data_5070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics of the anticodon-arm binding domain of Bacillus stearothermophilus tyrosyl-tRNA synthetase ; _BMRB_accession_number 5070 _BMRB_flat_file_name bmr5070.str _Entry_type original _Submission_date 2001-07-06 _Accession_date 2001-07-06 _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 Guijarro J. Inaki . 2 Pintar Alessandro . . 3 Prochnicka-Chalufour Ada . . 4 Guez Valerie . . 5 Gilquin Bernard . . 6 Bedouelle Hugues . . 7 Delepierre Muriel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 548 "13C chemical shifts" 368 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-03-29 original author . stop_ _Original_release_date 2002-03-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics of the anticodon-arm binding domain of Bacillus stearothermophilus tyrosyl-tRNA synthetase ; _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 Guijarro J. Inaki . 2 Pintar Alessandro . . 3 Prochnicka-Chalufour Ada . . 4 Guez Valerie . . 5 Gilquin Bernard . . 6 Bedouelle Hugues . . 7 Delepierre Muriel . . stop_ _Journal_abbreviation Structure _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 311 _Page_last 317 _Year 2002 _Details . loop_ _Keyword '1H, 13C and 15N assigned chemical shifts' 'C-terminal domain of tyrosyl-tRNA synthetase' stop_ save_ ################################## # Molecular system description # ################################## save_system_C-ter._domain_of_TyrRS _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of tyrosyl-tRNA synthetase' _Abbreviation_common 'C-ter. domain of TyrRS' _Enzyme_commission_number 6.1.1.1 loop_ _Mol_system_component_name _Mol_label 'TyrRS C-ter. domain' $tyrRS(D4) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'tyrosyl-tRNA synthetase' 'anticodon-arm binding domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tyrRS(D4) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TyrRS C-terminal domain' _Abbreviation_common TyrRS _Molecular_mass 11980.57 _Mol_thiol_state 'not present' _Details ; The molecule is a recombinant protein (TyrRS(D4)) corresponding to residues 321-419 of B. stearothermophilus tyrosyl-tRNA synthetase with a C-terminal extension (LEHHHHHH). ; ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; ALFSGDIANLTAAEIEQGFK DVPSFVHEGGDVPLVELLVS AGISPSKRQAREDIQNGAIY VNGERLQDVGAILTAEHRLE GRFTVIRRGKKKYYLIRYAL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LEU 3 PHE 4 SER 5 GLY 6 ASP 7 ILE 8 ALA 9 ASN 10 LEU 11 THR 12 ALA 13 ALA 14 GLU 15 ILE 16 GLU 17 GLN 18 GLY 19 PHE 20 LYS 21 ASP 22 VAL 23 PRO 24 SER 25 PHE 26 VAL 27 HIS 28 GLU 29 GLY 30 GLY 31 ASP 32 VAL 33 PRO 34 LEU 35 VAL 36 GLU 37 LEU 38 LEU 39 VAL 40 SER 41 ALA 42 GLY 43 ILE 44 SER 45 PRO 46 SER 47 LYS 48 ARG 49 GLN 50 ALA 51 ARG 52 GLU 53 ASP 54 ILE 55 GLN 56 ASN 57 GLY 58 ALA 59 ILE 60 TYR 61 VAL 62 ASN 63 GLY 64 GLU 65 ARG 66 LEU 67 GLN 68 ASP 69 VAL 70 GLY 71 ALA 72 ILE 73 LEU 74 THR 75 ALA 76 GLU 77 HIS 78 ARG 79 LEU 80 GLU 81 GLY 82 ARG 83 PHE 84 THR 85 VAL 86 ILE 87 ARG 88 ARG 89 GLY 90 LYS 91 LYS 92 LYS 93 TYR 94 TYR 95 LEU 96 ILE 97 ARG 98 TYR 99 ALA 100 LEU 101 GLU 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS 107 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1JH3 "Solution Structure Of Tyrosyl-Trna Synthetase C-Terminal Domain" 100.00 107 100.00 100.00 2.95e-70 PDB 2TS1 "Structure Of Tyrosyl-TRNA SYNTHETASE REFINED AT 2.3 ANGSTROMS Resolution. Interaction Of The Enzyme With The Tyrosyl Adenylate " 92.52 419 100.00 100.00 9.65e-61 PDB 3TS1 "Structure Of Tyrosyl-t/rna Synthetase Refined At 2.3 Angstroms Resolution. Interaction Of The Enzyme With The Tyrosyl Adenylate" 92.52 419 100.00 100.00 9.65e-61 DBJ BAD77088 "tyrosyl-tRNA synthetase (tyrosine--tRNA ligase) [Geobacillus kaustophilus HTA426]" 92.52 419 98.99 100.00 7.24e-60 DBJ GAD11882 "tyrosyl-tRNA synthetase 1 [Geobacillus kaustophilus GBlys]" 92.52 419 100.00 100.00 1.31e-60 DBJ GAJ57796 "tyrosyl-tRNA synthetase [Geobacillus thermoleovorans B23]" 92.52 419 100.00 100.00 1.07e-60 GB AAA22877 "tyrosyl-tRNA synthetase [ [[Bacillus] caldotenax]" 92.52 419 100.00 100.00 1.07e-60 GB ACX77385 "tyrosyl-tRNA synthetase [Geobacillus sp. Y412MC61]" 92.52 419 98.99 98.99 3.78e-60 GB ADI25737 "tyrosyl-tRNA synthetase [Geobacillus sp. C56-T3]" 92.52 419 100.00 100.00 1.08e-60 GB ADU95213 "tyrosyl-tRNA synthetase [Geobacillus sp. Y412MC52]" 92.52 419 98.99 98.99 3.78e-60 GB AEV20456 "Tyrosyl-tRNA synthetase 1 [Geobacillus thermoleovorans CCB_US3_UF5]" 92.52 429 100.00 100.00 1.58e-60 REF WP_011232277 "tyrosyl-tRNA synthetase [Geobacillus kaustophilus]" 92.52 419 98.99 100.00 7.24e-60 REF WP_013144460 "tyrosyl-tRNA synthetase [Geobacillus sp. C56-T3]" 92.52 419 100.00 100.00 1.08e-60 REF