data_17421 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human protein C6orf130 in complex with ADP-ribose ; _BMRB_accession_number 17421 _BMRB_flat_file_name bmr17421.str _Entry_type original _Submission_date 2011-01-22 _Accession_date 2011-01-22 _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 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 874 "13C chemical shifts" 649 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15593 'unbound C6orf130' stop_ _Original_release_date 2011-03-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of human C6orf130, a putative macro domain.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C6orf130 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C6orf130 $C6orf130 ADENOSINE-5-DIPHOSPHORIBOSE $APR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C6orf130 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C6orf130 _Molecular_mass 16904.613 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; GSSLNEDPEGSRITYVKGDL FACPKTDSLAHCISEDCRMG AGIAVLFKKKFGGVQELLNQ QKKSGEVAVLKRDGRYIYYL ITKKRASHKPTYENLQKSLE AMKSHCLKNGVTDLSMPRIG CGLDRLQWENVSAMIEEVFE ATDIKITVYTL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 SER 3 4 SER 4 5 LEU 5 6 ASN 6 7 GLU 7 8 ASP 8 9 PRO 9 10 GLU 10 11 GLY 11 12 SER 12 13 ARG 13 14 ILE 14 15 THR 15 16 TYR 16 17 VAL 17 18 LYS 18 19 GLY 19 20 ASP 20 21 LEU 21 22 PHE 22 23 ALA 23 24 CYS 24 25 PRO 25 26 LYS 26 27 THR 27 28 ASP 28 29 SER 29 30 LEU 30 31 ALA 31 32 HIS 32 33 CYS 33 34 ILE 34 35 SER 35 36 GLU 36 37 ASP 37 38 CYS 38 39 ARG 39 40 MET 40 41 GLY 41 42 ALA 42 43 GLY 43 44 ILE 44 45 ALA 45 46 VAL 46 47 LEU 47 48 PHE 48 49 LYS 49 50 LYS 50 51 LYS 51 52 PHE 52 53 GLY 53 54 GLY 54 55 VAL 55 56 GLN 56 57 GLU 57 58 LEU 58 59 LEU 59 60 ASN 60 61 GLN 61 62 GLN 62 63 LYS 63 64 LYS 64 65 SER 65 66 GLY 66 67 GLU 67 68 VAL 68 69 ALA 69 70 VAL 70 71 LEU 71 72 LYS 72 73 ARG 73 74 ASP 74 75 GLY 75 76 ARG 76 77 TYR 77 78 ILE 78 79 TYR 79 80 TYR 80 81 LEU 81 82 ILE 82 83 THR 83 84 LYS 84 85 LYS 85 86 ARG 86 87 ALA 87 88 SER 88 89 HIS 89 90 LYS 90 91 PRO 91 92 THR 92 93 TYR 93 94 GLU 94 95 ASN 95 96 LEU 96 97 GLN 97 98 LYS 98 99 SER 99 100 LEU 100 101 GLU 101 102 ALA 102 103 MET 103 104 LYS 104 105 SER 105 106 HIS 106 107 CYS 107 108 LEU 108 109 LYS 109 110 ASN 110 111 GLY 111 112 VAL 112 113 THR 113 114 ASP 114 115 LEU 115 116 SER 116 117 MET 117 118 PRO 118 119 ARG 119 120 ILE 120 121 GLY 121 122 CYS 122 123 GLY 123 124 LEU 124 125 ASP 125 126 ARG 126 127 LEU 127 128 GLN 128 129 TRP 129 130 GLU 130 131 ASN 131 132 VAL 132 133 SER 133 134 ALA 134 135 MET 135 136 ILE 136 137 GLU 137 138 GLU 138 139 VAL 139 140 PHE 140 141 GLU 141 142 ALA 142 143 THR 143 144 ASP 144 145 ILE 145 146 LYS 146 147 ILE 147 148 THR 148 149 VAL 149 150 TYR 150 151 THR 151 152 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 10164 "A1pp domain" 94.04 149 100.00 100.00 2.76e-100 BMRB 15593 C6orf130 100.00 160 99.34 99.34 1.38e-106 PDB 2EEE "Solution Structure Of The A1pp Domain From Human Protein C6orf130" 94.04 149 100.00 100.00 2.76e-100 PDB 2L8R "Solution Structure Of Human Protein C6orf130 In Complex With Adp- Ribose" 100.00 151 100.00 100.00 1.89e-107 PDB 2LGR "Solution Structure Of Human Protein C6orf130, A Putative Macro Domain" 100.00 160 99.34 99.34 1.38e-106 PDB 4J5Q "Targ1 (c6orf130), Terminal Adp-ribose Glycohydrolase 1, Apo Structure" 96.69 146 100.00 100.00 1.22e-103 PDB 4J5R "Targ1 (c6orf130), Terminal Adp-ribose Glycohydrolase 1 Bound To Adp- Hpd" 94.04 146 100.00 100.00 5.36e-100 PDB 4J5S "Targ1 (c6orf130), Terminal Adp-ribose Glycohydrolase 1 Adp-ribose Complex" 94.04 146 100.00 100.00 5.36e-100 DBJ BAF83628 "unnamed protein product [Homo sapiens]" 100.00 152 99.34 99.34 1.09e-106 DBJ BAG36161 "unnamed protein product [Homo sapiens]" 100.00 152 99.34 99.34 1.09e-106 GB AAH11709 "Chromosome 6 open reading frame 130 [Homo sapiens]" 100.00 152 99.34 99.34 1.09e-106 GB AIC53444 "C6orf130, partial [synthetic construct]" 100.00 152 99.34 99.34 1.09e-106 GB AIC58012 "C6orf130, partial [synthetic construct]" 98.68 152 99.33 100.00 1.46e-105 GB EAX04010 "chromosome 6 open reading frame 130, isoform CRA_a [Homo sapiens]" 52.32 86 100.00 100.00 1.83e-49 GB EAX04011 "chromosome 6 open reading frame 130, isoform CRA_b [Homo sapiens]" 100.00 152 99.34 99.34 1.09e-106 REF NP_001181654 "O-acetyl-ADP-ribose deacetylase C6orf130 homolog [Macaca mulatta]" 100.00 152 99.34 99.34 1.09e-106 REF NP_659500 "O-acetyl-ADP-ribose deacetylase 1 [Homo sapiens]" 100.00 152 99.34 99.34 1.09e-106 REF XP_001117219 "PREDICTED: uncharacterized protein C6orf130-like isoform 2 [Macaca mulatta]" 100.00 152 99.34 99.34 1.09e-106 REF XP_001117235 "PREDICTED: uncharacterized protein C6orf130-like isoform 3 [Macaca mulatta]" 100.00 152 99.34 99.34 1.09e-106 REF XP_001174030 "PREDICTED: O-acetyl-ADP-ribose deacetylase 1 [Pan troglodytes]" 100.00 152 99.34 99.34 1.09e-106 SP Q9Y530 "RecName: Full=O-acetyl-ADP-ribose deacetylase 1" 100.00 152 99.34 99.34 1.09e-106 stop_ save_ ############# # Ligands # ############# save_APR _Saveframe_category ligand _Mol_type non-polymer _Name_common "APR (ADENOSINE-5-DIPHOSPHORIBOSE)" _BMRB_code . _PDB_code APR _Molecular_mass 559.316 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Feb 16 11:58:47 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? O4D O4D O . 0 . ? O1D O1D O . 0 . ? C1D C1D C . 0 . ? O2D O2D O . 0 . ? C2D C2D C . 0 . ? O3D O3D O . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? H2 H2 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H8 H8 H . 0 . ? H'1 H'1 H . 0 . ? H'2 H'2 H . 0 . ? HO'2 HO'2 H . 0 . ? H'3 H'3 H . 0 . ? HO'3 HO'3 H . 0 . ? H'4 H'4 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOA2 HOA2 H . 0 . ? HOB2 HOB2 H . 0 . ? H5R1 H5R1 H . 0 . ? H5R2 H5R2 H . 0 . ? HOR1 HOR1 H . 0 . ? HR'1 HR'1 H . 0 . ? HOR2 HOR2 H . 0 . ? HR'2 HR'2 H . 0 . ? HOR3 HOR3 H . 0 . ? HR'3 HR'3 H . 0 . ? HR'4 HR'4 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 N1 C2 ? ? DOUB N1 C6 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 N9 ? ? SING C5 C6 ? ? SING C5 N7 ? ? SING C6 N6 ? ? SING N6 H61 ? ? SING N6 H62 ? ? DOUB N7 C8 ? ? SING C8 N9 ? ? SING C8 H8 ? ? SING N9 C1' ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H'1 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H'2 ? ? SING O2' HO'2 ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H'3 ? ? SING O3' HO'3 ? ? SING O4' C4' ? ? SING C4' C5' ? ? SING C4' H'4 ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING O2A HOA2 ? ? SING O3A PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O5D ? ? SING O2B HOB2 ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H5R1 ? ? SING C5D H5R2 ? ? SING O4D C1D ? ? SING O4D C4D ? ? SING O1D C1D ? ? SING O1D HOR1 ? ? SING C1D C2D ? ? SING C1D HR'1 ? ? SING O2D C2D ? ? SING O2D HOR2 ? ? SING C2D C3D ? ? SING C2D HR'2 ? ? SING O3D C3D ? ? SING O3D HOR3 ? ? SING C3D C4D ? ? SING C3D HR'3 ? ? SING C4D HR'4 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C6orf130 Human 9606 Eukaryota Metazoa Homo sapiens 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 $APR 'obtained from a vendor' . Escherichia coli SG13009[pREP4] pQE30 $C6orf130 'recombinant technology' . Escherichia coli SG13009[pREP4] pQE30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '0.75 mM C6orf130 U-15N/13C, 1.875 mM ADP-ribose, 20 mM BisTris, 200 mM sodium chloride, 2 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C6orf130 0.75 mM '[U-100% 13C; U-100% 15N]' $APR 1.875 mM 'natural abundance' BisTris 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample save_ save_3D_F1-13C-flitered/F3-13C-edited_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C-flitered/F3-13C-edited 1H-13C NOESY aliphatic' _Sample_label $sample 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' 200 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $citations $citations 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name C6orf130 _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 2 SER H H 8.279 0.02 1 2 3 2 SER HA H 4.495 0.006 1 3 3 2 SER HB3 H 3.925 0.010 2 4 3 2 SER C C 174.925 0.15 1 5 3 2 SER CA C 58.844 0.048 1 6 3 2 SER CB C 64.140 0.15 1 7 3 2 SER N N 114.681 0.15 1 8 4 3 SER H H 8.302 