000 . 595 75 75 LYS CD C 28.748 0.000 . 596 75 75 LYS CE C 40.912 0.126 . 597 76 76 LEU H H 8.090 0.002 . 598 76 76 LEU HA H 3.581 0.001 . 599 76 76 LEU HB2 H 1.547 0.000 . 600 76 76 LEU HB3 H 0.707 0.001 . 601 76 76 LEU HG H 1.349 0.000 . 602 76 76 LEU HD1 H 0.282 0.001 . 603 76 76 LEU HD2 H -0.194 0.000 . 604 76 76 LEU CA C 57.166 0.000 . 605 76 76 LEU CB C 39.696 0.000 . 606 76 76 LEU CG C 25.720 0.000 . 607 76 76 LEU CD1 C 25.021 0.000 . 608 76 76 LEU CD2 C 20.362 0.000 . 609 77 77 ALA H H 8.042 0.004 . 610 77 77 ALA HA H 3.978 0.005 . 611 77 77 ALA HB H 1.424 0.000 . 612 77 77 ALA CA C 54.604 0.000 . 613 77 77 ALA CB C 17.353 0.000 . 614 78 78 ALA H H 7.379 0.000 . 615 78 78 ALA HA H 4.152 0.004 . 616 78 78 ALA HB H 1.464 0.005 . 617 78 78 ALA CA C 54.049 0.000 . 618 78 78 ALA CB C 17.520 0.000 . 619 79 79 ILE H H 8.152 0.000 . 620 79 79 ILE HA H 3.787 0.000 . 621 79 79 ILE HB H 1.807 0.000 . 622 79 79 ILE HG12 H 1.791 0.007 . 623 79 79 ILE HG13 H 1.041 0.004 . 624 79 79 ILE HG2 H 0.896 0.000 . 625 79 79 ILE HD1 H 0.571 0.003 . 626 79 79 ILE CA C 63.921 0.000 . 627 79 79 ILE CB C 38.310 0.037 . 628 79 79 ILE CG1 C 28.968 0.053 . 629 79 79 ILE CG2 C 17.520 0.000 . 630 79 79 ILE CD1 C 13.840 0.000 . 631 80 80 ALA H H 7.842 0.000 . 632 80 80 ALA HA H 4.443 0.000 . 633 80 80 ALA HB H 1.506 0.002 . 634 80 80 ALA CA C 51.110 0.000 . 635 80 80 ALA CB C 19.681 0.053 . 636 81 81 ALA H H 7.231 0.002 . 637 81 81 ALA HA H 4.438 0.004 . 638 81 81 ALA HB H 1.443 0.006 . 639 81 81 ALA CA C 51.809 0.000 . 640 81 81 ALA CB C 16.868 0.000 . 641 82 82 PRO HA H 4.675 0.008 . 642 82 82 PRO HB2 H 2.468 0.005 . 643 82 82 PRO HB3 H 1.985 0.004 . 644 82 82 PRO HG2 H 1.907 0.004 . 645 82 82 PRO HG3 H 1.664 0.006 . 646 82 82 PRO HD2 H 3.492 0.004 . 647 82 82 PRO HD3 H 3.400 0.004 . 648 82 82 PRO CA C 62.903 0.000 . 649 82 82 PRO CB C 32.259 2.246 . 650 82 82 PRO CG C 23.571 0.000 . 651 82 82 PRO CD C 49.013 0.000 . 652 83 83 ALA H H 8.500 0.000 . 653 83 83 ALA HA H 4.132 0.004 . 654 83 83 ALA HB H 1.350 0.000 . 655 83 83 ALA CA C 52.973 0.000 . 656 83 83 ALA CB C 19.198 0.000 . 657 84 84 GLU H H 8.148 0.000 . 658 84 84 GLU HA H 4.214 0.000 . 659 84 84 GLU HB2 H 2.130 0.005 . 660 84 84 GLU HB3 H 1.966 0.005 . 661 84 84 GLU HG2 H 2.190 0.004 . 662 84 84 GLU HG3 H 2.164 0.004 . 663 84 84 GLU CA C 55.937 0.000 . 664 84 84 GLU CB C 30.213 0.000 . 665 84 84 GLU CG C 36.202 0.000 . 666 85 85 ILE H H 7.892 0.006 . 667 85 85 ILE HA H 5.257 0.000 . 668 85 85 ILE HB H 1.703 0.002 . 669 85 85 ILE HG12 H 1.445 0.004 . 670 85 85 ILE HG2 H 0.894 0.004 . 671 85 85 ILE HD1 H 0.794 0.004 . 672 85 85 ILE CA C 58.564 0.000 . 673 85 85 ILE CB C 40.162 0.000 . 