data_6913 #Corrected using PDB structure: 2FA4A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 34 C HA 4.99 4.15 # 45 A HA 3.45 2.70 # 73 M HA 3.88 5.14 # 91 A HA 3.59 4.30 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 73 M CA 58.40 52.90 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 9 S CB 71.70 62.32 # 31 C CB 29.04 44.64 # 34 C CB 34.59 39.92 #103 N CB 34.15 39.31 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 28 A C 170.41 177.48 # 35 K C 172.41 179.18 # 42 E C 173.56 179.36 #102 S C 179.83 174.57 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.09 1.77 2.15 1.65 0.00 0.07 # #bmr6913.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6913.str file): #HA CA CB CO N HN #N/A +1.96 +1.96 +1.65 +0.00 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.20 +/-0.20 +/-0.30 +/-0.37 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.870 0.947 0.986 0.317 0.839 0.760 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.137 0.995 0.975 1.366 1.830 0.336 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Resonance Assignments for the Reduced Form of Thioredoxin 2 from Saccharomyces cerevisiae ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amorim Gisele C. . 2 Netto "Luis Eduardo" S. . 3 Valente "Ana Paula" . . 4 Almeida Fabio "C. L." . stop_ _BMRB_accession_number 6913 _BMRB_flat_file_name bmr6913.str _Entry_type new _Submission_date 2005-12-01 _Accession_date 2005-12-01 _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" 574 "13C chemical shifts" 435 "15N chemical shifts" 103 stop_ loop_ _Related_BMRB_accession_number _Relationship 6912 "thioredoxin 1" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; 1H, 13C and 15N Resonance Assignments for the Reduced Forms of Thioredoxin 1 and 2 from S. cerevisiae ; _Citation_status published _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pinheiro Anderson S. . 2 Amorim Gisele C. . 3 Netto "Luis Eduardo" S. . 4 Valente "Ana Paula" . . 5 Almeida Fabio "C. L." . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2006 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "thioredoxin 2" _Abbreviation_common "thioredoxin 2" loop_ _Mol_system_component_name _Mol_label ? $thioredoxin stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "thioredoxin 2" _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MVTQLKSASEYDSALASGDK LVVVDFFATWCGPCKMIAPM IEKFAEQYSDAAFYKLDVDE VSDVAQKAEVSSMPTLIFYK GGKEVTRVVGANPAAIKQAI ASNV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 THR 4 GLN 5 LEU 6 LYS 7 SER 8 ALA 9 SER 10 GLU 11 TYR 12 ASP 13 SER 14 ALA 15 LEU 16 ALA 17 SER 18 GLY 19 ASP 20 LYS 21 LEU 22 VAL 23 VAL 24 VAL 25 ASP 26 PHE 27 PHE 28 ALA 29 THR 30 TRP 31 CYS 32 GLY 33 PRO 34 CYS 35 LYS 36 MET 37 ILE 38 ALA 39 PRO 40 MET 41 ILE 42 GLU 43 LYS 44 PHE 45 ALA 46 GLU 47 GLN 48 TYR 49 SER 50 ASP 51 ALA 52 ALA 53 PHE 54 TYR 55 LYS 56 LEU 57 ASP 58 VAL 59 ASP 60 GLU 61 VAL 62 SER 63 ASP 64 VAL 65 ALA 66 GLN 67 LYS 68 ALA 69 GLU 70 VAL 71 SER 72 SER 73 MET 74 PRO 75 THR 76 LEU 77 ILE 78 PHE 79 TYR 80 LYS 81 GLY 82 GLY 83 LYS 84 GLU 85 VAL 86 THR 87 ARG 88 VAL 89 VAL 90 GLY 91 ALA 92 ASN 93 PRO 94 ALA 95 ALA 96 ILE 97 LYS 98 GLN 99 ALA 100 ILE 101 ALA 102 SER 103 ASN 104 VAL stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $thioredoxin "Baker's yeast" 4932 Eukaryota Metazoa Saccharomyces cerevisiae 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 $thioredoxin "recombinant technology" ? ? ? ? ? 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 _Isotopic_labeling $thioredoxin 1.2 mM "[U-13C; U-15N]" 2-mercaptoethanol 10 mM ? H2O 90 % ? D2O 10 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thioredoxin 1.2 mM [U-15N] DTT 10 mM ? H2O 90 % ? D2O 10 % ? stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thioredoxin 1.2 mM ? DTT 10 mM ? D2O 99 % ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0 pH temperature 303 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 direct external ? ? ? 1.0 DSS N 15 "methyl protons" ppm 0 indirect ? ? ? ? 0.101329118 DSS C 13 "methyl protons" ppm 0 indirect ? ? ? ? 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name ? 