data_5873 #Corrected using PDB structure: 1P6RA # #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 # 25 N HA 5.87 4.97 # 74 E HA 1.93 3.99 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 77 Y C 175.20 168.18 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 0.18 -0.02 0.60 -2.42 0.08 # #bmr5873.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5873.str file): #HA CA CB CO N HN #N/A +0.08 +0.08 +0.60 -2.42 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.18 +/-0.23 +/-0.18 +/-0.51 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.792 0.955 0.994 0.819 0.690 0.543 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.148 0.787 0.977 0.745 2.165 0.307 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chains 1H, 13C, and 15N Chemical Shift Assignments for BlaI-NTD ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 "Van Melckebeke" Helene . . 2 Vreuls Christelle . . 3 Gans Pierre . . 4 Filee Patrice . . 5 Llabres Gabriel . . 6 Joris Bernard . . 7 Simorre Jean-Pierre . . stop_ _BMRB_accession_number 5873 _BMRB_flat_file_name bmr5873.str _Entry_type new _Submission_date 2003-07-18 _Accession_date 2003-07-18 _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' 421 '15N chemical shifts' 76 '13C chemical shifts' 351 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structural Study of BlaI : Implications for the Repression of Genes Involved in Beta-lactam Antibiotic Resistance ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22930671 _PubMed_ID 14568532 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 "Van Melckebeke" Helene . . 2 Vreuls Christelle . . 3 Gans Pierre . . 4 Filee Patrice . . 5 Llabres Gabriel . . 6 Joris Bernard . . 7 Simorre Jean-Pierre . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 333 _Journal_issue ? _Page_first 711 _Page_last 720 _Year 2003 loop_ _Keyword "b-lactamase repressor BlaI" "NMR spectroscopy" "Winged Helix Protein" "protein-DNA interaction" "bacterial resistance to antibiotics" stop_ save_ ################################## # Molecular system description # ################################## save_BlaI-NTD _Saveframe_category molecular_system _Mol_system_name "BlaI N-terminal domain" _Abbreviation_common BlaI-NTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "BlaI-NTD" $BlaI stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "repressor of the b-lactamase gene" "regulatory protein" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1P6R ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_BlaI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "b-lactamase gene repressor" _Name_variant "penicillase repressor" _Abbreviation_common BlaI _Mol_thiol_state 'not present' _Details ; 82 N-terminal amino-acids of the 128 amino -acids full-length repressor BlaI ; ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MKKIPQISDAELEVMKVIWK HSSINTNEVIKELSKTSTWS PKTIQTMLLRLIKKGALNHH KEGRVFVYTPNIDESDYIEV KS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 ILE 5 PRO 6 GLN 7 ILE 8 SER 9 ASP 10 ALA 11 GLU 12 LEU 13 GLU 14 VAL 15 MET 16 LYS 17 VAL 18 ILE 19 TRP 20 LYS 21 HIS 22 SER 23 SER 24 ILE 25 ASN 26 THR 27 ASN 28 GLU 29 VAL 30 ILE 31 LYS 32 GLU 33 LEU 34 SER 35 LYS 36 THR 37 SER 38 THR 39 TRP 40 SER 41 PRO 42 LYS 43 THR 44 ILE 45 GLN 46 THR 47 MET 48 LEU 49 LEU 50 ARG 51 LEU 52 ILE 53 LYS 54 LYS 55 GLY 56 ALA 57 LEU 58 ASN 59 HIS 60 HIS 61 LYS 62 GLU 63 GLY 64 ARG 65 VAL 66 PHE 67 VAL 68 TYR 69 THR 70 PRO 71 ASN 72 ILE 73 ASP 74 GLU 75 SER 76 ASP 77 TYR 78 ILE 79 GLU 80 VAL 81 LYS 82 SER stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1P6R "A Chain A, Solution Structure Of The