data_6211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for Carnobacteriocin B2 immunity protein ; _BMRB_accession_number 6211 _BMRB_flat_file_name bmr6211.str _Entry_type original _Submission_date 2004-05-23 _Accession_date 2004-05-24 _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 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" 610 "13C chemical shifts" 470 "15N chemical shifts" 112 "coupling constants" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-12 original author . stop_ _Original_release_date 2004-11-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Solution Structure of ImB2, a Protein Conferring Immunity to Antimicrobial Activity of the Type IIa Bacteriocin, Carnobacteriocin B2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15362858 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sprules Tara . . 2 Kawulka Karen E. . 3 Vederas John C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11740 _Page_last 11749 _Year 2004 _Details . loop_ _Keyword 'immunity protein' bacteriocin 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. (1995) NMRPipe: a multidimensional spectral processing system based on UNIX pipes, 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. (1994) NMR View - a Computer-Program for the Visualization and Analysis of NMR Data, 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_imB2 _Saveframe_category molecular_system _Mol_system_name 'Carnobacteriocin B2 immunity protein' _Abbreviation_common imB2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label imB2 $imB2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'immunity protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_imB2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Carnobacteriocin B2 immunity protein' _Abbreviation_common imB2 _Molecular_mass 12666 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MDIKSQTLYLNLSEAYKDPE VKANEFLSKLVVQCAGKLTA SNSENSYIEVISLLSRGISS YYLSHKRIIPSSMLTIYTQI QKDIKNGNIDTEKLRKYEIA KGLMSVPYIYF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ILE 4 LYS 5 SER 6 GLN 7 THR 8 LEU 9 TYR 10 LEU 11 ASN 12 LEU 13 SER 14 GLU 15 ALA 16 TYR 17 LYS 18 ASP 19 PRO 20 GLU 21 VAL 22 LYS 23 ALA 24 ASN 25 GLU 26 PHE 27 LEU 28 SER 29 LYS 30 LEU 31 VAL 32 VAL 33 GLN 34 CYS 35 ALA 36 GLY 37 LYS 38 LEU 39 THR 40 ALA 41 SER 42 ASN 43 SER 44 GLU 45 ASN 46 SER 47 TYR 48 ILE 49 GLU 50 VAL 51 ILE 52 SER 53 LEU 54 LEU 55 SER 56 ARG 57 GLY 58 ILE 59 SER 60 SER 61 TYR 62 TYR 63 LEU 64 SER 65 HIS 66 LYS 67 ARG 68 ILE 69 ILE 70 PRO 71 SER 72 SER 73 MET 74 LEU 75 THR 76 ILE 77 TYR 78 THR 79 GLN 80 ILE 81 GLN 82 LYS 83 ASP 84 ILE 85 LYS 86 ASN 87 GLY 88 ASN 89 ILE 90 ASP 91 THR 92 GLU 93 LYS 94 LEU 95 ARG 96 LYS 97 TYR 98 GLU 99 ILE 100 ALA 101 LYS 102 GLY 103 LEU 104 MET 105 SER 106 VAL 107 PRO 108 TYR 109 ILE 110 TYR 111 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1TDP "Nmr Solution Structure Of The Carnobacteriocin B2 Immunity Protein" 100.00 111 100.00 100.00 1.40e-72 GB AAA72432 "carnobacteriocin B2 immunity protein [Carnobacterium maltaromaticum]" 100.00 111 100.00 100.00 1.40e-72 GB AAB18990 "putative carnocin CP52 immunity protein [Carnobacterium maltaromaticum]" 100.00 111 100.00 100.00 1.40e-72 GB AAB81311 "carnobacteriocin B2 immunity protein [Carnobacterium maltaromaticum]" 100.00 111 100.00 100.00 1.40e-72 SP P38582 "RecName: Full=Putative carnobacteriocin-B2 immunity protein; AltName: Full=Carnocin-CP52 immunity protein [Carnobacterium malta" 100.00 111 100.00 100.00 1.40e-72 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 $imB2 'Carnobacterium maltaromaticum' 2751 Eubacteria . Carnobacterium piscicola CBIB2 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 $imB2 '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 $imB2 0.8 mM [U-15N] DSS 0.025 mM . 'sodium phosphate' 20 mM . 'sodium chloride' 25 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $imB2 0.8 mM '[U-13C; U-15N]' DSS 0.025 mM . 'sodium phosphate' 20 mM . 'sodium chloride' 25 mM . 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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-HSQC NOESY' _Sample_label . save_ save_15N-HSQC_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-HSQC TOCSY' _Sample_label . save_ save_13C-HSQC_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC NOESY' _Sample_label . save_ save_13C-HSQC_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC TOCSY' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_13C-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_15N-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-HSQC NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-HSQC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 n/a temperature 288 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_CbiB2_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 imB2 _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 55.150 0.05 1 2 . 1 MET HA H 4.171 0.02 1 3 . 1 MET CB C 34.797 0.05 1 4 . 1 MET HB2 H 2.152 0.02 2 5 . 1 MET CG C 31.224 0.05 1 6 . 1 MET HG2 H 2.582 0.02 2 7 . 1 MET CE C 16.775 0.05 1 8 . 1 MET HE H 1.696 0.02 1 9 . 2 ASP CA C 53.285 0.05 1 10 . 2 ASP HA H 4.692 0.02 1 11 . 2 ASP CB C 41.178 0.05 1 12 . 2 ASP HB2 H 3.049 0.02 2 13 . 2 ASP HB3 H 2.776 0.02 2 14 . 2 ASP C C 175.910 0.05 1 15 . 3 ILE N N 120.548 0.05 1 16 . 3 ILE H H 8.407 0.02 1 17 . 3 ILE CA C 63.704 0.05 1 18 . 3 ILE HA H 4.003 0.02 1 19 . 3 ILE CB C 37.749 0.05 1 20 . 3 ILE HB H 1.918 0.02 1 21 . 3 ILE CG1 C 28.582 0.05 1 22 . 3 ILE HG12 H 1.521 0.02 2 23 . 3 ILE HG13 H 1.345 0.02 2 24 . 3 ILE CG2 C 17.413 0.05 1 25 . 3 ILE HG2 H 0.967 0.02 1 26 . 3 ILE CD1 C 12.891 0.05 1 27 . 3 ILE HD1 H 0.915 0.02 1 28 . 3 ILE C C 178.247 0.05 1 29 . 4 LYS N N 122.309 0.05 1 30 . 4 LYS H H 8.297 0.02 1 31 . 