0.02 1 9 4 3 SER HA H 4.500 0.02 1 10 4 3 SER HB3 H 3.905 0.02 2 11 4 3 SER CA C 58.825 0.044 1 12 4 3 SER CB C 64.048 0.014 1 13 4 3 SER N N 117.758 0.15 1 14 5 4 LEU H H 8.373 0.02 1 15 5 4 LEU HA H 4.331 0.002 1 16 5 4 LEU HB3 H 1.631 0.02 2 17 5 4 LEU HG H 1.483 0.002 1 18 5 4 LEU HD1 H 0.900 0.02 1 19 5 4 LEU HD2 H 0.850 0.016 1 20 5 4 LEU C C 177.182 0.15 1 21 5 4 LEU CA C 55.969 0.15 1 22 5 4 LEU CB C 42.504 0.15 1 23 5 4 LEU CG C 27.026 0.15 1 24 5 4 LEU CD1 C 25.035 0.15 2 25 5 4 LEU CD2 C 23.704 0.076 2 26 5 4 LEU N N 123.763 0.15 1 27 6 5 ASN H H 8.374 0.02 1 28 6 5 ASN HA H 4.710 0.003 1 29 6 5 ASN HB2 H 2.758 0.048 2 30 6 5 ASN HB3 H 2.854 0.02 2 31 6 5 ASN HD21 H 6.931 0.02 2 32 6 5 ASN HD22 H 7.617 0.008 2 33 6 5 ASN C C 175.010 0.15 1 34 6 5 ASN CA C 53.794 0.15 1 35 6 5 ASN CB C 39.320 0.028 1 36 6 5 ASN N N 118.924 0.15 1 37 6 5 ASN ND2 N 113.064 0.049 1 38 7 6 GLU H H 8.271 0.003 1 39 7 6 GLU HA H 4.321 0.001 1 40 7 6 GLU HB2 H 2.073 0.009 2 41 7 6 GLU HB3 H 1.903 0.010 2 42 7 6 GLU HG2 H 2.243 0.001 2 43 7 6 GLU HG3 H 2.101 0.02 2 44 7 6 GLU C C 175.945 0.15 1 45 7 6 GLU CA C 56.676 0.15 1 46 7 6 GLU CB C 30.959 0.074 1 47 7 6 GLU CG C 36.675 0.012 1 48 7 6 GLU N N 120.989 0.15 1 49 8 7 ASP H H 8.362 0.02 1 50 8 7 ASP HA H 4.900 0.003 1 51 8 7 ASP HB2 H 2.546 0.002 2 52 8 7 ASP HB3 H 2.744 0.012 2 53 8 7 ASP C C 175.949 0.15 1 54 8 7 ASP CA C 52.961 0.15 1 55 8 7 ASP CB C 41.280 0.029 1 56 8 7 ASP N N 122.716 0.15 1 57 9 8 PRO HA H 4.461 0.006 1 58 9 8 PRO HB2 H 2.325 0.005 2 59 9 8 PRO HB3 H 1.997 0.007 2 60 9 8 PRO HG3 H 2.050 0.003 2 61 9 8 PRO HD2 H 3.823 0.006 2 62 9 8 PRO HD3 H 3.868 0.018 2 63 9 8 PRO C C 177.495 0.15 1 64 9 8 PRO CA C 63.834 0.15 1 65 9 8 PRO CB C 32.507 0.080 1 66 9 8 PRO CG C 27.570 0.15 1 67 9 8 PRO CD C 50.914 0.011 1 68 10 9 GLU H H 8.519 0.02 1 69 10 9 GLU HA H 4.353 0.010 1 70 10 9 GLU HB2 H 1.980 0.001 2 71 10 9 GLU HB3 H 2.129 0.013 2 72 10 9 GLU HG3 H 2.332 0.014 2 73 10 9 GLU C C 177.338 0.15 1 74 10 9 GLU CA C 57.036 0.15 1 75 10 9 GLU CB C 30.443 0.202 1 76 10 9 GLU CG C 36.732 0.15 1 77 10 9 GLU N N 120.405 0.15 1 78 11 10 GLY H H 8.277 0.02 1 79 11 10 GLY HA2 H 4.073 0.011 2 80 11 10 GLY HA3 H 3.998 0.02 2 81 11 10 GLY C C 174.051 0.15 1 82 11 10 GLY CA C 45.668 0.017 1 83 11 10 GLY N N 109.695 0.15 1 84 12 11 SER H H 8.232 0.004 1 85 12 11 SER HA H 4.628 0.004 1 86 12 11 SER HB2 H 3.918 0.001 2 87 12 11 SER HB3 H 4.001 0.003 2 88 12 11 SER C C 174.905 0.15 1 89 12 11 SER CA C 58.747 0.15 1 90 12 11 SER CB C 64.406 0.109 1 91 12 11 SER N N 115.573 0.15 1 92 13 12 ARG H H 9.385 0.001 1 93 13 12 ARG HA H 4.336 0.010 1 94 13 12 ARG HB2 H 1.910 0.001 2 95 13 12 ARG HB3 H 1.988 0.02 2 96 13 12 ARG HG2 H 1.739 0.02 2 97 13 12 ARG HG3 H 1.608 0.001 2 98 13 12 ARG HD2 H 3.165 0.007 2 99 13 12 ARG HD3 H 3.425 0.008 2 100 13 12 ARG HE H 7.549 0.002 1 101 13 12 ARG C C 176.161 0.15 1 102 13 12 ARG CA C 57.056 0.15 1 103 13 12 ARG CB C 30.553 0.083 1 104 13 12 ARG CG C 26.693 0.017 1 105 13 12 ARG CD C 42.747 0.007 1 106 13 12 ARG N N 125.530 0.15 1 107 13 12 ARG NE N 84.399 0.15 1 108 14 13 ILE H H 8.241 0.005 1 109 14 13 ILE HA H 4.365 0.006 1 110 14 13 ILE HB H 1.554 0.001 1 111 14 13 ILE HG12 H 0.576 0.001 2 112 14 13 ILE HG13 H 1.532 0.02 2 113 14 13 ILE HG2 H 0.199 0.002 1 114 14 13 ILE HD1 H 0.896 0.013 1 115 14 13 ILE C C 176.239 0.15 1 116 14 13 ILE CA C 61.692 0.15 1 117 14 13 ILE CB C 40.290 0.15 1 118 14 13 ILE CG1 C 28.336 0.030 1 119 14 13 ILE CG2 C 17.850 0.15 1 120 14 13 ILE CD1 C 14.475 0.15 1 121 14 13 ILE N N 119.601 0.15 1 122 15 14 THR H H 8.493 0.017 1 123 15 14 THR HA H 4.390 0.011 1 124 15 14 THR HB H 3.952 0.005 1 125 15 14 THR HG2 H 1.132 0.001 1 126 15 14 THR C C 172.103 0.15 1 127 15 14 THR CA C 62.058 0.15 1 128 15 14 THR CB C 70.627 0.15 1 129 15 14 THR CG2 C 21.593 0.15 1 130 15 14 THR N N 124.551 0.15 1 131 16 15 TYR H H 8.754 0.005 1 132 16 15 TYR HA H 5.112 0.006 1 133 16 15 TYR HB2 H 2.684 0.008 2 134 16 15 TYR HB3 H 2.918 0.016 2 135 16 15 TYR HD1 H 7.131 0.02 3 136 16 15 TYR HD2 H 7.131 0.02 3 137 16 15 TYR HE1 H 6.843 0.002 3 138 16 15 TYR HE2 H 6.843 0.002 3 139 16 15 TYR C C 176.142 0.15 1 140 16 15 TYR CA C 58.265 0.15 1 141 16 15 TYR CB C 39.925 0.15 1 142 16 15 TYR CD1 C 133.862 0.15 3 143 16 15 TYR CE1 C 117.390 0.15 3 144 16 15 TYR N N 124.750 0.15 1 145 17 16 VAL H H 8.621 0.004 1 146 17 16 VAL HA H 4.052 0.005 1 147 17 16 VAL HB H 0.748 0.004 1 148 17 16 VAL HG1 H 0.658 0.005 1 149 17 16 VAL HG2 H 0.401 0.02 1 150 17 16 VAL C C 174.268 0.15 1 151 17 16 VAL CA C 61.249 0.15 1 152 17 16 VAL CB C 35.494 0.15 1 153 17 16 VAL CG1 C 22.047 0.15 2 154 17 16 VAL CG2 C 22.154 0.15 2 155 17 16 VAL N N 124.501 0.15 1 156 18 17 LYS H H 8.333 0.011 1 157 18 17 LYS HA H 5.021 0.02 1 158 18 17 LYS HB2 H 1.845 0.003 2 159 18 17 LYS HB3 H 1.634 0.003 2 160 18 17 LYS HG2 H 1.421 0.017 2 161 18 17 LYS HG3 H 1.295 0.013 2 162 18 17 LYS HD3 H 1.693 0.013 2 163 18 17 LYS HE3 H 2.959 0.013 2 164 18 17 LYS C C 176.046 0.15 1 165 18 17 LYS CA C 54.822 0.15 1 166 18 17 LYS CB C 32.559 0.049 1 167 18 17 LYS CG C 25.034 0.121 1 168 18 17 LYS CD C 29.585 0.15 1 169 18 17 LYS CE C 42.473 0.15 1 170 18 17 LYS N N 127.903 0.15 1 171 19 18 GLY H H 8.905 0.003 1 172 19 18 GLY HA2 H 3.866 0.001 2 173 19 18 GLY HA3 H 4.329 0.003 2 174 19 18 GLY C C 170.016 0.15 1 175 19 18 GLY CA C 45.010 0.003 1 176 19 18 GLY N N 116.781 0.15 1 177 20 19 ASP H H 7.716 0.002 1 178 20 19 ASP HA H 4.587 0.006 1 179 20 19 ASP HB2 H 2.687 0.012 2 180 20 19 ASP HB3 H 2.640 0.008 2 181 20 19 ASP C C 178.023 0.15 1 182 20 19 ASP CA C 53.674 0.15 1 183 20 19 ASP CB C 42.214 0.15 1 184 20 19 ASP N N 116.211 0.15 1 185 21 20 LEU H H 10.437 0.006 1 186 21 20 LEU HA H 2.951 0.004 1 187 21 20 LEU HB2 H 0.952 0.010 2 188 21 20 LEU HB3 H 0.863 0.006 2 189 21 20 LEU HG H 0.491 0.026 1 190 21 20 LEU HD1 H 0.291 0.007 1 191 21 20 LEU HD2 H 0.425 0.008 1 192 21 20 LEU C C 176.473 0.15 1 193 21 20 LEU CA C 57.810 0.15 1 194 21 20 LEU CB C 44.188 0.15 1 195 21 20 LEU CG C 26.565 0.15 1 196 21 20 LEU CD1 C 27.948 0.15 2 197 21 20 LEU CD2 C 24.807 0.15 2 198 21 20 LEU N N 131.930 0.15 1 199 22 21 PHE H H 8.065 0.008 1 200 22 21 PHE HA H 3.912 0.02 1 201 22 21 PHE HB2 H 3.131 0.002 2 202 22 21 PHE HB3 H 2.832 0.002 2 203 22 21 PHE HD1 H 7.287 0.009 3 204 22 21 PHE HD2 H 7.287 0.009 3 205 22 21 PHE HE1 H 6.509 0.002 3 206 22 21 PHE HE2 H 6.509 0.002 3 207 22 21 PHE HZ H 5.756 0.02 1 208 22 21 PHE C C 175.891 0.15 1 209 22 21 PHE CA C 60.739 0.15 1 210 22 21 PHE CB C 37.052 0.002 1 211 22 21 PHE CD1 C 131.329 0.15 3 212 22 21 PHE CE1 C 131.014 0.15 3 213 22 21 PHE CZ C 129.057 0.15 1 214 22 21 PHE N N 109.740 0.15 1 215 23 22 ALA H H 7.781 0.02 1 216 23 22 ALA HA H 4.549 0.02 1 217 23 22 ALA HB H 1.515 0.004 1 218 23 22 ALA C C 177.224 0.15 1 219 23 22 ALA CA C 51.659 0.15 1 220 23 22 ALA CB C 18.793 0.15 1 221 23 22 ALA N N 123.497 0.15 1 222 24 23 CYS H H 7.542 0.02 1 223 24 23 CYS HA H 4.616 0.02 1 224 24 23 CYS HB2 H 3.467 0.001 2 225 24 23 CYS HB3 H 2.510 0.001 2 226 24 23 CYS C C 171.079 0.15 1 227 24 23 CYS CA C 57.298 0.15 1 228 24 23 CYS CB C 26.006 0.15 1 229 24 23 CYS N N 119.699 0.15 1 230 25 24 PRO HA H 4.409 0.02 1 231 25 24 PRO HB2 H 2.348 0.02 2 232 25 24 PRO HB3 H 1.863 0.004 2 233 25 24 PRO HG3 H 2.160 0.02 2 234 25 24 PRO C C 178.848 0.15 1 235 25 24 PRO CA C 64.270 0.15 1 236 25 24 PRO CB C 32.134 0.011 1 237 26 25 LYS H H 8.763 0.008 1 238 26 25 LYS HA H 4.156 0.016 1 239 26 25 LYS HB3 H 1.945 0.015 2 240 26 25 LYS HG2 H 1.632 0.02 2 241 26 25 LYS HG3 H 1.546 0.016 2 242 26 25 LYS HD3 H 1.772 0.005 2 243 26 25 LYS HE3 H 3.054 0.02 2 244 26 25 LYS C C 175.733 0.15 1 245 26 25 LYS CA C 58.697 0.060 1 246 26 25 LYS CB C 32.388 0.068 1 247 26 25 LYS CG C 25.470 0.075 1 248 26 25 LYS CD C 29.653 0.066 1 249 26 25 LYS CE C 42.257 0.15 1 250 26 25 LYS N N 123.054 0.15 1 251 27 26 THR H H 7.083 0.018 1 252 27 26 THR HA H 4.173 0.003 1 253 27 26 THR HB H 4.539 0.001 1 254 27 26 THR HG2 H 1.239 0.007 1 255 27 26 THR C C 176.250 0.15 1 256 27 26 THR CA C 61.416 0.15 1 257 27 26 THR CB C 69.010 0.15 1 258 27 26 THR CG2 C 22.298 0.028 1 259 27 26 THR N N 102.818 0.15 1 260 28 27 ASP H H 7.681 0.02 1 261 28 27 ASP HA H 4.504 0.014 1 262 