data_4350 #Corrected using PDB structure: 1AKEA # #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 # 7 G HA 3.98 4.73 # 8 A HA 4.85 2.58 # 16 Q HA 5.13 4.14 # 72 I HA 4.58 3.53 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #196 V N 131.05 120.01 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 N/A N/A N/A -0.45 0.02 # #bmr4350.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4350.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.45 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 N/A N/A N/A +/-0.22 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.806 N/A N/A N/A 0.877 0.617 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.124 N/A N/A N/A 1.509 0.342 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,15N Resonance Assignment of Escherichia coli Adenylate Kinase with Its Bi-Substrate Analog AP5A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burlacu-Miron Simona . . 2 Gilles Anne-Marie . . 3 Popescu Aurel . . 4 Barzu Octavian . . 5 Craescu Constantin T. . stop_ _BMRB_accession_number 4350 _BMRB_flat_file_name bmr4350.str _Entry_type new _Submission_date 1999-05-31 _Accession_date 1999-06-01 _Entry_origination author _NMR_STAR_version 2.1 _Experimental_method NMR _Details ; We report the proton and nitrogen-15 resonance assignments for the E.coli adenylate kinase with its bisubstrate analog AP5A ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 551 '15N chemical shifts' 189 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Burlacu-Miron, S., Gilles, A.-M., Popescu, A, Barzu, O. and Craescu, C. T. "Multinuclear Magnetic Resonance Studies of Escherichia coli Adenylate Kinase in Free and Bound Forms: Resonance Assignment, Secondary Structure and Ligand Binding", in press. ; _Citation_title ; NMR Studies on Escherichia coli Adenylate Kinase, Free and in Complex with AP5A ; _Citation_status 'in press' _Citation_type journal _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burlacu-Miron Simona . . 2 Gilles Anne-Marie . . 3 Popescu Aurel . . 4 Barzu Octavian . . 5 Craescu Constantin T. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European Journal of Biochemistry' _Journal_volume 264 _Journal_issue na _Page_first 765 _Page_last 774 _Year 1999 loop_ _Keyword 'NMR, nuclear magnetic resonance' 'protein' 'resonance assignment' 'Adenylate Kinase, NMPkinase' 'AKe' 'AP5A' stop_ save_ ################################## # Molecular system description # ################################## save_system_AK _Saveframe_category molecular_system _Mol_system_name 'Adenylate kinase from E. coli' _Abbreviation_common AK loop_ _Mol_system_component_name _Mol_label 'Adenylate kinase from E. coli' $AK stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1AKE "A Chain A, Adenylate Kinase (E.C.2.7.4.3) Complex With The Inhibitor Ap5a" . PDB 1ANK "A Chain A, Adenylate Kinase (Adk) (E.C.2.7.4.3)" . PDB 4AKE "A Chain A, Adenylate Kinase" . PDB 2ECK "A Chain A, Structure Of Phosphotransferase" . PDB 1E4V "A Chain A, Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . PDB 1E4Y "A Chain A, Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . stop_ save_ ######################## # Monomeric polymers # ######################## save_AK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Adenylate kinase from E. coli' _Abbreviation_common AK ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 ILE 4 4 ILE 5 5 LEU 6 6 LEU 7 7 GLY 8 8 ALA 9 9 PRO 10 10 GLY 11 11 ALA 12 12 GLY 13 13 LYS 14 14 GLY 15 15 THR 16 16 GLN 17 17 ALA 18 18 GLN 19 19 PHE 20 20 ILE 21 21 MET 22 22 GLU 23 23 LYS 24 24 TYR 25 25 GLY 26 26 ILE 27 27 PRO 28 28 GLN 29 29 ILE 30 30 SER 31 31 THR 32 32 GLY 33 33 ASP 34 34 MET 35 35 LEU 36 36 ARG 37 37 ALA 38 38 ALA 39 39 VAL 40 40 LYS 41 41 