data_5589 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for V. cholerae VC0424 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Ni Shuisong . . 4 Kennedy Michael A. . stop_ _BMRB_accession_number 5589 _BMRB_flat_file_name bmr5589.str _Entry_type new _Submission_date 2002-11-14 _Accession_date 2002-11-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 717 '15N chemical shifts' 130 '13C chemical shifts' 552 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of Vibrio cholorae protein VC0424: A variation of the Ferredoxin-like fold ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Ni S. . . 3 Goldsmith-Fischman S. . . 4 Cort J. R. . 5 Honig B. . . 6 Kennedy M. A. . stop_ _Journal_abbreviation "Protein Sci." _Journal_volume 12 _Journal_issue ? _Page_first 1562 _Page_last 1566 _Year 2003 loop_ _Keyword VC0424 NMR "ferredoxin-like fold" stop_ save_ ################################## # Molecular system description # ################################## save_system_VC0424 _Saveframe_category molecular_system _Mol_system_name VC0424 _Abbreviation_common VC0424 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VC0424 $VC0424 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1NXI . . stop_ save_ ######################## # Monomeric polymers # ######################## save_VC0424 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VC0424 _Name_variant . _Abbreviation_common VC0424 _Molecular_mass 15324 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MSHQDDYLSVEELIEIQKEE TRDIIQALLEDGSDPDALYE IEHHLFAEDFDKLEKAAVEA FKMGFEVLEAEETEDEDGNK LLCFDATMQSALDAKLIDEQ VEKLVNLAEKFDIIYDGWGT YYEGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 HIS 4 GLN 5 ASP 6 ASP 7 TYR 8 LEU 9 SER 10 VAL 11 GLU 12 GLU 13 LEU 14 ILE 15 GLU 16 ILE 17 GLN 18 LYS 19 GLU 20 GLU 21 THR 22 ARG 23 ASP 24 ILE 25 ILE 26 GLN 27 ALA 28 LEU 29 LEU 30 GLU 31 ASP 32 GLY 33 SER 34 ASP 35 PRO 36 ASP 37 ALA 38 LEU 39 TYR 40 GLU 41 ILE 42 GLU 43 HIS 44 HIS 45 LEU 46 PHE 47 ALA 48 GLU 49 ASP 50 PHE 51 ASP 52 LYS 53 LEU 54 GLU 55 LYS 56 ALA 57 ALA 58 VAL 59 GLU 60 ALA 61 PHE 62 LYS 63 MET 64 GLY 65 PHE 66 GLU 67 VAL 68 LEU 69 GLU 70 ALA 71 GLU 72 GLU 73 THR 74 GLU 75 ASP 76 GLU 77 ASP 78 GLY 79 ASN 80 LYS 81 LEU 82 LEU 83 CYS 84 PHE 85 ASP 86 ALA 87 THR 88 MET 89 GLN 90 SER 91 ALA 92 LEU 93 ASP 94 ALA 95 LYS 96 LEU 97 ILE 98 ASP 99 GLU 100 GLN 101 VAL 102 GLU 103 LYS 104 LEU 105 VAL 106 ASN 107 LEU 108 ALA 109 GLU 110 LYS 111 PHE 112 ASP 113 ILE 114 ILE 115 TYR 116 ASP 117 GLY 118 TRP 119 GLY 120 THR 121 TYR 122 TYR 123 GLU 124 GLY 125 LEU 126 GLU 127 HIS 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS 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 $VC0424 "V. cholerae" 666 Eubacteria . Vibrio cholerae N16961 VC0424 "ATCC genomic DNA. Cat. no. 51394D" stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $VC0424 'recombinant technology' "E. coli" Escherichia coli . plasmid pet28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $VC0424 . mM 1 2 "[U-15N; U-13C]" "Tris buffer" 20 mM . . . NaCl 500 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 98 loop_ _Task "processing data" stop_ _Details MSI save_ save_XPLOR _Saveframe_category software _Name XPLOR _Version 3.84 loop_ _Task "structure calculations" stop_ _Citation_label $ref_1 save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.98 loop_ _Task "chemical shift and noesy assignments" stop_ _Details "http://www.cgl.ucsf/home/sparky" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC 1H-13C HSQC 15N-edited NOESY-HQSC HCC-TOCSY-NNH HCCH-TOCSY 13C-edited NOESY-HSQC CBCACOCAHA HNCO HNCACB CBCA(CO)NH CC-TOCSY-NNH HNHA HNHB 4D CC-NOESY ; _Details ; 4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O. ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_VC0424_shifts _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name VC0424 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 HIS N N 120.9 0.1 1 2 4 GLN HE21 H 6.87 0.02 2 3 4 GLN HE22 H 7.66 0.02 2 4 4 GLN C C 175.7 0.1 1 5 4 GLN CA C 56.4 0.1 1 6 4 GLN CB C 29.6 0.1 1 7 4 GLN NE2 N 112.1 0.1 1 8 5 ASP H H 8.45 0.02 1 9 5 ASP HA H 4.63 0.02 1 10 5 ASP HB2 H 2.73 0.02 2 11 5 ASP HB3 H 2.63 0.02 2 12 5 ASP C C 175.7 0.1 1 13 5 ASP CA C 54.9 0.1 1 14 5 ASP CB C 41.5 0.1 1 15 5 ASP N N 121.0 0.1 1 16 6 ASP H H 8.21 0.02 1 17 6 ASP HA H 4.60 0.02 1 18 6 ASP HB2 H 2.63 0.02 1 19 6 ASP HB3 H 2.63 0.02 1 20 6 ASP C C 175.5 0.1 1 21 6 ASP CA C 54.6 0.1 1 22 6 ASP CB C 41.3 0.1 1 23 6 ASP N N 119.8 0.1 1 24 7 TYR H H 8.03 0.02 1 25 7 TYR HA H 4.59 0.02 1 26 7 TYR HB2 H 3.04 0.02 1 27 7 TYR HB3 H 3.04 0.02 1 28 7 TYR HD1 H 7.14 0.02 1 29 7 TYR HD2 H 7.14 0.02 1 30 7 TYR HE1 H 6.87 0.02 1 31 7 TYR HE2 H 6.87 0.02 1 32 7 TYR C C 175.2 0.1 1 33 7 TYR CA C 58.0 0.1 1 34 7 TYR CB C 39.1 0.1 1 35 7 TYR CD1 C 133.2 0.1 1 36 7 TYR CD2 C 133.2 0.1 1 37 7 TYR CE1 C 118.3 0.1 1 38 7 TYR CE2 C 118.3 0.1 1 39 7 TYR N N 119.8 0.1 1 40 8 LEU H H 7.98 0.02 1 41 8 LEU HA H 4.46 0.02 1 42 8 LEU HB2 H 1.51 0.02 2 43 8 LEU HB3 H 1.62 0.02 2 44 8 LEU HG H 1.61 0.02 1 45 8 LEU HD1 H 0.87 0.02 2 46 8 LEU HD2 H 0.89 0.02 2 47 8 LEU C C 176.3 0.1 1 48 8 LEU CA C 54.7 0.1 1 49 8 LEU CB C 43.7 0.1 1 50 8 LEU CG C 27.2 0.1 1 51 8 LEU CD1 C 24.2 0.1 2 52 8 LEU CD2 C 26.0 0.1 2 53 8 LEU N N 125.1 0.1 1 54 9 SER H H 8.68 0.02 1 55 9 SER HA H 4.46 0.02 1 56 9 SER HB2 H 4.12 0.02 2 57 9 SER HB3 H 4.41 0.02 2 58 9 SER C C 174.8 0.1 1 59 9 SER CA C 57.5 0.1 1 60 9 SER CB C 65.6 0.1 1 61 9 SER N