DnaBinding Domain Of The Repressor Blai" 100.00 82 100 100 10e-41 GenBank AAA22648.1 "penicillinase repressor [Bacilluslicheniformis]" 64.06 128 100 100 10e-41 GenBank AAA22650.1 "repressor protein [Bacilluslicheniformis]" 64.06 128 99 99 4e-40 PIR RGBSBI "regulatory protein blaI - Bacilluslicheniformis" 64.06 128 100 100 10e-41 PIR B28183 "beta-lactamase repressor protein - Bacilluslicheniformis" 64.06 128 99 99 4e-40 SWISS-PROT P06555 "BLAI_BACLI PENICILLINASE REPRESSOR(REGULATORY PROTEIN BLAI) (BETA-LACTAMASE REPRESSORPROTEIN)" 64.06 128 100 100 10e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $BlaI "Bacillus licheniformis" 1402 Eubacteria . Bacillus licheniformis 749/I "Bacteria, Firmicutes, Bacillales, Bacillaceae, Bacillus" 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 _Details $BlaI 'recombinant technology' "E. coli" Escherichia coli BL21(DE3)pLys plasmid pET22 "The full-length protein was cleaved with papain to obtain the BlaI-NTD species." 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 $BlaI 0.5 mM "[U-13C; U-15N]" "phosphate buffer" 75 mM . KCl 300 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 $BlaI 0.75 mM "[U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 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 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCA HNCO HN(CA)CO CBCANH CBCA(CO)NH (H)C(CO)NH-TOCSY H(CCO)NH-TOCSY 1H-15N HSQC H(C)CH-TOCSY 2D-NOESY ; save_ ####################### # Sample conditions # ####################### save_set_condition_1 _Saveframe_category sample_conditions _Details "phosphate buffer 75 mM pH 7.6, 300 mM KCl" loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 0.2 n/a temperature 298 1 K 'ionic strength' 375 . mM 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_shift_set1 _Saveframe_category assigned_chemical_shifts _Details ; The first four residues and the last one (residue 82) have not been assigned ; loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $set_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "BlaI-NTD" 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 5 PRO HA H 4.51 0.02 1 2 5 PRO HB2 H 2.32 0.02 2 3 5 PRO HB3 H 1.76 0.02 2 4 5 PRO HG2 H 1.93 0.02 1 5 5 PRO HG3 H 1.93 0.02 1 6 5 PRO HD2 H 3.97 0.02 2 7 5 PRO HD3 H 3.91 0.02 2 8 5 PRO CA C 62.48 0.1 1 9 5 PRO CB C 31.78 0.2 1 10 5 PRO CG C 26.88 0.2 1 11 5 PRO CD C 50.18 0.2 1 12 6 GLN H H 8.57 0.02 1 13 6 GLN HA H 4.47 0.02 1 14 6 GLN HB2 H 2.05 0.02 2 15 6 GLN HG2 H 2.43 0.02 2 16 6 GLN C C 175.40 0.1 1 17 6 GLN CA C 55.78 0.1 1 18 6 GLN CB C 28.38 0.2 1 19 6 GLN CG C 33.68 0.2 1 20 6 GLN N N 122.68 0.1 1 21 7 ILE H H 8.40 0.02 1 22 7 ILE HA H 4.48 0.02 1 23 7 ILE HB H 1.93 0.02 1 24 7 ILE HG12 H 1.14 0.02 1 25 7 ILE HG13 H 1.14 0.02 1 26 7 ILE HG2 H 0.67 0.02 1 27 7 ILE HD1 H 0.36 0.02 1 28 7 ILE C C 175.50 0.1 1 29 7 ILE CA C 58.68 0.1 1 30 7 ILE CB C 38.78 0.2 1 31 7 ILE CG1 C 25.38 0.2 1 32 7 ILE CG2 C 16.78 0.2 1 33 7 ILE CD1 C 11.58 0.2 1 34 7 ILE N N 124.08 0.1 1 35 8 SER H H 9.00 0.02 1 36 8 SER HA H 4.55 0.02 1 37 8 SER HB2 H 4.36 0.02 2 38 8 SER HB3 H 3.92 0.02 2 39 8 SER C C 174.20 0.1 1 40 8 SER CA C 56.88 0.1 1 41 8 SER CB C 65.38 0.2 1 42 8 SER N N 123.78 0.1 1 43 9 ASP H H 8.75 0.02 1 44 9 ASP HA H 4.40 0.02 1 45 9 ASP HB2 H 2.79 0.02 2 46 9 ASP HB3 H 2.71 0.02 2 47 9 ASP C C 178.90 0.1 1 48 9 ASP CA C 57.58 0.1 1 49 9 ASP CB C 39.28 0.2 1 50 9 ASP N N 120.58 0.1 1 51 10 ALA H H 8.14 0.02 1 52 10 ALA HA H 4.34 0.02 1 53 10 ALA HB H 1.25 0.02 1 54 10 ALA C C 179.40 0.1 1 55 10 ALA CA C 54.78 0.1 1 56 10 ALA CB C 19.08 0.2 1 57 10 ALA N N 122.88 0.1 1 58 11 GLU H H 7.41 