data_50010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR reveals light-induced changes in the dynamics of a photoswitchable fluorescent protein ; _BMRB_accession_number 50010 _BMRB_flat_file_name bmr50010.str _Entry_type original _Submission_date 2019-09-09 _Accession_date 2019-09-09 _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 Christou Nina-Eleni . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 401 "13C chemical shifts" 836 "15N chemical shifts" 206 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-25 update BMRB 'update entry citation' 2019-09-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 50011 'rsFolder off state' stop_ _Original_release_date 2019-09-09 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Reveals Light-Induced Changes in the Dynamics of a Photoswitchable Fluorescent Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31733726 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christou Nina-Eleni E. . 2 Ayala Isabel . . 3 Giandoreggio-Barranco Karine . . 4 Byrdin Martin . . 5 Adam Virgile . . 6 Bourgeois Dominique . . 7 Brutscher Bernhard . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 117 _Journal_issue 11 _Journal_ISSN 1542-0086 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2087 _Page_last 2100 _Year 2019 _Details 'rsFolder on state' loop_ _Keyword 'Fluorescent proteins, Microscopy, GFP, RSFPs, Chromophore' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name rsFolder _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rsFolder $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; PIA is the modified amino acid group of AYG that make up the chromophore of rsFolder. Modified aminoacid residues within the sequence: 66A-67Y-68G (or 89A-90Y-91G with Histag enumeration). Blue photon absorption and consequent green photon emission in the fluorescent "on" state. In the non-fluorescent "off", it is not fluorescent anymore and does not absorb blue photons. ; save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Green negative reversibly photoswitchable fluorescent protein.' stop_ _Details 'Fluorescent "on" state of rsFolder' ############################## # Polymer residue sequence # ############################## _Residue_count 249 _Mol_residue_sequence ; GSHMATMVSKGEELFTGVVP ILVELDGDVNGHKFSVRGEG EGDATNGKLTLKFICTTGKL PVPWPTLVTTLAYGVLCFSR YPDHMKRHDFFKSAMPEGYV QERTISFKDDGTYKTRAEVK FEGDTLVNRIELKGIDFKED GNILGHKLEYNFNSHNVYIT ADKQKNGIKSNFKIRHNVED GSVQLADHYQQNTPIGDGPV LLPDNHYLSTQSKLSKDPNE KRDHMVLLEFVTAAGITHGM DELYKGSHGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 GLY 2 -5 SER 3 -4 HIS 4 -3 MET 5 -2 ALA 6 -1 THR 7 1 MET 8 2 VAL 9 3 SER 10 4 LYS 11 5 GLY 12 6 GLU 13 7 GLU 14 8 LEU 15 9 PHE 16 10 THR 17 11 GLY 18 12 VAL 19 13 VAL 20 14 PRO 21 15 ILE 22 16 LEU 23 17 VAL 24 18 GLU 25 19 LEU 26 20 ASP 27 21 GLY 28 22 ASP 29 23 VAL 30 24 ASN 31 25 GLY 32 26 HIS 33 27 LYS 34 28 PHE 35 29 SER 36 30 VAL 37 31 ARG 38 32 GLY 39 33 GLU 40 34 GLY 41 35 GLU 42 36 GLY 43 37 ASP 44 38 ALA 45 39 THR 46 40 ASN 47 41 GLY 48 42 LYS 49 43 LEU 50 44 THR 51 45 LEU 52 46 LYS 53 47 PHE 54 48 ILE 55 49 CYS 56 50 THR 57 51 THR 58 52 GLY 59 53 LYS 60 54 LEU 61 55 PRO 62 56 VAL 63 57 PRO 64 58 TRP 65 59 PRO 66 60 THR 67 61 LEU 68 62 VAL 69 63 THR 70 64 THR 71 65 LEU 72 66 ALA 73 67 TYR 74 68 GLY 75 69 VAL 76 70 LEU 77 71 CYS 78 72 PHE 79 73 SER 80 74 ARG 81 75 TYR 82 76 PRO 83 77 ASP 84 78 HIS 85 79 MET 86 80 LYS 87 81 ARG 88 82 HIS 89 83 ASP 90 84 PHE 91 85 PHE 92 86 LYS 93 87 SER 94 88 ALA 95 89 MET 96 90 PRO 97 91 GLU 98 92 GLY 99 93 TYR 100 94 VAL 101 95 GLN 102 96 GLU 103 97 ARG 104 98 THR 105 99 ILE 106 100 SER 107 101 PHE 108 102 LYS 109 103 ASP 110 104 ASP 111 105 GLY 112 106 THR 113 107 TYR 114 108 LYS 115 109 THR 116 110 ARG 117 111 ALA 118 112 GLU 119 113 VAL 120 114 LYS 121 115 PHE 122 116 GLU 123 117 GLY 124 118 ASP 125 119 THR 126 120 LEU 127 121 VAL 128 122 ASN 129 123 ARG 130 124 ILE 131 125 GLU 132 126 LEU 133 127 LYS 134 128 GLY 135 129 ILE 136 130 ASP 137 131 PHE 138 132 LYS 139 133 GLU 140 134 ASP 141 135 GLY 142 136 ASN 143 137 ILE 144 138 LEU 145 139 GLY 146 140 HIS 147 141 LYS 148 142 LEU 149 143 GLU 150 144 TYR 151 145 ASN 152 146 PHE 153 147 ASN 154 148 SER 155 149 HIS 156 150 ASN 157 151 VAL 158 152 TYR 159 153 ILE 160 154 THR 161 155 ALA 162 156 ASP 163 157 LYS 164 158 GLN 165 159 LYS 166 160 ASN 167 161 GLY 168 162 ILE 169 163 LYS 170 164 SER 171 165 ASN 172 166 PHE 173 167 LYS 174 168 ILE 175 169 ARG 176 170 HIS 177 171 ASN 178 172 VAL 179 173 GLU 180 174 ASP 181 175 GLY 182 176 SER 183 177 VAL 184 178 GLN 185 179 LEU 186 180 ALA 187 181 ASP 188 182 HIS 189 183 TYR 190 184 GLN 191 185 GLN 192 186 ASN 193 187 THR 194 188 PRO 195 189 ILE 196 190 GLY 197 191 ASP 198 192 GLY 199 193 PRO 200 194 VAL 201 195 LEU 202 196 LEU 203 197 PRO 204 198 ASP 205 199 ASN 206 200 HIS 207 201 TYR 208 202 LEU 209 203 SER 210 204 THR 211 205 GLN 212 206 SER 213 207 LYS 214 208 LEU 215 209 SER 216 210 LYS 217 211 ASP 218 212 PRO 219 213 ASN 220 214 GLU 221 215 LYS 222 216 ARG 223 217 ASP 224 218 HIS 225 219 MET 226 220 VAL 227 221 LEU 228 222 LEU 229 223 GLU 230 224 PHE 231 225 VAL 232 226 THR 233 227 ALA 234 228 ALA 235 229 GLY 236 230 ILE 237 231 THR 238 232 HIS 239 233 GLY 240 234 MET 241 235 ASP 242 236 GLU 243 237 LEU 244 238 TYR 245 239 LYS 246 240 GLY 247 241 SER 248 242 GLY 249 243 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 5DTZ rsFolder_OnState . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic _Details $entity_1 'Aequorea victoria' 6100 Eukaryota Metazoa Aequorea victoria GFP rsFolder 'Engineered variant of the GFP' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pET15-b_rsFolder stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name software_1 _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details CcpNMR save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_SOFAST_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_AminoAcidEdited_SOFAST_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C AminoAcidEdited SOFAST HMQC' _Sample_label $sample_1 save_ save_3D_H(met)C(met)C_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(met)C(met)C' _Sample_label $sample_1 save_ save_3D_Laser-Driven_EXSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Laser-Driven EXSY' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_Aromatic_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Aromatic 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details Standard_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.5 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Empirical CS values of water at a given temperature as compared to DSS' 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 carbons' ppm 0 na indirect . . . 1 DSS H 1 'methyl protons' ppm 0 na indirect . . . 1 DSS N 15 nitrogen ppm 0 na indirect . . . 