SER 42 42 GLY 43 43 SER 44 44 GLU 45 45 LEU 46 46 GLY 47 47 LYS 48 48 GLN 49 49 ALA 50 50 LYS 51 51 ASP 52 52 ILE 53 53 MET 54 54 ASP 55 55 ALA 56 56 GLY 57 57 LYS 58 58 LEU 59 59 VAL 60 60 THR 61 61 ASP 62 62 GLU 63 63 LEU 64 64 VAL 65 65 ILE 66 66 ALA 67 67 LEU 68 68 VAL 69 69 LYS 70 70 GLU 71 71 ARG 72 72 ILE 73 73 ALA 74 74 GLN 75 75 GLU 76 76 ASP 77 77 CYS 78 78 ARG 79 79 ASN 80 80 GLY 81 81 PHE 82 82 LEU 83 83 LEU 84 84 ASP 85 85 GLY 86 86 PHE 87 87 PRO 88 88 ARG 89 89 THR 90 90 ILE 91 91 PRO 92 92 GLN 93 93 ALA 94 94 ASP 95 95 ALA 96 96 MET 97 97 LYS 98 98 GLU 99 99 ALA 100 100 GLY 101 101 ILE 102 102 ASN 103 103 VAL 104 104 ASP 105 105 TYR 106 106 VAL 107 107 LEU 108 108 GLU 109 109 PHE 110 110 ASP 111 111 VAL 112 112 PRO 113 113 ASP 114 114 GLU 115 115 LEU 116 116 ILE 117 117 VAL 118 118 ASP 119 119 ARG 120 120 ILE 121 121 VAL 122 122 GLY 123 123 ARG 124 124 ARG 125 125 VAL 126 126 HIS 127 127 ALA 128 128 PRO 129 129 SER 130 130 GLY 131 131 ARG 132 132 VAL 133 133 TYR 134 134 HIS 135 135 VAL 136 136 LYS 137 137 PHE 138 138 ASN 139 139 PRO 140 140 PRO 141 141 LYS 142 142 VAL 143 143 GLU 144 144 GLY 145 145 LYS 146 146 ASP 147 147 ASP 148 148 VAL 149 149 THR 150 150 GLY 151 151 GLU 152 152 GLU 153 153 LEU 154 154 THR 155 155 THR 156 156 ARG 157 157 LYS 158 158 ASP 159 159 ASP 160 160 GLN 161 161 GLU 162 162 GLU 163 163 THR 164 164 VAL 165 165 ARG 166 166 LYS 167 167 ARG 168 168 LEU 169 169 VAL 170 170 GLU 171 171 TYR 172 172 HIS 173 173 GLN 174 174 MET 175 175 THR 176 176 ALA 177 177 PRO 178 178 LEU 179 179 ILE 180 180 GLY 181 181 TYR 182 182 TYR 183 183 SER 184 184 LYS 185 185 GLU 186 186 ALA 187 187 GLU 188 188 ALA 189 189 GLY 190 190 ASN 191 191 THR 192 192 LYS 193 193 TYR 194 194 ALA 195 195 LYS 196 196 VAL 197 197 ASP 198 198 GLY 199 199 THR 200 200 LYS 201 201 PRO 202 202 VAL 203 203 ALA 204 204 GLU 205 205 VAL 206 206 ARG 207 207 ALA 208 208 ASP 209 209 LEU 210 210 GLU 211 211 LYS 212 212 ILE 213 213 LEU 214 214 GLY 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 1AKE "A Chain A, Adenylate Kinase (E.C.2.7.4.3)Complex With The Inhibitor Ap5a" 100.00 214 100 100 10e-119 PDB 1ANK "A Chain A, Adenylate Kinase (Adk) (E.C.2.7.4.3)" 100.00 214 100 100 10e-119 PDB 2ECK "A Chain A, Structure Of Phosphotransferase" 100.00 214 100 100 10e-119 PDB 4AKE "A Chain A, Adenylate Kinase" 100.00 214 100 100 10e-119 PDB 1E4V "A Chain A, Mutant G10v Of Adenylate KinaseFrom E. Coli, Modified In The Gly-Loop" 100.00 214 100 100 10e-118 PDB 1E4Y "A Chain A, Mutant P9l Of Adenylate Kinase FromE. Coli, Modified In The Gly-Loop" 100.00 214 99 99 1e-115 DBJ BAA14303.1 "adenylate kinase [Escherichia coli]" 200.00 107 100 100 7e-56 DBJ BAB33950.1 "adenylate kinase [Escherichia coliO157:H7]" 100.00 214 100 100 10e-119 EMBL CAA26840.1 "unnamed protein product [Escherichia coli]" 100.00 214 100 100 10e-119 GenBank AAA23461.1 "adk ORF" 100.00 214 100 100 10e-119 GenBank AAC73576.1 "adenylate kinase activity; pleiotropiceffects on glycerol-3-phosphate acyltransferaseactivity; adenylate kinase [Escherichia coli K12]" 100.00 214 100 100 10e-119 GenBank AAG54823.1 "adenylate kinase activity; pleiotropiceffects on glycerol-3-phosphate acyltransferase activity[Escherichia coli O157:H7 EDL933]" 100.00 214 100 100 10e-119 GenBank AAB40228.1 "adenylate kinase [Escherichia coli]" 91.85 233 100 100 10e-119 GenBank AAN42074.1 "adenylate kinase [Shigella flexneri 2astr. 301]" 91.45 234 100 100 10e-118 PIR C85545 "adenylate kinase (EC 2.7.4.3) [similarity]- Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 214 100 100 10e-119 PIR G90694 "adenylate kinase (EC 2.7.4.3) [similarity]- Escherichia coli (strain O157:H7, substrain RIMD0509952)" 100.00 214 100 100 10e-119 PIR KIECA "adenylate kinase (EC 