data_19461 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HlyII-C major cis form ; _BMRB_accession_number 19461 _BMRB_flat_file_name bmr19461.str _Entry_type original _Submission_date 2013-08-28 _Accession_date 2013-08-28 _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 Kaplan Anne R. . 2 Maciejewski Mark W. . 3 Olson Rich . . 4 Alexandrescu Andrei T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 555 "13C chemical shifts" 371 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19462 'HlyII-C minor trans form' 19463 'HlyII-C mutant p87m' stop_ _Original_release_date 2014-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments for the cis and trans forms of the hemolysin II C-terminal domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24234348 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaplan Anne R. . 2 Maciejewski Mark W. . 3 Olson Rich . . 4 Alexandrescu Andrei T. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . loop_ _Keyword 'bacterial virulence' 'conformational heterogeneity' 'membrane proteins' 'modular proteins' oligomerization 'proline isomerization' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HlyIIC-Cis _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HlyIIC-Cis major' $HlyIIC-cis_(major) stop_ _System_molecular_weight 10415.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function unknown stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HlyIIC-cis_(major) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HlyIIC-cis_(major) _Molecular_mass 10415.6 _Mol_thiol_state 'not present' loop_ _Biological_function unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; DNQKALEEQMNSINSVNDKL NKGKGKLSLSMNGNQLKATS SNAGYGISYEDKNWGIFVNG EKVYTFNEKSTVGNISNDIN KLNIKGPYIEIKQI ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASN 3 GLN 4 LYS 5 ALA 6 LEU 7 GLU 8 GLU 9 GLN 10 MET 11 ASN 12 SER 13 ILE 14 ASN 15 SER 16 VAL 17 ASN 18 ASP 19 LYS 20 LEU 21 ASN 22 LYS 23 GLY 24 LYS 25 GLY 26 LYS 27 LEU 28 SER 29 LEU 30 SER 31 MET 32 ASN 33 GLY 34 ASN 35 GLN 36 LEU 37 LYS 38 ALA 39 THR 40 SER 41 SER 42 ASN 43 ALA 44 GLY 45 TYR 46 GLY 47 ILE 48 SER 49 TYR 50 GLU 51 ASP 52 LYS 53 ASN 54 TRP 55 GLY 56 ILE 57 PHE 58 VAL 59 ASN 60 GLY 61 GLU 62 LYS 63 VAL 64 TYR 65 THR 66 PHE 67 ASN 68 GLU 69 LYS 70 SER 71 THR 72 VAL 73 GLY 74 ASN 75 ILE 76 SER 77 ASN 78 ASP 79 ILE 80 ASN 81 LYS 82 LEU 83 ASN 84 ILE 85 LYS 86 GLY 87 PRO 88 TYR 89 ILE 90 GLU 91 ILE 92 LYS 93 GLN 94 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 BMRB 19462 HlyIIC-trans_(minor) 100.00 94 100.00 100.00 2.92e-57 BMRB 19463 p87m-HlyIIC 100.00 94 98.94 98.94 8.10e-56 DBJ BAR83236 "hemolysin II [Bacillus thuringiensis serovar tolworthi]" 100.00 412 100.00 100.00 1.42e-54 EMBL CCW09093 "Hemolysin II [Bacillus sp. GeD10]" 100.00 188 98.94 100.00 4.13e-56 GB AAM21564 "hemolysin II [Bacillus cereus]" 100.00 382 98.94 100.00 4.58e-54 GB AAP10457 "Hemolysin II [Bacillus cereus ATCC 14579]" 100.00 412 100.00 100.00 1.42e-54 GB ACK95641 "hemolysin II [Bacillus cereus G9842]" 100.00 412 98.94 98.94 9.41e-54 GB AEA17128 "hemolysin II [Bacillus thuringiensis serovar chinensis CT-43]" 100.00 412 98.94 100.00 6.70e-54 GB AFQ27182 "hemolysin II [Bacillus thuringiensis HD-789]" 100.00 188 98.94 98.94 1.06e-55 REF NP_833256 "hemolysin II [Bacillus cereus ATCC 14579]" 100.00 412 100.00 100.00 1.42e-54 REF WP_000709367 "MULTISPECIES: hemolysin II [Bacillus cereus group]" 100.00 412 100.00 100.00 1.42e-54 REF WP_000709368 "hemolysin II [Bacillus cereus]" 100.00 412 100.00 100.00 1.39e-54 REF WP_000709369 "hemolysin II [Bacillus thuringiensis]" 100.00 412 98.94 100.00 6.70e-54 REF WP_000709371 "MULTISPECIES: hemolysin II [Bacillus]" 100.00 412 97.87 98.94 2.47e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HlyIIC-cis_(major) 'Bacillus cereus' 1396 Bacteria . Bacillus cereus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $HlyIIC-cis_(major) 'recombinant technology' . Escherichia coli . pET28b 'The domain studied in this work runs from amino acids D1 to I94 (numbering scheme provided for NMR assignments) corresponding to amino acids D319 to I412 of the full-length B. Cereus hemolysin II. NMR spectra show split peaks due to cis/trans isomerization of the sole proline at position 87 for about 50% of the residues in the domain. This entry contains NMR assignments for the major cis form of the domain with the wt sequence.' 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 $HlyIIC-cis_(major) 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' AEBSF 1 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HlyIIC-cis_(major) 1.0 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' AEBSF 1 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HlyIIC-cis_(major) 1.0 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' AEBSF 1 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HlyIIC-cis_(major) 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' AEBSF 1 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_UCHC-800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'with cryoprobe' save_ save_STORRS-600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'NMR experiments were performed on protein samples in 20 mM sodium phosphate, pH 6.0, 1 mM EDTA, 1 mM AEBSF, and 0.05% w/v sodium azide.