data_17031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the PBS linker polypeptide domain of phycobilisome linker protein apcE from Synechocystis sp. Northeast Structural Genomics Consortium Target SgR209C ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Yang Yunhuang . . 3 Cort John R. . 4 Hamilton Keith . . 5 Ciccosanti Colleen . . 6 Lee Dan . . 7 Acton Thomas B. . 8 Xiao Rong . . 9 Everett John K. . 10 Montelione Gaetano T. . 11 Kennedy Michael A. . stop_ _BMRB_accession_number 17031 _BMRB_flat_file_name bmr17031.str _Entry_type new _Submission_date 2010-06-30 _Accession_date 2010-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 1025 '13C chemical shifts' 652 '15N chemical shifts' 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the PBS linker polypeptide domain of phycobilisome linker protein apcE from Synechocystis sp. Northeast Structural Genomics Consortium Target SgR209C' _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 Ramelot Theresa A. . 2 Yang Yunhuang . . 3 Cort John R. . 4 Hamilton Keith . . 5 Ciccosanti Colleen . . 6 Lee Dan . . 7 Acton Thomas B. . 8 Xiao Rong . . 9 Everett John K. . 10 Montelione Gaetano T. . 11 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _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 SLR0335 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SLR0335 $SLR0335 stop_ _System_molecular_weight 17839 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SLR0335 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SLR0335 _Molecular_mass 17840 _Mol_thiol_state 'not present' loop_ _Biological_function 'phycobilisome linker protein' 'light energy harvesting antennae of photosystem II in cyanobacteria' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 155 _Mol_residue_sequence ; PQSYFNAAAKRQKYAMKPGL SALEKNAVIKAAYRQIFERD ITKAYSQSISYLESQVRNGD ISMKEFVRRLAKSPLYRKQF FEPFINSRALELAFRHILGR GPSSREEVQKYFSIVSSGGL PALVDALVDSQEYADYFGEE TVPYLRGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLN 3 SER 4 TYR 5 PHE 6 ASN 7 ALA 8 ALA 9 ALA 10 LYS 11 ARG 12 GLN 13 LYS 14 TYR 15 ALA 16 MET 17 LYS 18 PRO 19 GLY 20 LEU 21 SER 22 ALA 23 LEU 24 GLU 25 LYS 26 ASN 27 ALA 28 VAL 29 ILE 30 LYS 31 ALA 32 ALA 33 TYR 34 ARG 35 GLN 36 ILE 37 PHE 38 GLU 39 ARG 40 ASP 41 ILE 42 THR 43 LYS 44 ALA 45 TYR 46 SER 47 GLN 48 SER 49 ILE 50 SER 51 TYR 52 LEU 53 GLU 54 SER 55 GLN 56 VAL 57 ARG 58 ASN 59 GLY 60 ASP 61 ILE 62 SER 63 MET 64 LYS 65 GLU 66 PHE 67 VAL 68 ARG 69 ARG 70 LEU 71 ALA 72 LYS 73 SER 74 PRO 75 LEU 76 TYR 77 ARG 78 LYS 79 GLN 80 PHE 81 PHE 82 GLU 83 PRO 84 PHE 85 ILE 86 ASN 87 SER 88 ARG 89 ALA 90 LEU 91 GLU 92 LEU 93 ALA 94 PHE 95 ARG 96 HIS 97 ILE 98 LEU 99 GLY 100 ARG 101 GLY 102 PRO 103 SER 104 SER 105 ARG 106 GLU 107 GLU 108 VAL 109 GLN 110 LYS 111 TYR 112 PHE 113 SER 114 ILE 115 VAL 116 SER 117 SER 118 GLY 119 GLY 120 LEU 121 PRO 122 ALA 123 LEU 124 VAL 125 ASP 126 ALA 127 LEU 128 VAL 129 ASP 130 SER 131 GLN 132 GLU 133 TYR 134 ALA 135 ASP 136 TYR 137 PHE 138 GLY 139 GLU 140 GLU 141 THR 142 VAL 143 PRO 144 TYR 145 LEU 146 ARG 147 GLY 148 LEU 149 GLU 150 HIS 151 HIS 152 HIS 153 HIS 154 HIS 155 HIS stop_ _Sequence_homology_query_date 2010-09-12 _Sequence_homology_query_revised_last_date 2010-09-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L06 "Solution Nmr Structure Of The Pbs Linker Polypeptide Domain Of Phycobilisome Linker Protein Apce From Synechocystis Sp. Northeast Structural Genomics Consortium Target Sgr209c" 100.00 155 100.00 100.00 4.95e-85 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 _Details $SLR0335 'Synechocystis sp.' 1143 Bacteria . Synechocystis . slr0335 'phycobilisome linker protein' 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 $SLR0335 'recombinant technology' . Escherichia coli 'BL21(DE3) pMGK' pET21-23C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $SLR0335 1.4 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $SLR0335 1.4 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $SLR0335 1.2 mM '[U-5% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.25 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address '(PDBStat) R. Tejero, G.T. Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name Cyana _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'at PNNL' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details 'at PNNL' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aliph_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliph' _Sample_label $NC_sample save_ save_4D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_(H)CC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample_in_D2O save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5_sample save_ save_3D_H(CC)(CO)NH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_arom_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY arom' _Sample_label $NC_sample save_ save_(H)CCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label $NC_sample_in_D2O save_ save_3D_HNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 .5 K pH 6.5 .1 pH pressure 1 . atm 'ionic strength' 100 5 mM 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliph' '3D HNCO' '3D CBCA(CO)NH' '3D 1H-13C NOESY arom' stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SLR0335 _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 6 6 ASN HD21 H 6.91 0.02 2 2 6 6 ASN HD22 H 7.61 0.02 2 3 6 6 ASN C C 173.8 0.2 1 4 6 6 ASN CA C 53.0 0.2 1 5 6 6 ASN CB C 39.3 0.2 1 6 6 6 ASN CG C 176.9 0.2 1 7 6 6 ASN ND2 N 113.4 0.2 1 8 7 7 ALA H H 8.36 0.02 1 9 7 7 ALA CA C 52.5 0.2 1 10 7 7 ALA CB C 19.1 0.2 1 11 7 7 ALA N N 126.0 0.2 1 12 9 9 ALA HA H 4.31 0.02 1 13 9 9 ALA HB H 1.34 0.02 1 14 9 9 ALA C C 177.5 0.2 1 15 9 9 ALA CA C 52.3 0.2 1 16 9 9 ALA CB C 19.3 0.2 1 17 10 10 LYS H H 8.43 0.02 1 18 10 10 LYS HA H 4.28 0.02 1 19 10 10 LYS HB2 H 1.70 0.02 2 20 10 10 LYS HB3 H 1.76 0.02 2 21 10 10 LYS HD2 H 1.61 0.02 2 22 10 10 LYS HD3 H 1.61 0.02 2 23 10 10 LYS HE2 H 2.94 0.02 2 24 10 10 LYS HE3 H 2.94 0.02 2 25 10 10 LYS HG2 H 1.36 0.02 2 26 10 10 LYS HG3 H 1.36 0.02 2 27 10 10 LYS C C 176.2 0.2 1 28 10 10 LYS CA C 56.3 0.2 1 29 10 10 LYS CB C 33.1 0.2 1 30 10 10 LYS CD C 29.2 0.2 1 31 10 10 LYS CE C 42.0 0.2 1 32 10 10 LYS CG C 24.8 0.2 1 33 10 10 LYS N N 121.8 0.2 1 34 11 11 ARG H H 8.46 0.02 1 35 11 11 ARG HA H 4.22 0.02 1 36 11 11 ARG HB2 H 1.65 0.02 2 37 11 11 ARG HB3 H 1.65 0.02 2 38 11 11 ARG HD2 H 3.00 0.02 2 39 11 11 ARG HD3 H 3.00 0.02 2 40 11 11 ARG HG2 H 1.37 0.02 2 41 11 11 ARG HG3 H 1.51 0.02 2 42 11 11 ARG C C 175.6 0.2 1 43 11 11 ARG CA C 55.8 0.2 1 44 11 11 ARG CB C 30.7 0.2 1 45 11 11 ARG CD C 43.2 0.2 1 46 11 11 ARG CG C 26.9 0.2 1 47 11 11 ARG N N 123.8 0.2 1 48 12 12 GLN H H 8.42 0.02 1 49 12 12 GLN HA H 4.12 0.02 1 50 12 12 GLN HB2 H 1.71 0.02 2 51 12 12 GLN HB3 H 1.76 0.02 2 52 12 12 GLN HE21 H 7.28 0.02 1 53 12 12 GLN HE22 H 6.78 0.02 1 54 12 12 GLN HG2 H 1.95 0.02 2 55 12 12 GLN HG3 H 1.95 0.02 2 56 12 12 GLN C C 174.5 0.2 1 57 12 12 GLN CA C 55.7 0.2 1 58 12 12 GLN CB C 29.9 0.2 1 59 12 12 GLN CD C 180.1 0.2 1 60 12 12 GLN CG C 33.4 0.2 1 61 12 12 GLN N N 123.9 0.2 1 62 12 12 GLN NE2 N 112.3 0.2 1 63 13 13 LYS H H 7.97 0.02 1 64 13 13 LYS HA H 4.44 0.02 1 65 13 13 LYS HB2 H 1.51 0.02 2 66 13 13 LYS HB3 H 1.51 0.02 2 67 13 13 LYS HD2 H 1.50 0.02 2 68 13 13 LYS HD3 H 1.50 0.02 2 69 13 13 LYS HE2 H 2.72 0.02 2 70 13 13 LYS HE3 H 2.72 0.02 2 71 13 13 LYS HG2 H 0.90 0.02 2 72 13 13 LYS HG3 H 1.11 0.02 2 73 13 13 LYS C C 175.7 0.2 1 74 13 13 LYS CA C 55.1 0.2 1 75 13 13 LYS CB C 34.0 0.2 1 76 13 13 LYS CD C 29.6 0.2 1 77 13 13 LYS CE C 42.0 0.2 1 78 13 13 LYS CG C 24.8 0.2 1 79 13 13 LYS N N 122.1 0.2 1 80 14 14 TYR H H 9.50 0.02 1 81 14 14 TYR HA H 4.50 0.02 1 82 14 14 TYR HB2 H 2.76 0.02 2 83 14 14 TYR HB3 H 2.82 0.02 2 84 14 14 TYR HD1 H 6.96 0.02 3 85 14 14 TYR HD2 H 6.96 0.02 3 86 14 14 TYR HE1 H 6.69 0.02 3 87 14 14 TYR HE2 H 6.69 0.02 3 88 14 14 TYR C C 173.7 0.2 1 89 14 14 TYR CA C 58.1 0.2 1 90 14 14 TYR CB C 40.2 0.2 1 91 14 14 TYR CD1 C 133.4 0.2 3 92 14 14 TYR CD2 C 133.4 0.2 3 93 14 14 TYR CE1 C 118.1 0.2 3 94 14 14 TYR CE2 C 118.1 0.2 3 95 14 14 TYR N N 123.9 0.2 1 96 15 15 ALA H H 8.15 0.02 1 97 15 15 ALA HA H 5.22 0.02 1 98 15 15 ALA HB H 1.23 0.02 1 99 15 15 ALA C C 176.2 0.2 1 100 15 15 ALA CA C 50.7 0.2 1 101 15 15 ALA CB C 22.5 0.2 1 102 15 15 ALA N N 123.1 0.2 1 103 16 16 MET H H 8.99 0.02 1 104 16 16 MET HA H 4.72 0.02 1 105 16 16 MET HB2 H 1.64 0.02 2 106 16 16 MET HB3 H 2.44 0.02 2 107 16 16 MET HE H 1.82 0.02 1 108 16 16 MET HG2 H 2.40 0.02 2 109 16 16 MET HG3 H 2.58 0.02 2 110 16 16 MET C C 173.7 0.2 1 111 16 16 MET CA C 53.7 0.2 1 112 16 16 MET CB C 31.2 0.2 1 113 16 16 MET CE C 17.2 0.2 1 114 16 16 MET CG C 33.2 0.2 1 115 16 16 MET N N 123.2 0.2 1 116 17 17 LYS H H 6.79 0.02 1 117 17 17 LYS HA H 4.83 0.02 1 118 17 17 LYS HB2 H 1.56 0.02 2 119 17 17 LYS HB3 H 1.88 0.02 2 120 17 17 LYS HD2 H 1.64 0.02 2 121 17 17 LYS HD3 H 1.64 0.02 2 122 17 17 LYS HE2 H 2.88 0.02 2 123 17 17 LYS HE3 H 2.88 0.02 2 124 17 17 LYS HG2 H 1.27 0.02 2 125 17 17 LYS HG3 H 1.35 0.02 2 126 17 17 LYS CA C 53.4 0.2 1 127 17 17 LYS CB C 33.6 0.2 1 128 17 17 LYS CD C 29.2 0.2 1 129 17 17 LYS CE C 42.1 0.2 1 130 