data_19462 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HlyII-C minor trans form ; _BMRB_accession_number 19462 _BMRB_flat_file_name bmr19462.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" 261 "13C chemical shifts" 193 "15N chemical shifts" 59 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' 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-Trans _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HlyIIC-trans minor' $HlyIIC-trans_(minor) 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-trans_(minor) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HlyIIC-trans_(minor) _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 19461 HlyIIC-cis_(major) 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-trans_(minor) '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-trans_(minor) '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 minor trans form of the domain with the wt sequence. NMR assignments are only given for those residues that have separate correlations for the cis and trans form in the 2D 1H-15N HSQC. For the remainder of the residues that are magnetically equivalent the chemical shifts are indistinguishable from those reported for the major cis form.' 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-trans_(minor) 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-trans_(minor) 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-trans_(minor) 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-trans_(minor) 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 310 . 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 ; Note that because these are assignments for a minor trans form we only see split peaks for about 50% of the residues in the sequence. For the remainder the cis and trans forms are magnetically equivalent so the assignments are the same as for the corresponding residues in the major cis form (entry 19461). We did not list the residues here that did not show splitting between the cis and trans forms. ; 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-trans minor' _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 4 4 LYS H H 8.235 0.03 1 2 4 4 LYS HA H 4.100 0.03 1 3 4 4 LYS HB3 H 2.274 0.03 1 4 4 4 LYS C C 175.850 0.2 1 5 4 4 LYS CA C 55.996 0.2 1 6 4 4 LYS CB C 33.576 0.2 1 7 4 4 LYS N N 121.076 