data_6984 #Corrected using PDB structure: 1U7EB # #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 # 40 A HA 3.38 4.33 # 47 Q HA 3.26 4.28 # 70 W HA 3.33 4.08 # 86 I HA 3.61 4.40 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.07 -0.14 -0.06 0.06 0.19 -0.05 # #bmr6984.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6984.str file): #HA CA CB CO N HN #N/A -0.10 -0.10 +0.06 +0.19 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.11 +/-0.16 +/-0.14 +/-0.29 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.828 0.977 0.996 0.851 0.883 0.710 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.161 0.639 0.843 0.730 1.609 0.358 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of the cAMP-Binding Domain A of the PKA Regulatory Subunit ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esposito Veronica . . 2 Sjoberg Tim . . 3 Das Rahul . . 4 Brown Simon . . 5 Taylor Susan . . 6 Melacini Giuseppe . . stop_ _BMRB_accession_number 6984 _BMRB_flat_file_name bmr6984.str _Entry_type new _Submission_date 2006-02-14 _Accession_date 2006-02-14 _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" 654 "13C chemical shifts" 476 "15N chemical shifts" 130 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR assignment of the cAMP-binding domain A of the PKA regulatory subunit ; _Citation_status published _Citation_type journal _PubMed_ID 17016670 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esposito Veronica . . 2 Sjoberg Tim . . 3 Das Rahul . . 4 Brown Simon . . 5 Taylor Susan S. . 6 Melacini Giuseppe . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 36 _Journal_issue "Suppl. 5" _Page_first 64 _Page_last 64 _Year 2006 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "R1a CBD-A" _Abbreviation_common "R1a CBD-A" loop_ _Mol_system_component_name _Mol_label "cAMP Binding Domain A" $R1a_119-244 cAMP $CMP stop_ _System_molecular_weight 14156 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Biological_function "cAMP Binding" "PKA Regulation" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 1RGS ? "Structure of longer fragment" ? stop_ _Details ; cAMP-Binding Domain A of the PKA Regulatory Subunit Isoform Ia: RIa (119-244). ; save_ ######################## # Monomeric polymers # ######################## save_R1a_119-244 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "PKA regulatory subunit" _Name_variant "R1a 119-244" _Abbreviation_common "R1a 119-244" _Molecular_mass 14156 _Mol_thiol_state "not present" loop_ _Biological_function "Regulatory subunit" stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; DYKTMAALAKAIEKNVLFSH LDDNERSDIFDAMFPVSFIA GETVIQQGDEGDNFYVIDQG EMDVYVNNEWATSVGEGGSF GELALIYGTPRAATVKAKTN VKLWGIDRDSYRRILMGSTL RKRKMY ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 TYR 3 LYS 4 THR 5 MET 6 ALA 7 ALA 8 LEU 9 ALA 10 LYS 11 ALA 12 ILE 13 GLU 14 LYS 15 ASN 16 VAL 17 LEU 18 PHE 19 SER 20 HIS 21 LEU 22 ASP 23 ASP 24 ASN 25 GLU 26 ARG 27 SER 28 ASP 29 ILE 30 PHE 31 ASP 32 ALA 33 MET 34 PHE 35 PRO 36 VAL 37 SER 38 PHE 39 ILE 40 ALA 41 GLY 42 GLU 43 THR 44 VAL 45 ILE 46 GLN 47 GLN 48 GLY 49 ASP 50 GLU 51 GLY 52 ASP 53 ASN 54 PHE 55 TYR 56 VAL 57 ILE 58 ASP 59 GLN 60 GLY 61 GLU 62 MET 63 ASP 64 VAL 65 TYR 66 VAL 67 ASN 68 ASN 69 GLU 70 TRP 71 ALA 72 THR 73 SER 74 VAL 75 GLY 76 GLU 77 GLY 78 GLY 79 SER 80 PHE 81 GLY 82 GLU 83 LEU 84 ALA 85 LEU 86 ILE 87 TYR 88 GLY 89 THR 90 PRO 91 ARG 92 ALA 93 ALA 94 THR 95 VAL 96 LYS 97 ALA 98 LYS 99 THR 100 ASN 101 VAL 102 LYS 103 LEU 104 TRP 105 GLY 106 ILE 107 ASP 108 ARG 109 ASP 110 SER 111 TYR 112 ARG 113 ARG 114 ILE 115 LEU 116 MET 117 GLY 118 SER 119 THR 120 LEU 121 ARG 122 LYS 123 ARG 124 LYS 125 MET 126 TYR stop_ _Sequence_homology_query_date 2007-03-02 _Sequence_homology_query_revised_last_date 2007-02-01 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 1U7E "B Chain B, The Crystal Structure Of A ProteinKinase A Complex" 81.82 154 100 100 3e-67 PDB 1NE4 "A Chain A, Crystal Structure Of Rp-CampBinding R1a Subunit Of Camp- Dependent Protein Kinase" 44.52 283 100 100 3e-67 PDB 1NE6 "A Chain A, Crystal Structure Of Sp-CampBinding R1a Subunit Of Camp- Dependent Protein Kinase" 44.52 283 100 100 3e-67 PDB 1RGS "Chain , Regulatory Subunit Of Camp DependentProtein Kinase" 43.75 288 100 100 3e-67 PDB 1RL3 "A Chain A, Crystal Structure Of Camp-Free R1aSubunit Of Pka" 43.75 288 100 100 3e-67 DBJ BAB23766.1 "unnamed protein product [Mus musculus]" 33.07 381 100 100 3e-67 DBJ BAC25664.1 "unnamed protein product [Mus musculus]" 33.07 381 100 100 3e-67 DBJ BAC34516.1 "unnamed protein product [Mus musculus]" 33.07 381 100 100 3e-67 DBJ BAC38895.1 "unnamed protein product [Mus musculus]" 31.27 403 100 100 3e-67 DBJ BAE34559.1 "unnamed protein product [Mus musculus]" 24.71 510 100 100 3e-67 EMBL CAA29375.1 "unnamed protein product [Sus scrofa]" 33.16 380 99 99 2e-66 EMBL CAM26969.1 "protein kinase, cAMP dependentregulatory, type I, alpha [Mus musculus]" 33.07 381 100 100 3e-67 EMBL CAH18166.1 "hypothetical protein [Homo sapiens]" 33.07 381 98 98 10e-66 EMBL CAH89796.1 "hypothetical protein [Pongo pygmaeus]" 33.07 381 98 98 10e-66 EMBL CAH93424.1 "hypothetical protein [Pongo pygmaeus]" 33.07 381 98 98 10e-66 GenBank AAI18243.1 "Similar to cAMP-dependent proteinkinase type I-alpha regulatory subunit (Tissue-specificextinguisher-1) (TSE1) [Bos taurus]" 33.16 380 100 100 3e-67 GenBank AAB54276.1 "R-I subunit" 33.07 381 100 100 3e-67 GenBank AAH03461.1 "Protein kinase, cAMP dependentregulatory, type I, alpha [Mus musculus]" 33.07 381 100 100 3e-67 GenBank AAH05697.1 "Prkar1a protein [Mus musculus]" 33.07 381 100 100 3e-67 GenBank AAB50921.1 "cAMP-dependent protein kinase type I-alphasubunit [Homo sapiens]" 33.07 381 98 98 10e-66 REF XP_862606.1 "PREDICTED: similar to protein kinase,cAMP dependent regulatory, type I, alpha