1 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 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACO' '3D HN(COCA)CB' '3D H(CCO)NH' '3D C(CO)NH' '2D 1H-13C SOFAST HMQC' '2D 1H-13C AminoAcidEdited SOFAST HMQC' '3D HNCACB' '2D Aromatic 1H-13C HSQC' 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 rsFolder _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 7 MET C C 175.756 0.000 1 2 1 7 MET CA C 55.658 0.031 1 3 1 7 MET CB C 33.278 0.000 1 4 1 7 MET CG C 32.024 0.000 1 5 2 8 VAL HG1 H 0.913 0.000 2 6 2 8 VAL HG2 H 0.880 0.000 2 7 2 8 VAL CG1 C 21.223 0.000 2 8 2 8 VAL CG2 C 20.560 0.000 2 9 3 9 SER H H 8.251 0.063 1 10 3 9 SER C C 174.071 0.000 1 11 3 9 SER CA C 58.069 0.000 1 12 3 9 SER CB C 64.575 0.021 1 13 3 9 SER N N 118.751 0.353 1 14 4 10 LYS H H 8.514 0.016 1 15 4 10 LYS HG2 H 1.481 0.000 1 16 4 10 LYS HD2 H 1.726 0.000 1 17 4 10 LYS HE2 H 3.013 0.000 1 18 4 10 LYS C C 177.771 0.024 1 19 4 10 LYS CA C 56.962 0.084 1 20 4 10 LYS CB C 33.334 0.000 1 21 4 10 LYS N N 122.553 0.141 1 22 5 11 GLY H H 8.382 0.051 1 23 5 11 GLY C C 175.878 0.004 1 24 5 11 GLY CA C 47.132 0.000 1 25 5 11 GLY N N 109.151 0.285 1 26 6 12 GLU H H 8.294 0.002 1 27 6 12 GLU C C 178.958 0.005 1 28 6 12 GLU CA C 59.607 0.019 1 29 6 12 GLU CB C 29.325 0.013 1 30 6 12 GLU CG C 36.114 0.000 1 31 6 12 GLU N N 119.074 0.013 1 32 7 13 GLU H H 8.065 0.004 1 33 7 13 GLU C C 177.689 0.003 1 34 7 13 GLU CA C 58.470 0.018 1 35 7 13 GLU CB C 29.572 0.000 1 36 7 13 GLU CG C 36.647 0.000 1 37 7 13 GLU N N 118.636 0.072 1 38 8 14 LEU H H 7.605 0.009 1 39 8 14 LEU HD1 H 0.398 0.027 1 40 8 14 LEU C C 177.212 0.009 1 41 8 14 LEU CA C 55.821 0.007 1 42 8 14 LEU CB C 41.384 0.085 1 43 8 14 LEU CD1 C 26.014 0.055 1 44 8 14 LEU N N 116.988 0.023 1 45 9 15 PHE H H 7.646 0.047 1 46 9 15 PHE C C 176.057 0.002 1 47 9 15 PHE CA C 58.103 0.000 1 48 9 15 PHE CB C 39.683 0.000 1 49 9 15 PHE N N 113.578 0.245 1 50 10 16 THR H H 7.453 0.003 1 51 10 16 THR HG2 H 1.346 0.000 1 52 10 16 THR C C 174.252 0.001 1 53 10 16 THR CA C 64.136 0.041 1 54 10 16 THR CB C 69.072 0.021 1 55 10 16 THR CG2 C 22.241 0.012 1 56 10 16 THR N N 113.230 0.006 1 57 11 17 GLY H H 8.331 0.051 1 58 11 17 GLY C C 172.722 0.000 1 59 11 17 GLY CA C 43.976 0.000 1 60 11 17 GLY N N 111.677 0.250 1 61 12 18 VAL H H 8.361 0.004 1 62 12 18 VAL HA H 4.585 0.000 1 63 12 18 VAL HB H 1.904 0.000 1 64 12 18 VAL HG1 H 1.090 0.000 2 65 12 18 VAL HG2 H 0.842 0.000 2 66 12 18 VAL C C 176.719 0.012 1 67 12 18 VAL CA C 62.906 0.002 1 68 12 18 VAL CB C 32.057 0.000 1 69 12 18 VAL CG1 C 20.397 0.000 2 70 12 18 VAL CG2 C 25.071 0.000 2 71 12 18 VAL N N 121.734 0.004 1 72 13 19 VAL H H 9.003 0.071 1 73 13 19 VAL HG1 H 1.450 0.000 2 74 13 19 VAL HG2 H 1.282 0.000 2 75 13 19 VAL C C 173.643 0.000 1 76 13 19 VAL CA C 59.105 0.000 1 77 13 19 VAL CB C 36.894 0.000 1 78 13 19 VAL CG1 C 21.982 0.000 2 79 13 19 VAL CG2 C 22.156 0.000 2 80 13 19 VAL N N 131.846 0.363 1 81 14 20 PRO C C 175.084 0.000 1 82 14 20 PRO CA C 62.722 0.018 1 83 14 20 PRO CB C 32.417 0.031 1 84 14 20 PRO CG C 27.423 0.000 1 85 14 20 PRO CD C 51.618 0.000 1 86 15 21 ILE H H 8.154 0.003 1 87 15 21 ILE HA H 5.392 0.000 1 88 15 21 ILE HG2 H 0.778 0.009 1 89 15 21 ILE C C 175.833 0.002 1 90 15 21 ILE CA C 59.390 0.055 1 91 15 21 ILE CB C 42.655 0.000 1 92 15 21 ILE CG2 C 18.376 0.053 1 93 15 21 ILE N N 118.977 0.026 1 94 16 22 LEU H H 8.805 0.066 1 95 16 22 LEU HG H 1.505 0.000 1 96 16 22 LEU C C 174.457 0.003 1 97 16 22 LEU CA C 53.868 0.000 1 98 16 22 LEU CB C 46.248 0.086 1 99 16 22 LEU CG C 27.952 0.000 1 100 16 22 LEU N N 129.910 0.340 1 101 17 23 VAL H H 9.110 0.069 1 102 17 23 VAL HA H 5.356 0.000 1 103 17 23 VAL HG1 H 1.273 0.000 2 104 17 23 VAL HG2 H 1.136 0.000 2 105 17 23 VAL C C 174.994 0.002 1 106 17 23 VAL CA C 60.125 0.017 1 107 17 23 VAL CB C 35.472 0.010 1 108 17 23 VAL CG1 C 23.331 0.000 2 109 17 23 VAL CG2 C 21.992 0.000 2 110 17 23 VAL N N 124.094 0.348 1 111 18 24 GLU H H 9.032 0.003 1 112 18 24 GLU C C 173.451 0.000 1 113 18 24 GLU CA C 55.691 0.004 1 114 18 24 GLU CB C 33.976 0.000 1 115 18 24 GLU CG C 36.515 0.000 1 116 18 24 GLU N N 125.636 0.048 1 117 19 25 LEU H H 9.061 0.003 1 118 19 25 LEU HD1 H 0.684 0.014 2 119 19 25 LEU HD2 H 0.554 0.008 2 120 19 25 LEU C C 173.846 0.000 1 121 19 25 LEU CA C 53.899 0.000 1 122 19 25 LEU CB C 45.559 0.000 1 123 19 25 LEU CD1 C 27.692 0.196 2 124 19 25 LEU CD2 C 26.931 0.013 2 125 19 25 LEU N N 125.035 0.042 1 126 20 26 ASP H H 8.247 0.045 1 127 20 26 ASP C C 174.397 0.002 1 128 20 26 ASP CA C 54.007 0.076 1 129 20 26 ASP CB C 43.528 0.001 1 130 20 26 ASP N N 128.407 0.236 1 131 21 27 GLY H H 8.495 0.004 1 132 21 27 GLY C C 172.118 0.008 1 133 21 27 GLY CA C 44.079 0.000 1 134 21 27 GLY N N 110.398 0.028 1 135 22 28 ASP H H 7.207 0.003 1 136 22 28 ASP C C 176.288 0.014 1 137 22 28 ASP CA C 53.473 0.000 1 138 22 28 ASP CB C 43.870 0.000 1 139 22 28 ASP N N 120.061 0.005 1 140 23 29 VAL H H 8.709 0.002 1 141 23 29 VAL HG1 H 0.745 0.000 2 142 23 29 VAL HG2 H 0.609 0.000 2 143 23 29 VAL C C 174.944 0.006 1 144 23 29 VAL CA C 60.748 0.021 1 145 23 29 VAL CB C 34.282 0.033 1 146 23 29 VAL CG1 C 22.288 0.000 2 147 23 29 VAL CG2 C 21.082 0.000 2 148 23 29 VAL N N 123.485 0.007 1 149 24 30 ASN H H 9.046 0.056 1 150 24 30 ASN C C 173.894 0.007 1 151 24 30 ASN CA C 54.503 0.001 1 152 24 30 ASN CB C 37.054 0.016 1 153 24 30 ASN N N 127.245 0.279 1 154 25 31 GLY H H 8.256 0.003 1 155 25 31 GLY C C 174.502 0.014 1 156 25 31 GLY CA C 45.786 0.000 1 157 25 31 GLY N N 104.351 0.021 1 158 26 32 HIS H H 8.171 0.004 1 159 26 32 HIS HB2 H 2.978 0.000 2 160 26 32 HIS HB3 H 3.388 0.000 2 161 26 32 HIS HD2 H 6.992 0.000 1 162 26 32 HIS HE1 H 7.884 0.000 1 163 26 32 HIS C C 174.974 0.004 1 164 26 32 HIS CA C 55.483 0.049 1 165 26 32 HIS CB C 29.465 0.094 1 166 26 32 HIS CD2 C 120.177 0.000 1 167 26 32 HIS CE1 C 138.683 0.000 1 168 26 32 HIS N N 121.177 0.007 1 169 27 33 LYS H H 8.707 0.015 1 170 27 33 LYS HG2 H 1.459 0.039 1 171 27 33 LYS C C 177.109 0.006 1 172 27 33 LYS CA C 55.779 0.029 1 173 27 33 LYS CB C 33.496 0.043 1 174 27 33 LYS CG C 25.230 0.007 1 175 27 33 LYS N N 126.182 0.037 1 176 28 34 PHE H H 8.407 0.073 1 177 28 34 PHE C C 172.579 0.008 1 178 28 34 PHE CA C 55.903 0.000 1 179 28 34 PHE CB C 41.603 0.000 1 180 28 34 PHE N N 118.726 0.355 1 181 29 35 SER H H 7.898 0.005 1 182 29 35 SER C C 173.078 0.006 1 183 29 35 SER CA C 57.709 0.000 1 184 29 35 SER CB C 66.390 0.000 1 185 29 35 SER N N 114.505 0.017 1 186 30 36 VAL H H 9.317 0.003 1 187 30 36 VAL HA H 5.460 0.000 1 188 30 36 VAL HB H 2.018 0.000 1 189 30 36 VAL HG1 H 0.989 0.035 2 190 30 36 VAL HG2 H 1.305 0.000 2 191 30 36 VAL C C 174.429 0.004 1 192 30 36 VAL CA C 60.210 0.023 1 193 30 36 VAL CB C 37.218 0.009 1 194 30 36 VAL CG1 C 22.753 0.000 2 195 30 36 VAL CG2 C 22.935 0.000 2 196 30 36 VAL N N 122.764 0.002 1 197 31 37 ARG H H 9.179 0.070 1 198 31 37 ARG C C 175.795 0.005 1 199 31 37 ARG CA C 54.410 0.039 1 200 31 37 ARG CB C 33.918 0.071 1 201 31 37 ARG CG C 28.325 0.000 1 202 31 37 ARG CD C 43.469 0.000 1 203 31 37 ARG N N 128.937 0.341 1 204 32 38 GLY H H 10.263 0.004 1 205 32 38 GLY C C 170.986 0.000 1 206 32 38 GLY CA C 45.631 0.000 1 207 32 38 GLY N N 113.635 0.055 1 208 33 39 GLU H H 8.046 0.004 1 209 33 39 GLU C C 175.819 0.008 1 210 33 39 GLU CA C 54.349 0.011 1 211 33 39 GLU CB C 34.256 0.058 1 212 33 39 GLU CG C 36.168 0.000 1 213 33 39 GLU N N 117.226 0.006 1 214 34 40 GLY H H 8.067 0.002 1 215 34 40 GLY C C 172.285 0.001 1 216 34 40 GLY CA C 46.169 0.000 1 217 34 40 GLY N N 110.091 0.034 1 218 35 41 GLU H H 8.783 0.003 1 219 35 41 GLU C C 174.158 0.006 1 220 35 41 GLU CA C 55.146 0.005 1 221 35 41 GLU CB C 33.462 0.063 1 222 35 41 