data_4437 #Corrected using PDB structure: 1OB1F # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 34 Y HA 5.04 5.82 # 43 E HA 3.36 4.08 # 48 T HA 4.70 3.50 # 90 I HA 4.41 3.64 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 62 C CB 37.45 45.74 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 -0.08 -0.15 -0.46 -0.61 -0.12 # #bmr4437.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4437.str file): #HA CA CB CO N HN #N/A -0.12 -0.12 -0.46 -0.61 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.23 +/-0.20 +/-0.18 +/-0.49 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.778 0.925 0.990 0.642 0.798 0.484 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.168 1.103 0.900 0.779 2.277 0.414 # ####################### # 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 ; 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_ _BMRB_accession_number 4437 _BMRB_flat_file_name bmr4437.str _Entry_type new _Submission_date 1999-10-12 _Accession_date 1999-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of an EGF module pair from the Plasmodium falciparum merozoite surface protein 1 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99272559 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 _Page_first 113 _Page_last 122 _Year 1999 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 loop_ _Mol_system_component_name _Mol_label MSP-1 $MSP-1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1CEJ "A Chain A, Solution Structure Of An Egf Module Pair From The Plasmodium Falciparum Merozoite Surface Protein 1" . stop_ 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 "A Chain A, Solution Structure Of An EgfModule Pair From The Plasmodium Falciparum MerozoiteSurface Protein 1" 100.00 96 100 100 2e-56 PDB 1OB1 "C Chain C, Crystal Structure Of A FabComplex Whith Plasmodium Falciparum Msp1-19" 96.97 99 100 100 7e-55 DBJ BAA25258.1 "merozoite surface protein 1 [Plasmodiumfalciparum]" 82.76 116 100 100 2e-56 DBJ BAA02617.1 "major merozoite surface protein precursor[Plasmodium falciparum]" 17.81 539 100 100 2e-56 DBJ BAA02618.1 "major merozoite surface protein precursor[Plasmodium falciparum]" 17.81 539 100 100 2e-56 DBJ BAA02619.1 "major merozoite surface protein precursor[Plasmodium falciparum]" 17.81 539 100 100 2e-56 DBJ BAA02623.1 "major merozoite surface protein precursor[Plasmodium falciparum]" 17.81 539 100 100 2e-56 EMBL CAA84558.1 "merozoite surface antigen 1 gene, 3+-end[Plasmodium falciparum]" 14.75 651 100 100 2e-56 EMBL CAA27070.1 "precursor for the major merozoite surfaceantigens [Plasmodium falciparum]" 5.89 1630 100 100 2e-56 EMBL CAA26676.1 "unnamed protein product [Plasmodiumfalciparum]" 5.86 1639 100 100 2e-56 EMBL CAA33163.1 "gp195 surface antigen preprotein [Plasmodiumfalciparum]" 5.86 1639 100 100 2e-56 EMBL CAB36903.1 "major surface protein-1 [Cloning vectorpBSK*-MSP-1s/FCB]" 5.86 1639 100 100 2e-56 GenBank AAQ16555.1 "merozoite surface protein 1 [syntheticconstruct]" 26.16 367 100 100 2e-56 GenBank AAK07641.1 "merozoite surface protein 1 [Plasmodiumfalciparum]" 25.53 376 100 100 2e-56 GenBank AAA29709.1 "merozoite surface protein 1" 24.00 400 100 100 2e-56 GenBank AAC72884.1 "merozoite surface protein 1 precursor[Plasmodium falciparum]" 5.67 1694 99 100 4e-56 GenBank AAA29611.1 "major merozoite surface antigen" 5.56 1726 99 100 4e-56 PIR A45545 "major merozoite surface antigen - malariaparasite (Plasmodium falciparum) (fragments)" 24.00 400 100 100 2e-56 PIR S47282 "merozoite surface antigen 1 - malariaparasite (Plasmodium falciparum) (strain RO-71)(fragment)" 14.75 651 100 100 2e-56 PIR