4 LYS CA C 59.189 0.05 1 32 . 4 LYS HA H 4.171 0.02 1 33 . 4 LYS CB C 30.758 0.05 1 34 . 4 LYS HB2 H 1.605 0.02 2 35 . 4 LYS HB3 H 1.488 0.02 2 36 . 4 LYS CG C 24.691 0.05 1 37 . 4 LYS HG2 H 1.326 0.02 2 38 . 4 LYS HG3 H 1.120 0.02 2 39 . 4 LYS CD C 29.049 0.05 1 40 . 4 LYS HD2 H 1.462 0.02 2 41 . 4 LYS HD3 H 1.358 0.02 2 42 . 4 LYS CE C 41.463 0.05 1 43 . 4 LYS HE2 H 2.780 0.02 2 44 . 4 LYS HE3 H 2.634 0.02 2 45 . 4 LYS C C 179.643 0.05 1 46 . 5 SER N N 118.521 0.05 1 47 . 5 SER H H 8.170 0.02 1 48 . 5 SER CA C 62.618 0.05 1 49 . 5 SER HA H 4.418 0.02 1 50 . 5 SER CB C 62.416 0.05 1 51 . 5 SER HB2 H 4.107 0.02 2 52 . 5 SER HB3 H 3.916 0.02 2 53 . 5 SER C C 175.218 0.05 1 54 . 6 GLN N N 122.860 0.05 1 55 . 6 GLN H H 8.733 0.02 1 56 . 6 GLN CA C 59.189 0.05 1 57 . 6 GLN HA H 4.223 0.02 1 58 . 6 GLN CB C 28.836 0.05 1 59 . 6 GLN HB2 H 2.190 0.02 2 60 . 6 GLN HB3 H 2.220 0.02 2 61 . 6 GLN CG C 33.865 0.05 1 62 . 6 GLN HG2 H 2.426 0.02 2 63 . 6 GLN NE2 N 111.397 0.05 1 64 . 6 GLN HE21 H 7.336 0.02 2 65 . 6 GLN HE22 H 6.943 0.02 2 66 . 6 GLN C C 178.356 0.05 1 67 . 7 THR N N 116.217 0.05 1 68 . 7 THR H H 8.488 0.02 1 69 . 7 THR CA C 66.645 0.05 1 70 . 7 THR HA H 3.980 0.02 1 71 . 7 THR CB C 68.778 0.05 1 72 . 7 THR HB H 4.277 0.02 1 73 . 7 THR CG2 C 21.281 0.05 1 74 . 7 THR HG2 H 1.293 0.02 1 75 . 7 THR C C 175.870 0.05 1 76 . 8 LEU N N 122.493 0.05 1 77 . 8 LEU H H 7.708 0.02 1 78 . 8 LEU CA C 57.791 0.05 1 79 . 8 LEU HA H 4.392 0.02 1 80 . 8 LEU CB C 41.193 0.05 1 81 . 8 LEU HB2 H 2.125 0.02 2 82 . 8 LEU HB3 H 1.905 0.02 2 83 . 8 LEU CG C 27.152 0.05 1 84 . 8 LEU HG H 1.590 0.02 1 85 . 8 LEU CD1 C 22.530 0.05 2 86 . 8 LEU HD1 H 1.005 0.02 2 87 . 8 LEU CD2 C 27.029 0.05 2 88 . 8 LEU HD2 H 0.902 0.02 2 89 . 8 LEU C C 178.054 0.05 1 90 . 9 TYR N N 120.542 0.05 1 91 . 9 TYR H H 9.070 0.02 1 92 . 9 TYR CA C 62.571 0.05 1 93 . 9 TYR HA H 3.944 0.02 1 94 . 9 TYR CB C 38.361 0.05 1 95 . 9 TYR HB2 H 3.282 0.02 2 96 . 9 TYR HB3 H 3.200 0.02 2 97 . 9 TYR CD1 C 132.832 0.05 3 98 . 9 TYR HD1 H 7.067 0.02 3 99 . 9 TYR CE1 C 117.980 0.05 3 100 . 9 TYR HE1 H 6.828 0.02 3 101 . 9 TYR C C 178.342 0.05 1 102 . 10 LEU N N 122.097 0.05 1 103 . 10 LEU H H 8.602 0.02 1 104 . 10 LEU CA C 57.979 0.05 1 105 . 10 LEU HA H 4.010 0.02 1 106 . 10 LEU CB C 41.012 0.05 1 107 . 10 LEU HB2 H 2.035 0.02 2 108 . 10 LEU HB3 H 1.775 0.02 2 109 . 10 LEU CG C 27.029 0.05 1 110 . 10 LEU HG H 1.957 0.02 1 111 . 10 LEU CD1 C 24.854 0.05 2 112 . 10 LEU HD1 H 1.019 0.02 2 113 . 10 LEU CD2 C 23.231 0.05 2 114 . 10 LEU HD2 H 1.023 0.02 2 115 . 10 LEU C C 179.770 0.05 1 116 . 11 ASN N N 119.100 0.05 1 117 . 11 ASN H H 8.206 0.02 1 118 . 11 ASN CA C 56.082 0.05 1 119 . 11 ASN HA H 4.613 0.02 1 120 . 11 ASN CB C 37.977 0.05 1 121 . 11 ASN HB2 H 2.971 0.02 2 122 . 11 ASN HB3 H 2.757 0.02 2 123 . 11 ASN ND2 N 110.528 0.05 1 124 . 11 ASN HD21 H 7.571 0.02 2 125 . 11 ASN HD22 H 6.974 0.02 2 126 . 11 ASN C C 179.450 0.05 1 127 . 12 LEU N N 123.228 0.05 1 128 . 12 LEU H H 8.999 0.02 1 129 . 12 LEU CA C 58.102 0.05 1 130 . 12 LEU HA H 4.014 0.02 1 131 . 12 LEU CB C 41.695 0.05 1 132 . 12 LEU HB2 H 2.012 0.02 2 133 . 12 LEU HB3 H 1.290 0.02 2 134 . 12 LEU CG C 26.916 0.05 1 135 . 12 LEU HG H 1.893 0.02 1 136 . 12 LEU CD1 C 26.563 0.05 2 137 . 12 LEU HD1 H 0.824 0.02 2 138 . 12 LEU CD2 C 23.471 0.05 2 139 . 12 LEU HD2 H 0.997 0.02 2 140 . 12 LEU C C 178.006 0.05 1 141 . 13 SER N N 116.076 0.05 1 142 . 13 SER H H 8.372 0.02 1 143 . 13 SER CA C 62.208 0.05 1 144 . 13 SER HA H 3.994 0.02 1 145 . 13 SER CB C 62.279 0.05 1 146 . 13 SER HB2 H 3.916 0.02 2 147 . 13 SER HB3 H 3.754 0.02 2 148 . 13 SER C C 176.988 0.05 1 149 . 14 GLU N N 120.771 0.05 1 150 . 14 GLU H H 8.017 0.02 1 151 . 14 GLU CA C 58.641 0.05 1 152 . 14 GLU HA H 4.134 0.02 1 153 . 14 GLU CB C 29.579 0.05 1 154 . 14 GLU HB2 H 2.133 0.02 2 155 . 14 GLU CG C 36.196 0.05 1 156 . 14 GLU HG2 H 2.432 0.02 2 157 . 14 GLU C C 179.755 0.05 1 158 . 15 ALA N N 123.850 0.05 1 159 . 15 ALA H H 7.995 0.02 1 160 . 15 ALA CA C 55.034 0.05 1 161 . 15 ALA HA H 4.230 0.02 1 162 . 15 ALA CB C 17.829 0.05 1 163 . 15 ALA HB H 1.561 0.02 1 164 . 15 ALA C C 178.757 0.05 1 165 . 16 TYR N N 114.917 0.05 1 166 . 16 TYR H H 8.037 0.02 1 167 . 16 TYR CA C 59.387 0.05 1 168 . 16 TYR HA H 4.111 0.02 1 169 . 16 TYR CB C 38.100 0.05 1 170 . 16 TYR HB2 H 3.110 0.02 2 171 . 16 TYR HB3 H 2.984 0.02 2 172 . 16 TYR CD1 C 132.506 0.05 3 173 . 16 TYR HD1 H 6.984 0.02 3 174 . 16 TYR CE1 C 118.027 0.05 3 175 . 16 TYR HE1 H 6.810 0.02 3 176 . 16 TYR C C 175.203 0.05 1 177 . 17 LYS N N 112.428 0.05 1 178 . 17 LYS H H 7.080 0.02 1 179 . 17 LYS CA C 56.703 0.05 1 180 . 17 LYS HA H 3.936 0.02 1 181 . 17 LYS CB C 33.104 0.05 1 182 . 17 LYS HB2 H 1.997 0.02 2 183 . 17 LYS HB3 H 1.905 0.02 2 184 . 17 LYS CG C 26.097 0.05 1 185 . 17 LYS HG2 H 1.749 0.02 2 186 . 17 LYS HG3 H 1.488 0.02 2 187 . 17 LYS CD C 29.349 0.05 1 188 . 17 LYS HD2 H 1.737 0.02 2 189 . 17 LYS CE C 41.861 0.05 1 190 . 17 LYS HE2 H 3.022 0.02 2 191 . 17 LYS C C 177.131 0.05 1 192 . 18 ASP N N 123.157 0.05 1 193 . 18 ASP H H 7.649 0.02 1 194 . 18 ASP CA C 51.421 0.05 1 195 . 18 ASP HA H 4.770 0.02 1 196 . 18 ASP CB C 41.825 0.05 1 197 . 18 ASP HB2 H 3.460 0.02 2 198 . 18 ASP HB3 H 2.827 0.02 2 199 . 19 PRO CA C 65.093 0.05 1 200 . 19 PRO HA H 4.158 0.02 1 201 . 19 PRO CB C 32.481 0.05 1 202 . 19 PRO HB2 H 2.452 0.02 2 203 . 19 PRO HB3 H 2.054 0.02 2 204 . 19 PRO CG C 27.573 0.05 1 205 . 19 PRO HG2 H 2.204 0.02 2 206 . 19 PRO HG3 H 2.100 0.02 2 207 . 19 PRO CD C 51.266 0.05 1 208 . 19 PRO HD2 H 4.236 0.02 2 209 . 19 PRO HD3 H 4.145 0.02 2 210 . 19 PRO C C 179.307 0.05 1 211 . 20 GLU N N 116.033 0.05 1 212 . 20 GLU H H 8.608 0.02 1 213 . 20 GLU CA C 58.682 0.05 1 214 . 20 GLU HA H 4.093 0.02 1 215 . 20 GLU CB C 30.056 0.05 1 216 . 