GLU CG C 35.395 0.000 1 223 35 41 GLU N N 121.797 0.003 1 224 36 42 GLY H H 9.111 0.003 1 225 36 42 GLY C C 171.297 0.000 1 226 36 42 GLY CA C 44.084 0.000 1 227 36 42 GLY N N 108.771 0.030 1 228 37 43 ASP H H 9.122 0.000 1 229 37 43 ASP C C 176.718 0.000 1 230 37 43 ASP CA C 51.566 0.000 1 231 37 43 ASP CB C 42.400 0.000 1 232 37 43 ASP N N 124.501 0.000 1 233 38 44 ALA H H 10.733 0.000 1 234 38 44 ALA HA H 4.650 0.000 1 235 38 44 ALA HB H 1.768 0.012 1 236 38 44 ALA C C 179.864 0.000 1 237 38 44 ALA CA C 54.523 0.000 1 238 38 44 ALA CB C 20.272 0.023 1 239 38 44 ALA N N 128.749 0.000 1 240 39 45 THR H H 9.059 0.073 1 241 39 45 THR HG2 H 1.303 0.008 1 242 39 45 THR C C 175.166 0.013 1 243 39 45 THR CA C 66.690 0.057 1 244 39 45 THR CB C 68.303 0.000 1 245 39 45 THR CG2 C 21.345 0.055 1 246 39 45 THR N N 115.734 0.301 1 247 40 46 ASN H H 7.125 0.065 1 248 40 46 ASN C C 174.895 0.006 1 249 40 46 ASN CA C 53.081 0.017 1 250 40 46 ASN CB C 40.826 0.006 1 251 40 46 ASN N N 115.171 0.329 1 252 41 47 GLY H H 8.245 0.004 1 253 41 47 GLY C C 173.585 0.000 1 254 41 47 GLY CA C 47.744 0.000 1 255 41 47 GLY N N 112.777 0.037 1 256 42 48 LYS H H 7.892 0.002 1 257 42 48 LYS HD3 H 1.657 0.028 2 258 42 48 LYS C C 174.334 0.004 1 259 42 48 LYS CA C 55.179 0.063 1 260 42 48 LYS CB C 37.465 0.007 1 261 42 48 LYS CG C 24.390 0.000 1 262 42 48 LYS CD C 29.769 0.084 1 263 42 48 LYS CE C 42.360 0.000 1 264 42 48 LYS N N 118.257 0.004 1 265 43 49 LEU H H 8.821 0.044 1 266 43 49 LEU HA H 4.788 0.000 1 267 43 49 LEU HD1 H 0.593 0.001 2 268 43 49 LEU HD2 H 1.284 0.000 2 269 43 49 LEU C C 174.720 0.003 1 270 43 49 LEU CA C 54.138 0.045 1 271 43 49 LEU CB C 45.420 0.046 1 272 43 49 LEU CD1 C 26.208 0.156 1 273 43 49 LEU N N 123.843 0.219 1 274 44 50 THR H H 8.122 0.066 1 275 44 50 THR HG2 H 1.103 0.016 1 276 44 50 THR C C 173.809 0.007 1 277 44 50 THR CA C 60.159 0.000 1 278 44 50 THR CB C 70.476 0.045 1 279 44 50 THR CG2 C 21.187 0.016 1 280 44 50 THR N N 115.894 0.320 1 281 45 51 LEU H H 8.850 0.000 1 282 45 51 LEU HD1 H 0.793 0.005 1 283 45 51 LEU CD1 C 27.339 0.007 1 284 45 51 LEU N N 125.003 0.000 1 285 46 52 LYS H H 7.882 0.050 1 286 46 52 LYS C C 174.710 0.007 1 287 46 52 LYS CA C 55.065 0.015 1 288 46 52 LYS CB C 34.432 0.000 1 289 46 52 LYS N N 120.100 0.250 1 290 47 53 PHE H H 9.281 0.003 1 291 47 53 PHE HD1 H 7.008 0.000 1 292 47 53 PHE HD2 H 7.008 0.000 1 293 47 53 PHE HE1 H 6.678 0.000 1 294 47 53 PHE HE2 H 6.678 0.000 1 295 47 53 PHE C C 174.502 0.008 1 296 47 53 PHE CA C 55.798 0.000 1 297 47 53 PHE CB C 43.256 0.000 1 298 47 53 PHE CD1 C 131.743 0.000 1 299 47 53 PHE CD2 C 131.743 0.000 1 300 47 53 PHE CE1 C 130.122 0.000 1 301 47 53 PHE CE2 C 130.122 0.000 1 302 47 53 PHE N N 124.827 0.028 1 303 48 54 ILE H H 9.446 0.004 1 304 48 54 ILE HG2 H 0.905 0.017 1 305 48 54 ILE HD1 H 0.594 0.000 1 306 48 54 ILE C C 176.261 0.006 1 307 48 54 ILE CA C 59.135 0.042 1 308 48 54 ILE CB C 42.041 0.004 1 309 48 54 ILE CG1 C 27.094 0.000 1 310 48 54 ILE CG2 C 17.945 0.056 1 311 48 54 ILE CD1 C 12.758 0.000 1 312 48 54 ILE N N 117.524 0.015 1 313 49 55 CYS H H 8.965 0.068 1 314 49 55 CYS C C 175.459 0.017 1 315 49 55 CYS CA C 58.443 0.000 1 316 49 55 CYS CB C 27.371 0.000 1 317 49 55 CYS N N 125.388 0.274 1 318 50 56 THR H H 8.555 0.004 1 319 50 56 THR HG2 H 1.321 0.010 1 320 50 56 THR C C 176.028 0.002 1 321 50 56 THR CA C 63.563 0.016 1 322 50 56 THR CB C 67.787 0.010 1 323 50 56 THR CG2 C 23.087 0.070 1 324 50 56 THR N N 121.184 0.015 1 325 51 57 THR H H 8.039 0.051 1 326 51 57 THR HG2 H 1.294 0.010 1 327 51 57 THR C C 174.088 0.007 1 328 51 57 THR CA C 61.398 0.005 1 329 51 57 THR CB C 69.129 0.022 1 330 51 57 THR CG2 C 22.601 0.016 1 331 51 57 THR N N 109.959 0.247 1 332 52 58 GLY H H 7.380 0.050 1 333 52 58 GLY C C 172.348 0.007 1 334 52 58 GLY CA C 45.431 0.000 1 335 52 58 GLY N N 110.485 0.246 1 336 53 59 LYS H H 8.554 0.002 1 337 53 59 LYS C C 177.443 0.000 1 338 53 59 LYS CA C 55.199 0.004 1 339 53 59 LYS CB C 33.206 0.005 1 340 53 59 LYS CG C 24.500 0.000 1 341 53 59 LYS CD C 28.973 0.000 1 342 53 59 LYS CE C 42.280 0.000 1 343 53 59 LYS N N 126.360 0.004 1 344 54 60 LEU H H 9.529 0.005 1 345 54 60 LEU C C 177.290 0.000 1 346 54 60 LEU CA C 53.313 0.000 1 347 54 60 LEU CB C 42.363 0.000 1 348 54 60 LEU N N 133.093 0.079 1 349 56 62 VAL H H 6.183 0.000 1 350 56 62 VAL HG1 H 0.274 0.000 2 351 56 62 VAL HG2 H -0.175 0.000 2 352 56 62 VAL CA C 56.451 0.000 1 353 56 62 VAL CB C 32.380 0.000 1 354 56 62 VAL CG1 C 21.875 0.000 2 355 56 62 VAL CG2 C 15.630 0.000 2 356 56 62 VAL N N 106.997 0.000 1 357 58 64 TRP HD1 H 7.522 0.000 1 358 58 64 TRP HE1 H 10.336 0.000 1 359 58 64 TRP HE3 H 7.216 0.000 1 360 58 64 TRP HZ2 H 7.121 0.000 1 361 58 64 TRP HZ3 H 6.509 0.000 1 362 58 64 TRP HH2 H 6.783 0.000 1 363 58 64 TRP CD1 C 127.688 0.000 1 364 58 64 TRP CE3 C 121.161 0.000 1 365 58 64 TRP CZ2 C 114.577 0.000 1 366 58 64 TRP CZ3 C 119.794 0.000 1 367 58 64 TRP CH2 C 123.133 0.000 1 368 58 64 TRP NE1 N 132.479 0.000 1 369 59 65 PRO C C 179.050 0.000 1 370 59 65 PRO CA C 66.195 0.000 1 371 59 65 PRO CB C 32.728 0.000 1 372 60 66 THR H H 7.703 0.004 1 373 60 66 THR HG2 H 1.385 0.000 1 374 60 66 THR C C 174.400 0.012 1 375 60 66 THR CA C 64.385 0.000 1 376 60 66 THR CB C 69.029 0.000 1 377 60 66 THR CG2 C 22.255 0.000 1 378 60 66 THR N N 102.628 0.016 1 379 61 67 LEU H H 7.970 0.062 1 380 61 67 LEU HD1 H 0.433 0.000 1 381 61 67 LEU C C 176.681 0.017 1 382 61 67 LEU CA C 54.232 0.000 1 383 61 67 LEU CB C 43.597 0.000 1 384 61 67 LEU N N 118.379 0.298 1 385 62 68 VAL H H 6.992 0.062 1 386 62 68 VAL HG1 H 0.814 0.000 2 387 62 68 VAL HG2 H 0.117 0.011 2 388 62 68 VAL C C 175.856 0.009 1 389 62 68 VAL CA C 68.739 0.000 1 390 62 68 VAL CB C 31.695 0.000 1 391 62 68 VAL CG2 C 19.719 0.000 1 392 62 68 VAL N N 122.026 0.292 1 393 63 69 THR H H 8.953 0.076 1 394 63 69 THR HG2 H 0.495 0.016 1 395 63 69 THR C C 177.566 0.011 1 396 63 69 THR CA C 63.746 0.000 1 397 63 69 THR CB C 68.283 0.000 1 398 63 69 THR CG2 C 22.045 0.000 1 399 63 69 THR N N 107.325 0.334 1 400 64 70 THR H H 7.582 0.064 1 401 64 70 THR HG2 H 1.268 0.000 1 402 64 70 THR C C 174.675 0.000 1 403 64 70 THR CA C 66.728 0.087 1 404 64 70 THR CB C 68.290 0.000 1 405 64 70 THR CG2 C 23.161 0.000 1 406 64 70 THR N N 120.986 0.293 1 407 65 71 LEU H H 7.925 0.051 1 408 65 71 LEU HG H 0.996 0.001 1 409 65 71 LEU HD1 H 0.555 0.010 2 410 65 71 LEU HD2 H 1.027 0.000 2 411 65 71 LEU C C 175.468 0.012 1 412 65 71 LEU CA C 56.817 0.025 1 413 65 71 LEU CB C 41.854 0.030 1 414 65 71 LEU CD1 C 23.213 0.007 2 415 65 71 LEU CD2 C 25.096 0.000 2 416 65 71 LEU N N 118.968 0.245 1 417 66 72 ALA H H 8.418 0.070 1 418 66 72 ALA HB H 1.223 0.011 1 419 66 72 ALA CA C 43.994 0.000 1 420 66 72 ALA CB C 19.082 0.019 1 421 66 72 ALA N N 120.460 0.338 1 422 67 73 TYR CB C 137.868 0.000 1 423 69 75 VAL HG1 H 0.686 0.000 2 424 69 75 VAL HG2 H 0.852 0.000 2 425 69 75 VAL C C 176.542 0.000 1 426 69 75 VAL CA C 58.559 0.000 1 427 69 75 VAL CB C 31.886 0.000 1 428 69 75 VAL CG1 C 23.102 0.008 2 429 69 75 VAL CG2 C 21.916 0.000 2 430 70 76 LEU H H 7.972 0.064 1 431 70 76 LEU HD1 H 0.325 0.013 2 432 70 76 LEU HD2 H 0.201 0.012 2 433 70 76 LEU C C 175.046 0.000 1 434 70 76 LEU CA C 56.364 0.031 1 435 70 76 LEU CB C 39.324 0.012 1 436 70 76 LEU