S05603 "major merozoite surface antigen precursor -malaria parasite (Plasmodium falciparum) (strain PaloAlto PLF-3/B11)" 5.86 1639 100 100 2e-56 PIR A45948 "major merozoite surface antigen precursor -malaria parasite (Plasmodium falciparum) (strainUganda-Palo Alto)" 5.56 1726 99 100 4e-56 PIR SAZQGM "major merozoite surface antigen precursor -malaria parasite (Plasmodium falciparum) (strainCAMP/Malaysia)" 5.56 1726 99 100 4e-56 SWISS-PROT P04932 "MSP1_PLAFK Merozoite surface protein 1 precursor(Merozoite surface antigens) (PMMSA) (P190)" 5.89 1630 100 100 2e-56 SWISS-PROT P04933 "MSP1_PLAFW Merozoite surface protein 1 precursor(Merozoite surface antigens) (PMMSA) (P195)" 5.86 1639 100 100 2e-56 SWISS-PROT P19598 "MSP1_PLAF3 Merozoite surface protein 1 precursor(Merozoite surface antigens) (PMMSA) (P190)" 5.71 1682 100 100 2e-56 SWISS-PROT P04934 "MSP1_PLAFC Merozoite surface protein 1 precursor(Merozoite surface antigens) (PMMSA) (P195)" 5.56 1726 99 100 4e-56 SWISS-PROT P50495 "MSP1_PLAFP Merozoite surface protein 1 precursor(Merozoite surface antigens) (PMMSA) (GP195)" 5.56 1726 99 100 4e-56 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name _Details single disulfide MSP-1 7 SG MSP-1 18 SG "disulfide bond conformation not determined" single disulfide MSP-1 12 SG MSP-1 28 SG "disulfide bond conformation not determined" single disulfide MSP-1 30 SG MSP-1 41 SG "left-handed twist" single disulfide MSP-1 49 SG MSP-1 62 SG "left-handed twist" single disulfide MSP-1 56 SG MSP-1 76 SG "left-handed twist" single disulfide MSP-1 78 SG MSP-1 92 SG "left-handed twist" 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 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 save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Plus _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 2D-NOESY 2D-ROESY 3D-[15N]NOESY-HSQC 3D-{15N]ROESY-HSQC 3D-[13C]HMQC-NOESY 4D-[13C]HMQC-NOESY-[13C]HSQC 4D-[13C]HMQC-NOESY-[15N]HSQC 2D-DQF-COSY 3D-HNHA 3D-HNHB 3D-HN(C0)HB 2D-[15N][13Cgamma]-SPINECHO-HSQC 2D-[13C'][13Cgamma]-SPINECHO-HSQC 3D-LRCH 2D-TOCSY 2D-[15N]HSQC 2D-[13C]HSQC 3D-[15N]-TOCSY-HSQC 3D-HCCH-TOCSY 3D-CBCA(CO)NH 3D-CBCANH 3D-HNCO EXPERIMENTAL DETAILS ARE AVAILABLE AS SUPPLEMENTARY MATERIAL TO THE ARTICLE CITED, AT JMB-Online, www.academicpress.com/jmb ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 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 loop_ _Atom_shift_assign_ID _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 55.38 0.6 1 6 1 ASN CB C 40.78 0.6 1 7 1 ASN N N 125.19 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 173.34 0.6 1 16 2 ILE CA C 62.08 0.6 1 17 2 ILE CB C 38.58 0.6 1 18 2 ILE CG1 C 27.38 0.6 1 19 2 ILE CG2 C 18.08 0.6 1 20 2 ILE CD1 C 13.58 0.6 1 21 2 ILE N N 120.49 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 60.78 0.6 1 27 3 SER CB C 63.18 0.6 1 28 3 SER N N 118.69 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 57.58 0.6 1 36 4 GLN CB C 27.78 0.6 1 37 4 GLN CG C 32.58 0.6 1 38 4 GLN N N 120.99 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 175.24 0.6 1 46 5 HIS CA C 54.68 0.6 1 47 5 HIS CB C 29.08 0.6 1 48 5 HIS N N 112.99 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 175.24 0.6 1 58 6 GLN CA C 54.98 0.6 1 59 6 GLN CB C 28.68 0.6 1 60 6 GLN CG C 33.68 0.6 1 61 6 GLN N N 121.89 0.3 9 62 6 GLN NE2 N 112.60 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 173.94 0.6 1 68 7 CYS CA C 56.48 0.6 1 69 7 CYS CB C 42.18 0.6 1 70 7 CYS N N 123.89 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 176.14 0.6 1 77 8 VAL CA C 62.38 0.6 1 78 8 VAL CB C 34.28 0.6 1 79 8 