data_16916 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H,13C, and 15N assignments of Streptococcus pneumoniae mevalonate diphosphate decarboxylase (spMDD) in complex with mevalonate 5-diphosphate (DPM) and AMPPCP ; _BMRB_accession_number 16916 _BMRB_flat_file_name bmr16916.str _Entry_type original _Submission_date 2010-05-08 _Accession_date 2010-05-08 _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 Reuther Guido . . 2 Harris Richard . . 3 Girvin Mark E. . 4 Leyh Thomas S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 280 "13C chemical shifts" 855 "15N chemical shifts" 280 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-09-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16919 'apo-form of spMDD' stop_ _Original_release_date 2010-05-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone (1)H, (13)C, (15)N NMR assignments of the unliganded and substrate ternary complex forms of mevalonate diphosphate decarboxylase from Streptococcus pneumoniae. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20737255 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reuther Guido . . 2 Harris Richard . . 3 Girvin Mark . . 4 Leyh Thomas S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 14 _Year 2011 _Details . loop_ _Keyword NMR 'mevalonate diphosphate decarboxylase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'spMDD complex with ligands' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label spMDD $mevalonate_diphosphate_decarboxylase 'mevalonate 5-diphosphate' $m-5-dip "adenosine 5'-[beta,gamma-methylene]triphosphate" $entity_ACP 'magnesium ion' $MG stop_ _System_molecular_weight 34990 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mevalonate_diphosphate_decarboxylase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mevalonate_diphosphate_decarboxylase _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 317 _Mol_residue_sequence ; MDREPVTVRSYANIAIIKYW GKKKEKEMVPATSSISLTLE NMYTETTLSPLPANVTADEF YINGQLQNEVEHAKMSKIID RYRPAGEGFVRIDTQNNMPT AAGLSSSSSGLSALVKACNA YFKLGLDRSQLAQEAKFASG SSSRSFYGPLGAWDKDSGEI YPVETDLKLAMINLVLEDKK KPISSRDGMKLCVETSTTFD DWVRQSEKDYQDMLIYLKEN DFAKIGELTEKNALAMHATT KTASPAFSYLTDASYEAMDF VRQLREKGEACYFTMDAGPN VKVFCQEKDLEHLSEIFGQR YRLIVSKTKDLSQDDCC ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ARG 4 GLU 5 PRO 6 VAL 7 THR 8 VAL 9 ARG 10 SER 11 TYR 12 ALA 13 ASN 14 ILE 15 ALA 16 ILE 17 ILE 18 LYS 19 TYR 20 TRP 21 GLY 22 LYS 23 LYS 24 LYS 25 GLU 26 LYS 27 GLU 28 MET 29 VAL 30 PRO 31 ALA 32 THR 33 SER 34 SER 35 ILE 36 SER 37 LEU 38 THR 39 LEU 40 GLU 41 ASN 42 MET 43 TYR 44 THR 45 GLU 46 THR 47 THR 48 LEU 49 SER 50 PRO 51 LEU 52 PRO 53 ALA 54 ASN 55 VAL 56 THR 57 ALA 58 ASP 59 GLU 60 PHE 61 TYR 62 ILE 63 ASN 64 GLY 65 GLN 66 LEU 67 GLN 68 ASN 69 GLU 70 VAL 71 GLU 72 HIS 73 ALA 74 LYS 75 MET 76 SER 77 LYS 78 ILE 79 ILE 80 ASP 81 ARG 82 TYR 83 ARG 84 PRO 85 ALA 86 GLY 87 GLU 88 GLY 89 PHE 90 VAL 91 ARG 92 ILE 93 ASP 94 THR 95 GLN 96 ASN 97 ASN 98 MET 99 PRO 100 THR 101 ALA 102 ALA 103 GLY 104 LEU 105 SER 106 SER 107 SER 108 SER 109 SER 110 GLY 111 LEU 112 SER 113 ALA 114 LEU 115 VAL 116 LYS 117 ALA 118 CYS 119 ASN 120 ALA 121 TYR 122 PHE 123 LYS 124 LEU 125 GLY 126 LEU 127 ASP 128 ARG 129 SER 130 GLN 131 LEU 132 ALA 133 GLN 134 GLU 135 ALA 136 LYS 137 PHE 138 ALA 139 SER 140 GLY 141 SER 142 SER 143 SER 144 ARG 145 SER 146 PHE 147 TYR 148 GLY 149 PRO 150 LEU 151 GLY 152 ALA 153 TRP 154 ASP 155 LYS 156 ASP 157 SER 158 GLY 159 GLU 160 ILE 161 TYR 162 PRO 163 VAL 164 GLU 165 THR 166 ASP 167 LEU 168 LYS 169 LEU 170 ALA 171 MET 172 ILE 173 ASN 174 LEU 175 VAL 176 LEU 177 GLU 178 ASP 179 LYS 180 LYS 181 LYS 182 PRO 183 ILE 184 SER 185 SER 186 ARG 187 ASP 188 GLY 189 MET 190 LYS 191 LEU 192 CYS 193 VAL 194 GLU 195 THR 196 SER 197 THR 198 THR 199 PHE 200 ASP 201 ASP 202 TRP 203 VAL 204 ARG 205 GLN 206 SER 207 GLU 208 LYS 209 ASP 210 TYR 211 GLN 212 ASP 213 MET 214 LEU 215 ILE 216 TYR 217 LEU 218 LYS 219 GLU 220 ASN 221 ASP 222 PHE 223 ALA 224 LYS 225 ILE 226 GLY 227 GLU 228 LEU 229 THR 230 GLU 231 LYS 232 ASN 233 ALA 234 LEU 235 ALA 236 MET 237 HIS 238 ALA 239 THR 240 THR 241 LYS 242 THR 243 ALA 244 SER 245 PRO 246 ALA 247 PHE 248 SER 249 TYR 250 LEU 251 THR 252 ASP 253 ALA 254 SER 255 TYR 256 GLU 257 ALA 258 MET 259 ASP 260 PHE 261 VAL 262 ARG 263 GLN 264 LEU 265 ARG 266 GLU 267 LYS 268 GLY 269 GLU 270 ALA 271 CYS 272 TYR 273 PHE 274 THR 275 MET 276 ASP 277 ALA 278 GLY 279 PRO 280 ASN 281 VAL 282 LYS 283 VAL 284 PHE 285 CYS 286 GLN 287 GLU 288 LYS 289 ASP 290 LEU 291 GLU 292 HIS 293 LEU 294 SER 295 GLU 296 ILE 297 PHE 298 GLY 299 GLN 300 ARG 301 TYR 302 ARG 303 LEU 304 ILE 305 VAL 306 SER 307 LYS 308 THR 309 LYS 310 ASP 311 LEU 312 SER 313 GLN 314 ASP 315 ASP 316 CYS 317 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_m-5-dip _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "m-5-dip (mevalonate 5-diphosphate)" _BMRB_code . _PDB_code . _Molecular_mass . _Mol_charge 3- _Mol_paramagnetic no _Mol_aromatic no _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ACP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER' _BMRB_code ACP _PDB_code ACP _Molecular_mass 505.208 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? C3B C3B C . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? H3B1 H3B1 H . 0 . ? H3B2 H3B2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG C3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB C3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING C3B H3B1 ? ? SING C3B H3B2 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:08:25 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mevalonate_diphosphate_decarboxylase 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $mevalonate_diphosphate_decarboxylase 'purified from the natural source' . Escherichia coli . . 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 $mevalonate_diphosphate_decarboxylase 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' $m-5-dip 1.2 mM 'natural abundance' $entity_ACP 10 mM 'natural abundance' HEPES 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 1.6 mM 'natural abundance' $MG 11 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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' 268.4 . mM pH 7.5 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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_spMDD_ternary_complex _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name spMDD _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 MET H H 8.386 0.005 1 2 1 1 MET C C 175.813 0.034 1 3 1 1 MET CA C 54.895 0.033 1 4 1 1 MET CB C 32.206 0.053 1 5 1 1 MET N N 121.582 0.044 1 6 2 2 ASP H H 8.261 0.005 1 7 2 2 ASP C C 176.143 0.035 1 8 2 2 ASP CA C 54.092 0.006 1 9 2 2 ASP CB C 40.788 0.036 1 10 2 2 ASP N N 122.201 0.047 1 11 3 3 ARG H H 8.070 0.005 1 12 3 3 ARG C C 175.499 0.007 1 13 3 3 ARG CA C 55.131 0.017 1 14 3 3 ARG CB C 30.032 0.056 1 15 3 3 ARG N N 121.551 0.054 1 16 4 4 GLU H H 7.800 0.006 1 17 4 4 GLU C C 173.690 0.003 1 18 4 4 GLU CA C 53.430 0.016 1 19 4 4 GLU CB C 29.873 0.014 