data_5554 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the N-WASP EVH1 Domain-WIP complex ; _BMRB_accession_number 5554 _BMRB_flat_file_name bmr5554.str _Entry_type original _Submission_date 2002-10-10 _Accession_date 2002-10-10 _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 Volkman B. F. . 2 Prehoda K. E. . 3 Scott J. A. . 4 Peterson F. C. . 5 Lim W. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 726 "13C chemical shifts" 522 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-21 original author . stop_ _Original_release_date 2003-02-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the N-WASP EVH1 Domain-WIP Complex: Insight into the Molecular Basis of Wiskott-Aldrich Syndrome ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22325811 _PubMed_ID 12437929 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volkman B. F. . 2 Prehoda K. E. . 3 Scott J. A. . 4 Peterson F. C. . 5 Lim W. A. . stop_ _Journal_abbreviation Cell _Journal_volume 111 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 565 _Page_last 576 _Year 2002 _Details . loop_ _Keyword polyproline 'protein-protein complex' NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_N_WASP _Saveframe_category molecular_system _Mol_system_name 'N-WASP EVH1 Domain-WIP complex' _Abbreviation_common WIP_N_WASP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Wiskott-Aldrich syndrome protein interacting protein plus link plus WASP' $WIP-EVH1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details ; Fusion protein comprises residues 461-485 compnd 10 of WIP, a GSGSG linker sequence, and residues 26-147 compnd 11 (EVH1 domain) of N-WASP. ; save_ ######################## # Monomeric polymers # ######################## save_WIP-EVH1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'WIP PEPTIDE AND N-WASP EVH1 DOMAIN' _Name_variant 'WIP - N-WASP' _Abbreviation_common 'WIP - N-WASP' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; DLPPPEPYVQTTKSYPSKLA RNESRGSGSGSLFSFLGKKC VTMSSAVVQLYAADRNCMWS KKCSGVACLVKDNPQRSYFL RIFDIKDGKLLWEQELYNNF VYNSPRGYFHTFAGDTCQVA LNFANEEEAKKFRKAVTDLL GRRQ ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 LEU 3 PRO 4 PRO 5 PRO 6 GLU 7 PRO 8 TYR 9 VAL 10 GLN 11 THR 12 THR 13 LYS 14 SER 15 TYR 16 PRO 17 SER 18 LYS 19 LEU 20 ALA 21 ARG 22 ASN 23 GLU 24 SER 25 ARG 26 GLY 27 SER 28 GLY 29 SER 30 GLY 31 SER 32 LEU 33 PHE 34 SER 35 PHE 36 LEU 37 GLY 38 LYS 39 LYS 40 CYS 41 VAL 42 THR 43 MET 44 SER 45 SER 46 ALA 47 VAL 48 VAL 49 GLN 50 LEU 51 TYR 52 ALA 53 ALA 54 ASP 55 ARG 56 ASN 57 CYS 58 MET 59 TRP 60 SER 61 LYS 62 LYS 63 CYS 64 SER 65 GLY 66 VAL 67 ALA 68 CYS 69 LEU 70 VAL 71 LYS 72 ASP 73 ASN 74 PRO 75 GLN 76 ARG 77 SER 78 TYR 79 PHE 80 LEU 81 ARG 82 ILE 83 PHE 84 ASP 85 ILE 86 LYS 87 ASP 88 GLY 89 LYS 90 LEU 91 LEU 92 TRP 93 GLU 94 GLN 95 GLU 96 LEU 97 TYR 98 ASN 99 ASN 100 PHE 101 VAL 102 TYR 103 ASN 104 SER 105 PRO 106 ARG 107 GLY 108 TYR 109 PHE 110 HIS 111 THR 112 PHE 113 ALA 114 GLY 115 ASP 116 THR 117 CYS 118 GLN 119 VAL 120 ALA 121 LEU 122 ASN 123 PHE 124 ALA 125 ASN 126 GLU 127 GLU 128 GLU 129 ALA 130 LYS 131 LYS 132 PHE 133 ARG 134 LYS 135 ALA 136 VAL 137 THR 138 ASP 139 LEU 140 LEU 141 GLY 142 ARG 143 ARG 144 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1MKE "Structure Of The N-Wasp Evh1 Domain-Wip Complex" 100.00 152 100.00 100.00 1.26e-102 DBJ BAA21534 "N-WASP [Rattus rattus]" 79.17 501 100.00 100.00 2.42e-78 DBJ BAB29159 "unnamed protein product [Mus musculus]" 79.17 193 99.12 100.00 4.23e-78 DBJ BAE24270 "unnamed protein product [Mus musculus]" 79.17 188 99.12 100.00 4.47e-78 DBJ BAE25143 "unnamed protein product [Mus musculus]" 56.25 443 100.00 100.00 3.04e-47 DBJ BAE25639 "unnamed protein product [Mus musculus]" 79.17 501 99.12 100.00 5.12e-78 EMBL CAC69994 "N-WASP protein [Mus musculus]" 79.17 501 99.12 100.00 5.12e-78 GB AAH19951 "Wasl protein, partial [Mus musculus]" 79.17 187 99.12 100.00 4.01e-78 GB AAH55045 "Wiskott-Aldrich syndrome-like (human) [Mus musculus]" 79.17 501 98.25 100.00 2.12e-77 GB AAH58642 "Wasl protein, partial [Mus musculus]" 79.17 189 99.12 100.00 3.96e-78 GB EAL24333 "Wiskott-Aldrich syndrome-like [Homo sapiens]" 79.17 485 99.12 100.00 4.02e-78 GB EDL13819 "Wiskott-Aldrich syndrome-like (human), isoform CRA_b [Mus musculus]" 79.17 292 99.12 100.00 3.77e-77 REF NP_001103835 "neural Wiskott-Aldrich syndrome protein [Rattus norvegicus]" 79.17 501 100.00 100.00 2.50e-78 REF NP_001161217 "neural Wiskott-Aldrich syndrome protein isoform 2 [Mus musculus]" 79.17 193 99.12 100.00 4.23e-78 REF NP_082735 "neural Wiskott-Aldrich syndrome protein isoform 1 [Mus musculus]" 79.17 501 99.12 100.00 5.12e-78 REF XP_002712136 "PREDICTED: neural Wiskott-Aldrich syndrome protein [Oryctolagus cuniculus]" 79.17 506 99.12 100.00 3.75e-75 REF XP_003134773 "PREDICTED: neural Wiskott-Aldrich syndrome protein [Sus scrofa]" 79.17 505 99.12 100.00 3.06e-75 SP O08816 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP [Rattus norvegicus]" 79.17 501 100.00 100.00 2.42e-78 SP Q91YD9 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP [Mus musculus]" 79.17 501 99.12 100.00 5.12e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WIP-EVH1 'black rat' 10117 Eukaryota Metazoa rattus rattus 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 $WIP-EVH1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PBH4 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 $WIP-EVH1 1 mM [U-15N] 'phosphate buffer' 20 mM . dithiothreitol 1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WIP-EVH1 1 mM '[U-15N; U-13C]' 'phosphate buffer' 20 mM . dithiothreitol 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' refinement stop_ _Details 'Guentert, P.' save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.0 loop_ _Task collection stop_ _Details Bruker save_ save_xeasy _Saveframe_category software _Name xeasy _Version 1.3 loop_ _Task 'data analysis' stop_ _Details 'Guentert, P.