17 17 LYS CG C 24.2 0.2 1 131 17 17 LYS N N 123.8 0.2 1 132 18 18 PRO HA H 4.37 0.02 1 133 18 18 PRO HB2 H 1.84 0.02 2 134 18 18 PRO HB3 H 2.33 0.02 2 135 18 18 PRO HD2 H 3.62 0.02 2 136 18 18 PRO HD3 H 3.87 0.02 2 137 18 18 PRO HG2 H 1.98 0.02 2 138 18 18 PRO HG3 H 2.07 0.02 2 139 18 18 PRO C C 178.2 0.2 1 140 18 18 PRO CA C 64.0 0.2 1 141 18 18 PRO CB C 32.0 0.2 1 142 18 18 PRO CD C 50.7 0.2 1 143 18 18 PRO CG C 27.8 0.2 1 144 19 19 GLY H H 8.60 0.02 1 145 19 19 GLY HA2 H 3.84 0.02 2 146 19 19 GLY HA3 H 3.92 0.02 2 147 19 19 GLY C C 174.9 0.2 1 148 19 19 GLY CA C 45.5 0.2 1 149 19 19 GLY N N 107.9 0.2 1 150 20 20 LEU H H 7.09 0.02 1 151 20 20 LEU HA H 4.39 0.02 1 152 20 20 LEU HB2 H 1.65 0.02 2 153 20 20 LEU HB3 H 1.77 0.02 2 154 20 20 LEU HD1 H 1.21 0.02 1 155 20 20 LEU HD2 H 0.90 0.02 1 156 20 20 LEU HG H 2.02 0.02 1 157 20 20 LEU C C 177.5 0.2 1 158 20 20 LEU CA C 54.8 0.2 1 159 20 20 LEU CB C 43.5 0.2 1 160 20 20 LEU CD1 C 26.8 0.2 1 161 20 20 LEU CD2 C 22.2 0.2 1 162 20 20 LEU CG C 26.3 0.2 1 163 20 20 LEU N N 119.2 0.2 1 164 21 21 SER H H 9.19 0.02 1 165 21 21 SER HA H 4.48 0.02 1 166 21 21 SER HB2 H 4.10 0.02 2 167 21 21 SER HB3 H 4.39 0.02 2 168 21 21 SER C C 174.6 0.2 1 169 21 21 SER CA C 57.4 0.2 1 170 21 21 SER CB C 65.2 0.2 1 171 21 21 SER N N 118.6 0.2 1 172 22 22 ALA H H 8.95 0.02 1 173 22 22 ALA HA H 4.00 0.02 1 174 22 22 ALA HB H 1.47 0.02 1 175 22 22 ALA C C 180.2 0.2 1 176 22 22 ALA CA C 56.1 0.2 1 177 22 22 ALA CB C 17.9 0.2 1 178 22 22 ALA N N 124.0 0.2 1 179 23 23 LEU H H 8.08 0.02 1 180 23 23 LEU HA H 4.08 0.02 1 181 23 23 LEU HB2 H 1.56 0.02 2 182 23 23 LEU HB3 H 1.72 0.02 2 183 23 23 LEU HD1 H 0.95 0.02 1 184 23 23 LEU HD2 H 0.88 0.02 1 185 23 23 LEU HG H 1.75 0.02 1 186 23 23 LEU C C 180.8 0.2 1 187 23 23 LEU CA C 58.2 0.2 1 188 23 23 LEU CB C 42.2 0.2 1 189 23 23 LEU CD1 C 25.0 0.2 1 190 23 23 LEU CD2 C 23.9 0.2 1 191 23 23 LEU CG C 27.1 0.2 1 192 23 23 LEU N N 116.7 0.2 1 193 24 24 GLU H H 7.82 0.02 1 194 24 24 GLU HA H 4.12 0.02 1 195 24 24 GLU HB2 H 2.11 0.02 2 196 24 24 GLU HB3 H 2.36 0.02 2 197 24 24 GLU HG2 H 2.30 0.02 2 198 24 24 GLU HG3 H 2.36 0.02 2 199 24 24 GLU C C 179.9 0.2 1 200 24 24 GLU CA C 59.1 0.2 1 201 24 24 GLU CB C 30.7 0.2 1 202 24 24 GLU CG C 37.6 0.2 1 203 24 24 GLU N N 121.0 0.2 1 204 25 25 LYS H H 8.88 0.02 1 205 25 25 LYS HA H 3.77 0.02 1 206 25 25 LYS HB2 H 1.48 0.02 2 207 25 25 LYS HB3 H 2.01 0.02 2 208 25 25 LYS HD2 H 1.64 0.02 2 209 25 25 LYS HD3 H 1.64 0.02 2 210 25 25 LYS HE2 H 3.07 0.02 2 211 25 25 LYS HE3 H 3.07 0.02 2 212 25 25 LYS HG2 H 1.34 0.02 2 213 25 25 LYS HG3 H 1.74 0.02 2 214 25 25 LYS C C 178.5 0.2 1 215 25 25 LYS CA C 61.2 0.2 1 216 25 25 LYS CB C 33.3 0.2 1 217 25 25 LYS CD C 30.7 0.2 1 218 25 25 LYS CE C 42.3 0.2 1 219 25 25 LYS CG C 27.8 0.2 1 220 25 25 LYS N N 119.7 0.2 1 221 26 26 ASN H H 8.08 0.02 1 222 26 26 ASN HA H 4.35 0.02 1 223 26 26 ASN HB2 H 2.80 0.02 2 224 26 26 ASN HB3 H 3.03 0.02 2 225 26 26 ASN HD21 H 7.60 0.02 1 226 26 26 ASN HD22 H 6.95 0.02 1 227 26 26 ASN C C 177.7 0.2 1 228 26 26 ASN CA C 55.8 0.2 1 229 26 26 ASN CB C 37.6 0.2 1 230 26 26 ASN CG C 175.7 0.2 1 231 26 26 ASN N N 116.7 0.2 1 232 26 26 ASN ND2 N 110.9 0.2 1 233 27 27 ALA H H 7.57 0.02 1 234 27 27 ALA HA H 4.09 0.02 1 235 27 27 ALA HB H 1.62 0.02 1 236 27 27 ALA C C 180.2 0.2 1 237 27 27 ALA CA C 55.0 0.2 1 238 27 27 ALA CB C 18.2 0.2 1 239 27 27 ALA N N 122.4 0.2 1 240 28 28 VAL H H 7.86 0.02 1 241 28 28 VAL HA H 3.35 0.02 1 242 28 28 VAL HB H 2.18 0.02 1 243 28 28 VAL HG1 H 0.74 0.02 1 244 28 28 VAL HG2 H 1.21 0.02 1 245 28 28 VAL C C 177.0 0.2 1 246 28 28 VAL CA C 66.4 0.2 1 247 28 28 VAL CB C 31.5 0.2 1 248 28 28 VAL CG1 C 22.8 0.2 1 249 28 28 VAL CG2 C 23.3 0.2 1 250 28 28 VAL N N 120.5 0.2 1 251 29 29 ILE H H 7.82 0.02 1 252 29 29 ILE HA H 3.18 0.02 1 253 29 29 ILE HB H 1.77 0.02 1 254 29 29 ILE HD1 H 0.49 0.02 1 255 29 29 ILE HG12 H 0.75 0.02 2 256 29 29 ILE HG13 H 1.33 0.02 2 257 29 29 ILE HG2 H 0.61 0.02 1 258 29 29 ILE C C 177.1 0.2 1 259 29 29 ILE CA C 65.0 0.2 1 260 29 29 ILE CB C 37.2 0.2 1 261 29 29 ILE CD1 C 12.8 0.2 1 262 29 29 ILE CG1 C 29.3 0.2 1 263 29 29 ILE CG2 C 18.3 0.2 1 264 29 29 ILE N N 119.4 0.2 1 265 30 30 LYS H H 7.92 0.02 1 266 30 30 LYS HA H 3.93 0.02 1 267 30 30 LYS HB2 H 1.78 0.02 2 268 30 30 LYS HB3 H 1.78 0.02 2 269 30 30 LYS HD2 H 1.63 0.02 2 270 30 30 LYS HD3 H 1.63 0.02 2 271 30 30 LYS HE2 H 2.96 0.02 2 272 30 30 LYS HE3 H 2.96 0.02 2 273 30 30 LYS HG2 H 1.49 0.02 2 274 30 30 LYS HG3 H 1.59 0.02 2 275 30 30 LYS C C 179.1 0.2 1 276 30 30 LYS CA C 60.0 0.2 1 277 30 30 LYS CB C 32.1 0.2 1 278 30 30 LYS CD C 29.4 0.2 1 279 30 30 LYS CE C 42.2 0.2 1 280 30 30 LYS CG C 25.7 0.2 1 281 30 30 LYS N N 117.0 0.2 1 282 31 31 ALA H H 7.53 0.02 1 283 31 31 ALA HA H 3.74 0.02 1 284 31 31 ALA HB H 0.76 0.02 1 285 31 31 ALA C C 180.8 0.2 1 286 31 31 ALA CA C 54.9 0.2 1 287 31 31 ALA CB C 17.1 0.2 1 288 31 31 ALA N N 120.5 0.2 1 289 32 32 ALA H H 7.92 0.02 1 290 32 32 ALA HA H 3.94 0.02 1 291 32 32 ALA HB H 1.41 0.02 1 292 32 32 ALA C C 179.0 0.2 1 293 32 32 ALA CA C 55.6 0.2 1 294 32 32 ALA CB C 16.7 0.2 1 295 32 32 ALA N N 123.8 0.2 1 296 33 33 TYR H H 7.94 0.02 1 297 33 33 TYR HA H 4.66 0.02 1 298 33 33 TYR HB2 H 3.29 0.02 2 299 33 33 TYR HB3 H 3.53 0.02 2 300 33 33 TYR HD1 H 7.04 0.02 3 301 33 33 TYR HD2 H 7.04 0.02 3 302 33 33 TYR HE1 H 6.74 0.02 3 303 33 33 TYR HE2 H 6.74 0.02 3 304 33 33 TYR C C 178.8 0.2 1 305 33 33 TYR CA C 59.3 0.2 1 306 33 33 TYR CB C 36.8 0.2 1 307 33 33 TYR CD1 C 130.7 0.2 3 308 33 33 TYR CD2 C 130.7 0.2 3 309 33 33 TYR CE1 C 118.4 0.2 3 310 33 33 TYR CE2 C 118.4 0.2 3 311 33 33 TYR N N 117.1 0.2 1 312 34 34 ARG H H 8.41 0.02 1 313 34 34 ARG HA H 3.70 0.02 1 314 34 34 ARG HB2 H 1.77 0.02 2 315 34 34 ARG HB3 H 1.77 0.02 2 316 34 34 ARG HD2 H 3.08 0.02 2 317 34 34 ARG HD3 H 3.20 0.02 2 318 34 34 ARG HG2 H 1.33 0.02 2 319 34 34 ARG HG3 H 1.78 0.02 2 320 34 34 ARG C C 178.6 0.2 1 321 34 34 ARG CA C 60.2 0.2 1 322 34 34 ARG CB C 30.0 0.2 1 323 34 34 ARG CD C 43.4 0.2 1 324 34 34 ARG CG C 28.3 0.2 1 325 34 34 ARG N N 117.7 0.2 1 326 35 35 GLN H H 7.87 0.02 1 327 35 35 GLN HA H 4.13 0.02 1 328 35 35 GLN HB2 H 1.75 0.02 2 329 35 35 GLN HB3 H 2.16 0.02 2 330 35 35 GLN C C 176.0 0.2 1 331 35 35 GLN CA C 57.3 0.2 1 332 35 35 GLN CB C 27.0 0.2 1 333 35 35 GLN CG C 31.0 0.2 1 334 35 35 GLN N N 119.3 0.2 1 335 36 36 ILE H H 7.84 0.02 1 336 36 36 ILE HA H 3.43 0.02 1 337 36 36 ILE HB H 1.45 0.02 1 338 36 36 ILE HD1 H 0.50 0.02 1 339 36 36 ILE HG12 H 1.11 0.02 2 340 36 36 ILE HG13 H 1.37 0.02 2 341 36 36 ILE HG2 H -0.08 0.02 1 342 36 36 ILE C C 173.5 0.2 1 343 36 36 ILE CA C 61.9 0.2 1 344 36 36 ILE CB C 37.2 0.2 1 345 36 36 ILE CD1 C 11.3 0.2 1 346 36 36 ILE CG1 C 27.7 0.2 1 347 36 36 ILE CG2 C 17.2 0.2 1 348 36 36 ILE N N 115.4 0.2 1 349 37 37 PHE H H 8.28 0.02 1 350 37 37 PHE HA H 4.73 0.02 1 351 37 37 PHE HB2 H 3.20 0.02 2 352 37 37 PHE HB3 H 3.25 0.02 2 353 37 37 PHE HD1 H 7.31 0.02 3 354 37 37 PHE HD2 H 7.31 0.02 3 355 37 37 PHE HE1 H 7.38 0.02 3 356 37 37 PHE HE2 H 7.38 0.02 3 357 37 37 PHE C C 176.2 0.2 1 358 37 37 PHE CA C 57.3 0.2 1 359 37 37 PHE CB C 40.0 0.2 1 360 37 37 PHE CD1 C 131.6 0.2 3 361 37 37 PHE CD2 C 131.6 0.2 3 362 37 37 PHE CE1 C 131.8 0.2 3 363 37 37 PHE CE2 C 131.8 0.2 3 364 37 37 PHE N N 109.0 0.2 1 365 38 38 GLU H H 7.31 0.02 1 366 38 38 GLU HA H 4.32 0.02 1 367 38 38 GLU HB2 H 2.34 0.02 2 368 38 38 GLU HB3 H 2.53 0.02 2 369 38 38 GLU HG2 H 1.84 0.02 2 370 38 38 GLU HG3 H 2.21 0.02 2 371 38 38 GLU C C 174.9 0.2 1 372 38 38 GLU CA C 58.2 0.2 1 373 38 38 GLU CB C 26.1 0.2 1 374 38 38 GLU CG C 36.5 0.2 1 375 38 38 GLU N N 111.3 0.2 1 376 39 39 ARG H H 7.53 0.02 1 377 39 39 ARG HA H 4.49 0.02 1 378 39 39 ARG HB2 H 1.70 0.02 2 379 39 39 ARG HB3 H 2.02 0.02 2 380 39 39 ARG HD2 H 3.06 0.02 2 381 39 39 ARG HD3 H 3.06 0.02 2 382 39 39 ARG HE H 7.15 0.02 1 383 39 39 ARG HG2 H 1.19 0.02 2 384 39 39 ARG HG3 H 1.49 0.02 2 385 39 39 ARG C C 173.3 0.2 1 386 39 39 ARG CA C 54.6 0.2 1 387 39 39 ARG CB C 32.0 0.2 1 388 39 39 ARG CD C 43.5 0.2 1 389 39 39 ARG CG C 25.4 0.2 1 390 39 39 ARG N N 113.7 0.2 1 391 39 39 ARG NE N 85.1 0.2 1 392 40 40 ASP H H 8.36 0.02 1 393 40 40 ASP HA H 4.67 0.02 1 394 40 40 ASP HB2 H 2.53 0.02 2 395 40 40 ASP HB3 H 2.69 0.02 2 396 40 40 ASP C C 177.0 0.2 1 397 40 40 ASP CA C 54.1 0.2 1 398 40 40 ASP CB C 40.8 0.2 1 399 40 40 ASP N N 117.3 0.2 1 400 41 41 ILE H H 7.08 0.02 1 401 41 41 ILE HA H 4.06 0.02 1 402 41 41 ILE HB H 1.43 0.02 1 403 41 41 ILE HD1 H -0.09 0.02 1 404 41 41 ILE HG12 H 0.35 0.02 2 405 41 41 ILE HG13 H 0.50 0.02 2 406 41 41 ILE HG2 H 0.35 0.02 1 407 41 41 ILE C C 175.7 0.2 1 408 41 41 ILE CA C 60.5 0.2 1 409 41 41 ILE CB C 38.0 0.2 1 410 41 41 ILE CD1 C 13.2 0.2 1 411 41 41 ILE CG1 C 25.9 0.2 1 412 41 41 ILE CG2 C 17.8 0.2 1 413 41 41 ILE N N 120.4 0.2 1 414 42 42 THR H H 7.83 0.02 1 415 42 42 THR HA H 3.95 0.02 1 416 42 42 THR HB H 4.22 0.02 1 417 42 42 THR HG2 H 1.16 0.02 1 418 42 42 THR C C 175.2 0.2 1 419 42 42 THR CA C 63.2 0.2 1 420 42 42 THR CB C 70.0 0.2 1 421 42 42 THR CG2 C 21.9 0.2 1 422 42 42 THR N N 115.9 0.2 1 423 43 43 LYS H H 8.13 0.02 1 424 43 43 LYS HA H 4.03 0.02 1 425 43 43 LYS HB2 H 1.73 0.02 2 426 43 43 