data_16315 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of fragment 87-196 from the putative phage integrase IntS of E. coli: Northeast Structural Genomics Consortium target ER652A ; _BMRB_accession_number 16315 _BMRB_flat_file_name bmr16315.str _Entry_type original _Submission_date 2009-05-25 _Accession_date 2009-05-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The construct comprises resiudes 87-196 of the 385-residue full length protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Ramelot Theresa A. . 3 Wang Dongyan . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Nair Rajesh . . 7 Rost Burkhard . . 8 Swapna G.V.T. . . 9 Xiao Rong . . 10 Everett John K. . 11 Montelione Gaetano T. . 12 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 609 "13C chemical shifts" 492 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of fragment 87-196 from the putative phage integrase IntS of E. coli' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Montelione Gaetano T. . 3 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'putative phage integrase IntS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'fragment 87-196' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'fragment 87-196' _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Putative prophage CPS-53 integrase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 236 _Mol_residue_sequence ; SSNNNSFSAIYKEWYEHKKQ VWSVGYATELAKMFDDDILP IIGGLEIQDIEPMQLLEVIR RFEDRGAMERANKARRRCGE VFRYAIVTGRAKYNPAPDLA DAMKGYRKKNLEHHHHHHSS NNNSFSAIYKEWYEHKKQVW SVGYATELAKMFDDDILPII GGLEIQDIEPMQLLEVIRRF EDRGAMERANKARRRCGEVF RYAIVTGRAKYNPAPDLADA MKGYRKKNLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 ASN 4 ASN 5 ASN 6 SER 7 PHE 8 SER 9 ALA 10 ILE 11 TYR 12 LYS 13 GLU 14 TRP 15 TYR 16 GLU 17 HIS 18 LYS 19 LYS 20 GLN 21 VAL 22 TRP 23 SER 24 VAL 25 GLY 26 TYR 27 ALA 28 THR 29 GLU 30 LEU 31 ALA 32 LYS 33 MET 34 PHE 35 ASP 36 ASP 37 ASP 38 ILE 39 LEU 40 PRO 41 ILE 42 ILE 43 GLY 44 GLY 45 LEU 46 GLU 47 ILE 48 GLN 49 ASP 50 ILE 51 GLU 52 PRO 53 MET 54 GLN 55 LEU 56 LEU 57 GLU 58 VAL 59 ILE 60 ARG 61 ARG 62 PHE 63 GLU 64 ASP 65 ARG 66 GLY 67 ALA 68 MET 69 GLU 70 ARG 71 ALA 72 ASN 73 LYS 74 ALA 75 ARG 76 ARG 77 ARG 78 CYS 79 GLY 80 GLU 81 VAL 82 PHE 83 ARG 84 TYR 85 ALA 86 ILE 87 VAL 88 THR 89 GLY 90 ARG 91 ALA 92 LYS 93 TYR 94 ASN 95 PRO 96 ALA 97 PRO 98 ASP 99 LEU 100 ALA 101 ASP 102 ALA 103 MET 104 LYS 105 GLY 106 TYR 107 ARG 108 LYS 109 LYS 110 ASN 111 LEU 112 GLU 113 HIS 114 HIS 115 HIS 116 HIS 117 HIS 118 HIS 119 SER 120 SER 121 ASN 122 ASN 123 ASN 124 SER 125 PHE 126 SER 127 ALA 128 ILE 129 TYR 130 LYS 131 GLU 132 TRP 133 TYR 134 GLU 135 HIS 136 LYS 137 LYS 138 GLN 139 VAL 140 TRP 141 SER 142 VAL 143 GLY 144 TYR 145 ALA 146 THR 147 GLU 148 LEU 149 ALA 150 LYS 151 MET 152 PHE 153 ASP 154 ASP 155 ASP 156 ILE 157 LEU 158 PRO 159 ILE 160 ILE 161 GLY 162 GLY 163 LEU 164 GLU 165 ILE 166 GLN 167 ASP 168 ILE 169 GLU 170 PRO 171 MET 172 GLN 173 LEU 174 LEU 175 GLU 176 VAL 177 ILE 178 ARG 179 ARG 180 PHE 181 GLU 182 ASP 183 ARG 184 GLY 185 ALA 186 MET 187 GLU 188 ARG 189 ALA 190 ASN 191 LYS 192 ALA 193 ARG 194 ARG 195 ARG 196 CYS 197 GLY 198 GLU 199 VAL 200 PHE 201 ARG 202 TYR 203 ALA 204 ILE 205 VAL 206 THR 207 GLY 208 ARG 209 ALA 210 LYS 211 TYR 212 ASN 213 PRO 214 ALA 215 PRO 216 ASP 217 LEU 218 ALA 219 ASP 220 ALA 221 MET 222 LYS 223 GLY 224 TYR 225 ARG 226 LYS 227 LYS 228 ASN 229 LEU 230 GLU 231 HIS 232 HIS 233 HIS 234 HIS 235 HIS 236 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-12 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 PDB 2KJ8 "Nmr Structure Of Fragment 87-196 From The Putative Phage Integrase Ints Of E. Coli: Northeast Structural Genomics Consortium Ta" 50.00 118 100.00 100.00 1.72e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $entity 'E. Coli' 562 Eubacteria . Escherichia coli K12 intS 'aka intC, yfdB' 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 $entity 'recombinant technology' . Escherichia coli BL21(DE3)+Magic pET21-23C 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 H2O 95 % 'natural abundance' D2O 5 % [U-2H] MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' $entity 0.95 mM '[biosynthetically directed 5%C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % [U-2H] MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' $entity 1.2 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % [U-2H] MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' $entity 1.2 mM '[5% 13C; natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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 Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_4D_1H-13C-13C-1H_HMQC-NOESY-HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC-NOESY-HMQC' _Sample_label $sample_2 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' 215 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNHA' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'fragment 87-196' _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 SER C C 174.0 0.2 1 2 2 2 SER CA C 58.4 0.2 1 3 2 2 SER CB C 63.8 0.2 1 4 3 3 ASN H H 8.57 0.02 1 5 3 3 ASN HD21 H 7.005 0.02 2 6 3 3 ASN HD22 H 7.645 0.02 2 7 3 3 ASN C C 174.9 0.2 1 8 3 3 ASN CA C 53.2 0.2 1 9 3 3 ASN CB C 38.9 0.2 1 10 3 3 ASN N N 120.6 0.2 1 11 3 3 ASN ND2 N 113.0 0.2 1 12 4 4 ASN H H 8.42 0.02 1 13 4 4 ASN HB2 H 2.77 0.02 2 14 4 4 ASN HB3 H 2.86 0.02 2 15 4 