isoform 2[Canis familiaris]" 33.78 373 100 100 3e-67 REF XP_862625.1 "PREDICTED: similar to cAMP-dependentprotein kinase type I-alpha regulatory subunit isoform 3[Canis familiaris]" 33.42 377 100 100 3e-67 REF NP_001069826.1 "similar to cAMP-dependent proteinkinase type I-alpha regulatory subunit (Tissue-specificextinguisher-1) (TSE1) [Bos taurus]" 33.16 380 100 100 3e-67 REF XP_537577.2 "PREDICTED: similar to cAMP-dependentprotein kinase type I-alpha regulatory subunit(Tissue-specific extinguisher-1) (TSE1) isoform 1 [Canisfamiliaris]" 33.07 381 100 100 3e-67 REF XP_862649.1 "PREDICTED: similar to cAMP-dependentprotein kinase type I-alpha regulatory subunit(Tissue-specific extinguisher-1) (TSE1) isoform 4 [Canisfamiliaris]" 33.07 381 100 100 3e-67 SWISS-PROT P00514 "KAP0_BOVIN cAMP-dependent protein kinase typeI-alpha regulatory subunit" 33.25 379 100 100 3e-67 SWISS-PROT P07802 "KAP0_PIG cAMP-dependent protein kinase typeI-alpha regulatory subunit" 33.16 380 99 99 2e-66 SWISS-PROT P09456 "KAP0_RAT cAMP-dependent protein kinase typeI-alpha regulatory subunit" 33.07 381 100 100 3e-67 SWISS-PROT Q9DBC7 "KAP0_MOUSE cAMP-dependent protein kinase typeI-alpha regulatory subunit" 33.07 381 100 100 3e-67 SWISS-PROT P10644 "KAP0_HUMAN cAMP-dependent protein kinase typeI-alpha regulatory subunit (Tissue-specific extinguisher1) (TSE1)" 33.07 381 98 98 10e-66 stop_ save_ ############# # Ligands # ############# save_CMP _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE' _Abbreviation_common CMP _Name_IUPAC . _BMRB_code CMP _PDB_code CMP _Mol_empirical_formula 'C10 H12 N5 O6 P1' _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Synonym 'CYCLIC AMP; CAMP' stop_ loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P ? 0 ? ? O1P O1P O ? 0 ? ? O2P O2P O ? 0 ? ? O5* O5* O ? 0 ? ? C5* C5* C ? 0 ? ? C4* C4* C ? 0 ? ? O4* O4* O ? 0 ? ? C3* C3* C ? 0 ? ? O3* O3* O ? 0 ? ? C2* C2* C ? 0 ? ? O2* O2* O ? 0 ? ? C1* C1* C ? 0 ? ? N9 N9 N ? 0 ? ? C8 C8 C ? 0 ? ? N7 N7 N ? 0 ? ? C5 C5 C ? 0 ? ? C6 C6 C ? 0 ? ? N6 N6 N ? 0 ? ? N1 N1 N ? 0 ? ? C2 C2 C ? 0 ? ? N3 N3 N ? 0 ? ? C4 C4 C ? 0 ? ? 2HOP 2HOP H ? 0 ? ? 1H5* 1H5* H ? 0 ? ? 2H5* 2H5* H ? 0 ? ? H4* H4* H ? 0 ? ? H3* H3* H ? 0 ? ? H2* H2* H ? 0 ? ? *HO2 *HO2 H ? 0 ? ? H1* H1* H ? 0 ? ? 1HN6 1HN6 H ? 0 ? ? 2HN6 2HN6 H ? 0 ? ? H8 H8 H ? 0 ? ? H2 H2 H ? 0 ? ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB P O1P P O1P SING P O2P P O2P SING P O5* P O5* SING P O3* P O3* SING O2P 2HOP O2P 2HOP SING O5* C5* O5* C5* SING C5* C4* C5* C4* SING C5* 1H5* C5* 1H5* SING C5* 2H5* C5* 2H5* SING C4* O4* C4* O4* SING C4* C3* C4* C3* SING C4* H4* C4* H4* SING O4* C1* O4* C1* SING C3* O3* C3* O3* SING C3* C2* C3* C2* SING C3* H3* C3* H3* SING C2* O2* C2* O2* SING C2* C1* C2* C1* SING C2* H2* C2* H2* SING O2* *HO2 O2* *HO2 SING C1* N9 C1* N9 SING C1* H1* C1* H1* SING N9 C8 N9 C8 SING N9 C4 N9 C4 DOUB C8 N7 C8 N7 SING C8 H8 C8 H8 SING N7 C5 N7 C5 SING C5 C6 C5 C6 DOUB C5 C4 C5 C4 SING C6 N6 C6 N6 DOUB C6 N1 C6 N1 SING N6 1HN6 N6 1HN6 SING N6 2HN6 N6 2HN6 SING N1 C2 N1 C2 DOUB C2 N3 C2 N3 SING C2 H2 C2 H2 SING N3 C4 N3 C4 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $R1a_119-244 Bovine 9913 Eukaryota Metazoa Bos Taurus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $R1a_119-244 "recombinant technology" "Escherichia coli" ? ? ? ? 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 _Isotopic_labeling $R1a_119-244 0.5 mM "[U-13C; U-15N]" $CMP 1 mM ? KH2PO4 20 mM ? NaCl 100 mM ? "1:1 mixture of Arg:Glu" 50 mM ? D2O 5 % ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCA HN(CO)CA HNCACB CBCA(CO)NH HBHANH HBHA(CO)NH HNCO 15N TOCSY-HSQC 15N NOESY-HSQC 15N HSQC-NOESY-15N HSQC 13C HSQC-NOESY-15N HSQC HCcH-COSY HCcH-TOCSY hCCG-TOCSY ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 20mM KH2PO4 pH 6.5, 100mM NaCl and 50mM 1:1 mixture of Arg:Glu and 1mM cAMP; 5% D2O ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 309 1.0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "cAMP Binding Domain A" 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 ASP HA H 4.80 0.04 1 2 1 ASP HB2 H 3.00 0.02 2 3 1 ASP HB3 H 2.86 0.03 2 4 1 ASP C C 176.06 0.15 1 5 1 ASP CA C 53.30 0.15 1 6 1 ASP CB C 41.70 0.15 1 7 2 TYR H H 8.57 0.02 1 8 2 TYR HA H 4.21 0.04 1 9 2 TYR HB2 H 3.15 0.02 2 10 2 TYR HB3 H 3.04 0.02 2 11 2 TYR HD1 H 7.05 0.02 1 12 2 TYR HD2 H 7.05 0.02 1 13 2 TYR C C 177.36 0.15 1 14 2 TYR CA C 61.00 0.15 1 15 2 TYR CB C 37.90 0.15 1 16 2 TYR N N 121.49 0.15 1 17 3 LYS H H 8.24 0.02 1 18 3 LYS HA H 3.96 0.05 1 19 3 LYS HB2 H 1.84 0.02 2 20 3 LYS HB3 H 1.94 0.02 2 21 3 LYS HG2 H 1.56 0.02 2 22 3 LYS HG3 H 1.49 0.02 2 23 3 LYS HD2 H 1.76 0.02 2 24 3 LYS HD3 H 1.64 0.02 2 25 3 LYS HE2 H 3.25 0.02 2 26 3 LYS HE3 H 3.08 0.02 2 27 3 LYS C C 179.36 0.15 1 28 3 LYS CA C 59.00 0.25 1 29 3 LYS CB C 32.10 0.21 1 30 3 LYS CG C 24.70 0.15 1 31 3 LYS CD C 28.80 0.15 1 32 3 LYS CE C 41.70 0.15 1 33 3 LYS N N 119.99 0.15 1 34 4 THR H H 7.95 0.02 1 35 4 THR HA H 4.06 0.03 1 36 4 THR HB H 4.13 0.03 1 37 4 THR HG2 H 1.31 0.02 1 38 4 THR C C 175.76 0.15 1 39 4 THR CA C 65.70 0.15 1 40 4 THR CB C 68.30 0.15 1 41 4 THR CG2 C 21.80 0.15 1 42 4 THR N N 117.89 0.15 1 43 5 MET H H 8.00 0.02 1 44 5 MET HA H 3.77 0.02 1 45 5 MET HB2 H 2.31 0.02 2 46 5 MET HB3 H 1.88 0.02 2 47 5 MET C C 177.56 0.15 1 48 5 MET CA C 58.80 0.15 1 49 5 MET CB C 32.50 0.15 1 50 5 MET N N 120.89 0.15 1 51 6 ALA H H 8.06 0.02 1 52 6 ALA HA H 3.99 0.04 1 53 6 ALA HB H 1.34 0.04 1 54 6 ALA C C 180.26 0.15 1 55 6 ALA CA C 54.70 0.15 1 56 6 ALA CB C 17.90 0.15 1 57 6 ALA N N 120.59 0.15 1 58 7 ALA H H 7.59 0.02 1 59 7 ALA HA H 4.21 0.04 1 60 7 ALA HB H 1.66 0.03 1 61 7 ALA C C 180.66 0.15 1 62 7 ALA CA C 54.60 0.15 1 63 7 ALA CB C 18.30 0.15 1 64 7 ALA N N 120.89 0.15 1 65 8 LEU H H 8.11 0.02 1 66 8 LEU HA H 3.73 0.02 1 67 8 LEU HB2 