20 GLU HB2 H 2.148 0.02 2 217 . 20 GLU HB3 H 2.076 0.02 2 218 . 20 GLU CG C 37.283 0.05 1 219 . 20 GLU HG2 H 2.504 0.02 2 220 . 20 GLU HG3 H 2.256 0.02 2 221 . 20 GLU C C 178.660 0.05 1 222 . 21 VAL N N 119.680 0.05 1 223 . 21 VAL H H 7.433 0.02 1 224 . 21 VAL CA C 65.714 0.05 1 225 . 21 VAL HA H 3.637 0.02 1 226 . 21 VAL CB C 31.389 0.05 1 227 . 21 VAL HB H 2.647 0.02 1 228 . 21 VAL CG1 C 24.077 0.05 2 229 . 21 VAL HG1 H 0.928 0.02 2 230 . 21 VAL CG2 C 20.970 0.05 2 231 . 21 VAL HG2 H 0.746 0.02 2 232 . 21 VAL C C 177.949 0.05 1 233 . 22 LYS N N 117.503 0.05 1 234 . 22 LYS H H 7.949 0.02 1 235 . 22 LYS CA C 59.034 0.05 1 236 . 22 LYS HA H 3.793 0.02 1 237 . 22 LYS CB C 32.316 0.05 1 238 . 22 LYS HB2 H 1.683 0.02 2 239 . 22 LYS HB3 H 1.652 0.02 2 240 . 22 LYS CG C 24.543 0.05 1 241 . 22 LYS HG2 H 1.306 0.02 2 242 . 22 LYS HG3 H 1.110 0.02 2 243 . 22 LYS CD C 28.733 0.05 1 244 . 22 LYS HD2 H 1.491 0.02 2 245 . 22 LYS HD3 H 1.410 0.02 2 246 . 22 LYS CE C 41.411 0.05 1 247 . 22 LYS HE2 H 2.817 0.02 2 248 . 22 LYS HE3 H 2.800 0.02 2 249 . 22 LYS C C 177.693 0.05 1 250 . 23 ALA N N 115.284 0.05 1 251 . 23 ALA H H 7.259 0.02 1 252 . 23 ALA CA C 52.353 0.05 1 253 . 23 ALA HA H 4.288 0.02 1 254 . 23 ALA CB C 18.950 0.05 1 255 . 23 ALA HB H 1.488 0.02 1 256 . 23 ALA C C 176.145 0.05 1 257 . 24 ASN N N 120.344 0.05 1 258 . 24 ASN H H 7.806 0.02 1 259 . 24 ASN CA C 52.652 0.05 1 260 . 24 ASN HA H 4.951 0.02 1 261 . 24 ASN CB C 41.033 0.05 1 262 . 24 ASN HB2 H 3.139 0.02 2 263 . 24 ASN HB3 H 2.742 0.02 2 264 . 24 ASN ND2 N 114.090 0.05 1 265 . 24 ASN HD21 H 8.216 0.02 2 266 . 24 ASN HD22 H 6.938 0.02 2 267 . 24 ASN C C 174.294 0.05 1 268 . 25 GLU N N 129.468 0.05 1 269 . 25 GLU H H 9.238 0.02 1 270 . 25 GLU CA C 60.277 0.05 1 271 . 25 GLU HA H 4.067 0.02 1 272 . 25 GLU CB C 29.670 0.05 1 273 . 25 GLU HB2 H 2.210 0.02 2 274 . 25 GLU HB3 H 2.136 0.02 2 275 . 25 GLU CG C 36.453 0.05 1 276 . 25 GLU HG2 H 2.427 0.02 2 277 . 25 GLU HG3 H 2.339 0.02 2 278 . 25 GLU C C 177.058 0.05 1 279 . 26 PHE N N 118.283 0.05 1 280 . 26 PHE H H 8.192 0.02 1 281 . 26 PHE CA C 61.615 0.05 1 282 . 26 PHE HA H 4.228 0.02 1 283 . 26 PHE CB C 39.447 0.05 1 284 . 26 PHE HB2 H 3.426 0.02 2 285 . 26 PHE HB3 H 3.148 0.02 2 286 . 26 PHE CD1 C 133.178 0.05 3 287 . 26 PHE HD1 H 7.130 0.02 3 288 . 26 PHE CE1 C 131.460 0.05 3 289 . 26 PHE HE1 H 7.374 0.02 3 290 . 26 PHE CZ C 128.597 0.05 1 291 . 26 PHE HZ H 6.697 0.02 1 292 . 26 PHE C C 178.322 0.05 1 293 . 27 LEU N N 118.479 0.05 1 294 . 27 LEU H H 8.761 0.02 1 295 . 27 LEU CA C 57.169 0.05 1 296 . 27 LEU HA H 3.845 0.02 1 297 . 27 LEU CB C 42.265 0.05 1 298 . 27 LEU HB2 H 1.956 0.02 2 299 . 27 LEU HB3 H 1.390 0.02 2 300 . 27 LEU CG C 26.806 0.05 1 301 . 27 LEU HG H 1.477 0.02 1 302 . 27 LEU CD1 C 26.408 0.05 2 303 . 27 LEU HD1 H 0.590 0.02 1 304 . 27 LEU CD2 C 21.591 0.05 2 305 . 27 LEU HD2 H 0.590 0.02 1 306 . 27 LEU C C 178.237 0.05 1 307 . 28 SER N N 114.902 0.05 1 308 . 28 SER H H 8.763 0.02 1 309 . 28 SER CA C 62.760 0.05 1 310 . 28 SER HA H 3.916 0.02 1 311 . 28 SER CB C 62.607 0.05 1 312 . 28 SER HB2 H 4.236 0.02 2 313 . 28 SER HB3 H 4.158 0.02 2 314 . 28 SER C C 176.232 0.05 1 315 . 29 LYS N N 120.371 0.05 1 316 . 29 LYS H H 7.774 0.02 1 317 . 29 LYS CA C 60.044 0.05 1 318 . 29 LYS HA H 3.962 0.02 1 319 . 29 LYS CB C 32.019 0.05 1 320 . 29 LYS HB2 H 1.922 0.02 2 321 . 29 LYS HB3 H 1.805 0.02 2 322 . 29 LYS CG C 25.949 0.05 1 323 . 29 LYS HG2 H 1.728 0.02 2 324 . 29 LYS HG3 H 1.423 0.02 2 325 . 29 LYS CD C 29.336 0.05 1 326 . 29 LYS HD2 H 1.712 0.02 2 327 . 29 LYS CE C 41.789 0.05 1 328 . 29 LYS HE2 H 3.020 0.02 2 329 . 29 LYS C C 179.001 0.05 1 330 . 30 LEU N N 120.740 0.05 1 331 . 30 LEU H H 7.597 0.02 1 332 . 30 LEU CA C 57.915 0.05 1 333 . 30 LEU HA H 4.140 0.02 1 334 . 30 LEU CB C 42.265 0.05 1 335 . 30 LEU HB2 H 1.905 0.02 2 336 . 30 LEU HB3 H 1.186 0.02 2 337 . 30 LEU CG C 26.890 0.05 1 338 . 30 LEU HG H 1.451 0.02 1 339 . 30 LEU CD1 C 23.190 0.05 2 340 . 30 LEU HD1 H 0.887 0.02 2 341 . 30 LEU CD2 C 26.821 0.05 2 342 . 30 LEU HD2 H 0.896 0.02 2 343 . 30 LEU C C 178.754 0.05 1 344 . 31 VAL N N 118.075 0.05 1 345 . 31 VAL H H 8.345 0.02 1 346 . 31 VAL CA C 67.423 0.05 1 347 . 31 VAL HA H 3.468 0.02 1 348 . 31 VAL CB C 31.535 0.05 1 349 . 31 VAL HB H 2.256 0.02 1 350 . 31 VAL CG1 C 23.456 0.05 2 351 . 31 VAL HG1 H 1.084 0.02 2 352 . 31 VAL CG2 C 22.516 0.05 2 353 . 31 VAL HG2 H 0.967 0.02 2 354 . 31 VAL C C 177.605 0.05 1 355 . 32 VAL N N 119.991 0.05 1 356 . 32 VAL H H 8.147 0.02 1 357 . 32 VAL CA C 66.491 0.05 1 358 . 32 VAL HA H 3.507 0.02 1 359 . 32 VAL CB C 31.845 0.05 1 360 . 32 VAL HB H 2.009 0.02 1 361 . 32 VAL CG1 C 23.300 0.05 2 362 . 32 VAL HG1 H 0.850 0.02 2 363 . 32 VAL CG2 C 20.970 0.05 2 364 . 32 VAL HG2 H 0.889 0.02 2 365 . 32 VAL C C 179.717 0.05 1 366 . 33 GLN N N 121.079 0.05 1 367 . 33 GLN H H 8.546 0.02 1 368 . 33 GLN CA C 58.723 0.05 1 369 . 33 GLN HA H 4.119 0.02 1 370 . 33 GLN CB C 28.583 0.05 1 371 . 33 GLN HB2 H 2.348 0.02 2 372 . 33 GLN HB3 H 2.256 0.02 2 373 . 33 GLN CG C 33.787 0.05 1 374 . 33 GLN HG2 H 2.517 0.02 2 375 . 33 GLN HG3 H 2.126 0.02 2 376 . 33 GLN NE2 N 110.337 0.05 1 377 . 33 GLN HE21 H 7.380 0.02 2 378 . 33 GLN HE22 H 6.786 0.02 2 379 . 33 GLN C C 179.960 0.05 1 380 . 34 CYS N N 117.150 0.05 1 381 . 34 CYS H H 8.353 0.02 1 382 . 34 CYS CA C 65.248 0.05 1 383 . 34 CYS HA H 4.067 0.02 1 384 . 34 CYS CB C 27.632 0.05 1 385 . 34 CYS HB2 H 3.132 0.02 2 386 . 34 CYS HB3 H 2.587 0.02 2 387 . 34 CYS C C 175.847 0.05 1 388 . 35 ALA N N 122.705 0.05 1 389 . 35 ALA H H 8.861 0.02 1 390 . 35 ALA CA C 56.082 0.05 1 391 . 35 ALA HA H 4.040 0.02 1 392 . 35 ALA CB C 17.397 0.05 1 393 . 35 ALA HB H 1.449 0.02 1 394 . 35 ALA C C 179.757 0.05 1 395 . 36 GLY N N 103.213 0.05 1 396 . 36 GLY H H 8.040 0.02 1 397 . 