1 20 4 4 GLU N N 121.806 0.064 1 21 5 5 PRO C C 177.312 0.032 1 22 5 5 PRO CA C 62.701 0.064 1 23 5 5 PRO CB C 31.915 0.049 1 24 6 6 VAL H H 8.206 0.004 1 25 6 6 VAL C C 173.623 0.013 1 26 6 6 VAL CA C 59.291 0.031 1 27 6 6 VAL CB C 34.715 0.062 1 28 6 6 VAL N N 116.233 0.058 1 29 7 7 THR H H 8.371 0.004 1 30 7 7 THR C C 174.338 0.022 1 31 7 7 THR CA C 61.718 0.039 1 32 7 7 THR CB C 71.199 0.047 1 33 7 7 THR N N 120.315 0.037 1 34 8 8 VAL H H 8.706 0.009 1 35 8 8 VAL C C 172.922 0.018 1 36 8 8 VAL CA C 57.896 0.035 1 37 8 8 VAL CB C 34.578 0.002 1 38 8 8 VAL N N 118.556 0.041 1 39 9 9 ARG H H 8.667 0.005 1 40 9 9 ARG C C 175.299 0.030 1 41 9 9 ARG CA C 53.723 0.023 1 42 9 9 ARG CB C 33.771 0.039 1 43 9 9 ARG N N 120.239 0.046 1 44 10 10 SER H H 8.544 0.004 1 45 10 10 SER C C 172.160 0.008 1 46 10 10 SER CA C 55.374 0.015 1 47 10 10 SER CB C 64.296 0.063 1 48 10 10 SER N N 116.042 0.076 1 49 11 11 TYR H H 7.759 0.005 1 50 11 11 TYR C C 174.945 0.013 1 51 11 11 TYR CA C 58.357 0.039 1 52 11 11 TYR CB C 40.096 0.055 1 53 11 11 TYR N N 125.447 0.087 1 54 12 12 ALA H H 8.718 0.006 1 55 12 12 ALA C C 175.061 0.024 1 56 12 12 ALA CA C 50.722 0.046 1 57 12 12 ALA CB C 20.408 0.099 1 58 12 12 ALA N N 123.608 0.040 1 59 13 13 ASN H H 7.986 0.008 1 60 13 13 ASN C C 173.584 0.019 1 61 13 13 ASN CA C 52.392 0.022 1 62 13 13 ASN CB C 44.095 0.064 1 63 13 13 ASN N N 114.366 0.059 1 64 14 14 ILE H H 8.727 0.007 1 65 14 14 ILE C C 174.857 0.040 1 66 14 14 ILE CA C 58.861 0.028 1 67 14 14 ILE CB C 40.462 0.000 1 68 14 14 ILE N N 120.208 0.057 1 69 15 15 ALA H H 9.887 0.010 1 70 15 15 ALA C C 178.082 0.030 1 71 15 15 ALA CA C 51.567 0.035 1 72 15 15 ALA CB C 19.905 0.077 1 73 15 15 ALA N N 130.358 0.061 1 74 16 16 ILE H H 8.931 0.005 1 75 16 16 ILE C C 176.343 0.018 1 76 16 16 ILE CA C 62.020 0.041 1 77 16 16 ILE CB C 36.331 0.061 1 78 16 16 ILE N N 116.667 0.070 1 79 17 17 ILE H H 7.302 0.004 1 80 17 17 ILE C C 177.196 0.028 1 81 17 17 ILE CA C 57.661 0.032 1 82 17 17 ILE CB C 36.963 0.052 1 83 17 17 ILE N N 122.867 0.037 1 84 18 18 LYS H H 9.209 0.005 1 85 18 18 LYS C C 177.699 0.018 1 86 18 18 LYS CA C 55.646 0.032 1 87 18 18 LYS CB C 32.770 0.104 1 88 18 18 LYS N N 121.955 0.043 1 89 19 19 TYR H H 9.968 0.010 1 90 19 19 TYR C C 172.313 0.014 1 91 19 19 TYR CA C 54.151 0.016 1 92 19 19 TYR CB C 36.697 0.096 1 93 19 19 TYR N N 128.491 0.056 1 94 20 20 TRP H H 7.749 0.006 1 95 20 20 TRP HE1 H 9.120 0.002 1 96 20 20 TRP C C 173.704 0.014 1 97 20 20 TRP CA C 58.009 0.046 1 98 20 20 TRP CB C 31.501 0.025 1 99 20 20 TRP N N 126.304 0.058 1 100 20 20 TRP NE1 N 126.128 0.016 1 101 21 21 GLY H H 7.493 0.006 1 102 21 21 GLY C C 172.612 0.034 1 103 21 21 GLY CA C 43.784 0.047 1 104 21 21 GLY N N 118.705 0.145 1 105 22 22 LYS H H 8.539 0.005 1 106 22 22 LYS C C 175.637 0.025 1 107 22 22 LYS CA C 55.910 0.044 1 108 22 22 LYS CB C 32.486 0.065 1 109 22 22 LYS N N 124.549 0.048 1 110 23 23 LYS H H 8.683 0.006 1 111 23 23 LYS C C 177.082 0.008 1 112 23 23 LYS CA C 57.071 0.006 1 113 23 23 LYS CB C 32.801 0.076 1 114 23 23 LYS N N 126.052 0.066 1 115 30 30 PRO C C 174.665 0.018 1 116 30 30 PRO CA C 62.006 0.046 1 117 30 30 PRO CB C 31.605 0.001 1 118 31 31 ALA H H 9.412 0.005 1 119 31 31 ALA C C 177.155 0.019 1 120 31 31 ALA CA C 52.804 0.028 1 121 31 31 ALA CB C 18.036 0.089 1 122 31 31 ALA N N 119.528 0.035 1 123 32 32 THR H H 6.975 0.004 1 124 32 32 THR C C 173.687 0.010 1 125 32 32 THR CA C 58.489 0.030 1 126 32 32 THR CB C 70.152 0.050 1 127 32 32 THR N N 102.976 0.046 1 128 33 33 SER H H 8.039 0.009 1 129 33 33 SER C C 171.808 0.046 1 130 33 33 SER CA C 58.022 0.027 1 131 33 33 SER CB C 61.367 0.072 1 132 33 33 SER N N 121.614 0.047 1 133 34 34 SER H H 8.636 0.005 1 134 34 34 SER C C 173.716 0.028 1 135 34 34 SER CA C 57.266 0.026 1 136 34 34 SER CB C 65.910 0.090 1 137 34 34 SER N N 112.023 0.043 1 138 35 35 ILE H H 8.099 0.005 1 139 35 35 ILE C C 174.891 0.021 1 140 35 35 ILE CA C 60.574 0.035 1 141 35 35 ILE CB C 43.194 0.052 1 142 35 35 ILE N N 117.258 0.051 1 143 36 36 SER H H 10.233 0.006 1 144 36 36 SER C C 171.954 0.018 1 145 36 36 SER CA C 56.479 0.019 1 146 36 36 SER CB C 67.617 0.046 1 147 36 36 SER N N 123.528 0.046 1 148 37 37 LEU H H 8.568 0.005 1 149 37 37 LEU C C 176.536 0.031 1 150 37 37 LEU CA C 53.659 0.023 1 151 37 37 LEU CB C 44.039 0.046 1 152 37 37 LEU N N 119.257 0.077 1 153 38 38 THR H H 9.048 0.005 1 154 38 38 THR C C 175.041 0.032 1 155 38 38 THR CA C 62.101 0.048 1 156 38 38 THR CB C 68.128 0.092 1 157 38 38 THR N N 122.324 0.052 1 158 39 39 LEU H H 8.869 0.005 1 159 39 39 LEU C C 175.129 0.015 1 160 39 39 LEU CA C 54.387 0.022 1 161 39 39 LEU CB C 41.284 0.033 1 162 39 39 LEU N N 129.249 0.047 1 163 40 40 GLU H H 7.548 0.010 1 164 40 40 GLU C C 176.084 0.020 1 165 40 40 GLU CA C 57.982 0.048 1 166 40 40 GLU CB C 29.702 0.000 1 167 40 40 GLU N N 118.931 0.074 1 168 41 41 ASN H H 8.519 0.012 1 169 41 41 ASN C C 174.974 0.026 1 170 41 41 ASN CA C 51.982 0.045 1 171 41 41 ASN CB C 39.237 0.052 1 172 41 41 ASN N N 113.730 0.055 1 173 42 42 MET H H 6.976 0.005 1 174 42 42 MET C C 172.716 0.020 1 175 42 42 MET CA C 54.834 0.028 1 176 42 42 MET CB C 35.194 0.033 1 177 42 42 MET N N 118.643 0.043 1 178 43 43 TYR H H 7.850 0.011 1 179 43 43 TYR C C 173.253 0.035 1 180 43 43 TYR CA C 55.256 0.020 1 181 43 43 TYR CB C 39.954 0.060 1 182 43 43 TYR N N 118.404 0.086 1 183 44 44 THR H H 8.611 0.012 1 184 44 44 THR C C 172.940 0.019 1 185 44 44 THR CA C 61.847 0.039 1 186 44 44 THR CB C 73.396 0.053 1 187 44 44 THR N N 115.827 0.130 1 188 45 45 GLU H H 8.972 0.015 1 189 45 45 GLU C C 175.697 0.018 1 190 45 45 GLU CA C 54.477 0.026 1 191 45 45 GLU CB C 31.968 0.050 1 192 45 45 GLU N N 125.868 0.077 1 193 46 46 THR H H 8.930 0.014 1 194 46 46 THR C C 172.361 0.043 1 195 46 46 THR CA C 62.367 0.070 1 196 46 46 THR CB C 71.767 0.114 1 197 46 46 THR N N 124.411 0.092 1 198 47 47 THR H H 9.180 0.005 1 199 47 47 THR C C 174.225 0.027 1 200 47 47 THR CA C 60.110 0.043 1 201 47 47 THR CB C 71.371 0.070 1 202 47 47 THR N N 125.804 0.070 1 203 48 48 LEU H H 8.343 0.004 1 204 48 48 LEU C C 174.914 0.027 1 205 48 48 LEU CA C 52.729 0.016 1 206 48 48 LEU CB C 43.475 0.049 1 207 48 48 LEU N N 127.001 0.065 1 208 49 49 SER H H 8.166 0.005 1 209 49 49 SER C C 174.100 0.000 1 210 49 49 SER CA C 55.381 0.008 1 211 49 49 SER CB C 63.669 0.086 1 212 49 49 SER N N 112.805 0.045 1 213 50 50 PRO C C 178.078 0.000 1 214 50 50 PRO CA C 63.568 0.055 1 215 50 50 PRO CB C 31.581 0.021 1 216 51 51 LEU H H 7.801 0.005 1 217 51 51 LEU C C 175.199 0.000 1 218 51 51 LEU CA C 52.151 0.016 1 219 51 51 LEU CB C 42.016 0.049 1 220 51 51 LEU N N 122.639 0.072 1 221 52 52 PRO C C 176.970 0.033 1 222 52 52 PRO CA C 62.592 0.052 1 223 52 52 PRO CB C 32.071 0.005 1 224 53 53 ALA H H 8.450 0.005 1 225 53 53 ALA C C 178.098 0.027 1 226 53 53 ALA CA C 53.984 0.028 1 227 53 53 ALA CB C 18.212 0.043 1 228 53 53 ALA N N 120.711 0.039 1 229 54 54 ASN H H 8.064 0.006 1 230 54 54 ASN C C 175.830 0.029 1 231 54 54 ASN CA C 53.308 0.028 1 232 54 54 ASN CB