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 303 0.1 K 'ionic strength' 20 1 mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Wiskott-Aldrich syndrome protein interacting protein plus link plus WASP' _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 LEU N N 122.4 0.15 1 2 . 2 LEU H H 8.10 0.02 1 3 . 2 LEU CA C 52.1 0.2 1 4 . 2 LEU HA H 4.12 0.02 1 5 . 2 LEU CB C 40.5 0.2 1 6 . 2 LEU HB2 H 1.41 0.02 2 7 . 2 LEU HB3 H 0.58 0.02 2 8 . 2 LEU CG C 26.5 0.2 1 9 . 2 LEU HG H 1.33 0.02 1 10 . 2 LEU HD1 H 0.26 0.02 2 11 . 2 LEU HD2 H 0.12 0.02 2 12 . 2 LEU CD1 C 24.3 0.2 1 13 . 2 LEU CD2 C 21.7 0.2 1 14 . 3 PRO CD C 49.0 0.2 1 15 . 3 PRO CA C 61.0 0.2 1 16 . 3 PRO HA H 4.69 0.02 1 17 . 3 PRO CB C 30.1 0.2 1 18 . 3 PRO HB2 H 2.11 0.02 2 19 . 3 PRO HB3 H 2.23 0.02 2 20 . 3 PRO CG C 27.5 0.2 1 21 . 3 PRO HG2 H 2.07 0.02 2 22 . 3 PRO HG3 H 1.71 0.02 2 23 . 3 PRO HD2 H 3.10 0.02 2 24 . 3 PRO HD3 H 2.55 0.02 2 25 . 4 PRO CD C 50.2 0.2 1 26 . 4 PRO CA C 61.5 0.2 1 27 . 4 PRO HA H 4.64 0.02 1 28 . 4 PRO CB C 30.7 0.2 1 29 . 4 PRO HB2 H 2.34 0.02 2 30 . 4 PRO HB3 H 1.83 0.02 2 31 . 4 PRO CG C 27.4 0.2 1 32 . 4 PRO HG2 H 2.07 0.02 1 33 . 4 PRO HG3 H 2.07 0.02 1 34 . 4 PRO HD2 H 3.82 0.02 2 35 . 4 PRO HD3 H 3.65 0.02 2 36 . 5 PRO CD C 49.7 0.2 1 37 . 5 PRO CA C 62.7 0.2 1 38 . 5 PRO HA H 4.23 0.02 1 39 . 5 PRO CB C 30.7 0.2 1 40 . 5 PRO HB2 H 1.24 0.02 2 41 . 5 PRO HB3 H 0.44 0.02 2 42 . 5 PRO CG C 26.3 0.2 1 43 . 5 PRO HG2 H -0.15 0.02 2 44 . 5 PRO HG3 H 1.11 0.02 2 45 . 5 PRO HD2 H 2.56 0.02 2 46 . 5 PRO HD3 H 3.22 0.02 2 47 . 5 PRO C C 176.8 0.2 1 48 . 6 GLU N N 125.2 0.15 1 49 . 6 GLU H H 9.12 0.02 1 50 . 6 GLU CA C 55.5 0.2 1 51 . 6 GLU HA H 4.34 0.02 1 52 . 6 GLU CB C 28.2 0.2 1 53 . 6 GLU HB2 H 1.80 0.02 2 54 . 6 GLU HB3 H 2.00 0.02 2 55 . 6 GLU CG C 36.9 0.2 1 56 . 6 GLU HG2 H 2.42 0.02 1 57 . 6 GLU HG3 H 2.42 0.02 1 58 . 7 PRO CD C 50.2 0.2 1 59 . 7 PRO CA C 63.4 0.2 1 60 . 7 PRO HA H 4.27 0.02 1 61 . 7 PRO CB C 31.8 0.2 1 62 . 7 PRO HB2 H 2.29 0.02 2 63 . 7 PRO HB3 H 1.77 0.02 2 64 . 7 PRO CG C 27.9 0.2 1 65 . 7 PRO HG2 H 2.10 0.02 2 66 . 7 PRO HG3 H 1.99 0.02 2 67 . 7 PRO HD2 H 3.82 0.02 2 68 . 7 PRO HD3 H 3.59 0.02 2 69 . 7 PRO C C 176.1 0.2 1 70 . 8 TYR N N 126.2 0.15 1 71 . 8 TYR H H 8.61 0.02 1 72 . 8 TYR CA C 57.9 0.2 1 73 . 8 TYR HA H 4.62 0.02 1 74 . 8 TYR CB C 41.1 0.2 1 75 . 8 TYR HB2 H 2.99 0.02 1 76 . 8 TYR HB3 H 2.99 0.02 1 77 . 8 TYR HD1 H 7.10 0.02 1 78 . 8 TYR HD2 H 7.10 0.02 1 79 . 8 TYR HE1 H 6.73 0.02 1 80 . 8 TYR HE2 H 6.73 0.02 1 81 . 8 TYR CD1 C 133.3 0.2 1 82 . 8 TYR CE1 C 118.4 0.2 1 83 . 8 TYR C C 174.7 0.2 1 84 . 9 VAL N N 129.1 0.15 1 85 . 9 VAL H H 7.83 0.02 1 86 . 9 VAL CA C 60.8 0.2 1 87 . 9 VAL HA H 4.08 0.02 1 88 . 9 VAL CB C 33.7 0.2 1 89 . 9 VAL HB H 1.79 0.02 1 90 . 9 VAL HG1 H 0.81 0.02 1 91 . 9 VAL HG2 H 0.81 0.02 1 92 . 9 VAL CG1 C 20.9 0.2 1 93 . 9 VAL CG2 C 20.5 0.2 1 94 . 9 VAL C C 174.5 0.2 1 95 . 10 GLN N N 127.0 0.15 1 96 . 10 GLN H H 8.60 0.02 1 97 . 10 GLN CA C 56.3 0.2 1 98 . 10 GLN HA H 4.17 0.02 1 99 . 10 GLN CB C 28.4 0.2 1 100 . 10 GLN HB2 H 2.14 0.02 2 101 . 10 GLN HB3 H 2.07 0.02 2 102 . 10 GLN CG C 33.9 0.2 1 103 . 10 GLN HG2 H 2.50 0.02 1 104 . 10 GLN HG3 H 2.50 0.02 1 105 . 10 GLN C C 175.5 0.2 1 106 . 11 THR N N 117.8 0.15 1 107 . 11 THR H H 7.88 0.02 1 108 . 11 THR CA C 60.2 0.2 1 109 . 11 THR HA H 4.55 0.02 1 110 . 11 THR CB C 71.6 0.2 1 111 . 11 THR HB H 4.12 0.02 1 112 . 11 THR HG2 H 1.09 0.02 1 113 . 11 THR CG2 C 21.7 0.2 1 114 . 12 THR CA C 63.4 0.2 1 115 . 12 THR HA H 4.27 0.02 1 116 . 12 THR CB C 69.1 0.2 1 117 . 12 THR HB H 4.09 0.02 1 118 . 12 THR HG2 H 1.29 0.02 1 119 . 12 THR CG2 C 22.1 0.2 1 120 . 12 THR C C 174.5 0.2 1 121 . 13 LYS N N 128.4 0.15 1 122 . 13 LYS H H 8.67 0.02 1 123 . 13 LYS CA C 55.1 0.2 1 124 . 13 LYS HA H 4.37 0.02 1 125 . 13 LYS CB C 34.6 0.2 1 126 . 13 LYS HB2 H 1.33 0.02 2 127 . 13 LYS HB3 H 0.84 0.02 2 128 . 13 LYS CG C 24.7 0.2 1 129 . 13 LYS HG2 H 0.71 0.02 2 130 . 13 LYS HG3 H 1.00 0.02 2 131 . 13 LYS CD C 28.2 0.2 1 132 . 13 LYS HD2 H 1.05 0.02 2 133 . 13 LYS HD3 H 0.64 0.02 2 134 . 13 LYS CE C 42.5 0.2 1 135 . 13 LYS HE2 H 2.64 0.02 2 136 . 13 LYS HE3 H 2.90 0.02 2 137 . 13 LYS C C 174.8 0.2 1 138 . 14 SER N N 116.1 0.15 1 139 . 14 SER H H 8.76 0.02 1 140 . 14 SER CA C 56.4 0.2 1 141 . 14 SER HA H 4.88 0.02 1 142 . 14 SER CB C 64.3 0.2 1 143 . 14 SER HB2 H 3.81 0.02 1 144 . 14 SER HB3 H 3.81 0.02 1 145 . 14 SER C C 173.3 0.2 1 146 . 15 TYR N N 126.4 0.15 1 147 . 15 TYR H H 9.11 0.02 1 148 . 15 TYR CA C 56.3 0.2 1 149 . 15 TYR HA H 4.60 0.02 1 150 . 15 TYR CB C 38.9 0.2 1 151 . 15 TYR HB2 H 3.15 0.02 2 152 . 15 TYR HB3 H 2.76 0.02 2 153 . 15 TYR HD1 H 7.11 0.02 1 154 . 15 TYR HD2 H 7.11 0.02 1 155 . 15 TYR HE1 H 7.00 0.02 1 156 . 15 TYR HE2 H 7.00 0.02 1 157 . 15 TYR CD1 C 133.7 0.2 1 158 . 15 TYR CE1 C 118.7 0.2 1 159 . 16 PRO CD C 51.5 0.2 1 160 . 16 PRO CA C 65.9 0.2 1 161 . 16 PRO HA H 4.32 0.02 1 162 . 16 PRO CB C 32.5 0.2 1 163 . 16 PRO HB2 H 2.70 0.02 2 164 . 16 PRO HB3 H 2.29 0.02 2 165 . 16 PRO CG C 28.0 0.2 1 166 . 16 PRO HG2 H 2.38 0.02 2 167 . 16 PRO HG3 H 2.18 0.02 2 168 . 16 PRO HD2 H 4.22 0.02 2 169 . 16 PRO HD3 H 3.97 0.02 2 170 . 16 PRO C C 178.9 0.2 1 171 . 17 SER N N 113.5 0.15 1 172 . 17 SER H H 10.18 0.02 1 173 . 17 SER CA C 61.0 0.2 1 174 . 17 SER HA H 4.32 0.02 1 175 . 17 SER CB C 61.8 0.2 1 176 . 17 SER HB2 H 4.03 0.02 1 177 . 17 SER HB3 H 4.03 0.02 1 178 . 17 SER C C 176.7 0.2 1 179 . 18 LYS N N 121.8 0.15 1 180 . 18 LYS H H 7.71 0.02 1 181 . 18 LYS CA C 56.5 0.2 1 182 . 18 LYS HA H 4.44 0.02 1 183 . 18 LYS CB C 32.8 0.2 1 184 . 18 LYS HB2 H 2.15 0.02 2 185 . 18 LYS HB3 H 2.08 0.02 2 186 . 18 LYS CG C 25.7 0.2 1 187 . 18 LYS HG2 H 1.42 0.02 2 188 . 18 LYS HG3 H 1.56 0.02 2 189 . 18 LYS CD C 29.1 0.2 1 190 . 18 LYS HD2 H 1.71 0.02 1 191 . 18 LYS HD3 H 1.71 0.02 1 192 . 18 LYS CE C 42.6 0.2 1 193 . 18 LYS C C 177.9 0.2 1 194 . 19 LEU N N 121.3 0.15 1 195 . 19 LEU H H 7.67 0.02 1 196 . 19 LEU CA C 55.8 0.2 1 197 . 19 LEU HA H 4.38 0.02 1 198 . 19 LEU CB C 42.6 0.2 1 199 . 19 LEU HB2 H 1.81 0.02 2 200 . 19 LEU HB3 H 1.68 0.02 2 201 . 