CD1 C 20.963 0.055 2 437 70 76 LEU CD2 C 20.364 0.003 2 438 70 76 LEU N N 120.786 0.293 1 439 71 77 CYS H H 7.231 0.043 1 440 71 77 CYS C C 172.176 0.001 1 441 71 77 CYS CA C 57.167 0.000 1 442 71 77 CYS CB C 27.616 0.000 1 443 71 77 CYS N N 115.530 0.221 1 444 72 78 PHE H H 7.359 0.003 1 445 72 78 PHE C C 172.669 0.002 1 446 72 78 PHE CA C 60.252 0.000 1 447 72 78 PHE CB C 38.442 0.000 1 448 72 78 PHE N N 116.789 0.006 1 449 73 79 SER H H 6.775 0.004 1 450 73 79 SER C C 172.881 0.011 1 451 73 79 SER CA C 59.348 0.000 1 452 73 79 SER CB C 64.094 0.000 1 453 73 79 SER N N 112.347 0.013 1 454 74 80 ARG H H 8.553 0.003 1 455 74 80 ARG C C 175.506 0.009 1 456 74 80 ARG CA C 55.551 0.034 1 457 74 80 ARG CB C 30.469 0.046 1 458 74 80 ARG CG C 27.435 0.000 1 459 74 80 ARG CD C 43.859 0.000 1 460 74 80 ARG N N 125.051 0.015 1 461 75 81 TYR H H 9.162 0.006 1 462 75 81 TYR C C 174.021 0.000 1 463 75 81 TYR CA C 55.384 0.000 1 464 75 81 TYR CB C 38.991 0.000 1 465 75 81 TYR N N 132.359 0.034 1 466 77 83 ASP H H 8.035 0.005 1 467 77 83 ASP C C 177.379 0.008 1 468 77 83 ASP CA C 55.854 0.018 1 469 77 83 ASP CB C 42.206 0.019 1 470 77 83 ASP N N 121.311 0.026 1 471 78 84 HIS H H 7.953 0.033 1 472 78 84 HIS HB2 H 3.347 0.000 2 473 78 84 HIS HB3 H 2.957 0.000 2 474 78 84 HIS HD2 H 6.909 0.000 1 475 78 84 HIS C C 175.857 0.002 1 476 78 84 HIS CA C 57.998 0.000 1 477 78 84 HIS CD2 C 118.511 0.000 1 478 78 84 HIS N N 119.383 0.171 1 479 79 85 MET H H 8.186 0.004 1 480 79 85 MET C C 176.076 0.006 1 481 79 85 MET CA C 54.541 0.000 1 482 79 85 MET CB C 33.706 0.000 1 483 79 85 MET N N 117.794 0.005 1 484 80 86 LYS H H 7.353 0.003 1 485 80 86 LYS C C 178.462 0.005 1 486 80 86 LYS CA C 60.610 0.000 1 487 80 86 LYS CB C 32.427 0.000 1 488 80 86 LYS N N 121.421 0.005 1 489 81 87 ARG H H 8.214 0.003 1 490 81 87 ARG C C 173.945 0.008 1 491 81 87 ARG CA C 57.110 0.001 1 492 81 87 ARG CB C 28.430 0.021 1 493 81 87 ARG CG C 26.426 0.000 1 494 81 87 ARG CD C 43.254 0.000 1 495 81 87 ARG N N 115.898 0.011 1 496 82 88 HIS H H 7.650 0.003 1 497 82 88 HIS HB2 H 3.026 0.000 2 498 82 88 HIS HB3 H 2.538 0.000 2 499 82 88 HIS HD2 H 6.654 0.000 1 500 82 88 HIS C C 173.901 0.000 1 501 82 88 HIS CA C 55.076 0.000 1 502 82 88 HIS CB C 31.127 0.011 1 503 82 88 HIS CD2 C 117.285 0.000 1 504 82 88 HIS N N 115.885 0.028 1 505 83 89 ASP H H 6.625 0.004 1 506 83 89 ASP C C 175.092 0.021 1 507 83 89 ASP CA C 52.137 0.000 1 508 83 89 ASP CB C 38.379 0.000 1 509 83 89 ASP N N 118.579 0.012 1 510 84 90 PHE H H 8.270 0.004 1 511 84 90 PHE C C 177.117 0.001 1 512 84 90 PHE CA C 60.249 0.000 1 513 84 90 PHE CB C 40.055 0.000 1 514 84 90 PHE N N 126.449 0.020 1 515 85 91 PHE H H 6.785 0.000 1 516 85 91 PHE N N 112.726 0.010 1 517 86 92 LYS H H 7.289 0.016 1 518 86 92 LYS C C 178.900 0.005 1 519 86 92 LYS CA C 59.651 0.000 1 520 86 92 LYS CB C 32.826 0.000 1 521 86 92 LYS N N 112.223 0.033 1 522 87 93 SER H H 7.015 0.004 1 523 87 93 SER C C 174.221 0.003 1 524 87 93 SER CA C 60.748 0.000 1 525 87 93 SER CB C 62.818 0.000 1 526 87 93 SER N N 114.668 0.010 1 527 88 94 ALA H H 6.762 0.004 1 528 88 94 ALA HB H 1.428 0.000 1 529 88 94 ALA C C 176.568 0.011 1 530 88 94 ALA CA C 51.989 0.000 1 531 88 94 ALA CB C 19.333 0.000 1 532 88 94 ALA N N 120.679 0.012 1 533 89 95 MET H H 7.557 0.062 1 534 89 95 MET C C 174.367 0.000 1 535 89 95 MET CA C 52.911 0.000 1 536 89 95 MET CB C 31.161 0.000 1 537 89 95 MET N N 116.718 0.293 1 538 90 96 PRO C C 176.590 0.000 1 539 90 96 PRO CA C 64.278 0.000 1 540 90 96 PRO CB C 35.284 0.000 1 541 91 97 GLU H H 9.684 0.003 1 542 91 97 GLU C C 177.329 0.000 1 543 91 97 GLU CA C 61.728 0.013 1 544 91 97 GLU CB C 28.904 0.079 1 545 91 97 GLU CG C 38.107 0.000 1 546 91 97 GLU N N 126.602 0.009 1 547 92 98 GLY H H 8.647 0.004 1 548 92 98 GLY C C 174.518 0.004 1 549 92 98 GLY CA C 45.316 0.000 1 550 92 98 GLY N N 100.478 0.039 1 551 93 99 TYR H H 8.733 0.004 1 552 93 99 TYR C C 172.969 0.003 1 553 93 99 TYR CA C 55.278 0.000 1 554 93 99 TYR CB C 41.438 0.000 1 555 93 99 TYR N N 111.473 0.009 1 556 94 100 VAL H H 9.675 0.004 1 557 94 100 VAL HA H 5.223 0.000 1 558 94 100 VAL HB H 2.229 0.000 1 559 94 100 VAL HG1 H 1.121 0.015 2 560 94 100 VAL HG2 H 1.124 0.000 2 561 94 100 VAL C C 177.263 0.004 1 562 94 100 VAL CA C 60.950 0.019 1 563 94 100 VAL CB C 33.587 0.000 1 564 94 100 VAL CG1 C 22.888 0.835 2 565 94 100 VAL CG2 C 22.376 0.000 2 566 94 100 VAL N N 120.947 0.014 1 567 95 101 GLN H H 9.625 0.071 1 568 95 101 GLN C C 174.927 0.008 1 569 95 101 GLN CA C 55.372 0.000 1 570 95 101 GLN CB C 33.597 0.000 1 571 95 101 GLN N N 128.499 0.337 1 572 96 102 GLU H H 9.735 0.004 1 573 96 102 GLU C C 175.722 0.012 1 574 96 102 GLU CA C 55.223 0.058 1 575 96 102 GLU CB C 33.861 0.019 1 576 96 102 GLU CG C 37.817 0.000 1 577 96 102 GLU N N 133.253 0.006 1 578 97 103 ARG H H 8.870 0.003 1 579 97 103 ARG C C 177.051 0.008 1 580 97 103 ARG CA C 55.715 0.000 1 581 97 103 ARG CB C 35.140 0.000 1 582 97 103 ARG N N 118.357 0.026 1 583 98 104 THR H H 8.428 0.004 1 584 98 104 THR HG2 H 1.170 0.018 1 585 98 104 THR C C 173.710 0.006 1 586 98 104 THR CA C 63.339 0.083 1 587 98 104 THR CB C 70.902 0.079 1 588 98 104 THR CG2 C 21.804 0.040 1 589 98 104 THR N N 115.963 0.006 1 590 99 105 ILE H H 9.720 0.058 1 591 99 105 ILE HG12 H 1.567 0.000 1 592 99 105 ILE HG2 H -0.423 0.009 1 593 99 105 ILE HD1 H 0.741 0.000 1 594 99 105 ILE C C 174.416 0.007 1 595 99 105 ILE CA C 59.665 0.075 1 596 99 105 ILE CB C 39.640 0.058 1 597 99 105 ILE CG1 C 21.925 3.906 1 598 99 105 ILE CG2 C 17.883 0.000 1 599 99 105 ILE CD1 C 11.699 0.000 1 600 99 105 ILE N N 127.877 0.275 1 601 100 106 SER H H 8.840 0.061 1 602 100 106 SER C C 174.908 0.000 1 603 100 106 SER CA C 56.598 0.000 1 604 100 106 SER CB C 63.547 0.000 1 605 100 106 SER N N 122.485 0.327 1 606 101 107 PHE H H 8.890 0.004 1 607 101 107 PHE HD1 H 7.103 0.000 1 608 101 107 PHE HD2 H 7.103 0.000 1 609 101 107 PHE HE1 H 6.508 0.000 1 610 101 107 PHE HE2 H 6.508 0.000 1 611 101 107 PHE HZ H 6.778 0.000 1 612 101 107 PHE C C 175.089 0.002 1 613 101 107 PHE CA C 58.305 0.000 1 614 101 107 PHE CB C 38.378 0.000 1 615 101 107 PHE CD1 C 132.245 0.000 1 616 101 107 PHE CD2 C 132.245 0.000 1 617 101 107 PHE CE1 C 130.652 0.000 1 618 101 107 PHE CE2 C 130.652 0.000 1 619 101 107 PHE CZ C 128.295 0.000 1 620 101 107 PHE N N 129.170 0.003 1 621 102 108 LYS H H 7.843 0.003 1 622 102 108 LYS C C 177.126 0.003 1 623 102 108 LYS CA C 58.634 0.000 1 624 102 108 LYS CB C 32.683 0.000 1 625 102 108 LYS N N 127.459 0.020 1 626 103 109 ASP H H 9.239 0.004 1 627 103 109 ASP C C 174.067 0.006 1 628 103 109 ASP CA C 56.327 0.000 1 629 103 109 ASP CB C 39.881 0.000 1 630 103 109 ASP N N 122.245 0.009 1 631 104 110 ASP H H 8.623 0.004 1 632 104 110 ASP C C 177.143 0.012 1 633 104 110 ASP CA C 53.748 0.000 1 634 104 110 ASP CB C 43.924 0.000 1 635 104 110 ASP N N 122.775 0.005 1 636 105 111 GLY H H 7.854 0.006 1 637 105 111 GLY C C 171.623 0.002 1 638 105 111 GLY CA C 44.405 0.000 1 639 105 111 GLY N N 108.911 0.015 1 640 106 112 THR H H 7.928 0.003 1 641 106 112 THR HG2 H 1.186 0.000 1 642 106 112 THR C C 175.926 0.003 1 643 106 112 THR CA C 60.612 0.054 1 644 106 112 THR CB C 73.812 0.010 1 645 106 112 THR CG2 C 21.877 0.000 1 646 106 112 THR N N 112.591 0.011 1 647 107 