data_6935 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Comparative NMR study on the impact of point mutations on protein stability of Pseudomonas mendocina lipase ; _BMRB_accession_number 6935 _BMRB_flat_file_name bmr6935.str _Entry_type original _Submission_date 2006-01-11 _Accession_date 2006-01-11 _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 Favier Adrien . . 2 Sibille Nathalie . . 3 'van Nuland' Nico A.J. . 4 Boelens Rolf . . 5 Ganshaw Grant . . 6 Bott Rick . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 "13C chemical shifts" 435 "15N chemical shifts" 235 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-15 update BMRB 'complete entry citation' 2006-08-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comparative NMR study on the impact of point mutations on protein stability of Pseudomonas mendocina lipase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16823035 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sibille Nathalie . . 2 Favier Adrien . . 3 Azuaga Ana I. . 4 Ganshaw Grant . . 5 Bott Rick . . 6 Bonvin Alexandre M.J.J. . 7 Boelens Rolf . . 8 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1915 _Page_last 1927 _Year 2006 _Details . loop_ _Keyword 'backbone assignment' 'H/D exchange' 'Industrial enzymes' NMR 'reduced spectral density mapping' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lipase WT' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'lipase WT' $WT e600 $EPP stop_ _System_molecular_weight 28000 _System_physical_state native _System_oligomer_state 'protein-inhibitor complex' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'hydrolyze a range of complex ester-linked triglycerides' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pseudomonas mendocina lipase enzyme' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 258 _Mol_residue_sequence ; APLPDTPGAPFPAVANFDRS GPYTVSSQSEGPSCRIYRPR DLGQGGVRHPVILWGNGTGA GPSTYAGLLSHWASHGFVVA AAETSNAGTGREMLACLDYL VRENDTPYGTYSGKLNTGRV GTSGHSQGGGGSIMAGQDTR VRTTAPIQPYTLGLGHDSAS QRRQQGPMFLMSGGGDTIAF PYLNAQPVYRRANVPVFWGE RRYVSHFEPVGSGGAYRGPS TAWFRFQLMDDQDARATFYG AQCSLCTSLLWSVERRGL ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 LEU 4 PRO 5 ASP 6 THR 7 PRO 8 GLY 9 ALA 10 PRO 11 PHE 12 PRO 13 ALA 14 VAL 15 ALA 16 ASN 17 PHE 18 ASP 19 ARG 20 SER 21 GLY 22 PRO 23 TYR 24 THR 25 VAL 26 SER 27 SER 28 GLN 29 SER 30 GLU 31 GLY 32 PRO 33 SER 34 CYS 35 ARG 36 ILE 37 TYR 38 ARG 39 PRO 40 ARG 41 ASP 42 LEU 43 GLY 44 GLN 45 GLY 46 GLY 47 VAL 48 ARG 49 HIS 50 PRO 51 VAL 52 ILE 53 LEU 54 TRP 55 GLY 56 ASN 57 GLY 58 THR 59 GLY 60 ALA 61 GLY 62 PRO 63 SER 64 THR 65 TYR 66 ALA 67 GLY 68 LEU 69 LEU 70 SER 71 HIS 72 TRP 73 ALA 74 SER 75 HIS 76 GLY 77 PHE 78 VAL 79 VAL 80 ALA 81 ALA 82 ALA 83 GLU 84 THR 85 SER 86 ASN 87 ALA 88 GLY 89 THR 90 GLY 91 ARG 92 GLU 93 MET 94 LEU 95 ALA 96 CYS 97 LEU 98 ASP 99 TYR 100 LEU 101 VAL 102 ARG 103 GLU 104 ASN 105 ASP 106 THR 107 PRO 108 TYR 109 GLY 110 THR 111 TYR 112 SER 113 GLY 114 LYS 115 LEU 116 ASN 117 THR 118 GLY 119 ARG 120 VAL 121 GLY 122 THR 123 SER 124 GLY 125 HIS 126 SER 127 GLN 128 GLY 129 GLY 130 GLY 131 GLY 132 SER 133 ILE 134 MET 135 ALA 136 GLY 137 GLN 138 ASP 139 THR 140 ARG 141 VAL 142 ARG 143 THR 144 THR 145 ALA 146 PRO 147 ILE 148 GLN 149 PRO 150 TYR 151 THR 152 LEU 153 GLY 154 LEU 155 GLY 156 HIS 157 ASP 158 SER 159 ALA 160 SER 161 GLN 162 ARG 163 ARG 164 GLN 165 GLN 166 GLY 167 PRO 168 MET 169 PHE 170 LEU 171 MET 172 SER 173 GLY 174 GLY 175 GLY 176 ASP 177 THR 178 ILE 179 ALA 180 PHE 181 PRO 182 TYR 183 LEU 184 ASN 185 ALA 186 GLN 187 PRO 188 VAL 189 TYR 190 ARG 191 ARG 192 ALA 193 ASN 194 VAL 195 PRO 196 VAL 197 PHE 198 TRP 199 GLY 200 GLU 201 ARG 202 ARG 203 TYR 204 VAL 205 SER 206 HIS 207 PHE 208 GLU 209 PRO 210 VAL 211 GLY 212 SER 213 GLY 214 GLY 215 ALA 216 TYR 217 ARG 218 GLY 219 PRO 220 SER 221 THR 222 ALA 223 TRP 224 PHE 225 ARG 226 PHE 227 GLN 228 LEU 229 MET 230 ASP 231 ASP 232 GLN 233 ASP 234 ALA 235 ARG 236 ALA 237 THR 238 PHE 239 TYR 240 GLY 241 ALA 242 GLN 243 CYS 244 SER 245 LEU 246 CYS 247 THR 248 SER 249 LEU 250 LEU 251 TRP 252 SER 253 VAL 254 GLU 255 ARG 256 ARG 257 GLY 258 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 BMRB 6832 PG 100.00 258 99.22 99.22 0.00e+00 PDB 2FX5 "Pseudomonas Mendocina Lipase" 100.00 258 100.00 100.00 0.00e+00 stop_ save_ ############# # Ligands # ############# save_EPP _Saveframe_category ligand _Mol_type non-polymer _Name_common "EPP (DIETHYL P-NITROPHENYL PHOSPHATE)" _BMRB_code . _PDB_code EPP _Molecular_mass 275.195 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 1 13:00:38 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N4 N4 N . 