data_16380 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of A2LD1 (gi:13879369) ; _BMRB_accession_number 16380 _BMRB_flat_file_name bmr16380.str _Entry_type original _Submission_date 2009-06-30 _Accession_date 2009-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pedrini Bill . . 2 Serrano Pedro . . 3 Mohanty Biswaranjan . . 4 Geralt Michael . . 5 Herrmann Torsten . . 6 Wuthrich Kurt . . 7 Wilson Ian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 811 "13C chemical shifts" 471 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-24 update author 'complete citation' 2010-06-03 update BMRB 'edit assembly name' 2009-08-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of NMR and crystal structures highlights conformational isomerism in protein active sites' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20944236 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Pedrini Bill . . 3 Geralt Michael . . 4 Jaudzems Kristaps . . 5 Mohanty Biswaranjan . . 6 Horst Reto . . 7 Herrmann Torsten . . 8 Elsliger Marc-Andre . . 9 Wilson Ian A. . 10 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect F Struct. Biol. Cryst. Commun.' _Journal_volume 66 _Journal_issue 'Pt 10' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1393 _Page_last 1405 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gi-13879369 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gi-13879369 $gi-13879369 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_gi-13879369 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gi-13879369 _Molecular_mass 17099.287 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; MAHIFVYGTLKRGQPNHKVM LDHSHGLAAFRGRGCTVESF PLVIAGEHNIPWLLYLPGKG HCVTGEIYEVDEQMLRFLDD FEDCPSMYQRTALQVQVLEW EGDGDPGDSVQCFVYTTATY APEWLFLPYHESYDSEGPHG LRYNPRENR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 ILE 5 PHE 6 VAL 7 TYR 8 GLY 9 THR 10 LEU 11 LYS 12 ARG 13 GLY 14 GLN 15 PRO 16 ASN 17 HIS 18 LYS 19 VAL 20 MET 21 LEU 22 ASP 23 HIS 24 SER 25 HIS 26 GLY 27 LEU 28 ALA 29 ALA 30 PHE 31 ARG 32 GLY 33 ARG 34 GLY 35 CYS 36 THR 37 VAL 38 GLU 39 SER 40 PHE 41 PRO 42 LEU 43 VAL 44 ILE 45 ALA 46 GLY 47 GLU 48 HIS 49 ASN 50 ILE 51 PRO 52 TRP 53 LEU 54 LEU 55 TYR 56 LEU 57 PRO 58 GLY 59 LYS 60 GLY 61 HIS 62 CYS 63 VAL 64 THR 65 GLY 66 GLU 67 ILE 68 TYR 69 GLU 70 VAL 71 ASP 72 GLU 73 GLN 74 MET 75 LEU 76 ARG 77 PHE 78 LEU 79 ASP 80 ASP 81 PHE 82 GLU 83 ASP 84 CYS 85 PRO 86 SER 87 MET 88 TYR 89 GLN 90 ARG 91 THR 92 ALA 93 LEU 94 GLN 95 VAL 96 GLN 97 VAL 98 LEU 99 GLU 100 TRP 101 GLU 102 GLY 103 ASP 104 GLY 105 ASP 106 PRO 107 GLY 108 ASP 109 SER 110 VAL 111 GLN 112 CYS 113 PHE 114 VAL 115 TYR 116 THR 117 THR 118 ALA 119 THR 120 TYR 121 ALA 122 PRO 123 GLU 124 TRP 125 LEU 126 PHE 127 LEU 128 PRO 129 TYR 130 HIS 131 GLU 132 SER 133 TYR 134 ASP 135 SER 136 GLU 137 GLY 138 PRO 139 HIS 140 GLY 141 LEU 142 ARG 143 TYR 144 ASN 145 PRO 146 ARG 147 GLU 148 ASN 149 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 1VKB "Crystal Structure Of An Aig2-Like Protein (A2ld1, Ggact, Mgc7867) From Mus Musculus At 1.90 A Resolution" 100.00 161 100.00 100.00 5.72e-107 PDB 2KL2 "Nmr Solution Structure Of A2ld1 (Gi:13879369)" 100.00 149 100.00 100.00 3.49e-107 DBJ BAC34147 "unnamed protein product [Mus musculus]" 100.00 149 100.00 100.00 3.49e-107 GB AAH06662 "AIG2-like domain 1 [Mus musculus]" 100.00 149 100.00 100.00 3.49e-107 GB EDL00632 "cDNA sequence BC006662, isoform CRA_a [Mus musculus]" 100.00 301 100.00 100.00 1.75e-107 GB EDL00634 "cDNA sequence BC006662, isoform CRA_c, partial [Mus musculus]" 70.47 123 100.00 100.00 1.77e-71 REF NP_663441 "gamma-glutamylaminecyclotransferase [Mus musculus]" 100.00 149 100.00 100.00 3.49e-107 REF XP_006518983 "PREDICTED: gamma-glutamylaminecyclotransferase isoform X1 [Mus musculus]" 100.00 149 100.00 100.00 3.49e-107 SP Q923B0 "RecName: Full=Gamma-glutamylaminecyclotransferase; Short=GGACT; AltName: Full=AIG2-like domain-containing protein 1; AltName: F" 100.00 149 100.00 100.00 3.49e-107 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 $gi-13879369 Mouse 10090 Eukaryota Metazoa Mus musculus gi-13879369 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 $gi-13879369 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' 'pET 25b' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gi-13879369 1.1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 4.5 mM '[U-100% 2H]' DTT 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'collection of distance restraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_GAPRO _Saveframe_category software _Name GAPRO _Version . loop_ _Vendor _Address _Electronic_address 'Hiller, Fiorito, Wider Wuthrich' . . stop_ loop_ _Task 'Geometric analysis of 2D APSY projections' stop_ _Details . save_ save_MATCH _Saveframe_category software _Name MATCH _Version . loop_ _Vendor _Address _Electronic_address 'Volk, Herrmann, Wuthrich' . . stop_ loop_ _Task 'Backbione assignment from APSY peaks' stop_ _Details . save_ save_ASCAN _Saveframe_category software _Name ASCAN _Version . loop_ _Vendor _Address _Electronic_address 'Fiorito, Herrmann, Wuthrich' . . stop_ loop_ _Task 'Sidechain assignment with NOESY spectra' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_5D_APSY_CBCACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY CBCACONH' _Sample_label $sample_1 save_ save_5D_APSY_HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY HACACONH' _Sample_label $sample_1 save_ save_4D_APSY_HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY HACANH' _Sample_label $sample_1 save_ save_3D_APSY_(HA)CANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D APSY (HA)CANH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_aliphatic_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aliphatic 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_aromatic_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aromatic 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 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' 80.25 . mM pH 6.0 0.05 pH pressure 1 . atm temperature 298 0.2 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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 $CARA $GAPRO $MATCH $ASCAN stop_ loop_ _Experiment_label '5D APSY CBCACONH' '5D APSY HACACONH' '4D APSY HACANH' '3D APSY (HA)CANH' '3D HNCA' '3D aliphatic 1H-13C NOESY' '3D aromatic 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name gi-13879369 _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 2 2 ALA HA H 4.182 0.008 1 2 2 2 ALA HB H 1.579 0.008 1 3 2 2 ALA CA C 51.510 0.2 1 4 2 2 ALA CB C 20.090 0.2 1 5 3 3 HIS H H 9.173 0.008 1 6 3 3 HIS HA H 5.839 0.008 1 7 3 3 HIS HB2 H 3.156 0.008 2 8 3 3 HIS HB3 H 3.117 0.008 2 9 3 3 HIS HD2 H 6.608 0.008 1 10 3 3 HIS CA C 56.960 0.2 1 11 3 3 HIS CB C 32.820 0.2 1 12 3 3 HIS CD2 C 118.907 0.2 1 13 3 3 HIS N N 118.801 0.15 1 14 4 4 ILE H H 9.494 0.008 1 15 4 4 ILE HA