19 LEU CG C 26.9 0.2 1 202 . 19 LEU HG H 1.84 0.02 1 203 . 19 LEU HD1 H 0.96 0.02 2 204 . 19 LEU HD2 H 0.95 0.02 2 205 . 19 LEU CD1 C 23.2 0.2 1 206 . 19 LEU CD2 C 25.4 0.2 1 207 . 19 LEU C C 177.9 0.2 1 208 . 20 ALA N N 123.1 0.15 1 209 . 20 ALA H H 8.23 0.02 1 210 . 20 ALA CA C 53.2 0.2 1 211 . 20 ALA HA H 4.31 0.02 1 212 . 20 ALA HB H 1.48 0.02 1 213 . 20 ALA CB C 19.1 0.2 1 214 . 21 ARG N N 118.5 0.15 1 215 . 21 ARG H H 8.11 0.02 1 216 . 21 ARG CA C 56.8 0.2 1 217 . 21 ARG HA H 4.10 0.02 1 218 . 21 ARG HB2 H 1.95 0.02 1 219 . 21 ARG HB3 H 1.95 0.02 1 220 . 21 ARG HG2 H 1.71 0.02 1 221 . 21 ARG HG3 H 1.71 0.02 1 222 . 36 LEU CA C 55.2 0.2 1 223 . 36 LEU CB C 44.8 0.2 1 224 . 36 LEU CG C 27.1 0.2 1 225 . 36 LEU CD1 C 24.6 0.2 1 226 . 36 LEU C C 177.2 0.2 1 227 . 37 GLY N N 110.6 0.15 1 228 . 37 GLY H H 8.53 0.02 1 229 . 37 GLY CA C 45.2 0.2 1 230 . 37 GLY HA2 H 3.94 0.02 2 231 . 37 GLY HA3 H 4.19 0.02 2 232 . 40 CYS CA C 58.7 0.2 1 233 . 40 CYS HA H 5.39 0.02 1 234 . 40 CYS CB C 28.7 0.2 1 235 . 40 CYS HB2 H 2.93 0.02 2 236 . 40 CYS HB3 H 2.61 0.02 2 237 . 40 CYS C C 174.8 0.2 1 238 . 41 VAL N N 125.1 0.15 1 239 . 41 VAL H H 8.98 0.02 1 240 . 41 VAL CA C 61.7 0.2 1 241 . 41 VAL HA H 4.33 0.02 1 242 . 41 VAL CB C 35.2 0.2 1 243 . 41 VAL HB H 2.13 0.02 1 244 . 41 VAL CG1 C 21.0 0.2 1 245 . 41 VAL HG1 H 0.99 0.02 1 246 . 41 VAL HG2 H 0.99 0.02 1 247 . 41 VAL C C 175.6 0.2 1 248 . 42 THR N N 126.6 0.15 1 249 . 42 THR H H 9.25 0.02 1 250 . 42 THR CA C 64.0 0.2 1 251 . 42 THR HA H 4.52 0.02 1 252 . 42 THR CB C 68.5 0.2 1 253 . 42 THR HB H 4.21 0.02 1 254 . 42 THR HG2 H 1.30 0.02 1 255 . 42 THR CG2 C 23.1 0.2 1 256 . 42 THR C C 174.7 0.2 1 257 . 43 MET N N 128.2 0.15 1 258 . 43 MET H H 9.77 0.02 1 259 . 43 MET CA C 56.9 0.2 1 260 . 43 MET HA H 4.43 0.02 1 261 . 43 MET CB C 34.8 0.2 1 262 . 43 MET HB2 H 2.41 0.02 2 263 . 43 MET HB3 H 1.68 0.02 2 264 . 43 MET CG C 31.8 0.2 1 265 . 43 MET HG2 H 2.66 0.02 1 266 . 43 MET HG3 H 2.66 0.02 1 267 . 43 MET HE H 2.15 0.02 1 268 . 43 MET CE C 16.9 0.2 1 269 . 43 MET C C 176.3 0.2 1 270 . 44 SER N N 111.3 0.15 1 271 . 44 SER H H 7.47 0.02 1 272 . 44 SER CA C 59.1 0.2 1 273 . 44 SER HA H 4.59 0.02 1 274 . 44 SER CB C 64.7 0.2 1 275 . 44 SER HB2 H 3.25 0.02 2 276 . 44 SER HB3 H 3.74 0.02 2 277 . 44 SER C C 173.3 0.2 1 278 . 45 SER N N 118.3 0.15 1 279 . 45 SER H H 8.40 0.02 1 280 . 45 SER CA C 57.5 0.2 1 281 . 45 SER HA H 6.46 0.02 1 282 . 45 SER CB C 67.5 0.2 1 283 . 45 SER HB2 H 3.93 0.02 1 284 . 45 SER HB3 H 3.93 0.02 1 285 . 45 SER C C 173.5 0.2 1 286 . 46 ALA N N 123.2 0.15 1 287 . 46 ALA H H 9.28 0.02 1 288 . 46 ALA CA C 52.2 0.2 1 289 . 46 ALA HA H 4.73 0.02 1 290 . 46 ALA HB H 1.58 0.02 1 291 . 46 ALA CB C 23.8 0.2 1 292 . 46 ALA C C 175.4 0.2 1 293 . 47 VAL N N 122.6 0.15 1 294 . 47 VAL H H 8.62 0.02 1 295 . 47 VAL CA C 64.7 0.2 1 296 . 47 VAL HA H 4.46 0.02 1 297 . 47 VAL CB C 31.8 0.2 1 298 . 47 VAL HB H 2.09 0.02 1 299 . 47 VAL HG1 H 1.15 0.02 2 300 . 47 VAL HG2 H 1.00 0.02 2 301 . 47 VAL CG1 C 22.5 0.2 1 302 . 47 VAL CG2 C 21.7 0.2 1 303 . 47 VAL C C 177.1 0.2 1 304 . 48 VAL N N 119.2 0.15 1 305 . 48 VAL H H 8.97 0.02 1 306 . 48 VAL CA C 59.1 0.2 1 307 . 48 VAL HA H 5.19 0.02 1 308 . 48 VAL CB C 37.2 0.2 1 309 . 48 VAL HB H 1.45 0.02 1 310 . 48 VAL HG1 H 0.40 0.02 2 311 . 48 VAL HG2 H -0.16 0.02 2 312 . 48 VAL CG1 C 19.6 0.2 1 313 . 48 VAL CG2 C 21.0 0.2 1 314 . 48 VAL C C 175.5 0.2 1 315 . 49 GLN N N 117.4 0.15 1 316 . 49 GLN H H 8.38 0.02 1 317 . 49 GLN CA C 55.3 0.2 1 318 . 49 GLN HA H 4.60 0.02 1 319 . 49 GLN CB C 32.3 0.2 1 320 . 49 GLN HB2 H 2.11 0.02 2 321 . 49 GLN HB3 H 1.78 0.02 2 322 . 49 GLN CG C 34.2 0.2 1 323 . 49 GLN HG2 H 2.29 0.02 1 324 . 49 GLN HG3 H 2.29 0.02 1 325 . 49 GLN C C 173.7 0.2 1 326 . 50 LEU N N 126.5 0.15 1 327 . 50 LEU H H 8.67 0.02 1 328 . 50 LEU CA C 54.4 0.2 1 329 . 50 LEU HA H 4.87 0.02 1 330 . 50 LEU CB C 44.1 0.2 1 331 . 50 LEU HB2 H 1.61 0.02 2 332 . 50 LEU HB3 H 0.61 0.02 2 333 . 50 LEU CG C 26.7 0.2 1 334 . 50 LEU HG H 0.94 0.02 1 335 . 50 LEU HD1 H -0.29 0.02 2 336 . 50 LEU HD2 H -0.25 0.02 2 337 . 50 LEU CD1 C 25.0 0.2 1 338 . 50 LEU CD2 C 24.2 0.2 1 339 . 50 LEU C C 175.4 0.2 1 340 . 51 TYR N N 126.8 0.15 1 341 . 51 TYR H H 9.34 0.02 1 342 . 51 TYR CA C 56.1 0.2 1 343 . 51 TYR HA H 5.22 0.02 1 344 . 51 TYR CB C 42.8 0.2 1 345 . 51 TYR HB2 H 2.82 0.02 2 346 . 51 TYR HB3 H 2.32 0.02 2 347 . 51 TYR HD1 H 6.72 0.02 1 348 . 51 TYR HD2 H 6.72 0.02 1 349 . 51 TYR HE1 H 6.74 0.02 1 350 . 51 TYR HE2 H 6.74 0.02 1 351 . 51 TYR CD1 C 132.6 0.2 1 352 . 51 TYR CE1 C 118.3 0.2 1 353 . 51 TYR C C 173.5 0.2 1 354 . 52 ALA N N 120.4 0.15 1 355 . 52 ALA H H 9.15 0.02 1 356 . 52 ALA CA C 50.7 0.2 1 357 . 52 ALA HA H 5.52 0.02 1 358 . 52 ALA HB H 1.46 0.02 1 359 . 52 ALA CB C 23.3 0.2 1 360 . 52 ALA C C 177.2 0.2 1 361 . 53 ALA N N 128.3 0.15 1 362 . 53 ALA H H 8.76 0.02 1 363 . 53 ALA CA C 50.9 0.2 1 364 . 53 ALA HA H 4.96 0.02 1 365 . 53 ALA HB H 0.84 0.02 1 366 . 53 ALA CB C 18.9 0.2 1 367 . 53 ALA C C 177.2 0.2 1 368 . 54 ASP N N 122.5 0.15 1 369 . 54 ASP H H 8.51 0.02 1 370 . 54 ASP CA C 53.7 0.2 1 371 . 54 ASP HA H 4.59 0.02 1 372 . 54 ASP CB C 41.8 0.2 1 373 . 54 ASP HB2 H 3.02 0.02 2 374 . 54 ASP HB3 H 2.80 0.02 2 375 . 54 ASP C C 177.3 0.2 1 376 . 55 ARG N N 118.7 0.15 1 377 . 55 ARG H H 8.45 0.02 1 378 . 55 ARG CA C 56.9 0.2 1 379 . 55 ARG CB C 30.7 0.2 1 380 . 55 ARG CD C 43.6 0.2 1 381 . 55 ARG C C 176.2 0.2 1 382 . 56 ASN N N 117.3 0.15 1 383 . 56 ASN H H 8.57 0.02 1 384 . 56 ASN CA C 53.9 0.2 1 385 . 56 ASN CB C 37.9 0.2 1 386 . 56 ASN C C 174.4 0.2 1 387 . 57 CYS N N 113.8 0.15 1 388 . 57 CYS H H 8.46 0.02 1 389 . 57 CYS CA C 59.9 0.2 1 390 . 57 CYS HA H 3.85 0.02 1 391 . 57 CYS CB C 26.4 0.2 1 392 . 57 CYS HB2 H 3.03 0.02 1 393 . 57 CYS HB3 H 3.03 0.02 1 394 . 57 CYS C C 172.8 0.2 1 395 . 58 MET N N 116.4 0.15 1 396 . 58 MET H H 7.63 0.02 1 397 . 58 MET CA C 53.8 0.2 1 398 . 58 MET HA H 4.52 0.02 1 399 . 58 MET CB C 35.2 0.2 1 400 . 58 MET HB2 H 2.05 0.02 1 401 . 58 MET HB3 H 2.05 0.02 1 402 . 