0.2 1 8 5 5 ALA H H 8.387 0.03 1 9 5 5 ALA HA H 4.340 0.03 1 10 5 5 ALA HB H 1.449 0.03 1 11 5 5 ALA C C 177.883 0.2 1 12 5 5 ALA CA C 53.272 0.2 1 13 5 5 ALA CB C 19.817 0.2 1 14 5 5 ALA N N 125.485 0.2 1 15 9 9 GLN HE21 H 7.371 0.03 1 16 9 9 GLN HE22 H 7.006 0.03 1 17 9 9 GLN NE2 N 109.628 0.2 1 18 12 12 SER H H 7.952 0.03 1 19 12 12 SER HA H 4.729 0.03 1 20 12 12 SER HB2 H 4.186 0.03 2 21 12 12 SER HB3 H 4.458 0.03 2 22 12 12 SER C C 177.37 0.2 1 23 12 12 SER N N 114.524 0.2 1 24 13 13 ILE H H 8.097 0.03 1 25 13 13 ILE HA H 3.776 0.03 1 26 13 13 ILE HB H 2.087 0.03 1 27 13 13 ILE HG12 H 1.232 0.03 2 28 13 13 ILE HG13 H 1.543 0.03 2 29 13 13 ILE HG2 H 0.738 0.03 1 30 13 13 ILE HD1 H 0.679 0.03 1 31 13 13 ILE C C 177.228 0.2 1 32 13 13 ILE CA C 64.297 0.2 1 33 13 13 ILE CB C 37.608 0.2 1 34 13 13 ILE CG1 C 29.791 0.2 1 35 13 13 ILE CG2 C 18.841 0.2 1 36 13 13 ILE CD1 C 12.899 0.2 1 37 13 13 ILE N N 122.116 0.2 1 38 14 14 ASN H H 8.458 0.03 1 39 14 14 ASN HA H 4.657 0.03 1 40 14 14 ASN HB2 H 2.833 0.03 2 41 14 14 ASN HB3 H 2.968 0.03 2 42 14 14 ASN HD21 H 7.964 0.03 1 43 14 14 ASN HD22 H 7.453 0.03 1 44 14 14 ASN C C 178.293 0.2 1 45 14 14 ASN CA C 56.818 0.2 1 46 14 14 ASN CB C 38.159 0.2 1 47 14 14 ASN N N 118.513 0.2 1 48 14 14 ASN ND2 N 110.456 0.2 1 49 15 15 SER H H 8.324 0.03 1 50 15 15 SER HA H 4.141 0.03 1 51 15 15 SER HB2 H 4.188 0.03 2 52 15 15 SER HB3 H 4.144 0.03 2 53 15 15 SER C C 177.253 0.2 1 54 15 15 SER CA C 61.803 0.2 1 55 15 15 SER CB C 63.622 0.2 1 56 15 15 SER N N 116.588 0.2 1 57 16 16 VAL H H 7.897 0.03 1 58 16 16 VAL HA H 3.825 0.03 1 59 16 16 VAL HB H 2.273 0.03 1 60 16 16 VAL HG1 H 1.190 0.03 2 61 16 16 VAL HG2 H 0.893 0.03 2 62 16 16 VAL C C 177.512 0.2 1 63 16 16 VAL CA C 66.669 0.2 1 64 16 16 VAL CB C 31.774 0.2 1 65 16 16 VAL CG1 C 21.895 0.2 2 66 16 16 VAL CG2 C 24.158 0.2 2 67 16 16 VAL N N 123.025 0.2 1 68 17 17 ASN H H 8.262 0.03 1 69 17 17 ASN HA H 4.483 0.03 1 70 17 17 ASN HB2 H 2.784 0.03 2 71 17 17 ASN HB3 H 2.645 0.03 2 72 17 17 ASN C C 179.072 0.2 1 73 17 17 ASN CA C 56.574 0.2 1 74 17 17 ASN CB C 38.302 0.2 1 75 17 17 ASN N N 119.432 0.2 1 76 18 18 ASP H H 7.607 0.03 1 77 18 18 ASP HA H 4.642 0.03 1 78 18 18 ASP HB2 H 2.817 0.03 2 79 18 18 ASP HB3 H 2.881 0.03 2 80 18 18 ASP C C 178.453 0.2 1 81 18 18 ASP CA C 57.707 0.2 1 82 18 18 ASP CB C 41.560 