data_4985 ####################### # 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 ; _BMRB_accession_number 4985 _BMRB_flat_file_name bmr4985.str _Entry_type original _Submission_date 2001-04-06 _Accession_date 2001-04-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . 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_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 870 "13C chemical shifts" 663 "15N chemical shifts" 166 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-10-08 original author . stop_ _Original_release_date 2001-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _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 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 72 _Year 2001 _Details . 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_molecular_weight . _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_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SiR-FP18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Sulfite reductase flavodoxin-like domain' _Abbreviation_common SiR-FP18 _Molecular_mass 17870 _Mol_thiol_state 'all free' _Details . ############################## # 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 . _Sequence_homology_query_revised_last_date 2015-01-29 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 1YKG "Solution Structure Of The Flavodoxin-Like Domain From The Escherichia Coli Sulfite Reductase" 100.00 167 100.00 100.00 4.10e-115 DBJ BAB37042 "sulfite reductase (NADPH beta subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 599 98.80 99.40 1.91e-107 DBJ BAE76841 "sulfite reductase, alpha subunit, flavoprotein [Escherichia coli str. K-12 substr. W3110]" 100.00 599 99.40 100.00 5.98e-108 DBJ BAG78544 "sulfite reductase beta subunit [Escherichia coli SE11]" 100.00 599 99.40 100.00 6.66e-108 DBJ BAI27026 "sulfite reductase, alpha subunit [Escherichia coli O26:H11 str. 11368]" 100.00 599 99.40 100.00 6.66e-108 DBJ BAI32055 "sulfite reductase, alpha subunit [Escherichia coli O103:H2 str. 12009]" 100.00 599 99.40 100.00 6.66e-108 EMBL CAP77195 "Sulfite reductase [NadPH] flavoprotein alpha-component [Escherichia coli LF82]" 100.00 599 99.40 100.00 5.31e-108 EMBL CAQ33089 "sulfite reductase, flavoprotein subunit, subunit of sulfite reductase, flavoprotein subunit complex and sulfite reductase [Esch" 100.00 599 99.40 100.00 6.88e-108 EMBL CAQ87864 "sulfite reductase, alpha subunit, flavoprotein [Escherichia fergusonii ATCC 35469]" 100.00 599 98.20 98.80 6.87e-107 EMBL CAQ99689 "sulfite reductase, alpha subunit, flavoprotein [Escherichia coli IAI1]" 100.00 599 99.40 100.00 6.66e-108 EMBL CAR04272 "sulfite reductase, alpha subunit, flavoprotein [Escherichia coli S88]" 100.00 599 99.40 100.00 4.72e-108 GB AAA23650 "NADPH-sulfite reducatase flavoprotein component [Escherichia coli]" 100.00 599 100.00 100.00 1.61e-108 GB AAA69274 "sulfite reductase (NADPH) flavoprotein beta subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 599 99.40 100.00 5.98e-108 GB AAC75806 "sulfite reductase, alpha subunit, flavoprotein [Escherichia coli str. K-12 substr. MG1655]" 100.00 599 99.40 100.00 5.98e-108 GB AAG57872 "sulfite reductase (NADPH), flavoprotein beta subunit [Escherichia coli O157:H7 str. EDL933]" 100.00 599 98.80 99.40 1.91e-107 GB AAN44269 "sulfite reductase (NADPH), flavoprotein beta subunit [Shigella flexneri 2a str. 301]" 99.40 599 98.80 100.00 4.42e-107 REF NP_289314 "sulfite reductase subunit alpha [Escherichia coli O157:H7 str. EDL933]" 100.00 599 98.80 99.40 1.91e-107 REF NP_311646 "sulfite reductase subunit alpha [Escherichia coli O157:H7 str. Sakai]" 100.00 599 98.80 99.40 1.91e-107 REF NP_417244 "sulfite reductase, alpha subunit, flavoprotein [Escherichia coli str. K-12 substr. MG1655]" 100.00 599 99.40 100.00 5.98e-108 REF NP_708562 "sulfite reductase subunit alpha [Shigella flexneri 2a str. 301]" 99.40 599 98.80 100.00 4.42e-107 REF NP_755202 "sulfite reductase subunit alpha [Escherichia coli CFT073]" 100.00 599 99.40 100.00 6.38e-108 SP A1AEV0 "RecName: Full=Sulfite reductase [NADPH] flavoprotein alpha-component; Short=SiR-FP [Escherichia coli APEC O1]" 100.00 599 99.40 100.00 4.72e-108 SP A7ZQK7 "RecName: Full=Sulfite reductase [NADPH] flavoprotein alpha-component; Short=SiR-FP [Escherichia coli E24377A]" 100.00 599 99.40 100.00 6.66e-108 SP A8A3P5 "RecName: Full=Sulfite reductase [NADPH] flavoprotein alpha-component; Short=SiR-FP [Escherichia coli HS]" 100.00 599 98.20 98.80 6.66e-107 SP B1IU77 "RecName: Full=Sulfite reductase [NADPH] flavoprotein alpha-component; Short=SiR-FP [Escherichia coli ATCC 8739]" 