C 37.163 0.055 1 233 54 54 ASN N N 111.985 0.043 1 234 55 55 VAL H H 7.537 0.005 1 235 55 55 VAL C C 177.023 0.028 1 236 55 55 VAL CA C 62.107 0.037 1 237 55 55 VAL CB C 31.138 0.013 1 238 55 55 VAL N N 118.130 0.073 1 239 56 56 THR H H 8.313 0.006 1 240 56 56 THR C C 172.917 0.039 1 241 56 56 THR CA C 61.026 0.044 1 242 56 56 THR CB C 68.772 0.071 1 243 56 56 THR N N 110.219 0.038 1 244 57 57 ALA H H 6.542 0.006 1 245 57 57 ALA C C 175.990 0.010 1 246 57 57 ALA CA C 51.318 0.023 1 247 57 57 ALA CB C 21.525 0.016 1 248 57 57 ALA N N 122.270 0.046 1 249 58 58 ASP H H 7.966 0.006 1 250 58 58 ASP C C 175.755 0.044 1 251 58 58 ASP CA C 55.190 0.014 1 252 58 58 ASP CB C 41.588 0.020 1 253 58 58 ASP N N 118.421 0.044 1 254 59 59 GLU H H 8.346 0.004 1 255 59 59 GLU C C 174.622 0.018 1 256 59 59 GLU CA C 54.615 0.030 1 257 59 59 GLU CB C 34.793 0.015 1 258 59 59 GLU N N 117.557 0.040 1 259 60 60 PHE H H 9.093 0.005 1 260 60 60 PHE C C 171.604 0.029 1 261 60 60 PHE CA C 53.786 0.017 1 262 60 60 PHE CB C 38.940 0.086 1 263 60 60 PHE N N 125.654 0.103 1 264 61 61 TYR H H 9.154 0.008 1 265 61 61 TYR C C 175.522 0.038 1 266 61 61 TYR CA C 56.058 0.028 1 267 61 61 TYR CB C 41.930 0.000 1 268 61 61 TYR N N 128.311 0.055 1 269 62 62 ILE H H 7.847 0.016 1 270 62 62 ILE C C 177.635 0.030 1 271 62 62 ILE CA C 60.065 0.047 1 272 62 62 ILE CB C 39.150 0.017 1 273 62 62 ILE N N 117.903 0.079 1 274 63 63 ASN H H 9.583 0.014 1 275 63 63 ASN C C 175.882 0.029 1 276 63 63 ASN CA C 53.829 0.027 1 277 63 63 ASN CB C 36.248 0.041 1 278 63 63 ASN N N 130.212 0.060 1 279 64 64 GLY H H 9.337 0.005 1 280 64 64 GLY C C 174.085 0.016 1 281 64 64 GLY CA C 45.024 0.048 1 282 64 64 GLY N N 104.081 0.050 1 283 65 65 GLN H H 8.072 0.009 1 284 65 65 GLN C C 176.475 0.024 1 285 65 65 GLN CA C 53.720 0.021 1 286 65 65 GLN CB C 29.240 0.059 1 287 65 65 GLN N N 120.369 0.048 1 288 66 66 LEU H H 9.226 0.007 1 289 66 66 LEU C C 177.815 0.011 1 290 66 66 LEU CA C 55.866 0.024 1 291 66 66 LEU CB C 41.309 0.026 1 292 66 66 LEU N N 133.971 0.061 1 293 67 67 GLN H H 8.241 0.006 1 294 67 67 GLN C C 174.952 0.028 1 295 67 67 GLN CA C 53.756 0.016 1 296 67 67 GLN CB C 30.192 0.030 1 297 67 67 GLN N N 125.422 0.117 1 298 68 68 ASN H H 8.550 0.008 1 299 68 68 ASN C C 177.908 0.043 1 300 68 68 ASN CA C 52.481 0.031 1 301 68 68 ASN CB C 38.134 0.081 1 302 68 68 ASN N N 117.288 0.051 1 303 69 69 GLU H H 9.241 0.005 1 304 69 69 GLU C C 179.241 0.000 1 305 69 69 GLU CA C 60.066 0.046 1 306 69 69 GLU CB C 28.631 0.013 1 307 69 69 GLU N N 120.968 0.085 1 308 70 70 VAL H H 7.798 0.007 1 309 70 70 VAL C C 179.731 0.060 1 310 70 70 VAL CA C 65.717 0.037 1 311 70 70 VAL CB C 31.146 0.022 1 312 70 70 VAL N N 123.784 0.063 1 313 71 71 GLU H H 8.655 0.013 1 314 71 71 GLU C C 180.003 0.040 1 315 71 71 GLU CA C 58.206 0.034 1 316 71 71 GLU CB C 28.693 0.060 1 317 71 71 GLU N N 120.511 0.025 1 318 72 72 HIS H H 8.255 0.005 1 319 72 72 HIS C C 177.403 0.034 1 320 72 72 HIS CA C 62.466 0.034 1 321 72 72 HIS CB C 28.564 0.000 1 322 72 72 HIS N N 116.979 0.103 1 323 73 73 ALA H H 7.866 0.003 1 324 73 73 ALA C C 180.573 0.018 1 325 73 73 ALA CA C 54.947 0.017 1 326 73 73 ALA CB C 17.219 0.076 1 327 73 73 ALA N N 120.573 0.072 1 328 74 74 LYS H H 7.609 0.010 1 329 74 74 LYS C C 179.207 0.005 1 330 74 74 LYS CA C 59.102 0.036 1 331 74 74 LYS CB C 32.384 0.029 1 332 74 74 LYS N N 118.223 0.052 1 333 75 75 MET H H 7.520 0.013 1 334 75 75 MET C C 179.665 0.041 1 335 75 75 MET CA C 56.144 0.031 1 336 75 75 MET CB C 30.740 0.081 1 337 75 75 MET N N 115.607 0.110 1 338 76 76 SER H H 8.914 0.004 1 339 76 76 SER C C 175.183 0.019 1 340 76 76 SER CA C 63.391 0.064 1 341 76 76 SER CB C 62.190 0.005 1 342 76 76 SER N N 117.623 0.051 1 343 77 77 LYS H H 7.527 0.009 1 344 77 77 LYS C C 179.212 0.010 1 345 77 77 LYS CA C 58.796 0.038 1 346 77 77 LYS CB C 31.600 0.094 1 347 77 77 LYS N N 119.400 0.062 1 348 78 78 ILE H H 6.959 0.010 1 349 78 78 ILE C C 177.772 0.035 1 350 78 78 ILE CA C 64.493 0.037 1 351 78 78 ILE CB C 36.827 0.033 1 352 78 78 ILE N N 119.304 0.058 1 353 79 79 ILE H H 7.896 0.016 1 354 79 79 ILE C C 179.148 0.026 1 355 79 79 ILE CA C 64.907 0.037 1 356 79 79 ILE CB C 36.899 0.056 1 357 79 79 ILE N N 118.835 0.044 1 358 80 80 ASP H H 8.699 0.004 1 359 80 80 ASP C C 177.750 0.027 1 360 80 80 ASP CA C 56.691 0.016 1 361 80 80 ASP CB C 40.203 0.039 1 362 80 80 ASP N N 118.346 0.057 1 363 81 81 ARG H H 7.320 0.004 1 364 81 81 ARG C C 176.819 0.027 1 365 81 81 ARG CA C 58.416 0.038 1 366 81 81 ARG CB C 28.773 0.025 1 367 81 81 ARG N N 119.804 0.064 1 368 82 82 TYR H H 7.298 0.007 1 369 82 82 TYR C C 174.554 0.020 1 370 82 82 TYR CA C 56.647 0.030 1 371 82 82 TYR CB C 40.620 0.059 1 372 82 82 TYR N N 116.424 0.081 1 373 83 83 ARG H H 7.502 0.004 1 374 83 83 ARG C C 173.801 0.002 1 375 83 83 ARG CA C 53.625 0.023 1 376 83 83 ARG CB C 30.804 0.076 1 377 83 83 ARG N N 121.808 0.056 1 378 84 84 PRO C C 176.267 0.022 1 379 84 84 PRO CA C 62.373 0.057 1 380 84 84 PRO CB C 31.650 0.020 1 381 85 85 ALA H H 8.300 0.006 1 382 85 85 ALA C C 179.491 0.031 1 383 85 85 ALA CA C 53.185 0.027 1 384 85 85 ALA CB C 17.435 0.020 1 385 85 85 ALA N N 125.100 0.036 1 386 86 86 GLY H H 8.603 0.005 1 387 86 86 GLY C C 174.638 0.010 1 388 86 86 GLY CA C 45.074 0.044 1 389 86 86 GLY N N 111.370 0.047 1 390 87 87 GLU H H 7.571 0.004 1 391 87 87 GLU C C 176.746 0.023 1 392 87 87 GLU CA C 56.820 0.019 1 393 87 87 GLU CB C 30.386 0.016 1 394 87 87 GLU N N 120.930 0.051 1 395 88 88 GLY H H 8.156 0.005 1 396 88 88 GLY C C 173.479 0.061 1 397 88 88 GLY CA C 44.029 0.033 1 398 88 88 GLY N N 107.664 0.044 1 399 89 89 PHE H H 8.308 0.005 1 400 89 89 PHE C C 175.564 0.020 1 401 89 89 PHE CA C 58.307 0.019 1 402 89 89 PHE CB C 39.777 0.032 1 403 89 89 PHE N N 119.343 0.070 1 404 90 90 VAL H H 10.111 0.007 1 405 90 90 VAL C C 173.827 0.023 1 406 90 90 VAL CA C 59.535 0.033 1 407 90 90 VAL CB C 35.096 0.047 1 408 90 90 VAL N N 117.228 0.059 1 409 91 91 ARG H H 9.201 0.008 1 410 91 91 ARG C C 174.861 0.019 1 411 91 91 ARG CA C 54.408 0.034 1 412 91 91 ARG CB C 30.625 0.073 1 413 91 91 ARG N N 123.343 0.053 1 414 92 92 ILE H H 9.587 0.008 1 415 92 92 ILE C C 174.806 0.032 1 416 92 92 ILE CA C 59.929 0.045 1 417 92 92 ILE CB C 39.369 0.088 1 418 92 92 ILE N N 129.920 0.087 1 419 93 93 ASP H H 9.136 0.012 1 420 93 93 ASP C C 175.396 0.100 1 421 93 93 ASP CA C 53.292 0.000 1 422 93 93 ASP CB C 43.858 0.027 1 423 93 93 ASP N N 126.805 0.071 1 424 94 94 THR H H 8.675 0.015 1 425 94 94 THR C C 173.240 0.079 1 426 94 94 THR CA C 61.308 0.135 1 427 94 94 THR N N 121.277 0.129 1 428 95 95 GLN H H 9.327 0.011 1 429 95 95 GLN C C 175.095 0.009 1 430 95 95 GLN CA C 53.893 0.011 1 431 95 95 GLN CB C 30.699 0.015 1 432 95 95 GLN N N 127.003 0.132 1 433 96 96 ASN H H 9.381 0.007 1 434 96 96 ASN C C 175.254 0.046 1 435 96 96 ASN CA C 51.781 0.044 1 436 96 96 ASN CB C 40.165 0.000 1 437 96 96 ASN N N 124.972 0.082 1 438 97 97 ASN H H 8.150 0.013 1 439 97 97 ASN C C 175.405 0.054 1 440 97 97 ASN CA C 53.494 0.040 1 441 97 97 ASN N