LYS HB3 H 1.79 0.02 2 427 43 43 LYS HD2 H 1.63 0.02 2 428 43 43 LYS HD3 H 1.63 0.02 2 429 43 43 LYS HE2 H 2.94 0.02 2 430 43 43 LYS HE3 H 2.94 0.02 2 431 43 43 LYS HG2 H 1.36 0.02 2 432 43 43 LYS HG3 H 1.36 0.02 2 433 43 43 LYS C C 176.9 0.2 1 434 43 43 LYS CA C 57.8 0.2 1 435 43 43 LYS CB C 32.0 0.2 1 436 43 43 LYS CD C 29.0 0.2 1 437 43 43 LYS CE C 42.0 0.2 1 438 43 43 LYS CG C 24.8 0.2 1 439 43 43 LYS N N 119.9 0.2 1 440 44 44 ALA H H 7.93 0.02 1 441 44 44 ALA HA H 4.16 0.02 1 442 44 44 ALA HB H 1.16 0.02 1 443 44 44 ALA C C 177.8 0.2 1 444 44 44 ALA CA C 52.9 0.2 1 445 44 44 ALA CB C 18.7 0.2 1 446 44 44 ALA N N 121.3 0.2 1 447 45 45 TYR H H 7.75 0.02 1 448 45 45 TYR HA H 4.33 0.02 1 449 45 45 TYR HB2 H 2.89 0.02 2 450 45 45 TYR HB3 H 2.89 0.02 2 451 45 45 TYR HD1 H 6.91 0.02 3 452 45 45 TYR HD2 H 6.91 0.02 3 453 45 45 TYR HE1 H 6.70 0.02 3 454 45 45 TYR HE2 H 6.70 0.02 3 455 45 45 TYR C C 176.2 0.2 1 456 45 45 TYR CA C 58.7 0.2 1 457 45 45 TYR CB C 38.6 0.2 1 458 45 45 TYR CD1 C 132.9 0.2 3 459 45 45 TYR CD2 C 132.9 0.2 3 460 45 45 TYR CE1 C 118.3 0.2 3 461 45 45 TYR CE2 C 118.3 0.2 3 462 45 45 TYR N N 117.8 0.2 1 463 46 46 SER H H 7.80 0.02 1 464 46 46 SER HA H 4.34 0.02 1 465 46 46 SER HB2 H 3.77 0.02 2 466 46 46 SER HB3 H 4.02 0.02 2 467 46 46 SER CA C 58.1 0.2 1 468 46 46 SER CB C 64.2 0.2 1 469 46 46 SER N N 114.4 0.2 1 470 47 47 GLN HA H 4.10 0.02 1 471 47 47 GLN HB2 H 2.12 0.02 2 472 47 47 GLN HB3 H 2.12 0.02 2 473 47 47 GLN HE21 H 7.50 0.02 1 474 47 47 GLN HE22 H 6.85 0.02 1 475 47 47 GLN HG2 H 2.42 0.02 2 476 47 47 GLN HG3 H 2.42 0.02 2 477 47 47 GLN C C 178.4 0.2 1 478 47 47 GLN CA C 59.0 0.2 1 479 47 47 GLN CB C 28.3 0.2 1 480 47 47 GLN CD C 180.3 0.2 1 481 47 47 GLN CG C 33.9 0.2 1 482 47 47 GLN NE2 N 112.2 0.2 1 483 48 48 SER H H 8.28 0.02 1 484 48 48 SER HA H 4.34 0.02 1 485 48 48 SER HB2 H 3.97 0.02 2 486 48 48 SER HB3 H 3.97 0.02 2 487 48 48 SER C C 176.7 0.2 1 488 48 48 SER CA C 61.2 0.2 1 489 48 48 SER CB C 62.8 0.2 1 490 48 48 SER N N 114.3 0.2 1 491 49 49 ILE H H 7.59 0.02 1 492 49 49 ILE HA H 4.23 0.02 1 493 49 49 ILE HB H 1.97 0.02 1 494 49 49 ILE HD1 H 0.79 0.02 1 495 49 49 ILE HG12 H 1.19 0.02 2 496 49 49 ILE HG13 H 1.48 0.02 2 497 49 49 ILE HG2 H 0.90 0.02 1 498 49 49 ILE C C 177.1 0.2 1 499 49 49 ILE CA C 62.9 0.2 1 500 49 49 ILE CB C 37.5 0.2 1 501 49 49 ILE CD1 C 12.5 0.2 1 502 49 49 ILE CG1 C 28.3 0.2 1 503 49 49 ILE CG2 C 18.2 0.2 1 504 49 49 ILE N N 119.9 0.2 1 505 50 50 SER H H 8.01 0.02 1 506 50 50 SER HA H 4.14 0.02 1 507 50 50 SER HB2 H 3.95 0.02 2 508 50 50 SER HB3 H 4.05 0.02 2 509 50 50 SER C C 177.4 0.2 1 510 50 50 SER CA C 62.1 0.2 1 511 50 50 SER CB C 62.6 0.2 1 512 50 50 SER N N 116.8 0.2 1 513 51 51 TYR H H 8.30 0.02 1 514 51 51 TYR HA H 4.41 0.02 1 515 51 51 TYR HB2 H 3.09 0.02 2 516 51 51 TYR HB3 H 3.22 0.02 2 517 51 51 TYR HD1 H 7.13 0.02 3 518 51 51 TYR HD2 H 7.13 0.02 3 519 51 51 TYR HE1 H 6.79 0.02 3 520 51 51 TYR HE2 H 6.79 0.02 3 521 51 51 TYR C C 178.3 0.2 1 522 51 51 TYR CA C 60.9 0.2 1 523 51 51 TYR CB C 37.7 0.2 1 524 51 51 TYR CD1 C 133.1 0.2 3 525 51 51 TYR CD2 C 133.1 0.2 3 526 51 51 TYR CE1 C 118.3 0.2 3 527 51 51 TYR CE2 C 118.3 0.2 3 528 51 51 TYR N N 122.0 0.2 1 529 52 52 LEU H H 7.75 0.02 1 530 52 52 LEU HA H 4.18 0.02 1 531 52 52 LEU HB2 H 1.78 0.02 2 532 52 52 LEU HB3 H 2.19 0.02 2 533 52 52 LEU HD1 H 0.97 0.02 1 534 52 52 LEU HD2 H 0.99 0.02 1 535 52 52 LEU HG H 1.94 0.02 1 536 52 52 LEU C C 178.6 0.2 1 537 52 52 LEU CA C 57.7 0.2 1 538 52 52 LEU CB C 42.5 0.2 1 539 52 52 LEU CD1 C 25.6 0.2 1 540 52 52 LEU CD2 C 24.7 0.2 1 541 52 52 LEU CG C 27.0 0.2 1 542 52 52 LEU N N 121.9 0.2 1 543 53 53 GLU H H 8.85 0.02 1 544 53 53 GLU HA H 3.72 0.02 1 545 53 53 GLU HB2 H 2.18 0.02 2 546 53 53 GLU HB3 H 2.54 0.02 2 547 53 53 GLU HG2 H 2.12 0.02 2 548 53 53 GLU HG3 H 2.36 0.02 2 549 53 53 GLU C C 178.6 0.2 1 550 53 53 GLU CA C 59.6 0.2 1 551 53 53 GLU CB C 29.5 0.2 1 552 53 53 GLU CG C 37.9 0.2 1 553 53 53 GLU N N 119.4 0.2 1 554 54 54 SER H H 8.09 0.02 1 555 54 54 SER HA H 4.14 0.02 1 556 54 54 SER HB2 H 3.97 0.02 2 557 54 54 SER HB3 H 3.97 0.02 2 558 54 54 SER C C 176.2 0.2 1 559 54 54 SER CA C 61.9 0.2 1 560 54 54 SER CB C 62.6 0.2 1 561 54 54 SER N N 114.7 0.2 1 562 55 55 GLN H H 7.60 0.02 1 563 55 55 GLN HA H 4.22 0.02 1 564 55 55 GLN HB2 H 1.79 0.02 2 565 55 55 GLN HB3 H 2.40 0.02 2 566 55 55 GLN HE21 H 7.00 0.02 2 567 55 55 GLN HE22 H 6.47 0.02 2 568 55 55 GLN HG2 H 2.03 0.02 2 569 55 55 GLN HG3 H 2.18 0.02 2 570 55 55 GLN C C 178.9 0.2 1 571 55 55 GLN CA C 59.2 0.2 1 572 55 55 GLN CB C 30.1 0.2 1 573 55 55 GLN CD C 179.0 0.2 1 574 55 55 GLN CG C 34.8 0.2 1 575 55 55 GLN N N 119.6 0.2 1 576 55 55 GLN NE2 N 109.6 0.2 1 577 56 56 VAL H H 7.94 0.02 1 578 56 56 VAL HA H 4.22 0.02 1 579 56 56 VAL HB H 1.24 0.02 1 580 56 56 VAL HG1 H -0.02 0.02 1 581 56 56 VAL HG2 H 0.58 0.02 1 582 56 56 VAL C C 178.3 0.2 1 583 56 56 VAL CA C 63.6 0.2 1 584 56 56 VAL CB C 31.8 0.2 1 585 56 56 VAL CG1 C 19.7 0.2 1 586 56 56 VAL CG2 C 22.5 0.2 1 587 56 56 VAL N N 120.4 0.2 1 588 57 57 ARG H H 8.16 0.02 1 589 57 57 ARG HA H 3.70 0.02 1 590 57 57 ARG HB2 H 1.80 0.02 2 591 57 57 ARG HB3 H 1.80 0.02 2 592 57 57 ARG HD2 H 3.14 0.02 2 593 57 57 ARG HD3 H 3.27 0.02 2 594 57 57 ARG HE H 7.93 0.02 1 595 57 57 ARG HG2 H 1.36 0.02 2 596 57 57 ARG HG3 H 1.55 0.02 2 597 57 57 ARG C C 177.4 0.2 1 598 57 57 ARG CA C 60.2 0.2 1 599 57 57 ARG CB C 30.6 0.2 1 600 57 57 ARG CD C 43.2 0.2 1 601 57 57 ARG CG C 29.7 0.2 1 602 57 57 ARG N N 123.8 0.2 1 603 57 57 ARG NE N 84.9 0.2 1 604 58 58 ASN H H 7.80 0.02 1 605 58 58 ASN HA H 4.67 0.02 1 606 58 58 ASN HB2 H 2.78 0.02 2 607 58 58 ASN HB3 H 2.87 0.02 2 608 58 58 ASN HD21 H 7.87 0.02 2 609 58 58 ASN HD22 H 6.79 0.02 2 610 58 58 ASN C C 175.9 0.2 1 611 58 58 ASN CA C 53.2 0.2 1 612 58 58 ASN CB C 38.9 0.2 1 613 58 58 ASN CG C 176.9 0.2 1 614 58 58 ASN N N 113.4 0.2 1 615 58 58 ASN ND2 N 113.2 0.2 1 616 59 59 GLY H H 7.42 0.02 1 617 59 59 GLY HA2 H 3.87 0.02 2 618 59 59 GLY HA3 H 4.15 0.02 2 619 59 59 GLY C C 174.3 0.2 1 620 59 59 GLY CA C 45.4 0.2 1 621 59 59 GLY N N 106.3 0.2 1 622 60 60 ASP H H 8.40 0.02 1 623 60 60 ASP HA H 4.36 0.02 1 624 60 60 ASP HB2 H 2.45 0.02 2 625 60 60 ASP HB3 H 2.71 0.02 2 626 60 60 ASP C C 176.8 0.2 1 627 60 60 ASP CA C 57.0 0.2 1 628 60 60 ASP CB C 41.9 0.2 1 629 60 60 ASP N N 121.1 0.2 1 630 61 61 ILE H H 7.02 0.02 1 631 61 61 ILE HA H 4.66 0.02 1 632 61 61 ILE HB H 1.88 0.02 1 633 61 61 ILE HD1 H 0.80 0.02 1 634 61 61 ILE HG2 H 0.79 0.02 1 635 61 61 ILE C C 174.0 0.2 1 636 61 61 ILE CA C 58.6 0.2 1 637 61 61 ILE CB C 41.5 0.2 1 638 61 61 ILE CD1 C 13.3 0.2 1 639 61 61 ILE CG2 C 16.8 0.2 1 640 61 61 ILE N N 107.6 0.2 1 641 62 62 SER H H 8.30 0.02 1 642 62 62 SER HA H 4.52 0.02 1 643 62 62 SER HB2 H 4.01 0.02 2 644 62 62 SER HB3 H 4.01 0.02 2 645 62 62 SER C C 174.5 0.2 1 646 62 62 SER CA C 56.5 0.2 1 647 62 62 SER CB C 65.9 0.2 1 648 62 62 SER N N 117.5 0.2 1 649 63 63 MET H H 8.63 0.02 1 650 63 63 MET HA H 4.60 0.02 1 651 63 63 MET HB2 H 1.61 0.02 2 652 63 63 MET HB3 H 1.61 0.02 2 653 63 63 MET HE H 1.60 0.02 1 654 63 63 MET HG2 H 1.88 0.02 2 655 63 63 MET HG3 H 2.37 0.02 2 656 63 63 MET C C 176.3 0.2 1 657 63 63 MET CA C 56.6 0.2 1 658 63 63 MET CB C 29.0 0.2 1 659 63 63 MET CE C 15.4 0.2 1 660 63 63 MET CG C 28.7 0.2 1 661 63 63 MET N N 120.9 0.2 1 662 64 64 LYS H H 8.12 0.02 1 663 64 64 LYS HA H 4.02 0.02 1 664 64 64 LYS HB2 H 2.37 0.02 2 665 64 64 LYS HB3 H 2.37 0.02 2 666 64 64 LYS HD2 H 1.52 0.02 2 667 64 64 LYS HD3 H 1.68 0.02 2 668 64 64 LYS HE2 H 2.65 0.02 2 669 64 64 LYS HE3 H 2.76 0.02 2 670 64 64 LYS HG2 H 0.84 0.02 2 671 64 64 LYS HG3 H 1.23 0.02 2 672 64 64 LYS C C 177.1 0.2 1 673 64 64 LYS CA C 59.8 0.2 1 674 64 64 LYS CB C 33.4 0.2 1 675 64 64 LYS CD C 29.7 0.2 1 676 64 64 LYS CE C 42.2 0.2 1 677 64 64 LYS CG C 24.4 0.2 1 678 64 64 LYS N N 121.8 0.2 1 679 65 65 GLU H H 7.58 0.02 1 680 65 65 GLU HA H 4.07 0.02 1 681 65 65 GLU HB2 H 2.07 0.02 2 682 65 65 GLU HB3 H 2.07 0.02 2 683 65 65 GLU HG2 H 2.40 0.02 2 684 65 65 GLU HG3 H 2.40 0.02 2 685 65 65 GLU C C 178.4 0.2 1 686 65 65 GLU CA C 57.6 0.2 1 687 65 65 GLU CB C 29.5 0.2 1 688 65 65 GLU CG C 35.3 0.2 1 689 65 65 GLU N N 117.1 0.2 1 690 66 66 PHE H H 8.64 0.02 1 691 66 66 PHE HA H 4.25 0.02 1 692 66 66 PHE HB2 H 2.91 0.02 2 693 66 66 PHE HB3 H 3.84 0.02 2 694 66 66 PHE HD1 H 7.26 0.02 3 695 66 66 PHE HD2 H 7.26 0.02 3 696 66 66 PHE HE1 H 6.93 0.02 3 697 66 66 PHE HE2 H 6.93 0.02 3 698 66 66 PHE HZ H 7.15 0.02 1 699 66 66 PHE C C 176.5 0.2 1 700 66 66 PHE CA C 61.0 0.2 1 701 66 66 PHE CB C 39.1 0.2 1 702 66 66 PHE CD1 C 131.9 0.2 3 703 66 66 PHE CD2 C 131.9 0.2 3 704 66 66 PHE CE1 C 131.1 0.2 3 705 66 66 PHE CE2 C 131.1 0.2 3 706 66 66 PHE CZ C 129.3 0.2 1 707 66 66 PHE N N 122.9 0.2 1 708 67 67 VAL H H 8.98 0.02 1 709 67 67 VAL HA H 3.00 0.02 1 710 67 67 VAL HB H 2.39 0.02 1 711 67 67 VAL HG1 H 0.73 0.02 1 712 67 67 VAL HG2 H 0.96 0.02 1 713 67 67 VAL CA C 67.6 0.2 1 714 67 67 VAL CB C 31.2 0.2 1 715 67 67 VAL CG1 C 20.4 0.2 1 716 67 67 VAL CG2 C 22.5 0.2 1 717 67 67 VAL N N 120.2 0.2 1 718 68 68 ARG H H 8.02 0.02 1 719 68 68 ARG HA H 3.29 0.02 1 720 68 68 ARG HB2 H 1.88 0.02 2 721 68 68 ARG HB3 H 1.88 