0.2 1 83 18 18 ASP N N 118.117 0.2 1 84 21 21 ASN HD21 H 6.878 0.03 1 85 21 21 ASN HD22 H 7.607 0.03 1 86 21 21 ASN ND2 N 110.765 0.2 1 87 25 25 GLY H H 8.440 0.03 1 88 25 25 GLY HA2 H 3.448 0.03 2 89 25 25 GLY HA3 H 4.376 0.03 2 90 25 25 GLY C C 172.897 0.2 1 91 25 25 GLY CA C 46.663 0.2 1 92 25 25 GLY N N 111.810 0.2 1 93 27 27 LEU H H 8.657 0.03 1 94 27 27 LEU HA H 4.672 0.03 1 95 27 27 LEU HB2 H 1.723 0.03 1 96 27 27 LEU HB3 H 0.993 0.03 1 97 27 27 LEU HG H 1.136 0.03 1 98 27 27 LEU HD1 H 0.343 0.03 2 99 27 27 LEU HD2 H 0.601 0.03 2 100 27 27 LEU C C 174.122 0.2 1 101 27 27 LEU CA C 53.713 0.2 1 102 27 27 LEU CB C 45.537 0.2 1 103 27 27 LEU CG C 27.726 0.2 1 104 27 27 LEU CD1 C 27.220 0.2 2 105 27 27 LEU CD2 C 24.562 0.2 2 106 27 27 LEU N N 129.123 0.2 1 107 31 31 MET H H 8.403 0.03 1 108 31 31 MET HA H 5.369 0.03 1 109 31 31 MET HB2 H 1.860 0.03 1 110 31 31 MET HB3 H 2.223 0.03 1 111 31 31 MET C C 176.328 0.2 1 112 31 31 MET CA C 53.307 0.2 1 113 31 31 MET CB C 32.088 0.2 1 114 31 31 MET N N 117.489 0.2 1 115 32 32 ASN H H 9.126 0.03 1 116 32 32 ASN HA H 4.923 0.03 1 117 32 32 ASN HB2 H 2.550 0.03 1 118 32 32 ASN HB3 H 2.826 0.03 1 119 32 32 ASN C C 176.071 0.2 1 120 32 32 ASN CA C 52.529 0.2 1 121 32 32 ASN CB C 39.756 0.2 1 122 32 32 ASN N N 123.630 0.2 1 123 33 33 GLY H H 8.718 0.03 1 124 33 33 GLY HA2 H 3.622 0.03 2 125 33 33 GLY HA3 H 3.962 0.03 2 126 33 33 GLY C C 174.267 0.2 1 127 33 33 GLY CA C 47.682 0.2 1 128 33 33 GLY N N 116.238 0.2 1 129 34 34 ASN H H 8.660 0.03 1 130 34 34 ASN HA H 4.581 0.03 1 131 34 34 ASN HB2 H 2.796 0.03 2 132 34 34 ASN HB3 H 2.705 0.03 2 133 34 34 ASN HD21 H 6.912 0.03 1 134 34 34 ASN HD22 H 7.678 0.03 1 135 34 34 ASN C C 173.803 0.2 1 136 34 34 ASN CA C 53.308 0.2 1 137 34 34 ASN CB C 39.246 0.2 1 138 34 34 ASN N N 121.887 0.2 1 139 34 34 ASN ND2 N 112.840 0.2 1 140 35 35 GLN H H 7.709 0.03 1 141 35 35 GLN HA H 4.691 0.03 1 142 35 35 GLN HB2 H 2.115 0.03 2 143 35 35 GLN HB3 H 2.012 0.03 2 144 35 35 GLN HG2 H 2.288 0.03 2 145 35 35 GLN HG3 H 2.135 0.03 2 146 35 35 GLN HE21 H 7.591 0.03 1 147 35 35 GLN HE22 H 6.755 0.03 1 148 35 35 GLN C C 174.648 0.2 1 149 35 35 GLN CA C 55.115 0.2 1 150 35 35 GLN CB C 32.086 0.2 1 151 35 35 GLN CG C 36.318 0.2 1 152 35 35 GLN N N 118.748 0.2 1 153 35 35 GLN NE2 N 111.217 0.2 1 154 36 36 LEU H H 8.528 0.03 1 155 