data_4263 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; dNumb PTB Domain Complexed with a Phosphotyrosine Peptide, NMR, Ensemble of Structures. ; _BMRB_accession_number 4263 _BMRB_flat_file_name bmr4263.str _Entry_type original _Submission_date 1998-10-30 _Accession_date 1998-10-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zwahlen C. . . 2 Li S. C. . 3 Vincent S. J.F. . 4 Mcglade C. J. . 5 Kay L. E. . 6 Pawson T. . . 7 Forman-Kay J. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 916 "13C chemical shifts" 638 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 1999-10-05 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Li, S. C., Zwahlen, C., Vincent, S. J., McGlade, C. J., Kay, L. E., Pawson, T., and Forman-Kay, J. D., "Structure of a Numb PTB Domain-peptide Complex Suggests a Basis for Diverse Binding Specificity," Nat. Struct. Biol. 5, 1075-1083 (1998). ; _Citation_title ; Structure of a Numb PTB Domain-peptide Complex: A Basis for Diverse Binding Specificity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99061335 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zwahlen C. . . 2 Li S. C. . 3 Vincent S. J.F. . 4 Mcglade C. J. . 5 Kay L. E. . 6 Pawson T. . . 7 Forman-Kay J. D. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full 'Nature Structural Biology' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1075 _Page_last 1083 _Year 1998 _Details . loop_ _Keyword 'Asymmetric Cell Division' Complex 'Phosphotyrosine Binding Domain (PTB)' 'Signal Transduction' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Li SC, Songyang Z, Vincent SJ, Zwahlen C, Wiley S, Cantley L, Kay LE, Forman-Kay J, Pawson T, "High-affinity binding of the Drosophila Numb phosphotyrosine-binding domain to peptides containing a Gly-Pro-(p)Tyr motif," Proc Natl Acad Sci U S A 1997 Jul 8;94(14):7204-9 ; _Citation_title ; High-affinity binding of the Drosophila Numb phosphotyrosine-binding domain to peptides containing a Gly-Pro-(p)Tyr motif ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 9207069 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li S. C. . 2 Songyang Z. . . 3 Vincent S. J. . 4 Zwahlen C. . . 5 Wiley S. . . 6 Cantley L. . . 7 Kay L. E. . 8 Forman-Kay J. . . 9 Pawson T. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_name_full . _Journal_volume 94 _Journal_issue 14 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 7204 _Page_last 7209 _Year 1997 _Details . save_ ################################## # Molecular system description # ################################## save_dNumb_PTB_complex_GPpY _Saveframe_category molecular_system _Mol_system_name 'PTB domain of Drosophila Numb protein/GPpY_peptide complex' _Abbreviation_common 'dNumb PTB/GPpY complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dNumb_PTB_one $dNumb_PTB GPpY_peptide_one $GPpY_peptide dNumb_PTB_two $dNumb_PTB GPpY_peptide_two $GPpY_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 dNumb_PTB_one 2 GPpY_peptide_one 1 dNumb_PTB_two 2 GPpY_peptide_two stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_dNumb_PTB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PTB domain of Drosophila Numb protein' _Name_variant none _Abbreviation_common 'dNumb PTB' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; GSPGIPDRVPESSKPHQWQA DEEAVRSATCSFSVKYLGCV EVFESRGMQVCEEALKVLRQ SRRRPVRGLLHVSGDGLRVV DDETKGLIVDQTIEKVSFCA PDRNHERGFSYICRDGTTRR WMCHGFLACKDSGERLSHAV GCAFAVCLERKQRRTRAAAS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 GLY 5 ILE 6 PRO 7 ASP 8 ARG 9 VAL 10 PRO 11 GLU 12 SER 13 SER 14 LYS 15 PRO 16 HIS 17 GLN 18 TRP 19 GLN 20 ALA 21 ASP 22 GLU 23 GLU 24 ALA 25 VAL 26 ARG 27 SER 28 ALA 29 THR 30 CYS 31 SER 32 PHE 33 SER 34 VAL 35 LYS 36 TYR 37 LEU 38 GLY 39 CYS 40 VAL 41 GLU 42 VAL 43 PHE 44 GLU 45 SER 46 ARG 47 GLY 48 MET 49 GLN 50 VAL 51 CYS 52 GLU 53 GLU 54 ALA 55 LEU 56 LYS 57 VAL 58 LEU 59 ARG 60 GLN 61 SER 62 ARG 63 ARG 64 ARG 65 PRO 66 VAL 67 ARG 68 GLY 69 LEU 70 LEU 71 HIS 72 VAL 73 SER 74 GLY 75 ASP 76 GLY 77 LEU 78 ARG 79 VAL 80 VAL 81 ASP 82 ASP 83 GLU 84 THR 85 LYS 86 GLY 87 LEU 88 ILE 89 VAL 90 ASP 91 GLN 92 THR 93 ILE 94 GLU 95 LYS 96 VAL 97 SER 98 PHE 99 CYS 100 ALA 101 PRO 102 ASP 103 ARG 104 ASN 105 HIS 106 GLU 107 ARG 108 GLY 109 PHE 110 SER 111 TYR 112 ILE 113 CYS 114 ARG 115 ASP 116 GLY 117 THR 118 THR 119 ARG 120 ARG 121 TRP 122 MET 123 CYS 124 HIS 125 GLY 126 PHE 127 LEU 128 ALA 129 CYS 130 LYS 131 ASP 132 SER 133 GLY 134 GLU 135 ARG 136 LEU 137 SER 138 HIS 139 ALA 140 VAL 141 GLY 142 CYS 143 ALA 144 PHE 145 ALA 146 VAL 147 CYS 148 LEU 149 GLU 150 ARG 151 LYS 152 GLN 153 ARG 154 ARG 155 THR 156 ARG 157 ALA 158 ALA 159 ALA 160 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4683 "dNumb PTB" 100.00 171 100.00 100.00 6.57e-112 PDB 1DDM "Solution Structure Of The Numb Ptb Domain Complexed To A Nak Peptide" 84.38 135 100.00 100.00 6.79e-93 PDB 2NMB "Dnumb Ptb Domain Complexed With A Phosphotyrosine Peptide, Nmr, Ensemble Of Structures" 100.00 160 100.00 100.00 4.36e-112 GB AAA28730 "numb peptide (put.); putative [Drosophila melanogaster]" 93.75 556 98.67 99.33 1.14e-102 GB AAF52776 "numb, isoform A [Drosophila melanogaster]" 93.75 556 98.67 99.33 1.32e-102 GB AAK93152 "LD25907p [Drosophila melanogaster]" 68.13 458 98.17 99.08 4.18e-71 GB AAN10693 "numb, isoform B [Drosophila melanogaster]" 93.75 515 98.67 99.33 5.13e-103 GB ACL68752 "RE15808p [Drosophila melanogaster]" 93.75 556 98.67 99.33 1.32e-102 REF NP_001260291 "numb, isoform D [Drosophila melanogaster]" 93.75 556 98.67 99.33 1.32e-102 REF NP_523523 "numb, isoform A [Drosophila melanogaster]" 93.75 556 98.67 99.33 1.32e-102 REF NP_723460 "numb, isoform B [Drosophila melanogaster]" 93.75 515 98.67 99.33 5.13e-103 REF XP_001357245 "GA17683 [Drosophila pseudoobscura pseudoobscura]" 93.75 559 98.67 99.33 7.75e-103 REF XP_001964877 "GF22745 [Drosophila ananassae]" 93.75 556 98.00 98.67 7.73e-102 SP P16554 "RecName: Full=Protein numb" 93.75 556 98.67 99.33 1.32e-102 stop_ save_ save_GPpY_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'GPpY peptide' _Name_variant 'PTR, GPpY-containing peptide, where p(Y) = Phosphorylated Tyrosine' _Abbreviation_common 'GPpY peptide' _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 7 _Mol_residue_sequence AYIGPXL loop_ _Residue_seq_code _Residue_label 1 ALA 2 TYR 3 ILE 4 GLY 5 PRO 6 PTR 7 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 15:53:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P 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 SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $dNumb_PTB 'Fruit Fly' 7227 Eukaryota Metazoa Drosophila melanogaster numb 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 $dNumb_PTB 'recombinant technology' 'Escherichia coli' . . 'BL21 DE3' . $GPpY_peptide chemically_synthesized . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dNumb_PTB 1.2 mM '[U-100% 13C; U-100% 15N]' $GPpY_peptide 1.2 mM ; [99% 12C; 99% 14N]-pY, ALA [100% 13C, 100% 15N]-TYR, ILE, GLY, PRO, LEU ; stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'NMR data processing' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Task 'Data analysis, Peak picking, Semi-automated assignment' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.158 loop_ _Task 'Structure calculation' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Task 'Structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details ; HNCACB CBCACONNH HAHBCBCACONNH CCCTOCSYCONNH HCCTOCSYCONNH HCCHTOCSY N-NOESY HSQC CN-NOESY C-HSQC-NOESY VAL-CB-NOESY, HALF-FILTER-NOESY FILTER-NOESY FILTER-TOCSY ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.22 0.02 n/a pH 6.0 0.1 n/a pressure 1 . bar temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio H2O H 1 protons ppm 4.730 internal direct cylindrical internal parallel_to_Bo 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_set_1 _Mol_system_component_name dNumb_PTB_one _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 PRO HA H 4.45 0.05 1 2 . 