0.02 2 722 68 68 ARG HD2 H 2.98 0.02 2 723 68 68 ARG HD3 H 3.40 0.02 2 724 68 68 ARG HE H 7.85 0.02 1 725 68 68 ARG HG2 H 1.50 0.02 2 726 68 68 ARG HG3 H 1.50 0.02 2 727 68 68 ARG C C 177.6 0.2 1 728 68 68 ARG CA C 59.2 0.2 1 729 68 68 ARG CB C 31.6 0.2 1 730 68 68 ARG CD C 43.9 0.2 1 731 68 68 ARG CG C 25.5 0.2 1 732 68 68 ARG N N 117.7 0.2 1 733 68 68 ARG NE N 78.7 0.2 1 734 69 69 ARG H H 8.02 0.02 1 735 69 69 ARG HA H 3.83 0.02 1 736 69 69 ARG HB2 H 1.75 0.02 2 737 69 69 ARG HB3 H 2.01 0.02 2 738 69 69 ARG HD2 H 2.89 0.02 2 739 69 69 ARG HD3 H 3.33 0.02 2 740 69 69 ARG HE H 8.29 0.02 1 741 69 69 ARG HG2 H 1.76 0.02 2 742 69 69 ARG HG3 H 2.02 0.02 2 743 69 69 ARG C C 180.8 0.2 1 744 69 69 ARG CA C 59.0 0.2 1 745 69 69 ARG CB C 30.8 0.2 1 746 69 69 ARG CD C 43.7 0.2 1 747 69 69 ARG CG C 28.7 0.2 1 748 69 69 ARG N N 113.8 0.2 1 749 69 69 ARG NE N 85.9 0.2 1 750 70 70 LEU H H 9.07 0.02 1 751 70 70 LEU HA H 3.87 0.02 1 752 70 70 LEU HB2 H 1.07 0.02 2 753 70 70 LEU HB3 H 1.68 0.02 2 754 70 70 LEU HD1 H 0.12 0.02 1 755 70 70 LEU HD2 H 0.78 0.02 1 756 70 70 LEU HG H 1.31 0.02 1 757 70 70 LEU C C 180.7 0.2 1 758 70 70 LEU CA C 58.0 0.2 1 759 70 70 LEU CB C 42.3 0.2 1 760 70 70 LEU CD1 C 24.8 0.2 1 761 70 70 LEU CD2 C 22.2 0.2 1 762 70 70 LEU CG C 25.9 0.2 1 763 70 70 LEU N N 121.5 0.2 1 764 71 71 ALA H H 8.12 0.02 1 765 71 71 ALA HA H 3.26 0.02 1 766 71 71 ALA HB H 0.71 0.02 1 767 71 71 ALA C C 174.0 0.2 1 768 71 71 ALA CA C 53.3 0.2 1 769 71 71 ALA CB C 17.5 0.2 1 770 71 71 ALA N N 121.3 0.2 1 771 72 72 LYS H H 6.62 0.02 1 772 72 72 LYS HA H 4.12 0.02 1 773 72 72 LYS HB2 H 1.51 0.02 2 774 72 72 LYS HB3 H 2.02 0.02 2 775 72 72 LYS HE2 H 2.46 0.02 2 776 72 72 LYS HE3 H 2.46 0.02 2 777 72 72 LYS HG2 H 0.84 0.02 2 778 72 72 LYS HG3 H 1.76 0.02 2 779 72 72 LYS C C 177.6 0.2 1 780 72 72 LYS CA C 56.1 0.2 1 781 72 72 LYS CB C 34.8 0.2 1 782 72 72 LYS CD C 30.2 0.2 1 783 72 72 LYS CE C 42.1 0.2 1 784 72 72 LYS CG C 27.3 0.2 1 785 72 72 LYS N N 109.5 0.2 1 786 73 73 SER H H 7.69 0.02 1 787 73 73 SER HA H 4.54 0.02 1 788 73 73 SER HB2 H 4.34 0.02 2 789 73 73 SER HB3 H 4.38 0.02 2 790 73 73 SER HG H 6.24 0.02 1 791 73 73 SER CA C 58.6 0.2 1 792 73 73 SER CB C 63.2 0.2 1 793 73 73 SER N N 117.8 0.2 1 794 74 74 PRO HA H 4.34 0.02 1 795 74 74 PRO HB2 H 2.07 0.02 2 796 74 74 PRO HB3 H 2.43 0.02 2 797 74 74 PRO HD2 H 4.02 0.02 2 798 74 74 PRO HD3 H 4.02 0.02 2 799 74 74 PRO HG2 H 2.10 0.02 2 800 74 74 PRO HG3 H 2.26 0.02 2 801 74 74 PRO C C 178.6 0.2 1 802 74 74 PRO CA C 65.7 0.2 1 803 74 74 PRO CB C 32.0 0.2 1 804 74 74 PRO CD C 50.7 0.2 1 805 74 74 PRO CG C 28.0 0.2 1 806 75 75 LEU H H 7.64 0.02 1 807 75 75 LEU HA H 4.03 0.02 1 808 75 75 LEU HB2 H 1.45 0.02 2 809 75 75 LEU HB3 H 1.45 0.02 2 810 75 75 LEU HD1 H 0.61 0.02 1 811 75 75 LEU HD2 H 0.08 0.02 1 812 75 75 LEU HG H 1.26 0.02 1 813 75 75 LEU C C 178.5 0.2 1 814 75 75 LEU CA C 58.1 0.2 1 815 75 75 LEU CB C 41.8 0.2 1 816 75 75 LEU CD1 C 23.4 0.2 1 817 75 75 LEU CD2 C 24.9 0.2 1 818 75 75 LEU CG C 27.0 0.2 1 819 75 75 LEU N N 116.8 0.2 1 820 76 76 TYR H H 7.90 0.02 1 821 76 76 TYR HA H 3.95 0.02 1 822 76 76 TYR HB2 H 3.14 0.02 2 823 76 76 TYR HB3 H 3.14 0.02 2 824 76 76 TYR C C 178.1 0.2 1 825 76 76 TYR CA C 63.4 0.2 1 826 76 76 TYR CB C 38.9 0.2 1 827 76 76 TYR HD1 H 7.16 0.2 3 828 76 76 TYR HD2 H 7.16 0.2 3 829 76 76 TYR N N 119.5 0.2 1 830 77 77 ARG H H 8.70 0.02 1 831 77 77 ARG HA H 3.97 0.02 1 832 77 77 ARG HB2 H 1.90 0.02 2 833 77 77 ARG HB3 H 2.02 0.02 2 834 77 77 ARG HD2 H 3.29 0.02 2 835 77 77 ARG HD3 H 3.38 0.02 2 836 77 77 ARG HE H 7.89 0.02 1 837 77 77 ARG HG2 H 1.72 0.02 2 838 77 77 ARG HG3 H 1.72 0.02 2 839 77 77 ARG C C 179.5 0.2 1 840 77 77 ARG CA C 59.7 0.2 1 841 77 77 ARG CB C 30.9 0.2 1 842 77 77 ARG CD C 43.5 0.2 1 843 77 77 ARG CG C 28.5 0.2 1 844 77 77 ARG N N 119.0 0.2 1 845 77 77 ARG NE N 84.4 0.2 1 846 78 78 LYS H H 8.67 0.02 1 847 78 78 LYS HA H 4.04 0.02 1 848 78 78 LYS HB2 H 1.83 0.02 2 849 78 78 LYS HB3 H 1.92 0.02 2 850 78 78 LYS HD2 H 1.62 0.02 2 851 78 78 LYS HD3 H 1.62 0.02 2 852 78 78 LYS HE2 H 2.93 0.02 2 853 78 78 LYS HE3 H 2.93 0.02 2 854 78 78 LYS HG2 H 1.48 0.02 2 855 78 78 LYS HG3 H 1.48 0.02 2 856 78 78 LYS CA C 59.0 0.2 1 857 78 78 LYS CB C 32.6 0.2 1 858 78 78 LYS CD C 29.0 0.2 1 859 78 78 LYS CE C 42.1 0.2 1 860 78 78 LYS CG C 25.0 0.2 1 861 78 78 LYS N N 118.7 0.2 1 862 79 79 GLN H H 7.41 0.02 1 863 79 79 GLN HA H 3.97 0.02 1 864 79 79 GLN HB2 H 1.07 0.02 2 865 79 79 GLN HB3 H 1.57 0.02 2 866 79 79 GLN HE21 H 6.84 0.02 1 867 79 79 GLN HE22 H 6.56 0.02 1 868 79 79 GLN HG2 H 1.63 0.02 2 869 79 79 GLN HG3 H 2.05 0.02 2 870 79 79 GLN C C 177.4 0.2 1 871 79 79 GLN CA C 57.6 0.2 1 872 79 79 GLN CB C 30.5 0.2 1 873 79 79 GLN CD C 179.2 0.2 1 874 79 79 GLN CG C 34.0 0.2 1 875 79 79 GLN N N 113.9 0.2 1 876 79 79 GLN NE2 N 109.7 0.2 1 877 80 80 PHE H H 8.48 0.02 1 878 80 80 PHE HA H 5.14 0.02 1 879 80 80 PHE HB2 H 1.45 0.02 2 880 80 80 PHE HB3 H 3.25 0.02 2 881 80 80 PHE HD1 H 6.96 0.02 3 882 80 80 PHE HD2 H 6.96 0.02 3 883 80 80 PHE HE1 H 7.44 0.02 3 884 80 80 PHE HE2 H 7.44 0.02 3 885 80 80 PHE HZ H 6.21 0.02 1 886 80 80 PHE C C 175.0 0.2 1 887 80 80 PHE CA C 57.8 0.2 1 888 80 80 PHE CB C 39.8 0.2 1 889 80 80 PHE CD1 C 131.6 0.2 3 890 80 80 PHE CD2 C 131.6 0.2 3 891 80 80 PHE CE1 C 131.3 0.2 3 892 80 80 PHE CE2 C 131.3 0.2 3 893 80 80 PHE CZ C 132.4 0.2 1 894 80 80 PHE N N 110.8 0.2 1 895 81 81 PHE H H 7.69 0.02 1 896 81 81 PHE HA H 5.11 0.02 1 897 81 81 PHE HB2 H 2.97 0.02 2 898 81 81 PHE HB3 H 3.61 0.02 2 899 81 81 PHE HD1 H 7.30 0.02 3 900 81 81 PHE HD2 H 7.30 0.02 3 901 81 81 PHE HE1 H 6.99 0.02 3 902 81 81 PHE HE2 H 6.99 0.02 3 903 81 81 PHE C C 174.0 0.2 1 904 81 81 PHE CA C 60.9 0.2 1 905 81 81 PHE CB C 44.7 0.2 1 906 81 81 PHE CD1 C 132.2 0.2 3 907 81 81 PHE CD2 C 132.2 0.2 3 908 81 81 PHE CE1 C 131.0 0.2 3 909 81 81 PHE CE2 C 131.0 0.2 3 910 81 81 PHE N N 120.5 0.2 1 911 82 82 GLU H H 9.05 0.02 1 912 82 82 GLU HA H 4.07 0.02 1 913 82 82 GLU HB2 H 2.13 0.02 2 914 82 82 GLU HB3 H 2.13 0.02 2 915 82 82 GLU HG2 H 2.42 0.02 2 916 82 82 GLU HG3 H 2.42 0.02 2 917 82 82 GLU CA C 60.4 0.2 1 918 82 82 GLU CB C 28.5 0.2 1 919 82 82 GLU CG C 37.1 0.2 1 920 82 82 GLU N N 120.8 0.2 1 921 83 83 PRO HA H 4.26 0.02 1 922 83 83 PRO HB2 H 0.33 0.02 2 923 83 83 PRO HB3 H 1.83 0.02 2 924 83 83 PRO HD2 H 2.80 0.02 2 925 83 83 PRO HD3 H 3.69 0.02 2 926 83 83 PRO HG2 H 1.30 0.02 2 927 83 83 PRO HG3 H 1.61 0.02 2 928 83 83 PRO C C 175.9 0.2 1 929 83 83 PRO CA C 64.5 0.2 1 930 83 83 PRO CB C 30.8 0.2 1 931 83 83 PRO CD C 50.9 0.2 1 932 83 83 PRO CG C 27.8 0.2 1 933 84 84 PHE H H 7.04 0.02 1 934 84 84 PHE HA H 4.99 0.02 1 935 84 84 PHE HB2 H 2.31 0.02 2 936 84 84 PHE HB3 H 3.30 0.02 2 937 84 84 PHE HD1 H 6.98 0.02 3 938 84 84 PHE HD2 H 6.98 0.02 3 939 84 84 PHE C C 176.1 0.2 1 940 84 84 PHE CA C 56.1 0.2 1 941 84 84 PHE CB C 43.0 0.2 1 942 84 84 PHE CD1 C 131.4 0.2 3 943 84 84 PHE CD2 C 131.4 0.2 3 944 84 84 PHE N N 113.9 0.2 1 945 85 85 ILE H H 8.29 0.02 1 946 85 85 ILE HA H 4.16 0.02 1 947 85 85 ILE HB H 2.10 0.02 1 948 85 85 ILE HD1 H 0.92 0.02 1 949 85 85 ILE HG12 H 1.36 0.02 2 950 85 85 ILE HG13 H 1.36 0.02 2 951 85 85 ILE HG2 H 1.03 0.02 1 952 85 85 ILE C C 177.3 0.2 1 953 85 85 ILE CA C 62.3 0.2 1 954 85 85 ILE CB C 38.4 0.2 1 955 85 85 ILE CD1 C 14.0 0.2 1 956 85 85 ILE CG1 C 26.9 0.2 1 957 85 85 ILE CG2 C 17.6 0.2 1 958 85 85 ILE N N 118.2 0.2 1 959 86 86 ASN H H 8.96 0.02 1 960 86 86 ASN HA H 4.38 0.02 1 961 86 86 ASN HB2 H 2.65 0.02 2 962 86 86 ASN HB3 H 2.80 0.02 2 963 86 86 ASN HD21 H 7.44 0.02 1 964 86 86 ASN HD22 H 6.89 0.02 1 965 86 86 ASN C C 177.4 0.2 1 966 86 86 ASN CA C 56.4 0.2 1 967 86 86 ASN CB C 38.1 0.2 1 968 86 86 ASN CG C 175.3 0.2 1 969 86 86 ASN N N 121.4 0.2 1 970 86 86 ASN ND2 N 110.7 0.2 1 971 87 87 SER H H 8.85 0.02 1 972 87 87 SER HA H 4.19 0.02 1 973 87 87 SER HB2 H 3.91 0.02 2 974 87 87 SER HB3 H 3.91 0.02 2 975 87 87 SER C C 176.1 0.2 1 976 87 87 SER CA C 61.2 0.2 1 977 87 87 SER CB C 62.0 0.2 1 978 87 87 SER N N 114.1 0.2 1 979 88 88 ARG H H 7.35 0.02 1 980 88 88 ARG HA H 4.38 0.02 1 981 88 88 ARG HB2 H 1.85 0.02 2 982 88 88 ARG HB3 H 1.96 0.02 2 983 88 88 ARG HD2 H 3.00 0.02 2 984 88 88 ARG HD3 H 3.23 0.02 2 985 88 88 ARG HE H 6.93 0.02 1 986 88 88 ARG HG2 H 1.37 0.02 2 987 88 88 ARG HG3 H 1.57 0.02 2 988 88 88 ARG C C 177.3 0.2 1 989 88 88 ARG CA C 57.2 0.2 1 990 88 88 ARG CB C 30.5 0.2 1 991 88 88 ARG CD C 42.8 0.2 1 992 88 88 ARG CG C 26.9 0.2 1 993 88 88 ARG N N 123.4 0.2 1 994 88 88 ARG NE N 84.2 0.2 1 995 89 89 ALA H H 8.50 0.02 1 996 89 89 ALA HA H 4.11 0.02 1 997 89 89 ALA HB H 1.53 0.02 1 998 89 89 ALA C C 181.1 0.2 1 999 89 89 ALA CA C 55.7 0.2 1 1000 89 89 ALA CB C 19.1 0.2 1 1001 89 89 ALA N N 122.3 0.2 1 1002 90 90 LEU H H 8.62 0.02 1 1003 90 90 LEU HA H 4.19 0.02 1 1004 90 90 LEU HB2 H 1.87 0.02 2 1005 90 90 LEU HB3 H 2.00 0.02 2 1006 90 90 LEU HD1 H 1.11 0.02 1 1007 90 90 LEU HD2 H 0.98 0.02 1 1008 90 90 LEU HG H 1.85 0.02 1 1009 90 90 LEU CA C 59.2 0.2 1 1010 90 90 LEU CB C 42.1 0.2 1 1011 90 90 LEU CD1 C 27.1 0.2 1 1012 90 90 LEU CD2 C 26.5 0.2 1 1013 90 90 LEU CG C 27.5 0.2 1 1014 90 90 LEU N N 119.2 0.2 1 1015 91 91 GLU H H 7.73 0.02 1 1016 91 91 GLU HA H 3.61 0.02 