28 27 ASP HB2 H 2.892 0.012 2 263 28 27 ASP HB3 H 2.695 0.02 2 264 28 27 ASP C C 177.914 0.15 1 265 28 27 ASP CA C 55.463 0.15 1 266 28 27 ASP CB C 40.577 0.045 1 267 28 27 ASP N N 125.321 0.15 1 268 29 28 SER H H 8.496 0.008 1 269 29 28 SER HA H 5.163 0.02 1 270 29 28 SER HB2 H 4.118 0.003 2 271 29 28 SER HB3 H 4.400 0.02 2 272 29 28 SER HG H 6.358 0.004 1 273 29 28 SER C C 172.528 0.15 1 274 29 28 SER CA C 61.886 0.15 1 275 29 28 SER CB C 65.395 0.007 1 276 29 28 SER N N 119.146 0.15 1 277 30 29 LEU H H 8.482 0.011 1 278 30 29 LEU HA H 6.110 0.010 1 279 30 29 LEU HB2 H 1.768 0.009 2 280 30 29 LEU HB3 H 1.482 0.02 2 281 30 29 LEU HG H 1.520 0.02 1 282 30 29 LEU HD1 H 0.690 0.02 1 283 30 29 LEU HD2 H 0.722 0.010 1 284 30 29 LEU C C 176.261 0.15 1 285 30 29 LEU CA C 54.091 0.15 1 286 30 29 LEU CB C 49.312 0.15 1 287 30 29 LEU CG C 28.301 0.15 1 288 30 29 LEU CD1 C 25.695 0.15 2 289 30 29 LEU CD2 C 26.329 0.15 2 290 30 29 LEU N N 121.721 0.15 1 291 31 30 ALA H H 7.699 0.02 1 292 31 30 ALA HA H 5.828 0.001 1 293 31 30 ALA HB H 1.375 0.007 1 294 31 30 ALA C C 174.345 0.15 1 295 31 30 ALA CA C 50.931 0.15 1 296 31 30 ALA CB C 24.920 0.030 1 297 31 30 ALA N N 118.937 0.15 1 298 32 31 HIS H H 7.924 0.02 1 299 32 31 HIS HA H 4.605 0.02 1 300 32 31 HIS HB2 H 2.849 0.02 2 301 32 31 HIS HB3 H 2.847 0.006 2 302 32 31 HIS HD1 H 8.420 0.02 1 303 32 31 HIS HD2 H 5.570 0.02 1 304 32 31 HIS HE1 H 7.022 0.02 1 305 32 31 HIS C C 172.741 0.15 1 306 32 31 HIS CA C 56.225 0.15 1 307 32 31 HIS CB C 31.832 0.15 1 308 32 31 HIS CD2 C 115.736 0.15 1 309 32 31 HIS CE1 C 132.567 0.15 1 310 32 31 HIS N N 111.384 0.15 1 311 32 31 HIS ND1 N 163.811 0.15 1 312 33 32 CYS H H 9.348 0.02 1 313 33 32 CYS HA H 5.268 0.007 1 314 33 32 CYS HB2 H 3.126 0.002 2 315 33 32 CYS HB3 H 3.045 0.010 2 316 33 32 CYS HG H 1.475 0.02 1 317 33 32 CYS C C 175.672 0.15 1 318 33 32 CYS CA C 59.023 0.15 1 319 33 32 CYS CB C 30.622 0.15 1 320 33 32 CYS N N 117.585 0.15 1 321 34 33 ILE H H 9.400 0.02 1 322 34 33 ILE HA H 4.779 0.002 1 323 34 33 ILE HB H 2.188 0.02 1 324 34 33 ILE HG12 H 0.476 0.02 2 325 34 33 ILE HG13 H 1.273 0.02 2 326 34 33 ILE HG2 H 0.718 0.002 1 327 34 33 ILE HD1 H 0.988 0.02 1 328 34 33 ILE C C 173.366 0.15 1 329 34 33 ILE CA C 61.571 0.15 1 330 34 33 ILE CB C 43.555 0.15 1 331 34 33 ILE CG1 C 26.921 0.004 1 332 34 33 ILE CG2 C 20.227 0.15 1 333 34 33 ILE CD1 C 16.728 0.15 1 334 34 33 ILE N N 119.070 0.15 1 335 35 34 SER H H 7.755 0.02 1 336 35 34 SER HA H 5.034 0.007 1 337 35 34 SER HB2 H 3.599 0.02 2 338 35 34 SER HB3 H 3.258 0.02 2 339 35 34 SER HG H 5.729 0.02 1 340 35 34 SER C C 175.698 0.15 1 341 35 34 SER CA C 56.182 0.15 1 342 35 34 SER CB C 66.086 0.053 1 343 35 34 SER N N 111.209 0.15 1 344 36 35 GLU H H 8.186 0.012 1 345 36 35 GLU HA H 3.755 0.02 1 346 36 35 GLU HB2 H 2.397 0.02 2 347 36 35 GLU HB3 H 2.182 0.005 2 348 36 35 GLU HG2 H 2.398 0.02 2 349 36 35 GLU HG3 H 2.506 0.002 2 350 36 35 GLU C C 177.709 0.15 1 351 36 35 GLU CA C 59.764 0.140 1 352 36 35 GLU CB C 30.556 0.061 1 353 36 35 GLU CG C 37.968 0.053 1 354 36 35 GLU N N 118.588 0.15 1 355 37 36 ASP H H 7.445 0.005 1 356 37 36 ASP HA H 4.308 0.006 1 357 37 36 ASP HB2 H 2.689 0.02 2 358 37 36 ASP HB3 H 2.838 0.001 2 359 37 36 ASP C C 176.046 0.15 1 360 37 36 ASP CA C 55.341 0.15 1 361 37 36 ASP CB C 40.780 0.025 1 362 37 36 ASP N N 113.755 0.15 1 363 38 37 CYS H H 8.252 0.02 1 364 38 37 CYS HA H 3.771 0.001 1 365 38 37 CYS HB2 H 3.052 0.001 2 366 38 37 CYS HB3 H 2.787 0.001 2 367 38 37 CYS HG H 1.763 0.02 1 368 38 37 CYS C C 173.246 0.15 1 369 38 37 CYS CA C 61.589 0.15 1 370 38 37 CYS CB C 25.988 0.15 1 371 38 37 CYS N N 112.502 0.15 1 372 39 38 ARG H H 7.763 0.002 1 373 39 38 ARG HA H 4.063 0.02 1 374 39 38 ARG HB2 H 1.690 0.004 2 375 39 38 ARG HB3 H 1.800 0.02 2 376 39 38 ARG HG2 H 1.501 0.009 2 377 39 38 ARG HG3 H 1.560 0.014 2 378 39 38 ARG HD3 H 3.163 0.005 2 379 39 38 ARG CA C 58.052 0.15 1 380 39 38 ARG CB C 30.885 0.005 1 381 39 38 ARG CG C 27.858 0.005 1 382 39 38 ARG CD C 43.360 0.15 1 383 39 38 ARG N N 118.645 0.15 1 384 40 39 MET HA H 4.391 0.02 1 385 40 39 MET HB3 H 1.793 0.002 2 386 40 39 MET HG2 H 2.287 0.02 2 387 40 39 MET HG3 H 2.611 0.02 2 388 40 39 MET HE H 2.121 0.002 1 389 40 39 MET C C 175.041 0.15 1 390 40 39 MET CA C 56.110 0.15 1 391 40 39 MET CG C 33.451 0.15 1 392 40 39 MET CE C 18.584 0.15 1 393 41 40 GLY H H 8.076 0.02 1 394 41 40 GLY HA2 H 4.215 0.006 2 395 41 40 GLY HA3 H 3.619 0.001 2 396 41 40 GLY C C 173.862 0.15 1 397 41 40 GLY CA C 45.814 0.120 1 398 41 40 GLY N N 103.424 0.15 1 399 42 41 ALA H H 7.747 0.002 1 400 42 41 ALA HA H 4.631 0.005 1 401 42 41 ALA HB H 1.438 0.004 1 402 42 41 ALA C C 175.997 0.15 1 403 42 41 ALA CA C 51.387 0.15 1 404 42 41 ALA CB C 22.962 0.15 1 405 42 41 ALA N N 122.729 0.15 1 406 43 42 GLY H H 8.476 0.02 1 407 43 42 GLY HA2 H 3.941 0.010 2 408 43 42 GLY HA3 H 4.539 0.006 2 409 43 42 GLY C C 176.463 0.15 1 410 43 42 GLY CA C 46.084 0.111 1 411 43 42 GLY N N 104.894 0.15 1 412 44 43 ILE H H 10.021 0.013 1 413 44 43 ILE HA H 4.197 0.003 1 414 44 43 ILE HB H 1.601 0.02 1 415 44 43 ILE HG12 H 1.775 0.002 2 416 44 43 ILE HG13 H 1.600 0.014 2 417 44 43 ILE HG2 H 1.097 0.006 1 418 44 43 ILE HD1 H -0.120 0.007 1 419 44 43 ILE C C 177.727 0.15 1 420 44 43 ILE CA C 64.449 0.15 1 421 44 43 ILE CB C 38.874 0.15 1 422 44 43 ILE CG1 C 29.936 0.109 1 423 44 43 ILE CG2 C 16.044 0.15 1 424 44 43 ILE CD1 C 14.601 0.15 1 425 44 43 ILE N N 126.716 0.15 1 426 45 44 ALA H H 9.369 0.02 1 427 45 44 ALA HA H 4.384 0.02 1 428 45 44 ALA HB H 1.810 0.004 1 429 45 44 ALA C C 179.659 0.15 1 430 45 44 ALA CA C 55.825 0.15 1 431 45 44 ALA CB C 18.309 0.15 1 432 45 44 ALA N N 126.338 0.15 1 433 46 45 VAL H H 7.382 0.003 1 434 46 45 VAL HA H 3.772 0.009 1 435 46 45 VAL HB H 1.992 0.005 1 436 46 45 VAL HG2 H 0.976 0.008 1 437 46 45 VAL C C 178.596 0.15 1 438 46 45 VAL CA C 66.081 0.15 1 439 46 45 VAL CB C 32.441 0.15 1 440 46 45 VAL CG2 C 22.363 0.15 2 441 46 45 VAL N N 116.319 0.15 1 442 47 46 LEU H H 7.412 0.016 1 443 47 46 LEU HA H 3.917 0.02 1 444 47 46 LEU HB2 H 0.784 0.003 2 445 47 46 LEU HB3 H 2.079 0.02 2 446 47 46 LEU HG H 1.745 0.009 1 447 47 46 LEU HD1 H 0.785 0.005 1 448 47 46 LEU HD2 H 1.127 0.02 1 449 47 46 LEU C C 180.083 0.15 1 450 47 46 LEU CA C 57.842 0.15 1 451 47 46 LEU CB C 41.582 0.15 1 452 47 46 LEU CG C 28.044 0.15 1 453 47 46 LEU CD1 C 23.515 0.15 2 454 47 46 LEU CD2 C 26.006 0.15 2 455 47 46 LEU N N 119.801 0.15 1 456 48 47 PHE H H 7.608 0.02 1 457 48 47 PHE HA H 3.960 0.02 1 458 48 47 PHE HB2 H 3.231 0.003 2 459 48 47 PHE HB3 H 2.832 0.02 2 460 48 47 PHE HD1 H 6.993 0.012 3 461 48 47 PHE HD2 H 6.993 0.012 3 462 48 47 PHE HE1 H 6.713 0.012 3 463 48 47 PHE HE2 H 6.713 0.012 3 464 48 47 PHE HZ H 6.710 0.02 1 465 48 47 PHE C C 180.587 0.15 1 466 48 47 PHE CA C 63.231 0.15 1 467 48 47 PHE CB C 39.938 0.15 1 468 48 47 PHE CD1 C 131.791 0.15 3 469 48 47 PHE CE1 C 131.340 0.15 3 470 48 47 PHE CZ C 128.424 0.15 1 471 48 47 PHE N N 118.240 0.15 1 472 49 48 LYS H H 9.028 0.013 1 473 49 48 LYS HA H 4.174 0.005 1 474 49 48 LYS HB3 H 2.293 0.013 2 475 49 48 LYS HG3 H 1.430 0.010 2 476 49 48 LYS HD2 H 1.958 0.002 2 477 49 48 LYS HD3 H 1.789 0.012 2 478 49 48 LYS HE2 H 3.052 0.013 2 479 49 48 LYS HE3 H 3.191 0.004 2 480 49 48 LYS C C 179.353 0.15 1 481 49 48 LYS CA C 61.416 0.15 1 482 49 48 LYS CB C 32.152 0.15 1 483 49 48 LYS CG C 25.410 0.145 1 484 49 48 LYS CD C 29.979 0.086 1 485 49 48 LYS CE C 42.261 0.007 1 486 49 48 LYS N N 125.229 0.15 1 487 50 49 LYS H H 8.192 0.001 1 488 50 49 LYS HA H 3.945 0.005 1 489 50 49 LYS HB2 H 1.810 0.02 2 490 50 49 LYS HB3 H 1.761 0.001 2 491 50 49 LYS HG2 H 1.561 0.02 2 492 50 49 LYS HG3 H 1.398 0.011 2 493 50 49 LYS HD3 H 1.616 0.019 2 494 50 49 LYS HE3 H 2.908 0.012 2 495 50 49 LYS C C 178.350 0.15 1 496 50 49 LYS CA C 59.789 0.15 1 497 50 49 LYS CB C 33.121 0.15 1 498 50 49 LYS CG C 25.460 0.115 1 499 50 49 LYS CD C 29.516 0.060 1 500 50 49 LYS CE C 42.244 0.15 1 501 50 49 LYS N N 119.455 0.15 1 502 51 50 LYS H H 7.931 0.012 1 503 51 50 LYS HA H 3.698 0.02 1 504 51 50 LYS HB2 H 0.411 0.02 2 505 51 50 LYS HB3 H 0.689 0.005 2 506 51 50 LYS HG2 H 0.619 0.009 2 507 51 50 LYS HG3 H 0.720 0.021 2 508 51 50 LYS HD2 H 0.473 0.003 2 509 51 50 LYS HD3 H 