3 PRO HB2 H 1.98 0.05 2 3 . 3 PRO HB3 H 2.32 0.05 2 4 . 3 PRO HG2 H 2.07 0.05 1 5 . 3 PRO HG3 H 2.07 0.05 1 6 . 3 PRO HD2 H 3.76 0.05 2 7 . 3 PRO HD3 H 3.86 0.05 2 8 . 3 PRO C C 177.14 0.1 1 9 . 3 PRO CA C 63.42 0.1 1 10 . 3 PRO CB C 31.81 0.1 1 11 . 3 PRO CG C 27.20 0.1 1 12 . 3 PRO CD C 50.54 0.1 1 13 . 4 GLY H H 8.43 0.05 1 14 . 4 GLY HA2 H 3.93 0.05 1 15 . 4 GLY HA3 H 3.93 0.05 1 16 . 4 GLY C C 173.39 0.1 1 17 . 4 GLY CA C 44.88 0.1 1 18 . 4 GLY N N 109.73 0.1 1 19 . 5 ILE H H 7.94 0.05 1 20 . 5 ILE HA H 4.51 0.05 1 21 . 5 ILE HB H 1.88 0.05 1 22 . 5 ILE HG12 H 1.48 0.05 2 23 . 5 ILE HG13 H 1.16 0.05 2 24 . 5 ILE HG2 H 0.97 0.05 1 25 . 5 ILE HD1 H 0.88 0.05 1 26 . 5 ILE C C 174.29 0.1 1 27 . 5 ILE CA C 58.23 0.1 1 28 . 5 ILE CB C 38.46 0.1 1 29 . 5 ILE CG1 C 26.72 0.1 1 30 . 5 ILE CG2 C 16.96 0.1 1 31 . 5 ILE CD1 C 12.51 0.1 1 32 . 5 ILE N N 121.82 0.1 1 33 . 6 PRO HA H 4.44 0.05 1 34 . 6 PRO HB2 H 2.30 0.05 2 35 . 6 PRO HB3 H 1.91 0.05 2 36 . 6 PRO HG2 H 1.93 0.05 2 37 . 6 PRO HG3 H 2.06 0.05 2 38 . 6 PRO HD2 H 3.70 0.05 2 39 . 6 PRO HD3 H 3.87 0.05 2 40 . 6 PRO C C 176.30 0.1 1 41 . 6 PRO CA C 62.94 0.1 1 42 . 6 PRO CB C 31.99 0.1 1 43 . 6 PRO CG C 27.11 0.1 1 44 . 6 PRO CD C 50.75 0.1 1 45 . 7 ASP H H 8.34 0.05 1 46 . 7 ASP HA H 4.55 0.05 1 47 . 7 ASP HB2 H 2.69 0.05 2 48 . 7 ASP HB3 H 2.61 0.05 2 49 . 7 ASP C C 175.78 0.1 1 50 . 7 ASP CA C 54.28 0.1 1 51 . 7 ASP CB C 40.99 0.1 1 52 . 7 ASP N N 120.76 0.1 1 53 . 8 ARG H H 8.15 0.05 1 54 . 8 ARG HA H 4.38 0.05 1 55 . 8 ARG HB2 H 1.76 0.05 2 56 . 8 ARG HB3 H 1.83 0.05 2 57 . 8 ARG HG2 H 1.61 0.05 1 58 . 8 ARG HG3 H 1.61 0.05 1 59 . 8 ARG HD2 H 3.20 0.05 1 60 . 8 ARG HD3 H 3.20 0.05 1 61 . 8 ARG C C 175.68 0.1 1 62 . 8 ARG CA C 55.49 0.1 1 63 . 8 ARG CB C 30.88 0.1 1 64 . 8 ARG CG C 26.79 0.1 1 65 . 8 ARG CD C 43.13 0.1 1 66 . 8 ARG N N 120.97 0.1 1 67 . 9 VAL H H 8.26 0.05 1 68 . 9 VAL HA H 4.40 0.05 1 69 . 9 VAL HB H 2.11 0.05 1 70 . 9 VAL HG1 H 0.99 0.05 2 71 . 9 VAL HG2 H 0.96 0.05 2 72 . 9 VAL CA C 59.75 0.1 1 73 . 9 VAL CB C 32.26 0.1 1 74 . 9 VAL CG1 C 20.89 0.1 2 75 . 9 VAL CG2 C 20.24 0.1 2 76 . 9 VAL N N 123.52 0.1 1 77 . 10 PRO HA H 4.41 0.05 1 78 . 10 PRO HB2 H 1.94 0.05 2 79 . 10 PRO HB3 H 2.32 0.05 2 80 . 10 PRO HG2 H 2.02 0.05 1 81 . 10 PRO HG3 H 2.02 0.05 1 82 . 10 PRO HD2 H 3.89 0.05 2 83 . 10 PRO HD3 H 3.68 0.05 2 84 . 10 PRO C C 176.85 0.1 1 85 . 10 PRO CA C 62.96 0.1 1 86 . 10 PRO CB C 31.97 0.1 1 87 . 10 PRO CG C 27.30 0.1 1 88 . 10 PRO CD C 50.75 0.1 1 89 . 11 GLU H H 8.60 0.05 1 90 . 11 GLU HA H 4.22 0.05 1 91 . 11 GLU HB2 H 2.07 0.05 2 92 . 11 GLU HB3 H 2.00 0.05 2 93 . 11 GLU HG2 H 2.32 0.05 1 94 . 11 GLU HG3 H 2.32 0.05 1 95 . 11 GLU C C 176.64 0.1 1 96 . 11 GLU CA C 56.88 0.1 1 97 . 11 GLU CB C 29.85 0.1 1 98 . 11 GLU CG C 36.08 0.1 1 99 . 11 GLU N N 122.03 0.1 1 100 . 12 SER H H 8.32 0.05 1 101 . 12 SER HA H 4.44 0.05 1 102 . 12 SER HB2 H 3.87 0.05 2 103 . 12 SER HB3 H 3.93 0.05 2 104 . 12 SER C C 174.38 0.1 1 105 . 12 SER CA C 58.13 0.1 1 106 . 12 SER CB C 63.50 0.1 1 107 . 12 SER N N 116.30 0.1 1 108 . 13 SER H H 8.25 0.05 1 109 . 13 SER HA H 4.47 0.05 1 110 . 13 SER HB2 H 3.88 0.05 1 111 . 13 SER HB3 H 3.88 0.05 1 112 . 13 SER C C 173.83 0.1 1 113 . 13 SER CA C 58.05 0.1 1 114 . 13 SER CB C 63.59 0.1 1 115 . 13 SER N N 118.00 0.1 1 116 . 14 LYS H H 8.12 0.05 1 117 . 14 LYS HA H 4.43 0.05 1 118 . 14 LYS HB2 H 1.63 0.05 1 119 . 14 LYS HB3 H 1.63 0.05 1 120 . 14 LYS HG2 H 1.31 0.05 2 121 . 14 LYS HG3 H 1.23 0.05 2 122 . 14 LYS HD2 H 1.61 0.05 1 123 . 14 LYS HD3 H 1.61 0.05 1 124 . 14 LYS HE2 H 2.88 0.05 1 125 . 14 LYS HE3 H 2.88 0.05 1 126 . 14 LYS CA C 55.07 0.1 1 127 . 14 LYS CB C 31.93 0.1 1 128 . 14 LYS CG C 24.52 0.1 1 129 . 14 LYS CD C 29.03 0.1 1 130 . 14 LYS CE C 42.02 0.1 1 131 . 14 LYS N N 124.15 0.1 1 132 . 15 PRO HA H 4.21 0.05 1 133 . 15 PRO HB2 H 1.59 0.05 2 134 . 15 PRO HB3 H 2.17 0.05 2 135 . 15 PRO HG2 H 1.77 0.05 1 136 . 15 PRO HG3 H 1.77 0.05 1 137 . 15 PRO HD2 H 3.63 0.05 1 138 . 15 PRO HD3 H 3.63 0.05 1 139 . 15 PRO C C 177.31 0.1 1 140 . 15 PRO CA C 63.21 0.1 1 141 . 15 PRO CB C 31.52 0.1 1 142 . 15 PRO CG C 27.19 0.1 1 143 . 15 PRO CD C 49.87 0.1 1 144 . 16 HIS H H 8.34 0.05 1 145 . 16 HIS HA H 4.38 0.05 1 146 . 16 HIS HB2 H 3.08 0.05 2 147 . 16 HIS HB3 H 3.01 0.05 2 148 . 16 HIS HD2 H 7.14 0.05 1 149 . 16 HIS C C 176.04 0.1 1 150 . 16 HIS CA C 56.92 0.1 1 151 . 16 HIS CB C 29.24 0.1 1 152 . 16 HIS N N 119.91 0.1 1 153 . 17 GLN H H 8.37 0.05 1 154 . 17 GLN HA H 4.06 0.05 1 155 . 17 GLN HB2 H 1.87 0.05 2 156 . 17 GLN HB3 H 1.80 0.05 2 157 . 17 GLN HG2 H 2.05 0.05 2 158 . 17 GLN HG3 H 1.98 0.05 2 159 . 17 GLN HE21 H 7.13 0.05 1 160 . 17 GLN HE22 H 6.81 0.05 1 161 . 17 GLN C C 176.42 0.1 1 162 . 17 GLN CA C 57.46 0.1 1 163 . 17 GLN CB C 28.85 0.1 1 164 . 17 GLN CG C 33.38 0.1 1 165 . 17 GLN N N 121.81 0.1 1 166 . 17 GLN NE2 N 112.36 0.1 1 167 . 18 TRP H H 8.56 0.05 1 168 . 18 TRP HA H 4.75 0.05 1 169 . 18 TRP HB2 H 3.22 0.05 2 170 . 18 TRP HB3 H 3.00 0.05 2 171 . 18 TRP HD1 H 6.96 0.05 1 172 . 18 TRP HE1 H 10.22 0.05 1 173 . 18 TRP HE3 H 6.96 0.05 1 174 . 18 TRP HZ2 H 7.31 0.05 1 175 . 18 TRP C C 177.93 0.1 1 176 . 18 TRP CA C 57.49 0.1 1 177 . 18 TRP CB C 27.93 0.1 1 178 . 18 TRP N N 120.33 0.1 1 179 . 18 TRP NE1 N 128.90 0.1 1 180 . 19 GLN H H 7.97 0.05 1 181 . 19 GLN HA H 4.15 0.05 1 182 . 19 GLN HB2 H 2.10 0.05 2 183 . 19 GLN HB3 H 2.19 0.05 2 184 . 19 GLN HG2 H 2.40 0.05 1 185 . 19 GLN HG3 H 2.40 0.05 1 186 . 19 GLN C C 178.09 0.1 1 187 . 19 GLN CA C 58.90 0.1 1 188 . 19 GLN CB C 28.02 0.1 1 189 . 19 GLN CG C 33.56 0.1 1 190 . 19 GLN N N 121.18 0.1 1 191 . 20 ALA H H 8.37 0.05 1 192 . 20 ALA HA H 4.24 0.05 1 193 . 20 ALA HB H 1.50 0.05 1 194 . 20 ALA C C 180.17 0.1 1 195 . 20 ALA CA C 54.42 0.1 1 196 . 20 ALA CB C 17.84 0.1 1 197 . 20 ALA N N 122.24 0.1 1 198 . 21 ASP H H 8.21 0.05 1 199 . 21 ASP HA H 4.49 0.05 1 200 . 21 ASP HB2 H 2.67 0.05 2 201 . 21 ASP HB3 H 3.00 0.05 2 202 . 21 ASP C C 177.33 0.1 1 203 . 21 ASP CA C 56.10 0.1 1 204 . 21 ASP CB C 39.34 0.1 1 205 . 21 ASP N N 119.69 0.1 1 206 . 22 GLU H H 7.90 0.05 1 207 . 22 GLU HA H 3.87 0.05 1 208 . 22 GLU HB2 H 2.30 0.05 1 209 . 22 GLU HB3 H 2.30 0.05 1 210 . 22 GLU HG2 H 2.21 0.05 1 211 . 22 GLU HG3 H 2.21 0.05 1 212 . 22 GLU C C 178.17 0.1 1 213 . 22 GLU CA C 60.03 0.1 1 214 . 22 GLU CB C 28.71 0.1 1 215 . 22 GLU CG C 36.15 0.1 1 216 . 22 GLU N N 120.33 0.1 1 217 . 23 GLU H H 7.73 0.05 1 218 . 23 GLU HA H 3.98 0.05 1 219 . 23 GLU HB2 H 2.11 0.05 1 220 . 23 GLU HB3 H 2.11 0.05 1 221 . 23 GLU HG2 H 2.37 0.05 1 222 . 23 GLU HG3 H 2.37 0.05 1 223 . 23 GLU C C 178.78 0.1 1 224 . 23 GLU CA C 58.77 0.1 1 225 . 23 GLU CB C 28.87 0.1 1 226 . 23 GLU CG C 35.85 0.1 1 227 . 23 GLU N N 118.21 0.1 1 228 . 24 ALA H H 7.86 0.05 1 229 . 24 ALA HA H 4.08 0.05 1 230 . 24 ALA HB H 1.36 0.05 1 231 . 24 ALA C C 179.32 0.1 1 232 . 24 ALA CA C 54.30 0.1 1 233 . 24 ALA CB C 17.52 0.1 1 234 . 24 ALA N N 123.52 0.1 1 235 . 25 VAL H H 8.57 0.05 1 236 . 25 VAL HA H 3.70 0.05 1 237 . 25 VAL HB H 2.11 0.05 1 238 . 25 VAL HG1 H 0.56 0.05 1 239 . 25 VAL HG2 H 1.00 0.05 1 240 . 25 VAL C C 179.24 0.1 1 241 . 25 VAL CA C 66.26 0.1 1 242 . 25 VAL CB C 31.39 0.1 1 243 . 25 VAL CG1 C 20.20 0.1 1 244 . 25 VAL CG2 C 23.34 0.1 1 245 . 25 VAL N N 121.18 0.1 1 246 . 26 ARG H H 8.08 0.05 1 247 . 26 ARG HA H 3.88 0.05 1 248 . 26 ARG HB2 H 1.86 0.05 2 249 . 26 ARG HB3 H 1.74 0.05 2 250 . 26 ARG HG2 H 1.52 0.05 1 251 . 