H 1.27 0.02 2 68 8 LEU HB3 H 1.16 0.02 2 69 8 LEU HG H 1.32 0.03 1 70 8 LEU HD1 H 0.33 0.02 2 71 8 LEU HD2 H 0.23 0.02 2 72 8 LEU C C 178.26 0.15 1 73 8 LEU CA C 57.20 0.15 1 74 8 LEU CB C 41.30 0.16 1 75 8 LEU CG C 26.50 0.15 1 76 8 LEU CD1 C 23.70 0.15 1 77 8 LEU N N 121.19 0.15 1 78 9 ALA H H 8.25 0.02 1 79 9 ALA HA H 3.99 0.04 1 80 9 ALA HB H 1.42 0.02 1 81 9 ALA C C 180.26 0.15 1 82 9 ALA CA C 55.20 0.15 1 83 9 ALA CB C 17.90 0.15 1 84 9 ALA N N 120.09 0.15 1 85 10 LYS H H 7.54 0.02 1 86 10 LYS HA H 4.13 0.02 1 87 10 LYS HB2 H 1.94 0.02 1 88 10 LYS HB3 H 1.94 0.02 1 89 10 LYS HG2 H 1.42 0.02 1 90 10 LYS HG3 H 1.42 0.02 1 91 10 LYS HD2 H 1.79 0.02 1 92 10 LYS HD3 H 1.79 0.02 1 93 10 LYS HE2 H 3.35 0.02 1 94 10 LYS HE3 H 3.35 0.02 1 95 10 LYS C C 178.46 0.15 1 96 10 LYS CA C 58.50 0.15 1 97 10 LYS CB C 32.00 0.15 1 98 10 LYS CG C 24.60 0.15 1 99 10 LYS CD C 28.80 0.15 1 100 10 LYS CE C 41.60 0.15 1 101 10 LYS N N 116.49 0.15 1 102 11 ALA H H 7.74 0.02 1 103 11 ALA HA H 4.30 0.05 1 104 11 ALA HB H 1.53 0.02 1 105 11 ALA C C 180.66 0.15 1 106 11 ALA CA C 54.80 0.15 1 107 11 ALA CB C 18.70 0.15 1 108 11 ALA N N 121.29 0.15 1 109 12 ILE H H 7.93 0.02 1 110 12 ILE HA H 3.97 0.03 1 111 12 ILE HB H 1.87 0.02 1 112 12 ILE HG12 H 1.33 0.02 2 113 12 ILE HG13 H 1.00 0.02 2 114 12 ILE HG2 H 0.59 0.02 1 115 12 ILE HD1 H 0.52 0.02 1 116 12 ILE C C 177.46 0.15 1 117 12 ILE CA C 62.90 0.15 1 118 12 ILE CB C 37.60 0.15 1 119 12 ILE CG1 C 27.60 0.15 1 120 12 ILE CG2 C 17.30 0.15 1 121 12 ILE CD1 C 13.10 0.15 1 122 12 ILE N N 114.19 0.15 1 123 13 GLU H H 7.67 0.02 1 124 13 GLU HA H 3.99 0.02 1 125 13 GLU HB2 H 2.18 0.02 2 126 13 GLU HB3 H 2.19 0.02 2 127 13 GLU HG2 H 2.70 0.02 2 128 13 GLU HG3 H 2.43 0.02 2 129 13 GLU C C 177.66 0.15 1 130 13 GLU CA C 58.70 0.21 1 131 13 GLU CB C 29.70 0.23 1 132 13 GLU CG C 36.20 0.15 1 133 13 GLU N N 119.19 0.15 1 134 14 LYS H H 7.71 0.02 1 135 14 LYS HA H 4.41 0.02 1 136 14 LYS HB2 H 2.10 0.02 2 137 14 LYS HB3 H 1.91 0.02 2 138 14 LYS HG2 H 1.53 0.02 2 139 14 LYS HG3 H 1.40 0.02 2 140 14 LYS HD2 H 1.68 0.02 1 141 14 LYS HD3 H 1.68 0.02 1 142 14 LYS HE2 H 3.03 0.02 2 143 14 LYS HE3 H 2.98 0.02 2 144 14 LYS C C 176.46 0.15 1 145 14 LYS CA C 56.00 0.15 1 146 14 LYS CB C 32.80 0.15 1 147 14 LYS CG C 24.90 0.15 1 148 14 LYS CD C 28.90 0.15 1 149 14 LYS CE C 41.80 0.15 1 150 14 LYS N N 114.49 0.15 1 151 15 ASN H H 7.75 0.02 1 152 15 ASN HA H 4.85 0.03 1 153 15 ASN HB2 H 3.09 0.02 2 154 15 ASN HB3 H 2.97 0.04 2 155 15 ASN C C 177.16 0.15 1 156 15 ASN CA C 53.80 0.15 1 157 15 ASN CB C 40.30 0.20 1 158 15 ASN N N 119.89 0.15 1 159 16 VAL H H 8.69 0.02 1 160 16 VAL HA H 4.08 0.02 1 161 16 VAL HB H 2.29 0.03 1 162 16 VAL HG1 H 1.08 0.03 1 163 16 VAL HG2 H 1.08 0.03 1 164 16 VAL CA C 64.50 0.15 1 165 16 VAL CB C 31.60 0.15 1 166 16 VAL CG1 C 20.40 0.15 1 167 16 VAL CG2 C 20.40 0.15 1 168 16 VAL N N 125.89 0.15 1 169 17 LEU H H 8.42 0.02 1 170 17 LEU HA H 3.98 0.02 1 171 17 LEU HB2 H 1.04 0.02 2 172 17 LEU HB3 H 0.81 0.02 2 173 17 LEU HG H 1.28 0.02 1 174 17 LEU HD1 H 0.53 0.02 2 175 17 LEU HD2 H 0.50 0.02 2 176 17 LEU C C 177.86 0.15 1 177 17 LEU CA C 56.80 0.15 1 178 17 LEU CB C 41.60 0.15 1 179 17 LEU CG C 27.10 0.15 1 180 17 LEU CD1 C 24.90 0.18 1 181 17 LEU CD2 C 23.50 0.15 1 182 17 LEU N N 121.59 0.15 1 183 18 PHE H H 7.63 0.02 1 184 18 PHE HA H 4.64 0.02 1 185 18 PHE HB2 H 3.25 0.02 2 186 18 PHE HB3 H 3.10 0.02 2 187 18 PHE HD1 H 7.16 0.02 1 188 18 PHE HD2 H 7.16 0.02 1 189 18 PHE C C 177.36 0.15 1 190 18 PHE CA C 56.60 0.15 1 191 18 PHE CB C 39.80 0.15 1 192 18 PHE N N 113.39 0.15 1 193 19 SER H H 7.83 0.02 1 194 19 SER HA H 4.20 0.02 1 195 19 SER CA C 61.20 0.15 1 196 19 SER CB C 63.60 0.15 1 197 19 SER N N 115.19 0.15 1 198 20 HIS HA H 4.73 0.05 1 199 20 HIS HB2 H 3.26 0.02 2 200 20 HIS HB3 H 3.12 0.02 2 201 20 HIS C C 175.06 0.15 1 202 20 HIS CA C 55.80 0.15 1 203 20 HIS CB C 29.40 0.15 1 204 21 LEU H H 7.22 0.02 1 205 21 LEU HA H 4.50 0.02 1 206 21 LEU HB2 H 1.76 0.02 2 207 21 LEU HB3 H 1.57 0.02 2 208 21 LEU HG H 0.84 0.02 1 209 21 LEU HD1 H 0.70 0.02 2 210 21 LEU HD2 H 0.66 0.02 2 211 21 LEU C C 177.46 0.15 1 212 21 LEU CA C 54.10 0.15 1 213 21 LEU CB C 42.30 0.15 1 214 21 LEU CG C 26.50 0.15 1 215 21 LEU CD1 C 22.30 0.15 1 216 21 LEU CD2 C 22.30 0.15 1 217 21 LEU N N 120.79 0.15 1 218 22 ASP H H 9.26 0.02 1 219 22 ASP HA H 4.74 0.02 1 220 22 ASP HB2 H 3.14 0.02 2 221 22 ASP HB3 H 2.77 0.02 2 222 22 ASP C C 176.76 0.15 1 223 22 ASP CA C 52.50 0.15 1 224 22 ASP CB C 41.10 0.15 1 225 22 ASP N N 123.79 0.15 1 226 23 ASP H H 8.40 0.02 1 227 23 ASP HA H 4.31 0.04 1 228 23 ASP HB2 H 2.71 0.02 2 229 23 ASP HB3 H 2.62 0.02 2 230 23 ASP C C 178.86 0.15 1 231 23 ASP CA C 58.00 0.15 1 232 23 ASP CB C 40.80 0.15 1 233 23 ASP N N 117.29 0.15 1 234 24 ASN H H 8.30 0.02 1 235 24 ASN HA H 4.47 0.02 1 236 24 ASN HB2 H 3.01 0.02 2 237 24 ASN HB3 H 2.92 0.02 2 238 24 ASN HD21 H 7.78 0.02 2 239 24 ASN HD22 H 6.96 0.02 2 240 24 ASN CA C 56.00 0.15 1 241 24 ASN CB C 37.90 0.15 1 242 24 ASN CG C 176.10 0.15 1 243 24 ASN N N 118.99 0.15 1 244 24 ASN ND2 N 113.70 0.27 1 245 25 GLU H H 8.41 0.02 1 246 25 GLU HA H 4.05 0.02 1 247 25 GLU HB2 H 2.34 0.02 2 248 25 GLU HB3 H 1.80 0.02 2 249 25 GLU C C 178.86 0.15 1 250 25 GLU CA C 58.70 0.15 1 251 25 GLU CB C 30.80 0.15 1 252 25 GLU N N 121.59 0.15 1 253 26 ARG H H 8.38 0.02 1 254 26 ARG HA H 3.58 0.02 1 255 26 ARG HB2 H 1.81 0.02 2 256 26 ARG HB3 H 1.58 0.02 2 257 26 ARG HG2 H 1.69 0.02 2 258 26 ARG HG3 H 1.64 0.02 2 259 26 ARG HD2 H 3.22 0.02 1 260 26 ARG HD3 H 3.22 0.02 1 261 26 ARG C C 177.36 0.15 1 262 26 ARG CA C 59.80 0.15 1 263 26 ARG CB C 29.90 0.15 1 264 26 ARG CG C 27.40 0.15 1 265 26 ARG CD C 43.30 0.15 1 266 26 ARG N N 117.29 0.15 1 267 27 SER H H 7.63 0.02 1 268 27 SER HA H 4.12 0.05 1 269 27 SER HB2 H 4.12 0.05 1 270 27 SER HB3 H 4.12 0.05 1 271 