58 MET CG C 31.9 0.2 1 403 . 58 MET HG2 H 2.55 0.02 1 404 . 58 MET HG3 H 2.55 0.02 1 405 . 58 MET HE H 2.16 0.02 1 406 . 58 MET CE C 17.2 0.2 1 407 . 58 MET C C 175.4 0.2 1 408 . 59 TRP N N 120.8 0.15 1 409 . 59 TRP H H 8.46 0.02 1 410 . 59 TRP CA C 57.0 0.2 1 411 . 59 TRP HA H 4.86 0.02 1 412 . 59 TRP CB C 32.2 0.2 1 413 . 59 TRP HB2 H 3.21 0.02 2 414 . 59 TRP HB3 H 3.02 0.02 2 415 . 59 TRP CD1 C 129.4 0.2 1 416 . 59 TRP CE3 C 120.3 0.2 1 417 . 59 TRP NE1 N 131.4 0.15 1 418 . 59 TRP HD1 H 7.12 0.02 1 419 . 59 TRP HE3 H 7.10 0.02 1 420 . 59 TRP CZ3 C 122.3 0.2 1 421 . 59 TRP CZ2 C 115.3 0.2 1 422 . 59 TRP HE1 H 10.93 0.02 1 423 . 59 TRP HZ3 H 6.68 0.02 1 424 . 59 TRP CH2 C 124.7 0.2 1 425 . 59 TRP HZ2 H 7.54 0.02 1 426 . 59 TRP HH2 H 6.96 0.02 1 427 . 59 TRP C C 177.3 0.2 1 428 . 60 SER N N 118.3 0.15 1 429 . 60 SER H H 9.15 0.02 1 430 . 60 SER CA C 57.3 0.2 1 431 . 60 SER HA H 4.99 0.02 1 432 . 60 SER CB C 65.1 0.2 1 433 . 60 SER HB2 H 4.01 0.02 1 434 . 60 SER HB3 H 4.01 0.02 1 435 . 60 SER C C 174.0 0.2 1 436 . 61 LYS N N 128.7 0.15 1 437 . 61 LYS H H 9.06 0.02 1 438 . 61 LYS CA C 58.0 0.2 1 439 . 61 LYS HA H 3.55 0.02 1 440 . 61 LYS CB C 32.6 0.2 1 441 . 61 LYS HB2 H 1.69 0.02 2 442 . 61 LYS HB3 H 1.48 0.02 2 443 . 61 LYS CG C 29.7 0.2 1 444 . 61 LYS CD C 25.2 0.2 1 445 . 61 LYS HD2 H 0.85 0.02 2 446 . 61 LYS HD3 H 0.92 0.02 2 447 . 61 LYS CE C 41.9 0.2 1 448 . 61 LYS HE2 H 2.81 0.02 1 449 . 61 LYS HE3 H 2.81 0.02 1 450 . 61 LYS C C 176.6 0.2 1 451 . 62 LYS N N 126.2 0.15 1 452 . 62 LYS H H 8.96 0.02 1 453 . 62 LYS CA C 55.2 0.2 1 454 . 62 LYS HA H 4.61 0.02 1 455 . 62 LYS CB C 33.1 0.2 1 456 . 62 LYS HB2 H 1.88 0.02 2 457 . 62 LYS HB3 H 1.52 0.02 2 458 . 62 LYS CG C 24.0 0.2 1 459 . 62 LYS CD C 27.9 0.2 1 460 . 62 LYS CE C 42.5 0.2 1 461 . 62 LYS C C 176.2 0.2 1 462 . 63 CYS N N 111.1 0.15 1 463 . 63 CYS H H 7.34 0.02 1 464 . 63 CYS CA C 56.4 0.2 1 465 . 63 CYS HA H 4.86 0.02 1 466 . 63 CYS CB C 29.6 0.2 1 467 . 63 CYS HB2 H 3.42 0.02 2 468 . 63 CYS HB3 H 3.03 0.02 2 469 . 63 CYS C C 171.6 0.2 1 470 . 64 SER N N 113.5 0.15 1 471 . 64 SER H H 8.43 0.02 1 472 . 64 SER CA C 56.9 0.2 1 473 . 64 SER HA H 5.06 0.02 1 474 . 64 SER CB C 65.7 0.2 1 475 . 64 SER HB2 H 3.90 0.02 2 476 . 64 SER HB3 H 3.85 0.02 2 477 . 64 SER C C 172.8 0.2 1 478 . 65 GLY N N 108.2 0.15 1 479 . 65 GLY H H 8.53 0.02 1 480 . 65 GLY CA C 46.3 0.2 1 481 . 65 GLY HA2 H 4.02 0.02 2 482 . 65 GLY HA3 H 4.36 0.02 2 483 . 65 GLY C C 170.7 0.2 1 484 . 66 VAL N N 122.7 0.15 1 485 . 66 VAL H H 9.23 0.02 1 486 . 66 VAL CA C 61.3 0.2 1 487 . 66 VAL HA H 4.60 0.02 1 488 . 66 VAL CB C 33.5 0.2 1 489 . 66 VAL HB H 2.15 0.02 1 490 . 66 VAL CG1 C 22.3 0.2 1 491 . 66 VAL HG1 H 1.04 0.02 1 492 . 66 VAL HG2 H 1.04 0.02 1 493 . 66 VAL C C 175.7 0.2 1 494 . 67 ALA N N 130.0 0.15 1 495 . 67 ALA H H 9.67 0.02 1 496 . 67 ALA CA C 50.9 0.2 1 497 . 67 ALA HA H 5.26 0.02 1 498 . 67 ALA HB H 1.13 0.02 1 499 . 67 ALA CB C 20.4 0.2 1 500 . 67 ALA C C 177.1 0.2 1 501 . 68 CYS N N 117.0 0.15 1 502 . 68 CYS H H 9.85 0.02 1 503 . 68 CYS CA C 57.3 0.2 1 504 . 68 CYS HA H 5.85 0.02 1 505 . 68 CYS CB C 32.8 0.2 1 506 . 68 CYS HB2 H 3.03 0.02 1 507 . 68 CYS HB3 H 3.03 0.02 1 508 . 68 CYS C C 174.1 0.2 1 509 . 69 LEU N N 126.2 0.15 1 510 . 69 LEU H H 8.40 0.02 1 511 . 69 LEU CA C 54.2 0.2 1 512 . 69 LEU HA H 5.18 0.02 1 513 . 69 LEU CB C 42.6 0.2 1 514 . 69 LEU HB2 H 1.64 0.02 2 515 . 69 LEU HB3 H 0.91 0.02 2 516 . 69 LEU CG C 27.7 0.2 1 517 . 69 LEU HG H 1.61 0.02 1 518 . 69 LEU HD1 H 0.54 0.02 2 519 . 69 LEU HD2 H 0.73 0.02 2 520 . 69 LEU CD1 C 26.3 0.2 1 521 . 69 LEU CD2 C 22.7 0.2 1 522 . 69 LEU C C 175.1 0.2 1 523 . 70 VAL N N 128.3 0.15 1 524 . 70 VAL H H 9.84 0.02 1 525 . 70 VAL CA C 61.4 0.2 1 526 . 70 VAL HA H 5.07 0.02 1 527 . 70 VAL CB C 36.4 0.2 1 528 . 70 VAL HB H 2.08 0.02 1 529 . 70 VAL HG1 H 1.14 0.02 2 530 . 70 VAL HG2 H 0.94 0.02 2 531 . 70 VAL CG1 C 22.0 0.2 1 532 . 70 VAL CG2 C 21.8 0.2 1 533 . 70 VAL C C 175.2 0.2 1 534 . 71 LYS N N 128.1 0.15 1 535 . 71 LYS H H 9.24 0.02 1 536 . 71 LYS CA C 56.1 0.2 1 537 . 71 LYS HA H 4.08 0.02 1 538 . 71 LYS CB C 34.3 0.2 1 539 . 71 LYS HB2 H 2.06 0.02 1 540 . 71 LYS HB3 H 2.06 0.02 1 541 . 71 LYS CG C 25.4 0.2 1 542 . 71 LYS HG2 H 0.76 0.02 2 543 . 71 LYS HG3 H 1.03 0.02 2 544 . 71 LYS CD C 30.3 0.2 1 545 . 71 LYS HD2 H 1.69 0.02 1 546 . 71 LYS HD3 H 1.69 0.02 1 547 . 71 LYS CE C 42.9 0.2 1 548 . 71 LYS HE2 H 2.65 0.02 1 549 . 71 LYS HE3 H 2.65 0.02 1 550 . 71 LYS C C 173.6 0.2 1 551 . 72 ASP N N 131.5 0.15 1 552 . 72 ASP H H 8.69 0.02 1 553 . 72 ASP CA C 52.2 0.2 1 554 . 72 ASP HA H 5.13 0.02 1 555 . 72 ASP CB C 43.1 0.2 1 556 . 72 ASP HB2 H 2.07 0.02 2 557 . 72 ASP HB3 H 3.25 0.02 2 558 . 72 ASP C C 174.9 0.2 1 559 . 73 ASN N N 120.3 0.15 1 560 . 73 ASN H H 7.36 0.02 1 561 . 73 ASN CA C 59.2 0.2 1 562 . 73 ASN HA H 4.85 0.02 1 563 . 73 ASN CB C 37.2 0.2 1 564 . 73 ASN HB2 H 3.11 0.02 2 565 . 73 ASN HB3 H 2.42 0.02 2 566 . 73 ASN ND2 N 113.2 0.15 1 567 . 73 ASN HD21 H 7.68 0.02 2 568 . 73 ASN HD22 H 6.82 0.02 2 569 . 74 PRO CD C 50.0 0.2 1 570 . 74 PRO CA C 66.6 0.2 1 571 . 74 PRO HA H 4.28 0.02 1 572 . 74 PRO CB C 31.5 0.2 1 573 . 74 PRO HB2 H 2.32 0.02 2 574 . 74 PRO HB3 H 1.78 0.02 2 575 . 74 PRO CG C 28.8 0.2 1 576 . 74 PRO HG2 H 2.14 0.02 2 577 . 74 PRO HG3 H 1.85 0.02 2 578 . 74 PRO HD2 H 4.17 0.02 2 579 . 74 PRO HD3 H 3.39 0.02 2 580 . 74 PRO C C 178.7 0.2 1 581 . 75 GLN N N 112.4 0.15 1 582 . 75 GLN H H 7.91 0.02 1 583 . 75 GLN CA C 56.7 0.2 1 584 . 75 GLN HA H 4.17 0.02 1 585 . 75 GLN CB C 29.4 0.2 1 586 . 75 GLN HB2 H 2.24 0.02 2 587 . 75 GLN HB3 H 1.44 0.02 2 588 . 75 GLN CG C 35.7 0.2 1 589 . 75 GLN HG2 H 1.95 0.02 2 590 . 75 GLN HG3 H 2.38 0.02 2 591 . 75 GLN NE2 N 112.7 0.15 1 592 . 75 GLN HE21 H 7.10 0.02 2 593 . 75 GLN HE22 H 6.80 0.02 2 594 . 75 GLN C C 173.7 0.2 1 595 . 76 ARG N N 115.9 0.15 1 596 . 76 ARG H H 7.75 0.02 1 597 . 76 ARG CA C 55.3 0.2 1 598 . 76 ARG HA H 2.30 0.02 1 599 . 76 ARG HB2 H 1.79 0.02 1 600 . 76 ARG HB3 H 1.79 0.02 1 601 . 76 ARG CG C 27.7 0.2 1 602 . 