N 118.3 0.1 1 62 10 VAL H H 8.73 0.02 1 63 10 VAL HA H 3.70 0.02 1 64 10 VAL HB H 2.07 0.02 1 65 10 VAL HG1 H 0.97 0.02 2 66 10 VAL HG2 H 1.08 0.02 2 67 10 VAL C C 177.2 0.1 1 68 10 VAL CA C 66.8 0.1 1 69 10 VAL CB C 31.9 0.1 1 70 10 VAL CG1 C 21.3 0.1 2 71 10 VAL CG2 C 23.1 0.1 2 72 10 VAL N N 121.5 0.1 1 73 11 GLU H H 8.55 0.02 1 74 11 GLU HA H 3.95 0.02 1 75 11 GLU HB2 H 2.04 0.02 1 76 11 GLU HB3 H 2.04 0.02 1 77 11 GLU HG2 H 2.34 0.02 2 78 11 GLU HG3 H 2.44 0.02 2 79 11 GLU C C 179.5 0.1 1 80 11 GLU CA C 60.7 0.1 1 81 11 GLU CB C 29.1 0.1 1 82 11 GLU CG C 36.9 0.1 1 83 11 GLU N N 117.8 0.1 1 84 12 GLU H H 7.79 0.02 1 85 12 GLU HA H 4.11 0.02 1 86 12 GLU HB2 H 2.09 0.02 1 87 12 GLU HB3 H 2.09 0.02 1 88 12 GLU HG2 H 2.33 0.02 2 89 12 GLU HG3 H 2.42 0.02 2 90 12 GLU C C 178.9 0.1 1 91 12 GLU CA C 59.4 0.1 1 92 12 GLU CB C 30.6 0.1 1 93 12 GLU CG C 37.6 0.1 1 94 12 GLU N N 119.9 0.1 1 95 13 LEU H H 8.45 0.02 1 96 13 LEU HA H 4.09 0.02 1 97 13 LEU HB2 H 1.75 0.02 2 98 13 LEU HB3 H 1.88 0.02 2 99 13 LEU HG H 1.73 0.02 1 100 13 LEU HD1 H 0.94 0.02 2 101 13 LEU HD2 H 1.05 0.02 2 102 13 LEU C C 179.9 0.1 1 103 13 LEU CA C 58.5 0.1 1 104 13 LEU CB C 42.0 0.1 1 105 13 LEU CG C 27.1 0.1 1 106 13 LEU CD1 C 26.0 0.1 2 107 13 LEU CD2 C 25.0 0.1 2 108 13 LEU N N 121.5 0.1 1 109 14 ILE H H 8.62 0.02 1 110 14 ILE HA H 3.65 0.02 1 111 14 ILE HB H 2.09 0.02 1 112 14 ILE HG12 H 1.12 0.02 2 113 14 ILE HG13 H 1.82 0.02 2 114 14 ILE HG2 H 0.92 0.02 1 115 14 ILE HD1 H 0.84 0.02 1 116 14 ILE C C 178.7 0.1 1 117 14 ILE CA C 65.3 0.1 1 118 14 ILE CB C 37.7 0.1 1 119 14 ILE CG1 C 30.2 0.1 1 120 14 ILE CG2 C 17.2 0.1 1 121 14 ILE CD1 C 13.3 0.1 1 122 14 ILE N N 119.7 0.1 1 123 15 GLU H H 7.79 0.02 1 124 15 GLU HA H 4.05 0.02 1 125 15 GLU HB2 H 2.24 0.02 2 126 15 GLU HG2 H 2.44 0.02 2 127 15 GLU HG3 H 2.38 0.02 2 128 15 GLU C C 179.5 0.1 1 129 15 GLU CA C 60.0 0.1 1 130 15 GLU CB C 29.6 0.1 1 131 15 GLU CG C 35.9 0.1 1 132 15 GLU N N 120.5 0.1 1 133 16 ILE H H 8.09 0.02 1 134 16 ILE HA H 3.95 0.02 1 135 16 ILE HB H 2.01 0.02 1 136 16 ILE HG12 H 1.24 0.02 1 137 16 ILE HG13 H 1.84 0.02 1 138 16 ILE HG2 H 1.01 0.02 1 139 16 ILE HD1 H 0.93 0.02 1 140 16 ILE C C 179.4 0.1 1 141 16 ILE CA C 65.2 0.1 1 142 16 ILE CB C 39.0 0.1 1 143 16 ILE CG1 C 29.6 0.1 1 144 16 ILE CG2 C 17.4 0.1 1 145 16 ILE CD1 C 14.2 0.1 1 146 16 ILE N N 121.0 0.1 1 147 17 GLN H H 8.55 0.02 1 148 17 GLN HA H 4.23 0.02 1 149 17 GLN HB2 H 2.40 0.02 2 150 17 GLN HG2 H 2.80 0.02 2 151 17 GLN C C 177.6 0.1 1 152 17 GLN CA C 57.9 0.1 1 153 17 GLN CB C 27.6 0.1 1 154 17 GLN CG C 35.0 0.1 1 155 17 GLN N N 119.7 0.1 1 156 18 LYS H H 8.56 0.02 1 157 18 LYS HA H 4.28 0.02 1 158 18 LYS HB2 H 2.00 0.02 2 159 18 LYS HB3 H 2.13 0.02 2 160 18 LYS HG2 H 1.59 0.02 2 161 18 LYS HG3 H 1.86 0.02 2 162 18 LYS HD2 H 1.68 0.02 1 163 18 LYS HD3 H 1.68 0.02 1 164 18 LYS HE2 H 2.85 0.02 2 165 18 LYS HE3 H 3.00 0.02 2 166 18 LYS C C 180.6 0.1 1 167 18 LYS CA C 60.9 0.1 1 168 18 LYS CB C 33.2 0.1 1 169 18 LYS CG C 26.6 0.1 1 170 18 LYS CD C 30.0 0.1 1 171 18 LYS CE C 41.9 0.1 1 172 18 LYS N N 121.2 0.1 1 173 19 GLU H H 7.28 0.02 1 174 19 GLU HA H 4.21 0.02 1 175 19 GLU HB2 H 2.25 0.02 1 176 19 GLU HB3 H 2.25 0.02 1 177 19 GLU HG2 H 2.53 0.02 1 178 19 GLU HG3 H 2.53 0.02 1 179 19 GLU C C 178.3 0.1 1 180 19 GLU CA C 59.6 0.1 1 181 19 GLU CB C 29.8 0.1 1 182 19 GLU CG C 36.1 0.1 1 183 19 GLU N N 118.5 0.1 1 184 20 GLU H H 7.62 0.02 1 185 20 GLU HA H 4.19 0.02 1 186 20 GLU HB2 H 2.25 0.02 1 187 20 GLU HB3 H 2.25 0.02 1 188 20 GLU HG2 H 2.52 0.02 1 189 20 GLU HG3 H 2.52 0.02 1 190 20 GLU C C 178.4 0.1 1 191 20 GLU CA C 59.6 0.1 1 192 20 GLU CB C 29.5 0.1 1 193 20 GLU CG C 35.7 0.1 1 194 20 GLU N N 121.5 0.1 1 195 21 THR H H 9.62 0.02 1 196 21 THR HA H 4.38 0.02 1 197 21 THR HB H 4.80 0.02 1 198 21 THR HG2 H 1.53 0.02 1 199 21 THR C C 175.9 0.1 1 200 21 THR CA C 65.9 0.1 1 201 21 THR CB C 70.0 0.1 1 202 21 THR CG2 C 22.8 0.1 1 203 21 THR N N 117.7 0.1 1 204 22 ARG H H 7.42 0.02 1 205 22 ARG HA H 3.99 0.02 1 206 22 ARG HB2 H 2.15 0.02 2 207 22 ARG HB3 H 2.28 0.02 2 208 22 ARG HE H 7.46 0.02 1 209 22 ARG C C 178.3 0.1 1 210 22 ARG CA C 60.6 0.1 1 211 22 ARG CB C 28.7 0.1 1 212 22 ARG N N 118.4 0.1 1 213 22 ARG NE N 83.0 0.1 1 214 23 ASP H H 8.31 0.02 1 215 23 ASP HA H 4.49 0.02 1 216 23 ASP HB2 H 2.72 0.02 2 217 23 ASP HB3 H 2.95 0.02 2 218 23 ASP C C 179.2 0.1 1 219 23 ASP CA C 57.8 0.1 1 220 23 ASP CB C 40.6 0.1 1 221 23 ASP N N 123.3 0.1 1 222 24 ILE H H 8.54 0.02 1 223 24 ILE HA H 3.55 0.02 1 224 24 ILE HB H 1.63 0.02 1 225 24 ILE HG12 H 0.60 0.02 2 226 24 ILE HG13 H 1.62 0.02 2 227 24 ILE HG2 H 0.40 0.02 1 228 24 ILE HD1 H 0.02 0.02 1 229 24 ILE C C 178.5 0.1 1 230 24 ILE CA C 65.8 0.1 1 231 24 ILE CB C 38.1 0.1 1 232 24 ILE CG1 C 29.1 0.1 1 233 24 ILE CG2 C 18.1 0.1 1 234 24 ILE CD1 C 13.6 0.1 1 235 24 ILE N N 122.7 0.1 1 236 25 ILE H H 7.89 0.02 1 237 25 ILE HA H 3.51 0.02 1 238 25 ILE HB H 1.86 0.02 1 239 25 ILE HG12 H 2.32 0.02 1 240 25 ILE HG13 H 2.32 0.02 1 241 25 ILE HG2 H 0.91 0.02 1 242 25 ILE HD1 H 0.82 0.02 1 243 25 ILE C C 176.8 0.1 1 244 25 ILE CA C 66.8 0.1 1 245 25 ILE CB C 39.1 0.1 1 246 25 ILE CG1 C 29.7 0.1 1 247 25 ILE CG2 C 16.3 0.1 1 248 25 ILE CD1 C 14.4 0.1 1 249 25 ILE N N 118.5 0.1 1 250 26 GLN H H 8.14 0.02 1 251 26 GLN HA H 4.01 0.02 1 252 26 GLN HB2 H 2.17 0.02 2 253 26 GLN HB3 H 2.29 0.02 2 254 26 GLN HG2 H 2.48 0.02 1 255 26 GLN HG3 H 2.48 0.02 1 256 26 GLN HE21 H 6.85 0.02 2 257 26 GLN HE22 H 7.77 0.02 2 258 26 GLN C