WP_013524353 "MULTISPECIES: tyrosyl-tRNA synthetase [Geobacillus]" 92.52 419 98.99 98.99 3.78e-60 REF WP_014196563 "tyrosyl-tRNA synthetase [Geobacillus thermoleovorans]" 92.52 429 100.00 100.00 1.58e-60 REF WP_015375638 "MULTISPECIES: tyrosyl-tRNA synthetase [Geobacillus]" 92.52 419 100.00 100.00 1.07e-60 SP P00952 "RecName: Full=Tyrosine--tRNA ligase; AltName: Full=Tyrosyl-tRNA synthetase; Short=TyrRS [Geobacillus stearothermophilus]" 92.52 419 100.00 100.00 9.65e-61 SP P04077 "RecName: Full=Tyrosine--tRNA ligase; AltName: Full=Tyrosyl-tRNA synthetase; Short=TyrRS [[Bacillus] caldotenax]" 92.52 419 100.00 100.00 1.07e-60 SP Q5KW48 "RecName: Full=Tyrosine--tRNA ligase; AltName: Full=Tyrosyl-tRNA synthetase; Short=TyrRS [Geobacillus kaustophilus HTA426]" 92.52 419 98.99 100.00 7.24e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $tyrRS(D4) . 1422 Eubacteria . Bacillus stearothermophilus tyrS 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 $tyrRS(D4) 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid PET-20b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tyrRS(D4) 1.2 mM [U-15N] 'potassium phosphate' 20 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tyrRS(D4) 0.8 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task acquisition 'data processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task Assignment stop_ _Details 'Bartels et al., J. Biomolecular NMR, 6,1-10 (1995)' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_15N-edited_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label . save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_H(CC-TOCSY)NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC-TOCSY)NNH _Sample_label . save_ save_C(CC-TOCSY)NNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CC-TOCSY)NNH _Sample_label . save_ save_13C-edited_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited HCCH-TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _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 '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC-TOCSY)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CC-TOCSY)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited HCCH-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 6.8 0.1 n/a temperature 308 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 DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel 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 # # # # 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_ _Experiment_label HNCA HNCO '1H-15N HSQC' '1H-13C HSQC' '15N-edited NOESY-HSQC' TOCSY-HSQC CBCA(CO)NH HNCACB H(CC-TOCSY)NNH C(CC-TOCSY)NNH '13C-edited HCCH-TOCSY' stop_ _Sample_conditions_label $Cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TyrRS C-ter. 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 . 2 LEU N N 114.5 0.2 9 2 . 3 PHE H H 7.97 0.03 1 3 . 3 PHE HA H 4.45 0.03 1 4 . 3 PHE HB2 H 2.88 0.03 2 5 . 3 PHE HB3 H 3.29 0.03 2 6 . 3 PHE N N 124.9 0.2 1 7 . 4 SER HB2 H 3.72 0.03 9 8 . 4 SER HB3 H 3.72 0.03 9 9 . 4 SER CA C 57.8 0.2 1 10 . 4 SER CB C 63.6 0.2 1 11 . 5 GLY H H 7.50 0.03 1 12 . 5 GLY HA2 H 3.94 0.03 2 13 . 5 GLY HA3 H 3.97 0.03 2 14 . 5 GLY C C 176.5 0.2 1 15 . 5 GLY CA C 45.3 0.2 1 16 . 5 GLY N N 109.4 0.2 1 17 . 6 ASP H H 8.14 0.03 1 18 . 6 ASP HA H 4.68 0.03 1 19 . 6 ASP HB2 H 2.50 0.03 2 20 . 6 ASP HB3 H 2.70 0.03 2 21 . 6 ASP C C 177.0 0.2 1 22 . 6 ASP CA C 53.8 0.2 1 23 . 6 ASP CB C 40.8 0.2 1 24 . 6 ASP N N 120.4 0.2 1 25 . 7 ILE H H 8.13 0.03 1 26 . 7 ILE HA H 3.75 0.03 1 27 . 7 ILE HB H 1.66 0.03 1 28 . 7 ILE HG12 H 1.01 0.03 2 29 . 7 ILE HG13 H 1.43 0.03 2 30 . 7 ILE HG2 H 0.69 0.03 1 31 . 7 ILE HD1 H 0.80 0.03 1 32 . 7 ILE C C 175.9 0.2 1 33 . 7 ILE CA C 62.2 0.2 1 34 . 7 ILE CB C 38.1 0.2 1 35 . 7 ILE CG1 C 27.6 0.2 1 36 . 7 ILE CG2 C 17.7 0.2 1 37 . 7 ILE CD1 C 13.2 0.2 1 38 . 7 ILE N N 122.1 0.2 1 39 . 8 ALA H H 8.06 0.03 1 40 . 8 ALA HA H 4.04 0.03 1 41 . 8 ALA HB H 1.39 0.03 1 42 . 8 ALA C C 177.7 0.2 1 43 . 8 ALA CA C 53.8 0.2 1 44 . 8 ALA CB C 18.7 0.2 1 45 . 8 ALA N N 120.0 0.2 1 46 . 9 ASN H H 7.80 0.03 1 47 . 9 ASN HA H 4.77 0.03 1 48 . 9 ASN HB2 H 2.63 0.03 2 49 . 9 ASN HB3 H 2.93 0.03 2 50 . 9 ASN HD21 H 6.83 0.03 2 51 . 9 ASN HD22 H 7.72 0.03 2 52 . 9 ASN C C 175.0 0.2 1 53 . 9 ASN CA C 52.8 0.2 1 54 . 9 ASN CB C 38.9 0.2 1 55 . 9 ASN N N 113.3 0.2 1 56 . 9 ASN ND2 N 113.1 0.2 1 57 . 10 LEU H H 7.46 0.03 1 58 . 10 LEU HA H 4.42 0.03 1 59 . 10 LEU HB2 H 1.71 0.03 1 60 . 10 LEU HB3 H 1.71 0.03 1 61 . 10 LEU HG H 1.40 0.03 1 62 . 10 LEU HD1 H 0.68 0.03 2 63 . 10 LEU C C 177.1 0.2 1 64 . 10 LEU CA C 54.6 0.2 1 65 . 10 LEU CB C 42.9 0.2 1 66 . 10 LEU CG C 26.0 0.2 1 67 . 10 LEU CD1 C 22.6 0.2 1 68 . 10 LEU CD2 C 22.6 0.2 1 69 . 10 LEU N N 121.1 0.2 1 70 . 