4 ASN HD21 H 6.973 0.02 2 16 4 4 ASN HD22 H 7.671 0.02 2 17 4 4 ASN C C 174.3 0.2 1 18 4 4 ASN CA C 53.5 0.2 1 19 4 4 ASN CB C 38.8 0.2 1 20 4 4 ASN N N 119.5 0.2 1 21 4 4 ASN ND2 N 112.9 0.2 1 22 5 5 ASN H H 9.04 0.02 1 23 5 5 ASN HA H 5.00 0.02 1 24 5 5 ASN HB2 H 2.77 0.02 2 25 5 5 ASN HB3 H 3.02 0.02 2 26 5 5 ASN HD21 H 7.024 0.02 2 27 5 5 ASN HD22 H 7.917 0.02 2 28 5 5 ASN C C 174.5 0.2 1 29 5 5 ASN CA C 52.3 0.2 1 30 5 5 ASN CB C 40.0 0.2 1 31 5 5 ASN N N 120.7 0.2 1 32 5 5 ASN ND2 N 113.9 0.2 1 33 6 6 SER H H 7.99 0.02 1 34 6 6 SER HA H 4.65 0.02 1 35 6 6 SER C C 174.6 0.2 1 36 6 6 SER CA C 58.0 0.2 1 37 6 6 SER CB C 64.4 0.2 1 38 6 6 SER N N 115.4 0.2 1 39 7 7 PHE H H 9.08 0.02 1 40 7 7 PHE HA H 3.79 0.02 1 41 7 7 PHE HB2 H 2.88 0.02 2 42 7 7 PHE HB3 H 3.54 0.02 2 43 7 7 PHE HD1 H 6.71 0.02 3 44 7 7 PHE HE1 H 6.77 0.02 3 45 7 7 PHE HZ H 7.18 0.02 1 46 7 7 PHE C C 177.1 0.2 1 47 7 7 PHE CA C 63.0 0.2 1 48 7 7 PHE CB C 39.3 0.2 1 49 7 7 PHE CD1 C 131.8 0.2 3 50 7 7 PHE CE1 C 130.4 0.2 3 51 7 7 PHE CZ C 128.6 0.2 1 52 7 7 PHE N N 121.9 0.2 1 53 8 8 SER H H 9.77 0.02 1 54 8 8 SER HA H 4.18 0.02 1 55 8 8 SER HB2 H 3.97 0.02 2 56 8 8 SER C C 175.5 0.2 1 57 8 8 SER CA C 62.4 0.2 1 58 8 8 SER CB C 63.1 0.2 1 59 8 8 SER N N 112.4 0.2 1 60 9 9 ALA H H 7.84 0.02 1 61 9 9 ALA HA H 4.07 0.02 1 62 9 9 ALA HB H 1.48 0.02 1 63 9 9 ALA C C 180.9 0.2 1 64 9 9 ALA CA C 55.4 0.2 1 65 9 9 ALA CB C 18.4 0.2 1 66 9 9 ALA N N 124.2 0.2 1 67 10 10 ILE H H 7.96 0.02 1 68 10 10 ILE HA H 3.69 0.02 1 69 10 10 ILE HB H 1.60 0.02 1 70 10 10 ILE HD1 H 0.69 0.02 1 71 10 10 ILE HG12 H 1.36 0.02 2 72 10 10 ILE HG13 H 1.41 0.02 2 73 10 10 ILE HG2 H 0.81 0.02 1 74 10 10 ILE C C 177.4 0.2 1 75 10 10 ILE CA C 63.6 0.2 1 76 10 10 ILE CB C 36.2 0.2 1 77 10 10 ILE CD1 C 11.1 0.2 1 78 10 10 ILE CG1 C 28.2 0.2 1 79 10 10 ILE CG2 C 18.1 0.2 1 80 10 10 ILE N N 119.5 0.2 1 81 11 11 TYR H H 8.82 0.02 1 82 11 11 TYR HA H 3.96 0.02 1 83 11 11 TYR HB2 H 2.51 0.02 2 84 11 11 TYR HB3 H 2.96 0.02 2 85 11 11 TYR C C 175.9 0.2 1 86 11 11 TYR CA C 61.0 0.2 1 87 11 11 TYR CB C 37.1 0.2 1 88 11 11 TYR N N 120.8 0.2 1 89 12 12 LYS H H 8.20 0.02 1 90 12 12 LYS HA H 3.31 0.02 1 91 12 12 LYS HB2 H 1.78 0.02 2 92 12 12 LYS HB3 H 1.86 0.02 2 93 12 12 LYS HD2 H 1.59 0.02 2 94 12 12 LYS HD3 H 1.61 0.02 2 95 12 12 LYS HE2 H 2.87 0.02 2 96 12 12 LYS HE3 H 2.92 0.02 2 97 12 12 LYS HG2 H 1.41 0.02 2 98 12 12 LYS HG3 H 1.63 0.02 2 99 12 12 LYS C C 178.7 0.2 1 100 12 12 LYS CA C 59.6 0.2 1 101 12 12 LYS CB C 32.1 0.2 1 102 12 12 LYS CD C 29.1 0.2 1 103 12 12 LYS CE C 42.0 0.2 1 104 12 12 LYS CG C 25.6 0.2 1 105 12 12 LYS N N 119.2 0.2 1 106 13 13 GLU H H 7.39 0.02 1 107 13 13 GLU HA H 3.96 0.02 1 108 13 13 GLU HB2 H 2.26 0.02 2 109 13 13 GLU HB3 H 2.31 0.02 2 110 13 13 GLU HG2 H 2.22 0.02 2 111 13 13 GLU HG3 H 2.54 0.02 2 112 13 13 GLU C C 178.5 0.2 1 113 13 13 GLU CA C 59.4 0.2 1 114 13 13 GLU CB C 30.7 0.2 1 115 13 13 GLU CG C 36.4 0.2 1 116 13 13 GLU N N 119.4 0.2 1 117 14 14 TRP H H 8.48 0.02 1 118 14 14 TRP HA H 3.06 0.02 1 119 14 14 TRP HB2 H 2.44 0.02 2 120 14 14 TRP HB3 H 3.27 0.02 2 121 14 14 TRP HD1 H 6.55 0.02 1 122 14 14 TRP HE1 H 10.14 0.02 1 123 14 14 TRP HE3 H 7.54 0.02 1 124 14 14 TRP HH2 H 7.34 0.02 1 125 14 14 TRP HZ2 H 7.77 0.02 1 126 14 14 TRP HZ3 H 6.95 0.02 1 127 14 14 TRP C C 176.3 0.2 1 128 14 14 TRP CA C 61.5 0.2 1 129 14 14 TRP CB C 27.5 0.2 1 130 14 14 TRP CD1 C 125.5 0.2 1 131 14 14 TRP CE3 C 120.7 0.2 1 132 14 14 TRP CH2 C 124.1 0.2 1 133 14 14 TRP CZ2 C 114.6 0.2 1 134 14 14 TRP CZ3 C 120.7 0.2 1 135 14 14 TRP N N 123.4 0.2 1 136 14 14 TRP NE1 N 129.3 0.2 1 137 15 15 TYR H H 9.18 0.02 1 138 15 15 TYR HA H 2.90 0.02 1 139 15 15 TYR HB2 H 2.34 0.02 2 140 15 15 TYR HB3 H 2.63 0.02 2 141 15 15 TYR HD1 H 6.90 0.02 3 142 15 15 TYR HE1 H 6.79 0.02 3 143 15 15 TYR C C 176.9 0.2 1 144 15 15 TYR CA C 61.4 0.2 1 145 15 15 TYR CB C 38.5 0.2 1 146 15 15 TYR CD1 C 133.9 0.2 3 147 15 15 TYR CE1 C 117.5 0.2 3 148 15 15 TYR N N 120.1 0.2 1 149 16 16 GLU H H 7.75 0.02 1 150 16 16 GLU HA H 3.61 0.02 1 151 16 16 GLU HB2 H 1.93 0.02 2 152 16 16 GLU HB3 H 1.99 0.02 2 153 16 16 GLU HG2 H 2.30 0.02 2 154 16 16 GLU HG3 H 2.38 0.02 2 155 16 16 GLU C C 178.4 0.2 1 156 16 16 GLU CA C 58.7 0.2 1 157 16 16 GLU CB C 29.2 0.2 1 158 16 16 GLU CG C 36.1 0.2 1 159 16 16 GLU N N 115.3 0.2 1 160 17 17 HIS H H 7.38 0.02 1 161 17 17 HIS HA H 4.24 0.02 1 162 17 17 HIS HB2 H 2.98 0.02 2 163 17 17 HIS HB3 H 3.03 0.02 2 164 17 17 HIS HD2 H 6.76 0.02 1 165 17 17 HIS C C 177.1 0.2 1 166 17 17 HIS CA C 58.2 0.2 1 167 17 17 HIS CB C 29.3 0.2 1 168 17 17 HIS CD2 C 121.4 0.2 1 169 17 17 HIS N N 116.8 0.2 1 170 18 18 LYS H H 7.61 0.02 1 171 18 18 LYS HA H 3.11 0.02 1 172 18 18 LYS HB2 H -0.71 0.02 2 173 18 18 LYS HB3 H -0.24 0.02 2 174 18 18 LYS HD2 H 0.99 0.02 2 175 18 18 LYS HD3 H 1.27 0.02 2 176 18 18 LYS HE2 H 2.51 0.02 2 177 18 18 LYS HE3 H 2.70 0.02 2 178 18 18 LYS HG2 H 0.07 0.02 2 179 18 18 LYS HG3 H 0.45 0.02 2 180 18 18 LYS C C 177.6 0.2 1 181 18 18 LYS CA C 54.6 0.2 1 182 18 18 LYS CB C 29.3 0.2 1 183 18 18 LYS CD C 26.4 0.2 1 184 18 18 LYS CE C 41.7 0.2 1 185 18 18 LYS CG C 22.0 0.2 1 186 18 18 LYS N N 118.9 0.2 1 187 19 19 LYS H H 7.42 0.02 1 188 19 19 LYS HA H 3.36 0.02 1 189 19 19 LYS HB2 H 1.21 0.02 2 190 19 19 LYS HB3 H 1.48 0.02 2 191 19 19 LYS HD2 H 1.48 0.02 2 192 19 19 LYS HD3 H 1.50 0.02 2 193 19 19 LYS HE2 H 2.86 0.02 2 194 19 19 LYS HE3 H 2.92 