data_5189 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of rabbit apo-S100A11 ; _BMRB_accession_number 5189 _BMRB_flat_file_name bmr5189.str _Entry_type original _Submission_date 2001-10-23 _Accession_date 2001-10-23 _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 Rintala Anne C. . 2 Schonekess Brett O. . 3 Walsh Michael P. . 4 Shaw Gary S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 584 "13C chemical shifts" 430 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-05-07 original author . stop_ _Original_release_date 2002-05-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Letter to the Editor: 1H, 15N and 13C Resonance Assignments of Rabbit Apo-S100A11' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21880668 _PubMed_ID 11883784 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rintala Anne C. . 2 Schonekess Brett O. . 3 Walsh Michael P. . 4 Shaw Gary S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 22 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 191 _Page_last 192 _Year 2002 _Details . loop_ _Keyword apo-S100A11 'resonance assignments' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR. 1995 Nov;6(3):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_reference_2 _Saveframe_category citation _Citation_full ; Garrett, D.S., Powers, R., Gronenborn, A.M. and Clore, G.M. (1991) J. Magn. Reson., 95, 214-220. ; _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_S100A11 _Saveframe_category molecular_system _Mol_system_name 'S100A11 homodimer' _Abbreviation_common S100A11 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A11 subunit A' $S100A11 'S100A11 subunit B' $S100A11 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'calcium-binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A11 _Abbreviation_common S100A11 _Molecular_mass 11298.57 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MSRPTETERCIESLIAVFQK YAGKDGHSVTLSKTEFLSFM NTELAAFTKNQKDPGVLDRM MKKLDLNSDGQLDFQEFLNL IGGLAVACHESFVKAAPPQK RF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 ARG 4 3 PRO 5 4 THR 6 5 GLU 7 6 THR 8 7 GLU 9 8 ARG 10 9 CYS 11 10 ILE 12 11 GLU 13 12 SER 14 13 LEU 15 14 ILE 16 15 ALA 17 16 VAL 18 17 PHE 19 18 GLN 20 19 LYS 21 20 TYR 22 21 ALA 23 22 GLY 24 23 LYS 25 24 ASP 26 25 GLY 27 26 HIS 28 27 SER 29 28 VAL 30 29 THR 31 30 LEU 32 31 SER 33 32 LYS 34 33 THR 35 34 GLU 36 35 PHE 37 36 LEU 38 37 SER 39 38 PHE 40 39 MET 41 40 ASN 42 41 THR 43 42 GLU 44 43 LEU 45 44 ALA 46 45 ALA 47 46 PHE 48 47 THR 49 48 LYS 50 49 ASN 51 50 GLN 52 51 LYS 53 52 ASP 54 53 PRO 55 54 GLY 56 55 VAL 57 56 LEU 58 57 ASP 59 58 ARG 60 59 MET 61 60 MET 62 61 LYS 63 62 LYS 64 63 LEU 65 64 ASP 66 65 LEU 67 66 ASN 68 67 SER 69 68 ASP 70 69 GLY 71 70 GLN 72 71 LEU 73 72 ASP 74 73 PHE 75 74 GLN 76 75 GLU 77 76 PHE 78 77 LEU 79 78 ASN 80 79 LEU 81 80 ILE 82 81 GLY 83 82 GLY 84 83 LEU 85 84 ALA 86 85 VAL 87 86 ALA 88 87 CYS 89 88 HIS 90 89 GLU 91 90 SER 92 91 PHE 93 92 VAL 94 93 LYS 95 94 ALA 96 95 ALA 97 96 PRO 98 97 PRO 99 98 GLN 100 99 LYS 101 100 ARG 102 101 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1NSH "Solution Structure Of Rabbit Apo-S100a11 (19 Models)" 99.02 101 100.00 100.00 6.03e-68 DBJ BAA01443 "calgizzarin [Oryctolagus cuniculus]" 100.00 102 100.00 100.00 7.65e-69 REF NP_001075656 "protein S100-A11 [Oryctolagus cuniculus]" 100.00 102 100.00 100.00 7.65e-69 SP P24480 "RecName: Full=Protein S100-A11; AltName: Full=Calgizzarin; AltName: Full=Protein S100-C; AltName: Full=S100 calcium-binding pro" 100.00 102 100.00 100.00 7.65e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Gene_mnemonic $S100A11 Rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus 'smooth muscle and non-muscle' S100A11 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 $S100A11 'recombinant technology' 'E. coli' Escherichia coli BL21DE3 plasmid pAED4/S100A11 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 $S100A11 2.0 mM '[U-15N; U-13C]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A11 2.0 mM '[U-15N]-Gly,Ser S100A11' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . _Citation_label $reference_1 save_ save_Pipp _Saveframe_category software _Name Pipp _Version . loop_ _Task processing stop_ _Details . _Citation_label $reference_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_13C-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_1_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.25 0.01 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 . