data_4985 #Corrected using PDB structure: 1YKGA # #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 # 49 Y HA 4.20 4.95 # 64 T HA 3.96 5.15 # 67 Q HA 2.79 4.57 #103 D HA 5.61 4.85 #109 F HA 5.17 4.39 #110 C HA 4.72 3.86 #138 Y HA 4.72 3.89 #142 A HA 4.08 3.16 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 38 K CB 28.36 38.04 #104 T CB 61.46 68.74 #110 C CB 24.86 29.96 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 44 V N 128.68 118.64 #149 V N 122.28 112.23 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 22 N H 11.00 7.69 # 23 A H 11.65 7.88 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 -0.01 0.06 0.08 -0.52 0.06 # #bmr4985.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4985.str file): #HA CA CB CO N HN #N/A +0.02 +0.02 +0.08 -0.52 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.14 +/-0.16 +/-0.12 +/-0.33 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.787 0.961 0.992 0.837 0.810 0.483 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.175 0.828 0.916 0.741 1.936 0.387 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: 1H, 13C, and 15N assignment of the flavodoxin-like domain of the Escherichia coli sulfite reductase ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sibille Nathalie . . 2 Coves Jacques . . 3 Marion Dominique . . 4 Brutscher Bernhard . . 5 Bersch Beate . . stop_ _BMRB_accession_number 4985 _BMRB_flat_file_name bmr4985.str _Entry_type new _Submission_date 2001-04-06 _Accession_date 2001-04-07 _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' 870 '15N chemical shifts' 166 '13C chemical shifts' 663 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: 1H, 13C, and 15N assignment of the flavodoxin-like domain of the Escherichia coli sulfite reductase ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sibille Nathalie . . 2 Coves Jacques . . 3 Marion Dominique . . 4 Brutscher Bernhard . . 5 Bersch Beate . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 21 _Journal_issue 1 _Page_first 71 _Page_last 72 _Year 2001 loop_ _Keyword "sulfite reductase" "flavoprotein" "electron transfer" "NMR resonance assignment" stop_ save_ ################################## # Molecular system description # ################################## save_system_SiR-FP18 _Saveframe_category molecular_system _Mol_system_name "flavodoxin-like domain of the Escherichia coli sulfite reductase" _Abbreviation_common SiR-FP18 _Enzyme_commission_number 1.8.1.2. loop_ _Mol_system_component_name _Mol_label "flavodoxin-like domain" $SiR-FP18 "flavin mononucleotide" $FMN stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function "NADPH dependent sulfite reduction" "electron transfer" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1DDI ? "the flavodoxin-like domain studied here was absent from the electron density mao" PDB 1DDG ? "the flavodoxin-like domain studied here was absent from the electron density mao" stop_ save_ ######################## # Monomeric polymers # ######################## save_SiR-FP18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Sulfite reductase flavodoxin-like domain" _Name_variant . _Abbreviation_common SiR-FP18 _Molecular_mass 17870 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 167 _Mol_residue_sequence ; ATPAPAAEMPGITIISASQT GNARRVAEALRDDLLAAKLN VKLVNAGDYKFKQIASEKLL IVVTSTQGEGEPPEEAVALH KFLFSKKAPKLENTAFAVFS LGDTSYEFFCQSGKDFDSKL AELGGERLLDRVDADVEYQA AASEWRARVVDALKSRAPVA APSQSVA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 52 ALA 2 53 THR 3 54 PRO 4 55 ALA 5 56 PRO 6 57 ALA 7 58 ALA 8 59 GLU 9 60 MET 10 61 PRO 11 62 GLY 12 63 ILE 13 64 THR 14 65 ILE 15 66 ILE 16 67 SER 17 68 ALA 18 69 SER 19 70 GLN 20 71 THR 21 72 GLY 22 73 ASN 23 74 ALA 24 75 ARG 25 76 ARG 26 77 VAL 27 78 ALA 28 79 GLU 29 80 ALA 30 81 LEU 31 82 ARG 32 83 ASP 33 84 ASP 34 85 LEU 35 86 LEU 36 87 ALA 37 88 ALA 38 89 LYS 39 90 LEU 40 91 ASN 41 92 VAL 42 93 LYS 43 94 LEU 44 95 VAL 45 96 ASN 46 97 ALA 47 98 GLY 48 99 ASP 49 100 TYR 50 101 LYS 51 102 PHE 52 103 LYS 53 104 GLN 54 105 ILE 55 106 ALA 56 107 SER 57 108 GLU 58 109 LYS 59 110 LEU 60 111 LEU 61 112 ILE 62 113 VAL 63 114 VAL 64 115 THR 65 116 SER 66 117 THR 67 118 GLN 68 119 GLY 69 120 GLU 70 121 GLY 71 122 GLU 72 123 PRO 73 124 PRO 74 125 GLU 75 126 GLU 76 127 ALA 77 128 VAL 78 129 ALA 79 130 LEU 80 131 HIS 81 132 LYS 82 133 PHE 83 134 LEU 84 135 PHE 85 136 SER 86 137 LYS 87 138 LYS 88 139 ALA 89 140 PRO 90 141 LYS 91 142 LEU 92 143 GLU 93 144 ASN 94 145 THR 95 146 ALA 96 147 PHE 97 148 ALA 98 149 VAL 99 150 PHE 100 151 SER 101 152 LEU 102 153 GLY 103 154 ASP 104 155 THR 105 156 SER 106 157 TYR 107 158 GLU 108 159 PHE 109 160 PHE 110 161 CYS 111 162 GLN 112 163 SER 113 164 GLY 114 165 LYS 115 166 ASP 116 167 PHE 117 168 ASP 118 169 SER 119 170 LYS 120 171 LEU 121 172 ALA 122 173 GLU 123 174 LEU 124 175 GLY 125 176 GLY 126 177 GLU 127 178 ARG 128 179 LEU 129 180 LEU 130 181 ASP 131 182 ARG 132 183 VAL 133 184 ASP 134 185 ALA 135 186 ASP 136 187 VAL 137 188 GLU 138 189 TYR 139 190 GLN 140 191 ALA 141 192 ALA 142 193 ALA 143 194 SER 144 195 GLU 145 196 TRP 146 197 ARG 147 198 ALA 148 199 ARG 149 200 VAL 150 201 VAL 151 202 ASP 152 203 ALA 153 204 LEU 154 205 LYS 155 206 SER 156 207 ARG 157 208 ALA 158 209 PRO 159 210 VAL 160 211 ALA 161 212 ALA 162 213 PRO 163 214 SER 164 215 GLN 165 216 SER 166 217 VAL 167 218 ALA 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 DBJ BAB37042.1 "sulfite reductase (NADPH beta subunit[Escherichia coli O157:H7]" 27.88 599 99 99 10e-87 GenBank AAA23650.1 "NADPH-sulfite reducatase flavoproteincomponent" 27.88 599 100 100 1e-87 GenBank AAA69274.1 "sulfite reductase (NADPH) flavoproteinbeta subunit" 27.88 599 99 100 4e-87 GenBank AAC75806.1 "sulfite reductase (NADPH), flavoproteinbeta subunit; sulfite reductase, beta (flavoprotein)subunit [Escherichia coli K12]" 27.88 599 99 100 4e-87 GenBank AAN81772.1 "Sulfite reductase [NADPH] flavoproteinalpha-component [Escherichia coli CFT073]" 27.88 599 99 100 4e-87 GenBank AAG57872.1 "sulfite reductase (NADPH), flavoproteinbeta subunit [Escherichia coli O157:H7 EDL933]" 27.88 599 99 99 10e-87 PIR H65057 "sulfite reductase (NADPH2) (EC 1.8.1.2)flavoprotein beta chain - Escherichia coli (strain K-12)" 27.88 599 99 100 4e-87 PIR C91081 "sulfite reductase (NADPH) beta subunit[imported] - Escherichia coli (strain O157:H7, substrainRIMD 0509952)" 27.88 599 99 99 10e-87 PIR D85926 "sulfite reductase (NADPH) beta subunit[imported] - Escherichia coli (strain O157:H7, substrainEDL933)" 27.88 599 99 99 10e-87 REF NP_417244.1 "sulfite reductase (NADPH),flavoprotein beta subunit; sulfite reductase, beta(flavoprotein) subunit [Escherichia coli K12]" 27.88 599 99 100 4e-87 REF NP_755202.1 "Sulfite reductase [NADPH] flavoproteinalpha-component [Escherichia coli CFT073]" 27.88 599 99 100 4e-87 REF NP_289314.1 "sulfite reductase (NADPH),flavoprotein beta subunit [Escherichia coli O157:H7EDL933]" 27.88 599 99 99 10e-87 REF NP_311646.1 "sulfite reductase (NADPH beta subunit[Escherichia coli O157:H7]" 27.88 599 99 99 10e-87 REF NP_708562.1 "sulfite reductase [NADPH] flavoproteinalpha-component (SIR-FP) [Shigella flexneri 2a str. 301]" 27.88 599 99 100 3e-86 SWISS-PROT P38038 "CYSJ_ECOLI Sulfite reductase [NADPH]flavoprotein alpha-component (SIR-FP)" 27.88 599 100 100 1e-87 stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type non-polymer _Name_common 'FLAVIN MONONUCLEOTIDE' _Abbreviation_common FMN _Name_IUPAC . _BMRB_code FMN _PDB_code FMN _Mol_empirical_formula 'C17 H21 N4 O9 P1' _Mol_paramagnetic no _Details . loop_ _Synonym 'RIBOFLAVIN MONOPHOSPHATE' stop_ loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N ? 