27 SER C C 176.46 0.15 1 272 27 SER CA C 61.80 0.15 1 273 27 SER CB C 62.60 0.15 1 274 27 SER N N 113.09 0.15 1 275 28 ASP H H 7.78 0.02 1 276 28 ASP HA H 4.44 0.03 1 277 28 ASP HB2 H 2.87 0.02 2 278 28 ASP HB3 H 2.58 0.02 2 279 28 ASP C C 179.46 0.15 1 280 28 ASP CA C 57.10 0.15 1 281 28 ASP CB C 40.40 0.15 1 282 28 ASP N N 120.79 0.15 1 283 29 ILE H H 7.99 0.02 1 284 29 ILE HA H 3.76 0.02 1 285 29 ILE HB H 1.86 0.02 1 286 29 ILE HG12 H 1.45 0.02 2 287 29 ILE HG13 H 1.30 0.02 2 288 29 ILE HG2 H 0.72 0.02 1 289 29 ILE HD1 H 0.67 0.02 1 290 29 ILE C C 177.46 0.15 1 291 29 ILE CA C 63.30 0.15 1 292 29 ILE CB C 36.40 0.15 1 293 29 ILE CG1 C 28.80 0.15 1 294 29 ILE CG2 C 17.30 0.15 1 295 29 ILE CD1 C 12.80 0.15 1 296 29 ILE N N 120.99 0.15 1 297 30 PHE H H 7.84 0.02 1 298 30 PHE HA H 4.27 0.02 1 299 30 PHE HB2 H 3.25 0.02 2 300 30 PHE HB3 H 3.11 0.02 2 301 30 PHE HD1 H 7.13 0.02 1 302 30 PHE HD2 H 7.13 0.02 1 303 30 PHE HE1 H 7.00 0.02 1 304 30 PHE HE2 H 7.00 0.02 1 305 30 PHE C C 178.36 0.15 1 306 30 PHE CA C 59.90 0.15 1 307 30 PHE CB C 37.90 0.15 1 308 30 PHE N N 119.39 0.15 1 309 31 ASP H H 7.82 0.02 1 310 31 ASP HA H 4.59 0.02 1 311 31 ASP HB2 H 2.83 0.02 2 312 31 ASP HB3 H 2.75 0.02 2 313 31 ASP C C 176.86 0.15 1 314 31 ASP CA C 56.30 0.15 1 315 31 ASP CB C 41.40 0.15 1 316 31 ASP N N 116.69 0.15 1 317 32 ALA H H 7.58 0.02 1 318 32 ALA HA H 4.59 0.02 1 319 32 ALA HB H 1.63 0.04 1 320 32 ALA C C 178.06 0.15 1 321 32 ALA CA C 52.30 0.15 1 322 32 ALA CB C 20.00 0.15 1 323 32 ALA N N 120.39 0.15 1 324 33 MET H H 7.42 0.02 1 325 33 MET HA H 5.12 0.02 1 326 33 MET HB2 H 2.08 0.02 2 327 33 MET HB3 H 2.04 0.02 2 328 33 MET C C 176.36 0.15 1 329 33 MET CA C 56.70 0.15 1 330 33 MET CB C 35.50 0.15 1 331 33 MET N N 118.39 0.15 1 332 34 PHE H H 8.90 0.02 1 333 34 PHE HA H 5.63 0.02 1 334 34 PHE HB2 H 3.19 0.02 2 335 34 PHE HB3 H 3.27 0.02 2 336 34 PHE HD1 H 7.20 0.02 1 337 34 PHE HD2 H 7.20 0.02 1 338 34 PHE CA C 52.40 0.15 1 339 34 PHE CB C 39.50 0.15 1 340 34 PHE N N 118.69 0.15 1 341 35 PRO HA H 4.69 0.02 1 342 35 PRO CA C 61.70 0.15 1 343 35 PRO CB C 31.30 0.15 1 344 36 VAL H H 8.51 0.02 1 345 36 VAL HA H 4.42 0.04 1 346 36 VAL HB H 2.17 0.04 1 347 36 VAL HG1 H 1.11 0.02 2 348 36 VAL HG2 H 1.03 0.02 2 349 36 VAL C C 173.06 0.15 1 350 36 VAL CA C 61.30 0.15 1 351 36 VAL CB C 35.20 0.15 1 352 36 VAL CG1 C 21.80 0.15 1 353 36 VAL CG2 C 21.80 0.15 1 354 36 VAL N N 119.49 0.15 1 355 37 SER H H 8.07 0.02 1 356 37 SER HA H 5.33 0.02 1 357 37 SER HB2 H 3.76 0.02 2 358 37 SER HB3 H 3.84 0.02 2 359 37 SER C C 172.46 0.15 1 360 37 SER CA C 56.80 0.15 1 361 37 SER CB C 65.90 0.15 1 362 37 SER N N 120.39 0.15 1 363 38 PHE H H 8.24 0.02 1 364 38 PHE HA H 4.89 0.03 1 365 38 PHE HB2 H 3.12 0.02 2 366 38 PHE HB3 H 2.39 0.02 2 367 38 PHE HD1 H 7.02 0.03 1 368 38 PHE HD2 H 7.02 0.03 1 369 38 PHE C C 175.16 0.15 1 370 38 PHE CA C 56.90 0.15 1 371 38 PHE CB C 43.30 0.15 1 372 38 PHE N N 117.39 0.15 1 373 39 ILE H H 9.29 0.02 1 374 39 ILE HA H 4.55 0.03 1 375 39 ILE HB H 1.99 0.05 1 376 39 ILE HG12 H 1.31 0.04 2 377 39 ILE HG13 H 1.48 0.02 2 378 39 ILE HG2 H 1.06 0.03 1 379 39 ILE HD1 H 0.91 0.04 1 380 39 ILE C C 175.06 0.15 1 381 39 ILE CA C 59.40 0.15 1 382 39 ILE CB C 39.70 0.15 1 383 39 ILE CG1 C 26.70 0.15 1 384 39 ILE CG2 C 17.60 0.15 1 385 39 ILE CD1 C 12.90 0.15 1 386 39 ILE N N 121.59 0.15 1 387 40 ALA H H 7.93 0.02 1 388 40 ALA HA H 3.45 0.03 1 389 40 ALA HB H 1.28 0.03 1 390 40 ALA C C 178.16 0.15 1 391 40 ALA CA C 53.90 0.15 1 392 40 ALA CB C 18.60 0.15 1 393 40 ALA N N 123.29 0.15 1 394 41 GLY H H 8.82 0.02 1 395 41 GLY HA2 H 4.47 0.05 2 396 41 GLY HA3 H 3.69 0.06 2 397 41 GLY C C 175.16 0.15 1 398 41 GLY CA C 44.80 0.23 1 399 41 GLY N N 111.49 0.15 1 400 42 GLU H H 8.27 0.02 1 401 42 GLU HA H 4.33 0.02 1 402 42 GLU HB2 H 2.35 0.02 2 403 42 GLU HB3 H 2.12 0.02 2 404 42 GLU C C 176.46 0.15 1 405 42 GLU CA C 57.90 0.15 1 406 42 GLU CB C 31.10 0.15 1 407 42 GLU N N 120.09 0.15 1 408 43 THR H H 8.91 0.02 1 409 43 THR HA H 4.02 0.02 1 410 43 THR HB H 4.05 0.02 1 411 43 THR HG2 H 1.02 0.02 1 412 43 THR C C 173.26 0.15 1 413 43 THR CA C 64.10 0.15 1 414 43 THR CB C 68.80 0.15 1 415 43 THR CG2 C 22.50 0.15 1 416 43 THR N N 119.69 0.15 1 417 44 VAL H H 8.31 0.02 1 418 44 VAL HA H 3.43 0.02 1 419 44 VAL HB H 1.23 0.04 1 420 44 VAL HG1 H 0.34 0.04 2 421 44 VAL HG2 H -0.26 0.03 2 422 44 VAL C C 175.36 0.15 1 423 44 VAL CA C 63.80 0.15 1 424 44 VAL CB C 32.50 0.15 1 425 44 VAL CG1 C 20.40 0.15 1 426 44 VAL CG2 C 20.40 0.15 1 427 44 VAL N N 128.19 0.15 1 428 45 ILE H H 7.53 0.02 1 429 45 ILE HA H 4.45 0.02 1 430 45 ILE HB H 1.55 0.02 1 431 45 ILE HG12 H 1.50 0.02 2 432 45 ILE HG2 H 1.27 0.02 1 433 45 ILE HD1 H 1.35 0.02 1 434 45 ILE C C 173.26 0.15 1 435 45 ILE CA C 59.80 0.15 1 436 45 ILE CB C 43.70 0.15 1 437 45 ILE CG1 C 28.80 0.15 1 438 45 ILE CG2 C 17.40 0.15 1 439 45 ILE CD1 C 14.70 0.15 1 440 45 ILE N N 117.09 0.15 1 441 46 GLN H H 9.05 0.02 1 442 46 GLN HA H 4.68 0.02 1 443 46 GLN HB2 H 2.16 0.02 2 444 46 GLN HB3 H 1.89 0.03 2 445 46 GLN HG2 H 2.40 0.02 2 446 46 GLN HG3 H 2.27 0.02 2 447 46 GLN HE21 H 7.66 0.03 2 448 46 GLN HE22 H 6.74 0.02 2 449 46 GLN C C 174.36 0.15 1 450 46 GLN CA C 53.40 0.15 1 451 46 GLN CB C 30.50 0.15 1 452 46 GLN CG C 33.60 0.15 1 453 46 GLN CD C 179.60 0.15 1 454 46 GLN N N 128.69 0.15 1 455 46 GLN NE2 N 112.30 0.25 1 456 47 GLN H H 8.65 0.02 1 457 47 GLN HA H 3.33 0.02 1 458 47 GLN HB2 H 1.59 0.02 2 459 47 GLN HG2 H 2.31 0.02 2 460 47 GLN HG3 H 2.09 0.02 2 461 47 GLN C C 176.96 0.15 1 462 47 GLN CA C 58.60 0.15 1 463 47 GLN CB C 27.20 0.18 1 464 47 GLN CG C 32.10 0.15 1 465 47 GLN N N 128.69 0.15 1 466 48 GLY H H 9.18 0.02 1 467 48 GLY HA2 H 4.57 0.02 2 468 48 GLY HA3 H 3.65 0.02 2 469 48 GLY C C 174.26 0.15 1 470 48 GLY CA C 44.90 0.15 1 471 48 GLY N N 114.69 0.15 1 472 49 ASP H H 7.69 0.02 1 473 