2.7.4.3) [validated] -Escherichia coli (strain K-12)" 100.00 214 100 100 10e-119 REF NP_286215.1 "adenylate kinase activity; pleiotropiceffects on glycerol-3-phosphate acyltransferase activity[Escherichia coli O157:H7 EDL933]" 100.00 214 100 100 10e-119 REF NP_308554.1 "adenylate kinase [Escherichia coliO157:H7]" 100.00 214 100 100 10e-119 REF NP_415007.1 "adenylate kinase activity; pleiotropiceffects on glycerol-3-phosphate acyltransferaseactivity; adenylate kinase [Escherichia coli K12]" 100.00 214 100 100 10e-119 REF NP_836145.1 "adenylate kinase [Shigella flexneri 2astr. 2457T]" 100.00 214 100 100 10e-118 REF NP_706367.1 "adenylate kinase [Shigella flexneri 2astr. 301]" 91.45 234 100 100 10e-118 SWISS-PROT P05082 "KAD_ECOLI Adenylate kinase (ATP-AMPtransphosphorylase)" 100.00 214 100 100 10e-119 SWISS-PROT Q8FK84 "KAD_ECOL6 Adenylate kinase (ATP-AMPtransphosphorylase)" 100.00 214 100 100 10e-118 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AK 'E. coli' 562 Bacteria . Escherichia coli 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 $AK 'recombinant technology' "E. coli" Escherichia coli 'HfrP4x8 ColE1' plasmid 'pIPD37 (derived of pBR322)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AK 1.4 mM . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AK 1.2 mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-500 _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 1H-15N HSQC 1H-15N TOCSY-HSQC 1H-15N NOESY-HSQC 1H-NOESY 1H-COSY-DQF 1H-TOCSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . n/a temperature 308 . K H2O 93 . % D2O 7 . % 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 water H 1 protons ppm 4.68 internal direct . . . 1.0 water N 15 protons ppm 118.04 . indirect . . . 0.101329118 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_AK _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Adenylate kinase from E. coli' 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 ARG H H 9.66 0.01 1 2 2 ARG N N 124.95 0.1 1 3 3 ILE H H 8.20 0.01 1 4 3 ILE HA H 5.34 0.01 1 5 3 ILE HB H 1.52 0.01 1 6 3 ILE HG2 H 0.78 0.01 1 7 3 ILE HD1 H 0.88 0.01 1 8 3 ILE HG12 H 0.68 0.01 1 9 3 ILE N N 123.25 0.1 1 10 4 ILE H H 8.72 0.01 1 11 4 ILE HA H 4.84 0.01 1 12 4 ILE N N 125.05 0.1 1 13 5 LEU H H 8.36 0.01 1 14 5 LEU HA H 5.23 0.01 1 15 5 LEU N N 123.85 0.1 1 16 6 LEU H H 9.40 0.01 1 17 6 LEU HA H 4.96 0.01 1 18 6 LEU N N 125.85 0.1 1 19 7 GLY H H 8.94 0.01 1 20 7 GLY HA2 H 4.00 0.01 2 21 7 GLY N N 109.35 0.1 1 22 8 ALA H H 8.87 0.01 1 23 8 ALA HA H 4.87 0.01 1 25 16 GLN H H 7.60 0.01 1 26 16 GLN HA H 5.15 0.01 1 27 16 GLN N N 116.75 0.1 1 28 17 ALA H H 9.09 0.01 1 29 17 ALA HA H 3.87 0.01 1 30 17 ALA N N 123.55 0.1 1 31 18 GLN H H 7.25 0.01 1 32 18 GLN HA H 3.95 0.01 1 33 18 GLN HB2 H 1.96 0.01 2 34 18 GLN HG2 H 2.42 0.01 2 35 18 GLN N N 113.95 0.1 1 36 19 PHE H H 6.80 0.01 1 37 19 PHE HA H 4.56 0.01 1 38 19 PHE HB2 H 3.30 0.01 2 39 19 PHE HB3 H 3.41 0.01 2 40 19 PHE HD1 H 7.34 0.01 1 41 19 PHE HD2 H 7.34 0.01 1 42 19 PHE N N 117.65 0.1 1 43 20 ILE H H 7.98 0.01 1 44 20 ILE N N 120.85 0.1 1 45 21 MET H H 8.49 0.01 1 46 21 MET HA H 4.36 0.01 1 47 21 MET N N 119.75 0.1 1 48 22 GLU H H 7.51 0.01 1 49 22 GLU HA H 4.01 0.01 1 50 22 GLU N N 118.15 0.1 1 51 23 LYS H H 8.06 0.01 1 52 23 LYS HA H 3.90 0.01 1 53 23 LYS N N 118.75 0.1 1 54 24 TYR H H 8.17 0.01 1 55 24 TYR HA H 4.47 0.01 1 56 24 TYR HB2 H 3.20 0.01 2 57 24 TYR HD1 H 7.24 0.01 1 58 24 TYR HD2 H 7.24 0.01 1 59 24 TYR HE1 H 6.56 0.01 1 60 24 TYR HE2 H 6.56 0.01 1 61 24 TYR N N 112.85 0.1 1 62 25 GLY H H 7.78 0.01 1 63 25 GLY HA2 H 4.00 0.01 2 64 25 GLY HA3 H 3.90 0.01 2 65 25 GLY N N 109.25 0.1 1 66 26 ILE H H 6.86 0.01 1 67 26 ILE HA H 4.80 0.01 1 69 28 GLN H H 8.39 0.01 1 70 28 GLN HA H 5.05 0.01 1 71 28 GLN N