N 120.639 0.021 1 442 98 98 MET H H 7.957 0.004 1 443 98 98 MET C C 175.613 0.015 1 444 98 98 MET CA C 58.920 0.016 1 445 98 98 MET CB C 32.314 0.073 1 446 98 98 MET N N 121.361 0.045 1 447 112 112 SER C C 177.343 0.009 1 448 112 112 SER CA C 61.217 0.000 1 449 113 113 ALA H H 7.929 0.005 1 450 113 113 ALA C C 178.930 0.007 1 451 113 113 ALA CA C 55.535 0.027 1 452 113 113 ALA CB C 17.055 0.075 1 453 113 113 ALA N N 123.744 0.069 1 454 114 114 LEU H H 7.611 0.005 1 455 114 114 LEU C C 179.247 0.050 1 456 114 114 LEU CA C 57.922 0.030 1 457 114 114 LEU CB C 40.260 0.009 1 458 114 114 LEU N N 118.370 0.042 1 459 115 115 VAL H H 7.695 0.008 1 460 115 115 VAL C C 177.873 0.021 1 461 115 115 VAL CA C 67.509 0.020 1 462 115 115 VAL CB C 31.450 0.082 1 463 115 115 VAL N N 120.426 0.052 1 464 116 116 LYS H H 8.295 0.010 1 465 116 116 LYS C C 179.233 0.023 1 466 116 116 LYS CA C 59.890 0.069 1 467 116 116 LYS CB C 33.010 0.051 1 468 116 116 LYS N N 120.032 0.059 1 469 117 117 ALA H H 9.122 0.006 1 470 117 117 ALA C C 179.377 0.022 1 471 117 117 ALA CA C 54.794 0.044 1 472 117 117 ALA CB C 16.795 0.085 1 473 117 117 ALA N N 123.620 0.057 1 474 118 118 CYS H H 8.532 0.006 1 475 118 118 CYS C C 176.859 0.020 1 476 118 118 CYS CA C 64.761 0.031 1 477 118 118 CYS CB C 27.041 0.006 1 478 118 118 CYS N N 117.956 0.049 1 479 119 119 ASN H H 7.687 0.006 1 480 119 119 ASN C C 177.499 0.023 1 481 119 119 ASN CA C 56.693 0.025 1 482 119 119 ASN CB C 39.903 0.030 1 483 119 119 ASN N N 117.012 0.048 1 484 120 120 ALA H H 7.440 0.005 1 485 120 120 ALA C C 179.233 0.014 1 486 120 120 ALA CA C 54.302 0.021 1 487 120 120 ALA CB C 18.234 0.087 1 488 120 120 ALA N N 120.475 0.062 1 489 121 121 TYR H H 9.261 0.006 1 490 121 121 TYR C C 176.826 0.034 1 491 121 121 TYR CA C 61.119 0.079 1 492 121 121 TYR CB C 40.394 0.041 1 493 121 121 TYR N N 120.673 0.029 1 494 122 122 PHE H H 8.082 0.005 1 495 122 122 PHE C C 173.760 0.021 1 496 122 122 PHE CA C 57.400 0.047 1 497 122 122 PHE CB C 37.327 0.064 1 498 122 122 PHE N N 112.355 0.040 1 499 123 123 LYS H H 7.195 0.004 1 500 123 123 LYS C C 176.882 0.027 1 501 123 123 LYS CA C 56.117 0.034 1 502 123 123 LYS CB C 27.785 0.041 1 503 123 123 LYS N N 116.084 0.057 1 504 124 124 LEU H H 8.043 0.007 1 505 124 124 LEU C C 179.577 0.016 1 506 124 124 LEU CA C 56.064 0.037 1 507 124 124 LEU CB C 40.046 0.020 1 508 124 124 LEU N N 117.164 0.052 1 509 125 125 GLY H H 8.542 0.004 1 510 125 125 GLY C C 175.173 0.021 1 511 125 125 GLY CA C 45.877 0.035 1 512 125 125 GLY N N 107.056 0.078 1 513 126 126 LEU H H 8.734 0.003 1 514 126 126 LEU C C 177.581 0.018 1 515 126 126 LEU CA C 54.609 0.026 1 516 126 126 LEU CB C 40.472 0.001 1 517 126 126 LEU N N 121.679 0.120 1 518 127 127 ASP H H 8.554 0.004 1 519 127 127 ASP C C 175.820 0.010 1 520 127 127 ASP CA C 51.753 0.030 1 521 127 127 ASP CB C 40.918 0.027 1 522 127 127 ASP N N 122.072 0.064 1 523 128 128 ARG H H 8.363 0.004 1 524 128 128 ARG C C 177.108 0.030 1 525 128 128 ARG CA C 60.292 0.031 1 526 128 128 ARG CB C 29.372 0.103 1 527 128 128 ARG N N 118.433 0.077 1 528 129 129 SER H H 7.995 0.004 1 529 129 129 SER C C 177.603 0.038 1 530 129 129 SER CA C 60.779 0.046 1 531 129 129 SER CB C 62.543 0.036 1 532 129 129 SER N N 113.592 0.047 1 533 130 130 GLN H H 8.264 0.007 1 534 130 130 GLN C C 179.798 0.044 1 535 130 130 GLN CA C 57.980 0.034 1 536 130 130 GLN CB C 29.364 0.061 1 537 130 130 GLN N N 122.016 0.056 1 538 131 131 LEU H H 8.697 0.008 1 539 131 131 LEU C C 177.869 0.050 1 540 131 131 LEU CA C 57.197 0.032 1 541 131 131 LEU CB C 40.367 0.050 1 542 131 131 LEU N N 122.331 0.053 1 543 132 132 ALA H H 7.569 0.004 1 544 132 132 ALA C C 179.023 0.047 1 545 132 132 ALA CA C 55.285 0.014 1 546 132 132 ALA CB C 17.377 0.045 1 547 132 132 ALA N N 121.251 0.053 1 548 133 133 GLN H H 7.213 0.005 1 549 133 133 GLN C C 178.714 0.035 1 550 133 133 GLN CA C 57.891 0.042 1 551 133 133 GLN CB C 27.360 0.041 1 552 133 133 GLN N N 112.857 0.061 1 553 134 134 GLU H H 7.813 0.005 1 554 134 134 GLU C C 180.141 0.079 1 555 134 134 GLU CA C 57.909 0.014 1 556 134 134 GLU CB C 29.293 0.059 1 557 134 134 GLU N N 117.492 0.056 1 558 135 135 ALA H H 8.710 0.004 1 559 135 135 ALA C C 178.569 0.037 1 560 135 135 ALA CA C 54.662 0.026 1 561 135 135 ALA CB C 17.196 0.019 1 562 135 135 ALA N N 122.327 0.074 1 563 136 136 LYS H H 7.173 0.006 1 564 136 136 LYS C C 175.645 0.034 1 565 136 136 LYS CA C 58.798 0.031 1 566 136 136 LYS CB C 30.774 0.066 1 567 136 136 LYS N N 116.699 0.046 1 568 137 137 PHE H H 6.927 0.006 1 569 137 137 PHE C C 176.986 0.020 1 570 137 137 PHE CA C 59.935 0.051 1 571 137 137 PHE CB C 37.687 0.063 1 572 137 137 PHE N N 112.226 0.050 1 573 138 138 ALA H H 7.767 0.004 1 574 138 138 ALA C C 177.551 0.036 1 575 138 138 ALA CA C 53.892 0.025 1 576 138 138 ALA CB C 18.145 0.078 1 577 138 138 ALA N N 124.357 0.111 1 578 139 139 SER H H 7.960 0.008 1 579 139 139 SER C C 176.318 0.043 1 580 139 139 SER CA C 57.486 0.019 1 581 139 139 SER CB C 65.285 0.065 1 582 139 139 SER N N 113.717 0.087 1 583 140 140 GLY H H 11.461 0.006 1 584 140 140 GLY C C 176.249 0.023 1 585 140 140 GLY CA C 49.040 0.084 1 586 140 140 GLY N N 125.209 0.059 1 587 141 141 SER H H 9.381 0.010 1 588 141 141 SER C C 177.715 0.000 1 589 141 141 SER CA C 62.161 0.043 1 590 141 141 SER CB C 63.115 0.037 1 591 141 141 SER N N 116.646 0.044 1 592 142 142 SER H H 7.391 0.007 1 593 142 142 SER C C 175.808 0.032 1 594 142 142 SER CA C 61.402 0.047 1 595 142 142 SER CB C 63.623 0.076 1 596 142 142 SER N N 121.139 0.071 1 597 143 143 SER H H 7.046 0.006 1 598 143 143 SER C C 175.348 0.019 1 599 143 143 SER CA C 61.344 0.045 1 600 143 143 SER CB C 62.895 0.115 1 601 143 143 SER N N 118.611 0.053 1 602 144 144 ARG H H 6.493 0.008 1 603 144 144 ARG C C 179.155 0.040 1 604 144 144 ARG CA C 57.020 0.016 1 605 144 144 ARG CB C 28.583 0.000 1 606 144 144 ARG N N 115.937 0.051 1 607 145 145 SER H H 7.505 0.008 1 608 145 145 SER C C 172.337 0.006 1 609 145 145 SER CA C 62.624 0.055 1 610 145 145 SER CB C 63.922 0.053 1 611 145 145 SER N N 115.138 0.090 1 612 146 146 PHE H H 6.727 0.005 1 613 146 146 PHE C C 173.458 0.032 1 614 146 146 PHE CA C 60.140 0.041 1 615 146 146 PHE CB C 38.861 0.087 1 616 146 146 PHE N N 114.630 0.055 1 617 147 147 TYR H H 7.305 0.005 1 618 147 147 TYR C C 173.323 0.008 1 619 147 147 TYR CA C 56.967 0.018 1 620 147 147 TYR CB C 41.438 0.038 1 621 147 147 TYR N N 117.657 0.058 1 622 148 148 GLY H H 8.463 0.004 1 623 148 148 GLY C C 173.387 0.013 1 624 148 148 GLY CA C 45.218 0.028 1 625 148 148 GLY N N 107.720 0.039 1 626 149 149 PRO C C 175.015 0.001 1 627 149 149 PRO CA C 64.649 0.034 1 628 149 149 PRO CB C 34.190 0.053 1 629 150 150 LEU H H 8.273 0.006 1 630 150 150 LEU C C 176.536 0.010 1 631 150 150 LEU CA C 54.783 0.016 1 632 150 150 LEU CB C 45.705 0.036 1 633 150 150 LEU N N 120.176 0.065 1 634 151 151 GLY H H 8.709 0.006 1 635 151 151 GLY C C 170.482 0.025 1 636 151 151 GLY CA C 42.814 0.043 1 637 151 151 GLY N N 112.019 0.053 1 638 152 152 ALA H H 8.525 0.004 1 639 