VAL CG1 C 21.38 0.6 2 80 8 VAL CG2 C 19.58 0.6 2 81 8 VAL N N 118.49 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 57.58 0.6 1 91 9 LYS N N 123.49 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 56.98 0.6 1 103 10 LYS CB C 34.18 0.6 1 104 10 LYS CG C 25.48 0.6 1 105 10 LYS CD C 29.48 0.6 1 106 10 LYS CE C 42.28 0.6 1 107 10 LYS N N 121.79 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 54.28 0.6 1 116 11 GLN CB C 28.58 0.6 1 117 11 GLN CG C 33.68 0.6 1 118 11 GLN NE2 N 112.90 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 52.28 0.6 1 123 12 CYS CB C 37.08 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 175.94 0.6 1 132 13 PRO CA C 62.48 0.6 1 133 13 PRO CB C 32.88 0.6 1 134 13 PRO CG C 27.38 0.6 1 135 13 PRO CD C 50.48 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 176.14 0.6 1 145 14 GLN CA C 57.28 0.6 1 146 14 GLN CB C 28.48 0.6 1 147 14 GLN CG C 33.68 0.6 1 148 14 GLN N N 119.89 0.3 1 149 14 GLN NE2 N 112.60 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 171.44 0.6 1 157 15 ASN CA C 54.48 0.6 1 158 15 ASN CB C 36.18 0.6 1 159 15 ASN N N 115.19 0.3 1 160 15 ASN ND2 N 115.40 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 173.04 0.6 1 166 16 SER CA C 57.38 0.6 1 167 16 SER CB C 67.78 0.6 1 168 16 SER N N 109.29 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 42.48 0.6 1 173 17 GLY N N 107.89 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 172.04 0.6 1 179 18 CYS CA C 55.68 0.6 1 180 18 CYS CB C 43.08 0.6 1 181 18 CYS N N 119.89 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 171.84 0.6 1 192 19 PHE CA C 56.88 0.6 1 193 19 PHE CB C 41.58 0.6 1 194 19 PHE N N 131.39 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 174.24 0.6 1 209 20 ARG CA C 54.18 0.6 1 210 20 ARG CB C 32.18 0.6 1 211 20 ARG CG C 27.88 0.6 1 212 20 ARG CD C 43.98 0.6 1 213 20 ARG N N 128.79 0.3 1 214 20 ARG NE N 85.00 0.3 1 215 20 ARG NH1 N 70.10 0.3 5 216 20 ARG NH2 N 70.10 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 177.14 0.6 1 224 21 HIS CA C 56.28 0.6 1 225 21 HIS CB C 32.08 0.6 1 226 21 HIS N N 125.29 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 177.24 0.6 1 235 22 LEU CA C 57.58 0.6 1 236 22 LEU CB C 40.68 0.6 1 237 22 LEU CG C 27.48 0.6 1 238 22 LEU CD1 C 22.48 0.6 2 239 22 LEU CD2 C 25.18 0.6 2 240 22 LEU N N 121.39 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 176.34 0.6 1 246 23 ASP CA C 53.48 0.6 1 247 23 ASP CB C 39.58 0.6 1 248 23 ASP N N 116.29 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 175.64 0.6 1 256 24 GLU CA C 59.28 0.6 1 257 24 GLU CB C 27.38 0.6 1 258 24 GLU CG C 36.88 0.6 1 259 24 GLU N N 109.69 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 175.14 0.6 1 274 25 ARG CA C 57.68 0.6 1 275 25 ARG CB C 30.88 0.6 1 276 25 ARG CG C 28.18 0.6 1 277 25 ARG CD C 43.38 0.6 1 278 25 ARG N N 121.29 0.3 1 279 25 ARG NE N 85.80 0.3 1 280 25 ARG NH1 N 70.30 0.3 5 281 25 ARG NH2 N 70.30 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 173.14 0.6 1 289 26 GLU CA C 55.48 0.6 1 290 26 GLU CB C 31.38 0.6 1 291 26 GLU CG C 37.78 0.6 1 292 26 GLU N N 123.69 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 174.04 0.6 1 300 27 GLU CA C 54.48 0.6 1 301 27 GLU CB C 34.68 0.6 1 302 27 GLU CG C 36.38 0.6 1 303 27 GLU N N 123.29 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 175.04 0.6 1 309 28 CYS CA C 52.88 0.6 1 310 28 CYS CB C 40.78 0.6 1 311 28 CYS N N 121.39 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 174.14 0.6 1 324 29 LYS CA C 56.28 0.6 1 325 29 LYS CB C 38.28 0.6 1 326 29 LYS CG C 25.68 0.6 1 327 29 LYS CD C 29.48 0.6 1 328 