113 TYR H H 9.742 0.048 1 648 107 113 TYR C C 175.314 0.005 1 649 107 113 TYR CA C 53.131 0.000 1 650 107 113 TYR CB C 40.045 0.000 1 651 107 113 TYR N N 121.923 0.231 1 652 108 114 LYS H H 9.601 0.003 1 653 108 114 LYS C C 176.968 0.001 1 654 108 114 LYS CA C 55.584 0.026 1 655 108 114 LYS CB C 34.137 0.049 1 656 108 114 LYS CG C 25.054 0.000 1 657 108 114 LYS CD C 29.295 0.000 1 658 108 114 LYS CE C 42.301 0.000 1 659 108 114 LYS N N 123.308 0.012 1 660 109 115 THR H H 9.468 0.005 1 661 109 115 THR HG2 H 1.055 0.008 1 662 109 115 THR C C 173.703 0.011 1 663 109 115 THR CA C 59.526 0.037 1 664 109 115 THR CB C 70.978 0.086 1 665 109 115 THR CG2 C 20.462 0.208 1 666 109 115 THR N N 115.136 0.042 1 667 110 116 ARG H H 8.749 0.051 1 668 110 116 ARG C C 173.256 0.023 1 669 110 116 ARG CA C 56.929 0.032 1 670 110 116 ARG CB C 32.528 0.016 1 671 110 116 ARG CG C 28.813 0.000 1 672 110 116 ARG CD C 43.011 0.000 1 673 110 116 ARG N N 123.997 0.250 1 674 111 117 ALA H H 8.935 0.004 1 675 111 117 ALA HB H 1.646 0.010 1 676 111 117 ALA C C 176.245 0.003 1 677 111 117 ALA CA C 49.715 0.000 1 678 111 117 ALA CB C 25.276 0.002 1 679 111 117 ALA N N 130.970 0.035 1 680 112 118 GLU H H 8.625 0.063 1 681 112 118 GLU C C 174.384 0.007 1 682 112 118 GLU CA C 55.731 0.001 1 683 112 118 GLU CB C 32.406 0.037 1 684 112 118 GLU CG C 36.664 0.000 1 685 112 118 GLU N N 119.698 0.315 1 686 113 119 VAL H H 8.702 0.004 1 687 113 119 VAL HG1 H 0.898 0.011 1 688 113 119 VAL C C 174.513 0.000 1 689 113 119 VAL CA C 60.458 0.012 1 690 113 119 VAL CB C 31.714 0.091 1 691 113 119 VAL CG1 C 21.069 0.000 1 692 113 119 VAL N N 125.326 0.021 1 693 114 120 LYS H H 8.681 0.063 1 694 114 120 LYS C C 174.346 0.003 1 695 114 120 LYS CA C 54.976 0.036 1 696 114 120 LYS CB C 35.238 0.014 1 697 114 120 LYS CG C 22.488 0.000 1 698 114 120 LYS CD C 29.998 0.000 1 699 114 120 LYS CE C 42.277 0.000 1 700 114 120 LYS N N 120.234 0.292 1 701 115 121 PHE H H 7.658 0.005 1 702 115 121 PHE C C 177.131 0.011 1 703 115 121 PHE CA C 59.328 0.000 1 704 115 121 PHE CB C 40.270 0.000 1 705 115 121 PHE N N 118.060 0.027 1 706 116 122 GLU H H 9.220 0.005 1 707 116 122 GLU C C 176.653 0.019 1 708 116 122 GLU CA C 55.871 0.000 1 709 116 122 GLU CB C 30.194 0.000 1 710 116 122 GLU N N 124.261 0.012 1 711 117 123 GLY H H 8.897 0.004 1 712 117 123 GLY C C 174.253 0.004 1 713 117 123 GLY CA C 47.074 0.000 1 714 117 123 GLY N N 115.951 0.011 1 715 118 124 ASP H H 8.580 0.004 1 716 118 124 ASP C C 175.284 0.003 1 717 118 124 ASP CA C 54.329 0.000 1 718 118 124 ASP CB C 41.452 0.000 1 719 118 124 ASP N N 126.026 0.004 1 720 119 125 THR H H 7.720 0.004 1 721 119 125 THR HG2 H 1.028 0.013 1 722 119 125 THR C C 171.372 0.001 1 723 119 125 THR CA C 62.361 0.000 1 724 119 125 THR CB C 71.542 0.040 1 725 119 125 THR CG2 C 21.870 0.004 1 726 119 125 THR N N 115.173 0.001 1 727 120 126 LEU H H 8.603 0.053 1 728 120 126 LEU HD1 H 0.384 0.019 1 729 120 126 LEU C C 174.447 0.000 1 730 120 126 LEU CA C 52.627 0.000 1 731 120 126 LEU CB C 41.202 0.000 1 732 120 126 LEU N N 130.772 0.263 1 733 121 127 VAL H H 9.028 0.046 1 734 121 127 VAL HG1 H 0.967 0.023 2 735 121 127 VAL HG2 H 0.903 0.019 2 736 121 127 VAL C C 173.963 0.016 1 737 121 127 VAL CA C 60.125 0.014 1 738 121 127 VAL CB C 34.251 0.026 1 739 121 127 VAL CG1 C 21.716 0.000 2 740 121 127 VAL CG2 C 21.427 0.008 2 741 121 127 VAL N N 125.770 0.214 1 742 122 128 ASN H H 8.536 0.057 1 743 122 128 ASN C C 173.936 0.000 1 744 122 128 ASN CA C 50.996 0.000 1 745 122 128 ASN CB C 41.095 0.000 1 746 122 128 ASN N N 122.281 0.287 1 747 123 129 ARG H H 8.798 0.003 1 748 123 129 ARG C C 176.432 0.004 1 749 123 129 ARG CA C 56.281 0.000 1 750 123 129 ARG CB C 31.713 0.000 1 751 123 129 ARG N N 125.890 0.006 1 752 124 130 ILE H H 9.395 0.002 1 753 124 130 ILE HG2 H 0.794 0.006 1 754 124 130 ILE HD1 H 0.855 0.000 1 755 124 130 ILE C C 175.646 0.001 1 756 124 130 ILE CA C 61.287 0.023 1 757 124 130 ILE CB C 43.901 0.076 1 758 124 130 ILE CG1 C 28.376 0.000 1 759 124 130 ILE CG2 C 19.979 0.014 1 760 124 130 ILE CD1 C 19.441 0.000 1 761 124 130 ILE N N 124.414 0.006 1 762 125 131 GLU H H 9.026 0.049 1 763 125 131 GLU C C 174.536 0.005 1 764 125 131 GLU CA C 55.446 0.039 1 765 125 131 GLU CB C 32.752 0.017 1 766 125 131 GLU CG C 36.761 0.000 1 767 125 131 GLU N N 127.538 0.245 1 768 126 132 LEU H H 8.572 0.007 1 769 126 132 LEU HD1 H 0.143 0.000 2 770 126 132 LEU HD2 H 0.221 0.026 2 771 126 132 LEU C C 174.506 0.000 1 772 126 132 LEU CA C 54.263 0.010 1 773 126 132 LEU CG C 27.495 0.036 1 774 126 132 LEU CD1 C 24.903 0.000 2 775 126 132 LEU CD2 C 25.178 0.167 2 776 126 132 LEU N N 126.898 0.045 1 777 127 133 LYS H H 9.216 0.044 1 778 127 133 LYS C C 175.250 0.004 1 779 127 133 LYS CA C 54.757 0.018 1 780 127 133 LYS CB C 35.520 0.000 1 781 127 133 LYS CG C 25.223 0.000 1 782 127 133 LYS N N 129.424 0.218 1 783 128 134 GLY H H 10.256 0.004 1 784 128 134 GLY C C 172.741 0.000 1 785 128 134 GLY CA C 45.451 0.000 1 786 128 134 GLY N N 114.391 0.056 1 787 129 135 ILE H H 9.370 0.003 1 788 129 135 ILE HG2 H 0.991 0.012 1 789 129 135 ILE HD1 H 0.259 0.000 1 790 129 135 ILE C C 173.499 0.006 1 791 129 135 ILE CA C 59.996 0.037 1 792 129 135 ILE CB C 42.611 0.036 1 793 129 135 ILE CG1 C 26.179 0.000 1 794 129 135 ILE CD1 C 15.065 0.000 1 795 129 135 ILE N N 124.100 0.028 1 796 130 136 ASP H H 8.772 0.059 1 797 130 136 ASP C C 175.320 0.003 1 798 130 136 ASP CA C 55.780 0.000 1 799 130 136 ASP CB C 38.352 0.000 1 800 130 136 ASP N N 116.151 0.273 1 801 131 137 PHE H H 8.653 0.003 1 802 131 137 PHE C C 177.728 0.001 1 803 131 137 PHE CA C 59.446 0.000 1 804 131 137 PHE CB C 39.385 0.000 1 805 131 137 PHE N N 115.548 0.007 1 806 132 138 LYS H H 9.775 0.004 1 807 132 138 LYS C C 179.227 0.000 1 808 132 138 LYS CA C 55.717 0.000 1 809 132 138 LYS CB C 33.491 0.000 1 810 132 138 LYS N N 123.303 0.007 1 811 133 139 GLU C C 175.514 0.000 1 812 133 139 GLU CA C 59.818 0.029 1 813 133 139 GLU CB C 29.167 0.044 1 814 133 139 GLU CG C 36.566 0.000 1 815 134 140 ASP H H 8.317 0.003 1 816 134 140 ASP C C 176.662 0.004 1 817 134 140 ASP CA C 52.376 0.000 1 818 134 140 ASP CB C 40.016 0.000 1 819 134 140 ASP N N 113.925 0.025 1 820 135 141 GLY H H 7.162 0.004 1 821 135 141 GLY C C 174.423 0.004 1 822 135 141 GLY CA C 44.340 0.000 1 823 135 141 GLY N N 104.363 0.006 1 824 136 142 ASN H H 9.207 0.003 1 825 136 142 ASN C C 175.321 0.002 1 826 136 142 ASN CA C 55.522 0.000 1 827 136 142 ASN CB C 38.427 0.000 1 828 136 142 ASN N N 114.331 0.003 1 829 137 143 ILE H H 7.226 0.003 1 830 137 143 ILE HG2 H 0.106 0.000 1 831 137 143 ILE HD1 H 0.414 0.000 1 832 137 143 ILE C C 176.270 0.000 1 833 137 143 ILE CA C 64.031 0.005 1 834 137 143 ILE CB C 36.040 0.005 1 835 137 143 ILE CG1 C 30.054 0.000 1 836 137 143 ILE CG2 C 18.698 0.000 1 837 137 143 ILE CD1 C 13.642 0.000 1 838 137 143 ILE N N 116.358 0.008 1 839 138 144 LEU H H 9.046 0.045 1 840 138 144 LEU HD1 H 0.548 0.009 1 841 138 144 LEU C C 178.353 0.005 1 842 138 144 LEU CA C 56.658 0.007 1 843 138 144 LEU CB C 39.680 0.028 1 844 138 144 LEU CD1 C 21.906 0.027 1 845 138 144 LEU N N 118.078 0.261 1 846 139 145 GLY H H 7.128 0.061 1 847 139 145 GLY C C 174.021 0.013 1 848 139 145 GLY CA C 44.943 0.000 1 849 139 145 GLY N N 103.122 0.290 1 850 140 