36 GLY CA C 46.605 0.05 1 398 . 36 GLY HA2 H 3.936 0.02 2 399 . 36 GLY C C 176.829 0.05 1 400 . 37 LYS N N 121.518 0.05 1 401 . 37 LYS H H 7.711 0.02 1 402 . 37 LYS CA C 59.103 0.05 1 403 . 37 LYS HA H 4.161 0.02 1 404 . 37 LYS CB C 32.933 0.05 1 405 . 37 LYS HB2 H 1.866 0.02 2 406 . 37 LYS CG C 26.097 0.05 1 407 . 37 LYS HG2 H 1.618 0.02 2 408 . 37 LYS CD C 29.029 0.05 1 409 . 37 LYS HD2 H 1.518 0.02 2 410 . 37 LYS CE C 41.924 0.05 1 411 . 37 LYS HE2 H 3.010 0.02 2 412 . 37 LYS HE3 H 2.890 0.02 2 413 . 37 LYS C C 179.353 0.05 1 414 . 38 LEU N N 117.037 0.05 1 415 . 38 LEU H H 7.765 0.02 1 416 . 38 LEU CA C 56.859 0.05 1 417 . 38 LEU HA H 4.340 0.02 1 418 . 38 LEU CB C 42.255 0.05 1 419 . 38 LEU HB2 H 2.217 0.02 2 420 . 38 LEU HB3 H 1.696 0.02 2 421 . 38 LEU CG C 26.585 0.05 1 422 . 38 LEU HG H 2.205 0.02 1 423 . 38 LEU CD1 C 26.408 0.05 2 424 . 38 LEU HD1 H 1.137 0.02 2 425 . 38 LEU CD2 C 22.524 0.05 2 426 . 38 LEU HD2 H 1.097 0.02 2 427 . 38 LEU C C 178.420 0.05 1 428 . 39 THR N N 108.344 0.05 1 429 . 39 THR H H 7.689 0.02 1 430 . 39 THR CA C 63.229 0.05 1 431 . 39 THR HA H 4.119 0.02 1 432 . 39 THR CB C 69.132 0.05 1 433 . 39 THR HB H 4.262 0.02 1 434 . 39 THR CG2 C 21.902 0.05 1 435 . 39 THR HG2 H 1.071 0.02 1 436 . 39 THR C C 175.574 0.05 1 437 . 40 ALA N N 123.949 0.05 1 438 . 40 ALA H H 7.493 0.02 1 439 . 40 ALA CA C 52.819 0.05 1 440 . 40 ALA HA H 4.366 0.02 1 441 . 40 ALA CB C 19.416 0.05 1 442 . 40 ALA HB H 1.514 0.02 1 443 . 40 ALA C C 177.754 0.05 1 444 . 41 SER N N 112.726 0.05 1 445 . 41 SER H H 7.870 0.02 1 446 . 41 SER CA C 58.102 0.05 1 447 . 41 SER HA H 4.483 0.02 1 448 . 41 SER CB C 63.850 0.05 1 449 . 41 SER HB2 H 3.962 0.02 2 450 . 41 SER C C 174.175 0.05 1 451 . 42 ASN N N 121.525 0.05 1 452 . 42 ASN H H 8.661 0.02 1 453 . 42 ASN CA C 52.819 0.05 1 454 . 42 ASN HA H 4.952 0.02 1 455 . 42 ASN CB C 38.695 0.05 1 456 . 42 ASN HB2 H 2.927 0.02 2 457 . 42 ASN HB3 H 2.902 0.02 2 458 . 42 ASN ND2 N 112.846 0.05 1 459 . 42 ASN HD21 H 7.673 0.02 2 460 . 42 ASN HD22 H 7.006 0.02 2 461 . 42 ASN C C 175.087 0.05 1 462 . 43 SER N N 115.086 0.05 1 463 . 43 SER H H 8.202 0.02 1 464 . 43 SER CA C 57.636 0.05 1 465 . 43 SER HA H 4.653 0.02 1 466 . 43 SER CB C 64.782 0.05 1 467 . 43 SER HB2 H 4.158 0.02 2 468 . 43 SER HB3 H 3.962 0.02 2 469 . 43 SER C C 175.396 0.05 1 470 . 44 GLU N N 124.595 0.05 1 471 . 44 GLU H H 9.117 0.02 1 472 . 44 GLU CA C 58.723 0.05 1 473 . 44 GLU HA H 4.314 0.02 1 474 . 44 GLU CB C 30.189 0.05 1 475 . 44 GLU HB2 H 2.153 0.02 2 476 . 44 GLU CG C 36.196 0.05 1 477 . 44 GLU HG2 H 2.413 0.02 2 478 . 44 GLU HG3 H 2.361 0.02 2 479 . 44 GLU C C 177.751 0.05 1 480 . 45 ASN N N 117.073 0.05 1 481 . 45 ASN H H 8.585 0.02 1 482 . 45 ASN CA C 54.684 0.05 1 483 . 45 ASN HA H 4.705 0.02 1 484 . 45 ASN CB C 38.410 0.05 1 485 . 45 ASN HB2 H 2.940 0.02 2 486 . 45 ASN HB3 H 2.790 0.02 2 487 . 45 ASN ND2 N 113.213 0.05 1 488 . 45 ASN HD21 H 7.847 0.02 2 489 . 45 ASN HD22 H 7.026 0.02 2 490 . 45 ASN C C 176.794 0.05 1 491 . 46 SER N N 116.599 0.05 1 492 . 46 SER H H 7.935 0.02 1 493 . 46 SER CA C 61.520 0.05 1 494 . 46 SER HA H 4.275 0.02 1 495 . 46 SER CB C 62.918 0.05 1 496 . 46 SER HB2 H 3.975 0.02 2 497 . 46 SER C C 175.084 0.05 1 498 . 47 TYR N N 122.422 0.05 1 499 . 47 TYR H H 7.911 0.02 1 500 . 47 TYR CA C 62.340 0.05 1 501 . 47 TYR HA H 3.990 0.02 1 502 . 47 TYR CB C 38.252 0.05 1 503 . 47 TYR HB2 H 3.192 0.02 2 504 . 47 TYR HB3 H 3.080 0.02 2 505 . 47 TYR CD1 C 132.691 0.05 3 506 . 47 TYR HD1 H 7.036 0.02 3 507 . 47 TYR CE1 C 118.103 0.05 3 508 . 47 TYR HE1 H 6.647 0.02 3 509 . 47 TYR C C 176.501 0.05 1 510 . 48 ILE N N 118.295 0.05 1 511 . 48 ILE H H 7.925 0.02 1 512 . 48 ILE CA C 62.141 0.05 1 513 . 48 ILE HA H 3.454 0.02 1 514 . 48 ILE CB C 36.040 0.05 1 515 . 48 ILE HB H 1.983 0.02 1 516 . 48 ILE CG1 C 28.582 0.05 1 517 . 48 ILE HG12 H 1.623 0.02 2 518 . 48 ILE HG13 H 1.527 0.02 2 519 . 48 ILE CG2 C 17.552 0.05 1 520 . 48 ILE HG2 H 0.655 0.02 1 521 . 48 ILE CD1 C 10.716 0.05 1 522 . 48 ILE HD1 H 0.876 0.02 1 523 . 48 ILE C C 176.724 0.05 1 524 . 49 GLU N N 119.327 0.05 1 525 . 49 GLU H H 7.627 0.02 1 526 . 49 GLU CA C 59.189 0.05 1 527 . 49 GLU HA H 3.220 0.02 1 528 . 49 GLU CB C 29.264 0.05 1 529 . 49 GLU HB2 H 2.064 0.02 2 530 . 49 GLU HB3 H 1.898 0.02 2 531 . 49 GLU CG C 35.633 0.05 1 532 . 49 GLU HG2 H 2.462 0.02 2 533 . 49 GLU HG3 H 1.905 0.02 2 534 . 49 GLU C C 178.447 0.05 1 535 . 50 VAL N N 118.719 0.05 1 536 . 50 VAL H H 7.828 0.02 1 537 . 50 VAL CA C 67.113 0.05 1 538 . 50 VAL HA H 3.650 0.02 1 539 . 50 VAL CB C 31.069 0.05 1 540 . 50 VAL HB H 2.256 0.02 1 541 . 50 VAL CG1 C 25.476 0.05 2 542 . 50 VAL HG1 H 1.150 0.02 2 543 . 50 VAL CG2 C 22.524 0.05 2 544 . 50 VAL HG2 H 0.941 0.02 2 545 . 50 VAL C C 177.170 0.05 1 546 . 51 ILE N N 119.666 0.05 1 547 . 51 ILE H H 8.411 0.02 1 548 . 51 ILE CA C 62.763 0.05 1 549 . 51 ILE HA H 3.663 0.02 1 550 . 51 ILE CB C 34.745 0.05 1 551 . 51 ILE HB H 2.102 0.02 1 552 . 51 ILE CG1 C 26.746 0.05 1 553 . 51 ILE HG12 H 1.213 0.02 2 554 . 51 ILE HG13 H 0.890 0.02 2 555 . 51 ILE CG2 C 18.484 0.05 1 556 . 51 ILE HG2 H 0.785 0.02 1 557 . 51 ILE CD1 C 10.095 0.05 1 558 . 51 ILE HD1 H 0.498 0.02 1 559 . 51 ILE C C 179.749 0.05 1 560 . 52 SER N N 116.599 0.05 1 561 . 52 SER H H 8.241 0.02 1 562 . 52 SER CA C 62.207 0.05 1 563 . 52 SER HA H 4.138 0.02 1 564 . 52 SER CB C 62.507 0.05 1 565 . 52 SER HB2 H 3.921 0.02 2 566 . 52 SER C C 176.481 0.05 1 567 . 53 LEU N N 119.609 0.05 1 568 . 53 LEU H H 8.551 0.02 1 569 . 53 LEU CA C 57.946 0.05 1 570 . 53 LEU HA H 4.132 0.02 1 571 . 53 LEU CB C 43.498 0.05 1 572 . 53 LEU HB2 H 2.113 0.02 2 573 . 53 LEU HB3 H 1.280 0.02 2 574 . 53 LEU CG C 26.822 0.05 1 575 . 53 LEU HG H 1.983 0.02 1 576 . 53 LEU CD1 C 25.028 0.05 2 577 . 53 LEU HD1 H 0.949 0.02 2 578 . 