0.02 1 59 11 GLU HA H 3.56 0.02 1 60 11 GLU HB2 H 2.36 0.02 2 61 11 GLU HB3 H 1.70 0.02 2 62 11 GLU HG2 H 2.20 0.02 2 63 11 GLU HG3 H 1.92 0.02 2 64 11 GLU C C 179.40 0.1 1 65 11 GLU CA C 58.58 0.1 1 66 11 GLU CB C 30.18 0.2 1 67 11 GLU CG C 37.08 0.2 1 68 11 GLU N N 117.08 0.1 1 69 12 LEU H H 8.60 0.02 1 70 12 LEU HA H 3.71 0.02 1 71 12 LEU HB2 H 2.02 0.02 2 72 12 LEU HB3 H 1.70 0.02 2 73 12 LEU HG H 1.70 0.02 4 74 12 LEU HD1 H 1.06 0.02 2 75 12 LEU HD2 H 1.04 0.02 2 76 12 LEU C C 178.40 0.1 1 77 12 LEU CA C 57.38 0.1 1 78 12 LEU CB C 40.88 0.2 1 79 12 LEU CG C 26.88 0.2 1 80 12 LEU CD1 C 24.78 0.2 2 81 12 LEU CD2 C 23.88 0.2 2 82 12 LEU N N 121.38 0.1 1 83 13 GLU H H 7.43 0.02 1 84 13 GLU HA H 4.00 0.02 1 85 13 GLU HB2 H 2.54 0.02 2 86 13 GLU HB3 H 2.24 0.02 2 87 13 GLU HG2 H 2.54 0.02 2 88 13 GLU C C 179.60 0.1 1 89 13 GLU CA C 58.88 0.1 1 90 13 GLU CB C 28.68 0.2 1 91 13 GLU CG C 35.68 0.2 1 92 13 GLU N N 117.08 0.1 1 93 14 VAL H H 7.01 0.02 1 94 14 VAL HA H 3.49 0.02 1 95 14 VAL HB H 2.08 0.02 1 96 14 VAL HG1 H 0.83 0.02 2 97 14 VAL HG2 H 0.48 0.02 2 98 14 VAL C C 178.00 0.1 1 99 14 VAL CA C 65.78 0.1 1 100 14 VAL CB C 30.68 0.2 1 101 14 VAL CG1 C 22.28 0.2 2 102 14 VAL CG2 C 21.58 0.2 2 103 14 VAL N N 118.08 0.1 1 104 15 MET H H 7.94 0.02 1 105 15 MET HA H 3.69 0.02 1 106 15 MET HB2 H 2.01 0.02 2 107 15 MET HB3 H 1.75 0.02 2 108 15 MET HG2 H 1.39 0.02 2 109 15 MET HG3 H -0.11 0.02 2 110 15 MET C C 177.60 0.1 1 111 15 MET CA C 54.68 0.1 1 112 15 MET CB C 29.68 0.2 1 113 15 MET CG C 26.88 0.2 1 114 15 MET N N 117.28 0.1 1 115 16 LYS H H 8.42 0.02 1 116 16 LYS HA H 4.34 0.02 1 117 16 LYS HB2 H 1.98 0.02 2 118 16 LYS HG2 H 1.78 0.02 2 119 16 LYS HD2 H 1.46 0.02 2 120 16 LYS HE2 H 2.98 0.02 2 121 16 LYS C C 179.90 0.1 1 122 16 LYS CA C 60.58 0.1 1 123 16 LYS CB C 32.48 0.2 1 124 16 LYS CG C 29.68 0.2 1 125 16 LYS CD C 26.08 0.2 1 126 16 LYS CE C 35.88 0.2 1 127 16 LYS N N 117.18 0.1 1 128 17 VAL H H 7.07 0.02 1 129 17 VAL HA H 3.84 0.02 1 130 17 VAL HB H 2.37 0.02 1 131 17 VAL HG1 H 1.17 0.02 2 132 17 VAL HG2 H 0.99 0.02 2 133 17 VAL C C 177.60 0.1 1 134 17 VAL CA C 65.88 0.1 1 135 17 VAL CB C 31.48 0.2 1 136 17 VAL CG1 C 22.28 0.2 1 137 17 VAL CG2 C 22.28 0.2 1 138 17 VAL N N 118.38 0.1 1 139 18 ILE H H 7.32 0.02 1 140 18 ILE HA H 3.58 0.02 1 141 18 ILE HB H 1.59 0.02 1 142 18 ILE HG12 H 1.41 0.02 1 143 18 ILE HG13 H 1.15 0.02 2 144 18 ILE HG2 H 0.63 0.02 1 145 18 ILE HD1 H 0.45 0.02 1 146 18 ILE C C 178.70 0.1 1 147 18 ILE CA C 64.48 0.1 1 148 18 ILE CB C 36.08 0.2 1 149 18 ILE CG1 C 27.88 0.2 1 150 18 ILE CG2 C 16.38 0.2 1 151 18 ILE CD1 C 12.68 0.2 1 152 18 ILE N N 121.28 0.1 1 153 19 TRP H H 9.37 0.02 1 154 19 TRP HA H 4.59 0.02 1 155 19 TRP HB2 H 3.22 0.02 2 156 19 TRP HD1 H 7.37 0.02 1 157 19 TRP HE1 H 10.17 0.02 1 158 19 TRP HE3 H 7.42 0.02 1 159 19 TRP HZ2 H 6.78 0.02 1 160 19 TRP HZ3 H 6.82 0.02 1 161 19 TRP HH2 H 6.54 0.02 1 162 19 TRP C C 178.80 0.1 1 163 19 TRP CA C 60.18 0.1 1 164 19 TRP CB C 27.78 0.2 1 165 19 TRP CD1 C 124.58 0.2 1 166 19 TRP CE3 C 121.68 0.2 1 167 19 TRP CZ2 C 113.08 0.2 1 168 19 TRP CZ3 C 119.88 0.2 1 169 19 TRP CH2 C 123.28 0.2 1 170 19 TRP N N 118.98 0.1 1 171 19 TRP NE1 N 130.60 0.1 1 172 20 LYS H H 7.48 0.02 1 173 20 LYS HA H 4.16 0.02 1 174 20 LYS HB2 H 2.95 0.02 2 175 20 LYS HB3 H 2.00 0.02 2 176 20 LYS HG2 H 1.85 0.02 2 177 20 LYS HG3 H 1.65 0.02 2 178 20 LYS HD2 H 1.38 0.02 2 179 20 LYS HD3 H 1.12 0.02 2 180 20 LYS HE2 H 2.95 0.02 2 181 20 LYS C C 177.40 0.1 1 182 20 LYS CA C 57.98 0.1 1 183 20 LYS CB C 32.28 0.2 1 184 20 LYS CG C 28.88 0.2 1 185 20 LYS CD C 24.38 0.2 1 186 20 LYS CE C 41.88 0.2 1 187 20 LYS N N 