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 2 VAL HA H 3.96 0.02 1 2 2 VAL HB H 1.53 0.02 1 3 2 VAL HG1 H 0.66 0.02 1 4 2 VAL HG2 H 0.66 0.02 1 5 2 VAL CA C 62.87 0.02 1 6 2 VAL CB C 32.06 0.02 1 7 2 VAL CG1 C 22.41 0.02 1 8 2 VAL CG2 C 22.41 0.02 1 9 3 THR H H 7.82 0.02 1 10 3 THR HA H 4.20 0.02 1 11 3 THR HB H 4.05 0.02 1 12 3 THR HG2 H 1.34 0.02 1 13 3 THR C C 176.27 0.02 1 14 3 THR CA C 63.10 0.02 1 15 3 THR CB C 69.35 0.02 1 16 3 THR CG2 C 21.12 0.02 1 17 3 THR N N 125.72 0.02 1 18 4 GLN H H 9.19 0.02 1 19 4 GLN HA H 4.93 0.02 1 20 4 GLN HB2 H 1.96 0.02 2 21 4 GLN HB3 H 2.07 0.02 2 22 4 GLN HG2 H 2.30 0.02 2 23 4 GLN HG3 H 2.38 0.02 2 24 4 GLN HE21 H 7.66 0.02 2 25 4 GLN HE22 H 7.03 0.02 2 26 4 GLN C C 172.89 0.02 1 27 4 GLN CA C 55.10 0.02 1 28 4 GLN CB C 27.79 0.02 1 29 4 GLN CG C 33.23 0.02 1 30 4 GLN N N 128.81 0.02 1 31 4 GLN NE2 N 112.76 0.02 1 32 5 LEU H H 8.96 0.02 1 33 5 LEU HA H 4.71 0.02 1 34 5 LEU HB2 H 1.94 0.02 2 35 5 LEU HB3 H 1.17 0.02 2 36 5 LEU HG H 1.29 0.02 1 37 5 LEU HD1 H 0.54 0.02 2 38 5 LEU HD2 H 0.63 0.02 2 39 5 LEU C C 174.74 0.02 1 40 5 LEU CA C 53.96 0.02 1 41 5 LEU CB C 43.19 0.02 1 42 5 LEU CG C 25.14 0.02 1 43 5 LEU CD1 C 25.14 0.02 1 44 5 LEU CD2 C 26.66 0.02 1 45 5 LEU N N 128.50 0.02 1 46 6 LYS H H 8.97 0.02 1 47 6 LYS HA H 4.36 0.02 1 48 6 LYS HB2 H 1.85 0.02 2 49 6 LYS HB3 H 2.05 0.02 2 50 6 LYS HG2 H 1.49 0.02 1 51 6 LYS HG3 H 1.49 0.02 1 52 6 LYS HD2 H 1.74 0.02 1 53 6 LYS HD3 H 1.74 0.02 1 54 6 LYS HE2 H 3.07 0.02 2 55 6 LYS HE3 H 2.96 0.02 2 56 6 LYS C C 176.49 0.02 1 57 6 LYS CA C 55.96 0.02 1 58 6 LYS CB C 32.28 0.02 1 59 6 LYS CG C 24.23 0.02 1 60 6 LYS CD C 27.84 0.02 1 61 6 LYS CE C 42.06 0.02 1 62 6 LYS N N 120.30 0.02 1 63 7 SER H H 7.38 0.02 1 64 7 SER HA H 4.72 0.02 1 65 7 SER HB2 H 4.24 0.02 2 66 7 SER HB3 H 4.02 0.02 2 68 7 SER CA C 56.79 0.02 1 69 7 SER CB C 66.15 0.02 1 70 7 SER N N 109.64 0.02 1 71 8 ALA H H 9.37 0.02 1 72 8 ALA HA H 4.71 0.02 1 73 8 ALA HB H 1.50 0.02 1 74 8 ALA CA C 55.10 0.02 1 75 8 ALA CB C 18.21 0.02 1 76 8 ALA N N 124.37 0.02 1 77 9 SER H H 8.52 0.02 1 78 9 SER HA H 4.30 0.02 1 79 9 SER HB2 H 3.92 0.02 1 80 9 SER HB3 H 3.92 0.02 1 81 9 SER CA C 62.60 0.02 1 82 9 SER CB C 71.51 0.02 1 83 9 SER N N 120.11 0.02 1 84 10 GLU H H 7.61 0.02 1 85 10 GLU HA H 4.01 0.02 1 86 10 GLU HB2 H 2.02 0.02 2 87 10 GLU HB3 H 2.17 0.02 2 88 10 GLU HG2 H 2.29 0.02 2 89 10 GLU HG3 H 2.43 0.02 2 90 10 GLU C C 177.15 0.02 1 91 10 GLU CA C 59.06 0.02 1 92 10 GLU CB C 29.79 0.02 1 93 10 GLU CG C 35.96 0.02 1 94 10 GLU N N 122.40 0.02 1 95 11 TYR H H 7.76 0.02 1 96 11 TYR HA H 3.92 0.02 1 97 11 TYR HB2 H 3.29 0.02 2 98 11 TYR HB3 H 2.66 0.02 2 99 11 TYR HD1 H 6.82 0.02 1 100 11 TYR HD2 H 6.82 0.02 1 101 11 TYR HE1 H 6.49 0.02 1 102 11 TYR HE2 H 6.49 0.02 1 103 11 TYR C C 178.73 0.02 1 104 11 TYR CA C 61.30 0.02 1 105 11 TYR CB C 37.60 0.02 1 106 11 TYR CD1 C 133.26 0.02 1 107 11 TYR CD2 C 133.26 0.02 1 108 11 TYR CE1 C 117.39 0.02 1 109 11 TYR CE2 C 117.39 0.02 1 110 11 TYR N N 122.12 0.02 1 111 12 ASP H H 8.72 0.02 1 112 12 ASP HA H 3.98 0.02 1 113 12 ASP HB2 H 2.54 0.02 2 114 12 ASP HB3 H 2.71 0.02 2 115 12 ASP C C 175.43 0.02 1 116 12 ASP CA C 57.41 0.02 1 117 12 ASP CB C 39.69 0.02 1 118 12 ASP N N 119.96 0.02 1 119 13 SER H H 7.85 0.02 1 120 13 SER HA H 4.09 0.02 1 121 13 SER HB2 H 3.85 0.02 2 122 13 SER HB3 H 4.18 0.02 2 123 13 SER C C 179.36 0.02 1 124 13 SER CA C 60.62 0.02 1 125 13 SER CB C 62.76 0.02 1 126 13 SER N N 114.49 0.02 1 127 14 ALA H H 7.75 0.02 1 128 14 ALA HA H 3.79 0.02 1 129 14 ALA HB H 0.60 0.02 1 130 14 ALA C C 176.04 0.02 1 131 14 ALA CA C 54.28 0.02 1 132 14 ALA CB C 16.57 0.02 1 133 14 ALA N N 125.27 0.02 1 134 15 LEU H H 7.19 0.02 1 135 15 LEU HA H 3.55 0.02 1 136 15 LEU HB2 H 1.18 0.02 1 137 15 LEU HB3 H 1.18 0.02 1 138 15 LEU HG H 0.69 0.02 1 139 15 LEU HD1 H -0.32 0.02 1 140 15 LEU HD2 H -0.32 0.02 1 141 15 LEU C C 178.95 0.02 1 142 15 LEU CA C 57.36 0.02 1 143 15 LEU CB C 41.43 0.02 1 144 15 LEU CG C 28.63 0.02 1 145 15 LEU CD1 C 22.34 0.02 1 146 15 LEU CD2 C 22.34 0.02 1 147 15 LEU N N 116.53 0.02 1 148 16 ALA H H 7.08 0.02 1 149 16 ALA HA H 4.44 0.02 1 150 16 ALA HB H 1.38 0.02 1 151 16 ALA C C 176.56 0.02 1 152 16 ALA CA C 51.73 0.02 1 153 16 ALA CB C 18.81 0.02 1 154 16 ALA N N 121.33 0.02 1 155 17 SER H H 7.24 0.02 1 156 17 SER HA H 4.43 0.02 1 157 17 SER HB2 H 3.92 0.02 2 158 17 SER HB3 H 3.97 0.02 2 159 17 SER C C 177.01 0.02 1 160 17 SER CA C 58.37 0.02 1 162 17 SER N N 114.18 0.02 1 163 18 GLY H H 8.45 0.02 1 164 18 GLY HA2 H 3.94 0.02 2 165 18 GLY HA3 H 4.09 0.02 2 166 18 GLY C C 177.43 0.02 1 167 18 GLY CA C 45.83 0.02 1 168 18 GLY N N 111.62 0.02 1 169 19 ASP H H 8.73 0.02 1 170 19 ASP HA H 4.71 0.02 1 171 19 ASP HB2 H 2.65 0.02 2 172 19 ASP HB3 H 2.78 0.02 2 173 19 ASP C C 174.20 0.02 1 174 19 