49 ASP HA H 4.82 0.02 1 474 49 ASP HB2 H 3.07 0.02 2 475 49 ASP HB3 H 2.98 0.02 2 476 49 ASP C C 176.36 0.15 1 477 49 ASP CA C 54.00 0.15 1 478 49 ASP CB C 41.30 0.15 1 479 49 ASP N N 121.39 0.15 1 480 50 GLU H H 8.66 0.02 1 481 50 GLU HA H 4.43 0.02 1 482 50 GLU HB2 H 2.36 0.02 2 483 50 GLU HB3 H 2.01 0.02 2 484 50 GLU HG2 H 2.39 0.02 1 485 50 GLU HG3 H 2.39 0.02 1 486 50 GLU C C 178.36 0.15 1 487 50 GLU CA C 56.10 0.15 1 488 50 GLU CB C 30.20 0.20 1 489 50 GLU CG C 36.20 0.15 1 490 50 GLU N N 119.29 0.15 1 491 51 GLY H H 9.27 0.02 1 492 51 GLY HA2 H 3.83 0.02 2 493 51 GLY HA3 H 3.38 0.02 2 494 51 GLY C C 171.66 0.15 1 495 51 GLY CA C 45.80 0.15 1 496 51 GLY N N 110.59 0.15 1 497 52 ASP H H 7.90 0.02 1 498 52 ASP HA H 4.69 0.02 1 499 52 ASP HB2 H 2.87 0.02 2 500 52 ASP HB3 H 2.84 0.02 2 501 52 ASP C C 173.76 0.15 1 502 52 ASP CA C 55.50 0.15 1 503 52 ASP CB C 41.00 0.15 1 504 52 ASP N N 120.39 0.15 1 505 53 ASN H H 9.37 0.02 1 506 53 ASN HA H 5.56 0.02 1 507 53 ASN HB2 H 2.12 0.02 2 508 53 ASN HB3 H 1.88 0.02 2 509 53 ASN HD21 H 7.66 0.02 2 510 53 ASN HD22 H 6.73 0.02 2 511 53 ASN C C 174.26 0.15 1 512 53 ASN CA C 52.00 0.15 1 513 53 ASN CB C 42.00 0.15 1 514 53 ASN N N 117.89 0.15 1 515 53 ASN ND2 N 112.00 0.15 1 516 54 PHE H H 8.55 0.02 1 517 54 PHE HA H 4.58 0.02 1 518 54 PHE HB2 H 2.63 0.02 2 519 54 PHE HB3 H 2.37 0.02 2 520 54 PHE HD1 H 6.77 0.02 1 521 54 PHE HD2 H 6.77 0.02 1 522 54 PHE C C 172.46 0.15 1 523 54 PHE CA C 55.20 0.15 1 524 54 PHE CB C 42.30 0.15 1 525 54 PHE N N 121.99 0.15 1 526 55 TYR H H 7.38 0.02 1 527 55 TYR HA H 5.29 0.02 1 528 55 TYR HB2 H 2.09 0.02 2 529 55 TYR HB3 H 0.96 0.02 2 530 55 TYR HD1 H 6.45 0.02 1 531 55 TYR HD2 H 6.45 0.02 1 532 55 TYR HE1 H 6.70 0.02 1 533 55 TYR HE2 H 6.70 0.02 1 534 55 TYR C C 173.66 0.15 1 535 55 TYR CA C 56.00 0.15 1 536 55 TYR CB C 43.00 0.15 1 537 55 TYR N N 120.29 0.15 1 538 56 VAL H H 8.88 0.02 1 539 56 VAL HA H 4.30 0.02 1 540 56 VAL HB H 1.88 0.02 1 541 56 VAL HG1 H 0.94 0.02 2 542 56 VAL HG2 H 0.86 0.02 2 543 56 VAL C C 175.76 0.15 1 544 56 VAL CA C 60.10 0.15 1 545 56 VAL CB C 34.90 0.15 1 546 56 VAL CG1 C 21.60 0.15 1 547 56 VAL CG2 C 21.60 0.15 1 548 56 VAL N N 117.29 0.15 1 549 57 ILE H H 8.58 0.02 1 550 57 ILE HA H 4.08 0.03 1 551 57 ILE HB H 1.91 0.04 1 552 57 ILE HG12 H 1.57 0.02 2 553 57 ILE HG2 H 0.68 0.03 1 554 57 ILE HD1 H 0.82 0.02 1 555 57 ILE C C 175.66 0.15 1 556 57 ILE CA C 62.70 0.15 1 557 57 ILE CB C 38.10 0.15 1 558 57 ILE CG1 C 28.60 0.15 1 559 57 ILE CG2 C 17.70 0.15 1 560 57 ILE CD1 C 15.50 0.17 1 561 57 ILE N N 125.19 0.15 1 562 58 ASP H H 8.74 0.02 1 563 58 ASP HA H 4.85 0.02 1 564 58 ASP HB2 H 2.63 0.02 2 565 58 ASP HB3 H 2.38 0.02 2 566 58 ASP C C 175.16 0.15 1 567 58 ASP CA C 55.70 0.15 1 568 58 ASP CB C 43.70 0.15 1 569 58 ASP N N 131.19 0.15 1 570 59 GLN H H 7.96 0.02 1 571 59 GLN HA H 4.77 0.02 1 572 59 GLN HB2 H 2.44 0.04 2 573 59 GLN HB3 H 2.10 0.04 2 574 59 GLN HE21 H 7.58 0.02 2 575 59 GLN HE22 H 6.78 0.02 2 576 59 GLN C C 174.66 0.15 1 577 59 GLN CA C 54.70 0.15 1 578 59 GLN CB C 33.80 0.15 1 579 59 GLN CG C 33.70 0.15 1 580 59 GLN CD C 180.00 0.15 1 581 59 GLN N N 113.99 0.15 1 582 59 GLN NE2 N 112.00 0.27 1 583 60 GLY H H 8.91 0.02 1 584 60 GLY HA2 H 4.69 0.02 2 585 60 GLY HA3 H 3.79 0.02 2 586 60 GLY C C 171.06 0.15 1 587 60 GLY CA C 44.10 0.15 1 588 60 GLY N N 111.59 0.15 1 589 61 GLU H H 7.36 0.02 1 590 61 GLU HA H 5.16 0.02 1 591 61 GLU HB2 H 2.19 0.02 2 592 61 GLU HB3 H 1.89 0.02 2 593 61 GLU HG2 H 2.25 0.02 1 594 61 GLU HG3 H 2.25 0.02 1 595 61 GLU C C 175.16 0.15 1 596 61 GLU CA C 54.50 0.15 1 597 61 GLU CB C 35.10 0.15 1 598 61 GLU CG C 36.80 0.15 1 599 61 GLU N N 113.49 0.15 1 600 62 MET H H 9.06 0.02 1 601 62 MET HA H 5.18 0.02 1 602 62 MET HB2 H 1.71 0.02 2 603 62 MET HB3 H 1.40 0.03 2 604 62 MET C C 175.46 0.15 1 605 62 MET CA C 52.50 0.15 1 606 62 MET CB C 33.70 0.15 1 607 62 MET N N 117.89 0.15 1 608 63 ASP H H 9.11 0.02 1 609 63 ASP HA H 5.43 0.02 1 610 63 ASP HB2 H 2.65 0.02 2 611 63 ASP HB3 H 2.40 0.02 2 612 63 ASP C C 174.06 0.15 1 613 63 ASP CA C 54.20 0.15 1 614 63 ASP CB C 46.30 0.15 1 615 63 ASP N N 120.59 0.15 1 616 64 VAL H H 8.28 0.02 1 617 64 VAL HA H 4.46 0.02 1 618 64 VAL HB H 1.34 0.02 1 619 64 VAL HG1 H 0.43 0.02 2 620 64 VAL HG2 H -0.31 0.02 2 621 64 VAL C C 173.96 0.15 1 622 64 VAL CA C 60.70 0.15 1 623 64 VAL CB C 32.30 0.15 1 624 64 VAL CG1 C 20.60 0.15 1 625 64 VAL CG2 C 20.10 0.15 1 626 64 VAL N N 120.59 0.15 1 627 65 TYR H H 9.52 0.02 1 628 65 TYR HA H 4.78 0.02 1 629 65 TYR HB2 H 2.71 0.02 2 630 65 TYR HB3 H 2.35 0.02 2 631 65 TYR HD1 H 6.75 0.02 1 632 65 TYR HD2 H 6.75 0.02 1 633 65 TYR HE1 H 6.82 0.02 1 634 65 TYR HE2 H 6.82 0.02 1 635 65 TYR C C 174.56 0.15 1 636 65 TYR CA C 56.10 0.15 1 637 65 TYR CB C 41.50 0.15 1 638 65 TYR N N 125.69 0.15 1 639 66 VAL H H 8.68 0.02 1 640 66 VAL HA H 4.27 0.03 1 641 66 VAL HB H 1.84 0.02 1 642 66 VAL HG1 H 0.95 0.02 2 643 66 VAL HG2 H 1.03 0.02 2 644 66 VAL C C 177.16 0.15 1 645 66 VAL CA C 61.50 0.15 1 646 66 VAL CB C 33.40 0.15 1 647 66 VAL CG1 C 20.40 0.15 1 648 66 VAL CG2 C 20.80 0.18 1 649 66 VAL N N 121.99 0.15 1 650 67 ASN H H 10.29 0.02 1 651 67 ASN HA H 4.33 0.02 1 652 67 ASN HB2 H 3.17 0.02 2 653 67 ASN HB3 H 3.08 0.02 2 654 67 ASN C C 175.26 0.15 1 655 67 ASN CA C 54.30 0.15 1 656 67 ASN CB C 36.40 0.15 1 657 67 ASN N N 129.69 0.15 1 658 68 ASN H H 9.03 0.02 1 659 68 ASN HA H 4.15 0.02 1 660 68 ASN HB2 H 3.13 0.02 2 661 68 ASN HB3 H 3.07 0.03 2 662 68 ASN HD21 H 7.50 0.02 2 663 68 ASN HD22 H 6.82 0.02 2 664 68 ASN C C 173.86 0.15 1 665 68 ASN CA C 55.00 0.15 1 666 68 ASN CB C 37.90 0.15 1 667 68 ASN CG C 177.60 0.15 1 668 68 ASN N N 108.19 0.15 1 669 68 ASN ND2 N 113.00 0.28 1 670 69 GLU H H 7.85 0.02 1 671 69 GLU HA H 4.90 0.02 1 672 69 GLU HB2 H 2.15 0.02 2 673 69 GLU HB3 H 2.07 0.02 2 674 69 GLU HG2 H 2.43 