117.38 0.1 1 188 21 HIS H H 7.61 0.02 1 189 21 HIS HA H 4.62 0.02 1 190 21 HIS HB2 H 3.33 0.02 2 191 21 HIS HB3 H 2.76 0.02 2 192 21 HIS C C 176.00 0.1 1 193 21 HIS CA C 56.88 0.1 1 194 21 HIS CB C 31.98 0.2 1 195 21 HIS N N 116.38 0.1 1 196 22 SER H H 8.65 0.02 1 197 22 SER HA H 4.07 0.02 1 198 22 SER HB2 H 4.07 0.02 2 199 22 SER HB3 H 4.33 0.02 2 200 22 SER C C 174.80 0.1 1 201 22 SER CA C 63.68 0.1 1 202 22 SER CB C 62.28 0.2 1 203 22 SER N N 116.98 0.1 1 204 23 SER H H 8.17 0.02 1 205 23 SER HA H 5.05 0.02 1 206 23 SER HB2 H 3.80 0.02 2 207 23 SER HB3 H 3.72 0.02 2 208 23 SER C C 173.70 0.1 1 209 23 SER CA C 57.58 0.1 1 210 23 SER CB C 63.38 0.2 1 211 23 SER N N 115.88 0.1 1 212 24 ILE H H 8.26 0.02 1 213 24 ILE HA H 4.73 0.02 1 214 24 ILE HB H 1.80 0.02 1 215 24 ILE HG12 H 1.61 0.02 2 216 24 ILE HG13 H 1.45 0.02 2 217 24 ILE HG2 H 0.84 0.02 1 218 24 ILE HD1 H 0.30 0.02 1 219 24 ILE C C 172.40 0.1 1 220 24 ILE CA C 59.98 0.1 1 221 24 ILE CB C 40.08 0.2 1 222 24 ILE CG1 C 28.18 0.2 1 223 24 ILE CG2 C 15.58 0.2 1 224 24 ILE CD1 C 13.08 0.2 1 225 24 ILE N N 122.88 0.1 1 226 25 ASN H H 8.76 0.02 1 227 25 ASN HA H 5.91 0.02 1 228 25 ASN HB2 H 3.28 0.02 2 229 25 ASN HB3 H 2.75 0.02 2 230 25 ASN C C 176.90 0.1 1 231 25 ASN CA C 51.28 0.1 1 232 25 ASN CB C 39.98 0.2 1 233 25 ASN N N 125.48 0.1 1 234 26 THR H H 8.38 0.02 1 235 26 THR HA H 3.76 0.02 1 236 26 THR HB H 4.07 0.02 1 237 26 THR HG2 H 1.31 0.02 1 238 26 THR C C 175.40 0.1 1 239 26 THR CA C 67.48 0.1 1 240 26 THR CB C 70.08 0.2 1 241 26 THR CG2 C 21.78 0.2 1 242 26 THR N N 112.18 0.1 1 243 27 ASN H H 7.92 0.02 1 244 27 ASN HA H 4.39 0.02 1 245 27 ASN HB2 H 2.93 0.02 2 246 27 ASN HB3 H 2.83 0.02 2 247 27 ASN C C 178.40 0.1 1 248 27 ASN CA C 56.08 0.1 1 249 27 ASN CB C 37.48 0.2 1 250 27 ASN N N 117.38 0.1 1 251 28 GLU H H 8.26 0.02 1 252 28 GLU HA H 4.08 0.02 1 253 28 GLU HB2 H 2.28 0.02 2 254 28 GLU HB3 H 1.96 0.02 2 255 28 GLU HG2 H 2.47 0.02 2 256 28 GLU HG3 H 2.28 0.02 2 257 28 GLU C C 179.20 0.1 1 258 28 GLU CA C 58.58 0.1 1 259 28 GLU CB C 28.88 0.2 1 260 28 GLU CG C 36.08 0.2 1 261 28 GLU N N 121.78 0.1 1 262 29 VAL H H 8.27 0.02 1 263 29 VAL HA H 3.42 0.02 1 264 29 VAL HB H 2.20 0.02 1 265 29 VAL HG1 H 0.88 0.02 2 266 29 VAL HG2 H 0.80 0.02 2 267 29 VAL C C 177.70 0.1 1 268 29 VAL CA C 66.88 0.1 1 269 29 VAL CB C 30.98 0.2 1 270 29 VAL CG1 C 23.18 0.2 2 271 29 VAL CG2 C 21.68 0.2 2 272 29 VAL N N 120.98 0.1 1 273 30 ILE H H 7.84 0.02 1 274 30 ILE HA H 3.60 0.02 1 275 30 ILE HB H 1.96 0.02 1 276 30 ILE HG12 H 1.96 0.02 2 277 30 ILE HG13 H 0.94 0.02 2 278 30 ILE HG2 H 0.95 0.02 1 279 30 ILE HD1 H 0.97 0.02 1 280 30 ILE C C 178.90 0.1 1 281 30 ILE CA C 65.58 0.1 1 282 30 ILE CB C 37.68 0.2 1 283 30 ILE CG1 C 29.98 0.2 1 284 30 ILE CG2 C 16.78 0.2 1 285 30 ILE CD1 C 14.08 0.2 1 286 30 ILE N N 118.88 0.1 1 287 31 LYS H H 8.11 0.02 1 288 31 LYS HA H 3.99 0.02 1 289 31 LYS HB2 H 1.42 0.02 2 290 31 LYS HG2 H 1.73 0.02 2 291 31 LYS HD2 H 1.96 0.02 2 292 31 LYS HD3 H 1.57 0.02 2 293 31 LYS HE2 H 3.00 0.02 2 294 31 LYS C C 179.80 0.1 1 295 31 LYS CA C 59.58 0.1 1 296 31 LYS CB C 31.98 0.2 1 297 31 LYS CG C 28.88 0.2 1 298 31 LYS CD C 24.38 0.2 1 299 31 LYS N N 121.68 0.1 1 300 32 GLU H H 8.18 0.02 1 301 32 GLU HA H 4.19 0.02 1 302 32 GLU HB2 H 2.12 0.02 2 303 32 GLU HG2 H 2.44 0.02 2 304 32 GLU HG3 H 2.12 0.02 2 305 32 GLU C C 180.10 0.1 1 306 32 GLU CA C 58.88 0.1 1 307 32 GLU CB C 29.48 0.2 1 308 32 GLU CG C 35.58 0.2 1 309 32 GLU N N 118.88 0.1 1 310 33 LEU H H 8.31 0.02 1 311 33 LEU HA H 4.35 0.02 1 312 33 LEU HB2 H 1.84 0.02 2 313 33 LEU HB3 H 1.47 0.02 2 314 33 LEU HG H 0.87 0.02 1 315 33 LEU HD1 H 