1 . ? O5 O5 O . -1 . ? O6 O6 O . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H123 H123 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H223 H223 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 SING P O1 ? ? SING P O2 ? ? SING P O3 ? ? DOUB P O4 ? ? SING O1 C11 ? ? SING O2 C21 ? ? SING O3 C1 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C12 H123 ? ? SING C21 C22 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C22 H223 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 N4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING N4 O5 ? ? DOUB N4 O6 ? ? 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 $WT 'Pseudomonas mendocina' 300 Bacteria . Pseudomonas mendocina 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 $WT 'recombinant technology' . . . . . 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 $WT 0.8 mM '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT 0.4 mM '[U-90% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.1 pH temperature 313 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC HNCA CBCACONH HNCACB HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'lipase WT' _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 2 2 PRO CA C 62.60 0.2 1 2 2 2 PRO CB C 31.92 0.2 1 3 3 3 LEU H H 8.50 0.015 1 4 3 3 LEU N N 121.57 0.2 1 5 4 4 PRO CA C 62.77 0.2 1 6 4 4 PRO CB C 31.97 0.2 1 7 5 5 ASP H H 8.37 0.015 1 8 5 5 ASP CA C 53.83 0.2 1 9 5 5 ASP CB C 41.31 0.2 1 10 5 5 ASP N N 123.18 0.2 1 11 6 6 THR H H 8.25 0.015 1 12 6 6 THR N N 117.37 0.2 1 13 7 7 PRO CA C 62.62 0.2 1 14 7 7 PRO CB C 32.28 0.2 1 15 8 8 GLY H H 7.80 0.015 1 16 8 8 GLY CA C 43.82 0.2 1 17 8 8 GLY N N 108.64 0.2 1 18 9 9 ALA H H 7.41 0.015 1 19 9 9 ALA N N 128.04 0.2 1 20 10 10 PRO CA C 62.60 0.2 1 21 10 10 PRO CB C 31.92 0.2 1 22 11 11 PHE H H 8.59 0.015 1 23 11 11 PHE N N 120.92 0.2 1 24 12 12 PRO CA C 62.80 0.2 1 25 12 12 PRO CB C 32.40 0.2 1 26 13 13 ALA H H 8.25 0.015 1 27 13 13 ALA CA C 52.00 0.2 1 28 13 13 ALA CB C 20.18 0.2 1 29 13 13 ALA N N 121.03 0.2 1 30 14 14 VAL H H 8.81 0.015 1 31 14 14 VAL CA C 59.18 0.2 1 32 14 14 VAL CB C 34.78 0.2 1 33 14 14 VAL N N 113.33 0.2 1 34 15 15 ALA H H 8.43 0.015 1 35 15 15 ALA CA C 52.91 0.2 1 36 15 15 ALA CB C 19.49 0.2 1 37 15 15 ALA N N 122.69 0.2 1 38 16 16 ASN H H 7.11 0.015 1 39 16 16 ASN CA C 52.11 0.2 1 40 16 16 ASN CB C 40.89 0.2 1 41 16 16 ASN N N 112.19 0.2 1 42 17 17 PHE H H 8.63 0.015 1 43 17 17 PHE CA C 58.91 0.2 1 44 17 17 PHE CB C 39.12 0.2 1 45 17 17 PHE N N 122.62 0.2 1 46 18 18 ASP H H 8.77 0.015 1 47 18 18 ASP CA C 54.25 0.2 1 48 18 18 ASP CB C 42.02 0.2 1 49 18 18 ASP N N 115.85 0.2 1 50 19 19 ARG H H 7.49 0.015 1 51 19 19 ARG CA C 54.04 0.2 1 52 19 19 ARG CB C 33.01 0.2 1 53 19 19 ARG N N 118.74 0.2 1 54 20 20 SER H H 8.63 0.015 1 55 20 20 SER CA C 60.28 0.2 1 56 20 20 SER CB C 63.66 0.2 1 57 20 20 SER N N 117.81 0.2 1 58 21 21 GLY H H 8.53 0.015 1 59 21 21 GLY N N 111.92 0.2 1 60 22 22 PRO CA C 63.72 0.2 1 61 22 22 PRO CB C 32.45 0.2 1 62 23 23 TYR H H 8.30 0.015 1 63 23 23 TYR CA C 58.03 0.2 1 64 23 23 TYR CB C 38.32 0.2 1 65 23 23 TYR N N 119.14 0.2 1 66 24 24 THR H H 8.43 0.015 1 67 24 24 THR CA C 62.73 0.2 1 68 24 24 THR CB C 69.60 0.2 1 69 24 24 THR N N 118.75 0.2 1 70 25 25 VAL H H 8.60 0.015 1 71 25 25 VAL CA C 61.16 0.2 1 72 25 25 VAL N N 115.44 0.2 1 73 26 26 SER H H 9.19 0.015 1 74 26 26 SER CA C 57.00 0.2 1 75 26 26 SER CB C 66.40 0.2 1 76 26 26 SER N N 114.88 0.2 1 77 27 27 SER H H 8.03 0.015 1 78 27 27 SER CA C 56.66 0.2 1 79 27 27 SER CB C 66.50 0.2 1 80 27 27 SER N N 113.61 0.2 1 81 28 28 GLN H H 7.75 0.015 1 82 28 28 GLN CA C 54.97 0.2 1 83 28 28 GLN CB C 31.88 0.2 1 84 28 28 GLN N N 118.28 0.2 1 85 29 29 SER H H 8.73 0.015 1 86 29 29 SER CA C 58.22 0.2 1 87 29 29 SER CB C 62.78 0.2 1 88 29 29 SER N N 120.37 0.2 1 89 30 30 GLU H H 9.09 0.015 1 90 30 30 GLU CA C 54.97 0.2 1 91 30 30 GLU CB C 33.41 0.2 1 92 30 30 GLU N N 124.49 0.2 1 93 31 31 GLY H H 8.32 0.015 1 94 31 31 GLY N N 106.99 0.2 1 95 32 32 PRO CA C 61.28 0.2 1 96 32 32 PRO CB C 27.94 0.2 1 97 33 33 SER H H 8.20 0.015 1 98 33 33 SER CA