data_6069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for Precarnobacteriocin B2 ; _BMRB_accession_number 6069 _BMRB_flat_file_name bmr6069.str _Entry_type original _Submission_date 2004-01-08 _Accession_date 2004-01-09 _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 Sprules Tara . . 2 Kawulka Karen E. . 3 Gibbs Alan C. . 4 Wishart David S. . 5 Vederas John C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 318 "13C chemical shifts" 173 "15N chemical shifts" 74 "coupling constants" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-30 original author . stop_ _Original_release_date 2004-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Solution Structure of the Precursor for Carnobacteriocin B2, an Antimicrobial Peptide from Carnobacterium piscicola. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15096213 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sprules Tara . . 2 Kawulka Karen E. . 3 Gibbs Alan C. . 4 Wishart David S. . 5 Vederas John C. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 271 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1748 _Page_last 1756 _Year 2004 _Details . loop_ _Keyword antibacterials bacteriocin 'NMR structure' 'precarnobacteriocin B2' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J. & Bax, A. J. Biomol. NMR. 6, 277-93 ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Johnson, B. A. & Blevins, R. A. J. Biomol. NMR. 4, 603-614 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_preCbnB2 _Saveframe_category molecular_system _Mol_system_name 'Precarnobacteriocin B2' _Abbreviation_common preCbnB2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label preCbnB2 $preCbnB2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function antibacterial stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_preCbnB2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'precarnobacteriocin B2' _Abbreviation_common preCbnB2 _Molecular_mass 6739 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MNSVKELNVKEMKQLHGGVN YGNGVSCSKTKCSVNWGQAF QERYTAGINSFVSGVASGAG SIGR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -18 MET 2 -17 ASN 3 -16 SER 4 -15 VAL 5 -14 LYS 6 -13 GLU 7 -12 LEU 8 -11 ASN 9 -10 VAL 10 -9 LYS 11 -8 GLU 12 -7 MET 13 -6 LYS 14 -5 GLN 15 -4 LEU 16 -3 HIS 17 -2 GLY 18 -1 GLY 19 1 VAL 20 2 ASN 21 3 TYR 22 4 GLY 23 5 ASN 24 6 GLY 25 7 VAL 26 8 SER 27 9 CYS 28 10 SER 29 11 LYS 30 12 THR 31 13 LYS 32 14 CYS 33 15 SER 34 16 VAL 35 17 ASN 36 18 TRP 37 19 GLY 38 20 GLN 39 21 ALA 40 22 PHE 41 23 GLN 42 24 GLU 43 25 ARG 44 26 TYR 45 27 THR 46 28 ALA 47 29 GLY 48 30 ILE 49 31 ASN 50 32 SER 51 33 PHE 52 34 VAL 53 35 SER 54 36 GLY 55 37 VAL 56 38 ALA 57 39 SER 58 40 GLY 59 41 ALA 60 42 GLY 61 43 SER 62 44 ILE 63 45 GLY 64 46 ARG stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P38580 'Bacteriocin carnobacteriocin B2 precursor (Carnocin CP52)' 100.00 66 100.00 100.00 6.42e-29 GenBank AAB81310 'carnobacteriocin B2 [Carnobacterium piscicola]' 100.00 66 100.00 100.00 6.42e-29 GenBank AAB18989 'putative carnocin CP52 [Carnobacterium piscicola]' 100.00 66 100.00 100.00 6.42e-29 GenBank AAA72431 