N 122.25 0.1 1 72 29 ILE H H 9.28 0.01 1 73 29 ILE HA H 4.25 0.01 1 75 30 SER H H 8.74 0.01 1 76 30 SER HA H 5.86 0.01 1 77 30 SER HB2 H 3.92 0.01 1 78 30 SER HB3 H 3.92 0.01 1 79 31 THR H H 7.95 0.01 1 81 33 ASP H H 8.03 0.01 1 82 33 ASP HA H 4.38 0.01 1 83 33 ASP HB2 H 2.70 0.01 2 84 33 ASP HB3 H 2.83 0.01 2 85 33 ASP N N 122.35 0.1 1 86 34 MET H H 8.28 0.01 1 87 34 MET N N 119.05 0.1 1 88 35 LEU H H 8.60 0.01 1 89 35 LEU HA H 3.86 0.01 1 90 35 LEU N N 121.85 0.1 1 91 36 ARG H H 8.60 0.01 1 92 36 ARG N N 119.15 0.1 1 93 37 ALA H H 8.17 0.01 1 94 37 ALA HA H 4.12 0.01 1 95 37 ALA HB H 1.50 0.01 1 96 37 ALA N N 122.25 0.1 1 97 38 ALA H H 7.84 0.01 1 98 38 ALA HA H 4.17 0.01 1 99 38 ALA HB H 1.41 0.01 1 100 38 ALA N N 122.85 0.1 1 101 39 VAL H H 8.23 0.01 1 102 39 VAL HA H 3.43 0.01 1 103 39 VAL HB H 2.23 0.01 1 104 39 VAL N N 119.25 0.1 1 105 40 LYS H H 7.89 0.01 1 106 40 LYS HA H 4.06 0.01 1 107 40 LYS HB2 H 1.92 0.01 2 108 40 LYS HB3 H 1.96 0.01 2 109 40 LYS N N 120.25 0.1 1 110 41 SER H H 8.04 0.01 1 111 41 SER HA H 4.34 0.01 1 112 41 SER HB2 H 4.12 0.01 2 113 41 SER HB3 H 4.04 0.01 2 114 41 SER N N 112.55 0.1 1 115 42 GLY H H 7.81 0.01 1 116 42 GLY HA2 H 4.09 0.01 2 117 42 GLY HA3 H 3.93 0.01 2 118 42 GLY N N 109.55 0.1 1 119 43 SER H H 7.67 0.01 1 120 43 SER HA H 4.44 0.01 1 122 45 LEU H H 8.15 0.01 1 123 45 LEU HA H 4.06 0.01 1 124 45 LEU N N 119.75 0.1 1 125 46 GLY H H 7.81 0.01 1 126 46 GLY HA2 H 3.38 0.01 2 127 46 GLY HA3 H 3.65 0.01 2 128 46 GLY N N 106.75 0.1 1 129 47 LYS H H 8.30 0.01 1 130 47 LYS HA H 4.01 0.01 1 131 47 LYS HB2 H 1.93 0.01 1 132 47 LYS HB3 H 1.93 0.01 1 133 47 LYS N N 120.85 0.1 1 134 48 GLN H H 7.67 0.01 1 135 48 GLN HA H 4.20 0.01 1 136 48 GLN HB2 H 2.20 0.01 2 137 48 GLN HB3 H 2.10 0.01 2 138 48 GLN HG2 H 2.39 0.01 2 139 48 GLN HG3 H 2.59 0.01 2 140 48 GLN N N 116.85 0.1 1 141 49 ALA H H 8.20 0.01 1 142 49 ALA HA H 4.17 0.01 1 143 49 ALA HB H 1.33 0.01 1 144 49 ALA N N 119.15 0.1 1 145 50 LYS H H 7.98 0.01 1 146 50 LYS HA H 3.76 0.01 1 147 50 LYS N N 118.05 0.1 1 148 51 ASP H H 8.14 0.01 1 149 51 ASP HA H 4.39 0.01 1 150 51 ASP HB2 H 2.70 0.01 2 151 51 ASP HB3 H 2.63 0.01 2 152 51 ASP N N 116.05 0.1 1 153 52 ILE H H 7.28 0.01 1 154 52 ILE HA H 3.78 0.01 1 155 52 ILE HB H 1.88 0.01 1 156 52 ILE N N 120.75 0.1 1 157 53 MET H H 8.30 0.01 1 158 53 MET HA H 4.28 0.01 1 159 53 MET HB2 H 2.18 0.01 2 160 53 MET N N 118.25 0.1 1 161 54 ASP H H 8.50 0.01 1 162 54 ASP HA H 4.42 0.01 1 163 54 ASP HB2 H 2.81 0.01 2 164 54 ASP HB3 H 2.64 0.01 2 165 54 ASP N N 120.15 0.1 1 166 55 ALA H H 7.24 0.01 1 167 55 ALA HA H 4.43 0.01 1 168 55 ALA HB H 1.57 0.01 1 169 55 ALA N N 118.95 0.1 1 170 56 GLY H H 8.00 0.01 1 171 56 GLY HA2 H 4.04 0.01 2 172 56 GLY HA3 H 3.82 0.01 2 173 56 GLY N N 105.85 0.1 1 174 57 LYS H H 7.30 0.01 1 175 57 LYS HA H 4.50 0.01 1 177 60 THR H H 7.26 0.01 1 178 60 THR N N 118.15 0.1 1 179 61 ASP H H 8.85 0.01 1 180 61 ASP N N 125.55 0.1 1 181 62 GLU H H 9.34 0.01 1 182 62 GLU N N 116.35 0.1 1 183 63 LEU H H 7.01 0.01 1 184 63 LEU HA H 4.12 0.01 1 185 63 LEU HB2 H 1.77 0.01 2 186 63 LEU HB3 H 1.60 0.01 2 187 63 LEU N N 117.15 0.1 1 188 64 VAL H H 7.16 0.01 1 189 64 VAL HA H 3.52 0.01 1 190 64 VAL HB H 2.07 0.01 1 191 64 VAL HG1 H 0.76 0.01 2 192 64 VAL HG2 H 0.84 0.01 2 193 64 VAL N N 114.95 0.1 1 194 65 ILE H H 8.85 0.01 1 195 65 ILE N N 119.85 0.1 1 196 66 ALA H H 7.18 0.01 1 197 66 ALA HA H 4.02 0.01 1 198 66 ALA HB H 1.46 0.01 1 199 66 ALA N N 119.35 0.1 1 200 67 LEU H H 7.22 0.01 1 201 67 LEU N N 117.65 0.1 1 202 68 VAL H H 7.88 0.01 1 203 68 VAL HA H 3.00 0.01 1 204 68 VAL N N 119.05 0.1 1 205 69 LYS H H 8.38 0.01 1 206 69 LYS HA H 3.57 0.01 1 207 69 LYS N N 117.95 0.1 1 208 70 GLU H H 7.37 0.01 1 209 70 GLU HA H 4.02 0.01 1 210 70 GLU N N 116.15 