146 HIS H H 7.508 0.004 1 851 140 146 HIS HB2 H 3.072 0.000 1 852 140 146 HIS HD2 H 6.847 0.000 1 853 140 146 HIS HE1 H 6.884 0.000 1 854 140 146 HIS C C 175.270 0.005 1 855 140 146 HIS CA C 58.070 0.000 1 856 140 146 HIS CB C 28.384 0.010 1 857 140 146 HIS CD2 C 118.904 0.000 1 858 140 146 HIS CE1 C 136.367 0.000 1 859 140 146 HIS N N 115.930 0.007 1 860 141 147 LYS H H 7.783 0.005 1 861 141 147 LYS C C 175.496 0.005 1 862 141 147 LYS CA C 54.798 0.009 1 863 141 147 LYS CB C 32.816 0.006 1 864 141 147 LYS CG C 25.193 0.000 1 865 141 147 LYS N N 115.219 0.012 1 866 142 148 LEU H H 7.380 0.007 1 867 142 148 LEU HD1 H 0.434 0.014 1 868 142 148 LEU C C 177.700 0.009 1 869 142 148 LEU CA C 54.225 0.015 1 870 142 148 LEU CB C 41.309 0.039 1 871 142 148 LEU CD1 C 22.799 0.049 2 872 142 148 LEU CD2 C 25.573 0.000 2 873 142 148 LEU N N 117.003 0.020 1 874 143 149 GLU H H 8.044 0.046 1 875 143 149 GLU C C 176.827 0.000 1 876 143 149 GLU CA C 56.435 0.000 1 877 143 149 GLU CB C 31.053 0.000 1 878 143 149 GLU N N 121.650 0.240 1 879 144 150 TYR HD1 H 7.342 0.000 1 880 144 150 TYR HD2 H 7.342 0.000 1 881 144 150 TYR HE1 H 6.309 0.000 1 882 144 150 TYR HE2 H 6.309 0.000 1 883 144 150 TYR C C 172.776 0.000 1 884 144 150 TYR CA C 57.669 0.000 1 885 144 150 TYR CB C 35.992 0.000 1 886 144 150 TYR CD1 C 134.628 0.000 1 887 144 150 TYR CD2 C 134.628 0.000 1 888 144 150 TYR CE1 C 116.616 0.000 1 889 144 150 TYR CE2 C 116.616 0.000 1 890 145 151 ASN H H 8.130 0.004 1 891 145 151 ASN C C 172.548 0.006 1 892 145 151 ASN CA C 52.314 0.000 1 893 145 151 ASN CB C 39.339 0.000 1 894 145 151 ASN N N 120.307 0.004 1 895 146 152 PHE H H 8.506 0.003 1 896 146 152 PHE HD1 H 8.020 0.000 1 897 146 152 PHE HD2 H 8.020 0.000 1 898 146 152 PHE HE1 H 7.950 0.000 1 899 146 152 PHE HE2 H 7.950 0.000 1 900 146 152 PHE HZ H 7.272 0.000 1 901 146 152 PHE C C 174.286 0.013 1 902 146 152 PHE CA C 59.480 0.000 1 903 146 152 PHE CB C 45.723 0.000 1 904 146 152 PHE CD1 C 131.982 0.000 1 905 146 152 PHE CD2 C 131.982 0.000 1 906 146 152 PHE CE1 C 133.028 0.000 1 907 146 152 PHE CE2 C 133.028 0.000 1 908 146 152 PHE CZ C 130.378 0.000 1 909 146 152 PHE N N 121.064 0.009 1 910 147 153 ASN H H 8.542 0.005 1 911 147 153 ASN C C 172.501 0.002 1 912 147 153 ASN CA C 53.189 0.000 1 913 147 153 ASN CB C 41.011 0.000 1 914 147 153 ASN N N 124.566 0.005 1 915 148 154 SER H H 7.973 0.004 1 916 148 154 SER C C 174.290 0.000 1 917 148 154 SER CB C 64.552 0.000 1 918 148 154 SER N N 114.119 0.000 1 919 149 155 HIS H H 8.360 0.003 1 920 149 155 HIS HB2 H 3.300 0.000 2 921 149 155 HIS HB3 H 2.912 0.000 2 922 149 155 HIS HD2 H 7.063 0.000 1 923 149 155 HIS HE1 H 7.113 0.000 1 924 149 155 HIS C C 172.740 0.010 1 925 149 155 HIS CA C 57.219 0.000 1 926 149 155 HIS CB C 32.453 0.003 1 927 149 155 HIS CD2 C 128.682 0.000 1 928 149 155 HIS CE1 C 139.074 0.000 1 929 149 155 HIS N N 121.426 0.011 1 930 150 156 ASN H H 8.207 0.005 1 931 150 156 ASN N N 117.250 0.000 1 932 151 157 VAL HG1 H 0.066 0.000 2 933 151 157 VAL HG2 H 0.321 0.016 2 934 151 157 VAL CA C 61.664 0.000 1 935 151 157 VAL CB C 33.701 0.000 1 936 151 157 VAL CG1 C 18.960 0.000 2 937 151 157 VAL CG2 C 20.231 0.001 2 938 152 158 TYR H H 8.042 0.044 1 939 152 158 TYR HD1 H 6.959 0.000 1 940 152 158 TYR HD2 H 6.959 0.000 1 941 152 158 TYR HE1 H 6.600 0.000 1 942 152 158 TYR HE2 H 6.600 0.000 1 943 152 158 TYR C C 175.713 0.002 1 944 152 158 TYR CA C 58.893 0.000 1 945 152 158 TYR CB C 38.742 0.000 1 946 152 158 TYR CD1 C 133.228 0.000 1 947 152 158 TYR CD2 C 133.228 0.000 1 948 152 158 TYR CE1 C 117.944 0.000 1 949 152 158 TYR CE2 C 117.944 0.000 1 950 152 158 TYR N N 127.312 0.205 1 951 153 159 ILE H H 9.036 0.003 1 952 153 159 ILE HG2 H 0.699 0.008 1 953 153 159 ILE HD1 H 0.836 0.000 1 954 153 159 ILE C C 174.045 0.001 1 955 153 159 ILE CA C 59.911 0.028 1 956 153 159 ILE CB C 39.315 0.000 1 957 153 159 ILE CG1 C 26.957 0.000 1 958 153 159 ILE CG2 C 18.265 0.045 1 959 153 159 ILE CD1 C 12.888 0.000 1 960 153 159 ILE N N 129.529 0.011 1 961 154 160 THR H H 8.313 0.052 1 962 154 160 THR HG2 H 1.083 0.018 1 963 154 160 THR C C 172.542 0.004 1 964 154 160 THR CA C 59.037 0.000 1 965 154 160 THR CB C 71.997 0.057 1 966 154 160 THR CG2 C 20.615 0.115 1 967 154 160 THR N N 117.313 0.277 1 968 155 161 ALA H H 9.005 0.044 1 969 155 161 ALA HB H 1.588 0.000 1 970 155 161 ALA C C 176.814 0.004 1 971 155 161 ALA CA C 52.662 0.000 1 972 155 161 ALA CB C 20.128 0.000 1 973 155 161 ALA N N 125.183 0.202 1 974 156 162 ASP H H 8.877 0.003 1 975 156 162 ASP C C 176.488 0.025 1 976 156 162 ASP N N 122.486 0.032 1 977 157 163 LYS H H 8.348 0.003 1 978 157 163 LYS C C 175.058 0.002 1 979 157 163 LYS CA C 59.716 0.000 1 980 157 163 LYS CB C 34.669 0.000 1 981 157 163 LYS N N 115.246 0.015 1 982 158 164 GLN C C 177.195 0.000 1 983 158 164 GLN CA C 58.439 0.022 1 984 158 164 GLN CB C 28.590 0.050 1 985 158 164 GLN CG C 34.500 0.000 1 986 159 165 LYS H H 7.280 0.003 1 987 159 165 LYS C C 175.540 0.007 1 988 159 165 LYS CA C 54.978 0.016 1 989 159 165 LYS CB C 32.782 0.015 1 990 159 165 LYS CG C 24.862 0.000 1 991 159 165 LYS CD C 28.636 0.000 1 992 159 165 LYS CE C 42.378 0.000 1 993 159 165 LYS N N 116.148 0.023 1 994 160 166 ASN H H 7.920 0.003 1 995 160 166 ASN C C 172.245 0.001 1 996 160 166 ASN CA C 54.153 0.000 1 997 160 166 ASN CB C 38.245 0.000 1 998 160 166 ASN N N 118.193 0.051 1 999 161 167 GLY H H 7.308 0.003 1 1000 161 167 GLY C C 173.124 0.002 1 1001 161 167 GLY CA C 44.982 0.000 1 1002 161 167 GLY N N 99.336 0.008 1 1003 162 168 ILE H H 7.711 0.004 1 1004 162 168 ILE HG2 H 0.180 0.008 1 1005 162 168 ILE HD1 H 0.724 0.000 1 1006 162 168 ILE C C 174.585 0.008 1 1007 162 168 ILE CA C 58.160 0.020 1 1008 162 168 ILE CB C 42.773 0.044 1 1009 162 168 ILE CG1 C 26.676 0.000 1 1010 162 168 ILE CG2 C 19.309 0.040 1 1011 162 168 ILE CD1 C 11.597 0.000 1 1012 162 168 ILE N N 111.094 0.011 1 1013 163 169 LYS H H 9.104 0.057 1 1014 163 169 LYS C C 174.712 0.014 1 1015 163 169 LYS CA C 54.905 0.019 1 1016 163 169 LYS CB C 36.906 0.016 1 1017 163 169 LYS CG C 24.851 0.000 1 1018 163 169 LYS CD C 29.754 0.000 1 1019 163 169 LYS CE C 42.470 0.000 1 1020 163 169 LYS N N 120.607 0.319 1 1021 164 170 SER H H 8.548 0.002 1 1022 164 170 SER C C 173.413 0.006 1 1023 164 170 SER CA C 57.910 0.000 1 1024 164 170 SER CB C 66.044 0.000 1 1025 164 170 SER N N 112.678 0.025 1 1026 165 171 ASN H H 8.379 0.004 1 1027 165 171 ASN C C 173.941 0.005 1 1028 165 171 ASN CA C 52.678 0.000 1 1029 165 171 ASN CB C 42.351 0.000 1 1030 165 171 ASN N N 124.303 0.004 1 1031 166 172 PHE H H 8.523 0.003 1 1032 166 172 PHE C C 172.622 0.004 1 1033 166 172 PHE CA C 56.421 0.000 1 1034 166 172 PHE CB C 40.502 0.000 1 1035 166 172 PHE N N 118.148 0.005 1 1036 168 174 ILE HG2 H -0.107 0.009 1 1037 168 174 ILE HD1 H -0.260 0.000 1 1038 168 174 ILE C C 174.992 0.000 1 1039 168 174 ILE CA C 55.585 0.000 1 1040 168 174 ILE CB C 37.053 0.000 1 1041 168 174 ILE CG1 C 24.212 0.037 1 1042 168 174 ILE CG2 C 16.193 0.007 1 1043 168 174 ILE CD1 C 6.273 0.000 1 1044 169 175 ARG H H 9.615 0.055 1 1045 169 175 ARG C C 175.861 0.007 1 1046 169 175 ARG CA C 54.724 0.025 1 1047 169 175 ARG CB C 31.187 0.023 1 1048 169 175 ARG CG C 27.611 0.000 1 1049 169 175 ARG CD C 43.381 0.000 1 1050 169 175 ARG N