'carnobacteriocin B2' 100.00 66 100.00 100.00 6.42e-29 PDB 1RY3 'Nmr Solution Structure Of The Precursor For Carnobacteriocin B2, An Antimicrobial Peptide From Carnobacterium Piscicola' 98.44 64 100.00 100.00 4.30e-28 PDB 1CW5 'Solution Structure Of Carnobacteriocin B2' 70.31 48 100.00 100.00 2.14e-17 BMRB 4506 'type IIA bacteriocin carnobacteriocin B2' 71.88 48 100.00 100.00 7.43e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $preCbnB2 'Carnobacterium piscicola' 2751 Eubacteria . Carnobacterium piscicola CBNB2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $preCbnB2 'recombinant technology' 'E. coli' Esherichia coli BL21(DE3) plasmid pMAL-c 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 $preCbnB2 1.0 mM [U-15N] DSS 0.025 mM . trifluoroethanol-d3 30 % '[U-99.9% D]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $preCbnB2 1.0 mM '[U-13C; U-15N]' DSS 0.025 mM . trifluoroethanol-d3 30 % '[U-99.9% D]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task 'Data processing' stop_ _Details . _Citation_label $ref_1 save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 loop_ _Task 'Data analysis' stop_ _Details . _Citation_label $ref_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details 'sample was acidified by addition of 0.1% TFA- approxiate pH value' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.0 0.5 n/a temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_preCbnB2_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name preCbnB2 _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 MET CA C 55.144 0.05 1 2 . 1 MET HA H 4.197 0.02 1 3 . 1 MET CB C 32.486 0.05 1 4 . 1 MET HB2 H 2.231 0.02 2 5 . 1 MET CG C 30.932 0.05 1 6 . 1 MET HG2 H 2.671 0.02 2 7 . 1 MET CE C 16.173 0.05 1 8 . 1 MET HE H 2.142 0.02 1 9 . 2 ASN N N 122.047 0.05 1 10 . 2 ASN H H 8.605 0.02 1 11 . 2 ASN CA C 53.251 0.05 1 12 . 2 ASN HA H 4.895 0.02 1 13 . 2 ASN CB C 39.033 0.05 1 14 . 2 ASN HB3 H 2.882 0.02 2 15 . 2 ASN HB2 H 2.910 0.02 2 16 . 2 ASN ND2 N 111.035 0.05 1 17 . 2 ASN HD21 H 7.445 0.02 2 18 . 2 ASN HD22 H 6.594 0.02 2 19 . 3 SER N N 116.825 0.05 1 20 . 3 SER H H 8.247 0.02 1 21 . 3 SER CA C 58.655 0.05 1 22 . 3 SER HA H 4.534 0.02 1 23 . 3 SER CB C 63.918 0.05 1 24 . 3 SER HB3 H 3.932 0.02 2 25 . 3 SER HB2 H 3.991 0.02 2 26 . 4 VAL N N 122.304 0.05 1 27 . 4 VAL H H 7.992 0.02 1 28 . 4 VAL CA C 64.824 0.05 1 29 . 4 VAL HA H 3.963 0.02 1 30 . 4 VAL CB C 31.865 0.05 1 31 . 4 VAL HB H 2.199 0.02 1 32 . 4 VAL CG2 C 20.523 0.05 2 33 . 4 VAL HG2 H 1.022 0.02 4 34 . 4 VAL CG1 C 20.834 0.05 2 35 . 4 VAL HG1 H 1.074 0.02 4 36 . 5 LYS N N 121.470 0.05 1 37 . 5 LYS H H 7.917 0.02 1 38 . 5 LYS CA C 58.457 0.05 1 39 . 5 LYS HA H 4.156 0.02 1 40 . 5 LYS CB C 32.331 0.05 1 41 . 5 LYS HB3 H 1.868 0.02 2 42 . 5 LYS HB2 H 1.896 0.02 2 43 . 5 LYS CG C 24.997 0.05 1 44 . 5 LYS HG3 H 1.489 0.02 2 45 . 5 LYS HG2 H 1.538 0.02 2 46 . 5 LYS CD C 28.892 0.05 1 47 . 5 LYS HD2 H 1.758 0.02 2 48 . 5 LYS CE C 41.969 0.05 1 49 . 5 LYS HE2 H 2.993 0.02 2 50 . 6 GLU N N 117.732 0.05 1 51 . 6 GLU H H 7.895 0.02 1 52 . 6 GLU CA C 58.352 0.05 1 53 . 6 GLU HA H 4.132 0.02 1 54 . 