0.87 0.02 2 316 33 LEU C C 179.70 0.1 1 317 33 LEU CA C 56.38 0.1 1 318 33 LEU CB C 41.58 0.2 1 319 33 LEU CG C 27.18 0.2 1 320 33 LEU CD1 C 23.28 0.2 2 321 33 LEU N N 118.98 0.1 1 322 34 SER H H 8.15 0.02 1 323 34 SER HA H 4.50 0.02 1 324 34 SER HB2 H 4.07 0.02 2 325 34 SER C C 174.80 0.1 1 326 34 SER CA C 60.88 0.1 1 327 34 SER CB C 62.58 0.2 1 328 34 SER N N 116.78 0.1 1 329 35 LYS H H 7.23 0.02 1 330 35 LYS HA H 4.27 0.02 1 331 35 LYS HB2 H 2.00 0.02 2 332 35 LYS HG2 H 1.49 0.02 2 333 35 LYS HG3 H 1.78 0.02 2 334 35 LYS HD2 H 1.73 0.02 2 335 35 LYS C C 178.40 0.1 1 336 35 LYS CA C 57.98 0.1 1 337 35 LYS CB C 32.98 0.2 1 338 35 LYS CG C 29.08 0.2 1 339 35 LYS CD C 25.08 0.2 1 340 35 LYS CE C 41.58 0.2 1 341 35 LYS N N 118.48 0.1 1 342 36 THR H H 7.24 0.02 1 343 36 THR HA H 4.49 0.02 1 344 36 THR HB H 4.38 0.02 1 345 36 THR HG2 H 1.14 0.02 1 346 36 THR C C 173.90 0.1 1 347 36 THR CA C 60.98 0.1 1 348 36 THR CB C 69.58 0.2 1 349 36 THR CG2 C 21.28 0.2 1 350 36 THR N N 105.78 0.1 1 351 37 SER H H 7.87 0.02 1 352 37 SER HA H 4.58 0.02 1 353 37 SER HB2 H 3.29 0.02 2 354 37 SER HB3 H 3.09 0.02 2 356 37 SER CA C 57.38 0.1 1 357 37 SER CB C 65.68 0.2 1 359 38 THR H H 7.89 0.02 1 360 38 THR HA H 4.40 0.02 1 361 38 THR HB H 4.40 0.02 4 362 38 THR HG2 H 1.04 0.02 1 363 38 THR C C 175.10 0.1 1 364 38 THR CA C 60.58 0.1 1 365 38 THR CB C 67.98 0.2 1 366 38 THR CG2 C 20.88 0.2 1 367 38 THR N N 111.08 0.1 1 368 39 TRP H H 7.42 0.02 1 369 39 TRP HA H 4.87 0.02 1 370 39 TRP HB2 H 2.99 0.02 2 371 39 TRP HB3 H 1.93 0.02 2 372 39 TRP HD1 H 7.27 0.02 1 373 39 TRP HE1 H 10.23 0.02 1 374 39 TRP HE3 H 7.32 0.02 1 375 39 TRP HZ2 H 7.45 0.02 1 376 39 TRP HZ3 H 6.89 0.02 1 377 39 TRP HH2 H 7.32 0.02 1 378 39 TRP C C 176.30 0.1 1 379 39 TRP CA C 55.88 0.1 1 380 39 TRP CB C 29.68 0.2 1 381 39 TRP CD1 C 125.58 0.2 1 382 39 TRP CE3 C 120.68 0.2 1 383 39 TRP CZ2 C 114.08 0.2 1 384 39 TRP CZ3 C 119.88 0.2 1 385 39 TRP CH2 C 124.18 0.2 1 386 39 TRP N N 122.68 0.1 1 387 39 TRP NE1 N 131.70 0.1 1 388 40 SER H H 8.77 0.02 1 389 40 SER C C 173.50 0.1 1 390 40 SER CA C 55.78 0.1 1 391 40 SER CB C 62.48 0.2 1 392 40 SER N N 118.98 0.1 1 393 41 PRO HA H 4.08 0.02 1 394 41 PRO HB2 H 2.39 0.02 2 395 41 PRO HG2 H 2.01 0.02 2 396 41 PRO HD2 H 4.02 0.02 2 397 41 PRO CA C 65.98 0.1 1 398 41 PRO CB C 31.78 0.2 1 399 41 PRO CG C 27.78 0.2 1 400 41 PRO CD C 49.68 0.2 1 401 42 LYS H H 7.99 0.02 1 402 42 LYS HA H 4.06 0.02 1 403 42 LYS HB2 H 2.01 0.02 2 404 42 LYS HB3 H 1.78 0.02 4 405 42 LYS HD2 H 1.54 0.02 4 406 42 LYS HD3 H 1.87 0.02 4 407 42 LYS HG2 H 1.62 0.02 4 408 42 LYS HG3 H 1.42 0.02 4 409 42 LYS HE2 H 3.00 0.02 2 410 42 LYS C C 179.40 0.1 1 411 42 LYS CA C 58.98 0.1 1 412 42 LYS CB C 31.78 0.2 1 413 42 LYS CG C 28.68 0.2 1 414 42 LYS CD C 24.58 0.2 1 415 42 LYS CE C 40.78 0.2 1 416 42 LYS N N 116.88 0.1 1 417 43 THR H H 7.87 0.02 1 418 43 THR HA H 3.74 0.02 1 419 43 THR HB H 4.38 0.02 1 420 43 THR HG2 H 0.91 0.02 1 421 43 THR C C 176.50 0.1 1 422 43 THR CA C 66.28 0.1 1 423 43 THR CB C 67.98 0.2 1 424 43 THR CG2 C 21.68 0.2 1 425 43 THR N N 120.18 0.1 1 426 44 ILE H H 8.13 0.02 1 427 44 ILE HA H 3.25 0.02 1 428 44 ILE HB H 1.82 0.02 1 429 44 ILE HG12 H 1.88 0.02 2 430 44 ILE HG13 H 0.80 0.02 2 431 44 ILE HG2 H 0.68 0.02 1 432 44 ILE HD1 H 0.80 0.02 1 433 44 ILE C C 177.30 0.1 1 434 44 ILE CA C 65.88 0.1 1 435 44 ILE CB C 37.38 0.2 1 436 44 ILE CG1 C 29.68 0.2 1 437 44 ILE CG2 C 17.58 0.2 1 438 44 ILE CD1 C 12.88 0.2 1 439 44 ILE N N 122.48 0.1 1 440 45 GLN H H 8.42 0.02 1 441 45 GLN HA H 3.89 0.02 1 442 45 GLN HB2 H 2.22 0.02 2 443 45 GLN HB3 H 2.18 0.02 2 444 45 GLN HG2 H 2.43 0.02 2 445 45 GLN