152 152 ALA C C 173.824 0.025 1 640 152 152 ALA CA C 49.922 0.025 1 641 152 152 ALA CB C 22.516 0.036 1 642 152 152 ALA N N 122.042 0.033 1 643 153 153 TRP H H 8.709 0.004 1 644 153 153 TRP C C 173.918 0.025 1 645 153 153 TRP CA C 52.449 0.016 1 646 153 153 TRP CB C 31.358 0.030 1 647 153 153 TRP N N 121.191 0.039 1 648 154 154 ASP H H 9.022 0.004 1 649 154 154 ASP C C 176.713 0.012 1 650 154 154 ASP CA C 53.224 0.022 1 651 154 154 ASP CB C 44.254 0.008 1 652 154 154 ASP N N 126.468 0.040 1 653 155 155 LYS H H 9.129 0.004 1 654 155 155 LYS C C 176.398 0.041 1 655 155 155 LYS CA C 57.491 0.029 1 656 155 155 LYS CB C 30.563 0.073 1 657 155 155 LYS N N 126.816 0.035 1 658 156 156 ASP H H 7.985 0.004 1 659 156 156 ASP C C 177.195 0.026 1 660 156 156 ASP CA C 56.456 0.021 1 661 156 156 ASP CB C 41.043 0.048 1 662 156 156 ASP N N 121.671 0.038 1 663 157 157 SER H H 8.959 0.005 1 664 157 157 SER C C 177.030 0.036 1 665 157 157 SER CA C 57.894 0.031 1 666 157 157 SER CB C 64.160 0.010 1 667 157 157 SER N N 115.330 0.040 1 668 158 158 GLY H H 8.083 0.005 1 669 158 158 GLY C C 173.986 0.049 1 670 158 158 GLY CA C 46.298 0.052 1 671 158 158 GLY N N 113.938 0.033 1 672 159 159 GLU H H 8.124 0.004 1 673 159 159 GLU C C 174.888 0.019 1 674 159 159 GLU CA C 56.946 0.018 1 675 159 159 GLU CB C 30.700 0.043 1 676 159 159 GLU N N 120.508 0.053 1 677 160 160 ILE H H 7.565 0.005 1 678 160 160 ILE C C 175.941 0.013 1 679 160 160 ILE CA C 59.494 0.033 1 680 160 160 ILE CB C 37.453 0.053 1 681 160 160 ILE N N 123.803 0.047 1 682 161 161 TYR H H 8.850 0.004 1 683 161 161 TYR C C 170.684 0.017 1 684 161 161 TYR CA C 53.840 0.002 1 685 161 161 TYR CB C 37.954 0.017 1 686 161 161 TYR N N 124.879 0.031 1 687 162 162 PRO C C 176.308 0.020 1 688 162 162 PRO CA C 61.244 0.056 1 689 162 162 PRO CB C 31.466 0.000 1 690 163 163 VAL H H 6.906 0.005 1 691 163 163 VAL C C 175.358 0.015 1 692 163 163 VAL CA C 60.547 0.033 1 693 163 163 VAL CB C 33.089 0.118 1 694 163 163 VAL N N 120.376 0.047 1 695 164 164 GLU H H 8.424 0.005 1 696 164 164 GLU C C 175.181 0.024 1 697 164 164 GLU CA C 56.239 0.012 1 698 164 164 GLU CB C 30.651 0.016 1 699 164 164 GLU N N 126.551 0.034 1 700 165 165 THR H H 7.706 0.004 1 701 165 165 THR C C 172.491 0.025 1 702 165 165 THR CA C 61.222 0.051 1 703 165 165 THR CB C 68.608 0.026 1 704 165 165 THR N N 115.853 0.040 1 705 166 166 ASP H H 9.218 0.006 1 706 166 166 ASP C C 177.595 0.019 1 707 166 166 ASP CA C 54.427 0.018 1 708 166 166 ASP CB C 41.336 0.023 1 709 166 166 ASP N N 125.273 0.138 1 710 167 167 LEU H H 8.146 0.003 1 711 167 167 LEU C C 175.825 0.043 1 712 167 167 LEU CA C 55.167 0.019 1 713 167 167 LEU CB C 42.625 0.062 1 714 167 167 LEU N N 123.229 0.036 1 715 168 168 LYS H H 8.558 0.005 1 716 168 168 LYS C C 176.900 0.024 1 717 168 168 LYS CA C 54.177 0.022 1 718 168 168 LYS CB C 31.044 0.022 1 719 168 168 LYS N N 121.623 0.057 1 720 169 169 LEU H H 9.212 0.005 1 721 169 169 LEU C C 174.940 0.018 1 722 169 169 LEU CA C 54.093 0.018 1 723 169 169 LEU CB C 44.431 0.054 1 724 169 169 LEU N N 126.981 0.051 1 725 170 170 ALA H H 8.918 0.004 1 726 170 170 ALA C C 173.744 0.008 1 727 170 170 ALA CA C 51.306 0.029 1 728 170 170 ALA CB C 23.364 0.035 1 729 170 170 ALA N N 121.530 0.045 1 730 171 171 MET H H 8.536 0.007 1 731 171 171 MET C C 174.043 0.012 1 732 171 171 MET CA C 53.672 0.011 1 733 171 171 MET CB C 33.609 0.019 1 734 171 171 MET N N 115.840 0.087 1 735 172 172 ILE H H 9.239 0.006 1 736 172 172 ILE C C 174.936 0.000 1 737 172 172 ILE CA C 59.977 0.073 1 738 172 172 ILE CB C 40.062 0.014 1 739 172 172 ILE N N 123.085 0.041 1 740 173 173 ASN H H 9.550 0.005 1 741 173 173 ASN C C 173.598 0.041 1 742 173 173 ASN CA C 55.165 0.039 1 743 173 173 ASN CB C 40.04 0.000 1 744 173 173 ASN N N 128.043 0.085 1 745 174 174 LEU H H 8.389 0.015 1 746 174 174 LEU C C 175.876 0.000 1 747 174 174 LEU CA C 53.114 0.000 1 748 174 174 LEU CB C 39.135 0.013 1 749 174 174 LEU N N 124.303 0.103 1 750 175 175 VAL H H 8.416 0.008 1 751 175 175 VAL C C 175.531 0.047 1 752 175 175 VAL CA C 62.479 0.070 1 753 175 175 VAL CB C 29.455 0.056 1 754 175 175 VAL N N 124.606 0.055 1 755 176 176 LEU H H 8.225 0.013 1 756 176 176 LEU C C 177.088 0.034 1 757 176 176 LEU CA C 54.229 0.027 1 758 176 176 LEU CB C 43.681 0.000 1 759 176 176 LEU N N 129.720 0.087 1 760 177 177 GLU H H 8.233 0.009 1 761 177 177 GLU C C 175.433 0.020 1 762 177 177 GLU CA C 56.118 0.044 1 763 177 177 GLU CB C 31.057 0.035 1 764 177 177 GLU N N 119.902 0.058 1 765 178 178 ASP H H 8.541 0.005 1 766 178 178 ASP C C 175.934 0.000 1 767 178 178 ASP CA C 53.092 0.000 1 768 178 178 ASP CB C 40.650 0.000 1 769 178 178 ASP N N 124.275 0.042 1 770 186 186 ARG C C 179.334 0.014 1 771 186 186 ARG CA C 60.287 0.042 1 772 186 186 ARG CB C 30.345 0.000 1 773 187 187 ASP H H 7.945 0.006 1 774 187 187 ASP C C 179.480 0.019 1 775 187 187 ASP CA C 56.524 0.024 1 776 187 187 ASP CB C 39.461 0.173 1 777 187 187 ASP N N 119.471 0.082 1 778 188 188 GLY H H 9.389 0.005 1 779 188 188 GLY C C 175.992 0.025 1 780 188 188 GLY CA C 46.997 0.038 1 781 188 188 GLY N N 112.589 0.066 1 782 189 189 MET H H 8.485 0.003 1 783 189 189 MET C C 176.609 0.011 1 784 189 189 MET CA C 59.246 0.052 1 785 189 189 MET CB C 27.956 0.037 1 786 189 189 MET N N 121.661 0.044 1 787 190 190 LYS H H 6.655 0.006 1 788 190 190 LYS C C 177.671 0.019 1 789 190 190 LYS CA C 59.078 0.029 1 790 190 190 LYS CB C 31.906 0.038 1 791 190 190 LYS N N 124.280 0.067 1 792 191 191 LEU H H 7.562 0.003 1 793 191 191 LEU C C 181.768 0.018 1 794 191 191 LEU CA C 57.269 0.011 1 795 191 191 LEU CB C 41.075 0.090 1 796 191 191 LEU N N 119.472 0.054 1 797 192 192 CYS H H 7.761 0.003 1 798 192 192 CYS C C 176.161 0.008 1 799 192 192 CYS CA C 63.609 0.034 1 800 192 192 CYS CB C 26.200 0.014 1 801 192 192 CYS N N 119.704 0.031 1 802 193 193 VAL H H 8.166 0.006 1 803 193 193 VAL C C 179.303 0.054 1 804 193 193 VAL CA C 65.670 0.035 1 805 193 193 VAL CB C 30.734 0.093 1 806 193 193 VAL N N 123.149 0.051 1 807 194 194 GLU H H 7.894 0.004 1 808 194 194 GLU C C 179.130 0.031 1 809 194 194 GLU CA C 58.522 0.034 1 810 194 194 GLU CB C 30.454 0.010 1 811 194 194 GLU N N 114.405 0.032 1 812 195 195 THR H H 7.966 0.008 1 813 195 195 THR C C 175.982 0.021 1 814 195 195 THR CA C 62.110 0.039 1 815 195 195 THR CB C 72.916 0.040 1 816 195 195 THR N N 105.690 0.088 1 817 196 196 SER H H 9.021 0.009 1 818 196 196 SER C C 179.500 0.002 1 819 196 196 SER CA C 59.233 0.028 1 820 196 196 SER CB C 61.987 0.029 1 821 196 196 SER N N 118.086 0.038 1 822 197 197 THR H H 8.141 0.004 1 823 197 197 THR C C 176.169 0.014 1 824 197 197 THR CA C 63.784 0.044 1 825 197 197 THR CB C 68.189 0.061 1 826 197 197 THR N N 121.623 0.058 1 827 198 198 THR H H 7.637 0.004 1 828 198 198 THR C C 175.422 0.023 1 829 198 198 THR CA C 60.623 0.033 1 830 198 198 THR CB C 68.643 0.052 1 831 198 198 THR N N 109.641 0.041 1 832 199 199 PHE H H 7.492 0.007 1 833 199 199 PHE C C 176.800 0.016 1 834 199 199 PHE CA C 63.687 0.044 1 835 199 199 PHE CB C 39.638 0.039 1 836 199 199 