H 5.508 0.008 1 16 4 4 ILE HB H 1.735 0.008 1 17 4 4 ILE HD1 H 0.654 0.008 1 18 4 4 ILE HG12 H 1.498 0.008 2 19 4 4 ILE HG13 H 1.122 0.008 2 20 4 4 ILE HG2 H 0.914 0.008 1 21 4 4 ILE CA C 58.300 0.2 1 22 4 4 ILE CB C 41.930 0.2 1 23 4 4 ILE CD1 C 14.665 0.2 1 24 4 4 ILE CG1 C 27.365 0.2 1 25 4 4 ILE CG2 C 17.815 0.2 1 26 4 4 ILE N N 118.202 0.15 1 27 5 5 PHE H H 8.815 0.008 1 28 5 5 PHE HA H 5.789 0.008 1 29 5 5 PHE HB2 H 2.876 0.008 2 30 5 5 PHE HB3 H 3.062 0.008 2 31 5 5 PHE HD1 H 6.947 0.008 3 32 5 5 PHE HD2 H 6.947 0.008 3 33 5 5 PHE HE1 H 7.404 0.008 3 34 5 5 PHE HE2 H 7.404 0.008 3 35 5 5 PHE HZ H 6.774 0.008 1 36 5 5 PHE CA C 55.153 0.2 1 37 5 5 PHE CB C 40.740 0.2 1 38 5 5 PHE CD1 C 132.173 0.2 3 39 5 5 PHE CE1 C 129.614 0.2 3 40 5 5 PHE CZ C 129.672 0.2 1 41 5 5 PHE N N 126.107 0.15 1 42 6 6 VAL H H 9.078 0.008 1 43 6 6 VAL HA H 4.357 0.008 1 44 6 6 VAL HB H 2.171 0.008 1 45 6 6 VAL HG1 H 0.812 0.008 2 46 6 6 VAL HG2 H 0.690 0.008 2 47 6 6 VAL CA C 59.157 0.2 1 48 6 6 VAL CB C 33.473 0.2 1 49 6 6 VAL CG1 C 19.985 0.2 2 50 6 6 VAL CG2 C 22.295 0.2 2 51 6 6 VAL N N 118.658 0.15 1 52 7 7 TYR H H 6.878 0.008 1 53 7 7 TYR HA H 4.170 0.008 1 54 7 7 TYR HB2 H 2.406 0.008 2 55 7 7 TYR HB3 H 2.363 0.008 2 56 7 7 TYR CB C 36.608 0.2 1 57 7 7 TYR N N 116.860 0.15 1 58 8 8 GLY HA2 H 4.195 0.008 2 59 8 8 GLY HA3 H 2.933 0.008 2 60 8 8 GLY CA C 46.169 0.2 1 61 9 9 THR H H 7.618 0.008 1 62 9 9 THR HA H 3.831 0.008 1 63 9 9 THR HB H 3.704 0.008 1 64 9 9 THR HG2 H 0.500 0.008 1 65 9 9 THR CA C 64.570 0.2 1 66 9 9 THR CB C 68.494 0.2 1 67 9 9 THR CG2 C 20.690 0.2 1 68 9 9 THR N N 115.934 0.15 1 69 10 10 LEU H H 7.561 0.008 1 70 10 10 LEU HA H 3.673 0.008 1 71 10 10 LEU HB2 H 1.559 0.008 2 72 10 10 LEU HB3 H 1.276 0.008 2 73 10 10 LEU HD1 H 0.553 0.008 2 74 10 10 LEU HD2 H 0.249 0.008 2 75 10 10 LEU HG H 1.216 0.008 1 76 10 10 LEU CA C 55.950 0.2 1 77 10 10 LEU CB C 41.610 0.2 1 78 10 10 LEU CD1 C 24.943 0.2 2 79 10 10 LEU CD2 C 22.756 0.2 2 80 10 10 LEU CG C 27.302 0.2 1 81 10 10 LEU N N 120.151 0.15 1 82 11 11 LYS H H 6.738 0.008 1 83 11 11 LYS HA H 4.007 0.008 1 84 11 11 LYS HB2 H 1.513 0.008 2 85 11 11 LYS HB3 H 1.622 0.008 2 86 11 11 LYS HG3 H 1.252 0.008 2 87 11 11 LYS CA C 57.390 0.2 1 88 11 11 LYS CB C 34.322 0.2 1 89 11 11 LYS CG C 26.058 0.2 1 90 11 11 LYS N N 116.295 0.15 1 91 12 12 ARG H H 9.432 0.008 1 92 12 12 ARG HA H 2.029 0.008 1 93 12 12 ARG HB2 H 1.295 0.008 2 94 12 12 ARG HB3 H 1.642 0.008 2 95 12 12 ARG HD2 H 2.396 0.008 2 96 12 12 ARG HD3 H 2.516 0.008 2 97 12 12 ARG HG2 H 1.598 0.008 2 98 12 12 ARG HG3 H 1.092 0.008 2 99 12 12 ARG CA C 58.420 0.2 1 100 12 12 ARG CB C 29.190 0.2 1 101 12 12 ARG CD C 43.288 0.2 1 102 12 12 ARG CG C 26.924 0.2 1 103 12 12 ARG N N 120.863 0.15 1 104 13 13 GLY H H 8.048 0.008 1 105 13 13 GLY HA2 H 3.990 0.008 2 106 13 13 GLY HA3 H 3.538 0.008 2 107 13 13 GLY CA C 45.490 0.2 1 108 13 13 GLY N N 111.120 0.15 1 109 14 14 GLN H H 7.904 0.008 1 110 14 14 GLN HA H 4.682 0.008 1 111 14 14 GLN HB2 H 2.155 0.008 2 112 14 14 GLN HB3 H 2.315 0.008 2 113 14 14 GLN HE21 H 7.243 0.008 2 114 14 14 GLN HE22 H 7.767 0.008 2 115 14 14 GLN HG2 H 1.987 0.008 2 116 14 14 GLN HG3 H 2.311 0.008 2 117 14 14 GLN CA C 53.440 0.2 1 118 14 14 GLN CB C 27.115 0.2 1 119 14 14 GLN CG C 34.047 0.2 1 120 14 14 GLN N N 117.811 0.15 1 121 14 14 GLN NE2 N 115.458 0.15 1 122 15 15 PRO HA H 4.342 0.008 1 123 15 15 PRO HB2 H 1.576 0.008 2 124 15 15 PRO HB3 H 2.702 0.008 2 125 15 15 PRO HD2 H 3.431 0.008 2 126 15 15 PRO HD3 H 4.207 0.008 2 127 15 15 PRO HG2 H 2.251 0.008 2 128 15 15 PRO HG3 H 2.109 0.008 2 129 15 15 PRO CA C 66.870 0.2 1 130 15 15 PRO CB C 34.060 0.2 1 131 15 15 PRO CD C 51.952 0.2 1 132 15 15 PRO CG C 27.977 0.2 1 133 16 16 ASN H H 8.287 0.008 1 134 16 16 ASN HA H 5.356 0.008 1 135 16 16 ASN HB2 H 2.038 0.008 2 136 16 16 ASN HB3 H 2.870 0.008 2 137 16 16 ASN HD21 H 6.721 0.008 2 138 16 16 ASN HD22 H 7.820 0.008 2 139 16 16 ASN CA C 52.230 0.2 1 140 16 16 ASN CB C 39.030 0.2 1 141 16 16 ASN N N 110.638 0.15 1 142 16 16 ASN ND2 N 110.714 0.15 1 143 17 17 HIS H H 7.819 0.008 1 144 17 17 HIS HA H 3.815 0.008 1 145 17 17 HIS HB2 H 3.495 0.008 2 146 17 17 HIS HB3 H 3.008 0.008 2 147 17 17 HIS HD2 H 7.026 0.008 1 148 17 17 HIS CA C 60.140 0.2 1 149 17 17 HIS CB C 27.680 0.2 1 150 17 17 HIS CD2 C 124.294 0.2 1 151 17 17 HIS N N 121.058 0.15 1 152 18 18 LYS H H 8.326 0.008 1 153 18 18 LYS HA H 3.695 0.008 1 154 18 18 LYS HB2 H 1.776 0.008 2 155 18 18 LYS HD2 H 1.620 0.008 2 156 18 18 LYS HE2 H 2.960 0.008 2 157 18 18 LYS HG2 H 1.305 0.008 2 158 18 18 LYS HG3 H 1.274 0.008 2 159 18 18 LYS CA C 58.890 0.2 1 160 18 18 LYS CB C 31.070 0.2 1 161 18 18 LYS CD C 29.484 0.2 1 162 18 18 LYS CE C 42.080 0.2 1 163 18 18 LYS CG C 24.305 0.2 1 164 18 18 LYS N N 112.812 0.15 1 165 19 19 VAL H H 7.373 0.008 1 166 19 19 VAL HA H 3.816 0.008 1 167 19 19 VAL HB H 1.789 0.008 1 168 19 19 VAL HG1 H 0.528 0.008 2 169 19 19 VAL HG2 H 0.430 0.008 2 170 19 19 VAL CA C 64.960 0.2 1 171 19 19 VAL CB C 30.960 0.2 1 172 19 19 VAL CG1 C 20.892 0.2 2 173 19 19 VAL CG2 C 20.187 0.2 2 174 19 19 VAL N N 117.691 0.15 1 175 20 20 MET H H 7.329 0.008 1 176 20 20 MET HA H 3.951 0.008 1 177 20 20 MET HB2 H 1.397 0.008 2 178 20 20 MET HB3 H 1.496 0.008 2 179 20 20 MET HE H 0.938 0.008 1 180 20 20 MET HG2 H 2.036 0.008 2 181 20 20 MET HG3 H 1.984 0.008 2 182 20 20 MET CA C 55.560 0.2 1 183 20 20 MET CB C 31.460 0.2 1 184 20 20 MET CE C 15.480 0.2 1 185 20 20 MET CG C 32.430 0.2 1 186 20 20 MET N N 114.870 0.15 1 187 21 21 LEU H H 6.718 0.008 1 188 21 21 LEU HA H 4.091 0.008 1 189 21 21 LEU HB2 H 1.509 0.008 2 190 21 21 LEU HB3 H 1.432 0.008 2 191 21 21 LEU HD1 H 0.801 0.008 2 192 21 21 LEU HD2 H 0.734 0.008 2 193 21 21 LEU HG H 1.168 0.008 1 194 21 21 LEU CA C 54.140 0.2 1 195 21 21 LEU CB C 42.310 0.2 1 196 21 21 LEU CD1 C 25.391 0.2 2 197 21 21 LEU CD2 C 22.099 0.2 2 198 21 21 LEU CG C 26.357 0.2 1 199 21 21 LEU N N 116.021 0.15 1 200 22 22 ASP H H 6.399 0.008 1 201 22 22 ASP HA H 4.288 0.008 1 202 22 22 ASP HB2 H 2.200 0.008 2 203 22 22 ASP CA C 52.776 0.2 1 204 22 22 ASP CB C 40.180 0.2 1 205 22 22 ASP N N 117.972 0.15 1 206 23 23 HIS H H 8.601 0.008 1 207 23 23 HIS HA H 4.848 0.008 1 208 23 23 HIS HB2 H 3.207 0.008 2 209 23 23 HIS HB3 H 3.109 0.008 2 210 23 23 HIS HD2 H 7.298 0.008 1 211 23 23 HIS CA C 55.800 0.2 1 212 23 23 HIS CB C 27.860 0.2 1 213 23 23 HIS CD2 C 119.640 0.2 1 214 23 23 HIS N N 123.395 0.15 1 215 24 24 SER H H 8.526 0.008 1 216 24 24 SER HA H 4.105 0.008 1 217 24 24 SER HB2 H 3.637 0.008 2 218 24 24 SER CA C 60.870 0.2 1 219 24 24 SER CB C 62.510 0.2 1 220 24 24 SER N N 117.035 0.15 1 221 25 25 HIS H H 7.450 0.008 1 222 25 25 HIS HA H 4.494 0.008 1 223 25 25 HIS HB2 H 2.650 0.008 2 224 25 25 HIS HB3 H 2.429 0.008 2 225 25 25 HIS HD2 H 6.805 0.008 1 226 25 25 HIS CA C 53.900 0.2 1 227 25 25 HIS CB C 28.320 0.2 1 228 25 25 HIS CD2 C 119.623 0.2 1 229 25 25 HIS N