26 ARG HG3 H 1.52 0.05 1 252 . 26 ARG HD2 H 3.10 0.05 1 253 . 26 ARG HD3 H 3.10 0.05 1 254 . 26 ARG C C 177.69 0.1 1 255 . 26 ARG CA C 60.03 0.1 1 256 . 26 ARG CB C 29.87 0.1 1 257 . 26 ARG CG C 29.76 0.1 1 258 . 26 ARG CD C 42.72 0.1 1 259 . 26 ARG N N 119.03 0.1 1 260 . 27 SER H H 8.02 0.05 1 261 . 27 SER HA H 4.48 0.05 1 262 . 27 SER HB2 H 3.93 0.05 2 263 . 27 SER HB3 H 3.87 0.05 2 264 . 27 SER C C 172.81 0.1 1 265 . 27 SER CA C 58.05 0.1 1 266 . 27 SER CB C 63.59 0.1 1 267 . 27 SER N N 112.48 0.1 1 268 . 28 ALA H H 8.12 0.05 1 269 . 28 ALA HA H 4.16 0.05 1 270 . 28 ALA HB H 1.54 0.05 1 271 . 28 ALA C C 176.20 0.1 1 272 . 28 ALA CA C 53.12 0.1 1 273 . 28 ALA CB C 16.83 0.1 1 274 . 28 ALA N N 124.15 0.1 1 275 . 29 THR H H 8.59 0.05 1 276 . 29 THR HA H 4.53 0.05 1 277 . 29 THR HB H 4.34 0.05 1 278 . 29 THR HG2 H 1.06 0.05 1 279 . 29 THR C C 173.61 0.1 1 280 . 29 THR CA C 60.74 0.1 1 281 . 29 THR CB C 69.57 0.1 1 282 . 29 THR CG2 C 21.31 0.1 1 283 . 29 THR N N 108.03 0.1 1 284 . 30 CYS H H 7.45 0.05 1 285 . 30 CYS HA H 4.22 0.05 1 286 . 30 CYS HB2 H 2.20 0.05 2 287 . 30 CYS HB3 H 3.08 0.05 2 288 . 30 CYS C C 173.00 0.1 1 289 . 30 CYS CA C 58.34 0.1 1 290 . 30 CYS CB C 27.39 0.1 1 291 . 30 CYS N N 124.15 0.1 1 292 . 31 SER H H 8.00 0.05 1 293 . 31 SER HA H 5.43 0.05 1 294 . 31 SER HB2 H 3.42 0.05 2 295 . 31 SER HB3 H 3.03 0.05 2 296 . 31 SER C C 172.07 0.1 1 297 . 31 SER CA C 56.49 0.1 1 298 . 31 SER CB C 65.51 0.1 1 299 . 31 SER N N 124.58 0.1 1 300 . 32 PHE H H 8.58 0.05 1 301 . 32 PHE HA H 5.02 0.05 1 302 . 32 PHE HB2 H 2.33 0.05 2 303 . 32 PHE HB3 H 2.91 0.05 2 304 . 32 PHE HD1 H 6.94 0.05 1 305 . 32 PHE HD2 H 6.94 0.05 1 306 . 32 PHE HE1 H 6.95 0.05 1 307 . 32 PHE HE2 H 6.95 0.05 1 308 . 32 PHE C C 175.29 0.1 1 309 . 32 PHE CA C 55.51 0.1 1 310 . 32 PHE CB C 43.86 0.1 1 311 . 32 PHE N N 116.30 0.1 1 312 . 33 SER H H 9.37 0.05 1 313 . 33 SER HA H 4.95 0.05 1 314 . 33 SER HB2 H 3.97 0.05 1 315 . 33 SER HB3 H 3.97 0.05 1 316 . 33 SER C C 175.67 0.1 1 317 . 33 SER CA C 58.88 0.1 1 318 . 33 SER CB C 62.85 0.1 1 319 . 33 SER N N 119.70 0.1 1 320 . 34 VAL H H 9.18 0.05 1 321 . 34 VAL HA H 5.46 0.05 1 322 . 34 VAL HB H 2.38 0.05 1 323 . 34 VAL HG1 H 0.93 0.05 1 324 . 34 VAL HG2 H 0.93 0.05 1 325 . 34 VAL C C 174.52 0.1 1 326 . 34 VAL CA C 60.06 0.1 1 327 . 34 VAL CB C 37.85 0.1 1 328 . 34 VAL CG1 C 22.16 0.1 1 329 . 34 VAL CG2 C 17.69 0.1 1 330 . 34 VAL N N 120.76 0.1 1 331 . 35 LYS H H 9.16 0.05 1 332 . 35 LYS HA H 4.99 0.05 1 333 . 35 LYS HB2 H 1.86 0.05 2 334 . 35 LYS HB3 H 1.45 0.05 2 335 . 35 LYS HG2 H 1.22 0.05 1 336 . 35 LYS HG3 H 1.22 0.05 1 337 . 35 LYS HD2 H 1.61 0.05 1 338 . 35 LYS HD3 H 1.61 0.05 1 339 . 35 LYS C C 175.60 0.1 1 340 . 35 LYS CA C 55.37 0.1 1 341 . 35 LYS CB C 33.58 0.1 1 342 . 35 LYS CG C 25.77 0.1 1 343 . 35 LYS CD C 29.65 0.1 1 344 . 35 LYS N N 119.06 0.1 1 345 . 36 TYR H H 9.67 0.05 1 346 . 36 TYR HA H 4.75 0.05 1 347 . 36 TYR HB2 H 2.77 0.05 2 348 . 36 TYR HB3 H 2.87 0.05 2 349 . 36 TYR HD1 H 6.43 0.05 1 350 . 36 TYR HD2 H 6.43 0.05 1 351 . 36 TYR HE1 H 6.59 0.05 1 352 . 36 TYR HE2 H 6.59 0.05 1 353 . 36 TYR C C 175.28 0.1 1 354 . 36 TYR CA C 56.06 0.1 1 355 . 36 TYR CB C 38.60 0.1 1 356 . 36 TYR N N 125.00 0.1 1 357 . 37 LEU H H 8.35 0.05 1 358 . 37 LEU HA H 3.99 0.05 1 359 . 37 LEU HB2 H 1.34 0.05 1 360 . 37 LEU HB3 H 1.34 0.05 1 361 . 37 LEU HG H 1.01 0.05 1 362 . 37 LEU HD1 H 0.56 0.05 1 363 . 37 LEU HD2 H 0.62 0.05 1 364 . 37 LEU C C 175.14 0.1 1 365 . 37 LEU CA C 54.42 0.1 1 366 . 37 LEU CB C 42.47 0.1 1 367 . 37 LEU CG C 21.83 0.1 1 368 . 37 LEU CD1 C 25.63 0.1 1 369 . 37 LEU CD2 C 21.45 0.1 1 370 . 37 LEU N N 127.55 0.1 1 371 . 38 GLY H H 5.12 0.05 1 372 . 38 GLY HA2 H 2.83 0.05 2 373 . 38 GLY HA3 H 4.11 0.05 2 374 . 38 GLY C C 169.95 0.1 1 375 . 38 GLY CA C 43.17 0.1 1 376 . 38 GLY N N 102.94 0.1 1 377 . 39 CYS H H 7.90 0.05 1 378 . 39 CYS HA H 5.77 0.05 1 379 . 39 CYS HB2 H 1.65 0.05 2 380 . 39 CYS HB3 H 1.57 0.05 2 381 . 39 CYS C C 173.13 0.1 1 382 . 39 CYS CA C 52.99 0.1 1 383 . 39 CYS CB C 30.33 0.1 1 384 . 39 CYS N N 111.00 0.1 1 385 . 40 VAL H H 8.35 0.05 1 386 . 40 VAL HA H 4.38 0.05 1 387 . 40 VAL HB H 1.95 0.05 1 388 . 40 VAL HG1 H 0.78 0.05 1 389 . 40 VAL HG2 H 0.89 0.05 1 390 . 40 VAL C C 172.40 0.1 1 391 . 40 VAL CA C 58.87 0.1 1 392 . 40 VAL CB C 35.62 0.1 1 393 . 40 VAL CG1 C 20.46 0.1 1 394 . 40 VAL CG2 C 20.09 0.1 1 395 . 40 VAL N N 117.79 0.1 1 396 . 41 GLU H H 8.41 0.05 1 397 . 41 GLU HA H 5.02 0.05 1 398 . 41 GLU HB2 H 1.71 0.05 1 399 . 41 GLU HB3 H 1.71 0.05 1 400 . 41 GLU C C 175.98 0.1 1 401 . 41 GLU CA C 56.60 0.1 1 402 . 41 GLU CB C 29.22 0.1 1 403 . 41 GLU CG C 35.85 0.1 1 404 . 41 GLU N N 127.97 0.1 1 405 . 42 VAL H H 8.27 0.05 1 406 . 42 VAL HA H 4.41 0.05 1 407 . 42 VAL HB H 2.22 0.05 1 408 . 42 VAL HG1 H 0.79 0.05 1 409 . 42 VAL HG2 H 0.67 0.05 1 410 . 42 VAL C C 174.82 0.1 1 411 . 42 VAL CA C 58.30 0.1 1 412 . 42 VAL CB C 34.98 0.1 1 413 . 42 VAL CG1 C 23.59 0.1 1 414 . 42 VAL CG2 C 18.62 0.1 1 415 . 42 VAL N N 118.42 0.1 1 416 . 43 PHE H H 8.71 0.05 1 417 . 43 PHE HA H 4.88 0.05 1 418 . 43 PHE HB2 H 3.58 0.05 2 419 . 43 PHE HB3 H 2.76 0.05 2 420 . 43 PHE HD1 H 7.32 0.05 1 421 . 43 PHE HD2 H 7.32 0.05 1 422 . 43 PHE HE1 H 7.32 0.05 1 423 . 43 PHE HE2 H 7.32 0.05 1 424 . 43 PHE C C 174.68 0.1 1 425 . 43 PHE CA C 58.02 0.1 1 426 . 43 PHE CB C 39.32 0.1 1 427 . 43 PHE N N 116.09 0.1 1 428 . 44 GLU H H 7.18 0.05 1 429 . 44 GLU HA H 4.29 0.05 1 430 . 44 GLU HB2 H 2.04 0.05 2 431 . 44 GLU HB3 H 1.63 0.05 2 432 . 44 GLU HG2 H 2.20 0.05 1 433 . 44 GLU HG3 H 2.20 0.05 1 434 . 44 GLU C C 173.06 0.1 1 435 . 44 GLU CA C 53.99 0.1 1 436 . 44 GLU CB C 34.11 0.1 1 437 . 44 GLU CG C 36.17 0.1 1 438 . 44 GLU N N 117.79 0.1 1 439 . 45 SER H H 7.58 0.05 1 440 . 45 SER HA H 2.98 0.05 1 441 . 45 SER HB2 H 1.48 0.05 2 442 . 45 SER HB3 H 2.86 0.05 2 443 . 45 SER C C 173.43 0.1 1 444 . 45 SER CA C 57.68 0.1 1 445 . 45 SER CB C 63.03 0.1 1 446 . 45 SER N N 110.15 0.1 1 447 . 46 ARG H H 6.83 0.05 1 448 . 46 ARG HA H 3.56 0.05 1 449 . 46 ARG HB2 H 1.42 0.05 2 450 . 46 ARG HB3 H 1.06 0.05 2 451 . 46 ARG HG2 H 1.33 0.05 1 452 . 46 ARG HG3 H 1.33 0.05 1 453 . 46 ARG HD2 H 3.04 0.05 1 454 . 46 ARG HD3 H 3.04 0.05 1 455 . 46 ARG C C 173.17 0.1 1 456 . 46 ARG CA C 53.66 0.1 1 457 . 46 ARG CB C 33.67 0.1 1 458 . 46 ARG CG C 25.20 0.1 1 459 . 46 ARG CD C 43.78 0.1 1 460 . 46 ARG N N 114.39 0.1 1 461 . 47 GLY H H 3.15 0.05 1 462 . 47 GLY HA2 H 4.28 0.05 2 463 . 47 GLY HA3 H 3.31 0.05 2 464 . 47 GLY C C 173.48 0.1 1 465 . 47 GLY CA C 44.41 0.1 1 466 . 47 GLY N N 103.79 0.1 1 467 . 48 MET H H 9.10 0.05 1 468 . 48 MET HA H 4.03 0.05 1 469 . 48 MET HB2 H 2.16 0.05 2 470 . 48 MET HB3 H 2.11 0.05 2 471 . 48 MET HG2 H 2.87 0.05 2 472 . 48 MET HG3 H 2.66 0.05 2 473 . 48 MET HE H 2.21 0.05 1 474 . 48 MET CA C 59.92 0.1 1 475 . 48 MET CB C 32.59 0.1 1 476 . 48 MET CG C 32.80 0.1 1 477 . 48 MET CE C 17.04 0.1 1 478 . 48 MET N N 128.18 0.1 1 479 . 49 GLN H H 8.84 0.05 1 480 . 49 GLN HA H 4.16 0.05 1 481 . 49 GLN HB2 H 2.43 0.05 2 482 . 49 GLN HB3 H 2.07 0.05 2 483 . 49 GLN HG2 H 2.46 0.05 1 484 . 49 GLN HG3 H 2.46 0.05 1 485 . 49 GLN C C 177.49 0.1 1 486 . 49 GLN CA C 58.77 0.1 1 487 . 49 GLN CB C 27.37 0.1 1 488 . 49 GLN CG C 33.89 0.1 1 489 . 49 GLN N N 118.42 0.1 1 490 . 50 VAL H H 6.86 0.05 1 491 . 50 VAL HA H 3.61 0.05 1 492 . 50 VAL HB H 1.96 0.05 1 493 . 50 VAL HG1 H 0.81 0.05 1 494 . 50 VAL HG2 H 0.85 0.05 1 495 . 50 VAL C C 178.84 0.1 1 496 . 50 VAL CA C 65.21 0.1 1 497 . 50 VAL CB C 31.17 0.1 1 498 . 50 VAL CG1 C 20.79 0.1 1 499 . 50 VAL CG2 C 22.31 0.1 1 500 . 50 VAL N N 120.12 0.1 1 501 . 51 CYS H H 7.12 0.05 1 502 . 51 CYS HA H 4.18 0.05 1 503 . 51 CYS HB2 H 3.00 0.05 2 504 . 