0.767 0.001 2 510 51 50 LYS HE2 H 2.025 0.004 2 511 51 50 LYS HE3 H 2.228 0.002 2 512 51 50 LYS C C 178.442 0.15 1 513 51 50 LYS CA C 59.006 0.15 1 514 51 50 LYS CB C 32.702 0.15 1 515 51 50 LYS CG C 25.314 0.15 1 516 51 50 LYS CD C 28.902 0.003 1 517 51 50 LYS CE C 41.863 0.036 1 518 51 50 LYS N N 116.001 0.15 1 519 52 51 PHE H H 7.710 0.002 1 520 52 51 PHE HA H 5.055 0.005 1 521 52 51 PHE HB2 H 3.247 0.005 2 522 52 51 PHE HB3 H 3.066 0.002 2 523 52 51 PHE HD1 H 7.348 0.012 3 524 52 51 PHE HD2 H 7.348 0.012 3 525 52 51 PHE HE1 H 7.081 0.02 3 526 52 51 PHE HE2 H 7.081 0.02 3 527 52 51 PHE HZ H 7.080 0.02 1 528 52 51 PHE C C 176.355 0.15 1 529 52 51 PHE CA C 57.129 0.15 1 530 52 51 PHE CB C 40.919 0.15 1 531 52 51 PHE CD2 C 131.952 0.15 3 532 52 51 PHE CE2 C 131.532 0.15 3 533 52 51 PHE CZ C 130.755 0.15 1 534 52 51 PHE N N 113.021 0.15 1 535 53 52 GLY H H 7.865 0.02 1 536 53 52 GLY HA2 H 3.973 0.02 2 537 53 52 GLY HA3 H 3.973 0.02 2 538 53 52 GLY C C 174.448 0.15 1 539 53 52 GLY CA C 46.894 0.15 1 540 53 52 GLY N N 108.573 0.15 1 541 54 53 GLY H H 8.598 0.02 1 542 54 53 GLY HA2 H 3.964 0.02 2 543 54 53 GLY HA3 H 4.061 0.02 2 544 54 53 GLY C C 174.781 0.15 1 545 54 53 GLY CA C 46.894 0.057 1 546 54 53 GLY N N 109.038 0.15 1 547 55 54 VAL H H 7.985 0.002 1 548 55 54 VAL HA H 3.354 0.007 1 549 55 54 VAL HB H 2.044 0.02 1 550 55 54 VAL HG1 H 1.012 0.003 1 551 55 54 VAL HG2 H 0.954 0.008 1 552 55 54 VAL C C 177.711 0.15 1 553 55 54 VAL CA C 68.358 0.15 1 554 55 54 VAL CB C 31.470 0.15 1 555 55 54 VAL CG1 C 23.477 0.15 2 556 55 54 VAL CG2 C 21.091 0.15 2 557 55 54 VAL N N 119.068 0.15 1 558 56 55 GLN H H 8.514 0.012 1 559 56 55 GLN HA H 3.976 0.02 1 560 56 55 GLN HB2 H 2.113 0.02 2 561 56 55 GLN HB3 H 2.073 0.006 2 562 56 55 GLN HG3 H 2.418 0.006 2 563 56 55 GLN HE21 H 7.005 0.02 2 564 56 55 GLN HE22 H 7.510 0.003 2 565 56 55 GLN C C 178.133 0.15 1 566 56 55 GLN CA C 59.083 0.15 1 567 56 55 GLN CB C 28.388 0.15 1 568 56 55 GLN CG C 34.469 0.15 1 569 56 55 GLN N N 116.856 0.15 1 570 56 55 GLN NE2 N 114.764 0.15 1 571 57 56 GLU H H 7.508 0.001 1 572 57 56 GLU HA H 4.004 0.001 1 573 57 56 GLU HB2 H 2.223 0.009 2 574 57 56 GLU HB3 H 2.022 0.02 2 575 57 56 GLU HG2 H 2.281 0.02 2 576 57 56 GLU HG3 H 2.340 0.02 2 577 57 56 GLU C C 180.306 0.15 1 578 57 56 GLU CA C 59.987 0.15 1 579 57 56 GLU CB C 29.806 0.005 1 580 57 56 GLU CG C 37.508 0.15 1 581 57 56 GLU N N 119.664 0.15 1 582 58 57 LEU H H 8.427 0.02 1 583 58 57 LEU HA H 3.867 0.02 1 584 58 57 LEU HB2 H 2.037 0.003 2 585 58 57 LEU HB3 H 1.062 0.001 2 586 58 57 LEU HG H 1.485 0.02 1 587 58 57 LEU HD1 H 0.100 0.02 1 588 58 57 LEU HD2 H -0.037 0.003 1 589 58 57 LEU C C 180.924 0.15 1 590 58 57 LEU CA C 58.318 0.029 1 591 58 57 LEU CB C 42.792 0.004 1 592 58 57 LEU CG C 25.754 0.15 1 593 58 57 LEU CD1 C 26.006 0.15 2 594 58 57 LEU CD2 C 23.320 0.15 2 595 58 57 LEU N N 121.249 0.15 1 596 59 58 LEU H H 8.613 0.014 1 597 59 58 LEU HA H 3.999 0.02 1 598 59 58 LEU HB2 H 1.911 0.02 2 599 59 58 LEU HB3 H 1.437 0.02 2 600 59 58 LEU HG H 1.740 0.003 1 601 59 58 LEU HD1 H 0.915 0.011 1 602 59 58 LEU HD2 H 0.854 0.011 1 603 59 58 LEU C C 181.388 0.15 1 604 59 58 LEU CA C 58.605 0.15 1 605 59 58 LEU CB C 42.509 0.088 1 606 59 58 LEU CG C 27.324 0.008 1 607 59 58 LEU CD1 C 23.185 0.15 2 608 59 58 LEU CD2 C 26.058 0.15 2 609 59 58 LEU N N 123.380 0.15 1 610 60 59 ASN H H 8.319 0.02 1 611 60 59 ASN HA H 4.580 0.001 1 612 60 59 ASN HB3 H 2.954 0.001 2 613 60 59 ASN HD21 H 6.983 0.02 2 614 60 59 ASN HD22 H 7.672 0.02 2 615 60 59 ASN C C 176.896 0.15 1 616 60 59 ASN CA C 54.837 0.15 1 617 60 59 ASN CB C 38.485 0.15 1 618 60 59 ASN N N 116.937 0.15 1 619 60 59 ASN ND2 N 111.027 0.15 1 620 61 60 GLN H H 7.682 0.004 1 621 61 60 GLN HA H 4.188 0.007 1 622 61 60 GLN HB2 H 2.156 0.002 2 623 61 60 GLN HB3 H 2.290 0.008 2 624 61 60 GLN HG2 H 2.486 0.004 2 625 61 60 GLN HG3 H 2.976 0.004 2 626 61 60 GLN HE21 H 6.727 0.009 2 627 61 60 GLN HE22 H 7.716 0.005 2 628 61 60 GLN C C 175.969 0.15 1 629 61 60 GLN CA C 58.424 0.15 1 630 61 60 GLN CB C 28.853 0.016 1 631 61 60 GLN CG C 35.260 0.008 1 632 61 60 GLN N N 118.330 0.15 1 633 61 60 GLN NE2 N 111.217 0.15 1 634 62 61 GLN H H 7.814 0.003 1 635 62 61 GLN HA H 4.024 0.004 1 636 62 61 GLN HB2 H 2.103 0.012 2 637 62 61 GLN HB3 H 2.229 0.004 2 638 62 61 GLN HG3 H 2.351 0.010 2 639 62 61 GLN HE21 H 6.815 0.004 2 640 62 61 GLN HE22 H 7.464 0.02 2 641 62 61 GLN C C 175.234 0.15 1 642 62 61 GLN CA C 57.035 0.15 1 643 62 61 GLN CB C 27.183 0.002 1 644 62 61 GLN CG C 34.470 0.15 1 645 62 61 GLN N N 114.180 0.15 1 646 62 61 GLN NE2 N 112.148 0.15 1 647 63 62 LYS H H 9.094 0.003 1 648 63 62 LYS HA H 4.459 0.020 1 649 63 62 LYS HB3 H 1.936 0.012 2 650 63 62 LYS HG2 H 1.402 0.02 2 651 63 62 LYS HG3 H 1.368 0.02 2 652 63 62 LYS HD2 H 1.746 0.002 2 653 63 62 LYS HD3 H 1.607 0.011 2 654 63 62 LYS HE2 H 3.127 0.003 2 655 63 62 LYS HE3 H 3.331 0.010 2 656 63 62 LYS C C 177.031 0.15 1 657 63 62 LYS CA C 54.640 0.15 1 658 63 62 LYS CB C 32.893 0.15 1 659 63 62 LYS CG C 24.467 0.15 1 660 63 62 LYS CD C 28.093 0.097 1 661 63 62 LYS CE C 42.800 0.011 1 662 63 62 LYS N N 118.637 0.15 1 663 64 63 LYS H H 9.047 0.02 1 664 64 63 LYS HA H 4.518 0.02 1 665 64 63 LYS HB2 H 1.601 0.010 2 666 64 63 LYS HB3 H 1.836 0.003 2 667 64 63 LYS HG3 H 1.390 0.010 2 668 64 63 LYS HD3 H 1.613 0.005 2 669 64 63 LYS HE3 H 3.000 0.026 2 670 64 63 LYS C C 175.196 0.15 1 671 64 63 LYS CA C 53.520 0.15 1 672 64 63 LYS CB C 36.025 0.15 1 673 64 63 LYS CG C 24.711 0.15 1 674 64 63 LYS CD C 29.198 0.15 1 675 64 63 LYS CE C 42.366 0.15 1 676 64 63 LYS N N 121.680 0.15 1 677 65 64 SER H H 8.595 0.006 1 678 65 64 SER HA H 3.923 0.007 1 679 65 64 SER HB2 H 3.627 0.007 2 680 65 64 SER HB3 H 3.358 0.005 2 681 65 64 SER C C 175.814 0.15 1 682 65 64 SER CA C 61.317 0.15 1 683 65 64 SER CB C 64.849 0.15 1 684 65 64 SER N N 114.018 0.15 1 685 66 65 GLY H H 9.347 0.02 1 686 66 65 GLY HA2 H 4.211 0.020 2 687 66 65 GLY HA3 H 4.167 0.02 2 688 66 65 GLY C C 172.606 0.15 1 689 66 65 GLY CA C 45.428 0.15 1 690 66 65 GLY N N 112.182 0.15 1 691 67 66 GLU H H 7.945 0.010 1 692 67 66 GLU HA H 4.552 0.005 1 693 67 66 GLU HB2 H 2.578 0.005 2 694 67 66 GLU HB3 H 2.290 0.001 2 695 67 66 GLU HG3 H 2.038 0.002 2 696 67 66 GLU C C 174.598 0.15 1 697 67 66 GLU CA C 54.089 0.15 1 698 67 66 GLU CB C 32.543 0.15 1 699 67 66 GLU CG C 37.721 0.15 1 700 67 66 GLU N N 117.357 0.15 1 701 68 67 VAL H H 8.210 0.02 1 702 68 67 VAL HA H 5.199 0.005 1 703 68 67 VAL HB H 1.981 0.006 1 704 68 67 VAL HG1 H 0.818 0.001 1 705 68 67 VAL HG2 H 1.110 0.02 1 706 68 67 VAL C C 172.258 0.15 1 707 68 67 VAL CA C 59.523 0.15 1 708 68 67 VAL CB C 36.051 0.15 1 709 68 67 VAL CG1 C 20.454 0.15 2 710 68 67 VAL CG2 C 24.739 0.15 2 711 68 67 VAL N N 117.614 0.15 1 712 69 68 ALA H H 8.908 0.02 1 713 69 68 ALA HA H 4.902 0.02 1 714 69 68 ALA HB H 1.271 0.006 1 715 69 68 ALA C C 176.183 0.15 1 716 69 68 ALA CA C 50.774 0.15 1 717 69 68 ALA CB C 21.521 0.15 1 718 69 68 ALA N N 130.669 0.15 1 719 70 69 VAL H H 8.628 0.006 1 720 70 69 VAL HA H 5.283 0.005 1 721 70 69 VAL HB H 1.679 0.004 1 722 70 69 VAL HG2 H 0.522 0.002 1 723 70 69 VAL C C 176.374 0.15 1 724 70 69 VAL CA C 61.289 0.15 1 725 70 69 VAL CB C 36.513 0.15 1 726 70 69 VAL CG2 C 21.887 0.15 2 727 70 69 VAL N N 119.386 0.15 1 728 71 70 LEU H H 9.024 0.013 1 729 71 70 LEU HA H 4.820 0.009 1 730 71 70 LEU HB2 H 1.672 0.004 2 731 71 70 LEU HB3 H 1.261 0.002 2 732 71 70 LEU HG H 1.481 0.007 1 733 71 70 LEU HD1 H 0.848 0.02 1 734 71 70 LEU HD2 H 0.896 0.005 1 735 71 70 LEU C C 174.905 0.15 1 736 71 70 LEU CA C 53.794 0.15 1 737 71 70 LEU CB C 46.822 0.001 1 738 71 70 LEU CG C 27.190 0.15 1 739 71 70 LEU CD1 C 23.220 0.15 2 740 71 70 LEU CD2 C 26.051 0.018 2 741 71 70 LEU N N 126.596 0.15 1 742 72 71 LYS H H 8.780 0.02 1 743 72 71 LYS HA H 4.793 0.02 1 744 72 71 LYS HB2 H 1.839 0.02 2 745 72 71 LYS HB3 H 1.533 0.006 2 746 72 71 LYS HG2 H 1.025 0.004 2 747 72 71 LYS HG3 H 0.529 0.002 2 748 72 71 LYS HD3 H 1.530 0.005 2 749 72 71 LYS HE2 H 2.551 0.003 2 750 72 71 LYS HE3 H 2.712 0.008 2 751 72 71 LYS C C 177.570 0.15 1 752 72 71 LYS CA C 55.606 0.15 1 753 72 71 LYS CB C 34.039 0.021 1 754 72 71 LYS CG C 25.382 0.15 1 755 72 71 LYS CD C 29.818 0.036 1 756 72 71 LYS CE