C 58.11 0.2 1 99 33 33 SER CB C 61.00 0.2 1 100 33 33 SER N N 113.91 0.2 1 101 34 34 CYS H H 7.28 0.015 1 102 34 34 CYS CA C 54.06 0.2 1 103 34 34 CYS CB C 45.64 0.2 1 104 34 34 CYS N N 116.89 0.2 1 105 35 35 ARG H H 9.95 0.015 1 106 35 35 ARG CA C 54.71 0.2 1 107 35 35 ARG CB C 30.68 0.2 1 108 35 35 ARG N N 126.79 0.2 1 109 36 36 ILE H H 8.73 0.015 1 110 36 36 ILE CA C 58.98 0.2 1 111 36 36 ILE CB C 37.86 0.2 1 112 36 36 ILE N N 128.32 0.2 1 113 37 37 TYR H H 9.76 0.015 1 114 37 37 TYR CA C 56.43 0.2 1 115 37 37 TYR CB C 40.34 0.2 1 116 37 37 TYR N N 129.41 0.2 1 117 38 38 ARG H H 8.88 0.015 1 118 38 38 ARG N N 116.77 0.2 1 119 39 39 PRO CA C 62.72 0.2 1 120 39 39 PRO CB C 33.53 0.2 1 121 40 40 ARG H H 8.75 0.015 1 122 40 40 ARG CA C 58.86 0.2 1 123 40 40 ARG CB C 30.64 0.2 1 124 40 40 ARG N N 125.86 0.2 1 125 41 41 ASP H H 8.47 0.015 1 126 41 41 ASP CA C 51.88 0.2 1 127 41 41 ASP CB C 40.81 0.2 1 128 41 41 ASP N N 118.88 0.2 1 129 42 42 LEU H H 7.97 0.015 1 130 42 42 LEU CA C 54.94 0.2 1 131 42 42 LEU CB C 43.73 0.2 1 132 42 42 LEU N N 121.78 0.2 1 133 43 43 GLY H H 12.67 0.015 1 134 43 43 GLY CA C 45.06 0.2 1 135 43 43 GLY N N 115.97 0.2 1 136 44 44 GLN H H 7.87 0.015 1 137 44 44 GLN CA C 57.76 0.2 1 138 44 44 GLN CB C 29.22 0.2 1 139 44 44 GLN N N 121.77 0.2 1 140 45 45 GLY H H 9.21 0.015 1 141 45 45 GLY CA C 45.97 0.2 1 142 45 45 GLY N N 115.28 0.2 1 143 46 46 GLY H H 8.31 0.015 1 144 46 46 GLY CA C 45.33 0.2 1 145 46 46 GLY N N 105.90 0.2 1 146 47 47 VAL H H 6.40 0.015 1 147 47 47 VAL CA C 61.06 0.2 1 148 47 47 VAL CB C 32.24 0.2 1 149 47 47 VAL N N 114.88 0.2 1 150 48 48 ARG H H 8.11 0.015 1 151 48 48 ARG CA C 54.78 0.2 1 152 48 48 ARG CB C 32.65 0.2 1 153 48 48 ARG N N 117.48 0.2 1 154 49 49 HIS H H 8.64 0.015 1 155 49 49 HIS N N 123.12 0.2 1 156 50 50 PRO CA C 61.81 0.2 1 157 50 50 PRO CB C 33.88 0.2 1 158 51 51 VAL H H 8.04 0.015 1 159 51 51 VAL CA C 60.38 0.2 1 160 51 51 VAL CB C 36.27 0.2 1 161 51 51 VAL N N 118.15 0.2 1 162 52 52 ILE H H 8.76 0.015 1 163 52 52 ILE CA C 58.95 0.2 1 164 52 52 ILE CB C 41.96 0.2 1 165 52 52 ILE N N 123.94 0.2 1 166 53 53 LEU H H 8.68 0.015 1 167 53 53 LEU CA C 52.22 0.2 1 168 53 53 LEU CB C 43.63 0.2 1 169 53 53 LEU N N 124.88 0.2 1 170 54 54 TRP H H 8.85 0.015 1 171 54 54 TRP CA C 55.66 0.2 1 172 54 54 TRP CB C 32.75 0.2 1 173 54 54 TRP N N 122.60 0.2 1 174 55 55 GLY H H 7.16 0.015 1 175 55 55 GLY CA C 43.71 0.2 1 176 55 55 GLY N N 114.22 0.2 1 177 56 56 ASN H H 9.24 0.015 1 178 56 56 ASN CA C 53.98 0.2 1 179 56 56 ASN CB C 41.85 0.2 1 180 56 56 ASN N N 122.68 0.2 1 181 57 57 GLY H H 7.34 0.015 1 182 57 57 GLY CA C 45.60 0.2 1 183 57 57 GLY N N 106.72 0.2 1 184 58 58 THR H H 9.14 0.015 1 185 58 58 THR CA C 66.30 0.2 1 186 58 58 THR N N 117.31 0.2 1 187 59 59 GLY H H 8.68 0.015 1 188 59 59 GLY CA C 45.78 0.2 1 189 59 59 GLY N N 114.85 0.2 1 190 60 60 ALA H H 8.15 0.015 1 191 60 60 ALA CA C 50.83 0.2 1 192 60 60 ALA CB C 22.05 0.2 1 193 60 60 ALA N N 123.94 0.2 1 194 61 61 GLY H H 7.61 0.015 1 195 61 61 GLY N N 105.08 0.2 1 196 62 62 PRO CA C 65.63 0.2 1 197 62 62 PRO CB C 32.61 0.2 1 198 63 63 SER H H 8.19 0.015 1 199 63 63 SER CA C 61.09 0.2 1 200 63 63 SER CB C 62.56 0.2 1 201 63 63 SER N N 108.36 0.2 1 202 64 64 THR H H 8.10 0.015 1 203 64 64 THR CA C 66.16 0.2 1 204 64 64 THR CB C 68.79 0.2 1 205 64 64 THR N N 120.86 0.2 1 206 65 65 TYR H H 7.85 0.015 1 207 65 65 TYR CA C 55.41 0.2 1 208 65 65 TYR CB C 38.32 0.2 1 209 65 65 TYR N N 119.05 0.2 1 210 66 66 ALA H H 7.12 0.015 1 211 66 66 ALA CA C 55.70 0.2 1 212 66 66 ALA CB C 19.68 0.2 1 213 66 66 ALA N N 121.27 0.2 1 214 67 67 GLY H H 7.79 0.015 1 215 67 67 GLY CA C 47.22 0.2 1 216 67 67 GLY N N 107.00 0.2 1 217 68 68 LEU H H 7.52 0.015 1 218 68 68 LEU CA C 57.19 0.2 1 219 68 68 LEU CB C 41.81 0.2 1 220 68 68 LEU N N 126.58 0.2 1 221 69 69 LEU H H 7.31 0.015 1 222 69 69 LEU CA C 57.56 0.2 1 223 69 69 LEU CB C 38.23 0.2 1 224 69 69 LEU N N 116.27 0.2 1 225 70 70 SER H H 8.09 0.015 1 226 70 70 SER CA C 62.00 0.2 1 227 70 70 SER CB C 63.20 0.2 1 228 70 70 SER N N 112.42 0.2 1 229 71 71 HIS H H 7.64 0.015 1 230 71 71 HIS CA C 60.25 0.2 1 231 71 71 HIS CB C 30.11 0.2 1 232 71 71 HIS N N 123.96 0.2 1 233 72 72 TRP H H 8.39 0.015 1 234 72 72 TRP CA C 59.16 0.2 1 235 72 72 TRP CB C 28.89 0.2 1 236 72 72 TRP N N 121.88 0.2 1 237 73 73 ALA H H 8.17 0.015 1 238 73 73 ALA CA C 54.36 0.2 1 239 73 