11 THR H H 8.44 0.03 1 71 . 11 THR HA H 4.43 0.03 1 72 . 11 THR HB H 4.64 0.03 1 73 . 11 THR HG2 H 1.31 0.03 1 74 . 11 THR C C 175.7 0.2 1 75 . 11 THR CA C 60.4 0.2 1 76 . 11 THR CB C 66.9 0.2 9 77 . 11 THR CG2 C 21.7 0.2 1 78 . 11 THR N N 111.4 0.2 1 79 . 12 ALA H H 9.17 0.03 1 80 . 12 ALA HA H 3.99 0.03 1 81 . 12 ALA HB H 1.52 0.03 1 82 . 12 ALA C C 179.1 0.2 1 83 . 12 ALA CA C 55.7 0.2 1 84 . 12 ALA CB C 18.1 0.2 1 85 . 12 ALA N N 123.0 0.2 1 86 . 13 ALA H H 8.40 0.03 1 87 . 13 ALA HA H 4.12 0.03 1 88 . 13 ALA HB H 1.34 0.03 1 89 . 13 ALA C C 180.6 0.2 1 90 . 13 ALA CA C 54.6 0.2 1 91 . 13 ALA CB C 18.0 0.2 1 92 . 13 ALA N N 118.5 0.2 1 93 . 14 GLU H H 7.52 0.03 1 94 . 14 GLU HA H 3.93 0.03 1 95 . 14 GLU HB2 H 2.16 0.03 2 96 . 14 GLU HB3 H 2.27 0.03 2 97 . 14 GLU HG2 H 1.93 0.03 1 98 . 14 GLU HG3 H 1.93 0.03 1 99 . 14 GLU C C 180.1 0.2 1 100 . 14 GLU CA C 58.7 0.2 1 101 . 14 GLU CB C 30.7 0.2 1 102 . 14 GLU CG C 37.4 0.2 1 103 . 14 GLU N N 117.6 0.2 1 104 . 15 ILE H H 8.23 0.03 1 105 . 15 ILE HA H 3.48 0.03 1 106 . 15 ILE HB H 1.58 0.03 1 107 . 15 ILE HG12 H 0.65 0.03 1 108 . 15 ILE HG13 H 0.65 0.03 1 109 . 15 ILE HG2 H 0.06 0.03 1 110 . 15 ILE HD1 H 0.56 0.03 1 111 . 15 ILE C C 177.1 0.2 1 112 . 15 ILE CA C 64.8 0.2 1 113 . 15 ILE CB C 37.2 0.2 9 114 . 15 ILE CG2 C 17.0 0.2 1 115 . 15 ILE CD1 C 13.5 0.2 1 116 . 15 ILE N N 122.8 0.2 1 117 . 16 GLU H H 8.17 0.03 1 118 . 16 GLU HA H 3.48 0.03 1 119 . 16 GLU HB2 H 1.96 0.03 1 120 . 16 GLU HB3 H 1.96 0.03 1 121 . 16 GLU HG2 H 2.14 0.03 1 122 . 16 GLU HG3 H 2.14 0.03 1 123 . 16 GLU C C 178.5 0.2 1 124 . 16 GLU CA C 59.5 0.2 1 125 . 16 GLU CB C 29.2 0.2 1 126 . 16 GLU CG C 36.4 0.2 1 127 . 16 GLU N N 118.5 0.2 1 128 . 17 GLN H H 7.49 0.03 1 129 . 17 GLN HA H 4.02 0.03 1 130 . 17 GLN HB2 H 1.97 0.03 1 131 . 17 GLN HB3 H 1.97 0.03 1 132 . 17 GLN HG2 H 2.34 0.03 1 133 . 17 GLN HG3 H 2.34 0.03 1 134 . 17 GLN HE21 H 6.75 0.03 2 135 . 17 GLN HE22 H 7.07 0.03 2 136 . 17 GLN C C 178.4 0.2 1 137 . 17 GLN CA C 57.7 0.2 1 138 . 17 GLN CB C 28.7 0.2 1 139 . 17 GLN CG C 33.4 0.2 1 140 . 17 GLN N N 114.0 0.2 1 141 . 17 GLN NE2 N 110.0 0.2 1 142 . 18 GLY H H 8.13 0.03 1 143 . 18 GLY HA2 H 3.34 0.03 2 144 . 18 GLY HA3 H 3.76 0.03 2 145 . 18 GLY C C 174.4 0.2 1 146 . 18 GLY CA C 45.6 0.2 1 147 . 18 GLY N N 106.3 0.2 1 148 . 19 PHE H H 7.80 0.03 1 149 . 19 PHE HA H 4.50 0.03 1 150 . 19 PHE HB2 H 2.62 0.03 2 151 . 19 PHE HB3 H 3.27 0.03 2 152 . 19 PHE HD1 H 7.12 0.03 1 153 . 19 PHE HD2 H 7.12 0.03 1 154 . 19 PHE HE1 H 6.58 0.03 1 155 . 19 PHE HE2 H 6.58 0.03 1 156 . 19 PHE C C 175.4 0.2 1 157 . 19 PHE CA C 57.2 0.2 1 158 . 19 PHE CB C 37.5 0.2 1 159 . 19 PHE N N 116.6 0.2 1 160 . 20 LYS H H 7.04 0.03 1 161 . 20 LYS HA H 4.06 0.03 1 162 . 20 LYS HB2 H 1.86 0.03 1 163 . 20 LYS HB3 H 1.86 0.03 1 164 . 20 LYS HG2 H 1.33 0.03 1 165 . 20 LYS HG3 H 1.33 0.03 1 166 . 20 LYS HD2 H 1.62 0.03 1 167 . 20 LYS HD3 H 1.62 0.03 1 168 . 20 LYS HE2 H 3.02 0.03 1 169 . 20 LYS HE3 H 3.02 0.03 1 170 . 20 LYS C C 176.4 0.2 1 171 . 20 LYS CA C 58.5 0.2 1 172 . 20 LYS CB C 32.0 0.2 1 173 . 20 LYS CG C 23.7 0.2 1 174 . 20 LYS N N 119.5 0.2 1 175 . 21 ASP H H 8.47 0.03 1 176 . 21 ASP HA H 4.69 0.03 1 177 . 21 ASP HB2 H 2.52 0.03 2 178 . 21 ASP HB3 H 2.73 0.03 2 179 . 21 ASP C C 175.8 0.2 1 180 . 21 ASP CA C 53.9 0.2 1 181 . 21 ASP CB C 40.5 0.2 1 182 . 21 ASP N N 116.2 0.2 1 183 . 22 VAL H H 7.12 0.03 1 184 . 22 VAL HA H 4.63 0.03 1 185 . 22 VAL HB H 2.42 0.03 1 186 . 22 VAL HG1 H 0.90 0.03 1 187 . 22 VAL HG2 H 0.90 0.03 1 188 . 22 VAL CA C 58.8 0.2 1 189 . 22 VAL CB C 30.6 0.2 1 190 . 22 VAL N N 116.6 0.2 1 191 . 23 PRO HA H 4.42 0.03 1 192 . 23 PRO HB2 H 2.42 0.03 1 193 . 23 PRO HB3 H 2.42 0.03 1 194 . 23 PRO HG2 H 2.00 0.03 2 195 . 23 PRO HG3 H 1.89 0.03 2 196 . 23 PRO HD2 H 3.75 0.03 1 197 . 23 PRO HD3 H 3.75 0.03 1 198 . 23 PRO C C 175.5 0.2 1 199 . 23 PRO CA C 63.5 0.2 1 200 . 23 PRO CB C 31.9 0.2 1 201 . 24 SER H H 8.34 0.03 1 202 . 24 SER HA H 5.89 0.03 1 203 . 24 SER HB2 H 3.80 0.03 1 204 . 24 SER HB3 H 3.80 0.03 1 205 . 24 SER C C 173.8 0.2 1 206 . 24 SER CA C 55.9 0.2 1 207 . 24 SER CB C 66.9 0.2 1 208 . 24 SER N N 115.3 0.2 1 209 . 25 PHE H H 8.48 0.03 1 210 . 25 PHE HA H 4.73 0.03 1 211 . 25 PHE HB2 H 2.62 0.03 2 212 . 25 PHE HB3 H 3.17 0.03 2 213 . 25 PHE HD1 H 7.15 0.03 1 214 . 25 PHE HD2 H 7.15 0.03 1 215 . 25 PHE HE1 H 7.25 0.03 1 216 . 25 PHE HE2 H 7.25 0.03 1 217 . 25 PHE C C 172.8 0.2 1 218 . 25 PHE CA C 56.8 0.2 1 219 . 25 PHE CB C 42.9 0.2 1 220 . 25 PHE N N 123.7 0.2 1 221 . 26 VAL H H 7.52 0.03 1 222 . 26 VAL HA H 4.16 0.03 1 223 . 26 VAL HB H 1.56 0.03 1 224 . 26 VAL HG1 H 0.42 0.03 2 225 . 26 VAL HG2 H 0.63 0.03 2 226 . 26 VAL C C 173.9 0.2 1 227 . 26 VAL CA C 60.4 0.2 1 228 . 26 VAL CB C 31.6 0.2 1 229 . 