ASP CA C 52.82 0.02 1 175 19 ASP CB C 41.05 0.02 1 176 19 ASP N N 118.99 0.02 1 177 20 LYS H H 7.74 0.02 1 178 20 LYS HA H 4.50 0.02 1 179 20 LYS HB2 H 1.94 0.02 2 180 20 LYS HB3 H 1.85 0.02 2 181 20 LYS HG2 H 1.55 0.02 1 182 20 LYS HG3 H 1.55 0.02 1 183 20 LYS HD2 H 1.69 0.02 1 184 20 LYS HD3 H 1.69 0.02 1 185 20 LYS HE2 H 3.01 0.02 1 186 20 LYS HE3 H 3.01 0.02 1 187 20 LYS C C 176.21 0.02 1 188 20 LYS CA C 53.79 0.02 1 189 20 LYS CB C 33.30 0.02 1 190 20 LYS CG C 24.35 0.02 1 191 20 LYS CD C 27.94 0.02 1 192 20 LYS CE C 41.06 0.02 1 193 20 LYS N N 120.01 0.02 1 194 21 LEU H H 8.82 0.02 1 195 21 LEU HA H 4.54 0.02 1 196 21 LEU HB2 H 1.86 0.02 2 197 21 LEU HB3 H 1.54 0.02 2 198 21 LEU HG H 0.78 0.02 1 199 21 LEU HD1 H 1.04 0.02 1 200 21 LEU HD2 H 1.04 0.02 1 201 21 LEU C C 174.17 0.02 1 202 21 LEU CA C 55.64 0.02 1 203 21 LEU CB C 42.59 0.02 1 204 21 LEU CG C 26.54 0.02 1 205 21 LEU CD1 C 23.46 0.02 1 206 21 LEU CD2 C 23.46 0.02 1 207 21 LEU N N 124.30 0.02 1 208 22 VAL H H 9.09 0.02 1 209 22 VAL HA H 4.80 0.02 1 210 22 VAL HB H 2.04 0.02 1 211 22 VAL HG1 H 1.13 0.02 2 212 22 VAL HG2 H 0.80 0.02 2 213 22 VAL C C 173.40 0.02 1 214 22 VAL CA C 61.32 0.02 1 215 22 VAL CB C 34.35 0.02 1 216 22 VAL CG1 C 19.86 0.02 1 217 22 VAL CG2 C 19.86 0.02 1 218 22 VAL N N 129.33 0.02 1 219 23 VAL H H 8.96 0.02 1 220 23 VAL HA H 4.51 0.02 1 221 23 VAL HB H 1.37 0.02 1 222 23 VAL HG1 H 0.22 0.02 2 223 23 VAL HG2 H 0.13 0.02 2 224 23 VAL C C 173.62 0.02 1 225 23 VAL CA C 60.41 0.02 1 226 23 VAL CB C 33.31 0.02 1 227 23 VAL CG1 C 21.12 0.02 1 228 23 VAL CG2 C 20.14 0.02 1 229 23 VAL N N 128.37 0.02 1 230 24 VAL H H 9.13 0.02 1 231 24 VAL HA H 4.54 0.02 1 232 24 VAL HB H 2.28 0.02 1 233 24 VAL HG1 H 0.21 0.02 2 234 24 VAL HG2 H 0.82 0.02 2 235 24 VAL C C 174.52 0.02 1 236 24 VAL CA C 61.40 0.02 1 237 24 VAL CB C 33.33 0.02 1 238 24 VAL CG1 C 22.37 0.02 1 239 24 VAL CG2 C 20.18 0.02 1 240 24 VAL N N 125.40 0.02 1 241 25 ASP H H 8.87 0.02 1 242 25 ASP HA H 5.05 0.02 1 243 25 ASP HB2 H 2.47 0.02 2 244 25 ASP HB3 H 3.08 0.02 2 245 25 ASP C C 173.14 0.02 1 246 25 ASP CA C 52.88 0.02 1 247 25 ASP CB C 40.73 0.02 1 248 25 ASP N N 126.47 0.02 1 249 26 PHE H H 9.53 0.02 1 250 26 PHE HA H 5.19 0.02 1 251 26 PHE HB2 H 3.60 0.02 2 252 26 PHE HB3 H 2.56 0.02 2 253 26 PHE HD1 H 7.29 0.02 1 254 26 PHE HD2 H 7.29 0.02 1 255 26 PHE HE1 H 6.98 0.02 3 256 26 PHE HE2 H 6.99 0.02 3 257 26 PHE C C 174.30 0.02 1 258 26 PHE CA C 58.17 0.02 1 259 26 PHE CB C 39.75 0.02 1 260 26 PHE CD1 C 131.82 0.02 1 261 26 PHE CD2 C 131.82 0.02 1 262 26 PHE CE1 C 130.25 0.02 1 263 26 PHE CE2 C 130.25 0.02 1 264 26 PHE N N 128.34 0.02 1 265 27 PHE H H 8.79 0.02 1 266 27 PHE HA H 5.40 0.02 1 267 27 PHE HB2 H 3.08 0.02 2 268 27 PHE HB3 H 2.95 0.02 2 269 27 PHE HD1 H 6.93 0.02 1 270 27 PHE HD2 H 6.93 0.02 1 271 27 PHE HE1 H 7.00 0.02 3 272 27 PHE HE2 H 6.93 0.02 3 273 27 PHE C C 174.31 0.02 1 274 27 PHE CA C 52.92 0.02 1 275 27 PHE CB C 43.96 0.02 1 276 27 PHE CD1 C 132.15 0.02 1 277 27 PHE CD2 C 132.15 0.02 1 278 27 PHE CE1 C 132.09 0.02 1 279 27 PHE CE2 C 132.09 0.02 1 280 27 PHE N N 121.59 0.02 1 281 28 ALA H H 6.33 0.02 1 282 28 ALA HA H 4.59 0.02 1 283 28 ALA HB H 0.20 0.02 1 284 28 ALA C C 170.41 0.02 1 285 28 ALA CA C 50.73 0.02 1 286 28 ALA CB C 22.18 0.02 1 287 28 ALA N N 116.71 0.02 1 288 29 THR H H 10.02 0.02 1 289 29 THR HA H 4.05 0.02 1 290 29 THR HB H 4.36 0.02 1 291 29 THR HG2 H 1.49 0.02 1 292 29 THR C C 178.93 0.02 1 293 29 THR CA C 65.00 0.02 1 294 29 THR CB C 68.67 0.02 1 295 29 THR CG2 C 24.07 0.02 1 296 29 THR N N 118.35 0.02 1 297 30 TRP H H 6.50 0.02 1 298 30 TRP HA H 4.66 0.02 1 299 30 TRP HB2 H 3.16 0.02 2 300 30 TRP HB3 H 3.75 0.02 2 301 30 TRP HD1 H 7.29 0.02 1 302 30 TRP HE1 H 11.37 0.02 1 303 30 TRP HE3 H 7.33 0.02 1 304 30 TRP HZ2 H 7.40 0.02 1 305 30 TRP HZ3 H 7.08 0.02 1 306 30 TRP HH2 H 7.16 0.02 1 308 30 TRP CA C 53.33 0.02 1 309 30 TRP CB C 28.82 0.02 1 310 30 TRP CE3 C 120.56 0.02 1 311 30 TRP CZ2 C 114.75 0.02 1 312 30 TRP CZ3 C 121.34 0.02 1 313 30 TRP CH2 C 125.00 0.02 1 314 30 TRP N N 115.07 0.02 1 315 30 TRP NE1 N 135.30 0.02 1 316 31 CYS H H 6.42 0.02 1 317 31 CYS HA H 4.49 0.02 1 318 31 CYS HB2 H 1.68 0.02 2 319 31 CYS HB3 H 2.54 0.02 2 320 31 CYS CA C 58.67 0.02 1 322 31 CYS N N 124.13 0.02 1 323 32 GLY H H 8.80 0.02 1 324 32 GLY HA2 H 3.96 0.02 2 325 32 GLY HA3 H 4.26 0.02 2 326 32 GLY CA C 48.30 0.02 1 328 33 PRO HA H 4.31 0.02 1 329 33 PRO HB2 H 2.84 0.02 2 330 33 PRO HB3 H 2.08 0.02 2 331 33 PRO