674 85 85 ILE CG1 C 26.151 0.046 . 675 85 85 ILE CG2 C 19.224 0.090 . 676 85 85 ILE CD1 C 15.471 0.000 . 677 86 86 PHE H H 9.005 0.006 . 678 86 86 PHE HA H 5.384 0.000 . 679 86 86 PHE HB2 H 2.856 0.008 . 680 86 86 PHE HB3 H 2.620 0.004 . 681 86 86 PHE HD1 H 6.932 0.001 . 682 86 86 PHE HD2 H 6.932 0.001 . 683 86 86 PHE HE1 H 7.013 0.000 . 684 86 86 PHE HE2 H 7.013 0.000 . 685 86 86 PHE HZ H 7.147 0.004 . 686 86 86 PHE CA C 54.509 0.000 . 687 86 86 PHE CB C 42.860 0.050 . 688 86 86 PHE CD1 C 131.705 0.000 . 689 86 86 PHE CE1 C 129.467 0.000 . 690 86 86 PHE CZ C 128.962 0.000 . 691 87 87 LEU H H 8.804 0.002 . 692 87 87 LEU HA H 5.312 0.000 . 693 87 87 LEU HB2 H 1.831 0.003 . 694 87 87 LEU HB3 H 1.458 0.000 . 695 87 87 LEU HG H 1.611 0.000 . 696 87 87 LEU HD1 H 0.846 0.000 . 697 87 87 LEU HD2 H 0.790 0.000 . 698 87 87 LEU CA C 52.042 0.000 . 699 87 87 LEU CB C 42.712 0.052 . 700 87 87 LEU CG C 26.419 0.000 . 701 87 87 LEU CD1 C 23.623 0.000 . 702 87 87 LEU CD2 C 24.788 0.000 . 703 88 88 LEU H H 8.248 0.003 . 704 88 88 LEU HA H 4.444 0.000 . 705 88 88 LEU HB2 H 2.019 0.000 . 706 88 88 LEU HB3 H 0.992 0.000 . 707 88 88 LEU HG H 1.609 0.000 . 708 88 88 LEU HD1 H 0.842 0.000 . 709 88 88 LEU HD2 H 0.525 0.000 . 710 88 88 LEU CA C 54.331 0.000 . 711 88 88 LEU CB C 42.957 0.000 . 712 88 88 LEU CG C 25.254 0.000 . 713 88 88 LEU CD1 C 23.856 0.000 . 714 88 88 LEU CD2 C 26.092 0.000 . 715 91 91 GLY H H 7.693 0.002 . 716 91 91 GLY HA2 H 3.734 0.000 . 717 91 91 GLY CA C 46.263 0.000 . 718 92 92 ILE H H 8.242 0.003 . 719 92 92 ILE HA H 3.870 0.000 . 720 92 92 ILE HB H 1.549 0.000 . 721 92 92 ILE HG12 H 1.264 0.001 . 722 92 92 ILE HG13 H 1.139 0.007 . 723 92 92 ILE HG2 H 1.196 0.000 . 724 92 92 ILE HD1 H 0.758 0.004 . 725 92 92 ILE CA C 63.222 0.000 . 726 92 92 ILE CB C 38.065 0.000 . 727 92 92 ILE CG1 C 29.447 0.000 . 728 92 92 ILE CG2 C 16.635 0.000 . 729 92 92 ILE CD1 C 14.330 0.062 . 730 93 93 ASP H H 9.105 0.005 . 731 93 93 ASP HA H 4.488 0.004 . 732 93 93 ASP HB2 H 3.025 0.000 . 733 93 93 ASP HB3 H 2.676 0.004 . 734 93 93 ASP CA C 57.166 0.000 . 735 93 93 ASP CB C 38.764 0.000 . 736 94 94 GLY H H 8.060 0.000 . 737 94 94 GLY HA2 H 3.883 0.004 . 738 94 94 GLY CA C 44.750 0.000 . 739 95 95 TRP H H 7.897 0.000 . 740 95 95 TRP HA H 3.791 0.007 . 741 95 95 TRP HB2 H 2.910 0.001 . 742 95 95 TRP HB3 H 2.909 0.000 . 743 95 95 TRP HD1 H 6.412 0.000 . 744 95 95 TRP HE1 H 10.467 0.008 . 745 95 95 TRP HE3 H 7.038 0.003 . 746 95 95 TRP HZ2 H 7.435 0.001 . 747 95 95 TRP HZ3 H 6.727 0.003 . 748 95 95 TRP HH2 H 6.854 0.000 . 749 95 95 TRP CA C 61.126 0.000 . 750 95 95 TRP CB C 28.981 0.000 . 751 95 95 TRP CD1 C 126.115 0.000 . 