6 GLU CB C 28.039 0.05 1 55 . 6 GLU HB2 H 2.198 0.02 2 56 . 6 GLU CG C 33.481 0.05 1 57 . 6 GLU HG2 H 2.503 0.02 2 58 . 7 LEU N N 120.608 0.05 1 59 . 7 LEU H H 7.893 0.02 1 60 . 7 LEU CA C 57.344 0.05 1 61 . 7 LEU HA H 4.221 0.02 1 62 . 7 LEU CB C 41.819 0.05 1 63 . 7 LEU HB3 H 1.766 0.02 2 64 . 7 LEU HB2 H 1.794 0.02 2 65 . 7 LEU CG C 26.977 0.05 1 66 . 7 LEU HG H 1.764 0.02 1 67 . 7 LEU CD1 C 23.786 0.05 2 68 . 7 LEU HD1 H 0.983 0.02 4 69 . 7 LEU CD2 C 23.475 0.05 2 70 . 7 LEU HD2 H 0.938 0.02 4 71 . 8 ASN N N 118.055 0.05 1 72 . 8 ASN H H 8.013 0.02 1 73 . 8 ASN CA C 55.633 0.05 1 74 . 8 ASN HA H 4.589 0.02 1 75 . 8 ASN CB C 38.747 0.05 1 76 . 8 ASN HB3 H 2.883 0.02 2 77 . 8 ASN HB2 H 2.985 0.02 2 78 . 8 ASN ND2 N 109.348 0.05 1 79 . 8 ASN HD21 H 7.106 0.02 2 80 . 8 ASN HD22 H 6.517 0.02 2 81 . 9 VAL N N 120.613 0.05 1 82 . 9 VAL H H 8.081 0.02 1 83 . 9 VAL CA C 66.510 0.05 1 84 . 9 VAL HA H 3.761 0.02 1 85 . 9 VAL CB C 31.683 0.05 1 86 . 9 VAL HB H 2.226 0.02 1 87 . 9 VAL CG2 C 20.764 0.05 2 88 . 9 VAL HG2 H 1.013 0.02 4 89 . 9 VAL CG1 C 21.766 0.05 2 90 . 9 VAL HG1 H 1.119 0.02 4 91 . 10 LYS N N 120.354 0.05 1 92 . 10 LYS H H 8.065 0.02 1 93 . 10 LYS CA C 59.985 0.05 1 94 . 10 LYS HA H 4.002 0.02 1 95 . 10 LYS CB C 32.415 0.05 1 96 . 10 LYS HB2 H 2.008 0.02 2 97 . 10 LYS CG C 25.356 0.05 1 98 . 10 LYS HG3 H 1.477 0.02 2 99 . 10 LYS HG2 H 1.674 0.02 2 100 . 10 LYS CD C 28.934 0.05 1 101 . 10 LYS HD2 H 1.735 0.02 2 102 . 10 LYS CE C 42.200 0.05 1 103 . 10 LYS HE2 H 3.004 0.02 2 104 . 11 GLU N N 118.372 0.05 1 105 . 11 GLU H H 8.271 0.02 1 106 . 11 GLU CA C 58.742 0.05 1 107 . 11 GLU HA H 4.144 0.02 1 108 . 11 GLU CB C 28.447 0.05 1 109 . 11 GLU HB3 H 2.213 0.02 2 110 . 11 GLU HB2 H 2.296 0.02 2 111 . 11 GLU CG C 32.797 0.05 1 112 . 11 GLU HG3 H 2.521 0.02 2 113 . 11 GLU HG2 H 2.629 0.02 2 114 . 12 MET N N 118.941 0.05 1 115 . 12 MET H H 8.286 0.02 1 116 . 12 MET CA C 58.432 0.05 1 117 . 12 MET HA H 4.294 0.02 1 118 . 12 MET CB C 32.331 0.05 1 119 . 12 MET HB3 H 2.179 0.02 2 120 . 12 MET HB2 H 2.370 0.02 2 121 . 12 MET CG C 32.331 0.05 1 122 . 12 MET HG3 H 2.755 0.02 2 123 . 12 MET HG2 H 2.657 0.02 2 124 . 12 MET CE C 16.484 0.05 1 125 . 12 MET HE H 2.082 0.02 1 126 . 13 LYS N N 120.334 0.05 1 127 . 13 LYS H H 8.443 0.02 1 128 . 13 LYS CA C 59.053 0.05 1 129 . 13 LYS HA H 4.120 0.02 1 130 . 13 LYS CB C 32.175 0.05 1 131 . 13 LYS HB3 H 1.959 0.02 2 132 . 13 LYS HB2 H 2.035 0.02 2 133 . 13 LYS CG C 25.178 0.05 1 134 . 13 LYS HG3 H 1.482 0.02 2 135 . 13 LYS HG2 H 1.692 0.02 2 136 . 13 LYS CD C 28.904 0.05 1 137 . 13 LYS HD2 H 1.721 0.02 2 138 . 13 LYS CE C 41.999 0.05 1 139 . 13 LYS HE2 H 2.970 0.02 2 140 . 14 GLN N N 119.531 0.05 1 141 . 14 GLN H H 8.169 0.02 1 142 . 14 GLN CA C 58.196 0.05 1 143 . 14 GLN HA H 4.165 0.02 1 144 . 14 GLN CB C 28.472 0.05 1 145 . 14 GLN HB3 H 2.223 0.02 2 146 . 14 GLN HB2 H 2.265 0.02 2 147 . 14 GLN CG C 33.903 0.05 1 148 . 14 GLN HG3 H 2.432 0.02 2 149 . 14 GLN HG2 H 2.530 0.02 2 150 . 14 GLN NE2 N 109.399 0.05 1 151 . 14 GLN HE21 H 7.266 0.02 2 152 . 14 GLN HE22 H 6.528 0.02 2 153 . 15 LEU N N 119.689 0.05 1 154 . 15 LEU H H 8.196 0.02 1 155 . 