data_19463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; p87m-BMRB ; _BMRB_accession_number 19463 _BMRB_flat_file_name bmr19463.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" 571 "13C chemical shifts" 377 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19461 'HlyII-C major trans form' 19462 'HlyII-C minor trans form' 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 p87m-HlyIIc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p87m-HlyIIc $p87m-HlyIIC stop_ _System_molecular_weight 10449.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p87m-HlyIIC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p87m-HlyIIC _Molecular_mass 10449.7 _Mol_thiol_state 'not present' loop_ _Biological_function unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; DNQKALEEQMNSINSVNDKL NKGKGKLSLSMNGNQLKATS SNAGYGISYEDKNWGIFVNG EKVYTFNEKSTVGNISNDIN KLNIKGMYIEIKQI ; 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 MET 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 19461 HlyIIC-cis_(major) 100.00 94 98.94 98.94 8.10e-56 BMRB 19462 HlyIIC-trans_(minor) 100.00 94 98.94 98.94 8.10e-56 DBJ BAR83236 "hemolysin II [Bacillus thuringiensis serovar tolworthi]" 100.00 412 98.94 98.94 2.78e-53 EMBL CCW09093 "Hemolysin II [Bacillus sp. GeD10]" 100.00 188 97.87 98.94 8.72e-55 GB AAM21564 "hemolysin II [Bacillus cereus]" 100.00 382 97.87 98.94 8.67e-53 GB AAP10457 "Hemolysin II [Bacillus cereus ATCC 14579]" 100.00 412 98.94 98.94 2.78e-53 GB ACK95641 "hemolysin II [Bacillus cereus G9842]" 100.00 412 97.87 97.87 2.47e-52 GB AEA17128 "hemolysin II [Bacillus thuringiensis serovar chinensis CT-43]" 100.00 412 97.87 98.94 1.38e-52 GB AFQ27182 "hemolysin II [Bacillus thuringiensis HD-789]" 100.00 188 97.87 97.87 3.10e-54 REF NP_833256 "hemolysin II [Bacillus cereus ATCC 14579]" 100.00 412 98.94 98.94 2.78e-53 REF WP_000709367 "MULTISPECIES: hemolysin II [Bacillus cereus group]" 100.00 412 98.94 98.94 2.78e-53 REF WP_000709368 "hemolysin II [Bacillus cereus]" 100.00 412 98.94 98.94 2.90e-53 REF WP_000709369 "hemolysin II [Bacillus thuringiensis]" 100.00 412 97.87 98.94 1.38e-52 REF WP_000709372 "MULTISPECIES: hemolysin II [Bacillus cereus group]" 100.00 412 97.87 97.87 2.47e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p87m-HlyIIC '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 $p87m-HlyIIC '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. This entry is for a P87M mutant of the C-terminal domain, made to suppress cis/trans isomerization of the sole proline in the wt sequence at position 87.' 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 $p87m-HlyIIC 0.4 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 $p87m-HlyIIC 0.4 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 $p87m-HlyIIC 0.4 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_ ############################ # 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-NMR _Saveframe_category software _Name FELIX-NMR _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 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_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 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. For the P87M mutant a temperature of 15 oC was used to suppress a minor dimeric form. ; 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 HNCO' '3D HN(CA)CO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D CCH-TOCSY' '3D HNHA' '3D HNHB' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name p87m-HlyIIc _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 4.561 0.03 1 2 1 1 ASP HB2 H 2.634 0.03 2 3 1 1 ASP HB3 H 2.669 0.03 2 4 1 1 ASP C C 176.866 0.2 1 5 1 1 ASP CA C 55.455 0.2 1 6 1 1 ASP CB C 41.423 0.2 1 7 1 1 ASP N N 122.101 0.2 1 8 2 2 ASN H H 8.349 0.03 1 9 2 2 ASN HA H 4.557 0.03 1 10 2 2 ASN HB2 H 2.790 0.03 2 11 2 2 ASN HB3 H 2.844 0.03 2 12 2 2 ASN C C 176.063 0.2 1 13 2 2 ASN CA C 54.426 0.2 1 14 2 2 ASN CB C 39.178 0.2 1 15 2 2 ASN N N 118.971 0.2 1 16 3 3 GLN H H 8.296 0.03 1 17 3 3 GLN HA H 4.124 0.03 1 18 3 3 GLN HB2 H 2.322 0.03 2 19 3 3 GLN HB3 H 2.037 0.03 2 20 3 3 GLN HG2 H 2.343 0.03 2 21 3 3 GLN HG3 H 2.377 0.03 2 22 3 3 GLN C C 177.209 0.2 1 23 3 3 GLN CA C 57.896 0.2 1 24 3 3 GLN CB C 29.424 0.2 1 25 3 3 GLN CG C 34.271 0.2 1 26 3 3 GLN N N 120.867 0.2 1 27 4 4 LYS H H 8.212 0.03 1 28 4 4 LYS HA H 4.153 0.03 1 29 4 4 LYS HB2 H 1.750 0.03 2 30 4 4 LYS HB3 H 1.864 0.03 2 31 4 4 LYS HG2 H 1.466 0.03 2 32 4 4 LYS HG3 H 1.392 0.03 2 33 4 4 LYS HD2 H 2.018 0.03 2 34 4 4 LYS HD3 H 1.960 0.03 2 35 4 4 LYS HE2 H 2.855 0.03 2 36 4 4 LYS HE3 H 2.795 0.03 2 37 4 4 LYS C C 177.622 0.2 1 38 4 4 LYS CA C 58.029 0.2 1 39 4 4 LYS CB C 33.159 0.2 1 40 4 4 LYS CG C 24.987 0.2 1 41 4 4 