C 42.214 0.15 1 757 72 71 LYS N N 123.733 0.15 1 758 73 72 ARG H H 8.744 0.02 1 759 73 72 ARG HA H 4.806 0.02 1 760 73 72 ARG HB2 H 1.781 0.02 2 761 73 72 ARG HB3 H 1.399 0.008 2 762 73 72 ARG HG3 H 1.309 0.02 2 763 73 72 ARG HD2 H 3.715 0.02 2 764 73 72 ARG HD3 H 3.470 0.002 2 765 73 72 ARG HE H 7.759 0.007 1 766 73 72 ARG C C 175.640 0.15 1 767 73 72 ARG CA C 53.190 0.15 1 768 73 72 ARG CB C 34.098 0.15 1 769 73 72 ARG CD C 43.486 0.15 1 770 73 72 ARG N N 128.128 0.15 1 771 73 72 ARG NE N 85.172 0.15 1 772 74 73 ASP H H 9.342 0.02 1 773 74 73 ASP HA H 4.289 0.005 1 774 74 73 ASP HB2 H 2.713 0.02 2 775 74 73 ASP HB3 H 2.879 0.02 2 776 74 73 ASP C C 176.149 0.15 1 777 74 73 ASP CA C 55.463 0.15 1 778 74 73 ASP CB C 40.906 0.15 1 779 74 73 ASP N N 123.965 0.15 1 780 75 74 GLY H H 8.677 0.004 1 781 75 74 GLY HA2 H 4.088 0.001 2 782 75 74 GLY HA3 H 3.543 0.005 2 783 75 74 GLY C C 172.739 0.15 1 784 75 74 GLY CA C 46.119 0.15 1 785 75 74 GLY N N 104.367 0.15 1 786 76 75 ARG H H 7.803 0.016 1 787 76 75 ARG HA H 4.582 0.002 1 788 76 75 ARG HB3 H 1.846 0.003 2 789 76 75 ARG HG2 H 1.567 0.004 2 790 76 75 ARG HG3 H 1.766 0.02 2 791 76 75 ARG HD2 H 3.027 0.02 2 792 76 75 ARG HD3 H 3.027 0.005 2 793 76 75 ARG HE H 6.555 0.018 1 794 76 75 ARG C C 173.147 0.15 1 795 76 75 ARG CA C 52.873 0.15 1 796 76 75 ARG CB C 32.497 0.15 1 797 76 75 ARG CG C 25.631 0.066 1 798 76 75 ARG CD C 44.070 0.15 1 799 76 75 ARG N N 118.157 0.15 1 800 76 75 ARG NE N 86.373 0.15 1 801 77 76 TYR H H 8.382 0.001 1 802 77 76 TYR HA H 5.030 0.004 1 803 77 76 TYR HB2 H 2.637 0.008 2 804 77 76 TYR HB3 H 2.003 0.02 2 805 77 76 TYR HD1 H 7.008 0.02 3 806 77 76 TYR HD2 H 7.008 0.02 3 807 77 76 TYR HE1 H 6.845 0.017 3 808 77 76 TYR HE2 H 6.845 0.017 3 809 77 76 TYR C C 173.565 0.15 1 810 77 76 TYR CA C 58.591 0.15 1 811 77 76 TYR CB C 40.836 0.009 1 812 77 76 TYR CD1 C 134.121 0.15 3 813 77 76 TYR CE1 C 117.548 0.15 3 814 77 76 TYR N N 118.108 0.15 1 815 78 77 ILE H H 8.963 0.003 1 816 78 77 ILE HA H 4.350 0.005 1 817 78 77 ILE HB H 1.968 0.003 1 818 78 77 ILE HG12 H 0.470 0.009 2 819 78 77 ILE HG13 H 0.763 0.006 2 820 78 77 ILE HG2 H 0.627 0.02 1 821 78 77 ILE HD1 H 0.053 0.005 1 822 78 77 ILE C C 174.268 0.15 1 823 78 77 ILE CA C 59.766 0.15 1 824 78 77 ILE CB C 37.904 0.15 1 825 78 77 ILE CG1 C 27.611 0.027 1 826 78 77 ILE CG2 C 19.133 0.15 1 827 78 77 ILE CD1 C 12.378 0.15 1 828 78 77 ILE N N 121.133 0.15 1 829 79 78 TYR H H 9.527 0.015 1 830 79 78 TYR HA H 4.667 0.006 1 831 79 78 TYR HB2 H 3.094 0.008 2 832 79 78 TYR HB3 H 2.677 0.004 2 833 79 78 TYR HD1 H 6.883 0.012 3 834 79 78 TYR HD2 H 6.883 0.012 3 835 79 78 TYR HE1 H 6.297 0.008 3 836 79 78 TYR HE2 H 6.297 0.008 3 837 79 78 TYR HH H 11.321 0.02 1 838 79 78 TYR C C 174.326 0.15 1 839 79 78 TYR CA C 60.076 0.15 1 840 79 78 TYR CB C 40.247 0.15 1 841 79 78 TYR CD2 C 133.198 0.15 3 842 79 78 TYR CE2 C 117.503 0.15 3 843 79 78 TYR N N 125.785 0.15 1 844 80 79 TYR H H 9.182 0.006 1 845 80 79 TYR HA H 4.147 0.02 1 846 80 79 TYR HB2 H 3.000 0.004 2 847 80 79 TYR HB3 H 2.276 0.007 2 848 80 79 TYR HD1 H 7.122 0.02 3 849 80 79 TYR HD2 H 7.122 0.02 3 850 80 79 TYR HE1 H 6.745 0.008 3 851 80 79 TYR HE2 H 6.745 0.008 3 852 80 79 TYR HH H 9.993 0.02 1 853 80 79 TYR C C 174.388 0.15 1 854 80 79 TYR CA C 55.834 0.15 1 855 80 79 TYR CB C 36.037 0.15 1 856 80 79 TYR CD2 C 134.274 0.15 3 857 80 79 TYR CE2 C 119.531 0.15 3 858 80 79 TYR N N 123.693 0.15 1 859 81 80 LEU H H 9.048 0.011 1 860 81 80 LEU HA H 4.121 0.005 1 861 81 80 LEU HB2 H 1.977 0.012 2 862 81 80 LEU HB3 H 1.272 0.007 2 863 81 80 LEU HG H 1.638 0.010 1 864 81 80 LEU HD1 H 0.799 0.004 1 865 81 80 LEU HD2 H 0.706 0.002 1 866 81 80 LEU C C 175.215 0.15 1 867 81 80 LEU CA C 55.723 0.042 1 868 81 80 LEU CB C 41.163 0.013 1 869 81 80 LEU CG C 27.026 0.15 1 870 81 80 LEU CD1 C 24.387 0.15 2 871 81 80 LEU CD2 C 26.977 0.15 2 872 81 80 LEU N N 123.890 0.15 1 873 82 81 ILE H H 8.145 0.008 1 874 82 81 ILE HA H 4.503 0.007 1 875 82 81 ILE HB H 2.047 0.02 1 876 82 81 ILE HG12 H 1.338 0.026 2 877 82 81 ILE HG13 H 1.018 0.008 2 878 82 81 ILE HG2 H 0.562 0.02 1 879 82 81 ILE HD1 H 0.516 0.004 1 880 82 81 ILE C C 177.012 0.15 1 881 82 81 ILE CA C 59.718 0.039 1 882 82 81 ILE CB C 34.768 0.15 1 883 82 81 ILE CG1 C 26.620 0.031 1 884 82 81 ILE CG2 C 19.503 0.15 1 885 82 81 ILE CD1 C 12.828 0.15 1 886 82 81 ILE N N 127.272 0.15 1 887 83 82 THR H H 8.473 0.002 1 888 83 82 THR HA H 4.251 0.004 1 889 83 82 THR HB H 4.437 0.011 1 890 83 82 THR HG1 H 5.069 0.02 1 891 83 82 THR HG2 H 1.219 0.007 1 892 83 82 THR C C 173.553 0.15 1 893 83 82 THR CA C 62.584 0.15 1 894 83 82 THR CB C 69.702 0.15 1 895 83 82 THR CG2 C 23.839 0.15 1 896 83 82 THR N N 114.804 0.15 1 897 84 83 LYS H H 7.612 0.02 1 898 84 83 LYS HA H 4.695 0.02 1 899 84 83 LYS HB3 H 1.882 0.003 2 900 84 83 LYS HG2 H 1.388 0.011 2 901 84 83 LYS HG3 H 1.581 0.001 2 902 84 83 LYS HE3 H 2.906 0.002 2 903 84 83 LYS C C 175.292 0.15 1 904 84 83 LYS CA C 55.546 0.060 1 905 84 83 LYS CB C 33.138 0.15 1 906 84 83 LYS CG C 25.503 0.15 1 907 84 83 LYS N N 113.902 0.15 1 908 85 84 LYS H H 9.348 0.008 1 909 85 84 LYS HA H 3.907 0.02 1 910 85 84 LYS HB3 H 1.897 0.001 2 911 85 84 LYS HG2 H 1.565 0.02 2 912 85 84 LYS HG3 H 1.428 0.02 2 913 85 84 LYS HD3 H 1.768 0.001 2 914 85 84 LYS HE3 H 3.054 0.02 2 915 85 84 LYS C C 176.026 0.15 1 916 85 84 LYS CA C 60.435 0.136 1 917 85 84 LYS CB C 34.004 0.15 1 918 85 84 LYS CG C 25.358 0.15 1 919 85 84 LYS CD C 29.890 0.15 1 920 85 84 LYS CE C 41.736 0.15 1 921 85 84 LYS N N 119.963 0.15 1 922 86 85 ARG H H 6.809 0.002 1 923 86 85 ARG HA H 4.761 0.003 1 924 86 85 ARG HB2 H 1.703 0.02 2 925 86 85 ARG HB3 H 0.480 0.006 2 926 86 85 ARG HG2 H 1.366 0.005 2 927 86 85 ARG HG3 H 1.209 0.003 2 928 86 85 ARG HD2 H 3.154 0.02 2 929 86 85 ARG HD3 H 3.114 0.001 2 930 86 85 ARG C C 177.611 0.15 1 931 86 85 ARG CA C 53.432 0.15 1 932 86 85 ARG CB C 33.183 0.15 1 933 86 85 ARG CG C 27.236 0.056 1 934 86 85 ARG CD C 43.260 0.15 1 935 86 85 ARG N N 112.136 0.15 1 936 87 86 ALA H H 9.047 0.02 1 937 87 86 ALA HA H 3.985 0.002 1 938 87 86 ALA HB H 1.522 0.001 1 939 87 86 ALA C C 177.818 0.15 1 940 87 86 ALA CA C 55.786 0.15 1 941 87 86 ALA CB C 19.601 0.15 1 942 87 86 ALA N N 124.447 0.15 1 943 88 87 SER H H 7.500 0.02 1 944 88 87 SER HA H 4.413 0.02 1 945 88 87 SER HB2 H 4.137 0.02 2 946 88 87 SER HB3 H 3.872 0.02 2 947 88 87 SER C C 175.524 0.15 1 948 88 87 SER CA C 58.619 0.15 1 949 88 87 SER CB C 63.673 0.15 1 950 88 87 SER N N 107.120 0.15 1 951 89 88 HIS H H 7.656 0.02 1 952 89 88 HIS HA H 4.862 0.02 1 953 89 88 HIS HB3 H 3.259 0.02 2 954 89 88 HIS HD2 H 6.931 0.02 1 955 89 88 HIS HE1 H 7.825 0.02 1 956 89 88 HIS C C 174.692 0.15 1 957 89 88 HIS CA C 54.978 0.024 1 958 89 88 HIS CB C 33.260 0.15 1 959 89 88 HIS CD2 C 116.435 0.15 1 960 89 88 HIS CE1 C 138.792 0.15 1 961 89 88 HIS N N 122.255 0.15 1 962 90 89 LYS H H 8.583 0.02 1 963 90 89 LYS HA H 4.737 0.02 1 964 90 89 LYS C C 175.201 0.15 1 965 90 89 LYS CA C 53.065 0.15 1 966 90 89 LYS CB C 32.944 0.15 1 967 90 89 LYS N N 120.511 0.15 1 968 91 90 PRO HA H 4.731 0.001 1 969 91 90 PRO HB2 H 1.945 0.003 2 970 91 90 PRO HB3 H 2.316 0.002 2 971 91 90 PRO HG2 H 1.916 0.02 2 972 91 90 PRO HG3 H 2.275 0.02 2 973 91 90 PRO HD2 H 3.472 0.002 2 974 91 90 PRO HD3 H 3.857 0.02 2 975 91 90 PRO C C 175.691 0.15 1 976 91 90 PRO CA C 62.734 0.15 1 977 91 90 PRO CB C 33.127 0.15 1 978 91 90 PRO CG C 26.977 0.15 1 979 91 90 PRO CD C 50.283 0.15 1 980 92 91 THR H H 8.010 0.02 1 981 92 91 THR HA H 4.774 0.02 1 982 92 91 THR HB H 4.807 0.001 1 983 92 91 THR HG1 H 5.344 0.02 1 984 92 91 THR HG2 H 1.344 0.006 1 985 92 91 THR C C 175.822 0.15 1 986 92 91 THR CA C 58.989 0.15 1 987 92 91 THR CB C 71.370 0.061 1 988 92 91 THR CG2 C 22.231 0.15 1 989 92 91 THR N N 107.697 0.15 1 990 93 92 TYR H H 8.769 0.003 1 991 93 92 TYR HA H 4.082 0.02 1 992 93 92 TYR HB2 H 2.870 0.006 2 993 93 92 TYR HB3 H 3.123 0.006 2 994 93 92 TYR HD1 H 7.266 0.013 3 995 93 92 TYR HD2 H 7.266 0.013 3 996 93 92 TYR HE1 H 6.894 0.004 3 997 93 92 TYR HE2 H 6.894 0.004 3 998 93 92 TYR C C 178.229 0.15 1 999 93 92 TYR CA C 63.673 0.15 1 1000 93 92 TYR CB C 37.694 0.005 1 1001 93 92 TYR CD2 C 133.147 0.15 3 1002 93 92 TYR CE2 C 119.150 0.15 3 1003 93 92 TYR N N 