36 36 LEU HA H 4.763 0.03 1 156 36 36 LEU HB2 H 1.093 0.03 1 157 36 36 LEU HB3 H 1.875 0.03 1 158 36 36 LEU HG H 0.813 0.03 1 159 36 36 LEU HD1 H 0.917 0.03 2 160 36 36 LEU HD2 H 1.180 0.03 2 161 36 36 LEU C C 175.019 0.2 1 162 36 36 LEU CA C 55.956 0.2 1 163 36 36 LEU CB C 43.012 0.2 1 164 36 36 LEU CG C 27.518 0.2 1 165 36 36 LEU CD2 C 24.649 0.2 1 166 36 36 LEU N N 127.409 0.2 1 167 37 37 LYS H H 9.255 0.03 1 168 37 37 LYS HA H 4.837 0.03 1 169 37 37 LYS HB3 H 1.638 0.03 1 170 37 37 LYS HG3 H 1.324 0.03 1 171 37 37 LYS C C 174.299 0.2 1 172 37 37 LYS CA C 54.292 0.2 1 173 37 37 LYS CB C 35.941 0.2 1 174 37 37 LYS N N 129.121 0.2 1 175 38 38 ALA H H 9.452 0.03 1 176 38 38 ALA HA H 5.378 0.03 1 177 38 38 ALA HB H 1.133 0.03 1 178 38 38 ALA C C 176.940 0.2 1 179 38 38 ALA CA C 50.498 0.2 1 180 38 38 ALA CB C 24.040 0.2 1 181 38 38 ALA N N 125.005 0.2 1 182 53 53 ASN HD21 H 7.184 0.03 1 183 53 53 ASN HD22 H 8.062 0.03 1 184 53 53 ASN ND2 N 116.345 0.2 1 185 55 55 GLY H H 9.533 0.03 1 186 55 55 GLY HA2 H 3.228 0.03 2 187 55 55 GLY HA3 H 5.123 0.03 2 188 55 55 GLY C C 171.622 0.2 1 189 55 55 GLY CA C 44.756 0.2 1 190 55 55 GLY N N 106.553 0.2 1 191 56 56 ILE H H 8.696 0.03 1 192 56 56 ILE HA H 4.848 0.03 1 193 56 56 ILE HB H 1.862 0.03 1 194 56 56 ILE HG12 H 1.933 0.03 2 195 56 56 ILE HG13 H 1.216 0.03 2 196 56 56 ILE HG2 H 0.802 0.03 1 197 56 56 ILE HD1 H 0.905 0.03 1 198 56 56 ILE C C 174.428 0.2 1 199 56 56 ILE CA C 61.826 0.2 1 200 56 56 ILE CB C 38.752 0.2 1 201 56 56 ILE CG1 C 27.498 0.2 1 202 56 56 ILE CG2 C 17.766 0.2 1 203 56 56 ILE CD1 C 14.371 0.2 1 204 56 56 ILE N N 120.131 0.2 1 205 57 57 PHE H H 9.810 0.03 1 206 57 57 PHE HA H 5.398 0.03 1 207 57 57 PHE HB2 H 3.191 0.03 1 208 57 57 PHE HB3 H 2.545 0.03 1 209 57 57 PHE C C 175.512 0.2 1 210 57 57 PHE CA C 56.104 0.2 1 211 57 57 PHE CB C 42.539 0.2 1 212 57 57 PHE N N 127.683 0.2 1 213 58 58 VAL H H 9.240 0.03 1 214 58 58 VAL HA H 4.781 0.03 1 215 58 58 VAL HB H 2.063 0.03 1 216 58 58 VAL HG1 H 1.083 0.03 2 217 58 58 VAL HG2 H 0.926 0.03 2 218 58 58 VAL C C 177.500 0.2 1 219 58 58 VAL CA C 61.805 0.2 1 220 58 58 VAL CB C 34.206 0.2 1 221 58 58 VAL CG1 C 22.850 0.2 2 222 58 58 VAL CG2 C 21.775 0.2 2 223 58 58 VAL N N 121.948 0.2 1 224 59 59 ASN H H 9.576 0.03 1 225 59 59 ASN HA H 4.471 0.03 1 226 59 59 ASN HB2 H 3.285 0.03 2 