N 126.830 0.282 1 1051 170 176 HIS H H 8.965 0.005 1 1052 170 176 HIS HB2 H 3.416 0.000 2 1053 170 176 HIS HB3 H 2.939 0.000 2 1054 170 176 HIS HD2 H 6.969 0.000 1 1055 170 176 HIS HE1 H 7.804 0.027 1 1056 170 176 HIS C C 174.276 0.003 1 1057 170 176 HIS CA C 54.338 0.000 1 1058 170 176 HIS CB C 30.216 0.038 1 1059 170 176 HIS CD2 C 120.252 0.000 1 1060 170 176 HIS CE1 C 139.216 0.490 1 1061 170 176 HIS N N 124.877 0.056 1 1062 171 177 ASN H H 9.323 0.004 1 1063 171 177 ASN C C 175.520 0.008 1 1064 171 177 ASN CA C 55.059 0.000 1 1065 171 177 ASN CB C 37.697 0.000 1 1066 171 177 ASN N N 126.122 0.007 1 1067 172 178 VAL H H 8.848 0.003 1 1068 172 178 VAL HG1 H 0.799 0.013 2 1069 172 178 VAL HG2 H 0.981 0.000 2 1070 172 178 VAL C C 177.152 0.000 1 1071 172 178 VAL CA C 61.727 0.021 1 1072 172 178 VAL CB C 32.045 0.035 1 1073 172 178 VAL CG1 C 23.714 0.048 2 1074 172 178 VAL CG2 C 23.707 0.000 2 1075 172 178 VAL N N 127.905 0.009 1 1076 173 179 GLU H H 8.788 0.065 1 1077 173 179 GLU C C 175.596 0.003 1 1078 173 179 GLU CA C 59.277 0.031 1 1079 173 179 GLU CB C 29.580 0.000 1 1080 173 179 GLU CG C 35.699 0.000 1 1081 173 179 GLU N N 125.297 0.309 1 1082 174 180 ASP H H 7.323 0.003 1 1083 174 180 ASP C C 177.178 0.009 1 1084 174 180 ASP CA C 53.447 0.000 1 1085 174 180 ASP CB C 40.283 0.000 1 1086 174 180 ASP N N 117.426 0.017 1 1087 175 181 GLY H H 8.337 0.003 1 1088 175 181 GLY C C 174.539 0.009 1 1089 175 181 GLY CA C 45.277 0.000 1 1090 175 181 GLY N N 108.914 0.006 1 1091 176 182 SER H H 8.143 0.004 1 1092 176 182 SER C C 172.622 0.009 1 1093 176 182 SER CA C 58.307 0.000 1 1094 176 182 SER CB C 64.647 0.000 1 1095 176 182 SER N N 117.394 0.044 1 1096 177 183 VAL H H 8.255 0.003 1 1097 177 183 VAL HG1 H 0.789 0.009 2 1098 177 183 VAL HG2 H 0.834 0.000 2 1099 177 183 VAL C C 174.910 0.009 1 1100 177 183 VAL CA C 61.310 0.002 1 1101 177 183 VAL CB C 35.342 0.000 1 1102 177 183 VAL CG1 C 21.262 0.110 2 1103 177 183 VAL CG2 C 21.533 0.000 2 1104 177 183 VAL N N 116.541 0.003 1 1105 178 184 GLN H H 9.396 0.067 1 1106 178 184 GLN C C 174.478 0.012 1 1107 178 184 GLN CA C 53.100 0.036 1 1108 178 184 GLN CB C 31.027 0.020 1 1109 178 184 GLN CG C 35.121 0.000 1 1110 178 184 GLN N N 128.514 0.312 1 1111 179 185 LEU H H 9.070 0.005 1 1112 179 185 LEU HD1 H 1.403 0.000 2 1113 179 185 LEU HD2 H 0.886 0.004 2 1114 179 185 LEU C C 178.090 0.005 1 1115 179 185 LEU CA C 54.888 0.011 1 1116 179 185 LEU CB C 43.863 0.028 1 1117 179 185 LEU CG C 27.772 0.000 1 1118 179 185 LEU CD2 C 24.743 0.047 1 1119 179 185 LEU N N 131.075 0.026 1 1120 180 186 ALA H H 9.140 0.060 1 1121 180 186 ALA HB H 0.830 0.010 1 1122 180 186 ALA C C 177.331 0.010 1 1123 180 186 ALA CA C 50.774 0.000 1 1124 180 186 ALA CB C 21.369 0.006 1 1125 180 186 ALA N N 126.478 0.303 1 1126 181 187 ASP H H 8.861 0.066 1 1127 181 187 ASP C C 174.833 0.018 1 1128 181 187 ASP CA C 55.793 0.000 1 1129 181 187 ASP CB C 42.111 0.000 1 1130 181 187 ASP N N 131.842 0.296 1 1131 182 188 HIS H H 9.352 0.003 1 1132 182 188 HIS HD1 H 6.878 0.000 1 1133 182 188 HIS HD2 H 6.278 0.000 1 1134 182 188 HIS HE1 H 7.397 0.000 1 1135 182 188 HIS C C 173.546 0.019 1 1136 182 188 HIS CA C 55.771 0.000 1 1137 182 188 HIS CB C 29.536 0.000 1 1138 182 188 HIS CG C 129.100 0.026 1 1139 182 188 HIS CE1 C 138.655 0.000 1 1140 182 188 HIS N N 123.958 0.008 1 1141 183 189 TYR H H 8.734 0.005 1 1142 183 189 TYR HD1 H 7.130 0.000 1 1143 183 189 TYR HD2 H 7.130 0.000 1 1144 183 189 TYR HE1 H 6.741 0.000 1 1145 183 189 TYR HE2 H 6.741 0.000 1 1146 183 189 TYR C C 174.682 0.006 1 1147 183 189 TYR CA C 57.475 0.000 1 1148 183 189 TYR CB C 39.699 0.000 1 1149 183 189 TYR CD1 C 133.486 0.000 1 1150 183 189 TYR CD2 C 133.486 0.000 1 1151 183 189 TYR CE1 C 118.215 0.000 1 1152 183 189 TYR CE2 C 118.215 0.000 1 1153 183 189 TYR N N 123.492 0.025 1 1154 184 190 GLN H H 9.076 0.003 1 1155 184 190 GLN C C 173.478 0.004 1 1156 184 190 GLN CA C 53.579 0.034 1 1157 184 190 GLN CB C 33.785 0.000 1 1158 184 190 GLN CG C 32.265 0.000 1 1159 184 190 GLN N N 126.808 0.005 1 1160 185 191 GLN H H 9.126 0.005 1 1161 185 191 GLN C C 174.712 0.002 1 1162 185 191 GLN CA C 55.067 0.008 1 1163 185 191 GLN CB C 33.207 0.000 1 1164 185 191 GLN CG C 34.096 0.000 1 1165 185 191 GLN N N 123.876 0.020 1 1166 186 192 ASN H H 8.808 0.003 1 1167 186 192 ASN C C 173.907 0.009 1 1168 186 192 ASN CA C 52.426 0.000 1 1169 186 192 ASN CB C 41.483 0.000 1 1170 186 192 ASN N N 120.271 0.027 1 1171 187 193 THR H H 8.586 0.004 1 1172 187 193 THR C C 171.488 0.000 1 1173 187 193 THR CA C 58.640 0.000 1 1174 187 193 THR CB C 71.257 0.000 1 1175 187 193 THR CG2 C 22.610 0.000 1 1176 187 193 THR N N 113.768 0.005 1 1177 188 194 PRO C C 176.853 0.000 1 1178 188 194 PRO CA C 63.674 0.038 1 1179 188 194 PRO CB C 32.436 0.003 1 1180 189 195 ILE H H 8.802 0.003 1 1181 189 195 ILE HG2 H 0.864 0.000 1 1182 189 195 ILE HD1 H 0.929 0.000 1 1183 189 195 ILE C C 177.523 0.014 1 1184 189 195 ILE CA C 63.915 0.000 1 1185 189 195 ILE CB C 38.806 0.000 1 1186 189 195 ILE CG2 C 17.198 0.000 1 1187 189 195 ILE CD1 C 13.729 0.000 1 1188 189 195 ILE N N 124.065 0.046 1 1189 190 196 GLY H H 9.288 0.060 1 1190 190 196 GLY C C 173.599 0.000 1 1191 190 196 GLY CA C 44.167 0.000 1 1192 190 196 GLY N N 110.079 0.280 1 1193 191 197 ASP H H 8.366 0.004 1 1194 191 197 ASP C C 177.223 0.009 1 1195 191 197 ASP CA C 53.778 0.000 1 1196 191 197 ASP CB C 41.726 0.041 1 1197 191 197 ASP N N 117.165 0.005 1 1198 192 198 GLY H H 8.429 0.016 1 1199 192 198 GLY C C 171.605 0.000 1 1200 192 198 GLY CA C 44.606 0.000 1 1201 192 198 GLY N N 109.719 0.032 1 1202 193 199 PRO C C 176.833 0.000 1 1203 193 199 PRO CA C 63.205 0.000 1 1204 193 199 PRO CB C 31.909 0.000 1 1205 194 200 VAL H H 8.061 0.003 1 1206 194 200 VAL HG1 H 0.797 0.000 2 1207 194 200 VAL HG2 H 0.867 0.000 2 1208 194 200 VAL C C 175.295 0.005 1 1209 194 200 VAL CA C 59.573 0.019 1 1210 194 200 VAL CB C 35.207 0.003 1 1211 194 200 VAL CG1 C 21.611 0.000 2 1212 194 200 VAL CG2 C 18.540 0.000 2 1213 194 200 VAL N N 116.204 0.002 1 1214 195 201 LEU H H 8.058 0.047 1 1215 195 201 LEU HD1 H 0.752 0.024 2 1216 195 201 LEU HD2 H 0.619 0.012 2 1217 195 201 LEU C C 174.809 0.009 1 1218 195 201 LEU CA C 54.061 0.000 1 1219 195 201 LEU CB C 41.208 0.000 1 1220 195 201 LEU CD1 C 22.930 0.099 2 1221 195 201 LEU CD2 C 24.539 0.028 2 1222 195 201 LEU N N 122.669 0.232 1 1223 196 202 LEU H H 7.999 0.075 1 1224 196 202 LEU C C 176.054 0.000 1 1225 196 202 LEU CA C 55.528 0.000 1 1226 196 202 LEU CB C 42.326 0.000 1 1227 196 202 LEU N N 121.813 0.341 1 1228 197 203 PRO C C 178.197 0.000 1 1229 197 203 PRO CA C 62.647 0.000 1 1230 197 203 PRO CB C 33.509 0.000 1 1231 198 204 ASP H H 9.351 0.004 1 1232 198 204 ASP C C 175.726 0.011 1 1233 198 204 ASP CA C 54.007 0.000 1 1234 198 204 ASP CB C 41.385 0.000 1 1235 198 204 ASP N N 120.777 0.007 1 1236 199 205 ASN H H 8.914 0.004 1 1237 199 205 ASN C C 175.268 0.004 1 1238 199 205 ASN CA C 54.133 0.000 1 1239 199 205 ASN CB C 37.459 0.000 1 1240 199 205 ASN N N 121.116 0.008 1 1241 200 206 HIS H H 8.368 0.004 1 1242 200 206 HIS HB2 H 3.425 0.000 2 1243 200 206 HIS HB3 H 3.144 0.000 2 1244 200 206 HIS HE1 H 7.800 0.000 1 1245 200 206 HIS C C 170.922 0.011 1 1246 200 206 HIS CA C 56.081 0.000 1 1247 200 206 HIS CB