0.1 1 211 71 ARG H H 7.50 0.01 1 212 71 ARG N N 119.95 0.1 1 213 72 ILE H H 8.23 0.01 1 214 72 ILE HA H 4.60 0.01 1 215 72 ILE N N 111.95 0.1 1 216 73 ALA H H 6.89 0.01 1 217 73 ALA HA H 4.36 0.01 1 218 73 ALA HB H 1.46 0.01 1 219 73 ALA N N 121.05 0.1 1 220 74 GLN H H 7.23 0.01 1 221 74 GLN HA H 4.34 0.01 1 222 74 GLN N N 116.15 0.1 1 223 75 GLU H H 8.94 0.01 1 224 75 GLU HA H 4.04 0.01 1 225 75 GLU N N 121.45 0.1 1 226 76 ASP H H 8.49 0.01 1 227 76 ASP HA H 4.45 0.01 1 228 76 ASP HB2 H 3.00 0.01 2 229 76 ASP HB3 H 2.84 0.01 2 230 76 ASP N N 117.25 0.1 1 231 77 CYS H H 7.68 0.01 1 232 77 CYS HA H 5.16 0.01 1 233 77 CYS HB2 H 3.21 0.01 2 234 77 CYS N N 117.55 0.1 1 235 78 ARG H H 7.74 0.01 1 236 78 ARG HA H 4.15 0.01 1 237 78 ARG N N 121.55 0.1 1 238 79 ASN H H 8.44 0.01 1 239 79 ASN HA H 5.05 0.01 1 240 79 ASN HB2 H 3.08 0.01 2 241 79 ASN HB3 H 2.75 0.01 2 242 79 ASN N N 115.05 0.1 1 243 80 GLY H H 7.43 0.01 1 244 80 GLY HA2 H 4.88 0.01 2 245 80 GLY HA3 H 3.19 0.01 2 246 80 GLY N N 107.25 0.1 1 247 81 PHE H H 7.58 0.01 1 248 81 PHE HA H 4.79 0.01 1 249 81 PHE N N 109.05 0.1 1 250 82 LEU H H 8.77 0.01 1 251 82 LEU HA H 5.22 0.01 1 252 82 LEU HB2 H 1.80 0.01 1 253 82 LEU HB3 H 1.80 0.01 1 254 82 LEU HG H 1.32 0.01 1 255 82 LEU HD1 H 0.89 0.01 1 256 82 LEU HD2 H 0.89 0.01 1 257 82 LEU N N 121.45 0.1 1 258 83 LEU H H 9.64 0.01 1 259 83 LEU HA H 4.98 0.01 1 260 83 LEU N N 127.35 0.1 1 261 84 ASP H H 8.78 0.01 1 262 84 ASP HA H 4.88 0.01 1 263 84 ASP HB2 H 2.75 0.01 2 264 84 ASP HB3 H 2.71 0.01 2 265 84 ASP N N 123.05 0.1 1 266 85 GLY H H 8.81 0.01 1 267 85 GLY HA2 H 4.37 0.01 2 268 85 GLY N N 113.35 0.1 1 269 86 PHE H H 7.39 0.01 1 270 86 PHE HA H 4.45 0.01 1 271 86 PHE HB2 H 2.78 0.01 2 273 88 ARG H H 8.30 0.01 1 274 88 ARG HA H 4.43 0.01 1 275 88 ARG N N 116.05 0.1 1 276 89 THR H H 7.09 0.01 1 277 89 THR HA H 4.75 0.01 1 278 89 THR N N 107.15 0.1 1 279 90 ILE H H 8.94 0.01 1 281 92 GLN H H 7.21 0.01 1 282 92 GLN HA H 3.81 0.01 1 283 92 GLN N N 115.15 0.1 1 284 93 ALA H H 7.56 0.01 1 285 93 ALA HA H 3.93 0.01 1 286 93 ALA HB H 0.91 0.01 1 287 93 ALA N N 123.75 0.1 1 288 94 ASP H H 9.14 0.01 1 289 94 ASP HA H 4.56 0.01 1 290 94 ASP N N 120.55 0.1 1 291 95 ALA H H 7.97 0.01 1 292 95 ALA HA H 4.25 0.01 1 293 95 ALA HB H 1.63 0.01 1 294 95 ALA N N 121.95 0.1 1 295 96 MET H H 7.56 0.01 1 296 96 MET HA H 4.57 0.01 1 297 96 MET N N 116.75 0.1 1 298 97 LYS H H 7.67 0.01 1 299 97 LYS HA H 4.12 0.01 1 300 97 LYS HB2 H 2.06 0.01 1 301 97 LYS HB3 H 2.06 0.01 1 302 97 LYS N N 120.55 0.1 1 303 98 GLU H H 8.65 0.01 1 304 98 GLU HA H 4.04 0.01 1 305 98 GLU HB2 H 2.10 0.01 2 306 98 GLU HB3 H 2.12 0.01 2 307 98 GLU N N 120.65 0.1 1 308 99 ALA H H 7.35 0.01 1 309 99 ALA HA H 4.47 0.01 1 310 99 ALA HB H 1.55 0.01 1 311 99 ALA N N 118.05 0.1 1 312 100 GLY H H 7.91 0.01 1 313 100 GLY HA2 H 4.09 0.01 2 314 100 GLY HA3 H 3.87 0.01 2 315 100 GLY N N 107.55 0.1 1 316 101 ILE H H 8.08 0.01 1 317 101 ILE HA H 4.09 0.01 1 318 101 ILE N N 121.15 0.1 1 319 102 ASN H H 8.01 0.01 1 320 102 ASN HA H 4.88 0.01 1 321 102 ASN HB2 H 2.70 0.01 2 322 102 ASN HB3 H 2.83 0.01 2 323 102 ASN N N 124.85 0.1 1 324 103 VAL H H 8.78 0.01 1 325 103 VAL HA H 4.36 0.01 1 326 103 VAL N N 113.15 0.1 1 327 104 ASP H H 8.60 0.01 1 328 104 ASP HA H 4.57 0.01 1 329 104 ASP HB2 H 2.82 0.01 2 330 104 ASP HB3 H 2.57 0.01 2 331 104 ASP N N 123.25 0.1 1 332 105 TYR H H 7.58 0.01 1 333 105 TYR HA H 5.19 0.01 1 334 105 TYR HB2 H 2.61 0.01 2 335 105 TYR HB3 H 2.45 0.01 2 336 105 TYR HD1 H 6.69 0.01 1 337 105 TYR HD2 H 6.69 0.01 1 338 105 TYR N N 114.85 0.1 1 339 106 VAL H H 8.78 0.01 1 340 106 VAL HA H 4.36 0.01 1 341 106 VAL HB H 1.82 0.01 1 342 106 VAL HG1 H 0.56 0.01 2 343 106 VAL HG2 H 0.48 0.01 2 344 106 VAL N N 123.05 0.1 1 345 107 LEU H H 