227 59 59 ASN HB3 H 2.825 0.03 2 228 59 59 ASN C C 175.563 0.2 1 229 59 59 ASN CA C 54.927 0.2 1 230 59 59 ASN CB C 38.312 0.2 1 231 59 59 ASN N N 128.863 0.2 1 232 60 60 GLY H H 9.263 0.03 1 233 60 60 GLY HA2 H 3.950 0.03 1 234 60 60 GLY HA3 H 3.683 0.03 1 235 60 60 GLY C C 173.801 0.2 1 236 60 60 GLY CA C 45.833 0.2 1 237 60 60 GLY N N 103.209 0.2 1 238 61 61 GLU H H 8.041 0.03 1 239 61 61 GLU HA H 4.186 0.03 1 240 61 61 GLU HB2 H 2.017 0.03 1 241 61 61 GLU HB3 H 2.115 0.03 1 242 61 61 GLU C C 180.393 0.2 1 243 61 61 GLU CA C 54.812 0.2 1 244 61 61 GLU CB C 32.573 0.2 1 245 61 61 GLU CG C 36.335 0.2 1 246 61 61 GLU N N 121.669 0.2 1 247 62 62 LYS H H 8.930 0.03 1 248 62 62 LYS HA H 3.644 0.03 1 249 62 62 LYS HB3 H 1.724 0.03 1 250 62 62 LYS C C 176.844 0.2 1 251 62 62 LYS CA C 57.865 0.2 1 252 62 62 LYS CB C 31.805 0.2 1 253 62 62 LYS N N 127.591 0.2 1 254 63 63 VAL HA H 4.523 0.03 1 255 63 63 VAL HB H 2.244 0.03 1 256 63 63 VAL HG1 H 0.879 0.03 2 257 63 63 VAL HG2 H 1.003 0.03 2 258 63 63 VAL C C 175.272 0.2 1 259 63 63 VAL CA C 62.215 0.2 1 260 63 63 VAL CB C 33.862 0.2 1 261 63 63 VAL CG1 C 21.840 0.2 2 262 63 63 VAL CG2 C 20.293 0.2 2 263 64 64 TYR H H 7.405 0.03 1 264 64 64 TYR HA H 4.739 0.03 1 265 64 64 TYR HB2 H 2.181 0.03 2 266 64 64 TYR HB3 H 3.448 0.03 2 267 64 64 TYR C C 172.730 0.2 1 268 64 64 TYR CA C 59.038 0.2 1 269 64 64 TYR CB C 42.247 0.2 1 270 64 64 TYR N N 119.372 0.2 1 271 65 65 THR H H 6.845 0.03 1 272 65 65 THR HA H 5.282 0.03 1 273 65 65 THR HB H 3.738 0.03 1 274 65 65 THR HG2 H 0.989 0.03 1 275 65 65 THR C C 171.364 0.2 1 276 65 65 THR CA C 60.410 0.2 1 277 65 65 THR CB C 72.038 0.2 1 278 65 65 THR CG2 C 21.119 0.2 1 279 65 65 THR N N 120.516 0.2 1 280 68 68 GLU C C 176.403 0.2 1 281 69 69 LYS H H 9.015 0.03 1 282 69 69 LYS HA H 4.463 0.03 1 283 69 69 LYS C C 179.839 0.2 1 284 69 69 LYS CA C 57.864 0.2 1 285 69 69 LYS CB C 33.101 0.2 1 286 69 69 LYS N N 114.908 0.2 1 287 70 70 SER H H 8.082 0.03 1 288 70 70 SER HA H 4.450 0.03 1 289 70 70 SER HB2 H 4.099 0.03 1 290 70 70 SER HB3 H 4.276 0.03 1 291 70 70 SER CA C 59.809 0.2 1 292 70 70 SER CB C 63.643 0.2 1 293 70 70 SER N N 117.708 0.2 1 294 74 74 ASN HD21 H 7.557 0.03 1 295 74 74 ASN HD22 H 6.916 0.03 1 296 74 74 ASN ND2 N 112.464 0.2 1 297 75 75 ILE H H 7.782 0.03 1 298 75 75 ILE HA H 3.763 0.03 1 299 75 75 