0.02 2 195 19 19 LYS HG2 H 0.91 0.02 2 196 19 19 LYS HG3 H 1.26 0.02 2 197 19 19 LYS C C 177.2 0.2 1 198 19 19 LYS CA C 59.1 0.2 1 199 19 19 LYS CB C 30.6 0.2 1 200 19 19 LYS CD C 29.8 0.2 1 201 19 19 LYS CE C 42.0 0.2 1 202 19 19 LYS CG C 23.6 0.2 1 203 19 19 LYS N N 116.0 0.2 1 204 20 20 GLN H H 7.15 0.02 1 205 20 20 GLN HA H 4.04 0.02 1 206 20 20 GLN HB2 H 1.82 0.02 2 207 20 20 GLN HB3 H 1.97 0.02 2 208 20 20 GLN HE21 H 6.791 0.02 2 209 20 20 GLN HE22 H 7.441 0.02 2 210 20 20 GLN HG2 H 2.19 0.02 2 211 20 20 GLN HG3 H 2.23 0.02 2 212 20 20 GLN C C 177.0 0.2 1 213 20 20 GLN CA C 57.5 0.2 1 214 20 20 GLN CB C 28.7 0.2 1 215 20 20 GLN CG C 33.8 0.2 1 216 20 20 GLN N N 115.6 0.2 1 217 20 20 GLN NE2 N 112.0 0.2 1 218 21 21 VAL H H 7.43 0.02 1 219 21 21 VAL HA H 4.30 0.02 1 220 21 21 VAL HB H 2.13 0.02 1 221 21 21 VAL HG1 H 0.70 0.02 1 222 21 21 VAL HG2 H 0.56 0.02 1 223 21 21 VAL C C 176.0 0.2 1 224 21 21 VAL CA C 61.2 0.2 1 225 21 21 VAL CB C 32.0 0.2 1 226 21 21 VAL CG1 C 21.1 0.2 1 227 21 21 VAL CG2 C 19.1 0.2 1 228 21 21 VAL N N 112.3 0.2 1 229 22 22 TRP H H 7.20 0.02 1 230 22 22 TRP HA H 5.07 0.02 1 231 22 22 TRP HB2 H 3.10 0.02 2 232 22 22 TRP HB3 H 3.31 0.02 2 233 22 22 TRP HD1 H 6.81 0.02 1 234 22 22 TRP HE1 H 9.83 0.02 1 235 22 22 TRP HH2 H 5.95 0.02 1 236 22 22 TRP HZ2 H 7.10 0.02 1 237 22 22 TRP HZ3 H 6.18 0.02 1 238 22 22 TRP C C 177.1 0.2 1 239 22 22 TRP CA C 53.7 0.2 1 240 22 22 TRP CB C 32.3 0.2 1 241 22 22 TRP CD1 C 123.4 0.2 1 242 22 22 TRP CH2 C 125.3 0.2 1 243 22 22 TRP CZ2 C 114.5 0.2 1 244 22 22 TRP CZ3 C 122.0 0.2 1 245 22 22 TRP N N 122.8 0.2 1 246 22 22 TRP NE1 N 127.3 0.2 1 247 23 23 SER H H 8.78 0.02 1 248 23 23 SER HA H 4.55 0.02 1 249 23 23 SER HB2 H 4.09 0.02 2 250 23 23 SER HB3 H 4.33 0.02 2 251 23 23 SER C C 175.4 0.2 1 252 23 23 SER CA C 57.6 0.2 1 253 23 23 SER CB C 64.4 0.2 1 254 23 23 SER N N 117.7 0.2 1 255 24 24 VAL H H 8.96 0.02 1 256 24 24 VAL HA H 3.87 0.02 1 257 24 24 VAL HB H 2.07 0.02 1 258 24 24 VAL HG1 H 0.99 0.02 1 259 24 24 VAL HG2 H 1.11 0.02 1 260 24 24 VAL C C 179.8 0.2 1 261 24 24 VAL CA C 66.3 0.2 1 262 24 24 VAL CB C 31.7 0.2 1 263 24 24 VAL CG1 C 20.6 0.2 1 264 24 24 VAL CG2 C 22.2 0.2 1 265 24 24 VAL N N 122.8 0.2 1 266 25 25 GLY H H 8.94 0.02 1 267 25 25 GLY HA2 H 3.81 0.02 2 268 25 25 GLY HA3 H 3.92 0.02 2 269 25 25 GLY C C 176.3 0.2 1 270 25 25 GLY CA C 47.2 0.2 1 271 25 25 GLY N N 110.3 0.2 1 272 26 26 TYR H H 7.88 0.02 1 273 26 26 TYR HA H 4.07 0.02 1 274 26 26 TYR HB2 H 2.85 0.02 2 275 26 26 TYR HB3 H 2.94 0.02 2 276 26 26 TYR HD1 H 6.33 0.02 3 277 26 26 TYR HE1 H 5.86 0.02 3 278 26 26 TYR C C 177.0 0.2 1 279 26 26 TYR CA C 61.5 0.2 1 280 26 26 TYR CB C 39.2 0.2 1 281 26 26 TYR CD1 C 132.9 0.2 3 282 26 26 TYR CE1 C 117.4 0.2 3 283 26 26 TYR N N 124.7 0.2 1 284 27 27 ALA H H 8.62 0.02 1 285 27 27 ALA HA H 3.88 0.02 1 286 27 27 ALA HB H 1.79 0.02 1 287 27 27 ALA C C 181.6 0.2 1 288 27 27 ALA CA C 55.5 0.2 1 289 27 27 ALA CB C 18.6 0.2 1 290 27 27 ALA N N 120.0 0.2 1 291 28 28 THR H H 8.49 0.02 1 292 28 28 THR HA H 4.02 0.02 1 293 28 28 THR HB H 4.29 0.02 1 294 28 28 THR HG2 H 1.26 0.02 1 295 28 28 THR C C 176.0 0.2 1 296 28 28 THR CA C 66.7 0.2 1 297 28 28 THR CB C 68.9 0.2 1 298 28 28 THR CG2 C 21.1 0.2 1 299 28 28 THR N N 116.3 0.2 1 300 29 29 GLU H H 7.69 0.02 1 301 29 29 GLU HA H 4.01 0.02 1 302 29 29 GLU HB2 H 2.02 0.02 2 303 29 29 GLU HB3 H 2.06 0.02 2 304 29 29 GLU HG2 H 2.13 0.02 2 305 29 29 GLU HG3 H 2.40 0.02 2 306 29 29 GLU C C 178.6 0.2 1 307 29 29 GLU CA C 59.7 0.2 1 308 29 29 GLU CB C 28.8 0.2 1 309 29 29 GLU CG C 35.6 0.2 1 310 29 29 GLU N N 124.2 0.2 1 311 30 30 LEU H H 8.30 0.02 1 312 30 30 LEU HA H 3.88 0.02 1 313 30 30 LEU HB2 H 0.98 0.02 2 314 30 30 LEU HB3 H 1.36 0.02 2 315 30 30 LEU HD1 H 0.76 0.02 1 316 30 30 LEU HD2 H 1.20 0.02 1 317 30 30 LEU HG H 1.74 0.02 1 318 30 30 LEU C C 178.8 0.2 1 319 30 30 LEU CA C 59.8 0.2 1 320 30 30 LEU CB C 41.8 0.2 1 321 30 30 LEU CD1 C 28.0 0.2 1 322 30 30 LEU CD2 C 27.2 0.2 1 323 30 30 LEU CG C 28.6 0.2 1 324 30 30 LEU N N 122.9 0.2 1 325 31 31 ALA H H 8.10 0.02 1 326 31 31 ALA HA H 4.34 0.02 1 327 31 31 ALA HB H 1.48 0.02 1 328 31 31 ALA C C 179.7 0.2 1 329 31 31 ALA CA C 54.8 0.2 1 330 31 31 ALA CB C 18.0 0.2 1 331 31 31 ALA N N 120.9 0.2 1 332 32 32 LYS H H 7.71 0.02 1 333 32 32 LYS HA H 4.10 0.02 1 334 32 32 LYS HB2 H 1.83 0.02 2 335 32 32 LYS HB3 H 1.98 0.02 2 336 32 32 LYS HG2 H 1.42 0.02 2 337 32 32 LYS HG3 H 1.54 0.02 2 338 32 32 LYS C C 177.9 0.2 1 339 32 32 LYS CA C 59.4 0.2 1 340 32 32 LYS CB C 32.2 0.2 1 341 32 32 LYS CD C 29.0 0.2 1 342 32 32 LYS CE C 42.0 0.2 1 343 32 32 LYS CG C 24.8 0.2 1 344 32 32 LYS N N 118.1 0.2 1 345 33 33 MET H H 7.88 0.02 1 346 33 33 MET HA H 4.34 0.02 1 347 33 33 MET HB2 H 2.29 0.02 2 348 33 33 MET HB3 H 2.35 0.02 2 349 33 33 MET HE H 1.88 0.02 1 350 33 33 MET C C 179.5 0.2 1 351 33 33 MET CA C 59.0 0.2 1 352 33 33 MET CB C 33.4 0.2 1 353 33 33 MET CE C 17.4 0.2 1 354 33 33 MET CG C 32.3 0.2 1 355 33 33 MET N N 118.3 0.2 1 356 34 34 PHE H H 8.43 0.02 1 357 34 34 PHE HA H 3.91 0.02 1 358 34 34 PHE HB2 H 2.25 0.02 2 359 34 34 PHE HB3 H 3.24 0.02 2 360 34 34 PHE HD1 H 7.06 0.02 3 361 34 34 PHE HE1 H 7.17 0.02 3 362 34 34 PHE HZ H 6.94 0.02 1 363 34 34 PHE C C 178.3 0.2 1 364 34 34 PHE CA C 62.9 0.2 1 365 34 34 PHE CB C 37.9 0.2 1 366 34 34 PHE CD1 C 131.9 0.2 3 367 34 34 PHE CE1 C 130.5 0.2 3 368 34 34 PHE CZ C 128.9 0.2 1 369 34 