121.129 0.15 1 1004 94 93 GLU H H 8.854 0.006 1 1005 94 93 GLU HA H 4.131 0.002 1 1006 94 93 GLU HB2 H 1.922 0.005 2 1007 94 93 GLU HB3 H 2.138 0.02 2 1008 94 93 GLU HG3 H 2.333 0.004 2 1009 94 93 GLU C C 179.080 0.15 1 1010 94 93 GLU CA C 60.639 0.15 1 1011 94 93 GLU CB C 29.557 0.032 1 1012 94 93 GLU CG C 37.126 0.15 1 1013 94 93 GLU N N 118.436 0.15 1 1014 95 94 ASN H H 7.891 0.02 1 1015 95 94 ASN HA H 4.733 0.004 1 1016 95 94 ASN HB2 H 3.017 0.02 2 1017 95 94 ASN HB3 H 2.393 0.003 2 1018 95 94 ASN HD21 H 6.969 0.02 2 1019 95 94 ASN HD22 H 8.217 0.02 2 1020 95 94 ASN C C 178.307 0.15 1 1021 95 94 ASN CA C 55.848 0.15 1 1022 95 94 ASN CB C 38.127 0.007 1 1023 95 94 ASN N N 117.554 0.15 1 1024 95 94 ASN ND2 N 112.637 0.15 1 1025 96 95 LEU H H 8.001 0.009 1 1026 96 95 LEU HA H 4.134 0.002 1 1027 96 95 LEU HB2 H 2.126 0.009 2 1028 96 95 LEU HB3 H 1.339 0.02 2 1029 96 95 LEU HG H 1.628 0.003 1 1030 96 95 LEU HD1 H 0.841 0.013 1 1031 96 95 LEU HD2 H 0.926 0.002 1 1032 96 95 LEU C C 178.036 0.15 1 1033 96 95 LEU CA C 58.771 0.15 1 1034 96 95 LEU CB C 41.528 0.025 1 1035 96 95 LEU CG C 27.948 0.15 1 1036 96 95 LEU CD1 C 23.766 0.15 2 1037 96 95 LEU CD2 C 27.948 0.15 2 1038 96 95 LEU N N 121.610 0.15 1 1039 97 96 GLN H H 8.811 0.02 1 1040 97 96 GLN HA H 3.746 0.02 1 1041 97 96 GLN HB2 H 2.158 0.02 2 1042 97 96 GLN HB3 H 2.496 0.009 2 1043 97 96 GLN HG2 H 2.097 0.02 2 1044 97 96 GLN HG3 H 2.348 0.02 2 1045 97 96 GLN HE21 H 6.686 0.02 2 1046 97 96 GLN HE22 H 7.448 0.005 2 1047 97 96 GLN C C 178.171 0.15 1 1048 97 96 GLN CA C 61.427 0.15 1 1049 97 96 GLN CB C 27.744 0.15 1 1050 97 96 GLN CG C 33.455 1.842 1 1051 97 96 GLN N N 120.377 0.15 1 1052 97 96 GLN NE2 N 110.961 0.15 1 1053 98 97 LYS H H 7.781 0.02 1 1054 98 97 LYS HA H 4.035 0.006 1 1055 98 97 LYS HB2 H 1.956 0.008 2 1056 98 97 LYS HB3 H 2.317 0.004 2 1057 98 97 LYS HG2 H 1.808 0.003 2 1058 98 97 LYS HG3 H 1.577 0.002 2 1059 98 97 LYS HD3 H 1.792 0.002 2 1060 98 97 LYS HE3 H 3.028 0.004 2 1061 98 97 LYS C C 179.878 0.15 1 1062 98 97 LYS CA C 60.612 0.15 1 1063 98 97 LYS CB C 33.397 0.041 1 1064 98 97 LYS CG C 26.439 0.046 1 1065 98 97 LYS CD C 29.905 0.010 1 1066 98 97 LYS CE C 42.557 0.15 1 1067 98 97 LYS N N 118.053 0.15 1 1068 99 98 SER H H 8.283 0.002 1 1069 99 98 SER HA H 3.733 0.005 1 1070 99 98 SER HB3 H 3.753 0.02 2 1071 99 98 SER C C 174.657 0.15 1 1072 99 98 SER CA C 63.966 0.15 1 1073 99 98 SER CB C 63.148 0.15 1 1074 99 98 SER N N 118.524 0.15 1 1075 100 99 LEU H H 8.467 0.015 1 1076 100 99 LEU HA H 3.865 0.02 1 1077 100 99 LEU HB2 H 1.141 0.009 2 1078 100 99 LEU HB3 H 2.299 0.007 2 1079 100 99 LEU HG H 1.925 0.003 1 1080 100 99 LEU HD1 H 0.735 0.02 1 1081 100 99 LEU HD2 H 0.763 0.007 1 1082 100 99 LEU C C 179.099 0.15 1 1083 100 99 LEU CA C 58.716 0.15 1 1084 100 99 LEU CB C 43.432 0.001 1 1085 100 99 LEU CG C 26.653 0.15 1 1086 100 99 LEU CD1 C 27.271 0.15 2 1087 100 99 LEU CD2 C 23.740 0.15 2 1088 100 99 LEU N N 122.655 0.15 1 1089 101 100 GLU H H 8.430 0.005 1 1090 101 100 GLU HA H 3.634 0.011 1 1091 101 100 GLU HB2 H 2.013 0.001 2 1092 101 100 GLU HB3 H 2.231 0.005 2 1093 101 100 GLU HG2 H 2.245 0.007 2 1094 101 100 GLU HG3 H 2.451 0.005 2 1095 101 100 GLU C C 179.273 0.15 1 1096 101 100 GLU CA C 59.789 0.15 1 1097 101 100 GLU CB C 29.515 0.050 1 1098 101 100 GLU CG C 36.673 0.007 1 1099 101 100 GLU N N 120.163 0.15 1 1100 102 101 ALA H H 8.283 0.02 1 1101 102 101 ALA HA H 4.267 0.005 1 1102 102 101 ALA HB H 1.682 0.007 1 1103 102 101 ALA C C 181.205 0.15 1 1104 102 101 ALA CA C 55.518 0.15 1 1105 102 101 ALA CB C 18.021 0.15 1 1106 102 101 ALA N N 124.560 0.15 1 1107 103 102 MET H H 8.472 0.005 1 1108 103 102 MET HA H 3.739 0.009 1 1109 103 102 MET HB2 H 2.460 0.02 2 1110 103 102 MET HB3 H 1.574 0.003 2 1111 103 102 MET HG2 H 1.781 0.017 2 1112 103 102 MET HG3 H 0.802 0.001 2 1113 103 102 MET HE H 1.796 0.003 1 1114 103 102 MET C C 176.779 0.15 1 1115 103 102 MET CA C 60.077 0.15 1 1116 103 102 MET CB C 33.127 0.15 1 1117 103 102 MET CG C 29.897 0.102 1 1118 103 102 MET CE C 16.966 0.15 1 1119 103 102 MET N N 122.277 0.15 1 1120 104 103 LYS H H 8.678 0.005 1 1121 104 103 LYS HA H 3.622 0.008 1 1122 104 103 LYS HB2 H 0.983 0.001 2 1123 104 103 LYS HB3 H 1.687 0.001 2 1124 104 103 LYS HG2 H 0.913 0.02 2 1125 104 103 LYS HG3 H 1.005 0.02 2 1126 104 103 LYS HD2 H 1.213 0.005 2 1127 104 103 LYS HD3 H 1.381 0.007 2 1128 104 103 LYS HE2 H 2.712 0.010 2 1129 104 103 LYS HE3 H 2.740 0.02 2 1130 104 103 LYS C C 177.570 0.15 1 1131 104 103 LYS CA C 60.741 0.15 1 1132 104 103 LYS CB C 30.888 0.003 1 1133 104 103 LYS CG C 23.654 0.15 1 1134 104 103 LYS CD C 29.600 0.005 1 1135 104 103 LYS CE C 42.214 0.15 1 1136 104 103 LYS N N 121.198 0.15 1 1137 105 104 SER H H 8.066 0.02 1 1138 105 104 SER HA H 4.089 0.02 1 1139 105 104 SER HB3 H 4.019 0.010 2 1140 105 104 SER C C 176.722 0.15 1 1141 105 104 SER CA C 62.016 0.15 1 1142 105 104 SER CB C 62.789 0.148 1 1143 105 104 SER N N 112.409 0.15 1 1144 106 105 HIS H H 7.659 0.001 1 1145 106 105 HIS HA H 4.023 0.001 1 1146 106 105 HIS HB2 H 3.178 0.02 2 1147 106 105 HIS HB3 H 3.370 0.003 2 1148 106 105 HIS HD2 H 7.168 0.02 1 1149 106 105 HIS HE1 H 5.757 0.02 1 1150 106 105 HIS C C 179.260 0.15 1 1151 106 105 HIS CA C 62.641 0.15 1 1152 106 105 HIS CB C 30.921 0.014 1 1153 106 105 HIS CD2 C 118.736 0.15 1 1154 106 105 HIS CE1 C 138.065 0.15 1 1155 106 105 HIS N N 121.929 0.15 1 1156 107 106 CYS H H 9.269 0.010 1 1157 107 106 CYS HA H 4.123 0.001 1 1158 107 106 CYS HB2 H 2.963 0.005 2 1159 107 106 CYS HB3 H 3.479 0.006 2 1160 107 106 CYS HG H 2.236 0.02 1 1161 107 106 CYS C C 178.345 0.15 1 1162 107 106 CYS CA C 64.148 0.15 1 1163 107 106 CYS CB C 28.223 0.007 1 1164 107 106 CYS N N 119.503 0.15 1 1165 108 107 LEU H H 8.315 0.02 1 1166 108 107 LEU HA H 4.259 0.02 1 1167 108 107 LEU HB2 H 1.528 0.002 2 1168 108 107 LEU HB3 H 1.912 0.003 2 1169 108 107 LEU HG H 1.918 0.02 1 1170 108 107 LEU HD1 H 0.897 0.02 1 1171 108 107 LEU HD2 H 1.002 0.006 1 1172 108 107 LEU C C 180.715 0.15 1 1173 108 107 LEU CA C 57.673 0.15 1 1174 108 107 LEU CB C 42.243 0.057 1 1175 108 107 LEU CG C 26.977 0.15 1 1176 108 107 LEU CD1 C 26.422 0.15 2 1177 108 107 LEU CD2 C 23.166 0.15 2 1178 108 107 LEU N N 117.268 0.15 1 1179 109 108 LYS H H 7.672 0.007 1 1180 109 108 LYS HA H 4.156 0.02 1 1181 109 108 LYS HB3 H 1.757 0.003 2 1182 109 108 LYS HG2 H 1.504 0.001 2 1183 109 108 LYS HG3 H 1.398 0.001 2 1184 109 108 LYS HD2 H 1.775 0.02 2 1185 109 108 LYS HD3 H 1.639 0.02 2 1186 109 108 LYS HE3 H 3.007 0.02 2 1187 109 108 LYS C C 177.650 0.15 1 1188 109 108 LYS CA C 58.626 0.15 1 1189 109 108 LYS CB C 33.488 0.15 1 1190 109 108 LYS CG C 25.408 0.066 1 1191 109 108 LYS CD C 29.198 0.15 1 1192 109 108 LYS CE C 42.077 0.15 1 1193 109 108 LYS N N 118.795 0.15 1 1194 110 109 ASN H H 7.648 0.02 1 1195 110 109 ASN HA H 4.836 0.02 1 1196 110 109 ASN HB2 H 2.083 0.005 2 1197 110 109 ASN HB3 H 2.831 0.004 2 1198 110 109 ASN HD21 H 6.313 0.003 2 1199 110 109 ASN HD22 H 6.708 0.009 2 1200 110 109 ASN C C 174.611 0.15 1 1201 110 109 ASN CA C 54.388 0.010 1 1202 110 109 ASN CB C 40.247 0.001 1 1203 110 109 ASN N N 113.384 0.15 1 1204 110 109 ASN ND2 N 115.337 0.15 1 1205 111 110 GLY H H 7.665 0.02 1 1206 111 110 GLY HA3 H 4.036 0.001 2 1207 111 110 GLY C C 176.549 0.15 1 1208 111 110 GLY CA C 47.553 0.15 1 1209 111 110 GLY N N 109.296 0.15 1 1210 112 111 VAL H H 8.475 0.002 1 1211 112 111 VAL HA H 4.071 0.001 1 1212 112 111 VAL HB H 2.074 0.005 1 1213 112 111 VAL HG1 H 1.276 0.009 1 1214 112 111 VAL HG2 H 1.419 0.002 1 1215 112 111 VAL C C 176.142 0.15 1 1216 112 111 VAL CA C 64.145 0.004 1 1217 112 111 VAL CB C 32.958 0.15 1 1218 112 111 VAL CG1 C 22.247 0.15 2 1219 112 111 VAL CG2 C 22.430 0.15 2 1220 112 111 VAL N N 122.783 0.15 1 1221 113 112 THR H H 8.972 0.02 1 1222 113 112 THR HA H 4.539 0.016 1 1223 113 112 THR HB H 4.515 0.02 1 1224 113 112 THR HG2 H 1.133 0.004 1 1225 113 112 THR C C 173.997 0.15 1 1226 113 112 THR CA C 62.371 0.15 1 1227 113 112 THR CB C 70.885 0.15 1 1228 113 112 THR CG2 C 21.230 0.15 1 1229 113 112 THR N N 115.683 0.15 1 1230 114 113 ASP H H 8.153 0.010 1 1231 114 113 ASP HA H 5.460 0.004 1 1232 114 113 ASP HB2 H 2.508 0.017 2 1233 114 113 ASP HB3 H 2.627 0.007 2 1234 114 113 ASP C