53 LEU CD2 C 25.631 0.05 2 579 . 53 LEU HD2 H 0.889 0.02 2 580 . 53 LEU C C 182.009 0.05 1 581 . 54 LEU N N 118.917 0.05 1 582 . 54 LEU H H 9.085 0.02 1 583 . 54 LEU CA C 57.807 0.05 1 584 . 54 LEU HA H 4.135 0.02 1 585 . 54 LEU CB C 43.342 0.05 1 586 . 54 LEU HB2 H 2.061 0.02 2 587 . 54 LEU HB3 H 1.345 0.02 2 588 . 54 LEU CG C 26.810 0.05 1 589 . 54 LEU HG H 2.256 0.02 1 590 . 54 LEU CD1 C 26.563 0.05 2 591 . 54 LEU HD1 H 0.902 0.02 2 592 . 54 LEU CD2 C 23.764 0.05 2 593 . 54 LEU HD2 H 0.855 0.02 2 594 . 54 LEU C C 178.898 0.05 1 595 . 55 SER N N 114.775 0.05 1 596 . 55 SER H H 8.676 0.02 1 597 . 55 SER HA H 4.200 0.02 1 598 . 55 SER HB2 H 4.130 0.02 2 599 . 55 SER HB3 H 3.970 0.02 2 600 . 55 SER C C 177.602 0.05 1 601 . 56 ARG N N 121.489 0.05 1 602 . 56 ARG H H 8.769 0.02 1 603 . 56 ARG CA C 59.184 0.05 1 604 . 56 ARG HA H 4.194 0.02 1 605 . 56 ARG CB C 30.012 0.05 1 606 . 56 ARG HB2 H 2.024 0.02 2 607 . 56 ARG HG2 H 1.800 0.02 2 608 . 56 ARG CD C 43.345 0.05 1 609 . 56 ARG HD2 H 3.261 0.02 2 610 . 56 ARG HD3 H 3.204 0.02 2 611 . 56 ARG C C 179.371 0.05 1 612 . 57 GLY N N 109.503 0.05 1 613 . 57 GLY H H 8.597 0.02 1 614 . 57 GLY CA C 47.537 0.05 1 615 . 57 GLY HA2 H 4.301 0.02 2 616 . 57 GLY HA3 H 4.001 0.02 2 617 . 57 GLY C C 175.474 0.05 1 618 . 58 ILE N N 120.585 0.05 1 619 . 58 ILE H H 8.784 0.02 1 620 . 58 ILE CA C 66.180 0.05 1 621 . 58 ILE HA H 3.689 0.02 1 622 . 58 ILE CB C 37.403 0.05 1 623 . 58 ILE HB H 2.033 0.02 1 624 . 58 ILE CG1 C 30.860 0.05 1 625 . 58 ILE HG12 H 2.070 0.02 2 626 . 58 ILE CG2 C 16.931 0.05 1 627 . 58 ILE HG2 H 0.629 0.02 1 628 . 58 ILE CD1 C 14.134 0.05 1 629 . 58 ILE HD1 H 1.032 0.02 1 630 . 58 ILE C C 177.453 0.05 1 631 . 59 SER N N 112.992 0.05 1 632 . 59 SER H H 7.677 0.02 1 633 . 59 SER HA H 4.010 0.02 1 634 . 59 SER HB2 H 4.140 0.02 2 635 . 59 SER C C 176.022 0.05 1 636 . 60 SER N N 115.270 0.05 1 637 . 60 SER H H 8.293 0.02 1 638 . 60 SER CA C 61.403 0.05 1 639 . 60 SER HA H 4.268 0.02 1 640 . 60 SER CB C 62.636 0.05 1 641 . 60 SER HB2 H 4.163 0.02 2 642 . 60 SER C C 177.726 0.05 1 643 . 61 TYR N N 123.708 0.05 1 644 . 61 TYR H H 8.247 0.02 1 645 . 61 TYR CA C 62.455 0.05 1 646 . 61 TYR HA H 3.916 0.02 1 647 . 61 TYR CB C 39.049 0.05 1 648 . 61 TYR HB2 H 3.029 0.02 2 649 . 61 TYR CE1 C 118.090 0.05 3 650 . 61 TYR HE1 H 6.564 0.02 3 651 . 62 TYR HE1 H 6.730 0.02 3 652 . 63 LEU CA C 57.014 0.05 1 653 . 63 LEU HA H 4.080 0.02 1 654 . 63 LEU CB C 41.840 0.05 1 655 . 63 LEU HB2 H 1.970 0.02 2 656 . 63 LEU HB3 H 1.580 0.02 2 657 . 63 LEU CG C 26.914 0.05 1 658 . 63 LEU HG H 1.983 0.02 1 659 . 63 LEU CD1 C 22.565 0.05 2 660 . 63 LEU HD1 H 0.978 0.02 2 661 . 63 LEU CD2 C 25.165 0.05 2 662 . 63 LEU HD2 H 0.941 0.02 2 663 . 63 LEU C C 179.283 0.05 1 664 . 64 SER N N 111.892 0.05 1 665 . 64 SER H H 7.811 0.02 1 666 . 64 SER CA C 59.189 0.05 1 667 . 64 SER HA H 4.418 0.02 1 668 . 64 SER CB C 63.850 0.05 1 669 . 64 SER HB2 H 3.880 0.02 2 670 . 64 SER HB3 H 3.767 0.02 2 671 . 64 SER C C 174.596 0.05 1 672 . 65 HIS N N 119.737 0.05 1 673 . 65 HIS H H 7.515 0.02 1 674 . 65 HIS CA C 55.918 0.05 1 675 . 65 HIS HA H 4.615 0.02 1 676 . 65 HIS CB C 27.565 0.05 1 677 . 65 HIS HB2 H 3.342 0.02 2 678 . 65 HIS HB3 H 2.456 0.02 2 679 . 65 HIS CE1 C 135.809 0.05 1 680 . 65 HIS HE1 H 7.999 0.02 1 681 . 66 LYS N N 117.221 0.05 1 682 . 66 LYS H H 8.419 0.02 1 683 . 66 LYS CA C 56.765 0.05 1 684 . 66 LYS HA H 3.880 0.02 1 685 . 66 LYS CB C 30.130 0.05 1 686 . 66 LYS HB2 H 1.879 0.02 2 687 . 66 LYS CG C 25.009 0.05 1 688 . 66 LYS HG2 H 1.293 0.02 2 689 . 66 LYS CD C 29.052 0.05 1 690 . 66 LYS HD2 H 1.714 0.02 2 691 . 66 LYS HD3 H 1.644 0.02 2 692 . 66 LYS CE C 42.089 0.05 1 693 . 66 LYS HE2 H 2.980 0.02 2 694 . 67 ARG HA H 4.080 0.02 1 695 . 67 ARG HB2 H 1.900 0.02 2 696 . 67 ARG HB3 H 1.700 0.02 2 697 . 67 ARG HG2 H 1.340 0.02 2 698 . 67 ARG HG3 H 0.960 0.02 2 699 . 67 ARG CD C 43.342 0.05 1 700 . 67 ARG HD2 H 3.155 0.02 2 701 . 68 ILE C C 176.942 0.05 1 702 . 69 ILE N N 124.816 0.05 1 703 . 69 ILE H H 8.225 0.02 1 704 . 69 ILE CA C 60.277 0.05 1 705 . 69 ILE HA H 4.366 0.02 1 706 . 69 ILE CB C 38.371 0.05 1 707 . 69 ILE HB H 1.970 0.02 1 708 . 69 ILE CG1 C 26.785 0.05 1 709 . 69 ILE HG12 H 1.588 0.02 2 710 . 69 ILE HG13 H 1.236 0.02 2 711 . 69 ILE CG2 C 17.397 0.05 1 712 . 69 ILE HG2 H 0.941 0.02 1 713 . 69 ILE CD1 C 12.270 0.05 1 714 . 69 ILE HD1 H 0.902 0.02 1 715 . 70 PRO N N 123.322 0.05 1 716 . 70 PRO CA C 63.229 0.05 1 717 . 70 PRO HA H 4.548 0.02 1 718 . 70 PRO CB C 32.467 0.05 1 719 . 70 PRO HB2 H 2.582 0.02 2 720 . 70 PRO HB3 H 1.630 0.02 2 721 . 70 PRO CG C 28.427 0.05 1 722 . 70 PRO HG2 H 1.631 0.02 2 723 . 70 PRO HG3 H 1.940 0.02 2 724 . 70 PRO CD C 51.576 0.05 1 725 . 70 PRO HD2 H 4.001 0.02 2 726 . 70 PRO HD3 H 3.182 0.02 2 727 . 70 PRO C C 178.045 0.05 1 728 . 71 SER N N 123.299 0.05 1 729 . 71 SER H H 9.354 0.02 1 730 . 71 SER CA C 62.452 0.05 1 731 . 71 SER HA H 4.040 0.02 1 732 . 71 SER HB2 H 4.150 0.02 2 733 . 71 SER C C 176.618 0.05 1 734 . 72 SER N N 116.994 0.05 1 735 . 72 SER H H 8.792 0.02 1 736 . 72 SER CA C 61.054 0.05 1 737 . 72 SER HA H 4.171 0.02 1 738 . 72 SER CB C 61.215 0.05 1 739 . 72 SER HB2 H 4.040 0.02 2 740 . 72 SER HB3 H 3.714 0.02 2 741 . 72 SER C C 177.576 0.05 1 742 . 73 MET N N 118.097 0.05 1 743 . 73 MET H H 7.231 0.02 1 744 . 73 MET CA C 54.690 0.05 1 745 . 73 MET HA H 4.752 0.02 1 746 . 73 MET CB C 30.675 0.05 1 747 . 73 MET HB2 H 1.880 0.02 2 748 . 73 MET HB3 H 2.050 0.02 2 749 . 73 MET CG C 31.951 0.05 1 750 . 73 MET HG2 H 2.549 0.02 2 751 . 73 MET HG3 H 2.455 0.02 2 752 . 73 MET CE C 15.843 0.05 1 753 . 73 MET HE H 1.866 0.02 1 754 . 74 LEU CA C 57.945 0.05 1 755 . 74 LEU HA H 4.102 0.02 1 756 . 74 LEU CB C 40.701 0.05 1 757 . 74 LEU HB2 H 1.918 0.02 2 758 . 74 LEU HB3 H 1.592 0.02 2 759 . 