100.00 599 99.40 100.00 6.66e-108 SP P38038 "RecName: Full=Sulfite reductase [NADPH] flavoprotein alpha-component; Short=SiR-FP [Escherichia coli K-12]" 100.00 599 99.40 100.00 5.98e-108 stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type non-polymer _Name_common "FMN (FLAVIN MONONUCLEOTIDE)" _BMRB_code . _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 11:31:59 2011 ; 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 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H9 H9 H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 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 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? DOUB C4A N5 ? ? SING C4A C10 ? ? SING N5 C5A ? ? DOUB C5A C6 ? ? SING C5A C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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 Bacteria . 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' . . 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 _Details . 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 _Details . 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 _Details . 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 _Details . 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 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_MQ-HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-HNCOCA _Sample_label . save_ save_MQ-COHNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-COHNCA _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HN(CA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _Sample_label . save_ save_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label . save_ save_15N_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_15N_TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _Sample_label . save_ save_(H)C(CO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label . save_ save_H(CCO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_(H)CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-COHNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . 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 _Details . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . 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' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _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 176.1 0.2 1 2 . 3 PRO CA C 63.2 0.2 1 3 . 3 PRO CB C 32.0 0.2 1 4 . 3 PRO CD C 51.3 0.2 1 5 . 3 PRO CG C 27.3 0.2 1 6 . 4 ALA C C 175.6 0.2 1 7 . 4 ALA CA C 52.0 0.2 1 8 . 4 ALA CB C 18.3 0.2 1 9 . 4 ALA H H 8.32 0.02 1 10 . 4 ALA N N 125.7 0.2 1 11 . 5 PRO C C 176.7 0.2 1 12 . 5 PRO CA C 63.0 0.2 1 13 . 5 PRO CB C 32.0 0.2 1 14 . 5 PRO CD C 50.6 0.2 1 15 . 5 PRO CG C 27.3 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 177.4 0.2 1 24 . 6 ALA CA C 52.1 0.2 1 25 . 6 ALA CB C 19.2 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 124.0 0.2 1 30 . 7 ALA C C 177.4 0.2 1 31 . 7 ALA CA C 51.9 0.2 1 32 . 7 ALA CB C 19.5 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 122.8 0.2 1 37 . 8 GLU C C 176.1 0.2 1 38 . 8 GLU CA C 56.0 0.2 1 39 . 8 GLU CB C 31.2 0.2 1 40 . 8 GLU CG C 36.3 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 47 . 8 GLU N N 119.4 0.2 1 48 . 9 MET C C 174.1 0.2 1 49 . 9 MET CA C 52.9 0.2 1 50 . 9 MET CB C 31.8 0.2 1 51 . 9 MET CG C 33.0 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 123.3 0.2 1 59 . 10 PRO C C 176.2 0.2 1 60 . 10 PRO CA C 63.0 0.2 1 61 . 10 PRO CB C 32.4 0.2 1 62 . 10 PRO CD C 50.9 0.2 1 63 . 10 PRO CG C 27.3 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 172.9 0.2 1 72 . 11 GLY CA C 45.6 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 107.8 0.2 1 77 . 12 ILE C C 175.3 0.2 1 78 . 12 ILE CA C 60.9 0.2 1 79 . 12 ILE CB C 41.0 0.2 1 80 . 12 ILE CD1 C 17.6 0.2 1 81 . 12 ILE CG1 C 29.1 0.2 1 82 . 12 ILE CG2 C 18.5 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 123.2 0.2 1 91 . 13 THR C C 172.8 0.2 1 92 . 13 THR CA C 61.5 0.2 1 93 . 13 THR CB C 70.0 0.2 1 94 . 13 THR CG2 C 22.9 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 127.1 0.2 1 100 . 14 ILE C C 174.3 0.2 1 101 . 14 ILE CA C 59.1 0.2 1 102 . 14 ILE CB C 40.5 0.2 1 103 . 14 ILE CD1 C 15.4 0.2 1 104 . 14 ILE CG1 C 26.5 0.2 1 105 . 14 ILE CG2 C 18.2 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 126.4 0.2 1 114 . 15 ILE C C 174.8 0.2 1 115 . 15 ILE CA C 59.2 0.2 1 116 . 15 ILE CB C 39.7 0.2 1 117 . 15 ILE CD1 C 12.8 0.2 1 118 . 15 ILE CG1 C 27.2 0.2 1 119 . 15 ILE CG2 C 16.3 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 126.1 0.2 1 127 . 16 SER C C 172.8 0.2 1 128 . 