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_1_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100A11 subunit A' _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 2 SER H H 10.44 0.01 1 2 1 2 SER HA H 4.11 0.01 1 3 1 2 SER HB2 H 3.42 0.01 1 4 1 2 SER HB3 H 3.42 0.01 1 5 1 2 SER CA C 61.99 0.20 1 6 1 2 SER CB C 62.46 0.20 1 7 1 2 SER N N 118.50 0.20 1 8 3 4 PRO HA H 4.79 0.01 1 9 3 4 PRO HB2 H 1.92 0.01 2 10 3 4 PRO HB3 H 2.36 0.01 2 11 3 4 PRO HG2 H 2.05 0.01 1 12 3 4 PRO HG3 H 2.05 0.01 1 13 3 4 PRO HD2 H 3.64 0.01 2 14 3 4 PRO HD3 H 3.85 0.01 2 15 3 4 PRO C C 177.98 0.20 1 16 3 4 PRO CA C 62.97 0.20 1 17 3 4 PRO CB C 32.54 0.20 1 18 3 4 PRO CG C 27.17 0.20 1 19 3 4 PRO CD C 50.97 0.20 1 20 4 5 THR H H 8.90 0.01 1 21 4 5 THR HA H 4.55 0.01 1 22 4 5 THR HB H 5.03 0.01 1 23 4 5 THR HG2 H 1.56 0.01 1 24 4 5 THR C C 175.22 0.20 1 25 4 5 THR CA C 61.16 0.20 1 26 4 5 THR CB C 71.29 0.20 1 27 4 5 THR CG2 C 22.17 0.20 1 28 4 5 THR N N 114.56 0.20 1 29 5 6 GLU H H 9.24 0.01 1 30 5 6 GLU HA H 4.30 0.01 1 31 5 6 GLU HB2 H 2.13 0.01 2 32 5 6 GLU HB3 H 2.24 0.01 2 33 5 6 GLU HG2 H 2.48 0.01 2 34 5 6 GLU HG3 H 2.37 0.01 2 35 5 6 GLU C C 179.37 0.20 1 36 5 6 GLU CA C 59.89 0.20 1 37 5 6 GLU CB C 29.37 0.20 1 38 5 6 GLU CG C 35.88 0.20 1 39 5 6 GLU N N 122.16 0.20 1 40 6 7 THR H H 8.57 0.01 1 41 6 7 THR HA H 3.89 0.01 1 42 6 7 THR HB H 4.10 0.01 1 43 6 7 THR HG2 H 1.25 0.01 1 44 6 7 THR C C 176.42 0.20 1 45 6 7 THR CA C 68.96 0.20 1 46 6 7 THR CB C 68.00 0.20 1 47 6 7 THR CG2 C 21.87 0.20 1 48 6 7 THR N N 116.76 0.20 1 49 7 8 GLU H H 8.03 0.01 1 50 7 8 GLU HA H 3.68 0.01 1 51 7 8 GLU HB2 H 2.09 0.01 2 52 7 8 GLU HB3 H 2.44 0.01 2 53 7 8 GLU HG2 H 2.68 0.01 2 54 7 8 GLU HG3 H 2.07 0.01 2 55 7 8 GLU C C 179.14 0.20 1 56 7 8 GLU CA C 60.68 0.20 1 57 7 8 GLU CB C 29.88 0.20 1 58 7 8 GLU CG C 37.94 0.20 1 59 7 8 GLU N N 122.65 0.20 1 60 8 9 ARG H H 8.53 0.01 1 61 8 9 ARG HA H 4.14 0.01 1 62 8 9 ARG HB2 H 2.09 0.01 1 63 8 9 ARG HB3 H 2.09 0.01 1 64 8 9 ARG HG2 H 1.88 0.01 2 65 8 9 ARG HG3 H 1.75 0.01 2 66 8 9 ARG HD2 H 3.33 0.01 2 67 8 9 ARG HD3 H 3.26 0.01 2 68 8 9 ARG CA C 59.89 0.20 1 69 8 9 ARG CB C 30.06 0.20 1 70 8 9 ARG CG C 27.15 0.20 1 71 8 9 ARG CD C 43.58 0.20 1 72 8 9 ARG N N 119.47 0.20 1 73 9 10 CYS H H 8.50 0.01 1 74 9 10 CYS HA H 4.47 0.01 1 75 9 10 CYS HB2 H 2.65 0.01 2 76 9 10 CYS HB3 H 3.57 0.01 2 77 9 10 CYS C C 177.07 0.20 1 78 9 10 CYS CA C 63.95 0.20 1 79 9 10 CYS CB C 27.33 0.20 1 80 9 10 CYS N N 118.60 0.20 1 81 10 11 ILE H H 8.43 0.01 1 82 10 11 ILE HA H 3.91 0.01 1 83 10 11 ILE HB H 2.18 0.01 1 84 10 11 ILE HG12 H 1.56 0.01 1 85 10 11 ILE HG13 H 1.56 0.01 1 86 10 11 ILE HD1 H 0.76 0.01 1 87 10 11 ILE HG2 H 0.96 0.01 1 88 10 11 ILE C C 177.63 0.20 1 89 10 11 ILE CA C 64.23 0.20 1 90 10 11 ILE CB C 35.98 0.20 1 91 10 11 ILE CG1 C 28.70 0.20 1 92 10 11 ILE CD1 C 12.12 0.20 1 93 10 11 ILE CG2 C 17.46 0.20 1 94 10 11 ILE N N 119.51 0.20 1 95 11 12 GLU H H 8.44 0.01 1 96 11 12 GLU HA H 3.91 0.01 1 97 11 12 GLU HB2 H 2.23 0.01 2 98 11 12 GLU HB3 H 2.31 0.01 2 99 11 12 GLU HG2 H 2.40 0.01 2 100 11 12 GLU HG3 H 2.57 0.01 2 101 11 12 GLU C C 179.92 0.20 1 102 11 12 GLU CA C 60.30 0.20 1 103 11 12 GLU CB C 29.34 0.20 1 104 11 12 GLU CG C 36.37 0.20 1 105 11 12 GLU N N 119.51 0.20 1 106 12 13 SER H H 8.28 0.01 1 107 12 13 SER HA H 4.39 0.01 1 108 12 13 SER HB2 H 4.17 0.01 2 109 12 13 SER HB3 H 4.30 0.01 2 110 12 13 SER C C 177.24 0.20 1 111 12 13 SER CA C 61.32 0.20 1 112 12 13 SER CB C 63.66 0.20 1 113 12 13 SER N N 116.35 0.20 1 114 13 14 LEU H H 8.40 0.01 1 115 13 14 LEU HA H 4.53 0.01 1 116 13 14 LEU HB2 H 1.69 0.01 2 117 13 14 LEU HB3 H 2.48 0.01 2 118 13 14 LEU HG H 0.88 0.01 1 119 13 14 LEU HD1 H 1.08 0.01 2 120 13 14 LEU HD2 H 0.89 0.01 2 121 13 14 LEU C C 179.01 0.20 1 122 13 14 LEU CA C 58.17 0.20 1 123 13 14 LEU CB C 42.42 0.20 1 124 13 14 LEU CG C 26.17 0.20 1 125 13 14 LEU CD1 C 23.15 0.20 2 126 13 14 LEU CD2 C 25.77 0.20 2 127 13 14 LEU N N 122.66 0.20 1 128 14 15 ILE H H 8.70 0.01 1 129 14 15 ILE HA H 3.38 0.01 1 130 14 15 ILE HB H 1.66 0.01 1 131 14 15 ILE HG12 H -0.45 0.01 2 132 14 15 ILE HG13 H 1.55 0.01 2 133 14 15 ILE HD1 H -0.05 0.01 1 134 14 15 ILE HG2 H 0.27 0.01 1 135 14 15 ILE C C 177.46 0.20 1 136 14 15 ILE CA C 66.23 0.20 1 137 14 15 ILE CB C 38.01 0.20 1 138 14 15 ILE CG1 C 29.48 0.20 1 139 14 15 ILE CD1 C 13.20 0.20 1 140 14 15 ILE CG2 C 16.29 0.20 1 141 14 15 ILE N N 121.82 0.20 1 142 15 16 ALA H H 7.81 0.01 1 143 15 16 ALA HA H 4.26 0.01 1 144 15 16 ALA HB H 1.65 0.01 1 145 15 16 ALA C C 167.39 0.20 1 146 15 16 ALA CA C 55.38 0.20 1 147 15 16 ALA CB C 17.97 0.20 1 148 15 16 ALA N N 121.29 0.20 1 149 16 17 VAL H H 8.33 0.01 1 150 16 17 VAL HA H 4.16 0.01 1 151 16 17 VAL HB H 2.47 0.01 1 152 16 17 VAL HG1 H 1.48 0.01 2 153 16 17 VAL HG2 H 1.62 0.01 2 154 16 17 VAL C C 177.00 0.20 1 155 16 17 VAL CA C 66.39 0.20 1 156 16 17 VAL CB C 32.14 0.20 1 157 16 17 VAL CG1 C 23.60 0.20 2 158 16 17 VAL CG2 C 21.50 0.20 2 159 16 17 VAL N N 120.36 0.20 1 160 17 18 PHE H H 8.36 0.01 1 161 17 18 PHE HA H 3.55 0.01 1 162 17 18 PHE HB2 H 2.78 0.01 2 163 17 18 PHE HB3 H 3.44 0.01 2 164 17 18 PHE HD1 H 6.87 0.01 1 165 17 18 PHE HD2 H 6.87 0.01 1 166 17 18 PHE HE1 H 6.41 0.01 1 167 17 18 PHE HE2 H 6.41 0.01 1 168 17 18 PHE C C 176.83 0.20 1 169 17 18 PHE CA C 61.97 0.20 1 170 17 18 PHE CB C 39.42 0.20 1 171 17 18 PHE N N 123.38 0.20 1 172 18 19 GLN H H 8.66 0.01 1 173 18 19 GLN HA H 3.83 0.01 1 174 18 19 GLN HB2 H 2.05 0.01 2 175 18 19 GLN HB3 H 2.26 0.01 2 176 18 19 GLN HG2 H 2.48 0.01 2 177 18 19 GLN HG3 H 2.80 0.01 2 178 18 19 GLN HE21 H 6.80 0.01 2 179 18 19 GLN