C 178.0 0.1 1 259 26 GLN CA C 59.2 0.1 1 260 26 GLN CB C 28.3 0.1 1 261 26 GLN CG C 33.6 0.1 1 262 26 GLN N N 116.9 0.1 1 263 26 GLN NE2 N 111.8 0.1 1 264 27 ALA H H 7.87 0.02 1 265 27 ALA HA H 4.17 0.02 1 266 27 ALA HB H 1.51 0.02 1 267 27 ALA C C 180.5 0.1 1 268 27 ALA CA C 55.2 0.1 1 269 27 ALA CB C 18.2 0.1 1 270 27 ALA N N 121.1 0.1 1 271 28 LEU H H 8.07 0.02 1 272 28 LEU HA H 4.03 0.02 1 273 28 LEU HB2 H 1.30 0.02 2 274 28 LEU HB3 H 1.97 0.02 2 275 28 LEU HG H 1.70 0.02 2 276 28 LEU HD1 H 0.71 0.02 1 277 28 LEU HD2 H 0.80 0.02 1 278 28 LEU C C 180.1 0.1 1 279 28 LEU CA C 58.5 0.1 1 280 28 LEU CB C 42.1 0.1 1 281 28 LEU CG C 27.7 0.1 1 282 28 LEU CD1 C 26.8 0.1 1 283 28 LEU CD2 C 23.6 0.1 1 284 28 LEU N N 119.8 0.1 1 285 29 LEU H H 8.39 0.02 1 286 29 LEU HA H 4.10 0.02 1 287 29 LEU HB2 H 1.51 0.02 2 288 29 LEU HB3 H 2.01 0.02 2 289 29 LEU HG H 1.94 0.02 1 290 29 LEU HD1 H 0.82 0.02 2 291 29 LEU HD2 H 0.93 0.02 2 292 29 LEU C C 182.5 0.1 1 293 29 LEU CA C 57.9 0.1 1 294 29 LEU CB C 41.0 0.1 1 295 29 LEU CG C 26.5 0.1 1 296 29 LEU CD1 C 22.5 0.1 2 297 29 LEU CD2 C 25.9 0.1 2 298 29 LEU N N 119.3 0.1 1 299 30 GLU H H 8.76 0.02 1 300 30 GLU HA H 4.13 0.02 1 301 30 GLU HB2 H 2.18 0.02 2 302 30 GLU HB3 H 2.25 0.02 2 303 30 GLU HG2 H 2.41 0.02 2 304 30 GLU HG3 H 2.55 0.02 2 305 30 GLU C C 177.8 0.1 1 306 30 GLU CA C 59.4 0.1 1 307 30 GLU CB C 29.4 0.1 1 308 30 GLU CG C 36.7 0.1 1 309 30 GLU N N 122.7 0.1 1 310 31 ASP H H 7.70 0.02 1 311 31 ASP HA H 4.90 0.02 1 312 31 ASP HB2 H 2.93 0.02 2 313 31 ASP HB3 H 2.99 0.02 2 314 31 ASP C C 176.7 0.1 1 315 31 ASP CA C 54.7 0.1 1 316 31 ASP CB C 41.6 0.1 1 317 31 ASP N N 117.9 0.1 1 318 32 GLY H H 7.83 0.02 1 319 32 GLY HA2 H 3.85 0.02 1 320 32 GLY HA3 H 4.40 0.02 1 321 32 GLY C C 174.6 0.1 1 322 32 GLY CA C 45.7 0.1 1 323 32 GLY N N 106.1 0.1 1 324 33 SER H H 7.95 0.02 1 325 33 SER HA H 3.88 0.02 1 326 33 SER HB2 H 3.38 0.02 2 327 33 SER HB3 H 3.65 0.02 2 328 33 SER C C 174.0 0.1 1 329 33 SER CA C 60.0 0.1 1 330 33 SER CB C 63.8 0.1 1 331 33 SER N N 116.8 0.1 1 332 34 ASP H H 7.93 0.02 1 333 34 ASP HB2 H 2.77 0.02 2 334 34 ASP HB3 H 3.04 0.02 2 335 34 ASP CB C 42.1 0.1 1 336 34 ASP N N 123.3 0.1 1 337 35 PRO HA H 4.45 0.02 1 338 35 PRO HB2 H 2.12 0.02 2 339 35 PRO HB3 H 2.36 0.02 2 340 35 PRO HG2 H 2.06 0.02 2 341 35 PRO HG3 H 2.15 0.02 2 342 35 PRO HD2 H 4.12 0.02 1 343 35 PRO HD3 H 4.12 0.02 1 344 35 PRO C C 177.4 0.1 1 345 35 PRO CA C 64.8 0.1 1 346 35 PRO CB C 32.5 0.1 1 347 35 PRO CG C 27.0 0.1 1 348 35 PRO CD C 51.6 0.1 1 349 36 ASP H H 8.59 0.02 1 350 36 ASP HA H 4.93 0.02 1 351 36 ASP HB2 H 2.61 0.02 2 352 36 ASP HB3 H 2.92 0.02 2 353 36 ASP C C 175.6 0.1 1 354 36 ASP CA C 54.5 0.1 1 355 36 ASP CB C 42.1 0.1 1 356 36 ASP N N 118.3 0.1 1 357 37 ALA H H 6.85 0.02 1 358 37 ALA HA H 4.28 0.02 1 359 37 ALA HB H 1.26 0.02 1 360 37 ALA C C 174.9 0.1 1 361 37 ALA CA C 51.8 0.1 1 362 37 ALA CB C 19.7 0.1 1 363 37 ALA N N 122.4 0.1 1 364 38 LEU H H 8.01 0.02 1 365 38 LEU HA H 4.52 0.02 1 366 38 LEU HB2 H 1.21 0.02 2 367 38 LEU HB3 H 1.56 0.02 2 368 38 LEU HG H 1.55 0.02 1 369 38 LEU HD1 H 0.78 0.02 2 370 38 LEU HD2 H 0.81 0.02 2 371 38 LEU C C 176.4 0.1 1 372 38 LEU CA C 54.3 0.1 1 373 38 LEU CB C 43.0 0.1 1 374 38 LEU CG C 27.0 0.1 1 375 38 LEU CD1 C 23.8 0.1 2 376 38 LEU CD2 C 24.5 0.1 2 377 38 LEU N N 118.6 0.1 1 378 39 TYR H H 8.81 0.02 1 379 39 TYR HA H 4.54 0.02 1 380 39 TYR HB2 H 2.73 0.02 2 381 39 TYR HB3 H 3.08 0.02 2 382 39 TYR HD1 H 7.38 0.02 1 383 39 TYR HD2 H 7.38 0.02 1 384 39 TYR HE1 H 6.80 0.02 1 385 39 TYR HE2 H 6.80 0.02 1 386 39 TYR C C 174.9 0.1 1 387 39 TYR CA C 57.9 0.1 1 388 39 TYR CB C 41.0 0.1 1 389 39 TYR CD1 C 134.0 0.1 1 390 39 TYR CD2 C 134.0 0.1 1 391 39 TYR CE1 C 118.0 0.1 1 392 39 TYR CE2 C 118.0 0.1 1 393 39 TYR N N 124.2 0.1 1 394 40 GLU H H 8.91 0.02 1 395 40 GLU HA H 4.42 0.02 1 396 40 GLU HB2 H 2.14 0.02 1 397 40 GLU HB3 H 2.14 0.02 1 398 40 GLU HG2 H 2.24 0.02 1 399 40 GLU HG3 H 2.24 0.02 1 400 40 GLU C C 175.1 0.1 1 401 40 GLU CA C 56.1 0.1 1 402 40 GLU CB C 29.5 0.1 1 403 40 GLU CG C 36.5 0.1 1 404 40 GLU N N 120.4 0.1 1 405 41 ILE H H 9.00 0.02 1 406 41 ILE HA H 4.10 0.02 1 407 41 ILE HB H 2.70 0.02 1 408 41 ILE HG12 H 0.91 0.02 2 409 41 ILE HG13 H 1.79 0.02 2 410 41 ILE HG2 H 0.09 0.02 1 411 41 ILE HD1 H 0.28 0.02 1 412 41 ILE C C 174.1 0.1 1 413 41 ILE CA C 59.6 0.1 1 414 41 ILE CB C 33.9 0.1 1 415 41 ILE CG1 C 26.8 0.1 1 416 41 ILE CG2 C 17.5 0.1 1 417 41 ILE CD1 C 8.8 0.1 1 418 41 ILE N N 132.2 0.1 1 419 42 GLU H H 8.90 0.02 1 420 42 GLU HA H 4.69 0.02 1 421 42 GLU HB2 H 1.97 0.02 2 422 42 GLU HB3 H 2.07 0.02 2 423 42 GLU HG2 H 2.31 0.02 1 424 42 GLU HG3 H 2.31 0.02 1 425 42 GLU C C 174.0 0.1 1 426 42 GLU CA C 55.1 0.1 1 427 42 GLU CB C 31.7 0.1 1 428 42 GLU CG C 36.7 0.1 1 429 42 GLU N N 127.9 0.1 1 430 43 HIS H H 8.99 0.02 1 431 43 HIS HA H 4.83 0.02 1 432 43 HIS HB2 H 2.96 0.02 2 433 43 HIS HB3 H 3.32 0.02 2 434 43 HIS HD2 H 7.22 0.02 1 435 43 HIS HE1 H 7.10 0.02 1 436 43 HIS C C 175.6 0.1 1 437 43 HIS CA C 55.6 0.1 1 438 43 HIS CB C 33.2 0.1 1 439 43 HIS CD2 C 119.0 0.1 1 440 43 HIS CE1 C 135.2 0.1 1 441 43 HIS N N 125.7 0.1 1 442 44 HIS H H 8.87 0.02 1 443 44 HIS HA H 5.28 0.02 1 444 44 HIS HB2 H 2.94 0.02 2 445 44 HIS HB3 H 2.99 0.02 2 446 44 HIS HD2 H 7.27 0.02 1 447 44 HIS HE1 H 8.51 0.02 1 448 44 HIS C C 172.4 0.1 1 449 44 HIS CA C 54.3 0.1 1 450 44 HIS CB C 30.5 0.1 1 451 44 HIS CD2 C 120.6 0.1 1 452 44 HIS CE1 C 136.0 0.1 1 453 44 HIS N N 119.9 0.1 1 454 45 LEU H