16 SER CA C 56.0 0.2 1 129 . 16 SER CB C 64.6 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 119.4 0.2 1 135 . 17 ALA C C 174.2 0.2 1 136 . 17 ALA CA C 49.4 0.2 1 137 . 17 ALA CB C 21.0 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 131.3 0.2 1 142 . 18 SER C C 173.9 0.2 1 143 . 18 SER CA C 56.2 0.2 1 144 . 18 SER CB C 67.8 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 118.3 0.2 1 150 . 19 GLN C C 177.8 0.2 1 151 . 19 GLN CA C 57.1 0.2 1 152 . 19 GLN CB C 31.4 0.2 1 153 . 19 GLN CG C 33.3 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 132.6 0.2 1 163 . 19 GLN NE2 N 113.4 0.2 1 164 . 20 THR C C 175.1 0.2 1 165 . 20 THR CA C 59.9 0.2 1 166 . 20 THR CB C 68.2 0.2 1 167 . 20 THR CG2 C 23.1 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 109.2 0.2 1 173 . 21 GLY C C 175.6 0.2 1 174 . 21 GLY CA C 46.8 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 110.3 0.2 1 179 . 22 ASN C C 178.1 0.2 1 180 . 22 ASN CA C 57.2 0.2 1 181 . 22 ASN CB C 36.9 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 128.6 0.2 1 189 . 22 ASN ND2 N 111.5 0.2 1 190 . 23 ALA C C 179.3 0.2 1 191 . 23 ALA CA C 54.4 0.2 1 192 . 23 ALA CB C 18.2 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 126.2 0.2 1 197 . 24 ARG C C 177.9 0.2 1 198 . 24 ARG CA C 57.8 0.2 1 199 . 24 ARG CB C 28.3 0.2 1 200 . 24 ARG CD C 42.3 0.2 1 201 . 24 ARG CG C 26.7 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 114.3 0.2 1 211 . 25 ARG C C 180.9 0.2 1 212 . 25 ARG CA C 59.7 0.2 1 213 . 25 ARG CB C 30.1 0.2 1 214 . 25 ARG CD C 43.6 0.2 1 215 . 25 ARG CG C 28.4 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 119.4 0.2 1 225 . 26 VAL C C 177.3 0.2 1 226 . 26 VAL CA C 66.9 0.2 1 227 . 26 VAL CB C 31.4 0.2 1 228 . 26 VAL CG1 C 23.1 0.2 2 229 . 26 VAL CG2 C 20.8 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 121.9 0.2 1 236 . 27 ALA C C 179.3 0.2 1 237 . 27 ALA CA C 55.8 0.2 1 238 . 27 ALA CB C 18.9 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 121.6 0.2 1 243 . 28 GLU C C 177.8 0.2 1 244 . 28 GLU CA C 59.7 0.2 1 245 . 28 GLU CB C 29.9 0.2 1 246 . 28 GLU CG C 37.7 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 117.5 0.2 1 254 . 29 ALA C C 179.9 0.2 1 255 . 29 ALA CA C 54.9 0.2 1 256 . 29 ALA CB C 17.1 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 121.0 0.2 1 261 . 30 LEU C C 177.8 0.2 1 262 . 30 LEU CA C 57.6 0.2 1 263 . 30 LEU CB C 40.7 0.2 1 264 . 30 LEU CD1 C 27.5 0.2 2 265 . 30 LEU CD2 C 22.6 0.2 2 266 . 30 LEU CG C 27.5 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 118.1 0.2 1 275 . 31 ARG C C 177.6 0.2 1 276 . 31 ARG CA C 60.2 0.2 1 277 . 31 ARG CB C 28.2 0.2 1 278 . 31 ARG CD C 42.9 0.2 1 279 . 31 ARG CG C 25.3 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 120.1 0.2 1 289 . 32 ASP C C 179.4 0.2 1 290 . 32 ASP CA C 57.7 0.2 1 291 . 32 ASP CB C 39.2 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 119.4 0.2 1 297 . 33 ASP C C 179.5 0.2 1 298 . 33 ASP CA C 57.5 0.2 1 299 . 33 ASP CB C 41.0 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 123.5 0.2 1 305 . 34 LEU C C 179.1 0.2 1 306 . 34 LEU CA C 57.9 0.2 1 307 . 34 LEU CB C 41.0 0.2 1 308 . 34 LEU CD1 C 26.6 0.2 2 309 . 34 LEU CG C 24.8 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 121.3 0.2 1 318 . 35 LEU C C 182.7 0.2 1 319 . 35 LEU CA C 57.8 0.2 1 320 . 35 LEU CB C 41.8 0.2 1 321 . 35 LEU CD1 C 26.0 0.2 2 322 . 35 LEU CD2 C 23.0 0.2 2 323 . 35 LEU CG C 26.0 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 120.9 0.2 1 332 . 36 ALA C C 178.7 0.2 1 333 . 36 ALA CA C 54.7 0.2 1 334 . 36 ALA CB C 17.6 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 123.5 0.2 1 339 . 37 ALA C C 175.1 0.2 1 340 . 37 ALA CA C 51.4 0.2 1 341 . 37 ALA CB C 18.2 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 119.6 0.2 1 346 . 38 LYS C C 175.5 0.2 1 347 . 38 LYS CA C 56.9 0.2 1 348 . 38 LYS CB C 28.3 0.2 1 349 . 38 LYS CD C 28.8 0.2 1 350 . 38 LYS CE C 42.4 0.2 1 351 . 38 LYS CG C 25.0 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 112.2 0.2 1 363 . 39 LEU C C 175.9 0.2 1 364 . 39 LEU CA C 53.5 0.2 1 365 . 39 LEU CB C 42.6 0.2 1 366 . 39 LEU CD1 C 26.1 0.2 2 367 . 39 LEU CD2 C 23.2 0.2 2 368 . 39 LEU CG C 27.1 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 118.4 0.2 1 377 . 40 ASN C C 174.0 0.2 1 378 . 40 ASN CA C 53.1 0.2 1 379 . 40 ASN CB C 38.6 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 119.1 0.2 1 387 . 40 ASN ND2 N 112.0 0.2 1 388 . 41 VAL C C 172.6 0.2 1 389 . 41 VAL CA C 58.6 0.2 1 390 . 41 VAL CB C 34.9 0.2 1 391 . 41 VAL CG1 C 23.4 0.2 2 392 . 