15 LEU CA C 56.567 0.05 1 156 . 15 LEU HA H 4.257 0.02 1 157 . 15 LEU CB C 42.121 0.05 1 158 . 15 LEU HB3 H 1.534 0.02 2 159 . 15 LEU HB2 H 1.820 0.02 2 160 . 15 LEU CG C 26.985 0.05 1 161 . 15 LEU HG H 1.778 0.02 1 162 . 15 LEU CD1 C 24.252 0.05 2 163 . 15 LEU HD1 H 0.944 0.02 4 164 . 15 LEU CD2 C 22.543 0.05 2 165 . 15 LEU HD2 H 0.890 0.02 4 166 . 16 HIS N N 115.539 0.05 1 167 . 16 HIS H H 8.008 0.02 1 168 . 16 HIS CA C 56.079 0.05 1 169 . 16 HIS HA H 4.670 0.02 1 170 . 16 HIS CB C 28.291 0.05 1 171 . 16 HIS HB3 H 3.262 0.02 2 172 . 16 HIS HB2 H 3.488 0.02 2 173 . 16 HIS HD2 H 7.370 0.02 3 174 . 16 HIS HE1 H 8.530 0.02 3 175 . 17 GLY N N 107.879 0.05 1 176 . 17 GLY H H 8.098 0.02 1 177 . 17 GLY CA C 45.532 0.05 1 178 . 17 GLY HA2 H 4.051 0.02 2 179 . 18 GLY N N 108.411 0.05 1 180 . 18 GLY H H 8.109 0.02 1 181 . 18 GLY CA C 45.485 0.05 1 182 . 18 GLY HA2 H 4.028 0.02 2 183 . 19 VAL N N 119.005 0.05 1 184 . 19 VAL H H 7.793 0.02 1 185 . 19 VAL CA C 62.626 0.05 1 186 . 19 VAL HA H 4.110 0.02 1 187 . 19 VAL CB C 32.621 0.05 1 188 . 19 VAL HB H 2.069 0.02 1 189 . 19 VAL CG2 C 20.460 0.05 2 190 . 19 VAL HG2 H 0.887 0.02 4 191 . 19 VAL CG1 C 20.326 0.05 2 192 . 19 VAL HG1 H 0.949 0.02 4 193 . 20 ASN N N 121.111 0.05 1 194 . 20 ASN H H 8.124 0.02 1 195 . 20 ASN CA C 53.250 0.05 1 196 . 20 ASN HA H 4.762 0.02 1 197 . 20 ASN CB C 38.940 0.05 1 198 . 20 ASN HB3 H 2.732 0.02 2 199 . 20 ASN HB2 H 2.863 0.02 2 200 . 20 ASN ND2 N 111.067 0.05 1 201 . 20 ASN HD21 H 7.344 0.02 2 202 . 20 ASN HD22 H 6.600 0.02 2 203 . 21 TYR N N 121.254 0.05 1 204 . 21 TYR H H 7.961 0.02 1 205 . 21 TYR CA C 58.572 0.05 1 206 . 21 TYR HA H 4.533 0.02 1 207 . 21 TYR CB C 38.545 0.05 1 208 . 21 TYR HB3 H 3.011 0.02 2 209 . 21 TYR HB2 H 3.148 0.02 2 210 . 21 TYR HD1 H 7.120 0.02 3 211 . 21 TYR HE1 H 6.840 0.02 3 212 . 22 GLY N N 109.030 0.05 1 213 . 22 GLY H H 8.169 0.02 1 214 . 22 GLY CA C 45.529 0.05 1 215 . 22 GLY HA3 H 3.863 0.02 2 216 . 22 GLY HA2 H 4.004 0.02 2 217 . 23 ASN N N 118.350 0.05 1 218 . 23 ASN H H 8.048 0.02 1 219 . 23 ASN CA C 53.460 0.05 1 220 . 23 ASN HA H 4.748 0.02 1 221 . 23 ASN CB C 38.422 0.05 1 222 . 23 ASN HB2 H 2.891 0.02 2 223 . 23 ASN ND2 N 110.238 0.05 1 224 . 23 ASN HD21 H 7.322 0.02 2 225 . 23 ASN HD22 H 6.556 0.02 2 226 . 24 GLY N N 108.498 0.05 1 227 . 24 GLY H H 8.265 0.02 1 228 . 24 GLY CA C 45.694 0.05 1 229 . 24 GLY HA3 H 3.902 0.02 2 230 . 24 GLY HA2 H 4.028 0.02 2 231 . 25 VAL N N 120.145 0.05 1 232 . 25 VAL H H 7.823 0.02 1 233 . 25 VAL CA C 63.403 0.05 1 234 . 25 VAL HA H 4.187 0.02 1 235 . 25 VAL CB C 32.641 0.05 1 236 . 25 VAL HB H 2.140 0.02 1 237 . 25 VAL CG1 C 20.678 0.05 2 238 . 25 VAL HG1 H 0.972 0.02 4 239 . 26 SER N N 118.308 0.05 1 240 . 26 SER H H 8.307 0.02 1 241 . 26 SER CA C 59.114 0.05 1 242 . 26 SER HA H 4.542 0.02 1 243 . 26 SER CB C 64.144 0.05 1 244 . 26 SER HB2 H 3.921 0.02 2 245 . 27 CYS N N 120.859 0.05 1 246 . 27 CYS H H 8.358 0.02 1 247 . 27 CYS CA C 56.714 0.05 1 248 . 27 CYS HA H 5.063 0.02 1 249 . 27 CYS CB C 43.591 0.05 1 250 . 27 CYS HB2 H 3.193 0.02 2 251 . 28 SER N N 117.790 0.05 1 252 . 28 SER H H 8.436 0.02 1 253 . 