H 8.32 0.02 1 455 45 LEU HA H 5.30 0.02 1 456 45 LEU HB2 H 0.63 0.02 2 457 45 LEU HB3 H 1.16 0.02 2 458 45 LEU HG H 1.69 0.02 1 459 45 LEU HD1 H 0.64 0.02 2 460 45 LEU HD2 H 0.81 0.02 2 461 45 LEU C C 175.2 0.1 1 462 45 LEU CA C 54.8 0.1 1 463 45 LEU CB C 43.9 0.1 1 464 45 LEU CG C 29.8 0.1 1 465 45 LEU CD1 C 25.5 0.1 2 466 45 LEU CD2 C 26.6 0.1 2 467 45 LEU N N 124.8 0.1 1 468 46 PHE H H 8.89 0.02 1 469 46 PHE HA H 5.74 0.02 1 470 46 PHE HB2 H 2.93 0.02 2 471 46 PHE HB3 H 3.04 0.02 2 472 46 PHE HD1 H 6.94 0.02 1 473 46 PHE HD2 H 6.94 0.02 1 474 46 PHE HE1 H 7.20 0.02 1 475 46 PHE HE2 H 7.20 0.02 1 476 46 PHE HZ H 7.18 0.02 1 477 46 PHE C C 174.2 0.1 1 478 46 PHE CA C 56.0 0.1 1 479 46 PHE CB C 44.0 0.1 1 480 46 PHE CD1 C 131.6 0.1 1 481 46 PHE CD2 C 131.6 0.1 1 482 46 PHE CE1 C 131.4 0.1 1 483 46 PHE CE2 C 131.4 0.1 1 484 46 PHE CZ C 129.9 0.1 1 485 46 PHE N N 116.2 0.1 1 486 47 ALA H H 9.22 0.02 1 487 47 ALA HA H 4.97 0.02 1 488 47 ALA HB H 1.63 0.02 1 489 47 ALA C C 176.0 0.1 1 490 47 ALA CA C 51.4 0.1 1 491 47 ALA CB C 25.1 0.1 1 492 47 ALA N N 118.7 0.1 1 493 48 GLU H H 9.06 0.02 1 494 48 GLU HA H 4.63 0.02 1 495 48 GLU HB2 H 2.15 0.02 2 496 48 GLU HB3 H 2.24 0.02 2 497 48 GLU HG2 H 2.42 0.02 1 498 48 GLU HG3 H 2.42 0.02 1 499 48 GLU C C 175.5 0.1 1 500 48 GLU CA C 57.4 0.1 1 501 48 GLU CB C 31.1 0.1 1 502 48 GLU CG C 36.7 0.1 1 503 48 GLU N N 117.2 0.1 1 504 49 ASP H H 7.27 0.02 1 505 49 ASP HA H 4.94 0.02 1 506 49 ASP HB2 H 2.78 0.02 2 507 49 ASP HB3 H 2.93 0.02 2 508 49 ASP C C 175.3 0.1 1 509 49 ASP CA C 53.2 0.1 1 510 49 ASP CB C 44.0 0.1 1 511 49 ASP N N 116.3 0.1 1 512 50 PHE H H 9.01 0.02 1 513 50 PHE HA H 4.04 0.02 1 514 50 PHE HB2 H 3.15 0.02 2 515 50 PHE HB3 H 3.19 0.02 2 516 50 PHE HD1 H 7.30 0.02 1 517 50 PHE HD2 H 7.30 0.02 1 518 50 PHE HE1 H 7.38 0.02 1 519 50 PHE HE2 H 7.38 0.02 1 520 50 PHE HZ H 7.06 0.02 1 521 50 PHE C C 176.3 0.1 1 522 50 PHE CA C 61.4 0.1 1 523 50 PHE CB C 39.5 0.1 1 524 50 PHE CD1 C 131.6 0.1 1 525 50 PHE CD2 C 131.6 0.1 1 526 50 PHE CE1 C 131.6 0.1 1 527 50 PHE CE2 C 131.6 0.1 1 528 50 PHE CZ C 131.1 0.1 1 529 50 PHE N N 124.3 0.1 1 530 51 ASP H H 8.35 0.02 1 531 51 ASP HA H 4.35 0.02 1 532 51 ASP HB2 H 2.72 0.02 2 533 51 ASP HB3 H 2.80 0.02 2 534 51 ASP C C 178.8 0.1 1 535 51 ASP CA C 57.7 0.1 1 536 51 ASP CB C 41.0 0.1 1 537 51 ASP N N 119.2 0.1 1 538 52 LYS H H 7.81 0.02 1 539 52 LYS HA H 4.02 0.02 1 540 52 LYS HB2 H 2.16 0.02 1 541 52 LYS HB3 H 2.16 0.02 1 542 52 LYS HG2 H 1.61 0.02 2 543 52 LYS HG3 H 1.82 0.02 2 544 52 LYS HD2 H 1.68 0.02 1 545 52 LYS HD3 H 1.68 0.02 1 546 52 LYS HE2 H 3.20 0.02 1 547 52 LYS HE3 H 3.20 0.02 1 548 52 LYS C C 178.0 0.1 1 549 52 LYS CA C 59.7 0.1 1 550 52 LYS CB C 33.2 0.1 1 551 52 LYS CG C 26.4 0.1 1 552 52 LYS CD C 30.0 0.1 1 553 52 LYS CE C 42.5 0.1 1 554 52 LYS N N 118.2 0.1 1 555 53 LEU H H 7.30 0.02 1 556 53 LEU HA H 3.69 0.02 1 557 53 LEU HB2 H 1.49 0.02 2 558 53 LEU HB3 H 1.70 0.02 2 559 53 LEU HG H 1.62 0.02 1 560 53 LEU HD1 H 0.71 0.02 2 561 53 LEU HD2 H 0.73 0.02 2 562 53 LEU C C 177.9 0.1 1 563 53 LEU CA C 58.7 0.1 1 564 53 LEU CB C 42.1 0.1 1 565 53 LEU CG C 25.0 0.1 1 566 53 LEU CD1 C 25.0 0.1 2 567 53 LEU CD2 C 25.9 0.1 2 568 53 LEU N N 118.4 0.1 1 569 54 GLU H H 8.25 0.02 1 570 54 GLU HA H 3.66 0.02 1 571 54 GLU HB2 H 1.85 0.02 1 572 54 GLU HB3 H 1.85 0.02 1 573 54 GLU HG2 H 2.03 0.02 2 574 54 GLU HG3 H 2.20 0.02 2 575 54 GLU C C 178.9 0.1 1 576 54 GLU CA C 59.6 0.1 1 577 54 GLU CB C 29.5 0.1 1 578 54 GLU CG C 36.4 0.1 1 579 54 GLU N N 117.7 0.1 1 580 55 LYS H H 7.40 0.02 1 581 55 LYS HA H 3.82 0.02 1 582 55 LYS HB2 H 1.58 0.02 1 583 55 LYS HB3 H 1.58 0.02 1 584 55 LYS HG2 H 1.42 0.02 1 585 55 LYS HG3 H 1.42 0.02 1 586 55 LYS HD2 H 1.66 0.02 1 587 55 LYS HD3 H 1.66 0.02 1 588 55 LYS HE2 H 3.05 0.02 1 589 55 LYS HE3 H 3.05 0.02 1 590 55 LYS C C 179.0 0.1 1 591 55 LYS CA C 59.3 0.1 1 592 55 LYS CB C 32.7 0.1 1 593 55 LYS CG C 26.1 0.1 1 594 55 LYS CD C 26.3 0.1 1 595 55 LYS N N 117.3 0.1 1 596 56 ALA H H 7.65 0.02 1 597 56 ALA HA H 3.29 0.02 1 598 56 ALA HB H 1.27 0.02 1 599 56 ALA C C 178.6 0.1 1 600 56 ALA CA C 54.6 0.1 1 601 56 ALA CB C 18.9 0.1 1 602 56 ALA N N 121.4 0.1 1 603 57 ALA H H 8.40 0.02 1 604 57 ALA HA H 3.47 0.02 1 605 57 ALA HB H 0.88 0.02 1 606 57 ALA C C 179.8 0.1 1 607 57 ALA CA C 55.5 0.1 1 608 57 ALA CB C 17.6 0.1 1 609 57 ALA N N 120.7 0.1 1 610 58 VAL H H 7.44 0.02 1 611 58 VAL HA H 3.73 0.02 1 612 58 VAL HB H 2.15 0.02 1 613 58 VAL HG1 H 1.02 0.02 2 614 58 VAL HG2 H 1.10 0.02 2 615 58 VAL C C 178.6 0.1 1 616 58 VAL CA C 66.6 0.1 1 617 58 VAL CB C 32.0 0.1 1 618 58 VAL CG1 C 21.4 0.1 2 619 58 VAL CG2 C 23.2 0.1 2 620 58 VAL N N 117.8 0.1 1 621 59 GLU H H 7.19 0.02 1 622 59 GLU HA H 4.16 0.02 1 623 59 GLU HB2 H 2.16 0.02 1 624 59 GLU HB3 H 2.16 0.02 1 625 59 GLU HG2 H 2.41 0.02 2 626 59 GLU HG3 H 2.52 0.02 2 627 59 GLU C C 179.0 0.1 1 628 59 GLU CA C 59.4 0.1 1 629 59 GLU CB C 29.3 0.1 1 630 59 GLU CG C 36.1 0.1 1 631 59 GLU N N 119.1 0.1 1 632 60 ALA H H 8.81 0.02 1 633 60 ALA HA H 4.16 0.02 1 634 60 ALA HB H 1.29 0.02 1 635 60 ALA C C 179.6 0.1 1 636 60 ALA CA C 55.5 0.1 1 637 60 ALA CB C 16.5 0.1 1 638 60 ALA N N 122.2 0.1 1 639 61 PHE H H 8.32 0.02 1 640 61 PHE HA H 5.26 0.02 1 641 61 PHE HB2 H 3.30 0.02 2 642 61 PHE HB3 H 3.39 0.02 2 643 61 PHE HD1 H 7.52 0.02 1 644 61 PHE HD2 H 7.52 0.02 1 645 61 PHE C C 180.7 0.1 1 646 61 PHE CA C 60.4 0.1 1 647 61 PHE CB C 39.2 0.1 1 648 61 PHE CD1 C 132.5 0.1 1 649 61 PHE CD2 C 132.5 0.1 1 650 61 