ILE HB H 1.409 0.03 1 300 75 75 ILE HG12 H 1.737 0.03 2 301 75 75 ILE HG13 H 0.986 0.03 2 302 75 75 ILE HG2 H 0.242 0.03 1 303 75 75 ILE HD1 H 0.795 0.03 1 304 75 75 ILE C C 177.889 0.2 1 305 75 75 ILE CA C 65.462 0.2 1 306 75 75 ILE CB C 39.482 0.2 1 307 75 75 ILE CG1 C 28.493 0.2 1 308 75 75 ILE CG2 C 18.837 0.2 1 309 75 75 ILE CD1 C 15.027 0.2 1 310 75 75 ILE N N 120.468 0.2 1 311 77 77 ASN H H 7.439 0.03 1 312 77 77 ASN HA H 4.410 0.03 1 313 77 77 ASN HB2 H 2.918 0.03 2 314 77 77 ASN HB3 H 2.844 0.03 2 315 77 77 ASN HD21 H 6.835 0.03 1 316 77 77 ASN HD22 H 7.793 0.03 1 317 77 77 ASN C C 177.630 0.2 1 318 77 77 ASN CA C 57.520 0.2 1 319 77 77 ASN CB C 38.992 0.2 1 320 77 77 ASN N N 119.090 0.2 1 321 77 77 ASN ND2 N 112.846 0.2 1 322 78 78 ASP H H 8.019 0.03 1 323 78 78 ASP HA H 4.189 0.03 1 324 78 78 ASP HB2 H 3.142 0.03 1 325 78 78 ASP HB3 H 2.233 0.03 1 326 78 78 ASP C C 178.745 0.2 1 327 78 78 ASP CA C 57.022 0.2 1 328 78 78 ASP CB C 39.662 0.2 1 329 78 78 ASP N N 119.940 0.2 1 330 79 79 ILE H H 8.010 0.03 1 331 79 79 ILE HA H 3.016 0.03 1 332 79 79 ILE HB H 1.403 0.03 1 333 79 79 ILE HG12 H 0.251 0.03 2 334 79 79 ILE HG13 H 1.534 0.03 2 335 79 79 ILE HG2 H 0.508 0.03 1 336 79 79 ILE HD1 H 0.375 0.03 1 337 79 79 ILE C C 178.994 0.2 1 338 79 79 ILE CA C 66.341 0.2 1 339 79 79 ILE CB C 38.440 0.2 1 340 79 79 ILE CG1 C 30.919 0.2 1 341 79 79 ILE CG2 C 17.176 0.2 1 342 79 79 ILE CD1 C 15.441 0.2 1 343 79 79 ILE N N 118.512 0.2 1 344 80 80 ASN H H 8.118 0.03 1 345 80 80 ASN HA H 4.641 0.03 1 346 80 80 ASN HB2 H 2.818 0.03 2 347 80 80 ASN HB3 H 3.054 0.03 2 348 80 80 ASN HD21 H 7.227 0.03 1 349 80 80 ASN HD22 H 7.788 0.03 1 350 80 80 ASN C C 178.201 0.2 1 351 80 80 ASN CA C 56.542 0.2 1 352 80 80 ASN CB C 38.225 0.2 1 353 80 80 ASN N N 118.156 0.2 1 354 80 80 ASN ND2 N 113.079 0.2 1 355 81 81 LYS H H 7.955 0.03 1 356 81 81 LYS HA H 4.190 0.03 1 357 81 81 LYS HB2 H 1.918 0.03 2 358 81 81 LYS HB3 H 1.851 0.03 2 359 81 81 LYS HG2 H 1.532 0.03 2 360 81 81 LYS HG3 H 1.459 0.03 2 361 81 81 LYS HD3 H 1.707 0.03 1 362 81 81 LYS C C 177.899 0.2 1 363 81 81 LYS CA C 58.549 0.2 1 364 81 81 LYS CB C 33.087 0.2 1 365 81 81 LYS CG C 25.359 0.2 1 366 81 81 LYS CD C 29.397 0.2 1 367 81 81 LYS CE C 41.978 0.2 1 368 81 81 LYS N N 120.023 0.2 1 369 82 82 LEU H H 7.358 0.03 1 370 82 82 LEU HA H 4.108 0.03 