HE22 H 6.65 0.01 2 180 18 19 GLN C C 178.71 0.20 1 181 18 19 GLN CA C 59.30 0.20 1 182 18 19 GLN CB C 28.59 0.20 1 183 18 19 GLN CG C 35.16 0.20 1 184 18 19 GLN CD C 179.61 0.20 1 185 18 19 GLN N N 114.97 0.20 1 186 18 19 GLN NE2 N 109.48 0.20 1 187 19 20 LYS H H 8.04 0.01 1 188 19 20 LYS HA H 4.03 0.01 1 189 19 20 LYS HB2 H 2.20 0.01 2 190 19 20 LYS HB3 H 2.04 0.01 2 191 19 20 LYS HG2 H 1.03 0.01 2 192 19 20 LYS HG3 H 1.44 0.01 2 193 19 20 LYS HD2 H 1.63 0.01 2 194 19 20 LYS HD3 H 1.70 0.01 2 195 19 20 LYS HE2 H 2.90 0.01 1 196 19 20 LYS HE3 H 2.90 0.01 1 197 19 20 LYS C C 178.62 0.20 1 198 19 20 LYS CA C 59.24 0.20 1 199 19 20 LYS CB C 32.62 0.20 1 200 19 20 LYS CG C 24.76 0.20 1 201 19 20 LYS CD C 29.59 0.20 1 202 19 20 LYS CE C 42.12 0.20 1 203 19 20 LYS N N 121.22 0.20 1 204 20 21 TYR H H 7.66 0.01 1 205 20 21 TYR HA H 4.07 0.01 1 206 20 21 TYR HB2 H 2.67 0.01 2 207 20 21 TYR HB3 H 2.93 0.01 2 208 20 21 TYR HD1 H 7.70 0.01 1 209 20 21 TYR HD2 H 7.70 0.01 1 210 20 21 TYR HE1 H 6.90 0.01 1 211 20 21 TYR HE2 H 6.90 0.01 1 212 20 21 TYR C C 176.55 0.20 1 213 20 21 TYR CA C 61.63 0.20 1 214 20 21 TYR CB C 39.18 0.20 1 215 20 21 TYR N N 116.81 0.20 1 216 20 21 TYR CD1 C 133.95 0.20 1 217 20 21 TYR CD2 C 133.95 0.20 1 218 20 21 TYR CE1 C 118.00 0.20 1 219 20 21 TYR CE2 C 118.00 0.20 1 220 21 22 ALA H H 8.11 0.01 1 221 21 22 ALA HA H 4.13 0.01 1 222 21 22 ALA HB H 0.84 0.01 1 223 21 22 ALA C C 178.56 0.20 1 224 21 22 ALA CA C 53.53 0.20 1 225 21 22 ALA CB C 18.73 0.20 1 226 21 22 ALA N N 122.65 0.20 1 227 22 23 GLY H H 7.83 0.01 1 228 22 23 GLY HA2 H 3.90 0.01 2 229 22 23 GLY HA3 H 4.10 0.01 2 230 22 23 GLY C C 175.49 0.20 1 231 22 23 GLY CA C 46.16 0.20 1 232 22 23 GLY N N 105.02 0.20 1 233 23 24 LYS H H 8.08 0.01 1 234 23 24 LYS HA H 4.20 0.01 1 235 23 24 LYS HB2 H 1.90 0.01 2 236 23 24 LYS HB3 H 1.86 0.01 2 237 23 24 LYS HG2 H 1.42 0.01 2 238 23 24 LYS HG3 H 1.56 0.01 2 239 23 24 LYS HD2 H 1.70 0.01 1 240 23 24 LYS HD3 H 1.70 0.01 1 241 23 24 LYS HE2 H 2.97 0.01 1 242 23 24 LYS HE3 H 2.97 0.01 1 243 23 24 LYS C C 176.84 0.20 1 244 23 24 LYS CA C 57.79 0.20 1 245 23 24 LYS CB C 32.40 0.20 1 246 23 24 LYS CG C 24.78 0.20 1 247 23 24 LYS CD C 29.12 0.20 1 248 23 24 LYS CE C 41.93 0.20 1 249 23 24 LYS N N 120.96 0.20 1 250 24 25 ASP H H 8.19 0.01 1 251 24 25 ASP HA H 4.70 0.01 1 252 24 25 ASP HB2 H 2.82 0.01 2 253 24 25 ASP HB3 H 2.76 0.01 2 254 24 25 ASP C C 176.61 0.20 1 255 24 25 ASP CA C 53.92 0.20 1 256 24 25 ASP CB C 41.21 0.20 1 257 24 25 ASP N N 118.17 0.20 1 258 25 26 GLY H H 7.98 0.01 1 259 25 26 GLY HA2 H 3.83 0.01 2 260 25 26 GLY HA3 H 4.09 0.01 2 261 25 26 GLY C C 174.26 0.20 1 262 25 26 GLY CA C 45.71 0.20 1 263 25 26 GLY N N 107.80 0.20 1 264 26 27 HIS H H 8.18 0.01 1 265 26 27 HIS HA H 4.78 0.01 1 266 26 27 HIS HB2 H 3.36 0.01 2 267 26 27 HIS HB3 H 3.21 0.01 2 268 26 27 HIS HD2 H 7.11 0.01 1 269 26 27 HIS CA C 56.26 0.20 1 270 26 27 HIS CB C 30.29 0.20 1 271 26 27 HIS CD2 C 120.31 0.20 1 272 26 27 HIS CE1 C 137.29 0.20 1 273 26 27 HIS N N 117.85 0.20 1 274 27 28 SER H H 8.50 0.01 1 275 27 28 SER C C 174.27 0.20 1 276 27 28 SER CA C 59.18 0.20 1 277 27 28 SER CB C 63.95 0.20 1 278 27 28 SER N N 118.70 0.20 1 279 28 29 VAL H H 8.35 0.01 1 280 28 29 VAL HA H 4.70 0.01 1 281 28 29 VAL HB H 2.61 0.01 1 282 28 29 VAL HG1 H 1.07 0.01 1 283 28 29 VAL HG2 H 1.07 0.01 1 284 28 29 VAL C C 174.88 0.20 1 285 28 29 VAL CA C 61.56 0.20 1 286 28 29 VAL CB C 32.68 0.20 1 287 28 29 VAL CG1 C 22.00 0.20 2 288 28 29 VAL CG2 C 19.86 0.20 2 289 28 29 VAL N N 115.43 0.20 1 290 29 30 THR H H 7.63 0.01 1 291 29 30 THR HA H 5.18 0.01 1 292 29 30 THR HB H 4.01 0.01 1 293 29 30 THR HG2 H 1.10 0.01 1 294 29 30 THR C C 172.05 0.20 1 295 29 30 THR CA C 59.54 0.20 1 296 29 30 THR CB C 72.33 0.20 1 297 29 30 THR CG2 C 21.95 0.20 1 298 29 30 THR N N 111.18 0.20 1 299 30 31 LEU H H 8.94 0.01 1 300 30 31 LEU HA H 4.76 0.01 1 301 30 31 LEU HB2 H 1.21 0.01 2 302 30 31 LEU HB3 H 1.74 0.01 2 303 30 31 LEU HG H 1.62 0.01 1 304 30 31 LEU HD1 H 0.67 0.01 2 305 30 31 LEU HD2 H 0.69 0.01 2 306 30 31 LEU C C 176.10 0.20 1 307 30 31 LEU CA C 53.09 0.20 1 308 30 31 LEU CB C 46.36 0.20 1 309 30 31 LEU CG C 26.20 0.20 1 310 30 31 LEU CD1 C 26.38 0.20 2 311 30 31 LEU CD2 C 26.90 0.20 2 312 30 31 LEU N N 120.87 0.20 1 313 31 32 SER H H 9.09 0.01 1 314 31 32 SER HA H 4.87 0.01 1 315 31 32 SER HB2 H 4.44 0.01 2 316 31 32 SER HB3 H 4.09 0.01 2 317 31 32 SER C C 175.72 0.20 1 318 31 32 SER CA C 57.37 0.20 1 319 31 32 SER CB C 65.20 0.20 1 320 31 32 SER N N 120.36 0.20 1 321 32 33 LYS H H 8.77 0.01 1 322 32 33 LYS HA H 3.96 0.01 1 323 32 33 LYS HB2 H 1.94 0.01 2 324 32 33 LYS HB3 H 2.03 0.01 2 325 32 33 LYS HG2 H 1.35 0.01 2 326 32 33 LYS HG3 H 1.56 0.01 2 327 32 33 LYS HD2 H 1.77 0.01 2 328 32 33 LYS HD3 H 1.72 0.01 2 329 32 33 LYS HE2 H 2.90 0.01 1 330 32 33 LYS HE3 H 2.90 0.01 1 331 32 33 LYS C C 178.34 0.20 1 332 32 33 LYS CA C 60.92 0.20 1 333 32 33 LYS CB C 32.53 0.20 1 334 32 33 LYS CG C 25.99 0.20 1 335 32 33 LYS CD C 29.84 0.20 1 336 32 33 LYS CE C 42.02 0.20 1 337 32 