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D HNHA' '3D HNHB' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_4 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HlyIIC-Cis major' _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 1 1 ASP HA H 4.658 0.03 1 2 1 1 ASP HB2 H 2.818 0.03 2 3 1 1 ASP HB3 H 2.868 0.03 2 4 1 1 ASP C C 177.892 0.2 1 5 1 1 ASP CA C 54.568 0.2 1 6 1 1 ASP CB C 39.276 0.2 1 7 1 1 ASP N N 120.889 0.2 1 8 2 2 ASN H H 8.045 0.03 1 9 2 2 ASN HA H 4.581 0.03 1 10 2 2 ASN HB2 H 2.867 0.03 2 11 2 2 ASN HB3 H 2.812 0.03 2 12 2 2 ASN HD21 H 7.968 0.03 1 13 2 2 ASN HD22 H 7.447 0.03 1 14 2 2 ASN C C 179.360 0.2 1 15 2 2 ASN CA C 57.652 0.2 1 16 2 2 ASN CB C 41.587 0.2 1 17 2 2 ASN N N 119.511 0.2 1 18 2 2 ASN ND2 N 110.065 0.2 1 19 3 3 GLN H H 8.230 0.03 1 20 3 3 GLN HA H 4.069 0.03 1 21 3 3 GLN HB2 H 2.027 0.03 2 22 3 3 GLN HB3 H 2.236 0.03 2 23 3 3 GLN HG2 H 2.375 0.03 2 24 3 3 GLN HG3 H 2.434 0.03 2 25 3 3 GLN HE21 H 7.478 0.03 1 26 3 3 GLN HE22 H 7.241 0.03 1 27 3 3 GLN C C 179.143 0.2 1 28 3 3 GLN CA C 57.736 0.2 1 29 3 3 GLN CB C 29.979 0.2 1 30 3 3 GLN CG C 34.225 0.2 1 31 3 3 GLN N N 121.441 0.2 1 32 3 3 GLN NE2 N 111.035 0.2 1 33 4 4 LYS H H 8.177 0.03 1 34 4 4 LYS HA H 4.159 0.03 1 35 4 4 LYS HB2 H 1.917 0.03 2 36 4 4 LYS HB3 H 1.782 0.03 2 37 4 4 LYS HG2 H 1.523 0.03 2 38 4 4 LYS HG3 H 1.457 0.03 2 39 4 4 LYS HD2 H 1.500 0.03 2 40 4 4 LYS HD3 H 1.663 0.03 2 41 4 4 LYS HE2 H 2.951 0.03 2 42 4 4 LYS HE3 H 2.808 0.03 2 43 4 4 LYS C C 177.084 0.2 1 44 4 4 LYS CA C 59.834 0.2 1 45 4 4 LYS CB C 33.129 0.2 1 46 4 4 LYS CG C 25.616 0.2 1 47 4 4 LYS CD C 29.867 0.2 1 48 4 4 LYS CE C 42.414 0.2 1 49 4 4 LYS N N 121.215 0.2 1 50 5 5 ALA H H 8.117 0.03 1 51 5 5 ALA HA H 4.251 0.03 1 52 5 5 ALA HB H 1.424 0.03 1 53 5 5 ALA C C 178.737 0.2 1 54 5 5 ALA CA C 53.744 0.2 1 55 5 5 ALA CB C 19.298 0.2 1 56 5 5 ALA N N 123.624 0.2 1 57 6 6 LEU H H 8.038 0.03 1 58 6 6 LEU HA H 4.239 0.03 1 59 6 6 LEU HB2 H 1.701 0.03 2 60 6 6 LEU HB3 H 1.621 0.03 2 61 6 6 LEU HG H 1.665 0.03 1 62 6 6 LEU HD1 H 0.880 0.03 2 63 6 6 LEU HD2 H 0.864 0.03 2 64 6 6 LEU C C 178.361 0.2 1 65 6 6 LEU CA C 56.703 0.2 1 66 6 6 LEU CB C 42.489 0.2 1 67 6 6 LEU CG C 27.719 0.2 1 68 6 6 LEU CD1 C 24.132 0.2 2 69 6 6 LEU CD2 C 25.336 0.2 2 70 6 6 LEU N N 120.568 0.2 1 71 7 7 GLU H H 8.279 0.03 1 72 7 7 GLU HA H 4.154 0.03 1 73 7 7 GLU HB3 H 2.053 0.03 1 74 7 7 GLU HG3 H 2.317 0.03 1 75 7 7 GLU C C 177.574 0.2 1 76 7 7 GLU CA C 58.233 0.2 1 77 7 7 GLU CB C 30.436 0.2 1 78 7 7 GLU N N 120.525 0.2 1 79 8 8 GLU H H 8.222 0.03 1 80 8 8 GLU HA H 4.217 0.03 1 81 8 8 GLU HB3 H 1.903 0.03 1 82 8 8 GLU HG3 H 2.330 0.03 1 83 8 8 GLU C C 176.974 0.2 1 84 8 8 GLU CA C 57.243 0.2 1 85 8 8 GLU CB C 29.557 0.2 1 86 8 8 GLU N N 120.507 0.2 1 87 9 9 GLN H H 8.262 0.03 1 88 9 9 GLN HA H 4.419 0.03 1 89 9 9 GLN HB2 H 2.654 0.03 2 90 9 9 GLN HB3 H 2.564 0.03 2 91 9 9 GLN HG2 H 1.829 0.03 2 92 9 9 GLN HG3 H 2.120 0.03 2 93 9 9 GLN HE21 H 7.005 0.03 1 94 9 9 GLN HE22 H 7.372 0.03 1 95 9 9 GLN C C 176.571 0.2 1 96 9 9 GLN CA C 56.809 0.2 1 97 9 9 GLN CB C 32.331 0.2 1 98 9 9 GLN CG C 33.500 0.2 1 99 9 9 GLN N N 119.836 0.2 1 100 9 9 GLN NE2 N 109.635 0.2 1 101 10 10 MET H H 8.351 0.03 1 102 10 10 MET C C 174.701 0.2 1 103 10 10 MET N N 114.147 0.2 1 104 11 11 ASN H H 8.480 0.03 1 105 11 11 ASN HA H 4.387 0.03 1 106 11 11 ASN HB2 H 2.845 0.03 2 107 11 11 ASN HB3 H 2.925 0.03 2 108 11 11 ASN HD21 H 7.750 0.03 1 109 11 11 ASN HD22 H 6.977 0.03 1 110 11 11 ASN C C 178.432 0.2 1 111 11 11 ASN CA C 56.938 0.2 1 112 11 11 ASN CB C 38.569 0.2 1 113 11 11 ASN N N 119.179 0.2 1 114 11 11 ASN ND2 N 112.647 0.2 1 115 12 12 SER H H 7.976 0.03 1 116 12 12 SER HA H 4.434 0.03 1 117 12 12 SER HB2 H 4.204 0.03 2 118 12 12 SER HB3 H 4.152 0.03 2 119 12 12 SER C C 177.256 0.2 1 120 12 12 SER CA C 62.004 0.2 1 121 12 12 SER CB C 63.610 0.2 1 122 12 12 SER N N 114.706 0.2 1 123 13 13 ILE H H 7.999 0.03 1 124 13 13 ILE HA H 3.701 0.03 1 125 13 13 ILE HB H 2.050 0.03 1 126 13 13 ILE HG13 H 1.231 0.03 1 127 13 13 ILE HG2 H 0.716 0.03 1 128 13 13 ILE HD1 H 0.675 0.03 1 129 13 13 ILE C C 177.293 0.2 1 130 13 13 ILE CA C 64.643 0.2 1 131 13 13 ILE CB C 37.617 0.2 1 132 13 13 ILE CG1 C 29.826 0.2 1 133 13 13 ILE CG2 C 18.835 0.2 1 134 13 13 ILE CD1 C 12.962 0.2 1 135 13 13 ILE N N 122.583 0.2 1 136 14 14 ASN H H 8.480 0.03 1 137 14 14 ASN HA H 4.590 0.03 1 138 14 14 ASN HB2 H 2.992 0.03 2 139 14 14 ASN HB3 H 2.962 0.03 2 