28 SER CA C 58.967 0.05 1 254 . 28 SER HA H 4.528 0.02 1 255 . 28 SER CB C 63.714 0.05 1 256 . 28 SER HB3 H 3.984 0.02 2 257 . 28 SER HB2 H 4.137 0.02 2 258 . 29 LYS N N 120.330 0.05 1 259 . 29 LYS H H 8.162 0.02 1 260 . 29 LYS CA C 57.810 0.05 1 261 . 29 LYS HA H 4.296 0.02 1 262 . 29 LYS CB C 32.274 0.05 1 263 . 29 LYS HB2 H 1.992 0.02 2 264 . 29 LYS CG C 24.870 0.05 1 265 . 29 LYS HG3 H 1.548 0.02 2 266 . 29 LYS HG2 H 1.614 0.02 2 267 . 29 LYS CD C 29.010 0.05 1 268 . 29 LYS HD2 H 1.750 0.02 2 269 . 29 LYS CE C 42.007 0.05 1 270 . 29 LYS HE2 H 3.012 0.02 2 271 . 30 THR N N 108.739 0.05 1 272 . 30 THR H H 7.843 0.02 1 273 . 30 THR CA C 61.539 0.05 1 274 . 30 THR HA H 4.437 0.02 1 275 . 30 THR CB C 69.928 0.05 1 276 . 30 THR HB H 4.408 0.02 1 277 . 30 THR CG2 C 21.145 0.05 1 278 . 30 THR HG2 H 1.229 0.02 1 279 . 31 LYS N N 120.605 0.05 1 280 . 31 LYS H H 7.851 0.02 1 281 . 31 LYS CA C 56.567 0.05 1 282 . 31 LYS HA H 4.407 0.02 1 283 . 31 LYS CB C 32.486 0.05 1 284 . 31 LYS HB2 H 1.940 0.02 2 285 . 31 LYS CG C 24.563 0.05 1 286 . 31 LYS HG3 H 1.442 0.02 2 287 . 31 LYS HG2 H 1.464 0.02 2 288 . 31 LYS CD C 29.014 0.05 1 289 . 31 LYS HD2 H 1.725 0.02 2 290 . 31 LYS CE C 42.022 0.05 1 291 . 31 LYS HE2 H 3.008 0.02 2 292 . 32 CYS N N 119.777 0.05 1 293 . 32 CYS H H 8.417 0.02 1 294 . 32 CYS CA C 56.447 0.05 1 295 . 32 CYS HA H 4.944 0.02 1 296 . 32 CYS CB C 43.657 0.05 1 297 . 32 CYS HB3 H 3.120 0.02 2 298 . 32 CYS HB2 H 3.254 0.02 2 299 . 33 SER N N 115.953 0.05 1 300 . 33 SER H H 8.282 0.02 1 301 . 33 SER CA C 58.346 0.05 1 302 . 33 SER HA H 4.506 0.02 1 303 . 33 SER CB C 64.180 0.05 1 304 . 33 SER HB3 H 3.854 0.02 2 305 . 33 SER HB2 H 3.860 0.02 2 306 . 34 VAL N N 121.118 0.05 1 307 . 34 VAL H H 7.760 0.02 1 308 . 34 VAL CA C 62.464 0.05 1 309 . 34 VAL HA H 4.117 0.02 1 310 . 34 VAL CB C 32.765 0.05 1 311 . 34 VAL HB H 1.829 0.02 1 312 . 34 VAL CG2 C 20.212 0.05 2 313 . 34 VAL HG2 H 0.631 0.02 4 314 . 34 VAL CG1 C 20.165 0.05 2 315 . 34 VAL HG1 H 0.855 0.02 4 316 . 35 ASN N N 122.044 0.05 1 317 . 35 ASN H H 8.195 0.02 1 318 . 35 ASN CA C 52.933 0.05 1 319 . 35 ASN HA H 4.780 0.02 1 320 . 35 ASN CB C 38.065 0.05 1 321 . 35 ASN HB3 H 2.741 0.02 2 322 . 35 ASN HB2 H 2.943 0.02 2 323 . 35 ASN ND2 N 110.740 0.05 1 324 . 35 ASN HD21 H 7.391 0.02 2 325 . 35 ASN HD22 H 6.599 0.02 2 326 . 36 TRP N N 123.280 0.05 1 327 . 36 TRP H H 7.904 0.02 1 328 . 36 TRP CA C 59.062 0.05 1 329 . 36 TRP HA H 4.497 0.02 1 330 . 36 TRP CB C 29.223 0.05 1 331 . 36 TRP HB3 H 3.290 0.02 2 332 . 36 TRP HB2 H 3.369 0.02 2 333 . 36 TRP HD1 H 7.290 0.02 1 334 . 36 TRP NE1 N 127.594 0.05 1 335 . 36 TRP HE1 H 9.636 0.02 1 336 . 36 TRP HZ2 H 7.406 0.02 1 337 . 36 TRP HH2 H 7.150 0.02 1 338 . 36 TRP HZ3 H 7.070 0.02 1 339 . 36 TRP HE3 H 7.530 0.02 1 340 . 37 GLY N N 107.202 0.05 1 341 . 37 GLY H H 8.221 0.02 1 342 . 37 GLY CA C 46.624 0.05 1 343 . 37 GLY HA2 H 3.904 0.02 2 344 . 38 GLN N N 121.254 0.05 1 345 . 38 GLN H H 7.904 0.02 1 346 . 38 GLN CA C 58.432 0.05 1 347 . 38 GLN HA H 4.182 0.02 1 348 . 38 GLN CB C 28.602 0.05 1 349 . 38 GLN HB2 H 2.143 0.02 2 350 . 38 GLN CG C 33.804 0.05 1 351 . 38 GLN HG3 H 2.412 0.02 2 352 . 