51 CYS HB3 H 3.16 0.05 2 505 . 51 CYS C C 176.19 0.1 1 506 . 51 CYS CA C 63.35 0.1 1 507 . 51 CYS CB C 27.09 0.1 1 508 . 51 CYS N N 118.63 0.1 1 509 . 52 GLU H H 8.45 0.05 1 510 . 52 GLU HA H 3.87 0.05 1 511 . 52 GLU HB2 H 1.97 0.05 1 512 . 52 GLU HB3 H 1.97 0.05 1 513 . 52 GLU HG2 H 2.55 0.05 2 514 . 52 GLU HG3 H 2.50 0.05 2 515 . 52 GLU C C 180.10 0.1 1 516 . 52 GLU CA C 59.46 0.1 1 517 . 52 GLU CB C 29.22 0.1 1 518 . 52 GLU CG C 36.89 0.1 1 519 . 52 GLU N N 119.69 0.1 1 520 . 53 GLU H H 8.18 0.05 1 521 . 53 GLU HA H 4.04 0.05 1 522 . 53 GLU HB2 H 2.11 0.05 1 523 . 53 GLU HB3 H 2.11 0.05 1 524 . 53 GLU HG2 H 2.43 0.05 2 525 . 53 GLU HG3 H 2.38 0.05 2 526 . 53 GLU C C 178.46 0.1 1 527 . 53 GLU CA C 58.66 0.1 1 528 . 53 GLU CB C 28.78 0.1 1 529 . 53 GLU CG C 35.96 0.1 1 530 . 53 GLU N N 119.69 0.1 1 531 . 54 ALA H H 7.62 0.05 1 532 . 54 ALA HA H 4.02 0.05 1 533 . 54 ALA HB H 1.32 0.05 1 534 . 54 ALA C C 179.32 0.1 1 535 . 54 ALA CA C 54.75 0.1 1 536 . 54 ALA CB C 18.70 0.1 1 537 . 54 ALA N N 123.30 0.1 1 538 . 55 LEU H H 8.52 0.05 1 539 . 55 LEU HA H 3.80 0.05 1 540 . 55 LEU HB2 H 1.51 0.05 2 541 . 55 LEU HB3 H 1.77 0.05 2 542 . 55 LEU HG H 1.53 0.05 1 543 . 55 LEU HD1 H 0.87 0.05 1 544 . 55 LEU HD2 H 0.84 0.05 1 545 . 55 LEU C C 178.72 0.1 1 546 . 55 LEU CA C 57.88 0.1 1 547 . 55 LEU CB C 41.23 0.1 1 548 . 55 LEU CG C 27.86 0.1 1 549 . 55 LEU CD1 C 25.17 0.1 1 550 . 55 LEU CD2 C 25.05 0.1 1 551 . 55 LEU N N 118.64 0.1 1 552 . 56 LYS H H 7.55 0.05 1 553 . 56 LYS HA H 3.86 0.05 1 554 . 56 LYS HB2 H 1.94 0.05 1 555 . 56 LYS HB3 H 1.94 0.05 1 556 . 56 LYS HG2 H 1.32 0.05 1 557 . 56 LYS HG3 H 1.32 0.05 1 558 . 56 LYS HD2 H 1.61 0.05 2 559 . 56 LYS HD3 H 1.69 0.05 2 560 . 56 LYS HE2 H 2.88 0.05 2 561 . 56 LYS HE3 H 2.94 0.05 2 562 . 56 LYS C C 179.06 0.1 1 563 . 56 LYS CA C 60.15 0.1 1 564 . 56 LYS CB C 32.09 0.1 1 565 . 56 LYS CG C 25.04 0.1 1 566 . 56 LYS CD C 29.55 0.1 1 567 . 56 LYS CE C 41.72 0.1 1 568 . 56 LYS N N 118.84 0.1 1 569 . 57 VAL H H 7.44 0.05 1 570 . 57 VAL HA H 3.65 0.05 1 571 . 57 VAL HB H 2.28 0.05 1 572 . 57 VAL HG1 H 0.92 0.05 1 573 . 57 VAL HG2 H 1.07 0.05 1 574 . 57 VAL C C 179.89 0.1 1 575 . 57 VAL CA C 65.87 0.1 1 576 . 57 VAL CB C 31.28 0.1 1 577 . 57 VAL CG1 C 21.14 0.1 1 578 . 57 VAL CG2 C 22.38 0.1 1 579 . 57 VAL N N 119.27 0.1 1 580 . 58 LEU H H 8.55 0.05 1 581 . 58 LEU HA H 3.84 0.05 1 582 . 58 LEU HB2 H 1.06 0.05 1 583 . 58 LEU HB3 H 1.06 0.05 1 584 . 58 LEU HG H 0.73 0.05 1 585 . 58 LEU HD1 H 0.47 0.05 1 586 . 58 LEU HD2 H 0.40 0.05 1 587 . 58 LEU C C 179.99 0.1 1 588 . 58 LEU CA C 57.55 0.1 1 589 . 58 LEU CB C 42.05 0.1 1 590 . 58 LEU CG C 25.09 0.1 1 591 . 58 LEU CD1 C 25.55 0.1 1 592 . 58 LEU CD2 C 22.74 0.1 1 593 . 58 LEU N N 122.03 0.1 1 594 . 59 ARG H H 8.45 0.05 1 595 . 59 ARG HA H 4.00 0.05 1 596 . 59 ARG HB2 H 1.87 0.05 1 597 . 59 ARG HB3 H 1.87 0.05 1 598 . 59 ARG HG2 H 1.44 0.05 1 599 . 59 ARG HG3 H 1.44 0.05 1 600 . 59 ARG HD2 H 3.08 0.05 2 601 . 59 ARG HD3 H 3.01 0.05 2 602 . 59 ARG C C 177.19 0.1 1 603 . 59 ARG CA C 58.85 0.1 1 604 . 59 ARG CB C 30.42 0.1 1 605 . 59 ARG CG C 29.29 0.1 1 606 . 59 ARG CD C 43.56 0.1 1 607 . 59 ARG N N 118.21 0.1 1 608 . 60 GLN H H 7.52 0.05 1 609 . 60 GLN HA H 4.36 0.05 1 610 . 60 GLN HB2 H 2.12 0.05 2 611 . 60 GLN HB3 H 2.23 0.05 2 612 . 60 GLN HG2 H 2.42 0.05 2 613 . 60 GLN HG3 H 2.57 0.05 2 614 . 60 GLN HE21 H 7.34 0.05 1 615 . 60 GLN HE22 H 6.83 0.05 1 616 . 60 GLN C C 175.88 0.1 1 617 . 60 GLN CA C 55.47 0.1 1 618 . 60 GLN CB C 28.68 0.1 1 619 . 60 GLN CG C 33.92 0.1 1 620 . 60 GLN N N 116.73 0.1 1 621 . 60 GLN NE2 N 111.56 0.1 1 622 . 61 SER H H 7.31 0.05 1 623 . 61 SER HA H 4.30 0.05 1 624 . 61 SER HB2 H 3.96 0.05 2 625 . 61 SER HB3 H 4.05 0.05 2 626 . 61 SER C C 174.58 0.1 1 627 . 61 SER CA C 58.77 0.1 1 628 . 61 SER CB C 63.89 0.1 1 629 . 61 SER N N 114.61 0.1 1 630 . 62 ARG H H 8.45 0.05 1 631 . 62 ARG HA H 4.27 0.05 1 632 . 62 ARG HB2 H 2.01 0.05 2 633 . 62 ARG HB3 H 1.81 0.05 2 634 . 62 ARG HG2 H 1.70 0.05 1 635 . 62 ARG HG3 H 1.70 0.05 1 636 . 62 ARG HD2 H 3.22 0.05 1 637 . 62 ARG HD3 H 3.22 0.05 1 638 . 62 ARG C C 176.07 0.1 1 639 . 62 ARG CA C 56.03 0.1 1 640 . 62 ARG CB C 29.08 0.1 1 641 . 62 ARG CG C 27.16 0.1 1 642 . 62 ARG CD C 42.98 0.1 1 643 . 62 ARG N N 121.82 0.1 1 644 . 63 ARG H H 7.91 0.05 1 645 . 63 ARG HA H 4.23 0.05 1 646 . 63 ARG HB2 H 1.69 0.05 1 647 . 63 ARG HB3 H 1.69 0.05 1 648 . 63 ARG HG2 H 1.56 0.05 1 649 . 63 ARG HG3 H 1.56 0.05 1 650 . 63 ARG HD2 H 3.16 0.05 1 651 . 63 ARG HD3 H 3.16 0.05 1 652 . 63 ARG HE H 7.17 0.05 1 653 . 63 ARG C C 176.01 0.1 1 654 . 63 ARG CA C 55.49 0.1 1 655 . 63 ARG CB C 30.62 0.1 1 656 . 63 ARG CG C 26.94 0.1 1 657 . 63 ARG CD C 43.19 0.1 1 658 . 63 ARG N N 121.39 0.1 1 659 . 63 ARG NE N 112.67 0.1 1 660 . 64 ARG H H 8.65 0.05 1 661 . 64 ARG HA H 4.48 0.05 1 662 . 64 ARG HB2 H 1.81 0.05 1 663 . 64 ARG HB3 H 1.81 0.05 1 664 . 64 ARG HG2 H 1.76 0.05 1 665 . 64 ARG HG3 H 1.76 0.05 1 666 . 64 ARG HD2 H 2.98 0.05 1 667 . 64 ARG HD3 H 2.98 0.05 1 668 . 64 ARG C C 174.19 0.1 1 669 . 64 ARG CA C 54.10 0.1 1 670 . 64 ARG CB C 29.87 0.1 1 671 . 64 ARG CG C 30.14 0.1 1 672 . 64 ARG CD C 42.85 0.1 1 673 . 64 ARG N N 127.33 0.1 1 674 . 65 PRO HA H 4.49 0.05 1 675 . 65 PRO HB2 H 1.59 0.05 2 676 . 65 PRO HB3 H 1.99 0.05 2 677 . 65 PRO HG2 H 1.96 0.05 1 678 . 65 PRO HG3 H 1.96 0.05 1 679 . 65 PRO C C 175.86 0.1 1 680 . 65 PRO CA C 62.31 0.1 1 681 . 65 PRO CB C 32.76 0.1 1 682 . 65 PRO CG C 26.83 0.1 1 683 . 65 PRO CD C 50.80 0.1 1 684 . 66 VAL H H 8.03 0.05 1 685 . 66 VAL HA H 4.31 0.05 1 686 . 66 VAL HB H 2.17 0.05 1 687 . 66 VAL HG1 H 1.03 0.05 1 688 . 66 VAL HG2 H 1.14 0.05 1 689 . 66 VAL C C 175.49 0.1 1 690 . 66 VAL CA C 61.49 0.1 1 691 . 66 VAL CB C 34.32 0.1 1 692 . 66 VAL CG1 C 20.92 0.1 1 693 . 66 VAL CG2 C 21.30 0.1 1 694 . 66 VAL N N 121.82 0.1 1 695 . 67 ARG H H 8.99 0.05 1 696 . 67 ARG HA H 4.96 0.05 1 697 . 67 ARG HB2 H 2.04 0.05 2 698 . 67 ARG HB3 H 1.81 0.05 2 699 . 67 ARG HG2 H 1.70 0.05 1 700 . 67 ARG HG3 H 1.70 0.05 1 701 . 67 ARG HD2 H 3.27 0.05 1 702 . 67 ARG HD3 H 3.27 0.05 1 703 . 67 ARG C C 175.94 0.1 1 704 . 67 ARG CA C 55.23 0.1 1 705 . 67 ARG CB C 30.57 0.1 1 706 . 67 ARG CG C 28.03 0.1 1 707 . 67 ARG CD C 43.02 0.1 1 708 . 67 ARG N N 129.67 0.1 1 709 . 68 GLY H H 9.11 0.05 1 710 . 68 GLY HA2 H 4.66 0.05 2 711 . 68 GLY HA3 H 4.23 0.05 2 712 . 68 GLY C C 171.78 0.1 1 713 . 68 GLY CA C 45.99 0.1 1 714 . 68 GLY N N 113.12 0.1 1 715 . 69 LEU H H 8.56 0.05 1 716 . 69 LEU HA H 5.20 0.05 1 717 . 69 LEU HB2 H 1.54 0.05 1 718 . 69 LEU HB3 H 1.54 0.05 1 719 . 69 LEU HD1 H 0.83 0.05 1 720 . 69 LEU HD2 H 0.73 0.05 1 721 . 69 LEU C C 174.72 0.1 1 722 . 69 LEU CA C 53.01 0.1 1 723 . 69 LEU CB C 45.46 0.1 1 724 . 69 LEU CD1 C 25.21 0.1 1 725 . 69 LEU CD2 C 23.68 0.1 1 726 . 69 LEU N N 123.09 0.1 1 727 . 70 LEU H H 9.06 0.05 1 728 . 70 LEU HA H 5.09 0.05 1 729 . 70 LEU HB2 H 1.88 0.05 1 730 . 70 LEU HB3 H 1.88 0.05 1 731 . 70 LEU HD1 H 0.62 0.05 1 732 . 70 LEU HD2 H 0.11 0.05 1 733 . 70 LEU C C 174.33 0.1 1 734 . 70 LEU CA C 52.91 0.1 1 735 . 70 LEU CB C 44.32 0.1 1 736 . 70 LEU CD1 C 22.90 0.1 1 737 . 70 LEU CD2 C 25.05 0.1 1 738 . 70 LEU N N 124.15 0.1 1 739 . 71 HIS H H 9.81 0.05 1 740 . 71 HIS HA H 4.97 0.05 1 741 . 71 HIS HB2 H 2.99 0.05 1 742 . 71 HIS HB3 H 2.99 0.05 1 743 . 71 HIS HD2 H 6.68 0.05 1 744 . 71 HIS HE1 H 6.68 0.05 1 745 . 71 HIS C C 175.16 0.1 1 746 . 71 HIS CA C 54.97 0.1 1 747 . 71 HIS CB C 31.69 0.1 1 748 . 71 HIS N N 127.75 0.1 1 749 . 72 VAL H H 8.33 0.05 1 750 . 72 VAL HA H 4.32 0.05 1 751 . 72 VAL HB H 1.80 0.05 1 752 . 72 VAL HG1 H 0.57 0.05 1 753 . 72 VAL HG2 H 0.68 0.05 1 754 . 72 VAL C C 173.45 0.1 1 755 . 72 VAL CA C 61.53 0.1 1 756 . 72 VAL CB C 33.68 0.1 1 757 . 