140 14 14 ASN HD21 H 7.964 0.03 1 141 14 14 ASN HD22 H 7.452 0.03 1 142 14 14 ASN C C 178.453 0.2 1 143 14 14 ASN CA C 56.803 0.2 1 144 14 14 ASN CB C 38.122 0.2 1 145 14 14 ASN N N 118.387 0.2 1 146 14 14 ASN ND2 N 110.456 0.2 1 147 15 15 SER H H 8.363 0.03 1 148 15 15 SER HA H 4.427 0.03 1 149 15 15 SER HB2 H 4.201 0.03 2 150 15 15 SER HB3 H 4.277 0.03 2 151 15 15 SER C C 177.454 0.2 1 152 15 15 SER CA C 62.210 0.2 1 153 15 15 SER CB C 63.445 0.2 1 154 15 15 SER N N 116.598 0.2 1 155 16 16 VAL H H 7.921 0.03 1 156 16 16 VAL HA H 3.829 0.03 1 157 16 16 VAL HB H 2.316 0.03 1 158 16 16 VAL HG1 H 0.876 0.03 2 159 16 16 VAL HG2 H 1.231 0.03 2 160 16 16 VAL C C 177.546 0.2 1 161 16 16 VAL CA C 66.859 0.2 1 162 16 16 VAL CB C 31.762 0.2 1 163 16 16 VAL CG1 C 21.818 0.2 2 164 16 16 VAL CG2 C 24.034 0.2 2 165 16 16 VAL N N 123.064 0.2 1 166 17 17 ASN H H 8.303 0.03 1 167 17 17 ASN HA H 4.480 0.03 1 168 17 17 ASN HB2 H 2.839 0.03 1 169 17 17 ASN HB3 H 2.968 0.03 1 170 17 17 ASN HD21 H 7.915 0.03 1 171 17 17 ASN HD22 H 7.461 0.03 1 172 17 17 ASN C C 179.082 0.2 1 173 17 17 ASN CA C 56.617 0.2 1 174 17 17 ASN CB C 38.282 0.2 1 175 17 17 ASN N N 119.613 0.2 1 176 17 17 ASN ND2 N 109.896 0.2 1 177 18 18 ASP H H 7.559 0.03 1 178 18 18 ASP HA H 4.606 0.03 1 179 18 18 ASP HB2 H 2.862 0.03 2 180 18 18 ASP HB3 H 2.809 0.03 2 181 18 18 ASP C C 178.484 0.2 1 182 18 18 ASP CA C 57.720 0.2 1 183 18 18 ASP CB C 41.554 0.2 1 184 18 18 ASP N N 118.122 0.2 1 185 19 19 LYS H H 7.816 0.03 1 186 19 19 LYS HA H 4.239 0.03 1 187 19 19 LYS HB2 H 2.159 0.03 2 188 19 19 LYS HB3 H 1.975 0.03 2 189 19 19 LYS HG2 H 1.864 0.03 2 190 19 19 LYS HG3 H 1.715 0.03 2 191 19 19 LYS HD2 H 1.860 0.03 2 192 19 19 LYS HD3 H 1.958 0.03 2 193 19 19 LYS HE2 H 3.136 0.03 2 194 19 19 LYS HE3 H 3.088 0.03 2 195 19 19 LYS C C 178.460 0.2 1 196 19 19 LYS CA C 58.866 0.2 1 197 19 19 LYS CB C 33.534 0.2 1 198 19 19 LYS CG C 26.186 0.2 1 199 19 19 LYS CD C 29.791 0.2 1 200 19 19 LYS CE C 42.712 0.2 1 201 19 19 LYS N N 118.986 0.2 1 202 20 20 LEU H H 7.837 0.03 1 203 20 20 LEU HA H 4.219 0.03 1 204 20 20 LEU HB2 H 1.700 0.03 2 205 20 20 LEU HB3 H 1.631 0.03 2 206 20 20 LEU HG H 1.336 0.03 1 207 20 20 LEU HD2 H 0.004 0.03 1 208 20 20 LEU C C 176.723 0.2 1 209 20 20 LEU CA C 55.415 0.2 1 210 20 20 LEU CB C 42.390 0.2 1 211 20 20 LEU CG C 26.397 0.2 1 212 20 20 LEU CD2 C 22.009 0.2 1 213 20 20 LEU N N 116.155 0.2 1 214 21 21 ASN H H 7.327 0.03 1 215 21 21 ASN HA H 4.813 0.03 1 216 21 21 ASN HB2 H 2.911 0.03 1 217 21 21 ASN HB3 H 3.154 0.03 1 218 21 21 ASN HD21 H 7.696 0.03 1 219 21 21 ASN HD22 H 6.873 0.03 1 220 21 21 ASN C C 175.544 0.2 1 221 21 21 ASN CA C 53.340 0.2 1 222 21 21 ASN CB C 38.080 0.2 1 223 21 21 ASN N N 117.429 0.2 1 224 21 21 ASN ND2 N 110.883 0.2 1 225 22 22 LYS H H 8.171 0.03 1 226 22 22 LYS HA H 4.521 0.03 1 227 22 22 LYS HB2 H 1.790 0.03 1 228 22 22 LYS HB3 H 2.137 0.03 1 229 22 22 LYS HG2 H 1.382 0.03 2 230 22 22 LYS HG3 H 1.402 0.03 2 231 22 22 LYS HD3 H 1.754 0.03 1 232 22 22 LYS HE2 H 3.086 0.03 2 233 22 22 LYS HE3 H 3.137 0.03 2 234 22 22 LYS C C 177.437 0.2 1 235 22 22 LYS CA C 56.713 0.2 1 236 22 22 LYS CB C 33.517 0.2 1 237 22 22 LYS CG C 26.161 0.2 1 238 22 22 LYS CD C 30.106 0.2 1 239 22 22 LYS CE C 42.802 0.2 1 240 22 22 LYS N N 122.910 0.2 1 241 23 23 GLY H H 8.494 0.03 1 242 23 23 GLY HA2 H 4.159 0.03 2 243 23 23 GLY HA3 H 3.992 0.03 2 244 23 23 GLY C C 174.302 0.2 1 245 23 23 GLY CA C 46.067 0.2 1 246 23 23 GLY N N 109.062 0.2 1 247 24 24 LYS H H 8.843 0.03 1 248 24 24 LYS HA H 4.327 0.03 1 249 24 24 LYS HB2 H 1.490 0.03 1 250 24 24 LYS HB3 H 1.752 0.03 1 251 24 24 LYS HG2 H 1.233 0.03 2 252 24 24 LYS HG3 H 1.153 0.03 2 253 24 24 LYS HD2 H 1.357 0.03 2 254 24 24 LYS HD3 H 1.783 0.03 2 255 24 24 LYS HE3 H 2.592 0.03 1 256 24 24 LYS C C 177.157 0.2 1 257 24 24 LYS CA C 56.645 0.2 1 258 24 24 LYS CB C 32.134 0.2 1 259 24 24 LYS CG C 25.363 0.2 1 260 24 24 LYS CD C 29.219 0.2 1 261 24 24 LYS CE C 42.172 0.2 1 262 24 24 LYS N N 123.254 0.2 1 263 25 25 GLY H H 8.463 0.03 1 264 25 25 GLY HA2 H 3.416 0.03 2 265 25 25 GLY HA3 H 4.347 0.03 2 266 25 25 GLY C C 172.884 0.2 1 267 25 25 GLY CA C 46.680 0.2 1 268 25 25 GLY N N 111.973 0.2 1 269 26 26 LYS H H 8.234 0.03 1 270 26 26 LYS HA H 4.886 0.03 1 271 26 26 LYS HB2 H 1.742 0.03 1 272 26 26 LYS HB3 H 1.618 0.03 1 273 26 26 LYS HG2 H 1.255 0.03 2 274 26 26 LYS HG3 H 1.133 0.03 2 275 26 26 LYS HD3 H 1.530 0.03 1 276 26 26 LYS HE2 H 2.889 0.03 2 277 26 26 LYS HE3 H 2.709 0.03 2 278 26 26 LYS C C 173.879 0.2 1 279 26 26 LYS CA C 55.267 0.2 1 280 26 26 LYS CB C 34.680 0.2 1 281 26 26 LYS CG C 25.198 0.2 1 282 26 26 LYS CD C 29.453 0.2 1 283 26 26 LYS CE C 42.913 0.2 1 284 26 26 LYS N N 125.856 0.2 1 285 27 27 LEU H H 8.617 0.03 1 286 27 27 LEU HA H 4.632 0.03 1 287 27 27 LEU HB2 H 1.697 0.03 1 288 27 27 LEU HB3 H 0.961 0.03 1 289 27 27 LEU HG H 1.138 0.03 1 290 27 27 