73 ALA CB C 17.80 0.2 1 240 73 73 ALA N N 123.12 0.2 1 241 74 74 SER H H 8.74 0.015 1 242 74 74 SER CA C 61.24 0.2 1 243 74 74 SER CB C 62.95 0.2 1 244 74 74 SER N N 117.22 0.2 1 245 75 75 HIS H H 7.80 0.015 1 246 75 75 HIS CA C 59.98 0.2 1 247 75 75 HIS CB C 32.85 0.2 1 248 75 75 HIS N N 119.67 0.2 1 249 76 76 GLY H H 8.23 0.015 1 250 76 76 GLY CA C 45.14 0.2 1 251 76 76 GLY N N 105.09 0.2 1 252 77 77 PHE H H 7.24 0.015 1 253 77 77 PHE CA C 58.95 0.2 1 254 77 77 PHE CB C 39.67 0.2 1 255 77 77 PHE N N 118.82 0.2 1 256 78 78 VAL H H 8.44 0.015 1 257 78 78 VAL CA C 63.26 0.2 1 258 78 78 VAL CB C 31.72 0.2 1 259 78 78 VAL N N 119.82 0.2 1 260 79 79 VAL H H 9.33 0.015 1 261 79 79 VAL CA C 59.98 0.2 1 262 79 79 VAL CB C 33.26 0.2 1 263 79 79 VAL N N 128.59 0.2 1 264 80 80 ALA H H 9.65 0.015 1 265 80 80 ALA CA C 49.63 0.2 1 266 80 80 ALA CB C 20.86 0.2 1 267 80 80 ALA N N 128.86 0.2 1 268 81 81 ALA H H 9.49 0.015 1 269 81 81 ALA CA C 49.63 0.2 1 270 81 81 ALA CB C 20.98 0.2 1 271 81 81 ALA N N 126.40 0.2 1 272 82 82 ALA H H 8.37 0.015 1 273 82 82 ALA CA C 53.18 0.2 1 274 82 82 ALA CB C 18.09 0.2 1 275 82 82 ALA N N 127.50 0.2 1 276 83 83 GLU H H 8.67 0.015 1 277 83 83 GLU CA C 58.95 0.2 1 278 83 83 GLU CB C 29.76 0.2 1 279 83 83 GLU N N 123.94 0.2 1 280 84 84 THR H H 8.10 0.015 1 281 84 84 THR CA C 61.62 0.2 1 282 84 84 THR CB C 67.79 0.2 1 283 84 84 THR N N 110.82 0.2 1 284 85 85 SER H H 8.38 0.015 1 285 85 85 SER CA C 58.52 0.2 1 286 85 85 SER CB C 64.36 0.2 1 287 85 85 SER N N 122.30 0.2 1 288 86 86 ASN H H 8.76 0.015 1 289 86 86 ASN CA C 52.42 0.2 1 290 86 86 ASN CB C 40.45 0.2 1 291 86 86 ASN N N 124.50 0.2 1 292 87 87 ALA H H 9.55 0.015 1 293 87 87 ALA CA C 52.55 0.2 1 294 87 87 ALA CB C 19.95 0.2 1 295 87 87 ALA N N 123.94 0.2 1 296 88 88 GLY H H 9.76 0.015 1 297 88 88 GLY CA C 47.37 0.2 1 298 88 88 GLY N N 110.28 0.2 1 299 89 89 THR H H 9.41 0.015 1 300 89 89 THR CA C 64.06 0.2 1 301 89 89 THR CB C 70.89 0.2 1 302 89 89 THR N N 110.55 0.2 1 303 90 90 GLY H H 8.03 0.015 1 304 90 90 GLY CA C 46.07 0.2 1 305 90 90 GLY N N 108.09 0.2 1 306 91 91 ARG H H 7.82 0.015 1 307 91 91 ARG CA C 60.44 0.2 1 308 91 91 ARG CB C 30.19 0.2 1 309 91 91 ARG N N 119.57 0.2 1 310 92 92 GLU H H 9.17 0.015 1 311 92 92 GLU CA C 60.40 0.2 1 312 92 92 GLU CB C 27.05 0.2 1 313 92 92 GLU N N 119.38 0.2 1 314 93 93 MET H H 7.46 0.015 1 315 93 93 MET CA C 59.79 0.2 1 316 93 93 MET CB C 34.49 0.2 1 317 93 93 MET N N 119.10 0.2 1 318 94 94 LEU H H 7.74 0.015 1 319 94 94 LEU CA C 57.30 0.2 1 320 94 94 LEU CB C 41.54 0.2 1 321 94 94 LEU N N 118.11 0.2 1 322 95 95 ALA H H 8.24 0.015 1 323 95 95 ALA CA C 55.05 0.2 1 324 95 95 ALA CB C 17.44 0.2 1 325 95 95 ALA N N 123.11 0.2 1 326 96 96 CYS H H 7.44 0.015 1 327 96 96 CYS CA C 58.14 0.2 1 328 96 96 CYS CB C 41.24 0.2 1 329 96 96 CYS N N 114.94 0.2 1 330 97 97 LEU H H 7.46 0.015 1 331 97 97 LEU CA C 58.03 0.2 1 332 97 97 LEU CB C 40.12 0.2 1 333 97 97 LEU N N 121.48 0.2 1 334 98 98 ASP H H 8.51 0.015 1 335 98 98 ASP CA C 57.95 0.2 1 336 98 98 ASP CB C 40.18 0.2 1 337 98 98 ASP N N 119.21 0.2 1 338 99 99 TYR H H 7.47 0.015 1 339 99 99 TYR CA C 60.30 0.2 1 340 99 99 TYR CB C 38.26 0.2 1 341 99 99 TYR N N 119.11 0.2 1 342 100 100 LEU H H 7.52 0.015 1 343 100 100 LEU CA C 57.63 0.2 1 344 100 100 LEU CB C 41.49 0.2 1 345 100 100 LEU N N 119.57 0.2 1 346 101 101 VAL H H 8.84 0.015 1 347 101 101 VAL CA C 66.70 0.2 1 348 101 101 VAL CB C 31.81 0.2 1 349 101 101 VAL N N 119.11 0.2 1 350 102 102 ARG H H 7.43 0.015 1 351 102 102 ARG CA C 59.02 0.2 1 352 102 102 ARG CB C 30.07 0.2 1 353 102 102 ARG N N 118.31 0.2 1 354 103 103 GLU H H 8.19 0.015 1 355 103 103 GLU CA C 58.64 0.2 1 356 103 103 GLU CB C 29.29 0.2 1 357 103 103 GLU N N 119.14 0.2 1 358 104 104 ASN H H 8.16 0.015 1 359 104 104 ASN CA C 55.20 0.2 1 360 104 104 ASN CB C 40.77 0.2 1 361 104 104 ASN N N 117.67 0.2 1 362 105 105 ASP H H 7.29 0.015 1 363 105 105 ASP CA C 54.72 0.2 1 364 105 105 ASP CB C 41.89 0.2 1 365 105 105 ASP N N 116.25 0.2 1 366 106 106 THR H H 7.33 0.015 1 367 106 106 THR N N 117.93 0.2 1 368 107 107 PRO CA C 64.03 0.2 1 369 107 107 PRO CB C 31.88 0.2 1 370 108 108 TYR H H 7.81 0.015 1 371 108 108 TYR CA C 57.38 0.2 1 372 108 108 TYR CB C 37.87 0.2 1 373 108 108 TYR N N 113.74 0.2 1 374 109 109 GLY H H 8.42 0.015 1 375 109 109 GLY CA C 44.30 0.2 1 376 109 109 GLY N N 110.00 0.2 1 377 110 110 THR H H 