PHE N N 126.053 0.038 1 837 200 200 ASP H H 8.805 0.004 1 838 200 200 ASP C C 179.054 0.018 1 839 200 200 ASP CA C 57.543 0.029 1 840 200 200 ASP CB C 39.700 0.053 1 841 200 200 ASP N N 117.728 0.050 1 842 201 201 ASP H H 7.771 0.003 1 843 201 201 ASP C C 178.383 0.020 1 844 201 201 ASP CA C 57.245 0.020 1 845 201 201 ASP CB C 40.312 0.056 1 846 201 201 ASP N N 120.807 0.059 1 847 202 202 TRP H H 7.816 0.005 1 848 202 202 TRP HE1 H 9.842 0.004 1 849 202 202 TRP C C 178.759 0.020 1 850 202 202 TRP CA C 58.988 0.031 1 851 202 202 TRP CB C 28.399 0.058 1 852 202 202 TRP N N 126.111 0.000 1 853 202 202 TRP NE1 N 127.786 0.004 1 854 203 203 VAL H H 8.164 0.005 1 855 203 203 VAL C C 179.217 0.082 1 856 203 203 VAL CA C 66.689 0.020 1 857 203 203 VAL CB C 30.990 0.058 1 858 203 203 VAL N N 123.212 0.054 1 859 204 204 ARG H H 7.834 0.005 1 860 204 204 ARG C C 179.913 0.037 1 861 204 204 ARG CA C 59.068 0.032 1 862 204 204 ARG CB C 29.830 0.005 1 863 204 204 ARG N N 120.447 0.048 1 864 205 205 GLN H H 8.648 0.005 1 865 205 205 GLN C C 178.720 0.013 1 866 205 205 GLN CA C 57.869 0.049 1 867 205 205 GLN CB C 27.616 0.079 1 868 205 205 GLN N N 120.565 0.050 1 869 206 206 SER H H 7.958 0.005 1 870 206 206 SER C C 174.452 0.040 1 871 206 206 SER CA C 63.363 0.036 1 872 206 206 SER CB C 61.440 0.052 1 873 206 206 SER N N 115.894 0.051 1 874 207 207 GLU H H 6.945 0.006 1 875 207 207 GLU C C 178.811 0.019 1 876 207 207 GLU CA C 59.833 0.038 1 877 207 207 GLU CB C 29.143 0.032 1 878 207 207 GLU N N 118.816 0.042 1 879 208 208 LYS H H 6.721 0.004 1 880 208 208 LYS C C 177.743 0.008 1 881 208 208 LYS CA C 58.061 0.025 1 882 208 208 LYS CB C 31.256 0.030 1 883 208 208 LYS N N 119.299 0.048 1 884 209 209 ASP H H 8.391 0.004 1 885 209 209 ASP C C 177.705 0.023 1 886 209 209 ASP CA C 57.453 0.037 1 887 209 209 ASP CB C 40.031 0.043 1 888 209 209 ASP N N 120.709 0.043 1 889 210 210 TYR H H 8.411 0.005 1 890 210 210 TYR C C 175.726 0.025 1 891 210 210 TYR CA C 60.763 0.044 1 892 210 210 TYR CB C 37.897 0.018 1 893 210 210 TYR N N 118.756 0.065 1 894 211 211 GLN H H 7.002 0.006 1 895 211 211 GLN C C 179.726 0.009 1 896 211 211 GLN CA C 57.978 0.003 1 897 211 211 GLN CB C 27.589 0.031 1 898 211 211 GLN N N 114.550 0.051 1 899 212 212 ASP H H 8.693 0.006 1 900 212 212 ASP C C 176.861 0.023 1 901 212 212 ASP CA C 56.484 0.027 1 902 212 212 ASP CB C 39.444 0.058 1 903 212 212 ASP N N 120.228 0.051 1 904 213 213 MET H H 8.355 0.004 1 905 213 213 MET C C 178.299 0.036 1 906 213 213 MET CA C 57.027 0.030 1 907 213 213 MET CB C 29.812 0.104 1 908 213 213 MET N N 118.792 0.028 1 909 214 214 LEU H H 7.324 0.004 1 910 214 214 LEU C C 180.738 0.026 1 911 214 214 LEU CA C 58.026 0.020 1 912 214 214 LEU CB C 40.935 0.042 1 913 214 214 LEU N N 117.273 0.037 1 914 215 215 ILE H H 6.939 0.004 1 915 215 215 ILE C C 178.329 0.044 1 916 215 215 ILE CA C 63.994 0.053 1 917 215 215 ILE CB C 36.271 0.029 1 918 215 215 ILE N N 120.649 0.047 1 919 216 216 TYR H H 8.398 0.005 1 920 216 216 TYR C C 179.429 0.016 1 921 216 216 TYR CA C 58.281 0.071 1 922 216 216 TYR CB C 37.210 0.074 1 923 216 216 TYR N N 120.545 0.061 1 924 217 217 LEU H H 8.586 0.006 1 925 217 217 LEU C C 179.795 0.044 1 926 217 217 LEU CA C 58.219 0.038 1 927 217 217 LEU CB C 41.091 0.067 1 928 217 217 LEU N N 118.588 0.050 1 929 218 218 LYS H H 7.339 0.004 1 930 218 218 LYS C C 178.785 0.011 1 931 218 218 LYS CA C 58.492 0.044 1 932 218 218 LYS CB C 31.219 0.046 1 933 218 218 LYS N N 121.814 0.037 1 934 219 219 GLU H H 8.166 0.006 1 935 219 219 GLU C C 175.850 0.033 1 936 219 219 GLU CA C 55.892 0.040 1 937 219 219 GLU CB C 29.089 0.026 1 938 219 219 GLU N N 115.469 0.037 1 939 220 220 ASN H H 7.867 0.005 1 940 220 220 ASN C C 174.350 0.020 1 941 220 220 ASN CA C 54.587 0.019 1 942 220 220 ASN CB C 36.945 0.083 1 943 220 220 ASN N N 116.061 0.051 1 944 221 221 ASP H H 7.950 0.005 1 945 221 221 ASP C C 175.029 0.009 1 946 221 221 ASP CA C 52.252 0.037 1 947 221 221 ASP CB C 39.973 0.035 1 948 221 221 ASP N N 118.807 0.047 1 949 222 222 PHE H H 8.367 0.004 1 950 222 222 PHE C C 175.413 0.030 1 951 222 222 PHE CA C 61.510 0.049 1 952 222 222 PHE CB C 38.443 0.039 1 953 222 222 PHE N N 123.574 0.039 1 954 223 223 ALA H H 8.167 0.005 1 955 223 223 ALA C C 179.880 0.014 1 956 223 223 ALA CA C 54.442 0.028 1 957 223 223 ALA CB C 17.374 0.041 1 958 223 223 ALA N N 119.791 0.095 1 959 224 224 LYS H H 6.907 0.005 1 960 224 224 LYS C C 180.080 0.045 1 961 224 224 LYS CA C 58.598 0.041 1 962 224 224 LYS CB C 29.718 0.051 1 963 224 224 LYS N N 115.662 0.082 1 964 225 225 ILE H H 7.619 0.005 1 965 225 225 ILE C C 179.806 0.032 1 966 225 225 ILE CA C 64.404 0.052 1 967 225 225 ILE CB C 37.977 0.020 1 968 225 225 ILE N N 119.718 0.052 1 969 226 226 GLY H H 8.361 0.004 1 970 226 226 GLY C C 175.310 0.021 1 971 226 226 GLY CA C 45.833 0.037 1 972 226 226 GLY N N 112.296 0.050 1 973 227 227 GLU H H 7.506 0.004 1 974 227 227 GLU C C 180.134 0.007 1 975 227 227 GLU CA C 58.748 0.040 1 976 227 227 GLU CB C 28.879 0.037 1 977 227 227 GLU N N 120.574 0.071 1 978 228 228 LEU H H 7.490 0.005 1 979 228 228 LEU C C 177.536 0.009 1 980 228 228 LEU CA C 56.898 0.029 1 981 228 228 LEU CB C 40.996 0.104 1 982 228 228 LEU N N 121.206 0.061 1 983 229 229 THR H H 8.059 0.006 1 984 229 229 THR C C 178.557 0.007 1 985 229 229 THR CA C 67.395 0.028 1 986 229 229 THR CB C 67.977 0.020 1 987 229 229 THR N N 119.979 0.065 1 988 230 230 GLU H H 7.547 0.004 1 989 230 230 GLU C C 178.361 0.046 1 990 230 230 GLU CA C 59.976 0.047 1 991 230 230 GLU CB C 28.711 0.035 1 992 230 230 GLU N N 122.432 0.053 1 993 231 231 LYS H H 7.746 0.005 1 994 231 231 LYS C C 180.638 0.017 1 995 231 231 LYS CA C 59.712 0.035 1 996 231 231 LYS CB C 32.442 0.021 1 997 231 231 LYS N N 118.559 0.055 1 998 232 232 ASN H H 9.217 0.004 1 999 232 232 ASN C C 176.721 0.023 1 1000 232 232 ASN CA C 58.567 0.037 1 1001 232 232 ASN CB C 41.400 0.024 1 1002 232 232 ASN N N 121.100 0.039 1 1003 233 233 ALA H H 7.928 0.005 1 1004 233 233 ALA C C 180.709 0.020 1 1005 233 233 ALA CA C 55.482 0.026 1 1006 233 233 ALA CB C 18.145 0.047 1 1007 233 233 ALA N N 119.464 0.054 1 1008 234 234 LEU H H 8.571 0.005 1 1009 234 234 LEU C C 180.326 0.039 1 1010 234 234 LEU CA C 57.885 0.025 1 1011 234 234 LEU CB C 40.687 0.041 1 1012 234 234 LEU N N 117.152 0.099 1 1013 235 235 ALA H H 8.200 0.004 1 1014 235 235 ALA C C 179.507 0.006 1 1015 235 235 ALA CA C 54.441 0.016 1 1016 235 235 ALA CB C 17.446 0.026 1 1017 235 235 ALA N N 123.419 0.087 1 1018 236 236 MET H H 8.025 0.004 1 1019 236 236 MET C C 179.629 0.016 1 1020 236 236 MET CA C 58.511 0.039 1 1021 236 236 MET CB C 33.433 0.031 1 1022 236 236 MET N N 122.909 0.044 1 1023 237 237 HIS H H 7.633 0.005 1 1024 237 237 HIS C C 177.215 0.042 1 1025 237 237 HIS CA C 60.563 0.036 1 1026 237 237 HIS CB C 30.403 0.013 1 1027 237 237 HIS N N 118.091 0.052 1 1028 238 238 ALA H H 7.903 0.004 1 1029 238 238 ALA C C 180.892 0.018 1 1030 238 238 ALA CA C 54.415 0.017 1 1031 238 238 ALA CB C 17.442 0.027 1 1032 238 238 ALA N N 