33 LYS N N 121.64 0.20 1 338 33 34 THR H H 8.06 0.01 1 339 33 34 THR HA H 4.03 0.01 1 340 33 34 THR HB H 4.21 0.01 1 341 33 34 THR HG2 H 1.33 0.01 1 342 33 34 THR C C 177.66 0.20 1 343 33 34 THR CA C 66.03 0.20 1 344 33 34 THR CB C 68.64 0.20 1 345 33 34 THR CG2 C 22.16 0.20 1 346 33 34 THR N N 111.40 0.20 1 347 34 35 GLU H H 7.85 0.01 1 348 34 35 GLU HA H 4.44 0.01 1 349 34 35 GLU HB2 H 2.36 0.01 2 350 34 35 GLU HB3 H 2.26 0.01 2 351 34 35 GLU HG2 H 1.99 0.01 1 352 34 35 GLU HG3 H 1.99 0.01 1 353 34 35 GLU C C 179.11 0.20 1 354 34 35 GLU CA C 58.84 0.20 1 355 34 35 GLU CB C 29.64 0.20 1 356 34 35 GLU CG C 27.08 0.20 1 357 34 35 GLU N N 123.60 0.20 1 358 35 36 PHE H H 8.81 0.01 1 359 35 36 PHE HA H 4.16 0.01 1 360 35 36 PHE HB2 H 3.12 0.01 2 361 35 36 PHE HB3 H 3.37 0.01 2 362 35 36 PHE HD1 H 7.11 0.01 1 363 35 36 PHE HD2 H 7.11 0.01 1 364 35 36 PHE HE1 H 7.18 0.01 1 365 35 36 PHE HE2 H 7.18 0.01 1 366 35 36 PHE C C 176.97 0.20 1 367 35 36 PHE CA C 62.44 0.20 1 368 35 36 PHE CB C 38.90 0.20 1 369 35 36 PHE CD1 C 131.54 0.20 3 370 35 36 PHE N N 120.93 0.20 1 371 36 37 LEU H H 8.21 0.01 1 372 36 37 LEU HA H 3.96 0.01 1 373 36 37 LEU HB2 H 1.64 0.01 2 374 36 37 LEU HB3 H 2.02 0.01 2 375 36 37 LEU HG H 1.01 0.01 1 376 36 37 LEU HD1 H 0.98 0.01 2 377 36 37 LEU HD2 H 1.01 0.01 2 378 36 37 LEU C C 178.96 0.20 1 379 36 37 LEU CA C 58.46 0.20 1 380 36 37 LEU CB C 40.97 0.20 1 381 36 37 LEU CG C 24.92 0.20 1 382 36 37 LEU CD1 C 23.60 0.20 2 383 36 37 LEU CD2 C 25.66 0.20 2 384 36 37 LEU N N 119.81 0.20 1 385 37 38 SER H H 7.69 0.01 1 386 37 38 SER HA H 4.31 0.01 1 387 37 38 SER HB2 H 4.26 0.01 2 388 37 38 SER HB3 H 4.23 0.01 2 389 37 38 SER C C 177.01 0.20 1 390 37 38 SER CA C 61.22 0.20 1 391 37 38 SER CB C 63.57 0.20 1 392 37 38 SER N N 115.43 0.20 1 393 38 39 PHE H H 8.26 0.01 1 394 38 39 PHE HA H 3.46 0.01 1 395 38 39 PHE HB2 H 3.02 0.01 2 396 38 39 PHE HB3 H 2.06 0.01 2 397 38 39 PHE HD1 H 6.50 0.01 1 398 38 39 PHE HD2 H 6.50 0.01 1 399 38 39 PHE HE1 H 7.03 0.01 1 400 38 39 PHE HE2 H 7.03 0.01 1 401 38 39 PHE C C 176.43 0.20 1 402 38 39 PHE CA C 60.91 0.20 1 403 38 39 PHE CB C 36.82 0.20 1 404 38 39 PHE CD1 C 132.04 0.20 1 405 38 39 PHE CD2 C 132.04 0.20 1 406 38 39 PHE CE1 C 130.82 0.20 1 407 38 39 PHE CE2 C 130.82 0.20 1 408 38 39 PHE N N 124.09 0.20 1 409 39 40 MET H H 8.63 0.01 1 410 39 40 MET HA H 3.09 0.01 1 411 39 40 MET HB2 H 1.72 0.01 2 412 39 40 MET HB3 H 1.82 0.01 2 413 39 40 MET HG2 H 2.04 0.01 1 414 39 40 MET HG3 H 2.04 0.01 1 415 39 40 MET HE H 1.94 0.01 1 416 39 40 MET C C 177.46 0.20 1 417 39 40 MET CA C 58.49 0.20 1 418 39 40 MET CB C 32.30 0.20 1 419 39 40 MET CG C 32.30 0.20 1 420 39 40 MET CE C 17.33 0.20 1 421 39 40 MET N N 122.18 0.20 1 422 40 41 ASN H H 7.80 0.01 1 423 40 41 ASN HA H 4.34 0.01 1 424 40 41 ASN HB2 H 2.78 0.01 2 425 40 41 ASN HB3 H 2.81 0.01 2 426 40 41 ASN HD21 H 7.38 0.01 2 427 40 41 ASN HD22 H 6.76 0.01 2 428 40 41 ASN C C 175.80 0.20 1 429 40 41 ASN CA C 55.34 0.20 1 430 40 41 ASN CB C 39.34 0.20 1 431 40 41 ASN CG C 176.14 0.20 1 432 40 41 ASN N N 113.83 0.20 1 433 40 41 ASN ND2 N 111.81 0.20 1 434 41 42 THR H H 7.58 0.01 1 435 41 42 THR HA H 4.22 0.01 1 436 41 42 THR HB H 4.21 0.01 1 437 41 42 THR HG2 H 1.26 0.01 1 438 41 42 THR C C 175.63 0.20 1 439 41 42 THR CA C 65.10 0.20 1 440 41 42 THR CB C 69.76 0.20 1 441 41 42 THR CG2 C 21.78 0.20 1 442 41 42 THR N N 112.76 0.20 1 443 42 43 GLU H H 8.62 0.01 1 444 42 43 GLU HA H 4.64 0.01 1 445 42 43 GLU HB2 H 1.90 0.01 1 446 42 43 GLU HB3 H 0.90 0.01 1 447 42 43 GLU HG2 H 2.30 0.01 2 448 42 43 GLU HG3 H 2.40 0.01 2 449 42 43 GLU C C 177.39 0.20 1 450 42 43 GLU CA C 56.13 0.20 1 451 42 43 GLU CB C 29.54 0.20 1 452 42 43 GLU CG C 34.89 0.20 1 453 42 43 GLU N N 117.27 0.20 1 454 43 44 LEU H H 6.80 0.01 1 455 43 44 LEU HA H 4.90 0.01 1 456 43 44 LEU HB2 H 1.52 0.01 2 457 43 44 LEU HB3 H 1.73 0.01 2 458 43 44 LEU HG H 1.07 0.01 1 459 43 44 LEU HD1 H 0.69 0.01 2 460 43 44 LEU HD2 H 0.58 0.01 2 461 43 44 LEU C C 177.14 0.20 1 462 43 44 LEU CA C 52.67 0.20 1 463 43 44 LEU CB C 42.07 0.20 1 464 43 44 LEU CG C 26.62 0.20 1 465 43 44 LEU CD1 C 26.38 0.20 2 466 43 44 LEU CD2 C 24.62 0.20 2 467 43 44 LEU N N 117.78 0.20 1 468 44 45 ALA H H 7.20 0.01 1 469 44 45 ALA HA H 4.05 0.01 1 470 44 45 ALA HB H 1.43 0.01 1 471 44 45 ALA C C 179.94 0.20 1 472 44 45 ALA CA C 55.28 0.20 1 473 44 45 ALA CB C 18.75 0.20 1 474 44 45 ALA N N 123.53 0.20 1 475 45 46 ALA H H 9.16 0.01 1 476 45 46 ALA HA H 4.07 0.01 1 477 45 46 ALA HB H 1.32 0.01 1 478 45 46 ALA C C 180.16 0.20 1 479 45 46 ALA CA C 55.05 0.20 1 480 45 46 ALA CB C 18.47 0.20 1 481 45 46 ALA N N 119.98 0.20 1 482 46 47 PHE H H 8.08 0.01 1 483 46 47 PHE HA H 4.68 0.01 1 484 46 47 PHE HB2 H 3.34 0.01 2 485 46 47 PHE HB3 H 3.28 0.01 2 486 46 47 PHE HD1 H 7.17 0.01 1 487 46 47 PHE HD2 H 7.17 0.01 1 488 46 47 PHE HE1 H 7.31 0.01 1 489 46 47 PHE HE2 H 7.31 0.01 1 490 46 47 PHE C C 176.84 0.20 1 491 46 47 PHE CA C 57.94 0.20 1 492 46 47 PHE CB C 38.98 0.20 1 493 46 47 PHE CD1 C 131.04 0.20 1 494 46 47 PHE CD2 C 131.04 0.20 1 