74 LEU CG C 26.718 0.05 1 760 . 74 LEU HG H 1.553 0.02 1 761 . 74 LEU CD1 C 23.639 0.05 2 762 . 74 LEU HD1 H 0.766 0.02 2 763 . 74 LEU CD2 C 24.077 0.05 2 764 . 74 LEU HD2 H 0.720 0.02 2 765 . 74 LEU C C 179.594 0.05 1 766 . 75 THR N N 117.069 0.05 1 767 . 75 THR H H 8.599 0.02 1 768 . 75 THR CA C 66.647 0.05 1 769 . 75 THR HA H 3.962 0.02 1 770 . 75 THR CB C 68.666 0.05 1 771 . 75 THR HB H 4.236 0.02 1 772 . 75 THR CG2 C 21.747 0.05 1 773 . 75 THR HG2 H 1.267 0.02 1 774 . 75 THR C C 176.439 0.05 1 775 . 76 ILE N N 120.754 0.05 1 776 . 76 ILE H H 6.872 0.02 1 777 . 76 ILE CA C 64.938 0.05 1 778 . 76 ILE HA H 3.780 0.02 1 779 . 76 ILE CB C 38.353 0.05 1 780 . 76 ILE HB H 2.043 0.02 1 781 . 76 ILE CG1 C 29.566 0.05 1 782 . 76 ILE HG12 H 1.940 0.02 2 783 . 76 ILE HG13 H 1.023 0.02 2 784 . 76 ILE CG2 C 17.611 0.05 1 785 . 76 ILE HG2 H 0.939 0.02 1 786 . 76 ILE CD1 C 13.734 0.05 1 787 . 76 ILE HD1 H 0.933 0.02 1 788 . 76 ILE C C 176.984 0.05 1 789 . 77 TYR N N 119.929 0.05 1 790 . 77 TYR H H 8.190 0.02 1 791 . 77 TYR CA C 62.517 0.05 1 792 . 77 TYR HA H 3.966 0.02 1 793 . 77 TYR CB C 39.345 0.05 1 794 . 77 TYR HB2 H 3.258 0.02 2 795 . 77 TYR HB3 H 3.156 0.02 2 796 . 77 TYR CD1 C 132.274 0.05 3 797 . 77 TYR HD1 H 6.943 0.02 3 798 . 77 TYR CE1 C 118.514 0.05 3 799 . 77 TYR HE1 H 6.941 0.02 3 800 . 77 TYR C C 177.285 0.05 1 801 . 78 THR N N 113.842 0.05 1 802 . 78 THR H H 9.153 0.02 1 803 . 78 THR CA C 66.180 0.05 1 804 . 78 THR HA H 3.897 0.02 1 805 . 78 THR CB C 68.666 0.05 1 806 . 78 THR HB H 4.327 0.02 1 807 . 78 THR CG2 C 21.747 0.05 1 808 . 78 THR HG2 H 1.358 0.02 1 809 . 78 THR C C 176.799 0.05 1 810 . 79 GLN N N 123.369 0.05 1 811 . 79 GLN H H 7.890 0.02 1 812 . 79 GLN CA C 58.723 0.05 1 813 . 79 GLN HA H 3.975 0.02 1 814 . 79 GLN CB C 27.651 0.05 1 815 . 79 GLN HB2 H 2.282 0.02 2 816 . 79 GLN CG C 33.244 0.05 1 817 . 79 GLN HG2 H 2.413 0.02 2 818 . 79 GLN NE2 N 114.577 0.05 1 819 . 79 GLN HE21 H 7.741 0.02 2 820 . 79 GLN HE22 H 6.701 0.02 2 821 . 79 GLN C C 177.788 0.05 1 822 . 80 ILE N N 119.949 0.05 1 823 . 80 ILE H H 7.919 0.02 1 824 . 80 ILE CA C 65.714 0.05 1 825 . 80 ILE HA H 3.767 0.02 1 826 . 80 ILE CB C 37.716 0.05 1 827 . 80 ILE HB H 1.861 0.02 1 828 . 80 ILE CG1 C 28.749 0.05 1 829 . 80 ILE HG12 H 1.970 0.02 2 830 . 80 ILE HG13 H 1.027 0.02 2 831 . 80 ILE CG2 C 17.075 0.05 1 832 . 80 ILE HG2 H 0.771 0.02 1 833 . 80 ILE CD1 C 14.911 0.05 1 834 . 80 ILE HD1 H 0.850 0.02 1 835 . 80 ILE C C 177.648 0.05 1 836 . 81 GLN N N 116.118 0.05 1 837 . 81 GLN H H 7.871 0.02 1 838 . 81 GLN CA C 58.723 0.05 1 839 . 81 GLN HA H 3.767 0.02 1 840 . 81 GLN CB C 27.961 0.05 1 841 . 81 GLN HB2 H 2.035 0.02 2 842 . 81 GLN CG C 33.545 0.05 1 843 . 81 GLN HG2 H 2.129 0.02 2 844 . 81 GLN HG3 H 1.892 0.02 2 845 . 81 GLN NE2 N 110.985 0.05 1 846 . 81 GLN HE21 H 6.133 0.02 2 847 . 81 GLN HE22 H 6.170 0.02 2 848 . 81 GLN C C 179.328 0.05 1 849 . 82 LYS N N 121.404 0.05 1 850 . 82 LYS H H 8.169 0.02 1 851 . 82 LYS CA C 59.811 0.05 1 852 . 82 LYS HA H 4.005 0.02 1 853 . 82 LYS CB C 32.525 0.05 1 854 . 82 LYS HB2 H 1.977 0.02 2 855 . 82 LYS HB3 H 1.928 0.02 2 856 . 82 LYS CG C 25.301 0.05 1 857 . 82 LYS HG2 H 1.629 0.02 2 858 . 82 LYS HG3 H 1.439 0.02 2 859 . 82 LYS CD C 29.054 0.05 1 860 . 82 LYS HD2 H 1.693 0.02 2 861 . 82 LYS CE C 41.923 0.05 1 862 . 82 LYS HE2 H 2.970 0.02 2 863 . 82 LYS C C 178.394 0.05 1 864 . 83 ASP N N 121.051 0.05 1 865 . 83 ASP H H 8.329 0.02 1 866 . 83 ASP CA C 56.703 0.05 1 867 . 83 ASP HA H 4.965 0.02 1 868 . 83 ASP CB C 40.018 0.05 1 869 . 83 ASP HB2 H 3.066 0.02 2 870 . 83 ASP HB3 H 2.569 0.02 2 871 . 83 ASP C C 179.281 0.05 1 872 . 84 ILE N N 122.026 0.05 1 873 . 84 ILE H H 8.393 0.02 1 874 . 84 ILE CA C 65.092 0.05 1 875 . 84 ILE HA H 3.936 0.02 1 876 . 84 ILE CB C 38.241 0.05 1 877 . 84 ILE HB H 1.925 0.02 1 878 . 84 ILE CG1 C 30.061 0.05 1 879 . 84 ILE HG12 H 1.871 0.02 2 880 . 84 ILE HG13 H 0.707 0.02 2 881 . 84 ILE CG2 C 16.931 0.05 1 882 . 84 ILE HG2 H 0.902 0.02 1 883 . 84 ILE CD1 C 13.513 0.05 1 884 . 84 ILE HD1 H 0.668 0.02 1 885 . 84 ILE C C 179.416 0.05 1 886 . 85 LYS N N 121.687 0.05 1 887 . 85 LYS H H 8.046 0.02 1 888 . 85 LYS CA C 59.024 0.05 1 889 . 85 LYS HA H 4.153 0.02 1 890 . 85 LYS CB C 32.311 0.05 1 891 . 85 LYS HB2 H 1.983 0.02 2 892 . 85 LYS CG C 25.009 0.05 1 893 . 85 LYS HG2 H 1.592 0.02 2 894 . 85 LYS HG3 H 1.527 0.02 2 895 . 85 LYS CD C 29.054 0.05 1 896 . 85 LYS HD2 H 1.739 0.02 2 897 . 85 LYS CE C 41.789 0.05 1 898 . 85 LYS HE2 H 3.012 0.02 2 899 . 85 LYS C C 178.401 0.05 1 900 . 86 ASN N N 113.899 0.05 1 901 . 86 ASN H H 8.342 0.02 1 902 . 86 ASN CA C 52.819 0.05 1 903 . 86 ASN HA H 4.796 0.02 1 904 . 86 ASN CB C 38.436 0.05 1 905 . 86 ASN HB2 H 3.103 0.02 2 906 . 86 ASN HB3 H 2.921 0.02 2 907 . 86 ASN ND2 N 109.694 0.05 1 908 . 86 ASN HD21 H 7.499 0.02 2 909 . 86 ASN HD22 H 6.889 0.02 2 910 . 86 ASN C C 176.432 0.05 1 911 . 87 GLY N N 107.312 0.05 1 912 . 87 GLY H H 7.673 0.02 1 913 . 87 GLY CA C 45.828 0.05 1 914 . 87 GLY HA2 H 4.301 0.02 2 915 . 87 GLY HA3 H 4.040 0.02 2 916 . 87 GLY C C 174.904 0.05 1 917 . 88 ASN N N 120.203 0.05 1 918 . 88 ASN H H 8.832 0.02 1 919 . 88 ASN CA C 54.651 0.05 1 920 . 88 ASN HA H 4.668 0.02 1 921 . 88 ASN CB C 38.620 0.05 1 922 . 88 ASN HB2 H 2.871 0.02 2 923 . 88 ASN ND2 N 112.188 0.05 1 924 . 88 ASN HD21 H 7.711 0.02 2 925 . 88 ASN HD22 H 7.090 0.02 2 926 . 88 ASN C C 176.072 0.05 1 927 . 89 ILE N N 118.676 0.05 1 928 . 89 ILE H H 7.550 0.02 1 929 . 89 ILE CA C 60.121 0.05 1 930 . 89 ILE HA H 4.210 0.02 1 931 . 89 ILE CB C 40.701 0.05 1 932 . 89 ILE HB H 1.436 0.02 1 933 . 89 ILE CG1 C 29.234 0.05 1 934 . 89 ILE HG12 H 1.663 0.02 2 935 . 89 ILE HG13 H 1.190 0.02 2 936 . 89 ILE CG2 C 17.397 0.05 1 937 . 89 ILE HG2 H 0.772 0.02 1 938 . 89 ILE CD1 C 15.377 0.05 1 939 . 89 ILE HD1 H 1.045 0.02 1 940 . 