8.58 0.01 1 346 107 LEU HA H 5.08 0.01 1 347 107 LEU N N 125.05 0.1 1 348 108 GLU H H 8.68 0.01 1 349 108 GLU HA H 4.97 0.01 1 350 108 GLU N N 125.25 0.1 1 351 109 PHE H H 9.29 0.01 1 352 109 PHE HA H 4.60 0.01 2 353 109 PHE N N 128.35 0.1 1 354 110 ASP H H 8.88 0.01 1 355 110 ASP HA H 4.88 0.01 1 356 110 ASP HB2 H 3.00 0.01 2 357 110 ASP HB3 H 2.40 0.01 2 358 110 ASP N N 125.35 0.1 1 359 111 VAL H H 7.54 0.01 1 360 111 VAL HA H 4.43 0.01 1 361 111 VAL HB H 1.82 0.01 1 362 111 VAL HG1 H 0.78 0.01 2 363 111 VAL HG2 H 0.81 0.01 2 365 113 ASP H H 8.69 0.01 1 366 113 ASP N N 121.45 0.1 1 367 114 GLU H H 9.14 0.01 1 368 114 GLU HA H 4.01 0.01 1 369 114 GLU N N 114.95 0.1 1 370 115 LEU H H 7.23 0.01 1 371 115 LEU HA H 4.47 0.01 1 372 115 LEU N N 118.15 0.1 1 373 116 ILE H H 7.40 0.01 1 374 116 ILE HA H 3.35 0.01 1 375 116 ILE HB H 2.12 0.01 1 376 116 ILE N N 119.25 0.1 1 377 117 VAL H H 8.06 0.01 1 378 117 VAL HA H 3.46 0.01 1 379 117 VAL HB H 2.12 0.01 1 380 117 VAL HG1 H 0.95 0.01 2 381 117 VAL HG2 H 0.98 0.01 2 382 117 VAL N N 118.15 0.1 1 383 118 ASP H H 7.78 0.01 1 384 118 ASP HA H 4.56 0.01 1 385 118 ASP HB2 H 2.86 0.01 2 386 118 ASP HB3 H 2.78 0.01 2 387 118 ASP N N 116.55 0.1 1 388 119 ARG H H 8.08 0.01 1 389 119 ARG HA H 3.89 0.01 1 390 119 ARG N N 118.85 0.1 1 391 120 ILE H H 8.16 0.01 1 392 120 ILE HA H 3.90 0.01 1 393 120 ILE N N 116.65 0.1 1 394 121 VAL H H 8.49 0.01 1 395 121 VAL N N 115.75 0.1 1 396 122 GLY H H 7.23 0.01 1 397 122 GLY HA2 H 4.06 0.01 2 398 122 GLY HA3 H 2.91 0.01 2 399 122 GLY N N 104.75 0.1 1 400 123 ARG H H 7.70 0.01 1 401 123 ARG N N 122.05 0.1 1 402 124 ARG H H 8.48 0.01 1 403 124 ARG HA H 5.08 0.01 1 404 124 ARG N N 128.55 0.1 1 405 125 VAL H H 9.30 0.01 1 406 125 VAL HA H 5.51 0.01 1 407 125 VAL HB H 1.95 0.01 1 408 125 VAL HG1 H 0.82 0.01 2 409 125 VAL HG2 H 0.87 0.01 2 410 125 VAL N N 116.55 0.1 1 411 126 HIS H H 9.20 0.01 1 412 126 HIS HA H 5.02 0.01 1 413 126 HIS HB2 H 3.46 0.01 2 414 126 HIS HB3 H 2.82 0.01 2 415 126 HIS N N 125.75 0.1 1 416 127 ALA H H 8.98 0.01 1 417 127 ALA HA H 3.97 0.01 1 418 127 ALA HB H 1.33 0.01 1 420 129 SER H H 6.80 0.01 1 421 129 SER HA H 4.59 0.01 1 422 129 SER N N 107.55 0.1 1 423 130 GLY H H 8.55 0.01 1 424 130 GLY HA2 H 4.31 0.01 2 425 130 GLY HA3 H 3.54 0.01 2 426 130 GLY N N 112.75 0.1 1 427 131 ARG H H 8.45 0.01 1 428 131 ARG HA H 4.06 0.01 1 429 131 ARG N N 121.65 0.1 1 430 132 VAL H H 7.91 0.01 1 431 132 VAL HA H 4.82 0.01 1 432 132 VAL N N 119.85 0.1 1 433 133 TYR H H 9.30 0.01 1 434 133 TYR HA H 4.90 0.01 1 435 133 TYR HB2 H 3.21 0.01 2 436 133 TYR HB3 H 2.42 0.01 2 437 133 TYR HD1 H 6.92 0.01 1 438 133 TYR HD2 H 6.92 0.01 1 439 133 TYR N N 125.05 0.1 1 440 134 HIS H H 8.50 0.01 1 441 134 HIS HA H 5.18 0.01 1 442 134 HIS HB2 H 2.78 0.01 2 443 134 HIS HB3 H 2.81 0.01 2 444 134 HIS N N 121.95 0.1 1 445 135 VAL H H 8.00 0.01 1 446 135 VAL HA H 3.79 0.01 1 447 135 VAL N N 120.05 0.1 1 448 136 LYS H H 9.54 0.01 1 449 136 LYS HA H 4.59 0.01 1 450 136 LYS N N 119.65 0.1 1 451 137 PHE H H 9.11 0.01 1 452 137 PHE HA H 4.52 0.01 1 453 137 PHE N N 117.85 0.1 1 454 138 ASN H H 8.06 0.01 1 455 138 ASN HA H 5.13 0.01 1 457 141 LYS H H 10.12 0.01 1 458 141 LYS HA H 3.92 0.01 1 459 141 LYS N N 123.65 0.1 1 460 142 VAL H H 8.83 0.01 1 461 142 VAL HA H 3.93 0.01 1 462 142 VAL HB H 1.70 0.01 1 463 142 VAL HG1 H 0.86 0.01 2 464 142 VAL HG2 H 0.80 0.01 2 465 142 VAL N N 120.35 0.1 1 466 143 GLU H H 8.13 0.01 1 467 143 GLU N N 125.25 0.1 1 468 144 GLY H H 8.73 0.01 1 469 144 GLY HA2 H 4.12 0.01 2 470 144 GLY HA3 H 3.52 0.01 2 471 144 GLY N N 111.15 0.1 1 472 145 LYS H H 8.00 0.01 1 473 145 LYS HA H 4.92 0.01 1 474 145 LYS N N 119.25 0.1 1 475 146 ASP H H 9.05 0.01 1 476 146 ASP HA H 4.06 0.01 1 477 146 ASP N N 119.65 0.1 1 478 