data_4437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an EGF module pair from the Plasmodium falciparum merozoite surface protein 1 ; _BMRB_accession_number 4437 _BMRB_flat_file_name bmr4437.str _Entry_type original _Submission_date 1999-10-12 _Accession_date 1999-10-12 _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 MORGAN W. D. . 2 BIRDSALL B. . . 3 FRENKIEL T. A. . 4 GRADWELL M. G. . 5 BURGHAUS P. A. . 6 SYED S. E.H. . 7 UTHAIPIBULL C. . . 8 HOLDER A. A. . 9 FEENEY J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 557 "13C chemical shifts" 339 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-12-22 original author . stop_ _Original_release_date 1999-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of an EGF module pair from the Plasmodium falciparum merozoite surface protein 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99272559 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MORGAN W. D. . 2 BIRDSALL B. . . 3 FRENKIEL T. A. . 4 GRADWELL M. G. . 5 BURGHAUS P. A. . 6 SYED S. E.H. . 7 UTHAIPIBULL C. . . 8 HOLDER A. A. . 9 FEENEY J. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'JOURNAL OF MOLECULAR BIOLOGY' _Journal_volume 289 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 113 _Page_last 122 _Year 1999 _Details . loop_ _Keyword 'EGF-LIKE DOMAIN' EXTRACELLULAR 'MODULAR PROTEIN' 'SURFACE ANTIGEN' 'MALARIA VACCINE COMPONENT' stop_ save_ ################################## # Molecular system description # ################################## save_system_MSP-1 _Saveframe_category molecular_system _Mol_system_name 'MEROZOITE SURFACE PROTEIN 1' _Abbreviation_common MSP-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MSP-1 $MSP-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MSP-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'MEROZOITE SURFACE PROTEIN 1' _Abbreviation_common MSP-1 _Molecular_mass 11604 _Mol_thiol_state 'fully oxidized' _Details 'C-TERMINAL FRAGMENT EGF-LIKE DOMAIN PAIR' ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; NISQHQCVKKQCPQNSGCFR HLDEREECKCLLNYKQEGDK CVENPNPTCNENNGGCDADA KCTEEDSGSNGKKITCECTK PDSYPLFDGIFCSSSN ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ILE 3 SER 4 GLN 5 HIS 6 GLN 7 CYS 8 VAL 9 LYS 10 LYS 11 GLN 12 CYS 13 PRO 14 GLN 15 ASN 16 SER 17 GLY 18 CYS 19 PHE 20 ARG 21 HIS 22 LEU 23 ASP 24 GLU 25 ARG 26 GLU 27 GLU 28 CYS 29 LYS 30 CYS 31 LEU 32 LEU 33 ASN 34 TYR 35 LYS 36 GLN 37 GLU 38 GLY 39 ASP 40 LYS 41 CYS 42 VAL 43 GLU 44 ASN 45 PRO 46 ASN 47 PRO 48 THR 49 CYS 50 ASN 51 GLU 52 ASN 53 ASN 54 GLY 55 GLY 56 CYS 57 ASP 58 ALA 59 ASP 60 ALA 61 LYS 62 CYS 63 THR 64 GLU 65 GLU 66 ASP 67 SER 68 GLY 69 SER 70 ASN 71 GLY 72 LYS 73 LYS 74 ILE 75 THR 76 CYS 77 GLU 78 CYS 79 THR 80 LYS 81 PRO 82 ASP 83 SER 84 TYR 85 PRO 86 LEU 87 PHE 88 ASP 89 GLY 90 ILE 91 PHE 92 CYS 93 SER 94 SER 95 SER 96 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 1CEJ "Solution Structure Of An Egf Module Pair From The Plasmodium Falciparum Merozoite Surface Protein 1" 100.00 96 100.00 100.00 2.41e-61 PDB 1OB1 "Crystal Structure Of A Fab Complex Whith Plasmodium Falciparum Msp1-19" 96.88 99 100.00 100.00 1.32e-59 PDB 2FLG "Solution Structure Of An Egf-Like Domain From The Plasmodium Falciparum Merozoite Surface Protein 1" 50.00 49 100.00 100.00 3.97e-25 DBJ BAA02605 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 569 98.96 98.96 9.69e-61 DBJ BAA02607 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 569 98.96 100.00 7.78e-61 DBJ BAA02609 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 569 98.96 100.00 8.02e-61 DBJ BAA02610 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 569 98.96 100.00 8.54e-61 DBJ BAA02611 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 569 98.96 100.00 7.78e-61 EMBL CAA26676 "unnamed protein product [Plasmodium falciparum]" 100.00 1639 100.00 100.00 5.10e-60 EMBL CAA27070 "precursor for the major merozoite surface antigens [Plasmodium falciparum]" 100.00 1630 100.00 100.00 4.77e-60 EMBL CAA27446 "unnamed protein product [Plasmodium falciparum]" 100.00 1726 98.96 100.00 1.98e-59 EMBL CAA33163 "gp195 surface antigen preprotein [Plasmodium falciparum]" 100.00 1639 100.00 100.00 5.10e-60 EMBL CAA71607 "msa1, partial [Plasmodium falciparum]" 100.00 219 100.00 100.00 1.40e-63 GB AAA29611 "major merozoite surface antigen [Plasmodium falciparum]" 100.00 1726 98.96 100.00 2.04e-59 GB AAA29709 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 400 100.00 100.00 9.72e-63 GB AAA62217 "merozoite surface protein 1, 42 kDa C-terminal region, partial [Plasmodium falciparum]" 96.88 373 97.85 100.00 1.38e-59 GB AAA62218 "merozoite surface protein 1, 42 kDa C-terminal region, partial [Plasmodium falciparum]" 96.88 373 100.00 100.00 1.96e-60 GB AAA62219 "merozoite surface protein 1, 42 kDa C-terminal region, partial [Plasmodium falciparum]" 96.88 373 100.00 100.00 1.74e-60 SP P04932 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p190; F" 100.00 1630 100.00 100.00 4.77e-60 SP P04933 