26 VAL CG1 C 20.7 0.2 1 230 . 26 VAL CG2 C 20.7 0.2 1 231 . 26 VAL N N 127.0 0.2 1 232 . 27 HIS H H 8.47 0.03 1 233 . 27 HIS HA H 4.59 0.03 1 234 . 27 HIS HB2 H 2.48 0.03 2 235 . 27 HIS HB3 H 2.80 0.03 2 236 . 27 HIS HD2 H 6.96 0.03 1 237 . 27 HIS HE1 H 7.90 0.03 1 238 . 27 HIS C C 175.1 0.2 1 239 . 27 HIS CA C 55.4 0.2 1 240 . 27 HIS CB C 32.2 0.2 1 241 . 27 HIS N N 127.0 0.2 1 242 . 28 GLU H H 8.09 0.03 1 243 . 28 GLU HA H 4.21 0.03 1 244 . 28 GLU HB2 H 1.64 0.03 1 245 . 28 GLU HB3 H 1.64 0.03 1 246 . 28 GLU HG2 H 1.89 0.03 1 247 . 28 GLU HG3 H 1.89 0.03 1 248 . 28 GLU C C 175.3 0.2 1 249 . 28 GLU CA C 55.7 0.2 1 250 . 28 GLU CB C 29.7 0.2 1 251 . 28 GLU CG C 36.3 0.2 1 252 . 28 GLU N N 127.8 0.2 1 253 . 29 GLY H H 6.52 0.03 1 254 . 29 GLY HA2 H 3.72 0.03 2 255 . 29 GLY HA3 H 3.97 0.03 2 256 . 29 GLY C C 173.4 0.2 1 257 . 29 GLY CA C 44.0 0.2 1 258 . 29 GLY N N 105.8 0.2 1 259 . 30 GLY H H 8.14 0.03 1 260 . 30 GLY HA2 H 3.69 0.03 2 261 . 30 GLY HA3 H 4.20 0.03 2 262 . 30 GLY C C 179.0 0.2 1 263 . 30 GLY CA C 43.8 0.2 1 264 . 30 GLY N N 109.3 0.2 1 265 . 31 ASP H H 8.45 0.03 1 266 . 31 ASP HA H 4.63 0.03 1 267 . 31 ASP HB2 H 2.40 0.03 1 268 . 31 ASP HB3 H 2.40 0.03 1 269 . 31 ASP C C 176.5 0.2 1 270 . 31 ASP CA C 55.6 0.2 1 271 . 31 ASP CB C 39.5 0.2 1 272 . 31 ASP N N 126.8 0.2 1 273 . 32 VAL H H 8.20 0.03 1 274 . 32 VAL HA H 5.05 0.03 1 275 . 32 VAL HB H 1.96 0.03 1 276 . 32 VAL HG1 H 0.95 0.03 2 277 . 32 VAL HG2 H 0.53 0.03 2 278 . 32 VAL CA C 56.1 0.2 1 279 . 32 VAL CB C 35.7 0.2 1 280 . 32 VAL N N 120.6 0.2 1 281 . 33 PRO HA H 4.09 0.03 1 282 . 33 PRO HB2 H 2.13 0.03 2 283 . 33 PRO HB3 H 2.48 0.03 2 284 . 33 PRO HG2 H 1.83 0.03 2 285 . 33 PRO HG3 H 1.73 0.03 2 286 . 33 PRO HD2 H 3.53 0.03 2 287 . 33 PRO HD3 H 4.00 0.03 2 288 . 33 PRO C C 177.3 0.2 1 289 . 33 PRO CA C 62.8 0.2 1 290 . 33 PRO CB C 32.2 0.2 1 291 . 34 LEU H H 8.68 0.03 1 292 . 34 LEU HA H 3.76 0.03 1 293 . 34 LEU HB2 H 1.76 0.03 1 294 . 34 LEU HB3 H 1.76 0.03 1 295 . 34 LEU HG H 1.32 0.03 1 296 . 34 LEU HD1 H 0.66 0.03 2 297 . 34 LEU HD2 H 0.97 0.03 2 298 . 34 LEU C C 177.4 0.2 1 299 . 34 LEU CA C 57.9 0.2 1 300 . 34 LEU CB C 42.0 0.2 1 301 . 34 LEU CD1 C 22.7 0.2 1 302 . 34 LEU CD2 C 26.2 0.2 1 303 . 34 LEU N N 128.4 0.2 1 304 . 35 VAL H H 8.78 0.03 1 305 . 35 VAL HA H 3.32 0.03 1 306 . 35 VAL HB H 1.81 0.03 1 307 . 35 VAL HG1 H 0.92 0.03 1 308 . 35 VAL HG2 H 0.92 0.03 1 309 . 35 VAL C C 175.7 0.2 1 310 . 35 VAL CA C 66.3 0.2 1 311 . 35 VAL CB C 32.0 0.2 1 312 . 35 VAL CG1 C 21.0 0.2 2 313 . 35 VAL CG2 C 23.5 0.2 2 314 . 35 VAL N N 115.0 0.2 1 315 . 36 GLU H H 6.41 0.03 1 316 . 36 GLU HA H 3.87 0.03 1 317 . 36 GLU HB2 H 1.91 0.03 2 318 . 36 GLU HB3 H 1.99 0.03 2 319 . 36 GLU HG2 H 2.15 0.03 1 320 . 36 GLU HG3 H 2.15 0.03 1 321 . 36 GLU C C 178.9 0.2 1 322 . 36 GLU CA C 58.2 0.2 1 323 . 36 GLU CB C 29.2 0.2 1 324 . 36 GLU CG C 36.0 0.2 1 325 . 36 GLU N N 114.7 0.2 1 326 . 37 LEU H H 7.77 0.03 1 327 . 37 LEU HA H 3.94 0.03 1 328 . 37 LEU HB2 H 1.57 0.03 1 329 . 37 LEU HB3 H 1.57 0.03 1 330 . 37 LEU HG H 1.34 0.03 1 331 . 37 LEU HD2 H 0.64 0.03 2 332 . 37 LEU C C 178.0 0.2 1 333 . 37 LEU CA C 56.8 0.2 1 334 . 37 LEU CB C 41.3 0.2 1 335 . 37 LEU CG C 26.6 0.2 1 336 . 37 LEU CD1 C 23.4 0.2 2 337 . 37 LEU CD2 C 25.1 0.2 2 338 . 37 LEU N N 121.6 0.2 1 339 . 38 LEU H H 8.30 0.03 1 340 . 38 LEU HA H 3.52 0.03 1 341 . 38 LEU HB2 H 1.75 0.03 1 342 . 38 LEU HB3 H 1.75 0.03 1 343 . 38 LEU HG H 1.19 0.03 1 344 . 38 LEU HD1 H 0.60 0.03 2 345 . 38 LEU HD2 H 0.69 0.03 2 346 . 38 LEU C C 179.2 0.2 1 347 . 38 LEU CA C 57.8 0.2 1 348 . 38 LEU CB C 40.4 0.2 1 349 . 38 LEU CG C 32.0 0.2 1 350 . 38 LEU CD1 C 23.1 0.2 2 351 . 38 LEU CD2 C 26.2 0.2 2 352 . 38 LEU N N 115.0 0.2 1 353 . 39 VAL H H 6.97 0.03 1 354 . 39 VAL HA H 3.99 0.03 1 355 . 39 VAL HB H 1.90 0.03 1 356 . 39 VAL HG1 H 0.65 0.03 1 357 . 39 VAL HG2 H 0.65 0.03 1 358 . 39 VAL C C 180.3 0.2 1 359 . 39 VAL CA C 64.4 0.2 1 360 . 39 VAL CB C 31.4 0.2 1 361 . 39 VAL CG1 C 21.0 0.2 2 362 . 39 VAL CG2 C 21.9 0.2 9 363 . 39 VAL N N 117.3 0.2 1 364 . 40 SER H H 8.65 0.03 1 365 . 40 SER HA H 3.95 0.03 1 366 . 40 SER HB2 H 3.65 0.03 2 367 . 40 SER HB3 H 3.77 0.03 2 368 . 40 SER C C 178.0 0.2 1 369 . 40 SER CA C 62.2 0.2 1 370 . 40 SER CB C 62.3 0.2 1 371 . 40 SER N N 120.6 0.2 1 372 . 41 ALA H H 7.92 0.03 1 373 . 41 ALA HA H 3.08 0.03 1 374 . 41 ALA HB H 0.62 0.03 1 375 . 41 ALA C C 176.3 0.2 1 376 . 41 ALA CA C 51.4 0.2 1 377 . 41 ALA CB C 18.5 0.2 1 378 . 41 ALA N N 118.5 0.2 1 379 . 42 GLY H H 7.30 0.03 1 380 . 42 GLY HA2 H 3.61 0.03 2 381 . 42 GLY HA3 H 3.84 0.03 2 382 . 42 GLY C C 174.3 0.2 1 383 . 42 GLY CA C 44.9 0.2 1 384 . 42 GLY N N 104.7 0.2 1 385 . 43 ILE H H 7.63 0.03 1 386 . 43 ILE HA H 2.97 0.03 1 387 . 43 ILE HB H 1.40 0.03 1 388 . 