76 ARG HG2 H 1.40 0.02 1 603 . 76 ARG HG3 H 1.40 0.02 1 604 . 76 ARG CD C 44.1 0.2 1 605 . 76 ARG HD2 H 3.18 0.02 1 606 . 76 ARG HD3 H 3.18 0.02 1 607 . 76 ARG C C 174.5 0.2 1 608 . 77 SER N N 106.1 0.15 1 609 . 77 SER H H 7.14 0.02 1 610 . 77 SER CA C 55.5 0.2 1 611 . 77 SER HA H 4.25 0.02 1 612 . 77 SER CB C 63.5 0.2 1 613 . 77 SER HB2 H 3.49 0.02 2 614 . 77 SER HB3 H 3.07 0.02 2 615 . 77 SER C C 172.4 0.2 1 616 . 78 TYR N N 117.1 0.15 1 617 . 78 TYR H H 8.16 0.02 1 618 . 78 TYR CA C 56.7 0.2 1 619 . 78 TYR HA H 5.70 0.02 1 620 . 78 TYR CB C 42.8 0.2 1 621 . 78 TYR HB2 H 2.63 0.02 1 622 . 78 TYR HB3 H 2.63 0.02 1 623 . 78 TYR HD1 H 7.14 0.02 1 624 . 78 TYR HD2 H 7.14 0.02 1 625 . 78 TYR HE1 H 6.77 0.02 1 626 . 78 TYR HE2 H 6.77 0.02 1 627 . 78 TYR CD1 C 133.7 0.2 1 628 . 78 TYR CE1 C 118.5 0.2 1 629 . 78 TYR C C 174.8 0.2 1 630 . 79 PHE N N 117.2 0.15 1 631 . 79 PHE H H 9.29 0.02 1 632 . 79 PHE CA C 56.2 0.2 1 633 . 79 PHE HA H 5.04 0.02 1 634 . 79 PHE CB C 45.0 0.2 1 635 . 79 PHE HB2 H 2.75 0.02 2 636 . 79 PHE HB3 H 2.51 0.02 2 637 . 79 PHE HD1 H 6.85 0.02 1 638 . 79 PHE HD2 H 6.85 0.02 1 639 . 79 PHE HE1 H 7.03 0.02 1 640 . 79 PHE HE2 H 7.03 0.02 1 641 . 79 PHE CD1 C 131.4 0.2 1 642 . 79 PHE CE1 C 131.5 0.2 1 643 . 79 PHE C C 174.9 0.2 1 644 . 80 LEU N N 121.1 0.15 1 645 . 80 LEU H H 9.12 0.02 1 646 . 80 LEU CA C 54.1 0.2 1 647 . 80 LEU HA H 5.49 0.02 1 648 . 80 LEU CB C 43.7 0.2 1 649 . 80 LEU HB2 H 2.03 0.02 2 650 . 80 LEU HB3 H 1.49 0.02 2 651 . 80 LEU CG C 27.2 0.2 1 652 . 80 LEU HG H 1.63 0.02 1 653 . 80 LEU HD1 H 1.06 0.02 2 654 . 80 LEU HD2 H 0.83 0.02 2 655 . 80 LEU CD1 C 24.5 0.2 1 656 . 80 LEU CD2 C 26.7 0.2 1 657 . 80 LEU C C 176.0 0.2 1 658 . 81 ARG N N 123.0 0.15 1 659 . 81 ARG H H 9.21 0.02 1 660 . 81 ARG CA C 55.4 0.2 1 661 . 81 ARG HA H 5.21 0.02 1 662 . 81 ARG CB C 36.3 0.2 1 663 . 81 ARG HB2 H 1.41 0.02 2 664 . 81 ARG HB3 H 1.22 0.02 2 665 . 81 ARG HG2 H 1.65 0.02 2 666 . 81 ARG HG3 H 1.92 0.02 2 667 . 81 ARG CD C 43.6 0.2 1 668 . 81 ARG HD2 H 3.10 0.02 1 669 . 81 ARG HD3 H 3.10 0.02 1 670 . 81 ARG NE N 119.9 0.15 1 671 . 81 ARG HE H 8.00 0.02 1 672 . 81 ARG C C 174.5 0.2 1 673 . 82 ILE N N 120.6 0.15 1 674 . 82 ILE H H 8.72 0.02 1 675 . 82 ILE CA C 59.7 0.2 1 676 . 82 ILE HA H 5.26 0.02 1 677 . 82 ILE CB C 39.8 0.2 1 678 . 82 ILE HB H 1.71 0.02 1 679 . 82 ILE HG2 H 0.59 0.02 1 680 . 82 ILE CG2 C 17.9 0.2 1 681 . 82 ILE CG1 C 29.2 0.2 1 682 . 82 ILE HG12 H 1.67 0.02 2 683 . 82 ILE HG13 H 0.86 0.02 2 684 . 82 ILE HD1 H 0.50 0.02 1 685 . 82 ILE CD1 C 15.6 0.2 1 686 . 82 ILE C C 174.3 0.2 1 687 . 83 PHE N N 126.1 0.15 1 688 . 83 PHE H H 9.05 0.02 1 689 . 83 PHE CA C 55.8 0.2 1 690 . 83 PHE HA H 5.46 0.02 1 691 . 83 PHE CB C 42.5 0.2 1 692 . 83 PHE HB2 H 2.76 0.02 2 693 . 83 PHE HB3 H 2.88 0.02 2 694 . 83 PHE HD1 H 7.35 0.02 1 695 . 83 PHE HD2 H 7.35 0.02 1 696 . 83 PHE HE1 H 7.27 0.02 1 697 . 83 PHE HE2 H 7.27 0.02 1 698 . 83 PHE CD1 C 132.9 0.2 1 699 . 83 PHE CE1 C 131.4 0.2 1 700 . 83 PHE CZ C 128.7 0.2 1 701 . 83 PHE HZ H 6.92 0.02 1 702 . 83 PHE C C 175.6 0.2 1 703 . 84 ASP N N 123.4 0.15 1 704 . 84 ASP H H 9.39 0.02 1 705 . 84 ASP CA C 54.9 0.2 1 706 . 84 ASP HA H 4.85 0.02 1 707 . 84 ASP CB C 44.0 0.2 1 708 . 84 ASP HB2 H 3.35 0.02 2 709 . 84 ASP HB3 H 2.75 0.02 2 710 . 84 ASP C C 178.7 0.2 1 711 . 85 ILE N N 127.3 0.15 1 712 . 85 ILE H H 8.97 0.02 1 713 . 85 ILE CA C 64.0 0.2 1 714 . 85 ILE HA H 3.94 0.02 1 715 . 85 ILE CB C 39.9 0.2 1 716 . 85 ILE HB H 1.82 0.02 1 717 . 85 ILE HG2 H 1.02 0.02 1 718 . 85 ILE CG2 C 17.6 0.2 1 719 . 85 ILE CG1 C 29.6 0.2 1 720 . 85 ILE HG12 H 1.63 0.02 2 721 . 85 ILE HG13 H 1.35 0.02 2 722 . 85 ILE HD1 H 0.95 0.02 1 723 . 85 ILE CD1 C 14.2 0.2 1 724 . 85 ILE C C 176.0 0.2 1 725 . 86 LYS N N 121.0 0.15 1 726 . 86 LYS H H 8.93 0.02 1 727 . 86 LYS CA C 58.3 0.2 1 728 . 86 LYS HA H 4.37 0.02 1 729 . 86 LYS CB C 33.0 0.2 1 730 . 86 LYS HB2 H 1.90 0.02 2 731 . 86 LYS HB3 H 1.83 0.02 2 732 . 86 LYS CG C 24.9 0.2 1 733 . 86 LYS HG2 H 1.49 0.02 2 734 . 86 LYS HG3 H 1.43 0.02 2 735 . 86 LYS CD C 29.5 0.2 1 736 . 86 LYS HD2 H 1.82 0.02 2 737 . 86 LYS HD3 H 1.75 0.02 2 738 . 86 LYS CE C 42.0 0.2 1 739 . 86 LYS HE2 H 3.04 0.02 1 740 . 86 LYS HE3 H 3.04 0.02 1 741 . 86 LYS C C 178.2 0.2 1 742 . 87 ASP N N 115.6 0.15 1 743 . 87 ASP H H 8.24 0.02 1 744 . 87 ASP CA C 53.3 0.2 1 745 . 87 ASP HA H 4.86 0.02 1 746 . 87 ASP CB C 42.4 0.2 1 747 . 87 ASP HB2 H 2.51 0.02 2 748 . 87 ASP HB3 H 3.06 0.02 2 749 . 87 ASP C C 178.2 0.2 1 750 . 88 GLY N N 108.5 0.15 1 751 . 88 GLY H H 8.01 0.02 1 752 . 88 GLY CA C 46.6 0.2 1 753 . 88 GLY HA2 H 3.99 0.02 2 754 . 88 GLY HA3 H 4.11 0.02 2 755 . 89 LYS N N 115.7 0.15 1 756 . 89 LYS H H 8.23 0.02 1 757 . 89 LYS CA C 57.4 0.2 1 758 . 89 LYS HA H 4.31 0.02 1 759 . 89 LYS CB C 33.4 0.2 1 760 . 89 LYS HB2 H 2.02 0.02 2 761 . 89 LYS HB3 H 1.82 0.02 2 762 . 89 LYS CG C 25.2 0.2 1 763 . 89 LYS HG2 H 1.54 0.02 2 764 . 89 LYS HG3 H 1.46 0.02 2 765 . 89 LYS CD C 29.8 0.2 1 766 . 89 LYS HD2 H 1.88 0.02 2 767 . 89 LYS HD3 H 1.81 0.02 2 768 . 89 LYS CE C 42.3 0.2 1 769 . 89 LYS HE2 H 3.05 0.02 1 770 . 89 LYS HE3 H 3.05 0.02 1 771 . 89 LYS C C 176.5 0.2 1 772 . 90 LEU N N 123.9 0.15 1 773 . 90 LEU H H 8.71 0.02 1 774 . 90 LEU CA C 56.6 0.2 1 775 . 90 LEU HA H 4.21 0.02 1 776 . 90 LEU CB C 42.1 0.2 1 777 . 90 LEU HB2 H 1.88 0.02 2 778 . 90 LEU HB3 H 1.51 0.02 2 779 . 90 LEU CG C 27.0 0.2 1 780 . 90 LEU HG H 1.20 0.02 1 781 . 90 LEU HD1 H 0.73 0.02 2 782 . 90 LEU HD2 H 0.53 0.02 2 783 . 90 LEU CD1 C 26.3 0.2 1 784 . 90 LEU CD2 C 24.0 0.2 1 785 . 90 LEU C C 176.9 0.2 1 786 . 91 LEU N N 128.0 0.15 1 787 . 91 LEU H H 9.44 0.02 1 788 . 91 LEU CA C 55.4 0.2 1 789 . 91 LEU HA H 4.60 0.02 1 790 . 91 LEU CB C 44.6 0.2 1 791 . 91 LEU HB2 H 1.62 0.02 1 792 . 91 LEU HB3 H 1.62 0.02 1 793 . 91 LEU CG C 26.6 0.2 1 794 . 91 LEU HG H 1.01 0.02 1 795 . 91 LEU HD1 H 0.99 0.02 2 796 . 91 LEU CD1 C 22.5 0.2 1 797 . 91 LEU C C 177.6 0.2 1 798 . 92 TRP N N 119.0 0.15 1 799 . 92 TRP H H 7.51 0.02 1 800 . 92 TRP CA C 58.2 0.2 1 801 . 