29 LYS CE C 42.28 0.6 1 329 29 LYS N N 123.39 0.3 1 330 29 LYS NZ N 33.00 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 172.84 0.6 1 336 30 CYS CA C 54.48 0.6 1 337 30 CYS CB C 35.78 0.6 1 338 30 CYS N N 121.09 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 175.74 0.6 1 347 31 LEU CA C 54.68 0.6 1 348 31 LEU CB C 42.38 0.6 1 349 31 LEU CG C 26.98 0.6 1 350 31 LEU CD1 C 25.88 0.6 1 351 31 LEU CD2 C 21.78 0.6 1 352 31 LEU N N 118.59 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 178.54 0.6 1 361 32 LEU CA C 56.28 0.6 1 362 32 LEU CB C 41.98 0.6 1 363 32 LEU CG C 26.78 0.6 1 364 32 LEU CD1 C 25.88 0.6 1 365 32 LEU CD2 C 23.28 0.6 1 366 32 LEU N N 117.79 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 173.34 0.6 1 374 33 ASN CA C 56.78 0.6 1 375 33 ASN CB C 37.18 0.6 1 376 33 ASN N N 110.19 0.3 1 377 33 ASN ND2 N 112.00 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 174.24 0.6 1 387 34 TYR CA C 57.48 0.6 1 388 34 TYR CB C 40.88 0.6 1 389 34 TYR N N 117.99 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 173.64 0.6 1 401 35 LYS CA C 54.08 0.6 1 402 35 LYS CB C 36.18 0.6 1 403 35 LYS CG C 23.98 0.6 1 404 35 LYS CD C 29.48 0.6 1 405 35 LYS CE C 41.48 0.6 1 406 35 LYS N N 119.09 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 175.84 0.6 1 416 36 GLN CA C 56.58 0.6 1 417 36 GLN CB C 28.48 0.6 1 418 36 GLN CG C 33.58 0.6 1 419 36 GLN N N 124.29 0.3 1 420 36 GLN NE2 N 110.90 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 175.74 0.6 1 428 37 GLU CA C 55.88 0.6 1 429 37 GLU CB C 31.78 0.6 1 430 37 GLU CG C 36.48 0.6 1 431 37 GLU N N 129.59 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 174.24 0.6 1 436 38 GLY CA C 47.28 0.6 1 437 38 GLY N N 117.79 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 174.74 0.6 1 443 39 ASP CA C 54.08 0.6 1 444 39 ASP CB C 40.88 0.6 1 445 39 ASP N N 126.49 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 174.94 0.6 1 457 40 LYS CA C 54.68 0.6 1 458 40 LYS CB C 36.18 0.6 1 459 40 LYS CG C 24.78 0.6 1 460 40 LYS CD C 28.88 0.6 1 461 40 LYS CE C 41.88 0.6 1 462 40 LYS N N 117.39 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 173.94 0.6 1 468 41 CYS CA C 54.88 0.6 1 469 41 CYS CB C 41.78 0.6 1 470 41 CYS N N 119.19 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 175.14 0.6 1 477 42 VAL CA C 59.08 0.6 1 478 42 VAL CB C 35.08 0.6 1 479 42 VAL CG1 C 21.48 0.6 1 480 42 VAL CG2 C 19.18 0.6 1 481 42 VAL N N 118.09 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 174.94 0.6 1 489 43 GLU CA C 58.88 0.6 1 490 43 GLU CB C 29.68 0.6 1 491 43 GLU CG C 36.68 0.6 1 492 43 GLU N N 122.79 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 48.38 0.6 1 500 44 ASN CB C 39.08 0.6 1 501 44 ASN N N 119.59 0.3 1 502 44 ASN ND2 N 112.10 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 175.74 0.6 1 511 45 PRO CA C 63.58 0.6 1 512 45 PRO CB C 32.48 0.6 1 513 45 PRO CG C 26.68 0.6 1 514 45 PRO CD C 50.78 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 51.48 0.6 1 522 46 ASN CB C 39.98 0.6 1 523 46 ASN N N 113.39 0.3 1 524 46 ASN ND2 N 112.60 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 175.04 0.6 1 533 47 PRO CA C 63.58 0.6 1 534 47 PRO CB C 32.28 0.6 1 535 47 PRO CG C 27.38 0.6 1 536 47 PRO CD C 49.68 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 174.04 0.6 1 542 48 THR CA C 58.98 0.6 1 543 48 THR CB C 69.78 0.6 1 544 48 THR CG2 C 19.18 0.6 1 545 48 THR N N 111.79 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 175.34 0.6 1 551 49 CYS CA C 55.38 0.6 1 552 49 CYS CB C 37.58 0.6 1 553 49 CYS N N 124.69 