LYS CD C 30.365 0.2 1 42 4 4 LYS CE C 42.119 0.2 1 43 4 4 LYS N N 121.451 0.2 1 44 5 5 ALA H H 8.110 0.03 1 45 5 5 ALA HA H 4.202 0.03 1 46 5 5 ALA HB H 1.384 0.03 1 47 5 5 ALA C C 179.373 0.2 1 48 5 5 ALA CA C 54.079 0.2 1 49 5 5 ALA CB C 19.193 0.2 1 50 5 5 ALA N N 123.404 0.2 1 51 6 6 LEU H H 8.057 0.03 1 52 6 6 LEU HA H 4.170 0.03 1 53 6 6 LEU HB2 H 1.676 0.03 2 54 6 6 LEU HB3 H 1.582 0.03 2 55 6 6 LEU HG H 1.640 0.03 1 56 6 6 LEU HD1 H 0.831 0.03 2 57 6 6 LEU HD2 H 0.877 0.03 2 58 6 6 LEU C C 178.817 0.2 1 59 6 6 LEU CA C 57.079 0.2 1 60 6 6 LEU CB C 42.458 0.2 1 61 6 6 LEU CG C 27.639 0.2 1 62 6 6 LEU CD1 C 24.070 0.2 2 63 6 6 LEU CD2 C 25.280 0.2 2 64 6 6 LEU N N 120.575 0.2 1 65 7 7 GLU H H 8.269 0.03 1 66 7 7 GLU HA H 4.136 0.03 1 67 7 7 GLU HB2 H 1.620 0.03 2 68 7 7 GLU HB3 H 2.026 0.03 2 69 7 7 GLU HG2 H 2.323 0.03 2 70 7 7 GLU HG3 H 2.216 0.03 2 71 7 7 GLU C C 178.027 0.2 1 72 7 7 GLU CA C 58.558 0.2 1 73 7 7 GLU CB C 30.426 0.2 1 74 7 7 GLU CG C 36.899 0.2 1 75 7 7 GLU N N 120.328 0.2 1 76 8 8 GLU H H 8.178 0.03 1 77 8 8 GLU HA H 4.139 0.03 1 78 8 8 GLU HB2 H 2.062 0.03 2 79 8 8 GLU HB3 H 2.127 0.03 2 80 8 8 GLU HG2 H 2.404 0.03 2 81 8 8 GLU HG3 H 2.346 0.03 2 82 8 8 GLU C C 177.473 0.2 1 83 8 8 GLU CA C 57.577 0.2 1 84 8 8 GLU CB C 29.508 0.2 1 85 8 8 GLU CG C 34.240 0.2 1 86 8 8 GLU N N 120.168 0.2 1 87 9 9 GLN H H 8.299 0.03 1 88 9 9 GLN HA H 4.486 0.03 1 89 9 9 GLN HB2 H 2.066 0.03 2 90 9 9 GLN HB3 H 1.852 0.03 2 91 9 9 GLN HG2 H 2.507 0.03 2 92 9 9 GLN HG3 H 2.434 0.03 2 93 9 9 GLN HE21 H 7.128 0.03 1 94 9 9 GLN HE22 H 7.458 0.03 1 95 9 9 GLN C C 177.020 0.2 1 96 9 9 GLN CA C 57.086 0.2 1 97 9 9 GLN CB C 33.039 0.2 1 98 9 9 GLN CG C 33.551 0.2 1 99 9 9 GLN N N 120.210 0.2 1 100 9 9 GLN NE2 N 111.686 0.2 1 101 10 10 MET H H 8.313 0.03 1 102 10 10 MET HA H 4.654 0.03 1 103 10 10 MET HB2 H 2.742 0.03 2 104 10 10 MET HB3 H 2.834 0.03 2 105 10 10 MET HG2 H 2.834 0.03 2 106 10 10 MET HG3 H 2.738 0.03 2 107 10 10 MET C C 176.038 0.2 1 108 10 10 MET CA C 54.348 0.2 1 109 10 10 MET CB C 39.331 0.2 1 110 10 10 MET CG C 32.242 0.2 1 111 10 10 MET N N 118.679 0.2 1 112 11 11 ASN H H 8.451 0.03 1 113 11 11 ASN HA H 4.569 0.03 1 114 11 11 ASN HB2 H 2.788 0.03 2 115 11 11 ASN HB3 H 2.952 0.03 2 116 11 11 ASN HD21 H 7.656 0.03 1 117 11 11 ASN HD22 H 6.997 0.03 1 118 11 11 ASN C C 178.439 0.2 1 119 11 11 ASN CA C 56.903 0.2 1 120 11 11 ASN CB C 38.166 0.2 1 121 11 11 ASN N N 118.647 0.2 1 122 11 11 ASN ND2 N 113.273 0.2 1 123 12 12 SER H H 7.979 0.03 1 124 12 12 SER HA H 4.385 0.03 1 125 12 12 SER HB2 H 4.199 0.03 2 126 12 12 SER HB3 H 4.122 0.03 2 127 12 12 SER C C 177.450 0.2 1 128 12 12 SER CA C 62.078 0.2 1 129 12 12 SER CB C 63.483 0.2 1 130 12 12 SER N N 115.067 0.2 1 131 13 13 ILE H H 8.139 0.03 1 132 13 13 ILE HA H 3.757 0.03 1 133 13 13 ILE HB H 1.999 0.03 1 134 13 13 ILE HG12 H 1.518 0.03 2 135 13 13 ILE HG13 H 1.232 0.03 2 136 13 13 ILE HG2 H 0.707 0.03 1 137 13 13 ILE HD1 H 0.622 0.03 1 138 13 13 ILE C C 177.468 0.2 1 139 13 13 ILE CA C 64.421 0.2 1 140 13 13 ILE CB C 37.451 0.2 1 141 13 13 ILE CG1 C 29.656 0.2 1 142 13 13 ILE CG2 C 18.724 0.2 1 143 13 13 ILE CD1 C 12.352 0.2 1 144 13 13 ILE N N 122.751 0.2 1 145 14 14 ASN H H 8.490 0.03 1 146 14 14 ASN HA H 4.567 0.03 1 147 14 14 ASN HB2 H 2.792 0.03 2 148 14 14 ASN HB3 H 2.945 0.03 2 149 14 14 ASN HD21 H 7.424 0.03 1 150 14 14 ASN HD22 H 6.748 0.03 1 151 14 14 ASN C C 178.422 0.2 1 152 14 14 ASN CA C 56.410 0.2 1 153 14 14 ASN CB C 38.656 0.2 1 154 14 14 ASN N N 118.983 0.2 1 155 14 14 ASN ND2 N 109.763 0.2 1 156 15 15 SER H H 8.286 0.03 1 157 15 15 SER HA H 4.388 0.03 1 158 15 15 SER HB2 H 4.293 0.03 2 159 15 15 SER HB3 H 4.202 0.03 2 160 15 15 SER C C 177.440 0.2 1 161 15 15 SER CA C 61.963 0.2 1 162 15 15 SER CB C 63.437 0.2 1 163 15 15 SER N N 116.865 0.2 1 164 16 16 VAL H H 7.875 0.03 1 165 16 16 VAL HA H 3.751 0.03 1 166 16 16 VAL HB H 2.276 0.03 1 167 16 16 VAL HG1 H 0.791 0.03 2 168 16 16 VAL HG2 H 1.221 0.03 2 169 16 16 VAL C C 177.721 0.2 1 170 16 16 VAL CA C 67.121 0.2 1 171 16 16 VAL CB C 31.930 0.2 1 172 16 16 VAL CG1 C 21.724 0.2 2 173 16 16 VAL CG2 C 24.111 0.2 2 174 16 16 VAL N N 123.333 0.2 1 175 17 17 ASN H H 8.371 0.03 1 176 17 17 ASN HA H 4.450 0.03 1 177 17 17 ASN HB2 H 3.037 0.03 1 178 17 17 ASN HB3 H 2.798 0.03 1 179 17 17 ASN HD21 H 7.920 0.03 1 180 17 17 ASN HD22 H 7.465 0.03 1 181 17 17 ASN C C 179.477 0.2 1 182 17 17 ASN CA C 56.588 0.2 1 183 17 17 ASN CB C 38.142 0.2 1 184 17 17 ASN N N 119.232 0.2 1 185 17 17 ASN ND2 N 109.827 0.2 1 186 18 18 ASP H H 7.648 0.03 1 187 18 18 ASP HA H 4.546 0.03 1 188 18 18 ASP HB2 H 2.850 0.03 2 189 18 18 ASP HB3 H 2.785 0.03 2 190 18 18 ASP C C 178.691 0.2 1 191 18 18 ASP CA C 57.820 0.2 1 