C 172.606 0.15 1 1235 114 113 ASP CA C 54.904 0.15 1 1236 114 113 ASP CB C 43.842 0.036 1 1237 114 113 ASP N N 124.248 0.15 1 1238 115 114 LEU H H 8.632 0.007 1 1239 115 114 LEU HA H 5.054 0.004 1 1240 115 114 LEU HB2 H 1.187 0.006 2 1241 115 114 LEU HB3 H 1.270 0.012 2 1242 115 114 LEU HG H 1.248 0.010 1 1243 115 114 LEU HD1 H 0.656 0.006 1 1244 115 114 LEU HD2 H 0.686 0.009 1 1245 115 114 LEU C C 176.044 0.15 1 1246 115 114 LEU CA C 53.242 0.15 1 1247 115 114 LEU CB C 47.673 0.005 1 1248 115 114 LEU CG C 27.394 0.15 1 1249 115 114 LEU CD1 C 25.697 0.15 2 1250 115 114 LEU CD2 C 25.035 0.15 2 1251 115 114 LEU N N 125.040 0.15 1 1252 116 115 SER H H 9.560 0.005 1 1253 116 115 SER HA H 6.126 0.02 1 1254 116 115 SER HB2 H 3.871 0.02 2 1255 116 115 SER HB3 H 3.819 0.007 2 1256 116 115 SER C C 172.161 0.15 1 1257 116 115 SER CA C 58.781 0.15 1 1258 116 115 SER CB C 67.203 0.15 1 1259 116 115 SER N N 124.095 0.15 1 1260 117 116 MET H H 8.990 0.02 1 1261 117 116 MET HA H 5.241 0.02 1 1262 117 116 MET HB2 H 2.397 0.009 2 1263 117 116 MET HB3 H 2.277 0.003 2 1264 117 116 MET HG2 H 2.421 0.002 2 1265 117 116 MET HG3 H 2.862 0.009 2 1266 117 116 MET HE H 1.688 0.003 1 1267 117 116 MET C C 173.044 0.15 1 1268 117 116 MET CA C 54.068 0.15 1 1269 117 116 MET CB C 35.135 0.15 1 1270 117 116 MET CG C 30.947 0.008 1 1271 117 116 MET CE C 16.318 0.15 1 1272 117 116 MET N N 118.280 0.15 1 1273 118 117 PRO HA H 5.749 0.009 1 1274 118 117 PRO HB2 H 2.506 0.011 2 1275 118 117 PRO HB3 H 1.435 0.002 2 1276 118 117 PRO HG2 H 2.002 0.02 2 1277 118 117 PRO HG3 H 1.749 0.02 2 1278 118 117 PRO HD2 H 3.692 0.011 2 1279 118 117 PRO HD3 H 4.195 0.02 2 1280 118 117 PRO C C 172.741 0.15 1 1281 118 117 PRO CA C 62.676 0.15 1 1282 118 117 PRO CB C 33.775 0.15 1 1283 118 117 PRO CG C 25.682 0.15 1 1284 118 117 PRO CD C 48.689 0.190 1 1285 119 118 ARG H H 8.618 0.02 1 1286 119 118 ARG HA H 4.036 0.006 1 1287 119 118 ARG HB2 H 1.229 0.130 2 1288 119 118 ARG HB3 H 1.636 0.02 2 1289 119 118 ARG HG2 H 1.049 0.008 2 1290 119 118 ARG HG3 H -0.121 0.02 2 1291 119 118 ARG HD2 H 2.715 0.001 2 1292 119 118 ARG HD3 H 2.334 0.02 2 1293 119 118 ARG HE H 6.937 0.02 1 1294 119 118 ARG C C 175.917 0.15 1 1295 119 118 ARG CA C 56.204 0.15 1 1296 119 118 ARG CB C 27.607 0.15 1 1297 119 118 ARG CG C 28.173 0.15 1 1298 119 118 ARG CD C 43.769 0.009 1 1299 119 118 ARG N N 117.842 0.15 1 1300 119 118 ARG NE N 85.462 0.15 1 1301 120 119 ILE H H 8.005 0.014 1 1302 120 119 ILE HA H 3.755 0.006 1 1303 120 119 ILE HB H 1.913 0.003 1 1304 120 119 ILE HG12 H 1.430 0.002 2 1305 120 119 ILE HG13 H 2.374 0.008 2 1306 120 119 ILE HG2 H 1.224 0.005 1 1307 120 119 ILE HD1 H 0.767 0.006 1 1308 120 119 ILE C C 174.731 0.15 1 1309 120 119 ILE CA C 63.555 0.15 1 1310 120 119 ILE CB C 40.310 0.017 1 1311 120 119 ILE CG1 C 24.711 0.15 1 1312 120 119 ILE CG2 C 21.046 0.015 1 1313 120 119 ILE CD1 C 16.000 0.15 1 1314 120 119 ILE N N 119.240 0.15 1 1315 121 120 GLY H H 9.747 0.02 1 1316 121 120 GLY HA2 H 4.082 0.065 2 1317 121 120 GLY HA3 H 3.753 0.001 2 1318 121 120 GLY C C 174.403 0.15 1 1319 121 120 GLY CA C 46.317 0.100 1 1320 121 120 GLY N N 111.068 0.15 1 1321 122 121 CYS H H 7.479 0.02 1 1322 122 121 CYS HA H 4.838 0.02 1 1323 122 121 CYS HB2 H 2.872 0.02 2 1324 122 121 CYS HB3 H 3.219 0.005 2 1325 122 121 CYS HG H 3.416 0.02 1 1326 122 121 CYS C C 175.844 0.15 1 1327 122 121 CYS CA C 60.318 0.15 1 1328 122 121 CYS CB C 28.919 0.15 1 1329 122 121 CYS N N 113.497 0.15 1 1330 123 122 GLY H H 9.764 0.02 1 1331 123 122 GLY HA2 H 4.543 0.02 2 1332 123 122 GLY HA3 H 4.346 0.02 2 1333 123 122 GLY C C 175.944 0.15 1 1334 123 122 GLY CA C 45.104 0.15 1 1335 123 122 GLY N N 115.169 0.15 1 1336 124 123 LEU H H 10.702 0.005 1 1337 124 123 LEU HA H 4.099 0.003 1 1338 124 123 LEU HB2 H 2.262 0.003 2 1339 124 123 LEU HB3 H 1.424 0.005 2 1340 124 123 LEU HG H 2.087 0.007 1 1341 124 123 LEU HD1 H 1.127 0.008 1 1342 124 123 LEU HD2 H 0.995 0.015 1 1343 124 123 LEU C C 179.368 0.15 1 1344 124 123 LEU CA C 58.063 0.005 1 1345 124 123 LEU CB C 41.241 0.010 1 1346 124 123 LEU CG C 27.850 0.15 1 1347 124 123 LEU CD1 C 26.231 0.15 2 1348 124 123 LEU CD2 C 22.769 0.15 2 1349 124 123 LEU N N 136.737 0.15 1 1350 125 124 ASP H H 8.600 0.02 1 1351 125 124 ASP HA H 5.116 0.02 1 1352 125 124 ASP HB2 H 2.714 0.02 2 1353 125 124 ASP HB3 H 2.654 0.004 2 1354 125 124 ASP C C 176.877 0.15 1 1355 125 124 ASP CA C 55.463 0.15 1 1356 125 124 ASP CB C 40.896 0.15 1 1357 125 124 ASP N N 118.543 0.15 1 1358 126 125 ARG H H 7.390 0.004 1 1359 126 125 ARG HA H 3.861 0.005 1 1360 126 125 ARG HB2 H 2.218 0.004 2 1361 126 125 ARG HB3 H 1.927 0.007 2 1362 126 125 ARG HG3 H 1.739 0.002 2 1363 126 125 ARG HD2 H 3.273 0.011 2 1364 126 125 ARG HD3 H 3.296 0.02 2 1365 126 125 ARG C C 176.065 0.15 1 1366 126 125 ARG CA C 58.329 0.15 1 1367 126 125 ARG CB C 28.272 0.15 1 1368 126 125 ARG CG C 27.300 0.15 1 1369 126 125 ARG CD C 43.861 0.15 1 1370 126 125 ARG N N 107.033 0.15 1 1371 127 126 LEU H H 9.099 0.012 1 1372 127 126 LEU HA H 4.499 0.011 1 1373 127 126 LEU HB2 H 1.892 0.008 2 1374 127 126 LEU HB3 H 1.213 0.005 2 1375 127 126 LEU HG H 1.643 0.010 1 1376 127 126 LEU HD1 H 0.231 0.004 1 1377 127 126 LEU HD2 H 0.474 0.02 1 1378 127 126 LEU C C 175.427 0.15 1 1379 127 126 LEU CA C 55.090 0.15 1 1380 127 126 LEU CB C 40.250 0.037 1 1381 127 126 LEU CG C 26.230 0.15 1 1382 127 126 LEU CD1 C 19.978 0.15 2 1383 127 126 LEU CD2 C 26.006 0.15 2 1384 127 126 LEU N N 119.893 0.15 1 1385 128 127 GLN H H 7.650 0.005 1 1386 128 127 GLN HA H 4.842 0.02 1 1387 128 127 GLN HB2 H 2.202 0.008 2 1388 128 127 GLN HB3 H 2.373 0.02 2 1389 128 127 GLN HG3 H 2.581 0.02 2 1390 128 127 GLN HE21 H 6.967 0.006 2 1391 128 127 GLN HE22 H 7.726 0.009 2 1392 128 127 GLN C C 177.920 0.15 1 1393 128 127 GLN CA C 55.002 0.15 1 1394 128 127 GLN CB C 30.603 0.061 1 1395 128 127 GLN CG C 34.473 0.15 1 1396 128 127 GLN N N 115.646 0.15 1 1397 128 127 GLN NE2 N 113.016 0.15 1 1398 129 128 TRP H H 9.852 0.02 1 1399 129 128 TRP HA H 4.780 0.008 1 1400 129 128 TRP HB2 H 3.254 0.004 2 1401 129 128 TRP HB3 H 3.596 0.003 2 1402 129 128 TRP HD1 H 7.219 0.007 1 1403 129 128 TRP HE1 H 10.323 0.02 1 1404 129 128 TRP HE3 H 8.357 0.001 1 1405 129 128 TRP HZ2 H 7.639 0.009 1 1406 129 128 TRP HZ3 H 7.281 0.02 1 1407 129 128 TRP HH2 H 7.020 0.004 1 1408 129 128 TRP C C 177.562 0.15 1 1409 129 128 TRP CA C 60.801 0.15 1 1410 129 128 TRP CB C 30.214 0.15 1 1411 129 128 TRP CD1 C 127.762 0.15 1 1412 129 128 TRP CE3 C 122.727 0.15 1 1413 129 128 TRP CZ2 C 114.585 0.15 1 1414 129 128 TRP CZ3 C 122.727 0.15 1 1415 129 128 TRP CH2 C 124.799 0.15 1 1416 129 128 TRP N N 129.995 0.15 1 1417 129 128 TRP NE1 N 128.231 0.15 1 1418 130 129 GLU H H 10.019 0.016 1 1419 130 129 GLU HA H 3.811 0.003 1 1420 130 129 GLU HB3 H 1.992 0.006 2 1421 130 129 GLU HG2 H 2.351 0.006 2 1422 130 129 GLU HG3 H 2.415 0.02 2 1423 130 129 GLU C C 177.913 0.15 1 1424 130 129 GLU CA C 61.025 0.15 1 1425 130 129 GLU CB C 29.060 0.15 1 1426 130 129 GLU CG C 36.977 0.15 1 1427 130 129 GLU N N 120.727 0.15 1 1428 131 130 ASN H H 7.159 0.009 1 1429 131 130 ASN HA H 4.486 0.007 1 1430 131 130 ASN HB2 H 2.372 0.007 2 1431 131 130 ASN HB3 H 2.964 0.001 2 1432 131 130 ASN HD21 H 6.674 0.02 2 1433 131 130 ASN HD22 H 6.862 0.02 2 1434 131 130 ASN C C 177.364 0.15 1 1435 131 130 ASN CA C 55.463 0.15 1 1436 131 130 ASN CB C 38.969 0.001 1 1437 131 130 ASN N N 115.063 0.15 1 1438 131 130 ASN ND2 N 110.453 0.014 1 1439 132 131 VAL H H 8.035 0.006 1 1440 132 131 VAL HA H 3.525 0.006 1 1441 132 131 VAL HB H 1.713 0.002 1 1442 132 131 VAL HG1 H 1.098 0.006 1 1443 132 131 VAL HG2 H 0.985 0.005 1 1444 132 131 VAL C C 177.286 0.15 1 1445 132 131 VAL CA C 67.739 0.15 1 1446 132 131 VAL CB C 32.186 0.15 1 1447 132 131 VAL CG1 C 24.487 0.15 2 1448 132 131 VAL CG2 C 21.813 0.15 2 1449 132 131 VAL N N 122.499 0.15 1 1450 133 132 SER H H 8.520 0.005 1 1451 133 132 SER HA H 3.147 0.004 1 1452 133 132 SER HB2 H 3.410 0.001 2 1453 133 132 SER HB3 H 2.735 0.003 2 1454 133 132 SER C C 176.181 0.15 1 1455 133 132 SER CA C 61.804 0.15 1 1456 133 132 SER CB C 61.658 0.011 1 1457 133 132 SER N N 115.191 0.15 1 1458 134 133 ALA H H 6.470 0.003 1 1459 134 133 ALA HA H 4.104 0.001 1 1460 134 133 ALA HB H 1.427 