PHE N N 120.6 0.1 1 651 62 LYS H H 8.13 0.02 1 652 62 LYS HA H 3.97 0.02 1 653 62 LYS HB2 H 2.05 0.02 2 654 62 LYS HB3 H 2.13 0.02 2 655 62 LYS HG2 H 1.78 0.02 1 656 62 LYS HG3 H 1.78 0.02 1 657 62 LYS HD2 H 1.60 0.02 2 658 62 LYS HD3 H 1.89 0.02 2 659 62 LYS HE2 H 3.02 0.02 1 660 62 LYS HE3 H 3.02 0.02 1 661 62 LYS C C 178.3 0.1 1 662 62 LYS CA C 59.7 0.1 1 663 62 LYS CB C 32.4 0.1 1 664 62 LYS CG C 26.3 0.1 1 665 62 LYS CD C 29.9 0.1 1 666 62 LYS CE C 42.3 0.1 1 667 62 LYS N N 121.7 0.1 1 668 63 MET H H 7.75 0.02 1 669 63 MET HA H 4.41 0.02 1 670 63 MET HB2 H 2.39 0.02 2 671 63 MET HB3 H 2.56 0.02 2 672 63 MET HG2 H 2.75 0.02 2 673 63 MET HG3 H 3.01 0.02 2 674 63 MET HE H 2.17 0.02 1 675 63 MET C C 175.4 0.1 1 676 63 MET CA C 57.0 0.1 1 677 63 MET CB C 34.5 0.1 1 678 63 MET CG C 32.5 0.1 1 679 63 MET CE C 17.9 0.1 1 680 63 MET N N 115.8 0.1 1 681 64 GLY H H 7.81 0.02 1 682 64 GLY HA2 H 3.60 0.02 1 683 64 GLY HA3 H 4.17 0.02 1 684 64 GLY C C 174.5 0.1 1 685 64 GLY CA C 45.0 0.1 1 686 64 GLY N N 105.3 0.1 1 687 65 PHE H H 7.77 0.02 1 688 65 PHE HA H 4.57 0.02 1 689 65 PHE HB2 H 2.61 0.02 2 690 65 PHE HB3 H 2.90 0.02 2 691 65 PHE HD1 H 7.27 0.02 1 692 65 PHE HD2 H 7.27 0.02 1 693 65 PHE HE1 H 7.08 0.02 1 694 65 PHE HE2 H 7.08 0.02 1 695 65 PHE HZ H 7.00 0.02 1 696 65 PHE C C 175.6 0.1 1 697 65 PHE CA C 58.5 0.1 1 698 65 PHE CB C 39.6 0.1 1 699 65 PHE CD1 C 132.1 0.1 1 700 65 PHE CD2 C 132.1 0.1 1 701 65 PHE CE1 C 129.2 0.1 1 702 65 PHE CE2 C 129.2 0.1 1 703 65 PHE CZ C 131.1 0.1 1 704 65 PHE N N 118.5 0.1 1 705 66 GLU H H 9.18 0.02 1 706 66 GLU HA H 4.72 0.02 1 707 66 GLU HB2 H 1.91 0.02 2 708 66 GLU HB3 H 2.13 0.02 2 709 66 GLU HG2 H 2.25 0.02 2 710 66 GLU HG3 H 2.34 0.02 2 711 66 GLU C C 176.4 0.1 1 712 66 GLU CA C 56.4 0.1 1 713 66 GLU CB C 30.0 0.1 1 714 66 GLU CG C 36.3 0.1 1 715 66 GLU N N 122.3 0.1 1 716 67 VAL H H 8.21 0.02 1 717 67 VAL HA H 5.13 0.02 1 718 67 VAL HB H 1.92 0.02 1 719 67 VAL HG1 H 0.87 0.02 2 720 67 VAL HG2 H 0.94 0.02 2 721 67 VAL C C 175.5 0.1 1 722 67 VAL CA C 61.8 0.1 1 723 67 VAL CB C 33.7 0.1 1 724 67 VAL CG1 C 21.9 0.1 2 725 67 VAL CG2 C 21.2 0.1 2 726 67 VAL N N 124.8 0.1 1 727 68 LEU H H 8.93 0.02 1 728 68 LEU HA H 4.73 0.02 1 729 68 LEU HB2 H 1.77 0.02 2 730 68 LEU HB3 H 1.86 0.02 2 731 68 LEU HG H 1.74 0.02 1 732 68 LEU HD1 H 0.96 0.02 2 733 68 LEU HD2 H 1.02 0.02 2 734 68 LEU CA C 54.2 0.1 1 735 68 LEU CB C 43.9 0.1 1 736 68 LEU CG C 27.4 0.1 1 737 68 LEU CD1 C 23.7 0.1 2 738 68 LEU CD2 C 25.2 0.1 2 739 68 LEU N N 129.4 0.1 1 740 69 GLU H H 8.44 0.02 1 741 69 GLU HA H 4.18 0.02 1 742 69 GLU HB2 H 2.06 0.02 1 743 69 GLU HB3 H 2.06 0.02 1 744 69 GLU HG2 H 2.42 0.02 1 745 69 GLU HG3 H 2.42 0.02 1 746 69 GLU C C 175.8 0.1 1 747 69 GLU CA C 57.5 0.1 1 748 69 GLU CB C 30.5 0.1 1 749 69 GLU CG C 36.5 0.1 1 750 69 GLU N N 121.3 0.1 1 751 70 ALA H H 8.32 0.02 1 752 70 ALA HA H 4.84 0.02 1 753 70 ALA HB H 1.36 0.02 1 754 70 ALA C C 176.8 0.1 1 755 70 ALA CA C 51.5 0.1 1 756 70 ALA CB C 21.1 0.1 1 757 70 ALA N N 127.3 0.1 1 758 71 GLU H H 8.63 0.02 1 759 71 GLU HA H 4.48 0.02 1 760 71 GLU HB2 H 1.94 0.02 2 761 71 GLU HB3 H 2.05 0.02 2 762 71 GLU HG2 H 2.33 0.02 1 763 71 GLU HG3 H 2.33 0.02 1 764 71 GLU C C 175.3 0.1 1 765 71 GLU CA C 55.9 0.1 1 766 71 GLU CB C 32.2 0.1 1 767 71 GLU CG C 36.3 0.1 1 768 71 GLU N N 120.3 0.1 1 769 72 GLU H H 8.59 0.02 1 770 72 GLU HA H 4.79 0.02 1 771 72 GLU HB2 H 2.05 0.02 2 772 72 GLU HB3 H 2.09 0.02 2 773 72 GLU HG2 H 2.32 0.02 1 774 72 GLU HG3 H 2.32 0.02 1 775 72 GLU C C 176.0 0.1 1 776 72 GLU CA C 56.5 0.1 1 777 72 GLU CB C 31.4 0.1 1 778 72 GLU CG C 36.8 0.1 1 779 72 GLU N N 122.5 0.1 1 780 73 THR H H 8.85 0.02 1 781 73 THR HA H 4.73 0.02 1 782 73 THR HB H 4.08 0.02 1 783 73 THR HG2 H 1.03 0.02 1 784 73 THR C C 172.6 0.1 1 785 73 THR CA C 59.8 0.1 1 786 73 THR CB C 70.7 0.1 1 787 73 THR CG2 C 20.5 0.1 1 788 73 THR N N 118.3 0.1 1 789 74 GLU H H 8.37 0.02 1 790 74 GLU HA H 5.34 0.02 1 791 74 GLU HB2 H 1.80 0.02 2 792 74 GLU HB3 H 1.96 0.02 2 793 74 GLU HG2 H 2.09 0.02 2 794 74 GLU HG3 H 2.21 0.02 2 795 74 GLU C C 176.2 0.1 1 796 74 GLU CA C 54.6 0.1 1 797 74 GLU CB C 33.7 0.1 1 798 74 GLU CG C 36.2 0.1 1 799 74 GLU N N 121.5 0.1 1 800 75 ASP H H 8.44 0.02 1 801 75 ASP HA H 4.70 0.02 1 802 75 ASP HB2 H 2.63 0.02 2 803 75 ASP HB3 H 3.31 0.02 2 804 75 ASP C C 178.0 0.1 1 805 75 ASP CA C 52.3 0.1 1 806 75 ASP CB C 41.5 0.1 1 807 75 ASP N N 122.5 0.1 1 808 76 GLU H H 8.76 0.02 1 809 76 GLU HA H 4.10 0.02 1 810 76 GLU HB2 H 2.02 0.02 2 811 76 GLU HB3 H 2.06 0.02 2 812 76 GLU HG2 H 2.32 0.02 1 813 76 GLU HG3 H 2.32 0.02 1 814 76 GLU C C 176.6 0.1 1 815 76 GLU CA C 58.9 0.1 1 816 76 GLU CB C 29.4 0.1 1 817 76 GLU CG C 36.2 0.1 1 818 76 GLU N N 117.4 0.1 1 819 77 ASP H H 7.98 0.02 1 820 77 ASP HA H 4.85 0.02 1 821 77 ASP HB2 H 2.54 0.02 1 822 77 ASP HB3 H 2.89 0.02 1 823 77 ASP C C 176.1 0.1 1 824 77 ASP CA C 54.2 0.1 1 825 77 ASP CB C 42.5 0.1 1 826 77 ASP N N 118.2 0.1 1 827 78 GLY H H 8.04 0.02 1 828 78 GLY HA2 H 3.75 0.02 2 829 78 GLY HA3 H 4.21 0.02 2 830 78 GLY C C 174.5 0.1 1 831 78 GLY CA C 45.4 0.1 1 832 78 GLY N N 108.3 0.1 1 833 79 ASN H H 8.68 0.02 1 834 79 ASN HA H 4.69 0.02 1 835 79 ASN HB2 H 2.66 0.02 2 836 79 ASN HB3 H 2.87 0.02 2 837 79 ASN C C 174.7 0.1 1 838 79 ASN CA C 53.4 0.1 1 839 79 ASN CB C 38.7 0.1 1 840 79 ASN N N 120.5 0.1 1 841 80 LYS H H 8.63 0.02 1 842 80 LYS HA H 4.66 0.02 1 843 80 LYS HB2 H 1.81 0.02 2 844 80 LYS HB3 H 1.91 0.02 2 845 80 LYS HG2 H 1.46 0.02 2 846 80 LYS