HG2 H 1.75 0.02 1 332 33 PRO HG3 H 1.75 0.02 1 333 33 PRO HD2 H 3.39 0.02 2 334 33 PRO HD3 H 3.51 0.02 2 335 33 PRO CA C 64.87 0.02 1 336 33 PRO CB C 32.47 0.02 1 337 33 PRO CG C 24.56 0.02 1 338 33 PRO CD C 50.20 0.02 1 339 34 CYS H H 8.47 0.02 1 340 34 CYS HA H 5.08 0.02 1 341 34 CYS HB2 H 2.05 0.02 2 342 34 CYS HB3 H 2.85 0.02 2 343 34 CYS C C 177.12 0.02 1 344 34 CYS CA C 65.41 0.02 1 345 34 CYS CB C 34.40 0.02 1 346 34 CYS N N 110.60 0.02 1 347 35 LYS H H 7.37 0.02 1 348 35 LYS HA H 4.40 0.02 1 349 35 LYS HB2 H 2.10 0.02 2 350 35 LYS HB3 H 1.92 0.02 2 351 35 LYS HG2 H 1.41 0.02 1 352 35 LYS HG3 H 1.41 0.02 1 353 35 LYS C C 172.41 0.02 1 354 35 LYS CA C 59.35 0.02 1 355 35 LYS CB C 31.96 0.02 1 356 35 LYS CG C 25.03 0.02 1 357 35 LYS N N 116.77 0.02 1 358 36 MET H H 7.50 0.02 1 359 36 MET HA H 4.23 0.02 1 360 36 MET HB2 H 2.29 0.02 2 361 36 MET HB3 H 2.23 0.02 2 362 36 MET HG2 H 2.57 0.02 2 363 36 MET HG3 H 2.74 0.02 2 364 36 MET C C 178.29 0.02 1 365 36 MET CA C 57.57 0.02 1 366 36 MET CB C 32.09 0.02 1 367 36 MET CG C 32.13 0.02 1 368 36 MET N N 116.49 0.02 1 369 37 ILE H H 7.42 0.02 1 370 37 ILE HA H 4.43 0.02 1 371 37 ILE HB H 1.95 0.02 1 372 37 ILE HG12 H 1.52 0.02 1 373 37 ILE HG13 H 1.59 0.02 1 374 37 ILE HG2 H 0.83 0.02 1 375 37 ILE HD1 H 0.92 0.02 1 376 37 ILE C C 177.39 0.02 1 377 37 ILE CA C 60.31 0.02 1 378 37 ILE CB C 38.70 0.02 1 379 37 ILE CG1 C 27.60 0.02 1 380 37 ILE CG2 C 17.75 0.02 1 381 37 ILE CD1 C 17.99 0.02 1 382 37 ILE N N 112.34 0.02 1 383 38 ALA H H 7.37 0.02 1 384 38 ALA HA H 4.09 0.02 1 385 38 ALA HB H 1.42 0.02 1 387 38 ALA CA C 57.04 0.02 1 388 38 ALA CB C 16.05 0.02 1 390 39 PRO HA H 4.32 0.02 1 391 39 PRO HB2 H 2.31 0.02 1 392 39 PRO HB3 H 2.31 0.02 1 393 39 PRO HG2 H 2.00 0.02 1 394 39 PRO HG3 H 2.00 0.02 1 395 39 PRO HD2 H 3.73 0.02 2 396 39 PRO HD3 H 3.65 0.02 2 397 39 PRO CA C 65.10 0.02 1 398 39 PRO CB C 31.12 0.02 1 399 39 PRO CG C 27.96 0.02 1 400 39 PRO CD C 50.29 0.02 1 401 40 MET H H 7.10 0.02 1 402 40 MET HA H 3.90 0.02 1 403 40 MET HB2 H 2.45 0.02 2 404 40 MET HB3 H 2.33 0.02 2 405 40 MET HG2 H 2.17 0.02 1 406 40 MET HG3 H 2.17 0.02 1 407 40 MET C C 178.63 0.02 1 408 40 MET CA C 57.35 0.02 1 409 40 MET CB C 32.21 0.02 1 410 40 MET CG C 31.12 0.02 1 411 40 MET N N 117.10 0.02 1 412 41 ILE H H 7.87 0.02 1 413 41 ILE HA H 3.57 0.02 1 414 41 ILE HB H 2.12 0.02 1 415 41 ILE HG12 H 1.59 0.02 1 416 41 ILE HG13 H 1.52 0.02 1 417 41 ILE HG2 H 0.96 0.02 1 418 41 ILE HD1 H 0.89 0.02 1 419 41 ILE C C 176.94 0.02 1 420 41 ILE CA C 63.44 0.02 1 421 41 ILE CB C 35.51 0.02 1 422 41 ILE CG1 C 27.53 0.02 1 423 41 ILE CG2 C 17.80 0.02 1 424 41 ILE CD1 C 11.43 0.02 1 425 41 ILE N N 118.60 0.02 1 426 42 GLU H H 7.27 0.02 1 427 42 GLU HA H 3.63 0.02 1 428 42 GLU HB2 H 1.94 0.02 2 429 42 GLU HB3 H 1.98 0.02 2 430 42 GLU HG2 H 2.27 0.02 2 431 42 GLU HG3 H 2.11 0.02 2 432 42 GLU C C 173.56 0.02 1 433 42 GLU CA C 59.56 0.02 1 434 42 GLU CB C 28.80 0.02 1 435 42 GLU CG C 35.90 0.02 1 436 42 GLU N N 117.30 0.02 1 437 43 LYS H H 7.10 0.02 1 438 43 LYS HA H 4.04 0.02 1 439 43 LYS HB2 H 1.76 0.02 1 440 43 LYS HB3 H 1.76 0.02 1 441 43 LYS HG2 H 1.44 0.02 1 442 43 LYS HG3 H 1.44 0.02 1 443 43 LYS HD2 H 1.61 0.02 1 444 43 LYS HD3 H 1.61 0.02 1 445 43 LYS HE2 H 2.89 0.02 1 446 43 LYS HE3 H 2.89 0.02 1 447 43 LYS C C 177.87 0.02 1 448 43 LYS CA C 58.24 0.02 1 449 43 LYS CB C 30.96 0.02 1 450 43 LYS CG C 24.11 0.02 1 451 43 LYS CD C 28.26 0.02 1 452 43 LYS CE C 42.06 0.02 1 453 43 LYS N N 118.84 0.02 1 454 44 PHE H H 8.30 0.02 1 455 44 PHE HA H 4.73 0.02 1 456 44 PHE HB2 H 3.00 0.02 2 457 44 PHE HB3 H 3.22 0.02 2 458 44 PHE HD1 H 7.16 0.02 1 459 44 PHE HD2 H 7.16 0.02 1 460 44 PHE HE1 H 7.27 0.02 1 461 44 PHE HE2 H 7.27 0.02 1 462 44 PHE C C 179.44 0.02 1 463 44 PHE CA C 57.88 0.02 1 464 44 PHE CB C 37.46 0.02 1 465 44 PHE CD1 C 133.26 0.02 1 466 44 PHE CD2 C 133.26 0.02 1 467 44 PHE CE1 C 129.78 0.02 1 468 44 PHE CE2 C 129.78 0.02 1 469 44 PHE N N 120.37 0.02 1 470 45 ALA H H 7.96 0.02 1 471 45 ALA HA H 3.54 0.02 1 472 45 ALA HB H 0.83 0.02 1 473 45 ALA C C 176.19 0.02 1 474 45 ALA CA C 54.01 0.02 1 475 45 ALA CB C 17.86 0.02 1 476 45 ALA N N 121.49 0.02 1 477 46 GLU H H 7.17 0.02 1 478 46 GLU HA H 4.03 0.02 1 479 46 GLU HB2 H 2.16 0.02 2 480 46 GLU HB3 H 2.08 0.02 2 481 46 GLU HG2 H 2.42 0.02 1 482 46 GLU HG3 H 2.42 0.02 1 483 46 GLU C C 179.08 0.02 1 484 46 GLU CA C 57.70 0.02 1 485 46 GLU CB C 29.77 0.02 1 486 46 GLU CG C 36.11 0.02 1 487 46 GLU N N 115.94 0.02 1 