72 VAL CG1 C 22.44 0.1 1 758 . 72 VAL CG2 C 20.00 0.1 1 759 . 72 VAL N N 123.94 0.1 1 760 . 73 SER H H 8.33 0.05 1 761 . 73 SER HA H 5.17 0.05 1 762 . 73 SER HB2 H 3.99 0.05 1 763 . 73 SER HB3 H 3.99 0.05 1 764 . 73 SER C C 172.84 0.1 1 765 . 73 SER CA C 56.49 0.1 1 766 . 73 SER CB C 67.15 0.1 1 767 . 73 SER N N 121.82 0.1 1 768 . 74 GLY H H 9.13 0.05 1 769 . 74 GLY HA2 H 3.99 0.05 2 770 . 74 GLY HA3 H 3.62 0.05 2 771 . 74 GLY C C 172.36 0.1 1 772 . 74 GLY CA C 45.84 0.1 1 773 . 74 GLY N N 104.85 0.1 1 774 . 75 ASP H H 7.91 0.05 1 775 . 75 ASP HA H 4.83 0.05 1 776 . 75 ASP HB2 H 2.71 0.05 2 777 . 75 ASP HB3 H 2.48 0.05 2 778 . 75 ASP C C 177.03 0.1 1 779 . 75 ASP CA C 53.99 0.1 1 780 . 75 ASP CB C 42.15 0.1 1 781 . 75 ASP N N 114.61 0.1 1 782 . 76 GLY H H 7.54 0.05 1 783 . 76 GLY HA2 H 4.47 0.05 2 784 . 76 GLY HA3 H 4.00 0.05 2 785 . 76 GLY C C 170.20 0.1 1 786 . 76 GLY CA C 46.06 0.1 1 787 . 76 GLY N N 108.45 0.1 1 788 . 77 LEU H H 8.55 0.05 1 789 . 77 LEU HA H 5.31 0.05 1 790 . 77 LEU HB2 H 1.54 0.05 1 791 . 77 LEU HB3 H 1.54 0.05 1 792 . 77 LEU HG H 1.54 0.05 1 793 . 77 LEU HD1 H 0.27 0.05 1 794 . 77 LEU HD2 H 0.78 0.05 1 795 . 77 LEU C C 175.16 0.1 1 796 . 77 LEU CA C 52.36 0.1 1 797 . 77 LEU CB C 43.01 0.1 1 798 . 77 LEU CD1 C 25.17 0.1 1 799 . 77 LEU CD2 C 21.70 0.1 1 800 . 77 LEU N N 118.21 0.1 1 801 . 78 ARG H H 8.57 0.05 1 802 . 78 ARG HA H 5.31 0.05 1 803 . 78 ARG HB2 H 1.67 0.05 1 804 . 78 ARG HB3 H 1.67 0.05 1 805 . 78 ARG HG2 H 1.62 0.05 1 806 . 78 ARG HG3 H 1.62 0.05 1 807 . 78 ARG HD2 H 2.97 0.05 1 808 . 78 ARG HD3 H 2.97 0.05 1 809 . 78 ARG HE H 7.02 0.05 1 810 . 78 ARG C C 175.07 0.1 1 811 . 78 ARG CA C 53.95 0.1 1 812 . 78 ARG CB C 34.22 0.1 1 813 . 78 ARG CG C 28.53 0.1 1 814 . 78 ARG CD C 43.23 0.1 1 815 . 78 ARG N N 121.82 0.1 1 816 . 78 ARG NE N 112.24 0.1 1 817 . 79 VAL H H 8.87 0.05 1 818 . 79 VAL HA H 5.35 0.05 1 819 . 79 VAL HB H 1.69 0.05 1 820 . 79 VAL HG1 H 0.62 0.05 1 821 . 79 VAL HG2 H 0.87 0.05 1 822 . 79 VAL C C 174.48 0.1 1 823 . 79 VAL CA C 60.21 0.1 1 824 . 79 VAL CB C 32.92 0.1 1 825 . 79 VAL CG1 C 20.25 0.1 1 826 . 79 VAL CG2 C 21.88 0.1 1 827 . 79 VAL N N 122.45 0.1 1 828 . 80 VAL H H 8.73 0.05 1 829 . 80 VAL HA H 4.86 0.05 1 830 . 80 VAL HB H 1.91 0.05 1 831 . 80 VAL HG1 H 0.81 0.05 1 832 . 80 VAL HG2 H 0.91 0.05 1 833 . 80 VAL C C 175.99 0.1 1 834 . 80 VAL CA C 59.82 0.1 1 835 . 80 VAL CB C 34.95 0.1 1 836 . 80 VAL CG1 C 20.30 0.1 1 837 . 80 VAL CG2 C 21.04 0.1 1 838 . 80 VAL N N 128.18 0.1 1 839 . 81 ASP H H 8.90 0.05 1 840 . 81 ASP HA H 4.48 0.05 1 841 . 81 ASP HB2 H 2.62 0.05 2 842 . 81 ASP HB3 H 2.97 0.05 2 843 . 81 ASP C C 176.81 0.1 1 844 . 81 ASP CA C 54.26 0.1 1 845 . 81 ASP CB C 42.95 0.1 1 846 . 81 ASP N N 129.03 0.1 1 847 . 82 ASP H H 9.12 0.05 1 848 . 82 ASP HA H 4.49 0.05 1 849 . 82 ASP HB2 H 2.59 0.05 1 850 . 82 ASP HB3 H 2.59 0.05 1 851 . 82 ASP C C 177.42 0.1 1 852 . 82 ASP CA C 56.98 0.1 1 853 . 82 ASP CB C 41.84 0.1 1 854 . 82 ASP N N 127.54 0.1 1 855 . 83 GLU H H 8.81 0.05 1 856 . 83 GLU HA H 4.24 0.05 1 857 . 83 GLU HB2 H 2.24 0.05 1 858 . 83 GLU HB3 H 2.24 0.05 1 859 . 83 GLU HG2 H 2.42 0.05 1 860 . 83 GLU HG3 H 2.42 0.05 1 861 . 83 GLU C C 178.13 0.1 1 862 . 83 GLU CA C 58.66 0.1 1 863 . 83 GLU CB C 29.98 0.1 1 864 . 83 GLU CG C 36.17 0.1 1 865 . 83 GLU N N 118.42 0.1 1 866 . 84 THR H H 8.09 0.05 1 867 . 84 THR HA H 4.37 0.05 1 868 . 84 THR HB H 4.37 0.05 1 869 . 84 THR HG2 H 1.26 0.05 1 870 . 84 THR C C 175.95 0.1 1 871 . 84 THR CA C 61.49 0.1 1 872 . 84 THR CB C 70.76 0.1 1 873 . 84 THR CG2 C 21.19 0.1 1 874 . 84 THR N N 107.39 0.1 1 875 . 85 LYS H H 8.07 0.05 1 876 . 85 LYS HA H 4.10 0.05 1 877 . 85 LYS HB2 H 2.21 0.05 2 878 . 85 LYS HB3 H 1.97 0.05 2 879 . 85 LYS HG2 H 1.43 0.05 2 880 . 85 LYS HG3 H 1.32 0.05 2 881 . 85 LYS HD2 H 1.72 0.05 2 882 . 85 LYS HD3 H 1.58 0.05 2 883 . 85 LYS HE2 H 3.00 0.05 1 884 . 85 LYS HE3 H 3.00 0.05 1 885 . 85 LYS C C 175.69 0.1 1 886 . 85 LYS CA C 56.78 0.1 1 887 . 85 LYS CB C 28.57 0.1 1 888 . 85 LYS CG C 24.55 0.1 1 889 . 85 LYS CD C 28.57 0.1 1 890 . 85 LYS CE C 42.42 0.1 1 891 . 85 LYS N N 116.73 0.1 1 892 . 86 GLY H H 8.38 0.05 1 893 . 86 GLY HA2 H 3.57 0.05 2 894 . 86 GLY HA3 H 4.15 0.05 2 895 . 86 GLY C C 172.29 0.1 1 896 . 86 GLY CA C 44.24 0.1 1 897 . 86 GLY N N 107.39 0.1 1 898 . 87 LEU H H 8.44 0.05 1 899 . 87 LEU HA H 4.54 0.05 1 900 . 87 LEU HB2 H 1.67 0.05 2 901 . 87 LEU HB3 H 1.51 0.05 2 902 . 87 LEU HG H 1.48 0.05 1 903 . 87 LEU HD1 H 0.84 0.05 1 904 . 87 LEU HD2 H 0.83 0.05 1 905 . 87 LEU C C 176.54 0.1 1 906 . 87 LEU CA C 54.64 0.1 1 907 . 87 LEU CB C 41.76 0.1 1 908 . 87 LEU CD1 C 24.23 0.1 1 909 . 87 LEU CD2 C 25.64 0.1 1 910 . 87 LEU N N 123.94 0.1 1 911 . 88 ILE H H 8.81 0.05 1 912 . 88 ILE HA H 4.27 0.05 1 913 . 88 ILE HB H 1.77 0.05 1 914 . 88 ILE HG12 H 1.32 0.05 1 915 . 88 ILE HG13 H 1.32 0.05 1 916 . 88 ILE HG2 H 0.98 0.05 1 917 . 88 ILE HD1 H 0.85 0.05 1 918 . 88 ILE C C 175.93 0.1 1 919 . 88 ILE CA C 61.43 0.1 1 920 . 88 ILE CB C 38.52 0.1 1 921 . 88 ILE CG1 C 27.16 0.1 1 922 . 88 ILE CG2 C 18.03 0.1 1 923 . 88 ILE CD1 C 12.82 0.1 1 924 . 88 ILE N N 125.42 0.1 1 925 . 89 VAL H H 7.27 0.05 1 926 . 89 VAL HA H 4.08 0.05 1 927 . 89 VAL HB H 1.56 0.05 1 928 . 89 VAL HG1 H 0.81 0.05 1 929 . 89 VAL HG2 H 0.58 0.05 1 930 . 89 VAL C C 173.41 0.1 1 931 . 89 VAL CA C 61.71 0.1 1 932 . 89 VAL CB C 36.36 0.1 1 933 . 89 VAL CG1 C 20.79 0.1 1 934 . 89 VAL CG2 C 20.94 0.1 1 935 . 89 VAL N N 118.85 0.1 1 936 . 90 ASP H H 8.68 0.05 1 937 . 90 ASP HA H 4.91 0.05 1 938 . 90 ASP HB2 H 2.29 0.05 2 939 . 90 ASP HB3 H 2.85 0.05 2 940 . 90 ASP C C 173.68 0.1 1 941 . 90 ASP CA C 53.01 0.1 1 942 . 90 ASP CB C 41.45 0.1 1 943 . 90 ASP N N 127.54 0.1 1 944 . 91 GLN H H 8.81 0.05 1 945 . 91 GLN HA H 4.44 0.05 1 946 . 91 GLN C C 175.04 0.1 1 947 . 91 GLN CA C 53.01 0.1 1 948 . 91 GLN CB C 32.04 0.1 1 949 . 91 GLN CG C 33.23 0.1 1 950 . 91 GLN N N 124.57 0.1 1 951 . 92 THR H H 8.73 0.05 1 952 . 92 THR HA H 4.60 0.05 1 953 . 92 THR HB H 4.38 0.05 1 954 . 92 THR HG2 H 1.34 0.05 1 955 . 92 THR C C 177.00 0.1 1 956 . 92 THR CA C 61.66 0.1 1 957 . 92 THR CB C 68.12 0.1 1 958 . 92 THR CG2 C 21.40 0.1 1 959 . 92 THR N N 124.78 0.1 1 960 . 93 ILE H H 8.46 0.05 1 961 . 93 ILE HA H 3.92 0.05 1 962 . 93 ILE HB H 1.64 0.05 1 963 . 93 ILE HG12 H 1.36 0.05 2 964 . 93 ILE HG13 H 1.63 0.05 2 965 . 93 ILE HG2 H 1.16 0.05 1 966 . 93 ILE HD1 H 0.86 0.05 1 967 . 93 ILE C C 176.08 0.1 1 968 . 93 ILE CA C 61.38 0.1 1 969 . 93 ILE CB C 37.93 0.1 1 970 . 93 ILE CG1 C 28.78 0.1 1 971 . 93 ILE CG2 C 19.10 0.1 1 972 . 93 ILE CD1 C 13.03 0.1 1 973 . 93 ILE N N 131.15 0.1 1 974 . 94 GLU H H 8.58 0.05 1 975 . 94 GLU HA H 3.96 0.05 1 976 . 94 GLU HB2 H 2.02 0.05 2 977 . 94 GLU HB3 H 2.12 0.05 2 978 . 94 GLU HG2 H 2.28 0.05 2 979 . 94 GLU HG3 H 2.32 0.05 2 980 . 94 GLU C C 176.36 0.1 1 981 . 94 GLU CA C 58.77 0.1 1 982 . 94 GLU CB C 29.22 0.1 1 983 . 94 GLU CG C 37.04 0.1 1 984 . 94 GLU N N 116.73 0.1 1 985 . 95 LYS H H 6.64 0.05 1 986 . 95 LYS HA H 4.47 0.05 1 987 . 95 LYS HB2 H 1.47 0.05 1 988 . 95 LYS HB3 H 1.47 0.05 1 989 . 95 LYS C C 174.42 0.1 1 990 . 95 LYS CA C 53.99 0.1 1 991 . 95 LYS CB C 32.51 0.1 1 992 . 95 LYS CG C 25.09 0.1 1 993 . 95 LYS CD C 28.63 0.1 1 994 . 95 LYS CE C 42.04 0.1 1 995 . 95 LYS N N 112.90 0.1 1 996 . 96 VAL H H 7.71 0.05 1 997 . 96 VAL HA H 4.42 0.05 1 998 . 96 VAL HB H 2.42 0.05 1 999 . 96 VAL HG1 H 1.36 0.05 1 1000 . 96 VAL HG2 H 0.91 0.05 1 1001 . 96 VAL C C 174.48 0.1 1 1002 . 96 VAL CA C 62.95 0.1 1 1003 . 96 VAL CB C 32.04 0.1 1 1004 . 96 VAL CG1 C 23.90 0.1 1 1005 . 96 VAL CG2 C 23.04 0.1 1 1006 . 96 VAL N N 121.39 0.1 1 1007 . 97 SER H H 9.55 0.05 1 1008 . 97 SER HA H 4.41 0.05 1 1009 . 97 SER CA C 58.88 0.1 1 1010 . 