495 46 47 PHE N N 115.89 0.20 1 496 47 48 THR H H 7.87 0.01 1 497 47 48 THR HA H 4.28 0.01 1 498 47 48 THR HB H 4.35 0.01 1 499 47 48 THR HG2 H 1.22 0.01 1 500 47 48 THR C C 175.92 0.20 1 501 47 48 THR CA C 63.36 0.20 1 502 47 48 THR CB C 69.14 0.20 1 503 47 48 THR CG2 C 22.18 0.20 1 504 47 48 THR N N 107.65 0.20 1 505 48 49 LYS H H 7.77 0.01 1 506 48 49 LYS HA H 4.30 0.01 1 507 48 49 LYS HB2 H 1.87 0.01 1 508 48 49 LYS HB3 H 1.87 0.01 1 509 48 49 LYS HG2 H 1.47 0.01 1 510 48 49 LYS HG3 H 1.47 0.01 1 511 48 49 LYS HD2 H 1.69 0.01 1 512 48 49 LYS HD3 H 1.69 0.01 1 513 48 49 LYS HE2 H 2.96 0.01 1 514 48 49 LYS HE3 H 2.96 0.01 1 515 48 49 LYS C C 176.51 0.20 1 516 48 49 LYS CA C 57.26 0.20 1 517 48 49 LYS CB C 32.58 0.20 1 518 48 49 LYS CG C 24.47 0.20 1 519 48 49 LYS CD C 29.18 0.20 1 520 48 49 LYS CE C 41.98 0.20 1 521 48 49 LYS N N 121.21 0.20 1 522 49 50 ASN H H 7.96 0.01 1 523 49 50 ASN HA H 4.68 0.01 1 524 49 50 ASN HB2 H 2.95 0.01 2 525 49 50 ASN HB3 H 2.75 0.01 2 526 49 50 ASN HD21 H 6.90 0.01 2 527 49 50 ASN HD22 H 7.60 0.01 2 528 49 50 ASN C C 175.03 0.20 1 529 49 50 ASN CA C 53.39 0.20 1 530 49 50 ASN CB C 39.02 0.20 1 531 49 50 ASN CG C 177.24 0.20 1 532 49 50 ASN N N 116.95 0.20 1 533 49 50 ASN ND2 N 112.98 0.20 1 534 50 51 GLN H H 7.91 0.01 1 535 50 51 GLN HA H 4.24 0.01 1 536 50 51 GLN HB2 H 2.14 0.01 2 537 50 51 GLN HB3 H 1.98 0.01 2 538 50 51 GLN HG2 H 2.33 0.01 1 539 50 51 GLN HG3 H 2.33 0.01 1 540 50 51 GLN HE21 H 7.44 0.01 2 541 50 51 GLN HE22 H 6.69 0.01 2 542 50 51 GLN C C 176.17 0.20 1 543 50 51 GLN CA C 56.12 0.20 1 544 50 51 GLN CB C 29.22 0.20 1 545 50 51 GLN CG C 33.78 0.20 1 546 50 51 GLN CD C 179.51 0.20 1 547 50 51 GLN N N 119.50 0.20 1 548 50 51 GLN NE2 N 111.07 0.20 1 549 51 52 LYS H H 8.34 0.01 1 550 51 52 LYS HA H 4.24 0.01 1 551 51 52 LYS HB3 H 1.89 0.01 2 552 51 52 LYS HG3 H 1.48 0.01 2 553 51 52 LYS HD2 H 2.18 0.01 2 554 51 52 LYS HD3 H 1.73 0.01 2 555 51 52 LYS HE3 H 3.00 0.01 2 556 51 52 LYS C C 176.45 0.20 1 557 51 52 LYS CA C 56.90 0.20 1 558 51 52 LYS CB C 32.70 0.20 1 559 51 52 LYS CG C 24.81 0.20 1 560 51 52 LYS CD C 28.82 0.20 1 561 51 52 LYS CE C 45.95 0.20 1 562 51 52 LYS N N 122.14 0.20 1 563 52 53 ASP H H 8.02 0.01 1 564 52 53 ASP HA H 5.06 0.01 1 565 52 53 ASP HB2 H 2.91 0.01 2 566 52 53 ASP HB3 H 2.60 0.01 2 567 52 53 ASP CA C 51.16 0.20 1 568 52 53 ASP CB C 41.85 0.20 1 569 52 53 ASP N N 118.13 0.20 1 570 53 54 PRO HA H 4.46 0.01 1 571 53 54 PRO HB2 H 2.38 0.01 2 572 53 54 PRO HB3 H 2.06 0.01 2 573 53 54 PRO HG2 H 2.06 0.01 1 574 53 54 PRO HG3 H 2.06 0.01 1 575 53 54 PRO HD2 H 3.80 0.01 2 576 53 54 PRO HD3 H 3.90 0.01 2 577 53 54 PRO C C 177.95 0.20 1 578 53 54 PRO CA C 64.29 0.20 1 579 53 54 PRO CB C 32.26 0.20 1 580 53 54 PRO CG C 26.96 0.20 1 581 53 54 PRO CD C 51.00 0.20 1 582 54 55 GLY H H 8.58 0.01 1 583 54 55 GLY HA2 H 4.23 0.01 2 584 54 55 GLY HA3 H 3.85 0.01 2 585 54 55 GLY C C 175.53 0.20 1 586 54 55 GLY CA C 46.32 0.20 1 587 54 55 GLY N N 107.37 0.20 1 588 55 56 VAL H H 7.43 0.01 1 589 55 56 VAL HA H 3.66 0.01 1 590 55 56 VAL HB H 2.15 0.01 1 591 55 56 VAL HG1 H 1.07 0.01 2 592 55 56 VAL HG2 H 0.96 0.01 2 593 55 56 VAL C C 177.44 0.20 1 594 55 56 VAL CA C 66.17 0.20 1 595 55 56 VAL CB C 31.70 0.20 1 596 55 56 VAL CG1 C 21.39 0.20 2 597 55 56 VAL CG2 C 20.92 0.20 2 598 55 56 VAL N N 121.00 0.20 1 599 56 57 LEU H H 8.01 0.01 1 600 56 57 LEU HA H 4.11 0.01 1 601 56 57 LEU HB2 H 1.69 0.01 2 602 56 57 LEU HB3 H 1.82 0.01 2 603 56 57 LEU HG H 1.71 0.01 1 604 56 57 LEU HD1 H 1.00 0.01 2 605 56 57 LEU HD2 H 0.96 0.01 2 606 56 57 LEU C C 178.51 0.20 1 607 56 57 LEU CA C 57.84 0.20 1 608 56 57 LEU CB C 41.32 0.20 1 609 56 57 LEU CG C 27.24 0.20 1 610 56 57 LEU CD1 C 24.51 0.20 2 611 56 57 LEU CD2 C 21.46 0.20 2 612 56 57 LEU N N 120.85 0.20 1 613 57 58 ASP H H 7.90 0.01 1 614 57 58 ASP HA H 4.30 0.01 1 615 57 58 ASP HB2 H 2.64 0.01 2 616 57 58 ASP HB3 H 2.73 0.01 2 617 57 58 ASP C C 178.86 0.20 1 618 57 58 ASP CA C 57.92 0.20 1 619 57 58 ASP CB C 41.39 0.20 1 620 57 58 ASP N N 119.05 0.20 1 621 58 59 ARG H H 8.03 0.01 1 622 58 59 ARG HA H 4.01 0.01 1 623 58 59 ARG HB2 H 1.97 0.01 2 624 58 59 ARG HB3 H 1.82 0.01 2 625 58 59 ARG HG2 H 1.93 0.01 2 626 58 59 ARG HG3 H 1.55 0.01 2 627 58 59 ARG HD2 H 3.17 0.01 2 628 58 59 ARG HD3 H 3.32 0.01 2 629 58 59 ARG C C 179.47 0.20 1 630 58 59 ARG CA C 59.83 0.20 1 631 58 59 ARG CB C 30.45 0.20 1 632 58 59 ARG CG C 28.44 0.20 1 633 58 59 ARG CD C 43.71 0.20 1 634 58 59 ARG N N 117.72 0.20 1 635 59 60 MET H H 7.98 0.01 1 636 59 60 MET HA H 4.15 0.01 1 637 59 60 MET HB2 H 2.10 0.01 2 638 59 60 MET HB3 H 2.21 0.01 2 639 59 60 MET HG2 H 2.66 0.01 2 640 59 60 MET HG3 H 2.51 0.01 2 641 59 60 MET HE H 2.02 0.01 1 642 59 60 MET C C 178.38 0.20 1 643 59 60 MET CA C 58.74 0.20 1 644 59 60 MET CB C 32.64 0.20 1 645 59 60 MET CG C 32.00 0.20 1 646 59 60 MET CE C 17.32 0.20 1 647 59 60 MET N N 119.50 0.20 1 648 60 61 MET H H 8.49 0.01 1 649 60 61 MET HA H 4.23 0.01 1 650 60 61 MET HB2 H 2.33 0.01 2 651 60 61 MET HB3 H 2.06 0.01 2 652 60 61 MET HG2 H 2.85 0.01 2 