0 ? ? C2 C2 C ? 0 ? ? O2 O2 O ? 0 ? ? N3 N3 N ? 0 ? ? C4 C4 C ? 0 ? ? O4 O4 O ? 0 ? ? C4A C4A C ? 0 ? ? N5 N5 N ? 0 ? ? C5A C5A C ? 0 ? ? C6 C6 C ? 0 ? ? C7 C7 C ? 0 ? ? C7M C7M C ? 0 ? ? C8 C8 C ? 0 ? ? C8M C8M C ? 0 ? ? C9 C9 C ? 0 ? ? C9A C9A C ? 0 ? ? N10 N10 N ? 0 ? ? C10 C10 C ? 0 ? ? C1* C1* C ? 0 ? ? C2* C2* C ? 0 ? ? O2* O2* O ? 0 ? ? C3* C3* C ? 0 ? ? O3* O3* O ? 0 ? ? C4* C4* C ? 0 ? ? O4* O4* O ? 0 ? ? C5* C5* C ? 0 ? ? O5* O5* O ? 0 ? ? P P P ? 0 ? ? O1P O1P O ? 0 ? ? O2P O2P O ? 0 ? ? O3P O3P O ? 0 ? ? HN3 HN3 H ? 0 ? ? H6 H6 H ? 0 ? ? 1HM7 1HM7 H ? 0 ? ? 2HM7 2HM7 H ? 0 ? ? 3HM7 3HM7 H ? 0 ? ? 1HM8 1HM8 H ? 0 ? ? 2HM8 2HM8 H ? 0 ? ? 3HM8 3HM8 H ? 0 ? ? H9 H9 H ? 0 ? ? 1H1* 1H1* H ? 0 ? ? 2H1* 2H1* H ? 0 ? ? H2* H2* H ? 0 ? ? *HO2 *HO2 H ? 0 ? ? H3* H3* H ? 0 ? ? *HO3 *HO3 H ? 0 ? ? H4* H4* H ? 0 ? ? *HO4 *HO4 H ? 0 ? ? 1H5* 1H5* H ? 0 ? ? 2H5* 2H5* H ? 0 ? ? 2HOP 2HOP H ? 0 ? ? 3HOP 3HOP H ? 0 ? ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 N1 C2 DOUB N1 C10 N1 C10 DOUB C2 O2 C2 O2 SING C2 N3 C2 N3 SING N3 C4 N3 C4 SING N3 HN3 N3 HN3 DOUB C4 O4 C4 O4 SING C4 C4A C4 C4A DOUB C4A N5 C4A N5 SING C4A C10 C4A C10 SING N5 C5A N5 C5A DOUB C5A C6 C5A C6 SING C5A C9A C5A C9A SING C6 C7 C6 C7 SING C6 H6 C6 H6 SING C7 C7M C7 C7M DOUB C7 C8 C7 C8 SING C7M 1HM7 C7M 1HM7 SING C7M 2HM7 C7M 2HM7 SING C7M 3HM7 C7M 3HM7 SING C8 C8M C8 C8M SING C8 C9 C8 C9 SING C8M 1HM8 C8M 1HM8 SING C8M 2HM8 C8M 2HM8 SING C8M 3HM8 C8M 3HM8 DOUB C9 C9A C9 C9A SING C9 H9 C9 H9 SING C9A N10 C9A N10 SING N10 C10 N10 C10 SING N10 C1* N10 C1* SING C1* C2* C1* C2* SING C1* 1H1* C1* 1H1* SING C1* 2H1* C1* 2H1* SING C2* O2* C2* O2* SING C2* C3* C2* C3* SING C2* H2* C2* H2* SING O2* *HO2 O2* *HO2 SING C3* O3* C3* O3* SING C3* C4* C3* C4* SING C3* H3* C3* H3* SING O3* *HO3 O3* *HO3 SING C4* O4* C4* O4* SING C4* C5* C4* C5* SING C4* H4* C4* H4* SING O4* *HO4 O4* *HO4 SING C5* O5* C5* O5* SING C5* 1H5* C5* 1H5* SING C5* 2H5* C5* 2H5* SING O5* P O5* P DOUB P O1P P O1P SING P O2P P O2P SING P O3P P O3P SING O2P 2HOP O2P 2HOP SING O3P 3HOP O3P 3HOP stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $SiR-FP18 'Escherichia coli' 562 Eubacteria . Escherichia coli cytoplasm 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 _Vendor_name _Details $SiR-FP18 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pET-30c . . $FMN vendor . . . . . . Sigma ; Aproximately 30% of the purified potein contained natural FMN. After purification, the protein was partially reconstituted with commercial FMN (ca 70%) ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C/15N/2H _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SiR-FP18 1.4 mM "[U-98% 15N; U-98% 13C; U-77% 2H]" $FMN 1.54 mM . "potassium phosphate" 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_13C/15N _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SiR-FP18 1.8 mM "[U-98% 15N; U-98% 13C]" $FMN 1.98 mM . "potassium phosphate" 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_13C/15N(D2O) _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SiR-FP18 1.8 mM "[U-98% 15N; U-98% 13C]" $FMN 1.98 mM . "potassium phosphate" 100 mM . D2O 100 % . stop_ save_ save_15N _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SiR-FP18 1.3 mM "[U-98% 13C]" $FMN 1.43 mM . "potassium phosphate" 100 mM . H2O 90 % . D2O 10 % . 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 ; 1H-15N HSQC HNCO MQ-HNCOCA MQ-COHNCA HN(CA)CO HN(CA)CB HN(COCA)CB 15N NOESY-HSQC 15N TOCSY-HSQC (H)C(CO)NH-TOCSY H(CCO)NH-TOCSY (H)CCH-TOCSY ; save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . 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_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $13C/15N/2H $13C/15N $13C/15N(D2O) $15N stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "flavodoxin-like domain" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 PRO C C 176.18 0.2 1 2 3 PRO CA C 63.22 0.2 1 3 3 PRO CB C 32.02 0.2 1 4 3 PRO CD C 51.32 0.2 1 5 3 PRO CG C 27.32 0.2 1 6 4 ALA C C 175.68 0.2 1 7 4 ALA CA C 52.02 0.2 1 8 4 ALA CB C 18.32 0.2 1 9 4 ALA H H 8.32 0.02 1 10 4 ALA N N 125.18 0.2 1 11 5 PRO C C 176.78 0.2 1 12 5 PRO CA C 63.02 0.2 1 13 5 PRO CB C 32.02 0.2 1 14 5 PRO CD C 50.62 0.2 1 15 5 PRO CG C 27.32 0.2 1 16 5 PRO HA H 4.38 0.05 1 17 5 PRO HB2 H 1.88 0.05 1 18 5 PRO HB3 H 1.88 0.05 1 19 5 PRO HD2 H 3.77 0.05 1 20 5 PRO HD3 H 3.77 0.05 1 21 5 PRO HG2 H 1.44 0.05 1 22 5 PRO HG3 H 1.44 0.05 1 23 6 ALA C C 177.48 0.2 1 24 6 ALA CA C 52.12 0.2 1 25 6 ALA CB C 19.22 0.2 1 26 6 ALA H H 8.27 0.02 1 27 6 ALA HA H 4.30 0.05 1 28 6 ALA HB H 1.40 0.05 1 29 6 ALA N N 123.48 0.2 1 30 7 ALA C C 177.48 0.2 1 31 7 ALA CA C 51.92 0.2 1 32 7 ALA CB C 19.52 0.2 1 33 7 ALA H H 8.17 0.02 1 34 7 ALA HA H 4.29 0.05 1 35 7 ALA HB H 1.35 0.05 1 36 7 ALA N N 122.28 0.2 1 37 8 GLU C C 176.18 0.2 1 38 8 GLU CA C 56.02 0.2 1 39 8 GLU CB C 31.22 0.2 1 40 8 GLU CG C 36.32 0.2 1 41 8 GLU H H 8.18 0.02 1 42 8 GLU HA H 4.29 0.05 1 43 8 GLU HB2 H 1.88 0.05 2 44 8 GLU HB3 H 2.00 0.05 2 45 8 GLU HG2 H 2.21 0.05 2 46 8 GLU HG3 H 2.31 0.05 2 48 9 MET C C 174.18 0.2 1 49 9 MET CA C 52.92 0.2 1 51 9 MET CG C 33.02 0.2 1 52 9 MET H H 8.40 0.02 1 53 9 MET HA H 4.75 0.05 1 54 9 MET HB2 H 2.62 0.05 2 55 9 MET HB3 H 2.67 0.05 2 56 9 MET HG2 H 1.97 0.05 2 57 9 MET HG3 H 2.09 0.05 2 58 9 MET N N 122.78 0.2 1 59 10 PRO C C 176.28 0.2 1 60 10 PRO CA C 63.02 0.2 1 61 10 PRO CB C 32.42 0.2 1 62 10 PRO CD C 50.92 0.2 1 63 10 PRO CG C 27.32 0.2 1 64 10 PRO HA H 4.45 0.05 1 65 10 PRO HB2 H 1.89 0.05 2 66 10 PRO HB3 H 2.27 0.05 2 67 10 PRO HD2 H 3.77 0.05 2 68 10 PRO HD3 H 3.88 0.05 2 69 10 PRO HG2 H 1.44 0.05 2 70 10 PRO HG3 H 2.01 0.05 2 71 11 GLY C C 172.98 0.2 1 72 11 GLY CA C 45.62 0.2 1 73 11 GLY H H 8.22 0.02 1 74 11 GLY HA2 H 3.65 0.05 2 75 11 GLY HA3 H 4.17 0.05 2 76 11 GLY N N 107.28 0.2 1 77 12 ILE C C 175.38 0.2 1 78 12 ILE CA C 60.92 0.2 1 79 12 ILE CB C 41.02 0.2 1 80 12 ILE CD1 C 17.62 0.2 1 81 12 ILE CG1 C 29.12 0.2 1 82 12 ILE CG2 C 18.52 0.2 1 83 12 ILE H H 8.19 0.02 1 84 12 ILE HA H 4.55 0.05 1 85 12 ILE HB H 1.62 0.05 1 86 12 ILE HD1 H 0.86 0.05 1 87 12 ILE HG12 H 0.97 0.05 2 88 12 ILE HG13 H 1.68 0.05 2 89 12 ILE HG2 H 0.65 0.05 1 90 12 ILE N N 122.68 0.2 1 91 13 THR C C 172.88 0.2 1 92 13 THR CA C 61.52 0.2 1 93 13 THR CB C 70.02 0.2 1 94 13 THR CG2 C 22.92 0.2 1 95 13 THR H H 8.74 0.02 1 96 13 THR HA H 4.95 0.05 1 97 13 THR HB H 3.85 0.05 1 98 13 THR HG2 H 0.97 0.05 1 99 13 THR N N 126.58 0.2 1 100 14 ILE C C 174.38 0.2 1 101 14 ILE CA C 59.12 0.2 1 102 14 ILE CB C 40.52 0.2 1 103 14 ILE CD1 C 15.42 0.2 1 104 14 ILE CG1 C 26.52 0.2 1 105 14 ILE CG2 C 18.22 0.2 1 106 14 ILE H H 8.99 0.02 1 107 14 ILE HA H 4.95 0.05 1 108 14 ILE HB H 1.62 0.05 1 109 14 ILE HD1 H 0.69 0.05 1 110 14 ILE HG12 H 1.51 0.05 1 111 14 ILE HG13 H 1.51 0.05 1 112 14 ILE HG2 H 0.71 0.05 1 113 14 ILE N N 125.88 0.2 1 114 15 ILE C C 174.88 0.2 1 115 15 ILE CA C 59.22 0.2 1 116 15 ILE CB C 39.72 0.2 1 117 15 ILE CD1 C 12.82 0.2 1 118 15 ILE CG1 C 27.22 0.2 1 119 15 ILE CG2 C 16.32 0.2 1 120 15 ILE H H 9.30 0.02 1 121 15 ILE HA H 4.91 0.05 1 122 15 ILE HB H 1.38 0.05 1 123 15 ILE HG12 H 0.24 0.05 2 124 15 ILE HG13 H 1.09 0.05 2 125 15 ILE HG2 H 0.39 0.05 1 126 15 ILE N N 125.58 0.2 1 127 16 SER C C 172.88 0.2 1 128 16 SER CA C 56.02 0.2 1 129 16 SER CB C 64.62 0.2 1 130 16 SER H H 7.98 0.02 1 131 16 SER HA H 4.97 0.05 1 132 16 SER HB2 H 3.23 0.05 2 133 