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 173.94 0.6 1 561 50 ASN CA C 54.68 0.6 1 562 50 ASN CB C 38.78 0.6 1 563 50 ASN N N 115.79 0.3 1 564 50 ASN ND2 N 113.60 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 175.64 0.6 1 572 51 GLU CA C 55.18 0.6 1 573 51 GLU CB C 31.38 0.6 1 574 51 GLU CG C 35.98 0.6 1 575 51 GLU N N 118.59 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 175.94 0.6 1 583 52 ASN CA C 54.08 0.6 1 584 52 ASN CB C 37.68 0.6 1 585 52 ASN N N 124.79 0.3 1 586 52 ASN ND2 N 112.80 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 175.74 0.6 1 594 53 ASN CA C 53.98 0.6 1 595 53 ASN CB C 39.08 0.6 1 596 53 ASN N N 118.69 0.3 1 597 53 ASN ND2 N 111.60 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 172.54 0.6 1 602 54 GLY CA C 46.18 0.6 1 603 54 GLY N N 105.69 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 174.64 0.6 1 608 55 GLY CA C 44.28 0.6 1 609 55 GLY N N 104.69 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 174.74 0.6 1 615 56 CYS CA C 52.98 0.6 1 616 56 CYS CB C 36.48 0.6 1 617 56 CYS N N 116.99 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 175.54 0.6 1 623 57 ASP CA C 55.88 0.6 1 624 57 ASP CB C 44.88 0.6 1 625 57 ASP N N 121.69 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 178.44 0.6 1 630 58 ALA CA C 55.48 0.6 1 631 58 ALA CB C 18.98 0.6 1 632 58 ALA N N 126.59 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 174.14 0.6 1 638 59 ASP CA C 53.78 0.6 1 639 59 ASP CB C 40.58 0.6 1 640 59 ASP N N 116.09 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 175.84 0.6 1 645 60 ALA CA C 50.38 0.6 1 646 60 ALA CB C 21.18 0.6 1 647 60 ALA N N 121.29 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 175.24 0.6 1 659 61 LYS CA C 54.98 0.6 1 660 61 LYS CB C 33.98 0.6 1 661 61 LYS CG C 24.48 0.6 1 662 61 LYS CD C 28.98 0.6 1 663 61 LYS CE C 41.98 0.6 1 664 61 LYS N N 121.89 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 174.04 0.6 1 670 62 CYS CA C 55.98 0.6 1 671 62 CYS CB C 37.48 0.6 1 672 62 CYS N N 130.89 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 171.74 0.6 1 678 63 THR CA C 62.68 0.6 1 679 63 THR CB C 71.38 0.6 1 680 63 THR CG2 C 21.88 0.6 1 681 63 THR N N 125.29 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 54.28 0.6 1 689 64 GLU CB C 31.88 0.6 1 690 64 GLU CG C 36.68 0.6 1 691 64 GLU N N 122.39 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 54.98 0.6 1 699 65 GLU CB C 32.78 0.6 1 700 65 GLU CG C 35.98 0.6 1 701 65 GLU N N 122.39 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 175.94 0.6 1 707 66 ASP CA C 54.68 0.6 1 708 66 ASP CB C 41.08 0.6 1 709 66 ASP N N 123.29 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 174.94 0.6 1 715 67 SER CA C 57.88 0.6 1 716 67 SER CB C 64.48 0.6 1 717 67 SER N N 118.49 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 174.54 0.6 1 722 68 GLY CA C 45.88 0.6 1 723 68 GLY N N 111.59 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 174.34 0.6 1 729 69 SER CA C 58.98 0.6 1 730 69 SER CB C 63.28 0.6 1 731 69 SER N N 117.09 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 53.68 0.6 1 737 70 ASN CB C 38.78 0.6 1 738 70 ASN N N 117.79 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 173.24 0.6 1 743 71 GLY CA C 44.88 0.6 1 744 71 GLY N N 107.49 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 173.24 0.6 1 756 72 LYS CA C 55.28 0.6 1 757 72 LYS CB C 34.88 0.6 1 758 72 LYS CG C 24.78 0.6 1 759 72 LYS CD C 28.78 0.6 1 760 72 LYS CE C 42.08 0.6 1 761 72 LYS N N 120.19 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 174.84 0.6 1 773 73 LYS CA C 54.88 0.6 1 774 73 LYS CB C 35.28 0.6 1 