N 117.560 0.15 1 230 26 26 GLY H H 6.926 0.008 1 231 26 26 GLY HA2 H 3.587 0.008 2 232 26 26 GLY HA3 H 4.362 0.008 2 233 26 26 GLY CA C 43.730 0.2 1 234 26 26 GLY N N 103.120 0.15 1 235 27 27 LEU H H 8.579 0.008 1 236 27 27 LEU HA H 4.327 0.008 1 237 27 27 LEU HB2 H 1.364 0.008 2 238 27 27 LEU HD1 H 0.754 0.008 2 239 27 27 LEU HD2 H 0.615 0.008 2 240 27 27 LEU HG H 1.406 0.008 1 241 27 27 LEU CA C 54.520 0.2 1 242 27 27 LEU CB C 44.250 0.2 1 243 27 27 LEU CD1 C 24.398 0.2 2 244 27 27 LEU CD2 C 24.036 0.2 2 245 27 27 LEU CG C 26.917 0.2 1 246 27 27 LEU N N 121.940 0.15 1 247 28 28 ALA H H 7.776 0.008 1 248 28 28 ALA HA H 5.231 0.008 1 249 28 28 ALA HB H 1.292 0.008 1 250 28 28 ALA CA C 50.990 0.2 1 251 28 28 ALA CB C 22.580 0.2 1 252 28 28 ALA N N 123.020 0.15 1 253 29 29 ALA H H 9.231 0.008 1 254 29 29 ALA HA H 4.857 0.008 1 255 29 29 ALA HB H 1.311 0.008 1 256 29 29 ALA CA C 50.661 0.2 1 257 29 29 ALA CB C 21.140 0.2 1 258 29 29 ALA N N 125.760 0.15 1 259 30 30 PHE H H 9.083 0.008 1 260 30 30 PHE HA H 3.397 0.008 1 261 30 30 PHE HB2 H 2.994 0.008 2 262 30 30 PHE HB3 H 2.681 0.008 2 263 30 30 PHE HD1 H 6.601 0.008 3 264 30 30 PHE HD2 H 6.601 0.008 3 265 30 30 PHE HE1 H 6.884 0.008 3 266 30 30 PHE HE2 H 6.884 0.008 3 267 30 30 PHE CA C 59.895 0.2 1 268 30 30 PHE CB C 38.810 0.2 1 269 30 30 PHE CD1 C 130.984 0.2 3 270 30 30 PHE CE1 C 130.970 0.2 3 271 30 30 PHE N N 126.590 0.15 1 272 31 31 ARG H H 8.102 0.008 1 273 31 31 ARG HA H 3.941 0.008 1 274 31 31 ARG HB2 H -0.063 0.008 2 275 31 31 ARG HB3 H 0.442 0.008 2 276 31 31 ARG HD2 H 2.646 0.008 2 277 31 31 ARG HD3 H 2.999 0.008 2 278 31 31 ARG HE H 7.120 0.008 1 279 31 31 ARG HG2 H 1.325 0.008 2 280 31 31 ARG CA C 53.120 0.2 1 281 31 31 ARG CB C 31.665 0.2 1 282 31 31 ARG CD C 42.284 0.2 1 283 31 31 ARG CG C 27.076 0.2 1 284 31 31 ARG N N 125.007 0.15 1 285 31 31 ARG NE N 85.237 0.15 1 286 32 32 GLY H H 5.465 0.008 1 287 32 32 GLY HA2 H 3.264 0.008 2 288 32 32 GLY HA3 H 4.670 0.008 2 289 32 32 GLY CA C 45.150 0.2 1 290 32 32 GLY N N 101.400 0.15 1 291 33 33 ARG H H 8.345 0.008 1 292 33 33 ARG HA H 5.158 0.008 1 293 33 33 ARG HB2 H 1.747 0.008 2 294 33 33 ARG HB3 H 2.061 0.008 2 295 33 33 ARG HD2 H 3.326 0.008 2 296 33 33 ARG HE H 7.441 0.008 1 297 33 33 ARG HG2 H 1.912 0.008 2 298 33 33 ARG CA C 54.924 0.2 1 299 33 33 ARG CB C 34.180 0.2 1 300 33 33 ARG CD C 43.390 0.2 1 301 33 33 ARG CG C 28.869 0.2 1 302 33 33 ARG N N 116.822 0.15 1 303 33 33 ARG NE N 84.274 0.15 1 304 34 34 GLY H H 8.549 0.008 1 305 34 34 GLY HA2 H 5.154 0.008 2 306 34 34 GLY HA3 H 3.752 0.008 2 307 34 34 GLY CA C 45.620 0.2 1 308 34 34 GLY N N 107.400 0.15 1 309 35 35 CYS H H 8.803 0.008 1 310 35 35 CYS HA H 5.893 0.008 1 311 35 35 CYS HB2 H 2.720 0.008 2 312 35 35 CYS HB3 H 1.831 0.008 2 313 35 35 CYS CA C 55.420 0.2 1 314 35 35 CYS CB C 30.960 0.2 1 315 35 35 CYS N N 117.781 0.15 1 316 36 36 THR H H 9.033 0.008 1 317 36 36 THR HA H 3.835 0.008 1 318 36 36 THR HB H 4.889 0.008 1 319 36 36 THR HG2 H 1.038 0.008 1 320 36 36 THR CA C 64.160 0.2 1 321 36 36 THR CB C 68.200 0.2 1 322 36 36 THR CG2 C 23.169 0.2 1 323 36 36 THR N N 117.973 0.15 1 324 37 37 VAL H H 7.545 0.008 1 325 37 37 VAL HA H 3.709 0.008 1 326 37 37 VAL HB H 1.820 0.008 1 327 37 37 VAL HG1 H 0.804 0.008 2 328 37 37 VAL HG2 H 0.804 0.008 2 329 37 37 VAL CA C 65.740 0.2 1 330 37 37 VAL CB C 32.410 0.2 1 331 37 37 VAL CG1 C 23.083 0.2 2 332 37 37 VAL CG2 C 20.959 0.2 2 333 37 37 VAL N N 121.706 0.15 1 334 38 38 GLU H H 8.540 0.008 1 335 38 38 GLU HA H 4.264 0.008 1 336 38 38 GLU HB2 H 1.651 0.008 2 337 38 38 GLU HB3 H 1.807 0.008 2 338 38 38 GLU HG2 H 2.066 0.008 2 339 38 38 GLU HG3 H 1.980 0.008 2 340 38 38 GLU CA C 54.260 0.2 1 341 38 38 GLU CB C 30.770 0.2 1 342 38 38 GLU CG C 36.505 0.2 1 343 38 38 GLU N N 119.219 0.15 1 344 39 39 SER H H 8.692 0.008 1 345 39 39 SER HA H 4.035 0.008 1 346 39 39 SER HB2 H 3.087 0.008 2 347 39 39 SER HB3 H 2.854 0.008 2 348 39 39 SER CA C 57.370 0.2 1 349 39 39 SER CB C 63.760 0.2 1 350 39 39 SER N N 118.941 0.15 1 351 40 40 PHE H H 8.302 0.008 1 352 40 40 PHE HA H 4.986 0.008 1 353 40 40 PHE HB2 H 3.111 0.008 2 354 40 40 PHE HB3 H 2.317 0.008 2 355 40 40 PHE HD1 H 7.168 0.008 3 356 40 40 PHE HD2 H 7.168 0.008 3 357 40 40 PHE HE1 H 6.957 0.008 3 358 40 40 PHE HE2 H 6.957 0.008 3 359 40 40 PHE HZ H 7.176 0.008 1 360 40 40 PHE CA C 57.320 0.2 1 361 40 40 PHE CB C 44.292 0.2 1 362 40 40 PHE CD1 C 131.612 0.2 3 363 40 40 PHE CE1 C 130.583 0.2 3 364 40 40 PHE CZ C 129.126 0.2 1 365 40 40 PHE N N 119.300 0.15 1 366 41 41 PRO HA H 3.828 0.008 1 367 41 41 PRO HB2 H 0.667 0.008 2 368 41 41 PRO HB3 H 1.278 0.008 2 369 41 41 PRO HD2 H 4.034 0.008 2 370 41 41 PRO HD3 H 3.786 0.008 2 371 41 41 PRO HG2 H 1.540 0.008 2 372 41 41 PRO HG3 H 0.894 0.008 2 373 41 41 PRO CA C 62.270 0.2 1 374 41 41 PRO CB C 30.790 0.2 1 375 41 41 PRO CD C 50.635 0.2 1 376 41 41 PRO CG C 28.428 0.2 1 377 42 42 LEU H H 7.964 0.008 1 378 42 42 LEU HA H 5.352 0.008 1 379 42 42 LEU HB2 H 1.185 0.008 2 380 42 42 LEU HB3 H 2.540 0.008 2 381 42 42 LEU HD1 H 0.775 0.008 2 382 42 42 LEU HD2 H 0.707 0.008 2 383 42 42 LEU CA C 53.830 0.2 1 384 42 42 LEU CB C 42.380 0.2 1 385 42 42 LEU CD1 C 25.569 0.2 2 386 42 42 LEU CD2 C 25.459 0.2 2 387 42 42 LEU N N 129.948 0.15 1 388 43 43 VAL H H 8.607 0.008 1 389 43 43 VAL HA H 5.296 0.008 1 390 43 43 VAL HB H 2.136 0.008 1 391 43 43 VAL HG1 H 0.815 0.008 2 392 43 43 VAL HG2 H 1.110 0.008 2 393 43 43 VAL CA C 58.040 0.2 1 394 43 43 VAL CB C 35.220 0.2 1 395 43 43 VAL CG1 C 19.012 0.2 2 396 43 43 VAL CG2 C 21.491 0.2 2 397 43 43 VAL N N 117.190 0.15 1 398 44 44 ILE H H 9.056 0.008 1 399 44 44 ILE HA H 4.426 0.008 1 400 44 44 ILE HB H 1.378 0.008 1 401 44 44 ILE HD1 H 0.051 0.008 1 402 44 44 ILE HG12 H 1.171 0.008 2 403 44 44 ILE HG13 H 0.375 0.008 2 404 44 44 ILE HG2 H 0.493 0.008 1 405 44 44 ILE CA C 61.156 0.2 1 406 44 44 ILE CB C 38.544 0.2 1 407 44 44 ILE CD1 C 12.219 0.2 1 408 44 44 ILE CG1 C 27.385 0.2 1 409 44 44 ILE CG2 C 17.747 0.2 1 410 44 44 ILE N N 122.963 0.15 1 411 45 45 ALA H H 8.701 0.008 1 412 45 45 ALA HA H 4.626 0.008 1 413 45 45 ALA HB H -0.318 0.008 1 414 45 45 ALA CA C 51.430 0.2 1 415 45 45 ALA CB C 21.670 0.2 1 416 45 45 ALA N N 126.347 0.15 1 417 46 46 GLY H H 8.486 0.008 1 418 46 46 GLY HA2 H 4.587 0.008 2 419 46 46 GLY HA3 H 4.084 0.008 2 420 46 46 GLY CA C 44.500 0.2 1 421 46 46 GLY N N 108.262 0.15 1 422 47 47 GLU H H 8.938 0.008 1 423 47 47 GLU HA H 4.003 0.008 1 424 47 47 GLU HB2 H 1.810 0.008 2 425 47 47 GLU HB3 H 1.740 0.008 2 426 47 47 GLU CA C 58.820 0.2 1 427 47 47 GLU CB C 29.500 0.2 1 428 47 47 GLU N N 118.010 0.15 1 429 48 48 HIS H H 8.742 0.008 1 430 48 48 HIS HA H 4.704 0.008 1 431 48 48 HIS HB2 H 3.008 0.008 2 432 48 48 HIS HB3 H 3.370 0.008 2 433 48 48 HIS HD2 H 7.213 0.008 1 434 48 48 HIS CA C 55.130 0.2 1 435 48 48 HIS CB C 29.110 0.2 1 436 48 48 HIS CD2 C 120.211 0.2 1 437 48 48 HIS N N 115.306 0.15 1 438 