38 GLN HG2 H 2.429 0.02 2 353 . 38 GLN NE2 N 109.341 0.05 1 354 . 38 GLN HE21 H 7.108 0.02 2 355 . 38 GLN HE22 H 6.524 0.02 2 356 . 39 ALA N N 122.455 0.05 1 357 . 39 ALA H H 7.973 0.02 1 358 . 39 ALA CA C 55.014 0.05 1 359 . 39 ALA HA H 4.153 0.02 1 360 . 39 ALA CB C 17.440 0.05 1 361 . 39 ALA HB H 1.490 0.02 1 362 . 40 PHE N N 118.527 0.05 1 363 . 40 PHE H H 8.270 0.02 1 364 . 40 PHE CA C 60.917 0.05 1 365 . 40 PHE HA H 4.276 0.02 1 366 . 40 PHE CB C 38.653 0.05 1 367 . 40 PHE HB3 H 3.154 0.02 2 368 . 40 PHE HB2 H 3.196 0.02 2 369 . 40 PHE HD1 H 7.250 0.02 3 370 . 40 PHE HE1 H 7.170 0.02 3 371 . 41 GLN N N 119.035 0.05 1 372 . 41 GLN H H 8.247 0.02 1 373 . 41 GLN CA C 59.208 0.05 1 374 . 41 GLN HA H 4.063 0.02 1 375 . 41 GLN CB C 28.039 0.05 1 376 . 41 GLN HB2 H 2.300 0.02 2 377 . 41 GLN CG C 33.856 0.05 1 378 . 41 GLN HG3 H 2.435 0.02 2 379 . 41 GLN HG2 H 2.575 0.02 2 380 . 41 GLN NE2 N 108.481 0.05 1 381 . 41 GLN HE21 H 7.024 0.02 2 382 . 41 GLN HE22 H 6.442 0.02 2 383 . 42 GLU N N 120.269 0.05 1 384 . 42 GLU H H 8.387 0.02 1 385 . 42 GLU CA C 58.874 0.05 1 386 . 42 GLU HA H 4.134 0.02 1 387 . 42 GLU CB C 27.758 0.05 1 388 . 42 GLU HB3 H 2.209 0.02 2 389 . 42 GLU HB2 H 2.290 0.02 2 390 . 42 GLU CG C 32.923 0.05 1 391 . 42 GLU HG3 H 2.536 0.02 2 392 . 42 GLU HG2 H 2.680 0.02 2 393 . 43 ARG N N 119.793 0.05 1 394 . 43 ARG H H 7.950 0.02 1 395 . 43 ARG CA C 58.759 0.05 1 396 . 43 ARG HA H 4.097 0.02 1 397 . 43 ARG CB C 29.689 0.05 1 398 . 43 ARG HB2 H 1.915 0.02 2 399 . 43 ARG CG C 27.073 0.05 1 400 . 43 ARG HG3 H 1.649 0.02 2 401 . 43 ARG HG2 H 1.712 0.02 2 402 . 43 ARG CD C 42.895 0.05 1 403 . 43 ARG HD3 H 3.134 0.02 2 404 . 43 ARG HD2 H 3.181 0.02 2 405 . 43 ARG NE N 110.780 0.05 1 406 . 43 ARG HE H 7.054 0.02 1 407 . 44 TYR N N 121.043 0.05 1 408 . 44 TYR H H 8.534 0.02 1 409 . 44 TYR CA C 60.743 0.05 1 410 . 44 TYR HA H 4.273 0.02 1 411 . 44 TYR CB C 38.371 0.05 1 412 . 44 TYR HB3 H 3.007 0.02 2 413 . 44 TYR HB2 H 2.838 0.02 2 414 . 44 TYR HD1 H 7.050 0.02 3 415 . 44 TYR HE1 H 6.820 0.02 3 416 . 45 THR N N 113.759 0.05 1 417 . 45 THR H H 8.099 0.02 1 418 . 45 THR CA C 65.578 0.05 1 419 . 45 THR HA H 3.985 0.02 1 420 . 45 THR CB C 69.152 0.05 1 421 . 45 THR HB H 4.357 0.02 1 422 . 45 THR CG2 C 20.989 0.05 1 423 . 45 THR HG2 H 1.364 0.02 1 424 . 46 ALA N N 124.928 0.05 1 425 . 46 ALA H H 8.139 0.02 1 426 . 46 ALA CA C 54.932 0.05 1 427 . 46 ALA HA H 4.226 0.02 1 428 . 46 ALA CB C 17.727 0.05 1 429 . 46 ALA HB H 1.551 0.02 1 430 . 47 GLY N N 107.469 0.05 1 431 . 47 GLY H H 8.138 0.02 1 432 . 47 GLY CA C 46.461 0.05 1 433 . 47 GLY HA2 H 3.899 0.02 2 434 . 48 ILE N N 123.156 0.05 1 435 . 48 ILE H H 8.034 0.02 1 436 . 48 ILE CA C 63.869 0.05 1 437 . 48 ILE HA H 3.994 0.02 1 438 . 48 ILE CB C 37.613 0.05 1 439 . 48 ILE HB H 1.964 0.02 1 440 . 48 ILE CG1 C 27.981 0.05 2 441 . 48 ILE HG13 H 1.188 0.02 9 442 . 48 ILE HG12 H 1.517 0.02 9 443 . 48 ILE CD1 C 11.512 0.05 1 444 . 48 ILE HD1 H 0.808 0.02 1 445 . 48 ILE CG2 C 16.794 0.05 2 446 . 48 ILE HG2 H 0.982 0.02 1 447 . 49 ASN N N 118.668 0.05 1 448 . 49 ASN H H 8.338 0.02 1 449 . 49 ASN CA C 56.222 0.05 1 450 . 