97 SER CB C 65.29 0.1 1 1011 . 97 SER N N 121.39 0.1 1 1012 . 98 PHE H H 8.07 0.05 1 1013 . 98 PHE HA H 5.55 0.05 1 1014 . 98 PHE HB2 H 2.58 0.05 1 1015 . 98 PHE HB3 H 2.58 0.05 1 1016 . 98 PHE HE1 H 6.90 0.05 1 1017 . 98 PHE HE2 H 6.90 0.05 1 1018 . 98 PHE C C 173.58 0.1 1 1019 . 98 PHE CA C 58.33 0.1 1 1020 . 98 PHE CB C 44.84 0.1 1 1021 . 98 PHE N N 126.69 0.1 1 1022 . 99 CYS H H 8.73 0.05 1 1023 . 99 CYS HA H 5.41 0.05 1 1024 . 99 CYS HB2 H 3.65 0.05 2 1025 . 99 CYS HB3 H 2.75 0.05 2 1026 . 99 CYS C C 170.02 0.1 1 1027 . 99 CYS CA C 57.03 0.1 1 1028 . 99 CYS CB C 32.08 0.1 1 1029 . 99 CYS N N 122.03 0.1 1 1030 . 100 ALA H H 8.56 0.05 1 1031 . 100 ALA HA H 4.94 0.05 1 1032 . 100 ALA HB H 1.55 0.05 1 1033 . 100 ALA C C 174.49 0.1 1 1034 . 100 ALA CA C 51.27 0.1 1 1035 . 100 ALA CB C 22.37 0.1 1 1036 . 100 ALA N N 119.69 0.1 1 1037 . 101 PRO HA H 5.20 0.05 1 1038 . 101 PRO HB2 H 3.98 0.05 1 1039 . 101 PRO HB3 H 3.98 0.05 1 1040 . 101 PRO C C 173.50 0.1 1 1041 . 101 PRO CA C 61.45 0.1 1 1042 . 101 PRO CB C 30.92 0.1 1 1043 . 101 PRO CG C 26.32 0.1 1 1044 . 101 PRO CD C 50.09 0.1 1 1045 . 102 ASP H H 8.22 0.05 1 1046 . 102 ASP HA H 4.47 0.05 1 1047 . 102 ASP HB2 H 3.37 0.05 1 1048 . 102 ASP HB3 H 3.37 0.05 1 1049 . 102 ASP C C 177.11 0.1 1 1050 . 102 ASP CA C 53.23 0.1 1 1051 . 102 ASP CB C 44.17 0.1 1 1052 . 102 ASP N N 121.18 0.1 1 1053 . 103 ARG H H 8.90 0.05 1 1054 . 103 ARG HA H 4.10 0.05 1 1055 . 103 ARG HB2 H 1.83 0.05 1 1056 . 103 ARG HB3 H 1.83 0.05 1 1057 . 103 ARG HG2 H 1.83 0.05 1 1058 . 103 ARG HG3 H 1.83 0.05 1 1059 . 103 ARG HD2 H 3.31 0.05 1 1060 . 103 ARG HD3 H 3.31 0.05 1 1061 . 103 ARG HE H 7.17 0.05 1 1062 . 103 ARG C C 176.81 0.1 1 1063 . 103 ARG CA C 58.21 0.1 1 1064 . 103 ARG CB C 30.24 0.1 1 1065 . 103 ARG CG C 26.72 0.1 1 1066 . 103 ARG CD C 43.34 0.1 1 1067 . 103 ARG N N 126.06 0.1 1 1068 . 103 ARG NE N 112.69 0.1 1 1069 . 104 ASN H H 8.74 0.05 1 1070 . 104 ASN HA H 4.74 0.05 1 1071 . 104 ASN HB2 H 2.67 0.05 2 1072 . 104 ASN HB3 H 2.82 0.05 2 1073 . 104 ASN C C 174.57 0.1 1 1074 . 104 ASN CA C 53.35 0.1 1 1075 . 104 ASN CB C 39.50 0.1 1 1076 . 104 ASN N N 114.81 0.1 1 1077 . 105 HIS H H 7.69 0.05 1 1078 . 105 HIS HA H 4.56 0.05 1 1079 . 105 HIS HB2 H 3.31 0.05 2 1080 . 105 HIS HB3 H 3.04 0.05 2 1081 . 105 HIS HD2 H 7.01 0.05 1 1082 . 105 HIS HE1 H 7.01 0.05 1 1083 . 105 HIS C C 175.48 0.1 1 1084 . 105 HIS CA C 56.60 0.1 1 1085 . 105 HIS CB C 32.26 0.1 1 1086 . 105 HIS N N 120.75 0.1 1 1087 . 106 GLU H H 9.11 0.05 1 1088 . 106 GLU HA H 4.42 0.05 1 1089 . 106 GLU HB2 H 2.82 0.05 2 1090 . 106 GLU HB3 H 2.15 0.05 2 1091 . 106 GLU HG2 H 2.38 0.05 1 1092 . 106 GLU HG3 H 2.38 0.05 1 1093 . 106 GLU C C 177.25 0.1 1 1094 . 106 GLU CA C 59.17 0.1 1 1095 . 106 GLU CB C 29.54 0.1 1 1096 . 106 GLU CG C 35.85 0.1 1 1097 . 106 GLU N N 127.97 0.1 1 1098 . 107 ARG H H 9.87 0.05 1 1099 . 107 ARG HA H 4.72 0.05 1 1100 . 107 ARG HB2 H 1.81 0.05 1 1101 . 107 ARG HB3 H 1.81 0.05 1 1102 . 107 ARG HG2 H 1.81 0.05 1 1103 . 107 ARG HG3 H 1.81 0.05 1 1104 . 107 ARG HD2 H 3.19 0.05 1 1105 . 107 ARG HD3 H 3.19 0.05 1 1106 . 107 ARG HE H 7.29 0.05 1 1107 . 107 ARG C C 176.23 0.1 1 1108 . 107 ARG CA C 55.29 0.1 1 1109 . 107 ARG CB C 29.54 0.1 1 1110 . 107 ARG CG C 28.15 0.1 1 1111 . 107 ARG CD C 42.92 0.1 1 1112 . 107 ARG N N 118.63 0.1 1 1113 . 107 ARG NE N 113.10 0.1 1 1114 . 108 GLY H H 8.47 0.05 1 1115 . 108 GLY HA2 H 3.59 0.05 1 1116 . 108 GLY HA3 H 3.59 0.05 1 1117 . 108 GLY C C 172.73 0.1 1 1118 . 108 GLY CA C 45.95 0.1 1 1119 . 108 GLY N N 107.18 0.1 1 1120 . 109 PHE H H 8.82 0.05 1 1121 . 109 PHE HA H 5.13 0.05 1 1122 . 109 PHE HB2 H 2.37 0.05 2 1123 . 109 PHE HB3 H 3.45 0.05 2 1124 . 109 PHE HE1 H 6.94 0.05 1 1125 . 109 PHE HE2 H 6.94 0.05 1 1126 . 109 PHE C C 171.45 0.1 1 1127 . 109 PHE CA C 56.89 0.1 1 1128 . 109 PHE CB C 43.85 0.1 1 1129 . 109 PHE N N 124.15 0.1 1 1130 . 110 SER H H 7.65 0.05 1 1131 . 110 SER HA H 5.35 0.05 1 1132 . 110 SER HB2 H 3.62 0.05 1 1133 . 110 SER HB3 H 3.62 0.05 1 1134 . 110 SER C C 171.33 0.1 1 1135 . 110 SER CA C 57.46 0.1 1 1136 . 110 SER CB C 67.28 0.1 1 1137 . 110 SER N N 120.54 0.1 1 1138 . 111 TYR H H 8.12 0.05 1 1139 . 111 TYR HA H 5.47 0.05 1 1140 . 111 TYR HB2 H 3.64 0.05 2 1141 . 111 TYR HB3 H 2.66 0.05 2 1142 . 111 TYR HD1 H 6.90 0.05 1 1143 . 111 TYR HD2 H 6.90 0.05 1 1144 . 111 TYR HE1 H 6.63 0.05 1 1145 . 111 TYR HE2 H 6.63 0.05 1 1146 . 111 TYR C C 172.27 0.1 1 1147 . 111 TYR CA C 55.84 0.1 1 1148 . 111 TYR CB C 42.04 0.1 1 1149 . 111 TYR N N 112.27 0.1 1 1150 . 112 ILE H H 9.13 0.05 1 1151 . 112 ILE HA H 5.46 0.05 1 1152 . 112 ILE HB H 1.70 0.05 1 1153 . 112 ILE HG12 H 1.73 0.05 1 1154 . 112 ILE HG13 H 1.73 0.05 1 1155 . 112 ILE HG2 H 1.00 0.05 1 1156 . 112 ILE HD1 H 0.61 0.05 1 1157 . 112 ILE C C 174.92 0.1 1 1158 . 112 ILE CA C 60.01 0.1 1 1159 . 112 ILE CB C 40.41 0.1 1 1160 . 112 ILE CG2 C 18.25 0.1 1 1161 . 112 ILE CD1 C 13.65 0.1 1 1162 . 112 ILE N N 120.75 0.1 1 1163 . 113 CYS H H 9.72 0.05 1 1164 . 113 CYS HA H 5.95 0.05 1 1165 . 113 CYS HB2 H 3.04 0.05 1 1166 . 113 CYS HB3 H 3.04 0.05 1 1167 . 113 CYS C C 171.95 0.1 1 1168 . 113 CYS CA C 53.45 0.1 1 1169 . 113 CYS CB C 33.30 0.1 1 1170 . 113 CYS N N 121.60 0.1 1 1171 . 114 ARG H H 8.25 0.05 1 1172 . 114 ARG HA H 4.29 0.05 1 1173 . 114 ARG HB2 H 1.34 0.05 1 1174 . 114 ARG HB3 H 1.34 0.05 1 1175 . 114 ARG HG2 H 0.99 0.05 1 1176 . 114 ARG HG3 H 0.99 0.05 1 1177 . 114 ARG HD2 H 2.23 0.05 1 1178 . 114 ARG HD3 H 2.23 0.05 1 1179 . 114 ARG HE H 6.96 0.05 1 1180 . 114 ARG C C 175.42 0.1 1 1181 . 114 ARG CA C 53.55 0.1 1 1182 . 114 ARG CB C 30.41 0.1 1 1183 . 114 ARG CG C 25.24 0.1 1 1184 . 114 ARG CD C 41.41 0.1 1 1185 . 114 ARG N N 120.97 0.1 1 1186 . 114 ARG NE N 112.02 0.1 1 1187 . 115 ASP H H 8.73 0.05 1 1188 . 115 ASP HA H 4.67 0.05 1 1189 . 115 ASP HB2 H 2.46 0.05 2 1190 . 115 ASP HB3 H 2.80 0.05 2 1191 . 115 ASP C C 176.44 0.1 1 1192 . 115 ASP CA C 53.66 0.1 1 1193 . 115 ASP CB C 42.15 0.1 1 1194 . 115 ASP N N 129.03 0.1 1 1195 . 116 GLY H H 8.49 0.05 1 1196 . 116 GLY HA2 H 3.97 0.05 2 1197 . 116 GLY HA3 H 3.82 0.05 2 1198 . 116 GLY C C 175.09 0.1 1 1199 . 116 GLY CA C 46.66 0.1 1 1200 . 116 GLY N N 113.33 0.1 1 1201 . 117 THR H H 8.21 0.05 1 1202 . 117 THR HA H 4.27 0.05 1 1203 . 117 THR HB H 4.31 0.05 1 1204 . 117 THR HG2 H 1.24 0.05 1 1205 . 117 THR C C 175.40 0.1 1 1206 . 117 THR CA C 63.99 0.1 1 1207 . 117 THR CB C 68.74 0.1 1 1208 . 117 THR CG2 C 21.63 0.1 1 1209 . 117 THR N N 113.97 0.1 1 1210 . 118 THR H H 7.58 0.05 1 1211 . 118 THR HA H 4.40 0.05 1 1212 . 118 THR HB H 4.25 0.05 1 1213 . 118 THR HG2 H 1.18 0.05 1 1214 . 118 THR C C 174.05 0.1 1 1215 . 118 THR CA C 61.27 0.1 1 1216 . 118 THR CB C 70.63 0.1 1 1217 . 118 THR CG2 C 21.29 0.1 1 1218 . 118 THR N N 110.36 0.1 1 1219 . 119 ARG H H 7.93 0.05 1 1220 . 119 ARG HA H 3.69 0.05 1 1221 . 119 ARG HB2 H 1.87 0.05 1 1222 . 119 ARG HB3 H 1.87 0.05 1 1223 . 119 ARG HG2 H 1.47 0.05 1 1224 . 119 ARG HG3 H 1.47 0.05 1 1225 . 119 ARG HD2 H 3.15 0.05 1 1226 . 119 ARG HD3 H 3.15 0.05 1 1227 . 119 ARG HE H 7.15 0.05 1 1228 . 119 ARG C C 174.33 0.1 1 1229 . 119 ARG CA C 56.49 0.1 1 1230 . 119 ARG CB C 26.61 0.1 1 1231 . 119 ARG CG C 26.94 0.1 1 1232 . 119 ARG CD C 42.70 0.1 1 1233 . 119 ARG N N 117.36 0.1 1 1234 . 119 ARG NE N 111.41 0.1 1 1235 . 120 ARG H H 7.35 0.05 1 1236 . 120 ARG HA H 4.31 0.05 1 1237 . 120 ARG HB2 H 1.62 0.05 1 1238 . 120 ARG HB3 H 1.62 0.05 1 1239 . 120 ARG HG2 H 1.44 0.05 1 1240 . 120 ARG HG3 H 1.44 0.05 1 1241 . 120 ARG HD2 H 3.15 0.05 1 1242 . 120 ARG HD3 H 3.15 0.05 1 1243 . 120 ARG HE H 7.17 0.05 1 1244 . 120 ARG C C 175.40 0.1 1 1245 . 120 ARG CA C 55.06 0.1 1 1246 . 120 ARG CB C 33.60 0.1 1 1247 . 120 ARG CG C 26.83 0.1 1 1248 . 120 ARG CD C 43.67 0.1 1 1249 . 