34 PHE N N 118.1 0.2 1 370 35 35 ASP H H 9.16 0.02 1 371 35 35 ASP HA H 4.37 0.02 1 372 35 35 ASP HB2 H 2.57 0.02 2 373 35 35 ASP HB3 H 2.71 0.02 2 374 35 35 ASP C C 177.9 0.2 1 375 35 35 ASP CA C 58.1 0.2 1 376 35 35 ASP CB C 40.4 0.2 1 377 35 35 ASP N N 121.2 0.2 1 378 36 36 ASP H H 8.52 0.02 1 379 36 36 ASP HA H 4.49 0.02 1 380 36 36 ASP HB2 H 2.42 0.02 2 381 36 36 ASP HB3 H 2.73 0.02 2 382 36 36 ASP C C 178.2 0.2 1 383 36 36 ASP CA C 56.5 0.2 1 384 36 36 ASP CB C 40.8 0.2 1 385 36 36 ASP N N 115.4 0.2 1 386 37 37 ASP H H 7.67 0.02 1 387 37 37 ASP HA H 4.91 0.02 1 388 37 37 ASP HB2 H 2.38 0.02 2 389 37 37 ASP HB3 H 2.75 0.02 2 390 37 37 ASP C C 174.7 0.2 1 391 37 37 ASP CA C 56.0 0.2 1 392 37 37 ASP CB C 46.5 0.2 1 393 37 37 ASP N N 114.6 0.2 1 394 38 38 ILE H H 7.16 0.02 1 395 38 38 ILE HA H 4.22 0.02 1 396 38 38 ILE HB H 1.52 0.02 1 397 38 38 ILE HD1 H -0.33 0.02 1 398 38 38 ILE HG12 H 0.51 0.02 2 399 38 38 ILE HG13 H 1.34 0.02 2 400 38 38 ILE HG2 H 0.59 0.02 1 401 38 38 ILE C C 177.2 0.2 1 402 38 38 ILE CA C 63.9 0.2 1 403 38 38 ILE CB C 40.4 0.2 1 404 38 38 ILE CD1 C 11.1 0.2 1 405 38 38 ILE CG1 C 26.0 0.2 1 406 38 38 ILE CG2 C 18.0 0.2 1 407 38 38 ILE N N 115.1 0.2 1 408 39 39 LEU H H 9.67 0.02 1 409 39 39 LEU HA H 3.96 0.02 1 410 39 39 LEU HB2 H 1.71 0.02 2 411 39 39 LEU HB3 H 2.20 0.02 2 412 39 39 LEU HD1 H 1.11 0.02 1 413 39 39 LEU HD2 H 1.04 0.02 1 414 39 39 LEU HG H 1.76 0.02 1 415 39 39 LEU CA C 58.5 0.2 1 416 39 39 LEU CB C 38.4 0.2 1 417 39 39 LEU CD1 C 24.8 0.2 1 418 39 39 LEU CD2 C 22.0 0.2 1 419 39 39 LEU CG C 27.3 0.2 1 420 39 39 LEU N N 120.9 0.2 1 421 40 40 PRO HA H 4.34 0.02 1 422 40 40 PRO HB2 H 1.50 0.02 2 423 40 40 PRO HB3 H 2.41 0.02 2 424 40 40 PRO HD2 H 3.00 0.02 2 425 40 40 PRO HD3 H 3.81 0.02 2 426 40 40 PRO HG2 H 1.88 0.02 2 427 40 40 PRO HG3 H 1.96 0.02 2 428 40 40 PRO C C 175.8 0.2 1 429 40 40 PRO CA C 65.9 0.2 1 430 40 40 PRO CB C 31.6 0.2 1 431 40 40 PRO CD C 51.8 0.2 1 432 40 40 PRO CG C 29.0 0.2 1 433 41 41 ILE H H 7.08 0.02 1 434 41 41 ILE HA H 4.10 0.02 1 435 41 41 ILE HB H 1.77 0.02 1 436 41 41 ILE HD1 H 0.72 0.02 1 437 41 41 ILE HG12 H 1.09 0.02 2 438 41 41 ILE HG13 H 1.34 0.02 2 439 41 41 ILE HG2 H 0.85 0.02 1 440 41 41 ILE C C 177.7 0.2 1 441 41 41 ILE CA C 62.1 0.2 1 442 41 41 ILE CB C 38.2 0.2 1 443 41 41 ILE CD1 C 11.8 0.2 1 444 41 41 ILE CG1 C 27.8 0.2 1 445 41 41 ILE CG2 C 18.1 0.2 1 446 41 41 ILE N N 112.7 0.2 1 447 42 42 ILE H H 7.16 0.02 1 448 42 42 ILE HA H 4.66 0.02 1 449 42 42 ILE HB H 2.02 0.02 1 450 42 42 ILE HD1 H -0.15 0.02 1 451 42 42 ILE HG12 H 0.31 0.02 2 452 42 42 ILE HG13 H 0.61 0.02 2 453 42 42 ILE HG2 H 0.60 0.02 1 454 42 42 ILE C C 176.5 0.2 1 455 42 42 ILE CA C 60.8 0.2 1 456 42 42 ILE CB C 39.9 0.2 1 457 42 42 ILE CD1 C 12.7 0.2 1 458 42 42 ILE CG1 C 25.8 0.2 1 459 42 42 ILE CG2 C 17.9 0.2 1 460 42 42 ILE N N 106.7 0.2 1 461 43 43 GLY H H 8.78 0.02 1 462 43 43 GLY HA2 H 3.86 0.02 2 463 43 43 GLY HA3 H 4.32 0.02 2 464 43 43 GLY C C 174.7 0.2 1 465 43 43 GLY CA C 48.6 0.2 1 466 43 43 GLY N N 109.3 0.2 1 467 44 44 GLY H H 8.57 0.02 1 468 44 44 GLY HA2 H 3.65 0.02 2 469 44 44 GLY HA3 H 4.36 0.02 2 470 44 44 GLY C C 174.6 0.2 1 471 44 44 GLY CA C 45.0 0.2 1 472 44 44 GLY N N 104.5 0.2 1 473 45 45 LEU H H 7.38 0.02 1 474 45 45 LEU HA H 4.41 0.02 1 475 45 45 LEU HB2 H 1.42 0.02 2 476 45 45 LEU HB3 H 1.85 0.02 2 477 45 45 LEU HD1 H 0.95 0.02 1 478 45 45 LEU HD2 H 0.89 0.02 1 479 45 45 LEU HG H 1.65 0.02 1 480 45 45 LEU C C 177.0 0.2 1 481 45 45 LEU CA C 54.0 0.2 1 482 45 45 LEU CB C 41.8 0.2 1 483 45 45 LEU CD1 C 26.0 0.2 1 484 45 45 LEU CD2 C 22.6 0.2 1 485 45 45 LEU CG C 27.6 0.2 1 486 45 45 LEU N N 121.5 0.2 1 487 46 46 GLU H H 8.83 0.02 1 488 46 46 GLU HA H 4.15 0.02 1 489 46 46 GLU HB2 H 1.99 0.02 2 490 46 46 GLU HB3 H 2.25 0.02 2 491 46 46 GLU HG2 H 2.25 0.02 2 492 46 46 GLU HG3 H 2.41 0.02 2 493 46 46 GLU C C 179.6 0.2 1 494 46 46 GLU CA C 57.4 0.2 1 495 46 46 GLU CB C 29.0 0.2 1 496 46 46 GLU CG C 37.1 0.2 1 497 46 46 GLU N N 122.9 0.2 1 498 47 47 ILE H H 8.76 0.02 1 499 47 47 ILE HA H 4.08 0.02 1 500 47 47 ILE HB H 1.67 0.02 1 501 47 47 ILE HD1 H 0.51 0.02 1 502 47 47 ILE HG12 H 1.28 0.02 2 503 47 47 ILE HG13 H 1.64 0.02 2 504 47 47 ILE HG2 H 1.09 0.02 1 505 47 47 ILE C C 176.1 0.2 1 506 47 47 ILE CA C 64.6 0.2 1 507 47 47 ILE CB C 39.2 0.2 1 508 47 47 ILE CD1 C 15.5 0.2 1 509 47 47 ILE CG1 C 30.9 0.2 1 510 47 47 ILE CG2 C 18.1 0.2 1 511 47 47 ILE N N 125.0 0.2 1 512 48 48 GLN H H 8.97 0.02 1 513 48 48 GLN HA H 4.56 0.02 1 514 48 48 GLN HB2 H 2.26 0.02 2 515 48 48 GLN HB3 H 2.33 0.02 2 516 48 48 GLN HE21 H 7.111 0.02 2 517 48 48 GLN HE22 H 7.45 0.02 2 518 48 48 GLN HG2 H 2.49 0.02 2 519 48 48 GLN HG3 H 2.65 0.02 2 520 48 48 GLN C C 175.6 0.2 1 521 48 48 GLN CA C 57.4 0.2 1 522 48 48 GLN CB C 27.8 0.2 1 523 48 48 GLN CG C 33.9 0.2 1 524 48 48 GLN N N 118.8 0.2 1 525 48 48 GLN NE2 N 112.2 0.2 1 526 49 49 ASP H H 8.11 0.02 1 527 49 49 ASP HA H 4.96 0.02 1 528 49 49 ASP HB2 H 2.70 0.02 2 529 49 49 ASP HB3 H 2.99 0.02 2 530 49 49 ASP C C 175.9 0.2 1 531 49 49 ASP CA C 53.9 0.2 1 532 49 49 ASP CB C 42.0 0.2 1 533 49 49 ASP N N 119.6 0.2 1 534 50 50 ILE H H 7.15 0.02 1 535 50 50 ILE HA H 4.07 0.02 1 536 50 50 ILE HB H 2.00 0.02 1 537 50 50 ILE HD1 H 1.12 0.02 1 538 50 50 ILE HG12 H 0.93 0.02 2 539 50 50 ILE HG13 H 2.18 0.02 2 540 50 50 ILE HG2 H 0.89 0.02 1 541 50 50 ILE C C 174.8 0.2 1 542 50 50 ILE CA C 63.3 0.2 1 