49 49 ASN H H 7.810 0.008 1 439 49 49 ASN HA H 3.878 0.008 1 440 49 49 ASN HB2 H 2.188 0.008 2 441 49 49 ASN HB3 H 3.193 0.008 2 442 49 49 ASN HD21 H 7.835 0.008 2 443 49 49 ASN HD22 H 6.871 0.008 2 444 49 49 ASN CA C 53.876 0.2 1 445 49 49 ASN CB C 36.030 0.2 1 446 49 49 ASN N N 114.919 0.15 1 447 49 49 ASN ND2 N 113.084 0.15 1 448 50 50 ILE H H 7.046 0.008 1 449 50 50 ILE HA H 4.022 0.008 1 450 50 50 ILE HB H 1.471 0.008 1 451 50 50 ILE HD1 H 0.878 0.008 1 452 50 50 ILE HG12 H 1.585 0.008 2 453 50 50 ILE HG13 H 1.006 0.008 2 454 50 50 ILE HG2 H -0.217 0.008 1 455 50 50 ILE CA C 59.430 0.2 1 456 50 50 ILE CB C 41.326 0.2 1 457 50 50 ILE CD1 C 13.726 0.2 1 458 50 50 ILE CG1 C 30.358 0.2 1 459 50 50 ILE CG2 C 16.275 0.2 1 460 50 50 ILE N N 120.995 0.15 1 461 51 51 PRO HA H 5.194 0.008 1 462 51 51 PRO HB2 H 1.261 0.008 2 463 51 51 PRO CA C 60.560 0.2 1 464 51 51 PRO CB C 31.841 0.2 1 465 52 52 TRP H H 9.564 0.008 1 466 52 52 TRP HA H 4.805 0.008 1 467 52 52 TRP HB3 H 2.993 0.008 2 468 52 52 TRP HD1 H 6.728 0.008 1 469 52 52 TRP HE1 H 8.617 0.008 1 470 52 52 TRP HE3 H 6.974 0.008 1 471 52 52 TRP HH2 H 7.016 0.008 1 472 52 52 TRP HZ2 H 7.366 0.008 1 473 52 52 TRP HZ3 H 6.225 0.008 1 474 52 52 TRP CA C 56.550 0.2 1 475 52 52 TRP CB C 32.300 0.2 1 476 52 52 TRP CD1 C 130.410 0.2 1 477 52 52 TRP CE3 C 120.588 0.2 1 478 52 52 TRP CH2 C 123.117 0.2 1 479 52 52 TRP CZ2 C 113.681 0.2 1 480 52 52 TRP CZ3 C 120.777 0.2 1 481 52 52 TRP N N 123.070 0.15 1 482 52 52 TRP NE1 N 129.382 0.15 1 483 53 53 LEU H H 7.227 0.008 1 484 53 53 LEU HA H 4.863 0.008 1 485 53 53 LEU HB2 H 1.728 0.008 2 486 53 53 LEU HB3 H 0.164 0.008 2 487 53 53 LEU HD1 H 0.179 0.008 2 488 53 53 LEU HD2 H 0.495 0.008 2 489 53 53 LEU HG H 0.973 0.008 1 490 53 53 LEU CA C 53.790 0.2 1 491 53 53 LEU CB C 42.250 0.2 1 492 53 53 LEU CD1 C 25.436 0.2 2 493 53 53 LEU CD2 C 27.117 0.2 2 494 53 53 LEU CG C 27.052 0.2 1 495 53 53 LEU N N 124.700 0.15 1 496 54 54 LEU H H 9.021 0.008 1 497 54 54 LEU HA H 4.618 0.008 1 498 54 54 LEU HB2 H 1.476 0.008 2 499 54 54 LEU HB3 H 0.782 0.008 2 500 54 54 LEU HD1 H 0.253 0.008 2 501 54 54 LEU HD2 H 0.500 0.008 2 502 54 54 LEU HG H 1.622 0.008 1 503 54 54 LEU CA C 54.030 0.2 1 504 54 54 LEU CB C 40.360 0.2 1 505 54 54 LEU CD1 C 24.698 0.2 2 506 54 54 LEU CD2 C 22.839 0.2 2 507 54 54 LEU CG C 26.535 0.2 1 508 54 54 LEU N N 126.893 0.15 1 509 55 55 TYR H H 8.884 0.008 1 510 55 55 TYR HA H 4.562 0.008 1 511 55 55 TYR HB2 H 2.764 0.008 2 512 55 55 TYR HB3 H 3.303 0.008 2 513 55 55 TYR HD1 H 7.128 0.008 3 514 55 55 TYR HD2 H 7.128 0.008 3 515 55 55 TYR HE1 H 6.862 0.008 3 516 55 55 TYR HE2 H 6.862 0.008 3 517 55 55 TYR CA C 58.420 0.2 1 518 55 55 TYR CB C 36.180 0.2 1 519 55 55 TYR CD1 C 133.152 0.2 3 520 55 55 TYR CE1 C 117.976 0.2 3 521 55 55 TYR N N 123.430 0.15 1 522 56 56 LEU H H 8.192 0.008 1 523 56 56 LEU HA H 4.530 0.008 1 524 56 56 LEU HB2 H 1.368 0.008 2 525 56 56 LEU HB3 H 0.974 0.008 2 526 56 56 LEU HD1 H 0.708 0.008 2 527 56 56 LEU HD2 H 0.803 0.008 2 528 56 56 LEU CA C 51.720 0.2 1 529 56 56 LEU CB C 43.260 0.2 1 530 56 56 LEU CD1 C 25.367 0.2 2 531 56 56 LEU CD2 C 25.270 0.2 2 532 56 56 LEU N N 130.832 0.15 1 533 57 57 PRO HA H 3.779 0.008 1 534 57 57 PRO HB2 H 1.730 0.008 2 535 57 57 PRO HB3 H 1.566 0.008 2 536 57 57 PRO HD2 H 2.527 0.008 2 537 57 57 PRO HD3 H 3.353 0.008 2 538 57 57 PRO HG2 H 1.618 0.008 2 539 57 57 PRO HG3 H 1.844 0.008 2 540 57 57 PRO CA C 62.240 0.2 1 541 57 57 PRO CB C 31.130 0.2 1 542 57 57 PRO CD C 49.606 0.2 1 543 57 57 PRO CG C 27.418 0.2 1 544 58 58 GLY H H 8.908 0.008 1 545 58 58 GLY HA2 H 4.027 0.008 2 546 58 58 GLY HA3 H 3.433 0.008 2 547 58 58 GLY CA C 44.860 0.2 1 548 58 58 GLY N N 112.351 0.15 1 549 59 59 LYS H H 7.214 0.008 1 550 59 59 LYS HA H 4.386 0.008 1 551 59 59 LYS HB2 H 1.550 0.008 2 552 59 59 LYS HB3 H 1.515 0.008 2 553 59 59 LYS HD2 H 1.481 0.008 2 554 59 59 LYS HD3 H 1.575 0.008 2 555 59 59 LYS HE2 H 2.895 0.008 2 556 59 59 LYS HE3 H 2.837 0.008 2 557 59 59 LYS HG2 H 1.144 0.008 2 558 59 59 LYS HG3 H 1.251 0.008 2 559 59 59 LYS CA C 53.760 0.2 1 560 59 59 LYS CB C 34.590 0.2 1 561 59 59 LYS CD C 28.483 0.2 1 562 59 59 LYS CE C 42.284 0.2 1 563 59 59 LYS CG C 24.985 0.2 1 564 59 59 LYS N N 121.458 0.15 1 565 60 60 GLY H H 8.312 0.008 1 566 60 60 GLY HA2 H 3.379 0.008 2 567 60 60 GLY HA3 H 3.229 0.008 2 568 60 60 GLY CA C 45.350 0.2 1 569 60 60 GLY N N 103.990 0.15 1 570 61 61 HIS H H 7.880 0.008 1 571 61 61 HIS HA H 4.868 0.008 1 572 61 61 HIS HB2 H 2.694 0.008 2 573 61 61 HIS HB3 H 3.270 0.008 2 574 61 61 HIS HD2 H 6.873 0.008 1 575 61 61 HIS CA C 53.920 0.2 1 576 61 61 HIS CB C 33.020 0.2 1 577 61 61 HIS CD2 C 120.370 0.2 1 578 61 61 HIS N N 121.221 0.15 1 579 62 62 CYS H H 8.760 0.008 1 580 62 62 CYS HA H 4.248 0.008 1 581 62 62 CYS HB2 H 2.564 0.008 2 582 62 62 CYS HB3 H 3.328 0.008 2 583 62 62 CYS CA C 61.730 0.2 1 584 62 62 CYS CB C 26.560 0.2 1 585 62 62 CYS N N 121.842 0.15 1 586 63 63 VAL H H 8.109 0.008 1 587 63 63 VAL HA H 4.869 0.008 1 588 63 63 VAL HB H 1.974 0.008 1 589 63 63 VAL HG1 H 1.123 0.008 2 590 63 63 VAL HG2 H 1.229 0.008 2 591 63 63 VAL CA C 62.210 0.2 1 592 63 63 VAL CB C 34.780 0.2 1 593 63 63 VAL CG1 C 22.336 0.2 2 594 63 63 VAL CG2 C 22.267 0.2 2 595 63 63 VAL N N 127.029 0.15 1 596 64 64 THR H H 8.453 0.008 1 597 64 64 THR HA H 5.349 0.008 1 598 64 64 THR HB H 4.465 0.008 1 599 64 64 THR HG2 H 1.358 0.008 1 600 64 64 THR CA C 61.100 0.2 1 601 64 64 THR CB C 70.790 0.2 1 602 64 64 THR CG2 C 22.252 0.2 1 603 64 64 THR N N 116.830 0.15 1 604 65 65 GLY H H 8.663 0.008 1 605 65 65 GLY HA2 H 4.085 0.008 2 606 65 65 GLY HA3 H 3.480 0.008 2 607 65 65 GLY CA C 46.570 0.2 1 608 65 65 GLY N N 107.680 0.15 1 609 66 66 GLU H H 8.574 0.008 1 610 66 66 GLU HA H 5.150 0.008 1 611 66 66 GLU HB2 H 2.337 0.008 2 612 66 66 GLU HB3 H 2.397 0.008 2 613 66 66 GLU CA C 54.450 0.2 1 614 66 66 GLU CB C 37.328 0.2 1 615 66 66 GLU N N 120.921 0.15 1 616 67 67 ILE H H 8.623 0.008 1 617 67 67 ILE HA H 5.149 0.008 1 618 67 67 ILE HB H 1.044 0.008 1 619 67 67 ILE HD1 H 0.702 0.008 1 620 67 67 ILE HG12 H 1.537 0.008 2 621 67 67 ILE HG13 H 1.027 0.008 2 622 67 67 ILE HG2 H 0.817 0.008 1 623 67 67 ILE CA C 60.180 0.2 1 624 67 67 ILE CB C 40.210 0.2 1 625 67 67 ILE CD1 C 14.735 0.2 1 626 67 67 ILE CG1 C 28.425 0.2 1 627 67 67 ILE CG2 C 17.906 0.2 1 628 67 67 ILE N N 121.340 0.15 1 629 68 68 TYR H H 9.196 0.008 1 630 68 68 TYR HA H 5.001 0.008 1 631 68 68 TYR HB2 H 2.557 0.008 2 632 68 68 TYR HB3 H 2.439 0.008 2 633 68 68 TYR HD1 H 6.768 0.008 3 634 68 68 TYR HD2 H 6.768 0.008 3 635 68 68 TYR HE1 H 6.983 0.008 3 636 68 68 TYR HE2 H 6.983 0.008 3 637 68 68 TYR CA C 56.270 0.2 1 638 68 68 TYR CB C 41.480 0.2 1 639 68 68 TYR CD1 C 132.098 0.2 3 640 68 68 TYR CE1 C 118.458 0.2 3 641 68 68 TYR N N 123.650 0.15 1 642 69 69 GLU H H 9.302 0.008 1 643 69 69 GLU HA H 5.066 0.008 1 644 69 69 GLU HB2 H 1.929 0.008 2 645 69 69 GLU HB3 H 1.849 