488 47 GLN H H 7.55 0.02 1 489 47 GLN HA H 4.02 0.02 1 490 47 GLN HB2 H 2.07 0.02 2 491 47 GLN HB3 H 1.79 0.02 2 492 47 GLN HG2 H 2.26 0.02 1 493 47 GLN HG3 H 2.26 0.02 1 494 47 GLN HE21 H 7.44 0.02 2 495 47 GLN HE22 H 6.98 0.02 2 496 47 GLN C C 177.12 0.02 1 497 47 GLN CA C 57.66 0.02 1 498 47 GLN CB C 29.40 0.02 1 499 47 GLN CG C 33.08 0.02 1 500 47 GLN N N 117.90 0.02 1 501 47 GLN NE2 N 109.45 0.02 1 502 48 TYR H H 8.40 0.02 1 503 48 TYR HA H 4.94 0.02 1 504 48 TYR HB2 H 3.01 0.02 2 505 48 TYR HB3 H 3.12 0.02 2 506 48 TYR HD1 H 7.36 0.02 3 507 48 TYR HD2 H 7.37 0.02 3 508 48 TYR HE1 H 6.63 0.02 1 509 48 TYR HE2 H 6.63 0.02 1 510 48 TYR C C 176.25 0.02 1 511 48 TYR CA C 56.98 0.02 1 512 48 TYR CB C 35.45 0.02 1 513 48 TYR CD1 C 133.50 0.02 3 514 48 TYR CD2 C 131.42 0.02 3 515 48 TYR CE1 C 117.34 0.02 1 516 48 TYR CE2 C 117.34 0.02 1 517 48 TYR N N 120.28 0.02 1 518 49 SER H H 7.59 0.02 1 519 49 SER HA H 4.52 0.02 1 520 49 SER HB2 H 3.96 0.02 2 521 49 SER HB3 H 4.13 0.02 2 522 49 SER C C 177.35 0.02 1 523 49 SER CA C 59.99 0.02 1 524 49 SER CB C 62.83 0.02 1 525 49 SER N N 114.68 0.02 1 526 50 ASP H H 8.83 0.02 1 527 50 ASP HA H 4.83 0.02 1 528 50 ASP HB2 H 2.69 0.02 2 529 50 ASP HB3 H 2.95 0.02 2 530 50 ASP C C 173.03 0.02 1 531 50 ASP CA C 54.44 0.02 1 532 50 ASP CB C 40.50 0.02 1 533 50 ASP N N 118.98 0.02 1 534 51 ALA H H 7.95 0.02 1 535 51 ALA HA H 5.06 0.02 1 536 51 ALA HB H 1.22 0.02 1 537 51 ALA C C 174.16 0.02 1 538 51 ALA CA C 49.63 0.02 1 539 51 ALA CB C 21.57 0.02 1 540 51 ALA N N 122.61 0.02 1 541 52 ALA H H 8.78 0.02 1 542 52 ALA HA H 4.86 0.02 1 543 52 ALA HB H 1.44 0.02 1 544 52 ALA C C 174.11 0.02 1 545 52 ALA CA C 50.52 0.02 1 546 52 ALA CB C 21.20 0.02 1 547 52 ALA N N 124.62 0.02 1 548 53 PHE H H 8.83 0.02 1 549 53 PHE HA H 5.12 0.02 1 550 53 PHE HB2 H 2.70 0.02 2 551 53 PHE HB3 H 3.14 0.02 2 552 53 PHE HD1 H 7.22 0.02 3 553 53 PHE HD2 H 7.14 0.02 3 554 53 PHE HE1 H 6.85 0.02 1 555 53 PHE HE2 H 6.85 0.02 1 557 53 PHE CA C 56.91 0.02 1 558 53 PHE CB C 40.90 0.02 1 559 53 PHE CD1 C 132.73 0.02 3 560 53 PHE CD2 C 130.30 0.02 3 561 53 PHE CE1 C 133.40 0.02 1 562 53 PHE CE2 C 133.40 0.02 1 563 53 PHE N N 120.00 0.02 1 564 54 TYR H H 9.30 0.02 1 565 54 TYR HA H 5.71 0.02 1 566 54 TYR HB2 H 2.63 0.02 2 567 54 TYR HB3 H 3.06 0.02 2 568 54 TYR HD1 H 6.92 0.02 3 569 54 TYR HD2 H 6.88 0.02 3 570 54 TYR HE1 H 6.68 0.02 3 571 54 TYR HE2 H 6.84 0.02 3 572 54 TYR CA C 55.98 0.02 1 573 54 TYR CB C 44.07 0.02 1 574 54 TYR CD1 C 133.64 0.02 3 575 54 TYR CD2 C 129.95 0.02 3 576 54 TYR CE1 C 117.86 0.02 3 577 54 TYR CE2 C 118.42 0.02 3 578 54 TYR N N 120.27 0.02 1 579 55 LYS H H 8.84 0.02 1 580 55 LYS HA H 5.57 0.02 1 581 55 LYS HB2 H 1.93 0.02 2 582 55 LYS HB3 H 1.74 0.02 2 583 55 LYS HG2 H 1.14 0.02 1 584 55 LYS HG3 H 1.14 0.02 1 585 55 LYS HD2 H 1.17 0.02 1 586 55 LYS HD3 H 1.17 0.02 1 587 55 LYS HE2 H 2.64 0.02 1 588 55 LYS HE3 H 2.64 0.02 1 589 55 LYS C C 174.19 0.02 1 590 55 LYS CA C 54.78 0.02 1 591 55 LYS CB C 35.37 0.02 1 592 55 LYS CG C 23.64 0.02 1 593 55 LYS CD C 29.01 0.02 1 594 55 LYS CE C 42.23 0.02 1 595 55 LYS N N 117.43 0.02 1 596 56 LEU H H 9.21 0.02 1 597 56 LEU HA H 4.45 0.02 1 598 56 LEU HB2 H 1.04 0.02 2 599 56 LEU HB3 H 0.93 0.02 2 600 56 LEU HG H 1.35 0.02 1 601 56 LEU HD1 H 0.62 0.02 2 602 56 LEU HD2 H 0.65 0.02 2 604 56 LEU CA C 55.76 0.02 1 605 56 LEU CB C 45.67 0.02 1 606 56 LEU CG C 26.84 0.02 1 607 56 LEU CD1 C 21.36 0.02 1 608 56 LEU CD2 C 21.36 0.02 1 609 56 LEU N N 126.48 0.02 1 610 57 ASP H H 8.82 0.02 1 611 57 ASP HA H 3.63 0.02 1 612 57 ASP HB2 H 2.02 0.02 2 613 57 ASP HB3 H 2.75 0.02 2 614 57 ASP CA C 52.56 0.02 1 615 57 ASP CB C 40.34 0.02 1 616 57 ASP N N 128.24 0.02 1 617 58 VAL H H 8.71 0.02 1 618 58 VAL HA H 3.57 0.02 1 619 58 VAL HB H 2.13 0.02 1 620 58 VAL HG1 H 0.91 0.02 2 621 58 VAL HG2 H 1.14 0.02 2 622 58 VAL C C 177.34 0.02 1 623 58 VAL CA C 63.95 0.02 1 624 58 VAL CB C 30.58 0.02 1 625 58 VAL CG1 C 17.92 0.02 1 626 58 VAL CG2 C 22.40 0.02 1 627 58 VAL N N 122.10 0.02 1 628 59 ASP H H 8.79 0.02 1 629 59 ASP HA H 4.82 0.02 1 630 59 ASP HB2 H 2.63 0.02 2 631 59 ASP HB3 H 2.78 0.02 2 632 59 ASP C C 176.04 0.02 1 633 59 ASP CA C 56.07 0.02 1 634 59 ASP CB C 40.62 0.02 1 635 59 ASP N N 118.97 0.02 1 636 60 GLU H H 7.63 0.02 1 637 60 GLU HA H 4.34 0.02 1 638 60 GLU HB2 H 2.25 0.02 2 639 60 GLU HB3 H 2.01 0.02 2 640 60 GLU HG2 H 2.30 0.02 1 641 60 GLU HG3 H 2.30 0.02 1 642 60 GLU C C 176.90 0.02 1 643 60 GLU CA C 58.72 0.02 1 644 60 GLU