0.02 2 675 69 GLU HG3 H 2.34 0.02 2 676 69 GLU C C 175.86 0.15 1 677 69 GLU CA C 54.80 0.15 1 678 69 GLU CB C 31.80 0.15 1 679 69 GLU CG C 35.80 0.15 1 680 69 GLU N N 119.79 0.15 1 681 70 TRP H H 9.27 0.02 1 682 70 TRP HA H 3.40 0.02 1 683 70 TRP HB2 H 3.18 0.02 2 684 70 TRP HB3 H 2.92 0.02 2 685 70 TRP HD1 H 6.24 0.02 1 686 70 TRP HE1 H 9.95 0.02 1 687 70 TRP HZ2 H 7.44 0.03 1 688 70 TRP C C 175.46 0.15 1 689 70 TRP CA C 61.40 0.15 1 690 70 TRP CB C 28.10 0.15 1 691 70 TRP N N 128.19 0.15 1 692 70 TRP NE1 N 130.90 0.15 1 693 71 ALA H H 8.70 0.02 1 694 71 ALA HA H 4.35 0.03 1 695 71 ALA HB H 0.97 0.04 1 696 71 ALA C C 176.06 0.15 1 697 71 ALA CA C 52.50 0.15 1 698 71 ALA CB C 21.10 0.15 1 699 71 ALA N N 129.89 0.15 1 700 72 THR H H 6.17 0.02 1 701 72 THR HA H 3.60 0.02 1 702 72 THR HB H 4.17 0.03 1 703 72 THR HG2 H 0.84 0.02 1 704 72 THR C C 170.76 0.15 1 705 72 THR CA C 60.40 0.15 1 706 72 THR CB C 67.30 0.15 1 707 72 THR CG2 C 18.20 0.15 1 708 72 THR N N 107.89 0.15 1 709 73 SER H H 8.25 0.02 1 710 73 SER HA H 5.68 0.02 1 711 73 SER HB2 H 4.21 0.02 2 712 73 SER HB3 H 4.04 0.02 2 713 73 SER C C 173.56 0.15 1 714 73 SER CA C 57.10 0.15 1 715 73 SER CB C 66.70 0.15 1 716 73 SER N N 116.29 0.15 1 717 74 VAL H H 8.78 0.02 1 718 74 VAL HA H 4.42 0.02 1 719 74 VAL HB H 1.76 0.02 1 720 74 VAL HG1 H 1.15 0.02 2 721 74 VAL HG2 H 1.06 0.02 2 722 74 VAL C C 174.36 0.15 1 723 74 VAL CA C 61.30 0.15 1 724 74 VAL CB C 34.80 0.15 1 725 74 VAL CG1 C 21.60 0.15 1 726 74 VAL CG2 C 21.60 0.15 1 727 74 VAL N N 121.89 0.15 1 728 75 GLY H H 8.52 0.02 1 729 75 GLY HA2 H 5.09 0.04 2 730 75 GLY HA3 H 3.89 0.04 2 731 75 GLY C C 173.16 0.15 1 732 75 GLY CA C 43.80 0.15 1 733 75 GLY N N 114.69 0.15 1 734 76 GLU HA H 3.73 0.03 1 735 76 GLU HB2 H 2.14 0.02 2 736 76 GLU HB3 H 2.09 0.02 2 737 76 GLU HG2 H 2.48 0.02 2 738 76 GLU HG3 H 2.03 0.02 2 739 76 GLU C C 178.06 0.15 1 740 76 GLU CA C 58.90 0.15 1 741 76 GLU CB C 29.40 0.15 1 742 76 GLU CG C 36.20 0.15 1 743 76 GLU H H 8.29 0.02 1 744 76 GLU N N 119.59 0.15 1 745 77 GLY H H 8.73 0.02 1 746 77 GLY HA2 H 4.48 0.02 2 747 77 GLY HA3 H 3.78 0.02 2 748 77 GLY C C 174.56 0.15 1 749 77 GLY CA C 45.30 0.15 1 750 77 GLY N N 114.39 0.15 1 751 78 GLY H H 8.89 0.02 1 752 78 GLY HA2 H 4.61 0.05 2 753 78 GLY HA3 H 3.91 0.04 2 754 78 GLY C C 171.36 0.15 1 755 78 GLY CA C 43.90 0.15 1 756 78 GLY N N 108.49 0.15 1 757 79 SER H H 8.40 0.02 1 758 79 SER HA H 5.32 0.02 1 759 79 SER HB2 H 4.05 0.02 2 760 79 SER HB3 H 3.78 0.02 2 761 79 SER C C 173.26 0.15 1 762 79 SER CA C 57.00 0.15 1 763 79 SER CB C 67.20 0.15 1 764 79 SER N N 110.39 0.15 1 765 80 PHE H H 8.44 0.02 1 766 80 PHE HA H 5.35 0.02 1 767 80 PHE HB2 H 3.70 0.02 2 768 80 PHE HB3 H 2.94 0.02 2 769 80 PHE HD1 H 6.85 0.02 1 770 80 PHE HD2 H 6.85 0.02 1 771 80 PHE C C 172.86 0.15 1 772 80 PHE CA C 57.00 0.15 1 773 80 PHE CB C 40.30 0.15 1 774 80 PHE N N 111.99 0.15 1 775 81 GLY H H 9.48 0.02 1 776 81 GLY HA2 H 4.68 0.02 2 777 81 GLY HA3 H 4.30 0.02 2 778 81 GLY C C 174.16 0.15 1 779 81 GLY CA C 44.80 0.15 1 780 81 GLY N N 105.79 0.15 1 781 82 GLU H H 10.00 0.02 1 782 82 GLU HA H 4.03 0.02 1 783 82 GLU HB2 H 2.11 0.02 2 784 82 GLU HB3 H 1.87 0.02 2 785 82 GLU HG2 H 2.13 0.02 2 786 82 GLU HG3 H 1.97 0.02 2 787 82 GLU C C 177.36 0.15 1 788 82 GLU CA C 57.80 0.15 1 789 82 GLU CB C 28.50 0.15 1 790 82 GLU CG C 36.20 0.15 1 791 82 GLU N N 117.89 0.15 1 792 83 LEU H H 7.30 0.02 1 793 83 LEU HA H 4.05 0.02 1 794 83 LEU HB2 H 1.57 0.02 2 795 83 LEU HG H 1.30 0.02 1 796 83 LEU HD1 H 0.54 0.02 2 797 83 LEU HD2 H 0.61 0.02 2 798 83 LEU C C 178.96 0.15 1 799 83 LEU CA C 58.80 0.15 1 800 83 LEU CB C 40.90 0.15 1 801 83 LEU CG C 26.90 0.15 1 802 83 LEU CD1 C 23.60 0.15 1 803 83 LEU CD2 C 23.60 0.15 1 804 83 LEU N N 120.39 0.15 1 805 84 ALA H H 9.02 0.02 1 806 84 ALA HA H 4.38 0.04 1 807 84 ALA HB H 1.47 0.04 1 808 84 ALA C C 180.76 0.15 1 809 84 ALA CA C 54.90 0.15 1 810 84 ALA CB C 20.50 0.15 1 811 84 ALA N N 119.49 0.15 1 812 85 LEU H H 6.73 0.02 1 813 85 LEU HA H 3.93 0.02 1 814 85 LEU HB2 H 1.42 0.02 2 815 85 LEU HB3 H 1.37 0.02 2 816 85 LEU HG H 1.60 0.02 1 817 85 LEU HD1 H 0.65 0.02 2 818 85 LEU HD2 H 0.55 0.02 2 819 85 LEU C C 178.26 0.15 1 820 85 LEU CA C 57.50 0.15 1 821 85 LEU CB C 41.30 0.18 1 822 85 LEU CD1 C 24.30 0.15 1 823 85 LEU CD2 C 23.70 0.15 1 824 85 LEU N N 116.29 0.15 1 825 86 ILE H H 7.93 0.02 1 826 86 ILE HA H 3.68 0.03 1 827 86 ILE HB H 1.28 0.03 1 828 86 ILE HG12 H 0.86 0.02 2 829 86 ILE HG13 H 0.58 0.02 2 830 86 ILE HG2 H 0.07 0.02 1 831 86 ILE HD1 H 0.68 0.02 1 832 86 ILE C C 178.06 0.15 1 833 86 ILE CA C 64.40 0.15 1 834 86 ILE CB C 39.70 0.15 1 835 86 ILE CG1 C 28.50 0.15 1 836 86 ILE CG2 C 16.00 0.15 1 837 86 ILE CD1 C 13.90 0.15 1 838 86 ILE N N 118.49 0.15 1 839 87 TYR H H 8.19 0.02 1 840 87 TYR HA H 4.59 0.02 1 841 87 TYR HB2 H 3.32 0.02 2 842 87 TYR HB3 H 3.08 0.02 2 843 87 TYR HD1 H 7.35 0.03 1 844 87 TYR HD2 H 7.35 0.03 1 845 87 TYR C C 177.46 0.15 1 846 87 TYR CA C 59.10 0.15 1 847 87 TYR CB C 39.70 0.15 1 848 87 TYR N N 113.89 0.15 1 849 88 GLY H H 7.87 0.02 1 850 88 GLY HA2 H 4.07 0.02 1 851 88 GLY HA3 H 4.07 0.02 1 852 88 GLY C C 174.16 0.15 1 853 88 GLY CA C 46.40 0.15 1 854 88 GLY N N 109.19 0.15 1 855 89 THR H H 7.42 0.02 1 856 89 THR HA H 4.62 0.03 1 857 89 THR HB H 4.38 0.02 1 858 89 THR HG2 H 1.21 0.02 1 859 89 THR CA C 58.30 0.15 1 860 89 THR CB C 68.20 0.15 1 861 89 THR CG2 C 23.20 0.15 1 862 89 THR N N 109.39 0.15 1 863 90 PRO HA H 4.58 0.02 1 864 90 PRO HB2 H 2.27 0.02 2 865 90 PRO HB3 H 1.72 0.02 2 866 90 PRO C C 178.36 0.15 1 867 90 PRO CA C 61.90 0.15 1 868 90 PRO CB C 31.70 0.15 1 869 91 ARG H H 9.49 0.02 1 870 91 ARG HA H 4.10 0.02 1 871 91 ARG HB2 H 2.48 0.02 2 872 91 ARG HB3 H 1.88 0.02 2 873 91 ARG C C 178.86 0.15 1 874 91 ARG CA C 55.50 0.15 1 875 91 ARG CB C 32.20 0.15 1 876 91 ARG N N 119.69 0.15 1 