1 371 82 82 LEU HB2 H 1.361 0.03 1 372 82 82 LEU HB3 H 1.735 0.03 1 373 82 82 LEU HG H 0.622 0.03 1 374 82 82 LEU HD2 H 0.856 0.03 1 375 82 82 LEU C C 177.138 0.2 1 376 82 82 LEU CA C 56.650 0.2 1 377 82 82 LEU CB C 43.832 0.2 1 378 82 82 LEU CG C 26.699 0.2 1 379 82 82 LEU CD2 C 23.354 0.2 1 380 82 82 LEU N N 118.573 0.2 1 381 83 83 ASN H H 7.516 0.03 1 382 83 83 ASN HA H 4.387 0.03 1 383 83 83 ASN HB2 H 3.013 0.03 1 384 83 83 ASN HB3 H 2.640 0.03 1 385 83 83 ASN HD21 H 6.618 0.03 1 386 83 83 ASN HD22 H 7.367 0.03 1 387 83 83 ASN C C 174.080 0.2 1 388 83 83 ASN CA C 54.313 0.2 1 389 83 83 ASN CB C 37.642 0.2 1 390 83 83 ASN N N 116.466 0.2 1 391 83 83 ASN ND2 N 110.825 0.2 1 392 84 84 ILE H H 9.177 0.03 1 393 84 84 ILE HA H 3.654 0.03 1 394 84 84 ILE HB H 1.761 0.03 1 395 84 84 ILE HG12 H 0.985 0.03 2 396 84 84 ILE HG13 H 1.593 0.03 2 397 84 84 ILE HG2 H 0.725 0.03 1 398 84 84 ILE HD1 H 0.756 0.03 1 399 84 84 ILE C C 175.313 0.2 1 400 84 84 ILE CA C 63.199 0.2 1 401 84 84 ILE CB C 38.786 0.2 1 402 84 84 ILE CG1 C 28.798 0.2 1 403 84 84 ILE CG2 C 19.007 0.2 1 404 84 84 ILE CD1 C 14.971 0.2 1 405 84 84 ILE N N 121.076 0.2 1 406 85 85 LYS H H 8.217 0.03 1 407 85 85 LYS HA H 5.272 0.03 1 408 85 85 LYS HB2 H 1.741 0.03 2 409 85 85 LYS HB3 H 1.899 0.03 2 410 85 85 LYS HG2 H 1.463 0.03 2 411 85 85 LYS HG3 H 1.407 0.03 2 412 85 85 LYS C C 177.432 0.2 1 413 85 85 LYS CA C 54.803 0.2 1 414 85 85 LYS CB C 35.465 0.2 1 415 85 85 LYS CG C 25.150 0.2 1 416 85 85 LYS CD C 29.262 0.2 1 417 85 85 LYS CE C 42.414 0.2 1 418 85 85 LYS N N 126.519 0.2 1 419 86 86 GLY H H 8.226 0.03 1 420 86 86 GLY HA2 H 3.648 0.03 2 421 86 86 GLY HA3 H 4.306 0.03 2 422 86 86 GLY C C 172.802 0.2 1 423 86 86 GLY CA C 44.440 0.2 1 424 86 86 GLY N N 107.226 0.2 1 425 87 87 PRO HA H 4.667 0.03 1 426 87 87 PRO HB2 H 1.701 0.03 2 427 87 87 PRO HB3 H 1.826 0.03 2 428 87 87 PRO HG2 H 1.589 0.03 2 429 87 87 PRO HG3 H 0.816 0.03 2 430 87 87 PRO HD2 H 3.255 0.03 2 431 87 87 PRO HD3 H 3.412 0.03 2 432 87 87 PRO C C 175.104 0.2 1 433 87 87 PRO CA C 64.154 0.2 1 434 87 87 PRO CB C 34.036 0.2 1 435 87 87 PRO CG C 24.096 0.2 1 436 87 87 PRO CD C 50.026 0.2 1 437 88 88 TYR H H 8.480 0.03 1 438 88 88 TYR HA H 4.670 0.03 1 439 88 88 TYR HB2 H 3.345 0.03 2 440 88 88 TYR HB3 H 3.141 0.03 2 441 88 88 TYR C C 176.041 0.2 1 442 88 88 TYR CA C 