16 SER HB3 H 3.71 0.05 2 134 16 SER N N 118.88 0.2 1 135 17 ALA C C 174.28 0.2 1 136 17 ALA CA C 49.42 0.2 1 137 17 ALA CB C 21.02 0.2 1 138 17 ALA H H 8.81 0.02 1 139 17 ALA HA H 4.94 0.05 1 140 17 ALA HB H 1.17 0.05 1 141 17 ALA N N 130.78 0.2 1 142 18 SER C C 173.98 0.2 1 143 18 SER CA C 56.22 0.2 1 144 18 SER CB C 67.82 0.2 1 145 18 SER H H 9.77 0.02 1 146 18 SER HA H 4.93 0.05 1 147 18 SER HB2 H 3.38 0.05 2 148 18 SER HB3 H 3.48 0.05 2 149 18 SER N N 117.78 0.2 1 150 19 GLN C C 177.88 0.2 1 151 19 GLN CA C 57.12 0.2 1 153 19 GLN CG C 33.32 0.2 1 154 19 GLN H H 10.63 0.02 1 155 19 GLN HA H 4.55 0.05 1 156 19 GLN HB2 H 1.83 0.05 2 157 19 GLN HB3 H 2.23 0.05 2 158 19 GLN HG2 H 2.35 0.05 1 159 19 GLN HG3 H 2.35 0.05 1 160 19 GLN HE21 H 6.96 0.05 2 161 19 GLN HE22 H 7.44 0.05 2 162 19 GLN N N 132.08 0.2 1 163 19 GLN NE2 N 113.40 0.2 1 164 20 THR C C 175.18 0.2 1 165 20 THR CA C 59.92 0.2 1 166 20 THR CB C 68.22 0.2 1 167 20 THR CG2 C 23.12 0.2 1 168 20 THR H H 9.08 0.02 1 169 20 THR HA H 4.62 0.05 1 170 20 THR HB H 4.70 0.05 1 171 20 THR HG2 H 1.18 0.05 1 172 20 THR N N 108.68 0.2 1 173 21 GLY C C 175.68 0.2 1 174 21 GLY CA C 46.82 0.2 1 175 21 GLY H H 7.70 0.02 1 176 21 GLY HA2 H 3.58 0.05 2 177 21 GLY HA3 H 4.34 0.05 2 178 21 GLY N N 109.78 0.2 1 179 22 ASN C C 178.18 0.2 1 180 22 ASN CA C 57.22 0.2 1 181 22 ASN CB C 36.92 0.2 1 182 22 ASN H H 10.94 0.02 1 183 22 ASN HA H 4.28 0.05 1 184 22 ASN HB2 H 2.09 0.05 2 185 22 ASN HB3 H 3.32 0.05 2 186 22 ASN HD21 H 6.89 0.05 2 187 22 ASN HD22 H 7.46 0.05 2 188 22 ASN N N 128.08 0.2 1 189 22 ASN ND2 N 111.50 0.2 1 190 23 ALA C C 179.38 0.2 1 191 23 ALA CA C 54.42 0.2 1 192 23 ALA CB C 18.22 0.2 1 193 23 ALA H H 11.59 0.02 1 194 23 ALA HA H 3.54 0.05 1 195 23 ALA HB H 1.24 0.05 1 196 23 ALA N N 125.68 0.2 1 197 24 ARG C C 177.98 0.2 1 198 24 ARG CA C 57.82 0.2 1 199 24 ARG CB C 28.32 0.2 1 200 24 ARG CD C 42.32 0.2 1 201 24 ARG CG C 26.72 0.2 1 202 24 ARG H H 6.51 0.02 1 203 24 ARG HA H 4.29 0.05 1 204 24 ARG HB2 H 1.79 0.05 1 205 24 ARG HB3 H 1.79 0.05 1 206 24 ARG HD2 H 3.15 0.05 2 207 24 ARG HD3 H 3.23 0.05 2 208 24 ARG HG2 H 1.37 0.05 1 209 24 ARG HG3 H 1.37 0.05 1 210 24 ARG N N 113.78 0.2 1 211 25 ARG C C 180.98 0.2 1 212 25 ARG CA C 59.72 0.2 1 213 25 ARG CB C 30.12 0.2 1 214 25 ARG CD C 43.62 0.2 1 215 25 ARG CG C 28.42 0.2 1 216 25 ARG H H 7.88 0.02 1 217 25 ARG HA H 4.08 0.05 1 218 25 ARG HB2 H 1.97 0.05 2 219 25 ARG HB3 H 2.20 0.05 2 220 25 ARG HD2 H 3.26 0.05 2 221 25 ARG HD3 H 3.33 0.05 2 222 25 ARG HG2 H 1.79 0.05 2 223 25 ARG HG3 H 1.91 0.05 2 224 25 ARG N N 118.88 0.2 1 225 26 VAL C C 177.38 0.2 1 226 26 VAL CA C 66.92 0.2 1 227 26 VAL CB C 31.42 0.2 1 228 26 VAL CG1 C 23.12 0.2 2 229 26 VAL CG2 C 20.82 0.2 2 230 26 VAL H H 7.77 0.02 1 231 26 VAL HA H 3.62 0.05 1 232 26 VAL HB H 2.06 0.05 1 233 26 VAL HG1 H 0.97 0.05 1 234 26 VAL HG2 H 0.53 0.05 1 235 26 VAL N N 121.38 0.2 1 236 27 ALA C C 179.38 0.2 1 237 27 ALA CA C 55.82 0.2 1 238 27 ALA CB C 18.92 0.2 1 239 27 ALA H H 8.38 0.02 1 240 27 ALA HA H 4.11 0.05 1 241 27 ALA HB H 1.44 0.05 1 242 27 ALA N N 121.08 0.2 1 243 28 GLU C C 177.88 0.2 1 244 28 GLU CA C 59.72 0.2 1 245 28 GLU CB C 29.92 0.2 1 246 28 GLU CG C 37.72 0.2 1 247 28 GLU H H 8.68 0.02 1 248 28 GLU HA H 3.58 0.05 1 249 28 GLU HB2 H 1.98 0.05 2 250 28 GLU HB3 H 2.12 0.05 2 251 28 GLU HG2 H 1.97 0.05 2 252 28 GLU HG3 H 2.54 0.05 2 253 28 GLU N N 116.98 0.2 1 254 29 ALA C C 179.98 0.2 1 255 29 ALA CA C 54.92 0.2 1 256 29 ALA CB C 17.12 0.2 1 257 29 ALA H H 7.57 0.02 1 258 29 ALA HA H 4.16 0.05 1 259 29 ALA HB H 1.42 0.05 1 260 29 ALA N N 120.48 0.2 1 261 30 LEU C C 177.88 0.2 1 262 30 LEU CA C 57.62 0.2 1 263 30 LEU CB C 40.72 0.2 1 264 30 LEU CD1 C 27.52 0.2 2 265 30 LEU CD2 C 22.62 0.2 2 266 30 LEU CG C 27.52 0.2 1 267 30 LEU H H 8.12 0.02 1 268 30 LEU HA H 4.12 0.05 1 269 30 LEU HB2 H 2.00 0.05 1 270 30 LEU HB3 H 2.00 0.05 1 271 30 LEU HD1 H 0.83 0.05 1 272 30 LEU HD2 H 0.63 0.05 1 273 30 LEU HG H 1.41 0.05 1 274 30 LEU N N 117.58 0.2 1 275 31 ARG C C 177.68 0.2 1 276 31 ARG CA C 60.22 0.2 1 277 31 ARG CB C 28.22 0.2 1 278 31 ARG CD C 42.92 0.2 1 279 31 ARG CG C 25.32 0.2 1 280 31 ARG H H 8.48 0.02 1 281 31 ARG HA H 3.60 0.05 1 282 31 ARG HB2 H 1.78 0.05 1 283 31 ARG HB3 H 1.78 0.05 1 284 31 ARG HD2 H 3.25 0.05 2 285 31 ARG HD3 H 3.33 0.05 2 286 31 ARG HG2 H 1.47 0.05 2 287 31 ARG HG3 H 1.65 0.05 2 288 31 ARG N N 119.58 0.2 1 289 32 ASP C C 179.48 0.2 1 290 32 ASP CA C 57.72 0.2 1 291 32 ASP CB C 39.22 0.2 1 292 32 ASP H H 8.20 0.02 1 293 32 ASP HA H 4.34 0.05 1 294 32 ASP HB2 H 2.67 0.05 2 295 32 ASP HB3 H 2.88 0.05 2 296 32 ASP N N 118.88 0.2 1 297 33 ASP C C 179.58 0.2 1 298 33 ASP CA C 57.52 0.2 1 299 33 ASP CB C 41.02 0.2 1 300 33 ASP H H 8.33 0.02 1 301 33 ASP HA H 4.46 0.05 1 302 33 ASP HB2 H 2.41 0.05 2 303 33 ASP HB3 H 2.88 0.05 2 304 33 ASP N N 122.98 0.2 1 305 34 LEU C C 179.18 0.2 1 306 34 LEU CA C 57.92 0.2 1 307 34 LEU CB C 41.02 0.2 1 308 34 LEU CD1 C 26.62 0.2 2 309 34 LEU CG C 24.82 0.2 1 310 34 LEU H H 8.36 0.02 1 311 34 LEU HA H 3.99 0.05 1 312 34 LEU HB2 H 1.79 0.05 2 313 34 LEU HB3 H 2.02 0.05 2 314 34 LEU HD1 H 0.71 0.05 1 315 34 LEU HD2 H 0.71 0.05 1 316 34 LEU HG H 1.12 0.05 1 317 34 LEU N N 120.78 0.2 1 318 35 LEU C C 182.78 0.2 1 319 35 LEU CA C 57.82 0.2 1 320 35 LEU CB C 41.82 0.2 1 321 35 LEU CD1 C 26.02 0.2 2 322 35 LEU CD2 C 23.02 0.2 2 323 35 LEU CG C 26.02 0.2 1 324 35 LEU H H 8.69 0.02 1 325 35 LEU HA H 4.25 0.05 1 326 35 LEU HB2 H 1.45 0.05 2 327 35 LEU HB3 H 1.95 0.05 2 328 35 LEU HD1 H 0.92 0.05 1 329 35 LEU HD2 H 0.99 0.05 1 330 35 LEU HG H 1.45 0.05 1 331 35 LEU N N 120.38 0.2 1 332 36 ALA C C 178.78 0.2 1 333 36 ALA CA C 54.72 0.2 1 334 36 ALA CB C 17.62 0.2 1 335 36 ALA H H 8.09 0.02 1 336 36 ALA HA H 4.16 0.05 1 337 36 ALA HB H 1.53 0.05 1 338 36 ALA N N 122.98 0.2 1 339 37 ALA C C 175.18 0.2 1 340 37 ALA CA C 51.42 0.2 1 341 37 ALA CB C 18.22 0.2 1 342 37 ALA H H 7.22 0.02 1 343 37 ALA HA H 4.28 0.05 1 344 37 ALA HB H 1.41 0.05 1 345 37 ALA N N 119.08 0.2 1 346 38 LYS C C 175.58 0.2 1 347 38 LYS CA C 56.92 0.2 1 348 38 LYS CB C 28.32 0.2 1 349 38 LYS CD C 28.82 0.2 1 350 38 LYS CE C 42.42 0.2 1 351 38 LYS CG C 25.02 0.2 1 352 38 LYS H H 7.88 0.02 1 353 38 LYS HA H 3.85 0.05 1 354 38 LYS HB2 H 1.91 0.05 2 355 38 LYS HB3 H 2.21 0.05 2 356 38 LYS HD2 H 1.67 0.05 1 357 38 LYS HD3 H 1.67 0.05 1 358 38 LYS HE2 H 3.00 0.05 2 359 38 LYS HE3 H 3.05 0.05 2 360 38 LYS HG2 H 1.30 0.05 2 361 38 LYS HG3 H 1.36 0.05 2 362 38 LYS N N 111.68 0.2 1 363 39 LEU C C 175.98 0.2 1 364 39 LEU CA C 53.52 0.2 1 365 39 LEU CB C 42.62 0.2 1 366 39 LEU CD1 C 26.12 0.2 2 367 39 LEU CD2 C 23.22 0.2 2 368 39 LEU CG C 27.12 0.2 1 369 39 LEU H H 7.62 0.02 1 370 39 LEU HA H 4.55 0.05 1 371 39 LEU HB2 H 1.25 0.05 2 372 39 LEU HB3 H 1.41 0.05 2 373 39 LEU HD1 H 0.71 0.05 1 374 39 LEU HD2 H 0.80 0.05 1 375 39 LEU HG H 1.56 0.05 1 376 39 LEU N N 117.88 0.2 1 377 40 ASN C C 174.08 0.2 1 378 40 ASN CA C 53.12 0.2 1 379 40 ASN CB C 38.62 0.2 1 380 40 ASN H H 8.33 0.02 1 381 40 ASN HA H 4.72 0.05 1 382 40 ASN HB2 H 2.71 0.05 2 383 40 ASN HB3 H 2.88 0.05 2 384 40 ASN HD21 H 6.89 0.05 2 385 40 ASN HD22 H 7.46 0.05 2 386 40 ASN N N 118.58 0.2 1 387 40 ASN ND2 N 112.00 0.2 1 388 41 VAL C C 172.68 0.2 1 389 41 VAL CA C 58.62 0.2 1 390 41 VAL CB C 34.92 0.2 1 391 41 VAL CG1 C 23.42 0.2 2 392 41 VAL CG2 C 19.82 0.2 2 393 41 VAL H H 7.70 0.02 1 394 41 VAL HA H 5.27 0.05 1 395 41 VAL HB H 1.74 0.05 1 396 41 VAL HG1 H 0.78 0.05 1 397 41 VAL HG2 H 0.92 0.05 1 398 41 VAL N N 121.48 0.2 1 399 42 LYS C