653 60 61 MET HG3 H 2.64 0.01 2 654 60 61 MET HE H 2.05 0.01 1 655 60 61 MET C C 178.92 0.20 1 656 60 61 MET CA C 58.16 0.20 1 657 60 61 MET CB C 32.11 0.20 1 658 60 61 MET CG C 33.05 0.20 1 659 60 61 MET CE C 17.52 0.20 1 660 60 61 MET N N 117.66 0.20 1 661 61 62 LYS H H 7.84 0.01 1 662 61 62 LYS HA H 4.16 0.01 1 663 61 62 LYS HB2 H 1.50 0.01 2 664 61 62 LYS HB3 H 1.91 0.01 2 665 61 62 LYS HG2 H 1.58 0.01 2 666 61 62 LYS HG3 H 1.48 0.01 2 667 61 62 LYS HD2 H 2.23 0.01 2 668 61 62 LYS HD3 H 2.31 0.01 2 669 61 62 LYS HE2 H 2.98 0.01 1 670 61 62 LYS HE3 H 2.98 0.01 1 671 61 62 LYS C C 179.00 0.20 1 672 61 62 LYS CA C 58.66 0.20 1 673 61 62 LYS CB C 32.32 0.20 1 674 61 62 LYS CG C 25.30 0.20 1 675 61 62 LYS CD C 29.08 0.20 1 676 61 62 LYS CE C 42.20 0.20 1 677 61 62 LYS N N 119.38 0.20 1 678 62 63 LYS H H 7.57 0.01 1 679 62 63 LYS HA H 4.09 0.01 1 680 62 63 LYS HB2 H 1.94 0.01 2 681 62 63 LYS HB3 H 1.91 0.01 2 682 62 63 LYS HG2 H 1.50 0.01 2 683 62 63 LYS HG3 H 1.44 0.01 2 684 62 63 LYS HD2 H 1.64 0.01 2 685 62 63 LYS HD3 H 1.68 0.01 2 686 62 63 LYS HE2 H 2.98 0.01 1 687 62 63 LYS HE3 H 2.98 0.01 1 688 62 63 LYS C C 178.15 0.20 1 689 62 63 LYS CA C 58.39 0.20 1 690 62 63 LYS CB C 32.41 0.20 1 691 62 63 LYS CG C 24.92 0.20 1 692 62 63 LYS CD C 28.92 0.20 1 693 62 63 LYS CE C 41.90 0.20 1 694 62 63 LYS N N 119.00 0.20 1 695 63 64 LEU H H 7.75 0.01 1 696 63 64 LEU HA H 4.12 0.01 1 697 63 64 LEU HB2 H 1.78 0.01 2 698 63 64 LEU HB3 H 1.61 0.01 2 699 63 64 LEU HD1 H 0.82 0.01 2 700 63 64 LEU HD2 H 0.88 0.01 2 701 63 64 LEU C C 177.30 0.20 1 702 63 64 LEU CA C 56.29 0.20 1 703 63 64 LEU CB C 42.19 0.20 1 704 63 64 LEU CG C 24.67 0.20 1 705 63 64 LEU CD1 C 23.33 0.20 2 706 63 64 LEU CD2 C 25.40 0.20 2 707 63 64 LEU N N 118.82 0.20 1 708 64 65 ASP H H 7.88 0.01 1 709 64 65 ASP HA H 4.46 0.01 1 710 64 65 ASP HB2 H 2.91 0.01 2 711 64 65 ASP HB3 H 2.57 0.01 2 712 64 65 ASP C C 176.57 0.20 1 713 64 65 ASP CA C 55.41 0.20 1 714 64 65 ASP CB C 40.02 0.20 1 715 64 65 ASP N N 118.03 0.20 1 716 65 66 LEU H H 8.00 0.01 1 717 65 66 LEU HA H 4.24 0.01 1 718 65 66 LEU HB2 H 1.65 0.01 2 719 65 66 LEU HB3 H 1.70 0.01 2 720 65 66 LEU HG H 1.75 0.01 1 721 65 66 LEU HD1 H 0.94 0.01 2 722 65 66 LEU HD2 H 0.88 0.01 2 723 65 66 LEU C C 177.33 0.20 1 724 65 66 LEU CA C 55.94 0.20 1 725 65 66 LEU CB C 42.20 0.20 1 726 65 66 LEU CG C 27.06 0.20 1 727 65 66 LEU CD1 C 25.28 0.20 2 728 65 66 LEU CD2 C 23.61 0.20 2 729 65 66 LEU N N 119.68 0.20 1 730 66 67 ASN H H 8.11 0.01 1 731 66 67 ASN HA H 4.76 0.01 1 732 66 67 ASN HB2 H 2.93 0.01 2 733 66 67 ASN HB3 H 2.82 0.01 2 734 66 67 ASN HD21 H 7.64 0.01 2 735 66 67 ASN HD22 H 6.96 0.01 2 736 66 67 ASN C C 178.96 0.20 1 737 66 67 ASN CA C 53.49 0.20 1 738 66 67 ASN CB C 39.11 0.20 1 739 66 67 ASN CG C 177.04 0.20 1 740 66 67 ASN N N 117.24 0.20 1 741 66 67 ASN ND2 N 112.91 0.20 1 742 67 68 SER H H 7.69 0.01 1 743 67 68 SER HA H 4.49 0.01 1 744 67 68 SER HB2 H 3.92 0.01 1 745 67 68 SER HB3 H 3.92 0.01 1 746 67 68 SER C C 174.51 0.20 1 747 67 68 SER CA C 58.25 0.20 1 748 67 68 SER CB C 63.97 0.20 1 749 67 68 SER N N 115.40 0.20 1 750 68 69 ASP H H 8.40 0.01 1 751 68 69 ASP HA H 4.70 0.01 1 752 68 69 ASP HB2 H 2.63 0.01 2 753 68 69 ASP HB3 H 2.75 0.01 2 754 68 69 ASP C C 176.66 0.20 1 755 68 69 ASP CA C 54.49 0.20 1 756 68 69 ASP CB C 41.10 0.20 1 757 68 69 ASP N N 121.29 0.20 1 758 69 70 GLY H H 8.21 0.01 1 759 69 70 GLY HA2 H 3.92 0.01 2 760 69 70 GLY HA3 H 4.11 0.01 2 761 69 70 GLY C C 172.87 0.20 1 762 69 70 GLY CA C 45.95 0.20 1 763 69 70 GLY N N 108.25 0.20 1 764 70 71 GLN H H 8.01 0.01 1 765 70 71 GLN HA H 4.81 0.01 1 766 70 71 GLN HB2 H 1.93 0.01 2 767 70 71 GLN HB3 H 1.90 0.01 2 768 70 71 GLN HG2 H 2.32 0.01 2 769 70 71 GLN HG3 H 2.22 0.01 2 770 70 71 GLN HE21 H 7.45 0.01 2 771 70 71 GLN HE22 H 6.67 0.01 2 772 70 71 GLN C C 174.95 0.20 1 773 70 71 GLN CA C 54.33 0.20 1 774 70 71 GLN CB C 31.50 0.20 1 775 70 71 GLN CG C 33.95 0.20 1 776 70 71 GLN CD C 180.03 0.20 1 777 70 71 GLN N N 118.08 0.20 1 778 70 71 GLN NE2 N 111.44 0.20 1 779 71 72 LEU H H 9.31 0.01 1 780 71 72 LEU HA H 4.85 0.01 1 781 71 72 LEU HB2 H 1.57 0.01 2 782 71 72 LEU HB3 H 1.88 0.01 2 783 71 72 LEU HG H 1.65 0.01 1 784 71 72 LEU HD1 H 0.62 0.01 2 785 71 72 LEU HD2 H 0.63 0.01 2 786 71 72 LEU C C 176.09 0.20 1 787 71 72 LEU CA C 54.31 0.20 1 788 71 72 LEU CB C 44.46 0.20 1 789 71 72 LEU CG C 26.79 0.20 1 790 71 72 LEU CD1 C 26.38 0.20 2 791 71 72 LEU CD2 C 25.74 0.20 2 792 71 72 LEU N N 122.07 0.20 1 793 72 73 ASP H H 8.53 0.01 1 794 72 73 ASP HA H 5.17 0.01 1 795 72 73 ASP HB2 H 2.71 0.01 2 796 72 73 ASP HB3 H 3.44 0.01 2 797 72 73 ASP C C 176.12 0.20 1 798 72 73 ASP CA C 52.15 0.20 1 799 72 73 ASP CB C 41.28 0.20 1 800 72 73 ASP N N 122.19 0.20 1 801 73 74 PHE H H 8.77 0.01 1 802 73 74 PHE HA H 3.19 0.01 1 803 73 74 PHE HB2 H 1.80 0.01 2 804 73 74 PHE HB3 H 1.99 0.01 2 805 73 74 PHE HD1 H 6.31 0.01 1 806 73 74 PHE HD2 H 6.31 0.01 1 807 73 74 PHE HE1 H 6.37 0.01 1 808 73 74 PHE HE2 H 6.37 0.01 1 809 73 74 PHE C C 176.26 0.20 1 810 73 74 PHE CA C 61.37 