0.008 2 646 69 69 GLU HG2 H 1.926 0.008 2 647 69 69 GLU HG3 H 2.038 0.008 2 648 69 69 GLU CA C 55.180 0.2 1 649 69 69 GLU CB C 31.420 0.2 1 650 69 69 GLU CG C 35.953 0.2 1 651 69 69 GLU N N 124.090 0.15 1 652 70 70 VAL H H 8.908 0.008 1 653 70 70 VAL HA H 5.556 0.008 1 654 70 70 VAL HB H 2.314 0.008 1 655 70 70 VAL HG1 H 0.858 0.008 2 656 70 70 VAL HG2 H 0.724 0.008 2 657 70 70 VAL CA C 57.780 0.2 1 658 70 70 VAL CB C 35.400 0.2 1 659 70 70 VAL CG1 C 22.114 0.2 2 660 70 70 VAL CG2 C 19.284 0.2 2 661 70 70 VAL N N 119.540 0.15 1 662 71 71 ASP H H 7.939 0.008 1 663 71 71 ASP HA H 4.909 0.008 1 664 71 71 ASP HB2 H 2.708 0.008 2 665 71 71 ASP HB3 H 3.266 0.008 2 666 71 71 ASP CA C 51.240 0.2 1 667 71 71 ASP CB C 42.210 0.2 1 668 71 71 ASP N N 120.720 0.15 1 669 72 72 GLU H H 8.364 0.008 1 670 72 72 GLU HA H 3.869 0.008 1 671 72 72 GLU HB2 H 1.984 0.008 2 672 72 72 GLU HG2 H 2.294 0.008 2 673 72 72 GLU CA C 59.775 0.2 1 674 72 72 GLU CB C 29.140 0.2 1 675 72 72 GLU CG C 36.654 0.2 1 676 72 72 GLU N N 117.910 0.15 1 677 73 73 GLN H H 7.960 0.008 1 678 73 73 GLN HA H 3.899 0.008 1 679 73 73 GLN HB2 H 2.082 0.008 2 680 73 73 GLN HE21 H 7.363 0.008 2 681 73 73 GLN HE22 H 6.656 0.008 2 682 73 73 GLN HG2 H 2.396 0.008 2 683 73 73 GLN CA C 59.570 0.2 1 684 73 73 GLN CB C 27.810 0.2 1 685 73 73 GLN CG C 33.354 0.2 1 686 73 73 GLN N N 119.617 0.15 1 687 73 73 GLN NE2 N 111.729 0.15 1 688 74 74 MET H H 8.489 0.008 1 689 74 74 MET HA H 4.766 0.008 1 690 74 74 MET HB2 H 2.251 0.008 2 691 74 74 MET HB3 H 2.061 0.008 2 692 74 74 MET HE H 1.691 0.008 1 693 74 74 MET HG2 H 2.550 0.008 2 694 74 74 MET CA C 56.790 0.2 1 695 74 74 MET CB C 31.900 0.2 1 696 74 74 MET CE C 17.774 0.2 1 697 74 74 MET CG C 32.505 0.2 1 698 74 74 MET N N 121.800 0.15 1 699 75 75 LEU H H 8.162 0.008 1 700 75 75 LEU HA H 3.897 0.008 1 701 75 75 LEU HB2 H 1.438 0.008 2 702 75 75 LEU HB3 H 1.542 0.008 2 703 75 75 LEU HD1 H 0.492 0.008 2 704 75 75 LEU HD2 H 0.546 0.008 2 705 75 75 LEU HG H 0.724 0.008 1 706 75 75 LEU CA C 58.230 0.2 1 707 75 75 LEU CB C 42.160 0.2 1 708 75 75 LEU CD1 C 24.936 0.2 2 709 75 75 LEU CD2 C 24.517 0.2 2 710 75 75 LEU CG C 19.262 0.2 1 711 75 75 LEU N N 120.230 0.15 1 712 76 76 ARG H H 7.824 0.008 1 713 76 76 ARG HA H 3.952 0.008 1 714 76 76 ARG HB2 H 1.912 0.008 2 715 76 76 ARG HB3 H 1.885 0.008 2 716 76 76 ARG HD2 H 3.156 0.008 2 717 76 76 ARG HD3 H 3.188 0.008 2 718 76 76 ARG HE H 7.408 0.008 1 719 76 76 ARG HG2 H 1.626 0.008 2 720 76 76 ARG HG3 H 1.767 0.008 2 721 76 76 ARG CA C 59.270 0.2 1 722 76 76 ARG CB C 29.930 0.2 1 723 76 76 ARG CD C 43.499 0.2 1 724 76 76 ARG CG C 27.852 0.2 1 725 76 76 ARG N N 116.540 0.15 1 726 76 76 ARG NE N 85.111 0.15 1 727 77 77 PHE H H 8.137 0.008 1 728 77 77 PHE HA H 4.085 0.008 1 729 77 77 PHE HB2 H 3.265 0.008 2 730 77 77 PHE HB3 H 3.310 0.008 2 731 77 77 PHE HD1 H 6.919 0.008 3 732 77 77 PHE HD2 H 6.919 0.008 3 733 77 77 PHE HE1 H 6.598 0.008 3 734 77 77 PHE HE2 H 6.598 0.008 3 735 77 77 PHE CA C 61.980 0.2 1 736 77 77 PHE CB C 38.530 0.2 1 737 77 77 PHE CD1 C 131.757 0.2 3 738 77 77 PHE CE1 C 130.268 0.2 3 739 77 77 PHE N N 120.650 0.15 1 740 78 78 LEU H H 9.071 0.008 1 741 78 78 LEU HA H 3.629 0.008 1 742 78 78 LEU HB2 H 2.147 0.008 2 743 78 78 LEU HB3 H 1.179 0.008 2 744 78 78 LEU HD1 H 0.665 0.008 2 745 78 78 LEU HD2 H 0.477 0.008 2 746 78 78 LEU HG H 1.829 0.008 1 747 78 78 LEU CA C 57.730 0.2 1 748 78 78 LEU CB C 41.420 0.2 1 749 78 78 LEU CD1 C 26.627 0.2 2 750 78 78 LEU CD2 C 22.293 0.2 2 751 78 78 LEU CG C 26.837 0.2 1 752 78 78 LEU N N 122.360 0.15 1 753 79 79 ASP H H 8.506 0.008 1 754 79 79 ASP HA H 4.320 0.008 1 755 79 79 ASP HB2 H 2.845 0.008 2 756 79 79 ASP HB3 H 2.577 0.008 2 757 79 79 ASP CA C 57.190 0.2 1 758 79 79 ASP CB C 39.420 0.2 1 759 79 79 ASP N N 120.070 0.15 1 760 80 80 ASP H H 7.154 0.008 1 761 80 80 ASP HA H 4.501 0.008 1 762 80 80 ASP HB2 H 2.596 0.008 2 763 80 80 ASP HB3 H 2.515 0.008 2 764 80 80 ASP CA C 56.700 0.2 1 765 80 80 ASP CB C 40.660 0.2 1 766 80 80 ASP N N 118.890 0.15 1 767 81 81 PHE H H 8.791 0.008 1 768 81 81 PHE HA H 3.659 0.008 1 769 81 81 PHE HB2 H 2.280 0.008 2 770 81 81 PHE HB3 H 2.580 0.008 2 771 81 81 PHE HD1 H 6.841 0.008 3 772 81 81 PHE HD2 H 6.841 0.008 3 773 81 81 PHE CA C 61.640 0.2 1 774 81 81 PHE CB C 40.210 0.2 1 775 81 81 PHE CD1 C 131.487 0.2 3 776 81 81 PHE N N 125.745 0.15 1 777 82 82 GLU H H 8.209 0.008 1 778 82 82 GLU HA H 3.956 0.008 1 779 82 82 GLU HB2 H 1.683 0.008 2 780 82 82 GLU HG3 H 1.304 0.008 2 781 82 82 GLU CA C 55.060 0.2 1 782 82 82 GLU CB C 28.910 0.2 1 783 82 82 GLU CG C 29.093 0.2 1 784 82 82 GLU N N 115.707 0.15 1 785 83 83 ASP H H 7.615 0.008 1 786 83 83 ASP HA H 4.236 0.008 1 787 83 83 ASP HB2 H 2.256 0.008 2 788 83 83 ASP HB3 H 3.192 0.008 2 789 83 83 ASP CA C 54.370 0.2 1 790 83 83 ASP CB C 39.400 0.2 1 791 83 83 ASP N N 116.517 0.15 1 792 84 84 CYS H H 8.361 0.008 1 793 84 84 CYS HA H 5.522 0.008 1 794 84 84 CYS HB2 H 2.651 0.008 2 795 84 84 CYS HB3 H 3.050 0.008 2 796 84 84 CYS CA C 56.617 0.2 1 797 84 84 CYS CB C 27.651 0.2 1 798 84 84 CYS N N 119.420 0.15 1 799 85 85 PRO HA H 5.704 0.008 1 800 85 85 PRO HB2 H 2.408 0.008 2 801 85 85 PRO HB3 H 2.173 0.008 2 802 85 85 PRO HD2 H 3.479 0.008 2 803 85 85 PRO HD3 H 3.519 0.008 2 804 85 85 PRO HG2 H 1.968 0.008 2 805 85 85 PRO HG3 H 1.658 0.008 2 806 85 85 PRO CA C 64.355 0.2 1 807 85 85 PRO CB C 33.190 0.2 1 808 85 85 PRO CD C 49.372 0.2 1 809 85 85 PRO CG C 24.186 0.2 1 810 86 86 SER H H 8.389 0.008 1 811 86 86 SER HA H 4.175 0.008 1 812 86 86 SER HB2 H 3.828 0.008 2 813 86 86 SER CA C 62.130 0.2 1 814 86 86 SER CB C 63.080 0.2 1 815 86 86 SER N N 122.195 0.15 1 816 87 87 MET H H 8.576 0.008 1 817 87 87 MET HA H 4.475 0.008 1 818 87 87 MET HB2 H 2.393 0.008 2 819 87 87 MET HB3 H 2.586 0.008 2 820 87 87 MET HE H 2.091 0.008 1 821 87 87 MET HG3 H 2.841 0.008 2 822 87 87 MET CA C 57.520 0.2 1 823 87 87 MET CB C 33.210 0.2 1 824 87 87 MET CE C 17.734 0.2 1 825 87 87 MET CG C 32.972 0.2 1 826 87 87 MET N N 121.299 0.15 1 827 88 88 TYR H H 6.778 0.008 1 828 88 88 TYR HA H 5.023 0.008 1 829 88 88 TYR HB2 H 2.671 0.008 2 830 88 88 TYR HB3 H 3.212 0.008 2 831 88 88 TYR HD1 H 7.250 0.008 3 832 88 88 TYR HD2 H 7.250 0.008 3 833 88 88 TYR HE1 H 6.495 0.008 3 834 88 88 TYR HE2 H 6.495 0.008 3 835 88 88 TYR CA C 56.300 0.2 1 836 88 88 TYR CB C 42.530 0.2 1 837 88 88 TYR CD1 C 133.576 0.2 3 838 88 88 TYR CE1 C 117.690 0.2 3 839 88 88 TYR N N 113.420 0.15 1 840 89 89 GLN H H 9.567 0.008 1 841 89 89 GLN HA H 4.857 0.008 1 842 89 89 GLN HB2 H 1.867 0.008 2 843 89 89 GLN HB3 H 2.014 0.008 2 844 89 89 GLN HE21 H 7.250 0.008 2 845 89 89 GLN HE22 H 6.362 0.008 2 846 89 89 GLN HG2 H 2.415 0.008 2 847 89 89 GLN HG3 H 2.366 0.008 2 848 89 89 GLN CA C 55.870 0.2 1 849 89 89 GLN CB C 30.430 0.2 1 850 89 89 GLN CG C 35.078 0.2 1 851 89 89 GLN N N 115.440 0.15 1 852 89 89 GLN NE2 N 112.016 0.15 1 853 90 90 ARG H H 8.772 0.008 1 854 