C 172.88 0.2 1 400 42 LYS CA C 54.92 0.2 1 401 42 LYS CB C 35.82 0.2 1 402 42 LYS CD C 29.42 0.2 1 403 42 LYS CE C 42.02 0.2 1 404 42 LYS CG C 24.52 0.2 1 405 42 LYS H H 8.69 0.02 1 406 42 LYS HA H 4.61 0.05 1 407 42 LYS HB2 H 1.78 0.05 2 408 42 LYS HB3 H 1.81 0.05 2 409 42 LYS HD2 H 1.64 0.05 2 410 42 LYS HD3 H 1.65 0.05 2 411 42 LYS HE2 H 2.97 0.05 2 412 42 LYS HE3 H 3.00 0.05 2 413 42 LYS HG2 H 1.36 0.05 2 414 42 LYS HG3 H 1.39 0.05 2 415 42 LYS N N 126.38 0.2 1 416 43 LEU C C 174.98 0.2 1 417 43 LEU CA C 53.72 0.2 1 418 43 LEU CB C 44.32 0.2 1 419 43 LEU CD1 C 27.22 0.2 2 420 43 LEU CD2 C 25.52 0.2 2 421 43 LEU CG C 28.12 0.2 1 422 43 LEU H H 8.71 0.02 1 423 43 LEU HA H 5.24 0.05 1 424 43 LEU HB2 H 0.95 0.05 2 425 43 LEU HB3 H 1.93 0.05 2 426 43 LEU HD1 H 0.74 0.05 1 427 43 LEU HD2 H 0.74 0.05 1 428 43 LEU HG H 1.35 0.05 1 429 43 LEU N N 125.78 0.2 1 430 44 VAL C C 174.38 0.2 1 431 44 VAL CA C 59.72 0.2 1 432 44 VAL CB C 35.82 0.2 1 433 44 VAL CG1 C 21.12 0.2 1 434 44 VAL CG2 C 21.12 0.2 1 435 44 VAL H H 9.59 0.02 1 436 44 VAL HA H 4.47 0.05 1 437 44 VAL HB H 1.91 0.05 1 438 44 VAL HG1 H 1.06 0.05 1 439 44 VAL HG2 H 0.95 0.05 1 440 44 VAL N N 128.68 0.2 1 441 45 ASN C C 178.08 0.2 1 442 45 ASN CA C 53.22 0.2 1 444 45 ASN H H 8.88 0.02 1 445 45 ASN HA H 5.14 0.05 1 446 45 ASN HB2 H 2.70 0.05 2 447 45 ASN HB3 H 3.79 0.05 2 448 45 ASN HD21 H 6.89 0.05 2 449 45 ASN HD22 H 7.46 0.05 2 450 45 ASN N N 123.08 0.2 1 451 45 ASN ND2 N 112.00 0.2 1 452 46 ALA C C 179.28 0.2 1 453 46 ALA CA C 55.42 0.2 1 454 46 ALA CB C 18.32 0.2 1 455 46 ALA H H 9.70 0.02 1 456 46 ALA HA H 3.85 0.05 1 457 46 ALA HB H 1.21 0.05 1 458 46 ALA N N 125.78 0.2 1 459 47 GLY C C 174.48 0.2 1 460 47 GLY CA C 47.22 0.2 1 461 47 GLY H H 9.18 0.02 1 462 47 GLY HA2 H 4.08 0.05 2 463 47 GLY HA3 H 4.30 0.05 2 464 47 GLY N N 103.18 0.2 1 465 48 ASP C C 175.98 0.2 1 466 48 ASP CA C 53.52 0.2 1 467 48 ASP CB C 43.02 0.2 1 468 48 ASP H H 7.75 0.02 1 469 48 ASP HA H 4.88 0.05 1 470 48 ASP HB2 H 2.65 0.05 2 471 48 ASP HB3 H 2.90 0.05 2 472 48 ASP N N 116.48 0.2 1 473 49 TYR C C 175.78 0.2 1 474 49 TYR CA C 58.72 0.2 1 475 49 TYR CB C 39.42 0.2 1 476 49 TYR H H 7.52 0.02 1 477 49 TYR HA H 4.23 0.05 1 478 49 TYR HB2 H 2.91 0.05 2 479 49 TYR HB3 H 3.03 0.05 2 480 49 TYR N N 121.68 0.2 1 481 50 LYS C C 175.58 0.2 1 482 50 LYS CA C 54.62 0.2 1 483 50 LYS CB C 28.92 0.2 1 484 50 LYS CD C 24.22 0.2 1 485 50 LYS CE C 42.32 0.2 1 486 50 LYS CG C 24.22 0.2 1 487 50 LYS H H 7.95 0.02 1 488 50 LYS HA H 3.96 0.05 1 489 50 LYS HB2 H 1.41 0.05 2 490 50 LYS HB3 H 1.47 0.05 2 491 50 LYS HD2 H 1.13 0.05 2 492 50 LYS HD3 H 1.29 0.05 2 493 50 LYS HE2 H 2.85 0.05 1 494 50 LYS HE3 H 2.85 0.05 1 495 50 LYS HG2 H 1.13 0.05 2 496 50 LYS HG3 H 1.29 0.05 2 497 50 LYS N N 129.58 0.2 1 498 51 PHE C C 176.08 0.2 1 499 51 PHE CA C 58.02 0.2 1 500 51 PHE CB C 38.52 0.2 1 501 51 PHE H H 6.64 0.02 1 502 51 PHE HA H 3.99 0.05 1 503 51 PHE HB2 H 2.74 0.05 2 504 51 PHE HB3 H 3.03 0.05 2 505 51 PHE N N 120.88 0.2 1 506 52 LYS C C 178.38 0.2 1 507 52 LYS CA C 59.02 0.2 1 508 52 LYS CB C 31.42 0.2 1 509 52 LYS CD C 29.22 0.2 1 510 52 LYS CE C 41.92 0.2 1 511 52 LYS CG C 25.92 0.2 1 512 52 LYS H H 7.95 0.02 1 513 52 LYS HA H 3.90 0.05 1 514 52 LYS HB2 H 1.48 0.05 2 515 52 LYS HB3 H 1.68 0.05 2 516 52 LYS HD2 H 1.53 0.05 1 517 52 LYS HD3 H 1.53 0.05 1 518 52 LYS HE2 H 2.83 0.05 2 519 52 LYS HE3 H 2.88 0.05 2 520 52 LYS HG2 H 1.09 0.05 1 521 52 LYS HG3 H 1.09 0.05 1 522 52 LYS N N 118.78 0.2 1 523 53 GLN C C 177.68 0.2 1 524 53 GLN CA C 55.52 0.2 1 525 53 GLN CB C 28.62 0.2 1 526 53 GLN CG C 34.12 0.2 1 527 53 GLN H H 7.60 0.02 1 528 53 GLN HA H 4.52 0.05 1 529 53 GLN HB2 H 1.91 0.05 2 530 53 GLN HB3 H 2.21 0.05 2 531 53 GLN HG2 H 2.21 0.05 1 532 53 GLN HG3 H 2.21 0.05 1 533 53 GLN HE21 H 6.70 0.05 2 534 53 GLN HE22 H 7.32 0.05 2 535 53 GLN N N 115.48 0.2 1 536 53 GLN NE2 N 111.40 0.2 1 537 54 ILE C C 174.78 0.2 1 538 54 ILE CA C 64.62 0.2 1 539 54 ILE CB C 39.02 0.2 1 540 54 ILE CD1 C 13.92 0.2 1 541 54 ILE CG1 C 28.32 0.2 1 542 54 ILE CG2 C 16.72 0.2 1 543 54 ILE H H 7.62 0.02 1 544 54 ILE HA H 4.46 0.05 1 545 54 ILE HB H 2.32 0.05 1 546 54 ILE HD1 H 0.89 0.05 1 547 54 ILE HG12 H 1.30 0.05 2 548 54 ILE HG13 H 1.95 0.05 2 549 54 ILE HG2 H 1.15 0.05 1 550 54 ILE N N 121.68 0.2 1 551 55 ALA C C 178.98 0.2 1 552 55 ALA CA C 53.22 0.2 1 553 55 ALA CB C 18.32 0.2 1 554 55 ALA H H 8.18 0.02 1 555 55 ALA HA H 4.22 0.05 1 556 55 ALA HB H 1.47 0.05 1 557 55 ALA N N 119.08 0.2 1 558 56 SER C C 174.78 0.2 1 559 56 SER CA C 59.12 0.2 1 560 56 SER CB C 64.02 0.2 1 561 56 SER H H 8.11 0.02 1 562 56 SER HA H 4.43 0.05 1 563 56 SER HB2 H 4.00 0.05 1 564 56 SER HB3 H 4.00 0.05 1 565 56 SER N N 111.88 0.2 1 566 57 GLU C C 176.28 0.2 1 567 57 GLU CA C 55.92 0.2 1 568 57 GLU CB C 28.82 0.2 1 569 57 GLU CG C 34.52 0.2 1 570 57 GLU H H 7.76 0.02 1 571 57 GLU HA H 4.39 0.05 1 572 57 GLU HB2 H 2.09 0.05 2 573 57 GLU HB3 H 2.29 0.05 2 574 57 GLU HG2 H 2.48 0.05 2 575 57 GLU HG3 H 2.66 0.05 2 576 57 GLU N N 120.38 0.2 1 577 58 LYS C C 178.28 0.2 1 578 58 LYS CA C 57.12 0.2 1 579 58 LYS CB C 34.32 0.2 1 580 58 LYS CD C 28.62 0.2 1 581 58 LYS CE C 42.52 0.2 1 582 58 LYS CG C 25.52 0.2 1 583 58 LYS H H 8.73 0.02 1 584 58 LYS HA H 5.07 0.05 1 585 58 LYS HB2 H 1.88 0.05 2 586 58 LYS HB3 H 2.00 0.05 2 587 58 LYS HD2 H 1.68 0.05 1 588 58 LYS HD3 H 1.68 0.05 1 589 58 LYS HE2 H 3.06 0.05 1 590 58 LYS HE3 H 3.06 0.05 1 591 58 LYS HG2 H 1.65 0.05 1 592 58 LYS HG3 H 1.65 0.05 1 593 58 LYS N N 123.08 0.2 1 594 59 LEU C C 173.18 0.2 1 595 59 LEU CA C 54.42 0.2 1 596 59 LEU CB C 45.62 0.2 1 597 59 LEU CD1 C 26.32 0.2 2 598 59 LEU CD2 C 24.42 0.2 2 599 59 LEU CG C 27.32 0.2 1 600 59 LEU H H 8.31 0.02 1 601 59 LEU HA H 5.16 0.05 1 602 59 LEU HB2 H 1.10 0.05 2 603 59 LEU HB3 H 2.06 0.05 2 604 59 LEU HD1 H 0.83 0.05 1 605 59 LEU HD2 H 0.92 0.05 1 606 59 LEU HG H 1.52 0.05 1 607 59 LEU N N 122.68 0.2 1 608 60 LEU C C 173.68 0.2 1 609 60 LEU CA C 52.92 0.2 1 610 60 LEU CB C 47.12 0.2 1 611 60 LEU CD1 C 26.02 0.2 2 612 60 LEU CD2 C 23.22 0.2 2 613 60 LEU CG C 27.02 0.2 1 614 60 LEU H H 8.93 0.02 1 615 60 LEU HA H 5.25 0.05 1 616 60 LEU HB2 H 1.00 0.05 2 617 60 LEU HB3 H 1.77 0.05 2 618 60 LEU HD1 H 0.65 0.05 1 619 60 LEU HD2 H 0.69 0.05 1 620 60 LEU HG H 1.25 0.05 1 621 60 LEU N N 125.58 0.2 1 622 61 ILE C C 174.78 0.2 1 623 61 ILE CA C 57.42 0.2 1 624 61 ILE CB C 38.72 0.2 1 625 61 ILE CD1 C 11.52 0.2 1 626 61 ILE CG1 C 27.02 0.2 1 627 61 ILE CG2 C 18.42 0.2 1 628 61 ILE H H 9.18 0.02 1 629 61 ILE HA H 5.26 0.05 1 630 61 ILE HB H 1.89 0.05 1 631 61 ILE HD1 H 0.66 0.05 1 632 61 ILE HG12 H 1.12 0.05 2 633 61 ILE HG13 H 1.32 0.05 2 634 61 ILE HG2 H 1.04 0.05 1 635 61 ILE N N 125.78 0.2 1 636 62 VAL C C 173.68 0.2 1 637 62 VAL CA C 61.22 0.2 1 638 62 VAL CB C 34.32 0.2 1 639 62 VAL CG1 C 19.82 0.2 1 640 62 VAL CG2 C 19.82 0.2 1 641 62 VAL H H 8.87 0.02 1 642 62 VAL HA H 4.64 0.05 1 643 62 VAL HB H 1.85 0.05 1 644 62 VAL HG1 H 0.54 0.05 1 645 62 VAL HG2 H 0.19 0.05 1 646 62 VAL N N 125.58 0.2 1 647 63 VAL C C 174.28 0.2 1 648 63 VAL CA C 60.92 0.2 1 649 63 VAL CB C 32.72 0.2 1 650 63 VAL CG1 C 22.12 0.2 2 651 63 VAL CG2 C 20.82 0.2 2 652 63 VAL H H 8.65 0.02 1 653 63 VAL HA H 5.05 0.05 1 654 63 VAL HB H 2.00 0.05 1 655 63 VAL HG1 H 0.94 0.05 1 656 63 VAL HG2 H 0.94 0.05 1 657 63 VAL N N 127.18 0.2 1 658 64 THR C C 172.88 0.2 1 659 64 THR CA C 57.62 0.2 1 660 64 THR CB C 70.82 0.2 1 661 64 THR CG2 C 19.82 0.2 1 662 64 THR H H 8.35 0.02 1 663 64 THR HA H 3.99 0.05 1 664 64 THR HB H 3.44 0.05 1 665 64 