LEU HD1 H 0.605 0.03 2 291 27 27 LEU HD2 H 0.342 0.03 2 292 27 27 LEU C C 174.149 0.2 1 293 27 27 LEU CA C 53.724 0.2 1 294 27 27 LEU CB C 45.447 0.2 1 295 27 27 LEU CG C 27.670 0.2 1 296 27 27 LEU CD1 C 24.577 0.2 2 297 27 27 LEU CD2 C 27.250 0.2 2 298 27 27 LEU N N 128.875 0.2 1 299 28 28 SER H H 8.480 0.03 1 300 28 28 SER HA H 4.698 0.03 1 301 28 28 SER HB2 H 3.530 0.03 1 302 28 28 SER HB3 H 3.429 0.03 1 303 28 28 SER C C 173.646 0.2 1 304 28 28 SER CA C 56.940 0.2 1 305 28 28 SER CB C 64.732 0.2 1 306 28 28 SER N N 119.047 0.2 1 307 29 29 LEU H H 9.880 0.03 1 308 29 29 LEU HA H 5.258 0.03 1 309 29 29 LEU HB2 H 1.264 0.03 1 310 29 29 LEU HB3 H 1.784 0.03 1 311 29 29 LEU HG H 1.508 0.03 1 312 29 29 LEU HD1 H 0.696 0.03 2 313 29 29 LEU HD2 H 0.738 0.03 2 314 29 29 LEU C C 176.399 0.2 1 315 29 29 LEU CA C 53.759 0.2 1 316 29 29 LEU CB C 44.071 0.2 1 317 29 29 LEU CG C 28.044 0.2 1 318 29 29 LEU CD1 C 24.143 0.2 2 319 29 29 LEU CD2 C 26.182 0.2 2 320 29 29 LEU N N 128.746 0.2 1 321 30 30 SER H H 9.023 0.03 1 322 30 30 SER HA H 4.504 0.03 1 323 30 30 SER HB2 H 3.709 0.03 2 324 30 30 SER HB3 H 3.759 0.03 2 325 30 30 SER C C 171.966 0.2 1 326 30 30 SER CA C 57.703 0.2 1 327 30 30 SER CB C 65.954 0.2 1 328 30 30 SER N N 114.576 0.2 1 329 31 31 MET H H 8.383 0.03 1 330 31 31 MET HA H 5.337 0.03 1 331 31 31 MET HB3 H 2.061 0.03 1 332 31 31 MET HG3 H 2.421 0.03 1 333 31 31 MET C C 176.239 0.2 1 334 31 31 MET CA C 53.381 0.2 1 335 31 31 MET CB C 32.713 0.2 1 336 31 31 MET N N 117.292 0.2 1 337 32 32 ASN H H 9.203 0.03 1 338 32 32 ASN HA H 4.885 0.03 1 339 32 32 ASN HB2 H 2.514 0.03 1 340 32 32 ASN HB3 H 2.775 0.03 1 341 32 32 ASN HD21 H 6.939 0.03 1 342 32 32 ASN HD22 H 7.620 0.03 1 343 32 32 ASN C C 176.045 0.2 1 344 32 32 ASN CA C 52.299 0.2 1 345 32 32 ASN CB C 39.502 0.2 1 346 32 32 ASN N N 123.832 0.2 1 347 32 32 ASN ND2 N 112.225 0.2 1 348 33 33 GLY H H 8.874 0.03 1 349 33 33 GLY HA2 H 3.964 0.03 2 350 33 33 GLY HA3 H 4.064 0.03 2 351 33 33 GLY C C 174.030 0.2 1 352 33 33 GLY CA C 47.703 0.2 1 353 33 33 GLY N N 116.194 0.2 1 354 34 34 ASN H H 8.584 0.03 1 355 34 34 ASN HA H 4.683 0.03 1 356 34 34 ASN HB2 H 3.055 0.03 2 357 34 34 ASN HB3 H 2.960 0.03 2 358 34 34 ASN HD21 H 6.770 0.03 1 359 34 34 ASN HD22 H 7.060 0.03 1 360 34 34 ASN C C 173.707 0.2 1 361 34 34 ASN CA C 53.746 0.2 1 362 34 34 ASN CB C 38.808 0.2 1 363 34 34 ASN N N 123.442 0.2 1 364 34 34 ASN ND2 N 111.120 0.2 1 365 35 35 GLN H H 7.813 0.03 1 366 35 35 GLN HA H 4.690 0.03 1 367 35 35 GLN HB2 H 2.128 0.03 2 368 35 35 GLN HB3 H 1.952 0.03 2 369 35 35 GLN HG2 H 2.133 0.03 2 370 35 35 GLN HG3 H 2.288 0.03 2 371 35 35 GLN HE21 H 6.674 0.03 1 372 35 35 GLN HE22 H 7.594 0.03 1 373 35 35 GLN C C 174.818 0.2 1 374 35 35 GLN CA C 55.131 0.2 1 375 35 35 GLN CB C 31.762 0.2 1 376 35 35 GLN CG C 36.387 0.2 1 377 35 35 GLN N N 119.370 0.2 1 378 35 35 GLN NE2 N 111.526 0.2 1 379 36 36 LEU H H 8.548 0.03 1 380 36 36 LEU HA H 4.702 0.03 1 381 36 36 LEU HB2 H 1.656 0.03 2 382 36 36 LEU HB3 H 1.604 0.03 2 383 36 36 LEU HG H 1.528 0.03 1 384 36 36 LEU HD1 H 0.887 0.03 2 385 36 36 LEU HD2 H 1.076 0.03 2 386 36 36 LEU C C 174.855 0.2 1 387 36 36 LEU CA C 55.360 0.2 1 388 36 36 LEU CB C 43.415 0.2 1 389 36 36 LEU CG C 27.612 0.2 1 390 36 36 LEU CD1 C 25.426 0.2 2 391 36 36 LEU CD2 C 24.127 0.2 2 392 36 36 LEU N N 127.611 0.2 1 393 37 37 LYS H H 9.215 0.03 1 394 37 37 LYS HA H 4.788 0.03 1 395 37 37 LYS HB2 H 1.523 0.03 1 396 37 37 LYS HB3 H 1.695 0.03 1 397 37 37 LYS HG2 H 1.307 0.03 2 398 37 37 LYS HG3 H 1.238 0.03 2 399 37 37 LYS HD2 H 1.605 0.03 2 400 37 37 LYS HD3 H 1.566 0.03 2 401 37 37 LYS HE2 H 2.881 0.03 2 402 37 37 LYS HE3 H 2.591 0.03 2 403 37 37 LYS C C 174.289 0.2 1 404 37 37 LYS CA C 54.267 0.2 1 405 37 37 LYS CB C 35.924 0.2 1 406 37 37 LYS CG C 24.986 0.2 1 407 37 37 LYS CD C 28.881 0.2 1 408 37 37 LYS CE C 42.507 0.2 1 409 37 37 LYS N N 128.826 0.2 1 410 38 38 ALA H H 9.341 0.03 1 411 38 38 ALA HA H 5.345 0.03 1 412 38 38 ALA HB H 1.077 0.03 1 413 38 38 ALA C C 176.959 0.2 1 414 38 38 ALA CA C 50.538 0.2 1 415 38 38 ALA CB C 24.111 0.2 1 416 38 38 ALA N N 124.597 0.2 1 417 39 39 THR H H 8.858 0.03 1 418 39 39 THR HA H 4.504 0.03 1 419 39 39 THR HB H 4.061 0.03 1 420 39 39 THR HG2 H 1.144 0.03 1 421 39 39 THR C C 172.489 0.2 1 422 39 39 THR CA C 61.300 0.2 1 423 39 39 THR CB C 71.757 0.2 1 424 39 39 THR CG2 C 21.256 0.2 1 425 39 39 THR N N 116.161 0.2 1 426 40 40 SER H H 8.491 0.03 1 427 40 40 SER HA H 5.525 0.03 1 428 40 40 SER HB2 H 3.677 0.03 1 429 40 40 SER HB3 H 3.586 0.03 1 430 40 40 SER C C 174.053 0.2 1 431 40 40 SER CA C 56.977 0.2 1 432 40 40 SER CB C 67.834 0.2 1 433 40 40 SER N N 115.579 0.2 1 434 41 41 SER H H 8.573 0.03 1 435 41 41 SER HA H 4.617 0.03 1 436 41 41 SER HB2 H 3.739 0.03 2 437 41 41 SER HB3 H 3.808 0.03 2 438 41 41 SER C C 173.622 0.2 1 439 41 41 SER CA C 58.037 0.2 1 440 41 41 SER CB C 65.216 