192 18 18 ASP CB C 41.455 0.2 1 193 18 18 ASP N N 118.399 0.2 1 194 19 19 LYS H H 7.809 0.03 1 195 19 19 LYS HA H 4.194 0.03 1 196 19 19 LYS HB2 H 2.089 0.03 2 197 19 19 LYS HB3 H 2.158 0.03 2 198 19 19 LYS HG2 H 1.846 0.03 2 199 19 19 LYS HG3 H 1.671 0.03 2 200 19 19 LYS HD2 H 1.832 0.03 2 201 19 19 LYS HD3 H 1.478 0.03 2 202 19 19 LYS HE2 H 3.083 0.03 2 203 19 19 LYS HE3 H 2.843 0.03 2 204 19 19 LYS C C 178.830 0.2 1 205 19 19 LYS CA C 59.011 0.2 1 206 19 19 LYS CB C 33.485 0.2 1 207 19 19 LYS CG C 26.232 0.2 1 208 19 19 LYS CD C 29.887 0.2 1 209 19 19 LYS CE C 42.926 0.2 1 210 19 19 LYS N N 119.334 0.2 1 211 20 20 LEU H H 7.848 0.03 1 212 20 20 LEU HA H 4.173 0.03 1 213 20 20 LEU HB2 H 1.677 0.03 2 214 20 20 LEU HB3 H 1.537 0.03 2 215 20 20 LEU HG H 0.886 0.03 1 216 20 20 LEU HD1 H 0.830 0.03 2 217 20 20 LEU HD2 H 0.882 0.03 2 218 20 20 LEU C C 176.987 0.2 1 219 20 20 LEU CA C 55.547 0.2 1 220 20 20 LEU CB C 42.609 0.2 1 221 20 20 LEU CG C 27.387 0.2 1 222 20 20 LEU CD1 C 23.875 0.2 2 223 20 20 LEU CD2 C 25.324 0.2 2 224 20 20 LEU N N 116.255 0.2 1 225 21 21 ASN H H 7.309 0.03 1 226 21 21 ASN HA H 4.465 0.03 1 227 21 21 ASN HB2 H 2.888 0.03 1 228 21 21 ASN HB3 H 3.190 0.03 1 229 21 21 ASN HD21 H 6.885 0.03 1 230 21 21 ASN HD22 H 7.707 0.03 1 231 21 21 ASN C C 175.816 0.2 1 232 21 21 ASN CA C 53.308 0.2 1 233 21 21 ASN CB C 38.015 0.2 1 234 21 21 ASN N N 117.434 0.2 1 235 21 21 ASN ND2 N 110.931 0.2 1 236 22 22 LYS H H 8.155 0.03 1 237 22 22 LYS HA H 4.487 0.03 1 238 22 22 LYS HB2 H 1.711 0.03 1 239 22 22 LYS HB3 H 1.901 0.03 1 240 22 22 LYS HG2 H 1.429 0.03 2 241 22 22 LYS HG3 H 1.386 0.03 2 242 22 22 LYS HD3 H 1.710 0.03 1 243 22 22 LYS HE2 H 2.840 0.03 2 244 22 22 LYS HE3 H 3.084 0.03 2 245 22 22 LYS C C 177.485 0.2 1 246 22 22 LYS CA C 56.692 0.2 1 247 22 22 LYS CB C 33.205 0.2 1 248 22 22 LYS CG C 26.033 0.2 1 249 22 22 LYS CD C 29.977 0.2 1 250 22 22 LYS CE C 42.831 0.2 1 251 22 22 LYS N N 122.942 0.2 1 252 23 23 GLY H H 8.553 0.03 1 253 23 23 GLY HA2 H 3.970 0.03 2 254 23 23 GLY HA3 H 4.116 0.03 2 255 23 23 GLY C C 174.452 0.2 1 256 23 23 GLY CA C 45.992 0.2 1 257 23 23 GLY N N 109.333 0.2 1 258 24 24 LYS H H 8.842 0.03 1 259 24 24 LYS HA H 4.256 0.03 1 260 24 24 LYS HB2 H 1.558 0.03 1 261 24 24 LYS HB3 H 1.730 0.03 1 262 24 24 LYS HG2 H 1.083 0.03 2 263 24 24 LYS HG3 H 1.200 0.03 2 264 24 24 LYS HD2 H 1.634 0.03 2 265 24 24 LYS HD3 H 1.312 0.03 2 266 24 24 LYS HE2 H 2.639 0.03 2 267 24 24 LYS HE3 H 2.535 0.03 2 268 24 24 LYS C C 177.414 0.2 1 269 24 24 LYS CA C 56.860 0.2 1 270 24 24 LYS CB C 32.229 0.2 1 271 24 24 LYS CG C 25.312 0.2 1 272 24 24 LYS CD C 29.197 0.2 1 273 24 24 LYS CE C 42.549 0.2 1 274 24 24 LYS N N 123.107 0.2 1 275 25 25 GLY H H 8.411 0.03 1 276 25 25 GLY HA2 H 3.360 0.03 2 277 25 25 GLY HA3 H 4.332 0.03 2 278 25 25 GLY C C 173.108 0.2 1 279 25 25 GLY CA C 46.681 0.2 1 280 25 25 GLY N N 112.092 0.2 1 281 26 26 LYS H H 8.207 0.03 1 282 26 26 LYS HA H 4.867 0.03 1 283 26 26 LYS HB2 H 1.722 0.03 1 284 26 26 LYS HB3 H 1.577 0.03 1 285 26 26 LYS HG2 H 1.195 0.03 2 286 26 26 LYS HG3 H 1.069 0.03 2 287 26 26 LYS HD3 H 1.479 0.03 1 288 26 26 LYS HE2 H 2.844 0.03 2 289 26 26 LYS HE3 H 2.955 0.03 2 290 26 26 LYS C C 173.929 0.2 1 291 26 26 LYS CA C 55.272 0.2 1 292 26 26 LYS CB C 34.676 0.2 1 293 26 26 LYS CG C 25.269 0.2 1 294 26 26 LYS CD C 29.599 0.2 1 295 26 26 LYS CE C 42.868 0.2 1 296 26 26 LYS N N 126.099 0.2 1 297 27 27 LEU H H 8.695 0.03 1 298 27 27 LEU HA H 4.614 0.03 1 299 27 27 LEU HB2 H 1.686 0.03 1 300 27 27 LEU HB3 H 0.892 0.03 1 301 27 27 LEU HG H 1.087 0.03 1 302 27 27 LEU HD1 H 0.572 0.03 1 303 27 27 LEU HD2 H 0.281 0.03 1 304 27 27 LEU C C 174.169 0.2 1 305 27 27 LEU CA C 53.695 0.2 1 306 27 27 LEU CB C 45.614 0.2 1 307 27 27 LEU CG C 27.88 0.2 1 308 27 27 LEU CD1 C 24.395 0.2 2 309 27 27 LEU CD2 C 27.361 0.2 2 310 27 27 LEU N N 129.391 0.2 1 311 28 28 SER H H 8.441 0.03 1 312 28 28 SER HA H 4.633 0.03 1 313 28 28 SER HB2 H 3.534 0.03 1 314 28 28 SER HB3 H 3.387 0.03 1 315 28 28 SER C C 173.836 0.2 1 316 28 28 SER CA C 57.110 0.2 1 317 28 28 SER CB C 64.659 0.2 1 318 28 28 SER N N 119.323 0.2 1 319 29 29 LEU H H 9.943 0.03 1 320 29 29 LEU HA H 5.254 0.03 1 321 29 29 LEU HB2 H 1.256 0.03 1 322 29 29 LEU HB3 H 1.766 0.03 1 323 29 29 LEU HG H 1.521 0.03 1 324 29 29 LEU HD1 H 0.717 0.03 2 325 29 29 LEU HD2 H 0.661 0.03 2 326 29 29 LEU C C 176.653 0.2 1 327 29 29 LEU CA C 53.725 0.2 1 328 29 29 LEU CB C 43.934 0.2 1 329 29 29 LEU CG C 27.849 0.2 1 330 29 29 LEU CD1 C 24.053 0.2 2 331 29 29 LEU CD2 C 26.076 0.2 2 332 29 29 LEU N N 128.805 0.2 1 333 30 30 SER H H 8.993 0.03 1 334 30 30 SER HA H 4.451 0.03 1 335 30 30 SER HB2 H 3.729 0.03 2 336 30 30 SER HB3 H 3.691 0.03 2 337 30 30 SER