8.57 0.015 1 378 110 110 THR CA C 66.20 0.2 1 379 110 110 THR CB C 70.04 0.2 1 380 110 110 THR N N 116.75 0.2 1 381 111 111 TYR H H 8.57 0.015 1 382 111 111 TYR CA C 58.64 0.2 1 383 111 111 TYR CB C 38.84 0.2 1 384 111 111 TYR N N 114.08 0.2 1 385 112 112 SER H H 6.87 0.015 1 386 112 112 SER CA C 59.48 0.2 1 387 112 112 SER CB C 63.26 0.2 1 388 112 112 SER N N 113.56 0.2 1 389 113 113 GLY H H 9.14 0.015 1 390 113 113 GLY CA C 46.94 0.2 1 391 113 113 GLY N N 117.84 0.2 1 392 114 114 LYS H H 8.63 0.015 1 393 114 114 LYS CA C 55.01 0.2 1 394 114 114 LYS CB C 34.98 0.2 1 395 114 114 LYS N N 115.11 0.2 1 396 115 115 LEU H H 8.51 0.015 1 397 115 115 LEU CA C 52.72 0.2 1 398 115 115 LEU CB C 43.90 0.2 1 399 115 115 LEU N N 116.22 0.2 1 400 116 116 ASN H H 8.41 0.015 1 401 116 116 ASN CA C 50.01 0.2 1 402 116 116 ASN CB C 37.35 0.2 1 403 116 116 ASN N N 119.28 0.2 1 404 117 117 THR H H 8.49 0.015 1 405 117 117 THR CA C 62.42 0.2 1 406 117 117 THR CB C 67.14 0.2 1 407 117 117 THR N N 110.00 0.2 1 408 118 118 GLY H H 8.06 0.015 1 409 118 118 GLY CA C 46.11 0.2 1 410 118 118 GLY N N 106.72 0.2 1 411 119 119 ARG H H 7.52 0.015 1 412 119 119 ARG CA C 54.31 0.2 1 413 119 119 ARG CB C 32.33 0.2 1 414 119 119 ARG N N 121.91 0.2 1 415 120 120 VAL H H 8.02 0.015 1 416 120 120 VAL CA C 59.82 0.2 1 417 120 120 VAL CB C 34.82 0.2 1 418 120 120 VAL N N 122.60 0.2 1 419 121 121 GLY H H 9.15 0.015 1 420 121 121 GLY CA C 43.22 0.2 1 421 121 121 GLY N N 113.77 0.2 1 422 122 122 THR H H 8.23 0.015 1 423 122 122 THR CA C 58.83 0.2 1 424 122 122 THR CB C 71.10 0.2 1 425 122 122 THR N N 107.82 0.2 1 426 123 123 SER H H 9.26 0.015 1 427 123 123 SER CA C 56.23 0.2 1 428 123 123 SER CB C 65.43 0.2 1 429 123 123 SER N N 114.38 0.2 1 430 124 124 GLY H H 7.38 0.015 1 431 124 124 GLY CA C 45.20 0.2 1 432 124 124 GLY N N 111.10 0.2 1 433 125 125 HIS H H 6.30 0.015 1 434 125 125 HIS CA C 50.95 0.2 1 435 125 125 HIS CB C 34.97 0.2 1 436 125 125 HIS N N 116.81 0.2 1 437 126 126 SER H H 8.00 0.015 1 438 126 126 SER CA C 57.61 0.2 1 439 126 126 SER CB C 62.28 0.2 1 440 126 126 SER N N 123.67 0.2 1 441 127 127 GLN H H 10.64 0.015 1 442 127 127 GLN CA C 60.48 0.2 1 443 127 127 GLN CB C 28.07 0.2 1 444 127 127 GLN N N 134.00 0.2 1 445 128 128 GLY H H 7.81 0.015 1 446 128 128 GLY CA C 46.77 0.2 1 447 128 128 GLY N N 108.91 0.2 1 448 129 129 GLY H H 6.80 0.015 1 449 129 129 GLY CA C 46.58 0.2 1 450 129 129 GLY N N 110.55 0.2 1 451 130 130 GLY H H 8.16 0.015 1 452 130 130 GLY CA C 48.91 0.2 1 453 130 130 GLY N N 113.01 0.2 1 454 131 131 GLY H H 8.88 0.015 1 455 131 131 GLY CA C 47.22 0.2 1 456 131 131 GLY N N 110.55 0.2 1 457 132 132 SER H H 7.96 0.015 1 458 132 132 SER CA C 62.35 0.2 1 459 132 132 SER CB C 62.60 0.2 1 460 132 132 SER N N 117.68 0.2 1 461 133 133 ILE H H 7.09 0.015 1 462 133 133 ILE CA C 64.98 0.2 1 463 133 133 ILE CB C 38.34 0.2 1 464 133 133 ILE N N 123.39 0.2 1 465 134 134 MET H H 8.38 0.015 1 466 134 134 MET CA C 57.61 0.2 1 467 134 134 MET CB C 31.60 0.2 1 468 134 134 MET N N 121.04 0.2 1 469 135 135 ALA H H 9.30 0.015 1 470 135 135 ALA CA C 54.10 0.2 1 471 135 135 ALA CB C 18.41 0.2 1 472 135 135 ALA N N 121.48 0.2 1 473 136 136 GLY H H 7.57 0.015 1 474 136 136 GLY CA C 45.46 0.2 1 475 136 136 GLY N N 105.63 0.2 1 476 137 137 GLN H H 6.92 0.015 1 477 137 137 GLN CA C 56.12 0.2 1 478 137 137 GLN CB C 32.72 0.2 1 479 137 137 GLN N N 114.12 0.2 1 480 138 138 ASP H H 7.86 0.015 1 481 138 138 ASP CA C 54.71 0.2 1 482 138 138 ASP CB C 44.42 0.2 1 483 138 138 ASP N N 122.15 0.2 1 484 139 139 THR H H 8.15 0.015 1 485 139 139 THR CA C 64.07 0.2 1 486 139 139 THR CB C 69.30 0.2 1 487 139 139 THR N N 116.26 0.2 1 488 140 140 ARG H H 9.31 0.015 1 489 140 140 ARG CA C 56.92 0.2 1 490 140 140 ARG CB C 31.23 0.2 1 491 140 140 ARG N N 119.22 0.2 1 492 141 141 VAL H H 8.08 0.015 1 493 141 141 VAL CA C 63.84 0.2 1 494 141 141 VAL CB C 32.15 0.2 1 495 141 141 VAL N N 121.45 0.2 1 496 142 142 ARG H H 8.87 0.015 1 497 142 142 ARG CA C 55.28 0.2 1 498 142 142 ARG CB C 31.64 0.2 1 499 142 142 ARG N N 123.40 0.2 1 500 143 143 THR H H 7.50 0.015 1 501 143 143 THR CA C 60.13 0.2 1 502 143 143 THR CB C 68.14 0.2 1 503 143 143 THR N N 111.10 0.2 1 504 144 144 THR H H 8.18 0.015 1 505 144 144 THR CA C 60.44 0.2 1 506 144 144 THR CB C 73.45 0.2 1 507 144 144 THR N N 116.04 0.2 1 508 145 145 ALA H H 8.58 0.015 1 509 145 145 ALA N N 120.61 