0.2 1 441 41 41 SER N N 113.913 0.2 1 442 42 42 ASN H H 8.899 0.03 1 443 42 42 ASN HA H 4.403 0.03 1 444 42 42 ASN HB2 H 3.044 0.03 2 445 42 42 ASN HB3 H 3.170 0.03 2 446 42 42 ASN HD21 H 6.950 0.03 1 447 42 42 ASN HD22 H 7.683 0.03 1 448 42 42 ASN C C 175.367 0.2 1 449 42 42 ASN CA C 54.421 0.2 1 450 42 42 ASN CB C 37.369 0.2 1 451 42 42 ASN N N 122.630 0.2 1 452 42 42 ASN ND2 N 112.171 0.2 1 453 43 43 ALA H H 7.796 0.03 1 454 43 43 ALA HA H 3.884 0.03 1 455 43 43 ALA HB H 1.239 0.03 1 456 43 43 ALA C C 178.209 0.2 1 457 43 43 ALA CA C 55.177 0.2 1 458 43 43 ALA CB C 20.036 0.2 1 459 43 43 ALA N N 115.109 0.2 1 460 44 44 GLY H H 8.609 0.03 1 461 44 44 GLY HA2 H 3.504 0.03 1 462 44 44 GLY HA3 H 4.069 0.03 1 463 44 44 GLY C C 173.032 0.2 1 464 44 44 GLY CA C 45.429 0.2 1 465 44 44 GLY N N 104.982 0.2 1 466 45 45 TYR H H 7.965 0.03 1 467 45 45 TYR HA H 4.810 0.03 1 468 45 45 TYR HB2 H 3.237 0.03 1 469 45 45 TYR HB3 H 2.785 0.03 1 470 45 45 TYR HD1 H 7.053 0.03 3 471 45 45 TYR HD2 H 7.053 0.03 3 472 45 45 TYR HE1 H 6.862 0.03 3 473 45 45 TYR HE2 H 6.862 0.03 3 474 45 45 TYR C C 176.483 0.2 1 475 45 45 TYR CA C 57.124 0.2 1 476 45 45 TYR CB C 42.081 0.2 1 477 45 45 TYR N N 118.398 0.2 1 478 46 46 GLY H H 8.576 0.03 1 479 46 46 GLY HA2 H 3.560 0.03 1 480 46 46 GLY HA3 H 4.977 0.03 1 481 46 46 GLY C C 174.932 0.2 1 482 46 46 GLY CA C 45.276 0.2 1 483 46 46 GLY N N 107.261 0.2 1 484 47 47 ILE H H 8.306 0.03 1 485 47 47 ILE HA H 3.971 0.03 1 486 47 47 ILE HB H 2.145 0.03 1 487 47 47 ILE HG12 H 1.671 0.03 2 488 47 47 ILE HG13 H 1.104 0.03 2 489 47 47 ILE HG2 H 1.058 0.03 1 490 47 47 ILE HD1 H 0.952 0.03 1 491 47 47 ILE C C 177.337 0.2 1 492 47 47 ILE CA C 65.012 0.2 1 493 47 47 ILE CB C 39.243 0.2 1 494 47 47 ILE CG1 C 29.790 0.2 1 495 47 47 ILE CG2 C 17.757 0.2 1 496 47 47 ILE CD1 C 15.852 0.2 1 497 47 47 ILE N N 121.328 0.2 1 498 48 48 SER H H 8.298 0.03 1 499 48 48 SER HA H 4.413 0.03 1 500 48 48 SER HB2 H 4.246 0.03 1 501 48 48 SER HB3 H 3.972 0.03 1 502 48 48 SER C C 172.432 0.2 1 503 48 48 SER CA C 58.317 0.2 1 504 48 48 SER CB C 65.942 0.2 1 505 48 48 SER N N 112.516 0.2 1 506 49 49 TYR H H 8.354 0.03 1 507 49 49 TYR HA H 4.584 0.03 1 508 49 49 TYR HB2 H 3.489 0.03 1 509 49 49 TYR HB3 H 2.876 0.03 1 510 49 49 TYR HD1 H 7.226 0.03 3 511 49 49 TYR HD2 H 7.226 0.03 3 512 49 49 TYR HE1 H 6.914 0.03 3 513 49 49 TYR HE2 H 6.914 0.03 3 514 49 49 TYR C C 175.913 0.2 1 515 49 49 TYR CA C 57.180 0.2 1 516 49 49 TYR CB C 38.245 0.2 1 517 49 49 TYR N N 115.244 0.2 1 518 50 50 GLU H H 9.029 0.03 1 519 50 50 GLU HA H 4.313 0.03 1 520 50 50 GLU HB2 H 1.907 0.03 2 521 50 50 GLU HB3 H 1.881 0.03 2 522 50 50 GLU HG2 H 2.164 0.03 2 523 50 50 GLU HG3 H 2.286 0.03 2 524 50 50 GLU C C 174.647 0.2 1 525 50 50 GLU CA C 56.564 0.2 1 526 50 50 GLU CB C 32.212 0.2 1 527 50 50 GLU CG C 37.470 0.2 1 528 50 50 GLU N N 122.288 0.2 1 529 51 51 ASP H H 8.347 0.03 1 530 51 51 ASP HA H 4.715 0.03 1 531 51 51 ASP HB2 H 2.419 0.03 1 532 51 51 ASP HB3 H 2.879 0.03 1 533 51 51 ASP C C 174.995 0.2 1 534 51 51 ASP CA C 53.350 0.2 1 535 51 51 ASP CB C 39.881 0.2 1 536 51 51 ASP N N 120.239 0.2 1 537 52 52 LYS H H 7.594 0.03 1 538 52 52 LYS HA H 4.424 0.03 1 539 52 52 LYS HB2 H 1.413 0.03 1 540 52 52 LYS HB3 H 1.523 0.03 1 541 52 52 LYS HG2 H 1.151 0.03 2 542 52 52 LYS HG3 H 1.193 0.03 2 543 52 52 LYS HD2 H 1.536 0.03 2 544 52 52 LYS HD3 H 1.583 0.03 2 545 52 52 LYS C C 174.176 0.2 1 546 52 52 LYS CA C 55.349 0.2 1 547 52 52 LYS CB C 36.426 0.2 1 548 52 52 LYS CG C 25.460 0.2 1 549 52 52 LYS CD C 29.201 0.2 1 550 52 52 LYS CE C 42.119 0.2 1 551 52 52 LYS N N 125.397 0.2 1 552 53 53 ASN H H 8.806 0.03 1 553 53 53 ASN HA H 5.611 0.03 1 554 53 53 ASN HB2 H 2.058 0.03 1 555 53 53 ASN HB3 H 2.513 0.03 1 556 53 53 ASN HD21 H 7.230 0.03 1 557 53 53 ASN HD22 H 7.574 0.03 1 558 53 53 ASN C C 173.703 0.2 1 559 53 53 ASN CA C 53.168 0.2 1 560 53 53 ASN CB C 42.981 0.2 1 561 53 53 ASN N N 121.599 0.2 1 562 53 53 ASN ND2 N 116.618 0.2 1 563 54 54 TRP H H 9.221 0.03 1 564 54 54 TRP HA H 4.619 0.03 1 565 54 54 TRP HB2 H 2.236 0.03 1 566 54 54 TRP HB3 H 0.873 0.03 1 567 54 54 TRP HD1 H 6.694 0.03 1 568 54 54 TRP HE1 H 12.007 0.03 1 569 54 54 TRP HE3 H 7.363 0.03 1 570 54 54 TRP HZ2 H 7.125 0.03 1 571 54 54 TRP HZ3 H 7.012 0.03 1 572 54 54 TRP HH2 H 6.952 0.03 1 573 54 54 TRP C C 174.886 0.2 1 574 54 54 TRP CA C 56.157 0.2 1 575 54 54 TRP CB C 32.209 0.2 1 576 54 54 TRP N N 122.086 0.2 1 577 54 54 TRP NE1 N 132.940 0.2 1 578 55 55 GLY H H 9.559 0.03 1 579 55 55 GLY HA2 H 3.245 0.03 2 580 55 55 GLY HA3 H 5.135 0.03 2 581 55 55 GLY C C 171.532 0.2 1 582 55 55 GLY CA C 44.419 0.2 1 583 55 55 GLY N N 106.702 0.2 1 584 56 56 ILE H H 8.679 0.03 1 585 56 56 ILE HA H 4.804 0.03 1 586 56 56 ILE HB H 1.785 0.03 1 587 56 56 ILE HG12 H 1.236 0.03 2 588 56 56 ILE HG13 H 1.933 0.03 2 589 56 56 ILE HG2 H 0.802 0.03 1 590 56 56 ILE HD1 H 0.906 0.03 1 591 