92 TRP HA H 4.52 0.02 1 802 . 92 TRP CB C 32.1 0.2 1 803 . 92 TRP HB2 H 3.44 0.02 2 804 . 92 TRP HB3 H 2.58 0.02 2 805 . 92 TRP CD1 C 127.1 0.2 1 806 . 92 TRP CE3 C 120.7 0.2 1 807 . 92 TRP NE1 N 128.6 0.15 1 808 . 92 TRP HD1 H 7.18 0.02 1 809 . 92 TRP HE3 H 7.30 0.02 1 810 . 92 TRP CZ3 C 120.7 0.2 1 811 . 92 TRP CZ2 C 115.0 0.2 1 812 . 92 TRP HE1 H 10.21 0.02 1 813 . 92 TRP HZ3 H 6.85 0.02 1 814 . 92 TRP CH2 C 124.2 0.2 1 815 . 92 TRP HZ2 H 7.66 0.02 1 816 . 92 TRP HH2 H 7.31 0.02 1 817 . 92 TRP C C 172.8 0.2 1 818 . 93 GLU N N 125.5 0.15 1 819 . 93 GLU H H 7.77 0.02 1 820 . 93 GLU CA C 54.8 0.2 1 821 . 93 GLU HA H 5.07 0.02 1 822 . 93 GLU CB C 35.6 0.2 1 823 . 93 GLU HB2 H 1.90 0.02 1 824 . 93 GLU HB3 H 1.90 0.02 1 825 . 93 GLU CG C 37.1 0.2 1 826 . 93 GLU HG2 H 1.98 0.02 2 827 . 93 GLU HG3 H 2.13 0.02 2 828 . 93 GLU C C 172.4 0.2 1 829 . 94 GLN N N 122.1 0.15 1 830 . 94 GLN H H 8.89 0.02 1 831 . 94 GLN CA C 53.7 0.2 1 832 . 94 GLN HA H 4.59 0.02 1 833 . 94 GLN HB2 H 2.35 0.02 2 834 . 94 GLN HB3 H 1.74 0.02 2 835 . 94 GLN CG C 34.6 0.2 1 836 . 94 GLN HG2 H 2.66 0.02 2 837 . 94 GLN HG3 H 2.17 0.02 2 838 . 94 GLN NE2 N 118.4 0.15 1 839 . 94 GLN HE21 H 9.28 0.02 2 840 . 94 GLN HE22 H 8.93 0.02 2 841 . 94 GLN C C 174.3 0.2 1 842 . 95 GLU N N 132.0 0.15 1 843 . 95 GLU H H 10.35 0.02 1 844 . 95 GLU CA C 57.1 0.2 1 845 . 95 GLU HA H 3.74 0.02 1 846 . 95 GLU CB C 29.8 0.2 1 847 . 95 GLU HB2 H 1.97 0.02 1 848 . 95 GLU HB3 H 1.97 0.02 1 849 . 95 GLU CG C 35.8 0.2 1 850 . 95 GLU HG2 H 1.76 0.02 2 851 . 95 GLU HG3 H 1.33 0.02 2 852 . 95 GLU C C 177.1 0.2 1 853 . 96 LEU N N 126.8 0.15 1 854 . 96 LEU H H 8.15 0.02 1 855 . 96 LEU CA C 54.0 0.2 1 856 . 96 LEU HA H 3.56 0.02 1 857 . 96 LEU CB C 37.9 0.2 1 858 . 96 LEU HB2 H 1.45 0.02 2 859 . 96 LEU HB3 H 0.71 0.02 2 860 . 96 LEU CG C 27.1 0.2 1 861 . 96 LEU HG H 0.68 0.02 1 862 . 96 LEU HD1 H 0.31 0.02 2 863 . 96 LEU HD2 H -0.24 0.02 2 864 . 96 LEU CD1 C 25.4 0.2 1 865 . 96 LEU CD2 C 22.9 0.2 1 866 . 96 LEU C C 174.5 0.2 1 867 . 97 TYR N N 123.2 0.15 1 868 . 97 TYR H H 6.72 0.02 1 869 . 97 TYR CA C 55.0 0.2 1 870 . 97 TYR HA H 4.35 0.02 1 871 . 97 TYR CB C 37.2 0.2 1 872 . 97 TYR HB2 H 2.23 0.02 2 873 . 97 TYR HB3 H 3.09 0.02 2 874 . 97 TYR HD1 H 7.33 0.02 1 875 . 97 TYR HD2 H 7.33 0.02 1 876 . 97 TYR HE1 H 7.07 0.02 1 877 . 97 TYR HE2 H 7.07 0.02 1 878 . 97 TYR CD1 C 135.0 0.2 1 879 . 97 TYR CE1 C 118.8 0.2 1 880 . 97 TYR C C 174.5 0.2 1 881 . 98 ASN N N 118.0 0.15 1 882 . 98 ASN H H 8.88 0.02 1 883 . 98 ASN CA C 55.5 0.2 1 884 . 98 ASN HA H 4.56 0.02 1 885 . 98 ASN CB C 38.2 0.2 1 886 . 98 ASN HB2 H 2.83 0.02 1 887 . 98 ASN HB3 H 2.83 0.02 1 888 . 99 ASN CA C 55.0 0.2 1 889 . 99 ASN HA H 4.42 0.02 1 890 . 99 ASN CB C 36.7 0.2 1 891 . 99 ASN HB2 H 3.21 0.02 2 892 . 99 ASN HB3 H 3.14 0.02 2 893 . 99 ASN C C 173.8 0.2 1 894 . 100 PHE N N 120.3 0.15 1 895 . 100 PHE H H 7.27 0.02 1 896 . 100 PHE CA C 60.2 0.2 1 897 . 100 PHE HA H 3.85 0.02 1 898 . 100 PHE CB C 39.5 0.2 1 899 . 100 PHE HB2 H 2.93 0.02 2 900 . 100 PHE HB3 H 2.56 0.02 2 901 . 100 PHE HD1 H 6.26 0.02 1 902 . 100 PHE HD2 H 6.26 0.02 1 903 . 100 PHE HE1 H 6.91 0.02 1 904 . 100 PHE HE2 H 6.91 0.02 1 905 . 100 PHE CD1 C 131.9 0.2 1 906 . 100 PHE CE1 C 130.3 0.2 1 907 . 100 PHE CZ C 129.7 0.2 1 908 . 100 PHE HZ H 6.18 0.02 1 909 . 100 PHE C C 174.4 0.2 1 910 . 101 VAL N N 127.8 0.15 1 911 . 101 VAL H H 7.57 0.02 1 912 . 101 VAL CA C 62.1 0.2 1 913 . 101 VAL HA H 4.18 0.02 1 914 . 101 VAL CB C 34.3 0.2 1 915 . 101 VAL HB H 1.89 0.02 1 916 . 101 VAL HG1 H 0.92 0.02 2 917 . 101 VAL HG2 H 1.02 0.02 2 918 . 101 VAL CG1 C 21.4 0.2 1 919 . 101 VAL CG2 C 21.2 0.2 1 920 . 101 VAL C C 172.9 0.2 1 921 . 102 TYR N N 130.1 0.15 1 922 . 102 TYR H H 8.59 0.02 1 923 . 102 TYR CA C 57.6 0.2 1 924 . 102 TYR HA H 4.77 0.02 1 925 . 102 TYR CB C 41.8 0.2 1 926 . 102 TYR HB2 H 3.08 0.02 2 927 . 102 TYR HB3 H 2.55 0.02 2 928 . 102 TYR HD1 H 6.87 0.02 1 929 . 102 TYR HD2 H 6.87 0.02 1 930 . 102 TYR HE1 H 6.70 0.02 1 931 . 102 TYR HE2 H 6.70 0.02 1 932 . 102 TYR CD1 C 133.0 0.2 1 933 . 102 TYR CE1 C 119.4 0.2 1 934 . 102 TYR HH H 12.69 0.02 1 935 . 102 TYR C C 174.9 0.2 1 936 . 103 ASN N N 125.6 0.15 1 937 . 103 ASN H H 8.94 0.02 1 938 . 103 ASN CA C 52.8 0.2 1 939 . 103 ASN HA H 5.05 0.02 1 940 . 103 ASN CB C 41.1 0.2 1 941 . 103 ASN HB2 H 3.33 0.02 2 942 . 103 ASN HB3 H 2.64 0.02 2 943 . 103 ASN ND2 N 114.5 0.15 1 944 . 103 ASN HD21 H 6.86 0.02 2 945 . 103 ASN HD22 H 7.08 0.02 2 946 . 104 SER H H 9.14 0.02 1 947 . 104 SER CA C 54.0 0.2 1 948 . 104 SER HA H 5.34 0.02 1 949 . 104 SER CB C 64.0 0.2 1 950 . 104 SER HB2 H 3.60 0.02 2 951 . 104 SER HB3 H 3.29 0.02 2 952 . 105 PRO CD C 50.8 0.2 1 953 . 105 PRO CA C 64.6 0.2 1 954 . 105 PRO HA H 4.51 0.02 1 955 . 105 PRO CB C 32.7 0.2 1 956 . 105 PRO HB2 H 2.57 0.02 2 957 . 105 PRO HB3 H 2.04 0.02 2 958 . 105 PRO CG C 27.9 0.2 1 959 . 105 PRO HG2 H 2.35 0.02 2 960 . 105 PRO HG3 H 2.19 0.02 2 961 . 105 PRO HD2 H 4.48 0.02 2 962 . 105 PRO HD3 H 3.43 0.02 2 963 . 105 PRO C C 178.2 0.2 1 964 . 106 ARG N N 112.7 0.15 1 965 . 106 ARG H H 7.92 0.02 1 966 . 106 ARG CA C 52.8 0.2 1 967 . 106 ARG HA H 4.19 0.02 1 968 . 106 ARG CB C 34.3 0.2 1 969 . 106 ARG HB2 H 1.02 0.02 2 970 . 106 ARG HB3 H 1.37 0.02 2 971 . 106 ARG HG2 H 1.43 0.02 1 972 . 106 ARG HG3 H 1.43 0.02 1 973 . 107 GLY CA C 47.5 0.2 1 974 . 107 GLY HA2 H 3.96 0.02 2 975 . 107 GLY HA3 H 4.12 0.02 2 976 . 107 GLY C C 174.0 0.2 1 977 . 108 TYR N N 108.3 0.15 1 978 . 108 TYR H H 6.29 0.02 1 979 . 108 TYR CA C 54.3 0.2 1 980 . 108 TYR HA H 4.58 0.02 1 981 . 108 TYR CB C 38.9 0.2 1 982 . 108 TYR HB2 H 4.00 0.02 2 983 . 108 TYR HB3 H 2.62 0.02 2 984 . 108 TYR HD1 H 7.37 0.02 1 985 . 108 TYR HD2 H 7.37 0.02 1 986 . 108 TYR HE1 H 6.86 0.02 1 987 . 108 TYR HE2 H 6.86 0.02 1 988 . 108 TYR CD1 C 135.1 0.2 1 989 . 108 TYR CE1 C 119.2 0.2 1 990 . 108 TYR C C 172.8 0.2 1 991 . 109 PHE N N 125.6 0.15 1 992 . 109 PHE H H 6.85 0.02 1 993 . 109 PHE CA C 57.7 0.2 1 994 . 109 PHE HA H 5.66 0.02 1 995 . 109 PHE CB C 43.7 0.2 1 996 . 