0.2 1 510 146 146 PRO CA C 62.77 0.2 1 511 146 146 PRO CB C 31.48 0.2 1 512 147 147 ILE H H 8.18 0.015 1 513 147 147 ILE CA C 60.59 0.2 1 514 147 147 ILE CB C 39.43 0.2 1 515 147 147 ILE N N 121.81 0.2 1 516 148 148 GLN H H 6.42 0.015 1 517 148 148 GLN N N 114.63 0.2 1 518 149 149 PRO CA C 62.33 0.2 1 519 149 149 PRO CB C 31.74 0.2 1 520 150 150 TYR H H 6.68 0.015 1 521 150 150 TYR CA C 55.36 0.2 1 522 150 150 TYR CB C 40.60 0.2 1 523 150 150 TYR N N 119.70 0.2 1 524 151 151 THR H H 8.79 0.015 1 525 151 151 THR CA C 58.86 0.2 1 526 151 151 THR CB C 68.73 0.2 1 527 151 151 THR N N 115.21 0.2 1 528 152 152 LEU H H 5.37 0.015 1 529 152 152 LEU CA C 54.63 0.2 1 530 152 152 LEU CB C 41.96 0.2 1 531 152 152 LEU N N 118.41 0.2 1 532 153 153 GLY H H 6.37 0.015 1 533 153 153 GLY CA C 45.45 0.2 1 534 153 153 GLY N N 104.54 0.2 1 535 154 154 LEU H H 9.41 0.015 1 536 154 154 LEU CA C 55.39 0.2 1 537 154 154 LEU CB C 39.40 0.2 1 538 154 154 LEU N N 121.76 0.2 1 539 155 155 GLY H H 8.02 0.015 1 540 155 155 GLY CA C 44.30 0.2 1 541 155 155 GLY N N 103.17 0.2 1 542 156 156 HIS H H 6.91 0.015 1 543 156 156 HIS CA C 59.29 0.2 1 544 156 156 HIS CB C 29.75 0.2 1 545 156 156 HIS N N 117.79 0.2 1 546 157 157 ASP H H 7.35 0.015 1 547 157 157 ASP CA C 51.77 0.2 1 548 157 157 ASP CB C 42.05 0.2 1 549 157 157 ASP N N 127.13 0.2 1 550 158 158 SER H H 9.22 0.015 1 551 158 158 SER CA C 60.97 0.2 1 552 158 158 SER CB C 62.88 0.2 1 553 158 158 SER N N 123.67 0.2 1 554 159 159 ALA H H 8.32 0.015 1 555 159 159 ALA CA C 54.77 0.2 1 556 159 159 ALA CB C 17.74 0.2 1 557 159 159 ALA N N 125.86 0.2 1 558 160 160 SER H H 7.98 0.015 1 559 160 160 SER CA C 61.58 0.2 1 560 160 160 SER CB C 64.22 0.2 1 561 160 160 SER N N 112.39 0.2 1 562 161 161 GLN H H 7.42 0.015 1 563 161 161 GLN CA C 57.92 0.2 1 564 161 161 GLN CB C 28.12 0.2 1 565 161 161 GLN N N 122.85 0.2 1 566 162 162 ARG H H 6.89 0.015 1 567 162 162 ARG CA C 54.55 0.2 1 568 162 162 ARG CB C 30.19 0.2 1 569 162 162 ARG N N 110.00 0.2 1 570 163 163 ARG H H 7.23 0.015 1 571 163 163 ARG CA C 55.00 0.2 1 572 163 163 ARG CB C 31.20 0.2 1 573 163 163 ARG N N 120.37 0.2 1 574 164 164 GLN H H 8.58 0.015 1 575 164 164 GLN CA C 54.90 0.2 1 576 164 164 GLN CB C 32.08 0.2 1 577 164 164 GLN N N 117.82 0.2 1 578 165 165 GLN H H 7.79 0.015 1 579 165 165 GLN CA C 55.54 0.2 1 580 165 165 GLN CB C 29.53 0.2 1 581 165 165 GLN N N 117.28 0.2 1 582 166 166 GLY H H 7.86 0.015 1 583 166 166 GLY N N 108.64 0.2 1 584 168 168 MET CA C 54.17 0.2 1 585 168 168 MET CB C 37.86 0.2 1 586 169 169 PHE H H 8.30 0.015 1 587 169 169 PHE CA C 51.60 0.2 1 588 169 169 PHE CB C 33.60 0.2 1 589 169 169 PHE N N 126.68 0.2 1 590 170 170 LEU H H 8.78 0.015 1 591 170 170 LEU CA C 54.06 0.2 1 592 170 170 LEU CB C 44.76 0.2 1 593 170 170 LEU N N 125.86 0.2 1 594 171 171 MET H H 8.06 0.015 1 595 171 171 MET CA C 53.75 0.2 1 596 171 171 MET CB C 38.60 0.2 1 597 171 171 MET N N 125.06 0.2 1 598 172 172 SER H H 9.07 0.015 1 599 172 172 SER CA C 57.42 0.2 1 600 172 172 SER CB C 65.75 0.2 1 601 172 172 SER N N 113.74 0.2 1 602 173 173 GLY H H 9.58 0.015 1 603 173 173 GLY CA C 45.51 0.2 1 604 173 173 GLY N N 114.65 0.2 1 605 174 174 GLY H H 9.30 0.015 1 606 174 174 GLY CA C 47.14 0.2 1 607 174 174 GLY N N 111.92 0.2 1 608 175 175 GLY H H 8.13 0.015 1 609 175 175 GLY CA C 45.00 0.2 1 610 175 175 GLY N N 107.36 0.2 1 611 176 176 ASP H H 7.24 0.015 1 612 176 176 ASP CA C 54.28 0.2 1 613 176 176 ASP CB C 41.38 0.2 1 614 176 176 ASP N N 120.12 0.2 1 615 177 177 THR H H 8.15 0.015 1 616 177 177 THR CA C 61.60 0.2 1 617 177 177 THR CB C 68.90 0.2 1 618 177 177 THR N N 115.97 0.2 1 619 178 178 ILE H H 8.18 0.015 1 620 178 178 ILE CA C 61.55 0.2 1 621 178 178 ILE CB C 38.30 0.2 1 622 178 178 ILE N N 125.13 0.2 1 623 179 179 ALA H H 8.92 0.015 1 624 179 179 ALA N N 121.37 0.2 1 625 181 181 PRO CA C 61.83 0.2 1 626 181 181 PRO CB C 33.75 0.2 1 627 182 182 TYR H H 8.05 0.015 1 628 182 182 TYR CA C 60.38 0.2 1 629 182 182 TYR CB C 36.85 0.2 1 630 182 182 TYR N N 118.10 0.2 1 631 183 183 LEU H H 6.23 0.015 1 632 183 183 LEU CA C 54.94 0.2 1 633 183 183 LEU CB C 44.90 0.2 1 634 183 183 LEU N N 113.69 0.2 1 635 184 184 ASN H H 7.54 0.015 1 636 184 184 ASN CA C 54.98 0.2 1 637 184 184 ASN CB C 43.76 0.2 1 638 184 184 ASN N N 112.46 0.2 1 639 185 185 ALA H H 8.41 0.015 1 640 185 185 ALA CA C 52.84 0.2 1 641 185 185 ALA CB C 19.38 0.2 1 