1 1017 91 91 GLU HB2 H 2.12 0.02 2 1018 91 91 GLU HB3 H 2.22 0.02 2 1019 91 91 GLU HG2 H 2.05 0.02 2 1020 91 91 GLU HG3 H 2.36 0.02 2 1021 91 91 GLU C C 178.5 0.2 1 1022 91 91 GLU CA C 60.5 0.2 1 1023 91 91 GLU CB C 29.0 0.2 1 1024 91 91 GLU CG C 36.0 0.2 1 1025 91 91 GLU N N 120.7 0.2 1 1026 92 92 LEU H H 8.18 0.02 1 1027 92 92 LEU HA H 3.60 0.02 1 1028 92 92 LEU HB2 H 0.85 0.02 2 1029 92 92 LEU HB3 H 2.01 0.02 2 1030 92 92 LEU HD1 H 0.45 0.02 1 1031 92 92 LEU HD2 H 0.64 0.02 1 1032 92 92 LEU HG H 1.48 0.02 1 1033 92 92 LEU C C 177.9 0.2 1 1034 92 92 LEU CA C 57.7 0.2 1 1035 92 92 LEU CB C 42.7 0.2 1 1036 92 92 LEU CD1 C 26.3 0.2 1 1037 92 92 LEU CD2 C 23.0 0.2 1 1038 92 92 LEU CG C 27.4 0.2 1 1039 92 92 LEU N N 117.9 0.2 1 1040 93 93 ALA H H 8.03 0.02 1 1041 93 93 ALA HA H 4.11 0.02 1 1042 93 93 ALA HB H 1.48 0.02 1 1043 93 93 ALA C C 179.0 0.2 1 1044 93 93 ALA CA C 55.7 0.2 1 1045 93 93 ALA CB C 17.7 0.2 1 1046 93 93 ALA N N 122.4 0.2 1 1047 94 94 PHE H H 8.30 0.02 1 1048 94 94 PHE HA H 3.58 0.02 1 1049 94 94 PHE HB2 H 3.16 0.02 2 1050 94 94 PHE HB3 H 3.96 0.02 2 1051 94 94 PHE HD1 H 6.97 0.02 3 1052 94 94 PHE HD2 H 6.97 0.02 3 1053 94 94 PHE HE1 H 6.70 0.02 3 1054 94 94 PHE HE2 H 6.70 0.02 3 1055 94 94 PHE HZ H 6.36 0.02 1 1056 94 94 PHE C C 178.2 0.2 1 1057 94 94 PHE CA C 63.4 0.2 1 1058 94 94 PHE CB C 37.6 0.2 1 1059 94 94 PHE CD1 C 130.6 0.2 3 1060 94 94 PHE CD2 C 130.3 0.2 3 1061 94 94 PHE CE1 C 130.8 0.2 3 1062 94 94 PHE CE2 C 130.8 0.2 3 1063 94 94 PHE CZ C 129.7 0.2 1 1064 94 94 PHE N N 118.9 0.2 1 1065 95 95 ARG H H 7.85 0.02 1 1066 95 95 ARG HA H 3.42 0.02 1 1067 95 95 ARG HB2 H 1.46 0.02 2 1068 95 95 ARG HB3 H 1.46 0.02 2 1069 95 95 ARG HD2 H 2.89 0.02 2 1070 95 95 ARG HD3 H 2.89 0.02 2 1071 95 95 ARG HE H 7.61 0.02 1 1072 95 95 ARG HG2 H 1.21 0.02 2 1073 95 95 ARG HG3 H 1.53 0.02 2 1074 95 95 ARG C C 178.8 0.2 1 1075 95 95 ARG CA C 60.3 0.2 1 1076 95 95 ARG CB C 29.8 0.2 1 1077 95 95 ARG CD C 43.4 0.2 1 1078 95 95 ARG CG C 28.2 0.2 1 1079 95 95 ARG N N 116.9 0.2 1 1080 95 95 ARG NE N 84.3 0.2 1 1081 96 96 HIS H H 8.07 0.02 1 1082 96 96 HIS HA H 4.34 0.02 1 1083 96 96 HIS HB2 H 3.04 0.02 2 1084 96 96 HIS HB3 H 3.04 0.02 2 1085 96 96 HIS HD2 H 7.31 0.02 1 1086 96 96 HIS C C 174.7 0.2 1 1087 96 96 HIS CA C 57.8 0.2 1 1088 96 96 HIS CB C 29.6 0.2 1 1089 96 96 HIS CD2 C 119.9 0.2 1 1090 96 96 HIS N N 113.8 0.2 1 1091 97 97 ILE H H 8.18 0.02 1 1092 97 97 ILE HA H 3.75 0.02 1 1093 97 97 ILE HB H 1.62 0.02 1 1094 97 97 ILE HD1 H 0.55 0.02 1 1095 97 97 ILE HG12 H 0.55 0.02 2 1096 97 97 ILE HG13 H 1.43 0.02 2 1097 97 97 ILE HG2 H 0.74 0.02 1 1098 97 97 ILE C C 172.8 0.2 1 1099 97 97 ILE CA C 64.0 0.2 1 1100 97 97 ILE CB C 38.0 0.2 1 1101 97 97 ILE CD1 C 13.7 0.2 1 1102 97 97 ILE CG1 C 29.1 0.2 1 1103 97 97 ILE CG2 C 19.1 0.2 1 1104 97 97 ILE N N 115.1 0.2 1 1105 98 98 LEU H H 7.81 0.02 1 1106 98 98 LEU HA H 4.83 0.02 1 1107 98 98 LEU HB2 H 1.35 0.02 2 1108 98 98 LEU HB3 H 1.68 0.02 2 1109 98 98 LEU HD1 H 0.55 0.02 1 1110 98 98 LEU HD2 H 0.80 0.02 1 1111 98 98 LEU HG H 1.38 0.02 1 1112 98 98 LEU C C 178.1 0.2 1 1113 98 98 LEU CA C 53.7 0.2 1 1114 98 98 LEU CB C 44.8 0.2 1 1115 98 98 LEU CD1 C 25.4 0.2 1 1116 98 98 LEU CD2 C 23.5 0.2 1 1117 98 98 LEU CG C 27.3 0.2 1 1118 98 98 LEU N N 110.6 0.2 1 1119 99 99 GLY H H 7.27 0.02 1 1120 99 99 GLY HA2 H 3.75 0.02 2 1121 99 99 GLY HA3 H 4.53 0.02 2 1122 99 99 GLY C C 173.7 0.2 1 1123 99 99 GLY CA C 46.1 0.2 1 1124 99 99 GLY N N 105.2 0.2 1 1125 100 100 ARG H H 7.40 0.02 1 1126 100 100 ARG HA H 4.72 0.02 1 1127 100 100 ARG HB2 H 1.64 0.02 2 1128 100 100 ARG HB3 H 1.64 0.02 2 1129 100 100 ARG HD2 H 2.72 0.02 2 1130 100 100 ARG HD3 H 2.94 0.02 2 1131 100 100 ARG HE H 9.56 0.02 1 1132 100 100 ARG HG2 H 1.06 0.02 2 1133 100 100 ARG HG3 H 1.20 0.02 2 1134 100 100 ARG C C 173.4 0.2 1 1135 100 100 ARG CA C 53.9 0.2 1 1136 100 100 ARG CB C 32.2 0.2 1 1137 100 100 ARG CD C 43.3 0.2 1 1138 100 100 ARG CG C 26.1 0.2 1 1139 100 100 ARG N N 114.0 0.2 1 1140 100 100 ARG NE N 86.1 0.2 1 1141 101 101 GLY H H 8.32 0.02 1 1142 101 101 GLY HA2 H 3.62 0.02 2 1143 101 101 GLY HA3 H 4.37 0.02 2 1144 101 101 GLY CA C 43.6 0.2 1 1145 101 101 GLY N N 103.8 0.2 1 1146 102 102 PRO HA H 3.76 0.02 1 1147 102 102 PRO HB2 H 1.16 0.02 2 1148 102 102 PRO HB3 H 1.44 0.02 2 1149 102 102 PRO HD2 H 3.12 0.02 2 1150 102 102 PRO HD3 H 3.44 0.02 2 1151 102 102 PRO HG2 H 0.70 0.02 2 1152 102 102 PRO HG3 H 1.65 0.02 2 1153 102 102 PRO C C 177.4 0.2 1 1154 102 102 PRO CA C 62.6 0.2 1 1155 102 102 PRO CB C 31.8 0.2 1 1156 102 102 PRO CD C 49.2 0.2 1 1157 102 102 PRO CG C 26.7 0.2 1 1158 103 103 SER H H 9.66 0.02 1 1159 103 103 SER HA H 4.40 0.02 1 1160 103 103 SER HB2 H 3.78 0.02 2 1161 103 103 SER HB3 H 3.96 0.02 2 1162 103 103 SER C C 174.0 0.2 1 1163 103 103 SER CA C 59.2 0.2 1 1164 103 103 SER CB C 65.4 0.2 1 1165 103 103 SER N N 117.2 0.2 1 1166 104 104 SER H H 7.37 0.02 1 1167 104 104 SER HA H 4.64 0.02 1 1168 104 104 SER HB2 H 4.08 0.02 2 1169 104 104 SER HB3 H 4.24 0.02 2 1170 104 104 SER C C 174.2 0.2 1 1171 104 104 SER CA C 57.1 0.2 1 1172 104 104 SER CB C 66.0 0.2 1 1173 104 104 SER N N 113.1 0.2 1 1174 105 105 ARG H H 9.09 0.02 1 1175 105 105 ARG HA H 4.00 0.02 1 1176 105 105 ARG HB2 H 1.79 0.02 2 1177 105 105 ARG HB3 H 1.86 0.02 2 1178 105 105 ARG HD2 H 3.18 0.02 2 1179 105 105 ARG HD3 H 3.18 0.02 2 1180 105 105 ARG HE H 7.21 0.02 1 1181 105 105 ARG HG2 H 1.61 0.02 2 1182 105 105 ARG HG3 H 1.69 0.02 2 1183 105 105 ARG C C 178.5 0.2 1 1184 105 105 ARG CA C 58.9 0.2 1 1185 105 105 ARG CB C 29.6 0.2 1 1186 105 105 ARG CD C 43.2 0.2 1 1187 105 105 ARG CG C 27.1 0.2 1 1188 105 105 ARG N N 121.8 0.2 1 1189 105 105 ARG NE N 84.3 0.2 1 1190 106 106 GLU H H 8.78 0.02 1 1191 106 106 GLU HA H 4.00 0.02 1 1192 106 106 GLU HB2 H 1.92 0.02 2 1193 106 106 GLU HB3 H 2.10 0.02 2 1194 106 106 GLU HG2 H 2.25 0.02 2 1195 106 106 GLU HG3 H 2.42 0.02 2 1196 106 106 GLU C C 179.1 0.2 1 1197 106 106 GLU CA C 60.4 0.2 1 1198 106 106 GLU CB C 28.8 0.2 1 1199 106 106 GLU CG C 37.2 0.2 1 1200 106 106 GLU N N 119.8 0.2 1 1201 107 107 GLU H H 8.15 0.02 1 1202 107 107 GLU HA H 4.24 0.02 1 1203 107 107 GLU HB2 H 2.15 0.02 2 1204 107 107 GLU HB3 H 2.15 0.02 2 1205 107 107 GLU HG2 H 2.42 0.02 2 1206 107 107 GLU HG3 H 2.55 0.02 2 1207 107 107 GLU C C 178.5 0.2 1 1208 107 107 GLU CA C 60.1 0.2 1 1209 107 107 GLU CB C 30.4 0.2 1 1210 107 107 GLU CG C 39.0 0.2 1 1211 107 107 GLU N N 122.9 0.2 1 1212 108 108 VAL H H 7.84 0.02 1 1213 108 108 VAL HA H 3.42 0.02 1 1214 108 108 VAL HB H 2.14 0.02 1 1215 108 108 VAL HG1 H 0.79 0.02 1 1216 108 108 VAL HG2 H 0.89 0.02 1 1217 108 108 VAL CA C 67.8 0.2 1 1218 108 108 VAL CB C 31.6 0.2 1 1219 108 108 VAL CG1 C 21.3 0.2 1 1220 108 108 VAL CG2 C 23.6 0.2 1 1221 108 108 VAL N N 118.4 0.2 1 1222 109 109 GLN H H 8.33 0.02 1 1223 109 109 GLN HA H 4.00 0.02 1 1224 109 109 GLN HB2 H 2.14 0.02 2 1225 109 109 GLN HB3 H 2.14 0.02 2 1226 109 109 GLN HE21 H 7.44 0.02 2 1227 109 109 GLN HE22 H 6.86 0.02 2 1228 109 109 GLN HG2 H 2.42 0.02 2 1229 109 109 GLN HG3 H 2.50 0.02 2 1230 109 109 GLN C C 179.0 0.2 1 1231 109 109 GLN CA C 59.2 0.2 1 1232 109 109 GLN CB C 28.2 0.2 1 1233 109 109 GLN CD C 180.2 0.2 1 1234 109 109 GLN CG C 34.1 0.2 1 1235 109 109 GLN N N 117.2 0.2 1 1236 109 109 GLN NE2 N 111.9 0.2 1 1237 110 110 LYS H H 7.99 0.02 1 1238 110 110 LYS HA H 4.05 0.02 1 1239 110 110 LYS HB2 H 2.00 0.02 2 1240 110 110 LYS HB3 H 2.00 0.02 2 1241 110 110 LYS HD2 H 1.54 0.02 2 1242 110 110 LYS HD3 H 1.62 0.02 2 1243 110 110 LYS HE2 H 2.69 0.02 2 1244 110 110 LYS HE3 H 2.69 0.02 2 1245 110 110 LYS HG2 H 0.64 0.02 2 1246 110 110 LYS HG3 H 1.29 0.02 2 1247 110 110 LYS C C 179.4 0.2 1 1248 110 110 LYS CA C 59.4 0.2 1 1249 110 110 LYS CB C 32.4 0.2 1 1250 110 110 LYS CD C 29.7 0.2 1 1251 110 110 LYS CE C 42.1 0.2 1 1252 110 110 LYS CG C 24.6 0.2 1 1253 110 110 LYS N N 120.4 0.2 1 1254 111 111 TYR H H 8.16 0.02 1 1255 111 111 TYR HA H 4.28 0.02 1 1256 111 111 TYR HB2 H 3.08 0.02 2 1257 111 111 TYR HB3 H 3.08 0.02 2 1258 111 111 TYR HD1 H 7.47 0.02 3 1259 111 111 TYR HD2 H 7.47 0.02 3 1260 111 111 TYR HE1 H 6.78 0.02 3 1261 111 111 TYR HE2 H 6.78 0.02 3 1262 111 111 TYR C C 177.9 0.2 1 1263 111 111 TYR CA C 62.3 0.2 1 1264 111 111 TYR CB C 38.8 0.2 1 1265 111 111 TYR CD1 C 133.1 0.2 3 1266 111 111 TYR CD2 C 133.1 0.2 3 1267 111 111 TYR CE1 C 118.6 0.2 3 1268 111 111 TYR CE2 C 118.6 0.2 3 1269 111 111 TYR N N 116.7 0.2 1 1270 112 112 PHE H H 9.71 0.02 1 1271 112 112 PHE HA H 4.36 0.02 1 1272 112 112 PHE HB2 H 3.23 0.02 2 1273 112 112 PHE HB3 H 3.30 0.02 2 1274 112 112 PHE HD1 H 7.14 0.02 3 1275 112 112 PHE HD2 H 7.14 0.02 3 1276 112 112 PHE HE1 H 7.32 0.02 3 1277 112 112 PHE HE2 H 7.32 0.02 3 1278 112 112 PHE C C 179.2 0.2 1 1279 112 112 PHE CA C 61.0 0.2 1 1280 112 112 PHE CB C 38.6 0.2 1 1281 112 112 PHE CD1 C 131.0 0.2 3 1282 112 112 PHE CD2 C 131.0 0.2 3 1283 112 112 PHE CE1 C 131.4 0.2 3 1284 112 112 PHE CE2 C 131.4 0.2 3 1285 112 112 PHE N N 125.0 0.2 1 1286 113 113 SER H H 8.10 0.02 1 1287 113 113 SER HA H 4.21 0.02 1 1288 113 113 SER HB2 H 4.05 0.02 2 1289 113 113 SER HB3 H 4.05 0.02 2 1290 113 113 SER C C 176.7 0.2 1 1291 113 113 SER CA C 62.0 0.2 1 1292 113 113 SER CB C 