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p195; F" 100.00 1639 100.00 100.00 5.10e-60 SP P04934 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p195; F" 100.00 1726 98.96 100.00 1.98e-59 SP P19598 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p190; F" 100.00 1682 100.00 100.00 4.32e-60 SP P50495 "RecName: Full=Merozoite surface protein 1; AltName: Full=Gp195; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; " 100.00 1726 98.96 100.00 2.04e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Cell_type _Fraction _Gene_mnemonic _Details $MSP-1 'malaria parasite P. falciparum' 5833 Eukaryota . PLASMODIUM FALCIPARUM T9/94 'MEROZOITE STAGE' EXTRACELLULAR MSP-1 GPI-ANCHOR 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 $MSP-1 'recombinant technology' 'PICHIA PASTORIS' PICHIA(KOMAGATAELLA) PASTORIS SMD1168 PLASMID PIC9K 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MSP-1 . mM 2.1 2.6 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Plus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label . save_ save_2D-ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-ROESY _Sample_label . save_ save_3D-[15N]NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N]NOESY-HSQC _Sample_label . save_ save_3D-{15N]ROESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-{15N]ROESY-HSQC _Sample_label . save_ save_3D-[13C]HMQC-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[13C]HMQC-NOESY _Sample_label . save_ save_4D-[13C]HMQC-NOESY-[13C]HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-[13C]HMQC-NOESY-[13C]HSQC _Sample_label . save_ save_4D-[13C]HMQC-NOESY-[15N]HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-[13C]HMQC-NOESY-[15N]HSQC _Sample_label . save_ save_2D-DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-DQF-COSY _Sample_label . save_ save_3D-HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHA _Sample_label . save_ save_3D-HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHB _Sample_label . save_ save_3D-HN(C0)HB_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HN(C0)HB _Sample_label . save_ save_2D-[15N][13Cgamma]-SPINECHO-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[15N][13Cgamma]-SPINECHO-HSQC _Sample_label . save_ save_2D-[13C'][13Cgamma]-SPINECHO-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[13C'][13Cgamma]-SPINECHO-HSQC _Sample_label . save_ save_3D-LRCH_14 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-LRCH _Sample_label . save_ save_2D-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label . save_ save_2D-[15N]HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[15N]HSQC _Sample_label . save_ save_2D-[13C]HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[13C]HSQC _Sample_label . save_ save_3D-[15N]-TOCSY-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N]-TOCSY-HSQC _Sample_label . save_ save_3D-HCCH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HCCH-TOCSY _Sample_label . save_ save_3D-CBCA(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCA(CO)NH _Sample_label . save_ save_3D-CBCANH_21 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCANH _Sample_label . save_ save_3D-HNCO_22 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-ROESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N]NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-{15N]ROESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[13C]HMQC-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-[13C]HMQC-NOESY-[13C]HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-[13C]HMQC-NOESY-[15N]HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HN(C0)HB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[15N][13Cgamma]-SPINECHO-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[13C'][13Cgamma]-SPINECHO-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-LRCH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[15N]HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-[13C]HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N]-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_21 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_22 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 0.5 K 'ionic strength' 0.35 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; PROTECTED BACKBONE AMIDE GROUPS (SLOWLY EXCHANGING IN D2O) FOR RESIDUES: GLY 17 , PHE 19 , GLU 27 , LYS 29 , LEU 31 , TYR 34 , LYS 35 , VAL 42 , CYS 56 , ASP 57 , ALA 60 , LYS 61 , THR 63 , THR 75 , GLU 77 , LEU 86 , GLY 89 , ILE 90 , PHE 91 BROAD HN SIGNALS IN [15-N]-HSQC OBSERVED FOR RESIDUES: VAL 8 , LYS 9 , LYS 10 , CYS 18 , ARG 20 TWO BACKBONE HN CROSSPEAKS OBSERVED FOR RESIDUES: HIS 5 : 7.78,113.8 / 7.74,113.5 GLN 6 : 7.44,122.6 / 7.40,122.4 TWO AVERAGED NH*/HH* SIGNALS OBSERVED FOR RESIDUES: ARG 20 , ARG 25 : NOT SPECIFICALLY ASSIGNED TO INDIVIDUAL ARGININES LYS 29 NZ/HZ* SIGNAL: TENTATIVELY ASSIGNED TO LYS 29 (BURIED LYSINE SIDE CHAIN) BASED ON GREATER PROTECTION FROM H2O EXCHANGE THAN OTHER LYSINE NZ/HZ* SIGNALS ASPARAGINE SIDE CHAIN AMIDE SIGNALS: PROBABLE OVERLAPPING CROSSPEAKS ~112 PPM [15-N] FOR ASN 1 , ASN 70 , ASN 96 ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chem_shift_ref _Mol_system_component_name MSP-1 _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 ASN H H 8.29 0.02 1 2 . 