56 56 ILE C C 174.403 0.2 1 592 56 56 ILE CA C 61.744 0.2 1 593 56 56 ILE CB C 38.793 0.2 1 594 56 56 ILE CG1 C 27.575 0.2 1 595 56 56 ILE CG2 C 17.811 0.2 1 596 56 56 ILE CD1 C 14.459 0.2 1 597 56 56 ILE N N 120.190 0.2 1 598 57 57 PHE H H 9.751 0.03 1 599 57 57 PHE HA H 5.421 0.03 1 600 57 57 PHE HB2 H 3.166 0.03 1 601 57 57 PHE HB3 H 2.508 0.03 1 602 57 57 PHE HD1 H 7.064 0.03 3 603 57 57 PHE HD2 H 7.064 0.03 3 604 57 57 PHE HE1 H 7.215 0.03 3 605 57 57 PHE HE2 H 7.215 0.03 3 606 57 57 PHE HZ H 7.280 0.03 1 607 57 57 PHE C C 175.603 0.2 1 608 57 57 PHE CA C 56.021 0.2 1 609 57 57 PHE CB C 42.610 0.2 1 610 57 57 PHE N N 127.383 0.2 1 611 58 58 VAL H H 9.216 0.03 1 612 58 58 VAL HA H 4.695 0.03 1 613 58 58 VAL HB H 1.989 0.03 1 614 58 58 VAL HG1 H 0.921 0.03 2 615 58 58 VAL HG2 H 0.954 0.03 2 616 58 58 VAL C C 177.117 0.2 1 617 58 58 VAL CA C 61.812 0.2 1 618 58 58 VAL CB C 33.514 0.2 1 619 58 58 VAL CG1 C 22.775 0.2 2 620 58 58 VAL CG2 C 21.760 0.2 2 621 58 58 VAL N N 121.811 0.2 1 622 59 59 ASN H H 9.690 0.03 1 623 59 59 ASN HA H 4.626 0.03 1 624 59 59 ASN HB3 H 3.066 0.03 1 625 59 59 ASN HD21 H 7.003 0.03 1 626 59 59 ASN HD22 H 6.657 0.03 1 627 59 59 ASN C C 175.648 0.2 1 628 59 59 ASN CA C 55.639 0.2 1 629 59 59 ASN CB C 37.859 0.2 1 630 59 59 ASN N N 128.070 0.2 1 631 59 59 ASN ND2 N 111.359 0.2 1 632 60 60 GLY H H 9.256 0.03 1 633 60 60 GLY HA2 H 4.327 0.03 1 634 60 60 GLY HA3 H 3.669 0.03 1 635 60 60 GLY C C 173.777 0.2 1 636 60 60 GLY CA C 45.852 0.2 1 637 60 60 GLY N N 102.980 0.2 1 638 61 61 GLU H H 8.003 0.03 1 639 61 61 GLU HA H 4.896 0.03 1 640 61 61 GLU HB2 H 1.967 0.03 1 641 61 61 GLU HB3 H 2.111 0.03 1 642 61 61 GLU HG2 H 2.318 0.03 2 643 61 61 GLU HG3 H 2.229 0.03 2 644 61 61 GLU C C 175.524 0.2 1 645 61 61 GLU CA C 55.178 0.2 1 646 61 61 GLU CB C 31.771 0.2 1 647 61 61 GLU CG C 34.489 0.2 1 648 61 61 GLU N N 121.800 0.2 1 649 62 62 LYS H H 8.942 0.03 1 650 62 62 LYS HA H 3.613 0.03 1 651 62 62 LYS HB2 H 1.255 0.03 1 652 62 62 LYS HB3 H 1.694 0.03 1 653 62 62 LYS HG2 H 0.473 0.03 2 654 62 62 LYS HG3 H 0.790 0.03 2 655 62 62 LYS HD3 H 1.705 0.03 1 656 62 62 LYS HE2 H 2.851 0.03 2 657 62 62 LYS HE3 H 2.874 0.03 2 658 62 62 LYS C C 176.866 0.2 1 659 62 62 LYS CA C 57.688 0.2 1 660 62 62 LYS CB C 31.783 0.2 1 661 62 62 LYS CG C 24.586 0.2 1 662 62 62 LYS CD C 29.130 0.2 1 663 62 62 LYS CE C 41.971 0.2 1 664 62 62 LYS N N 128.035 0.2 1 665 63 63 VAL H H 8.958 0.03 1 666 63 63 VAL HA H 4.523 0.03 1 667 63 63 VAL HB H 2.244 0.03 1 668 63 63 VAL HG1 H 0.879 0.03 2 669 63 63 VAL HG2 H 1.001 0.03 2 670 63 63 VAL C C 175.285 0.2 1 671 63 63 VAL CA C 62.173 0.2 1 672 63 63 VAL CB C 34.041 0.2 1 673 63 63 VAL CG1 C 21.834 0.2 2 674 63 63 VAL CG2 C 20.249 0.2 2 675 63 63 VAL N N 122.799 0.2 1 676 64 64 TYR H H 7.421 0.03 1 677 64 64 TYR HA H 4.697 0.03 1 678 64 64 TYR HB2 H 2.153 0.03 2 679 64 64 TYR HB3 H 3.395 0.03 2 680 64 64 TYR HD1 H 7.030 0.03 3 681 64 64 TYR HD2 H 7.030 0.03 3 682 64 64 TYR HE1 H 6.787 0.03 3 683 64 64 TYR HE2 H 6.787 0.03 3 684 64 64 TYR C C 172.733 0.2 1 685 64 64 TYR CA C 58.976 0.2 1 686 64 64 TYR CB C 42.471 0.2 1 687 64 64 TYR N N 119.490 0.2 1 688 65 65 THR H H 6.893 0.03 1 689 65 65 THR HA H 5.243 0.03 1 690 65 65 THR HB H 3.787 0.03 1 691 65 65 THR HG2 H 0.943 0.03 1 692 65 65 THR C C 171.318 0.2 1 693 65 65 THR CA C 60.403 0.2 1 694 65 65 THR CB C 72.024 0.2 1 695 65 65 THR CG2 C 21.125 0.2 1 696 65 65 THR N N 120.506 0.2 1 697 66 66 PHE H H 8.850 0.03 1 698 66 66 PHE HA H 4.968 0.03 1 699 66 66 PHE HB2 H 2.963 0.03 1 700 66 66 PHE HB3 H 3.200 0.03 1 701 66 66 PHE HD1 H 6.947 0.03 3 702 66 66 PHE HD2 H 6.947 0.03 3 703 66 66 PHE HE1 H 6.688 0.03 3 704 66 66 PHE HE2 H 6.688 0.03 3 705 66 66 PHE HZ H 6.403 0.03 1 706 66 66 PHE C C 171.272 0.2 1 707 66 66 PHE CA C 55.624 0.2 1 708 66 66 PHE CB C 41.615 0.2 1 709 66 66 PHE N N 117.307 0.2 1 710 67 67 ASN H H 8.873 0.03 1 711 67 67 ASN HA H 5.712 0.03 1 712 67 67 ASN HB2 H 2.735 0.03 2 713 67 67 ASN HB3 H 2.640 0.03 2 714 67 67 ASN HD21 H 7.377 0.03 1 715 67 67 ASN HD22 H 7.398 0.03 1 716 67 67 ASN C C 176.821 0.2 1 717 67 67 ASN CA C 52.138 0.2 1 718 67 67 ASN CB C 44.136 0.2 1 719 67 67 ASN N N 121.407 0.2 1 720 67 67 ASN ND2 N 113.663 0.2 1 721 68 68 GLU H H 8.883 0.03 1 722 68 68 GLU HA H 4.160 0.03 1 723 68 68 GLU HB2 H 2.248 0.03 1 724 68 68 GLU HB3 H 2.424 0.03 1 725 68 68 GLU HG2 H 2.893 0.03 2 726 68 68 GLU HG3 H 2.253 0.03 2 727 68 68 GLU C C 176.370 0.2 1 728 68 68 GLU CA C 60.929 0.2 1 729 68 68 GLU CB C 29.901 0.2 1 730 68 68 GLU CG C 39.177 0.2 1 731 68 68 GLU N N 122.759 0.2 1 732 69 69 LYS H H 8.977 0.03 1 733 69 69 LYS HA H 4.612 0.03 1 734 69 69 LYS HB3 H 1.880 0.03 1 735 69 69 LYS HG2 H 1.316 0.03 2 736 69 69 LYS HG3 H 1.735 0.03 2 737 69 69 LYS HD2 H 1.859 0.03 2 738 69 69 LYS HD3 H 1.958 0.03 2 739 69 69 LYS HE3 H 2.839 0.03 1 740 69 69 LYS C C 179.840 0.2 1 741 69 69 LYS