62.6 0.2 1 1293 113 113 SER N N 116.2 0.2 1 1294 114 114 ILE H H 7.12 0.02 1 1295 114 114 ILE HA H 3.75 0.02 1 1296 114 114 ILE HB H 1.98 0.02 1 1297 114 114 ILE HD1 H 0.51 0.02 1 1298 114 114 ILE HG12 H 0.97 0.02 2 1299 114 114 ILE HG13 H 1.70 0.02 2 1300 114 114 ILE HG2 H 0.76 0.02 1 1301 114 114 ILE C C 178.2 0.2 1 1302 114 114 ILE CA C 65.3 0.2 1 1303 114 114 ILE CB C 38.7 0.2 1 1304 114 114 ILE CD1 C 13.5 0.2 1 1305 114 114 ILE CG1 C 28.7 0.2 1 1306 114 114 ILE CG2 C 16.8 0.2 1 1307 114 114 ILE N N 122.2 0.2 1 1308 115 115 VAL H H 8.37 0.02 1 1309 115 115 VAL HA H 3.92 0.02 1 1310 115 115 VAL HB H 2.19 0.02 1 1311 115 115 VAL HG1 H 1.11 0.02 1 1312 115 115 VAL HG2 H 1.23 0.02 1 1313 115 115 VAL C C 178.4 0.2 1 1314 115 115 VAL CA C 64.8 0.2 1 1315 115 115 VAL CB C 31.8 0.2 1 1316 115 115 VAL CG1 C 21.2 0.2 1 1317 115 115 VAL CG2 C 24.4 0.2 1 1318 115 115 VAL N N 120.3 0.2 1 1319 116 116 SER H H 8.34 0.02 1 1320 116 116 SER HA H 4.13 0.02 1 1321 116 116 SER HB2 H 3.74 0.02 2 1322 116 116 SER HB3 H 3.85 0.02 2 1323 116 116 SER C C 175.0 0.2 1 1324 116 116 SER CA C 61.8 0.2 1 1325 116 116 SER CB C 62.9 0.2 1 1326 116 116 SER N N 117.7 0.2 1 1327 117 117 SER H H 7.57 0.02 1 1328 117 117 SER HA H 4.50 0.02 1 1329 117 117 SER HB2 H 3.89 0.02 2 1330 117 117 SER HB3 H 3.89 0.02 2 1331 117 117 SER C C 176.0 0.2 1 1332 117 117 SER CA C 59.9 0.2 1 1333 117 117 SER CB C 63.9 0.2 1 1334 117 117 SER N N 113.2 0.2 1 1335 118 118 GLY H H 8.36 0.02 1 1336 118 118 GLY HA2 H 3.56 0.02 2 1337 118 118 GLY HA3 H 4.56 0.02 2 1338 118 118 GLY C C 175.0 0.2 1 1339 118 118 GLY CA C 45.5 0.2 1 1340 118 118 GLY N N 107.8 0.2 1 1341 119 119 GLY H H 8.23 0.02 1 1342 119 119 GLY HA2 H 4.10 0.02 2 1343 119 119 GLY HA3 H 4.29 0.02 2 1344 119 119 GLY CA C 45.0 0.2 1 1345 119 119 GLY N N 110.5 0.2 1 1346 120 120 LEU H H 8.31 0.02 1 1347 120 120 LEU HA H 3.80 0.02 1 1348 120 120 LEU HB2 H 1.42 0.02 2 1349 120 120 LEU HB3 H -0.18 0.02 2 1350 120 120 LEU HD1 H 0.77 0.02 1 1351 120 120 LEU HD2 H 0.86 0.02 1 1352 120 120 LEU HG H 1.18 0.02 1 1353 120 120 LEU CA C 58.8 0.2 1 1354 120 120 LEU CB C 37.6 0.2 1 1355 120 120 LEU CD1 C 22.0 0.2 1 1356 120 120 LEU CD2 C 25.4 0.2 1 1357 120 120 LEU CG C 27.3 0.2 1 1358 120 120 LEU N N 120.0 0.2 1 1359 121 121 PRO HA H 3.87 0.02 1 1360 121 121 PRO HB2 H 1.92 0.02 2 1361 121 121 PRO HB3 H 2.19 0.02 2 1362 121 121 PRO HD2 H 3.63 0.02 2 1363 121 121 PRO HD3 H 3.91 0.02 2 1364 121 121 PRO HG2 H 2.16 0.02 2 1365 121 121 PRO HG3 H 2.16 0.02 2 1366 121 121 PRO C C 177.1 0.2 1 1367 121 121 PRO CA C 66.8 0.2 1 1368 121 121 PRO CB C 30.7 0.2 1 1369 121 121 PRO CD C 49.9 0.2 1 1370 121 121 PRO CG C 28.7 0.2 1 1371 122 122 ALA H H 6.34 0.02 1 1372 122 122 ALA HA H 4.11 0.02 1 1373 122 122 ALA HB H 1.28 0.02 1 1374 122 122 ALA CA C 54.2 0.2 1 1375 122 122 ALA CB C 19.4 0.2 1 1376 122 122 ALA N N 115.6 0.2 1 1377 123 123 LEU H H 7.73 0.02 1 1378 123 123 LEU HA H 4.00 0.02 1 1379 123 123 LEU HB2 H 1.39 0.02 2 1380 123 123 LEU HB3 H 1.39 0.02 2 1381 123 123 LEU HD1 H 1.13 0.02 1 1382 123 123 LEU HD2 H 1.02 0.02 1 1383 123 123 LEU HG H 1.47 0.02 1 1384 123 123 LEU CA C 58.2 0.2 1 1385 123 123 LEU CB C 41.9 0.2 1 1386 123 123 LEU CD1 C 23.8 0.2 1 1387 123 123 LEU CD2 C 25.8 0.2 1 1388 123 123 LEU CG C 27.4 0.2 1 1389 123 123 LEU N N 120.6 0.2 1 1390 124 124 VAL H H 8.32 0.02 1 1391 124 124 VAL HA H 3.08 0.02 1 1392 124 124 VAL HB H 1.73 0.02 1 1393 124 124 VAL HG1 H 0.85 0.02 1 1394 124 124 VAL HG2 H 0.59 0.02 1 1395 124 124 VAL C C 177.6 0.2 1 1396 124 124 VAL CA C 67.5 0.2 1 1397 124 124 VAL CB C 31.7 0.2 1 1398 124 124 VAL CG1 C 22.5 0.2 1 1399 124 124 VAL CG2 C 23.0 0.2 1 1400 124 124 VAL N N 117.1 0.2 1 1401 125 125 ASP H H 7.91 0.02 1 1402 125 125 ASP HA H 4.03 0.02 1 1403 125 125 ASP HB2 H 2.49 0.02 2 1404 125 125 ASP HB3 H 2.58 0.02 2 1405 125 125 ASP C C 176.5 0.2 1 1406 125 125 ASP CA C 57.9 0.2 1 1407 125 125 ASP CB C 39.4 0.2 1 1408 125 125 ASP N N 117.4 0.2 1 1409 126 126 ALA H H 7.75 0.02 1 1410 126 126 ALA HA H 4.06 0.02 1 1411 126 126 ALA HB H 1.59 0.02 1 1412 126 126 ALA C C 180.2 0.2 1 1413 126 126 ALA CA C 54.6 0.2 1 1414 126 126 ALA CB C 18.9 0.2 1 1415 126 126 ALA N N 118.5 0.2 1 1416 127 127 LEU H H 7.70 0.02 1 1417 127 127 LEU HA H 4.05 0.02 1 1418 127 127 LEU HB2 H 0.87 0.02 2 1419 127 127 LEU HB3 H 1.78 0.02 2 1420 127 127 LEU HD1 H 0.29 0.02 1 1421 127 127 LEU HD2 H -0.35 0.02 1 1422 127 127 LEU HG H 1.58 0.02 1 1423 127 127 LEU C C 179.5 0.2 1 1424 127 127 LEU CA C 57.7 0.2 1 1425 127 127 LEU CB C 43.4 0.2 1 1426 127 127 LEU CD1 C 26.5 0.2 1 1427 127 127 LEU CD2 C 21.9 0.2 1 1428 127 127 LEU CG C 26.1 0.2 1 1429 127 127 LEU N N 116.3 0.2 1 1430 128 128 VAL H H 8.70 0.02 1 1431 128 128 VAL HA H 2.97 0.02 1 1432 128 128 VAL HB H 1.53 0.02 1 1433 128 128 VAL HG1 H 0.28 0.02 1 1434 128 128 VAL HG2 H 0.55 0.02 1 1435 128 128 VAL C C 175.9 0.2 1 1436 128 128 VAL CA C 64.9 0.2 1 1437 128 128 VAL CB C 31.8 0.2 1 1438 128 128 VAL CG1 C 22.4 0.2 1 1439 128 128 VAL CG2 C 23.4 0.2 1 1440 128 128 VAL N N 119.7 0.2 1 1441 129 129 ASP H H 8.18 0.02 1 1442 129 129 ASP HA H 4.75 0.02 1 1443 129 129 ASP HB2 H 2.69 0.02 2 1444 129 129 ASP HB3 H 2.79 0.02 2 1445 129 129 ASP C C 176.4 0.2 1 1446 129 129 ASP CA C 55.0 0.2 1 1447 129 129 ASP CB C 39.4 0.2 1 1448 129 129 ASP N N 114.3 0.2 1 1449 130 130 SER H H 7.34 0.02 1 1450 130 130 SER HA H 4.26 0.02 1 1451 130 130 SER HB2 H 4.39 0.02 2 1452 130 130 SER HB3 H 4.58 0.02 2 1453 130 130 SER HG H 5.64 0.02 1 1454 130 130 SER C C 175.1 0.2 1 1455 130 130 SER CA C 59.1 0.2 1 1456 130 130 SER CB C 64.8 0.2 1 1457 130 130 SER N N 117.1 0.2 1 1458 131 131 GLN H H 8.98 0.02 1 1459 131 131 GLN HA H 3.97 0.02 1 1460 131 131 GLN HB2 H 2.01 0.02 2 1461 131 131 GLN HB3 H 2.22 0.02 2 1462 131 131 GLN HE21 H 8.07 0.02 1 1463 131 131 GLN HE22 H 6.94 0.02 1 1464 131 131 GLN HG2 H 2.40 0.02 2 1465 131 131 GLN HG3 H 2.47 0.02 2 1466 131 131 GLN C C 177.3 0.2 1 1467 131 131 GLN CA C 57.9 0.2 1 1468 131 131 GLN CB C 28.2 0.2 1 1469 131 131 GLN CD C 180.6 0.2 1 1470 131 131 GLN CG C 33.4 0.2 1 1471 131 131 GLN N N 124.6 0.2 1 1472 131 131 GLN NE2 N 116.9 0.2 1 1473 132 132 GLU H H 8.32 0.02 1 1474 132 132 GLU HA H 4.07 0.02 1 1475 132 132 GLU HB2 H 1.79 0.02 2 1476 132 132 GLU HB3 H 2.21 0.02 2 1477 132 132 GLU HG2 H 2.42 0.02 2 1478 132 132 GLU HG3 H 2.49 0.02 2 1479 132 132 GLU C C 177.4 0.2 1 1480 132 132 GLU CA C 59.7 0.2 1 1481 132 132 GLU CB C 29.6 0.2 1 1482 132 132 GLU CG C 34.1 0.2 1 1483 132 132 GLU N N 118.5 0.2 1 1484 133 133 TYR H H 7.95 0.02 1 1485 133 133 TYR HA H 3.63 0.02 1 1486 133 133 TYR HB2 H 2.89 0.02 2 1487 133 133 TYR HB3 H 3.29 0.02 2 1488 133 133 TYR HD1 H 6.84 0.02 3 1489 133 133 TYR HD2 H 6.84 0.02 3 1490 133 133 TYR C C 179.0 0.2 1 1491 133 133 TYR CA C 62.2 0.2 1 1492 133 133 TYR CB C 38.9 0.2 1 1493 133 133 TYR CD1 C 133.6 0.2 3 1494 133 133 TYR CD2 C 133.6 0.2 3 1495 133 133 TYR N N 120.3 0.2 1 1496 134 134 ALA H H 7.68 0.02 1 1497 134 134 ALA HA H 4.00 0.02 1 1498 134 134 ALA HB H 1.60 0.02 1 1499 134 134 ALA C C 179.7 0.2 1 1500 134 134 ALA CA C 55.7 0.2 1 1501 134 134 ALA CB C 17.8 0.2 1 1502 134 134 ALA N N 122.2 0.2 1 1503 135 135 ASP H H 8.72 0.02 1 1504 135 135 ASP HA H 4.16 0.02 1 1505 135 135 ASP HB2 H 2.18 0.02 2 1506 135 135 ASP HB3 H 2.70 0.02 2 1507 135 135 ASP C C 177.8 0.2 1 1508 135 135 ASP CA C 56.7 0.2 1 1509 135 135 ASP CB C 40.5 0.2 1 1510 135 135 ASP N N 117.8 0.2 1 1511 136 136 TYR H H 7.65 0.02 1 1512 136 136 TYR HA H 3.85 0.02 1 1513 136 136 TYR HB2 H 1.38 0.02 2 1514 136 136 TYR HB3 H 1.45 0.02 2 1515 136 136 TYR HD1 H 7.09 0.02 3 1516 136 136 TYR HD2 H 7.09 0.02 3 1517 136 136 TYR HE1 H 6.74 0.02 3 1518 136 136 TYR HE2 H 6.74 0.02 3 1519 136 136 TYR C C 176.7 0.2 1 1520 136 136 TYR CA C 61.4 0.2 1 1521 136 136 TYR CB C 37.2 0.2 1 1522 136 136 TYR CD1 C 133.4 0.2 3 1523 136 136 TYR CD2 C 133.4 0.2 3 1524 136 136 TYR CE1 C 118.2 0.2 3 1525 136 136 TYR CE2 C 118.2 0.2 3 1526 136 136 TYR N N 115.7 0.2 1 1527 137 137 PHE H H 8.25 0.02 1 1528 137 137 PHE HA H 4.93 0.02 1 1529 137 137 PHE HB2 H 2.14 0.02 2 1530 137 137 PHE HB3 H 3.22 0.02 2 1531 137 137 PHE HZ H 6.77 0.02 1 1532 137 137 PHE C C 176.2 0.2 1 1533 137 137 PHE CA C 55.4 0.2 1 1534 137 137 PHE CB C 39.3 0.2 1 1535 137 137 PHE CZ C 128.7 0.2 1 1536 137 137 PHE N N 119.3 0.2 1 1537 138 138 GLY H H 8.11 0.02 1 1538 138 138 GLY HA2 H 4.06 0.02 2 1539 138 138 GLY HA3 H 4.11 0.02 2 1540 138 138 GLY C C 173.7 0.2 1 1541 138 138 GLY CA C 46.5 0.2 1 1542 138 138 GLY N N 107.6 0.2 1 1543 139 139 GLU H H 8.64 0.02 1 1544 139 139 GLU HA H 4.44 0.02 1 1545 139 139 GLU HB2 H 2.01 0.02 2 1546 139 139 GLU HB3 H 2.34 0.02 2 1547 139 139 GLU HG2 H 2.35 0.02 2 1548 139 139 GLU HG3 H 2.49 0.02 2 1549 139 139 GLU C C 177.8 0.2 1 1550 139 139 GLU CA C 58.1 0.2 1 1551 139 139 GLU CB C 31.4 0.2 1 1552 139 139 GLU CG C 36.8 0.2 1 1553 139 139 GLU N N 119.1 0.2 1 1554 140 140 GLU H H 8.25 0.02 1 1555 140 140 GLU HA H 4.91 0.02 1 1556 140 140 GLU HB2 H 2.14 0.02 2 1557 140 140 GLU HB3 H 2.17 0.02 2 1558 140 140 GLU HG2 H 2.26 0.02 2 1559 140 140 GLU HG3 H 2.39 0.02 2 1560 140 140 GLU C C 177.3 0.2 1 1561 140 140 GLU CA C 57.5 0.2 1 1562 140 140 GLU CB C 32.3 0.2 1 