CB C 33.87 0.02 1 645 60 GLU CG C 36.19 0.02 1 646 60 GLU N N 120.85 0.02 1 647 61 VAL H H 7.88 0.02 1 648 61 VAL HA H 4.49 0.02 1 649 61 VAL HB H 2.15 0.02 1 650 61 VAL HG1 H 0.75 0.02 2 651 61 VAL HG2 H 0.82 0.02 2 652 61 VAL C C 176.37 0.02 1 653 61 VAL CA C 59.66 0.02 1 654 61 VAL CB C 29.92 0.02 1 655 61 VAL CG1 C 20.92 0.02 1 656 61 VAL CG2 C 24.30 0.02 1 657 61 VAL N N 122.31 0.02 1 658 62 SER H H 7.82 0.02 1 659 62 SER HA H 4.30 0.02 1 660 62 SER HB2 H 4.00 0.02 1 661 62 SER HB3 H 4.00 0.02 1 662 62 SER C C 175.80 0.02 1 663 62 SER CA C 60.78 0.02 1 664 62 SER CB C 63.16 0.02 1 665 62 SER N N 117.74 0.02 1 666 63 ASP H H 9.23 0.02 1 667 63 ASP HA H 4.37 0.02 1 668 63 ASP HB2 H 2.58 0.02 2 669 63 ASP HB3 H 2.77 0.02 2 670 63 ASP C C 176.15 0.02 1 671 63 ASP CA C 56.22 0.02 1 672 63 ASP CB C 38.61 0.02 1 673 63 ASP N N 120.54 0.02 1 674 64 VAL H H 7.28 0.02 1 675 64 VAL HA H 3.48 0.02 1 676 64 VAL HB H 1.70 0.02 1 677 64 VAL HG1 H -0.01 0.02 2 678 64 VAL HG2 H 0.66 0.02 2 679 64 VAL C C 178.87 0.02 1 680 64 VAL CA C 65.11 0.02 1 681 64 VAL CB C 31.15 0.02 1 682 64 VAL CG1 C 19.47 0.02 1 683 64 VAL CG2 C 22.80 0.02 1 684 64 VAL N N 120.43 0.02 1 685 65 ALA H H 7.12 0.02 1 686 65 ALA HA H 3.85 0.02 1 687 65 ALA HB H 1.52 0.02 1 688 65 ALA C C 176.54 0.02 1 689 65 ALA CA C 55.51 0.02 1 690 65 ALA CB C 17.92 0.02 1 691 65 ALA N N 120.82 0.02 1 692 66 GLN H H 8.03 0.02 1 693 66 GLN HA H 4.15 0.02 1 694 66 GLN HB2 H 1.97 0.02 2 695 66 GLN HB3 H 2.16 0.02 2 696 66 GLN HG2 H 2.38 0.02 2 697 66 GLN HG3 H 2.54 0.02 2 698 66 GLN HE21 H 7.54 0.02 2 699 66 GLN HE22 H 7.98 0.02 2 700 66 GLN C C 177.72 0.02 1 701 66 GLN CA C 58.32 0.02 1 702 66 GLN CB C 27.93 0.02 1 703 66 GLN CG C 33.79 0.02 1 704 66 GLN N N 115.23 0.02 1 705 66 GLN NE2 N 112.55 0.02 1 706 67 LYS H H 7.87 0.02 1 707 67 LYS HA H 4.08 0.02 1 708 67 LYS HB2 H 1.95 0.02 1 709 67 LYS HB3 H 1.95 0.02 1 710 67 LYS HG2 H 1.58 0.02 2 711 67 LYS HG3 H 1.54 0.02 2 712 67 LYS HD2 H 1.71 0.02 1 713 67 LYS HD3 H 1.71 0.02 1 714 67 LYS HE2 H 3.04 0.02 1 715 67 LYS HE3 H 3.04 0.02 1 716 67 LYS C C 179.70 0.02 1 717 67 LYS CA C 58.90 0.02 1 718 67 LYS CB C 32.06 0.02 1 719 67 LYS CG C 24.83 0.02 1 720 67 LYS CD C 29.38 0.02 1 721 67 LYS CE C 42.06 0.02 1 722 67 LYS N N 122.51 0.02 1 723 68 ALA H H 7.93 0.02 1 724 68 ALA HA H 4.34 0.02 1 725 68 ALA HB H 1.13 0.02 1 726 68 ALA C C 177.33 0.02 1 727 68 ALA CA C 52.13 0.02 1 728 68 ALA CB C 18.02 0.02 1 729 68 ALA N N 119.61 0.02 1 730 69 GLU H H 7.67 0.02 1 731 69 GLU HA H 3.79 0.02 1 732 69 GLU HB2 H 2.07 0.02 2 733 69 GLU HB3 H 2.17 0.02 2 734 69 GLU HG2 H 2.15 0.02 1 735 69 GLU HG3 H 2.15 0.02 1 736 69 GLU C C 174.67 0.02 1 737 69 GLU CA C 57.23 0.02 1 738 69 GLU CB C 26.60 0.02 1 739 69 GLU CG C 36.64 0.02 1 740 69 GLU N N 114.93 0.02 1 741 70 VAL H H 7.72 0.02 1 742 70 VAL HA H 3.92 0.02 1 743 70 VAL HB H 1.65 0.02 1 744 70 VAL HG1 H 0.72 0.02 2 745 70 VAL HG2 H 0.12 0.02 2 746 70 VAL C C 176.93 0.02 1 747 70 VAL CA C 62.60 0.02 1 748 70 VAL CB C 30.90 0.02 1 749 70 VAL CG1 C 21.09 0.02 1 750 70 VAL CG2 C 21.09 0.02 1 751 70 VAL N N 120.24 0.02 1 752 71 SER H H 8.35 0.02 1 753 71 SER HA H 4.54 0.02 1 754 71 SER HB2 H 3.80 0.02 1 755 71 SER HB3 H 3.80 0.02 1 756 71 SER C C 177.50 0.02 1 757 71 SER CA C 59.49 0.02 1 758 71 SER CB C 64.68 0.02 1 759 71 SER N N 114.61 0.02 1 760 72 SER H H 8.49 0.02 1 761 72 SER HA H 4.54 0.02 1 762 72 SER HB2 H 4.03 0.02 2 763 72 SER C C 177.47 0.02 1 764 72 SER CA C 59.46 0.02 1 766 72 SER N N 114.61 0.02 1 767 73 MET H H 7.78 0.02 1 768 73 MET HA H 3.97 0.02 1 770 73 MET CA C 58.59 0.02 1 772 74 PRO HA H 5.07 0.02 1 773 74 PRO HB2 H 2.13 0.02 2 774 74 PRO HB3 H 1.87 0.02 2 775 74 PRO HG2 H 1.74 0.02 1 776 74 PRO HG3 H 1.74 0.02 1 777 74 PRO HD2 H 3.48 0.02 2 778 74 PRO HD3 H 3.53 0.02 2 779 74 PRO CA C 62.90 0.02 1 780 74 PRO CB C 34.41 0.02 1 781 74 PRO CG C 24.45 0.02 1 782 74 PRO CD C 50.73 0.02 1 783 75 THR H H 8.45 0.02 1 784 75 THR HA H 5.20 0.02 1 785 75 THR HB H 4.06 0.02 1 786 75 THR HG2 H 1.13 0.02 1 787 75 THR C C 176.26 0.02 1 788 75 THR CA C 63.45 0.02 1 789 75 THR CB C 72.56 0.02 1 790 75 THR CG2 C 21.54 0.02 1 791 75 THR N N 117.88 0.02 1 792 76 LEU H H 9.47 0.02 1 793 76 LEU HA H 5.65 0.02 1 794 76 LEU HB2 H 1.45 0.02 2 795 76 LEU HB3 H 1.73 0.02 2 796 76 LEU HG H 1.76 0.02 1 797 76 LEU HD1 H 0.93 0.02 2 798 76 LEU HD2 H 0.97 0.02 2 799 76 LEU C C 170.82 0.02 1 800 76 LEU CA C 54.74 0.02 1 801 76 LEU CB C 44.03 0.02 1 802 76 LEU CG C 30.03 