C C 171.964 0.2 1 338 30 30 SER CA C 57.857 0.2 1 339 30 30 SER CB C 65.943 0.2 1 340 30 30 SER N N 114.427 0.2 1 341 31 31 MET H H 8.472 0.03 1 342 31 31 MET HA H 5.378 0.03 1 343 31 31 MET HB2 H 1.792 0.03 1 344 31 31 MET HB3 H 2.041 0.03 1 345 31 31 MET HG2 H 2.464 0.03 2 346 31 31 MET HG3 H 2.193 0.03 2 347 31 31 MET HE H 1.777 0.03 1 348 31 31 MET C C 176.741 0.2 1 349 31 31 MET CA C 53.294 0.2 1 350 31 31 MET CB C 32.555 0.2 1 351 31 31 MET CG C 31.999 0.2 1 352 31 31 MET N N 117.475 0.2 1 353 32 32 ASN H H 9.111 0.03 1 354 32 32 ASN HA H 4.108 0.03 1 355 32 32 ASN HB2 H 2.523 0.03 1 356 32 32 ASN HB3 H 2.741 0.03 1 357 32 32 ASN HD21 H 7.464 0.03 1 358 32 32 ASN HD22 H 6.927 0.03 1 359 32 32 ASN C C 176.229 0.2 1 360 32 32 ASN CA C 52.496 0.2 1 361 32 32 ASN CB C 39.812 0.2 1 362 32 32 ASN N N 123.184 0.2 1 363 32 32 ASN ND2 N 112.259 0.2 1 364 33 33 GLY H H 9.016 0.03 1 365 33 33 GLY HA2 H 3.953 0.03 2 366 33 33 GLY HA3 H 3.588 0.03 2 367 33 33 GLY C C 174.264 0.2 1 368 33 33 GLY CA C 47.806 0.2 1 369 33 33 GLY N N 116.501 0.2 1 370 34 34 ASN H H 8.504 0.03 1 371 34 34 ASN HA H 4.573 0.03 1 372 34 34 ASN HB2 H 2.763 0.03 2 373 34 34 ASN HB3 H 2.959 0.03 2 374 34 34 ASN HD21 H 7.764 0.03 1 375 34 34 ASN HD22 H 7.090 0.03 1 376 34 34 ASN C C 173.201 0.2 1 377 34 34 ASN CA C 53.383 0.2 1 378 34 34 ASN CB C 38.667 0.2 1 379 34 34 ASN N N 123.226 0.2 1 380 34 34 ASN ND2 N 113.027 0.2 1 381 35 35 GLN H H 7.600 0.03 1 382 35 35 GLN HA H 4.702 0.03 1 383 35 35 GLN HB2 H 1.887 0.03 2 384 35 35 GLN HB3 H 2.168 0.03 2 385 35 35 GLN HG2 H 2.299 0.03 2 386 35 35 GLN HG3 H 2.160 0.03 2 387 35 35 GLN HE21 H 6.809 0.03 1 388 35 35 GLN HE22 H 7.650 0.03 1 389 35 35 GLN C C 174.795 0.2 1 390 35 35 GLN CA C 54.599 0.2 1 391 35 35 GLN CB C 32.090 0.2 1 392 35 35 GLN CG C 34.153 0.2 1 393 35 35 GLN N N 117.462 0.2 1 394 35 35 GLN NE2 N 111.556 0.2 1 395 36 36 LEU H H 8.444 0.03 1 396 36 36 LEU HA H 4.557 0.03 1 397 36 36 LEU HB2 H 1.101 0.03 1 398 36 36 LEU HB3 H 1.761 0.03 1 399 36 36 LEU HG H 0.783 0.03 1 400 36 36 LEU HD1 H 0.829 0.03 2 401 36 36 LEU HD2 H 0.889 0.03 2 402 36 36 LEU C C 174.917 0.2 1 403 36 36 LEU CA C 55.512 0.2 1 404 36 36 LEU CB C 43.857 0.2 1 405 36 36 LEU CG C 27.712 0.2 1 406 36 36 LEU CD1 C 25.550 0.2 2 407 36 36 LEU CD2 C 24.558 0.2 2 408 36 36 LEU N N 127.551 0.2 1 409 37 37 LYS H H 9.189 0.03 1 410 37 37 LYS HA H 4.752 0.03 1 411 37 37 LYS HB2 H 1.515 0.03 1 412 37 37 LYS HB3 H 1.684 0.03 1 413 37 37 LYS HG2 H 1.279 0.03 2 414 37 37 LYS HG3 H 1.219 0.03 2 415 37 37 LYS HD2 H 1.580 0.03 2 416 37 37 LYS HD3 H 1.525 0.03 2 417 37 37 LYS HE2 H 2.854 0.03 2 418 37 37 LYS HE3 H 2.778 0.03 2 419 37 37 LYS C C 174.532 0.2 1 420 37 37 LYS CA C 54.371 0.2 1 421 37 37 LYS CB C 35.875 0.2 1 422 37 37 LYS CG C 25.054 0.2 1 423 37 37 LYS CD C 28.899 0.2 1 424 37 37 LYS CE C 42.444 0.2 1 425 37 37 LYS N N 128.240 0.2 1 426 38 38 ALA H H 9.263 0.03 1 427 38 38 ALA HA H 5.344 0.03 1 428 38 38 ALA HB H 1.055 0.03 1 429 38 38 ALA C C 177.167 0.2 1 430 38 38 ALA CA C 50.614 0.2 1 431 38 38 ALA CB C 24.419 0.2 1 432 38 38 ALA N N 123.762 0.2 1 433 39 39 THR H H 8.820 0.03 1 434 39 39 THR HA H 4.492 0.03 1 435 39 39 THR HB H 4.041 0.03 1 436 39 39 THR HG2 H 0.906 0.03 1 437 39 39 THR C C 172.579 0.2 1 438 39 39 THR CA C 61.329 0.2 1 439 39 39 THR CB C 71.897 0.2 1 440 39 39 THR CG2 C 21.161 0.2 1 441 39 39 THR N N 115.719 0.2 1 442 40 40 SER H H 8.495 0.03 1 443 40 40 SER HA H 5.531 0.03 1 444 40 40 SER HB2 H 3.637 0.03 1 445 40 40 SER HB3 H 3.560 0.03 1 446 40 40 SER C C 174.126 0.2 1 447 40 40 SER CA C 57.061 0.2 1 448 40 40 SER CB C 67.930 0.2 1 449 40 40 SER N N 115.116 0.2 1 450 41 41 SER H H 8.557 0.03 1 451 41 41 SER HA H 4.587 0.03 1 452 41 41 SER HB2 H 3.805 0.03 2 453 41 41 SER HB3 H 3.731 0.03 2 454 41 41 SER C C 173.695 0.2 1 455 41 41 SER CA C 58.040 0.2 1 456 41 41 SER CB C 65.326 0.2 1 457 41 41 SER N N 113.479 0.2 1 458 42 42 ASN H H 8.938 0.03 1 459 42 42 ASN HA H 4.340 0.03 1 460 42 42 ASN HB2 H 3.181 0.03 2 461 42 42 ASN HB3 H 2.543 0.03 2 462 42 42 ASN HD21 H 6.849 0.03 1 463 42 42 ASN HD22 H 7.719 0.03 1 464 42 42 ASN C C 175.659 0.2 1 465 42 42 ASN CA C 54.459 0.2 1 466 42 42 ASN CB C 37.356 0.2 1 467 42 42 ASN N N 122.471 0.2 1 468 42 42 ASN ND2 N 112.172 0.2 1 469 43 43 ALA H H 7.843 0.03 1 470 43 43 ALA HA H 3.877 0.03 1 471 43 43 ALA HB H 1.223 0.03 1 472 43 43 ALA C C 178.458 0.2 1 473 43 43 ALA CA C 55.240 0.2 1 474 43 43 ALA CB C 20.111 0.2 1 475 43 43 ALA N N 114.746 0.2 1 476 44 44 GLY H H 8.654 0.03 1 477 44 44 GLY HA2 H 3.412 0.03 1 478 44 44 GLY HA3 H 4.052 0.03 1 479 44 44 GLY C C 173.141 0.2 1 480 44 44 GLY CA C 45.465 0.2 1 481 44 44 GLY N N 105.117 0.2 1 482 45 45 TYR H H 7.909 0.03 