41 VAL CG2 C 19.8 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 122.0 0.2 1 399 . 42 LYS C C 172.8 0.2 1 400 . 42 LYS CA C 54.9 0.2 1 401 . 42 LYS CB C 35.8 0.2 1 402 . 42 LYS CD C 29.4 0.2 1 403 . 42 LYS CE C 42.0 0.2 1 404 . 42 LYS CG C 24.5 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 126.9 0.2 1 416 . 43 LEU C C 174.9 0.2 1 417 . 43 LEU CA C 53.7 0.2 1 418 . 43 LEU CB C 44.3 0.2 1 419 . 43 LEU CD1 C 27.2 0.2 2 420 . 43 LEU CD2 C 25.5 0.2 2 421 . 43 LEU CG C 28.1 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 126.3 0.2 1 430 . 44 VAL C C 174.3 0.2 1 431 . 44 VAL CA C 59.7 0.2 1 432 . 44 VAL CB C 35.8 0.2 1 433 . 44 VAL CG1 C 21.1 0.2 1 434 . 44 VAL CG2 C 21.1 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 129.2 0.2 1 441 . 45 ASN C C 178.0 0.2 1 442 . 45 ASN CA C 53.2 0.2 1 443 . 45 ASN CB C 37.8 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 123.6 0.2 1 451 . 45 ASN ND2 N 112.0 0.2 1 452 . 46 ALA C C 179.2 0.2 1 453 . 46 ALA CA C 55.4 0.2 1 454 . 46 ALA CB C 18.3 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 126.3 0.2 1 459 . 47 GLY C C 174.4 0.2 1 460 . 47 GLY CA C 47.2 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 103.7 0.2 1 465 . 48 ASP C C 175.9 0.2 1 466 . 48 ASP CA C 53.5 0.2 1 467 . 48 ASP CB C 43.0 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 117.0 0.2 1 473 . 49 TYR C C 175.7 0.2 1 474 . 49 TYR CA C 58.7 0.2 1 475 . 49 TYR CB C 39.4 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 122.2 0.2 1 481 . 50 LYS C C 175.5 0.2 1 482 . 50 LYS CA C 54.6 0.2 1 483 . 50 LYS CB C 28.9 0.2 1 484 . 50 LYS CD C 24.2 0.2 1 485 . 50 LYS CE C 42.3 0.2 1 486 . 50 LYS CG C 24.2 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 130.1 0.2 1 498 . 51 PHE C C 176.0 0.2 1 499 . 51 PHE CA C 58.0 0.2 1 500 . 51 PHE CB C 38.5 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 121.4 0.2 1 506 . 52 LYS C C 178.3 0.2 1 507 . 52 LYS CA C 59.0 0.2 1 508 . 52 LYS CB C 31.4 0.2 1 509 . 52 LYS CD C 29.2 0.2 1 510 . 52 LYS CE C 41.9 0.2 1 511 . 52 LYS CG C 25.9 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 119.3 0.2 1 523 . 53 GLN C C 177.6 0.2 1 524 . 53 GLN CA C 55.5 0.2 1 525 . 53 GLN CB C 28.6 0.2 1 526 . 53 GLN CG C 34.1 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 116.0 0.2 1 536 . 53 GLN NE2 N 111.4 0.2 1 537 . 54 ILE C C 174.7 0.2 1 538 . 54 ILE CA C 64.6 0.2 1 539 . 54 ILE CB C 39.0 0.2 1 540 . 54 ILE CD1 C 13.9 0.2 1 541 . 54 ILE CG1 C 28.3 0.2 1 542 . 54 ILE CG2 C 16.7 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 122.2 0.2 1 551 . 55 ALA C C 178.9 0.2 1 552 . 55 ALA CA C 53.2 0.2 1 553 . 55 ALA CB C 18.3 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 119.6 0.2 1 558 . 56 SER C C 174.7 0.2 1 559 . 56 SER CA C 59.1 0.2 1 560 . 56 SER CB C 64.0 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 112.4 0.2 1 566 . 57 GLU C C 176.2 0.2 1 567 . 57 GLU CA C 55.9 0.2 1 568 . 57 GLU CB C 28.8 0.2 1 569 . 57 GLU CG C 34.5 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 120.9 0.2 1 577 . 58 LYS C C 178.2 0.2 1 578 . 58 LYS CA C 57.1 0.2 1 579 . 58 LYS CB C 34.3 0.2 1 580 . 58 LYS CD C 28.6 0.2 1 581 . 58 LYS CE C 42.5 0.2 1 582 . 58 LYS CG C 25.5 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 123.6 0.2 1 594 . 59 LEU C C 173.1 0.2 1 595 . 59 LEU CA C 54.4 0.2 1 596 . 59 LEU CB C 45.6 0.2 1 597 . 59 LEU CD1 C 26.3 0.2 2 598 . 59 LEU CD2 C 24.4 0.2 2 599 . 59 LEU CG C 27.3 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 123.2 0.2 1 608 . 60 LEU C C 173.6 0.2 1 609 . 60 LEU CA C 52.9 0.2 1 610 . 60 LEU CB C 47.1 0.2 1 611 . 60 LEU CD1 C 26.0 0.2 2 612 . 60 LEU CD2 C 23.2 0.2 2 613 . 60 LEU CG C 27.0 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 126.1 0.2 1 622 . 61 ILE C C 174.7 0.2 1 623 . 61 ILE CA C 57.4 0.2 1 624 . 61 ILE CB C 38.7 0.2 1 625 . 61 ILE CD1 C 11.5 0.2 1 626 . 61 ILE CG1 C 27.0 0.2 1 627 . 61 ILE CG2 C 18.4 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 126.3 0.2 1 636 . 62 VAL C C 173.6 0.2 1 637 . 62 VAL CA C 61.2 0.2 1 638 . 62 VAL CB C 34.3 0.2 1 639 . 62 VAL CG1 C 19.8 0.2 1 640 . 62 VAL CG2 C 19.8 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 126.1 0.2 1 647 . 63 VAL C C 174.2 0.2 1 648 . 63 VAL CA C 60.9 0.2 1 649 . 63 VAL CB C 32.7 0.2 1 650 . 63 VAL CG1 C 22.1 0.2 2 651 . 63 VAL CG2 C 20.8 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 127.7 0.2 1 658 . 64 THR C C 172.8 0.2 1 659 . 64 THR CA C 57.6 0.2 1 660 . 64 THR CB C 70.8 0.2 1 661 . 64 THR CG2 C 19.8 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 117.2 0.2 1 667 . 65 SER C C 174.2 0.2 1 668 . 65 SER CA C 56.8 0.2 1 669 . 