49 ASN HA H 4.534 0.02 1 451 . 49 ASN CB C 38.377 0.05 1 452 . 49 ASN HB3 H 2.823 0.02 2 453 . 49 ASN HB2 H 2.902 0.02 2 454 . 49 ASN ND2 N 109.791 0.05 1 455 . 49 ASN HD21 H 7.305 0.02 2 456 . 49 ASN HD22 H 6.511 0.02 2 457 . 50 SER N N 116.834 0.05 1 458 . 50 SER H H 8.317 0.02 1 459 . 50 SER CA C 61.682 0.05 1 460 . 50 SER HA H 4.254 0.02 1 461 . 50 SER CB C 62.777 0.05 1 462 . 50 SER HB3 H 4.020 0.02 2 463 . 50 SER HB2 H 4.097 0.02 2 464 . 51 PHE N N 124.575 0.05 1 465 . 51 PHE H H 8.080 0.02 1 466 . 51 PHE CA C 61.073 0.05 1 467 . 51 PHE HA H 4.430 0.02 1 468 . 51 PHE CB C 39.322 0.05 1 469 . 51 PHE HB2 H 3.313 0.02 2 470 . 51 PHE HD1 H 7.220 0.02 3 471 . 51 PHE HE1 H 7.290 0.02 3 472 . 52 VAL N N 119.291 0.05 1 473 . 52 VAL H H 8.612 0.02 1 474 . 52 VAL CA C 66.200 0.05 1 475 . 52 VAL HA H 3.621 0.02 1 476 . 52 VAL CB C 32.081 0.05 1 477 . 52 VAL HB H 2.196 0.02 1 478 . 52 VAL CG2 C 20.579 0.05 2 479 . 52 VAL HG2 H 1.029 0.02 4 480 . 52 VAL CG1 C 21.079 0.05 2 481 . 52 VAL HG1 H 1.212 0.02 4 482 . 53 SER N N 114.184 0.05 1 483 . 53 SER H H 8.117 0.02 1 484 . 53 SER CA C 61.383 0.05 1 485 . 53 SER HA H 4.251 0.02 1 486 . 53 SER CB C 62.937 0.05 1 487 . 53 SER HB3 H 3.976 0.02 2 488 . 53 SER HB2 H 4.028 0.02 2 489 . 54 GLY N N 110.983 0.05 1 490 . 54 GLY H H 7.909 0.02 1 491 . 54 GLY CA C 46.444 0.05 1 492 . 54 GLY HA2 H 3.933 0.02 2 493 . 55 VAL N N 122.827 0.05 1 494 . 55 VAL H H 7.924 0.02 1 495 . 55 VAL CA C 65.578 0.05 1 496 . 55 VAL HA H 3.777 0.02 1 497 . 55 VAL CB C 31.876 0.05 1 498 . 55 VAL HB H 2.059 0.02 1 499 . 55 VAL CG2 C 21.300 0.05 2 500 . 55 VAL HG2 H 0.787 0.02 4 501 . 55 VAL CG1 C 20.457 0.05 2 502 . 55 VAL HG1 H 0.897 0.02 4 503 . 56 ALA N N 122.802 0.05 1 504 . 56 ALA H H 8.414 0.02 1 505 . 56 ALA CA C 54.237 0.05 1 506 . 56 ALA HA H 4.168 0.02 1 507 . 56 ALA CB C 17.727 0.05 1 508 . 56 ALA HB H 1.472 0.02 1 509 . 57 SER N N 111.674 0.05 1 510 . 57 SER H H 7.883 0.02 1 511 . 57 SER CA C 59.674 0.05 1 512 . 57 SER HA H 4.381 0.02 1 513 . 57 SER CB C 63.715 0.05 1 514 . 57 SER HB3 H 4.013 0.02 2 515 . 57 SER HB2 H 4.063 0.02 2 516 . 58 GLY N N 110.240 0.05 1 517 . 58 GLY H H 7.896 0.02 1 518 . 58 GLY CA C 45.700 0.05 1 519 . 58 GLY HA2 H 4.023 0.02 2 520 . 59 ALA N N 124.517 0.05 1 521 . 59 ALA H H 8.164 0.02 1 522 . 59 ALA CA C 53.771 0.05 1 523 . 59 ALA HA H 4.239 0.02 1 524 . 59 ALA CB C 17.882 0.05 1 525 . 59 ALA HB H 1.463 0.02 1 526 . 60 GLY N N 105.844 0.05 1 527 . 60 GLY H H 8.247 0.02 1 528 . 60 GLY CA C 45.533 0.05 1 529 . 60 GLY HA3 H 3.941 0.02 2 530 . 60 GLY HA2 H 4.023 0.02 2 531 . 61 SER N N 115.050 0.05 1 532 . 61 SER H H 7.896 0.02 1 533 . 61 SER CA C 58.945 0.05 1 534 . 61 SER HA H 4.483 0.02 1 535 . 61 SER CB C 63.706 0.05 1 536 . 61 SER HB3 H 3.991 0.02 2 537 . 61 SER HB2 H 3.922 0.02 2 538 . 62 ILE N N 121.170 0.05 1 539 . 62 ILE H H 7.667 0.02 1 540 . 62 ILE CA C 62.160 0.05 1 541 . 62 ILE HA H 4.175 0.02 1 542 . 62 ILE CB C 38.390 0.05 1 543 . 62 ILE HB H 1.975 0.02 1 544 . 62 ILE CG1 C 27.514 0.05 2 545 . 62 ILE HG13 H 1.253 0.02 9 546 . 62 ILE HG12 H 1.594 0.02 9 547 . 62 ILE CD1 C 12.289 0.05 1 548 . 62 ILE HD1 H 0.943 0.02 1 549 . 