122.694 0.036 1 1033 239 239 THR H H 7.103 0.007 1 1034 239 239 THR C C 177.229 0.019 1 1035 239 239 THR CA C 64.506 0.063 1 1036 239 239 THR CB C 70.180 0.021 1 1037 239 239 THR N N 106.394 0.076 1 1038 240 240 THR H H 7.165 0.005 1 1039 240 240 THR C C 177.196 0.046 1 1040 240 240 THR CA C 64.400 0.059 1 1041 240 240 THR CB C 64.997 0.035 1 1042 240 240 THR N N 114.319 0.079 1 1043 241 241 LYS H H 6.613 0.005 1 1044 241 241 LYS C C 177.057 0.020 1 1045 241 241 LYS CA C 57.463 0.033 1 1046 241 241 LYS CB C 32.090 0.025 1 1047 241 241 LYS N N 121.272 0.047 1 1048 242 242 THR H H 7.165 0.004 1 1049 242 242 THR C C 175.070 0.011 1 1050 242 242 THR CA C 60.119 0.010 1 1051 242 242 THR CB C 67.974 0.024 1 1052 242 242 THR N N 105.143 0.034 1 1053 243 243 ALA H H 6.871 0.004 1 1054 243 243 ALA C C 174.667 0.011 1 1055 243 243 ALA CA C 51.761 0.031 1 1056 243 243 ALA CB C 19.497 0.061 1 1057 243 243 ALA N N 126.269 0.041 1 1058 244 244 SER H H 8.036 0.004 1 1059 244 244 SER C C 174.712 0.017 1 1060 244 244 SER CA C 54.023 0.012 1 1061 244 244 SER CB C 64.626 0.080 1 1062 244 244 SER N N 110.124 0.039 1 1063 245 245 PRO C C 175.240 0.010 1 1064 245 245 PRO CA C 62.579 0.058 1 1065 245 245 PRO CB C 33.157 0.003 1 1066 246 246 ALA H H 8.113 0.004 1 1067 246 246 ALA C C 177.990 0.018 1 1068 246 246 ALA CA C 52.443 0.017 1 1069 246 246 ALA CB C 19.500 0.071 1 1070 246 246 ALA N N 124.953 0.038 1 1071 247 247 PHE H H 7.844 0.004 1 1072 247 247 PHE C C 173.094 0.017 1 1073 247 247 PHE CA C 55.371 0.012 1 1074 247 247 PHE CB C 40.551 0.029 1 1075 247 247 PHE N N 117.120 0.040 1 1076 248 248 SER H H 8.413 0.005 1 1077 248 248 SER C C 173.083 0.000 1 1078 248 248 SER CA C 55.790 0.024 1 1079 248 248 SER CB C 64.720 0.016 1 1080 248 248 SER N N 111.756 0.050 1 1081 249 249 TYR H H 10.308 0.006 1 1082 249 249 TYR C C 175.790 0.014 1 1083 249 249 TYR CA C 59.731 0.040 1 1084 249 249 TYR CB C 39.120 0.053 1 1085 249 249 TYR N N 127.894 0.069 1 1086 250 250 LEU H H 7.617 0.007 1 1087 250 250 LEU C C 177.350 0.017 1 1088 250 250 LEU CA C 53.797 0.036 1 1089 250 250 LEU CB C 40.700 0.031 1 1090 250 250 LEU N N 116.404 0.050 1 1091 251 251 THR H H 8.028 0.007 1 1092 251 251 THR C C 175.295 0.009 1 1093 251 251 THR CA C 58.858 0.034 1 1094 251 251 THR CB C 71.630 0.014 1 1095 251 251 THR N N 112.475 0.067 1 1096 252 252 ASP H H 8.752 0.005 1 1097 252 252 ASP C C 179.289 0.016 1 1098 252 252 ASP CA C 57.831 0.020 1 1099 252 252 ASP CB C 39.434 0.024 1 1100 252 252 ASP N N 119.311 0.062 1 1101 253 253 ALA H H 8.157 0.006 1 1102 253 253 ALA C C 180.839 0.011 1 1103 253 253 ALA CA C 54.468 0.022 1 1104 253 253 ALA CB C 18.064 0.005 1 1105 253 253 ALA N N 122.033 0.032 1 1106 254 254 SER H H 7.704 0.004 1 1107 254 254 SER C C 175.931 0.022 1 1108 254 254 SER CA C 61.510 0.054 1 1109 254 254 SER N N 117.499 0.047 1 1110 255 255 TYR H H 7.571 0.005 1 1111 255 255 TYR C C 178.723 0.014 1 1112 255 255 TYR CA C 61.485 0.049 1 1113 255 255 TYR CB C 37.017 0.022 1 1114 255 255 TYR N N 119.294 0.044 1 1115 256 256 GLU H H 8.072 0.004 1 1116 256 256 GLU C C 179.111 0.038 1 1117 256 256 GLU CA C 59.445 0.047 1 1118 256 256 GLU CB C 28.632 0.004 1 1119 256 256 GLU N N 121.907 0.042 1 1120 257 257 ALA H H 7.775 0.008 1 1121 257 257 ALA C C 179.840 0.062 1 1122 257 257 ALA CA C 54.790 0.019 1 1123 257 257 ALA CB C 17.439 0.011 1 1124 257 257 ALA N N 123.381 0.074 1 1125 258 258 MET H H 8.167 0.005 1 1126 258 258 MET C C 178.327 0.022 1 1127 258 258 MET CA C 59.719 0.041 1 1128 258 258 MET CB C 34.516 0.023 1 1129 258 258 MET N N 117.947 0.042 1 1130 259 259 ASP H H 7.963 0.004 1 1131 259 259 ASP C C 178.533 0.031 1 1132 259 259 ASP CA C 57.097 0.029 1 1133 259 259 ASP CB C 40.226 0.108 1 1134 259 259 ASP N N 118.076 0.081 1 1135 260 260 PHE H H 8.227 0.004 1 1136 260 260 PHE C C 177.606 0.027 1 1137 260 260 PHE CA C 60.928 0.047 1 1138 260 260 PHE CB C 38.841 0.079 1 1139 260 260 PHE N N 123.348 0.045 1 1140 261 261 VAL H H 8.300 0.005 1 1141 261 261 VAL C C 177.746 0.019 1 1142 261 261 VAL CA C 67.155 0.013 1 1143 261 261 VAL CB C 31.035 0.051 1 1144 261 261 VAL N N 119.379 0.091 1 1145 262 262 ARG H H 7.940 0.004 1 1146 262 262 ARG C C 180.141 0.021 1 1147 262 262 ARG CA C 60.431 0.051 1 1148 262 262 ARG CB C 29.447 0.035 1 1149 262 262 ARG N N 117.111 0.042 1 1150 263 263 GLN H H 8.610 0.006 1 1151 263 263 GLN C C 179.681 0.048 1 1152 263 263 GLN CA C 58.553 0.035 1 1153 263 263 GLN CB C 27.578 0.033 1 1154 263 263 GLN N N 121.206 0.089 1 1155 264 264 LEU H H 8.003 0.005 1 1156 264 264 LEU C C 180.591 0.023 1 1157 264 264 LEU CA C 57.106 0.058 1 1158 264 264 LEU CB C 40.069 0.085 1 1159 264 264 LEU N N 121.478 0.039 1 1160 265 265 ARG H H 7.745 0.004 1 1161 265 265 ARG C C 181.702 0.025 1 1162 265 265 ARG CA C 59.341 0.043 1 1163 265 265 ARG CB C 29.670 0.010 1 1164 265 265 ARG N N 120.186 0.044 1 1165 266 266 GLU H H 7.831 0.007 1 1166 266 266 GLU C C 178.412 0.024 1 1167 266 266 GLU CA C 58.567 0.045 1 1168 266 266 GLU CB C 28.500 0.082 1 1169 266 266 GLU N N 121.845 0.050 1 1170 267 267 LYS H H 7.270 0.005 1 1171 267 267 LYS C C 176.892 0.021 1 1172 267 267 LYS CA C 55.743 0.023 1 1173 267 267 LYS CB C 31.537 0.047 1 1174 267 267 LYS N N 117.104 0.068 1 1175 268 268 GLY H H 7.758 0.004 1 1176 268 268 GLY C C 175.210 0.017 1 1177 268 268 GLY CA C 44.868 0.049 1 1178 268 268 GLY N N 107.144 0.062 1 1179 269 269 GLU H H 7.850 0.008 1 1180 269 269 GLU C C 175.797 0.023 1 1181 269 269 GLU CA C 54.390 0.017 1 1182 269 269 GLU CB C 28.982 0.033 1 1183 269 269 GLU N N 119.328 0.055 1 1184 270 270 ALA H H 9.598 0.013 1 1185 270 270 ALA C C 174.409 0.007 1 1186 270 270 ALA CA C 50.087 0.023 1 1187 270 270 ALA CB C 18.204 0.013 1 1188 270 270 ALA N N 127.430 0.047 1 1189 271 271 CYS H H 6.336 0.008 1 1190 271 271 CYS C C 171.136 0.022 1 1191 271 271 CYS CA C 52.974 0.024 1 1192 271 271 CYS CB C 29.824 0.067 1 1193 271 271 CYS N N 113.813 0.047 1 1194 272 272 TYR H H 8.343 0.004 1 1195 272 272 TYR C C 174.079 0.015 1 1196 272 272 TYR CA C 56.758 0.024 1 1197 272 272 TYR CB C 42.443 0.032 1 1198 272 272 TYR N N 119.847 0.049 1 1199 273 273 PHE H H 9.740 0.005 1 1200 273 273 PHE C C 173.190 0.020 1 1201 273 273 PHE CA C 55.573 0.018 1 1202 273 273 PHE CB C 42.451 0.074 1 1203 273 273 PHE N N 121.243 0.070 1 1204 274 274 THR H H 8.814 0.004 1 1205 274 274 THR C C 172.434 0.028 1 1206 274 274 THR CA C 61.951 0.037 1 1207 274 274 THR CB C 68.842 0.025 1 1208 274 274 THR N N 107.856 0.039 1 1209 275 275 MET H H 7.139 0.006 1 1210 275 275 MET C C 175.181 0.011 1 1211 275 275 MET CA C 56.062 0.020 1 1212 275 275 MET CB C 32.463 0.033 1 1213 275 275 MET N N 118.431 0.051 1 1214 276 276 ASP C C 174.363 0.008 1 1215 276 276 ASP CA C 53.231 0.021 1 1216 276 276 ASP CB C 42.341 0.000 1 1217 277 277 ALA H H 7.811 0.005 1 1218 277 277 ALA C C 175.443 0.025 1 1219 277 277 ALA CA C 49.976 0.021 1 1220 277 277 ALA CB C 16.019 0.014 1 1221 277 277 ALA N N 127.302 0.049 1 1222 278 278 GLY H H 7.700 0.003 1 1223 278 278 GLY C C 171.779 0.000 1 1224 278 278 GLY