1 ASN HA H 4.60 0.02 1 3 . 1 ASN HB2 H 2.86 0.02 2 4 . 1 ASN HB3 H 2.75 0.02 2 5 . 1 ASN CA C 55.5 0.6 1 6 . 1 ASN CB C 40.9 0.6 1 7 . 1 ASN N N 125.8 0.3 1 8 . 2 ILE H H 8.29 0.02 1 9 . 2 ILE HA H 4.25 0.02 1 10 . 2 ILE HB H 1.97 0.02 1 11 . 2 ILE HG12 H 1.39 0.02 2 12 . 2 ILE HG13 H 1.19 0.02 2 13 . 2 ILE HG2 H 0.92 0.02 1 14 . 2 ILE HD1 H 0.81 0.02 1 15 . 2 ILE C C 173.8 0.6 1 16 . 2 ILE CA C 62.2 0.6 1 17 . 2 ILE CB C 38.7 0.6 1 18 . 2 ILE CG1 C 27.5 0.6 1 19 . 2 ILE CG2 C 18.2 0.6 1 20 . 2 ILE CD1 C 13.7 0.6 1 21 . 2 ILE N N 121.1 0.3 1 22 . 3 SER H H 8.47 0.02 1 23 . 3 SER HA H 4.20 0.02 1 24 . 3 SER HB2 H 3.90 0.02 1 25 . 3 SER HB3 H 3.90 0.02 1 26 . 3 SER CA C 60.9 0.6 1 27 . 3 SER CB C 63.3 0.6 1 28 . 3 SER N N 119.3 0.3 1 29 . 4 GLN H H 8.32 0.02 1 30 . 4 GLN HA H 4.02 0.02 1 31 . 4 GLN HB2 H 1.88 0.02 1 32 . 4 GLN HB3 H 1.88 0.02 1 33 . 4 GLN HG2 H 1.75 0.02 1 34 . 4 GLN HG3 H 1.75 0.02 1 35 . 4 GLN CA C 57.7 0.6 1 36 . 4 GLN CB C 27.9 0.6 1 37 . 4 GLN CG C 32.7 0.6 1 38 . 4 GLN N N 121.6 0.3 1 39 . 5 HIS H H 7.76 0.02 9 40 . 5 HIS HA H 5.09 0.02 1 41 . 5 HIS HB2 H 2.70 0.02 1 42 . 5 HIS HB3 H 2.70 0.02 1 43 . 5 HIS HD2 H 6.87 0.02 1 44 . 5 HIS HE1 H 7.92 0.02 1 45 . 5 HIS C C 175.7 0.6 1 46 . 5 HIS CA C 54.8 0.6 1 47 . 5 HIS CB C 29.2 0.6 1 48 . 5 HIS N N 113.6 0.3 9 49 . 6 GLN H H 7.42 0.02 9 50 . 6 GLN HA H 4.43 0.02 1 51 . 6 GLN HB2 H 2.05 0.02 1 52 . 6 GLN HB3 H 2.05 0.02 1 53 . 6 GLN HG2 H 2.42 0.02 1 54 . 6 GLN HG3 H 2.42 0.02 1 55 . 6 GLN HE21 H 7.59 0.02 5 56 . 6 GLN HE22 H 6.92 0.02 5 57 . 6 GLN C C 175.7 0.6 1 58 . 6 GLN CA C 55.1 0.6 1 59 . 6 GLN CB C 28.8 0.6 1 60 . 6 GLN CG C 33.8 0.6 1 61 . 6 GLN N N 122.5 0.3 9 62 . 6 GLN NE2 N 112.6 0.3 5 63 . 7 CYS H H 9.18 0.02 1 64 . 7 CYS HA H 4.09 0.02 1 65 . 7 CYS HB2 H 3.31 0.02 2 66 . 7 CYS HB3 H 3.11 0.02 2 67 . 7 CYS C C 174.4 0.6 1 68 . 7 CYS CA C 56.6 0.6 1 69 . 7 CYS CB C 42.3 0.6 1 70 . 7 CYS N N 124.5 0.3 1 71 . 8 VAL H H 10.42 0.02 1 72 . 8 VAL HA H 4.33 0.02 1 73 . 8 VAL HB H 2.15 0.02 1 74 . 8 VAL HG1 H 0.84 0.02 2 75 . 8 VAL HG2 H 0.82 0.02 2 76 . 8 VAL C C 176.6 0.6 1 77 . 8 VAL CA C 62.5 0.6 1 78 . 8 VAL CB C 34.4 0.6 1 79 . 8 VAL CG1 C 21.5 0.6 2 80 . 8 VAL CG2 C 19.7 0.6 2 81 . 8 VAL N N 119.1 0.3 1 82 . 9 LYS H H 9.42 0.02 1 83 . 9 LYS HA H 4.51 0.02 1 84 . 9 LYS HB2 H 1.81 0.02 4 85 . 9 LYS HB3 H 1.81 0.02 4 86 . 9 LYS HG2 H 1.41 0.02 4 87 . 9 LYS HG3 H 1.41 0.02 4 88 . 9 LYS HE2 H 3.33 0.02 1 89 . 9 LYS HE3 H 3.33 0.02 1 90 . 9 LYS CA C 57.7 0.6 1 91 . 9 LYS N N 124.1 0.03 1 92 . 10 LYS H H 8.94 0.02 1 93 . 10 LYS HA H 4.06 0.02 1 94 . 10 LYS HB2 H 1.86 0.02 1 95 . 10 LYS HB3 H 1.86 0.02 1 96 . 10 LYS HG2 H 1.29 0.02 1 97 . 10 LYS HG3 H 1.29 0.02 1 98 . 10 LYS HD2 H 1.70 0.02 2 99 . 10 LYS HD3 H 1.59 0.02 2 100 . 10 LYS HE2 H 3.04 0.02 1 101 . 10 LYS HE3 H 3.04 0.02 1 102 . 10 LYS CA C 57.1 0.6 1 103 . 10 LYS CB C 34.3 0.6 1 104 . 10 LYS CG C 25.6 0.6 1 105 . 10 LYS CD C 29.6 0.6 1 106 . 10 LYS CE C 42.4 0.6 1 107 . 10 LYS N N 122.4 0.3 1 108 . 11 GLN HA H 4.47 0.02 1 109 . 11 GLN HB2 H 2.03 0.02 2 110 . 11 GLN HB3 H 1.89 0.02 2 111 . 11 GLN HG2 H 2.28 0.02 1 112 . 11 GLN HG3 H 2.28 0.02 1 113 . 11 GLN HE21 H 7.45 0.02 2 114 . 11 GLN HE22 H 6.84 0.02 2 115 . 11 GLN CA C 54.4 0.6 1 116 . 11 GLN CB C 28.7 0.6 1 117 . 11 GLN CG C 33.8 0.6 1 118 . 11 GLN NE2 N 112.9 0.3 1 119 . 12 CYS HA H 5.09 0.02 1 120 . 12 CYS HB2 H 3.49 0.02 2 121 . 12 CYS HB3 H 2.34 0.02 2 122 . 12 CYS CA C 52.4 0.6 1 123 . 12 CYS CB C 37.2 0.6 1 124 . 13 PRO HA H 4.55 0.02 1 125 . 13 PRO HB2 H 2.45 0.02 1 126 . 13 PRO HB3 H 1.94 0.02 1 127 . 13 PRO HG2 H 1.73 0.02 2 128 . 13 PRO HG3 H 2.04 0.02 2 129 . 13 PRO HD2 H 3.43 0.02 2 130 . 13 PRO HD3 H 3.80 0.02 2 131 . 13 PRO C C 176.4 0.6 1 132 . 13 PRO CA C 62.6 0.6 1 133 . 13 PRO CB C 33.0 0.6 1 134 . 13 PRO CG C 27.5 0.6 1 135 . 13 PRO CD C 50.6 0.6 1 136 . 14 GLN H H 8.48 0.02 1 137 . 14 GLN HA H 4.01 0.02 1 138 . 14 GLN HB2 H 1.94 0.02 1 139 . 14 GLN HB3 H 1.94 0.02 1 140 . 14 GLN HG2 H 2.42 0.02 1 141 . 14 GLN HG3 H 2.42 0.02 1 142 . 14 GLN HE21 H 7.59 0.02 5 143 . 14 GLN HE22 H 6.92 0.02 5 144 . 14 GLN C C 176.6 0.6 1 145 . 14 GLN CA C 57.4 0.6 1 146 . 14 GLN CB C 28.6 0.6 1 147 . 14 GLN CG C 33.8 0.6 1 148 . 14 GLN N N 120.5 0.3 1 149 . 14 GLN NE2 N 112.6 0.3 5 150 . 15 ASN H H 8.93 0.02 1 151 . 15 ASN HA H 3.77 0.02 1 152 . 15 ASN HB2 H 2.58 0.02 1 153 . 15 ASN HB3 H 1.09 0.02 1 154 . 15 ASN HD21 H 6.97 0.02 1 155 . 15 ASN HD22 H 7.12 0.02 1 156 . 15 ASN C C 171.9 0.6 1 157 . 15 ASN CA C 54.6 0.6 1 158 . 15 ASN CB C 36.3 0.6 1 159 . 15 ASN N N 115.8 0.3 1 160 . 15 ASN ND2 N 115.4 0.3 1 161 . 16 SER H H 7.34 0.02 1 162 . 16 SER HA H 4.93 0.02 1 163 . 16 SER HB2 H 3.62 0.02 2 164 . 16 SER HB3 H 3.52 0.02 2 165 . 16 SER C C 173.5 0.6 1 166 . 