89 ILE C C 174.094 0.05 1 941 . 90 ASP N N 126.451 0.05 1 942 . 90 ASP H H 8.669 0.02 1 943 . 90 ASP CA C 53.386 0.05 1 944 . 90 ASP HA H 4.721 0.02 1 945 . 90 ASP CB C 40.748 0.05 1 946 . 90 ASP HB2 H 3.008 0.02 2 947 . 90 ASP HB3 H 2.728 0.02 2 948 . 90 ASP C C 176.517 0.05 1 949 . 91 THR N N 120.500 0.05 1 950 . 91 THR H H 8.511 0.02 1 951 . 91 THR CA C 65.248 0.05 1 952 . 91 THR HA H 3.936 0.02 1 953 . 91 THR CB C 68.200 0.05 1 954 . 91 THR HB H 4.405 0.02 1 955 . 91 THR CG2 C 23.145 0.05 1 956 . 91 THR HG2 H 1.436 0.02 1 957 . 91 THR C C 177.116 0.05 1 958 . 92 GLU N N 124.302 0.05 1 959 . 92 GLU H H 8.470 0.02 1 960 . 92 GLU CA C 58.863 0.05 1 961 . 92 GLU HA H 4.383 0.02 1 962 . 92 GLU CB C 29.019 0.05 1 963 . 92 GLU HB2 H 2.275 0.02 2 964 . 92 GLU HB3 H 2.202 0.02 2 965 . 92 GLU CG C 36.063 0.05 1 966 . 92 GLU HG2 H 2.404 0.02 2 967 . 92 GLU C C 179.095 0.05 1 968 . 93 LYS N N 120.655 0.05 1 969 . 93 LYS H H 7.821 0.02 1 970 . 93 LYS CA C 59.655 0.05 1 971 . 93 LYS HA H 4.054 0.02 1 972 . 93 LYS CB C 32.666 0.05 1 973 . 93 LYS HB2 H 1.978 0.02 2 974 . 93 LYS HB3 H 1.927 0.02 2 975 . 93 LYS CG C 26.408 0.05 1 976 . 93 LYS HG2 H 1.683 0.02 2 977 . 93 LYS HG3 H 1.462 0.02 2 978 . 93 LYS CD C 29.360 0.05 1 979 . 93 LYS HD2 H 1.827 0.02 2 980 . 93 LYS HD3 H 1.720 0.02 2 981 . 93 LYS CE C 41.789 0.05 1 982 . 93 LYS HE2 H 3.077 0.02 2 983 . 94 LEU N N 121.127 0.05 1 984 . 94 LEU H H 8.015 0.02 1 985 . 94 LEU CA C 58.202 0.05 1 986 . 94 LEU HA H 4.173 0.02 1 987 . 94 LEU CB C 42.410 0.05 1 988 . 94 LEU HB2 H 1.996 0.02 2 989 . 94 LEU HB3 H 1.410 0.02 2 990 . 94 LEU CG C 27.160 0.05 1 991 . 94 LEU HG H 1.628 0.02 1 992 . 94 LEU CD1 C 23.773 0.05 2 993 . 94 LEU HD1 H 0.976 0.02 2 994 . 94 LEU CD2 C 25.820 0.05 2 995 . 94 LEU HD2 H 0.888 0.02 2 996 . 94 LEU C C 177.288 0.05 1 997 . 95 ARG N N 119.284 0.05 1 998 . 95 ARG H H 8.254 0.02 1 999 . 95 ARG CA C 59.063 0.05 1 1000 . 95 ARG HA H 4.233 0.02 1 1001 . 95 ARG CB C 30.098 0.05 1 1002 . 95 ARG HB2 H 2.058 0.02 2 1003 . 95 ARG CG C 27.185 0.05 1 1004 . 95 ARG HG2 H 1.814 0.02 2 1005 . 95 ARG HG3 H 1.723 0.02 2 1006 . 95 ARG CD C 43.031 0.05 1 1007 . 95 ARG HD2 H 3.402 0.02 2 1008 . 95 ARG HD3 H 3.272 0.02 2 1009 . 95 ARG C C 178.676 0.05 1 1010 . 96 LYS N N 117.574 0.05 1 1011 . 96 LYS H H 8.273 0.02 1 1012 . 96 LYS CA C 59.661 0.05 1 1013 . 96 LYS HA H 3.963 0.02 1 1014 . 96 LYS CB C 32.666 0.05 1 1015 . 96 LYS HB2 H 1.937 0.02 2 1016 . 96 LYS CG C 25.398 0.05 1 1017 . 96 LYS HG2 H 1.762 0.02 2 1018 . 96 LYS HG3 H 1.449 0.02 2 1019 . 96 LYS CD C 29.541 0.05 1 1020 . 96 LYS HD2 H 1.711 0.02 2 1021 . 96 LYS CE C 41.626 0.05 1 1022 . 96 LYS HE2 H 2.969 0.02 2 1023 . 97 TYR N N 121.291 0.05 1 1024 . 97 TYR H H 8.014 0.02 1 1025 . 97 TYR CA C 61.280 0.05 1 1026 . 97 TYR HA H 4.256 0.02 1 1027 . 97 TYR CB C 38.429 0.05 1 1028 . 97 TYR HB2 H 3.296 0.02 2 1029 . 97 TYR HB3 H 3.221 0.02 2 1030 . 97 TYR CD1 C 133.005 0.05 3 1031 . 97 TYR HD1 H 7.087 0.02 3 1032 . 97 TYR CE1 C 118.579 0.05 3 1033 . 97 TYR HE1 H 6.832 0.02 3 1034 . 97 TYR C C 176.605 0.05 1 1035 . 98 GLU N N 118.356 0.05 1 1036 . 98 GLU H H 8.280 0.02 1 1037 . 98 GLU CA C 60.432 0.05 1 1038 . 98 GLU HA H 3.585 0.02 1 1039 . 98 GLU CB C 28.854 0.05 1 1040 . 98 GLU HB2 H 2.395 0.02 2 1041 . 98 GLU HB3 H 1.938 0.02 2 1042 . 98 GLU CG C 37.935 0.05 1 1043 . 98 GLU HG2 H 3.150 0.02 2 1044 . 98 GLU HG3 H 2.204 0.02 2 1045 . 98 GLU C C 179.337 0.05 1 1046 . 99 ILE N N 119.821 0.05 1 1047 . 99 ILE H H 8.701 0.02 1 1048 . 99 ILE CA C 64.627 0.05 1 1049 . 99 ILE HA H 3.871 0.02 1 1050 . 99 ILE CB C 38.074 0.05 1 1051 . 99 ILE HB H 1.893 0.02 1 1052 . 99 ILE CG1 C 29.233 0.05 1 1053 . 99 ILE HG12 H 1.827 0.02 2 1054 . 99 ILE HG13 H 1.228 0.02 2 1055 . 99 ILE CG2 C 16.931 0.05 1 1056 . 99 ILE HG2 H 0.954 0.02 1 1057 . 99 ILE CD1 C 13.513 0.05 1 1058 . 99 ILE HD1 H 0.902 0.02 1 1059 . 99 ILE C C 180.410 0.05 1 1060 . 100 ALA N N 124.161 0.05 1 1061 . 100 ALA H H 7.868 0.02 1 1062 . 100 ALA CA C 54.684 0.05 1 1063 . 100 ALA HA H 4.158 0.02 1 1064 . 100 ALA CB C 17.707 0.05 1 1065 . 100 ALA HB H 1.527 0.02 1 1066 . 100 ALA C C 179.564 0.05 1 1067 . 101 LYS N N 115.468 0.05 1 1068 . 101 LYS H H 7.482 0.02 1 1069 . 101 LYS CA C 54.528 0.05 1 1070 . 101 LYS HA H 4.249 0.02 1 1071 . 101 LYS CB C 32.149 0.05 1 1072 . 101 LYS HB2 H 1.808 0.02 2 1073 . 101 LYS HB3 H 1.540 0.02 2 1074 . 101 LYS CG C 23.922 0.05 1 1075 . 101 LYS HG2 H 1.163 0.02 2 1076 . 101 LYS CD C 27.961 0.05 1 1077 . 101 LYS HD2 H 1.501 0.02 2 1078 . 101 LYS CE C 41.827 0.05 1 1079 . 101 LYS HE2 H 3.006 0.02 2 1080 . 101 LYS HE3 H 2.901 0.02 2 1081 . 101 LYS C C 176.703 0.05 1 1082 . 102 GLY N N 109.150 0.05 1 1083 . 102 GLY H H 7.936 0.02 1 1084 . 102 GLY CA C 45.830 0.05 1 1085 . 102 GLY HA2 H 4.020 0.02 2 1086 . 102 GLY HA3 H 3.858 0.02 2 1087 . 102 GLY C C 174.930 0.05 1 1088 . 103 LEU N N 119.895 0.05 1 1089 . 103 LEU H H 8.021 0.02 1 1090 . 103 LEU CA C 53.907 0.05 1 1091 . 103 LEU HA H 4.379 0.02 1 1092 . 103 LEU CB C 41.810 0.05 1 1093 . 103 LEU HB2 H 1.605 0.02 2 1094 . 103 LEU HB3 H 1.306 0.02 2 1095 . 103 LEU CG C 25.964 0.05 1 1096 . 103 LEU HG H 1.510 0.02 1 1097 . 103 LEU CD1 C 25.692 0.05 2 1098 . 103 LEU HD1 H 0.869 0.02 2 1099 . 103 LEU CD2 C 22.213 0.05 2 1100 . 103 LEU HD2 H 0.837 0.02 2 1101 . 103 LEU C C 176.839 0.05 1 1102 . 104 MET N N 120.980 0.05 1 1103 . 104 MET H H 8.465 0.02 1 1104 . 104 MET CA C 54.684 0.05 1 1105 . 104 MET HA H 4.509 0.02 1 1106 . 104 MET CB C 32.933 0.05 1 1107 . 104 MET HB2 H 2.139 0.02 2 1108 . 104 MET HB3 H 2.035 0.02 2 1109 . 104 MET CG C 32.156 0.05 1 1110 . 104 MET HG2 H 2.686 0.02 2 1111 . 104 MET HG3 H 2.556 0.02 2 1112 . 104 MET CE C 17.086 0.05 1 1113 . 104 MET HE H 2.126 0.02 1 1114 . 104 MET C C 176.651 0.05 1 1115 . 