90 90 ARG HA H 4.499 0.008 1 855 90 90 ARG HB2 H 1.396 0.008 2 856 90 90 ARG HB3 H 1.659 0.008 2 857 90 90 ARG HD2 H 2.564 0.008 2 858 90 90 ARG HD3 H 2.123 0.008 2 859 90 90 ARG HE H 9.717 0.008 1 860 90 90 ARG HG2 H 0.633 0.008 2 861 90 90 ARG HG3 H 1.169 0.008 2 862 90 90 ARG CA C 56.620 0.2 1 863 90 90 ARG CB C 29.020 0.2 1 864 90 90 ARG CD C 41.536 0.2 1 865 90 90 ARG CG C 26.454 0.2 1 866 90 90 ARG N N 123.860 0.15 1 867 90 90 ARG NE N 81.159 0.15 1 868 91 91 THR H H 9.217 0.008 1 869 91 91 THR HA H 4.518 0.008 1 870 91 91 THR HB H 3.909 0.008 1 871 91 91 THR HG2 H 0.840 0.008 1 872 91 91 THR CA C 60.570 0.2 1 873 91 91 THR CB C 71.050 0.2 1 874 91 91 THR CG2 C 21.232 0.2 1 875 91 91 THR N N 125.064 0.15 1 876 92 92 ALA H H 8.655 0.008 1 877 92 92 ALA HA H 5.041 0.008 1 878 92 92 ALA HB H 1.045 0.008 1 879 92 92 ALA CA C 51.320 0.2 1 880 92 92 ALA CB C 19.480 0.2 1 881 92 92 ALA N N 126.963 0.15 1 882 93 93 LEU H H 9.005 0.008 1 883 93 93 LEU HA H 4.720 0.008 1 884 93 93 LEU HB2 H 1.448 0.008 2 885 93 93 LEU HB3 H 1.600 0.008 2 886 93 93 LEU HD1 H 0.831 0.008 2 887 93 93 LEU HD2 H 1.119 0.008 2 888 93 93 LEU HG H 0.416 0.008 1 889 93 93 LEU CA C 53.750 0.2 1 890 93 93 LEU CB C 45.340 0.2 1 891 93 93 LEU CD1 C 25.119 0.2 2 892 93 93 LEU CD2 C 23.348 0.2 2 893 93 93 LEU CG C 24.897 0.2 1 894 93 93 LEU N N 122.440 0.15 1 895 94 94 GLN H H 8.360 0.008 1 896 94 94 GLN HA H 4.229 0.008 1 897 94 94 GLN HB2 H 1.831 0.008 2 898 94 94 GLN HE21 H 7.303 0.008 2 899 94 94 GLN HE22 H 6.599 0.008 2 900 94 94 GLN HG2 H 2.214 0.008 2 901 94 94 GLN CA C 56.040 0.2 1 902 94 94 GLN CB C 28.780 0.2 1 903 94 94 GLN CG C 33.296 0.2 1 904 94 94 GLN N N 119.357 0.15 1 905 94 94 GLN NE2 N 109.450 0.15 1 906 95 95 VAL H H 8.612 0.008 1 907 95 95 VAL HA H 4.013 0.008 1 908 95 95 VAL HB H 1.812 0.008 1 909 95 95 VAL HG1 H 0.301 0.008 2 910 95 95 VAL HG2 H 0.115 0.008 2 911 95 95 VAL CA C 61.440 0.2 1 912 95 95 VAL CB C 35.110 0.2 1 913 95 95 VAL CG1 C 21.270 0.2 2 914 95 95 VAL CG2 C 21.212 0.2 2 915 95 95 VAL N N 126.928 0.15 1 916 96 96 GLN H H 9.222 0.008 1 917 96 96 GLN HA H 4.279 0.008 1 918 96 96 GLN HB2 H 2.186 0.008 2 919 96 96 GLN HB3 H 1.821 0.008 2 920 96 96 GLN HE21 H 7.304 0.008 2 921 96 96 GLN HE22 H 6.625 0.008 2 922 96 96 GLN HG2 H 2.282 0.008 2 923 96 96 GLN HG3 H 1.990 0.008 2 924 96 96 GLN CA C 55.150 0.2 1 925 96 96 GLN CB C 29.100 0.2 1 926 96 96 GLN CG C 33.368 0.2 1 927 96 96 GLN N N 128.360 0.15 1 928 96 96 GLN NE2 N 110.915 0.15 1 929 97 97 VAL H H 8.233 0.008 1 930 97 97 VAL HA H 3.674 0.008 1 931 97 97 VAL HB H 1.929 0.008 1 932 97 97 VAL HG1 H 0.901 0.008 2 933 97 97 VAL HG2 H 0.569 0.008 2 934 97 97 VAL CA C 64.040 0.2 1 935 97 97 VAL CB C 31.920 0.2 1 936 97 97 VAL CG1 C 22.891 0.2 2 937 97 97 VAL CG2 C 22.051 0.2 2 938 97 97 VAL N N 128.120 0.15 1 939 98 98 LEU H H 8.880 0.008 1 940 98 98 LEU HA H 4.472 0.008 1 941 98 98 LEU HB2 H 1.505 0.008 2 942 98 98 LEU HB3 H 1.384 0.008 2 943 98 98 LEU HD2 H 0.782 0.008 2 944 98 98 LEU HG H 1.741 0.008 1 945 98 98 LEU CA C 55.641 0.2 1 946 98 98 LEU CB C 42.510 0.2 1 947 98 98 LEU CD2 C 22.136 0.2 2 948 98 98 LEU CG C 34.310 0.2 1 949 98 98 LEU N N 128.877 0.15 1 950 99 99 GLU H H 7.682 0.008 1 951 99 99 GLU HA H 4.403 0.008 1 952 99 99 GLU HB2 H 2.034 0.008 2 953 99 99 GLU HB3 H 1.945 0.008 2 954 99 99 GLU HG2 H 2.256 0.008 2 955 99 99 GLU HG3 H 2.163 0.008 2 956 99 99 GLU CA C 56.310 0.2 1 957 99 99 GLU CB C 32.790 0.2 1 958 99 99 GLU CG C 35.741 0.2 1 959 99 99 GLU N N 118.210 0.15 1 960 100 100 TRP H H 8.883 0.008 1 961 100 100 TRP HA H 5.205 0.008 1 962 100 100 TRP HB2 H 3.013 0.008 2 963 100 100 TRP HB3 H 2.849 0.008 2 964 100 100 TRP HD1 H 6.902 0.008 1 965 100 100 TRP HE1 H 9.157 0.008 1 966 100 100 TRP HE3 H 7.291 0.008 1 967 100 100 TRP HH2 H 6.428 0.008 1 968 100 100 TRP HZ2 H 7.371 0.008 1 969 100 100 TRP HZ3 H 6.396 0.008 1 970 100 100 TRP CA C 55.982 0.2 1 971 100 100 TRP CB C 32.430 0.2 1 972 100 100 TRP CD1 C 127.532 0.2 1 973 100 100 TRP CE3 C 120.938 0.2 1 974 100 100 TRP CH2 C 122.645 0.2 1 975 100 100 TRP CZ2 C 114.552 0.2 1 976 100 100 TRP CZ3 C 120.483 0.2 1 977 100 100 TRP N N 126.421 0.15 1 978 100 100 TRP NE1 N 128.299 0.15 1 979 101 101 GLU H H 8.116 0.008 1 980 101 101 GLU HA H 4.462 0.008 1 981 101 101 GLU HB2 H 1.762 0.008 2 982 101 101 GLU HB3 H 1.469 0.008 2 983 101 101 GLU HG3 H 1.970 0.008 2 984 101 101 GLU CA C 55.050 0.2 1 985 101 101 GLU CB C 30.950 0.2 1 986 101 101 GLU CG C 35.825 0.2 1 987 101 101 GLU N N 128.535 0.15 1 988 102 102 GLY H H 7.614 0.008 1 989 102 102 GLY HA2 H 3.853 0.008 2 990 102 102 GLY HA3 H 3.905 0.008 2 991 102 102 GLY CA C 44.440 0.2 1 992 102 102 GLY N N 108.953 0.15 1 993 103 103 ASP H H 8.261 0.008 1 994 103 103 ASP HA H 4.641 0.008 1 995 103 103 ASP HB2 H 2.630 0.008 2 996 103 103 ASP HB3 H 2.680 0.008 2 997 103 103 ASP CA C 54.530 0.2 1 998 103 103 ASP CB C 41.690 0.2 1 999 103 103 ASP N N 118.730 0.15 1 1000 104 104 GLY H H 8.526 0.008 1 1001 104 104 GLY HA2 H 3.719 0.008 2 1002 104 104 GLY HA3 H 3.892 0.008 2 1003 104 104 GLY CA C 45.960 0.2 1 1004 104 104 GLY N N 109.230 0.15 1 1005 105 105 ASP H H 7.806 0.008 1 1006 105 105 ASP HA H 3.381 0.008 1 1007 105 105 ASP HB2 H 2.472 0.008 2 1008 105 105 ASP HB3 H 2.388 0.008 2 1009 105 105 ASP CA C 51.020 0.2 1 1010 105 105 ASP CB C 41.406 0.2 1 1011 105 105 ASP N N 119.739 0.15 1 1012 106 106 PRO HA H 4.065 0.008 1 1013 106 106 PRO HB2 H 1.444 0.008 2 1014 106 106 PRO HB3 H 1.191 0.008 2 1015 106 106 PRO HD2 H 2.591 0.008 2 1016 106 106 PRO HD3 H 1.821 0.008 2 1017 106 106 PRO HG2 H 1.097 0.008 2 1018 106 106 PRO HG3 H 0.366 0.008 2 1019 106 106 PRO CA C 62.970 0.2 1 1020 106 106 PRO CB C 31.660 0.2 1 1021 106 106 PRO CD C 49.081 0.2 1 1022 106 106 PRO CG C 25.711 0.2 1 1023 107 107 GLY H H 7.863 0.008 1 1024 107 107 GLY HA2 H 3.401 0.008 2 1025 107 107 GLY HA3 H 4.103 0.008 2 1026 107 107 GLY CA C 44.170 0.2 1 1027 107 107 GLY N N 109.610 0.15 1 1028 108 108 ASP H H 8.171 0.008 1 1029 108 108 ASP HA H 4.283 0.008 1 1030 108 108 ASP HB2 H 2.579 0.008 2 1031 108 108 ASP CA C 56.430 0.2 1 1032 108 108 ASP CB C 41.490 0.2 1 1033 108 108 ASP N N 119.264 0.15 1 1034 109 109 SER H H 7.560 0.008 1 1035 109 109 SER HA H 5.188 0.008 1 1036 109 109 SER HB2 H 3.587 0.008 2 1037 109 109 SER HB3 H 3.404 0.008 2 1038 109 109 SER CA C 56.740 0.2 1 1039 109 109 SER CB C 65.780 0.2 1 1040 109 109 SER N N 110.810 0.15 1 1041 110 110 VAL H H 8.932 0.008 1 1042 110 110 VAL HA H 4.262 0.008 1 1043 110 110 VAL HB H 1.525 0.008 1 1044 110 110 VAL HG1 H 0.441 0.008 2 1045 110 110 VAL HG2 H 0.532 0.008 2 1046 110 110 VAL CA C 59.470 0.2 1 1047 110 110 VAL CB C 35.400 0.2 1 1048 110 110 VAL CG1 C 20.241 0.2 2 1049 110 110 VAL CG2 C 20.656 0.2 2 1050 110 110 VAL N N 118.530 0.15 1 1051 111 111 GLN H H 8.468 0.008 1 1052 111 111 GLN HA H 4.422 0.008 1 1053 111 111 GLN HB2 H 1.807 0.008 2 1054 111 111 GLN HB3 H 1.841 0.008 2 