HG3 H 1.57 0.02 2 847 80 LYS HD2 H 1.74 0.02 1 848 80 LYS HD3 H 1.74 0.02 1 849 80 LYS HE2 H 3.03 0.02 1 850 80 LYS HE3 H 3.03 0.02 1 851 80 LYS C C 175.8 0.1 1 852 80 LYS CA C 56.6 0.1 1 853 80 LYS CB C 33.1 0.1 1 854 80 LYS CG C 25.1 0.1 1 855 80 LYS CD C 29.1 0.1 1 856 80 LYS CE C 42.4 0.1 1 857 80 LYS N N 122.7 0.1 1 858 81 LEU H H 8.59 0.02 1 859 81 LEU HA H 4.72 0.02 1 860 81 LEU HB2 H 1.36 0.02 2 861 81 LEU HB3 H 1.44 0.02 2 862 81 LEU HG H 1.50 0.02 1 863 81 LEU HD1 H 0.57 0.02 2 864 81 LEU HD2 H 0.75 0.02 2 865 81 LEU C C 174.7 0.1 1 866 81 LEU CA C 54.1 0.1 1 867 81 LEU CB C 45.6 0.1 1 868 81 LEU CG C 27.0 0.1 1 869 81 LEU CD1 C 25.2 0.1 2 870 81 LEU CD2 C 24.0 0.1 2 871 81 LEU N N 125.2 0.1 1 872 82 LEU H H 8.62 0.02 1 873 82 LEU HA H 4.96 0.02 1 874 82 LEU HB2 H 1.49 0.02 2 875 82 LEU HB3 H 1.52 0.02 2 876 82 LEU HG H 1.63 0.02 1 877 82 LEU HD1 H 0.74 0.02 2 878 82 LEU HD2 H 0.87 0.02 2 879 82 LEU C C 175.8 0.1 1 880 82 LEU CA C 53.7 0.1 1 881 82 LEU CB C 44.0 0.1 1 882 82 LEU CG C 27.6 0.1 1 883 82 LEU CD1 C 25.0 0.1 2 884 82 LEU CD2 C 23.8 0.1 2 885 82 LEU N N 122.7 0.1 1 886 83 CYS H H 8.76 0.02 1 887 83 CYS HA H 5.41 0.02 1 888 83 CYS HB2 H 2.63 0.02 2 889 83 CYS HB3 H 2.75 0.02 2 890 83 CYS C C 174.2 0.1 1 891 83 CYS CA C 56.0 0.1 1 892 83 CYS CB C 31.7 0.1 1 893 83 CYS N N 118.2 0.1 1 894 84 PHE H H 8.77 0.02 1 895 84 PHE HA H 5.15 0.02 1 896 84 PHE HB2 H 2.89 0.02 2 897 84 PHE HB3 H 3.13 0.02 2 898 84 PHE HD1 H 7.04 0.02 1 899 84 PHE HD2 H 7.04 0.02 1 900 84 PHE HE1 H 6.91 0.02 1 901 84 PHE HE2 H 6.91 0.02 1 902 84 PHE HZ H 6.68 0.02 1 903 84 PHE C C 171.4 0.1 1 904 84 PHE CA C 56.5 0.1 1 905 84 PHE CB C 42.0 0.1 1 906 84 PHE CD1 C 132.7 0.1 1 907 84 PHE CD2 C 132.7 0.1 1 908 84 PHE CE1 C 130.1 0.1 1 909 84 PHE CE2 C 130.1 0.1 1 910 84 PHE CZ C 127.9 0.1 1 911 84 PHE N N 119.4 0.1 1 912 85 ASP H H 8.42 0.02 1 913 85 ASP HA H 6.02 0.02 1 914 85 ASP HB2 H 2.46 0.02 2 915 85 ASP HB3 H 2.66 0.02 2 916 85 ASP C C 174.9 0.1 1 917 85 ASP CA C 52.1 0.1 1 918 85 ASP CB C 43.5 0.1 1 919 85 ASP N N 120.1 0.1 1 920 86 ALA H H 9.05 0.02 1 921 86 ALA HA H 5.62 0.02 1 922 86 ALA HB H 0.99 0.02 1 923 86 ALA C C 176.7 0.1 1 924 86 ALA CA C 49.8 0.1 1 925 86 ALA CB C 20.8 0.1 1 926 86 ALA N N 125.9 0.1 1 927 87 THR H H 9.79 0.02 1 928 87 THR HA H 6.36 0.02 1 929 87 THR HB H 4.25 0.02 1 930 87 THR HG2 H 1.24 0.02 1 931 87 THR C C 174.6 0.1 1 932 87 THR CA C 60.5 0.1 1 933 87 THR CB C 71.6 0.1 1 934 87 THR CG2 C 22.0 0.1 1 935 87 THR N N 117.5 0.1 1 936 88 MET H H 8.92 0.02 1 937 88 MET HA H 4.66 0.02 1 938 88 MET HB2 H 1.93 0.02 1 939 88 MET HB3 H 1.93 0.02 1 940 88 MET HG2 H 2.31 0.02 2 941 88 MET HG3 H 2.40 0.02 2 942 88 MET HE H 1.08 0.02 1 943 88 MET C C 174.3 0.1 1 944 88 MET CA C 55.6 0.1 1 945 88 MET CB C 37.2 0.1 1 946 88 MET CG C 32.5 0.1 1 947 88 MET CE C 15.6 0.1 1 948 88 MET N N 124.0 0.1 1 949 89 GLN H H 8.71 0.02 1 950 89 GLN HA H 5.37 0.02 1 951 89 GLN HB2 H 1.92 0.02 2 952 89 GLN HB3 H 2.04 0.02 2 953 89 GLN HG2 H 2.13 0.02 2 954 89 GLN HG3 H 2.35 0.02 2 955 89 GLN HE21 H 6.83 0.02 2 956 89 GLN HE22 H 7.86 0.02 2 957 89 GLN C C 176.4 0.1 1 958 89 GLN CA C 55.4 0.1 1 959 89 GLN CB C 29.9 0.1 1 960 89 GLN CG C 34.9 0.1 1 961 89 GLN N N 125.9 0.1 1 962 89 GLN NE2 N 112.3 0.1 1 963 90 SER H H 9.43 0.02 1 964 90 SER HA H 4.61 0.02 1 965 90 SER HB2 H 3.39 0.02 2 966 90 SER HB3 H 3.57 0.02 2 967 90 SER HG H 5.05 0.02 1 968 90 SER C C 173.3 0.1 1 969 90 SER CA C 58.3 0.1 1 970 90 SER CB C 66.7 0.1 1 971 90 SER N N 118.1 0.1 1 972 91 ALA H H 8.16 0.02 1 973 91 ALA HA H 4.80 0.02 1 974 91 ALA HB H 1.45 0.02 1 975 91 ALA C C 178.1 0.1 1 976 91 ALA CA C 52.6 0.1 1 977 91 ALA CB C 19.3 0.1 1 978 91 ALA N N 126.0 0.1 1 979 92 LEU H H 9.34 0.02 1 980 92 LEU HA H 4.01 0.02 1 981 92 LEU HB2 H 1.15 0.02 2 982 92 LEU HB3 H 1.79 0.02 2 983 92 LEU HG H 1.25 0.02 1 984 92 LEU HD1 H 0.21 0.02 2 985 92 LEU HD2 H 0.53 0.02 2 986 92 LEU C C 173.9 0.1 1 987 92 LEU CA C 53.5 0.1 1 988 92 LEU CB C 39.5 0.1 1 989 92 LEU CG C 26.8 0.1 1 990 92 LEU CD1 C 22.7 0.1 2 991 92 LEU CD2 C 24.8 0.1 2 992 92 LEU N N 124.7 0.1 1 993 93 ASP H H 7.31 0.02 1 994 93 ASP HA H 4.78 0.02 1 995 93 ASP HB2 H 2.45 0.02 2 996 93 ASP HB3 H 2.53 0.02 2 997 93 ASP C C 176.1 0.1 1 998 93 ASP CA C 52.5 0.1 1 999 93 ASP CB C 44.1 0.1 1 1000 93 ASP N N 124.7 0.1 1 1001 94 ALA H H 9.31 0.02 1 1002 94 ALA HA H 3.63 0.02 1 1003 94 ALA HB H 1.44 0.02 1 1004 94 ALA C C 177.3 0.1 1 1005 94 ALA CA C 56.2 0.1 1 1006 94 ALA CB C 18.3 0.1 1 1007 94 ALA N N 129.3 0.1 1 1008 95 LYS H H 8.05 0.02 1 1009 95 LYS HA H 4.13 0.02 1 1010 95 LYS HB2 H 1.89 0.02 1 1011 95 LYS HB3 H 1.89 0.02 1 1012 95 LYS HG2 H 1.43 0.02 2 1013 95 LYS HG3 H 1.57 0.02 2 1014 95 LYS HD2 H 1.76 0.02 1 1015 95 LYS HD3 H 1.76 0.02 1 1016 95 LYS HE2 H 3.04 0.02 1 1017 95 LYS HE3 H 3.04 0.02 1 1018 95 LYS C C 179.9 0.1 1 1019 95 LYS CA C 59.6 0.1 1 1020 95 LYS CB C 31.9 0.1 1 1021 95 LYS CG C 25.4 0.1 1 1022 95 LYS CD C 29.4 0.1 1 1023 95 LYS CE C 42.1 0.1 1 1024 95 LYS N N 114.4 0.1 1 1025 96 LEU H H 7.41 0.02 1 1026 96 LEU HA H 4.21 0.02 1 1027 96 LEU HB2 H 1.61 0.02 2 1028 96 LEU HB3 H 1.89 0.02 2 1029 96 LEU HG H 1.68 0.02 1 1030 96 LEU HD1 H 0.91 0.02 2 1031 96 LEU HD2 H 1.02 0.02 2 1032 96 LEU C C 180.5 0.1 1 1033 96 LEU CA C 57.2 0.1 1 1034 96 LEU CB C 41.5 0.1 1 1035 96 LEU CG C 27.0 0.1 1 1036 96 LEU CD1 C 22.5 0.1 2 1037 96 LEU CD2 C 26.3 0.1 2 1038 96 LEU N N 118.3 0.1 1 1039 97 ILE H H 8.06 0.02 1 1040 97 ILE HA H 3.40 0.02 1 1041 