0.02 1 803 76 LEU CD1 C 26.19 0.02 1 804 76 LEU CD2 C 26.19 0.02 1 805 76 LEU N N 130.32 0.02 1 806 77 ILE H H 8.97 0.02 1 807 77 ILE HA H 4.43 0.02 1 808 77 ILE HB H 1.82 0.02 1 809 77 ILE HG12 H 1.73 0.02 1 810 77 ILE HG13 H 1.73 0.02 1 811 77 ILE HG2 H 0.42 0.02 1 812 77 ILE HD1 H 0.58 0.02 1 813 77 ILE C C 174.69 0.02 1 814 77 ILE CA C 62.90 0.02 1 815 77 ILE CB C 38.16 0.02 1 816 77 ILE CG1 C 28.31 0.02 2 817 77 ILE CG2 C 17.25 0.02 1 818 77 ILE CD1 C 13.62 0.02 1 819 77 ILE N N 122.18 0.02 1 820 78 PHE H H 8.16 0.02 1 821 78 PHE HA H 4.98 0.02 1 822 78 PHE HB2 H 2.48 0.02 2 823 78 PHE HB3 H 2.95 0.02 2 824 78 PHE HD1 H 6.95 0.02 1 825 78 PHE HD2 H 6.95 0.02 1 826 78 PHE HE1 H 7.01 0.02 1 827 78 PHE HE2 H 7.01 0.02 1 828 78 PHE C C 171.72 0.02 1 829 78 PHE CA C 56.78 0.02 1 830 78 PHE CB C 39.54 0.02 1 831 78 PHE CD1 C 132.42 0.02 1 832 78 PHE CD2 C 132.42 0.02 1 833 78 PHE CE1 C 133.25 0.02 1 834 78 PHE CE2 C 133.25 0.02 1 835 78 PHE N N 126.15 0.02 1 836 79 TYR H H 10.11 0.02 1 837 79 TYR HA H 5.45 0.02 1 838 79 TYR HB2 H 2.77 0.02 1 839 79 TYR HB3 H 2.77 0.02 1 840 79 TYR HD1 H 6.68 0.02 1 841 79 TYR HD2 H 6.68 0.02 1 842 79 TYR HE1 H 6.76 0.02 1 843 79 TYR HE2 H 6.76 0.02 1 844 79 TYR C C 173.57 0.02 1 845 79 TYR CA C 56.58 0.02 1 846 79 TYR CB C 42.82 0.02 1 847 79 TYR CD1 C 133.23 0.02 1 848 79 TYR CD2 C 133.23 0.02 1 849 79 TYR CE1 C 117.39 0.02 1 850 79 TYR CE2 C 117.39 0.02 1 851 79 TYR N N 123.62 0.02 1 852 80 LYS H H 8.75 0.02 1 853 80 LYS HA H 4.68 0.02 1 854 80 LYS HB2 H 1.64 0.02 2 855 80 LYS HB3 H 1.81 0.02 2 856 80 LYS HG2 H 1.52 0.02 2 857 80 LYS HG3 H 1.43 0.02 2 858 80 LYS HD2 H 1.74 0.02 1 859 80 LYS HD3 H 1.74 0.02 1 860 80 LYS HE2 H 3.05 0.02 1 861 80 LYS HE3 H 3.05 0.02 1 862 80 LYS C C 174.27 0.02 1 863 80 LYS CA C 56.25 0.02 1 865 80 LYS CG C 25.63 0.02 1 866 80 LYS CD C 29.22 0.02 1 867 80 LYS CE C 42.06 0.02 1 868 80 LYS N N 119.55 0.02 1 869 81 GLY H H 9.29 0.02 1 870 81 GLY HA2 H 3.93 0.02 2 871 81 GLY HA3 H 4.04 0.02 2 872 81 GLY C C 174.10 0.02 1 873 81 GLY CA C 47.45 0.02 1 874 81 GLY N N 117.09 0.02 1 875 82 GLY H H 9.47 0.02 1 876 82 GLY HA2 H 3.38 0.02 2 877 82 GLY HA3 H 4.19 0.02 2 878 82 GLY C C 175.13 0.02 1 879 82 GLY CA C 45.19 0.02 1 880 82 GLY N N 106.83 0.02 1 881 83 LYS H H 7.59 0.02 1 882 83 LYS HA H 4.82 0.02 1 883 83 LYS HB2 H 1.83 0.02 2 884 83 LYS HB3 H 1.90 0.02 2 885 83 LYS HG2 H 1.46 0.02 1 886 83 LYS HG3 H 1.46 0.02 1 887 83 LYS HD2 H 1.74 0.02 1 888 83 LYS HD3 H 1.74 0.02 1 889 83 LYS HE2 H 3.06 0.02 1 890 83 LYS HE3 H 3.06 0.02 1 891 83 LYS C C 176.18 0.02 1 892 83 LYS CA C 53.84 0.02 1 893 83 LYS CB C 35.16 0.02 1 894 83 LYS CG C 24.27 0.02 1 895 83 LYS CD C 28.93 0.02 1 896 83 LYS CE C 40.96 0.02 1 897 83 LYS N N 118.89 0.02 1 898 84 GLU H H 8.84 0.02 1 899 84 GLU HA H 4.06 0.02 1 900 84 GLU HB2 H 1.77 0.02 2 901 84 GLU HB3 H 1.96 0.02 2 902 84 GLU HG2 H 2.28 0.02 1 903 84 GLU HG3 H 2.28 0.02 1 904 84 GLU C C 174.43 0.02 1 905 84 GLU CA C 56.65 0.02 1 906 84 GLU CB C 29.20 0.02 1 907 84 GLU CG C 35.94 0.02 1 908 84 GLU N N 124.60 0.02 1 909 85 VAL H H 9.56 0.02 1 910 85 VAL HA H 4.36 0.02 1 911 85 VAL HB H 1.99 0.02 1 912 85 VAL HG1 H 0.86 0.02 2 913 85 VAL HG2 H 0.96 0.02 2 914 85 VAL C C 176.63 0.02 1 915 85 VAL CA C 62.53 0.02 1 916 85 VAL CB C 33.06 0.02 1 917 85 VAL CG1 C 19.74 0.02 1 918 85 VAL CG2 C 21.47 0.02 1 919 85 VAL N N 125.32 0.02 1 920 86 THR H H 7.68 0.02 1 921 86 THR HA H 4.71 0.02 1 922 86 THR HB H 4.38 0.02 1 923 86 THR HG2 H 0.59 0.02 1 924 86 THR C C 175.80 0.02 1 925 86 THR CA C 62.94 0.02 1 926 86 THR CB C 67.19 0.02 1 927 86 THR CG2 C 17.91 0.02 1 928 86 THR N N 112.44 0.02 1 929 87 ARG H H 8.12 0.02 1 930 87 ARG HA H 5.65 0.02 1 931 87 ARG HB2 H 1.59 0.02 2 932 87 ARG HB3 H 2.21 0.02 2 933 87 ARG HG2 H 1.44 0.02 2 934 87 ARG HG3 H 1.70 0.02 2 935 87 ARG HD2 H 3.06 0.02 2 936 87 ARG HD3 H 2.79 0.02 2 937 87 ARG HE H 5.65 0.02 1 938 87 ARG C C 176.66 0.02 1 939 87 ARG CA C 54.09 0.02 1 940 87 ARG CB C 34.55 0.02 1 941 87 ARG CG C 23.88 0.02 1 942 87 ARG CD C 42.06 0.02 1 943 87 ARG N N 117.11 0.02 1 944 88 VAL H H 9.56 0.02 1 945 88 VAL HA H 4.38 0.02 1 946 88 VAL HB H 2.06 0.02 1 947 88 VAL HG1 H 1.05 0.02 2 948 88 VAL HG2 H 0.83 0.02 2 949 88 VAL C C 173.59 0.02 1 950 88 VAL CA C 61.77 0.02 1 951 88 VAL CB C 34.79 0.02 1 952 88 VAL CG1 C 21.13 0.02 1 953 88 VAL CG2 C 21.13 0.02 1 954 88 VAL N N 122.64 0.02 1 955 89 VAL H H 8.87 0.02 1 956 89 VAL HA H 4.60 0.02 1 957 89 VAL HB H 2.04 0.02 1 