CA C 58.114 0.2 1 742 69 69 LYS CB C 33.159 0.2 1 743 69 69 LYS CG C 26.244 0.2 1 744 69 69 LYS CD C 29.845 0.2 1 745 69 69 LYS CE C 41.635 0.2 1 746 69 69 LYS N N 115.072 0.2 1 747 70 70 SER H H 8.044 0.03 1 748 70 70 SER HA H 4.429 0.03 1 749 70 70 SER HB2 H 4.061 0.03 1 750 70 70 SER HB3 H 4.250 0.03 1 751 70 70 SER C C 172.211 0.2 1 752 70 70 SER CA C 59.761 0.2 1 753 70 70 SER CB C 63.716 0.2 1 754 70 70 SER N N 117.805 0.2 1 755 71 71 THR H H 8.376 0.03 1 756 71 71 THR HA H 3.778 0.03 1 757 71 71 THR HB H 4.475 0.03 1 758 71 71 THR HG2 H 1.195 0.03 1 759 71 71 THR C C 177.680 0.2 1 760 71 71 THR CA C 62.719 0.2 1 761 71 71 THR CB C 69.262 0.2 1 762 71 71 THR CG2 C 22.733 0.2 1 763 71 71 THR N N 111.247 0.2 1 764 72 72 VAL H H 8.491 0.03 1 765 72 72 VAL HA H 3.894 0.03 1 766 72 72 VAL HB H 1.973 0.03 1 767 72 72 VAL HG1 H 1.121 0.03 2 768 72 72 VAL HG2 H 0.973 0.03 2 769 72 72 VAL C C 178.726 0.2 1 770 72 72 VAL CA C 66.203 0.2 1 771 72 72 VAL CB C 32.209 0.2 1 772 72 72 VAL CG1 C 21.202 0.2 2 773 72 72 VAL CG2 C 23.844 0.2 2 774 72 72 VAL N N 116.954 0.2 1 775 73 73 GLY H H 8.735 0.03 1 776 73 73 GLY HA2 H 3.610 0.03 2 777 73 73 GLY HA3 H 3.828 0.03 2 778 73 73 GLY C C 175.685 0.2 1 779 73 73 GLY CA C 47.647 0.2 1 780 73 73 GLY N N 110.325 0.2 1 781 74 74 ASN H H 7.423 0.03 1 782 74 74 ASN HA H 4.683 0.03 1 783 74 74 ASN HB3 H 2.961 0.03 1 784 74 74 ASN HD21 H 7.746 0.03 1 785 74 74 ASN HD22 H 7.065 0.03 1 786 74 74 ASN C C 177.107 0.2 1 787 74 74 ASN CA C 56.355 0.2 1 788 74 74 ASN CB C 38.305 0.2 1 789 74 74 ASN N N 120.596 0.2 1 790 74 74 ASN ND2 N 112.754 0.2 1 791 75 75 ILE H H 7.781 0.03 1 792 75 75 ILE HA H 4.159 0.03 1 793 75 75 ILE HB H 2.136 0.03 1 794 75 75 ILE HG12 H 1.193 0.03 2 795 75 75 ILE HG13 H 1.725 0.03 2 796 75 75 ILE HG2 H 1.099 0.03 1 797 75 75 ILE HD1 H 0.949 0.03 1 798 75 75 ILE C C 177.986 0.2 1 799 75 75 ILE CA C 65.450 0.2 1 800 75 75 ILE CB C 39.421 0.2 1 801 75 75 ILE CG1 C 29.724 0.2 1 802 75 75 ILE CG2 C 17.769 0.2 1 803 75 75 ILE CD1 C 15.854 0.2 1 804 75 75 ILE N N 119.807 0.2 1 805 76 76 SER H H 8.338 0.03 1 806 76 76 SER HA H 4.427 0.03 1 807 76 76 SER HB2 H 3.580 0.03 2 808 76 76 SER HB3 H 3.491 0.03 2 809 76 76 SER C C 175.748 0.2 1 810 76 76 SER CA C 61.830 0.2 1 811 76 76 SER CB C 63.000 0.2 1 812 76 76 SER N N 111.929 0.2 1 813 77 77 ASN H H 7.451 0.03 1 814 77 77 ASN HA H 4.411 0.03 1 815 77 77 ASN HB2 H 2.989 0.03 2 816 77 77 ASN HB3 H 2.888 0.03 2 817 77 77 ASN HD21 H 6.834 0.03 1 818 77 77 ASN HD22 H 7.792 0.03 1 819 77 77 ASN C C 177.626 0.2 1 820 77 77 ASN CA C 56.713 0.2 1 821 77 77 ASN CB C 38.779 0.2 1 822 77 77 ASN N N 119.025 0.2 1 823 77 77 ASN ND2 N 112.846 0.2 1 824 78 78 ASP H H 8.046 0.03 1 825 78 78 ASP HA H 4.151 0.03 1 826 78 78 ASP HB2 H 3.094 0.03 1 827 78 78 ASP HB3 H 2.236 0.03 1 828 78 78 ASP C C 178.541 0.2 1 829 78 78 ASP CA C 57.442 0.2 1 830 78 78 ASP CB C 39.677 0.2 1 831 78 78 ASP N N 120.004 0.2 1 832 79 79 ILE H H 7.979 0.03 1 833 79 79 ILE HA H 2.964 0.03 1 834 79 79 ILE HB H 1.421 0.03 1 835 79 79 ILE HG12 H 0.244 0.03 2 836 79 79 ILE HG13 H 1.525 0.03 2 837 79 79 ILE HG2 H 0.515 0.03 1 838 79 79 ILE HD1 H 0.376 0.03 1 839 79 79 ILE C C 178.968 0.2 1 840 79 79 ILE CA C 66.311 0.2 1 841 79 79 ILE CB C 38.458 0.2 1 842 79 79 ILE CG1 C 30.849 0.2 1 843 79 79 ILE CG2 C 17.111 0.2 1 844 79 79 ILE CD1 C 15.459 0.2 1 845 79 79 ILE N N 118.332 0.2 1 846 80 80 ASN H H 8.113 0.03 1 847 80 80 ASN HA H 4.608 0.03 1 848 80 80 ASN HB2 H 2.959 0.03 2 849 80 80 ASN HB3 H 2.796 0.03 2 850 80 80 ASN HD21 H 7.820 0.03 1 851 80 80 ASN HD22 H 7.211 0.03 1 852 80 80 ASN C C 178.237 0.2 1 853 80 80 ASN CA C 56.355 0.2 1 854 80 80 ASN CB C 38.139 0.2 1 855 80 80 ASN N N 117.970 0.2 1 856 80 80 ASN ND2 N 113.268 0.2 1 857 81 81 LYS H H 7.868 0.03 1 858 81 81 LYS HA H 4.161 0.03 1 859 81 81 LYS HB2 H 1.884 0.03 2 860 81 81 LYS HB3 H 1.755 0.03 2 861 81 81 LYS HG2 H 1.454 0.03 2 862 81 81 LYS HG3 H 1.530 0.03 2 863 81 81 LYS HD3 H 1.706 0.03 1 864 81 81 LYS HE2 H 2.820 0.03 2 865 81 81 LYS HE3 H 2.956 0.03 2 866 81 81 LYS C C 177.801 0.2 1 867 81 81 LYS CA C 58.501 0.2 1 868 81 81 LYS CB C 33.131 0.2 1 869 81 81 LYS CG C 25.319 0.2 1 870 81 81 LYS CD C 29.365 0.2 1 871 81 81 LYS CE C 41.956 0.2 1 872 81 81 LYS N N 119.699 0.2 1 873 82 82 LEU H H 7.324 0.03 1 874 82 82 LEU HA H 4.066 0.03 1 875 82 82 LEU HB2 H 1.367 0.03 1 876 82 82 LEU HB3 H 1.736 0.03 1 877 82 82 LEU HG H 0.620 0.03 1 878 82 82 LEU HD2 H 0.861 0.03 1 879 82 82 LEU C C 177.135 0.2 1 880 82 82 LEU CA C 56.664 0.2 1 881 82 82 LEU CB C 43.827 0.2 1 882 82 82 LEU CG C 26.655 0.2 1 883 82 82 LEU CD2 C 23.325 0.2 1 884 82 82 LEU N N 118.756 0.2 1 885 83 83 ASN H H 7.514 0.03 1 886 83 83 ASN HA H 4.373 0.03 1 887 83 83 ASN HB2 H 3.040 0.03 1 888 83 83 ASN HB3 H 3.162 0.03 1 889 83 83 ASN HD21 H 7.360 0.03 1 890 83 83 ASN HD22 H 6.608 0.03 1 891 83 83 ASN C C 174.138 