65 SER CB C 65.6 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 124.2 0.2 1 675 . 66 THR C C 172.7 0.2 1 676 . 66 THR CA C 62.7 0.2 1 677 . 66 THR CB C 71.3 0.2 1 678 . 66 THR CG2 C 22.8 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 110.5 0.2 1 684 . 67 GLN C C 172.5 0.2 1 685 . 67 GLN CA C 52.7 0.2 1 686 . 67 GLN CB C 28.8 0.2 1 687 . 67 GLN CG C 33.8 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 127.3 0.2 1 697 . 67 GLN NE2 N 114.4 0.2 1 698 . 68 GLY C C 175.3 0.2 1 699 . 68 GLY CA C 47.2 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 102.7 0.2 1 704 . 69 GLU C C 175.9 0.2 1 705 . 69 GLU CA C 56.8 0.2 1 706 . 69 GLU CB C 27.0 0.2 1 707 . 69 GLU CG C 36.6 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 118.5 0.2 1 715 . 70 GLY C C 173.2 0.2 1 716 . 70 GLY CA C 46.4 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 2 720 . 70 GLY N N 105.3 0.2 1 721 . 71 GLU C C 172.4 0.2 1 722 . 71 GLU CA C 54.0 0.2 1 723 . 71 GLU CB C 28.4 0.2 1 724 . 71 GLU CG C 41.5 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 2 731 . 71 GLU N N 120.7 0.2 1 732 . 73 PRO C C 176.5 0.2 1 733 . 73 PRO CA C 62.5 0.2 1 734 . 73 PRO CB C 32.7 0.2 1 735 . 73 PRO CD C 49.9 0.2 1 736 . 73 PRO CG C 28.3 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 179.4 0.2 1 745 . 74 GLU CA C 60.1 0.2 1 746 . 74 GLU CB C 30.1 0.2 1 747 . 74 GLU CG C 36.4 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 123.5 0.2 1 755 . 75 GLU C C 175.3 0.2 1 756 . 75 GLU CA C 57.8 0.2 1 757 . 75 GLU CB C 28.9 0.2 1 758 . 75 GLU CG C 35.3 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 114.5 0.2 1 766 . 76 ALA C C 176.1 0.2 1 767 . 76 ALA CA C 50.1 0.2 1 768 . 76 ALA CB C 21.6 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 120.4 0.2 1 773 . 77 VAL C C 177.4 0.2 1 774 . 77 VAL CA C 67.7 0.2 1 775 . 77 VAL CB C 31.7 0.2 1 776 . 77 VAL CG1 C 24.2 0.2 2 777 . 77 VAL CG2 C 20.8 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 122.5 0.2 1 784 . 78 ALA C C 180.2 0.2 1 785 . 78 ALA CA C 55.8 0.2 1 786 . 78 ALA CB C 17.7 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 122.0 0.2 1 791 . 79 LEU C C 177.0 0.2 1 792 . 79 LEU CA C 57.8 0.2 1 793 . 79 LEU CB C 41.8 0.2 1 794 . 79 LEU CD1 C 26.0 0.2 2 795 . 79 LEU CD2 C 23.4 0.2 2 796 . 79 LEU CG C 27.7 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 121.2 0.2 1 805 . 80 HIS C C 176.5 0.2 1 806 . 80 HIS CA C 61.8 0.2 1 807 . 80 HIS CB C 32.2 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 119.7 0.2 1 813 . 81 LYS C C 179.8 0.2 1 814 . 81 LYS CA C 59.7 0.2 1 815 . 81 LYS CB C 32.5 0.2 1 816 . 81 LYS CD C 29.4 0.2 1 817 . 81 LYS CE C 42.1 0.2 1 818 . 81 LYS CG C 25.7 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 116.8 0.2 1 830 . 82 PHE C C 179.3 0.2 1 831 . 82 PHE CA C 60.5 0.2 1 832 . 82 PHE CB C 39.4 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 118.4 0.2 1 838 . 83 LEU C C 176.3 0.2 1 839 . 83 LEU CA C 57.3 0.2 1 840 . 83 LEU CB C 41.5 0.2 1 841 . 83 LEU CD1 C 26.0 0.2 2 842 . 83 LEU CD2 C 22.1 0.2 2 843 . 83 LEU CG C 26.0 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 119.1 0.2 1 852 . 84 PHE C C 174.9 0.2 1 853 . 84 PHE CA C 58.7 0.2 1 854 . 84 PHE CB C 38.1 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 2 859 . 84 PHE N N 114.5 0.2 1 860 . 85 SER C C 175.4 0.2 1 861 . 85 SER CA C 57.9 0.2 1 862 . 85 SER CB C 65.8 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 117.4 0.2 1 868 . 86 LYS C C 177.0 0.2 1 869 . 86 LYS CA C 57.6 0.2 1 870 . 86 LYS CB C 31.9 0.2 1 871 . 86 LYS CD C 29.1 0.2 1 872 . 86 LYS CE C 42.0 0.2 1 873 . 86 LYS CG C 25.0 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 175.1 0.2 1 884 . 87 LYS CA C 55.2 0.2 1 885 . 87 LYS CB C 32.5 0.2 1 886 . 87 LYS CD C 28.9 0.2 1 887 . 87 LYS CE C 42.1 0.2 1 888 . 87 LYS CG C 25.2 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 2 899 . 87 LYS N N 116.6 0.2 1 900 . 88 ALA C C 175.1 0.2 1 901 . 88 ALA CA C 50.3 0.2 1 902 . 88 ALA CB C 17.9 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 123.5 0.2 1 907 . 89 PRO C C 173.9 0.2 1 908 . 89 PRO CA C 62.0 0.2 1 909 . 89 PRO CB C 32.2 0.2 1 910 . 89 PRO CD C 50.6 0.2 1 911 . 89 PRO CG C 26.7 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 177.6 0.2 1 920 . 90 LYS CA C 55.8 0.2 1 921 . 90 LYS CB C 32.8 0.2 1 922 . 90 LYS CD C 28.8 0.2 1 923 . 90 LYS CE C 42.3 0.2 1 924 . 90 LYS CG C 25.0 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 114.4 0.2 1 936 . 91 LEU C C 176.6 0.2 1 937 . 91 LEU CA C 53.4 0.2 1 938 . 91 LEU CB C 40.7 0.2 1 939 . 91 LEU CD1 C 26.3 0.2 2 940 . 91 LEU CD2 C 23.3 0.2 2 941 . 