1563 140 140 GLU CG C 36.1 0.2 1 1564 140 140 GLU N N 111.2 0.2 1 1565 141 141 THR H H 7.66 0.02 1 1566 141 141 THR HA H 4.63 0.02 1 1567 141 141 THR HB H 4.79 0.02 1 1568 141 141 THR HG2 H 1.59 0.02 1 1569 141 141 THR C C 174.1 0.2 1 1570 141 141 THR CA C 63.8 0.2 1 1571 141 141 THR CB C 69.1 0.2 1 1572 141 141 THR CG2 C 21.4 0.2 1 1573 141 141 THR N N 116.5 0.2 1 1574 142 142 VAL H H 8.92 0.02 1 1575 142 142 VAL HA H 3.68 0.02 1 1576 142 142 VAL HB H 2.29 0.02 1 1577 142 142 VAL HG1 H 0.96 0.02 1 1578 142 142 VAL HG2 H 1.12 0.02 1 1579 142 142 VAL CA C 61.2 0.2 1 1580 142 142 VAL CB C 32.4 0.2 1 1581 142 142 VAL CG1 C 20.3 0.2 1 1582 142 142 VAL CG2 C 22.7 0.2 1 1583 142 142 VAL N N 128.8 0.2 1 1584 143 143 PRO HA H 1.97 0.02 1 1585 143 143 PRO HB2 H 1.17 0.02 2 1586 143 143 PRO HB3 H 1.26 0.02 2 1587 143 143 PRO HD2 H 3.04 0.02 2 1588 143 143 PRO HD3 H 3.83 0.02 2 1589 143 143 PRO HG2 H 1.61 0.02 2 1590 143 143 PRO HG3 H 1.61 0.02 2 1591 143 143 PRO C C 172.9 0.2 1 1592 143 143 PRO CA C 63.0 0.2 1 1593 143 143 PRO CB C 31.4 0.2 1 1594 143 143 PRO CD C 50.9 0.2 1 1595 143 143 PRO CG C 29.5 0.2 1 1596 144 144 TYR H H 5.70 0.02 1 1597 144 144 TYR HA H 4.71 0.02 1 1598 144 144 TYR HB2 H 3.02 0.02 2 1599 144 144 TYR HB3 H 3.02 0.02 2 1600 144 144 TYR HD1 H 7.16 0.02 3 1601 144 144 TYR HD2 H 7.16 0.02 3 1602 144 144 TYR HE1 H 6.87 0.02 3 1603 144 144 TYR HE2 H 6.87 0.02 3 1604 144 144 TYR C C 173.0 0.2 1 1605 144 144 TYR CA C 53.4 0.2 1 1606 144 144 TYR CB C 41.0 0.2 1 1607 144 144 TYR CD1 C 135.3 0.2 3 1608 144 144 TYR CD2 C 135.3 0.2 3 1609 144 144 TYR CE1 C 117.2 0.2 3 1610 144 144 TYR CE2 C 117.2 0.2 3 1611 144 144 TYR N N 114.6 0.2 1 1612 145 145 LEU H H 8.18 0.02 1 1613 145 145 LEU HA H 4.40 0.02 1 1614 145 145 LEU HB2 H 1.54 0.02 2 1615 145 145 LEU HB3 H 1.74 0.02 2 1616 145 145 LEU HD1 H 0.89 0.02 1 1617 145 145 LEU HD2 H 0.82 0.02 1 1618 145 145 LEU HG H 1.76 0.02 1 1619 145 145 LEU C C 178.2 0.2 1 1620 145 145 LEU CA C 55.6 0.2 1 1621 145 145 LEU CB C 41.8 0.2 1 1622 145 145 LEU CD1 C 24.9 0.2 1 1623 145 145 LEU CD2 C 24.2 0.2 1 1624 145 145 LEU CG C 26.8 0.2 1 1625 145 145 LEU N N 117.4 0.2 1 1626 146 146 ARG H H 8.98 0.02 1 1627 146 146 ARG HA H 4.46 0.02 1 1628 146 146 ARG HB2 H 1.47 0.02 2 1629 146 146 ARG HB3 H 2.01 0.02 2 1630 146 146 ARG HD2 H 2.57 0.02 2 1631 146 146 ARG HD3 H 2.93 0.02 2 1632 146 146 ARG HE H 6.40 0.02 1 1633 146 146 ARG HG2 H 1.65 0.02 2 1634 146 146 ARG HG3 H 1.72 0.02 2 1635 146 146 ARG C C 176.8 0.2 1 1636 146 146 ARG CA C 56.4 0.2 1 1637 146 146 ARG CB C 31.7 0.2 1 1638 146 146 ARG CD C 43.7 0.2 1 1639 146 146 ARG CG C 26.2 0.2 1 1640 146 146 ARG N N 126.3 0.2 1 1641 146 146 ARG NE N 82.3 0.2 1 1642 147 147 GLY H H 8.46 0.02 1 1643 147 147 GLY HA2 H 3.93 0.02 2 1644 147 147 GLY HA3 H 4.07 0.02 2 1645 147 147 GLY C C 174.0 0.2 1 1646 147 147 GLY CA C 45.2 0.2 1 1647 147 147 GLY N N 109.0 0.2 1 1648 148 148 LEU H H 8.30 0.02 1 1649 148 148 LEU HA H 4.27 0.02 1 1650 148 148 LEU HB2 H 1.50 0.02 2 1651 148 148 LEU HB3 H 1.55 0.02 2 1652 148 148 LEU HD1 H 0.86 0.02 1 1653 148 148 LEU HD2 H 0.80 0.02 1 1654 148 148 LEU HG H 1.55 0.02 1 1655 148 148 LEU C C 177.5 0.2 1 1656 148 148 LEU CA C 55.3 0.2 1 1657 148 148 LEU CB C 42.2 0.2 1 1658 148 148 LEU CD1 C 25.2 0.2 1 1659 148 148 LEU CD2 C 23.5 0.2 1 1660 148 148 LEU CG C 27.0 0.2 1 1661 148 148 LEU N N 121.8 0.2 1 1662 149 149 GLU H H 8.55 0.02 1 1663 149 149 GLU HA H 4.17 0.02 1 1664 149 149 GLU HB2 H 1.85 0.02 2 1665 149 149 GLU HB3 H 1.90 0.02 2 1666 149 149 GLU HG2 H 2.12 0.02 2 1667 149 149 GLU HG3 H 2.19 0.02 2 1668 149 149 GLU CA C 56.6 0.2 1 1669 149 149 GLU CB C 30.2 0.2 1 1670 149 149 GLU CG C 36.2 0.2 1 1671 149 149 GLU N N 121.4 0.2 1 1672 150 150 HIS H H 8.31 0.02 1 1673 150 150 HIS HA H 4.55 0.02 1 1674 150 150 HIS HB2 H 2.97 0.02 2 1675 150 150 HIS HB3 H 2.97 0.02 2 1676 150 150 HIS C C 174.0 0.2 1 1677 150 150 HIS CA C 56.0 0.2 1 1678 150 150 HIS CB C 30.4 0.2 1 1679 150 150 HIS N N 120.1 0.2 1 1680 151 151 HIS H H 8.12 0.02 1 1681 151 151 HIS CA C 57.2 0.2 1 1682 151 151 HIS CB C 30.2 0.2 1 1683 151 151 HIS N N 125.4 0.2 1 stop_ save_ save_Nnoesy_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H 3 H HN stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 103.752 3.436 8.320 8033246 103.753 1.061 8.319 5175498 103.758 2.958 8.320 6118482 103.761 1.642 8.321 24467548 103.761 3.626 8.321 34367072 103.766 8.310 8.320 166748976 103.769 4.723 8.320 45102604 103.769 7.383 8.324 6039158 103.770 3.112 8.314 6882629 103.774 4.372 8.320 22145634 103.779 1.194 8.320 9006077 105.183 1.364 7.257 9353001 105.192 1.674 7.258 11844729 105.193 7.798 7.259 51141408 105.194 3.748 7.259 30028430 105.195 3.425 7.259 14250344 105.195 7.247 7.258 139654528 105.202 4.525 7.258 22045632 105.204 7.380 7.258 39871148 105.205 8.162 7.259 11900842 105.218 4.829 7.256 7070023 105.220 0.809 7.256 11682363 105.246 0.544 7.257 6261605 106.239 8.152 7.415 7630958 106.241 1.796 7.414 9094991 106.249 2.794 7.414 16415582 106.250 3.869 7.415 57720704 106.253 7.399 7.414 280938400 106.253 7.784 7.415 50716880 106.253 2.858 7.414 14629664 106.254 4.154 7.415 53761700 106.257 7.002 7.414 15131655 106.258 4.671 7.414 24264078 106.259 8.399 7.415 60179368 106.269 2.448 7.416 6723083 107.633 4.930 8.107 7162592 107.634 4.333 7.015 19684852 107.637 2.711 7.015 15725944 107.637 1.876 7.017 11313638 107.637 1.787 7.019 10773663 107.638 0.517 7.014 28539446 107.638 2.439 7.014 25532078 107.638 4.661 7.015 27010846 107.638 7.402 7.016 12968310 107.639 8.634 8.107 16182634 107.640 4.221 7.015 33614272 107.642 0.802 7.015 54006700 107.642 1.258 7.015 23704700 107.642 8.400 7.015 73716856 107.643 7.001 7.015 303745600 107.646 3.858 7.017 7866584 107.649 4.045 8.106 64952672 107.649 8.237 8.107 67704008 107.652 8.100 8.106 175768784 107.652 8.296 7.015 10290445 107.654 1.601 8.107 14730848 107.655 3.215 8.105 7631323 107.658 7.645 8.106 15263559 107.661 2.139 8.106 11815417 107.669 4.114 8.106 54813572 107.830 4.105 8.354 14394059 107.833 1.280 8.354 35058008 107.833 7.555 8.354 64898376 107.835 3.898 8.354 48648860 107.835 4.559 8.355 43152132 107.835 8.342 8.354 246321248 107.836 4.287 8.355 7943922 107.837 3.561 8.355 49744924 107.840 8.216 8.354 60384620 107.859 0.757 8.352 9035774 107.896 1.838 8.594 11817321 107.897 7.069 8.592 18944182 107.902 3.868 8.591 32747856 107.902 4.370 8.592 41657952 107.902 8.582 8.591 58834604 107.905 2.328 8.590 10462630 107.908 2.021 8.588 7927707 107.914 3.925 8.593 29549716 107.916 3.606 8.591 5972415 108.294 7.849 7.855 21102946 108.324 3.399 7.848 4532167 108.331 2.982 7.853 6537968 108.331 1.515 7.849 1055105 108.344 1.845 7.839 3433613 109.012 -0.086 8.286 12879121 109.022 1.448 8.284 20043978 109.025 0.858 8.459 10790708 109.026 3.215 8.285 18280426 109.026 8.273 8.285 117169304 109.027 1.733 8.460 15867892 109.031 4.716 8.283 15625038 109.031 7.833 8.284 27922026 109.031 2.005 8.462 15843004 109.033 4.321 8.288 8228062 109.035 8.972 8.461 20296510 109.036 7.297 8.285 55512992 109.036 3.934 8.460 75511448 109.036 3.934 8.460 75511448 109.037 4.065 8.460 77446816 109.037 8.454 8.460 376258464 109.038 4.454 8.460 61222864 109.043 1.483 8.460 16636507 109.503 4.190 6.998 5278740 109.532 3.837 6.618 12741299 109.535 3.261 6.617 11902022 109.536 1.757 6.618 19355634 109.537 1.504 6.618 26788614 109.539 0.713 6.619 28050928 109.540 4.115 6.618 22107706 109.540 7.676 6.618 44231800 109.541 8.110 6.619 33452460 109.549 0.840 6.619 26914892 109.554 2.011 6.618 19769326 109.603 2.020 6.998 13207611 109.625 0.802 6.998 8939456 109.625 2.432 6.996 6392517 109.626 2.175 6.997 11075382 109.641 6.454 6.997 208623856 109.645 0.799 6.467 10624724 109.646 0.979 6.465 7041574 109.646 2.174 6.464 9399440 109.648 6.986 6.466 327816800 109.653 2.015 6.466 14273613 109.680 1.621 6.834 22401600 109.688 2.050 6.835 17976698 109.691 4.182 6.466 5608931 109.693 7.397 6.835 10443327 109.696 0.611 6.560 8962947 109.698 6.819 6.558 474213952 109.698 7.380 6.558 7969447 109.698 2.046 6.560 13227537 109.699 1.627 6.560 13031478 109.702 6.548 6.835 485958336 109.710 0.616 6.836 11856621 109.735 1.066 6.831 5000312 110.425 3.564 8.231 17516960 110.440 4.098 8.231 56678996 110.440 3.915 8.231 43354688 110.440 8.215 8.230 239146112 110.440 1.110 8.230 12623886 110.441 8.324 8.231 86718792 110.444 4.292 8.230 43245376 110.448 1.248 8.231 24122104 110.448 7.555 8.230 12820826 110.457 4.561 8.229 17095734 110.623 1.111 6.884 6997042 110.624 4.376 7.437 14250815 110.625 2.650 7.437 16225025 110.626 4.822 7.808 11654655 110.628 1.225 6.883 5187969 110.634 3.743 7.808 12121739 110.634 1.108 7.433 8286254 110.636 7.797 7.808 118981216 110.636 8.157 7.807 35609856 110.638 0.767 7.807 18322690 110.640 1.370 7.807 24966772 110.640 1.656 7.808 27935030 110.640 7.247 7.808 49374316 110.641 0.551 7.808 21742362 110.641 0.281 7.807 7522852 110.645 2.805 7.437 15747701 110.650 2.648 6.887 10453958 110.654 2.801 6.887 10573418 110.655 6.866 7.437 277338304 110.656 3.585 7.808 14055466 110.661 7.423 6.885 315387680 110.684 4.380 6.888 10524125 110.751 1.448 8.480 13682324 110.758 1.572 8.480 16082040 110.760 3.249 8.480 9491843 