HG3 H 2.20 0.02 2 446 45 GLN C C 178.70 0.1 1 447 45 GLN CA C 59.48 0.1 1 448 45 GLN CB C 28.08 0.2 1 449 45 GLN CG C 34.28 0.2 1 450 45 GLN N N 118.48 0.1 1 451 46 THR H H 8.07 0.02 1 452 46 THR HA H 3.84 0.02 1 453 46 THR HB H 4.31 0.02 1 454 46 THR HG2 H 1.18 0.02 1 455 46 THR C C 176.50 0.1 1 456 46 THR CA C 66.58 0.1 1 457 46 THR CB C 67.98 0.2 1 458 46 THR CG2 C 21.08 0.2 1 459 46 THR N N 117.08 0.1 1 460 47 MET H H 7.90 0.02 1 461 47 MET HA H 3.88 0.02 1 462 47 MET HB2 H 2.21 0.02 2 463 47 MET HB3 H 1.57 0.02 2 464 47 MET HG2 H 2.48 0.02 2 465 47 MET HG3 H 2.20 0.02 2 466 47 MET C C 178.30 0.1 1 467 47 MET CA C 59.58 0.1 1 468 47 MET CB C 33.28 0.2 1 469 47 MET CG C 31.68 0.2 1 470 47 MET N N 121.68 0.1 1 471 48 LEU H H 8.08 0.02 1 472 48 LEU HA H 3.53 0.02 1 473 48 LEU HB2 H 1.81 0.02 2 474 48 LEU HB3 H 0.88 0.02 2 475 48 LEU HG H 1.39 0.02 1 476 48 LEU HD1 H 0.58 0.02 2 477 48 LEU HD2 H -0.09 0.02 2 478 48 LEU C C 178.20 0.1 1 479 48 LEU CA C 58.18 0.1 1 480 48 LEU CB C 40.48 0.2 1 481 48 LEU CG C 26.28 0.2 1 482 48 LEU CD1 C 24.98 0.2 2 483 48 LEU CD2 C 22.08 0.2 2 484 48 LEU N N 119.58 0.1 1 485 49 LEU H H 7.49 0.02 1 486 49 LEU HA H 3.93 0.02 1 487 49 LEU HB2 H 1.78 0.02 2 488 49 LEU HB3 H 1.57 0.02 2 489 49 LEU HG H 1.67 0.02 1 490 49 LEU HD1 H 0.87 0.02 2 491 49 LEU HD2 H 0.83 0.02 2 492 49 LEU C C 180.10 0.1 1 493 49 LEU CA C 57.58 0.1 1 494 49 LEU CB C 40.78 0.2 1 495 49 LEU CG C 26.58 0.2 1 496 49 LEU CD1 C 24.28 0.2 2 497 49 LEU CD2 C 22.98 0.2 2 498 49 LEU N N 117.38 0.1 1 499 50 ARG H H 7.95 0.02 1 500 50 ARG HA H 3.96 0.02 1 501 50 ARG HB2 H 1.96 0.02 2 502 50 ARG HB3 H 1.84 0.02 2 503 50 ARG HG2 H 1.81 0.02 2 504 50 ARG HG3 H 1.61 0.02 2 505 50 ARG HD2 H 3.16 0.02 2 506 50 ARG C C 179.20 0.1 1 507 50 ARG CA C 59.08 0.1 1 508 50 ARG CB C 29.48 0.2 1 509 50 ARG CG C 27.38 0.2 1 510 50 ARG CD C 43.28 0.2 1 511 50 ARG N N 120.78 0.1 1 512 51 LEU H H 8.14 0.02 1 513 51 LEU HA H 3.88 0.02 1 514 51 LEU HB2 H 2.05 0.02 2 515 51 LEU HB3 H 1.07 0.02 2 516 51 LEU HG H 1.65 0.02 1 517 51 LEU HD1 H 0.56 0.02 2 518 51 LEU HD2 H 0.64 0.02 2 519 51 LEU C C 179.90 0.1 1 520 51 LEU CA C 57.58 0.1 1 522 51 LEU CG C 27.38 0.2 1 523 51 LEU CD1 C 24.08 0.2 2 524 51 LEU CD2 C 22.58 0.2 2 525 51 LEU N N 120.38 0.1 1 526 52 ILE H H 8.03 0.02 1 527 52 ILE HA H 4.08 0.02 1 528 52 ILE HB H 2.00 0.02 1 529 52 ILE HG12 H 1.66 0.02 2 530 52 ILE HG13 H 0.79 0.02 2 531 52 ILE HG2 H 0.87 0.02 1 532 52 ILE HD1 H 0.40 0.02 1 533 52 ILE C C 180.30 0.1 1 534 52 ILE CA C 64.28 0.1 1 535 52 ILE CB C 37.68 0.2 1 536 52 ILE CG1 C 28.08 0.2 1 537 52 ILE CG2 C 16.38 0.2 1 538 52 ILE CD1 C 12.88 0.2 1 539 52 ILE N N 122.38 0.1 1 540 53 LYS H H 7.96 0.02 1 541 53 LYS HA H 4.04 0.02 1 542 53 LYS HB2 H 1.99 0.02 2 543 53 LYS HG2 H 1.58 0.02 2 544 53 LYS HG3 H 1.46 0.02 2 545 53 LYS HD2 H 1.75 0.02 4 546 53 LYS HE2 H 2.99 0.02 2 547 53 LYS C C 178.90 0.1 1 548 53 LYS CA C 59.08 0.1 1 549 53 LYS CB C 31.48 0.2 1 550 53 LYS CG C 28.68 0.2 1 551 53 LYS CD C 24.68 0.2 1 552 53 LYS CE C 41.68 0.2 1 553 53 LYS N N 122.88 0.1 1 554 54 LYS H H 7.95 0.02 1 555 54 LYS HA H 4.34 0.02 1 556 54 LYS HB2 H 1.88 0.02 2 557 54 LYS HG2 H 1.66 0.02 2 558 54 LYS HG3 H 1.70 0.02 2 559 54 LYS HD2 H 1.70 0.02 2 560 54 LYS HD3 H 1.61 0.02 2 561 54 LYS HE2 H 2.95 0.02 2 562 54 LYS C C 176.60 0.1 1 563 54 LYS CA C 56.88 0.1 1 564 54 LYS CB C 33.28 0.2 1 565 54 LYS CD C 30.18 0.2 1 566 54 LYS CG C 25.38 0.2 1 567 54 LYS N N 114.88 0.1 1 568 55 GLY H H 7.83 0.02 1 569 55 GLY HA2 H 4.23 0.02 2 570 55 GLY HA3 H 3.92 0.02 2 571 55 GLY C C 174.80 0.1 1 572 55 GLY CA C 45.08 0.1 1 573 55 GLY N N 106.58 0.1 1 574 56 