16 SER CA C 57.5 0.6 1 167 . 16 SER CB C 67.9 0.6 1 168 . 16 SER N N 109.9 0.3 1 169 . 17 GLY H H 8.92 0.02 1 170 . 17 GLY HA2 H 3.83 0.02 1 171 . 17 GLY HA3 H 2.06 0.02 1 172 . 17 GLY CA C 42.6 0.6 1 173 . 17 GLY N N 108.5 0.3 1 174 . 18 CYS H H 7.01 0.02 1 175 . 18 CYS HA H 5.63 0.02 1 176 . 18 CYS HB2 H 3.01 0.02 1 177 . 18 CYS HB3 H 3.01 0.02 1 178 . 18 CYS C C 172.5 0.6 1 179 . 18 CYS CA C 55.8 0.6 1 180 . 18 CYS CB C 43.2 0.6 1 181 . 18 CYS N N 120.5 0.3 1 182 . 19 PHE H H 9.12 0.02 1 183 . 19 PHE HA H 4.43 0.02 1 184 . 19 PHE HB2 H 1.70 0.02 2 185 . 19 PHE HB3 H 0.62 0.02 2 186 . 19 PHE HD1 H 6.12 0.02 1 187 . 19 PHE HD2 H 6.12 0.02 1 188 . 19 PHE HE1 H 6.30 0.02 1 189 . 19 PHE HE2 H 6.30 0.02 1 190 . 19 PHE HZ H 6.37 0.02 1 191 . 19 PHE C C 172.3 0.6 1 192 . 19 PHE CA C 57.0 0.6 1 193 . 19 PHE CB C 41.7 0.6 1 194 . 19 PHE N N 132.0 0.6 1 195 . 20 ARG H H 7.76 0.02 1 196 . 20 ARG HA H 4.83 0.02 1 197 . 20 ARG HB2 H 1.26 0.02 2 198 . 20 ARG HB3 H 0.99 0.02 2 199 . 20 ARG HG2 H 1.59 0.02 2 200 . 20 ARG HG3 H 1.42 0.02 2 201 . 20 ARG HD2 H 3.35 0.02 2 202 . 20 ARG HD3 H 3.10 0.02 2 203 . 20 ARG HE H 7.18 0.02 1 204 . 20 ARG HH11 H 6.23 0.02 5 205 . 20 ARG HH12 H 6.23 0.02 5 206 . 20 ARG HH21 H 6.23 0.02 5 207 . 20 ARG HH22 H 6.23 0.02 5 208 . 20 ARG C C 174.7 0.6 1 209 . 20 ARG CA C 54.3 0.6 1 210 . 20 ARG CB C 32.3 0.6 1 211 . 20 ARG CG C 28.0 0.6 1 212 . 20 ARG CD C 44.1 0.6 1 213 . 20 ARG N N 129.4 0.3 1 214 . 20 ARG NE N 85.0 0.3 1 215 . 20 ARG NH1 N 70.1 0.3 5 216 . 20 ARG NH2 N 70.1 0.3 5 217 . 21 HIS H H 9.30 0.02 1 218 . 21 HIS HA H 4.50 0.02 1 219 . 21 HIS HB2 H 3.52 0.02 2 220 . 21 HIS HB3 H 3.44 0.02 2 221 . 21 HIS HD2 H 7.02 0.02 1 222 . 21 HIS HE1 H 8.44 0.02 1 223 . 21 HIS C C 177.6 0.6 1 224 . 21 HIS CA C 56.4 0.6 1 225 . 21 HIS CB C 32.2 0.6 1 226 . 21 HIS N N 125.9 0.3 1 227 . 22 LEU H H 9.30 0.02 1 228 . 22 LEU HA H 4.11 0.02 1 229 . 22 LEU HB2 H 1.87 0.02 1 230 . 22 LEU HB3 H 1.65 0.02 1 231 . 22 LEU HG H 1.87 0.02 1 232 . 22 LEU HD1 H 0.77 0.02 2 233 . 22 LEU HD2 H 0.98 0.02 2 234 . 22 LEU C C 177.7 0.6 1 235 . 22 LEU CA C 57.7 0.6 1 236 . 22 LEU CB C 40.8 0.6 1 237 . 22 LEU CG C 27.6 0.6 1 238 . 22 LEU CD1 C 22.6 0.6 2 239 . 22 LEU CD2 C 25.3 0.6 2 240 . 22 LEU N N 122.0 0.3 1 241 . 23 ASP H H 7.86 0.02 1 242 . 23 ASP HA H 4.52 0.02 1 243 . 23 ASP HB2 H 3.10 0.02 1 244 . 23 ASP HB3 H 2.53 0.02 1 245 . 23 ASP C C 176.8 0.6 1 246 . 23 ASP CA C 53.6 0.6 1 247 . 23 ASP CB C 39.7 0.6 1 248 . 23 ASP N N 116.9 0.3 1 249 . 24 GLU H H 8.01 0.02 1 250 . 24 GLU HA H 3.63 0.02 1 251 . 24 GLU HB2 H 2.57 0.02 2 252 . 24 GLU HB3 H 2.17 0.02 2 253 . 24 GLU HG2 H 2.14 0.02 1 254 . 24 GLU HG3 H 2.14 0.02 1 255 . 24 GLU C C 176.1 0.6 1 256 . 24 GLU CA C 59.4 0.6 1 257 . 24 GLU CB C 27.5 0.6 1 258 . 24 GLU CG C 37.0 0.6 1 259 . 24 GLU N N 110.3 0.3 1 260 . 25 ARG H H 8.04 0.02 1 261 . 25 ARG HA H 4.24 0.02 1 262 . 25 ARG HB2 H 1.84 0.02 2 263 . 25 ARG HB3 H 1.75 0.02 2 264 . 25 ARG HG2 H 1.56 0.02 1 265 . 25 ARG HG3 H 1.56 0.02 1 266 . 25 ARG HD2 H 3.16 0.02 1 267 . 25 ARG HD3 H 3.16 0.02 1 268 . 25 ARG HE H 8.01 0.02 1 269 . 25 ARG HH11 H 6.71 0.02 5 270 . 25 ARG HH12 H 6.71 0.02 5 271 . 25 ARG HH21 H 6.71 0.02 5 272 . 25 ARG HH22 H 6.71 0.02 5 273 . 25 ARG C C 175.6 0.6 1 274 . 25 ARG CA C 57.8 0.6 1 275 . 25 ARG CB C 31.0 0.6 1 276 . 25 ARG CG C 28.3 0.6 1 277 . 25 ARG CD C 43.5 0.6 1 278 . 25 ARG N N 121.9 0.3 1 279 . 25 ARG NE N 85.8 0.3 1 280 . 25 ARG NH1 N 70.3 0.3 5 281 . 25 ARG NH2 N 70.3 0.3 5 282 . 26 GLU H H 8.69 0.02 1 283 . 26 GLU HA H 5.40 0.02 1 284 . 26 GLU HB2 H 1.90 0.02 1 285 . 26 GLU HB3 H 1.90 0.02 1 286 . 26 GLU HG2 H 2.63 0.02 2 287 . 26 GLU HG3 H 2.09 0.02 2 288 . 26 GLU C C 173.6 0.6 1 289 . 26 GLU CA C 55.6 0.6 1 290 . 26 GLU CB C 31.5 0.6 1 291 . 26 GLU CG C 37.9 0.6 1 292 . 26 GLU N N 124.3 0.3 1 293 . 27 GLU H H 9.07 0.02 1 294 . 27 GLU HA H 4.84 0.02 1 295 . 27 GLU HB2 H 2.15 0.02 2 296 . 27 GLU HB3 H 2.27 0.02 2 297 . 27 GLU HG2 H 2.48 0.02 2 298 . 27 GLU HG3 H 2.32 0.02 2 299 . 27 GLU C C 174.5 0.6 1 300 . 27 GLU CA C 54.6 0.6 1 301 . 27 GLU CB C 34.8 0.6 1 302 . 27 GLU CG C 36.5 0.6 1 303 . 27 GLU N N 123.9 0.3 1 304 . 28 CYS H H 8.88 0.02 1 305 . 28 CYS HA H 5.65 0.02 1 306 . 28 CYS HB2 H 3.00 0.02 2 307 . 28 CYS HB3 H 2.81 0.02 2 308 . 28 CYS C C 175.5 0.6 1 309 . 28 CYS CA C 53.0 0.6 1 310 . 28 CYS CB C 40.9 0.6 1 311 . 28 CYS N N 122.0 0.3 1 312 . 29 LYS H H 8.76 0.02 1 313 . 29 LYS HA H 4.56 0.02 1 314 . 29 LYS HB2 H 1.40 0.02 1 315 . 29 LYS HB3 H 1.40 0.02 1 316 . 29 LYS HG2 H 1.38 0.02 1 317 . 29 LYS HG3 H 1.38 0.02 1 318 . 29 LYS HD2 H 1.13 0.02 2 319 . 29 LYS HD3 H 0.92 0.02 2 320 . 29 LYS HE2 H 2.86 0.02 1 321 . 29 LYS HE3 H 2.86 0.02 1 322 . 29 LYS HZ H 7.23 0.02 5 323 . 29 LYS C C 174.6 0.6 1 324 . 29 LYS CA C 56.4 0.6 1 325 . 29 LYS CB C 38.4 0.6 1 326 . 29 LYS CG C 25.8 0.6 1 327 . 29 LYS CD C 29.6 0.6 1 328 . 29 LYS CE C 42.4 0.6 1 329 . 29 LYS N N 124.0 0.3 1 330 . 29 LYS NZ N 33.0 0.3 5 331 . 30 CYS H H 8.78 0.02 1 332 . 30 CYS HA H 4.65 0.02 1 333 . 