543 50 50 ILE CB C 38.3 0.2 1 544 50 50 ILE CD1 C 15.5 0.2 1 545 50 50 ILE CG1 C 28.9 0.2 1 546 50 50 ILE CG2 C 17.8 0.2 1 547 50 50 ILE N N 120.3 0.2 1 548 51 51 GLU H H 8.86 0.02 1 549 51 51 GLU HA H 4.81 0.02 1 550 51 51 GLU HB2 H 1.98 0.02 2 551 51 51 GLU HB3 H 2.36 0.02 2 552 51 51 GLU HG2 H 2.30 0.02 2 553 51 51 GLU HG3 H 2.44 0.02 2 554 51 51 GLU CA C 54.0 0.2 1 555 51 51 GLU CB C 29.9 0.2 1 556 51 51 GLU CG C 36.4 0.2 1 557 51 51 GLU N N 128.1 0.2 1 558 52 52 PRO HA H 3.93 0.02 1 559 52 52 PRO HB2 H 1.93 0.02 2 560 52 52 PRO HB3 H 2.20 0.02 2 561 52 52 PRO HD2 H 3.94 0.02 2 562 52 52 PRO HD3 H 4.05 0.02 2 563 52 52 PRO HG2 H 2.11 0.02 2 564 52 52 PRO HG3 H 2.29 0.02 2 565 52 52 PRO C C 177.9 0.2 1 566 52 52 PRO CA C 66.9 0.2 1 567 52 52 PRO CB C 31.7 0.2 1 568 52 52 PRO CD C 50.7 0.2 1 569 52 52 PRO CG C 28.3 0.2 1 570 53 53 MET H H 8.71 0.02 1 571 53 53 MET HA H 4.16 0.02 1 572 53 53 MET HB2 H 1.97 0.02 2 573 53 53 MET HB3 H 2.14 0.02 2 574 53 53 MET C C 178.5 0.2 1 575 53 53 MET CA C 58.5 0.2 1 576 53 53 MET CB C 31.7 0.2 1 577 53 53 MET CG C 32.3 0.2 1 578 53 53 MET N N 113.1 0.2 1 579 54 54 GLN H H 7.53 0.02 1 580 54 54 GLN HA H 4.24 0.02 1 581 54 54 GLN HB2 H 1.78 0.02 2 582 54 54 GLN HB3 H 2.46 0.02 2 583 54 54 GLN HE21 H 6.872 0.02 2 584 54 54 GLN HE22 H 7.57 0.02 2 585 54 54 GLN HG2 H 2.30 0.02 2 586 54 54 GLN HG3 H 2.44 0.02 2 587 54 54 GLN C C 178.5 0.2 1 588 54 54 GLN CA C 58.9 0.2 1 589 54 54 GLN CB C 28.8 0.2 1 590 54 54 GLN CG C 35.4 0.2 1 591 54 54 GLN N N 117.5 0.2 1 592 54 54 GLN NE2 N 112.1 0.2 1 593 55 55 LEU H H 7.24 0.02 1 594 55 55 LEU HA H 4.03 0.02 1 595 55 55 LEU HB2 H 1.43 0.02 2 596 55 55 LEU HB3 H 1.65 0.02 2 597 55 55 LEU HD1 H 0.87 0.02 1 598 55 55 LEU HD2 H 0.79 0.02 1 599 55 55 LEU HG H 1.57 0.02 1 600 55 55 LEU C C 178.7 0.2 1 601 55 55 LEU CA C 56.9 0.2 1 602 55 55 LEU CB C 41.7 0.2 1 603 55 55 LEU CD1 C 24.7 0.2 1 604 55 55 LEU CD2 C 24.9 0.2 1 605 55 55 LEU CG C 26.9 0.2 1 606 55 55 LEU N N 118.2 0.2 1 607 56 56 LEU H H 8.56 0.02 1 608 56 56 LEU HA H 3.92 0.02 1 609 56 56 LEU HB2 H 1.60 0.02 2 610 56 56 LEU HB3 H 1.76 0.02 2 611 56 56 LEU HD1 H 0.84 0.02 1 612 56 56 LEU HD2 H 0.82 0.02 1 613 56 56 LEU HG H 1.58 0.02 1 614 56 56 LEU C C 177.7 0.2 1 615 56 56 LEU CA C 57.7 0.2 1 616 56 56 LEU CB C 41.3 0.2 1 617 56 56 LEU CD1 C 24.0 0.2 1 618 56 56 LEU CD2 C 25.0 0.2 1 619 56 56 LEU CG C 27.0 0.2 1 620 56 56 LEU N N 120.0 0.2 1 621 57 57 GLU H H 7.22 0.02 1 622 57 57 GLU HA H 3.96 0.02 1 623 57 57 GLU HB2 H 2.00 0.02 2 624 57 57 GLU HB3 H 2.11 0.02 2 625 57 57 GLU HG2 H 2.27 0.02 2 626 57 57 GLU HG3 H 2.36 0.02 2 627 57 57 GLU C C 178.7 0.2 1 628 57 57 GLU CA C 59.3 0.2 1 629 57 57 GLU CB C 29.4 0.2 1 630 57 57 GLU CG C 35.9 0.2 1 631 57 57 GLU N N 117.7 0.2 1 632 58 58 VAL H H 7.17 0.02 1 633 58 58 VAL HA H 3.53 0.02 1 634 58 58 VAL HB H 2.51 0.02 1 635 58 58 VAL HG1 H 0.91 0.02 1 636 58 58 VAL HG2 H 1.08 0.02 1 637 58 58 VAL C C 177.2 0.2 1 638 58 58 VAL CA C 65.6 0.2 1 639 58 58 VAL CB C 31.8 0.2 1 640 58 58 VAL CG1 C 22.1 0.2 1 641 58 58 VAL CG2 C 22.8 0.2 1 642 58 58 VAL N N 116.6 0.2 1 643 59 59 ILE H H 7.34 0.02 1 644 59 59 ILE HA H 3.76 0.02 1 645 59 59 ILE HB H 2.06 0.02 1 646 59 59 ILE HD1 H 0.74 0.02 1 647 59 59 ILE HG12 H 1.45 0.02 2 648 59 59 ILE HG13 H 1.52 0.02 2 649 59 59 ILE HG2 H 0.95 0.02 1 650 59 59 ILE C C 178.7 0.2 1 651 59 59 ILE CA C 64.2 0.2 1 652 59 59 ILE CB C 37.8 0.2 1 653 59 59 ILE CD1 C 12.1 0.2 1 654 59 59 ILE CG1 C 29.6 0.2 1 655 59 59 ILE CG2 C 18.6 0.2 1 656 59 59 ILE N N 118.2 0.2 1 657 60 60 ARG H H 8.96 0.02 1 658 60 60 ARG HA H 3.97 0.02 1 659 60 60 ARG HB2 H 1.80 0.02 2 660 60 60 ARG HB3 H 1.84 0.02 2 661 60 60 ARG HD2 H 3.06 0.02 2 662 60 60 ARG HD3 H 3.11 0.02 2 663 60 60 ARG HE H 7.51 0.02 1 664 60 60 ARG HG2 H 1.63 0.02 2 665 60 60 ARG HG3 H 1.67 0.02 2 666 60 60 ARG C C 177.4 0.2 1 667 60 60 ARG CA C 58.9 0.2 1 668 60 60 ARG CB C 29.6 0.2 1 669 60 60 ARG CD C 43.2 0.2 1 670 60 60 ARG CG C 27.1 0.2 1 671 60 60 ARG CZ C 159.6 0.2 1 672 60 60 ARG N N 120.2 0.2 1 673 60 60 ARG NE N 84.7 0.2 1 674 61 61 ARG H H 7.27 0.02 1 675 61 61 ARG HA H 3.95 0.02 1 676 61 61 ARG HB2 H 1.60 0.02 2 677 61 61 ARG HB3 H 1.63 0.02 2 678 61 61 ARG HD2 H 3.08 0.02 2 679 61 61 ARG HD3 H 3.12 0.02 2 680 61 61 ARG HE H 7.94 0.02 1 681 61 61 ARG HG2 H 1.40 0.02 2 682 61 61 ARG HG3 H 1.73 0.02 2 683 61 61 ARG C C 179.2 0.2 1 684 61 61 ARG CA C 59.2 0.2 1 685 61 61 ARG CB C 29.6 0.2 1 686 61 61 ARG CD C 43.4 0.2 1 687 61 61 ARG CG C 27.6 0.2 1 688 61 61 ARG CZ C 159.5 0.2 1 689 61 61 ARG N N 117.4 0.2 1 690 61 61 ARG NE N 85.0 0.2 1 691 62 62 PHE H H 7.03 0.02 1 692 62 62 PHE HA H 4.18 0.02 1 693 62 62 PHE HB2 H 3.39 0.02 2 694 62 62 PHE HB3 H 3.04 0.02 2 695 62 62 PHE HD1 H 7.30 0.02 3 696 62 62 PHE HE1 H 6.98 0.02 3 697 62 62 PHE C C 178.6 0.2 1 698 62 62 PHE CA C 60.9 0.2 1 699 62 62 PHE CB C 39.6 0.2 1 700 62 62 PHE CD1 C 131.7 0.2 3 701 62 62 PHE CE1 C 131.1 0.2 3 702 62 62 PHE N N 114.2 0.2 1 703 63 63 GLU H H 8.26 0.02 1 704 63 63 GLU HA H 3.86 0.02 1 705 63 63 GLU HB2 H 1.99 0.02 2 706 63 63 GLU HB3 H 2.06 0.02 2 707 63 63 GLU HG2 H 2.03 0.02 2 708 63 63 GLU HG3 H 2.44 0.02 2 709 63 63 GLU C C 180.5 0.2 1 710 63 63 GLU CA C 60.4 0.2 1 711 63 63 GLU CB C 29.6 0.2 1 712 63 63 GLU CG C 37.1 0.2 1 713 63 63 GLU N N 120.4 0.2 1 714 64 64 ASP H H 9.07 0.02 1 715 64 64 ASP HA H 4.43 0.02 1 716 64 64 ASP HB2 H 2.63 0.02 2 717 