1 483 45 45 TYR HA H 4.766 0.03 1 484 45 45 TYR HB2 H 3.213 0.03 1 485 45 45 TYR HB3 H 2.775 0.03 1 486 45 45 TYR HD1 H 7.054 0.03 3 487 45 45 TYR HD2 H 7.054 0.03 3 488 45 45 TYR HE1 H 6.858 0.03 3 489 45 45 TYR HE2 H 6.858 0.03 3 490 45 45 TYR C C 176.547 0.2 1 491 45 45 TYR CA C 57.472 0.2 1 492 45 45 TYR CB C 42.364 0.2 1 493 45 45 TYR N N 118.352 0.2 1 494 46 46 GLY H H 8.685 0.03 1 495 46 46 GLY HA2 H 3.519 0.03 1 496 46 46 GLY HA3 H 4.955 0.03 1 497 46 46 GLY C C 175.127 0.2 1 498 46 46 GLY CA C 45.271 0.2 1 499 46 46 GLY N N 107.378 0.2 1 500 47 47 ILE H H 8.254 0.03 1 501 47 47 ILE HA H 3.929 0.03 1 502 47 47 ILE HB H 2.096 0.03 1 503 47 47 ILE HG12 H 1.642 0.03 2 504 47 47 ILE HG13 H 1.167 0.03 2 505 47 47 ILE HG2 H 1.064 0.03 1 506 47 47 ILE HD1 H 0.918 0.03 1 507 47 47 ILE C C 177.618 0.2 1 508 47 47 ILE CA C 64.933 0.2 1 509 47 47 ILE CB C 39.232 0.2 1 510 47 47 ILE CG1 C 29.553 0.2 1 511 47 47 ILE CG2 C 17.561 0.2 1 512 47 47 ILE CD1 C 15.703 0.2 1 513 47 47 ILE N N 121.329 0.2 1 514 48 48 SER H H 8.256 0.03 1 515 48 48 SER HA H 4.350 0.03 1 516 48 48 SER HB2 H 4.239 0.03 1 517 48 48 SER HB3 H 3.900 0.03 1 518 48 48 SER C C 172.575 0.2 1 519 48 48 SER CA C 58.326 0.2 1 520 48 48 SER CB C 65.836 0.2 1 521 48 48 SER N N 112.540 0.2 1 522 49 49 TYR H H 8.437 0.03 1 523 49 49 TYR HA H 4.567 0.03 1 524 49 49 TYR HB2 H 3.474 0.03 1 525 49 49 TYR HB3 H 2.787 0.03 1 526 49 49 TYR HD1 H 7.227 0.03 3 527 49 49 TYR HD2 H 7.227 0.03 3 528 49 49 TYR HE1 H 6.916 0.03 3 529 49 49 TYR HE2 H 6.916 0.03 3 530 49 49 TYR C C 176.186 0.2 1 531 49 49 TYR CA C 57.394 0.2 1 532 49 49 TYR CB C 38.159 0.2 1 533 49 49 TYR N N 115.158 0.2 1 534 50 50 GLU H H 9.050 0.03 1 535 50 50 GLU HA H 4.255 0.03 1 536 50 50 GLU HB2 H 1.818 0.03 2 537 50 50 GLU HB3 H 1.876 0.03 2 538 50 50 GLU HG2 H 2.271 0.03 2 539 50 50 GLU HG3 H 2.135 0.03 2 540 50 50 GLU C C 174.773 0.2 1 541 50 50 GLU CA C 56.553 0.2 1 542 50 50 GLU CB C 32.376 0.2 1 543 50 50 GLU CG C 37.467 0.2 1 544 50 50 GLU N N 122.327 0.2 1 545 51 51 ASP H H 8.423 0.03 1 546 51 51 ASP HA H 4.741 0.03 1 547 51 51 ASP HB2 H 2.397 0.03 1 548 51 51 ASP HB3 H 2.521 0.03 1 549 51 51 ASP C C 175.108 0.2 1 550 51 51 ASP CA C 53.295 0.2 1 551 51 51 ASP CB C 39.819 0.2 1 552 51 51 ASP N N 119.995 0.2 1 553 52 52 LYS H H 7.553 0.03 1 554 52 52 LYS HA H 4.382 0.03 1 555 52 52 LYS HB2 H 1.352 0.03 1 556 52 52 LYS HB3 H 1.506 0.03 1 557 52 52 LYS HG2 H 1.069 0.03 2 558 52 52 LYS HG3 H 1.154 0.03 2 559 52 52 LYS HD3 H 1.542 0.03 1 560 52 52 LYS HE2 H 2.956 0.03 2 561 52 52 LYS HE3 H 2.781 0.03 2 562 52 52 LYS C C 174.274 0.2 1 563 52 52 LYS CA C 55.395 0.2 1 564 52 52 LYS CB C 36.531 0.2 1 565 52 52 LYS CG C 25.569 0.2 1 566 52 52 LYS CD C 29.442 0.2 1 567 52 52 LYS CE C 42.602 0.2 1 568 52 52 LYS N N 125.617 0.2 1 569 53 53 ASN H H 8.844 0.03 1 570 53 53 ASN HA H 5.604 0.03 1 571 53 53 ASN HB2 H 2.018 0.03 1 572 53 53 ASN HB3 H 2.478 0.03 1 573 53 53 ASN HD21 H 7.611 0.03 1 574 53 53 ASN HD22 H 7.327 0.03 1 575 53 53 ASN C C 173.909 0.2 1 576 53 53 ASN CA C 53.186 0.2 1 577 53 53 ASN CB C 42.979 0.2 1 578 53 53 ASN N N 121.439 0.2 1 579 53 53 ASN ND2 N 116.932 0.2 1 580 54 54 TRP H H 9.218 0.03 1 581 54 54 TRP HA H 4.608 0.03 1 582 54 54 TRP HB2 H 2.167 0.03 1 583 54 54 TRP HB3 H 0.800 0.03 1 584 54 54 TRP HD1 H 6.628 0.03 1 585 54 54 TRP HE1 H 11.959 0.03 1 586 54 54 TRP HE3 H 7.379 0.03 1 587 54 54 TRP HZ2 H 7.119 0.03 1 588 54 54 TRP HZ3 H 7.022 0.03 1 589 54 54 TRP HH2 H 6.968 0.03 1 590 54 54 TRP CA C 56.300 0.2 1 591 54 54 TRP CB C 32.229 0.2 1 592 54 54 TRP N N 122.129 0.2 1 593 54 54 TRP NE1 N 133.300 0.2 1 594 55 55 GLY H H 9.540 0.03 1 595 55 55 GLY HA2 H 5.144 0.03 2 596 55 55 GLY HA3 H 3.182 0.03 2 597 55 55 GLY C C 171.750 0.2 1 598 55 55 GLY CA C 44.399 0.2 1 599 55 55 GLY N N 106.704 0.2 1 600 56 56 ILE H H 8.605 0.03 1 601 56 56 ILE HA H 4.199 0.03 1 602 56 56 ILE HB H 1.800 0.03 1 603 56 56 ILE HG12 H 1.902 0.03 2 604 56 56 ILE HG13 H 1.203 0.03 2 605 56 56 ILE HG2 H 0.764 0.03 1 606 56 56 ILE HD1 H 0.883 0.03 1 607 56 56 ILE C C 174.632 0.2 1 608 56 56 ILE CA C 61.667 0.2 1 609 56 56 ILE CB C 38.973 0.2 1 610 56 56 ILE CG1 C 27.386 0.2 1 611 56 56 ILE CG2 C 17.365 0.2 1 612 56 56 ILE CD1 C 14.518 0.2 1 613 56 56 ILE N N 120.077 0.2 1 614 57 57 PHE H H 9.825 0.03 1 615 57 57 PHE HA H 5.321 0.03 1 616 57 57 PHE HB2 H 3.092 0.03 1 617 57 57 PHE HB3 H 2.451 0.03 1 618 57 57 PHE HD1 H 7.047 0.03 3 619 57 57 PHE HD2 H 7.047 0.03 3 620 57 57 PHE HE1 H 7.213 0.03 3 621 57 57 PHE HE2 H 7.213 0.03 3 622 57 57 PHE HZ H 7.308 0.03 1 623 57 57 PHE C C 175.499 0.2 1 624 57 57 PHE CA C 56.136 0.2 1 625 57 57 PHE CB C 42.585 0.2 1 626 57 57 PHE N N 127.496 0.2 1 627 58 58 VAL H H 9.166 0.03 