120 ARG N N 118.21 0.1 1 1250 . 120 ARG NE N 112.67 0.1 1 1251 . 121 TRP H H 8.69 0.05 1 1252 . 121 TRP HA H 5.26 0.05 1 1253 . 121 TRP HB2 H 2.64 0.05 1 1254 . 121 TRP HB3 H 2.64 0.05 1 1255 . 121 TRP HD1 H 6.89 0.05 1 1256 . 121 TRP HE1 H 10.01 0.05 1 1257 . 121 TRP HE3 H 6.89 0.05 1 1258 . 121 TRP HZ2 H 7.55 0.05 1 1259 . 121 TRP HH2 H 7.25 0.05 1 1260 . 121 TRP C C 175.14 0.1 1 1261 . 121 TRP CA C 55.18 0.1 1 1262 . 121 TRP CB C 29.59 0.1 1 1263 . 121 TRP N N 123.72 0.1 1 1264 . 121 TRP NE1 N 128.09 0.1 1 1265 . 122 MET H H 9.16 0.05 1 1266 . 122 MET HA H 5.27 0.05 1 1267 . 122 MET HB2 H 1.65 0.05 1 1268 . 122 MET HB3 H 1.65 0.05 1 1269 . 122 MET HG2 H 2.19 0.05 1 1270 . 122 MET HG3 H 2.19 0.05 1 1271 . 122 MET HE H 1.78 0.05 1 1272 . 122 MET C C 174.13 0.1 1 1273 . 122 MET CA C 51.71 0.1 1 1274 . 122 MET CB C 34.21 0.1 1 1275 . 122 MET CG C 31.69 0.1 1 1276 . 122 MET CE C 16.69 0.1 1 1277 . 122 MET N N 119.90 0.1 1 1278 . 123 CYS H H 9.18 0.05 1 1279 . 123 CYS HA H 5.52 0.05 1 1280 . 123 CYS HB2 H 2.48 0.05 1 1281 . 123 CYS HB3 H 2.48 0.05 1 1282 . 123 CYS C C 173.62 0.1 1 1283 . 123 CYS CA C 56.28 0.1 1 1284 . 123 CYS CB C 29.26 0.1 1 1285 . 123 CYS N N 123.51 0.1 1 1286 . 124 HIS H H 8.71 0.05 1 1287 . 124 HIS HA H 4.62 0.05 1 1288 . 124 HIS HB2 H 2.62 0.05 2 1289 . 124 HIS HB3 H 1.81 0.05 2 1290 . 124 HIS HD2 H 6.65 0.05 1 1291 . 124 HIS HE1 H 6.68 0.05 1 1292 . 124 HIS C C 174.32 0.1 1 1293 . 124 HIS CA C 54.92 0.1 1 1294 . 124 HIS CB C 33.26 0.1 1 1295 . 124 HIS N N 129.66 0.1 1 1296 . 125 GLY H H 7.99 0.05 1 1297 . 125 GLY HA2 H 3.12 0.05 2 1298 . 125 GLY HA3 H 4.92 0.05 2 1299 . 125 GLY C C 171.12 0.1 1 1300 . 125 GLY CA C 44.43 0.1 1 1301 . 125 GLY N N 106.12 0.1 1 1302 . 126 PHE H H 9.15 0.05 1 1303 . 126 PHE HA H 5.44 0.05 1 1304 . 126 PHE HB2 H 2.86 0.05 2 1305 . 126 PHE HB3 H 3.19 0.05 2 1306 . 126 PHE HD1 H 7.32 0.05 1 1307 . 126 PHE HD2 H 7.32 0.05 1 1308 . 126 PHE HE1 H 6.94 0.05 1 1309 . 126 PHE HE2 H 6.94 0.05 1 1310 . 126 PHE C C 174.56 0.1 1 1311 . 126 PHE CA C 56.60 0.1 1 1312 . 126 PHE CB C 43.84 0.1 1 1313 . 126 PHE N N 118.00 0.1 1 1314 . 127 LEU H H 8.90 0.05 1 1315 . 127 LEU HA H 4.96 0.05 1 1316 . 127 LEU HB2 H 1.56 0.05 2 1317 . 127 LEU HB3 H 1.35 0.05 2 1318 . 127 LEU HG H 1.54 0.05 1 1319 . 127 LEU HD1 H 0.78 0.05 1 1320 . 127 LEU HD2 H 0.55 0.05 1 1321 . 127 LEU C C 176.34 0.1 1 1322 . 127 LEU CA C 53.23 0.1 1 1323 . 127 LEU CB C 44.07 0.1 1 1324 . 127 LEU CG C 22.36 0.1 1 1325 . 127 LEU CD1 C 25.21 0.1 1 1326 . 127 LEU CD2 C 22.90 0.1 1 1327 . 127 LEU N N 119.48 0.1 1 1328 . 128 ALA H H 9.70 0.05 1 1329 . 128 ALA HA H 4.59 0.05 1 1330 . 128 ALA HB H 1.59 0.05 1 1331 . 128 ALA C C 177.54 0.1 1 1332 . 128 ALA CA C 52.68 0.1 1 1333 . 128 ALA CB C 18.97 0.1 1 1334 . 128 ALA N N 129.24 0.1 1 1335 . 129 CYS H H 8.26 0.05 1 1336 . 129 CYS HA H 4.25 0.05 1 1337 . 129 CYS HB2 H 3.20 0.05 2 1338 . 129 CYS HB3 H 2.64 0.05 2 1339 . 129 CYS C C 175.78 0.1 1 1340 . 129 CYS CA C 61.96 0.1 1 1341 . 129 CYS CB C 28.18 0.1 1 1342 . 129 CYS N N 119.90 0.1 1 1343 . 130 LYS H H 9.38 0.05 1 1344 . 130 LYS HA H 4.58 0.05 1 1345 . 130 LYS HB2 H 1.92 0.05 2 1346 . 130 LYS HB3 H 1.84 0.05 2 1347 . 130 LYS HG2 H 1.38 0.05 1 1348 . 130 LYS HG3 H 1.38 0.05 1 1349 . 130 LYS HD2 H 1.75 0.05 1 1350 . 130 LYS HD3 H 1.75 0.05 1 1351 . 130 LYS HE2 H 3.05 0.05 1 1352 . 130 LYS HE3 H 3.05 0.05 1 1353 . 130 LYS C C 174.16 0.1 1 1354 . 130 LYS CA C 55.62 0.1 1 1355 . 130 LYS CB C 34.71 0.1 1 1356 . 130 LYS CG C 24.22 0.1 1 1357 . 130 LYS CD C 29.00 0.1 1 1358 . 130 LYS CE C 41.93 0.1 1 1359 . 130 LYS N N 116.72 0.1 1 1360 . 131 ASP H H 7.05 0.05 1 1361 . 131 ASP HA H 5.03 0.05 1 1362 . 131 ASP HB2 H 2.42 0.05 2 1363 . 131 ASP HB3 H 2.08 0.05 2 1364 . 131 ASP C C 172.70 0.1 1 1365 . 131 ASP CA C 53.01 0.1 1 1366 . 131 ASP CB C 46.06 0.1 1 1367 . 131 ASP N N 118.63 0.1 1 1368 . 132 SER H H 8.32 0.05 1 1369 . 132 SER HA H 4.59 0.05 1 1370 . 132 SER HB2 H 4.05 0.05 2 1371 . 132 SER HB3 H 4.46 0.05 2 1372 . 132 SER C C 175.92 0.1 1 1373 . 132 SER CA C 56.49 0.1 1 1374 . 132 SER CB C 64.67 0.1 1 1375 . 132 SER N N 111.84 0.1 1 1376 . 133 GLY H H 9.42 0.05 1 1377 . 133 GLY HA2 H 3.52 0.05 2 1378 . 133 GLY HA3 H 4.29 0.05 2 1379 . 133 GLY C C 176.45 0.1 1 1380 . 133 GLY CA C 47.07 0.1 1 1381 . 133 GLY N N 110.15 0.1 1 1382 . 134 GLU H H 8.66 0.05 1 1383 . 134 GLU HA H 3.91 0.05 1 1384 . 134 GLU HB2 H 2.24 0.05 1 1385 . 134 GLU HB3 H 2.24 0.05 1 1386 . 134 GLU HG2 H 2.49 0.05 1 1387 . 134 GLU HG3 H 2.49 0.05 1 1388 . 134 GLU C C 177.41 0.1 1 1389 . 134 GLU CA C 59.54 0.1 1 1390 . 134 GLU CB C 29.33 0.1 1 1391 . 134 GLU CG C 36.72 0.1 1 1392 . 134 GLU N N 120.54 0.1 1 1393 . 135 ARG H H 7.68 0.05 1 1394 . 135 ARG HA H 3.00 0.05 1 1395 . 135 ARG HD2 H 2.99 0.05 1 1396 . 135 ARG HD3 H 2.99 0.05 1 1397 . 135 ARG C C 178.65 0.1 1 1398 . 135 ARG CA C 59.31 0.1 1 1399 . 135 ARG CB C 29.00 0.1 1 1400 . 135 ARG CG C 26.29 0.1 1 1401 . 135 ARG CD C 43.99 0.1 1 1402 . 135 ARG N N 122.03 0.1 1 1403 . 136 LEU H H 6.51 0.05 1 1404 . 136 LEU HA H 2.68 0.05 1 1405 . 136 LEU HB2 H 0.62 0.05 1 1406 . 136 LEU HB3 H 0.62 0.05 1 1407 . 136 LEU HG H 1.29 0.05 1 1408 . 136 LEU HD1 H -0.11 0.05 1 1409 . 136 LEU HD2 H 0.11 0.05 1 1410 . 136 LEU C C 176.45 0.1 1 1411 . 136 LEU CA C 59.44 0.1 1 1412 . 136 LEU CB C 39.65 0.1 1 1413 . 136 LEU CD1 C 23.72 0.1 1 1414 . 136 LEU CD2 C 25.40 0.1 1 1415 . 136 LEU N N 122.45 0.1 1 1416 . 137 SER H H 7.72 0.05 1 1417 . 137 SER HA H 4.71 0.05 1 1418 . 137 SER HB2 H 4.00 0.05 1 1419 . 137 SER HB3 H 4.00 0.05 1 1420 . 137 SER C C 175.89 0.1 1 1421 . 137 SER CA C 60.83 0.1 1 1422 . 137 SER CB C 63.44 0.1 1 1423 . 137 SER N N 111.42 0.1 1 1424 . 138 HIS H H 8.07 0.05 1 1425 . 138 HIS HA H 4.05 0.05 1 1426 . 138 HIS HB2 H 2.66 0.05 2 1427 . 138 HIS HB3 H 3.29 0.05 2 1428 . 138 HIS HD2 H 7.17 0.05 1 1429 . 138 HIS HE1 H 7.17 0.05 1 1430 . 138 HIS C C 176.2 0.1 1 1431 . 138 HIS CA C 59.09 0.1 1 1432 . 138 HIS CB C 27.55 0.1 1 1433 . 138 HIS N N 115.66 0.1 1 1434 . 139 ALA H H 7.36 0.05 1 1435 . 139 ALA HA H 3.55 0.05 1 1436 . 139 ALA HB H 1.46 0.05 1 1437 . 139 ALA C C 178.22 0.1 1 1438 . 139 ALA CA C 55.69 0.1 1 1439 . 139 ALA CB C 17.39 0.1 1 1440 . 139 ALA N N 123.09 0.1 1 1441 . 140 VAL H H 7.74 0.05 1 1442 . 140 VAL HA H 2.98 0.05 1 1443 . 140 VAL HB H 2.14 0.05 1 1444 . 140 VAL HG1 H 0.28 0.05 1 1445 . 140 VAL HG2 H 0.66 0.05 1 1446 . 140 VAL C C 176.53 0.1 1 1447 . 140 VAL CA C 66.31 0.1 1 1448 . 140 VAL CB C 29.88 0.1 1 1449 . 140 VAL CG1 C 23.92 0.1 1 1450 . 140 VAL CG2 C 23.62 0.1 1 1451 . 140 VAL N N 119.48 0.1 1 1452 . 141 GLY H H 8.33 0.05 1 1453 . 141 GLY HA2 H 2.75 0.05 2 1454 . 141 GLY HA3 H 1.91 0.05 2 1455 . 141 GLY C C 177.43 0.1 1 1456 . 141 GLY CA C 45.73 0.1 1 1457 . 141 GLY N N 108.45 0.1 1 1458 . 142 CYS H H 7.48 0.05 1 1459 . 142 CYS HA H 3.98 0.05 1 1460 . 142 CYS HB2 H 2.58 0.05 2 1461 . 142 CYS HB3 H 3.06 0.05 2 1462 . 142 CYS C C 175.98 0.1 1 1463 . 142 CYS CA C 62.56 0.1 1 1464 . 142 CYS CB C 25.84 0.1 1 1465 . 142 CYS N N 121.39 0.1 1 1466 . 143 ALA H H 7.55 0.05 1 1467 . 143 ALA HA H 3.59 0.05 1 1468 . 143 ALA HB H 1.25 0.05 1 1469 . 143 ALA C C 179.51 0.1 1 1470 . 143 ALA CA C 55.54 0.1 1 1471 . 143 ALA CB C 17.37 0.1 1 1472 . 143 ALA N N 125.42 0.1 1 1473 . 144 PHE H H 8.25 0.05 1 1474 . 144 PHE HA H 4.31 0.05 1 1475 . 144 PHE HB2 H 3.60 0.05 2 1476 . 144 PHE HB3 H 3.35 0.05 2 1477 . 144 PHE HD1 H 7.04 0.05 1 1478 . 144 PHE HD2 H 7.04 0.05 1 1479 . 144 PHE HE1 H 7.05 0.05 1 1480 . 144 PHE HE2 H 7.05 0.05 1 1481 . 144 PHE C C 177.44 0.1 1 1482 . 144 PHE CA C 56.81 0.1 1 1483 . 144 PHE CB C 36.62 0.1 1 1484 . 144 PHE N N 116.51 0.1 1 1485 . 145 ALA H H 7.47 0.05 1 1486 . 145 ALA HA H 4.18 0.05 1 1487 . 