57.984 0.2 1 443 88 88 TYR CB C 36.371 0.2 1 444 88 88 TYR N N 118.100 0.2 1 445 89 89 ILE H H 8.729 0.03 1 446 89 89 ILE HA H 5.097 0.03 1 447 89 89 ILE HB H 1.731 0.03 1 448 89 89 ILE HG13 H 0.813 0.03 1 449 89 89 ILE HG2 H 0.810 0.03 1 450 89 89 ILE HD1 H 0.861 0.03 1 451 89 89 ILE C C 176.726 0.2 1 452 89 89 ILE CA C 61.436 0.2 1 453 89 89 ILE CB C 40.047 0.2 1 454 89 89 ILE CG1 C 29.102 0.2 1 455 89 89 ILE CG2 C 18.639 0.2 1 456 89 89 ILE CD1 C 16.037 0.2 1 457 89 89 ILE N N 122.502 0.2 1 458 90 90 GLU H H 9.486 0.03 1 459 90 90 GLU HA H 4.739 0.03 1 460 90 90 GLU HB2 H 1.904 0.03 2 461 90 90 GLU HB3 H 2.078 0.03 2 462 90 90 GLU HG2 H 2.086 0.03 2 463 90 90 GLU HG3 H 2.211 0.03 2 464 90 90 GLU C C 174.469 0.2 1 465 90 90 GLU CA C 55.687 0.2 1 466 90 90 GLU CB C 34.974 0.2 1 467 90 90 GLU CG C 37.511 0.2 1 468 90 90 GLU N N 128.161 0.2 1 469 91 91 ILE H H 8.766 0.03 1 470 91 91 ILE HA H 5.563 0.03 1 471 91 91 ILE HB H 2.003 0.03 1 472 91 91 ILE HG12 H 1.633 0.03 2 473 91 91 ILE HG13 H 1.173 0.03 2 474 91 91 ILE HG2 H 1.106 0.03 1 475 91 91 ILE HD1 H 0.861 0.03 1 476 91 91 ILE C C 174.872 0.2 1 477 91 91 ILE CA C 61.350 0.2 1 478 91 91 ILE CB C 39.794 0.2 1 479 91 91 ILE CG1 C 29.587 0.2 1 480 91 91 ILE CG2 C 18.937 0.2 1 481 91 91 ILE CD1 C 16.118 0.2 1 482 91 91 ILE N N 125.678 0.2 1 483 92 92 LYS H H 9.163 0.03 1 484 92 92 LYS HA H 5.010 0.03 1 485 92 92 LYS HB2 H 1.803 0.03 2 486 92 92 LYS HB3 H 1.696 0.03 2 487 92 92 LYS HG2 H 1.144 0.03 2 488 92 92 LYS HG3 H 1.266 0.03 2 489 92 92 LYS HD2 H 1.298 0.03 2 490 92 92 LYS HD3 H 1.255 0.03 2 491 92 92 LYS HE2 H 2.262 0.03 2 492 92 92 LYS HE3 H 2.086 0.03 2 493 92 92 LYS C C 174.090 0.2 1 494 92 92 LYS CA C 55.188 0.2 1 495 92 92 LYS CB C 36.574 0.2 1 496 92 92 LYS CG C 24.105 0.2 1 497 92 92 LYS CD C 29.593 0.2 1 498 92 92 LYS CE C 42.098 0.2 1 499 92 92 LYS N N 122.015 0.2 1 500 93 93 GLN H H 8.213 0.03 1 501 93 93 GLN HA H 3.697 0.03 1 502 93 93 GLN HB2 H 1.546 0.03 1 503 93 93 GLN HB3 H 1.049 0.03 1 504 93 93 GLN HG2 H 1.003 0.03 2 505 93 93 GLN HG3 H 1.044 0.03 2 506 93 93 GLN HE21 H 7.242 0.03 1 507 93 93 GLN HE22 H 7.479 0.03 1 508 93 93 GLN C C 175.678 0.2 1 509 93 93 GLN CA C 57.062 0.2 1 510 93 93 GLN CB C 29.041 0.2 1 511 93 93 GLN CG C 34.062 0.2 1 512 93 93 GLN N N 123.794 0.2 1 513 93 93 GLN NE2 N 111.035 0.2 1 stop_ save_