642 185 185 ALA N N 120.37 0.2 1 643 186 186 GLN H H 7.71 0.015 1 644 186 186 GLN N N 118.85 0.2 1 645 187 187 PRO CA C 65.91 0.2 1 646 187 187 PRO CB C 31.00 0.2 1 647 188 188 VAL H H 6.13 0.015 1 648 188 188 VAL CA C 64.88 0.2 1 649 188 188 VAL CB C 30.75 0.2 1 650 188 188 VAL N N 114.65 0.2 1 651 189 189 TYR H H 7.02 0.015 1 652 189 189 TYR CA C 61.20 0.2 1 653 189 189 TYR CB C 38.80 0.2 1 654 189 189 TYR N N 117.33 0.2 1 655 190 190 ARG H H 7.82 0.015 1 656 190 190 ARG CA C 58.53 0.2 1 657 190 190 ARG CB C 30.43 0.2 1 658 190 190 ARG N N 115.19 0.2 1 659 191 191 ARG H H 7.74 0.015 1 660 191 191 ARG CA C 57.30 0.2 1 661 191 191 ARG CB C 32.36 0.2 1 662 191 191 ARG N N 116.33 0.2 1 663 192 192 ALA H H 7.54 0.015 1 664 192 192 ALA CA C 53.22 0.2 1 665 192 192 ALA CB C 18.04 0.2 1 666 192 192 ALA N N 119.52 0.2 1 667 193 193 ASN H H 8.99 0.015 1 668 193 193 ASN CA C 54.40 0.2 1 669 193 193 ASN CB C 37.68 0.2 1 670 193 193 ASN N N 117.45 0.2 1 671 194 194 VAL H H 6.66 0.015 1 672 194 194 VAL N N 112.07 0.2 1 673 196 196 VAL CA C 59.25 0.2 1 674 196 196 VAL CB C 35.62 0.2 1 675 197 197 PHE H H 9.16 0.015 1 676 197 197 PHE CA C 56.04 0.2 1 677 197 197 PHE CB C 40.69 0.2 1 678 197 197 PHE N N 129.35 0.2 1 679 198 198 TRP H H 9.71 0.015 1 680 198 198 TRP CA C 52.81 0.2 1 681 198 198 TRP CB C 30.60 0.2 1 682 198 198 TRP N N 130.50 0.2 1 683 199 199 GLY H H 9.65 0.015 1 684 199 199 GLY CA C 45.71 0.2 1 685 199 199 GLY N N 113.28 0.2 1 686 200 200 GLU H H 8.92 0.015 1 687 200 200 GLU CA C 54.97 0.2 1 688 200 200 GLU CB C 32.46 0.2 1 689 200 200 GLU N N 126.68 0.2 1 690 201 201 ARG H H 7.68 0.015 1 691 201 201 ARG CA C 52.91 0.2 1 692 201 201 ARG CB C 28.46 0.2 1 693 201 201 ARG N N 129.96 0.2 1 694 202 202 ARG H H 8.73 0.015 1 695 202 202 ARG CA C 57.53 0.2 1 696 202 202 ARG CB C 30.15 0.2 1 697 202 202 ARG N N 129.96 0.2 1 698 203 203 TYR H H 8.76 0.015 1 699 203 203 TYR CA C 60.57 0.2 1 700 203 203 TYR CB C 36.78 0.2 1 701 203 203 TYR N N 113.25 0.2 1 702 204 204 VAL H H 7.40 0.015 1 703 204 204 VAL CA C 61.30 0.2 1 704 204 204 VAL CB C 32.61 0.2 1 705 204 204 VAL N N 112.31 0.2 1 706 205 205 SER H H 8.77 0.015 1 707 205 205 SER CA C 55.16 0.2 1 708 205 205 SER CB C 65.47 0.2 1 709 205 205 SER N N 115.55 0.2 1 710 206 206 HIS H H 8.93 0.015 1 711 206 206 HIS CA C 56.47 0.2 1 712 206 206 HIS CB C 29.28 0.2 1 713 206 206 HIS N N 117.29 0.2 1 714 207 207 PHE H H 8.46 0.015 1 715 207 207 PHE CA C 56.06 0.2 1 716 207 207 PHE CB C 38.55 0.2 1 717 207 207 PHE N N 110.04 0.2 1 718 208 208 GLU H H 7.53 0.015 1 719 208 208 GLU N N 124.21 0.2 1 720 209 209 PRO CA C 63.60 0.2 1 721 209 209 PRO CB C 31.15 0.2 1 722 210 210 VAL H H 6.92 0.015 1 723 210 210 VAL CA C 64.24 0.2 1 724 210 210 VAL N N 112.13 0.2 1 725 211 211 GLY H H 8.42 0.015 1 726 211 211 GLY CA C 46.97 0.2 1 727 211 211 GLY N N 114.88 0.2 1 728 212 212 SER H H 8.21 0.015 1 729 212 212 SER CA C 58.60 0.2 1 730 212 212 SER CB C 64.68 0.2 1 731 212 212 SER N N 120.50 0.2 1 732 213 213 GLY H H 7.15 0.015 1 733 213 213 GLY CA C 46.32 0.2 1 734 213 213 GLY N N 109.46 0.2 1 735 214 214 GLY H H 7.96 0.015 1 736 214 214 GLY CA C 46.34 0.2 1 737 214 214 GLY N N 108.91 0.2 1 738 215 215 ALA H H 10.54 0.015 1 739 215 215 ALA CA C 53.16 0.2 1 740 215 215 ALA CB C 19.60 0.2 1 741 215 215 ALA N N 128.58 0.2 1 742 216 216 TYR H H 7.94 0.015 1 743 216 216 TYR CA C 58.41 0.2 1 744 216 216 TYR CB C 37.83 0.2 1 745 216 216 TYR N N 111.37 0.2 1 746 217 217 ARG H H 7.86 0.015 1 747 217 217 ARG CA C 61.16 0.2 1 748 217 217 ARG CB C 29.91 0.2 1 749 217 217 ARG N N 125.85 0.2 1 750 218 218 GLY H H 9.80 0.015 1 751 218 218 GLY N N 110.10 0.2 1 752 219 219 PRO CA C 65.97 0.2 1 753 219 219 PRO CB C 32.70 0.2 1 754 220 220 SER H H 8.31 0.015 1 755 220 220 SER CA C 63.41 0.2 1 756 220 220 SER CB C 62.00 0.2 1 757 220 220 SER N N 111.56 0.2 1 758 221 221 THR H H 7.88 0.015 1 759 221 221 THR CA C 68.19 0.2 1 760 221 221 THR CB C 68.10 0.2 1 761 221 221 THR N N 121.48 0.2 1 762 222 222 ALA H H 8.56 0.015 1 763 222 222 ALA CA C 55.57 0.2 1 764 222 222 ALA CB C 17.71 0.2 1 765 222 222 ALA N N 123.85 0.2 1 766 223 223 TRP H H 8.57 0.015 1 767 223 223 TRP CA C 60.32 0.2 1 768 223 223 TRP CB C 29.83 0.2 1 769 223 223 TRP N N 117.81 0.2 1 770 224 224 PHE H H 8.09 0.015 1 771 224 224 PHE CA C 61.51 0.2 1 772 224 224 PHE CB C 38.65 0.2 1 773 224 224 PHE N N 115.81 0.2 1 774 