64 64 ASP HB3 H 2.71 0.02 2 718 64 64 ASP C C 177.4 0.2 1 719 64 64 ASP CA C 56.8 0.2 1 720 64 64 ASP CB C 40.3 0.2 1 721 64 64 ASP N N 120.2 0.2 1 722 65 65 ARG H H 7.11 0.02 1 723 65 65 ARG HA H 4.59 0.02 1 724 65 65 ARG HB2 H 1.94 0.02 2 725 65 65 ARG HB3 H 1.97 0.02 2 726 65 65 ARG HD2 H 3.10 0.02 2 727 65 65 ARG HD3 H 3.20 0.02 2 728 65 65 ARG HE H 7.05 0.02 1 729 65 65 ARG HG2 H 1.71 0.02 2 730 65 65 ARG HG3 H 1.81 0.02 2 731 65 65 ARG C C 176.5 0.2 1 732 65 65 ARG CA C 55.3 0.2 1 733 65 65 ARG CB C 30.8 0.2 1 734 65 65 ARG CD C 44.1 0.2 1 735 65 65 ARG CG C 26.9 0.2 1 736 65 65 ARG CZ C 159.6 0.2 1 737 65 65 ARG N N 115.4 0.2 1 738 65 65 ARG NE N 84.5 0.2 1 739 66 66 GLY H H 8.12 0.02 1 740 66 66 GLY HA2 H 3.78 0.02 2 741 66 66 GLY HA3 H 4.19 0.02 2 742 66 66 GLY C C 174.0 0.2 1 743 66 66 GLY CA C 45.7 0.2 1 744 66 66 GLY N N 109.2 0.2 1 745 67 67 ALA H H 7.91 0.02 1 746 67 67 ALA HA H 4.84 0.02 1 747 67 67 ALA HB H 1.46 0.02 1 748 67 67 ALA C C 177.0 0.2 1 749 67 67 ALA CA C 50.5 0.2 1 750 67 67 ALA CB C 17.8 0.2 1 751 67 67 ALA N N 126.1 0.2 1 752 68 68 MET H H 7.80 0.02 1 753 68 68 MET HA H 4.06 0.02 1 754 68 68 MET HB2 H 2.06 0.02 2 755 68 68 MET HB3 H 2.11 0.02 2 756 68 68 MET HE H 2.05 0.02 1 757 68 68 MET HG2 H 2.54 0.02 2 758 68 68 MET HG3 H 2.71 0.02 2 759 68 68 MET C C 179.1 0.2 1 760 68 68 MET CA C 58.1 0.2 1 761 68 68 MET CB C 30.4 0.2 1 762 68 68 MET CE C 16.9 0.2 1 763 68 68 MET CG C 32.7 0.2 1 764 68 68 MET N N 119.8 0.2 1 765 69 69 GLU H H 8.63 0.02 1 766 69 69 GLU HA H 4.22 0.02 1 767 69 69 GLU HB2 H 2.02 0.02 2 768 69 69 GLU HB3 H 2.08 0.02 2 769 69 69 GLU HG2 H 2.24 0.02 2 770 69 69 GLU HG3 H 2.27 0.02 2 771 69 69 GLU C C 179.8 0.2 1 772 69 69 GLU CA C 59.2 0.2 1 773 69 69 GLU CB C 28.5 0.2 1 774 69 69 GLU CG C 36.1 0.2 1 775 69 69 GLU N N 120.6 0.2 1 776 70 70 ARG H H 7.86 0.02 1 777 70 70 ARG HA H 3.59 0.02 1 778 70 70 ARG HB2 H 1.35 0.02 2 779 70 70 ARG HB3 H 1.64 0.02 2 780 70 70 ARG HD2 H 3.11 0.02 2 781 70 70 ARG HD3 H 3.17 0.02 2 782 70 70 ARG HG2 H 1.36 0.02 2 783 70 70 ARG HG3 H 1.70 0.02 2 784 70 70 ARG C C 177.1 0.2 1 785 70 70 ARG CA C 59.6 0.2 1 786 70 70 ARG CB C 29.9 0.2 1 787 70 70 ARG CD C 43.3 0.2 1 788 70 70 ARG CG C 28.3 0.2 1 789 70 70 ARG N N 120.4 0.2 1 790 71 71 ALA H H 7.91 0.02 1 791 71 71 ALA HA H 3.54 0.02 1 792 71 71 ALA HB H 1.62 0.02 1 793 71 71 ALA C C 178.9 0.2 1 794 71 71 ALA CA C 55.2 0.2 1 795 71 71 ALA CB C 19.3 0.2 1 796 71 71 ALA N N 120.8 0.2 1 797 72 72 ASN H H 7.47 0.02 1 798 72 72 ASN HA H 4.36 0.02 1 799 72 72 ASN HB2 H 2.82 0.02 2 800 72 72 ASN HB3 H 2.90 0.02 2 801 72 72 ASN HD21 H 6.992 0.02 2 802 72 72 ASN HD22 H 7.656 0.02 2 803 72 72 ASN C C 177.9 0.2 1 804 72 72 ASN CA C 56.0 0.2 1 805 72 72 ASN CB C 38.3 0.2 1 806 72 72 ASN N N 115.6 0.2 1 807 72 72 ASN ND2 N 113.9 0.2 1 808 73 73 LYS H H 7.86 0.02 1 809 73 73 LYS HA H 3.96 0.02 1 810 73 73 LYS HB2 H 1.50 0.02 2 811 73 73 LYS HB3 H 1.77 0.02 2 812 73 73 LYS HG2 H 1.41 0.02 2 813 73 73 LYS HG3 H 1.63 0.02 2 814 73 73 LYS C C 178.3 0.2 1 815 73 73 LYS CA C 59.8 0.2 1 816 73 73 LYS CB C 33.0 0.2 1 817 73 73 LYS CD C 29.6 0.2 1 818 73 73 LYS CE C 41.9 0.2 1 819 73 73 LYS CG C 25.7 0.2 1 820 73 73 LYS N N 120.1 0.2 1 821 74 74 ALA H H 8.44 0.02 1 822 74 74 ALA HA H 3.72 0.02 1 823 74 74 ALA HB H 1.04 0.02 1 824 74 74 ALA C C 179.5 0.2 1 825 74 74 ALA CA C 55.8 0.2 1 826 74 74 ALA CB C 18.6 0.2 1 827 74 74 ALA N N 121.5 0.2 1 828 75 75 ARG H H 8.00 0.02 1 829 75 75 ARG HA H 3.62 0.02 1 830 75 75 ARG HB2 H 1.80 0.02 2 831 75 75 ARG HB3 H 2.10 0.02 2 832 75 75 ARG HD2 H 3.13 0.02 2 833 75 75 ARG HD3 H 3.29 0.02 2 834 75 75 ARG HE H 7.40 0.02 1 835 75 75 ARG HG2 H 1.47 0.02 2 836 75 75 ARG HG3 H 1.52 0.02 2 837 75 75 ARG C C 178.3 0.2 1 838 75 75 ARG CA C 60.8 0.2 1 839 75 75 ARG CB C 30.1 0.2 1 840 75 75 ARG CD C 43.1 0.2 1 841 75 75 ARG CG C 27.6 0.2 1 842 75 75 ARG CZ C 159.6 0.2 1 843 75 75 ARG N N 118.4 0.2 1 844 75 75 ARG NE N 82.5 0.2 1 845 76 76 ARG H H 8.00 0.02 1 846 76 76 ARG HA H 4.04 0.02 1 847 76 76 ARG HB2 H 1.98 0.02 2 848 76 76 ARG HB3 H 2.00 0.02 2 849 76 76 ARG HG2 H 1.66 0.02 2 850 76 76 ARG HG3 H 1.83 0.02 2 851 76 76 ARG C C 180.1 0.2 1 852 76 76 ARG CA C 59.5 0.2 1 853 76 76 ARG CB C 30.3 0.2 1 854 76 76 ARG CD C 43.6 0.2 1 855 76 76 ARG CG C 27.8 0.2 1 856 76 76 ARG N N 118.3 0.2 1 857 77 77 ARG H H 9.00 0.02 1 858 77 77 ARG HA H 4.35 0.02 1 859 77 77 ARG HB2 H 1.89 0.02 2 860 77 77 ARG HB3 H 2.21 0.02 2 861 77 77 ARG HG2 H 2.09 0.02 2 862 77 77 ARG HG3 H 2.17 0.02 2 863 77 77 ARG C C 179.0 0.2 1 864 77 77 ARG CA C 59.6 0.2 1 865 77 77 ARG CB C 30.6 0.2 1 866 77 77 ARG CG C 27.9 0.2 1 867 77 77 ARG N N 119.8 0.2 1 868 78 78 CYS H H 8.56 0.02 1 869 78 78 CYS HA H 4.26 0.02 1 870 78 78 CYS HB2 H 2.52 0.02 2 871 78 78 CYS HB3 H 3.26 0.02 2 872 78 78 CYS C C 177.2 0.2 1 873 78 78 CYS CA C 66.3 0.2 1 874 78 78 CYS CB C 26.9 0.2 1 875 78 78 CYS N N 115.8 0.2 1 876 79 79 GLY H H 8.31 0.02 1 877 79 79 GLY HA2 H 4.16 0.02 2 878 79 79 GLY HA3 H 4.18 0.02 2 879 79 79 GLY C C 175.4 0.2 1 880 79 79 GLY CA C 48.2 0.2 1 881 79 79 GLY N N 106.4 0.2 1 882 80 80 GLU H H 7.89 0.02 1 883 80 80 GLU HA H 4.00 0.02 1 884 80 80 GLU HB2 H 2.12 0.02 2 885 80 80 GLU HB3 H 2.33 0.02 2 886 80 80 GLU HG2 H 2.46 0.02 2 887 80 80 GLU HG3 H 2.72 0.02 2 888 80 80 GLU C C 179.1 0.2 1 889 80 80 GLU CA C 59.7 0.2 1 890 80 80 GLU CB C 29.9 0.2 1 891 80 80 GLU CG C 37.4 0.2 1 