145 ALA HB H 1.58 0.05 1 1488 . 145 ALA C C 180.50 0.1 1 1489 . 145 ALA CA C 55.07 0.1 1 1490 . 145 ALA CB C 17.49 0.1 1 1491 . 145 ALA N N 121.60 0.1 1 1492 . 146 VAL H H 8.22 0.05 1 1493 . 146 VAL HA H 3.63 0.05 1 1494 . 146 VAL HB H 2.17 0.05 1 1495 . 146 VAL HG1 H 1.01 0.05 1 1496 . 146 VAL HG2 H 1.08 0.05 1 1497 . 146 VAL C C 177.43 0.1 1 1498 . 146 VAL CA C 66.04 0.1 1 1499 . 146 VAL CB C 31.48 0.1 1 1500 . 146 VAL CG1 C 21.82 0.1 1 1501 . 146 VAL CG2 C 22.36 0.1 1 1502 . 146 VAL N N 120.54 0.1 1 1503 . 147 CYS H H 8.29 0.05 1 1504 . 147 CYS HA H 4.11 0.05 1 1505 . 147 CYS HB2 H 3.22 0.05 1 1506 . 147 CYS HB3 H 3.22 0.05 1 1507 . 147 CYS C C 177.22 0.1 1 1508 . 147 CYS CA C 62.14 0.1 1 1509 . 147 CYS CB C 26.64 0.1 1 1510 . 147 CYS N N 120.54 0.1 1 1511 . 148 LEU H H 8.23 0.05 1 1512 . 148 LEU HA H 4.11 0.05 1 1513 . 148 LEU HB2 H 1.66 0.05 1 1514 . 148 LEU HB3 H 1.66 0.05 1 1515 . 148 LEU HG H 1.81 0.05 1 1516 . 148 LEU HD1 H 0.92 0.05 1 1517 . 148 LEU HD2 H 0.92 0.05 1 1518 . 148 LEU C C 179.40 0.1 1 1519 . 148 LEU CA C 57.98 0.1 1 1520 . 148 LEU CB C 41.41 0.1 1 1521 . 148 LEU CD1 C 24.71 0.1 1 1522 . 148 LEU CD2 C 23.27 0.1 1 1523 . 148 LEU N N 119.48 0.1 1 1524 . 149 GLU H H 8.29 0.05 1 1525 . 149 GLU HA H 4.08 0.05 1 1526 . 149 GLU HB2 H 2.33 0.05 2 1527 . 149 GLU HB3 H 2.14 0.05 2 1528 . 149 GLU HG2 H 2.52 0.05 1 1529 . 149 GLU HG3 H 2.52 0.05 1 1530 . 149 GLU C C 179.24 0.1 1 1531 . 149 GLU CA C 58.99 0.1 1 1532 . 149 GLU CB C 29.33 0.1 1 1533 . 149 GLU CG C 36.02 0.1 1 1534 . 149 GLU N N 121.18 0.1 1 1535 . 150 ARG H H 8.08 0.05 1 1536 . 150 ARG HA H 4.11 0.05 1 1537 . 150 ARG HB2 H 2.02 0.05 1 1538 . 150 ARG HB3 H 2.02 0.05 1 1539 . 150 ARG HG2 H 1.71 0.05 1 1540 . 150 ARG HG3 H 1.71 0.05 1 1541 . 150 ARG HD2 H 3.16 0.05 1 1542 . 150 ARG HD3 H 3.16 0.05 1 1543 . 150 ARG HE H 7.30 0.05 1 1544 . 150 ARG C C 178.45 0.1 1 1545 . 150 ARG CA C 58.88 0.1 1 1546 . 150 ARG CB C 30.15 0.1 1 1547 . 150 ARG CG C 27.68 0.1 1 1548 . 150 ARG CD C 43.97 0.1 1 1549 . 150 ARG N N 119.06 0.1 1 1550 . 150 ARG NE N 112.96 0.1 1 1551 . 151 LYS H H 8.01 0.05 1 1552 . 151 LYS HA H 4.16 0.05 1 1553 . 151 LYS HB2 H 2.01 0.05 1 1554 . 151 LYS HB3 H 2.01 0.05 1 1555 . 151 LYS HG2 H 1.52 0.05 1 1556 . 151 LYS HG3 H 1.52 0.05 1 1557 . 151 LYS HD2 H 1.71 0.05 1 1558 . 151 LYS HD3 H 1.71 0.05 1 1559 . 151 LYS HE2 H 3.02 0.05 1 1560 . 151 LYS HE3 H 3.02 0.05 1 1561 . 151 LYS C C 178.01 0.1 1 1562 . 151 LYS CA C 58.39 0.1 1 1563 . 151 LYS CB C 32.55 0.1 1 1564 . 151 LYS CG C 25.05 0.1 1 1565 . 151 LYS CD C 29.33 0.1 1 1566 . 151 LYS CE C 41.93 0.1 1 1567 . 151 LYS N N 119.69 0.1 1 1568 . 152 GLN H H 8.06 0.05 1 1569 . 152 GLN HA H 4.21 0.05 1 1570 . 152 GLN HB2 H 2.19 0.05 1 1571 . 152 GLN HB3 H 2.19 0.05 1 1572 . 152 GLN HG2 H 2.49 0.05 1 1573 . 152 GLN HG3 H 2.49 0.05 1 1574 . 152 GLN HE21 H 7.47 0.05 1 1575 . 152 GLN HE22 H 6.88 0.05 1 1576 . 152 GLN C C 176.84 0.1 1 1577 . 152 GLN CA C 56.92 0.1 1 1578 . 152 GLN CB C 28.46 0.1 1 1579 . 152 GLN CG C 33.89 0.1 1 1580 . 152 GLN N N 118.63 0.1 1 1581 . 152 GLN NE2 N 112.04 0.1 1 1582 . 153 ARG H H 7.97 0.05 1 1583 . 153 ARG HA H 4.25 0.05 1 1584 . 153 ARG HB2 H 1.92 0.05 1 1585 . 153 ARG HB3 H 1.92 0.05 1 1586 . 153 ARG HG2 H 1.70 0.05 2 1587 . 153 ARG HG3 H 1.77 0.05 2 1588 . 153 ARG HD2 H 3.24 0.05 1 1589 . 153 ARG HD3 H 3.24 0.05 1 1590 . 153 ARG C C 176.81 0.1 1 1591 . 153 ARG CA C 57.03 0.1 1 1592 . 153 ARG CB C 30.27 0.1 1 1593 . 153 ARG CG C 27.26 0.1 1 1594 . 153 ARG CD C 43.45 0.1 1 1595 . 153 ARG N N 119.69 0.1 1 1596 . 154 ARG H H 8.07 0.05 1 1597 . 154 ARG HA H 4.37 0.05 1 1598 . 154 ARG HB2 H 1.91 0.05 1 1599 . 154 ARG HB3 H 1.91 0.05 1 1600 . 154 ARG HG2 H 1.72 0.05 1 1601 . 154 ARG HG3 H 1.72 0.05 1 1602 . 154 ARG HD2 H 3.23 0.05 1 1603 . 154 ARG HD3 H 3.23 0.05 1 1604 . 154 ARG HE H 7.17 0.05 1 1605 . 154 ARG C C 176.73 0.1 1 1606 . 154 ARG CA C 56.63 0.1 1 1607 . 154 ARG CB C 30.57 0.1 1 1608 . 154 ARG CG C 27.12 0.1 1 1609 . 154 ARG CD C 43.32 0.1 1 1610 . 154 ARG N N 120.54 0.1 1 1611 . 154 ARG NE N 112.67 0.1 1 1612 . 155 THR H H 8.05 0.05 1 1613 . 155 THR HA H 4.31 0.05 1 1614 . 155 THR HB H 4.26 0.05 1 1615 . 155 THR HG2 H 1.25 0.05 1 1616 . 155 THR C C 174.45 0.1 1 1617 . 155 THR CA C 62.29 0.1 1 1618 . 155 THR CB C 69.42 0.1 1 1619 . 155 THR CG2 C 21.51 0.1 1 1620 . 155 THR N N 114.81 0.1 1 1621 . 156 ARG H H 8.19 0.05 1 1622 . 156 ARG HA H 4.34 0.05 1 1623 . 156 ARG HB2 H 1.87 0.05 1 1624 . 156 ARG HB3 H 1.87 0.05 1 1625 . 156 ARG HG2 H 1.69 0.05 1 1626 . 156 ARG HG3 H 1.69 0.05 1 1627 . 156 ARG HD2 H 3.22 0.05 1 1628 . 156 ARG HD3 H 3.22 0.05 1 1629 . 156 ARG HE H 7.17 0.05 1 1630 . 156 ARG C C 175.81 0.1 1 1631 . 156 ARG CA C 56.07 0.1 1 1632 . 156 ARG CB C 30.62 0.1 1 1633 . 156 ARG CG C 26.83 0.1 1 1634 . 156 ARG CD C 43.23 0.1 1 1635 . 156 ARG N N 123.30 0.1 1 1636 . 156 ARG NE N 112.67 0.1 1 1637 . 157 ALA H H 8.22 0.05 1 1638 . 157 ALA HA H 4.30 0.05 1 1639 . 157 ALA HB H 1.41 0.05 1 1640 . 157 ALA C C 177.13 0.1 1 1641 . 157 ALA CA C 52.36 0.1 1 1642 . 157 ALA CB C 19.07 0.1 1 1643 . 157 ALA N N 125.42 0.1 1 1644 . 158 ALA H H 8.16 0.05 1 1645 . 158 ALA HA H 4.31 0.05 1 1646 . 158 ALA HB H 1.43 0.05 1 1647 . 158 ALA C C 177.01 0.1 1 1648 . 158 ALA CA C 52.03 0.1 1 1649 . 158 ALA CB C 19.20 0.1 1 1650 . 158 ALA N N 123.51 0.1 1 1651 . 159 ALA H H 8.21 0.05 1 1652 . 159 ALA HA H 4.38 0.05 1 1653 . 159 ALA HB H 1.42 0.05 1 1654 . 159 ALA C C 176.54 0.1 1 1655 . 159 ALA CA C 52.14 0.1 1 1656 . 159 ALA CB C 19.26 0.1 1 1657 . 159 ALA N N 123.94 0.1 1 1658 . 160 SER H H 7.85 0.05 1 1659 . 160 SER HA H 4.26 0.05 1 1660 . 160 SER HB2 H 3.86 0.05 1 1661 . 160 SER HB3 H 3.86 0.05 1 1662 . 160 SER CA C 59.64 0.1 1 1663 . 160 SER CB C 64.63 0.1 1 1664 . 160 SER N N 120.97 0.1 1 stop_ save_ save_assigned_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_set_1 _Mol_system_component_name GPpY_peptide_one _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ALA H H 8.06 0.05 1 2 . 1 ALA HA H 4.92 0.05 1 3 . 1 ALA HB H 1.43 0.05 1 4 . 2 TYR H H 8.32 0.05 1 5 . 2 TYR HA H 5.82 0.05 1 6 . 2 TYR HB2 H 3.12 0.05 2 7 . 2 TYR HB3 H 3.04 0.05 2 8 . 2 TYR HD1 H 7.02 0.05 1 9 . 2 TYR HD2 H 7.02 0.05 1 10 . 2 TYR HE1 H 6.61 0.05 1 11 . 2 TYR HE2 H 6.61 0.05 1 12 . 2 TYR CD1 C 133.71 0.1 1 13 . 2 TYR CD2 C 133.71 0.1 1 14 . 2 TYR CE1 C 118.03 0.1 1 15 . 2 TYR CE2 C 118.03 0.1 1 16 . 2 TYR N N 117.60 0.1 1 17 . 3 ILE H H 8.42 0.05 1 18 . 3 ILE HA H 4.30 0.05 1 19 . 3 ILE HB H 1.92 0.05 1 20 . 3 ILE HG12 H 1.84 0.05 2 21 . 3 ILE HG13 H 1.39 0.05 2 22 . 3 ILE HG2 H 1.20 0.05 1 23 . 3 ILE HD1 H 1.03 0.05 1 24 . 3 ILE CA C 61.32 0.1 1 25 . 3 ILE CB C 37.83 0.1 1 26 . 3 ILE CG1 C 28.36 0.1 1 27 . 3 ILE CG2 C 18.18 0.1 1 28 . 3 ILE CD1 C 12.44 0.1 1 29 . 3 ILE N N 121.43 0.1 1 30 . 4 GLY H H 7.71 0.05 1 31 . 4 GLY HA2 H 2.73 0.05 2 32 . 4 GLY HA3 H 2.51 0.05 2 33 . 4 GLY N N 113.75 0.1 1 34 . 5 PRO HA H 4.24 0.05 1 35 . 5 PRO HB2 H 1.97 0.05 2 36 . 5 PRO HB3 H 2.22 0.05 2 37 . 5 PRO HG2 H 1.78 0.05 2 38 . 5 PRO HG3 H 2.08 0.05 2 39 . 5 PRO HD2 H 2.60 0.05 2 40 . 5 PRO HD3 H 3.48 0.05 2 41 . 5 PRO CA C 63.17 0.1 1 42 . 5 PRO CB C 32.59 0.1 1 43 . 5 PRO CG C 27.81 0.1 1 44 . 5 PRO CD C 49.99 0.1 1 45 . 6 PTR HD1 H 7.38 0.05 3 46 . 6 PTR HD2 H 7.38 0.05 3 47 . 6 PTR HE1 H 7.13 0.05 3 48 . 6 PTR HE2 H 7.13 0.05 3 49 . 7 LEU H H 7.07 0.05 1 50 . 7 LEU HA H 4.09 0.05 1 51 . 7 LEU HB2 H 1.47 0.05 1 52 . 7 LEU HB3 H 1.47 0.05 1 53 . 7 LEU HG H 1.54 0.05 1 54 . 7 LEU HD1 H 0.86 0.05 1 55 . 7 LEU HD2 H 0.83 0.05 1 56 . 7 LEU CA C 56.30 0.1 1 57 . 7 LEU CB C 43.65 0.1 1 58 . 7 LEU CG C 26.98 0.1 1 59 . 7 LEU CD1 C 25.01 0.1 1 60 . 7 LEU CD2 C 24.02 0.1 1 61 . 7 LEU N N 130.28 0.1 1 stop_ save_