91 LEU CG C 26.8 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 124.5 0.2 1 950 . 92 GLU C C 177.0 0.2 1 951 . 92 GLU CA C 57.6 0.2 1 952 . 92 GLU CB C 31.1 0.2 1 953 . 92 GLU CG C 36.8 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 118.4 0.2 1 961 . 93 ASN C C 173.8 0.2 1 962 . 93 ASN CA C 53.0 0.2 1 963 . 93 ASN CB C 39.6 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 118.0 0.2 1 971 . 93 ASN ND2 N 112.2 0.2 1 972 . 94 THR C C 172.6 0.2 1 973 . 94 THR CA C 62.7 0.2 1 974 . 94 THR CB C 72.0 0.2 1 975 . 94 THR CG2 C 22.3 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 117.7 0.2 1 981 . 95 ALA C C 176.2 0.2 1 982 . 95 ALA CA C 49.7 0.2 1 983 . 95 ALA CB C 20.6 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 131.2 0.2 1 988 . 96 PHE C C 173.0 0.2 1 989 . 96 PHE CA C 55.5 0.2 1 990 . 96 PHE CB C 45.8 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 117.8 0.2 1 996 . 97 ALA C C 175.8 0.2 1 997 . 97 ALA CA C 51.9 0.2 1 998 . 97 ALA CB C 23.1 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 119.9 0.2 1 1003 . 98 VAL C C 174.5 0.2 1 1004 . 98 VAL CA C 61.4 0.2 1 1005 . 98 VAL CB C 35.8 0.2 1 1006 . 98 VAL CG1 C 21.1 0.2 2 1007 . 98 VAL CG2 C 20.7 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 120.4 0.2 1 1014 . 99 PHE C C 172.9 0.2 1 1015 . 99 PHE CA C 56.9 0.2 1 1016 . 99 PHE CB C 40.7 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 130.4 0.2 1 1022 . 100 SER C C 171.5 0.2 1 1023 . 100 SER CA C 54.6 0.2 1 1024 . 100 SER CB C 64.6 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 122.1 0.2 1 1030 . 101 LEU C C 177.8 0.2 1 1031 . 101 LEU CA C 55.2 0.2 1 1032 . 101 LEU CB C 44.6 0.2 1 1033 . 101 LEU CD1 C 26.6 0.2 4 1034 . 101 LEU CD2 C 26.6 0.2 4 1035 . 101 LEU CG C 29.3 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 122.7 0.2 1 1044 . 102 GLY C C 173.4 0.2 1 1045 . 102 GLY CA C 46.6 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 112.5 0.2 1 1050 . 103 ASP C C 176.9 0.2 1 1051 . 103 ASP CA C 53.1 0.2 1 1052 . 103 ASP CB C 44.1 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 120.2 0.2 1 1058 . 104 THR C C 175.2 0.2 1 1059 . 104 THR CA C 60.0 0.2 1 1060 . 104 THR CB C 61.4 0.2 1 1061 . 104 THR CG2 C 18.1 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 123.1 0.2 1 1067 . 105 SER C C 174.7 0.2 1 1068 . 105 SER CA C 60.4 0.2 1 1069 . 105 SER CB C 63.0 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 119.2 0.2 1 1075 . 106 TYR C C 175.3 0.2 1 1076 . 106 TYR CA C 57.9 0.2 1 1077 . 106 TYR CB C 38.5 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 121.1 0.2 1 1083 . 107 GLU C C 177.5 0.2 1 1084 . 107 GLU CA C 58.7 0.2 1 1085 . 107 GLU CB C 29.9 0.2 1 1086 . 107 GLU CG C 35.4 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 120.0 0.2 1 1094 . 108 PHE C C 178.1 0.2 1 1095 . 108 PHE CA C 55.5 0.2 1 1096 . 108 PHE CB C 36.4 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 117.8 0.2 1 1102 . 109 PHE C C 176.6 0.2 1 1103 . 109 PHE CA C 56.4 0.2 1 1104 . 109 PHE CB C 39.0 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 125.7 0.2 1 1110 . 110 CYS C C 174.7 0.2 1 1111 . 110 CYS CA C 63.2 0.2 1 1112 . 110 CYS CB C 24.8 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 121.2 0.2 1 1118 . 111 GLN C C 176.4 0.2 1 1119 . 111 GLN CA C 58.8 0.2 1 1120 . 111 GLN CB C 29.9 0.2 1 1121 . 111 GLN CG C 33.3 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 116.6 0.2 1 1131 . 111 GLN NE2 N 111.7 0.2 1 1132 . 112 SER C C 177.0 0.2 1 1133 . 112 SER CA C 61.7 0.2 1 1134 . 112 SER CB C 63.0 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 112.2 0.2 1 1140 . 113 GLY C C 175.9 0.2 1 1141 . 113 GLY CA C 47.1 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 105.5 0.2 1 1146 . 114 LYS C C 179.1 0.2 1 1147 . 114 LYS CA C 60.9 0.2 1 1148 . 114 LYS CB C 32.2 0.2 1 1149 . 114 LYS CD C 30.1 0.2 1 1150 . 114 LYS CE C 42.7 0.2 1 1151 . 114 LYS CG C 26.1 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 121.7 0.2 1 1163 . 115 ASP C C 178.2 0.2 1 1164 . 115 ASP CA C 57.2 0.2 1 1165 . 115 ASP CB C 40.4 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 120.9 0.2 1 1171 . 116 PHE C C 176.8 0.2 1 1172 . 116 PHE CA C 63.0 0.2 1 1173 . 116 PHE CB C 39.2 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 116.1 0.2 1 1179 . 117 ASP C C 177.1 0.2 1 1180 . 117 ASP CA C 57.5 0.2 1 1181 . 117 ASP CB C 45.4 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 116.0 0.2 1 1187 . 118 SER C C 177.9 0.2 1 1188 . 118 SER CA C 60.9 0.2 1 1189 . 118 SER CB C 63.1 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 110.9 0.2 1 1195 . 