ALA H H 8.07 0.02 1 575 56 ALA HA H 4.27 0.02 1 576 56 ALA HB H 1.31 0.02 1 577 56 ALA C C 176.70 0.1 1 578 56 ALA CA C 53.18 0.1 1 579 56 ALA CB C 20.08 0.2 1 580 56 ALA N N 120.68 0.1 1 581 57 LEU H H 6.80 0.02 1 582 57 LEU HA H 4.93 0.02 1 583 57 LEU HB2 H 1.52 0.02 2 584 57 LEU HB3 H 1.27 0.02 2 585 57 LEU HG H 0.79 0.02 1 586 57 LEU HD1 H 0.60 0.02 2 587 57 LEU HD2 H 0.79 0.02 2 588 57 LEU C C 175.40 0.1 1 589 57 LEU CA C 52.18 0.1 1 590 57 LEU CB C 46.78 0.2 1 591 57 LEU CG C 26.48 0.2 1 592 57 LEU CD1 C 26.48 0.2 2 593 57 LEU CD2 C 25.58 0.2 2 594 57 LEU N N 114.58 0.1 1 595 58 ASN H H 8.92 0.02 1 596 58 ASN HA H 5.12 0.02 1 597 58 ASN HB2 H 2.75 0.02 2 598 58 ASN C C 174.30 0.1 1 599 58 ASN CA C 51.58 0.1 1 600 58 ASN CB C 40.28 0.2 1 601 58 ASN N N 119.48 0.1 1 602 59 HIS H H 8.46 0.02 1 603 59 HIS HA H 5.80 0.02 1 604 59 HIS HB2 H 2.79 0.02 2 605 59 HIS HB3 H 2.51 0.02 2 606 59 HIS HD2 H 6.16 0.02 1 607 59 HIS HE1 H 7.45 0.02 1 609 59 HIS CA C 53.88 0.1 1 611 59 HIS CD2 C 121.38 0.2 1 612 59 HIS CE1 C 138.18 0.2 1 613 59 HIS N N 117.88 0.1 1 614 60 HIS H H 8.34 0.02 1 615 60 HIS HA H 4.71 0.02 1 616 60 HIS HB2 H 3.09 0.02 2 617 60 HIS C C 172.70 0.1 1 618 60 HIS CA C 54.78 0.1 1 619 60 HIS CB C 31.48 0.2 1 620 60 HIS N N 117.38 0.1 1 621 61 LYS H H 8.60 0.02 1 622 61 LYS HA H 4.23 0.02 1 623 61 LYS HB2 H 1.57 0.02 2 624 61 LYS HB3 H 1.31 0.02 2 625 61 LYS HD2 H 1.35 0.02 2 626 61 LYS HG2 H 0.88 0.02 2 627 61 LYS HG3 H 0.80 0.02 2 628 61 LYS HE2 H 2.70 0.02 2 629 61 LYS HE3 H 2.60 0.02 2 630 61 LYS C C 176.10 0.1 1 631 61 LYS CA C 55.88 0.1 1 632 61 LYS CB C 32.78 0.2 1 633 61 LYS CD C 28.68 0.2 1 634 61 LYS CG C 24.38 0.2 1 635 61 LYS N N 123.58 0.1 1 636 62 GLU H H 8.51 0.02 1 637 62 GLU HA H 4.44 0.02 1 638 62 GLU HB2 H 1.88 0.02 2 639 62 GLU HB3 H 1.69 0.02 2 640 62 GLU HG2 H 2.18 0.02 2 641 62 GLU HG3 H 2.12 0.02 2 642 62 GLU C C 176.00 0.1 1 643 62 GLU CA C 54.98 0.1 1 644 62 GLU CB C 30.48 0.2 1 645 62 GLU CG C 35.88 0.2 1 646 62 GLU N N 127.78 0.1 1 647 63 GLY H H 8.72 0.02 1 648 63 GLY HA2 H 4.00 0.02 2 649 63 GLY HA3 H 3.58 0.02 2 650 63 GLY CA C 46.58 0.1 1 651 63 GLY N N 116.08 0.1 1 652 64 ARG H H 8.79 0.02 1 653 64 ARG HA H 4.26 0.02 1 654 64 ARG HB2 H 2.04 0.02 2 655 64 ARG HB3 H 1.65 0.02 2 656 64 ARG HG2 H 1.74 0.02 2 657 64 ARG HG3 H 1.65 0.02 2 658 64 ARG HD2 H 3.19 0.02 2 659 64 ARG C C 176.10 0.1 1 660 64 ARG CA C 55.78 0.1 1 661 64 ARG CB C 30.48 0.2 1 662 64 ARG CG C 27.08 0.2 1 663 64 ARG CD C 42.98 0.2 1 664 64 ARG N N 124.98 0.1 1 665 65 VAL H H 7.49 0.02 1 666 65 VAL HA H 4.54 0.02 1 667 65 VAL HB H 2.23 0.02 1 668 65 VAL HG1 H 0.99 0.02 2 669 65 VAL HG2 H 0.95 0.02 2 670 65 VAL C C 173.90 0.1 1 671 65 VAL CA C 59.58 0.1 1 672 65 VAL CB C 34.58 0.2 1 673 65 VAL CG1 C 21.18 0.2 2 674 65 VAL CG2 C 19.28 0.2 2 675 65 VAL N N 115.58 0.1 1 676 66 PHE H H 8.07 0.02 1 677 66 PHE HA H 4.76 0.02 1 678 66 PHE HB2 H 2.78 0.02 2 679 66 PHE HB3 H 2.27 0.02 2 680 66 PHE HD1 H 6.91 0.02 1 681 66 PHE HD2 H 6.91 0.02 1 682 66 PHE HE1 H 7.20 0.02 1 683 66 PHE HE2 H 7.20 0.02 1 685 66 PHE CA C 56.88 0.1 1 686 66 PHE CB C 40.08 0.2 1 687 66 PHE CD1 C 130.78 0.2 1 688 66 PHE CD2 C 130.78 0.2 1 689 66 PHE CE1 C 130.88 0.2 1 690 66 PHE CE2 C 130.88 0.2 1 691 66 PHE CZ C 129.28 0.2 1 693 67 VAL H H 8.46 0.02 1 694 67 VAL HA H 4.08 0.02 1 695 67 VAL HB H 1.11 0.02 2 696 67 VAL HG1 H 0.72 0.02 2 697 67 VAL HG2 H 0.67 0.02 2 698 67 VAL C C 174.80 0.1 1 699 67 VAL CA C 60.48 0.1 1 700 67 VAL CB C 33.28 0.2 1 701 67 VAL CG1 C 21.68 0.2 1 702 67 VAL CG2 C 20.38 0.2 1 703 67 VAL N N 118.68 0.1 1 704 68 TYR H H 8.74 0.02 1 705 68 TYR HA H 5.44 0.02 1 