109 PHE HB2 H 2.34 0.02 2 997 . 109 PHE HB3 H 2.56 0.02 2 998 . 109 PHE HD1 H 6.84 0.02 1 999 . 109 PHE HD2 H 6.84 0.02 1 1000 . 109 PHE HE1 H 6.43 0.02 1 1001 . 109 PHE HE2 H 6.43 0.02 1 1002 . 109 PHE CD1 C 131.6 0.2 1 1003 . 109 PHE CE1 C 131.4 0.2 1 1004 . 109 PHE C C 172.3 0.2 1 1005 . 110 HIS N N 126.9 0.15 1 1006 . 110 HIS H H 8.60 0.02 1 1007 . 110 HIS CA C 52.5 0.2 1 1008 . 110 HIS HA H 5.75 0.02 1 1009 . 110 HIS CB C 34.3 0.2 1 1010 . 110 HIS HB2 H 3.16 0.02 1 1011 . 110 HIS HB3 H 3.16 0.02 1 1012 . 110 HIS CD2 C 115.1 0.2 1 1013 . 110 HIS HD2 H 7.02 0.02 1 1014 . 110 HIS NE2 N 129.6 0.15 1 1015 . 110 HIS CE1 C 138.2 0.2 1 1016 . 110 HIS HE1 H 7.73 0.02 1 1017 . 110 HIS HE2 H 10.87 0.02 1 1018 . 110 HIS C C 174.9 0.2 1 1019 . 111 THR N N 111.0 0.15 1 1020 . 111 THR H H 8.38 0.02 1 1021 . 111 THR CA C 59.1 0.2 1 1022 . 111 THR HA H 5.25 0.02 1 1023 . 111 THR CB C 72.7 0.2 1 1024 . 111 THR HB H 4.43 0.02 1 1025 . 111 THR HG2 H 1.02 0.02 1 1026 . 111 THR HG1 H 6.01 0.02 1 1027 . 111 THR CG2 C 22.8 0.2 1 1028 . 111 THR C C 173.0 0.2 1 1029 . 112 PHE N N 113.9 0.15 1 1030 . 112 PHE H H 8.32 0.02 1 1031 . 112 PHE CA C 56.4 0.2 1 1032 . 112 PHE HA H 4.77 0.02 1 1033 . 112 PHE CB C 41.1 0.2 1 1034 . 112 PHE HB2 H 3.80 0.02 2 1035 . 112 PHE HB3 H 2.71 0.02 2 1036 . 112 PHE HD1 H 7.01 0.02 1 1037 . 112 PHE HD2 H 7.01 0.02 1 1038 . 112 PHE HE1 H 7.41 0.02 1 1039 . 112 PHE HE2 H 7.41 0.02 1 1040 . 112 PHE CD1 C 134.0 0.2 1 1041 . 112 PHE CE1 C 130.4 0.2 1 1042 . 112 PHE C C 173.2 0.2 1 1043 . 113 ALA N N 122.4 0.15 1 1044 . 113 ALA H H 9.14 0.02 1 1045 . 113 ALA CA C 52.5 0.2 1 1046 . 113 ALA HA H 4.80 0.02 1 1047 . 113 ALA HB H 1.65 0.02 1 1048 . 113 ALA CB C 17.9 0.2 1 1049 . 113 ALA C C 178.0 0.2 1 1050 . 114 GLY N N 116.6 0.15 1 1051 . 114 GLY H H 8.93 0.02 1 1052 . 114 GLY CA C 44.0 0.2 1 1053 . 114 GLY HA2 H 4.56 0.02 2 1054 . 114 GLY HA3 H 5.11 0.02 2 1055 . 114 GLY C C 174.3 0.2 1 1056 . 115 ASP N N 119.7 0.15 1 1057 . 115 ASP H H 8.77 0.02 1 1058 . 115 ASP CA C 59.0 0.2 1 1059 . 115 ASP HA H 4.73 0.02 1 1060 . 115 ASP CB C 42.1 0.2 1 1061 . 115 ASP HB2 H 2.93 0.02 2 1062 . 115 ASP HB3 H 3.04 0.02 2 1063 . 116 THR H H 9.11 0.02 1 1064 . 116 THR CA C 61.8 0.2 1 1065 . 116 THR HA H 4.82 0.02 1 1066 . 116 THR CB C 71.5 0.2 1 1067 . 116 THR HB H 4.43 0.02 1 1068 . 116 THR HG2 H 1.27 0.02 1 1069 . 116 THR CG2 C 21.9 0.2 1 1070 . 116 THR C C 173.3 0.2 1 1071 . 117 CYS N N 115.8 0.15 1 1072 . 117 CYS H H 7.43 0.02 1 1073 . 117 CYS CA C 55.8 0.2 1 1074 . 117 CYS HA H 3.34 0.02 1 1075 . 117 CYS CB C 30.1 0.2 1 1076 . 117 CYS HB2 H 3.01 0.02 1 1077 . 117 CYS HB3 H 3.01 0.02 1 1078 . 117 CYS C C 172.9 0.2 1 1079 . 118 GLN N N 122.1 0.15 1 1080 . 118 GLN H H 8.84 0.02 1 1081 . 118 GLN CA C 57.1 0.2 1 1082 . 118 GLN HA H 4.85 0.02 1 1083 . 118 GLN CB C 27.9 0.2 1 1084 . 118 GLN HB2 H 2.06 0.02 1 1085 . 118 GLN HB3 H 2.06 0.02 1 1086 . 118 GLN CG C 32.5 0.2 1 1087 . 118 GLN HG2 H 2.69 0.02 2 1088 . 118 GLN HG3 H 2.84 0.02 2 1089 . 118 GLN NE2 N 107.3 0.15 1 1090 . 118 GLN HE21 H 6.77 0.02 2 1091 . 118 GLN HE22 H 6.83 0.02 2 1092 . 118 GLN C C 175.4 0.2 1 1093 . 119 VAL N N 125.5 0.15 1 1094 . 119 VAL H H 9.06 0.02 1 1095 . 119 VAL CA C 61.1 0.2 1 1096 . 119 VAL HA H 5.02 0.02 1 1097 . 119 VAL CB C 35.3 0.2 1 1098 . 119 VAL HB H 1.42 0.02 1 1099 . 119 VAL HG1 H 1.04 0.02 2 1100 . 119 VAL HG2 H 0.84 0.02 2 1101 . 119 VAL CG1 C 22.3 0.2 1 1102 . 119 VAL CG2 C 23.4 0.2 1 1103 . 119 VAL C C 172.9 0.2 1 1104 . 120 ALA N N 122.9 0.15 1 1105 . 120 ALA H H 8.56 0.02 1 1106 . 120 ALA CA C 49.9 0.2 1 1107 . 120 ALA HA H 4.75 0.02 1 1108 . 120 ALA HB H -0.44 0.02 1 1109 . 120 ALA CB C 25.0 0.2 1 1110 . 120 ALA C C 175.6 0.2 1 1111 . 121 LEU N N 118.1 0.15 1 1112 . 121 LEU H H 8.65 0.02 1 1113 . 121 LEU CA C 52.7 0.2 1 1114 . 121 LEU HA H 4.49 0.02 1 1115 . 121 LEU CB C 44.4 0.2 1 1116 . 121 LEU HB2 H 1.72 0.02 2 1117 . 121 LEU HB3 H 0.42 0.02 2 1118 . 121 LEU CG C 26.1 0.2 1 1119 . 121 LEU HG H 1.19 0.02 1 1120 . 121 LEU CD1 C 24.0 0.2 1 1121 . 121 LEU HD1 H 0.58 0.02 1 1122 . 121 LEU HD2 H 0.58 0.02 1 1123 . 121 LEU C C 173.6 0.2 1 1124 . 122 ASN N N 120.4 0.15 1 1125 . 122 ASN H H 8.74 0.02 1 1126 . 122 ASN CA C 51.4 0.2 1 1127 . 122 ASN HA H 5.83 0.02 1 1128 . 122 ASN CB C 42.3 0.2 1 1129 . 122 ASN HB2 H 2.46 0.02 2 1130 . 122 ASN HB3 H 3.28 0.02 2 1131 . 122 ASN ND2 N 108.0 0.15 1 1132 . 122 ASN HD21 H 6.74 0.02 2 1133 . 122 ASN HD22 H 6.94 0.02 2 1134 . 122 ASN C C 175.8 0.2 1 1135 . 123 PHE N N 127.5 0.15 1 1136 . 123 PHE H H 9.49 0.02 1 1137 . 123 PHE CA C 58.7 0.2 1 1138 . 123 PHE HA H 4.53 0.02 1 1139 . 123 PHE CB C 40.8 0.2 1 1140 . 123 PHE HB2 H 3.33 0.02 2 1141 . 123 PHE HB3 H 2.75 0.02 2 1142 . 123 PHE HD1 H 6.95 0.02 1 1143 . 123 PHE HD2 H 6.95 0.02 1 1144 . 123 PHE HE1 H 6.85 0.02 1 1145 . 123 PHE HE2 H 6.85 0.02 1 1146 . 123 PHE CD1 C 131.4 0.2 1 1147 . 123 PHE CE1 C 131.4 0.2 1 1148 . 123 PHE CZ C 131.7 0.2 1 1149 . 123 PHE HZ H 6.41 0.02 1 1150 . 123 PHE C C 175.3 0.2 1 1151 . 124 ALA N N 124.3 0.15 1 1152 . 124 ALA H H 7.94 0.02 1 1153 . 124 ALA CA C 54.0 0.2 1 1154 . 124 ALA HA H 4.21 0.02 1 1155 . 124 ALA HB H 1.48 0.02 1 1156 . 124 ALA CB C 19.2 0.2 1 1157 . 124 ALA C C 177.8 0.2 1 1158 . 125 ASN N N 116.0 0.15 1 1159 . 125 ASN H H 9.11 0.02 1 1160 . 125 ASN CA C 52.4 0.2 1 1161 . 125 ASN HA H 5.06 0.02 1 1162 . 125 ASN CB C 41.4 0.2 1 1163 . 125 ASN HB2 H 2.95 0.02 2 1164 . 125 ASN HB3 H 2.84 0.02 2 1165 . 126 GLU N N 126.9 0.15 1 1166 . 126 GLU H H 9.27 0.02 1 1167 . 126 GLU CA C 60.3 0.2 1 1168 . 126 GLU HA H 3.93 0.02 1 1169 . 126 GLU CB C 30.1 0.2 1 1170 . 126 GLU HB2 H 2.18 0.02 1 1171 . 126 GLU HB3 H 2.18 0.02 1 1172 . 126 GLU CG C 37.6 0.2 1 1173 . 126 GLU HG2 H 2.38 0.02 2 1174 . 126 GLU HG3 H 2.28 0.02 2 1175 . 126 GLU C C 177.9 0.2 1 1176 . 127 GLU N N 120.1 0.15 1 1177 . 127 GLU H H 8.39 0.02 1 1178 . 127 GLU CA C 59.9 0.2 1 1179 . 127 GLU HA H 4.21 0.02 1 1180 . 127 GLU CB C 28.8 0.2 1 1181 . 127 GLU HB2 H 2.29 0.02 2 1182 . 127 GLU HB3 H 2.22 0.02 2 1183 . 