105 SER N N 117.991 0.05 1 1116 . 105 SER H H 8.479 0.02 1 1117 . 105 SER CA C 58.723 0.05 1 1118 . 105 SER HA H 4.418 0.02 1 1119 . 105 SER CB C 63.228 0.05 1 1120 . 105 SER HB2 H 3.871 0.02 2 1121 . 105 SER HB3 H 3.844 0.02 2 1122 . 105 SER C C 174.179 0.05 1 1123 . 106 VAL N N 123.002 0.05 1 1124 . 106 VAL H H 8.336 0.02 1 1125 . 106 VAL CA C 58.878 0.05 1 1126 . 106 VAL HA H 4.587 0.02 1 1127 . 106 VAL CB C 33.244 0.05 1 1128 . 106 VAL HB H 2.126 0.02 1 1129 . 106 VAL CG1 C 21.281 0.05 2 1130 . 106 VAL HG1 H 0.980 0.02 2 1131 . 106 VAL CG2 C 19.727 0.05 2 1132 . 106 VAL HG2 H 0.902 0.02 2 1133 . 107 PRO CA C 62.763 0.05 1 1134 . 107 PRO HA H 4.418 0.02 1 1135 . 107 PRO CB C 32.156 0.05 1 1136 . 107 PRO HB2 H 2.295 0.02 2 1137 . 107 PRO HB3 H 1.840 0.02 2 1138 . 107 PRO CG C 27.395 0.05 1 1139 . 107 PRO HG2 H 1.969 0.02 2 1140 . 107 PRO CD C 50.800 0.05 1 1141 . 107 PRO HD2 H 3.793 0.02 2 1142 . 107 PRO HD3 H 3.676 0.02 2 1143 . 107 PRO C C 176.354 0.05 1 1144 . 108 TYR N N 120.463 0.05 1 1145 . 108 TYR H H 8.147 0.02 1 1146 . 108 TYR CA C 57.344 0.05 1 1147 . 108 TYR HA H 4.567 0.02 1 1148 . 108 TYR CB C 38.526 0.05 1 1149 . 108 TYR HB2 H 2.934 0.02 2 1150 . 108 TYR HB3 H 2.855 0.02 2 1151 . 108 TYR CD1 C 132.525 0.05 3 1152 . 108 TYR HD1 H 7.055 0.02 3 1153 . 108 TYR CE1 C 118.052 0.05 3 1154 . 108 TYR HE1 H 6.752 0.02 3 1155 . 108 TYR C C 179.533 0.05 1 1156 . 109 ILE N N 120.457 0.05 1 1157 . 109 ILE H H 7.634 0.02 1 1158 . 109 ILE CA C 60.506 0.05 1 1159 . 109 ILE HA H 4.084 0.02 1 1160 . 109 ILE CB C 39.147 0.05 1 1161 . 109 ILE HB H 1.488 0.02 1 1162 . 109 ILE CG1 C 26.747 0.05 1 1163 . 109 ILE HG12 H 1.200 0.02 2 1164 . 109 ILE HG13 H 0.828 0.02 2 1165 . 109 ILE CG2 C 17.552 0.05 1 1166 . 109 ILE HG2 H 0.485 0.02 1 1167 . 109 ILE CD1 C 13.202 0.05 1 1168 . 109 ILE HD1 H 0.420 0.02 1 1169 . 109 ILE C C 174.546 0.05 1 1170 . 110 TYR N N 124.062 0.05 1 1171 . 110 TYR H H 8.131 0.02 1 1172 . 110 TYR CA C 57.418 0.05 1 1173 . 110 TYR HA H 4.589 0.02 1 1174 . 110 TYR CB C 38.972 0.05 1 1175 . 110 TYR HB2 H 3.060 0.02 2 1176 . 110 TYR HB3 H 2.850 0.02 2 1177 . 110 TYR CD1 C 133.250 0.05 3 1178 . 110 TYR HD1 H 7.153 0.02 3 1179 . 110 TYR CE1 C 117.988 0.05 3 1180 . 110 TYR HE1 H 6.833 0.02 3 1181 . 110 TYR C C 174.474 0.05 1 1182 . 111 PHE N N 127.468 0.05 1 1183 . 111 PHE H H 7.885 0.02 1 1184 . 111 PHE CA C 59.035 0.05 1 1185 . 111 PHE HA H 4.424 0.02 1 1186 . 111 PHE CB C 40.390 0.05 1 1187 . 111 PHE HB2 H 3.181 0.02 2 1188 . 111 PHE HB3 H 2.895 0.02 2 1189 . 111 PHE CD1 C 131.818 0.05 3 1190 . 111 PHE HD1 H 7.088 0.02 3 1191 . 111 PHE CE1 C 130.700 0.05 3 1192 . 111 PHE HE1 H 6.892 0.02 3 stop_ save_ ######################## # Coupling constants # ######################## save_J_HNHA _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name imB2 _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 4 LYS H 4 LYS HA 4.2 . . 0.3 2 3JHNHA 5 SER H 5 SER HA 5.1 . . 0.3 3 3JHNHA 7 THR H 7 THR HA 4.7 . . 0.3 4 3JHNHA 8 LEU H 8 LEU HA 4.2 . . 0.3 5 3JHNHA 9 TYR H 9 TYR HA 3.5 . . 0.3 6 3JHNHA 10 LEU H 10 LEU HA 4.7 . . 0.3 7 3JHNHA 11 ASN H 11 ASN HA 4.9 . . 0.3 8 3JHNHA 12 LEU H 12 LEU HA 5.0 . . 0.3 9 3JHNHA 13 SER H 13 SER HA 4.2 . . 0.3 10 3JHNHA 15 ALA H 15 ALA HA 4.0 . . 0.3 11 3JHNHA 16 TYR H 16 TYR HA 3.7 . . 0.3 12 3JHNHA 18 ASP H 18 ASP HA 4.7 . . 0.3 13 3JHNHA 20 GLU H 20 GLU HA 7.6 . . 0.3 14 3JHNHA 21 VAL H 21 VAL HA 8.9 . . 0.3 15 3JHNHA 23 ALA H 23 ALA HA 5.8 . . 0.3 16 3JHNHA 24 ASN H 24 ASN HA 7.4 . . 0.3 17 3JHNHA 26 PHE H 26 PHE HA 4.7 . . 0.3 18 3JHNHA 28 SER H 28 SER HA 4.8 . . 0.3 19 3JHNHA 30 LEU H 30 LEU HA 3.9 . . 0.3 20 3JHNHA 32 VAL H 32 VAL HA 4.6 . . 0.3 21 3JHNHA 33 GLN H 33 GLN HA 3.7 . . 0.3 22 3JHNHA 34 CYS H 34 CYS HA 4.9 . . 0.3 23 3JHNHA 35 ALA H 35 ALA HA 4.4 . . 0.3 24 3JHNHA 37 LYS H 37 LYS HA 5.8 . . 0.3 25 3JHNHA 38 LEU H 38 LEU HA 6.0 . . 0.3 26 3JHNHA 39 THR H 39 THR HA 6.3 . . 0.3 27 3JHNHA 40 ALA H 40 ALA HA 7.1 . . 0.3 28 3JHNHA 41 SER H 41 SER HA 4.8 . . 0.3 29 3JHNHA 42 ASN H 42 ASN HA 7.8 . . 0.3 30 3JHNHA 43 SER H 43 SER HA 6.2 . . 0.3 31 3JHNHA 44 GLU H 44 GLU HA 5.7 . . 0.3 32 3JHNHA 46 SER H 46 SER HA 4.5 . . 0.3 33 3JHNHA 47 TYR H 47 TYR HA 3.7 . . 0.3 34 3JHNHA 48 ILE H 48 ILE HA 5.0 . . 0.3 35 3JHNHA 49 GLU H 49 GLU HA 3.4 . . 0.3 36 3JHNHA 50 VAL H 50 VAL HA 4.9 . . 0.3 37 3JHNHA 52 SER H 52 SER HA 3.6 . . 0.3 38 3JHNHA 54 LEU H 54 LEU HA 4.2 . . 0.3 39 3JHNHA 55 SER H 55 SER HA 4.6 . . 0.3 40 3JHNHA 60 SER H 60 SER HA 4.0 . . 0.3 41 3JHNHA 61 TYR H 61 TYR HA 3.3 . . 0.3 42 3JHNHA 64 SER H 64 SER HA 8.1 . . 0.3 43 3JHNHA 65 HIS H 65 HIS HA 10.3 . . 0.3 44 3JHNHA 72 SER H 72 SER HA 2.7 . . 0.3 45 3JHNHA 78 THR H 78 THR HA 5.1 . . 0.3 46 3JHNHA 79 GLN H 79 GLN HA 5.4 . . 0.3 47 3JHNHA 80 ILE H 80 ILE HA 3.9 . . 0.3 48 3JHNHA 81 GLN H 81 GLN HA 5.8 . . 0.3 49 3JHNHA 82 LYS H 82 LYS HA 4.1 . . 0.3 50 3JHNHA 83 ASP H 83 ASP HA 4.4 . . 0.3 51 3JHNHA 84 ILE H 84 ILE HA 5.1 . . 0.3 52 3JHNHA 85 LYS H 85 LYS HA 4.0 . . 0.3 53 3JHNHA 86 ASN H 86 ASN HA 7.6 . . 0.3 54 3JHNHA 88 ASN H 88 ASN HA 6.7 . . 0.3 55 3JHNHA 89 ILE H 89 ILE HA 11.4 . . 0.3 56 3JHNHA 90 ASP H 90 ASP HA 6.1 . . 0.3 57 3JHNHA 91 THR H 91 THR HA 4.8 . . 0.3 58 3JHNHA 92 GLU H 92 GLU HA 6.4 . . 0.3 59 3JHNHA 93 LYS H 93 LYS HA 5.9 . . 0.3 60 3JHNHA 95 ARG H 95 ARG HA 4.1 . . 0.3 61 3JHNHA 96 LYS H 96 LYS HA 4.0 . . 0.3 62 3JHNHA 98 GLU H 98 GLU HA 5.5 . . 0.3 63 3JHNHA 99 ILE H 99 ILE HA 5.0 . . 0.3 64 3JHNHA 100 ALA H 100 ALA HA 5.0 . . 0.3 65 3JHNHA 101 LYS H 101 LYS HA 8.0 . . 0.3 66 3JHNHA 103 LEU H 103 LEU HA 8.0 . . 0.3 67 3JHNHA 104 MET H 104 MET HA 6.9 . . 0.3 68 3JHNHA 105 SER H 105 SER HA 4.9 . . 0.3 69 3JHNHA 106 VAL H 106 VAL HA 7.0 . . 0.3 70 3JHNHA 108 TYR H 108 TYR HA 7.8 . . 0.3 71 3JHNHA 110 TYR H 110 TYR HA 9.0 . . 0.3 stop_ save_