147 ASP H H 7.94 0.01 1 479 147 ASP HA H 4.31 0.01 1 480 147 ASP N N 126.75 0.1 1 481 148 VAL H H 6.39 0.01 1 482 148 VAL HA H 3.80 0.01 1 483 148 VAL HB H 2.07 0.01 1 484 148 VAL HG1 H 0.92 0.01 2 485 148 VAL HG2 H 0.94 0.01 2 486 148 VAL N N 114.95 0.1 1 487 149 THR H H 7.56 0.01 1 488 149 THR HA H 4.42 0.01 1 489 149 THR N N 105.15 0.1 1 490 150 GLY H H 7.87 0.01 1 491 150 GLY HA2 H 4.20 0.01 2 492 150 GLY HA3 H 3.73 0.01 2 493 150 GLY N N 110.85 0.1 1 494 151 GLU H H 7.68 0.01 1 495 151 GLU HA H 4.25 0.01 1 496 151 GLU HB2 H 2.04 0.01 2 497 151 GLU N N 118.45 0.1 1 498 152 GLU H H 8.69 0.01 1 499 152 GLU HA H 4.42 0.01 1 500 152 GLU HB2 H 2.05 0.01 2 501 152 GLU HB3 H 2.09 0.01 2 502 152 GLU N N 119.55 0.1 1 503 153 LEU H H 7.94 0.01 1 504 153 LEU HA H 4.80 0.01 1 505 153 LEU HB2 H 1.52 0.01 1 506 153 LEU HB3 H 1.52 0.01 1 507 153 LEU N N 120.75 0.1 1 508 154 THR H H 9.35 0.01 1 509 154 THR HA H 4.86 0.01 1 510 154 THR HB H 4.28 0.01 1 511 154 THR HG2 H 1.25 0.01 1 512 154 THR N N 113.65 0.1 1 513 155 THR H H 8.30 0.01 1 514 155 THR HA H 4.82 0.01 1 516 158 ASP H H 8.78 0.01 1 517 158 ASP HA H 4.60 0.01 1 518 158 ASP N N 112.65 0.1 1 519 159 ASP H H 7.35 0.01 1 520 159 ASP N N 121.75 0.1 1 521 160 GLN H H 7.09 0.01 1 522 160 GLN HA H 4.42 0.01 1 523 160 GLN HB2 H 2.12 0.01 2 524 160 GLN HB3 H 2.37 0.01 2 525 160 GLN N N 117.45 0.1 1 526 161 GLU H H 9.22 0.01 1 527 161 GLU N N 124.55 0.1 1 528 162 GLU H H 9.16 0.01 1 529 162 GLU HA H 4.08 0.01 1 530 162 GLU HB2 H 2.07 0.01 1 531 162 GLU HB3 H 2.07 0.01 1 532 162 GLU HG2 H 2.36 0.01 1 533 162 GLU HG3 H 2.36 0.01 1 534 162 GLU N N 116.25 0.1 1 535 163 THR H H 7.35 0.01 1 536 163 THR HA H 4.04 0.01 1 537 163 THR HB H 4.31 0.01 1 538 163 THR HG2 H 1.30 0.01 1 539 163 THR N N 115.55 0.1 1 540 164 VAL H H 8.58 0.01 1 541 164 VAL HA H 3.54 0.01 1 542 164 VAL HB H 2.26 0.01 1 543 164 VAL HG1 H 1.05 0.01 2 544 164 VAL HG2 H 0.97 0.01 2 545 164 VAL N N 123.55 0.1 1 546 165 ARG H H 8.17 0.01 1 547 165 ARG N N 117.55 0.1 1 548 166 LYS H H 7.48 0.01 1 549 166 LYS HA H 4.20 0.01 1 550 166 LYS N N 119.15 0.1 1 551 167 ARG H H 8.53 0.01 1 552 167 ARG N N 119.55 0.1 1 553 168 LEU H H 8.60 0.01 1 554 168 LEU HA H 4.20 0.01 1 555 168 LEU N N 122.75 0.1 1 556 169 VAL H H 7.88 0.01 1 557 169 VAL HA H 3.95 0.01 1 558 169 VAL HB H 2.37 0.01 1 559 169 VAL HG1 H 1.25 0.01 2 560 169 VAL HG2 H 1.08 0.01 2 561 169 VAL N N 121.25 0.1 1 562 170 GLU H H 8.02 0.01 1 563 170 GLU N N 119.05 0.1 1 564 171 TYR H H 8.30 0.01 1 565 171 TYR HA H 4.20 0.01 1 566 171 TYR HB2 H 3.35 0.01 2 567 171 TYR HB3 H 3.11 0.01 2 568 171 TYR N N 119.55 0.1 1 569 172 HIS H H 8.56 0.01 1 570 172 HIS HA H 4.09 0.01 1 571 172 HIS HB2 H 3.27 0.01 2 572 172 HIS HB3 H 3.38 0.01 2 573 172 HIS HD2 H 7.45 0.01 1 574 172 HIS N N 119.25 0.1 1 575 173 GLN H H 8.10 0.01 1 576 173 GLN HA H 4.28 0.01 1 577 173 GLN HB2 H 2.12 0.01 2 578 173 GLN HB3 H 2.23 0.01 2 579 173 GLN HG2 H 2.50 0.01 2 580 173 GLN HG3 H 2.59 0.01 2 581 173 GLN N N 115.35 0.1 1 582 174 MET H H 8.60 0.01 1 583 174 MET N N 112.75 0.1 1 584 175 THR H H 7.87 0.01 1 585 175 THR HA H 4.42 0.01 1 586 175 THR N N 116.75 0.1 1 587 176 ALA H H 7.89 0.01 1 588 176 ALA HA H 4.13 0.01 1 589 176 ALA HB H 1.41 0.01 1 591 178 LEU H H 8.66 0.01 1 592 178 LEU N N 117.25 0.1 1 593 179 ILE H H 8.15 0.01 1 594 179 ILE HA H 4.06 0.01 1 595 179 ILE N N 122.65 0.1 1 596 180 GLY H H 7.73 0.01 1 597 180 GLY HA2 H 3.79 0.01 2 598 180 GLY N N 109.15 0.1 1 599 181 TYR H H 7.64 0.01 1 600 181 TYR HB2 H 3.08 0.01 2 601 181 TYR HD1 H 6.08 0.01 1 602 181 TYR HD2 H 6.08 0.01 1 603 181 TYR HE1 H 6.48 0.01 1 604 181 TYR HE2 H 6.48 0.01 1 605 181 TYR N N 122.75 0.1 1 606 182 TYR H H 9.05 0.01 1 607 182 TYR HA H 4.42 0.01 1 608 182 TYR HB2 H 3.13 0.01 2 609 182 TYR