752 95 95 TRP CZ2 C 115.633 0.000 . 753 96 96 LYS H H 8.649 0.002 . 754 96 96 LYS HA H 4.084 0.003 . 755 96 96 LYS HB2 H 1.902 0.005 . 756 96 96 LYS HG2 H 1.758 0.001 . 757 96 96 LYS HG3 H 1.500 0.005 . 758 96 96 LYS CA C 59.091 0.000 . 759 96 96 LYS CB C 31.623 0.000 . 760 97 97 LYS H H 8.233 0.000 . 761 97 97 LYS HA H 4.032 0.001 . 762 97 97 LYS HB2 H 1.945 0.002 . 763 97 97 LYS CA C 58.797 0.000 . 764 97 97 LYS CB C 31.776 0.000 . 765 98 98 ALA H H 7.484 0.000 . 766 98 98 ALA HA H 4.250 0.000 . 767 98 98 ALA HB H 1.267 0.000 . 768 98 98 ALA CA C 51.576 0.000 . 769 98 98 ALA CB C 17.744 0.000 . 770 99 99 GLY H H 7.891 0.003 . 771 99 99 GLY HA2 H 3.988 0.006 . 772 99 99 GLY CA C 44.246 0.000 . 773 100 100 LEU H H 6.971 0.000 . 774 100 100 LEU HA H 4.278 0.002 . 775 100 100 LEU HB2 H 0.294 0.000 . 776 100 100 LEU HG H 0.684 0.000 . 777 100 100 LEU HD1 H 0.261 0.033 . 778 100 100 LEU CA C 52.748 0.023 . 779 100 100 LEU CB C 36.657 0.028 . 780 100 100 LEU CG C 25.953 0.000 . 781 100 100 LEU CD1 C 21.294 0.000 . 782 100 100 LEU CD2 C 23.608 0.068 . 783 101 101 PRO HA H 4.475 0.000 . 784 101 101 PRO HB2 H 2.312 0.004 . 785 101 101 PRO HB3 H 1.863 0.005 . 786 101 101 PRO HG2 H 2.147 0.004 . 787 101 101 PRO HG3 H 1.995 0.006 . 788 101 101 PRO HD2 H 3.674 0.000 . 789 101 101 PRO HD3 H 3.532 0.000 . 790 101 101 PRO CA C 63.455 0.000 . 791 101 101 PRO CB C 32.184 1.358 . 792 101 101 PRO CG C 27.100 0.068 . 793 101 101 PRO CD C 50.178 0.000 . 794 102 102 VAL H H 7.994 0.001 . 795 102 102 VAL HA H 4.593 0.006 . 796 102 102 VAL HB H 1.811 0.000 . 797 102 102 VAL HG1 H 0.786 0.000 . 798 102 102 VAL HG2 H 0.786 0.000 . 799 102 102 VAL CA C 59.003 0.060 . 800 102 102 VAL CB C 35.503 0.000 . 801 102 102 VAL CG1 C 18.033 0.000 . 802 103 103 ALA H H 8.958 0.003 . 803 103 103 ALA HA H 4.526 0.000 . 804 103 103 ALA HB H 0.646 0.001 . 805 103 103 ALA CA C 49.945 0.000 . 806 103 103 ALA CB C 18.732 0.000 . 807 104 104 VAL H H 8.243 0.000 . 808 104 104 VAL HA H 4.557 0.003 . 809 104 104 VAL HB H 2.047 0.000 . 810 104 104 VAL HG1 H 0.930 0.001 . 811 104 104 VAL HG2 H 0.866 0.004 . 812 104 104 VAL CA C 59.495 0.000 . 813 104 104 VAL CB C 33.884 0.000 . 814 104 104 VAL CG1 C 20.828 0.000 . 815 104 104 VAL CG2 C 19.380 0.096 . 816 105 105 ASN H H 8.145 0.001 . 817 105 105 ASN HA H 4.726 0.000 . 818 105 105 ASN HB2 H 2.913 0.001 . 819 105 105 ASN HB3 H 2.705 0.000 . 820 105 105 ASN CA C 53.200 0.000 . 821 105 105 ASN CB C 38.764 0.000 . 822 107 107 SER HA H 4.766 0.012 . 823 107 107 SER HB2 H 4.314 0.005 . 824 107 107 SER HB3 H 4.056 0.011 . 825 107 107 SER CA C 56.717 0.000 . 826 107 107 SER CB C 62.579 0.000 . stop_ save_