1 628 58 58 VAL HA H 4.639 0.03 1 629 58 58 VAL HB H 1.961 0.03 1 630 58 58 VAL HG1 H 0.891 0.03 2 631 58 58 VAL HG2 H 0.958 0.03 2 632 58 58 VAL C C 177.290 0.2 1 633 58 58 VAL CA C 61.689 0.2 1 634 58 58 VAL CB C 34.008 0.2 1 635 58 58 VAL CG1 C 22.746 0.2 2 636 58 58 VAL CG2 C 21.723 0.2 2 637 58 58 VAL N N 121.836 0.2 1 638 59 59 ASN H H 9.763 0.03 1 639 59 59 ASN HA H 4.470 0.03 1 640 59 59 ASN HB2 H 3.176 0.03 2 641 59 59 ASN HB3 H 2.958 0.03 2 642 59 59 ASN HD21 H 6.773 0.03 1 643 59 59 ASN HD22 H 7.004 0.03 1 644 59 59 ASN C C 175.786 0.2 1 645 59 59 ASN CA C 54.968 0.2 1 646 59 59 ASN CB C 37.828 0.2 1 647 59 59 ASN N N 129.423 0.2 1 648 59 59 ASN ND2 N 111.282 0.2 1 649 60 60 GLY H H 9.447 0.03 1 650 60 60 GLY HA2 H 4.277 0.03 1 651 60 60 GLY HA3 H 3.623 0.03 1 652 60 60 GLY C C 173.980 0.2 1 653 60 60 GLY CA C 45.847 0.2 1 654 60 60 GLY N N 103.540 0.2 1 655 61 61 GLU H H 7.929 0.03 1 656 61 61 GLU HA H 4.681 0.03 1 657 61 61 GLU HB2 H 1.961 0.03 1 658 61 61 GLU HB3 H 2.064 0.03 1 659 61 61 GLU HG2 H 2.092 0.03 2 660 61 61 GLU HG3 H 2.264 0.03 2 661 61 61 GLU C C 175.492 0.2 1 662 61 61 GLU CA C 55.106 0.2 1 663 61 61 GLU CB C 32.183 0.2 1 664 61 61 GLU CG C 36.195 0.2 1 665 61 61 GLU N N 121.307 0.2 1 666 62 62 LYS H H 8.982 0.03 1 667 62 62 LYS HA H 3.576 0.03 1 668 62 62 LYS HB2 H 1.173 0.03 1 669 62 62 LYS HB3 H 1.598 0.03 1 670 62 62 LYS HG2 H 0.760 0.03 2 671 62 62 LYS HG3 H 0.417 0.03 2 672 62 62 LYS HD2 H 1.440 0.03 2 673 62 62 LYS HD3 H 1.386 0.03 2 674 62 62 LYS HE2 H 2.800 0.03 2 675 62 62 LYS HE3 H 2.669 0.03 2 676 62 62 LYS C C 177.386 0.2 1 677 62 62 LYS CA C 57.854 0.2 1 678 62 62 LYS CB C 32.066 0.2 1 679 62 62 LYS CG C 24.668 0.2 1 680 62 62 LYS CD C 29.196 0.2 1 681 62 62 LYS CE C 41.470 0.2 1 682 62 62 LYS N N 127.480 0.2 1 683 63 63 VAL H H 9.001 0.03 1 684 63 63 VAL HA H 4.536 0.03 1 685 63 63 VAL HB H 2.262 0.03 1 686 63 63 VAL HG1 H 0.959 0.03 2 687 63 63 VAL HG2 H 0.829 0.03 2 688 63 63 VAL C C 175.438 0.2 1 689 63 63 VAL CA C 61.853 0.2 1 690 63 63 VAL CB C 34.040 0.2 1 691 63 63 VAL CG1 C 21.705 0.2 2 692 63 63 VAL CG2 C 19.890 0.2 2 693 63 63 VAL N N 122.152 0.2 1 694 64 64 TYR H H 7.354 0.03 1 695 64 64 TYR HA H 4.655 0.03 1 696 64 64 TYR HB2 H 3.371 0.03 2 697 64 64 TYR HB3 H 2.127 0.03 2 698 64 64 TYR HD1 H 7.035 0.03 3 699 64 64 TYR HD2 H 7.035 0.03 3 700 64 64 TYR HE1 H 6.788 0.03 3 701 64 64 TYR HE2 H 6.788 0.03 3 702 64 64 TYR C C 172.709 0.2 1 703 64 64 TYR CA C 59.181 0.2 1 704 64 64 TYR CB C 42.306 0.2 1 705 64 64 TYR N N 119.760 0.2 1 706 65 65 THR H H 6.810 0.03 1 707 65 65 THR HA H 5.200 0.03 1 708 65 65 THR HB H 3.664 0.03 1 709 65 65 THR HG2 H 0.934 0.03 1 710 65 65 THR C C 171.520 0.2 1 711 65 65 THR CA C 60.675 0.2 1 712 65 65 THR CB C 72.018 0.2 1 713 65 65 THR CG2 C 20.937 0.2 1 714 65 65 THR N N 120.992 0.2 1 715 66 66 PHE H H 8.832 0.03 1 716 66 66 PHE HA H 4.932 0.03 1 717 66 66 PHE HB2 H 2.915 0.03 1 718 66 66 PHE HB3 H 3.155 0.03 1 719 66 66 PHE HD1 H 6.943 0.03 3 720 66 66 PHE HD2 H 6.943 0.03 3 721 66 66 PHE HE1 H 6.690 0.03 3 722 66 66 PHE HE2 H 6.690 0.03 3 723 66 66 PHE HZ H 6.401 0.03 1 724 66 66 PHE C C 171.305 0.2 1 725 66 66 PHE CA C 55.569 0.2 1 726 66 66 PHE CB C 41.841 0.2 1 727 66 66 PHE N N 117.561 0.2 1 728 67 67 ASN H H 8.959 0.03 1 729 67 67 ASN HA H 5.669 0.03 1 730 67 67 ASN HB2 H 2.591 0.03 2 731 67 67 ASN HB3 H 2.688 0.03 2 732 67 67 ASN HD21 H 7.389 0.03 1 733 67 67 ASN HD22 H 7.354 0.03 1 734 67 67 ASN C C 176.958 0.2 1 735 67 67 ASN CA C 52.147 0.2 1 736 67 67 ASN CB C 44.292 0.2 1 737 67 67 ASN N N 121.549 0.2 1 738 67 67 ASN ND2 N 113.787 0.2 1 739 68 68 GLU H H 8.876 0.03 1 740 68 68 GLU HA H 4.113 0.03 1 741 68 68 GLU HB2 H 2.334 0.03 1 742 68 68 GLU HB3 H 2.400 0.03 1 743 68 68 GLU HG2 H 2.176 0.03 2 744 68 68 GLU HG3 H 2.218 0.03 2 745 68 68 GLU C C 176.532 0.2 1 746 68 68 GLU CA C 60.952 0.2 1 747 68 68 GLU CB C 29.971 0.2 1 748 68 68 GLU CG C 39.314 0.2 1 749 68 68 GLU N N 122.530 0.2 1 750 69 69 LYS H H 8.951 0.03 1 751 69 69 LYS HA H 4.572 0.03 1 752 69 69 LYS HB2 H 1.723 0.03 2 753 69 69 LYS HB3 H 1.783 0.03 2 754 69 69 LYS HG2 H 1.446 0.03 2 755 69 69 LYS HG3 H 1.386 0.03 2 756 69 69 LYS HD2 H 1.642 0.03 2 757 69 69 LYS HD3 H 1.383 0.03 2 758 69 69 LYS HE3 H 2.961 0.03 1 759 69 69 LYS C C 180.298 0.2 1 760 69 69 LYS CA C 58.252 0.2 1 761 69 69 LYS CB C 33.097 0.2 1 762 69 69 LYS CG C 25.295 0.2 1 763 69 69 LYS CD C 29.483 0.2 1 764 69 69 LYS CE C 42.596 0.2 1 765 69 69 LYS N N 114.798 0.2 1 766 70 70 SER H H 8.007 0.03 1 767 70 70 SER HA H 4.404 0.03 1 768 70 70 SER HB2 H 4.032 0.03 1 769 70 70 SER HB3 H 4.242 0.03 1 770 70 70 SER C C 172.142 0.2 1 771 70 70 SER CA C 59.843 0.2 1 772 70 70 SER CB C 63.599 0.2 1 773 70 70 