97 ILE HB H 1.46 0.02 1 1042 97 ILE HG12 H 0.54 0.02 2 1043 97 ILE HG13 H 1.51 0.02 2 1044 97 ILE HG2 H 0.21 0.02 1 1045 97 ILE HD1 H 0.31 0.02 1 1046 97 ILE C C 178.0 0.1 1 1047 97 ILE CA C 66.0 0.1 1 1048 97 ILE CB C 37.8 0.1 1 1049 97 ILE CG1 C 29.8 0.1 1 1050 97 ILE CG2 C 17.2 0.1 1 1051 97 ILE CD1 C 13.5 0.1 1 1052 97 ILE N N 122.5 0.1 1 1053 98 ASP H H 9.37 0.02 1 1054 98 ASP HA H 4.45 0.02 1 1055 98 ASP HB2 H 2.70 0.02 2 1056 98 ASP HB3 H 3.04 0.02 2 1057 98 ASP C C 179.7 0.1 1 1058 98 ASP CA C 57.3 0.1 1 1059 98 ASP CB C 40.5 0.1 1 1060 98 ASP N N 121.4 0.1 1 1061 99 GLU H H 7.23 0.02 1 1062 99 GLU HA H 4.15 0.02 1 1063 99 GLU HB2 H 2.27 0.02 1 1064 99 GLU HB3 H 2.27 0.02 1 1065 99 GLU HG2 H 2.14 0.02 2 1066 99 GLU HG3 H 2.68 0.02 2 1067 99 GLU C C 179.0 0.1 1 1068 99 GLU CA C 59.6 0.1 1 1069 99 GLU CB C 29.8 0.1 1 1070 99 GLU CG C 36.5 0.1 1 1071 99 GLU N N 118.1 0.1 1 1072 100 GLN H H 7.39 0.02 1 1073 100 GLN HA H 4.02 0.02 1 1074 100 GLN HB2 H 2.20 0.02 1 1075 100 GLN HB3 H 2.20 0.02 1 1076 100 GLN C C 177.8 0.1 1 1077 100 GLN CA C 60.0 0.1 1 1078 100 GLN CB C 29.4 0.1 1 1079 100 GLN N N 118.9 0.1 1 1080 101 VAL H H 8.49 0.02 1 1081 101 VAL HA H 3.11 0.02 1 1082 101 VAL HB H 2.17 0.02 1 1083 101 VAL HG1 H 0.85 0.02 1 1084 101 VAL HG2 H 1.43 0.02 1 1085 101 VAL C C 177.6 0.1 1 1086 101 VAL CA C 66.8 0.1 1 1087 101 VAL CB C 32.3 0.1 1 1088 101 VAL CG1 C 22.3 0.1 1 1089 101 VAL CG2 C 22.6 0.1 1 1090 101 VAL N N 117.8 0.1 1 1091 102 GLU H H 8.30 0.02 1 1092 102 GLU HA H 3.63 0.02 1 1093 102 GLU HB2 H 2.13 0.02 1 1094 102 GLU HB3 H 2.13 0.02 1 1095 102 GLU HG2 H 2.18 0.02 2 1096 102 GLU HG3 H 2.24 0.02 2 1097 102 GLU C C 179.0 0.1 1 1098 102 GLU CA C 60.5 0.1 1 1099 102 GLU CB C 29.4 0.1 1 1100 102 GLU CG C 36.5 0.1 1 1101 102 GLU N N 117.9 0.1 1 1102 103 LYS H H 7.40 0.02 1 1103 103 LYS HA H 4.09 0.02 1 1104 103 LYS HB2 H 2.09 0.02 1 1105 103 LYS HB3 H 2.09 0.02 1 1106 103 LYS HG2 H 1.64 0.02 2 1107 103 LYS HG3 H 1.93 0.02 2 1108 103 LYS HD2 H 1.68 0.02 2 1109 103 LYS HD3 H 1.74 0.02 2 1110 103 LYS HE2 H 3.04 0.02 1 1111 103 LYS HE3 H 3.04 0.02 1 1112 103 LYS C C 179.7 0.1 1 1113 103 LYS CA C 60.0 0.1 1 1114 103 LYS CB C 33.0 0.1 1 1115 103 LYS CG C 26.4 0.1 1 1116 103 LYS CD C 29.8 0.1 1 1117 103 LYS CE C 42.6 0.1 1 1118 103 LYS N N 116.7 0.1 1 1119 104 LEU H H 7.59 0.02 1 1120 104 LEU HA H 4.08 0.02 1 1121 104 LEU HB2 H 1.03 0.02 2 1122 104 LEU HB3 H 1.46 0.02 2 1123 104 LEU HG H 1.15 0.02 1 1124 104 LEU HD1 H -0.25 0.02 1 1125 104 LEU HD2 H 0.00 0.02 1 1126 104 LEU C C 179.5 0.1 1 1127 104 LEU CA C 57.3 0.1 1 1128 104 LEU CB C 42.4 0.1 1 1129 104 LEU CG C 26.4 0.1 1 1130 104 LEU CD1 C 26.2 0.1 1 1131 104 LEU CD2 C 21.5 0.1 1 1132 104 LEU N N 119.9 0.1 1 1133 105 VAL H H 9.22 0.02 1 1134 105 VAL HA H 3.53 0.02 1 1135 105 VAL HB H 1.87 0.02 1 1136 105 VAL HG1 H 0.58 0.02 2 1137 105 VAL HG2 H 0.98 0.02 2 1138 105 VAL C C 178.9 0.1 1 1139 105 VAL CA C 67.0 0.1 1 1140 105 VAL CB C 31.5 0.1 1 1141 105 VAL CG1 C 24.3 0.1 1 1142 105 VAL CG2 C 22.6 0.1 1 1143 105 VAL N N 122.3 0.1 1 1144 106 ASN H H 7.74 0.02 1 1145 106 ASN HA H 4.45 0.02 1 1146 106 ASN HB2 H 2.67 0.02 2 1147 106 ASN HB3 H 2.95 0.02 2 1148 106 ASN HD21 H 7.19 0.02 2 1149 106 ASN HD22 H 7.62 0.02 2 1150 106 ASN C C 177.9 0.1 1 1151 106 ASN CA C 57.2 0.1 1 1152 106 ASN CB C 39.1 0.1 1 1153 106 ASN N N 118.3 0.1 1 1154 106 ASN ND2 N 112.6 0.1 1 1155 107 LEU H H 7.83 0.02 1 1156 107 LEU HA H 4.25 0.02 1 1157 107 LEU HB2 H 1.78 0.02 2 1158 107 LEU HB3 H 2.12 0.02 2 1159 107 LEU HG H 1.78 0.02 1 1160 107 LEU HD1 H 1.13 0.02 1 1161 107 LEU HD2 H 0.95 0.02 1 1162 107 LEU C C 177.7 0.1 1 1163 107 LEU CA C 58.5 0.1 1 1164 107 LEU CB C 42.8 0.1 1 1165 107 LEU CG C 27.4 0.1 1 1166 107 LEU CD1 C 26.4 0.1 1 1167 107 LEU CD2 C 25.9 0.1 1 1168 107 LEU N N 122.8 0.1 1 1169 108 ALA H H 8.63 0.02 1 1170 108 ALA HA H 4.01 0.02 1 1171 108 ALA HB H 1.56 0.02 1 1172 108 ALA C C 179.5 0.1 1 1173 108 ALA CA C 55.1 0.1 1 1174 108 ALA CB C 17.8 0.1 1 1175 108 ALA N N 122.1 0.1 1 1176 109 GLU H H 7.93 0.02 1 1177 109 GLU HA H 4.27 0.02 1 1178 109 GLU HB2 H 2.13 0.02 2 1179 109 GLU HB3 H 2.20 0.02 2 1180 109 GLU HG2 H 2.36 0.02 1 1181 109 GLU HG3 H 2.36 0.02 1 1182 109 GLU C C 179.0 0.1 1 1183 109 GLU CA C 58.8 0.1 1 1184 109 GLU CB C 29.5 0.1 1 1185 109 GLU CG C 35.8 0.1 1 1186 109 GLU N N 117.5 0.1 1 1187 110 LYS H H 7.88 0.02 1 1188 110 LYS HA H 3.92 0.02 1 1189 110 LYS HB2 H 1.81 0.02 1 1190 110 LYS HB3 H 1.81 0.02 1 1191 110 LYS HG2 H 0.53 0.02 2 1192 110 LYS HG3 H 1.13 0.02 2 1193 110 LYS HD2 H 1.51 0.02 1 1194 110 LYS HD3 H 1.51 0.02 1 1195 110 LYS HE2 H 2.79 0.02 1 1196 110 LYS HE3 H 2.79 0.02 1 1197 110 LYS C C 178.2 0.1 1 1198 110 LYS CA C 59.2 0.1 1 1199 110 LYS CB C 32.7 0.1 1 1200 110 LYS CG C 24.5 0.1 1 1201 110 LYS CD C 29.9 0.1 1 1202 110 LYS CE C 42.3 0.1 1 1203 110 LYS N N 119.9 0.1 1 1204 111 PHE H H 7.84 0.02 1 1205 111 PHE HA H 4.61 0.02 1 1206 111 PHE HB2 H 2.54 0.02 2 1207 111 PHE HB3 H 3.58 0.02 2 1208 111 PHE HD1 H 7.46 0.02 1 1209 111 PHE HD2 H 7.46 0.02 1 1210 111 PHE HE1 H 7.33 0.02 1 1211 111 PHE HE2 H 7.33 0.02 1 1212 111 PHE HZ H 7.30 0.02 1 1213 111 PHE C C 173.4 0.1 1 1214 111 PHE CA C 59.0 0.1 1 1215 111 PHE CB C 40.1 0.1 1 1216 111 PHE CD1 C 131.4 0.1 1 1217 111 PHE CD2 C 131.4 0.1 1 1218 111 PHE CE1 C 131.2 0.1 1 1219 111 PHE CE2 C 131.2 0.1 1 1220 111 PHE CZ C 129.4 0.1 1 1221 111 PHE N N 113.6 0.1 1 1222 112 ASP H H 7.88 0.02 1 1223 112 ASP HA H 4.54 0.02 1 1224 112 ASP HB2 H 