C 28.496 0.015 1 1248 200 206 HIS CE1 C 138.174 0.000 1 1249 200 206 HIS N N 117.421 0.010 1 1250 201 207 TYR H H 8.504 0.005 1 1251 201 207 TYR HD1 H 6.752 0.000 1 1252 201 207 TYR HD2 H 6.752 0.000 1 1253 201 207 TYR HE1 H 6.666 0.000 1 1254 201 207 TYR HE2 H 6.666 0.000 1 1255 201 207 TYR C C 173.523 0.002 1 1256 201 207 TYR CA C 55.785 0.000 1 1257 201 207 TYR CB C 42.110 0.000 1 1258 201 207 TYR CD1 C 133.228 0.000 1 1259 201 207 TYR CD2 C 133.228 0.000 1 1260 201 207 TYR CE1 C 118.187 0.000 1 1261 201 207 TYR CE2 C 118.187 0.000 1 1262 201 207 TYR N N 114.846 0.009 1 1263 202 208 LEU H H 8.838 0.004 1 1264 202 208 LEU HD1 H 0.721 0.031 2 1265 202 208 LEU HD2 H 0.940 0.007 2 1266 202 208 LEU C C 176.299 0.002 1 1267 202 208 LEU CA C 52.570 0.070 1 1268 202 208 LEU CB C 43.176 0.063 1 1269 202 208 LEU CD1 C 21.802 0.051 2 1270 202 208 LEU CD2 C 26.017 0.254 2 1271 202 208 LEU N N 117.264 0.013 1 1272 203 209 SER H H 9.194 0.049 1 1273 203 209 SER C C 175.101 0.000 1 1274 203 209 SER CA C 56.854 0.000 1 1275 203 209 SER CB C 64.528 0.000 1 1276 203 209 SER N N 119.028 0.214 1 1277 204 210 THR H H 9.143 0.004 1 1278 204 210 THR HG2 H 0.437 0.016 1 1279 204 210 THR C C 174.721 0.002 1 1280 204 210 THR CA C 60.042 0.000 1 1281 204 210 THR CB C 70.383 0.000 1 1282 204 210 THR CG2 C 22.062 0.025 1 1283 204 210 THR N N 118.689 0.010 1 1284 205 211 GLN H H 8.561 0.055 1 1285 205 211 GLN C C 175.164 0.000 1 1286 205 211 GLN CA C 56.919 0.035 1 1287 205 211 GLN CB C 32.922 0.000 1 1288 205 211 GLN CG C 34.444 0.000 1 1289 205 211 GLN N N 120.491 0.303 1 1290 206 212 SER H H 8.759 0.009 1 1291 206 212 SER C C 172.503 0.000 1 1292 206 212 SER CA C 58.560 0.000 1 1293 206 212 SER CB C 67.269 0.000 1 1294 206 212 SER N N 118.776 0.044 1 1295 207 213 LYS H H 9.376 0.003 1 1296 207 213 LYS C C 175.218 0.008 1 1297 207 213 LYS CA C 55.144 0.046 1 1298 207 213 LYS CB C 35.598 0.002 1 1299 207 213 LYS CG C 24.716 0.000 1 1300 207 213 LYS CD C 29.354 0.000 1 1301 207 213 LYS CE C 42.472 0.000 1 1302 207 213 LYS N N 123.225 0.002 1 1303 208 214 LEU H H 9.077 0.011 1 1304 208 214 LEU HD1 H 0.917 0.013 2 1305 208 214 LEU HD2 H 0.510 0.021 2 1306 208 214 LEU C C 176.976 0.002 1 1307 208 214 LEU CA C 53.606 0.010 1 1308 208 214 LEU CB C 42.160 0.029 1 1309 208 214 LEU CD1 C 24.980 0.092 2 1310 208 214 LEU CD2 C 24.355 0.000 2 1311 208 214 LEU N N 127.788 0.064 1 1312 209 215 SER H H 9.495 0.061 1 1313 209 215 SER C C 174.981 0.000 1 1314 209 215 SER CA C 57.595 0.000 1 1315 209 215 SER CB C 65.551 0.000 1 1316 209 215 SER N N 115.809 0.302 1 1317 212 218 PRO C C 176.970 0.000 1 1318 212 218 PRO CA C 64.304 0.000 1 1319 212 218 PRO CB C 32.472 0.000 1 1320 213 219 ASN H H 8.279 0.004 1 1321 213 219 ASN C C 174.367 0.005 1 1322 213 219 ASN CA C 53.074 0.000 1 1323 213 219 ASN CB C 39.460 0.000 1 1324 213 219 ASN N N 114.465 0.005 1 1325 214 220 GLU H H 7.551 0.004 1 1326 214 220 GLU C C 174.814 0.005 1 1327 214 220 GLU CA C 55.048 0.000 1 1328 214 220 GLU CB C 31.004 0.000 1 1329 214 220 GLU N N 122.360 0.006 1 1330 215 221 LYS CA C 56.597 0.000 1 1331 215 221 LYS CB C 33.144 0.000 1 1332 215 221 LYS CG C 24.949 0.000 1 1333 215 221 LYS CD C 28.316 0.000 1 1334 216 222 ARG H H 9.081 0.006 1 1335 216 222 ARG C C 175.795 0.008 1 1336 216 222 ARG CA C 56.503 0.000 1 1337 216 222 ARG CB C 31.100 0.000 1 1338 216 222 ARG N N 120.559 0.041 1 1339 217 223 ASP H H 9.311 0.004 1 1340 217 223 ASP HA H 4.943 0.000 1 1341 217 223 ASP HB2 H 3.237 0.000 2 1342 217 223 ASP HB3 H 2.943 0.000 2 1343 217 223 ASP C C 176.963 0.005 1 1344 217 223 ASP CA C 55.719 0.000 1 1345 217 223 ASP CB C 41.525 0.000 1 1346 217 223 ASP N N 125.289 0.011 1 1347 218 224 HIS H H 8.416 0.082 1 1348 218 224 HIS HB2 H 3.335 0.000 2 1349 218 224 HIS HB3 H 2.732 0.000 2 1350 218 224 HIS HD2 H 6.400 0.000 1 1351 218 224 HIS HE1 H 8.025 0.000 1 1352 218 224 HIS C C 169.550 0.010 1 1353 218 224 HIS CA C 56.704 0.000 1 1354 218 224 HIS CB C 33.085 0.025 1 1355 218 224 HIS CD2 C 125.952 0.000 1 1356 218 224 HIS CE1 C 140.052 0.000 1 1357 218 224 HIS N N 124.731 0.328 1 1358 219 225 MET H H 7.887 0.003 1 1359 219 225 MET C C 173.964 0.009 1 1360 219 225 MET CA C 54.815 0.000 1 1361 219 225 MET CB C 37.355 0.000 1 1362 219 225 MET N N 116.395 0.010 1 1363 220 226 VAL H H 7.704 0.003 1 1364 220 226 VAL HG1 H 0.834 0.010 2 1365 220 226 VAL HG2 H 0.971 0.000 2 1366 220 226 VAL C C 173.270 0.004 1 1367 220 226 VAL CA C 62.379 0.064 1 1368 220 226 VAL CB C 31.492 0.015 1 1369 220 226 VAL CG1 C 20.872 0.000 2 1370 220 226 VAL CG2 C 21.458 0.000 2 1371 220 226 VAL N N 127.330 0.007 1 1372 221 227 LEU H H 9.313 0.066 1 1373 221 227 LEU HD1 H 1.222 0.000 2 1374 221 227 LEU HD2 H 0.844 0.000 2 1375 221 227 LEU C C 173.192 0.000 1 1376 221 227 LEU CA C 53.454 0.074 1 1377 221 227 LEU CB C 48.233 0.021 1 1378 221 227 LEU CD1 C 29.292 0.000 1 1379 221 227 LEU N N 129.569 0.312 1 1380 222 228 LEU H H 8.434 0.062 1 1381 222 228 LEU HD1 H 0.973 0.037 1 1382 222 228 LEU C C 175.112 0.011 1 1383 222 228 LEU CA C 53.878 0.005 1 1384 222 228 LEU CB C 44.540 0.043 1 1385 222 228 LEU CG C 27.672 0.000 1 1386 222 228 LEU CD1 C 25.857 0.057 1 1387 222 228 LEU N N 129.386 0.309 1 1388 223 229 GLU H H 8.742 0.043 1 1389 223 229 GLU C C 172.729 0.005 1 1390 223 229 GLU CA C 54.229 0.009 1 1391 223 229 GLU CB C 34.092 0.000 1 1392 223 229 GLU CG C 33.765 0.000 1 1393 223 229 GLU N N 126.205 0.227 1 1394 224 230 PHE H H 9.219 0.005 1 1395 224 230 PHE C C 175.700 0.014 1 1396 224 230 PHE CA C 54.881 0.813 1 1397 224 230 PHE CB C 43.868 1.739 1 1398 224 230 PHE N N 124.523 0.032 1 1399 225 231 VAL H H 9.043 0.005 1 1400 225 231 VAL HG1 H 0.606 0.005 2 1401 225 231 VAL HG2 H 0.501 0.010 2 1402 225 231 VAL C C 175.102 0.002 1 1403 225 231 VAL CA C 61.340 0.007 1 1404 225 231 VAL CB C 35.104 0.000 1 1405 225 231 VAL CG1 C 22.788 0.018 2 1406 225 231 VAL CG2 C 21.120 0.056 2 1407 225 231 VAL N N 122.396 0.007 1 1408 226 232 THR H H 8.299 0.061 1 1409 226 232 THR HG2 H 1.201 0.012 1 1410 226 232 THR C C 172.394 0.008 1 1411 226 232 THR CA C 60.068 0.039 1 1412 226 232 THR CB C 71.839 0.000 1 1413 226 232 THR CG2 C 20.833 0.114 1 1414 226 232 THR N N 120.768 0.291 1 1415 227 233 ALA H H 8.407 0.055 1 1416 227 233 ALA HB H 0.390 0.010 1 1417 227 233 ALA C C 175.706 0.004 1 1418 227 233 ALA CA C 51.472 0.000 1 1419 227 233 ALA CB C 19.303 0.022 1 1420 227 233 ALA N N 128.720 0.260 1 1421 228 234 ALA H H 8.739 0.058 1 1422 228 234 ALA HB H 1.038 0.019 1 1423 228 234 ALA C C 176.117 0.001 1 1424 228 234 ALA CA C 51.735 0.000 1 1425 228 234 ALA CB C 21.856 0.010 1 1426 228 234 ALA N N 122.712 0.282 1 1427 229 235 GLY H H 8.022 0.071 1 1428 229 235 GLY C C 173.659 0.000 1 1429 229 235 GLY CA C 45.210 0.000 1 1430 229 235 GLY N N 104.612 0.327 1 1431 230 236 ILE H H 7.741 0.010 1 1432 230 236 ILE HG2 H 0.954 0.006 1 1433 230 236 ILE C C 176.253 0.000 1 1434 230 236 ILE CA C 60.841 0.000 1 1435 230 236 ILE CB C 39.371 0.000 1 1436 230 236 ILE CG2 C 17.517 0.029 1 1437 230 236 ILE N N 118.851 0.004 1 1438 232 238 HIS HD2 H 6.620 0.000 1 1439 232 238 HIS CD2 C 128.713 0.000 1 1440 238 244 TYR HE1 H 6.910 0.000 1 1441 238 244 TYR HE2 H 6.910 0.000 1 1442 238 244 TYR CE1 C 118.719 0.000 1 1443 238 244 TYR CE2 C 118.719 0.000 1 stop_ save_