0.20 1 811 73 74 PHE CB C 40.66 0.20 1 812 73 74 PHE N N 116.86 0.20 1 813 74 75 GLN H H 7.10 0.01 1 814 74 75 GLN HA H 3.48 0.01 1 815 74 75 GLN HB2 H 1.43 0.01 2 816 74 75 GLN HB3 H 1.47 0.01 2 817 74 75 GLN HG2 H 2.56 0.01 2 818 74 75 GLN HG3 H 2.28 0.01 2 819 74 75 GLN HE21 H 6.83 0.01 2 820 74 75 GLN HE22 H 6.50 0.01 2 821 74 75 GLN C C 176.64 0.20 1 822 74 75 GLN CA C 60.27 0.20 1 823 74 75 GLN CB C 27.20 0.20 1 824 74 75 GLN CG C 33.29 0.20 1 825 74 75 GLN CD C 180.07 0.20 1 826 74 75 GLN N N 116.86 0.20 1 827 74 75 GLN NE2 N 110.36 0.20 1 828 75 76 GLU H H 8.40 0.01 1 829 75 76 GLU HA H 4.05 0.01 1 830 75 76 GLU HB2 H 2.16 0.01 2 831 75 76 GLU HB3 H 1.86 0.01 2 832 75 76 GLU HG2 H 2.37 0.01 2 833 75 76 GLU HG3 H 2.24 0.01 2 834 75 76 GLU C C 178.48 0.20 1 835 75 76 GLU CA C 59.02 0.20 1 836 75 76 GLU CB C 30.00 0.20 1 837 75 76 GLU CG C 36.35 0.20 1 838 75 76 GLU N N 120.44 0.20 1 839 76 77 PHE H H 8.45 0.01 1 840 76 77 PHE HA H 3.98 0.01 1 841 76 77 PHE HB2 H 3.18 0.01 2 842 76 77 PHE HB3 H 2.95 0.01 2 843 76 77 PHE C C 175.55 0.20 1 844 76 77 PHE CA C 60.50 0.20 1 845 76 77 PHE CB C 39.89 0.20 1 846 76 77 PHE N N 119.89 0.20 1 847 77 78 LEU H H 7.57 0.01 1 848 77 78 LEU HA H 3.57 0.01 1 849 77 78 LEU HB2 H 1.16 0.01 2 850 77 78 LEU HB3 H 1.38 0.01 2 851 77 78 LEU HG H 1.06 0.01 1 852 77 78 LEU HD1 H 0.54 0.01 2 853 77 78 LEU HD2 H 0.52 0.01 2 854 77 78 LEU CA C 57.80 0.20 1 855 77 78 LEU CB C 40.05 0.20 1 856 77 78 LEU CG C 27.15 0.20 1 857 77 78 LEU CD1 C 23.48 0.20 2 858 77 78 LEU CD2 C 25.60 0.20 2 859 77 78 LEU N N 118.12 0.20 1 860 78 79 ASN H H 8.50 0.01 1 861 78 79 ASN HA H 4.13 0.01 1 862 78 79 ASN HB2 H 2.95 0.01 2 863 78 79 ASN HB3 H 2.88 0.01 2 864 78 79 ASN HD21 H 7.48 0.01 2 865 78 79 ASN HD22 H 6.50 0.01 2 866 78 79 ASN C C 178.39 0.20 1 867 78 79 ASN CA C 57.33 0.20 1 868 78 79 ASN CB C 39.62 0.20 1 869 78 79 ASN CG C 175.28 0.20 1 870 78 79 ASN N N 118.60 0.20 1 871 78 79 ASN ND2 N 112.28 0.20 1 872 79 80 LEU H H 8.32 0.01 1 873 79 80 LEU HA H 3.94 0.01 1 874 79 80 LEU HB2 H 1.80 0.01 2 875 79 80 LEU HB3 H 1.16 0.01 2 876 79 80 LEU HG H 1.70 0.01 1 877 79 80 LEU HD1 H 0.30 0.01 2 878 79 80 LEU HD2 H 0.60 0.01 2 879 79 80 LEU C C 179.85 0.20 1 880 79 80 LEU CA C 57.92 0.20 1 881 79 80 LEU CB C 42.03 0.20 1 882 79 80 LEU CG C 27.21 0.20 1 883 79 80 LEU CD1 C 25.68 0.20 2 884 79 80 LEU CD2 C 23.58 0.20 2 885 79 80 LEU N N 119.93 0.20 1 886 80 81 ILE H H 7.89 0.01 1 887 80 81 ILE HA H 3.52 0.01 1 888 80 81 ILE HB H 1.65 0.01 1 889 80 81 ILE HG12 H 0.73 0.01 2 890 80 81 ILE HG13 H 1.61 0.01 2 891 80 81 ILE HD1 H 0.08 0.01 1 892 80 81 ILE HG2 H 0.74 0.01 1 893 80 81 ILE C C 178.02 0.20 1 894 80 81 ILE CA C 66.27 0.20 1 895 80 81 ILE CB C 37.62 0.20 1 896 80 81 ILE CG1 C 29.28 0.20 1 897 80 81 ILE CD1 C 13.21 0.20 1 898 80 81 ILE CG2 C 17.24 0.20 1 899 80 81 ILE N N 119.05 0.20 1 900 81 82 GLY H H 8.95 0.01 1 901 81 82 GLY HA2 H 3.68 0.01 2 902 81 82 GLY HA3 H 3.49 0.01 2 903 81 82 GLY C C 174.83 0.20 1 904 81 82 GLY CA C 48.25 0.20 1 905 81 82 GLY N N 107.37 0.20 1 906 82 83 GLY H H 8.20 0.01 1 907 82 83 GLY HA2 H 3.78 0.01 2 908 82 83 GLY HA3 H 3.65 0.01 2 909 82 83 GLY C C 176.24 0.20 1 910 82 83 GLY CA C 47.60 0.20 1 911 82 83 GLY N N 109.15 0.20 1 912 83 84 LEU H H 8.14 0.01 1 913 83 84 LEU HA H 4.06 0.01 1 914 83 84 LEU HB2 H 1.98 0.01 2 915 83 84 LEU HB3 H 1.56 0.01 2 916 83 84 LEU HG H 1.80 0.01 1 917 83 84 LEU HD1 H 0.94 0.01 2 918 83 84 LEU HD2 H 0.84 0.01 2 919 83 84 LEU C C 178.45 0.20 1 920 83 84 LEU CA C 57.68 0.20 1 921 83 84 LEU CB C 42.26 0.20 1 922 83 84 LEU CG C 27.02 0.20 1 923 83 84 LEU CD1 C 24.28 0.20 2 924 83 84 LEU CD2 C 25.66 0.20 2 925 83 84 LEU N N 123.06 0.20 1 926 84 85 ALA H H 8.66 0.01 1 927 84 85 ALA HA H 3.90 0.01 1 928 84 85 ALA HB H 1.56 0.01 1 929 84 85 ALA C C 179.51 0.20 1 930 84 85 ALA CA C 55.63 0.20 1 931 84 85 ALA CB C 18.59 0.20 1 932 84 85 ALA N N 120.85 0.20 1 933 85 86 VAL H H 7.92 0.01 1 934 85 86 VAL HA H 3.54 0.01 1 935 85 86 VAL HB H 2.04 0.01 1 936 85 86 VAL HG1 H 0.80 0.01 2 937 85 86 VAL HG2 H 0.82 0.01 2 938 85 86 VAL C C 176.29 0.20 1 939 85 86 VAL CA C 65.37 0.20 1 940 85 86 VAL CB C 31.59 0.20 1 941 85 86 VAL CG1 C 22.10 0.20 2 942 85 86 VAL CG2 C 22.81 0.20 2 943 85 86 VAL N N 114.59 0.20 1 944 86 87 ALA H H 7.22 0.01 1 945 86 87 ALA HA H 4.33 0.01 1 946 86 87 ALA HB H 1.56 0.01 1 947 86 87 ALA C C 178.96 0.20 1 948 86 87 ALA CA C 53.44 0.20 1 949 86 87 ALA CB C 20.61 0.20 1 950 86 87 ALA N N 118.10 0.20 1 951 87 88 CYS H H 7.73 0.01 1 952 87 88 CYS HA H 4.60 0.01 1 953 87 88 CYS HB2 H 2.92 0.01 2 954 87 88 CYS HB3 H 2.59 0.01 2 955 87 88 CYS C C 174.57 0.20 1 956 87 88 CYS CA C 59.80 0.20 1 957 87 88 CYS CB C 31.34 0.20 1 958 87 88 CYS N N 111.34 0.20 1 959 88 89 HIS H H 8.86 0.01 1 960 88 89 HIS HA H 4.35 0.01 1 961 88 89 HIS HB2 H 2.90 0.01 2 962 88 89 HIS HB3 H 3.26 0.01 2 963 88 89 HIS HD2 H 6.81 0.01 1 964 88 89 HIS HE1 H 7.74 0.01 1 965 88 89 HIS C C 177.16 0.20 1 966 88 89 HIS CA C 59.41 0.20 1 967 88 89 HIS CB C 32.60 0.20 1 968 88 89 HIS CD2 C 117.98 