30 CYS HB2 H 2.49 0.02 1 334 . 30 CYS HB3 H 3.01 0.02 1 335 . 30 CYS C C 173.3 0.6 1 336 . 30 CYS CA C 54.6 0.6 1 337 . 30 CYS CB C 35.9 0.6 1 338 . 30 CYS N N 121.7 0.3 1 339 . 31 LEU H H 7.81 0.02 1 340 . 31 LEU HA H 4.23 0.02 1 341 . 31 LEU HB2 H 1.39 0.02 1 342 . 31 LEU HB3 H 1.73 0.02 1 343 . 31 LEU HG H 0.94 0.02 1 344 . 31 LEU HD1 H 0.68 0.02 1 345 . 31 LEU HD2 H 0.77 0.02 1 346 . 31 LEU C C 176.2 0.6 1 347 . 31 LEU CA C 54.8 0.6 1 348 . 31 LEU CB C 42.5 0.6 1 349 . 31 LEU CG C 27.1 0.6 1 350 . 31 LEU CD1 C 26.0 0.6 1 351 . 31 LEU CD2 C 21.9 0.6 1 352 . 31 LEU N N 119.2 0.3 1 353 . 32 LEU H H 8.91 0.02 1 354 . 32 LEU HA H 4.26 0.02 1 355 . 32 LEU HB2 H 1.75 0.02 1 356 . 32 LEU HB3 H 1.32 0.02 1 357 . 32 LEU HG H 1.77 0.02 1 358 . 32 LEU HD1 H 0.96 0.02 1 359 . 32 LEU HD2 H 0.77 0.02 1 360 . 32 LEU C C 179.0 0.6 1 361 . 32 LEU CA C 56.4 0.6 1 362 . 32 LEU CB C 42.1 0.6 1 363 . 32 LEU CG C 26.9 0.6 1 364 . 32 LEU CD1 C 26.0 0.6 1 365 . 32 LEU CD2 C 23.4 0.6 1 366 . 32 LEU N N 118.4 0.3 1 367 . 33 ASN H H 8.84 0.02 1 368 . 33 ASN HA H 3.90 0.02 1 369 . 33 ASN HB2 H 3.26 0.02 1 370 . 33 ASN HB3 H 2.88 0.02 1 371 . 33 ASN HD21 H 6.86 0.02 1 372 . 33 ASN HD22 H 7.25 0.02 1 373 . 33 ASN C C 173.8 0.6 1 374 . 33 ASN CA C 56.9 0.6 1 375 . 33 ASN CB C 37.3 0.6 1 376 . 33 ASN N N 110.8 0.3 1 377 . 33 ASN ND2 N 112.0 0.3 1 378 . 34 TYR H H 8.61 0.02 1 379 . 34 TYR HA H 5.02 0.02 1 380 . 34 TYR HB2 H 3.35 0.02 1 381 . 34 TYR HB3 H 2.52 0.02 1 382 . 34 TYR HD1 H 6.74 0.02 1 383 . 34 TYR HD2 H 6.74 0.02 1 384 . 34 TYR HE1 H 6.69 0.02 1 385 . 34 TYR HE2 H 6.69 0.02 1 386 . 34 TYR C C 174.7 0.6 1 387 . 34 TYR CA C 57.6 0.6 1 388 . 34 TYR CB C 41.0 0.6 1 389 . 34 TYR N N 118.6 0.3 1 390 . 35 LYS H H 9.99 0.02 1 391 . 35 LYS HA H 4.84 0.02 1 392 . 35 LYS HB2 H 1.82 0.02 1 393 . 35 LYS HB3 H 1.59 0.02 1 394 . 35 LYS HG2 H 1.18 0.02 1 395 . 35 LYS HG3 H 1.18 0.02 1 396 . 35 LYS HD2 H 1.48 0.02 1 397 . 35 LYS HD3 H 1.48 0.02 1 398 . 35 LYS HE2 H 2.89 0.02 1 399 . 35 LYS HE3 H 2.89 0.02 1 400 . 35 LYS C C 174.1 0.6 1 401 . 35 LYS CA C 54.2 0.6 1 402 . 35 LYS CB C 36.3 0.6 1 403 . 35 LYS CG C 24.1 0.6 1 404 . 35 LYS CD C 29.6 0.6 1 405 . 35 LYS CE C 41.6 0.6 1 406 . 35 LYS N N 119.7 0.3 1 407 . 36 GLN H H 8.77 0.02 1 408 . 36 GLN HA H 4.67 0.02 1 409 . 36 GLN HB2 H 2.06 0.02 1 410 . 36 GLN HB3 H 2.06 0.02 1 411 . 36 GLN HG2 H 2.35 0.02 1 412 . 36 GLN HG3 H 2.35 0.02 1 413 . 36 GLN HE21 H 7.50 0.02 2 414 . 36 GLN HE22 H 6.55 0.02 2 415 . 36 GLN C C 176.3 0.6 1 416 . 36 GLN CA C 56.7 0.6 1 417 . 36 GLN CB C 28.6 0.6 1 418 . 36 GLN CG C 33.7 0.6 1 419 . 36 GLN N N 124.9 0.3 1 420 . 36 GLN NE2 N 110.9 0.3 1 421 . 37 GLU H H 8.96 0.02 1 422 . 37 GLU HA H 4.51 0.02 1 423 . 37 GLU HB2 H 1.96 0.02 2 424 . 37 GLU HB3 H 1.80 0.02 2 425 . 37 GLU HG2 H 2.11 0.02 1 426 . 37 GLU HG3 H 2.11 0.02 1 427 . 37 GLU C C 176.2 0.6 1 428 . 37 GLU CA C 56.0 0.6 1 429 . 37 GLU CB C 31.9 0.6 1 430 . 37 GLU CG C 36.6 0.6 1 431 . 37 GLU N N 130.2 0.3 1 432 . 38 GLY H H 9.20 0.02 1 433 . 38 GLY HA2 H 3.69 0.02 1 434 . 38 GLY HA3 H 4.05 0.02 1 435 . 38 GLY C C 174.7 0.6 1 436 . 38 GLY CA C 47.4 0.6 1 437 . 38 GLY N N 118.4 0.3 1 438 . 39 ASP H H 8.81 0.02 1 439 . 39 ASP HA H 4.69 0.02 1 440 . 39 ASP HB2 H 2.78 0.02 1 441 . 39 ASP HB3 H 2.78 0.02 1 442 . 39 ASP C C 175.2 0.6 1 443 . 39 ASP CA C 54.2 0.6 1 444 . 39 ASP CB C 41.0 0.6 1 445 . 39 ASP N N 127.1 0.3 1 446 . 40 LYS H H 7.86 0.02 1 447 . 40 LYS HA H 4.71 0.02 1 448 . 40 LYS HB2 H 1.86 0.02 1 449 . 40 LYS HB3 H 1.86 0.02 1 450 . 40 LYS HG2 H 1.52 0.02 1 451 . 40 LYS HG3 H 1.52 0.02 1 452 . 40 LYS HD2 H 1.69 0.02 1 453 . 40 LYS HD3 H 1.69 0.02 1 454 . 40 LYS HE2 H 3.02 0.02 1 455 . 40 LYS HE3 H 3.02 0.02 1 456 . 40 LYS C C 175.4 0.6 1 457 . 40 LYS CA C 54.8 0.6 1 458 . 40 LYS CB C 36.3 0.6 1 459 . 40 LYS CG C 24.9 0.6 1 460 . 40 LYS CD C 29.0 0.6 1 461 . 40 LYS CE C 42.0 0.6 1 462 . 40 LYS N N 118.0 0.3 1 463 . 41 CYS H H 8.95 0.02 1 464 . 41 CYS HA H 5.29 0.02 1 465 . 41 CYS HB2 H 3.00 0.02 1 466 . 41 CYS HB3 H 2.58 0.02 1 467 . 41 CYS C C 174.4 0.6 1 468 . 41 CYS CA C 55.0 0.6 1 469 . 41 CYS CB C 41.9 0.6 1 470 . 41 CYS N N 119.8 0.3 1 471 . 42 VAL H H 9.35 0.02 1 472 . 42 VAL HA H 4.88 0.02 1 473 . 42 VAL HB H 2.32 0.02 1 474 . 42 VAL HG1 H 1.00 0.02 1 475 . 42 VAL HG2 H 0.88 0.02 1 476 . 42 VAL C C 175.6 0.6 1 477 . 42 VAL CA C 59.2 0.6 1 478 . 42 VAL CB C 35.2 0.6 1 479 . 42 VAL CG1 C 21.6 0.6 1 480 . 42 VAL CG2 C 19.3 0.6 1 481 . 42 VAL N N 118.7 0.3 1 482 . 43 GLU H H 9.18 0.02 1 483 . 43 GLU HA H 3.34 0.02 1 484 . 43 GLU HB2 H 1.84 0.02 2 485 . 43 GLU HB3 H 1.75 0.02 2 486 . 43 GLU HG2 H 2.15 0.02 2 487 . 43 GLU HG3 H 2.07 0.02 2 488 . 43 GLU C C 175.4 0.6 1 489 . 43 GLU CA C 59.0 0.6 1 490 . 43 GLU CB C 29.8 0.6 1 491 . 43 GLU CG C 36.8 0.6 1 492 . 43 GLU N N 123.4 0.3 1 493 . 44 ASN H H 8.25 0.02 1 494 . 44 ASN HA H 4.95 0.02 1 495 . 44 ASN HB2 H 2.72 0.02 2 496 . 44 ASN HB3 H 1.97 0.02 2 497 . 44 ASN HD21 H 8.07 0.02 2 498 . 44 ASN HD22 H 7.24 0.02 2 499 . 44 ASN CA C 48.5 0.6 1 500 . 