SER N N 117.875 0.2 1 774 71 71 THR H H 8.469 0.03 1 775 71 71 THR HA H 3.725 0.03 1 776 71 71 THR HB H 4.455 0.03 1 777 71 71 THR HG2 H 1.178 0.03 1 778 71 71 THR C C 177.811 0.2 1 779 71 71 THR CA C 62.746 0.2 1 780 71 71 THR CB C 69.145 0.2 1 781 71 71 THR CG2 C 22.705 0.2 1 782 71 71 THR N N 111.045 0.2 1 783 72 72 VAL H H 8.420 0.03 1 784 72 72 VAL HA H 3.870 0.03 1 785 72 72 VAL HB H 1.979 0.03 1 786 72 72 VAL HG1 H 1.080 0.03 2 787 72 72 VAL HG2 H 0.930 0.03 2 788 72 72 VAL C C 178.822 0.2 1 789 72 72 VAL CA C 66.279 0.2 1 790 72 72 VAL CB C 32.127 0.2 1 791 72 72 VAL CG1 C 20.984 0.2 2 792 72 72 VAL CG2 C 23.950 0.2 2 793 72 72 VAL N N 116.243 0.2 1 794 73 73 GLY H H 8.665 0.03 1 795 73 73 GLY HA2 H 3.791 0.03 2 796 73 73 GLY HA3 H 3.635 0.03 2 797 73 73 GLY C C 175.871 0.2 1 798 73 73 GLY CA C 47.626 0.2 1 799 73 73 GLY N N 110.297 0.2 1 800 74 74 ASN H H 7.386 0.03 1 801 74 74 ASN HA H 4.447 0.03 1 802 74 74 ASN HB2 H 2.942 0.03 2 803 74 74 ASN HB3 H 2.789 0.03 2 804 74 74 ASN HD21 H 6.994 0.03 1 805 74 74 ASN HD22 H 7.813 0.03 1 806 74 74 ASN C C 177.255 0.2 1 807 74 74 ASN CA C 56.350 0.2 1 808 74 74 ASN CB C 38.283 0.2 1 809 74 74 ASN N N 120.524 0.2 1 810 74 74 ASN ND2 N 112.689 0.2 1 811 75 75 ILE H H 7.775 0.03 1 812 75 75 ILE HA H 3.717 0.03 1 813 75 75 ILE HB H 1.348 0.03 1 814 75 75 ILE HG12 H 1.704 0.03 2 815 75 75 ILE HG13 H 0.944 0.03 2 816 75 75 ILE HG2 H 0.190 0.03 1 817 75 75 ILE HD1 H 0.755 0.03 1 818 75 75 ILE C C 178.130 0.2 1 819 75 75 ILE CA C 65.542 0.2 1 820 75 75 ILE CB C 39.449 0.2 1 821 75 75 ILE CG1 C 28.043 0.2 1 822 75 75 ILE CG2 C 18.593 0.2 1 823 75 75 ILE CD1 C 14.843 0.2 1 824 75 75 ILE N N 119.836 0.2 1 825 76 76 SER H H 8.323 0.03 1 826 76 76 SER HA H 4.534 0.03 1 827 76 76 SER HB2 H 3.437 0.03 2 828 76 76 SER HB3 H 3.550 0.03 2 829 76 76 SER C C 176.029 0.2 1 830 76 76 SER CA C 61.830 0.2 1 831 76 76 SER CB C 63.108 0.2 1 832 76 76 SER N N 111.826 0.2 1 833 77 77 ASN H H 7.431 0.03 1 834 77 77 ASN HA H 4.360 0.03 1 835 77 77 ASN HB2 H 2.909 0.03 2 836 77 77 ASN HB3 H 2.810 0.03 2 837 77 77 ASN HD21 H 6.843 0.03 1 838 77 77 ASN HD22 H 7.834 0.03 1 839 77 77 ASN C C 177.935 0.2 1 840 77 77 ASN CA C 56.689 0.2 1 841 77 77 ASN CB C 38.792 0.2 1 842 77 77 ASN N N 118.732 0.2 1 843 77 77 ASN ND2 N 113.105 0.2 1 844 78 78 ASP H H 8.078 0.03 1 845 78 78 ASP HA H 4.108 0.03 1 846 78 78 ASP HB2 H 3.092 0.03 1 847 78 78 ASP HB3 H 2.212 0.03 1 848 78 78 ASP C C 178.784 0.2 1 849 78 78 ASP CA C 57.364 0.2 1 850 78 78 ASP CB C 39.580 0.2 1 851 78 78 ASP N N 120.172 0.2 1 852 79 79 ILE H H 7.972 0.03 1 853 79 79 ILE HA H 2.902 0.03 1 854 79 79 ILE HB H 1.376 0.03 1 855 79 79 ILE HG12 H 0.197 0.03 2 856 79 79 ILE HG13 H 1.499 0.03 2 857 79 79 ILE HG2 H 0.466 0.03 1 858 79 79 ILE HD1 H 0.337 0.03 1 859 79 79 ILE C C 179.182 0.2 1 860 79 79 ILE CA C 66.281 0.2 1 861 79 79 ILE CB C 38.611 0.2 1 862 79 79 ILE CG1 C 30.724 0.2 1 863 79 79 ILE CG2 C 16.568 0.2 1 864 79 79 ILE CD1 C 15.511 0.2 1 865 79 79 ILE N N 118.464 0.2 1 866 80 80 ASN H H 8.097 0.03 1 867 80 80 ASN HA H 4.606 0.03 1 868 80 80 ASN HB2 H 2.783 0.03 2 869 80 80 ASN HB3 H 3.035 0.03 2 870 80 80 ASN HD21 H 7.197 0.03 1 871 80 80 ASN HD22 H 7.807 0.03 1 872 80 80 ASN C C 178.606 0.2 1 873 80 80 ASN CA C 56.545 0.2 1 874 80 80 ASN CB C 38.139 0.2 1 875 80 80 ASN N N 117.987 0.2 1 876 80 80 ASN ND2 N 113.697 0.2 1 877 81 81 LYS H H 7.919 0.03 1 878 81 81 LYS HA H 4.097 0.03 1 879 81 81 LYS HB2 H 1.857 0.03 2 880 81 81 LYS HB3 H 1.801 0.03 2 881 81 81 LYS HG2 H 1.405 0.03 2 882 81 81 LYS HG3 H 1.481 0.03 2 883 81 81 LYS HD2 H 1.626 0.03 2 884 81 81 LYS HD3 H 1.663 0.03 2 885 81 81 LYS HE3 H 2.958 0.03 1 886 81 81 LYS C C 178.111 0.2 1 887 81 81 LYS CA C 58.752 0.2 1 888 81 81 LYS CB C 33.062 0.2 1 889 81 81 LYS CG C 25.372 0.2 1 890 81 81 LYS CD C 29.545 0.2 1 891 81 81 LYS CE C 42.693 0.2 1 892 81 81 LYS N N 120.083 0.2 1 893 82 82 LEU H H 7.291 0.03 1 894 82 82 LEU HA H 4.018 0.03 1 895 82 82 LEU HB2 H 1.332 0.03 1 896 82 82 LEU HB3 H 1.683 0.03 1 897 82 82 LEU HG H 0.603 0.03 1 898 82 82 LEU HD1 H 0.838 0.03 2 899 82 82 LEU HD2 H 0.829 0.03 2 900 82 82 LEU C C 177.347 0.2 1 901 82 82 LEU CA C 56.700 0.2 1 902 82 82 LEU CB C 43.788 0.2 1 903 82 82 LEU CG C 26.554 0.2 1 904 82 82 LEU CD1 C 25.351 0.2 2 905 82 82 LEU CD2 C 23.485 0.2 2 906 82 82 LEU N N 118.600 0.2 1 907 83 83 ASN H H 7.463 0.03 1 908 83 83 ASN HA H 4.334 0.03 1 909 83 83 ASN HB2 H 2.956 0.03 1 910 83 83 ASN HB3 H 2.536 0.03 1 911 83 83 ASN HD21 H 7.394 0.03 1 912 83 83 ASN HD22 H 6.621 0.03 1 913 83 83 ASN C C 174.183 0.2 1 914 83 83 ASN CA C 54.442 0.2 1 915 83 83 ASN CB C 37.504 0.2 1 916 83 83 ASN N N 116.665 0.2 1 917 83 83 ASN ND2 N 110.866 0.2 1 918 84 84 