THR HG2 H 0.97 0.05 1 666 64 THR N N 116.68 0.2 1 667 65 SER C C 174.28 0.2 1 668 65 SER CA C 56.82 0.2 1 669 65 SER CB C 65.62 0.2 1 670 65 SER H H 7.94 0.02 1 671 65 SER HA H 5.58 0.05 1 672 65 SER HB2 H 4.04 0.05 2 673 65 SER HB3 H 4.38 0.05 2 674 65 SER N N 123.68 0.2 1 675 66 THR C C 172.78 0.2 1 676 66 THR CA C 62.72 0.2 1 678 66 THR CG2 C 22.82 0.2 1 679 66 THR H H 6.43 0.02 1 680 66 THR HA H 4.31 0.05 1 681 66 THR HB H 3.50 0.05 1 682 66 THR HG2 H 1.29 0.05 1 683 66 THR N N 109.98 0.2 1 684 67 GLN C C 172.58 0.2 1 685 67 GLN CA C 52.72 0.2 1 686 67 GLN CB C 28.82 0.2 1 687 67 GLN CG C 33.82 0.2 1 688 67 GLN H H 8.94 0.02 1 689 67 GLN HA H 2.82 0.05 1 690 67 GLN HB2 H 1.91 0.05 1 691 67 GLN HB3 H 1.91 0.05 1 692 67 GLN HG2 H 1.45 0.05 2 693 67 GLN HG3 H 1.98 0.05 2 694 67 GLN HE21 H 6.54 0.05 2 695 67 GLN HE22 H 8.34 0.05 2 696 67 GLN N N 126.78 0.2 1 697 67 GLN NE2 N 114.40 0.2 1 698 68 GLY C C 175.38 0.2 1 699 68 GLY CA C 47.22 0.2 1 700 68 GLY H H 7.60 0.02 1 701 68 GLY HA2 H 3.86 0.05 2 702 68 GLY HA3 H 4.51 0.05 2 703 68 GLY N N 102.18 0.2 1 704 69 GLU C C 175.98 0.2 1 705 69 GLU CA C 56.82 0.2 1 706 69 GLU CB C 27.02 0.2 1 707 69 GLU CG C 36.62 0.2 1 708 69 GLU H H 9.44 0.02 1 709 69 GLU HA H 4.08 0.05 1 710 69 GLU HB2 H 2.18 0.05 2 711 69 GLU HB3 H 2.23 0.05 2 712 69 GLU HG2 H 2.23 0.05 2 713 69 GLU HG3 H 2.32 0.05 2 714 69 GLU N N 117.98 0.2 1 717 70 GLY H H 8.20 0.02 1 718 70 GLY HA2 H 3.44 0.05 2 719 70 GLY HA3 H 3.75 0.05 2 721 71 GLU C C 172.48 0.2 1 722 71 GLU CA C 54.02 0.2 1 723 71 GLU CB C 28.42 0.2 1 724 71 GLU CG C 41.52 0.2 1 725 71 GLU H H 6.90 0.02 1 726 71 GLU HA H 3.98 0.05 1 727 71 GLU HB2 H 1.44 0.05 1 728 71 GLU HB3 H 1.44 0.05 1 729 71 GLU HG2 H 2.62 0.05 2 730 71 GLU HG3 H 2.67 0.05 2 732 73 PRO C C 176.58 0.2 1 733 73 PRO CA C 62.52 0.2 1 734 73 PRO CB C 32.72 0.2 1 735 73 PRO CD C 49.92 0.2 1 736 73 PRO CG C 28.32 0.2 1 737 73 PRO HA H 4.02 0.05 1 738 73 PRO HB2 H 1.39 0.05 2 739 73 PRO HB3 H 2.03 0.05 2 740 73 PRO HD2 H 3.00 0.05 2 741 73 PRO HD3 H 3.85 0.05 2 742 73 PRO HG2 H 1.68 0.05 1 743 73 PRO HG3 H 1.68 0.05 1 744 74 GLU C C 179.48 0.2 1 745 74 GLU CA C 60.12 0.2 1 746 74 GLU CB C 30.12 0.2 1 747 74 GLU CG C 36.42 0.2 1 748 74 GLU H H 8.39 0.02 1 749 74 GLU HA H 3.88 0.05 1 750 74 GLU HB2 H 1.99 0.05 2 751 74 GLU HB3 H 2.11 0.05 2 752 74 GLU HG2 H 2.23 0.05 2 753 74 GLU HG3 H 2.35 0.05 2 754 74 GLU N N 122.98 0.2 1 755 75 GLU C C 175.38 0.2 1 756 75 GLU CA C 57.82 0.2 1 757 75 GLU CB C 28.92 0.2 1 758 75 GLU CG C 35.32 0.2 1 759 75 GLU H H 8.77 0.02 1 760 75 GLU HA H 4.43 0.05 1 761 75 GLU HB2 H 2.01 0.05 1 762 75 GLU HB3 H 2.01 0.05 1 763 75 GLU HG2 H 2.38 0.05 1 764 75 GLU HG3 H 2.38 0.05 1 765 75 GLU N N 113.98 0.2 1 766 76 ALA C C 176.18 0.2 1 767 76 ALA CA C 50.12 0.2 1 768 76 ALA CB C 21.62 0.2 1 769 76 ALA H H 8.34 0.02 1 770 76 ALA HA H 4.71 0.05 1 771 76 ALA HB H 1.41 0.05 1 772 76 ALA N N 119.88 0.2 1 773 77 VAL C C 177.48 0.2 1 774 77 VAL CA C 67.72 0.2 1 775 77 VAL CB C 31.72 0.2 1 776 77 VAL CG1 C 24.22 0.2 2 777 77 VAL CG2 C 20.82 0.2 2 778 77 VAL H H 7.42 0.02 1 779 77 VAL HA H 3.40 0.05 1 780 77 VAL HB H 2.06 0.05 1 781 77 VAL HG1 H 0.97 0.05 1 782 77 VAL HG2 H 0.89 0.05 1 783 77 VAL N N 121.98 0.2 1 784 78 ALA C C 180.28 0.2 1 785 78 ALA CA C 55.82 0.2 1 786 78 ALA CB C 17.72 0.2 1 787 78 ALA H H 8.61 0.02 1 788 78 ALA HA H 4.05 0.05 1 789 78 ALA HB H 1.55 0.05 1 790 78 ALA N N 121.48 0.2 1 791 79 LEU C C 177.08 0.2 1 792 79 LEU CA C 57.82 0.2 1 793 79 LEU CB C 41.82 0.2 1 794 79 LEU CD1 C 26.02 0.2 2 795 79 LEU CD2 C 23.42 0.2 2 796 79 LEU CG C 27.72 0.2 1 797 79 LEU H H 8.14 0.02 1 798 79 LEU HA H 3.46 0.05 1 799 79 LEU HB2 H 1.96 0.05 1 800 79 LEU HB3 H 1.96 0.05 1 801 79 LEU HD1 H 0.83 0.05 1 802 79 LEU HD2 H 0.80 0.05 1 803 79 LEU HG H 1.72 0.05 1 804 79 LEU N N 120.68 0.2 1 805 80 HIS C C 176.58 0.2 1 806 80 HIS CA C 61.82 0.2 1 807 80 HIS CB C 32.22 0.2 1 808 80 HIS H H 8.46 0.02 1 809 80 HIS HA H 3.79 0.05 1 810 80 HIS HB2 H 2.88 0.05 2 811 80 HIS HB3 H 3.23 0.05 2 812 80 HIS N N 119.18 0.2 1 813 81 LYS C C 179.88 0.2 1 814 81 LYS CA C 59.72 0.2 1 815 81 LYS CB C 32.52 0.2 1 816 81 LYS CD C 29.42 0.2 1 817 81 LYS CE C 42.12 0.2 1 818 81 LYS CG C 25.72 0.2 1 819 81 LYS H H 8.80 0.02 1 820 81 LYS HA H 3.96 0.05 1 821 81 LYS HB2 H 1.79 0.05 2 822 81 LYS HB3 H 1.94 0.05 2 823 81 LYS HD2 H 1.64 0.05 1 824 81 LYS HD3 H 1.64 0.05 1 825 81 LYS HE2 H 2.91 0.05 1 826 81 LYS HE3 H 2.91 0.05 1 827 81 LYS HG2 H 1.46 0.05 2 828 81 LYS HG3 H 1.65 0.05 2 829 81 LYS N N 116.28 0.2 1 830 82 PHE C C 179.38 0.2 1 831 82 PHE CA C 60.52 0.2 1 832 82 PHE CB C 39.42 0.2 1 833 82 PHE H H 7.95 0.02 1 834 82 PHE HA H 4.17 0.05 1 835 82 PHE HB2 H 2.78 0.05 1 836 82 PHE HB3 H 2.78 0.05 1 837 82 PHE N N 117.88 0.2 1 838 83 LEU C C 176.38 0.2 1 839 83 LEU CA C 57.32 0.2 1 840 83 LEU CB C 41.52 0.2 1 841 83 LEU CD1 C 26.02 0.2 2 842 83 LEU CD2 C 22.12 0.2 2 843 83 LEU CG C 26.02 0.2 1 844 83 LEU H H 8.24 0.02 1 845 83 LEU HA H 3.62 0.05 1 846 83 LEU HB2 H 1.08 0.05 2 847 83 LEU HB3 H 1.77 0.05 2 848 83 LEU HD1 H 0.75 0.05 1 849 83 LEU HD2 H 0.71 0.05 1 850 83 LEU HG H 0.75 0.05 1 851 83 LEU N N 118.58 0.2 1 852 84 PHE C C 174.98 0.2 1 853 84 PHE CA C 58.72 0.2 1 854 84 PHE CB C 38.12 0.2 1 855 84 PHE H H 7.71 0.02 1 856 84 PHE HA H 3.90 0.05 1 857 84 PHE HB2 H 2.74 0.05 2 858 84 PHE HB3 H 3.03 0.05 2 860 85 SER C C 175.48 0.2 1 861 85 SER CA C 57.92 0.2 1 862 85 SER CB C 65.82 0.2 1 863 85 SER H H 7.47 0.02 1 864 85 SER HA H 4.66 0.05 1 865 85 SER HB2 H 4.11 0.05 2 866 85 SER HB3 H 4.31 0.05 2 867 85 SER N N 116.88 0.2 1 868 86 LYS C C 177.08 0.2 1 869 86 LYS CA C 57.62 0.2 1 870 86 LYS CB C 31.92 0.2 1 871 86 LYS CD C 29.12 0.2 1 872 86 LYS CE C 42.02 0.2 1 873 86 LYS CG C 25.02 0.2 1 874 86 LYS HA H 4.18 0.05 1 875 86 LYS HB2 H 1.80 0.05 2 876 86 LYS HB3 H 1.92 0.05 2 877 86 LYS HD2 H 1.68 0.05 1 878 86 LYS HD3 H 1.68 0.05 1 879 86 LYS HE2 H 2.97 0.05 1 880 86 LYS HE3 H 2.97 0.05 1 881 86 LYS HG2 H 1.50 0.05 1 882 86 LYS HG3 H 1.50 0.05 1 883 87 LYS C C 175.18 0.2 1 884 87 LYS CA C 55.22 0.2 1 885 87 LYS CB C 32.52 0.2 1 886 87 LYS CD C 28.92 0.2 1 887 87 LYS CE C 42.12 0.2 1 888 87 LYS CG C 25.22 0.2 1 889 87 LYS H H 7.60 0.02 1 890 87 LYS HA H 4.26 0.05 1 891 87 LYS HB2 H 1.54 0.05 2 892 87 LYS HB3 H 2.03 0.05 2 893 87 LYS HD2 H 1.70 0.05 1 894 87 LYS HD3 H 1.70 0.05 1 895 87 LYS HE2 H 2.97 0.05 1 896 87 LYS HE3 H 2.97 0.05 1 897 87 LYS HG2 H 1.36 0.05 2 898 87 LYS HG3 H 1.48 0.05 2 900 88 ALA C C 175.18 0.2 1 901 88 ALA CA C 50.32 0.2 1 902 88 ALA CB C 17.92 0.2 1 903 88 ALA H H 6.60 0.02 1 904 88 ALA HA H 3.47 0.05 1 905 88 ALA HB H 1.09 0.05 1 906 88 ALA N N 122.98 0.2 1 907 89 PRO C C 173.98 0.2 1 908 89 PRO CA C 62.02 0.2 1 909 89 PRO CB C 32.22 0.2 1 910 89 PRO CD C 50.62 0.2 1 911 89 PRO CG C 26.72 0.2 1 912 89 PRO HA H 4.47 0.05 1 913 89 PRO HB2 H 1.89 0.05 2 914 89 PRO HB3 H 2.27 0.05 2 915 89 PRO HD2 H 3.63 0.05 2 916 89 PRO HD3 H 3.77 0.05 2 917 89 PRO HG2 H 1.91 0.05 2 918 89 PRO HG3 H 2.20 0.05 2 919 90 LYS C C 177.68 0.2 1 920 90 LYS CA C 55.82 0.2 1 921 90 LYS CB C 32.82 0.2 1 922 90 LYS CD C 28.82 0.2 1 923 90 LYS CE C 42.32 0.2 1 924 90 LYS CG C 25.02 0.2 1 925 90 LYS H H 7.44 0.02 1 926 90 LYS HA H 4.46 0.05 1 927 90 LYS HB2 H 1.74 0.05 2 928 90 LYS HB3 H 1.79 0.05 2 929 90 LYS HD2 H 1.68 0.05 1 930 90 LYS HD3 H 1.68 0.05 1 931 90 LYS HE2 H 2.98 0.05 1 932 90 LYS HE3 H 2.98 0.05 1 933 90 LYS HG2 H 1.45 0.05 2 934 90 LYS HG3 H 1.53 0.05 2 935 90 LYS N N 113.88 0.2 1 936 91 LEU C C 176.68 0.2 1 937 91 