892 80 80 GLU N N 120.9 0.2 1 893 81 81 VAL H H 7.23 0.02 1 894 81 81 VAL HA H 2.63 0.02 1 895 81 81 VAL HB H 1.88 0.02 1 896 81 81 VAL HG1 H -0.07 0.02 1 897 81 81 VAL HG2 H 0.34 0.02 1 898 81 81 VAL C C 178.2 0.2 1 899 81 81 VAL CA C 66.7 0.2 1 900 81 81 VAL CB C 30.5 0.2 1 901 81 81 VAL CG1 C 21.4 0.2 1 902 81 81 VAL CG2 C 22.2 0.2 1 903 81 81 VAL N N 121.7 0.2 1 904 82 82 PHE H H 8.02 0.02 1 905 82 82 PHE HA H 4.01 0.02 1 906 82 82 PHE HB2 H 2.85 0.02 2 907 82 82 PHE HB3 H 3.16 0.02 2 908 82 82 PHE HD1 H 7.42 0.02 3 909 82 82 PHE HE1 H 7.39 0.02 3 910 82 82 PHE HZ H 7.10 0.02 1 911 82 82 PHE C C 178.3 0.2 1 912 82 82 PHE CA C 63.3 0.2 1 913 82 82 PHE CB C 39.3 0.2 1 914 82 82 PHE CD1 C 132.8 0.2 3 915 82 82 PHE CE1 C 131.0 0.2 3 916 82 82 PHE CZ C 129.2 0.2 1 917 82 82 PHE N N 116.7 0.2 1 918 83 83 ARG H H 8.68 0.02 1 919 83 83 ARG HA H 3.94 0.02 1 920 83 83 ARG HB2 H 1.91 0.02 2 921 83 83 ARG HB3 H 1.99 0.02 2 922 83 83 ARG HG2 H 1.63 0.02 2 923 83 83 ARG HG3 H 1.86 0.02 2 924 83 83 ARG C C 178.1 0.2 1 925 83 83 ARG CA C 60.3 0.2 1 926 83 83 ARG CB C 29.9 0.2 1 927 83 83 ARG CD C 43.3 0.2 1 928 83 83 ARG CG C 28.0 0.2 1 929 83 83 ARG N N 118.5 0.2 1 930 84 84 TYR H H 7.98 0.02 1 931 84 84 TYR HA H 4.29 0.02 1 932 84 84 TYR HB2 H 2.97 0.02 2 933 84 84 TYR HB3 H 3.18 0.02 2 934 84 84 TYR HD1 H 7.00 0.02 3 935 84 84 TYR HE1 H 6.49 0.02 3 936 84 84 TYR C C 178.7 0.2 1 937 84 84 TYR CA C 61.3 0.2 1 938 84 84 TYR CB C 38.7 0.2 1 939 84 84 TYR CD1 C 132.9 0.2 3 940 84 84 TYR CE1 C 117.7 0.2 3 941 84 84 TYR N N 121.1 0.2 1 942 85 85 ALA H H 8.45 0.02 1 943 85 85 ALA HA H 3.61 0.02 1 944 85 85 ALA HB H 1.50 0.02 1 945 85 85 ALA C C 178.1 0.2 1 946 85 85 ALA CA C 55.0 0.2 1 947 85 85 ALA CB C 19.3 0.2 1 948 85 85 ALA N N 123.2 0.2 1 949 86 86 ILE H H 8.37 0.02 1 950 86 86 ILE HA H 4.13 0.02 1 951 86 86 ILE HB H 1.95 0.02 1 952 86 86 ILE HD1 H 0.64 0.02 1 953 86 86 ILE HG12 H 0.53 0.02 2 954 86 86 ILE HG13 H 1.74 0.02 2 955 86 86 ILE HG2 H 0.89 0.02 1 956 86 86 ILE C C 180.8 0.2 1 957 86 86 ILE CA C 64.5 0.2 1 958 86 86 ILE CB C 38.4 0.2 1 959 86 86 ILE CD1 C 14.1 0.2 1 960 86 86 ILE CG1 C 29.1 0.2 1 961 86 86 ILE CG2 C 16.8 0.2 1 962 86 86 ILE N N 119.7 0.2 1 963 87 87 VAL H H 8.47 0.02 1 964 87 87 VAL HA H 3.96 0.02 1 965 87 87 VAL HB H 2.20 0.02 1 966 87 87 VAL HG1 H 0.99 0.02 1 967 87 87 VAL HG2 H 1.09 0.02 1 968 87 87 VAL C C 177.8 0.2 1 969 87 87 VAL CA C 65.5 0.2 1 970 87 87 VAL CB C 31.6 0.2 1 971 87 87 VAL CG1 C 21.0 0.2 1 972 87 87 VAL CG2 C 22.0 0.2 1 973 87 87 VAL N N 120.1 0.2 1 974 88 88 THR H H 7.33 0.02 1 975 88 88 THR HA H 4.36 0.02 1 976 88 88 THR HB H 4.38 0.02 1 977 88 88 THR HG2 H 0.66 0.02 1 978 88 88 THR C C 175.0 0.2 1 979 88 88 THR CA C 61.2 0.2 1 980 88 88 THR CB C 69.3 0.2 1 981 88 88 THR CG2 C 21.0 0.2 1 982 88 88 THR N N 106.6 0.2 1 983 89 89 GLY H H 7.71 0.02 1 984 89 89 GLY HA2 H 3.95 0.02 2 985 89 89 GLY HA3 H 4.07 0.02 2 986 89 89 GLY C C 175.2 0.2 1 987 89 89 GLY CA C 46.9 0.2 1 988 89 89 GLY N N 109.1 0.2 1 989 90 90 ARG H H 8.67 0.02 1 990 90 90 ARG HA H 4.38 0.02 1 991 90 90 ARG HB2 H 1.39 0.02 2 992 90 90 ARG HB3 H 2.08 0.02 2 993 90 90 ARG HD2 H 3.04 0.02 2 994 90 90 ARG HD3 H 3.18 0.02 2 995 90 90 ARG HE H 6.24 0.02 1 996 90 90 ARG HG2 H 1.59 0.02 2 997 90 90 ARG HG3 H 1.74 0.02 2 998 90 90 ARG C C 174.0 0.2 1 999 90 90 ARG CA C 56.4 0.2 1 1000 90 90 ARG CB C 31.8 0.2 1 1001 90 90 ARG CD C 43.0 0.2 1 1002 90 90 ARG CG C 28.1 0.2 1 1003 90 90 ARG CZ C 160.4 0.2 1 1004 90 90 ARG N N 118.8 0.2 1 1005 90 90 ARG NE N 81.5 0.2 1 1006 91 91 ALA H H 7.34 0.02 1 1007 91 91 ALA HA H 4.54 0.02 1 1008 91 91 ALA HB H 1.43 0.02 1 1009 91 91 ALA C C 174.9 0.2 1 1010 91 91 ALA CA C 51.1 0.2 1 1011 91 91 ALA CB C 22.5 0.2 1 1012 91 91 ALA N N 117.4 0.2 1 1013 92 92 LYS H H 9.10 0.02 1 1014 92 92 LYS HA H 4.58 0.02 1 1015 92 92 LYS HB2 H 1.66 0.02 2 1016 92 92 LYS HB3 H 1.79 0.02 2 1017 92 92 LYS HG2 H 1.30 0.02 2 1018 92 92 LYS HG3 H 1.32 0.02 2 1019 92 92 LYS C C 175.1 0.2 1 1020 92 92 LYS CA C 56.2 0.2 1 1021 92 92 LYS CB C 35.2 0.2 1 1022 92 92 LYS CD C 28.9 0.2 1 1023 92 92 LYS CG C 24.6 0.2 1 1024 92 92 LYS N N 116.4 0.2 1 1025 93 93 TYR H H 7.83 0.02 1 1026 93 93 TYR HA H 4.75 0.02 1 1027 93 93 TYR HB2 H 2.77 0.02 2 1028 93 93 TYR HB3 H 2.99 0.02 2 1029 93 93 TYR HD1 H 7.05 0.02 3 1030 93 93 TYR HE1 H 6.68 0.02 3 1031 93 93 TYR C C 172.5 0.2 1 1032 93 93 TYR CA C 56.5 0.2 1 1033 93 93 TYR CB C 41.1 0.2 1 1034 93 93 TYR CD1 C 133.1 0.2 3 1035 93 93 TYR CE1 C 118.0 0.2 3 1036 93 93 TYR N N 120.7 0.2 1 1037 94 94 ASN H H 8.04 0.02 1 1038 94 94 ASN HA H 4.53 0.02 1 1039 94 94 ASN HB2 H 2.26 0.02 2 1040 94 94 ASN HB3 H 2.84 0.02 2 1041 94 94 ASN HD21 H 6.641 0.02 2 1042 94 94 ASN HD22 H 7.658 0.02 2 1043 94 94 ASN CA C 47.6 0.2 1 1044 94 94 ASN CB C 39.7 0.2 1 1045 94 94 ASN N N 124.1 0.2 1 1046 94 94 ASN ND2 N 109.5 0.2 1 1047 95 95 PRO HA H 4.22 0.02 1 1048 95 95 PRO HB2 H 1.39 0.02 2 1049 95 95 PRO HB3 H 2.01 0.02 2 1050 95 95 PRO HD2 H 2.01 0.02 2 1051 95 95 PRO HD3 H 2.08 0.02 2 1052 95 95 PRO HG2 H 0.91 0.02 2 1053 95 95 PRO HG3 H 1.44 0.02 2 1054 95 95 PRO C C 176.9 0.2 1 1055 95 95 PRO CA C 62.5 0.2 1 1056 95 95 PRO CB C 32.3 0.2 1 1057 95 95 PRO CD C 49.2 0.2 1 1058 95 95 PRO CG C 26.4 0.2 1 1059 96 96 ALA H H 7.48 0.02 1 1060 96 96 ALA HA H 3.97 0.02 1 1061 96 96 ALA HB H 1.35 0.02 1 1062 96 96 ALA CA C 56.0 0.2 1 1063 96 96 ALA CB C 16.6 0.2 1 1064 96 