775 73 LYS CG C 24.48 0.6 1 776 73 LYS N N 121.99 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 175.74 0.6 1 785 74 ILE CA C 58.28 0.6 1 786 74 ILE CB C 38.28 0.6 1 787 74 ILE CG1 C 26.98 0.6 1 788 74 ILE CG2 C 18.88 0.6 1 789 74 ILE CD1 C 10.18 0.6 1 790 74 ILE N N 126.19 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 171.94 0.6 1 796 75 THR CA C 61.08 0.6 1 797 75 THR CB C 71.38 0.6 1 798 75 THR CG2 C 21.88 0.6 1 799 75 THR N N 119.69 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 174.24 0.6 1 805 76 CYS CA C 52.08 0.6 1 806 76 CYS CB C 40.48 0.6 1 807 76 CYS N N 120.89 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 175.24 0.6 1 815 77 GLU CA C 54.58 0.6 1 816 77 GLU CB C 32.98 0.6 1 817 77 GLU CG C 35.98 0.6 1 818 77 GLU N N 122.39 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 175.34 0.6 1 824 78 CYS CA C 57.28 0.6 1 825 78 CYS CB C 39.08 0.6 1 826 78 CYS N N 128.49 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 175.74 0.6 1 832 79 THR CA C 63.28 0.6 1 833 79 THR CB C 69.98 0.6 1 834 79 THR CG2 C 22.08 0.6 1 835 79 THR N N 114.09 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 55.28 0.6 1 847 80 LYS CB C 30.78 0.6 1 848 80 LYS CG C 25.48 0.6 1 849 80 LYS CD C 28.98 0.6 1 850 80 LYS CE C 41.98 0.6 1 851 80 LYS N N 124.19 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 176.44 0.6 1 860 81 PRO CA C 64.08 0.6 1 861 81 PRO CB C 31.78 0.6 1 862 81 PRO CG C 27.68 0.6 1 863 81 PRO CD C 50.68 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 54.98 0.6 1 869 82 ASP CB C 39.88 0.6 1 870 82 ASP N N 117.29 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 174.94 0.6 1 876 83 SER CA C 57.28 0.6 1 877 83 SER CB C 65.78 0.6 1 878 83 SER N N 112.29 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 54.48 0.6 1 888 84 TYR CB C 39.58 0.6 1 889 84 TYR N N 121.59 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 176.44 0.6 1 898 85 PRO CA C 62.78 0.6 1 899 85 PRO CB C 32.68 0.6 1 900 85 PRO CG C 27.18 0.6 1 901 85 PRO CD C 50.48 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 177.44 0.6 1 910 86 LEU CA C 54.38 0.6 1 911 86 LEU CB C 44.68 0.6 1 912 86 LEU CG C 28.88 0.6 1 913 86 LEU CD1 C 25.58 0.6 1 914 86 LEU CD2 C 25.58 0.6 1 915 86 LEU N N 119.59 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 175.94 0.6 1 926 87 PHE CA C 59.18 0.6 1 927 87 PHE CB C 36.78 0.6 1 928 87 PHE N N 121.99 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 174.74 0.6 1 934 88 ASP CA C 56.18 0.6 1 935 88 ASP CB C 39.78 0.6 1 936 88 ASP N N 110.69 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 174.24 0.6 1 941 89 GLY CA C 45.88 0.6 1 942 89 GLY N N 101.39 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 174.64 0.6 1 951 90 ILE CA C 64.08 0.6 1 952 90 ILE CB C 35.78 0.6 1 953 90 ILE CG1 C 25.38 0.6 1 954 90 ILE CG2 C 16.78 0.6 1 955 90 ILE CD1 C 14.78 0.6 1 956 90 ILE N N 112.69 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 174.64 0.6 1 967 91 PHE CA C 56.38 0.6 1 968 91 PHE CB C 44.18 0.6 1 969 91 PHE N N 113.39 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 173.64 0.6 1 975 92 CYS CA C 53.98 0.6 1 976 92 CYS CB C 44.58 0.6 1 977 92 CYS N N 118.39 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 60.28 0.6 1 983 93 SER CB C 63.58 0.6 1 984 93 SER N N 117.69 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 58.58 0.6 1 990 94 SER CB C 63.88 0.6 1 991 94 SER N N 113.59 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 58.28 0.6 1 996 95 SER CB C 64.38 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 54.18 0.6 1 1001 96 ASN CB C 41.68 0.6 1 stop_ save_