43 ILE HG12 H 0.16 0.03 2 389 . 43 ILE HG13 H -1.14 0.03 2 390 . 43 ILE HG2 H 0.32 0.03 1 391 . 43 ILE HD1 H 0.62 0.03 1 392 . 43 ILE C C 175.6 0.2 1 393 . 43 ILE CA C 63.6 0.2 1 394 . 43 ILE CB C 37.3 0.2 1 395 . 43 ILE N N 121.6 0.2 1 396 . 44 SER H H 6.91 0.03 1 397 . 44 SER HA H 4.80 0.03 1 398 . 44 SER HB2 H 2.95 0.03 2 399 . 44 SER HB3 H 3.42 0.03 2 400 . 44 SER CA C 55.3 0.2 1 401 . 44 SER CB C 64.8 0.2 1 402 . 44 SER N N 113.1 0.2 1 403 . 45 PRO HA H 4.22 0.03 1 404 . 45 PRO HB2 H 1.83 0.03 2 405 . 45 PRO HB3 H 2.24 0.03 2 406 . 45 PRO HG2 H 2.03 0.03 1 407 . 45 PRO HG3 H 2.03 0.03 1 408 . 45 PRO HD2 H 3.41 0.03 2 409 . 45 PRO HD3 H 3.63 0.03 2 410 . 45 PRO C C 175.2 0.2 1 411 . 45 PRO CA C 64.0 0.2 1 412 . 45 PRO CB C 31.9 0.2 1 413 . 46 SER H H 6.97 0.03 1 414 . 46 SER HA H 4.53 0.03 1 415 . 46 SER HB2 H 3.91 0.03 2 416 . 46 SER HB3 H 4.07 0.03 2 417 . 46 SER C C 174.0 0.2 1 418 . 46 SER CA C 55.9 0.2 1 419 . 46 SER CB C 65.9 0.2 1 420 . 46 SER N N 108.6 0.2 1 421 . 47 LYS HB2 H 1.78 0.03 1 422 . 47 LYS HB3 H 1.78 0.03 1 423 . 47 LYS CA C 60.2 0.2 1 424 . 47 LYS CB C 31.5 0.2 1 425 . 47 LYS CD C 29.4 0.2 1 426 . 47 LYS CE C 41.7 0.2 1 427 . 48 ARG H H 8.35 0.03 1 428 . 48 ARG HA H 3.84 0.03 1 429 . 48 ARG HB2 H 1.59 0.03 4 430 . 48 ARG HB3 H 1.80 0.03 4 431 . 48 ARG HG2 H 1.55 0.03 4 432 . 48 ARG HG3 H 1.43 0.03 2 433 . 48 ARG HD2 H 3.10 0.03 1 434 . 48 ARG HD3 H 3.10 0.03 1 435 . 48 ARG C C 178.5 0.2 1 436 . 48 ARG CA C 59.4 0.2 1 437 . 48 ARG CB C 29.5 0.2 1 438 . 48 ARG CG C 26.5 0.2 1 439 . 48 ARG CD C 42.9 0.2 1 440 . 48 ARG N N 118.7 0.2 1 441 . 49 GLN H H 7.79 0.03 1 442 . 49 GLN HA H 3.80 0.03 1 443 . 49 GLN HB2 H 1.79 0.03 2 444 . 49 GLN HB3 H 1.92 0.03 2 445 . 49 GLN HG2 H 2.29 0.03 1 446 . 49 GLN HG3 H 2.29 0.03 1 447 . 49 GLN HE21 H 7.02 0.03 2 448 . 49 GLN HE22 H 7.87 0.03 2 449 . 49 GLN C C 176.7 0.2 1 450 . 49 GLN CA C 57.4 0.2 1 451 . 49 GLN CB C 28.6 0.2 1 452 . 49 GLN CG C 34.1 0.2 1 453 . 49 GLN N N 118.5 0.2 1 454 . 49 GLN NE2 N 116.6 0.2 1 455 . 50 ALA H H 8.39 0.03 1 456 . 50 ALA HA H 4.08 0.03 1 457 . 50 ALA HB H 1.41 0.03 1 458 . 50 ALA C C 178.9 0.2 1 459 . 50 ALA CA C 54.9 0.2 1 460 . 50 ALA CB C 19.7 0.2 1 461 . 50 ALA N N 122.6 0.2 1 462 . 51 ARG H H 7.87 0.03 1 463 . 51 ARG HA H 3.67 0.03 1 464 . 51 ARG HB2 H 1.66 0.03 2 465 . 51 ARG HB3 H 1.81 0.03 2 466 . 51 ARG HG2 H 1.50 0.03 2 467 . 51 ARG HG3 H 1.23 0.03 2 468 . 51 ARG HD2 H 3.11 0.03 1 469 . 51 ARG HD3 H 3.11 0.03 1 470 . 51 ARG C C 178.0 0.2 1 471 . 51 ARG CA C 60.4 0.2 1 472 . 51 ARG CB C 29.9 0.2 1 473 . 51 ARG CG C 29.1 0.2 1 474 . 51 ARG CD C 43.3 0.2 1 475 . 51 ARG N N 115.0 0.2 1 476 . 52 GLU H H 7.49 0.03 1 477 . 52 GLU HA H 3.81 0.03 1 478 . 52 GLU HB2 H 1.96 0.03 1 479 . 52 GLU HB3 H 1.96 0.03 1 480 . 52 GLU HG2 H 2.28 0.03 2 481 . 52 GLU HG3 H 2.15 0.03 2 482 . 52 GLU C C 177.8 0.2 1 483 . 52 GLU CA C 59.4 0.2 1 484 . 52 GLU CB C 29.1 0.2 1 485 . 52 GLU CG C 36.4 0.2 1 486 . 52 GLU N N 118.8 0.2 1 487 . 53 ASP H H 8.88 0.03 1 488 . 53 ASP HA H 4.16 0.03 1 489 . 53 ASP HB2 H 2.21 0.03 2 490 . 53 ASP HB3 H 2.83 0.03 2 491 . 53 ASP C C 178.0 0.2 1 492 . 53 ASP CA C 57.4 0.2 1 493 . 53 ASP CB C 40.2 0.2 1 494 . 53 ASP N N 120.0 0.2 1 495 . 54 ILE H H 7.92 0.03 1 496 . 54 ILE HA H 3.60 0.03 1 497 . 54 ILE HB H 1.65 0.03 1 498 . 54 ILE HG12 H 1.27 0.03 2 499 . 54 ILE HG13 H 1.30 0.03 2 500 . 54 ILE HG2 H 0.61 0.03 1 501 . 54 ILE HD1 H 0.70 0.03 1 502 . 54 ILE C C 179.9 0.2 1 503 . 54 ILE CA C 64.6 0.2 1 504 . 54 ILE CB C 38.7 0.2 1 505 . 54 ILE CG1 C 28.9 0.2 1 506 . 54 ILE CG2 C 15.9 0.2 1 507 . 54 ILE CD1 C 15.5 0.2 1 508 . 54 ILE N N 118.3 0.2 1 509 . 55 GLN H H 8.31 0.03 1 510 . 55 GLN HA H 3.96 0.03 1 511 . 55 GLN HB2 H 2.12 0.03 2 512 . 55 GLN HB3 H 1.99 0.03 2 513 . 55 GLN HG2 H 2.37 0.03 1 514 . 55 GLN HG3 H 2.37 0.03 1 515 . 55 GLN HE21 H 6.73 0.03 2 516 . 55 GLN HE22 H 7.29 0.03 2 517 . 55 GLN C C 178.0 0.2 1 518 . 55 GLN CA C 58.8 0.2 1 519 . 55 GLN CB C 28.5 0.2 1 520 . 55 GLN CG C 34.3 0.2 1 521 . 55 GLN N N 119.0 0.2 1 522 . 55 GLN NE2 N 110.8 0.2 1 523 . 56 ASN H H 8.48 0.03 1 524 . 56 ASN HA H 4.65 0.03 1 525 . 56 ASN HB2 H 2.88 0.03 1 526 . 56 ASN HB3 H 2.88 0.03 1 527 . 56 ASN HD21 H 6.94 0.03 2 528 . 56 ASN HD22 H 7.50 0.03 2 529 . 56 ASN C C 176.4 0.2 1 530 . 56 ASN CA C 52.9 0.2 1 531 . 56 ASN CB C 38.0 0.2 1 532 . 56 ASN N N 114.8 0.2 1 533 . 56 ASN ND2 N 111.8 0.2 1 534 . 57 GLY H H 7.83 0.03 1 535 . 57 GLY HA2 H 3.82 0.03 2 536 . 57 GLY HA3 H 3.94 0.03 2 537 . 57 GLY C C 174.1 0.2 1 538 . 57 GLY CA C 46.5 0.2 1 539 . 57 GLY N N 108.9 0.2 1 540 . 58 ALA H H 7.99 0.03 1 541 . 58 ALA HA H 4.44 0.03 1 542 . 58 ALA HB H 1.32 0.03 1 543 . 58 ALA C C 176.0 0.2 1 544 . 58 ALA CA C 51.7 0.2 1 545 . 58 ALA CB C 19.4 0.2 1 546 . 