0.001 1 1461 134 133 ALA C C 180.172 0.15 1 1462 134 133 ALA CA C 55.199 0.15 1 1463 134 133 ALA CB C 18.327 0.15 1 1464 134 133 ALA N N 123.956 0.15 1 1465 135 134 MET H H 7.465 0.004 1 1466 135 134 MET HA H 4.143 0.003 1 1467 135 134 MET HB2 H 2.189 0.031 2 1468 135 134 MET HB3 H 2.309 0.087 2 1469 135 134 MET HG2 H 2.289 0.002 2 1470 135 134 MET HG3 H 2.595 0.007 2 1471 135 134 MET HE H 2.266 0.002 1 1472 135 134 MET C C 178.113 0.15 1 1473 135 134 MET CA C 59.533 0.060 1 1474 135 134 MET CB C 34.252 0.15 1 1475 135 134 MET CG C 30.928 0.030 1 1476 135 134 MET CE C 17.613 0.15 1 1477 135 134 MET N N 119.091 0.15 1 1478 136 135 ILE H H 8.525 0.002 1 1479 136 135 ILE HA H 3.482 0.003 1 1480 136 135 ILE HB H 1.896 0.003 1 1481 136 135 ILE HG12 H 0.703 0.008 2 1482 136 135 ILE HG13 H 1.887 0.02 2 1483 136 135 ILE HG2 H 0.738 0.02 1 1484 136 135 ILE HD1 H 0.847 0.004 1 1485 136 135 ILE C C 178.015 0.15 1 1486 136 135 ILE CA C 67.057 0.15 1 1487 136 135 ILE CB C 38.557 0.15 1 1488 136 135 ILE CG1 C 30.795 0.027 1 1489 136 135 ILE CG2 C 18.679 0.15 1 1490 136 135 ILE CD1 C 15.744 0.15 1 1491 136 135 ILE N N 120.470 0.15 1 1492 137 136 GLU H H 8.124 0.008 1 1493 137 136 GLU HA H 3.879 0.003 1 1494 137 136 GLU HB3 H 2.117 0.02 2 1495 137 136 GLU HG2 H 2.237 0.004 2 1496 137 136 GLU HG3 H 2.527 0.02 2 1497 137 136 GLU C C 178.944 0.15 1 1498 137 136 GLU CA C 60.339 0.15 1 1499 137 136 GLU CB C 29.319 0.15 1 1500 137 136 GLU CG C 36.713 0.017 1 1501 137 136 GLU N N 117.126 0.15 1 1502 138 137 GLU H H 7.878 0.005 1 1503 138 137 GLU HA H 4.100 0.013 1 1504 138 137 GLU HB3 H 2.139 0.02 2 1505 138 137 GLU HG2 H 2.161 0.02 2 1506 138 137 GLU HG3 H 2.360 0.02 2 1507 138 137 GLU C C 179.679 0.15 1 1508 138 137 GLU CA C 59.731 0.15 1 1509 138 137 GLU CB C 30.200 0.15 1 1510 138 137 GLU CG C 36.427 0.043 1 1511 138 137 GLU N N 118.624 0.15 1 1512 139 138 VAL H H 8.752 0.008 1 1513 139 138 VAL HA H 3.600 0.011 1 1514 139 138 VAL HB H 1.985 0.007 1 1515 139 138 VAL HG1 H 0.146 0.008 1 1516 139 138 VAL HG2 H 1.097 0.003 1 1517 139 138 VAL C C 177.881 0.15 1 1518 139 138 VAL CA C 66.429 0.15 1 1519 139 138 VAL CB C 32.340 0.045 1 1520 139 138 VAL CG1 C 21.919 0.15 2 1521 139 138 VAL CG2 C 23.521 0.15 2 1522 139 138 VAL N N 119.898 0.15 1 1523 140 139 PHE H H 8.072 0.012 1 1524 140 139 PHE HA H 4.215 0.008 1 1525 140 139 PHE HB2 H 2.701 0.007 2 1526 140 139 PHE HB3 H 3.196 0.007 2 1527 140 139 PHE HD1 H 7.624 0.014 3 1528 140 139 PHE HD2 H 7.624 0.014 3 1529 140 139 PHE HE1 H 6.954 0.013 3 1530 140 139 PHE HE2 H 6.954 0.013 3 1531 140 139 PHE HZ H 6.843 0.02 1 1532 140 139 PHE C C 175.417 0.15 1 1533 140 139 PHE CA C 59.900 0.15 1 1534 140 139 PHE CB C 38.400 0.006 1 1535 140 139 PHE CD1 C 132.417 0.15 3 1536 140 139 PHE CE1 C 129.812 0.15 3 1537 140 139 PHE CZ C 129.201 0.15 1 1538 140 139 PHE N N 112.228 0.15 1 1539 141 140 GLU H H 7.372 0.003 1 1540 141 140 GLU HA H 4.181 0.02 1 1541 141 140 GLU HB2 H 2.094 0.02 2 1542 141 140 GLU HB3 H 2.447 0.005 2 1543 141 140 GLU HG3 H 2.395 0.001 2 1544 141 140 GLU C C 176.316 0.15 1 1545 141 140 GLU CA C 59.347 0.15 1 1546 141 140 GLU CB C 29.787 0.026 1 1547 141 140 GLU CG C 36.064 0.15 1 1548 141 140 GLU N N 124.329 0.15 1 1549 142 141 ALA H H 8.874 0.02 1 1550 142 141 ALA HA H 4.365 0.02 1 1551 142 141 ALA HB H 1.489 0.002 1 1552 142 141 ALA C C 177.205 0.15 1 1553 142 141 ALA CA C 53.253 0.15 1 1554 142 141 ALA CB C 17.687 0.15 1 1555 142 141 ALA N N 122.041 0.15 1 1556 143 142 THR H H 7.780 0.018 1 1557 143 142 THR HA H 4.841 0.02 1 1558 143 142 THR HB H 4.432 0.02 1 1559 143 142 THR HG1 H 5.463 0.02 1 1560 143 142 THR HG2 H 1.245 0.007 1 1561 143 142 THR C C 174.324 0.15 1 1562 143 142 THR CA C 61.474 0.15 1 1563 143 142 THR CB C 72.919 0.15 1 1564 143 142 THR CG2 C 22.312 0.15 1 1565 143 142 THR N N 107.928 0.15 1 1566 144 143 ASP H H 8.919 0.02 1 1567 144 143 ASP HA H 4.960 0.009 1 1568 144 143 ASP HB2 H 2.687 0.02 2 1569 144 143 ASP HB3 H 2.895 0.001 2 1570 144 143 ASP C C 175.562 0.15 1 1571 144 143 ASP CA C 53.927 0.15 1 1572 144 143 ASP CB C 40.783 0.15 1 1573 144 143 ASP N N 120.188 0.15 1 1574 145 144 ILE H H 7.397 0.007 1 1575 145 144 ILE HA H 4.009 0.02 1 1576 145 144 ILE HB H 1.802 0.005 1 1577 145 144 ILE HG12 H 1.353 0.004 2 1578 145 144 ILE HG13 H 1.749 0.02 2 1579 145 144 ILE HG2 H 0.500 0.006 1 1580 145 144 ILE HD1 H 1.100 0.004 1 1581 145 144 ILE C C 175.408 0.15 1 1582 145 144 ILE CA C 62.638 0.003 1 1583 145 144 ILE CB C 39.324 0.15 1 1584 145 144 ILE CG1 C 29.187 0.001 1 1585 145 144 ILE CG2 C 17.200 0.15 1 1586 145 144 ILE CD1 C 14.473 0.15 1 1587 145 144 ILE N N 120.909 0.15 1 1588 146 145 LYS H H 8.699 0.02 1 1589 146 145 LYS HA H 4.407 0.02 1 1590 146 145 LYS HB2 H 1.984 0.02 2 1591 146 145 LYS HB3 H 1.926 0.02 2 1592 146 145 LYS HG2 H 1.522 0.02 2 1593 146 145 LYS HG3 H 1.402 0.02 2 1594 146 145 LYS HD3 H 1.734 0.009 2 1595 146 145 LYS HE3 H 3.031 0.008 2 1596 146 145 LYS C C 175.002 0.15 1 1597 146 145 LYS CA C 56.573 0.15 1 1598 146 145 LYS CB C 33.348 0.15 1 1599 146 145 LYS CG C 25.035 0.15 1 1600 146 145 LYS CD C 28.868 0.15 1 1601 146 145 LYS CE C 42.492 0.15 1 1602 146 145 LYS N N 129.857 0.15 1 1603 147 146 ILE H H 7.940 0.008 1 1604 147 146 ILE HA H 5.026 0.004 1 1605 147 146 ILE HB H 1.522 0.02 1 1606 147 146 ILE HG12 H 0.561 0.02 2 1607 147 146 ILE HG13 H 1.031 0.002 2 1608 147 146 ILE HG2 H 0.640 0.012 1 1609 147 146 ILE HD1 H -0.175 0.007 1 1610 147 146 ILE C C 175.620 0.15 1 1611 147 146 ILE CA C 59.986 0.15 1 1612 147 146 ILE CB C 39.990 0.15 1 1613 147 146 ILE CG1 C 28.515 0.005 1 1614 147 146 ILE CG2 C 18.499 0.15 1 1615 147 146 ILE CD1 C 12.958 0.15 1 1616 147 146 ILE N N 124.495 0.15 1 1617 148 147 THR H H 9.030 0.02 1 1618 148 147 THR HA H 5.084 0.006 1 1619 148 147 THR HB H 4.400 0.02 1 1620 148 147 THR HG2 H 0.687 0.02 1 1621 148 147 THR C C 173.475 0.15 1 1622 148 147 THR CA C 61.343 0.15 1 1623 148 147 THR CB C 69.413 0.15 1 1624 148 147 THR CG2 C 23.416 0.15 1 1625 148 147 THR N N 126.533 0.15 1 1626 149 148 VAL H H 8.778 0.013 1 1627 149 148 VAL HA H 5.118 0.004 1 1628 149 148 VAL HB H 1.526 0.02 1 1629 149 148 VAL HG1 H 0.860 0.005 1 1630 149 148 VAL HG2 H 0.503 0.003 1 1631 149 148 VAL C C 175.840 0.15 1 1632 149 148 VAL CA C 60.083 0.15 1 1633 149 148 VAL CB C 33.219 0.15 1 1634 149 148 VAL CG1 C 22.563 0.15 2 1635 149 148 VAL CG2 C 20.950 0.15 2 1636 149 148 VAL N N 127.455 0.15 1 1637 150 149 TYR H H 8.817 0.02 1 1638 150 149 TYR HA H 5.317 0.002 1 1639 150 149 TYR HB2 H 2.503 0.005 2 1640 150 149 TYR HB3 H 3.341 0.004 2 1641 150 149 TYR HD1 H 6.781 0.005 3 1642 150 149 TYR HD2 H 6.781 0.005 3 1643 150 149 TYR HE1 H 6.737 0.009 3 1644 150 149 TYR HE2 H 6.737 0.009 3 1645 150 149 TYR C C 176.819 0.15 1 1646 150 149 TYR CA C 57.426 0.15 1 1647 150 149 TYR CB C 39.926 0.002 1 1648 150 149 TYR CD2 C 133.344 0.15 3 1649 150 149 TYR CE2 C 118.229 0.15 3 1650 150 149 TYR N N 130.342 0.15 1 1651 151 150 THR H H 8.662 0.002 1 1652 151 150 THR HA H 4.546 0.011 1 1653 151 150 THR HB H 4.033 0.006 1 1654 151 150 THR HG2 H 1.206 0.001 1 1655 151 150 THR C C 172.567 0.15 1 1656 151 150 THR CA C 62.260 0.15 1 1657 151 150 THR CB C 71.285 0.15 1 1658 151 150 THR CG2 C 21.022 0.15 1 1659 151 150 THR N N 117.579 0.15 1 1660 152 151 LEU H H 7.480 0.006 1 1661 152 151 LEU HA H 3.807 0.005 1 1662 152 151 LEU HB2 H 0.958 0.02 2 1663 152 151 LEU HB3 H 1.051 0.006 2 1664 152 151 LEU HG H 0.757 0.005 1 1665 152 151 LEU HD1 H 0.391 0.004 1 1666 152 151 LEU HD2 H 0.265 0.006 1 1667 152 151 LEU CA C 57.308 0.15 1 1668 152 151 LEU CB C 43.067 0.003 1 1669 152 151 LEU CG C 26.910 0.15 1 1670 152 151 LEU CD1 C 23.463 0.15 2 1671 152 151 LEU CD2 C 24.476 0.15 2 1672 152 151 LEU N N 130.874 0.15 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ADENOSINE-5-DIPHOSPHORIBOSE _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 1 186 1 APR H'1 H 6.120 0.02 1 2 186 1 APR H'4 H 4.328 0.02 1 3 186 1 APR H2 H 8.207 0.003 1 4 186 1 APR H51 H 4.200 0.02 1 5 186 1 APR H52 H 4.200 0.02 1 6 186 1 APR H5R1 H 4.230 0.02 1 7 186 1 APR H5R2 H 4.230 0.02 1 8 186 1 APR H61 H 8.418 0.02 1 9 186 1 APR H62 H 8.418 0.02 1 10 186 1 APR H8 H 8.753 0.02 1 11 186 1 APR HR'3 H 3.950 0.02 1 12 186 1 APR HR'4 H 3.885 0.02 1 stop_ save_