1055 111 111 GLN HE21 H 7.363 0.008 2 1056 111 111 GLN HE22 H 6.680 0.008 2 1057 111 111 GLN HG2 H 1.873 0.008 2 1058 111 111 GLN HG3 H 1.904 0.008 2 1059 111 111 GLN CA C 55.960 0.2 1 1060 111 111 GLN CB C 29.470 0.2 1 1061 111 111 GLN CG C 34.336 0.2 1 1062 111 111 GLN N N 127.378 0.15 1 1063 111 111 GLN NE2 N 111.192 0.15 1 1064 112 112 CYS H H 8.785 0.008 1 1065 112 112 CYS HA H 4.782 0.008 1 1066 112 112 CYS HB2 H 2.348 0.008 2 1067 112 112 CYS HB3 H 2.633 0.008 2 1068 112 112 CYS CA C 57.100 0.2 1 1069 112 112 CYS CB C 33.700 0.2 1 1070 112 112 CYS N N 122.300 0.15 1 1071 113 113 PHE H H 8.838 0.008 1 1072 113 113 PHE HA H 5.154 0.008 1 1073 113 113 PHE HB2 H 2.792 0.008 2 1074 113 113 PHE HB3 H 2.567 0.008 2 1075 113 113 PHE HD1 H 7.034 0.008 3 1076 113 113 PHE HD2 H 7.034 0.008 3 1077 113 113 PHE HE1 H 7.394 0.008 3 1078 113 113 PHE HE2 H 7.394 0.008 3 1079 113 113 PHE CA C 58.650 0.2 1 1080 113 113 PHE CB C 40.210 0.2 1 1081 113 113 PHE CD1 C 130.530 0.2 3 1082 113 113 PHE CE1 C 132.554 0.2 3 1083 113 113 PHE N N 118.974 0.15 1 1084 114 114 VAL H H 9.079 0.008 1 1085 114 114 VAL HA H 4.472 0.008 1 1086 114 114 VAL HB H 1.858 0.008 1 1087 114 114 VAL HG1 H 1.119 0.008 2 1088 114 114 VAL HG2 H 1.065 0.008 2 1089 114 114 VAL CA C 60.650 0.2 1 1090 114 114 VAL CB C 35.970 0.2 1 1091 114 114 VAL CG1 C 23.349 0.2 2 1092 114 114 VAL CG2 C 22.052 0.2 2 1093 114 114 VAL N N 121.660 0.15 1 1094 115 115 TYR H H 9.672 0.008 1 1095 115 115 TYR HA H 4.988 0.008 1 1096 115 115 TYR HB2 H 2.325 0.008 2 1097 115 115 TYR HB3 H 2.399 0.008 2 1098 115 115 TYR HD1 H 6.807 0.008 3 1099 115 115 TYR HD2 H 6.807 0.008 3 1100 115 115 TYR HE1 H 6.622 0.008 3 1101 115 115 TYR HE2 H 6.622 0.008 3 1102 115 115 TYR CA C 59.240 0.2 1 1103 115 115 TYR CB C 36.925 0.2 1 1104 115 115 TYR CD1 C 132.481 0.2 3 1105 115 115 TYR CE1 C 116.851 0.2 3 1106 115 115 TYR N N 127.830 0.15 1 1107 116 116 THR H H 9.061 0.008 1 1108 116 116 THR HA H 5.435 0.008 1 1109 116 116 THR HB H 4.293 0.008 1 1110 116 116 THR HG2 H 0.962 0.008 1 1111 116 116 THR CA C 60.130 0.2 1 1112 116 116 THR CB C 71.910 0.2 1 1113 116 116 THR CG2 C 22.070 0.2 1 1114 116 116 THR N N 119.130 0.15 1 1115 117 117 THR H H 8.707 0.008 1 1116 117 117 THR HA H 5.561 0.008 1 1117 117 117 THR HB H 4.447 0.008 1 1118 117 117 THR HG2 H 1.467 0.008 1 1119 117 117 THR CA C 60.160 0.2 1 1120 117 117 THR CB C 70.170 0.2 1 1121 117 117 THR CG2 C 22.576 0.2 1 1122 117 117 THR N N 111.190 0.15 1 1123 118 118 ALA H H 9.257 0.008 1 1124 118 118 ALA HA H 5.033 0.008 1 1125 118 118 ALA HB H 1.519 0.008 1 1126 118 118 ALA CA C 51.550 0.2 1 1127 118 118 ALA CB C 20.050 0.2 1 1128 118 118 ALA N N 132.010 0.15 1 1129 119 119 THR H H 8.628 0.008 1 1130 119 119 THR HA H 4.143 0.008 1 1131 119 119 THR HB H 4.259 0.008 1 1132 119 119 THR HG2 H 0.925 0.008 1 1133 119 119 THR CA C 60.090 0.2 1 1134 119 119 THR CB C 68.056 0.2 1 1135 119 119 THR CG2 C 21.676 0.2 1 1136 119 119 THR N N 114.350 0.15 1 1137 120 120 TYR H H 6.281 0.008 1 1138 120 120 TYR HA H 3.594 0.008 1 1139 120 120 TYR HB2 H 2.539 0.008 2 1140 120 120 TYR HB3 H 2.595 0.008 2 1141 120 120 TYR HD1 H 6.804 0.008 3 1142 120 120 TYR HD2 H 6.804 0.008 3 1143 120 120 TYR CA C 53.530 0.2 1 1144 120 120 TYR CB C 40.072 0.2 1 1145 120 120 TYR CD1 C 134.234 0.2 3 1146 120 120 TYR N N 117.205 0.15 1 1147 121 121 ALA HA H 5.030 0.008 1 1148 121 121 ALA CA C 51.536 0.2 1 1149 122 122 PRO HA H 4.059 0.008 1 1150 122 122 PRO HB2 H 1.889 0.008 2 1151 122 122 PRO HB3 H 2.303 0.008 2 1152 122 122 PRO HD2 H 3.614 0.008 2 1153 122 122 PRO HG2 H 1.918 0.008 2 1154 122 122 PRO HG3 H 2.048 0.008 2 1155 122 122 PRO CA C 65.435 0.2 1 1156 122 122 PRO CB C 31.680 0.2 1 1157 122 122 PRO CD C 50.046 0.2 1 1158 122 122 PRO CG C 27.724 0.2 1 1159 123 123 GLU H H 9.336 0.008 1 1160 123 123 GLU HA H 4.169 0.008 1 1161 123 123 GLU HB2 H 2.173 0.008 2 1162 123 123 GLU HG2 H 2.409 0.008 2 1163 123 123 GLU HG3 H 2.364 0.008 2 1164 123 123 GLU CA C 59.100 0.2 1 1165 123 123 GLU CB C 27.940 0.2 1 1166 123 123 GLU CG C 36.531 0.2 1 1167 123 123 GLU N N 115.528 0.15 1 1168 124 124 TRP H H 8.560 0.008 1 1169 124 124 TRP HA H 4.671 0.008 1 1170 124 124 TRP HB2 H 3.274 0.008 2 1171 124 124 TRP HB3 H 3.122 0.008 2 1172 124 124 TRP HD1 H 6.880 0.008 1 1173 124 124 TRP HE1 H 10.086 0.008 1 1174 124 124 TRP HE3 H 6.787 0.008 1 1175 124 124 TRP HH2 H 6.086 0.008 1 1176 124 124 TRP HZ2 H 7.161 0.008 1 1177 124 124 TRP HZ3 H 5.041 0.008 1 1178 124 124 TRP CA C 57.370 0.2 1 1179 124 124 TRP CB C 28.310 0.2 1 1180 124 124 TRP CD1 C 123.067 0.2 1 1181 124 124 TRP CE3 C 118.867 0.2 1 1182 124 124 TRP CH2 C 124.518 0.2 1 1183 124 124 TRP CZ2 C 113.653 0.2 1 1184 124 124 TRP CZ3 C 120.731 0.2 1 1185 124 124 TRP N N 123.431 0.15 1 1186 124 124 TRP NE1 N 127.449 0.15 1 1187 125 125 LEU H H 7.378 0.008 1 1188 125 125 LEU HA H 4.065 0.008 1 1189 125 125 LEU HB2 H 1.391 0.008 2 1190 125 125 LEU HB3 H 1.180 0.008 2 1191 125 125 LEU HD1 H 0.850 0.008 2 1192 125 125 LEU HD2 H 0.556 0.008 2 1193 125 125 LEU HG H 1.524 0.008 1 1194 125 125 LEU CA C 56.060 0.2 1 1195 125 125 LEU CB C 41.220 0.2 1 1196 125 125 LEU CD1 C 25.160 0.2 2 1197 125 125 LEU CD2 C 23.573 0.2 2 1198 125 125 LEU CG C 27.264 0.2 1 1199 125 125 LEU N N 113.660 0.15 1 1200 126 126 PHE H H 7.415 0.008 1 1201 126 126 PHE HA H 4.640 0.008 1 1202 126 126 PHE HB2 H 3.515 0.008 2 1203 126 126 PHE HB3 H 2.850 0.008 2 1204 126 126 PHE HD1 H 7.255 0.008 3 1205 126 126 PHE HD2 H 7.255 0.008 3 1206 126 126 PHE HE1 H 7.305 0.008 3 1207 126 126 PHE HE2 H 7.305 0.008 3 1208 126 126 PHE CA C 56.940 0.2 1 1209 126 126 PHE CB C 38.670 0.2 1 1210 126 126 PHE CD1 C 131.319 0.2 3 1211 126 126 PHE CE1 C 131.314 0.2 3 1212 126 126 PHE N N 116.360 0.15 1 1213 127 127 LEU H H 7.168 0.008 1 1214 127 127 LEU HA H 4.529 0.008 1 1215 127 127 LEU HB2 H 1.645 0.008 2 1216 127 127 LEU HB3 H 1.992 0.008 2 1217 127 127 LEU HD1 H 0.881 0.008 2 1218 127 127 LEU HD2 H 1.027 0.008 2 1219 127 127 LEU HG H 1.871 0.008 1 1220 127 127 LEU CA C 53.580 0.2 1 1221 127 127 LEU CB C 40.832 0.2 1 1222 127 127 LEU CD1 C 26.056 0.2 2 1223 127 127 LEU CD2 C 21.934 0.2 2 1224 127 127 LEU CG C 27.448 0.2 1 1225 127 127 LEU N N 122.990 0.15 1 1226 128 128 PRO HA H 3.986 0.008 1 1227 128 128 PRO HB2 H 2.111 0.008 2 1228 128 128 PRO HB3 H 1.561 0.008 2 1229 128 128 PRO HD2 H 3.804 0.008 2 1230 128 128 PRO HD3 H 3.628 0.008 2 1231 128 128 PRO HG2 H 1.951 0.008 2 1232 128 128 PRO HG3 H 2.138 0.008 2 1233 128 128 PRO CA C 63.140 0.2 1 1234 128 128 PRO CB C 31.993 0.2 1 1235 128 128 PRO CD C 49.794 0.2 1 1236 128 128 PRO CG C 28.174 0.2 1 1237 129 129 TYR H H 8.070 0.008 1 1238 129 129 TYR HA H 5.529 0.008 1 1239 129 129 TYR HB2 H 3.629 0.008 2 1240 129 129 TYR HB3 H 3.012 0.008 2 1241 129 129 TYR HD1 H 6.845 0.008 3 1242 129 129 TYR HD2 H 6.845 0.008 3 1243 129 129 TYR HE1 H 6.647 0.008 3 1244 129 129 TYR HE2 H 6.647 0.008 3 1245 129 129 TYR