0.20 1 969 88 89 HIS CE1 C 138.80 0.20 1 970 88 89 HIS N N 122.68 0.20 1 971 89 90 GLU H H 8.63 0.01 1 972 89 90 GLU HA H 4.03 0.01 1 973 89 90 GLU HB2 H 1.93 0.01 1 974 89 90 GLU HB3 H 1.93 0.01 1 975 89 90 GLU HG2 H 2.16 0.01 2 976 89 90 GLU HG3 H 2.20 0.01 2 977 89 90 GLU C C 178.96 0.20 1 978 89 90 GLU CA C 59.35 0.20 1 979 89 90 GLU CB C 29.62 0.20 1 980 89 90 GLU CG C 36.04 0.20 1 981 89 90 GLU N N 128.08 0.20 1 982 90 91 SER H H 7.73 0.01 1 983 90 91 SER C C 174.81 0.20 1 984 90 91 SER CA C 62.58 0.20 1 985 90 91 SER N N 111.30 0.20 1 986 91 92 PHE H H 7.67 0.01 1 987 91 92 PHE HA H 4.81 0.01 1 988 91 92 PHE HB2 H 3.09 0.01 2 989 91 92 PHE HB3 H 3.53 0.01 2 990 91 92 PHE HD1 H 7.31 0.01 1 991 91 92 PHE HD2 H 7.31 0.01 1 992 91 92 PHE C C 176.65 0.20 1 993 91 92 PHE CA C 58.12 0.20 1 994 91 92 PHE CB C 39.89 0.20 1 995 91 92 PHE N N 116.83 0.20 1 996 92 93 VAL H H 7.74 0.01 1 997 92 93 VAL HA H 4.08 0.01 1 998 92 93 VAL HB H 2.06 0.01 1 999 92 93 VAL HG1 H 0.95 0.01 1 1000 92 93 VAL HG2 H 0.95 0.01 1 1001 92 93 VAL C C 176.70 0.20 1 1002 92 93 VAL CA C 63.74 0.20 1 1003 92 93 VAL CB C 32.48 0.20 1 1004 92 93 VAL CG1 C 21.16 0.20 2 1005 92 93 VAL CG2 C 20.54 0.20 2 1006 92 93 VAL N N 119.12 0.20 1 1007 93 94 LYS H H 8.08 0.01 1 1008 93 94 LYS HA H 4.35 0.01 1 1009 93 94 LYS HB2 H 1.79 0.01 2 1010 93 94 LYS HB3 H 1.86 0.01 2 1011 93 94 LYS HG2 H 1.48 0.01 1 1012 93 94 LYS HG3 H 1.48 0.01 1 1013 93 94 LYS HD2 H 1.68 0.01 1 1014 93 94 LYS HD3 H 1.68 0.01 1 1015 93 94 LYS HE2 H 3.00 0.01 1 1016 93 94 LYS HE3 H 3.00 0.01 1 1017 93 94 LYS C C 176.12 0.20 1 1018 93 94 LYS CA C 56.36 0.20 1 1019 93 94 LYS CB C 32.62 0.20 1 1020 93 94 LYS CG C 24.83 0.20 1 1021 93 94 LYS CD C 29.15 0.20 1 1022 93 94 LYS CE C 42.16 0.20 1 1023 93 94 LYS N N 121.85 0.20 1 1024 94 95 ALA H H 7.83 0.01 1 1025 94 95 ALA HA H 4.34 0.01 1 1026 94 95 ALA HB H 1.42 0.01 1 1027 94 95 ALA C C 176.75 0.20 1 1028 94 95 ALA CA C 52.17 0.20 1 1029 94 95 ALA CB C 19.79 0.20 1 1030 94 95 ALA N N 124.00 0.20 1 1031 95 96 ALA H H 8.05 0.01 1 1032 95 96 ALA HA H 4.61 0.01 1 1033 95 96 ALA HB H 1.37 0.01 1 1034 95 96 ALA CA C 50.57 0.20 1 1035 95 96 ALA CB C 18.68 0.20 1 1036 95 96 ALA N N 124.45 0.20 1 1037 96 97 PRO HA H 4.73 0.01 1 1038 96 97 PRO HB2 H 1.93 0.01 2 1039 96 97 PRO HB3 H 2.38 0.01 2 1040 96 97 PRO HG2 H 2.07 0.01 1 1041 96 97 PRO HG3 H 2.07 0.01 1 1042 96 97 PRO HD2 H 3.85 0.01 2 1043 96 97 PRO HD3 H 3.64 0.01 2 1044 96 97 PRO CA C 61.84 0.20 1 1045 96 97 PRO CB C 30.90 0.20 1 1046 96 97 PRO CG C 26.70 0.20 1 1047 96 97 PRO CD C 50.58 0.20 1 1048 97 98 PRO HA H 4.40 0.01 1 1049 97 98 PRO HB2 H 1.91 0.01 2 1050 97 98 PRO HB3 H 2.30 0.01 2 1051 97 98 PRO HG2 H 2.07 0.01 1 1052 97 98 PRO HG3 H 2.07 0.01 1 1053 97 98 PRO HD2 H 3.66 0.01 2 1054 97 98 PRO HD3 H 3.83 0.01 2 1055 97 98 PRO C C 176.98 0.20 1 1056 97 98 PRO CA C 63.29 0.20 1 1057 97 98 PRO CB C 32.26 0.20 1 1058 97 98 PRO CG C 27.29 0.20 1 1059 97 98 PRO CD C 50.41 0.20 1 1060 98 99 GLN H H 8.36 0.01 1 1061 98 99 GLN HA H 4.29 0.01 1 1062 98 99 GLN HB2 H 2.08 0.01 2 1063 98 99 GLN HB3 H 1.99 0.01 2 1064 98 99 GLN HG2 H 2.39 0.01 1 1065 98 99 GLN HG3 H 2.39 0.01 1 1066 98 99 GLN HE21 H 7.52 0.01 2 1067 98 99 GLN HE22 H 6.84 0.01 2 1068 98 99 GLN C C 175.82 0.20 1 1069 98 99 GLN CA C 55.95 0.20 1 1070 98 99 GLN CB C 29.66 0.20 1 1071 98 99 GLN CG C 33.73 0.20 1 1072 98 99 GLN CD C 180.50 0.20 1 1073 98 99 GLN N N 119.97 0.20 1 1074 98 99 GLN NE2 N 112.33 0.20 1 1075 99 100 LYS H H 8.24 0.01 1 1076 99 100 LYS HA H 4.27 0.01 1 1077 99 100 LYS HB2 H 1.75 0.01 2 1078 99 100 LYS HB3 H 1.68 0.01 2 1079 99 100 LYS HG2 H 1.35 0.01 2 1080 99 100 LYS HG3 H 1.31 0.01 2 1081 99 100 LYS HD3 H 1.66 0.01 2 1082 99 100 LYS HE2 H 2.94 0.01 1 1083 99 100 LYS HE3 H 2.94 0.01 1 1084 99 100 LYS C C 176.00 0.20 1 1085 99 100 LYS CA C 56.11 0.20 1 1086 99 100 LYS CB C 33.29 0.20 1 1087 99 100 LYS CG C 24.65 0.20 1 1088 99 100 LYS CD C 29.25 0.20 1 1089 99 100 LYS CE C 42.03 0.20 1 1090 99 100 LYS N N 122.70 0.20 1 1091 100 101 ARG H H 8.21 0.01 1 1092 100 101 ARG HA H 4.30 0.01 1 1093 100 101 ARG HB2 H 1.67 0.01 2 1094 100 101 ARG HB3 H 1.80 0.01 2 1095 100 101 ARG HG2 H 1.59 0.01 2 1096 100 101 ARG HG3 H 1.54 0.01 2 1097 100 101 ARG HD2 H 3.18 0.01 1 1098 100 101 ARG HD3 H 3.18 0.01 1 1099 100 101 ARG C C 174.85 0.20 1 1100 100 101 ARG CA C 56.25 0.20 1 1101 100 101 ARG CB C 31.25 0.20 1 1102 100 101 ARG CG C 27.00 0.20 1 1103 100 101 ARG CD C 43.30 0.20 1 1104 100 101 ARG N N 122.94 0.20 1 1105 101 102 PHE H H 7.69 0.01 1 1106 101 102 PHE HA H 4.44 0.01 1 1107 101 102 PHE HB2 H 2.97 0.01 2 1108 101 102 PHE HB3 H 3.19 0.01 2 1109 101 102 PHE HD1 H 7.23 0.01 1 1110 101 102 PHE HD2 H 7.23 0.01 1 1111 101 102 PHE HE1 H 7.33 0.01 1 1112 101 102 PHE HE2 H 7.33 0.01 1 1113 101 102 PHE CA C 59.01 0.20 1 1114 101 102 PHE CB C 40.49 0.20 1 1115 101 102 PHE CD1 C 132.11 0.20 1 1116 101 102 PHE CD2 C 132.11 0.20 1 1117 101 102 PHE CE1 C 131.21 0.20 1 1118 101 102 PHE CE2 C 131.21 0.20 1 1119 101 102 PHE N N 125.36 0.20 1 stop_ save_