110.760 3.973 8.479 14402561 110.766 6.951 8.480 10795790 110.766 8.474 8.480 96397904 110.769 1.065 8.479 12285545 110.770 7.390 8.479 36908532 110.771 5.139 8.480 12410020 110.783 7.674 8.479 34171332 110.838 3.033 7.601 22108634 110.854 2.803 7.600 18872704 110.865 4.078 7.599 10333885 110.868 0.894 6.953 9034904 110.874 4.077 6.951 9238062 110.881 0.892 7.603 11834826 110.882 2.808 6.953 14280377 110.896 6.941 7.601 158652896 110.896 7.590 6.954 147520928 110.900 3.034 6.956 14217572 110.929 1.472 6.954 3564152 111.130 1.609 8.255 6030085 111.136 1.231 8.251 8841712 111.143 4.438 8.251 8167012 111.167 8.632 8.253 52181472 111.168 2.361 8.252 36641808 111.170 8.238 8.252 246343200 111.171 2.150 8.252 46231476 111.172 4.912 8.253 22689760 111.174 4.071 8.251 11562638 111.178 7.645 8.252 50035504 111.317 3.218 7.309 10534280 111.321 2.213 7.310 14056555 111.331 4.312 7.309 52189540 111.333 1.825 7.309 12915711 111.333 3.692 7.310 16172897 111.333 8.275 7.309 50988816 111.336 4.726 7.308 10399971 111.336 7.838 7.310 10640585 111.337 2.532 7.312 8256960 111.338 1.456 7.310 7482890 111.338 2.331 7.308 10272786 111.347 7.520 7.309 31051530 111.784 2.144 7.443 7561345 111.818 2.006 6.406 9888163 111.819 2.464 7.444 24556616 111.820 4.019 7.443 8813690 111.825 1.649 6.404 10526621 111.826 2.572 6.403 12130347 111.830 6.840 7.443 607919808 111.836 2.925 6.404 11207783 111.868 1.460 6.403 8179676 111.902 1.600 6.858 5813818 112.026 2.428 6.863 20862852 112.099 7.467 6.865 651027392 112.175 2.424 7.500 29304376 112.221 6.852 7.501 685353792 112.226 2.095 7.500 5616886 112.235 4.098 7.498 5500380 112.309 1.939 7.280 52825548 112.317 7.265 7.280 1915241472 112.335 1.736 7.281 9509777 112.335 7.265 6.776 651249344 112.335 6.767 7.281 651515712 112.337 1.938 6.776 21054570 112.381 1.698 6.778 6058602 113.029 7.836 7.377 10785361 113.044 4.239 7.373 17416626 113.048 9.650 7.372 59940968 113.049 2.160 7.373 52375256 113.051 7.357 7.373 425260096 113.052 0.889 7.374 21913502 113.055 4.057 7.376 12583945 113.058 4.397 7.372 21071746 113.059 1.148 7.373 9835118 113.060 4.632 7.373 35593988 113.061 8.145 7.372 15330487 113.065 3.768 7.373 24954334 113.069 1.444 7.374 13296876 113.073 2.412 7.373 8673197 113.079 3.961 7.372 15050194 113.164 0.759 7.563 6549661 113.165 4.122 7.565 27919230 113.170 3.887 7.566 131524248 113.171 1.270 7.566 10692218 113.172 8.336 7.566 165227536 113.174 4.501 7.566 67651776 113.174 3.576 7.567 10859201 113.174 1.108 7.564 14028807 113.175 3.741 7.565 50311960 113.181 4.671 6.791 4779256 113.189 3.986 7.883 4601940 113.191 2.797 6.794 21763528 113.195 2.850 6.793 20662448 113.196 2.796 7.884 22373998 113.197 6.780 7.884 226023888 113.198 7.874 6.793 312738336 113.200 3.968 6.789 7565370 113.200 2.867 7.884 19608686 113.357 6.907 7.610 152733840 113.367 7.597 6.921 94772432 113.407 -0.022 7.798 8843699 113.408 3.871 7.793 6683836 113.410 1.365 7.797 6887491 113.411 4.088 7.798 8401396 113.411 8.149 7.796 48961676 113.413 2.794 7.796 78351520 113.414 4.668 7.796 50171600 113.417 7.395 7.796 53883828 113.418 1.791 7.796 44773504 113.418 2.874 7.800 54208220 113.419 1.560 7.795 6238797 113.427 3.702 7.796 13514643 113.427 4.210 7.795 19690310 113.433 8.400 7.798 15049936 113.675 4.487 7.533 34380792 113.678 2.523 7.534 6565508 113.682 0.348 7.531 6871424 113.691 3.074 7.531 12420266 113.695 2.316 7.530 5819832 113.699 3.690 7.533 55146800 113.699 3.211 7.532 23652056 113.701 4.312 7.533 25064860 113.701 1.190 7.533 18472370 113.702 7.294 7.531 54233180 113.706 2.021 7.532 13393738 113.720 1.722 7.532 18037080 113.724 1.488 7.533 26593380 113.751 2.919 8.026 8893920 113.773 0.796 8.021 7258780 113.773 0.982 8.019 14738826 113.777 1.796 8.020 34887900 113.786 9.053 8.022 21407856 113.788 2.000 8.020 23282604 113.792 1.861 8.021 33896996 113.801 3.816 8.022 18559556 113.808 3.301 8.020 11473196 113.818 0.539 8.075 9475703 113.829 3.032 8.076 37844128 113.834 3.229 6.927 2103562 113.836 7.836 8.076 30808680 113.839 4.331 8.077 19142452 113.842 1.462 8.075 38697280 113.843 4.112 8.073 12003264 113.843 4.112 8.073 12003264 113.849 3.425 8.076 15922703 113.852 3.600 8.074 10002886 113.854 3.002 6.928 3072070 113.883 1.526 7.605 9169365 113.885 2.878 7.608 27655074 113.900 1.201 7.605 5450456 113.920 1.549 7.039 13004235 113.923 8.272 7.040 14688105 113.925 2.121 7.038 8447389 113.927 1.309 7.040 9132006 113.929 2.795 7.039 15095616 113.929 8.660 7.406 36820324 113.934 2.049 7.405 30965790 113.935 3.299 7.038 22323308 113.935 3.683 7.040 10082465 113.937 3.978 7.405 45404424 113.938 7.030 7.039 392542688 113.939 0.331 7.038 8971844 113.940 1.837 7.406 28136424 113.941 1.589 7.405 59730424 113.943 4.980 7.039 30305418 113.943 8.472 7.406 37748048 113.943 4.294 7.036 13145892 113.945 1.831 7.039 9474294 113.945 2.308 7.039 33727928 113.945 1.064 7.404 50188616 113.945 3.161 7.209 3362050 113.946 4.073 7.037 9996369 113.946 4.742 7.401 21567796 113.948 3.740 7.401 15434329 113.951 4.252 7.039 16581840 113.952 7.671 7.411 12108006 113.953 2.926 7.401 7091468 113.953 7.385 7.403 507881984 113.957 7.805 7.400 16871322 113.957 0.823 7.403 10101879 113.967 1.198 7.401 20056814 113.967 1.688 7.407 25057718 113.967 1.355 7.404 14449241 113.967 1.630 7.404 55724964 113.972 4.527 7.401 11430490 113.977 3.423 7.400 50521912 113.994 8.298 7.400 6610364 114.005 1.912 7.899 3467770 114.023 1.716 7.889 3656444 114.028 3.380 7.890 8703997 114.064 2.046 7.886 3527006 114.100 3.306 7.890 12145326 114.115 2.089 8.856 5853540 114.128 0.939 8.855 7106086 114.138 2.800 8.854 9034575 114.138 4.184 8.853 15268363 114.142 8.848 8.853 74901440 114.152 3.921 8.853 16101187 114.155 2.647 8.854 7329914 114.155 4.376 8.851 6121973 114.157 1.365 8.852 7592438 114.160 7.328 8.852 11062630 114.329 4.335 8.277 7891164 114.333 7.689 8.182 13222982 114.336 4.744 8.180 37711792 114.337 2.104 8.282 6466402 114.339 8.683 8.179 50114300 114.339 5.634 8.179 5679398 114.340 8.163 8.179 346089696 114.342 0.285 8.180 24594268 114.343 1.536 8.179 35446876 114.343 2.688 8.179 58406792 114.343 7.323 8.180 53032912 114.343 3.952 8.281 10592030 114.344 4.045 8.178 23055626 114.351 2.971 8.179 16886432 114.352 0.546 8.179 32367278 114.368 7.585 8.276 5498252 114.375 1.476 7.809 6115358 114.388 0.784 7.804 8363252 114.388 3.773 7.804 34487368 114.389 4.022 7.805 35613684 114.391 4.331 7.804 89314296 114.393 2.892 7.805 43571876 114.393 0.765 8.179 7096406 114.394 1.970 7.805 13090843 114.395 1.161 7.803 13211358 114.398 6.909 7.807 13011288 114.426 0.898 7.802 7708002 114.492 3.272 7.931 4884476 114.543 1.792 7.942 4040292 114.561 3.121 7.934 6550110 114.567 2.999 5.703 12938500 114.567 6.781 5.703 20817550 114.573 1.591 5.705 9520545 114.574 7.157 5.706 17133364 114.575 1.278 5.704 13182464 114.576 1.964 5.704 55005300 114.576 5.697 5.704 173180560 114.582 8.163 5.712 5137073 114.590 4.707 5.704 13801778 114.606 1.162 5.706 9611685 114.651 1.494 7.150 2500513 114.693 3.054 7.149 6899602 114.710 4.136 8.085 19436596 114.720 3.724 8.086 13581291 114.727 3.975 8.086 102706184 114.728 2.170 8.086 42173844 114.728 8.844 8.085 39254192 114.731 4.413 8.087 15999298 114.737 2.532 8.086 20515494 114.740 7.599 8.086 46754248 114.744 1.789 8.085 10814609 115.066 4.330 8.175 5300288 115.081 0.290 8.176 10175721 115.092 0.744 8.176 20369778 115.097 1.434 8.175 26671486 115.098 3.584 8.173 6085163 115.102 3.741 8.174 17602092 115.108 0.547 8.175 40243612 115.109 7.800 8.175 35422244 115.111 1.617 8.175 34758832 115.115 3.030 8.176 17585404 115.131 7.253 8.175 10742754 115.140 4.112 8.174 5236070 115.437 2.168 7.841 8628475 115.440 3.429 7.840 11912399 115.448 8.274 7.839 25087652 115.450 7.300 7.838 11504210 115.452 1.368 7.841 24790090 115.466 8.401 7.843 5706908 115.473 1.746 7.839 13663326 115.479 -0.087 7.838 16125694 115.481 1.438 7.839 38888512 115.489 0.502 7.838 13696349 115.527 2.881 8.290 2981182 115.527 3.327 8.289 1671575 115.527 2.026 8.289 2444765 115.527 1.771 8.286 1452855 115.598 0.761 6.341 17742146 115.600 3.898 6.340 37781944 115.603 1.281 6.341 159898144 115.604 4.105 6.341 55651484 115.605 3.613 6.341 16644582 115.606 7.721 6.341 89372888 115.608 1.921 6.341 50450740 115.611 2.194 6.337 46108108 115.616 8.310 6.341 21877352 115.667 2.693 7.648 22301946 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126.310 1.723 8.981 26910604 126.310 3.753 8.982 8316739 126.310 4.399 8.982 63422776 126.310 4.472 8.981 34549880 126.316 8.161 8.979 6217494 126.333 2.928 8.977 5511304 128.807 2.772 8.928 5392532 128.813 3.677 8.926 8983574 128.816 2.284 8.924 22798550 128.817 1.586 8.925 32965984 128.817 8.922 8.925 85717616 128.818 1.115 8.924 39333324 128.819 4.625 8.924 34999468 128.821 1.221 8.924 19208894 128.823 0.742 8.924 5757548 128.829 0.959 8.926 15105199 128.838 5.221 8.925 16716789 ; save_ save_Cnoesy_aliph_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aliph' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 11.261 2.264 0.505 25901880 11.264 3.432 0.504 74727296 11.265 1.393 0.504 123573888 11.272 3.024 0.505 80301536 11.275 7.312 0.507 14535852 11.277 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