58 ALA N N 118.5 0.2 1 547 . 59 ILE H H 8.66 0.03 1 548 . 59 ILE HA H 4.92 0.03 1 549 . 59 ILE HB H 2.09 0.03 1 550 . 59 ILE HG12 H 1.28 0.03 2 551 . 59 ILE HG13 H 1.10 0.03 2 552 . 59 ILE HG2 H 0.70 0.03 1 553 . 59 ILE HD1 H 0.57 0.03 1 554 . 59 ILE C C 174.0 0.2 1 555 . 59 ILE CA C 57.1 0.2 1 556 . 59 ILE CB C 36.2 0.2 1 557 . 59 ILE CG2 C 17.5 0.2 1 558 . 59 ILE CD1 C 8.2 0.2 1 559 . 59 ILE N N 118.5 0.2 1 560 . 60 TYR H H 8.95 0.03 1 561 . 60 TYR HA H 4.96 0.03 1 562 . 60 TYR HB2 H 2.20 0.03 2 563 . 60 TYR HB3 H 2.83 0.03 2 564 . 60 TYR HD1 H 6.78 0.03 1 565 . 60 TYR HD2 H 6.78 0.03 1 566 . 60 TYR HE1 H 6.66 0.03 1 567 . 60 TYR HE2 H 6.66 0.03 1 568 . 60 TYR C C 176.7 0.2 1 569 . 60 TYR CA C 55.1 0.2 1 570 . 60 TYR CB C 40.2 0.2 1 571 . 60 TYR N N 126.1 0.2 1 572 . 61 VAL H H 9.22 0.03 1 573 . 61 VAL HA H 4.58 0.03 1 574 . 61 VAL HB H 1.96 0.03 1 575 . 61 VAL HG1 H 0.72 0.03 1 576 . 61 VAL HG2 H 0.72 0.03 1 577 . 61 VAL C C 175.8 0.2 1 578 . 61 VAL CA C 61.0 0.2 1 579 . 61 VAL CB C 32.8 0.2 1 580 . 61 VAL CG1 C 21.0 0.2 2 581 . 61 VAL CG2 C 21.6 0.2 2 582 . 61 VAL N N 123.7 0.2 1 583 . 62 ASN H H 10.27 0.03 1 584 . 62 ASN HA H 4.20 0.03 1 585 . 62 ASN HB2 H 2.88 0.03 2 586 . 62 ASN HB3 H 3.22 0.03 2 587 . 62 ASN HD21 H 6.91 0.03 2 588 . 62 ASN HD22 H 8.25 0.03 2 589 . 62 ASN C C 174.7 0.2 1 590 . 62 ASN CA C 53.9 0.2 1 591 . 62 ASN CB C 36.4 0.2 1 592 . 62 ASN N N 128.4 0.2 1 593 . 62 ASN ND2 N 111.3 0.2 1 594 . 63 GLY H H 9.18 0.03 1 595 . 63 GLY HA2 H 3.65 0.03 2 596 . 63 GLY HA3 H 4.41 0.03 2 597 . 63 GLY C C 173.5 0.2 1 598 . 63 GLY CA C 44.9 0.2 1 599 . 63 GLY N N 103.2 0.2 1 600 . 64 GLU H H 7.86 0.03 1 601 . 64 GLU HA H 4.26 0.03 1 602 . 64 GLU HB2 H 2.25 0.03 1 603 . 64 GLU HB3 H 2.25 0.03 1 604 . 64 GLU HG2 H 2.08 0.03 1 605 . 64 GLU HG3 H 2.08 0.03 1 606 . 64 GLU C C 175.2 0.2 1 607 . 64 GLU CA C 54.4 0.2 1 608 . 64 GLU CB C 31.8 0.2 1 609 . 64 GLU CG C 35.5 0.2 1 610 . 64 GLU N N 121.1 0.2 1 611 . 65 ARG H H 8.86 0.03 1 612 . 65 ARG HA H 3.56 0.03 1 613 . 65 ARG HB2 H 1.37 0.03 2 614 . 65 ARG HB3 H 1.63 0.03 2 615 . 65 ARG HG2 H 0.75 0.03 2 616 . 65 ARG HG3 H 0.97 0.03 2 617 . 65 ARG HD2 H 3.00 0.03 1 618 . 65 ARG HD3 H 3.00 0.03 1 619 . 65 ARG C C 175.1 0.2 1 620 . 65 ARG CA C 56.6 0.2 1 621 . 65 ARG CB C 30.4 0.2 1 622 . 65 ARG CG C 26.4 0.2 1 623 . 65 ARG CD C 43.8 0.2 1 624 . 65 ARG N N 128.4 0.2 1 625 . 66 LEU H H 7.82 0.03 1 626 . 66 LEU HA H 4.54 0.03 1 627 . 66 LEU HB2 H 1.48 0.03 1 628 . 66 LEU HB3 H 1.48 0.03 1 629 . 66 LEU HG H 1.28 0.03 1 630 . 66 LEU HD1 H 0.73 0.03 2 631 . 66 LEU HD2 H 0.78 0.03 2 632 . 66 LEU C C 175.0 0.2 1 633 . 66 LEU CA C 54.0 0.2 1 634 . 66 LEU CB C 42.7 0.2 1 635 . 66 LEU CG C 34.5 0.2 1 636 . 66 LEU CD1 C 24.1 0.2 2 637 . 66 LEU CD2 C 27.7 0.2 2 638 . 66 LEU N N 131.2 0.2 1 639 . 67 GLN H H 8.40 0.03 1 640 . 67 GLN HA H 4.67 0.03 1 641 . 67 GLN HB2 H 1.68 0.03 2 642 . 67 GLN HB3 H 2.21 0.03 2 643 . 67 GLN HG2 H 2.34 0.03 2 644 . 67 GLN HG3 H 2.04 0.03 2 645 . 67 GLN HE21 H 6.75 0.03 2 646 . 67 GLN HE22 H 7.39 0.03 2 647 . 67 GLN C C 174.1 0.2 1 648 . 67 GLN CA C 54.6 0.2 1 649 . 67 GLN CB C 30.8 0.2 1 650 . 67 GLN CG C 35.1 0.2 1 651 . 67 GLN N N 120.7 0.2 1 652 . 67 GLN NE2 N 111.6 0.2 1 653 . 68 ASP H H 6.43 0.03 1 654 . 68 ASP HA H 4.68 0.03 1 655 . 68 ASP HB2 H 2.52 0.03 2 656 . 68 ASP HB3 H 2.63 0.03 2 657 . 68 ASP C C 176.2 0.2 1 658 . 68 ASP CA C 52.1 0.2 1 659 . 68 ASP CB C 41.3 0.2 1 660 . 68 ASP N N 118.6 0.2 1 661 . 69 VAL H H 8.43 0.03 1 662 . 69 VAL HA H 3.74 0.03 1 663 . 69 VAL HB H 2.06 0.03 1 664 . 69 VAL HG1 H 0.96 0.03 1 665 . 69 VAL HG2 H 0.96 0.03 1 666 . 69 VAL C C 176.6 0.2 1 667 . 69 VAL CA C 64.1 0.2 1 668 . 69 VAL CB C 31.3 0.2 1 669 . 69 VAL CG1 C 20.1 0.2 2 670 . 69 VAL CG2 C 21.8 0.2 2 671 . 69 VAL N N 122.8 0.2 1 672 . 70 GLY H H 8.54 0.03 1 673 . 70 GLY HA2 H 3.51 0.03 2 674 . 70 GLY HA3 H 4.21 0.03 2 675 . 70 GLY C C 174.3 0.2 1 676 . 70 GLY CA C 44.1 0.2 1 677 . 70 GLY N N 109.3 0.2 1 678 . 71 ALA H H 7.35 0.03 1 679 . 71 ALA HA H 3.98 0.03 1 680 . 71 ALA HB H 1.30 0.03 1 681 . 71 ALA C C 177.1 0.2 1 682 . 71 ALA CA C 53.2 0.2 1 683 . 71 ALA CB C 19.2 0.2 1 684 . 71 ALA N N 122.1 0.2 1 685 . 72 ILE H H 8.34 0.03 1 686 . 72 ILE HA H 4.10 0.03 1 687 . 72 ILE HB H 1.66 0.03 1 688 . 72 ILE HG12 H 1.52 0.03 2 689 . 72 ILE HG13 H 1.04 0.03 2 690 . 72 ILE HG2 H 0.63 0.03 1 691 . 72 ILE HD1 H 0.75 0.03 1 692 . 72 ILE C C 175.0 0.2 1 693 . 72 ILE CA C 59.2 0.2 1 694 . 72 ILE CB C 39.5 0.2 1 695 . 72 ILE CG1 C 27.2 0.2 1 696 . 72 ILE CG2 C 17.5 0.2 1 697 . 72 ILE CD1 C 11.7 0.2 1 698 . 72 ILE N N 123.9 0.2 1 699 . 73 LEU H H 8.72 0.03 1 700 . 73 LEU HA H 4.60 0.03 1 701 . 73 LEU HB2 H 1.35 0.03 2 702 . 73 LEU HB3 H 1.73 0.03 2 703 . 73 LEU HG H 1.27 0.03 1 704 . 