877 92 ALA H H 10.32 0.02 1 878 92 ALA HA H 4.42 0.04 1 879 92 ALA HB H 1.83 0.03 1 880 92 ALA C C 174.46 0.15 1 881 92 ALA CA C 52.70 0.15 1 882 92 ALA CB C 19.80 0.15 1 883 92 ALA N N 128.59 0.15 1 884 93 ALA H H 7.34 0.02 1 885 93 ALA HA H 4.56 0.03 1 886 93 ALA HB H 0.57 0.04 1 887 93 ALA C C 175.06 0.15 1 888 93 ALA CA C 50.50 0.15 1 889 93 ALA CB C 22.70 0.15 1 890 93 ALA N N 114.99 0.15 1 891 94 THR H H 9.07 0.02 1 892 94 THR HA H 4.91 0.02 1 893 94 THR HB H 4.19 0.05 1 894 94 THR HG2 H 1.32 0.02 1 895 94 THR C C 173.96 0.15 1 896 94 THR CA C 60.30 0.15 1 897 94 THR CB C 71.30 0.15 1 898 94 THR CG2 C 22.40 0.15 1 899 94 THR N N 116.69 0.15 1 900 95 VAL H H 9.41 0.02 1 901 95 VAL HA H 4.99 0.04 1 902 95 VAL HB H 1.47 0.05 1 903 95 VAL HG1 H 0.63 0.04 2 904 95 VAL HG2 H -0.13 0.02 2 905 95 VAL C C 175.16 0.15 1 906 95 VAL CA C 60.90 0.15 1 907 95 VAL CB C 33.20 0.15 1 908 95 VAL CG1 C 20.50 0.15 1 909 95 VAL CG2 C 20.50 0.15 1 910 95 VAL N N 126.89 0.15 1 911 96 LYS H H 9.30 0.02 1 912 96 LYS HA H 5.03 0.03 1 913 96 LYS HB2 H 1.72 0.03 2 914 96 LYS HG2 H 1.33 0.02 2 915 96 LYS HG3 H 1.28 0.02 2 916 96 LYS HD2 H 1.52 0.02 1 917 96 LYS HD3 H 1.52 0.02 1 918 96 LYS HE2 H 2.76 0.02 2 919 96 LYS HE3 H 2.57 0.02 2 920 96 LYS C C 175.26 0.15 1 921 96 LYS CA C 54.10 0.15 1 922 96 LYS CB C 36.80 0.15 1 923 96 LYS CG C 25.10 0.15 1 924 96 LYS CD C 29.30 0.15 1 925 96 LYS CE C 41.20 0.15 1 926 96 LYS N N 126.79 0.15 1 927 97 ALA H H 8.78 0.02 1 928 97 ALA HA H 4.58 0.02 1 929 97 ALA HB H 1.58 0.05 1 930 97 ALA C C 177.46 0.15 1 931 97 ALA CA C 53.00 0.15 1 932 97 ALA CB C 18.00 0.15 1 933 97 ALA N N 126.89 0.15 1 934 98 LYS H H 9.29 0.02 1 935 98 LYS HA H 4.33 0.02 1 936 98 LYS HB2 H 1.79 0.02 2 937 98 LYS HB3 H 1.61 0.02 2 938 98 LYS HG2 H 1.48 0.02 2 939 98 LYS HG3 H 1.56 0.02 2 940 98 LYS HD2 H 1.64 0.02 1 941 98 LYS HD3 H 1.64 0.02 1 942 98 LYS HE2 H 2.85 0.02 2 943 98 LYS HE3 H 2.75 0.02 2 944 98 LYS C C 177.06 0.15 1 945 98 LYS CA C 58.40 0.15 1 946 98 LYS CB C 33.50 0.15 1 947 98 LYS CG C 24.70 0.15 1 948 98 LYS CD C 29.00 0.15 1 949 98 LYS CE C 41.70 0.15 1 950 98 LYS N N 131.39 0.15 1 951 99 THR H H 7.35 0.02 1 952 99 THR HA H 4.60 0.02 1 953 99 THR HB H 4.76 0.04 1 954 99 THR HG2 H 1.21 0.02 1 955 99 THR C C 173.86 0.15 1 956 99 THR CA C 59.50 0.15 1 957 99 THR CB C 72.30 0.15 1 958 99 THR CG2 C 20.50 0.15 1 959 99 THR N N 108.39 0.15 1 960 100 ASN H H 8.53 0.02 1 961 100 ASN HA H 4.96 0.02 1 962 100 ASN HB2 H 3.09 0.02 2 963 100 ASN HB3 H 2.84 0.02 2 964 100 ASN HD21 H 7.64 0.02 2 965 100 ASN HD22 H 6.88 0.02 2 966 100 ASN C C 178.56 0.15 1 967 100 ASN CA C 54.70 0.15 1 968 100 ASN CB C 36.80 0.15 1 969 100 ASN N N 117.09 0.15 1 970 100 ASN ND2 N 111.30 0.15 1 971 101 VAL H H 9.06 0.02 1 972 101 VAL HA H 5.39 0.02 1 973 101 VAL HB H 2.12 0.03 1 974 101 VAL HG1 H 1.15 0.02 2 975 101 VAL HG2 H 1.08 0.02 2 976 101 VAL C C 175.16 0.15 1 977 101 VAL CA C 59.50 0.15 1 978 101 VAL CB C 36.70 0.15 1 979 101 VAL CG1 C 21.90 0.15 1 980 101 VAL CG2 C 21.00 0.15 1 981 101 VAL N N 119.49 0.15 1 982 102 LYS H H 8.69 0.02 1 983 102 LYS HA H 4.83 0.03 1 984 102 LYS HB2 H 1.91 0.03 2 985 102 LYS HB3 H 1.68 0.02 2 986 102 LYS HG2 H 1.39 0.02 2 987 102 LYS HG3 H 1.27 0.02 2 988 102 LYS HD2 H 1.65 0.03 1 989 102 LYS HD3 H 1.65 0.03 1 990 102 LYS HE2 H 2.83 0.02 2 991 102 LYS HE3 H 2.73 0.02 2 992 102 LYS C C 174.76 0.15 1 993 102 LYS CA C 55.80 0.15 1 994 102 LYS CB C 34.90 0.15 1 995 102 LYS CG C 24.80 0.15 1 996 102 LYS CD C 28.90 0.15 1 997 102 LYS CE C 41.70 0.15 1 998 102 LYS N N 123.09 0.15 1 999 103 LEU H H 9.17 0.02 1 1000 103 LEU HA H 5.32 0.02 1 1001 103 LEU HB2 H 1.92 0.02 2 1002 103 LEU HB3 H 1.50 0.02 2 1003 103 LEU HG H 1.06 0.02 1 1004 103 LEU HD1 H 0.65 0.02 1 1005 103 LEU HD2 H 0.65 0.02 1 1006 103 LEU C C 175.76 0.15 1 1007 103 LEU CA C 52.20 0.15 1 1008 103 LEU CB C 45.60 0.15 1 1009 103 LEU CG C 26.40 0.15 1 1010 103 LEU CD1 C 25.00 0.15 1 1011 103 LEU CD2 C 25.00 0.15 1 1012 103 LEU N N 123.89 0.15 1 1013 104 TRP H H 9.05 0.02 1 1014 104 TRP HA H 5.27 0.02 1 1015 104 TRP HB2 H 3.03 0.02 2 1016 104 TRP HB3 H 2.74 0.02 2 1017 104 TRP HD1 H 6.74 0.03 1 1018 104 TRP HE1 H 10.52 0.02 1 1019 104 TRP HZ2 H 7.38 0.03 1 1020 104 TRP C C 175.66 0.15 1 1021 104 TRP CA C 55.80 0.15 1 1022 104 TRP CB C 31.70 0.15 1 1023 104 TRP N N 120.59 0.15 1 1024 104 TRP NE1 N 129.00 0.15 1 1025 105 GLY H H 9.36 0.02 1 1026 105 GLY HA2 H 5.06 0.02 2 1027 105 GLY HA3 H 2.40 0.02 2 1028 105 GLY C C 171.86 0.15 1 1029 105 GLY CA C 43.20 0.15 1 1030 105 GLY N N 109.89 0.15 1 1031 106 ILE H H 8.31 0.02 1 1032 106 ILE HA H 4.57 0.02 1 1033 106 ILE HB H 1.92 0.02 1 1034 106 ILE HG12 H 1.81 0.02 2 1035 106 ILE HG13 H 1.39 0.02 2 1036 106 ILE HG2 H 1.11 0.02 1 1037 106 ILE HD1 H 1.01 0.02 1 1038 106 ILE C C 173.36 0.15 1 1039 106 ILE CA C 60.20 0.15 1 1040 106 ILE CB C 41.80 0.15 1 1041 106 ILE CG1 C 28.90 0.15 1 1042 106 ILE CG2 C 17.30 0.15 1 1043 106 ILE CD1 C 14.50 0.17 1 1044 106 ILE N N 115.39 0.15 1 1045 107 ASP H H 8.60 0.02 1 1046 107 ASP HA H 5.45 0.02 1 1047 107 ASP HB2 H 3.16 0.02 2 1048 107 ASP HB3 H 2.89 0.02 2 1049 107 ASP C C 176.36 0.15 1 1050 107 ASP CA C 53.60 0.15 1 1051 107 ASP CB C 43.00 0.15 1 1052 107 ASP N N 124.49 0.15 1 1053 108 ARG H H 8.15 0.03 1 1054 108 ARG HA H 3.93 0.02 1 1055 108 ARG HB2 H 1.98 0.03 2 1056 108 ARG HB3 H 1.86 0.02 2 1057 108 ARG HG2 H 1.75 0.02 2 1058 108 ARG HG3 H 1.69 0.02 2 1059 108 ARG HD2 H 3.26 0.02 1 1060 108 ARG HD3 H 3.26 0.02 1 1061 108 ARG CA C 60.10 0.15 1 1062 108 ARG CB C 30.90 0.15 1 1063 108 ARG CG C 27.00 0.15 1 1064 108 ARG CD C 43.20 0.15 1 1065 108 ARG N N 119.29 0.15 1 1066 109 ASP H H 8.52 0.02 1 1067 109 ASP HA H 4.51 0.04 1 1068 109 ASP HB2 H 2.85 0.02 2 1069 109 ASP HB3 H 2.74 0.02 2 1070 109 ASP CA C 58.00 0.15 1 1071 109 ASP CB C 40.40 0.15 1 1072 109 ASP N