ILE H H 9.231 0.03 1 919 84 84 ILE HA H 3.668 0.03 1 920 84 84 ILE HB H 1.767 0.03 1 921 84 84 ILE HG12 H 1.590 0.03 2 922 84 84 ILE HG13 H 0.898 0.03 2 923 84 84 ILE HG2 H 0.718 0.03 1 924 84 84 ILE HD1 H 0.722 0.03 1 925 84 84 ILE C C 175.201 0.2 1 926 84 84 ILE CA C 63.467 0.2 1 927 84 84 ILE CB C 38.404 0.2 1 928 84 84 ILE CG1 C 28.676 0.2 1 929 84 84 ILE CG2 C 18.648 0.2 1 930 84 84 ILE CD1 C 14.777 0.2 1 931 84 84 ILE N N 121.684 0.2 1 932 85 85 LYS H H 8.086 0.03 1 933 85 85 LYS HA H 5.363 0.03 1 934 85 85 LYS HB2 H 1.523 0.03 2 935 85 85 LYS HB3 H 1.613 0.03 2 936 85 85 LYS HG2 H 1.218 0.03 2 937 85 85 LYS HG3 H 1.251 0.03 2 938 85 85 LYS HD3 H 1.554 0.03 1 939 85 85 LYS HE3 H 2.896 0.03 1 940 85 85 LYS C C 175.771 0.2 1 941 85 85 LYS CA C 54.820 0.2 1 942 85 85 LYS CB C 36.937 0.2 1 943 85 85 LYS CG C 24.285 0.2 1 944 85 85 LYS CD C 29.877 0.2 1 945 85 85 LYS CE C 42.507 0.2 1 946 85 85 LYS N N 125.905 0.2 1 947 86 86 GLY H H 8.320 0.03 1 948 86 86 GLY HA2 H 4.866 0.03 2 949 86 86 GLY HA3 H 3.799 0.03 2 950 86 86 GLY C C 171.838 0.2 1 951 86 86 GLY CA C 45.542 0.2 1 952 86 86 GLY N N 107.372 0.2 1 953 87 87 MET H H 8.178 0.03 1 954 87 87 MET HA H 4.482 0.03 1 955 87 87 MET HB2 H 1.712 0.03 2 956 87 87 MET HB3 H 1.791 0.03 2 957 87 87 MET HG2 H 2.369 0.03 2 958 87 87 MET HG3 H 2.266 0.03 2 959 87 87 MET HE H 1.762 0.03 1 960 87 87 MET C C 175.998 0.2 1 961 87 87 MET CA C 56.771 0.2 1 962 87 87 MET CB C 33.867 0.2 1 963 87 87 MET CG C 32.524 0.2 1 964 87 87 MET N N 116.886 0.2 1 965 88 88 TYR H H 7.942 0.03 1 966 88 88 TYR HA H 4.724 0.03 1 967 88 88 TYR HB2 H 3.065 0.03 2 968 88 88 TYR HB3 H 2.922 0.03 2 969 88 88 TYR HD1 H 7.142 0.03 3 970 88 88 TYR HD2 H 7.142 0.03 3 971 88 88 TYR HE1 H 6.766 0.03 3 972 88 88 TYR HE2 H 6.766 0.03 3 973 88 88 TYR C C 174.946 0.2 1 974 88 88 TYR CA C 57.606 0.2 1 975 88 88 TYR CB C 38.872 0.2 1 976 88 88 TYR N N 117.337 0.2 1 977 89 89 ILE H H 8.529 0.03 1 978 89 89 ILE HA H 4.491 0.03 1 979 89 89 ILE HB H 1.560 0.03 1 980 89 89 ILE HG12 H 0.786 0.03 2 981 89 89 ILE HG13 H 1.406 0.03 2 982 89 89 ILE HG2 H 0.719 0.03 1 983 89 89 ILE HD1 H 0.691 0.03 1 984 89 89 ILE C C 175.614 0.2 1 985 89 89 ILE CA C 61.020 0.2 1 986 89 89 ILE CB C 40.315 0.2 1 987 89 89 ILE CG1 C 28.403 0.2 1 988 89 89 ILE CG2 C 17.854 0.2 1 989 89 89 ILE CD1 C 14.972 0.2 1 990 89 89 ILE N N 126.377 0.2 1 991 90 90 GLU H H 9.173 0.03 1 992 90 90 GLU HA H 4.705 0.03 1 993 90 90 GLU HB2 H 1.932 0.03 2 994 90 90 GLU HB3 H 1.816 0.03 2 995 90 90 GLU HG2 H 1.997 0.03 2 996 90 90 GLU HG3 H 2.109 0.03 2 997 90 90 GLU C C 174.417 0.2 1 998 90 90 GLU CA C 55.271 0.2 1 999 90 90 GLU CB C 35.217 0.2 1 1000 90 90 GLU CG C 37.395 0.2 1 1001 90 90 GLU N N 126.803 0.2 1 1002 91 91 ILE H H 8.939 0.03 1 1003 91 91 ILE HA H 5.556 0.03 1 1004 91 91 ILE HB H 1.969 0.03 1 1005 91 91 ILE HG12 H 1.179 0.03 2 1006 91 91 ILE HG13 H 1.142 0.03 2 1007 91 91 ILE HG2 H 1.070 0.03 1 1008 91 91 ILE HD1 H 0.861 0.03 1 1009 91 91 ILE C C 174.977 0.2 1 1010 91 91 ILE CA C 61.558 0.2 1 1011 91 91 ILE CB C 40.038 0.2 1 1012 91 91 ILE CG1 C 29.981 0.2 1 1013 91 91 ILE CG2 C 19.631 0.2 1 1014 91 91 ILE CD1 C 16.790 0.2 1 1015 91 91 ILE N N 125.805 0.2 1 1016 92 92 LYS H H 9.131 0.03 1 1017 92 92 LYS HA H 4.980 0.03 1 1018 92 92 LYS HB2 H 1.658 0.03 2 1019 92 92 LYS HB3 H 1.779 0.03 2 1020 92 92 LYS HG2 H 1.080 0.03 2 1021 92 92 LYS HG3 H 1.182 0.03 2 1022 92 92 LYS HD2 H 1.179 0.03 2 1023 92 92 LYS HD3 H 1.241 0.03 2 1024 92 92 LYS HE2 H 2.170 0.03 2 1025 92 92 LYS HE3 H 1.927 0.03 2 1026 92 92 LYS C C 174.180 0.2 1 1027 92 92 LYS CA C 55.171 0.2 1 1028 92 92 LYS CB C 36.677 0.2 1 1029 92 92 LYS CG C 24.171 0.2 1 1030 92 92 LYS CD C 29.931 0.2 1 1031 92 92 LYS CE C 42.143 0.2 1 1032 92 92 LYS N N 121.673 0.2 1 1033 93 93 GLN H H 8.247 0.03 1 1034 93 93 GLN HA H 3.591 0.03 1 1035 93 93 GLN HB2 H 1.467 0.03 1 1036 93 93 GLN HB3 H 0.925 0.03 1 1037 93 93 GLN HG2 H 2.358 0.03 2 1038 93 93 GLN HG3 H 0.945 0.03 2 1039 93 93 GLN HE21 H 7.090 0.03 1 1040 93 93 GLN HE22 H 6.703 0.03 1 1041 93 93 GLN C C 175.965 0.2 1 1042 93 93 GLN CA C 57.153 0.2 1 1043 93 93 GLN CB C 29.226 0.2 1 1044 93 93 GLN CG C 34.033 0.2 1 1045 93 93 GLN N N 124.146 0.2 1 1046 93 93 GLN NE2 N 111.816 0.2 1 1047 94 94 ILE H H 7.779 0.03 1 1048 94 94 ILE HA H 4.192 0.03 1 1049 94 94 ILE HB H 1.930 0.03 1 1050 94 94 ILE HG12 H 1.070 0.03 2 1051 94 94 ILE HG13 H 0.570 0.03 2 1052 94 94 ILE HG2 H 0.891 0.03 1 1053 94 94 ILE HD1 H 0.651 0.03 1 1054 94 94 ILE C C 180.542 0.2 1 1055 94 94 ILE CA C 62.479 0.2 1 1056 94 94 ILE CB C 40.711 0.2 1 1057 94 94 ILE CG1 C 26.695 0.2 1 1058 94 94 ILE CG2 C 18.512 0.2 1 1059 94 94 ILE CD1 C 14.830 0.2 1 1060 94 94 ILE N N 125.207 0.2 1 stop_ save_