706 68 TYR HB2 H 2.90 0.02 2 707 68 TYR HB3 H 2.74 0.02 2 708 68 TYR HD1 H 6.99 0.02 3 709 68 TYR HE1 H 6.57 0.02 3 710 68 TYR C C 175.60 0.1 1 711 68 TYR CA C 56.48 0.1 1 712 68 TYR CB C 41.08 0.2 1 713 68 TYR CD1 C 132.58 0.2 1 714 68 TYR CD2 C 132.58 0.2 1 715 68 TYR CE1 C 117.58 0.2 1 716 68 TYR CE2 C 117.58 0.2 1 717 68 TYR N N 123.88 0.1 1 718 69 THR H H 8.35 0.02 1 719 69 THR HA H 5.04 0.02 1 720 69 THR HB H 4.39 0.02 1 721 69 THR HG2 H 1.18 0.02 1 722 69 THR C C 172.30 0.1 1 723 69 THR CA C 57.38 0.1 1 724 69 THR CB C 70.08 0.2 1 725 69 THR CG2 C 21.08 0.2 1 726 69 THR N N 110.38 0.1 1 727 70 PRO HA H 4.65 0.02 1 728 70 PRO HB2 H 2.56 0.02 2 729 70 PRO HB3 H 2.12 0.02 2 730 70 PRO HG2 H 2.71 0.02 2 731 70 PRO HG3 H 2.10 0.02 2 732 70 PRO HD2 H 4.05 0.02 2 733 70 PRO HD3 H 3.93 0.02 2 734 70 PRO CA C 62.98 0.1 1 735 70 PRO CB C 32.18 0.2 1 736 70 PRO CG C 27.38 0.2 1 737 70 PRO CD C 50.18 0.2 1 738 71 ASN H H 8.57 0.02 1 739 71 ASN HA H 5.13 0.02 1 740 71 ASN HB2 H 2.79 0.02 2 741 71 ASN HB3 H 2.15 0.02 2 742 71 ASN C C 173.80 0.1 1 743 71 ASN CA C 51.78 0.1 1 744 71 ASN CB C 39.98 0.2 1 745 71 ASN N N 119.88 0.1 1 746 72 ILE H H 7.17 0.02 1 747 72 ILE HA H 4.74 0.02 1 748 72 ILE HB H 2.40 0.02 1 749 72 ILE HG12 H 1.68 0.02 2 750 72 ILE HG13 H 1.58 0.02 2 751 72 ILE HG2 H 1.20 0.02 1 752 72 ILE HD1 H 0.81 0.02 1 753 72 ILE C C 175.10 0.1 1 754 72 ILE CA C 58.78 0.1 1 755 72 ILE CB C 41.38 0.2 1 756 72 ILE CG1 C 24.88 0.2 1 757 72 ILE CG2 C 18.88 0.2 1 758 72 ILE CD1 C 12.88 0.2 1 759 72 ILE N N 111.18 0.1 1 760 73 ASP H H 9.53 0.02 1 761 73 ASP HA H 4.79 0.02 1 762 73 ASP HB2 H 2.71 0.02 2 763 73 ASP HB3 H 2.56 0.02 2 764 73 ASP C C 176.00 0.1 1 765 73 ASP CA C 53.58 0.1 1 766 73 ASP CB C 42.58 0.2 1 767 73 ASP N N 126.38 0.1 1 768 74 GLU H H 8.08 0.02 1 769 74 GLU HA H 1.97 0.02 1 770 74 GLU HG2 H 1.58 0.02 2 771 74 GLU HG3 H 1.34 0.02 2 772 74 GLU HB2 H 1.07 0.02 2 773 74 GLU HB3 H 0.52 0.02 2 774 74 GLU C C 178.20 0.1 1 775 74 GLU CA C 58.58 0.1 1 776 74 GLU CB C 29.18 0.2 1 777 74 GLU CG C 35.28 0.2 1 778 74 GLU N N 126.68 0.1 1 779 75 SER H H 8.12 0.02 1 780 75 SER HA H 4.08 0.02 1 781 75 SER HB2 H 3.87 0.02 2 782 75 SER HB3 H 3.76 0.02 2 783 75 SER C C 175.50 0.1 1 784 75 SER CA C 60.08 0.1 1 785 75 SER CB C 62.28 0.2 1 786 75 SER N N 111.78 0.1 1 787 76 ASP H H 7.51 0.02 1 788 76 ASP HA H 4.55 0.02 1 789 76 ASP HB2 H 2.82 0.02 2 790 76 ASP HB3 H 2.39 0.02 2 791 76 ASP C C 175.80 0.1 1 792 76 ASP CA C 55.48 0.1 1 793 76 ASP CB C 40.98 0.2 1 794 76 ASP N N 119.88 0.1 1 795 77 TYR H H 7.61 0.02 1 796 77 TYR HA H 4.40 0.02 1 797 77 TYR HB2 H 3.23 0.02 2 798 77 TYR HB3 H 2.71 0.02 2 799 77 TYR HD1 H 7.33 0.02 3 800 77 TYR HE1 H 6.99 0.02 3 801 77 TYR C C 175.20 0.1 1 802 77 TYR CA C 59.38 0.1 1 803 77 TYR CB C 41.08 0.2 1 804 77 TYR CD1 C 132.98 0.2 1 805 77 TYR CD2 C 132.98 0.2 1 806 77 TYR CE1 C 118.28 0.2 1 807 77 TYR CE2 C 118.28 0.2 1 808 77 TYR N N 117.18 0.1 1 809 78 ILE H H 7.67 0.02 1 810 78 ILE HA H 4.26 0.02 1 811 78 ILE HB H 1.78 0.02 1 812 78 ILE HG12 H 1.42 0.02 2 813 78 ILE HG13 H 1.18 0.02 2 814 78 ILE HG2 H 0.87 0.02 1 815 78 ILE HD1 H 0.87 0.02 1 819 78 ILE CG1 C 26.48 0.2 1 820 78 ILE CG2 C 17.28 0.2 1 821 78 ILE CD1 C 12.68 0.2 1 823 79 GLU H H 8.25 0.02 1 824 79 GLU HA H 4.27 0.02 1 825 79 GLU HB2 H 1.98 0.02 2 826 79 GLU HB3 H 1.93 0.02 2 827 79 GLU HG2 H 2.23 0.02 2 828 79 GLU HG3 H 2.12 0.02 2 832 79 GLU CG C 35.98 0.2 1 834 80 VAL H H 8.12 0.02 1 835 80 VAL HA H 4.07 0.02 1 836 80 VAL HB H 2.01 0.02 1 837 80 VAL HG1 H 0.88 0.02 2 841 80 VAL CG1 C 20.78 0.2 1 842 80 VAL CG2 C 20.78 0.2 1 844 81 LYS H H 7.87 0.02 1 stop_ save_