44 ASN CB C 39.2 0.6 1 501 . 44 ASN N N 120.2 0.3 1 502 . 44 ASN ND2 N 112.1 0.3 1 503 . 45 PRO HA H 4.40 0.02 1 504 . 45 PRO HB2 H 2.31 0.02 1 505 . 45 PRO HB3 H 1.95 0.02 1 506 . 45 PRO HG2 H 1.97 0.02 1 507 . 45 PRO HG3 H 1.97 0.02 1 508 . 45 PRO HD2 H 3.86 0.02 2 509 . 45 PRO HD3 H 3.81 0.02 2 510 . 45 PRO C C 176.2 0.6 1 511 . 45 PRO CA C 63.7 0.6 1 512 . 45 PRO CB C 32.6 0.6 1 513 . 45 PRO CG C 26.8 0.6 1 514 . 45 PRO CD C 50.9 0.6 1 515 . 46 ASN H H 7.47 0.02 1 516 . 46 ASN HA H 5.09 0.02 1 517 . 46 ASN HB2 H 2.72 0.02 2 518 . 46 ASN HB3 H 2.43 0.02 2 519 . 46 ASN HD21 H 7.57 0.02 1 520 . 46 ASN HD22 H 6.91 0.02 1 521 . 46 ASN CA C 51.6 0.6 1 522 . 46 ASN CB C 40.1 0.6 1 523 . 46 ASN N N 114.0 0.3 1 524 . 46 ASN ND2 N 112.6 0.3 1 525 . 47 PRO HA H 4.34 0.02 1 526 . 47 PRO HB2 H 1.97 0.02 1 527 . 47 PRO HB3 H 1.77 0.02 1 528 . 47 PRO HG2 H 1.96 0.02 1 529 . 47 PRO HG3 H 1.96 0.02 1 530 . 47 PRO HD2 H 3.52 0.02 2 531 . 47 PRO HD3 H 3.39 0.02 2 532 . 47 PRO C C 175.5 0.6 1 533 . 47 PRO CA C 63.7 0.6 1 534 . 47 PRO CB C 32.4 0.6 1 535 . 47 PRO CG C 27.5 0.6 1 536 . 47 PRO CD C 49.8 0.6 1 537 . 48 THR H H 8.28 0.02 1 538 . 48 THR HA H 4.68 0.02 1 539 . 48 THR HB H 4.32 0.02 1 540 . 48 THR HG2 H 1.13 0.02 1 541 . 48 THR C C 174.5 0.6 1 542 . 48 THR CA C 59.1 0.6 1 543 . 48 THR CB C 69.9 0.6 1 544 . 48 THR CG2 C 19.3 0.6 1 545 . 48 THR N N 112.4 0.3 1 546 . 49 CYS H H 9.35 0.02 1 547 . 49 CYS HA H 4.44 0.02 1 548 . 49 CYS HB2 H 2.64 0.02 1 549 . 49 CYS HB3 H 3.14 0.02 1 550 . 49 CYS C C 175.8 0.6 1 551 . 49 CYS CA C 55.5 0.6 1 552 . 49 CYS CB C 37.7 0.6 1 553 . 49 CYS N N 125.3 0.3 1 554 . 50 ASN H H 8.36 0.02 1 555 . 50 ASN HA H 4.60 0.02 1 556 . 50 ASN HB2 H 2.88 0.02 1 557 . 50 ASN HB3 H 2.70 0.02 1 558 . 50 ASN HD21 H 7.60 0.02 2 559 . 50 ASN HD22 H 6.97 0.02 2 560 . 50 ASN C C 174.4 0.6 1 561 . 50 ASN CA C 54.8 0.6 1 562 . 50 ASN CB C 38.9 0.6 1 563 . 50 ASN N N 116.4 0.3 1 564 . 50 ASN ND2 N 113.6 0.3 1 565 . 51 GLU H H 7.43 0.02 1 566 . 51 GLU HA H 4.64 0.02 1 567 . 51 GLU HB2 H 1.96 0.02 2 568 . 51 GLU HB3 H 1.81 0.02 2 569 . 51 GLU HG2 H 2.12 0.02 1 570 . 51 GLU HG3 H 2.12 0.02 1 571 . 51 GLU C C 176.1 0.6 1 572 . 51 GLU CA C 55.3 0.6 1 573 . 51 GLU CB C 31.5 0.6 1 574 . 51 GLU CG C 36.1 0.6 1 575 . 51 GLU N N 119.2 0.3 1 576 . 52 ASN H H 9.57 0.02 1 577 . 52 ASN HA H 4.45 0.02 1 578 . 52 ASN HB2 H 3.14 0.02 1 579 . 52 ASN HB3 H 2.64 0.02 1 580 . 52 ASN HD21 H 6.99 0.02 1 581 . 52 ASN HD22 H 7.71 0.02 1 582 . 52 ASN C C 176.4 0.6 1 583 . 52 ASN CA C 54.2 0.6 1 584 . 52 ASN CB C 37.8 0.6 1 585 . 52 ASN N N 125.4 0.3 1 586 . 52 ASN ND2 N 112.8 0.3 1 587 . 53 ASN H H 9.31 0.02 1 588 . 53 ASN HA H 4.64 0.02 1 589 . 53 ASN HB2 H 3.25 0.02 1 590 . 53 ASN HB3 H 2.31 0.02 1 591 . 53 ASN HD21 H 6.95 0.02 1 592 . 53 ASN HD22 H 6.26 0.02 1 593 . 53 ASN C C 176.2 0.6 1 594 . 53 ASN CA C 54.1 0.6 1 595 . 53 ASN CB C 39.2 0.6 1 596 . 53 ASN N N 119.3 0.3 1 597 . 53 ASN ND2 N 111.6 0.3 1 598 . 54 GLY H H 7.92 0.02 1 599 . 54 GLY HA2 H 4.28 0.02 1 600 . 54 GLY HA3 H 3.67 0.02 1 601 . 54 GLY C C 173.0 0.6 1 602 . 54 GLY CA C 46.3 0.6 1 603 . 54 GLY N N 106.3 0.3 1 604 . 55 GLY H H 8.06 0.02 1 605 . 55 GLY HA2 H 4.39 0.02 1 606 . 55 GLY HA3 H 3.47 0.02 1 607 . 55 GLY C C 175.1 0.6 1 608 . 55 GLY CA C 44.4 0.6 1 609 . 55 GLY N N 105.3 0.3 1 610 . 56 CYS H H 7.77 0.02 1 611 . 56 CYS HA H 4.39 0.02 1 612 . 56 CYS HB2 H 3.12 0.02 1 613 . 56 CYS HB3 H 2.81 0.02 1 614 . 56 CYS C C 175.2 0.6 1 615 . 56 CYS CA C 53.1 0.6 1 616 . 56 CYS CB C 36.6 0.6 1 617 . 56 CYS N N 117.6 0.3 1 618 . 57 ASP H H 8.37 0.02 1 619 . 57 ASP HA H 3.98 0.02 1 620 . 57 ASP HB2 H 2.24 0.02 2 621 . 57 ASP HB3 H 2.03 0.02 2 622 . 57 ASP C C 176.0 0.6 1 623 . 57 ASP CA C 56.0 0.6 1 624 . 57 ASP CB C 45.0 0.6 1 625 . 57 ASP N N 122.3 0.3 1 626 . 58 ALA H H 8.48 0.02 1 627 . 58 ALA HA H 3.98 0.02 1 628 . 58 ALA HB H 1.41 0.02 1 629 . 58 ALA C C 178.9 0.6 1 630 . 58 ALA CA C 55.6 0.6 1 631 . 58 ALA CB C 19.1 0.6 1 632 . 58 ALA N N 127.2 0.3 1 633 . 59 ASP H H 9.11 0.02 1 634 . 59 ASP HA H 4.90 0.02 1 635 . 59 ASP HB2 H 2.44 0.02 1 636 . 59 ASP HB3 H 2.82 0.02 1 637 . 59 ASP C C 174.6 0.6 1 638 . 59 ASP CA C 53.9 0.6 1 639 . 59 ASP CB C 40.7 0.6 1 640 . 59 ASP N N 116.7 0.3 1 641 . 60 ALA H H 7.94 0.02 1 642 . 60 ALA HA H 5.13 0.02 1 643 . 60 ALA HB H 1.27 0.02 1 644 . 60 ALA C C 176.3 0.6 1 645 . 60 ALA CA C 50.5 0.6 1 646 . 60 ALA CB C 21.3 0.6 1 647 . 60 ALA N N 121.9 0.3 1 648 . 61 LYS H H 9.06 0.02 1 649 . 61 LYS HA H 4.54 0.02 1 650 . 61 LYS HB2 H 1.77 0.02 1 651 . 61 LYS HB3 H 1.77 0.02 1 652 . 61 LYS HG2 H 1.31 0.02 2 653 . 61 LYS HG3 H 1.39 0.02 2 654 . 61 LYS HD2 H 1.72 0.02 2 655 . 61 LYS HD3 H 1.63 0.02 2 656 . 61 LYS HE2 H 2.92 0.02 1 657 . 61 LYS HE3 H 2.92 0.02 1 658 . 61 LYS C C 175.7 0.6 1 659 . 61 LYS CA C 55.1 0.6 1 660 . 61 LYS CB C 34.1 0.6 1 661 . 61 LYS CG C 24.6 0.6 1 662 . 61 LYS CD C 29.1 0.6 1 663 . 61 LYS CE C 42.1 0.6 1 664 . 61 LYS N N 122.5 0.3 1 665 . 62 CYS H H 9.19 0.02 1 666 . 62 CYS HA H 5.32 0.02 1 667 . 