225 225 ARG H H 9.24 0.015 1 775 225 225 ARG CA C 60.89 0.2 1 776 225 225 ARG CB C 29.60 0.2 1 777 225 225 ARG N N 120.94 0.2 1 778 226 226 PHE H H 8.74 0.015 1 779 226 226 PHE CA C 61.70 0.2 1 780 226 226 PHE CB C 38.56 0.2 1 781 226 226 PHE N N 122.16 0.2 1 782 227 227 GLN H H 8.47 0.015 1 783 227 227 GLN CA C 57.27 0.2 1 784 227 227 GLN CB C 29.39 0.2 1 785 227 227 GLN N N 113.26 0.2 1 786 228 228 LEU H H 8.63 0.015 1 787 228 228 LEU CA C 54.70 0.2 1 788 228 228 LEU CB C 41.86 0.2 1 789 228 228 LEU N N 110.55 0.2 1 790 229 229 MET H H 7.26 0.015 1 791 229 229 MET CA C 54.84 0.2 1 792 229 229 MET CB C 33.60 0.2 1 793 229 229 MET N N 114.79 0.2 1 794 230 230 ASP H H 7.18 0.015 1 795 230 230 ASP CA C 55.32 0.2 1 796 230 230 ASP CB C 39.33 0.2 1 797 230 230 ASP N N 115.81 0.2 1 798 231 231 ASP H H 7.69 0.015 1 799 231 231 ASP CA C 54.25 0.2 1 800 231 231 ASP CB C 42.13 0.2 1 801 231 231 ASP N N 117.38 0.2 1 802 232 232 GLN H H 9.04 0.015 1 803 232 232 GLN CA C 57.14 0.2 1 804 232 232 GLN CB C 27.94 0.2 1 805 232 232 GLN N N 125.58 0.2 1 806 233 233 ASP H H 8.81 0.015 1 807 233 233 ASP CA C 56.88 0.2 1 808 233 233 ASP CB C 39.93 0.2 1 809 233 233 ASP N N 121.60 0.2 1 810 234 234 ALA H H 7.80 0.015 1 811 234 234 ALA CA C 52.64 0.2 1 812 234 234 ALA CB C 20.54 0.2 1 813 234 234 ALA N N 121.48 0.2 1 814 235 235 ARG H H 7.21 0.015 1 815 235 235 ARG CA C 59.94 0.2 1 816 235 235 ARG CB C 31.21 0.2 1 817 235 235 ARG N N 118.82 0.2 1 818 236 236 ALA H H 7.81 0.015 1 819 236 236 ALA CA C 53.93 0.2 1 820 236 236 ALA CB C 17.62 0.2 1 821 236 236 ALA N N 118.70 0.2 1 822 237 237 THR H H 7.48 0.015 1 823 237 237 THR CA C 66.09 0.2 1 824 237 237 THR CB C 68.25 0.2 1 825 237 237 THR N N 114.95 0.2 1 826 238 238 PHE H H 6.79 0.015 1 827 238 238 PHE CA C 57.50 0.2 1 828 238 238 PHE CB C 42.64 0.2 1 829 238 238 PHE N N 112.34 0.2 1 830 239 239 TYR H H 7.85 0.015 1 831 239 239 TYR CA C 58.43 0.2 1 832 239 239 TYR CB C 40.57 0.2 1 833 239 239 TYR N N 116.54 0.2 1 834 240 240 GLY H H 8.63 0.015 1 835 240 240 GLY CA C 43.86 0.2 1 836 240 240 GLY N N 109.46 0.2 1 837 241 241 ALA H H 8.77 0.015 1 838 241 241 ALA CA C 55.36 0.2 1 839 241 241 ALA CB C 18.55 0.2 1 840 241 241 ALA N N 124.33 0.2 1 841 242 242 GLN H H 8.43 0.015 1 842 242 242 GLN CA C 53.48 0.2 1 843 242 242 GLN CB C 26.67 0.2 1 844 242 242 GLN N N 114.87 0.2 1 845 243 243 CYS H H 6.69 0.015 1 846 243 243 CYS CA C 57.27 0.2 1 847 243 243 CYS CB C 41.92 0.2 1 848 243 243 CYS N N 118.31 0.2 1 849 244 244 SER H H 8.60 0.015 1 850 244 244 SER CA C 62.30 0.2 1 851 244 244 SER CB C 62.22 0.2 1 852 244 244 SER N N 119.17 0.2 1 853 245 245 LEU H H 7.36 0.015 1 854 245 245 LEU CA C 57.23 0.2 1 855 245 245 LEU CB C 41.60 0.2 1 856 245 245 LEU N N 118.21 0.2 1 857 246 246 CYS H H 8.51 0.015 1 858 246 246 CYS CA C 63.07 0.2 1 859 246 246 CYS CB C 35.30 0.2 1 860 246 246 CYS N N 115.10 0.2 1 861 247 247 THR H H 7.33 0.015 1 862 247 247 THR CA C 60.51 0.2 1 863 247 247 THR CB C 69.30 0.2 1 864 247 247 THR N N 106.18 0.2 1 865 248 248 SER H H 7.06 0.015 1 866 248 248 SER CA C 56.92 0.2 1 867 248 248 SER CB C 64.01 0.2 1 868 248 248 SER N N 115.75 0.2 1 869 249 249 LEU H H 8.91 0.015 1 870 249 249 LEU CA C 56.66 0.2 1 871 249 249 LEU CB C 41.81 0.2 1 872 249 249 LEU N N 128.13 0.2 1 873 250 250 LEU H H 8.19 0.015 1 874 250 250 LEU CA C 54.76 0.2 1 875 250 250 LEU CB C 42.14 0.2 1 876 250 250 LEU N N 116.61 0.2 1 877 251 251 TRP H H 7.58 0.015 1 878 251 251 TRP CA C 55.65 0.2 1 879 251 251 TRP CB C 32.54 0.2 1 880 251 251 TRP N N 117.94 0.2 1 881 252 252 SER H H 9.17 0.015 1 882 252 252 SER CA C 56.92 0.2 1 883 252 252 SER CB C 64.01 0.2 1 884 252 252 SER N N 116.89 0.2 1 885 253 253 VAL H H 8.89 0.015 1 886 253 253 VAL CA C 61.28 0.2 1 887 253 253 VAL CB C 34.98 0.2 1 888 253 253 VAL N N 128.04 0.2 1 889 254 254 GLU H H 8.41 0.015 1 890 254 254 GLU CA C 54.71 0.2 1 891 254 254 GLU CB C 31.76 0.2 1 892 254 254 GLU N N 126.67 0.2 1 893 255 255 ARG H H 8.54 0.015 1 894 255 255 ARG CA C 54.60 0.2 1 895 255 255 ARG CB C 35.06 0.2 1 896 255 255 ARG N N 119.61 0.2 1 897 256 256 ARG H H 8.97 0.015 1 898 256 256 ARG CA C 56.04 0.2 1 899 256 256 ARG CB C 32.96 0.2 1 900 256 256 ARG N N 121.61 0.2 1 901 257 257 GLY H H 8.75 0.015 1 902 257 257 GLY CA C 45.73 0.2 1 903 257 257 GLY N N 111.83 0.2 1 904 258 258 LEU H H 7.40 0.015 1 905 258 258 LEU N N 124.70 0.2 1 stop_ save_