62 ILE CG2 C 16.560 0.05 2 550 . 62 ILE HG2 H 0.985 0.02 1 551 . 63 GLY N N 111.157 0.05 1 552 . 63 GLY H H 8.142 0.02 1 553 . 63 GLY CA C 45.086 0.05 1 554 . 63 GLY HA3 H 3.922 0.02 2 555 . 63 GLY HA2 H 4.022 0.02 2 556 . 64 ARG N N 119.650 0.05 1 557 . 64 ARG H H 7.766 0.02 1 558 . 64 ARG HA H 4.504 0.02 1 559 . 64 ARG CB C 30.777 0.05 1 560 . 64 ARG HB3 H 1.825 0.02 2 561 . 64 ARG HB2 H 2.008 0.02 2 562 . 64 ARG CG C 26.923 0.05 1 563 . 64 ARG HG2 H 1.677 0.02 2 564 . 64 ARG CD C 43.206 0.05 1 565 . 64 ARG HD2 H 3.218 0.02 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 35 '35,35,33,33,33' '70,70,70,68,68,68' '90,90,90,88,88,88' '165,165,165,163,163,163' '192,192,192,190,190,190' '315,315,315,313,313,313' '481,481,481,479,479,479' '502,502,502,500,500,500' stop_ save_ ######################## # Coupling constants # ######################## save_J_HNHA _Saveframe_category coupling_constants _Details 'due to spectral overlap a complete set of coupling constants could not be obtained' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name preCbnB2 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 SER H 3 SER HA 6.2 . . 0.3 2 3JHNHA 4 VAL H 4 VAL HA 9.3 . . 0.3 3 3JHNHA 6 GLU H 6 GLU HA 5.2 . . 0.3 4 3JHNHA 7 LEU H 7 LEU HA 5.1 . . 0.3 5 3JHNHA 8 ASN H 8 ASN HA 5.6 . . 0.3 6 3JHNHA 9 VAL H 9 VAL HA 3.9 . . 0.3 7 3JHNHA 10 LYS H 10 LYS HA 4.5 . . 0.3 8 3JHNHA 12 MET H 12 MET HA 4.3 . . 0.3 9 3JHNHA 13 LYS H 13 LYS HA 5.1 . . 0.3 10 3JHNHA 14 GLN H 14 GLN HA 5.2 . . 0.3 11 3JHNHA 15 LEU H 15 LEU HA 5.7 . . 0.3 12 3JHNHA 16 HIS H 16 HIS HA 7.8 . . 0.3 13 3JHNHA 19 VAL H 19 VAL HA 7.6 . . 0.3 14 3JHNHA 20 ASN H 20 ASN HA 8.0 . . 0.3 15 3JHNHA 21 TYR H 21 TYR HA 7.0 . . 0.3 16 3JHNHA 23 ASN H 23 ASN HA 7.6 . . 0.3 17 3JHNHA 25 VAL H 25 VAL HA 7.3 . . 0.3 18 3JHNHA 26 SER H 26 SER HA 6.2 . . 0.3 19 3JHNHA 27 CYS H 27 CYS HA 6.6 . . 0.3 20 3JHNHA 28 SER H 28 SER HA 7.1 . . 0.3 21 3JHNHA 29 LYS H 29 LYS HA 6.3 . . 0.3 22 3JHNHA 30 THR H 30 THR HA 8.9 . . 0.3 23 3JHNHA 31 LYS H 31 LYS HA 6.5 . . 0.3 24 3JHNHA 32 CYS H 32 CYS HA 7.9 . . 0.3 25 3JHNHA 33 SER H 33 SER HA 8.0 . . 0.3 26 3JHNHA 34 VAL H 34 VAL HA 7.2 . . 0.3 27 3JHNHA 35 ASN H 35 ASN HA 7.8 . . 0.3 28 3JHNHA 36 TRP H 36 TRP HA 4.2 . . 0.3 29 3JHNHA 38 GLN H 38 GLN HA 5.2 . . 0.3 30 3JHNHA 39 ALA H 39 ALA HA 2.8 . . 0.3 31 3JHNHA 41 GLN H 41 GLN HA 4.6 . . 0.3 32 3JHNHA 42 GLU H 42 GLU HA 5.1 . . 0.3 33 3JHNHA 43 ARG H 43 ARG HA 4.9 . . 0.3 34 3JHNHA 44 TYR H 44 TYR HA 4.5 . . 0.3 35 3JHNHA 45 THR H 45 THR HA 5.2 . . 0.3 36 3JHNHA 46 ALA H 46 ALA HA 4.2 . . 0.3 37 3JHNHA 48 ILE H 48 ILE HA 4.8 . . 0.3 38 3JHNHA 49 ASN H 49 ASN HA 4.2 . . 0.3 39 3JHNHA 50 SER H 50 SER HA 5.0 . . 0.3 40 3JHNHA 51 PHE H 51 PHE HA 4.6 . . 0.3 41 3JHNHA 52 VAL H 52 VAL HA 5.2 . . 0.3 42 3JHNHA 53 SER H 53 SER HA 4.7 . . 0.3 43 3JHNHA 55 VAL H 55 VAL HA 5.6 . . 0.3 44 3JHNHA 56 ALA H 56 ALA HA 4.6 . . 0.3 45 3JHNHA 57 SER H 57 SER HA 6.2 . . 0.3 46 3JHNHA 59 ALA H 59 ALA HA 5.1 . . 0.3 47 3JHNHA 61 SER H 61 SER HA 8.0 . . 0.3 48 3JHNHA 62 ILE H 62 ILE HA 7.4 . . 0.3 49 3JHNHA 64 ARG H 64 ARG HA 8.9 . . 0.3 stop_ save_