119 LYS C C 177.8 0.2 1 1196 . 119 LYS CA C 56.7 0.2 1 1197 . 119 LYS CB C 30.0 0.2 1 1198 . 119 LYS CD C 25.0 0.2 1 1199 . 119 LYS CE C 40.4 0.2 1 1200 . 119 LYS CG C 24.0 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 123.3 0.2 1 1212 . 120 LEU C C 178.7 0.2 1 1213 . 120 LEU CA C 58.5 0.2 1 1214 . 120 LEU CB C 38.1 0.2 1 1215 . 120 LEU CD1 C 25.6 0.2 2 1216 . 120 LEU CD2 C 23.1 0.2 2 1217 . 120 LEU CG C 26.8 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 116.6 0.2 1 1226 . 121 ALA C C 181.7 0.2 1 1227 . 121 ALA CA C 54.1 0.2 1 1228 . 121 ALA CB C 18.8 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 117.9 0.2 1 1233 . 122 GLU C C 179.1 0.2 1 1234 . 122 GLU CA C 59.5 0.2 1 1235 . 122 GLU CB C 30.2 0.2 1 1236 . 122 GLU CG C 36.2 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 123.8 0.2 1 1244 . 123 LEU C C 176.7 0.2 1 1245 . 123 LEU CA C 55.5 0.2 1 1246 . 123 LEU CB C 41.2 0.2 1 1247 . 123 LEU CD1 C 25.7 0.2 2 1248 . 123 LEU CD2 C 20.8 0.2 2 1249 . 123 LEU CG C 26.3 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 116.0 0.2 1 1258 . 124 GLY C C 174.9 0.2 1 1259 . 124 GLY CA C 44.6 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 106.4 0.2 1 1264 . 125 GLY C C 172.5 0.2 1 1265 . 125 GLY CA C 45.4 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 109.6 0.2 1 1270 . 126 GLU C C 174.3 0.2 1 1271 . 126 GLU CA C 54.4 0.2 1 1272 . 126 GLU CB C 31.2 0.2 1 1273 . 126 GLU CG C 35.5 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 125.0 0.2 1 1281 . 127 ARG C C 177.5 0.2 1 1282 . 127 ARG CA C 56.7 0.2 1 1283 . 127 ARG CB C 30.1 0.2 1 1284 . 127 ARG CD C 43.6 0.2 1 1285 . 127 ARG CG C 30.1 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 129.1 0.2 1 1295 . 128 LEU C C 176.2 0.2 1 1296 . 128 LEU CA C 56.8 0.2 1 1297 . 128 LEU CB C 44.6 0.2 4 1298 . 128 LEU CD1 C 24.7 0.2 2 1299 . 128 LEU CD2 C 24.0 0.2 2 1300 . 128 LEU CG C 26.5 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 128.7 0.2 1 1309 . 129 LEU C C 174.8 0.2 1 1310 . 129 LEU CA C 53.4 0.2 1 1311 . 129 LEU CB C 47.0 0.2 1 1312 . 129 LEU CD1 C 26.6 0.2 2 1313 . 129 LEU CD2 C 25.1 0.2 2 1314 . 129 LEU CG C 27.2 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 113.7 0.2 1 1323 . 130 ASP C C 176.8 0.2 1 1324 . 130 ASP CA C 54.9 0.2 1 1325 . 130 ASP CB C 40.7 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 119.9 0.2 1 1331 . 131 ARG C C 175.8 0.2 1 1332 . 131 ARG CA C 57.3 0.2 1 1333 . 131 ARG CB C 31.6 0.2 1 1334 . 131 ARG CD C 42.5 0.2 1 1335 . 131 ARG CG C 29.2 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 125.9 0.2 1 1345 . 132 VAL C C 172.8 0.2 1 1346 . 132 VAL CA C 61.7 0.2 1 1347 . 132 VAL CB C 34.4 0.2 1 1348 . 132 VAL CG1 C 22.9 0.2 2 1349 . 132 VAL CG2 C 21.6 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 125.8 0.2 1 1356 . 133 ASP C C 173.8 0.2 1 1357 . 133 ASP CA C 52.7 0.2 1 1358 . 133 ASP CB C 41.5 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 127.8 0.2 1 1364 . 134 ALA C C 174.3 0.2 1 1365 . 134 ALA CA C 50.6 0.2 1 1366 . 134 ALA CB C 22.1 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 128.9 0.2 1 1371 . 135 ASP C C 176.6 0.2 1 1372 . 135 ASP CA C 51.2 0.2 1 1373 . 135 ASP CB C 43.4 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 122.5 0.2 1 1379 . 136 VAL C C 178.4 0.2 1 1380 . 136 VAL CA C 66.7 0.2 1 1381 . 136 VAL CB C 32.5 0.2 1 1382 . 136 VAL CG1 C 22.2 0.2 2 1383 . 136 VAL CG2 C 21.9 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 117.3 0.2 1 1390 . 137 GLU C C 176.3 0.2 1 1391 . 137 GLU CA C 55.0 0.2 1 1392 . 137 GLU CB C 27.5 0.2 1 1393 . 137 GLU CG C 36.1 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 118.1 0.2 1 1401 . 138 TYR C C 176.5 0.2 1 1402 . 138 TYR CA C 57.2 0.2 1 1403 . 138 TYR CB C 39.8 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 120.0 0.2 1 1409 . 139 GLN C C 178.9 0.2 1 1410 . 139 GLN CA C 60.9 0.2 1 1411 . 139 GLN CB C 27.5 0.2 1 1412 . 139 GLN CG C 33.5 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 123.4 0.2 1 1422 . 139 GLN NE2 N 111.0 0.2 1 1423 . 140 ALA C C 180.4 0.2 1 1424 . 140 ALA CA C 55.3 0.2 1 1425 . 140 ALA CB C 17.6 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 123.5 0.2 1 1430 . 141 ALA C C 181.5 0.2 1 1431 . 141 ALA CA C 55.0 0.2 1 1432 . 141 ALA CB C 18.2 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 122.2 0.2 1 1437 . 142 ALA C C 179.3 0.2 1 1438 . 142 ALA CA C 55.2 0.2 1 1439 . 142 ALA CB C 19.1 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 119.9 0.2 1 1444 . 143 SER C C 177.4 0.2 1 1445 . 143 SER CA C 62.0 0.2 1 1446 . 