N 119.29 0.15 1 1073 110 SER H H 8.50 0.02 1 1074 110 SER HA H 4.17 0.03 1 1075 110 SER HB2 H 4.08 0.02 2 1076 110 SER HB3 H 3.67 0.02 2 1077 110 SER C C 175.66 0.15 1 1078 110 SER CA C 62.50 0.15 1 1079 110 SER CB C 62.20 0.15 1 1080 110 SER N N 119.29 0.15 1 1081 111 TYR H H 8.70 0.02 1 1082 111 TYR HA H 3.71 0.02 1 1083 111 TYR HB2 H 3.13 0.02 2 1084 111 TYR HB3 H 2.80 0.02 2 1085 111 TYR HD1 H 6.49 0.02 1 1086 111 TYR HD2 H 6.49 0.02 1 1087 111 TYR C C 177.16 0.15 1 1088 111 TYR CA C 62.40 0.15 1 1089 111 TYR CB C 39.00 0.15 1 1090 111 TYR N N 122.09 0.15 1 1091 112 ARG H H 8.55 0.02 1 1092 112 ARG HA H 3.77 0.02 1 1093 112 ARG HB2 H 1.96 0.02 1 1094 112 ARG HB3 H 1.96 0.02 1 1095 112 ARG HG2 H 1.76 0.02 2 1096 112 ARG HD2 H 3.20 0.02 1 1097 112 ARG HD3 H 3.20 0.02 1 1098 112 ARG C C 178.36 0.15 1 1099 112 ARG CA C 59.50 0.15 1 1100 112 ARG CB C 30.20 0.18 1 1101 112 ARG CG C 28.40 0.15 1 1102 112 ARG CD C 43.30 0.15 1 1103 112 ARG N N 117.09 0.15 1 1104 113 ARG H H 8.04 0.02 1 1105 113 ARG HA H 4.06 0.02 1 1106 113 ARG HB2 H 1.97 0.02 1 1107 113 ARG HB3 H 1.97 0.02 1 1108 113 ARG C C 178.46 0.15 1 1109 113 ARG CA C 59.30 0.15 1 1110 113 ARG CB C 30.70 0.15 1 1111 113 ARG N N 118.49 0.15 1 1112 114 ILE H H 7.92 0.02 1 1113 114 ILE HA H 3.90 0.02 1 1114 114 ILE HB H 1.65 0.02 1 1115 114 ILE HG12 H 1.11 0.02 2 1116 114 ILE HG13 H 1.06 0.02 2 1117 114 ILE HG2 H 0.87 0.02 1 1118 114 ILE HD1 H 0.78 0.02 1 1119 114 ILE C C 177.76 0.15 1 1120 114 ILE CA C 63.80 0.15 1 1121 114 ILE CB C 39.10 0.15 1 1122 114 ILE CG1 C 28.50 0.15 1 1123 114 ILE CG2 C 17.80 0.15 1 1124 114 ILE CD1 C 13.90 0.15 1 1125 114 ILE N N 117.69 0.15 1 1126 115 LEU H H 7.62 0.02 1 1127 115 LEU HA H 4.04 0.02 1 1128 115 LEU HB2 H 1.16 0.02 2 1129 115 LEU HB3 H 1.20 0.02 2 1130 115 LEU HG H 1.32 0.02 1 1131 115 LEU HD1 H 0.58 0.02 2 1132 115 LEU HD2 H 0.55 0.02 2 1133 115 LEU C C 178.96 0.15 1 1134 115 LEU CA C 56.70 0.15 1 1135 115 LEU CB C 41.60 0.15 1 1136 115 LEU CG C 27.40 0.15 1 1137 115 LEU CD1 C 23.30 0.15 1 1138 115 LEU CD2 C 24.60 0.15 1 1139 115 LEU N N 118.59 0.15 1 1140 116 MET H H 7.70 0.02 1 1141 116 MET HA H 4.21 0.02 1 1142 116 MET HB2 H 2.27 0.02 2 1143 116 MET HB3 H 2.05 0.02 2 1144 116 MET C C 177.66 0.15 1 1145 116 MET CA C 57.30 0.15 1 1146 116 MET CB C 32.80 0.15 1 1147 116 MET N N 117.99 0.15 1 1148 117 GLY H H 7.85 0.02 1 1149 117 GLY HA2 H 3.96 0.02 2 1150 117 GLY HA3 H 3.92 0.02 2 1151 117 GLY C C 175.46 0.15 1 1152 117 GLY CA C 46.40 0.15 1 1153 117 GLY N N 107.19 0.15 1 1154 118 SER H H 7.94 0.02 1 1155 118 SER HA H 4.38 0.02 1 1156 118 SER HB2 H 4.21 0.02 2 1157 118 SER HB3 H 4.02 0.02 2 1158 118 SER C C 176.16 0.15 1 1159 118 SER CA C 59.80 0.15 1 1160 118 SER CB C 63.40 0.15 1 1161 118 SER N N 115.69 0.15 1 1162 119 THR H H 7.98 0.02 1 1163 119 THR HA H 4.25 0.05 1 1164 119 THR HB H 4.21 0.03 1 1165 119 THR HG2 H 1.22 0.02 1 1166 119 THR C C 175.66 0.15 1 1167 119 THR CA C 64.00 0.17 1 1168 119 THR CB C 69.10 0.15 1 1169 119 THR CG2 C 21.60 0.15 1 1170 119 THR N N 115.69 0.15 1 1171 120 LEU H H 7.92 0.02 1 1172 120 LEU HA H 4.26 0.02 1 1173 120 LEU HB2 H 1.76 0.02 2 1174 120 LEU HB3 H 1.67 0.02 2 1175 120 LEU HD1 H 0.96 0.03 2 1176 120 LEU HD2 H 0.88 0.02 2 1177 120 LEU C C 178.16 0.15 1 1178 120 LEU CA C 56.20 0.15 1 1179 120 LEU CB C 41.90 0.15 1 1180 120 LEU CG C 26.90 0.15 1 1181 120 LEU CD1 C 24.90 0.15 1 1182 120 LEU CD2 C 23.20 0.15 1 1183 120 LEU N N 121.99 0.15 1 1184 121 ARG H H 7.83 0.02 1 1185 121 ARG HA H 4.26 0.02 1 1186 121 ARG HB2 H 1.88 0.02 1 1187 121 ARG HB3 H 1.88 0.02 1 1188 121 ARG HG2 H 1.58 0.02 1 1189 121 ARG HG3 H 1.58 0.02 1 1190 121 ARG HD2 H 3.28 0.02 1 1191 121 ARG HD3 H 3.28 0.02 1 1192 121 ARG C C 176.96 0.15 1 1193 121 ARG CA C 56.90 0.15 1 1194 121 ARG CB C 30.50 0.15 1 1195 121 ARG CG C 27.30 0.15 1 1196 121 ARG CD C 43.20 0.15 1 1197 121 ARG N N 119.39 0.15 1 1198 122 LYS H H 7.97 0.02 1 1199 122 LYS HA H 4.28 0.02 1 1200 122 LYS HB2 H 1.90 0.02 2 1201 122 LYS HB3 H 1.79 0.02 2 1202 122 LYS HG2 H 1.52 0.02 2 1203 122 LYS HG3 H 1.45 0.02 2 1204 122 LYS HD2 H 1.75 0.02 1 1205 122 LYS HD3 H 1.75 0.02 1 1206 122 LYS HE2 H 3.01 0.02 1 1207 122 LYS HE3 H 3.01 0.02 1 1208 122 LYS C C 176.76 0.15 1 1209 122 LYS CA C 56.60 0.15 1 1210 122 LYS CB C 32.70 0.15 1 1211 122 LYS CG C 24.90 0.15 1 1212 122 LYS CD C 28.90 0.15 1 1213 122 LYS CE C 41.90 0.15 1 1214 122 LYS N N 120.59 0.15 1 1215 123 ARG H H 8.02 0.02 1 1216 123 ARG HA H 4.31 0.02 1 1217 123 ARG HB2 H 1.89 0.05 2 1218 123 ARG HB3 H 1.85 0.02 2 1219 123 ARG HG2 H 1.74 0.02 2 1220 123 ARG HG3 H 1.69 0.02 2 1221 123 ARG HD2 H 3.26 0.02 1 1222 123 ARG HD3 H 3.26 0.02 1 1223 123 ARG C C 176.06 0.15 1 1224 123 ARG CA C 56.20 0.15 1 1225 123 ARG CB C 30.60 0.15 1 1226 123 ARG CG C 27.00 0.15 1 1227 123 ARG CD C 43.30 0.15 1 1228 123 ARG N N 120.99 0.15 1 1229 124 LYS H H 8.16 0.02 1 1230 124 LYS HA H 4.30 0.02 1 1231 124 LYS HB2 H 1.94 0.02 2 1232 124 LYS HB3 H 1.84 0.02 2 1233 124 LYS HG2 H 1.54 0.02 2 1234 124 LYS HG3 H 1.44 0.03 2 1235 124 LYS HD2 H 1.91 0.02 2 1236 124 LYS HD3 H 1.76 0.02 2 1237 124 LYS HE2 H 3.13 0.02 2 1238 124 LYS HE3 H 3.09 0.02 2 1239 124 LYS C C 176.16 0.15 1 1240 124 LYS CA C 56.20 0.15 1 1241 124 LYS CB C 32.80 0.15 1 1242 124 LYS CG C 24.60 0.15 1 1243 124 LYS CD C 28.80 0.15 1 1244 124 LYS CE C 41.80 0.15 1 1245 124 LYS N N 121.99 0.15 1 1246 125 MET H H 8.21 0.02 1 1247 125 MET HA H 4.47 0.03 1 1248 125 MET HB2 H 2.05 0.02 2 1249 125 MET HB3 H 1.94 0.02 2 1250 125 MET C C 174.86 0.15 1 1251 125 MET CA C 55.40 0.15 1 1252 125 MET CB C 33.00 0.15 1 1253 125 MET N N 121.69 0.15 1 1254 126 TYR H H 7.56 0.02 1 1255 126 TYR HA H 4.43 0.04 1 1256 126 TYR HB2 H 3.11 0.03 2 1257 126 TYR HB3 H 2.90 0.04 2 1258 126 TYR CA C 58.90 0.15 1 1259 126 TYR CB C 39.30 0.15 1 1260 126 TYR N N 124.89 0.15 1 stop_ save_