96 ALA N N 121.5 0.2 1 1065 97 97 PRO HA H 4.28 0.02 1 1066 97 97 PRO HB2 H 1.80 0.02 2 1067 97 97 PRO HB3 H 2.26 0.02 2 1068 97 97 PRO HD2 H 3.28 0.02 2 1069 97 97 PRO HD3 H 3.43 0.02 2 1070 97 97 PRO HG2 H 1.84 0.02 2 1071 97 97 PRO HG3 H 1.90 0.02 2 1072 97 97 PRO C C 177.8 0.2 1 1073 97 97 PRO CA C 65.3 0.2 1 1074 97 97 PRO CB C 31.4 0.2 1 1075 97 97 PRO CD C 49.9 0.2 1 1076 97 97 PRO CG C 27.7 0.2 1 1077 98 98 ASP H H 7.44 0.02 1 1078 98 98 ASP HA H 4.66 0.02 1 1079 98 98 ASP HB2 H 2.63 0.02 2 1080 98 98 ASP HB3 H 2.81 0.02 2 1081 98 98 ASP C C 177.2 0.2 1 1082 98 98 ASP CA C 55.3 0.2 1 1083 98 98 ASP CB C 40.5 0.2 1 1084 98 98 ASP N N 116.8 0.2 1 1085 99 99 LEU H H 7.68 0.02 1 1086 99 99 LEU HA H 4.18 0.02 1 1087 99 99 LEU HB2 H 1.59 0.02 2 1088 99 99 LEU HB3 H 1.62 0.02 2 1089 99 99 LEU HD1 H 0.84 0.02 1 1090 99 99 LEU HD2 H 0.78 0.02 1 1091 99 99 LEU HG H 1.55 0.02 1 1092 99 99 LEU C C 177.4 0.2 1 1093 99 99 LEU CA C 56.3 0.2 1 1094 99 99 LEU CB C 42.1 0.2 1 1095 99 99 LEU CD1 C 25.4 0.2 1 1096 99 99 LEU CD2 C 24.1 0.2 1 1097 99 99 LEU CG C 27.0 0.2 1 1098 99 99 LEU N N 120.0 0.2 1 1099 100 100 ALA H H 7.91 0.02 1 1100 100 100 ALA HA H 4.00 0.02 1 1101 100 100 ALA HB H 1.38 0.02 1 1102 100 100 ALA C C 179.1 0.2 1 1103 100 100 ALA CA C 54.8 0.2 1 1104 100 100 ALA CB C 18.3 0.2 1 1105 100 100 ALA N N 121.8 0.2 1 1106 101 101 ASP H H 8.02 0.02 1 1107 101 101 ASP HA H 4.43 0.02 1 1108 101 101 ASP HB2 H 2.61 0.02 2 1109 101 101 ASP HB3 H 2.65 0.02 2 1110 101 101 ASP C C 177.5 0.2 1 1111 101 101 ASP CA C 55.8 0.2 1 1112 101 101 ASP CB C 40.8 0.2 1 1113 101 101 ASP N N 117.5 0.2 1 1114 102 102 ALA H H 7.92 0.02 1 1115 102 102 ALA HA H 4.20 0.02 1 1116 102 102 ALA HB H 1.42 0.02 1 1117 102 102 ALA C C 178.9 0.2 1 1118 102 102 ALA CA C 53.7 0.2 1 1119 102 102 ALA CB C 18.9 0.2 1 1120 102 102 ALA N N 123.1 0.2 1 1121 103 103 MET H H 8.03 0.02 1 1122 103 103 MET HA H 4.29 0.02 1 1123 103 103 MET HB2 H 2.02 0.02 2 1124 103 103 MET HB3 H 2.15 0.02 2 1125 103 103 MET HE H 1.97 0.02 1 1126 103 103 MET HG2 H 2.49 0.02 2 1127 103 103 MET HG3 H 2.63 0.02 2 1128 103 103 MET C C 177.1 0.2 1 1129 103 103 MET CA C 56.3 0.2 1 1130 103 103 MET CB C 32.4 0.2 1 1131 103 103 MET CE C 16.8 0.2 1 1132 103 103 MET CG C 32.2 0.2 1 1133 103 103 MET N N 116.7 0.2 1 1134 104 104 LYS H H 8.01 0.02 1 1135 104 104 LYS HA H 4.13 0.02 1 1136 104 104 LYS HB2 H 1.79 0.02 2 1137 104 104 LYS HB3 H 1.81 0.02 2 1138 104 104 LYS HG2 H 1.39 0.02 2 1139 104 104 LYS HG3 H 1.50 0.02 2 1140 104 104 LYS C C 177.8 0.2 1 1141 104 104 LYS CA C 57.9 0.2 1 1142 104 104 LYS CB C 32.5 0.2 1 1143 104 104 LYS CD C 29.1 0.2 1 1144 104 104 LYS CE C 42.0 0.2 1 1145 104 104 LYS CG C 24.9 0.2 1 1146 104 104 LYS N N 120.6 0.2 1 1147 105 105 GLY H H 8.19 0.02 1 1148 105 105 GLY HA2 H 3.85 0.02 2 1149 105 105 GLY HA3 H 3.90 0.02 2 1150 105 105 GLY C C 174.4 0.2 1 1151 105 105 GLY CA C 45.7 0.2 1 1152 105 105 GLY N N 108.1 0.2 1 1153 106 106 TYR H H 7.88 0.02 1 1154 106 106 TYR HA H 4.42 0.02 1 1155 106 106 TYR HB2 H 2.97 0.02 2 1156 106 106 TYR HB3 H 3.00 0.02 2 1157 106 106 TYR HD1 H 7.03 0.02 3 1158 106 106 TYR HE1 H 6.73 0.02 3 1159 106 106 TYR C C 176.1 0.2 1 1160 106 106 TYR CA C 58.8 0.2 1 1161 106 106 TYR CB C 38.7 0.2 1 1162 106 106 TYR CD1 C 133.1 0.2 3 1163 106 106 TYR CE1 C 118.1 0.2 3 1164 106 106 TYR N N 120.6 0.2 1 1165 107 107 ARG H H 8.08 0.02 1 1166 107 107 ARG C C 176.2 0.2 1 1167 107 107 ARG CA C 56.3 0.2 1 1168 107 107 ARG CB C 30.7 0.2 1 1169 107 107 ARG CD C 43.2 0.2 1 1170 107 107 ARG CG C 27.1 0.2 1 1171 107 107 ARG N N 122.0 0.2 1 1172 108 108 LYS H H 8.06 0.02 1 1173 108 108 LYS C C 176.8 0.2 1 1174 108 108 LYS CA C 57.0 0.2 1 1175 108 108 LYS CB C 32.8 0.2 1 1176 108 108 LYS CD C 29.0 0.2 1 1177 108 108 LYS CE C 42.0 0.2 1 1178 108 108 LYS CG C 24.6 0.2 1 1179 108 108 LYS N N 121.9 0.2 1 1180 109 109 LYS H H 8.18 0.02 1 1181 109 109 LYS C C 176.4 0.2 1 1182 109 109 LYS CA C 56.7 0.2 1 1183 109 109 LYS CB C 33.0 0.2 1 1184 109 109 LYS CD C 28.9 0.2 1 1185 109 109 LYS CE C 42.1 0.2 1 1186 109 109 LYS CG C 24.6 0.2 1 1187 109 109 LYS N N 121.8 0.2 1 1188 110 110 ASN H H 8.35 0.02 1 1189 110 110 ASN HB2 H 2.64 0.02 2 1190 110 110 ASN HB3 H 2.77 0.02 2 1191 110 110 ASN HD21 H 6.852 0.02 2 1192 110 110 ASN HD22 H 7.523 0.02 2 1193 110 110 ASN C C 175.2 0.2 1 1194 110 110 ASN CA C 53.5 0.2 1 1195 110 110 ASN CB C 38.7 0.2 1 1196 110 110 ASN N N 119.4 0.2 1 1197 110 110 ASN ND2 N 113.0 0.2 1 1198 111 111 LEU H H 8.16 0.02 1 1199 111 111 LEU HA H 4.25 0.02 1 1200 111 111 LEU HB2 H 1.49 0.02 2 1201 111 111 LEU HB3 H 1.56 0.02 2 1202 111 111 LEU HD1 H 0.86 0.02 1 1203 111 111 LEU HD2 H 0.79 0.02 1 1204 111 111 LEU HG H 1.55 0.02 1 1205 111 111 LEU C C 177.4 0.2 1 1206 111 111 LEU CA C 55.4 0.2 1 1207 111 111 LEU CB C 42.2 0.2 1 1208 111 111 LEU CD1 C 25.1 0.2 1 1209 111 111 LEU CD2 C 23.3 0.2 1 1210 111 111 LEU CG C 26.9 0.2 1 1211 111 111 LEU N N 122.3 0.2 1 1212 112 112 GLU H H 8.24 0.02 1 1213 112 112 GLU C C 176.3 0.2 1 1214 112 112 GLU CA C 56.7 0.2 1 1215 112 112 GLU CB C 30.1 0.2 1 1216 112 112 GLU N N 120.7 0.2 1 1217 113 113 HIS H H 8.19 0.02 1 1218 113 113 HIS C C 174.0 0.2 1 1219 113 113 HIS CA C 56.1 0.2 1 1220 113 113 HIS CB C 30.4 0.2 1 1221 113 113 HIS N N 119.6 0.2 1 1222 114 114 HIS H H 8.06 0.02 1 1223 114 114 HIS CA C 57.3 0.2 1 1224 114 114 HIS CB C 30.4 0.2 1 1225 114 114 HIS N N 125.4 0.2 1 stop_ save_