73 LEU HD1 H 0.22 0.03 2 705 . 73 LEU HD2 H 0.60 0.03 2 706 . 73 LEU C C 176.7 0.2 1 707 . 73 LEU CA C 53.5 0.2 1 708 . 73 LEU CB C 40.5 0.2 1 709 . 73 LEU CG C 26.7 0.2 1 710 . 73 LEU CD1 C 21.9 0.2 2 711 . 73 LEU CD2 C 25.9 0.2 2 712 . 73 LEU N N 126.5 0.2 1 713 . 74 THR H H 10.43 0.03 1 714 . 74 THR HA H 4.92 0.03 1 715 . 74 THR HB H 4.50 0.03 1 716 . 74 THR HG2 H 1.09 0.03 1 717 . 74 THR C C 177.4 0.2 1 718 . 74 THR CA C 59.4 0.2 1 719 . 74 THR CB C 71.6 0.2 1 720 . 74 THR CG2 C 20.9 0.2 1 721 . 74 THR N N 119.2 0.2 1 722 . 75 ALA H H 8.89 0.03 1 723 . 75 ALA HA H 3.57 0.03 1 724 . 75 ALA HB H 1.33 0.03 1 725 . 75 ALA C C 180.1 0.2 1 726 . 75 ALA CA C 55.8 0.2 1 727 . 75 ALA CB C 17.7 0.2 1 728 . 75 ALA N N 124.4 0.2 1 729 . 76 GLU H H 8.20 0.03 1 730 . 76 GLU HA H 3.86 0.03 1 731 . 76 GLU HB2 H 1.54 0.03 1 732 . 76 GLU HB3 H 1.54 0.03 1 733 . 76 GLU HG2 H 1.82 0.03 1 734 . 76 GLU HG3 H 1.82 0.03 1 735 . 76 GLU C C 177.0 0.2 1 736 . 76 GLU CA C 58.1 0.2 1 737 . 76 GLU CB C 28.7 0.2 1 738 . 76 GLU CG C 35.7 0.2 1 739 . 76 GLU N N 115.7 0.2 1 740 . 77 HIS H H 7.57 0.03 1 741 . 77 HIS HA H 4.39 0.03 1 742 . 77 HIS HB2 H 2.80 0.03 2 743 . 77 HIS HB3 H 3.22 0.03 2 744 . 77 HIS HD2 H 7.10 0.03 1 745 . 77 HIS HE1 H 7.80 0.03 1 746 . 77 HIS C C 175.6 0.2 1 747 . 77 HIS CA C 57.5 0.2 1 748 . 77 HIS CB C 31.4 0.2 1 749 . 77 HIS N N 115.5 0.2 1 750 . 78 ARG H H 7.57 0.03 1 751 . 78 ARG HA H 4.42 0.03 1 752 . 78 ARG HB2 H 1.95 0.03 2 753 . 78 ARG HB3 H 2.34 0.03 2 754 . 78 ARG HD2 H 3.00 0.03 1 755 . 78 ARG HD3 H 3.00 0.03 1 756 . 78 ARG C C 175.2 0.2 1 757 . 78 ARG CA C 54.2 0.2 1 758 . 78 ARG CB C 29.0 0.2 1 759 . 78 ARG CG C 25.4 0.2 1 760 . 78 ARG CD C 43.3 0.2 1 761 . 78 ARG N N 122.5 0.2 1 762 . 79 LEU H H 9.85 0.03 1 763 . 79 LEU HA H 4.30 0.03 1 764 . 79 LEU HB2 H 1.65 0.03 2 765 . 79 LEU HB3 H 1.77 0.03 2 766 . 79 LEU HG H 1.42 0.03 1 767 . 79 LEU HD1 H 0.76 0.03 1 768 . 79 LEU HD2 H 0.76 0.03 1 769 . 79 LEU C C 178.6 0.2 1 770 . 79 LEU CA C 55.7 0.2 1 771 . 79 LEU CB C 40.0 0.2 1 772 . 79 LEU CG C 26.3 0.2 1 773 . 79 LEU CD1 C 22.3 0.2 1 774 . 79 LEU CD2 C 22.3 0.2 1 775 . 79 LEU N N 129.1 0.2 1 776 . 80 GLU H H 9.58 0.03 1 777 . 80 GLU HA H 3.94 0.03 1 778 . 80 GLU HB2 H 2.05 0.03 1 779 . 80 GLU HB3 H 2.05 0.03 1 780 . 80 GLU HG2 H 2.24 0.03 2 781 . 80 GLU HG3 H 2.38 0.03 2 782 . 80 GLU C C 175.6 0.2 1 783 . 80 GLU CA C 57.4 0.2 1 784 . 80 GLU CB C 27.9 0.2 1 785 . 80 GLU CG C 36.8 0.2 1 786 . 80 GLU N N 123.5 0.2 1 787 . 81 GLY H H 7.90 0.03 1 788 . 81 GLY HA2 H 3.51 0.03 2 789 . 81 GLY HA3 H 4.04 0.03 2 790 . 81 GLY C C 175.0 0.2 1 791 . 81 GLY CA C 45.8 0.2 1 792 . 81 GLY N N 104.2 0.2 1 793 . 82 ARG H H 8.00 0.03 1 794 . 82 ARG HA H 4.44 0.03 1 795 . 82 ARG HB2 H 1.38 0.03 1 796 . 82 ARG HB3 H 1.38 0.03 1 797 . 82 ARG HG2 H 1.20 0.03 1 798 . 82 ARG HG3 H 1.20 0.03 1 799 . 82 ARG HD2 H 2.97 0.03 1 800 . 82 ARG HD3 H 2.97 0.03 1 801 . 82 ARG C C 175.8 0.2 1 802 . 82 ARG CA C 57.9 0.2 1 803 . 82 ARG CB C 34.5 0.2 1 804 . 82 ARG CG C 26.9 0.2 1 805 . 82 ARG CD C 43.4 0.2 1 806 . 82 ARG N N 117.4 0.2 1 807 . 83 PHE H H 7.66 0.03 1 808 . 83 PHE HA H 6.28 0.03 1 809 . 83 PHE HB2 H 2.71 0.03 2 810 . 83 PHE HB3 H 3.14 0.03 2 811 . 83 PHE HD1 H 7.14 0.03 1 812 . 83 PHE HD2 H 7.14 0.03 1 813 . 83 PHE HE1 H 6.92 0.03 1 814 . 83 PHE HE2 H 6.92 0.03 1 815 . 83 PHE C C 175.2 0.2 1 816 . 83 PHE CA C 56.0 0.2 1 817 . 83 PHE CB C 44.4 0.2 1 818 . 83 PHE N N 115.3 0.2 1 819 . 84 THR H H 9.46 0.03 1 820 . 84 THR HA H 4.99 0.03 1 821 . 84 THR HB H 3.70 0.03 1 822 . 84 THR HG2 H 1.28 0.03 1 823 . 84 THR C C 172.1 0.2 1 824 . 84 THR CA C 62.4 0.2 1 825 . 84 THR CB C 72.6 0.2 1 826 . 84 THR CG2 C 23.0 0.2 1 827 . 84 THR N N 118.3 0.2 1 828 . 85 VAL H H 9.15 0.03 1 829 . 85 VAL HA H 4.60 0.03 1 830 . 85 VAL HB H 1.89 0.03 1 831 . 85 VAL HG1 H 0.75 0.03 2 832 . 85 VAL HG2 H 0.45 0.03 2 833 . 85 VAL C C 175.0 0.2 1 834 . 85 VAL CA C 61.5 0.2 1 835 . 85 VAL CB C 33.0 0.2 1 836 . 85 VAL CG1 C 20.7 0.2 1 837 . 85 VAL CG2 C 21.6 0.2 1 838 . 85 VAL N N 127.5 0.2 1 839 . 86 ILE H H 9.05 0.03 1 840 . 86 ILE HA H 5.23 0.03 1 841 . 86 ILE HB H 1.60 0.03 1 842 . 86 ILE HG12 H 1.38 0.03 2 843 . 86 ILE HG13 H 1.01 0.03 2 844 . 86 ILE HG2 H 0.76 0.03 1 845 . 86 ILE HD1 H 0.47 0.03 1 846 . 86 ILE C C 173.6 0.2 1 847 . 86 ILE CA C 58.8 0.2 1 848 . 86 ILE CB C 40.0 0.2 1 849 . 86 ILE CG2 C 16.7 0.2 1 850 . 86 ILE CD1 C 12.5 0.2 1 851 . 86 ILE N N 128.7 0.2 1 852 . 87 ARG H H 9.18 0.03 1 853 . 87 ARG HA H 5.31 0.03 1 854 . 87 ARG HB2 H 1.01 0.03 2 855 . 87 ARG HB3 H 1.61 0.03 2 856 . 87 ARG HG2 H 0.93 0.03 1 857 . 87 ARG HG3 H 0.93 0.03 1 858 . 87 ARG HD3 H 2.20 0.03 2 859 . 87 ARG C C 174.2 0.2 1 860 . 87 ARG CA C 53.0 0.2 1 861 . 87 ARG CB C 35.0 0.2 1 862 . 87 ARG CG C 25.8 0.2 1 863 . 