143 SER CB C 62.5 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 114.3 0.2 1 1452 . 144 GLU C C 178.4 0.2 1 1453 . 144 GLU CA C 59.4 0.2 1 1454 . 144 GLU CB C 29.9 0.2 1 1455 . 144 GLU CG C 36.4 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 122.0 0.2 1 1463 . 145 TRP C C 177.1 0.2 1 1464 . 145 TRP CA C 62.0 0.2 1 1465 . 145 TRP CB C 28.6 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 120.3 0.2 1 1471 . 146 ARG C C 177.5 0.2 1 1472 . 146 ARG CA C 60.4 0.2 1 1473 . 146 ARG CB C 29.9 0.2 1 1474 . 146 ARG CD C 43.8 0.2 1 1475 . 146 ARG CG C 29.0 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 117.0 0.2 1 1485 . 147 ALA C C 180.7 0.2 1 1486 . 147 ALA CA C 54.9 0.2 1 1487 . 147 ALA CB C 17.7 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 117.3 0.2 1 1492 . 148 ARG C C 179.7 0.2 1 1493 . 148 ARG CA C 59.2 0.2 1 1494 . 148 ARG CB C 30.9 0.2 1 1495 . 148 ARG CD C 43.9 0.2 1 1496 . 148 ARG CG C 28.0 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 117.9 0.2 1 1506 . 149 VAL C C 177.3 0.2 1 1507 . 149 VAL CA C 66.4 0.2 1 1508 . 149 VAL CB C 30.6 0.2 1 1509 . 149 VAL CG1 C 22.8 0.2 2 1510 . 149 VAL CG2 C 22.2 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 122.8 0.2 1 1517 . 150 VAL C C 177.7 0.2 1 1518 . 150 VAL CA C 67.6 0.2 1 1519 . 150 VAL CB C 31.2 0.2 1 1520 . 150 VAL CG1 C 23.4 0.2 2 1521 . 150 VAL CG2 C 21.3 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 120.0 0.2 1 1528 . 151 ASP C C 178.8 0.2 1 1529 . 151 ASP CA C 57.5 0.2 1 1530 . 151 ASP CB C 41.1 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 117.0 0.2 1 1536 . 152 ALA C C 180.6 0.2 1 1537 . 152 ALA CA C 54.4 0.2 1 1538 . 152 ALA CB C 17.8 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 121.2 0.2 1 1543 . 153 LEU C C 179.3 0.2 1 1544 . 153 LEU CA C 57.3 0.2 1 1545 . 153 LEU CB C 41.3 0.2 1 1546 . 153 LEU CD1 C 26.8 0.2 2 1547 . 153 LEU CD2 C 24.2 0.2 2 1548 . 153 LEU CG C 27.2 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 117.5 0.2 1 1557 . 154 LYS C C 178.8 0.2 1 1558 . 154 LYS CA C 59.8 0.2 1 1559 . 154 LYS CB C 32.3 0.2 1 1560 . 154 LYS CD C 29.8 0.2 1 1561 . 154 LYS CE C 41.8 0.2 1 1562 . 154 LYS CG C 25.6 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 119.0 0.2 1 1574 . 155 SER C C 174.5 0.2 1 1575 . 155 SER CA C 59.9 0.2 1 1576 . 155 SER CB C 63.5 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 111.7 0.2 1 1582 . 156 ARG C C 175.4 0.2 1 1583 . 156 ARG CA C 55.5 0.2 1 1584 . 156 ARG CB C 30.9 0.2 1 1585 . 156 ARG CD C 43.1 0.2 1 1586 . 156 ARG CG C 27.5 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 1595 . 156 ARG N N 119.8 0.2 1 1596 . 157 ALA C C 174.7 0.2 1 1597 . 157 ALA CA C 50.1 0.2 1 1598 . 157 ALA CB C 17.9 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 125.0 0.2 1 1603 . 158 PRO C C 176.8 0.2 1 1604 . 158 PRO CA C 63.1 0.2 1 1605 . 158 PRO CB C 32.0 0.2 1 1606 . 158 PRO CD C 50.5 0.2 1 1607 . 158 PRO CG C 27.5 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 175.9 0.2 1 1616 . 159 VAL CA C 62.0 0.2 1 1617 . 159 VAL CB C 33.0 0.2 1 1618 . 159 VAL CG1 C 21.0 0.2 1 1619 . 159 VAL CG2 C 21.0 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 119.7 0.2 1 1626 . 160 ALA C C 176.8 0.2 1 1627 . 160 ALA CA C 52.1 0.2 1 1628 . 160 ALA CB C 19.5 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 1632 . 160 ALA N N 127.6 0.2 1 1633 . 161 ALA C C 175.7 0.2 1 1634 . 161 ALA CA C 50.1 0.2 1 1635 . 161 ALA CB C 17.6 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 124.6 0.2 1 1640 . 162 PRO C C 177.1 0.2 1 1641 . 162 PRO CA C 63.3 0.2 1 1642 . 162 PRO CB C 32.0 0.2 1 1643 . 162 PRO CD C 50.5 0.2 1 1644 . 162 PRO CG C 27.4 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 174.6 0.2 1 1653 . 163 SER CA C 58.4 0.2 1 1654 . 163 SER CB C 63.8 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 115.7 0.2 1 1660 . 164 GLN C C 174.6 0.2 1 1661 . 164 GLN CA C 55.8 0.2 1 1662 . 164 GLN CB C 30.1 0.2 1 1663 . 164 GLN CG C 33.8 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 121.8 0.2 1 1673 . 164 GLN NE2 N 112.2 0.2 1 1674 . 165 SER C C 174.3 0.2 1 1675 . 165 SER CA C 58.3 0.2 1 1676 . 165 SER CB C 63.9 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 117.3 0.2 1 1682 . 166 VAL C C 174.9 0.2 1 1683 . 166 VAL CA C 62.2 0.2 1 1684 . 166 VAL CB C 32.9 0.2 1 1685 . 166 VAL CG1 C 21.3 0.2 4 1686 . 166 VAL CG2 C 20.1 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 1692 . 166 VAL N N 121.5 0.2 1 1693 . 167 ALA C C 182.3 0.2 1 1694 . 167 ALA CA C 53.5 0.2 1 1695 . 167 ALA CB C 19.9 0.2 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 1699 . 167 ALA N N 132.6 0.2 1 stop_ save_