LEU CA C 53.42 0.2 1 938 91 LEU CB C 40.72 0.2 1 939 91 LEU CD1 C 26.32 0.2 2 940 91 LEU CD2 C 23.32 0.2 2 941 91 LEU CG C 26.82 0.2 1 942 91 LEU H H 8.22 0.02 1 943 91 LEU HA H 4.84 0.05 1 944 91 LEU HB2 H 1.30 0.05 2 945 91 LEU HB3 H 1.33 0.05 2 946 91 LEU HD1 H 0.71 0.05 1 947 91 LEU HD2 H 0.69 0.05 1 948 91 LEU HG H 1.68 0.05 1 949 91 LEU N N 123.98 0.2 1 950 92 GLU C C 177.08 0.2 1 951 92 GLU CA C 57.62 0.2 1 952 92 GLU CB C 31.12 0.2 1 953 92 GLU CG C 36.82 0.2 1 954 92 GLU H H 7.80 0.02 1 955 92 GLU HA H 4.29 0.05 1 956 92 GLU HB2 H 1.94 0.05 2 957 92 GLU HB3 H 2.06 0.05 2 958 92 GLU HG2 H 2.22 0.05 1 959 92 GLU HG3 H 2.22 0.05 1 960 92 GLU N N 117.88 0.2 1 961 93 ASN C C 173.88 0.2 1 962 93 ASN CA C 53.02 0.2 1 963 93 ASN CB C 39.62 0.2 1 964 93 ASN H H 8.76 0.02 1 965 93 ASN HA H 4.96 0.05 1 966 93 ASN HB2 H 2.74 0.05 2 967 93 ASN HB3 H 2.94 0.05 2 968 93 ASN HD21 H 6.89 0.05 2 969 93 ASN HD22 H 7.58 0.05 2 970 93 ASN N N 117.48 0.2 1 971 93 ASN ND2 N 112.20 0.2 1 972 94 THR C C 172.68 0.2 1 973 94 THR CA C 62.72 0.2 1 974 94 THR CB C 72.02 0.2 1 975 94 THR CG2 C 22.32 0.2 1 976 94 THR H H 7.96 0.02 1 977 94 THR HA H 4.67 0.05 1 978 94 THR HB H 3.75 0.05 1 979 94 THR HG2 H 1.03 0.05 1 980 94 THR N N 117.18 0.2 1 981 95 ALA C C 176.28 0.2 1 982 95 ALA CA C 49.72 0.2 1 983 95 ALA CB C 20.62 0.2 1 984 95 ALA H H 8.40 0.02 1 985 95 ALA HA H 5.86 0.05 1 986 95 ALA HB H 1.37 0.05 1 987 95 ALA N N 130.68 0.2 1 988 96 PHE C C 173.08 0.2 1 989 96 PHE CA C 55.52 0.2 1 990 96 PHE CB C 45.82 0.2 1 991 96 PHE H H 8.83 0.02 1 992 96 PHE HA H 6.66 0.05 1 993 96 PHE HB2 H 2.50 0.05 2 994 96 PHE HB3 H 3.11 0.05 2 995 96 PHE N N 117.28 0.2 1 996 97 ALA C C 175.88 0.2 1 997 97 ALA CA C 51.92 0.2 1 998 97 ALA CB C 23.12 0.2 1 999 97 ALA H H 8.37 0.02 1 1000 97 ALA HA H 4.95 0.05 1 1001 97 ALA HB H 1.65 0.05 1 1002 97 ALA N N 119.38 0.2 1 1003 98 VAL C C 174.58 0.2 1 1004 98 VAL CA C 61.42 0.2 1 1005 98 VAL CB C 35.82 0.2 1 1006 98 VAL CG1 C 21.12 0.2 2 1007 98 VAL CG2 C 20.72 0.2 2 1008 98 VAL H H 9.18 0.02 1 1009 98 VAL HA H 5.40 0.05 1 1010 98 VAL HB H 1.91 0.05 1 1011 98 VAL HG1 H 1.06 0.05 1 1012 98 VAL HG2 H 0.94 0.05 1 1013 98 VAL N N 119.88 0.2 1 1014 99 PHE C C 172.98 0.2 1 1015 99 PHE CA C 56.92 0.2 1 1016 99 PHE CB C 40.72 0.2 1 1017 99 PHE H H 8.90 0.02 1 1018 99 PHE HA H 4.20 0.05 1 1019 99 PHE HB2 H 0.48 0.05 2 1020 99 PHE HB3 H 1.94 0.05 2 1021 99 PHE N N 129.88 0.2 1 1022 100 SER C C 171.58 0.2 1 1023 100 SER CA C 54.62 0.2 1 1025 100 SER H H 7.87 0.02 1 1026 100 SER HA H 5.15 0.05 1 1027 100 SER HB2 H 3.55 0.05 2 1028 100 SER HB3 H 3.79 0.05 2 1029 100 SER N N 121.58 0.2 1 1030 101 LEU C C 177.88 0.2 1 1031 101 LEU CA C 55.22 0.2 1 1032 101 LEU CB C 44.62 0.2 1 1033 101 LEU CD1 C 26.62 0.2 4 1034 101 LEU CD2 C 26.62 0.2 4 1035 101 LEU CG C 29.32 0.2 1 1036 101 LEU H H 8.30 0.02 1 1037 101 LEU HA H 4.67 0.05 1 1038 101 LEU HB2 H 1.18 0.05 2 1039 101 LEU HB3 H 1.85 0.05 2 1040 101 LEU HD1 H 0.30 0.05 4 1041 101 LEU HD2 H 0.59 0.05 4 1042 101 LEU HG H 1.30 0.05 1 1043 101 LEU N N 122.18 0.2 1 1044 102 GLY C C 173.48 0.2 1 1045 102 GLY CA C 46.62 0.2 1 1046 102 GLY H H 8.25 0.02 1 1047 102 GLY HA2 H 4.29 0.05 2 1048 102 GLY HA3 H 5.26 0.05 2 1049 102 GLY N N 111.98 0.2 1 1050 103 ASP C C 176.98 0.2 1 1051 103 ASP CA C 53.12 0.2 1 1052 103 ASP CB C 44.12 0.2 1 1053 103 ASP H H 8.67 0.02 1 1054 103 ASP HA H 5.64 0.05 1 1055 103 ASP HB2 H 3.04 0.05 1 1056 103 ASP HB3 H 3.04 0.05 1 1057 103 ASP N N 119.68 0.2 1 1058 104 THR C C 175.28 0.2 1 1059 104 THR CA C 60.02 0.2 1 1060 104 THR CB C 61.42 0.2 1 1061 104 THR CG2 C 18.12 0.2 1 1062 104 THR H H 9.31 0.02 1 1063 104 THR HA H 3.58 0.05 1 1064 104 THR HB H 2.58 0.05 1 1065 104 THR HG2 H 0.65 0.05 1 1066 104 THR N N 122.58 0.2 1 1067 105 SER C C 174.78 0.2 1 1068 105 SER CA C 60.42 0.2 1 1069 105 SER CB C 63.02 0.2 1 1070 105 SER H H 9.11 0.02 1 1071 105 SER HA H 4.14 0.05 1 1072 105 SER HB2 H 3.55 0.05 2 1073 105 SER HB3 H 3.64 0.05 2 1074 105 SER N N 118.68 0.2 1 1075 106 TYR C C 175.38 0.2 1 1076 106 TYR CA C 57.92 0.2 1 1077 106 TYR CB C 38.52 0.2 1 1078 106 TYR H H 7.80 0.02 1 1079 106 TYR HA H 4.18 0.05 1 1080 106 TYR HB2 H 2.73 0.05 2 1081 106 TYR HB3 H 3.05 0.05 2 1082 106 TYR N N 120.58 0.2 1 1083 107 GLU C C 177.58 0.2 1 1084 107 GLU CA C 58.72 0.2 1 1085 107 GLU CB C 29.92 0.2 1 1086 107 GLU CG C 35.42 0.2 1 1087 107 GLU H H 8.41 0.02 1 1088 107 GLU HA H 3.82 0.05 1 1089 107 GLU HB2 H 1.39 0.05 2 1090 107 GLU HB3 H 1.74 0.05 2 1091 107 GLU HG2 H 1.42 0.05 2 1092 107 GLU HG3 H 1.79 0.05 2 1093 107 GLU N N 119.48 0.2 1 1094 108 PHE C C 178.18 0.2 1 1095 108 PHE CA C 55.52 0.2 1 1096 108 PHE CB C 36.42 0.2 1 1097 108 PHE H H 8.35 0.02 1 1098 108 PHE HA H 4.93 0.05 1 1099 108 PHE HB2 H 3.21 0.05 1 1100 108 PHE HB3 H 3.21 0.05 1 1101 108 PHE N N 117.28 0.2 1 1102 109 PHE C C 176.68 0.2 1 1103 109 PHE CA C 56.42 0.2 1 1104 109 PHE CB C 39.02 0.2 1 1105 109 PHE H H 7.96 0.02 1 1106 109 PHE HA H 5.20 0.05 1 1107 109 PHE HB2 H 2.88 0.05 2 1108 109 PHE HB3 H 3.28 0.05 2 1109 109 PHE N N 125.18 0.2 1 1110 110 CYS C C 174.78 0.2 1 1111 110 CYS CA C 63.22 0.2 1 1112 110 CYS CB C 24.82 0.2 1 1113 110 CYS H H 9.25 0.02 1 1114 110 CYS HA H 4.75 0.05 1 1115 110 CYS HB2 H 1.73 0.05 2 1116 110 CYS HB3 H 2.64 0.05 2 1117 110 CYS N N 120.68 0.2 1 1118 111 GLN C C 176.48 0.2 1 1119 111 GLN CA C 58.82 0.2 1 1121 111 GLN CG C 33.32 0.2 1 1122 111 GLN H H 6.72 0.02 1 1123 111 GLN HA H 3.50 0.05 1 1124 111 GLN HB2 H 1.98 0.05 2 1125 111 GLN HB3 H 2.13 0.05 2 1126 111 GLN HG2 H 2.27 0.05 2 1127 111 GLN HG3 H 2.32 0.05 2 1128 111 GLN HE21 H 6.84 0.05 2 1129 111 GLN HE22 H 7.52 0.05 2 1130 111 GLN N N 116.08 0.2 1 1131 111 GLN NE2 N 111.70 0.2 1 1132 112 SER C C 177.08 0.2 1 1133 112 SER CA C 61.72 0.2 1 1134 112 SER CB C 63.02 0.2 1 1135 112 SER H H 8.29 0.02 1 1136 112 SER HA H 4.17 0.05 1 1137 112 SER HB2 H 3.55 0.05 2 1138 112 SER HB3 H 3.64 0.05 2 1139 112 SER N N 111.68 0.2 1 1140 113 GLY C C 175.98 0.2 1 1141 113 GLY CA C 47.12 0.2 1 1142 113 GLY H H 6.69 0.02 1 1143 113 GLY HA2 H 3.44 0.05 2 1144 113 GLY HA3 H 4.11 0.05 2 1145 113 GLY N N 104.98 0.2 1 1146 114 LYS C C 179.18 0.2 1 1147 114 LYS CA C 60.92 0.2 1 1148 114 LYS CB C 32.22 0.2 1 1149 114 LYS CD C 30.12 0.2 1 1150 114 LYS CE C 42.72 0.2 1 1151 114 LYS CG C 26.12 0.2 1 1152 114 LYS H H 7.76 0.02 1 1153 114 LYS HA H 3.65 0.05 1 1154 114 LYS HB2 H 1.76 0.05 2 1155 114 LYS HB3 H 1.82 0.05 2 1156 114 LYS HD2 H 1.35 0.05 2 1157 114 LYS HD3 H 1.62 0.05 2 1158 114 LYS HE2 H 2.73 0.05 2 1159 114 LYS HE3 H 2.88 0.05 2 1160 114 LYS HG2 H 1.18 0.05 2 1161 114 LYS HG3 H 1.30 0.05 2 1162 114 LYS N N 121.18 0.2 1 1163 115 ASP C C 178.28 0.2 1 1164 115 ASP CA C 57.22 0.2 1 1165 115 ASP CB C 40.42 0.2 1 1166 115 ASP H H 8.69 0.02 1 1167 115 ASP HA H 4.43 0.05 1 1168 115 ASP HB2 H 2.44 0.05 2 1169 115 ASP HB3 H 3.00 0.05 2 1170 115 ASP N N 120.38 0.2 1 1171 116 PHE C C 176.88 0.2 1 1172 116 PHE CA C 63.02 0.2 1 1173 116 PHE CB C 39.22 0.2 1 1174 116 PHE H H 8.24 0.02 1 1175 116 PHE HA H 4.00 0.05 1 1176 116 PHE HB2 H 2.77 0.05 2 1177 116 PHE HB3 H 2.92 0.05 2 1178 116 PHE N N 115.58 0.2 1 1179 117 ASP C C 177.18 0.2 1 1180 117 ASP CA C 57.52 0.2 1 1181 117 ASP CB C 45.42 0.2 1 1182 117 ASP H H 8.53 0.02 1 1183 117 ASP HA H 4.52 0.05 1 1184 117 ASP HB2 H 2.62 0.05 2 1185 117 ASP HB3 H 2.82 0.05 2 1186 117 ASP N N 115.48 0.2 1 1187 118 SER C C 177.98 0.2 1 1188 118 SER CA C 60.92 0.2 1 1189 118 SER CB C 63.12 0.2 1 1190 118 SER H H 8.26 0.02 1 1191 118 SER HA H 4.14 0.05 1 1192 118 SER