958 89 VAL HG1 H 0.99 0.02 2 959 89 VAL HG2 H 0.92 0.02 2 960 89 VAL C C 173.52 0.02 1 961 89 VAL CA C 61.43 0.02 1 963 89 VAL CG1 C 20.41 0.02 1 964 89 VAL CG2 C 21.27 0.02 1 965 89 VAL N N 128.82 0.02 1 966 90 GLY H H 8.49 0.02 1 967 90 GLY HA2 H 4.56 0.02 2 968 90 GLY HA3 H 3.67 0.02 2 970 90 GLY CA C 43.27 0.02 1 971 90 GLY N N 115.52 0.02 1 972 91 ALA H H 7.49 0.02 1 973 91 ALA HA H 3.68 0.02 1 974 91 ALA HB H 1.32 0.02 1 975 91 ALA CA C 55.18 0.02 1 976 91 ALA CB C 17.91 0.02 1 977 91 ALA N N 121.64 0.02 1 978 92 ASN H H 7.43 0.02 1 979 92 ASN HA H 5.21 0.02 1 980 92 ASN HB2 H 2.96 0.02 2 981 92 ASN HB3 H 2.67 0.02 2 982 92 ASN HD21 H 8.21 0.02 2 983 92 ASN HD22 H 6.77 0.02 2 985 92 ASN CA C 50.46 0.02 1 986 92 ASN CB C 38.76 0.02 1 988 92 ASN ND2 N 115.61 0.02 1 989 93 PRO HA H 4.37 0.02 1 990 93 PRO HB2 H 1.96 0.02 1 991 93 PRO HB3 H 1.96 0.02 1 992 93 PRO HG2 H 2.34 0.02 1 993 93 PRO HG3 H 2.34 0.02 1 994 93 PRO HD2 H 3.82 0.02 2 995 93 PRO HD3 H 4.06 0.02 2 996 93 PRO CA C 65.32 0.02 1 997 93 PRO CB C 31.41 0.02 1 998 93 PRO CG C 27.84 0.02 1 999 93 PRO CD C 50.73 0.02 1 1000 94 ALA HA H 4.17 0.02 1 1001 94 ALA HB H 1.52 0.02 1 1002 94 ALA CA C 54.09 0.02 1 1003 94 ALA CB C 17.89 0.02 1 1004 95 ALA H H 7.39 0.02 1 1005 95 ALA HA H 4.14 0.02 1 1006 95 ALA HB H 1.47 0.02 1 1007 95 ALA C C 179.83 0.02 1 1008 95 ALA CA C 54.04 0.02 1 1009 95 ALA CB C 18.94 0.02 1 1010 95 ALA N N 120.59 0.02 1 1011 96 ILE H H 8.00 0.02 1 1012 96 ILE HA H 3.57 0.02 1 1013 96 ILE HB H 2.03 0.02 1 1014 96 ILE HG12 H 0.97 0.02 1 1015 96 ILE HG13 H 0.97 0.02 1 1016 96 ILE HG2 H 1.02 0.02 1 1017 96 ILE HD1 H 0.83 0.02 1 1018 96 ILE C C 180.46 0.02 1 1019 96 ILE CA C 65.92 0.02 1 1020 96 ILE CB C 38.46 0.02 1 1021 96 ILE CG1 C 28.79 0.02 1 1022 96 ILE CG2 C 17.61 0.02 1 1023 96 ILE CD1 C 13.62 0.02 1 1024 96 ILE N N 119.66 0.02 1 1025 97 LYS H H 8.18 0.02 1 1026 97 LYS HA H 3.26 0.02 1 1027 97 LYS HB2 H 1.84 0.02 1 1028 97 LYS HB3 H 1.84 0.02 1 1029 97 LYS HG2 H 1.32 0.02 1 1030 97 LYS HG3 H 1.32 0.02 1 1031 97 LYS HD2 H 1.70 0.02 1 1032 97 LYS HD3 H 1.70 0.02 1 1033 97 LYS HE2 H 3.05 0.02 1 1034 97 LYS HE3 H 3.05 0.02 1 1035 97 LYS C C 175.84 0.02 1 1036 97 LYS CA C 59.52 0.02 1 1037 97 LYS CB C 31.97 0.02 1 1038 97 LYS CG C 24.56 0.02 1 1039 97 LYS CD C 28.93 0.02 1 1040 97 LYS CE C 40.95 0.02 1 1041 97 LYS N N 118.90 0.02 1 1042 98 GLN H H 7.75 0.02 1 1043 98 GLN HA H 3.98 0.02 1 1044 98 GLN HB2 H 2.07 0.02 2 1045 98 GLN HB3 H 1.97 0.02 2 1046 98 GLN HG2 H 2.36 0.02 1 1047 98 GLN HG3 H 2.36 0.02 1 1048 98 GLN HE21 H 6.88 0.02 2 1049 98 GLN HE22 H 7.97 0.02 2 1050 98 GLN C C 178.64 0.02 1 1051 98 GLN CA C 58.35 0.02 1 1052 98 GLN CB C 27.80 0.02 1 1053 98 GLN CG C 33.34 0.02 1 1054 98 GLN N N 116.25 0.02 1 1055 99 ALA H H 7.51 0.02 1 1056 99 ALA HA H 3.65 0.02 1 1057 99 ALA HB H 0.43 0.02 1 1058 99 ALA C C 177.49 0.02 1 1059 99 ALA CA C 54.53 0.02 1 1060 99 ALA CB C 17.45 0.02 1 1061 99 ALA N N 122.72 0.02 1 1062 100 ILE H H 7.77 0.02 1 1063 100 ILE HA H 3.33 0.02 1 1064 100 ILE HB H 1.27 0.02 1 1065 100 ILE HG12 H 2.10 0.02 1 1066 100 ILE HG13 H 2.10 0.02 4 1067 100 ILE HG2 H 0.07 0.02 1 1068 100 ILE HD1 H 0.64 0.02 1 1069 100 ILE C C 175.08 0.02 1 1070 100 ILE CA C 65.04 0.02 1 1071 100 ILE CB C 38.38 0.02 1 1072 100 ILE CG1 C 28.78 0.02 1 1073 100 ILE CG2 C 16.90 0.02 1 1074 100 ILE CD1 C 14.71 0.02 1 1075 100 ILE N N 117.16 0.02 1 1076 101 ALA H H 8.13 0.02 1 1077 101 ALA HA H 3.79 0.02 1 1078 101 ALA HB H 1.42 0.02 1 1079 101 ALA C C 174.44 0.02 1 1080 101 ALA CA C 55.12 0.02 1 1081 101 ALA CB C 18.08 0.02 1 1082 101 ALA N N 118.99 0.02 1 1083 102 SER H H 7.89 0.02 1 1084 102 SER HA H 4.33 0.02 1 1085 102 SER HB2 H 3.81 0.02 2 1086 102 SER HB3 H 3.85 0.02 2 1087 102 SER C C 179.83 0.02 1 1088 102 SER CA C 58.79 0.02 1 1089 102 SER CB C 63.64 0.02 1 1090 102 SER N N 108.56 0.02 1 1091 103 ASN H H 7.33 0.02 1 1092 103 ASN HA H 5.01 0.02 1 1093 103 ASN HB2 H 2.50 0.02 2 1094 103 ASN HB3 H 2.53 0.02 2 1095 103 ASN HD21 H 7.37 0.02 2 1096 103 ASN HD22 H 6.73 0.02 2 1097 103 ASN C C 176.70 0.02 1 1098 103 ASN CA C 52.48 0.02 1 1099 103 ASN CB C 33.96 0.02 1 1100 103 ASN N N 116.88 0.02 1 1101 103 ASN ND2 N 111.24 0.02 1 1102 104 VAL H H 7.46 0.02 1 1103 104 VAL HA H 4.05 0.02 1 1104 104 VAL HB H 2.18 0.02 1 1105 104 VAL HG1 H 0.98 0.02 2 1106 104 VAL HG2 H 1.05 0.02 2 1110 104 VAL CG1 C 21.28 0.02 1 1111 104 VAL CG2 C 21.28 0.02 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1066 stop_ save_