CA C 52.486 0.2 1 1246 129 129 TYR CB C 36.760 0.2 1 1247 129 129 TYR CD1 C 131.724 0.2 3 1248 129 129 TYR CE1 C 118.946 0.2 3 1249 129 129 TYR N N 120.100 0.15 1 1250 130 130 HIS H H 9.193 0.008 1 1251 130 130 HIS HA H 4.733 0.008 1 1252 130 130 HIS HB2 H 2.706 0.008 2 1253 130 130 HIS HB3 H 3.374 0.008 2 1254 130 130 HIS HD2 H 7.563 0.008 1 1255 130 130 HIS CA C 55.920 0.2 1 1256 130 130 HIS CB C 32.908 0.2 1 1257 130 130 HIS CD2 C 120.441 0.2 1 1258 130 130 HIS N N 121.985 0.15 1 1259 131 131 GLU H H 9.093 0.008 1 1260 131 131 GLU HA H 4.277 0.008 1 1261 131 131 GLU HB2 H 2.011 0.008 2 1262 131 131 GLU HB3 H 1.852 0.008 2 1263 131 131 GLU HG2 H 2.102 0.008 2 1264 131 131 GLU CA C 58.110 0.2 1 1265 131 131 GLU CB C 30.700 0.2 1 1266 131 131 GLU CG C 36.762 0.2 1 1267 131 131 GLU N N 122.150 0.15 1 1268 132 132 SER H H 7.621 0.008 1 1269 132 132 SER HA H 4.686 0.008 1 1270 132 132 SER HB2 H 3.844 0.008 2 1271 132 132 SER HB3 H 3.652 0.008 2 1272 132 132 SER CA C 56.340 0.2 1 1273 132 132 SER CB C 65.050 0.2 1 1274 132 132 SER N N 108.030 0.15 1 1275 133 133 TYR H H 8.667 0.008 1 1276 133 133 TYR HA H 4.564 0.008 1 1277 133 133 TYR HB2 H 2.736 0.008 2 1278 133 133 TYR HB3 H 3.308 0.008 2 1279 133 133 TYR HD1 H 6.529 0.008 3 1280 133 133 TYR HD2 H 6.529 0.008 3 1281 133 133 TYR CA C 57.910 0.2 1 1282 133 133 TYR CB C 40.720 0.2 1 1283 133 133 TYR CD1 C 132.026 0.2 3 1284 133 133 TYR N N 121.977 0.15 1 1285 134 134 ASP H H 7.303 0.008 1 1286 134 134 ASP HA H 3.944 0.008 1 1287 134 134 ASP HB2 H 2.314 0.008 2 1288 134 134 ASP HB3 H 2.406 0.008 2 1289 134 134 ASP CA C 52.540 0.2 1 1290 134 134 ASP CB C 42.900 0.2 1 1291 134 134 ASP N N 127.820 0.15 1 1292 135 135 SER H H 9.392 0.008 1 1293 135 135 SER HA H 3.945 0.008 1 1294 135 135 SER HB2 H 3.971 0.008 2 1295 135 135 SER HB3 H 4.370 0.008 2 1296 135 135 SER CA C 61.770 0.2 1 1297 135 135 SER CB C 63.561 0.2 1 1298 135 135 SER N N 127.670 0.15 1 1299 136 136 GLU H H 7.546 0.008 1 1300 136 136 GLU HA H 4.233 0.008 1 1301 136 136 GLU HB2 H 2.299 0.008 2 1302 136 136 GLU HB3 H 1.602 0.008 2 1303 136 136 GLU HG2 H 2.289 0.008 2 1304 136 136 GLU HG3 H 2.076 0.008 2 1305 136 136 GLU CA C 54.796 0.2 1 1306 136 136 GLU CB C 28.420 0.2 1 1307 136 136 GLU CG C 35.955 0.2 1 1308 136 136 GLU N N 113.107 0.15 1 1309 137 137 GLY H H 7.241 0.008 1 1310 137 137 GLY HA2 H 3.994 0.008 2 1311 137 137 GLY HA3 H 3.503 0.008 2 1312 137 137 GLY CA C 44.880 0.2 1 1313 137 137 GLY N N 104.690 0.15 1 1314 138 138 PRO HA H 4.211 0.008 1 1315 138 138 PRO HB2 H 2.183 0.008 2 1316 138 138 PRO HB3 H 1.974 0.008 2 1317 138 138 PRO HD2 H 3.525 0.008 2 1318 138 138 PRO HD3 H 3.580 0.008 2 1319 138 138 PRO HG2 H 1.975 0.008 2 1320 138 138 PRO HG3 H 1.924 0.008 2 1321 138 138 PRO CA C 64.830 0.2 1 1322 138 138 PRO CB C 31.180 0.2 1 1323 138 138 PRO CD C 50.390 0.2 1 1324 138 138 PRO CG C 27.145 0.2 1 1325 139 139 HIS H H 6.414 0.008 1 1326 139 139 HIS HA H 4.299 0.008 1 1327 139 139 HIS HB2 H 3.167 0.008 2 1328 139 139 HIS HD2 H 7.124 0.008 1 1329 139 139 HIS CA C 55.080 0.2 1 1330 139 139 HIS CB C 30.260 0.2 1 1331 139 139 HIS CD2 C 118.287 0.2 1 1332 139 139 HIS N N 116.498 0.15 1 1333 140 140 GLY H H 7.082 0.008 1 1334 140 140 GLY HA2 H 3.919 0.008 2 1335 140 140 GLY HA3 H 3.721 0.008 2 1336 140 140 GLY CA C 46.590 0.2 1 1337 140 140 GLY N N 108.485 0.15 1 1338 141 141 LEU HA H 4.451 0.008 1 1339 141 141 LEU HB2 H 2.049 0.008 2 1340 141 141 LEU HB3 H 0.765 0.008 2 1341 141 141 LEU HD1 H 0.779 0.008 2 1342 141 141 LEU HG H 1.615 0.008 1 1343 141 141 LEU CA C 53.024 0.2 1 1344 141 141 LEU CB C 39.500 0.2 1 1345 141 141 LEU CD1 C 26.528 0.2 2 1346 141 141 LEU CG C 25.690 0.2 1 1347 142 142 ARG H H 7.472 0.008 1 1348 142 142 ARG HA H 4.724 0.008 1 1349 142 142 ARG HB2 H 1.605 0.008 2 1350 142 142 ARG HD2 H 3.141 0.008 2 1351 142 142 ARG HE H 7.900 0.008 1 1352 142 142 ARG HG2 H 1.540 0.008 2 1353 142 142 ARG CA C 55.940 0.2 1 1354 142 142 ARG CB C 31.070 0.2 1 1355 142 142 ARG CD C 43.520 0.2 1 1356 142 142 ARG CG C 27.661 0.2 1 1357 142 142 ARG N N 121.987 0.15 1 1358 142 142 ARG NE N 86.566 0.15 1 1359 143 143 TYR H H 8.487 0.008 1 1360 143 143 TYR HA H 4.474 0.008 1 1361 143 143 TYR HB2 H 3.382 0.008 2 1362 143 143 TYR HB3 H 2.761 0.008 2 1363 143 143 TYR HD1 H 6.992 0.008 3 1364 143 143 TYR HD2 H 6.992 0.008 3 1365 143 143 TYR HE1 H 6.722 0.008 3 1366 143 143 TYR HE2 H 6.722 0.008 3 1367 143 143 TYR CA C 59.015 0.2 1 1368 143 143 TYR CB C 38.720 0.2 1 1369 143 143 TYR CD1 C 133.126 0.2 3 1370 143 143 TYR CE1 C 117.859 0.2 3 1371 143 143 TYR N N 127.896 0.15 1 1372 144 144 ASN H H 7.805 0.008 1 1373 144 144 ASN HA H 4.892 0.008 1 1374 144 144 ASN HB2 H 2.651 0.008 2 1375 144 144 ASN HB3 H 2.361 0.008 2 1376 144 144 ASN HD21 H 7.441 0.008 2 1377 144 144 ASN HD22 H 6.720 0.008 2 1378 144 144 ASN CA C 50.120 0.2 1 1379 144 144 ASN CB C 39.360 0.2 1 1380 144 144 ASN N N 125.629 0.15 1 1381 144 144 ASN ND2 N 111.468 0.15 1 1382 145 145 PRO HA H 3.975 0.008 1 1383 145 145 PRO HB2 H 1.881 0.008 2 1384 145 145 PRO HB3 H 2.136 0.008 2 1385 145 145 PRO HD2 H 3.580 0.008 2 1386 145 145 PRO HD3 H 3.271 0.008 2 1387 145 145 PRO HG2 H 1.878 0.008 2 1388 145 145 PRO CA C 63.140 0.2 1 1389 145 145 PRO CB C 32.386 0.2 1 1390 145 145 PRO CD C 50.438 0.2 1 1391 145 145 PRO CG C 27.000 0.2 1 1392 146 146 ARG H H 8.055 0.008 1 1393 146 146 ARG HA H 3.918 0.008 1 1394 146 146 ARG HB2 H 1.574 0.008 2 1395 146 146 ARG HB3 H 1.665 0.008 2 1396 146 146 ARG HD2 H 3.025 0.008 2 1397 146 146 ARG HD3 H 3.001 0.008 2 1398 146 146 ARG HE H 6.942 0.008 1 1399 146 146 ARG HG2 H 1.383 0.008 2 1400 146 146 ARG HG3 H 1.477 0.008 2 1401 146 146 ARG CA C 56.740 0.2 1 1402 146 146 ARG CB C 30.430 0.2 1 1403 146 146 ARG CD C 43.459 0.2 1 1404 146 146 ARG CG C 27.162 0.2 1 1405 146 146 ARG N N 120.069 0.15 1 1406 146 146 ARG NE N 84.986 0.15 1 1407 147 147 GLU H H 8.440 0.008 1 1408 147 147 GLU HA H 4.167 0.008 1 1409 147 147 GLU HB2 H 1.856 0.008 2 1410 147 147 GLU HB3 H 1.953 0.008 2 1411 147 147 GLU HG3 H 2.178 0.008 2 1412 147 147 GLU CA C 56.710 0.2 1 1413 147 147 GLU CB C 30.150 0.2 1 1414 147 147 GLU CG C 36.190 0.2 1 1415 147 147 GLU N N 120.760 0.15 1 1416 148 148 ASN H H 8.363 0.008 1 1417 148 148 ASN HA H 4.652 0.008 1 1418 148 148 ASN HB2 H 2.779 0.008 2 1419 148 148 ASN HB3 H 2.634 0.008 2 1420 148 148 ASN HD21 H 7.556 0.008 2 1421 148 148 ASN HD22 H 6.816 0.008 2 1422 148 148 ASN CA C 53.240 0.2 1 1423 148 148 ASN CB C 38.840 0.2 1 1424 148 148 ASN N N 120.210 0.15 1 1425 148 148 ASN ND2 N 112.833 0.15 1 1426 149 149 ARG H H 7.755 0.008 1 1427 149 149 ARG HA H 4.088 0.008 1 1428 149 149 ARG HB2 H 1.753 0.008 2 1429 149 149 ARG HB3 H 1.606 0.008 2 1430 149 149 ARG HD2 H 2.997 0.008 2 1431 149 149 ARG HD3 H 2.662 0.008 2 1432 149 149 ARG CA C 57.440 0.2 1 1433 149 149 ARG CB C 31.554 0.2 1 1434 149 149 ARG CD C 43.542 0.2 1 1435 149 149 ARG N N 126.220 0.15 1 stop_ save_