HB2 H 4.02 0.05 1 1193 118 SER HB3 H 4.02 0.05 1 1194 118 SER N N 110.38 0.2 1 1195 119 LYS C C 177.88 0.2 1 1196 119 LYS CA C 56.72 0.2 1 1197 119 LYS CB C 30.02 0.2 1 1198 119 LYS CD C 25.02 0.2 1 1199 119 LYS CE C 40.42 0.2 1 1200 119 LYS CG C 24.02 0.2 1 1201 119 LYS H H 8.30 0.02 1 1202 119 LYS HA H 3.93 0.05 1 1203 119 LYS HB2 H 1.30 0.05 2 1204 119 LYS HB3 H 1.44 0.05 2 1205 119 LYS HD2 H 1.30 0.05 2 1206 119 LYS HD3 H 1.35 0.05 2 1207 119 LYS HE2 H 1.00 0.05 2 1208 119 LYS HE3 H 2.06 0.05 2 1209 119 LYS HG2 H 0.39 0.05 2 1210 119 LYS HG3 H 0.77 0.05 2 1211 119 LYS N N 122.78 0.2 1 1212 120 LEU C C 178.78 0.2 1 1213 120 LEU CA C 58.52 0.2 1 1214 120 LEU CB C 38.12 0.2 1 1215 120 LEU CD1 C 25.62 0.2 2 1216 120 LEU CD2 C 23.12 0.2 2 1217 120 LEU CG C 26.82 0.2 1 1218 120 LEU H H 8.10 0.02 1 1219 120 LEU HA H 3.55 0.05 1 1220 120 LEU HB2 H -0.31 0.05 2 1221 120 LEU HB3 H 0.57 0.05 2 1222 120 LEU HD1 H 0.25 0.05 1 1223 120 LEU HD2 H 0.42 0.05 1 1224 120 LEU HG H 1.57 0.05 1 1225 120 LEU N N 116.08 0.2 1 1226 121 ALA C C 181.78 0.2 1 1227 121 ALA CA C 54.12 0.2 1 1228 121 ALA CB C 18.82 0.2 1 1229 121 ALA H H 6.57 0.02 1 1230 121 ALA HA H 4.61 0.05 1 1231 121 ALA HB H 1.69 0.05 1 1232 121 ALA N N 117.38 0.2 1 1233 122 GLU C C 179.18 0.2 1 1234 122 GLU CA C 59.52 0.2 1 1236 122 GLU CG C 36.22 0.2 1 1237 122 GLU H H 8.27 0.02 1 1238 122 GLU HA H 3.94 0.05 1 1239 122 GLU HB2 H 1.98 0.05 2 1240 122 GLU HB3 H 2.11 0.05 2 1241 122 GLU HG2 H 2.34 0.05 1 1242 122 GLU HG3 H 2.34 0.05 1 1243 122 GLU N N 123.28 0.2 1 1244 123 LEU C C 176.78 0.2 1 1245 123 LEU CA C 55.52 0.2 1 1247 123 LEU CD1 C 25.72 0.2 2 1248 123 LEU CD2 C 20.82 0.2 2 1249 123 LEU CG C 26.32 0.2 1 1250 123 LEU H H 7.93 0.02 1 1251 123 LEU HA H 4.17 0.05 1 1252 123 LEU HB2 H 1.62 0.05 2 1253 123 LEU HB3 H 1.97 0.05 2 1254 123 LEU HD1 H 0.71 0.05 1 1255 123 LEU HD2 H 0.63 0.05 1 1256 123 LEU HG H 1.70 0.05 1 1257 123 LEU N N 115.48 0.2 1 1258 124 GLY C C 174.98 0.2 1 1259 124 GLY CA C 44.62 0.2 1 1260 124 GLY H H 7.79 0.02 1 1261 124 GLY HA2 H 3.66 0.05 2 1262 124 GLY HA3 H 4.66 0.05 2 1263 124 GLY N N 105.88 0.2 1 1264 125 GLY C C 172.58 0.2 1 1265 125 GLY CA C 45.42 0.2 1 1266 125 GLY H H 8.57 0.02 1 1267 125 GLY HA2 H 3.27 0.05 2 1268 125 GLY HA3 H 4.48 0.05 2 1269 125 GLY N N 109.08 0.2 1 1270 126 GLU C C 174.38 0.2 1 1271 126 GLU CA C 54.42 0.2 1 1272 126 GLU CB C 31.22 0.2 1 1273 126 GLU CG C 35.52 0.2 1 1274 126 GLU H H 9.02 0.02 1 1275 126 GLU HA H 4.52 0.05 1 1276 126 GLU HB2 H 1.97 0.05 1 1277 126 GLU HB3 H 1.97 0.05 1 1278 126 GLU HG2 H 1.83 0.05 2 1279 126 GLU HG3 H 2.27 0.05 2 1280 126 GLU N N 124.48 0.2 1 1281 127 ARG C C 177.58 0.2 1 1282 127 ARG CA C 56.72 0.2 1 1283 127 ARG CB C 30.12 0.2 1 1284 127 ARG CD C 43.62 0.2 1 1285 127 ARG CG C 30.12 0.2 1 1286 127 ARG H H 8.62 0.02 1 1287 127 ARG HA H 2.97 0.05 1 1288 127 ARG HB2 H 1.10 0.05 4 1289 127 ARG HB3 H 1.50 0.05 4 1290 127 ARG HD2 H 1.56 0.05 1 1291 127 ARG HD3 H 1.56 0.05 1 1292 127 ARG HG2 H 1.10 0.05 4 1293 127 ARG HG3 H 1.50 0.05 4 1294 127 ARG N N 128.58 0.2 1 1295 128 LEU C C 176.28 0.2 1 1296 128 LEU CA C 56.82 0.2 1 1297 128 LEU CB C 44.62 0.2 4 1298 128 LEU CD1 C 24.72 0.2 2 1299 128 LEU CD2 C 24.02 0.2 2 1300 128 LEU CG C 26.52 0.2 4 1301 128 LEU H H 9.53 0.02 1 1302 128 LEU HA H 3.99 0.05 1 1303 128 LEU HB2 H 1.18 0.05 2 1304 128 LEU HB3 H 1.37 0.05 2 1305 128 LEU HD1 H 0.56 0.05 1 1306 128 LEU HD2 H 0.60 0.05 1 1307 128 LEU HG H 1.50 0.05 1 1308 128 LEU N N 128.18 0.2 1 1309 129 LEU C C 174.88 0.2 1 1310 129 LEU CA C 53.42 0.2 1 1311 129 LEU CB C 47.02 0.2 1 1312 129 LEU CD1 C 26.62 0.2 2 1313 129 LEU CD2 C 25.12 0.2 2 1314 129 LEU CG C 27.22 0.2 1 1315 129 LEU H H 6.77 0.02 1 1316 129 LEU HA H 4.47 0.05 1 1317 129 LEU HB2 H 1.51 0.05 2 1318 129 LEU HB3 H 1.70 0.05 2 1319 129 LEU HD1 H 0.66 0.05 1 1320 129 LEU HD2 H 0.83 0.05 1 1321 129 LEU HG H 1.44 0.05 1 1322 129 LEU N N 113.18 0.2 1 1323 130 ASP C C 176.88 0.2 1 1324 130 ASP CA C 54.92 0.2 1 1325 130 ASP CB C 40.72 0.2 1 1326 130 ASP H H 8.30 0.02 1 1327 130 ASP HA H 4.38 0.05 1 1328 130 ASP HB2 H 2.50 0.05 2 1329 130 ASP HB3 H 2.65 0.05 2 1330 130 ASP N N 119.38 0.2 1 1331 131 ARG C C 175.88 0.2 1 1332 131 ARG CA C 57.32 0.2 1 1333 131 ARG CB C 31.62 0.2 1 1334 131 ARG CD C 42.52 0.2 1 1335 131 ARG CG C 29.22 0.2 1 1336 131 ARG H H 9.12 0.02 1 1337 131 ARG HA H 4.35 0.05 1 1338 131 ARG HB2 H 1.51 0.05 2 1339 131 ARG HB3 H 1.73 0.05 2 1340 131 ARG HD2 H 2.73 0.05 1 1341 131 ARG HD3 H 2.73 0.05 1 1342 131 ARG HG2 H 1.21 0.05 1 1343 131 ARG HG3 H 1.21 0.05 1 1344 131 ARG N N 125.38 0.2 1 1345 132 VAL C C 172.88 0.2 1 1346 132 VAL CA C 61.72 0.2 1 1347 132 VAL CB C 34.42 0.2 1 1348 132 VAL CG1 C 22.92 0.2 2 1349 132 VAL CG2 C 21.62 0.2 2 1350 132 VAL H H 6.72 0.02 1 1351 132 VAL HA H 4.11 0.05 1 1352 132 VAL HB H 1.47 0.05 1 1353 132 VAL HG1 H 1.18 0.05 1 1354 132 VAL HG2 H 0.74 0.05 1 1355 132 VAL N N 125.28 0.2 1 1356 133 ASP C C 173.88 0.2 1 1357 133 ASP CA C 52.72 0.2 1 1358 133 ASP CB C 41.52 0.2 1 1359 133 ASP H H 8.20 0.02 1 1360 133 ASP HA H 4.74 0.05 1 1361 133 ASP HB2 H 2.38 0.05 2 1362 133 ASP HB3 H 2.50 0.05 2 1363 133 ASP N N 127.28 0.2 1 1364 134 ALA C C 174.38 0.2 1 1365 134 ALA CA C 50.62 0.2 1 1366 134 ALA CB C 22.12 0.2 1 1367 134 ALA H H 8.77 0.02 1 1368 134 ALA HA H 4.55 0.05 1 1369 134 ALA HB H 1.36 0.05 1 1370 134 ALA N N 128.38 0.2 1 1371 135 ASP C C 176.68 0.2 1 1372 135 ASP CA C 51.22 0.2 1 1373 135 ASP CB C 43.42 0.2 1 1374 135 ASP H H 8.24 0.02 1 1375 135 ASP HA H 4.99 0.05 1 1376 135 ASP HB2 H 2.71 0.05 2 1377 135 ASP HB3 H 3.41 0.05 2 1378 135 ASP N N 121.98 0.2 1 1379 136 VAL C C 178.48 0.2 1 1380 136 VAL CA C 66.72 0.2 1 1381 136 VAL CB C 32.52 0.2 1 1382 136 VAL CG1 C 22.22 0.2 2 1383 136 VAL CG2 C 21.92 0.2 2 1384 136 VAL H H 9.24 0.02 1 1385 136 VAL HA H 4.14 0.05 1 1386 136 VAL HB H 2.17 0.05 1 1387 136 VAL HG1 H 1.27 0.05 1 1388 136 VAL HG2 H 1.18 0.05 1 1389 136 VAL N N 116.78 0.2 1 1390 137 GLU C C 176.38 0.2 1 1391 137 GLU CA C 55.02 0.2 1 1392 137 GLU CB C 27.52 0.2 1 1393 137 GLU CG C 36.12 0.2 1 1394 137 GLU H H 7.98 0.02 1 1395 137 GLU HA H 4.70 0.05 1 1396 137 GLU HB2 H 2.06 0.05 1 1397 137 GLU HB3 H 2.06 0.05 1 1398 137 GLU HG2 H 2.29 0.05 1 1399 137 GLU HG3 H 2.29 0.05 1 1400 137 GLU N N 117.58 0.2 1 1401 138 TYR C C 176.58 0.2 1 1402 138 TYR CA C 57.22 0.2 1 1403 138 TYR CB C 39.82 0.2 1 1404 138 TYR H H 7.25 0.02 1 1405 138 TYR HA H 4.75 0.05 1 1406 138 TYR HB2 H 3.29 0.05 2 1407 138 TYR HB3 H 3.54 0.05 2 1408 138 TYR N N 119.48 0.2 1 1409 139 GLN C C 178.98 0.2 1 1410 139 GLN CA C 60.92 0.2 1 1411 139 GLN CB C 27.52 0.2 1 1412 139 GLN CG C 33.52 0.2 1 1413 139 GLN H H 8.24 0.02 1 1414 139 GLN HA H 3.79 0.05 1 1415 139 GLN HB2 H 1.94 0.05 1 1416 139 GLN HB3 H 1.94 0.05 1 1417 139 GLN HG2 H 2.09 0.05 2 1418 139 GLN HG3 H 2.27 0.05 2 1419 139 GLN HE21 H 6.74 0.05 2 1420 139 GLN HE22 H 7.27 0.05 2 1421 139 GLN N N 122.88 0.2 1 1422 139 GLN NE2 N 111.00 0.2 1 1423 140 ALA C C 180.48 0.2 1 1424 140 ALA CA C 55.32 0.2 1 1425 140 ALA CB C 17.62 0.2 1 1426 140 ALA H H 8.76 0.02 1 1427 140 ALA HA H 4.26 0.05 1 1428 140 ALA HB H 1.48 0.05 1 1429 140 ALA N N 122.98 0.2 1 1430 141 ALA C C 181.58 0.2 1 1431 141 ALA CA C 55.02 0.2 1 1432 141 ALA CB C 18.22 0.2 1 1433 141 ALA H H 8.55 0.02 1 1434 141 ALA HA H 4.34 0.05 1 1435 141 ALA HB H 1.68 0.05 1 1436 141 ALA N N 121.68 0.2 1 1437 142 ALA C C 179.38 0.2 1 1438 142 ALA CA C 55.22 0.2 1 1439 142 ALA CB C 19.12 0.2 1 1440 142 ALA H H 9.09 0.02 1 1441 142 ALA HA H 4.11 0.05 1 1442 142 ALA