2.69 0.02 2 1225 112 ASP HB3 H 3.21 0.02 2 1226 112 ASP C C 175.4 0.1 1 1227 112 ASP CA C 55.6 0.1 1 1228 112 ASP CB C 39.7 0.1 1 1229 112 ASP N N 118.8 0.1 1 1230 113 ILE H H 8.51 0.02 1 1231 113 ILE HA H 4.97 0.02 1 1232 113 ILE HB H 2.39 0.02 1 1233 113 ILE HG12 H 1.14 0.02 2 1234 113 ILE HG13 H 1.40 0.02 2 1235 113 ILE HG2 H 0.94 0.02 1 1236 113 ILE HD1 H 0.81 0.02 1 1237 113 ILE C C 173.8 0.1 1 1238 113 ILE CA C 59.9 0.1 1 1239 113 ILE CB C 39.4 0.1 1 1240 113 ILE CG1 C 27.7 0.1 1 1241 113 ILE CG2 C 19.4 0.1 1 1242 113 ILE CD1 C 15.6 0.1 1 1243 113 ILE N N 112.8 0.1 1 1244 114 ILE H H 8.83 0.02 1 1245 114 ILE HA H 4.41 0.02 1 1246 114 ILE HB H 1.46 0.02 1 1247 114 ILE HG12 H 1.08 0.02 2 1248 114 ILE HG13 H 1.41 0.02 2 1249 114 ILE HG2 H 0.76 0.02 1 1250 114 ILE HD1 H 0.70 0.02 1 1251 114 ILE C C 175.4 0.1 1 1252 114 ILE CA C 60.6 0.1 1 1253 114 ILE CB C 40.3 0.1 1 1254 114 ILE CG1 C 27.8 0.1 1 1255 114 ILE CG2 C 13.1 0.1 1 1256 114 ILE CD1 C 18.0 0.1 1 1257 114 ILE N N 120.0 0.1 1 1258 115 TYR H H 8.87 0.02 1 1259 115 TYR HA H 4.61 0.02 1 1260 115 TYR HB2 H 2.62 0.02 2 1261 115 TYR HB3 H 3.02 0.02 2 1262 115 TYR HD1 H 6.86 0.02 1 1263 115 TYR HD2 H 6.86 0.02 1 1264 115 TYR HE1 H 6.85 0.02 1 1265 115 TYR HE2 H 6.85 0.02 1 1266 115 TYR C C 174.4 0.1 1 1267 115 TYR CA C 58.8 0.1 1 1268 115 TYR CB C 39.5 0.1 1 1269 115 TYR CD1 C 132.7 0.1 1 1270 115 TYR CD2 C 132.7 0.1 1 1271 115 TYR CE1 C 118.1 0.1 1 1272 115 TYR CE2 C 118.1 0.1 1 1273 115 TYR N N 127.0 0.1 1 1274 116 ASP H H 8.60 0.02 1 1275 116 ASP HA H 5.03 0.02 1 1276 116 ASP HB2 H 2.04 0.02 2 1277 116 ASP HB3 H 2.55 0.02 2 1278 116 ASP C C 175.0 0.1 1 1279 116 ASP CA C 53.9 0.1 1 1280 116 ASP CB C 45.0 0.1 1 1281 116 ASP N N 129.2 0.1 1 1282 117 GLY H H 5.65 0.02 1 1283 117 GLY HA2 H 3.78 0.02 2 1284 117 GLY HA3 H 4.32 0.02 2 1285 117 GLY C C 170.1 0.1 1 1286 117 GLY CA C 44.5 0.1 1 1287 117 GLY N N 104.8 0.1 1 1288 118 TRP H H 8.06 0.02 1 1289 118 TRP HA H 5.53 0.02 1 1290 118 TRP HB2 H 2.32 0.02 2 1291 118 TRP HB3 H 2.66 0.02 2 1292 118 TRP HD1 H 7.19 0.02 1 1293 118 TRP HE1 H 10.4 0.02 1 1294 118 TRP HE3 H 7.14 0.02 1 1295 118 TRP HZ2 H 7.66 0.02 1 1296 118 TRP HZ3 H 6.55 0.02 1 1297 118 TRP HH2 H 6.67 0.02 1 1298 118 TRP C C 175.3 0.1 1 1299 118 TRP CA C 53.9 0.1 1 1300 118 TRP CB C 32.5 0.1 1 1301 118 TRP CD1 C 127.3 0.1 1 1302 118 TRP CE3 C 121.2 0.1 1 1303 118 TRP CZ2 C 113.4 0.1 1 1304 118 TRP CZ3 C 119.8 0.1 1 1305 118 TRP CH2 C 123.5 0.1 1 1306 118 TRP N N 113.0 0.1 1 1307 118 TRP NE1 N 128.8 0.1 1 1308 119 GLY H H 8.62 0.02 1 1309 119 GLY HA2 H 3.95 0.02 2 1310 119 GLY HA3 H 4.00 0.02 2 1311 119 GLY C C 171.7 0.1 1 1312 119 GLY CA C 44.8 0.1 1 1313 119 GLY N N 105.8 0.1 1 1314 120 THR H H 8.14 0.02 1 1315 120 THR HA H 4.98 0.02 1 1316 120 THR HB H 4.46 0.02 1 1317 120 THR HG2 H 1.15 0.02 1 1318 120 THR C C 172.1 0.1 1 1319 120 THR CA C 60.5 0.1 1 1320 120 THR CB C 69.7 0.1 1 1321 120 THR CG2 C 19.5 0.1 1 1322 120 THR N N 111.6 0.1 1 1323 121 TYR H H 8.80 0.02 1 1324 121 TYR HA H 4.85 0.02 1 1325 121 TYR HB2 H 2.95 0.02 1 1326 121 TYR HB3 H 3.06 0.02 1 1327 121 TYR C C 174.2 0.1 1 1328 121 TYR CA C 57.2 0.1 1 1329 121 TYR CB C 40.7 0.1 1 1330 121 TYR N N 122.0 0.1 1 1331 122 TYR H H 8.27 0.02 1 1332 122 TYR HA H 4.46 0.02 1 1333 122 TYR HB2 H 2.94 0.02 2 1334 122 TYR HB3 H 3.07 0.02 2 1335 122 TYR HD1 H 7.08 0.02 1 1336 122 TYR HD2 H 7.08 0.02 1 1337 122 TYR HE1 H 6.80 0.02 1 1338 122 TYR HE2 H 6.80 0.02 1 1339 122 TYR C C 175.0 0.1 1 1340 122 TYR CA C 58.5 0.1 1 1341 122 TYR CB C 40.0 0.1 1 1342 122 TYR CD1 C 133.4 0.1 1 1343 122 TYR CD2 C 133.4 0.1 1 1344 122 TYR CE1 C 117.9 0.1 1 1345 122 TYR CE2 C 117.9 0.1 1 1346 122 TYR N N 121.6 0.1 1 1347 123 GLU H H 8.30 0.02 1 1348 123 GLU HA H 4.31 0.02 1 1349 123 GLU HB2 H 1.65 0.02 2 1350 123 GLU HB3 H 1.88 0.02 2 1351 123 GLU HG2 H 1.73 0.02 2 1352 123 GLU HG3 H 2.06 0.02 2 1353 123 GLU C C 175.5 0.1 1 1354 123 GLU CA C 56.0 0.1 1 1355 123 GLU CB C 30.4 0.1 1 1356 123 GLU CG C 35.3 0.1 1 1357 123 GLU N N 125.8 0.1 1 1358 124 GLY H H 8.09 0.02 1 1359 124 GLY HA2 H 3.94 0.02 2 1360 124 GLY HA3 H 4.06 0.02 2 1361 124 GLY C C 174.0 0.1 1 1362 124 GLY CA C 45.5 0.1 1 1363 124 GLY N N 109.8 0.1 1 1364 125 LEU H H 8.22 0.02 1 1365 125 LEU HA H 4.38 0.02 1 1366 125 LEU HB2 H 1.62 0.02 1 1367 125 LEU HB3 H 1.62 0.02 1 1368 125 LEU HG H 1.63 0.02 1 1369 125 LEU HD1 H 0.92 0.02 1 1370 125 LEU HD2 H 0.92 0.02 1 1371 125 LEU C C 177.4 0.1 1 1372 125 LEU CA C 55.6 0.1 1 1373 125 LEU CB C 42.9 0.1 1 1374 125 LEU CG C 27.2 0.1 1 1375 125 LEU CD1 C 25.0 0.1 1 1376 125 LEU CD2 C 25.0 0.1 1 1377 125 LEU N N 121.7 0.1 1 1378 126 GLU H H 8.58 0.02 1 1379 126 GLU HA H 4.24 0.02 1 1380 126 GLU HB2 H 1.89 0.02 2 1381 126 GLU HB3 H 1.95 0.02 2 1382 126 GLU HG2 H 2.14 0.02 2 1383 126 GLU HG3 H 2.23 0.02 2 1384 126 GLU C C 176.0 0.1 1 1385 126 GLU CA C 56.9 0.1 1 1386 126 GLU CB C 30.3 0.1 1 1387 126 GLU CG C 36.2 0.1 1 1388 126 GLU N N 121.0 0.1 1 1389 127 HIS H H 8.27 0.02 1 1390 127 HIS HA H 4.63 0.02 1 1391 127 HIS HB2 H 3.13 0.02 1 1392 127 HIS HB3 H 3.13 0.02 1 1393 127 HIS CA C 56.1 0.1 1 1394 127 HIS CB C 30.4 0.1 1 1395 127 HIS N N 119.6 0.1 1 1396 128 HIS H H 8.15 0.02 1 1397 128 HIS HA H 4.43 0.02 1 1398 128 HIS CA C 57.5 0.1 1 1399 128 HIS N N 125.4 0.1 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID . _Citation_full ; Brunger AT. X-PLOR Version 3.1: a system for X-ray crystallography and NMR. New Haven, CY:Yale University Press; 1992.382 p. ; save_