127 GLU CG C 36.5 0.2 1 1184 . 127 GLU HG2 H 2.46 0.02 1 1185 . 127 GLU HG3 H 2.46 0.02 1 1186 . 127 GLU C C 180.3 0.2 1 1187 . 128 GLU N N 119.7 0.15 1 1188 . 128 GLU H H 8.10 0.02 1 1189 . 128 GLU CA C 59.4 0.2 1 1190 . 128 GLU HA H 4.23 0.02 1 1191 . 128 GLU CB C 30.3 0.2 1 1192 . 128 GLU HB2 H 2.59 0.02 2 1193 . 128 GLU HB3 H 2.41 0.02 2 1194 . 128 GLU CG C 37.5 0.2 1 1195 . 128 GLU HG2 H 2.67 0.02 2 1196 . 128 GLU HG3 H 2.54 0.02 2 1197 . 128 GLU C C 179.6 0.2 1 1198 . 129 ALA N N 122.7 0.15 1 1199 . 129 ALA H H 8.08 0.02 1 1200 . 129 ALA CA C 55.5 0.2 1 1201 . 129 ALA HA H 3.05 0.02 1 1202 . 129 ALA HB H 1.06 0.02 1 1203 . 129 ALA CB C 19.4 0.2 1 1204 . 129 ALA C C 179.9 0.2 1 1205 . 130 LYS N N 118.4 0.15 1 1206 . 130 LYS H H 8.10 0.02 1 1207 . 130 LYS CA C 60.1 0.2 1 1208 . 130 LYS HA H 4.07 0.02 1 1209 . 130 LYS CB C 32.6 0.2 1 1210 . 130 LYS HB2 H 2.03 0.02 1 1211 . 130 LYS HB3 H 2.03 0.02 1 1212 . 130 LYS CG C 25.2 0.2 1 1213 . 130 LYS HG2 H 1.55 0.02 1 1214 . 130 LYS HG3 H 1.55 0.02 1 1215 . 130 LYS CD C 29.5 0.2 1 1216 . 130 LYS HD2 H 1.82 0.02 1 1217 . 130 LYS HD3 H 1.82 0.02 1 1218 . 130 LYS CE C 42.5 0.2 1 1219 . 130 LYS HE2 H 3.07 0.02 1 1220 . 130 LYS HE3 H 3.07 0.02 1 1221 . 130 LYS C C 180.3 0.2 1 1222 . 131 LYS N N 120.7 0.15 1 1223 . 131 LYS H H 7.63 0.02 1 1224 . 131 LYS CA C 59.9 0.2 1 1225 . 131 LYS HA H 4.10 0.02 1 1226 . 131 LYS CB C 32.8 0.2 1 1227 . 131 LYS HB2 H 2.07 0.02 1 1228 . 131 LYS HB3 H 2.07 0.02 1 1229 . 131 LYS CG C 25.9 0.2 1 1230 . 131 LYS HG2 H 1.82 0.02 2 1231 . 131 LYS HG3 H 1.55 0.02 2 1232 . 131 LYS CD C 29.8 0.2 1 1233 . 131 LYS HD2 H 1.86 0.02 2 1234 . 131 LYS HD3 H 1.81 0.02 2 1235 . 131 LYS CE C 42.1 0.2 1 1236 . 131 LYS HE2 H 3.13 0.02 1 1237 . 131 LYS HE3 H 3.13 0.02 1 1238 . 131 LYS C C 178.8 0.2 1 1239 . 132 PHE N N 124.6 0.15 1 1240 . 132 PHE H H 8.64 0.02 1 1241 . 132 PHE CA C 61.8 0.2 1 1242 . 132 PHE HA H 4.30 0.02 1 1243 . 132 PHE CB C 41.1 0.2 1 1244 . 132 PHE HB2 H 3.22 0.02 1 1245 . 132 PHE HB3 H 3.22 0.02 1 1246 . 132 PHE HD1 H 7.37 0.02 1 1247 . 132 PHE HD2 H 7.37 0.02 1 1248 . 132 PHE HE1 H 6.96 0.02 1 1249 . 132 PHE HE2 H 6.96 0.02 1 1250 . 132 PHE CD1 C 132.8 0.2 1 1251 . 132 PHE CE1 C 130.0 0.2 1 1252 . 132 PHE CZ C 132.1 0.2 1 1253 . 132 PHE HZ H 6.42 0.02 1 1254 . 132 PHE C C 177.3 0.2 1 1255 . 133 ARG N N 116.8 0.15 1 1256 . 133 ARG H H 8.88 0.02 1 1257 . 133 ARG CA C 59.5 0.2 1 1258 . 133 ARG HA H 3.88 0.02 1 1259 . 133 ARG CB C 30.3 0.2 1 1260 . 133 ARG HB2 H 2.08 0.02 1 1261 . 133 ARG HB3 H 2.08 0.02 1 1262 . 133 ARG CG C 27.1 0.2 1 1263 . 133 ARG HG2 H 1.58 0.02 2 1264 . 133 ARG HG3 H 1.53 0.02 2 1265 . 133 ARG CD C 43.7 0.2 1 1266 . 133 ARG HD2 H 2.95 0.02 2 1267 . 133 ARG HD3 H 3.11 0.02 2 1268 . 133 ARG C C 179.0 0.2 1 1269 . 134 LYS N N 121.1 0.15 1 1270 . 134 LYS H H 7.94 0.02 1 1271 . 134 LYS CA C 59.3 0.2 1 1272 . 134 LYS HA H 3.95 0.02 1 1273 . 134 LYS CB C 32.4 0.2 1 1274 . 134 LYS HB2 H 1.92 0.02 2 1275 . 134 LYS HB3 H 1.99 0.02 2 1276 . 134 LYS CG C 25.0 0.2 1 1277 . 134 LYS HG2 H 1.41 0.02 2 1278 . 134 LYS HG3 H 1.47 0.02 2 1279 . 134 LYS CD C 29.2 0.2 1 1280 . 134 LYS CE C 42.5 0.2 1 1281 . 134 LYS HE2 H 3.06 0.02 1 1282 . 134 LYS HE3 H 3.06 0.02 1 1283 . 134 LYS C C 176.8 0.2 1 1284 . 135 ALA N N 120.5 0.15 1 1285 . 135 ALA H H 7.66 0.02 1 1286 . 135 ALA CA C 55.2 0.2 1 1287 . 135 ALA HA H 4.07 0.02 1 1288 . 135 ALA HB H 1.33 0.02 1 1289 . 135 ALA CB C 18.1 0.2 1 1290 . 135 ALA C C 180.5 0.2 1 1291 . 136 VAL N N 116.7 0.15 1 1292 . 136 VAL H H 7.92 0.02 1 1293 . 136 VAL CA C 66.8 0.2 1 1294 . 136 VAL HA H 3.15 0.02 1 1295 . 136 VAL CB C 32.2 0.2 1 1296 . 136 VAL HB H 1.46 0.02 1 1297 . 136 VAL HG1 H 0.38 0.02 2 1298 . 136 VAL HG2 H 0.27 0.02 2 1299 . 136 VAL CG1 C 23.1 0.2 1 1300 . 136 VAL CG2 C 20.9 0.2 1 1301 . 136 VAL C C 177.7 0.2 1 1302 . 137 THR N N 111.1 0.15 1 1303 . 137 THR H H 8.65 0.02 1 1304 . 137 THR CA C 66.4 0.2 1 1305 . 137 THR HA H 3.90 0.02 1 1306 . 137 THR CB C 69.1 0.2 1 1307 . 137 THR HB H 4.36 0.02 1 1308 . 137 THR HG2 H 1.43 0.02 1 1309 . 137 THR CG2 C 22.0 0.2 1 1310 . 137 THR C C 178.7 0.2 1 1311 . 138 ASP N N 125.0 0.15 1 1312 . 138 ASP H H 8.84 0.02 1 1313 . 138 ASP CA C 57.3 0.2 1 1314 . 138 ASP HA H 4.44 0.02 1 1315 . 138 ASP CB C 40.2 0.2 1 1316 . 138 ASP HB2 H 2.88 0.02 2 1317 . 138 ASP HB3 H 2.52 0.02 2 1318 . 138 ASP C C 178.7 0.2 1 1319 . 139 LEU N N 121.3 0.15 1 1320 . 139 LEU H H 7.14 0.02 1 1321 . 139 LEU CA C 57.9 0.2 1 1322 . 139 LEU HA H 3.95 0.02 1 1323 . 139 LEU CB C 41.5 0.2 1 1324 . 139 LEU HB2 H 1.80 0.02 2 1325 . 139 LEU HB3 H 1.44 0.02 2 1326 . 139 LEU CG C 27.1 0.2 1 1327 . 139 LEU HG H 1.07 0.02 1 1328 . 139 LEU HD1 H 0.22 0.02 2 1329 . 139 LEU HD2 H 0.16 0.02 2 1330 . 139 LEU CD1 C 25.4 0.2 1 1331 . 139 LEU CD2 C 23.6 0.2 1 1332 . 139 LEU C C 179.0 0.2 1 1333 . 140 LEU N N 117.4 0.15 1 1334 . 140 LEU H H 8.28 0.02 1 1335 . 140 LEU CA C 57.4 0.2 1 1336 . 140 LEU HA H 3.93 0.02 1 1337 . 140 LEU CB C 41.0 0.2 1 1338 . 140 LEU HB2 H 1.88 0.02 2 1339 . 140 LEU HB3 H 1.65 0.02 2 1340 . 140 LEU CG C 26.2 0.2 1 1341 . 140 LEU HG H 1.95 0.02 1 1342 . 140 LEU HD1 H 0.81 0.02 2 1343 . 140 LEU HD2 H 0.98 0.02 2 1344 . 140 LEU CD1 C 22.2 0.2 1 1345 . 140 LEU CD2 C 26.7 0.2 1 1346 . 140 LEU C C 180.3 0.2 1 1347 . 141 GLY N N 106.3 0.15 1 1348 . 141 GLY H H 8.23 0.02 1 1349 . 141 GLY CA C 46.7 0.2 1 1350 . 141 GLY HA2 H 4.01 0.02 1 1351 . 141 GLY HA3 H 4.01 0.02 1 1352 . 141 GLY C C 175.7 0.2 1 1353 . 142 ARG N N 120.3 0.15 1 1354 . 142 ARG H H 7.78 0.02 1 1355 . 142 ARG CA C 57.9 0.2 1 1356 . 142 ARG HA H 4.25 0.02 1 1357 . 142 ARG CB C 30.5 0.2 1 1358 . 142 ARG HB2 H 1.96 0.02 1 1359 . 142 ARG HB3 H 1.96 0.02 1 1360 . 142 ARG CG C 27.5 0.2 1 1361 . 142 ARG HG2 H 1.76 0.02 1 1362 . 142 ARG HG3 H 1.76 0.02 1 1363 . 142 ARG CD C 43.8 0.2 1 1364 . 142 ARG HD2 H 3.16 0.02 1 1365 . 142 ARG HD3 H 3.16 0.02 1 1366 . 142 ARG C C 178.0 0.2 1 1367 . 143 ARG N N 119.0 0.15 1 1368 . 143 ARG H H 8.10 0.02 1 1369 . 143 ARG CA C 56.8 0.2 1 1370 . 143 ARG HA H 4.11 0.02 1 stop_ save_