0.2 1 892 83 83 ASN CA C 54.273 0.2 1 893 83 83 ASN CB C 37.576 0.2 1 894 83 83 ASN N N 116.487 0.2 1 895 83 83 ASN ND2 N 110.663 0.2 1 896 84 84 ILE H H 9.273 0.03 1 897 84 84 ILE HA H 3.690 0.03 1 898 84 84 ILE HB H 1.790 0.03 1 899 84 84 ILE HG12 H 1.598 0.03 2 900 84 84 ILE HG13 H 0.913 0.03 2 901 84 84 ILE HG2 H 0.784 0.03 1 902 84 84 ILE HD1 H 0.758 0.03 1 903 84 84 ILE C C 175.121 0.2 1 904 84 84 ILE CA C 63.282 0.2 1 905 84 84 ILE CB C 38.791 0.2 1 906 84 84 ILE CG1 C 28.830 0.2 1 907 84 84 ILE CG2 C 18.856 0.2 1 908 84 84 ILE CD1 C 14.873 0.2 1 909 84 84 ILE N N 121.616 0.2 1 910 85 85 LYS H H 8.158 0.03 1 911 85 85 LYS HA H 5.244 0.03 1 912 85 85 LYS HB2 H 1.745 0.03 2 913 85 85 LYS HB3 H 1.636 0.03 2 914 85 85 LYS HG2 H 1.307 0.03 2 915 85 85 LYS HG3 H 1.238 0.03 2 916 85 85 LYS HD2 H 1.702 0.03 2 917 85 85 LYS HD3 H 1.586 0.03 2 918 85 85 LYS HE2 H 2.813 0.03 2 919 85 85 LYS HE3 H 2.987 0.03 2 920 85 85 LYS C C 176.410 0.2 1 921 85 85 LYS CA C 54.843 0.2 1 922 85 85 LYS CB C 35.868 0.2 1 923 85 85 LYS CG C 25.204 0.2 1 924 85 85 LYS CD C 29.580 0.2 1 925 85 85 LYS CE C 42.441 0.2 1 926 85 85 LYS N N 126.973 0.2 1 927 86 86 GLY H H 8.511 0.03 1 928 86 86 GLY HA2 H 4.256 0.03 2 929 86 86 GLY HA3 H 3.427 0.03 2 930 86 86 GLY C C 171.094 0.2 1 931 86 86 GLY CA C 43.155 0.2 1 932 86 86 GLY N N 108.010 0.2 1 933 87 87 PRO HA H 5.130 0.03 1 934 87 87 PRO HB2 H 1.713 0.03 2 935 87 87 PRO HB3 H 2.258 0.03 2 936 87 87 PRO HG3 H 1.804 0.03 1 937 87 87 PRO HD2 H 3.519 0.03 2 938 87 87 PRO HD3 H 3.583 0.03 2 939 87 87 PRO C C 176.037 0.2 1 940 87 87 PRO CA C 60.398 0.2 1 941 87 87 PRO CB C 34.149 0.2 1 942 87 87 PRO CG C 25.234 0.2 1 943 87 87 PRO CD C 50.869 0.2 1 944 88 88 TYR H H 8.404 0.03 1 945 88 88 TYR HA H 4.446 0.03 1 946 88 88 TYR HB2 H 3.009 0.03 2 947 88 88 TYR HB3 H 3.120 0.03 2 948 88 88 TYR HD1 H 7.097 0.03 3 949 88 88 TYR HD2 H 7.097 0.03 3 950 88 88 TYR HE1 H 6.806 0.03 3 951 88 88 TYR HE2 H 6.806 0.03 3 952 88 88 TYR C C 174.171 0.2 1 953 88 88 TYR CA C 60.384 0.2 1 954 88 88 TYR CB C 41.200 0.2 1 955 88 88 TYR N N 123.482 0.2 1 956 89 89 ILE H H 9.678 0.03 1 957 89 89 ILE HA H 4.997 0.03 1 958 89 89 ILE HB H 1.498 0.03 1 959 89 89 ILE HG12 H 0.846 0.03 2 960 89 89 ILE HG13 H 1.523 0.03 2 961 89 89 ILE HG2 H 0.768 0.03 1 962 89 89 ILE HD1 H 0.782 0.03 1 963 89 89 ILE C C 174.983 0.2 1 964 89 89 ILE CA C 60.598 0.2 1 965 89 89 ILE CB C 40.860 0.2 1 966 89 89 ILE CG1 C 29.190 0.2 1 967 89 89 ILE CG2 C 18.704 0.2 1 968 89 89 ILE CD1 C 15.897 0.2 1 969 89 89 ILE N N 129.935 0.2 1 970 90 90 GLU H H 9.280 0.03 1 971 90 90 GLU HA H 4.612 0.03 1 972 90 90 GLU HB2 H 2.003 0.03 2 973 90 90 GLU HB3 H 1.874 0.03 2 974 90 90 GLU HG2 H 2.150 0.03 2 975 90 90 GLU HG3 H 2.116 0.03 2 976 90 90 GLU C C 174.418 0.2 1 977 90 90 GLU CA C 55.470 0.2 1 978 90 90 GLU CB C 35.100 0.2 1 979 90 90 GLU CG C 37.659 0.2 1 980 90 90 GLU N N 126.110 0.2 1 981 91 91 ILE H H 8.824 0.03 1 982 91 91 ILE HA H 5.556 0.03 1 983 91 91 ILE HB H 1.975 0.03 1 984 91 91 ILE HG12 H 1.636 0.03 2 985 91 91 ILE HG13 H 1.199 0.03 2 986 91 91 ILE HG2 H 1.102 0.03 1 987 91 91 ILE HD1 H 0.872 0.03 1 988 91 91 ILE C C 174.841 0.2 1 989 91 91 ILE CA C 61.286 0.2 1 990 91 91 ILE CB C 39.723 0.2 1 991 91 91 ILE CG1 C 29.602 0.2 1 992 91 91 ILE CG2 C 18.951 0.2 1 993 91 91 ILE CD1 C 16.185 0.2 1 994 91 91 ILE N N 125.818 0.2 1 995 92 92 LYS H H 9.120 0.03 1 996 92 92 LYS HA H 5.010 0.03 1 997 92 92 LYS HB2 H 1.761 0.03 2 998 92 92 LYS HB3 H 1.699 0.03 2 999 92 92 LYS HG2 H 1.239 0.03 2 1000 92 92 LYS HG3 H 1.146 0.03 2 1001 92 92 LYS HD2 H 1.245 0.03 2 1002 92 92 LYS HD3 H 1.298 0.03 2 1003 92 92 LYS HE2 H 2.842 0.03 2 1004 92 92 LYS HE3 H 2.739 0.03 2 1005 92 92 LYS C C 174.100 0.2 1 1006 92 92 LYS CA C 55.154 0.2 1 1007 92 92 LYS CB C 36.608 0.2 1 1008 92 92 LYS CG C 24.179 0.2 1 1009 92 92 LYS CD C 29.752 0.2 1 1010 92 92 LYS CE C 41.749 0.2 1 1011 92 92 LYS N N 122.197 0.2 1 1012 93 93 GLN H H 8.236 0.03 1 1013 93 93 GLN HA H 3.691 0.03 1 1014 93 93 GLN HB2 H 1.512 0.03 1 1015 93 93 GLN HB3 H 0.969 0.03 1 1016 93 93 GLN HG2 H 1.047 0.03 2 1017 93 93 GLN HG3 H 2.372 0.03 2 1018 93 93 GLN HE21 H 6.659 0.03 1 1019 93 93 GLN HE22 H 6.997 0.03 1 1020 93 93 GLN C C 175.728 0.2 1 1021 93 93 GLN CA C 57.076 0.2 1 1022 93 93 GLN CB C 29.128 0.2 1 1023 93 93 GLN CG C 34.069 0.2 1 1024 93 93 GLN N N 123.920 0.2 1 1025 93 93 GLN NE2 N 111.699 0.2 1 1026 94 94 ILE H H 7.802 0.03 1 1027 94 94 ILE HA H 4.227 0.03 1 1028 94 94 ILE HB H 1.969 0.03 1 1029 94 94 ILE HG12 H 0.634 0.03 2 1030 94 94 ILE HG13 H 1.129 0.03 2 1031 94 94 ILE HG2 H 0.910 0.03 1 1032 94 94 ILE HD1 H 0.695 0.03 1 1033 94 94 ILE C C 180.333 0.2 1 1034 94 94 ILE CA C 62.471 0.2 1 1035 94 94 ILE CB C 40.563 0.2 1 1036 94 94 ILE CG1 C 26.884 0.2 1 1037 94 94 ILE CG2 C 18.685 0.2 1 1038 94 94 ILE CD1 C 14.819 0.2 1 1039 94 94 ILE N N 125.497 0.2 1 stop_ save_