62 CYS HB2 H 2.44 0.02 1 668 . 62 CYS HB3 H 2.80 0.02 1 669 . 62 CYS C C 174.5 0.6 1 670 . 62 CYS CA C 56.1 0.6 1 671 . 62 CYS CB C 37.6 0.6 1 672 . 62 CYS N N 131.5 0.3 1 673 . 63 THR H H 9.23 0.02 1 674 . 63 THR HA H 4.51 0.02 1 675 . 63 THR HB H 4.01 0.02 1 676 . 63 THR HG2 H 1.16 0.02 1 677 . 63 THR C C 172.2 0.6 1 678 . 63 THR CA C 62.8 0.6 1 679 . 63 THR CB C 71.5 0.6 1 680 . 63 THR CG2 C 22.0 0.6 1 681 . 63 THR N N 125.9 0.3 1 682 . 64 GLU H H 8.61 0.02 1 683 . 64 GLU HA H 5.12 0.02 1 684 . 64 GLU HB2 H 1.90 0.02 1 685 . 64 GLU HB3 H 1.90 0.02 1 686 . 64 GLU HG2 H 2.30 0.02 1 687 . 64 GLU HG3 H 2.30 0.02 1 688 . 64 GLU CA C 54.4 0.6 1 689 . 64 GLU CB C 32.0 0.6 1 690 . 64 GLU CG C 36.8 0.6 1 691 . 64 GLU N N 123.0 0.3 1 692 . 65 GLU H H 8.76 0.02 1 693 . 65 GLU HA H 4.60 0.02 1 694 . 65 GLU HB2 H 2.01 0.02 2 695 . 65 GLU HB3 H 1.86 0.02 2 696 . 65 GLU HG2 H 2.15 0.02 1 697 . 65 GLU HG3 H 2.15 0.02 1 698 . 65 GLU CA C 55.1 0.6 1 699 . 65 GLU CB C 32.9 0.6 1 700 . 65 GLU CG C 36.1 0.6 1 701 . 65 GLU N N 123.0 0.3 1 702 . 66 ASP H H 8.79 0.02 1 703 . 66 ASP HA H 4.80 0.02 1 704 . 66 ASP HB2 H 2.80 0.02 2 705 . 66 ASP HB3 H 2.58 0.02 2 706 . 66 ASP C C 176.4 0.6 1 707 . 66 ASP CA C 54.8 0.6 1 708 . 66 ASP CB C 41.2 0.6 1 709 . 66 ASP N N 123.9 0.3 1 710 . 67 SER H H 8.38 0.02 1 711 . 67 SER HA H 4.55 0.02 1 712 . 67 SER HB2 H 3.83 0.02 2 713 . 67 SER HB3 H 3.70 0.02 2 714 . 67 SER C C 175.4 0.6 1 715 . 67 SER CA C 58.0 0.6 1 716 . 67 SER CB C 64.6 0.6 1 717 . 67 SER N N 119.1 0.3 1 718 . 68 GLY H H 8.65 0.02 1 719 . 68 GLY HA2 H 4.13 0.02 2 720 . 68 GLY HA3 H 3.85 0.02 2 721 . 68 GLY C C 175.0 0.6 1 722 . 68 GLY CA C 46.0 0.6 1 723 . 68 GLY N N 112.2 0.3 1 724 . 69 SER H H 8.58 0.02 1 725 . 69 SER HA H 4.42 0.02 1 726 . 69 SER HB2 H 3.87 0.02 1 727 . 69 SER HB3 H 3.87 0.02 1 728 . 69 SER C C 174.8 0.6 1 729 . 69 SER CA C 59.1 0.6 1 730 . 69 SER CB C 63.4 0.6 1 731 . 69 SER N N 117.7 0.3 1 732 . 70 ASN H H 8.39 0.02 1 733 . 70 ASN HA H 4.74 0.02 1 734 . 70 ASN HB2 H 2.94 0.02 2 735 . 70 ASN HB3 H 2.77 0.02 2 736 . 70 ASN CA C 53.8 0.6 1 737 . 70 ASN CB C 38.9 0.6 1 738 . 70 ASN N N 118.4 0.3 1 739 . 71 GLY H H 7.88 0.02 1 740 . 71 GLY HA2 H 4.07 0.02 1 741 . 71 GLY HA3 H 4.07 0.02 1 742 . 71 GLY C C 173.7 0.6 1 743 . 71 GLY CA C 45.0 0.6 1 744 . 71 GLY N N 108.1 0.3 1 745 . 72 LYS H H 8.39 0.02 1 746 . 72 LYS HA H 4.84 0.02 1 747 . 72 LYS HB2 H 1.75 0.02 2 748 . 72 LYS HB3 H 1.59 0.02 2 749 . 72 LYS HG2 H 1.46 0.02 2 750 . 72 LYS HG3 H 1.38 0.02 2 751 . 72 LYS HD2 H 1.66 0.02 1 752 . 72 LYS HD3 H 1.66 0.02 1 753 . 72 LYS HE2 H 2.93 0.02 1 754 . 72 LYS HE3 H 2.93 0.02 1 755 . 72 LYS C C 173.7 0.6 1 756 . 72 LYS CA C 55.4 0.6 1 757 . 72 LYS CB C 35.0 0.6 1 758 . 72 LYS CG C 24.9 0.6 1 759 . 72 LYS CD C 28.9 0.6 1 760 . 72 LYS CE C 42.2 0.6 1 761 . 72 LYS N N 120.8 0.3 1 762 . 73 LYS H H 8.81 0.02 1 763 . 73 LYS HA H 4.64 0.02 1 764 . 73 LYS HB2 H 1.71 0.02 1 765 . 73 LYS HB3 H 1.71 0.02 1 766 . 73 LYS HG2 H 1.36 0.02 2 767 . 73 LYS HG3 H 1.25 0.02 2 768 . 73 LYS HD2 H 1.63 0.02 1 769 . 73 LYS HD3 H 1.63 0.02 1 770 . 73 LYS HE2 H 2.89 0.02 1 771 . 73 LYS HE3 H 2.89 0.02 1 772 . 73 LYS C C 175.3 0.6 1 773 . 73 LYS CA C 55.0 0.6 1 774 . 73 LYS CB C 35.4 0.6 1 775 . 73 LYS CG C 24.6 0.6 1 776 . 73 LYS N N 122.6 0.3 1 777 . 74 ILE H H 8.54 0.02 1 778 . 74 ILE HA H 4.83 0.02 1 779 . 74 ILE HB H 1.91 0.02 1 780 . 74 ILE HG12 H 1.50 0.02 1 781 . 74 ILE HG13 H 1.50 0.02 1 782 . 74 ILE HG2 H 1.00 0.02 1 783 . 74 ILE HD1 H 0.57 0.02 1 784 . 74 ILE C C 176.2 0.6 1 785 . 74 ILE CA C 58.4 0.6 1 786 . 74 ILE CB C 38.4 0.6 1 787 . 74 ILE CG1 C 27.1 0.6 1 788 . 74 ILE CG2 C 19.0 0.6 1 789 . 74 ILE CD1 C 10.3 0.6 1 790 . 74 ILE N N 126.8 0.3 1 791 . 75 THR H H 8.88 0.02 1 792 . 75 THR HA H 4.51 0.02 1 793 . 75 THR HB H 4.01 0.02 1 794 . 75 THR HG2 H 1.15 0.02 1 795 . 75 THR C C 172.4 0.6 1 796 . 75 THR CA C 61.2 0.6 1 797 . 75 THR CB C 71.5 0.6 1 798 . 75 THR CG2 C 22.0 0.6 1 799 . 75 THR N N 120.3 0.3 1 800 . 76 CYS H H 8.82 0.02 1 801 . 76 CYS HA H 5.53 0.02 1 802 . 76 CYS HB2 H 3.28 0.02 1 803 . 76 CYS HB3 H 2.69 0.02 1 804 . 76 CYS C C 174.7 0.6 1 805 . 76 CYS CA C 52.2 0.6 1 806 . 76 CYS CB C 40.6 0.6 1 807 . 76 CYS N N 121.5 0.3 1 808 . 77 GLU H H 8.64 0.02 1 809 . 77 GLU HA H 4.74 0.02 1 810 . 77 GLU HB2 H 1.94 0.02 1 811 . 77 GLU HB3 H 1.94 0.02 1 812 . 77 GLU HG2 H 1.83 0.02 1 813 . 77 GLU HG3 H 1.83 0.02 1 814 . 77 GLU C C 175.7 0.6 1 815 . 77 GLU CA C 54.7 0.6 1 816 . 77 GLU CB C 33.1 0.6 1 817 . 77 GLU CG C 36.1 0.6 1 818 . 77 GLU N N 123.0 0.3 1 819 . 78 CYS H H 9.71 0.02 1 820 . 78 CYS HA H 4.48 0.02 1 821 . 78 CYS HB2 H 2.63 0.02 1 822 . 78 CYS HB3 H 3.30 0.02 1 823 . 78 CYS C C 175.8 0.6 1 824 . 78 CYS CA C 57.4 0.6 1 825 . 78 CYS CB C 39.2 0.6 1 826 . 78 CYS N N 129.1 0.3 1 827 . 79 THR H H 8.20 0.02 1 828 . 79 THR HA H 4.25 0.02 1 829 . 79 THR HB H 4.25 0.02 1 830 . 79 THR HG2 H 1.25 0.02 1 831 . 79 THR C C 176.2 0.6 1 832 . 79 THR CA C 63.4 0.6 1 833 . 79 THR CB C 70.1 0.6 1 834 . 79 THR CG2 C 22.2 0.6 1 835 . 