HB3 H 3.30 0.01 2 610 182 TYR HD1 H 7.20 0.01 1 611 182 TYR HD2 H 7.20 0.01 1 612 182 TYR HE1 H 6.76 0.01 1 613 182 TYR HE2 H 6.76 0.01 1 614 182 TYR N N 116.55 0.1 1 615 183 SER H H 8.35 0.01 1 616 183 SER HA H 3.84 0.01 1 617 183 SER HB2 H 3.54 0.01 1 618 183 SER N N 119.25 0.1 1 619 184 LYS H H 7.71 0.01 1 620 184 LYS HA H 4.09 0.01 1 621 184 LYS HB2 H 1.84 0.01 1 622 184 LYS HB3 H 1.84 0.01 1 623 184 LYS N N 122.95 0.1 1 624 185 GLU H H 7.48 0.01 1 625 185 GLU HA H 4.09 0.01 1 626 185 GLU HB2 H 2.08 0.01 2 627 185 GLU HB3 H 2.18 0.01 2 628 185 GLU N N 119.35 0.1 1 629 186 ALA H H 8.33 0.01 1 630 186 ALA HA H 4.64 0.01 1 631 186 ALA HB H 1.66 0.01 1 632 186 ALA N N 122.45 0.1 1 633 187 GLU H H 8.14 0.01 1 634 187 GLU HA H 4.09 0.01 1 635 187 GLU HB2 H 2.28 0.01 2 636 187 GLU HB3 H 2.18 0.01 2 637 187 GLU HG2 H 2.48 0.01 1 638 187 GLU HG3 H 2.48 0.01 1 639 187 GLU N N 122.25 0.1 1 640 188 ALA H H 7.50 0.01 1 641 188 ALA HA H 4.34 0.01 1 642 188 ALA HB H 1.48 0.01 1 643 188 ALA N N 118.45 0.1 1 644 189 GLY H H 7.90 0.01 1 645 189 GLY HA2 H 4.28 0.01 2 646 189 GLY HA3 H 3.90 0.01 2 647 189 GLY N N 104.95 0.1 1 648 190 ASN H H 8.20 0.01 1 649 190 ASN HA H 4.76 0.01 1 650 190 ASN HB2 H 3.00 0.01 1 651 190 ASN HB3 H 2.70 0.01 1 652 190 ASN N N 116.65 0.1 1 653 191 THR H H 7.53 0.01 1 654 191 THR HA H 4.36 0.01 1 655 191 THR N N 112.55 0.1 1 656 192 LYS H H 7.87 0.01 1 657 192 LYS N N 122.95 0.1 1 658 193 TYR H H 8.62 0.01 1 659 193 TYR HA H 5.46 0.01 1 660 193 TYR HB2 H 3.02 0.01 2 661 193 TYR HB3 H 2.51 0.01 2 662 193 TYR HD1 H 6.69 0.01 1 663 193 TYR HD2 H 6.69 0.01 1 664 193 TYR N N 125.25 0.1 1 665 194 ALA H H 8.57 0.01 1 666 194 ALA HA H 4.32 0.01 1 667 194 ALA HB H 1.32 0.01 1 669 196 VAL H H 9.63 0.01 1 670 196 VAL HA H 4.25 0.01 1 671 196 VAL HB H 2.36 0.01 1 672 196 VAL HG1 H 0.59 0.01 1 673 196 VAL HG2 H 0.59 0.01 1 674 196 VAL N N 131.05 0.1 1 675 197 ASP H H 8.76 0.01 1 676 197 ASP N N 123.95 0.1 1 677 198 GLY H H 8.47 0.01 1 678 198 GLY N N 111.75 0.1 1 679 199 THR H H 8.84 0.01 1 680 199 THR HA H 3.87 0.01 1 681 199 THR N N 111.75 0.1 1 682 200 LYS H H 6.44 0.01 1 683 200 LYS HA H 4.42 0.01 1 684 200 LYS HB2 H 1.64 0.01 2 686 202 VAL H H 8.23 0.01 1 687 202 VAL N N 122.45 0.1 1 688 203 ALA H H 8.85 0.01 1 689 203 ALA HA H 3.90 0.01 1 690 203 ALA HB H 1.38 0.01 1 691 203 ALA N N 118.15 0.1 1 692 204 GLU H H 7.43 0.01 1 693 204 GLU HA H 4.17 0.01 1 694 204 GLU N N 118.05 0.1 1 695 205 VAL H H 8.00 0.01 1 696 205 VAL HA H 3.73 0.01 1 697 205 VAL HB H 2.09 0.01 1 698 205 VAL HG1 H 1.03 0.01 2 699 205 VAL HG2 H 0.84 0.01 2 700 205 VAL N N 121.45 0.1 1 701 206 ARG H H 7.78 0.01 1 702 206 ARG N N 118.35 0.1 1 703 207 ALA H H 7.26 0.01 1 704 207 ALA HA H 4.15 0.01 1 705 207 ALA HB H 1.50 0.01 1 706 207 ALA N N 120.05 0.1 1 707 208 ASP H H 8.08 0.01 1 708 208 ASP HA H 4.42 0.01 1 709 208 ASP HB2 H 3.00 0.01 2 710 208 ASP HB3 H 2.50 0.01 2 711 208 ASP N N 120.85 0.1 1 712 209 LEU H H 8.38 0.01 1 713 209 LEU HA H 3.93 0.01 1 714 209 LEU HB2 H 2.26 0.01 2 715 209 LEU N N 120.65 0.1 1 716 210 GLU H H 8.31 0.01 1 717 210 GLU HA H 4.23 0.01 1 718 210 GLU HB2 H 2.23 0.01 2 719 210 GLU HB3 H 2.05 0.01 2 720 210 GLU N N 119.05 0.1 1 721 211 LYS H H 7.50 0.01 1 722 211 LYS HA H 4.09 0.01 1 723 211 LYS HB2 H 1.99 0.01 1 724 211 LYS HB3 H 1.99 0.01 1 725 211 LYS N N 117.75 0.1 1 726 212 ILE H H 7.37 0.01 1 727 212 ILE HA H 3.71 0.01 1 728 212 ILE HB H 1.66 0.01 1 729 212 ILE N N 118.95 0.1 1 730 213 LEU H H 7.99 0.01 1 731 213 LEU HA H 3.68 0.01 1 732 213 LEU HB2 H 1.80 0.01 2 733 213 LEU HG H 1.33 0.01 1 734 213 LEU HD1 H -0.08 0.01 1 735 213 LEU HD2 H 0.48 0.01 1 736 213 LEU N N 117.25 0.1 1 737 214 GLY H H 7.70 0.01 1 738 214 GLY HA2 H 4.02 0.01 2 739 214 GLY HA3 H 3.70 0.01 2 stop_ save_