CA C 45.053 0.034 1 1225 278 278 GLY N N 107.621 0.025 1 1226 279 279 PRO C C 178.316 0.016 1 1227 279 279 PRO CA C 63.497 0.056 1 1228 279 279 PRO CB C 32.871 0.000 1 1229 280 280 ASN H H 8.019 0.008 1 1230 280 280 ASN C C 175.175 0.023 1 1231 280 280 ASN CA C 54.870 0.024 1 1232 280 280 ASN CB C 37.104 0.040 1 1233 280 280 ASN N N 116.786 0.065 1 1234 281 281 VAL H H 6.405 0.005 1 1235 281 281 VAL C C 172.949 0.021 1 1236 281 281 VAL CA C 62.177 0.048 1 1237 281 281 VAL CB C 33.791 0.072 1 1238 281 281 VAL N N 123.713 0.081 1 1239 282 282 LYS H H 8.726 0.006 1 1240 282 282 LYS C C 173.683 0.012 1 1241 282 282 LYS CA C 55.420 0.023 1 1242 282 282 LYS CB C 31.440 0.038 1 1243 282 282 LYS N N 127.229 0.070 1 1244 283 283 VAL H H 9.310 0.014 1 1245 283 283 VAL C C 173.903 0.073 1 1246 283 283 VAL CA C 61.231 0.061 1 1247 283 283 VAL CB C 31.772 0.075 1 1248 283 283 VAL N N 123.186 0.051 1 1249 284 284 PHE H H 9.889 0.005 1 1250 284 284 PHE C C 174.698 0.028 1 1251 284 284 PHE CA C 54.580 0.041 1 1252 284 284 PHE CB C 41.115 0.035 1 1253 284 284 PHE N N 129.901 0.116 1 1254 285 285 CYS H H 8.653 0.005 1 1255 285 285 CYS C C 171.463 0.026 1 1256 285 285 CYS CA C 55.294 0.011 1 1257 285 285 CYS CB C 32.246 0.079 1 1258 285 285 CYS N N 120.890 0.076 1 1259 286 286 GLN H H 9.352 0.005 1 1260 286 286 GLN C C 178.066 0.022 1 1261 286 286 GLN CA C 55.220 0.019 1 1262 286 286 GLN CB C 30.174 0.047 1 1263 286 286 GLN N N 117.169 0.061 1 1264 287 287 GLU H H 8.944 0.005 1 1265 287 287 GLU C C 178.768 0.011 1 1266 287 287 GLU CA C 60.183 0.042 1 1267 287 287 GLU CB C 29.377 0.067 1 1268 287 287 GLU N N 125.338 0.055 1 1269 288 288 LYS H H 8.662 0.004 1 1270 288 288 LYS C C 176.482 0.018 1 1271 288 288 LYS CA C 57.884 0.020 1 1272 288 288 LYS CB C 30.239 0.050 1 1273 288 288 LYS N N 116.142 0.033 1 1274 289 289 ASP H H 7.477 0.004 1 1275 289 289 ASP C C 175.841 0.061 1 1276 289 289 ASP CA C 54.350 0.014 1 1277 289 289 ASP CB C 42.276 0.013 1 1278 289 289 ASP N N 119.409 0.081 1 1279 290 290 LEU H H 7.542 0.006 1 1280 290 290 LEU C C 178.946 0.024 1 1281 290 290 LEU CA C 58.720 0.045 1 1282 290 290 LEU CB C 42.652 0.060 1 1283 290 290 LEU N N 122.584 0.113 1 1284 291 291 GLU H H 8.907 0.013 1 1285 291 291 GLU C C 179.281 0.021 1 1286 291 291 GLU CA C 60.247 0.037 1 1287 291 291 GLU CB C 28.333 0.015 1 1288 291 291 GLU N N 121.372 0.053 1 1289 292 292 HIS H H 8.600 0.015 1 1290 292 292 HIS C C 177.711 0.000 1 1291 292 292 HIS CA C 58.454 0.034 1 1292 292 292 HIS CB C 28.307 0.007 1 1293 292 292 HIS N N 119.937 0.196 1 1294 293 293 LEU H H 8.668 0.009 1 1295 293 293 LEU C C 179.803 0.052 1 1296 293 293 LEU CA C 57.088 0.032 1 1297 293 293 LEU CB C 41.016 0.015 1 1298 293 293 LEU N N 117.448 0.095 1 1299 294 294 SER H H 8.893 0.013 1 1300 294 294 SER C C 177.088 0.056 1 1301 294 294 SER CA C 62.944 0.045 1 1302 294 294 SER CB C 62.011 0.062 1 1303 294 294 SER N N 117.768 0.096 1 1304 295 295 GLU H H 7.439 0.008 1 1305 295 295 GLU C C 178.800 0.019 1 1306 295 295 GLU CA C 58.914 0.031 1 1307 295 295 GLU CB C 28.691 0.048 1 1308 295 295 GLU N N 123.365 0.065 1 1309 296 296 ILE H H 7.098 0.014 1 1310 296 296 ILE C C 179.989 0.024 1 1311 296 296 ILE CA C 64.461 0.056 1 1312 296 296 ILE CB C 37.785 0.012 1 1313 296 296 ILE N N 119.145 0.100 1 1314 297 297 PHE H H 8.975 0.007 1 1315 297 297 PHE C C 178.983 0.024 1 1316 297 297 PHE CA C 63.121 0.038 1 1317 297 297 PHE CB C 38.868 0.092 1 1318 297 297 PHE N N 117.147 0.038 1 1319 298 298 GLY H H 8.505 0.006 1 1320 298 298 GLY C C 174.716 0.024 1 1321 298 298 GLY CA C 45.538 0.040 1 1322 298 298 GLY N N 108.221 0.064 1 1323 299 299 GLN H H 7.025 0.006 1 1324 299 299 GLN C C 176.664 0.028 1 1325 299 299 GLN CA C 56.952 0.029 1 1326 299 299 GLN CB C 28.428 0.012 1 1327 299 299 GLN N N 116.889 0.032 1 1328 300 300 ARG H H 7.330 0.004 1 1329 300 300 ARG C C 174.738 0.018 1 1330 300 300 ARG CA C 55.694 0.017 1 1331 300 300 ARG CB C 33.239 0.048 1 1332 300 300 ARG N N 115.442 0.048 1 1333 301 301 TYR H H 8.129 0.004 1 1334 301 301 TYR C C 175.498 0.020 1 1335 301 301 TYR CA C 56.604 0.030 1 1336 301 301 TYR CB C 41.990 0.089 1 1337 301 301 TYR N N 117.895 0.048 1 1338 302 302 ARG H H 8.985 0.004 1 1339 302 302 ARG C C 175.525 0.026 1 1340 302 302 ARG CA C 56.041 0.037 1 1341 302 302 ARG CB C 29.881 0.059 1 1342 302 302 ARG N N 122.838 0.038 1 1343 303 303 LEU H H 8.374 0.006 1 1344 303 303 LEU C C 177.986 0.000 1 1345 303 303 LEU CA C 53.549 0.013 1 1346 303 303 LEU CB C 45.272 0.059 1 1347 303 303 LEU N N 121.624 0.033 1 1348 304 304 ILE C C 176.016 0.000 1 1349 304 304 ILE CA C 61.067 0.018 1 1350 304 304 ILE CB C 40.292 0.025 1 1351 305 305 VAL H H 8.705 0.006 1 1352 305 305 VAL C C 175.984 0.014 1 1353 305 305 VAL CA C 59.997 0.033 1 1354 305 305 VAL CB C 33.525 0.028 1 1355 305 305 VAL N N 123.440 0.039 1 1356 306 306 SER H H 8.791 0.008 1 1357 306 306 SER C C 173.620 0.015 1 1358 306 306 SER CA C 58.096 0.032 1 1359 306 306 SER CB C 65.025 0.046 1 1360 306 306 SER N N 113.799 0.103 1 1361 307 307 LYS H H 9.128 0.006 1 1362 307 307 LYS C C 178.212 0.043 1 1363 307 307 LYS CA C 56.169 0.018 1 1364 307 307 LYS CB C 32.398 0.037 1 1365 307 307 LYS N N 126.819 0.054 1 1366 308 308 THR H H 8.795 0.009 1 1367 308 308 THR C C 173.389 0.008 1 1368 308 308 THR CA C 61.362 0.046 1 1369 308 308 THR CB C 71.282 0.029 1 1370 308 308 THR N N 112.887 0.056 1 1371 309 309 LYS H H 7.917 0.005 1 1372 309 309 LYS C C 173.520 0.021 1 1373 309 309 LYS CA C 52.123 0.034 1 1374 309 309 LYS CB C 33.945 0.051 1 1375 309 309 LYS N N 121.418 0.048 1 1376 310 310 ASP H H 8.430 0.004 1 1377 310 310 ASP C C 176.844 0.017 1 1378 310 310 ASP CA C 53.163 0.027 1 1379 310 310 ASP CB C 40.417 0.051 1 1380 310 310 ASP N N 126.032 0.036 1 1381 311 311 LEU H H 7.336 0.004 1 1382 311 311 LEU C C 178.124 0.031 1 1383 311 311 LEU CA C 53.268 0.047 1 1384 311 311 LEU CB C 41.119 0.086 1 1385 311 311 LEU N N 127.939 0.032 1 1386 312 312 SER H H 8.973 0.005 1 1387 312 312 SER C C 175.908 0.019 1 1388 312 312 SER CA C 61.156 0.047 1 1389 312 312 SER CB C 63.071 0.086 1 1390 312 312 SER N N 120.069 0.070 1 1391 313 313 GLN H H 8.316 0.005 1 1392 313 313 GLN C C 176.014 0.010 1 1393 313 313 GLN CA C 55.310 0.018 1 1394 313 313 GLN CB C 28.471 0.017 1 1395 313 313 GLN N N 120.323 0.077 1 1396 314 314 ASP H H 8.060 0.004 1 1397 314 314 ASP C C 176.078 0.058 1 1398 314 314 ASP CA C 54.509 0.046 1 1399 314 314 ASP CB C 40.994 0.088 1 1400 314 314 ASP N N 121.816 0.074 1 1401 315 315 ASP H H 8.216 0.004 1 1402 315 315 ASP C C 176.598 0.027 1 1403 315 315 ASP CA C 54.244 0.040 1 1404 315 315 ASP CB C 40.728 0.042 1 1405 315 315 ASP N N 120.959 0.047 1 1406 316 316 CYS H H 8.398 0.004 1 1407 316 316 CYS C C 173.839 0.019 1 1408 316 316 CYS CA C 59.163 0.028 1 1409 316 316 CYS CB C 27.397 0.013 1 1410 316 316 CYS N N 117.938 0.059 1 1411 317 317 CYS H H 7.916 0.004 1 1412 317 317 CYS C C 178.796 0.012 1 1413 317 317 CYS CA C 59.548 0.011 1 1414 317 317 CYS CB C 28.738 0.057 1 1415 317 317 CYS N N 124.418 0.039 1 stop_ save_