79 THR N N 114.7 0.3 1 836 . 80 LYS H H 8.56 0.02 1 837 . 80 LYS HA H 4.50 0.02 1 838 . 80 LYS HB2 H 1.79 0.02 1 839 . 80 LYS HB3 H 1.79 0.02 1 840 . 80 LYS HG2 H 1.47 0.02 2 841 . 80 LYS HG3 H 1.64 0.02 2 842 . 80 LYS HD2 H 1.70 0.02 1 843 . 80 LYS HD3 H 1.70 0.02 1 844 . 80 LYS HE2 H 2.94 0.02 1 845 . 80 LYS HE3 H 2.94 0.02 1 846 . 80 LYS CA C 55.4 0.6 1 847 . 80 LYS CB C 30.9 0.6 1 848 . 80 LYS CG C 25.6 0.6 1 849 . 80 LYS CD C 29.1 0.6 1 850 . 80 LYS CE C 42.1 0.6 1 851 . 80 LYS N N 124.8 0.3 1 852 . 81 PRO HA H 4.26 0.02 1 853 . 81 PRO HB2 H 2.27 0.02 1 854 . 81 PRO HB3 H 1.87 0.02 1 855 . 81 PRO HG2 H 2.10 0.02 2 856 . 81 PRO HG3 H 2.04 0.02 2 857 . 81 PRO HD2 H 3.90 0.02 2 858 . 81 PRO HD3 H 3.63 0.02 2 859 . 81 PRO C C 176.9 0.6 1 860 . 81 PRO CA C 64.2 0.6 1 861 . 81 PRO CB C 31.9 0.6 1 862 . 81 PRO CG C 27.8 0.6 1 863 . 81 PRO CD C 50.8 0.6 1 864 . 82 ASP H H 8.78 0.02 1 865 . 82 ASP HA H 4.25 0.02 1 866 . 82 ASP HB2 H 2.88 0.02 2 867 . 82 ASP HB3 H 2.77 0.02 2 868 . 82 ASP CA C 55.1 0.6 1 869 . 82 ASP CB C 40.0 0.6 1 870 . 82 ASP N N 117.9 0.3 1 871 . 83 SER H H 7.39 0.02 1 872 . 83 SER HA H 4.47 0.02 1 873 . 83 SER HB2 H 3.55 0.02 2 874 . 83 SER HB3 H 3.50 0.02 2 875 . 83 SER C C 175.4 0.6 1 876 . 83 SER CA C 57.4 0.6 1 877 . 83 SER CB C 65.9 0.6 1 878 . 83 SER N N 112.9 0.3 1 879 . 84 TYR H H 8.72 0.02 1 880 . 84 TYR HA H 5.01 0.02 1 881 . 84 TYR HB2 H 2.93 0.02 2 882 . 84 TYR HB3 H 2.75 0.02 2 883 . 84 TYR HD1 H 6.92 0.02 1 884 . 84 TYR HD2 H 6.92 0.02 1 885 . 84 TYR HE1 H 6.69 0.02 1 886 . 84 TYR HE2 H 6.69 0.02 1 887 . 84 TYR CA C 54.6 0.6 1 888 . 84 TYR CB C 39.7 0.6 1 889 . 84 TYR N N 122.2 0.3 1 890 . 85 PRO HA H 5.09 0.02 1 891 . 85 PRO HB2 H 2.25 0.02 2 892 . 85 PRO HB3 H 1.72 0.02 2 893 . 85 PRO HG2 H 2.22 0.02 1 894 . 85 PRO HG3 H 2.22 0.02 1 895 . 85 PRO HD2 H 3.85 0.02 1 896 . 85 PRO HD3 H 3.85 0.02 1 897 . 85 PRO C C 176.9 0.6 1 898 . 85 PRO CA C 62.9 0.6 1 899 . 85 PRO CB C 32.8 0.6 1 900 . 85 PRO CG C 27.3 0.6 1 901 . 85 PRO CD C 50.6 0.6 1 902 . 86 LEU H H 8.51 0.02 1 903 . 86 LEU HA H 4.77 0.02 1 904 . 86 LEU HB2 H 1.76 0.02 1 905 . 86 LEU HB3 H 1.76 0.02 1 906 . 86 LEU HG H 1.85 0.02 1 907 . 86 LEU HD1 H 1.00 0.02 1 908 . 86 LEU HD2 H 1.00 0.02 1 909 . 86 LEU C C 177.9 0.6 1 910 . 86 LEU CA C 54.5 0.6 1 911 . 86 LEU CB C 44.8 0.6 1 912 . 86 LEU CG C 29.0 0.6 1 913 . 86 LEU CD1 C 25.7 0.6 1 914 . 86 LEU CD2 C 25.7 0.6 1 915 . 86 LEU N N 120.2 0.3 1 916 . 87 PHE H H 9.29 0.02 1 917 . 87 PHE HA H 4.16 0.02 1 918 . 87 PHE HB2 H 3.26 0.02 2 919 . 87 PHE HB3 H 3.19 0.02 2 920 . 87 PHE HD1 H 7.31 0.02 1 921 . 87 PHE HD2 H 7.31 0.02 1 922 . 87 PHE HE1 H 7.70 0.02 1 923 . 87 PHE HE2 H 7.70 0.02 1 924 . 87 PHE HZ H 7.67 0.02 1 925 . 87 PHE C C 176.4 0.6 1 926 . 87 PHE CA C 59.3 0.6 1 927 . 87 PHE CB C 36.9 0.6 1 928 . 87 PHE N N 122.6 0.3 1 929 . 88 ASP H H 8.93 0.02 1 930 . 88 ASP HA H 4.33 0.02 1 931 . 88 ASP HB2 H 3.11 0.02 2 932 . 88 ASP HB3 H 3.02 0.02 2 933 . 88 ASP C C 175.2 0.6 1 934 . 88 ASP CA C 56.3 0.6 1 935 . 88 ASP CB C 39.9 0.6 1 936 . 88 ASP N N 111.3 0.3 1 937 . 89 GLY H H 7.87 0.02 1 938 . 89 GLY HA2 H 3.48 0.02 1 939 . 89 GLY HA3 H 4.08 0.02 1 940 . 89 GLY C C 174.7 0.6 1 941 . 89 GLY CA C 46.0 0.6 1 942 . 89 GLY N N 102.0 0.3 1 943 . 90 ILE H H 7.17 0.02 1 944 . 90 ILE HA H 4.39 0.02 1 945 . 90 ILE HB H 1.52 0.02 1 946 . 90 ILE HG12 H 0.65 0.02 1 947 . 90 ILE HG13 H 0.65 0.02 1 948 . 90 ILE HG2 H 1.05 0.02 1 949 . 90 ILE HD1 H 0.51 0.02 1 950 . 90 ILE C C 175.1 0.6 1 951 . 90 ILE CA C 64.2 0.6 1 952 . 90 ILE CB C 35.9 0.6 1 953 . 90 ILE CG1 C 25.5 0.6 1 954 . 90 ILE CG2 C 16.9 0.6 1 955 . 90 ILE CD1 C 14.9 0.6 1 956 . 90 ILE N N 113.3 0.3 1 957 . 91 PHE H H 7.43 0.02 1 958 . 91 PHE HA H 5.15 0.02 1 959 . 91 PHE HB2 H 2.40 0.02 1 960 . 91 PHE HB3 H 2.40 0.02 1 961 . 91 PHE HD1 H 7.00 0.02 1 962 . 91 PHE HD2 H 7.00 0.02 1 963 . 91 PHE HE1 H 6.95 0.02 1 964 . 91 PHE HE2 H 6.95 0.02 1 965 . 91 PHE HZ H 7.06 0.02 1 966 . 91 PHE C C 175.1 0.6 1 967 . 91 PHE CA C 56.5 0.6 1 968 . 91 PHE CB C 44.3 0.6 1 969 . 91 PHE N N 114.0 0.3 1 970 . 92 CYS H H 7.86 0.02 1 971 . 92 CYS HA H 5.18 0.02 1 972 . 92 CYS HB2 H 2.57 0.02 1 973 . 92 CYS HB3 H 3.08 0.02 1 974 . 92 CYS C C 174.1 0.6 1 975 . 92 CYS CA C 54.1 0.6 1 976 . 92 CYS CB C 44.7 0.6 1 977 . 92 CYS N N 119.0 0.3 1 978 . 93 SER H H 9.26 0.02 1 979 . 93 SER HA H 4.23 0.02 1 980 . 93 SER HB2 H 3.90 0.02 1 981 . 93 SER HB3 H 3.90 0.02 1 982 . 93 SER CA C 60.4 0.6 1 983 . 93 SER CB C 63.7 0.6 1 984 . 93 SER N N 118.3 0.3 1 985 . 94 SER H H 8.04 0.02 1 986 . 94 SER HA H 4.59 0.02 1 987 . 94 SER HB2 H 3.91 0.02 1 988 . 94 SER HB3 H 3.91 0.02 1 989 . 94 SER CA C 58.7 0.6 1 990 . 94 SER CB C 64.0 0.6 1 991 . 94 SER N N 114.2 0.3 1 992 . 95 SER HA H 4.71 0.02 1 993 . 95 SER HB2 H 4.02 0.02 2 994 . 95 SER HB3 H 3.94 0.02 2 995 . 95 SER CA C 58.4 0.6 1 996 . 95 SER CB C 64.5 0.6 1 997 . 96 ASN HA H 4.61 0.02 1 998 . 96 ASN HB2 H 2.75 0.02 2 999 . 96 ASN HB3 H 2.60 0.02 2 1000 . 96 ASN CA C 54.3 0.6 1 1001 . 96 ASN CB C 41.8 0.6 1 stop_ save_