HB H 1.54 0.05 1 1443 142 ALA N N 119.38 0.2 1 1444 143 SER C C 177.48 0.2 1 1445 143 SER CA C 62.02 0.2 1 1446 143 SER CB C 62.52 0.2 1 1447 143 SER H H 8.31 0.02 1 1448 143 SER HA H 4.08 0.05 1 1449 143 SER HB2 H 4.08 0.05 1 1450 143 SER HB3 H 4.08 0.05 1 1451 143 SER N N 113.78 0.2 1 1452 144 GLU C C 178.48 0.2 1 1453 144 GLU CA C 59.42 0.2 1 1454 144 GLU CB C 29.92 0.2 1 1455 144 GLU CG C 36.42 0.2 1 1456 144 GLU H H 8.02 0.02 1 1457 144 GLU HA H 4.12 0.05 1 1458 144 GLU HB2 H 2.20 0.05 1 1459 144 GLU HB3 H 2.20 0.05 1 1460 144 GLU HG2 H 2.07 0.05 2 1461 144 GLU HG3 H 2.49 0.05 2 1462 144 GLU N N 121.48 0.2 1 1463 145 TRP C C 177.18 0.2 1 1464 145 TRP CA C 62.02 0.2 1 1465 145 TRP CB C 28.62 0.2 1 1466 145 TRP H H 8.45 0.02 1 1467 145 TRP HA H 4.17 0.05 1 1468 145 TRP HB2 H 3.40 0.05 2 1469 145 TRP HB3 H 3.50 0.05 2 1470 145 TRP N N 119.78 0.2 1 1471 146 ARG C C 177.58 0.2 1 1472 146 ARG CA C 60.42 0.2 1 1473 146 ARG CB C 29.92 0.2 1 1474 146 ARG CD C 43.82 0.2 1 1475 146 ARG CG C 29.02 0.2 1 1476 146 ARG H H 8.71 0.02 1 1477 146 ARG HA H 3.10 0.05 1 1478 146 ARG HB2 H 1.42 0.05 2 1479 146 ARG HB3 H 2.09 0.05 2 1480 146 ARG HD2 H 3.08 0.05 2 1481 146 ARG HD3 H 3.17 0.05 2 1482 146 ARG HG2 H 1.76 0.05 2 1483 146 ARG HG3 H 1.88 0.05 2 1484 146 ARG N N 116.48 0.2 1 1485 147 ALA C C 180.78 0.2 1 1486 147 ALA CA C 54.92 0.2 1 1487 147 ALA CB C 17.72 0.2 1 1488 147 ALA H H 6.95 0.02 1 1489 147 ALA HA H 3.89 0.05 1 1490 147 ALA HB H 1.43 0.05 1 1491 147 ALA N N 116.78 0.2 1 1492 148 ARG C C 179.78 0.2 1 1493 148 ARG CA C 59.22 0.2 1 1494 148 ARG CB C 30.92 0.2 1 1495 148 ARG CD C 43.92 0.2 1 1496 148 ARG CG C 28.02 0.2 1 1497 148 ARG H H 7.54 0.02 1 1498 148 ARG HA H 4.03 0.05 1 1499 148 ARG HB2 H 1.74 0.05 2 1500 148 ARG HB3 H 1.94 0.05 2 1501 148 ARG HD2 H 3.29 0.05 1 1502 148 ARG HD3 H 3.29 0.05 1 1503 148 ARG HG2 H 1.68 0.05 2 1504 148 ARG HG3 H 1.94 0.05 2 1505 148 ARG N N 117.38 0.2 1 1506 149 VAL C C 177.38 0.2 1 1507 149 VAL CA C 66.42 0.2 1 1508 149 VAL CB C 30.62 0.2 1 1509 149 VAL CG1 C 22.82 0.2 2 1510 149 VAL CG2 C 22.22 0.2 2 1511 149 VAL H H 8.59 0.02 1 1512 149 VAL HA H 3.20 0.05 1 1513 149 VAL HB H 1.29 0.05 1 1514 149 VAL HG1 H 0.30 0.05 1 1515 149 VAL HG2 H -0.24 0.05 1 1516 149 VAL N N 122.28 0.2 1 1517 150 VAL C C 177.78 0.2 1 1518 150 VAL CA C 67.62 0.2 1 1519 150 VAL CB C 31.22 0.2 1 1520 150 VAL CG1 C 23.42 0.2 2 1521 150 VAL CG2 C 21.32 0.2 2 1522 150 VAL H H 7.91 0.02 1 1523 150 VAL HA H 3.18 0.05 1 1524 150 VAL HB H 1.98 0.05 1 1525 150 VAL HG1 H 0.82 0.05 1 1526 150 VAL HG2 H 0.77 0.05 1 1527 150 VAL N N 119.48 0.2 1 1528 151 ASP C C 178.88 0.2 1 1529 151 ASP CA C 57.52 0.2 1 1530 151 ASP CB C 41.12 0.2 1 1531 151 ASP H H 7.38 0.02 1 1532 151 ASP HA H 4.27 0.05 1 1533 151 ASP HB2 H 2.56 0.05 2 1534 151 ASP HB3 H 2.62 0.05 2 1535 151 ASP N N 116.48 0.2 1 1536 152 ALA C C 180.68 0.2 1 1537 152 ALA CA C 54.42 0.2 1 1538 152 ALA CB C 17.82 0.2 1 1539 152 ALA H H 7.99 0.02 1 1540 152 ALA HA H 4.07 0.05 1 1541 152 ALA HB H 1.35 0.05 1 1542 152 ALA N N 120.68 0.2 1 1543 153 LEU C C 179.38 0.2 1 1544 153 LEU CA C 57.32 0.2 1 1545 153 LEU CB C 41.32 0.2 1 1546 153 LEU CD1 C 26.82 0.2 2 1547 153 LEU CD2 C 24.22 0.2 2 1548 153 LEU CG C 27.22 0.2 1 1549 153 LEU H H 8.31 0.02 1 1550 153 LEU HA H 3.96 0.05 1 1551 153 LEU HB2 H 1.15 0.05 2 1552 153 LEU HB3 H 1.77 0.05 2 1553 153 LEU HD1 H 0.68 0.05 1 1554 153 LEU HD2 H 0.71 0.05 1 1555 153 LEU HG H 1.79 0.05 1 1556 153 LEU N N 116.98 0.2 1 1557 154 LYS C C 178.88 0.2 1 1558 154 LYS CA C 59.82 0.2 1 1559 154 LYS CB C 32.32 0.2 1 1560 154 LYS CD C 29.82 0.2 1 1561 154 LYS CE C 41.82 0.2 1 1562 154 LYS CG C 25.62 0.2 1 1563 154 LYS H H 8.47 0.02 1 1564 154 LYS HA H 3.96 0.05 1 1565 154 LYS HB2 H 1.80 0.05 2 1566 154 LYS HB3 H 1.94 0.05 2 1567 154 LYS HD2 H 1.65 0.05 1 1568 154 LYS HD3 H 1.65 0.05 1 1569 154 LYS HE2 H 2.91 0.05 1 1570 154 LYS HE3 H 2.91 0.05 1 1571 154 LYS HG2 H 1.47 0.05 2 1572 154 LYS HG3 H 1.65 0.05 2 1573 154 LYS N N 118.48 0.2 1 1574 155 SER C C 174.58 0.2 1 1575 155 SER CA C 59.92 0.2 1 1576 155 SER CB C 63.52 0.2 1 1577 155 SER H H 7.50 0.02 1 1578 155 SER HA H 4.37 0.05 1 1579 155 SER HB2 H 3.94 0.05 1 1580 155 SER HB3 H 3.94 0.05 1 1581 155 SER N N 111.18 0.2 1 1582 156 ARG C C 175.48 0.2 1 1583 156 ARG CA C 55.52 0.2 1 1584 156 ARG CB C 30.92 0.2 1 1585 156 ARG CD C 43.12 0.2 1 1586 156 ARG CG C 27.52 0.2 1 1587 156 ARG H H 7.29 0.02 1 1588 156 ARG HA H 4.34 0.05 1 1589 156 ARG HB2 H 1.74 0.05 2 1590 156 ARG HB3 H 1.97 0.05 2 1591 156 ARG HD2 H 3.02 0.05 1 1592 156 ARG HD3 H 3.02 0.05 1 1593 156 ARG HG2 H 1.65 0.05 1 1594 156 ARG HG3 H 1.65 0.05 1 1596 157 ALA C C 174.78 0.2 1 1597 157 ALA CA C 50.12 0.2 1 1598 157 ALA CB C 17.92 0.2 1 1599 157 ALA H H 7.80 0.02 1 1600 157 ALA HA H 4.56 0.05 1 1601 157 ALA HB H 1.32 0.05 1 1602 157 ALA N N 124.48 0.2 1 1603 158 PRO C C 176.88 0.2 1 1604 158 PRO CA C 63.12 0.2 1 1605 158 PRO CB C 32.02 0.2 1 1606 158 PRO CD C 50.52 0.2 1 1607 158 PRO CG C 27.52 0.2 1 1608 158 PRO HA H 4.46 0.05 1 1609 158 PRO HB2 H 1.89 0.05 2 1610 158 PRO HB3 H 2.27 0.05 2 1611 158 PRO HD2 H 3.62 0.05 2 1612 158 PRO HD3 H 3.76 0.05 2 1613 158 PRO HG2 H 2.00 0.05 1 1614 158 PRO HG3 H 2.00 0.05 1 1615 159 VAL C C 175.98 0.2 1 1616 159 VAL CA C 62.02 0.2 1 1617 159 VAL CB C 33.02 0.2 1 1618 159 VAL CG1 C 21.02 0.2 1 1619 159 VAL CG2 C 21.02 0.2 1 1620 159 VAL H H 7.95 0.02 1 1621 159 VAL HA H 4.08 0.05 1 1622 159 VAL HB H 2.05 0.05 1 1623 159 VAL HG1 H 0.94 0.05 1 1624 159 VAL HG2 H 0.94 0.05 1 1625 159 VAL N N 119.18 0.2 1 1626 160 ALA C C 176.88 0.2 1 1627 160 ALA CA C 52.12 0.2 1 1628 160 ALA CB C 19.52 0.2 1 1629 160 ALA H H 8.28 0.02 1 1630 160 ALA HA H 4.30 0.05 1 1631 160 ALA HB H 1.35 0.05 1 1633 161 ALA C C 175.78 0.2 1 1634 161 ALA CA C 50.12 0.2 1 1635 161 ALA CB C 17.62 0.2 1 1636 161 ALA H H 8.20 0.02 1 1637 161 ALA HA H 4.55 0.05 1 1638 161 ALA HB H 1.33 0.05 1 1639 161 ALA N N 124.08 0.2 1 1640 162 PRO C C 177.18 0.2 1 1641 162 PRO CA C 63.32 0.2 1 1642 162 PRO CB C 32.02 0.2 1 1643 162 PRO CD C 50.52 0.2 1 1644 162 PRO CG C 27.42 0.2 1 1645 162 PRO HA H 4.43 0.05 1 1646 162 PRO HB2 H 1.89 0.05 2 1647 162 PRO HB3 H 2.27 0.05 2 1648 162 PRO HD2 H 3.62 0.05 2 1649 162 PRO HD3 H 3.77 0.05 2 1650 162 PRO HG2 H 2.00 0.05 1 1651 162 PRO HG3 H 2.00 0.05 1 1652 163 SER C C 174.68 0.2 1 1653 163 SER CA C 58.42 0.2 1 1654 163 SER CB C 63.82 0.2 1 1655 163 SER H H 8.33 0.02 1 1656 163 SER HA H 4.21 0.05 1 1657 163 SER HB2 H 3.82 0.05 1 1658 163 SER HB3 H 3.82 0.05 1 1659 163 SER N N 115.18 0.2 1 1660 164 GLN C C 174.68 0.2 1 1661 164 GLN CA C 55.82 0.2 1 1662 164 GLN CB C 30.12 0.2 1 1663 164 GLN CG C 33.82 0.2 1 1664 164 GLN H H 8.36 0.02 1 1665 164 GLN HA H 4.40 0.05 1 1666 164 GLN HB2 H 1.97 0.05 2 1667 164 GLN HB3 H 2.12 0.05 2 1668 164 GLN HG2 H 2.35 0.05 1 1669 164 GLN HG3 H 2.35 0.05 1 1670 164 GLN HE21 H 6.83 0.05 2 1671 164 GLN HE22 H 7.51 0.05 2 1672 164 GLN N N 121.28 0.2 1 1673 164 GLN NE2 N 112.20 0.2 1 1674 165 SER C C 174.38 0.2 1 1675 165 SER CA C 58.32 0.2 1 1676 165 SER CB C 63.92 0.2 1 1677 165 SER H H 8.26 0.02 1 1678 165 SER HA H 4.46 0.05 1 1679 165 SER HB2 H 3.83 0.05 1 1680 165 SER HB3 H 3.83 0.05 1 1681 165 SER N N 116.78 0.2 1 1685 166 VAL CG1 C 21.32 0.2 4 1686 166 VAL CG2 C 20.12 0.2 4 1687 166 VAL H H 8.10 0.02 1 1688 166 VAL HA H 4.17 0.05 1 1689 166 VAL HB H 2.10 0.05 1 1690 166 VAL HG1 H 0.94 0.05 1 1691 166 VAL HG2 H 0.89 0.05 1 1696 167 ALA H H 7.89 0.02 1 1697 167 ALA HA H 4.11 0.05 1 1698 167 ALA HB H 1.30 0.05 1 stop_ save_