87 ARG CD C 43.7 0.2 1 864 . 87 ARG N N 129.1 0.2 1 865 . 88 ARG H H 8.89 0.03 1 866 . 88 ARG HA H 5.43 0.03 1 867 . 88 ARG HB2 H 1.39 0.03 2 868 . 88 ARG HB3 H 1.86 0.03 2 869 . 88 ARG HG2 H 1.26 0.03 1 870 . 88 ARG HG3 H 1.26 0.03 1 871 . 88 ARG HD2 H 2.86 0.03 2 872 . 88 ARG HD3 H 3.12 0.03 2 873 . 88 ARG C C 176.8 0.2 1 874 . 88 ARG CA C 57.7 0.2 1 875 . 88 ARG CB C 32.1 0.2 1 876 . 88 ARG CG C 28.2 0.2 1 877 . 88 ARG CD C 43.4 0.2 1 878 . 88 ARG N N 127.0 0.2 1 879 . 89 GLY H H 10.14 0.03 1 880 . 89 GLY HA2 H 3.79 0.03 2 881 . 89 GLY HA3 H 4.10 0.03 2 882 . 89 GLY CA C 44.9 0.2 1 883 . 89 GLY N N 117.1 0.2 1 884 . 91 LYS HA H 4.47 0.03 1 885 . 91 LYS HB2 H 1.82 0.03 1 886 . 91 LYS HB3 H 1.82 0.03 1 887 . 91 LYS HG2 H 1.64 0.03 1 888 . 91 LYS HG3 H 1.64 0.03 1 889 . 91 LYS HD2 H 1.30 0.03 1 890 . 91 LYS HD3 H 1.30 0.03 1 891 . 91 LYS HE2 H 2.93 0.03 1 892 . 91 LYS HE3 H 2.93 0.03 1 893 . 91 LYS C C 175.4 0.2 1 894 . 91 LYS CA C 56.2 0.2 1 895 . 91 LYS CB C 35.2 0.2 1 896 . 91 LYS CG C 24.4 0.2 1 897 . 91 LYS CD C 28.9 0.2 1 898 . 91 LYS CE C 41.8 0.2 1 899 . 92 LYS H H 6.93 0.03 1 900 . 92 LYS HA H 4.39 0.03 1 901 . 92 LYS HB2 H 1.92 0.03 2 902 . 92 LYS HB3 H 2.06 0.03 2 903 . 92 LYS HG2 H 1.73 0.03 1 904 . 92 LYS HG3 H 1.73 0.03 1 905 . 92 LYS HD2 H 1.39 0.03 1 906 . 92 LYS HD3 H 1.39 0.03 1 907 . 92 LYS HE2 H 3.23 0.03 2 908 . 92 LYS HE3 H 2.94 0.03 2 909 . 92 LYS C C 173.3 0.2 1 910 . 92 LYS CA C 56.1 0.2 1 911 . 92 LYS CB C 32.1 0.2 1 912 . 92 LYS CG C 24.5 0.2 1 913 . 92 LYS CD C 28.8 0.2 1 914 . 92 LYS CE C 42.4 0.2 1 915 . 92 LYS N N 120.2 0.2 1 916 . 93 TYR H H 7.79 0.03 1 917 . 93 TYR HA H 5.09 0.03 1 918 . 93 TYR HB2 H 2.71 0.03 1 919 . 93 TYR HB3 H 2.71 0.03 1 920 . 93 TYR HD1 H 6.99 0.03 1 921 . 93 TYR HD2 H 6.99 0.03 1 922 . 93 TYR HE1 H 6.73 0.03 1 923 . 93 TYR HE2 H 6.73 0.03 1 924 . 93 TYR C C 174.7 0.2 1 925 . 93 TYR CA C 58.0 0.2 1 926 . 93 TYR CB C 42.3 0.2 1 927 . 93 TYR N N 123.0 0.2 1 928 . 94 TYR H H 9.17 0.03 1 929 . 94 TYR HA H 4.70 0.03 1 930 . 94 TYR HB2 H 2.46 0.03 2 931 . 94 TYR HB3 H 2.72 0.03 2 932 . 94 TYR HD1 H 6.90 0.03 1 933 . 94 TYR HD2 H 6.90 0.03 1 934 . 94 TYR HE1 H 6.56 0.03 1 935 . 94 TYR HE2 H 6.56 0.03 1 936 . 94 TYR C C 173.7 0.2 1 937 . 94 TYR CA C 56.8 0.2 1 938 . 94 TYR CB C 42.2 0.2 1 939 . 94 TYR N N 115.9 0.2 1 940 . 95 LEU H H 8.62 0.03 1 941 . 95 LEU HA H 4.91 0.03 1 942 . 95 LEU HB2 H 0.89 0.03 2 943 . 95 LEU HB3 H 1.84 0.03 2 944 . 95 LEU HG H 1.26 0.03 1 945 . 95 LEU HD1 H 0.55 0.03 1 946 . 95 LEU HD2 H 0.55 0.03 1 947 . 95 LEU C C 174.5 0.2 1 948 . 95 LEU CA C 53.1 0.2 1 949 . 95 LEU CB C 44.6 0.2 1 950 . 95 LEU CG C 27.2 0.2 1 951 . 95 LEU CD1 C 24.0 0.2 2 952 . 95 LEU CD2 C 25.1 0.2 2 953 . 95 LEU N N 123.2 0.2 1 954 . 96 ILE H H 9.27 0.03 1 955 . 96 ILE HA H 4.94 0.03 1 956 . 96 ILE HB H 2.09 0.03 1 957 . 96 ILE HG12 H 1.58 0.03 2 958 . 96 ILE HG13 H 1.13 0.03 2 959 . 96 ILE HG2 H 0.55 0.03 1 960 . 96 ILE HD1 H 0.66 0.03 1 961 . 96 ILE C C 175.5 0.2 1 962 . 96 ILE CA C 57.7 0.2 1 963 . 96 ILE CB C 36.1 0.2 1 964 . 96 ILE CG1 C 26.9 0.2 1 965 . 96 ILE CG2 C 17.0 0.2 1 966 . 96 ILE CD1 C 9.6 0.2 1 967 . 96 ILE N N 127.2 0.2 1 968 . 97 ARG H H 8.83 0.03 1 969 . 97 ARG HA H 4.92 0.03 1 970 . 97 ARG HB2 H 1.55 0.03 2 971 . 97 ARG HB3 H 1.88 0.03 2 972 . 97 ARG HG2 H 1.44 0.03 1 973 . 97 ARG HG3 H 1.44 0.03 1 974 . 97 ARG HD2 H 3.11 0.03 1 975 . 97 ARG HD3 H 3.11 0.03 1 976 . 97 ARG C C 174.2 0.2 1 977 . 97 ARG CA C 53.7 0.2 1 978 . 97 ARG CB C 33.1 0.2 1 979 . 97 ARG CG C 28.7 0.2 1 980 . 97 ARG CD C 43.3 0.2 1 981 . 97 ARG N N 125.4 0.2 1 982 . 98 TYR H H 7.82 0.03 1 983 . 98 TYR HA H 5.12 0.03 1 984 . 98 TYR HB2 H 2.38 0.03 2 985 . 98 TYR HB3 H 3.09 0.03 2 986 . 98 TYR HD1 H 7.00 0.03 1 987 . 98 TYR HD2 H 7.00 0.03 1 988 . 98 TYR HE1 H 6.53 0.03 1 989 . 98 TYR HE2 H 6.53 0.03 1 990 . 98 TYR C C 175.6 0.2 1 991 . 98 TYR CA C 57.1 0.2 1 992 . 98 TYR CB C 40.0 0.2 1 993 . 98 TYR N N 117.8 0.2 1 994 . 99 ALA H H 7.94 0.03 1 995 . 99 ALA HA H 4.25 0.03 1 996 . 99 ALA HB H 1.22 0.03 1 997 . 99 ALA C C 176.7 0.2 1 998 . 99 ALA CA C 51.7 0.2 1 999 . 99 ALA CB C 19.7 0.2 1 1000 . 99 ALA N N 124.9 0.2 1 1001 . 100 LEU H H 8.25 0.03 1 1002 . 100 LEU HA H 4.23 0.03 1 1003 . 100 LEU HB2 H 1.45 0.03 1 1004 . 100 LEU HB3 H 1.45 0.03 1 1005 . 100 LEU HG H 1.46 0.03 1 1006 . 100 LEU HD2 H 0.75 0.03 2 1007 . 100 LEU C C 176.9 0.2 1 1008 . 100 LEU CA C 54.6 0.2 1 1009 . 100 LEU CB C 42.2 0.2 1 1010 . 100 LEU CG C 26.8 0.2 1 1011 . 100 LEU CD1 C 23.5 0.2 2 1012 . 100 LEU CD2 C 24.6 0.2 2 1013 . 100 LEU N N 121.8 0.2 1 1014 . 101 GLU H H 8.31 0.03 1 1015 . 101 GLU N N 121.4 0.2 1 1016 . 102 HIS H H 7.94 0.03 1 1017 . 102 HIS N N 119.9 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 431 '430,429' stop_ save_