data_34352 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR ensemble for a chimeric KH-S1 domain construct of exosomal polynucleotide phosphrylase at 298K compiled using the CoMAND method ; _BMRB_accession_number 34352 _BMRB_flat_file_name bmr34352.str _Entry_type original _Submission_date 2019-01-14 _Accession_date 2019-01-14 _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 ElGamacy M. . . 2 Truffault V. . . 3 Zhu H. . . 4 Coles M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 506 "13C chemical shifts" 599 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-03 original BMRB . stop_ _Original_release_date 2019-09-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mapping Local Conformational Landscapes of Proteins in Solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30930065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 ElGamacy M. . . 2 Riss M. . . 3 Zhu H. . . 4 Truffault V. . . 5 Coles M. . . stop_ _Journal_abbreviation Structure _Journal_volume 27 _Journal_issue 5 _Journal_ASTM STRUE6 _Journal_ISSN 0969-2126 _Journal_CSD 2005 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 853 _Page_last 865 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Polyubiquitin-B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 18396.865 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; GAMGRGDISEFAPRIHTIKI NPDKIKDVIGKGGSVIRALT EETGTTIEIEDDGTVKIAAT DGEKAKHAIRRIEEITAEIE VGRVYTGKVTRIVDFGAFVA IGGGKEGLVHISQIADKRVE KVTDYLQMGQEVPVKVLEVD RQGRIRLSIKEATEQSQPAA APEAPAAEQGE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ARG 6 GLY 7 ASP 8 ILE 9 SER 10 GLU 11 PHE 12 ALA 13 PRO 14 ARG 15 ILE 16 HIS 17 THR 18 ILE 19 LYS 20 ILE 21 ASN 22 PRO 23 ASP 24 LYS 25 ILE 26 LYS 27 ASP 28 VAL 29 ILE 30 GLY 31 LYS 32 GLY 33 GLY 34 SER 35 VAL 36 ILE 37 ARG 38 ALA 39 LEU 40 THR 41 GLU 42 GLU 43 THR 44 GLY 45 THR 46 THR 47 ILE 48 GLU 49 ILE 50 GLU 51 ASP 52 ASP 53 GLY 54 THR 55 VAL 56 LYS 57 ILE 58 ALA 59 ALA 60 THR 61 ASP 62 GLY 63 GLU 64 LYS 65 ALA 66 LYS 67 HIS 68 ALA 69 ILE 70 ARG 71 ARG 72 ILE 73 GLU 74 GLU 75 ILE 76 THR 77 ALA 78 GLU 79 ILE 80 GLU 81 VAL 82 GLY 83 ARG 84 VAL 85 TYR 86 THR 87 GLY 88 LYS 89 VAL 90 THR 91 ARG 92 ILE 93 VAL 94 ASP 95 PHE 96 GLY 97 ALA 98 PHE 99 VAL 100 ALA 101 ILE 102 GLY 103 GLY 104 GLY 105 LYS 106 GLU 107 GLY 108 LEU 109 VAL 110 HIS 111 ILE 112 SER 113 GLN 114 ILE 115 ALA 116 ASP 117 LYS 118 ARG 119 VAL 120 GLU 121 LYS 122 VAL 123 THR 124 ASP 125 TYR 126 LEU 127 GLN 128 MET 129 GLY 130 GLN 131 GLU 132 VAL 133 PRO 134 VAL 135 LYS 136 VAL 137 LEU 138 GLU 139 VAL 140 ASP 141 ARG 142 GLN 143 GLY 144 ARG 145 ILE 146 ARG 147 LEU 148 SER 149 ILE 150 LYS 151 GLU 152 ALA 153 THR 154 GLU 155 GLN 156 SER 157 GLN 158 PRO 159 ALA 160 ALA 161 ALA 162 PRO 163 GLU 164 ALA 165 PRO 166 ALA 167 ALA 168 GLU 169 GLN 170 GLY 171 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'E. coli' 409438 Bacteria . Escherichia coli SE11 'pnp, ECSE_3450' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.4 mM [U-99% 13C; U-99% 15N] KH-S1, 50 mM potassium phosphate, 100 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.6 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 125 mM 'natural abundance' 'HOPES buffer' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Shine _Version . loop_ _Vendor _Address _Electronic_address 'Riss & Coles' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Rosetta _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Das & Baker' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NAMD _Version 2.12 loop_ _Vendor _Address _Electronic_address 'University of Illinois' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_6 _Saveframe_category software _Name CoMAND _Version . loop_ _Vendor _Address _Electronic_address 'in house' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CNH-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-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' 125 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D CNH-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 14 14 ARG C C 175.02 0.05 1 2 14 14 ARG CA C 55.30 0.05 1 3 14 14 ARG CB C 31.67 0.05 1 4 14 14 ARG CG C 27.19 0.05 1 5 14 14 ARG CD C 43.34 0.05 1 6 15 15 ILE H H 8.15 0.02 1 7 15 15 ILE HA H 4.77 0.02 1 8 15 15 ILE HB H 1.80 0.02 1 9 15 15 ILE HG12 H 1.46 0.02 2 10 15 15 ILE HG13 H 1.23 0.02 2 11 15 15 ILE HG2 H 0.78 0.02 1 12 15 15 ILE HD1 H 0.82 0.02 1 13 15 15 ILE C C 176.06 0.05 1 14 15 15 ILE CA C 59.73 0.05 1 15 15 15 ILE CB C 38.48 0.05 1 16 15 15 ILE CG1 C 27.44 0.05 1 17 15 15 ILE CG2 C 17.88 0.05 1 18 15 15 ILE CD1 C 11.92 0.05 1 19 15 15 ILE N N 121.86 0.05 1 20 16 16 HIS H H 9.47 0.02 1 21 16 16 HIS HA H 4.72 0.02 1 22 16 16 HIS HB2 H 3.02 0.02 1 23 16 16 HIS HB3 H 3.02 0.02 1 24 16 16 HIS C C 174.59 0.05 1 25 16 16 HIS CA C 55.22 0.05 1 26 16 16 HIS CB C 32.57 0.05 1 27 16 16 HIS N N 130.00 0.05 1 28 17 17 THR H H 8.52 0.02 1 29 17 17 THR HA H 5.72 0.02 1 30 17 17 THR HB H 3.98 0.02 1 31 17 17 THR HG2 H 1.13 0.02 1 32 17 17 THR C C 174.59 0.05 1 33 17 17 THR CA C 60.82 0.05 1 34 17 17 THR CB C 71.10 0.05 1 35 17 17 THR CG2 C 21.72 0.05 1 36 17 17 THR N N 116.93 0.05 1 37 18 18 ILE H H 8.80 0.02 1 38 18 18 ILE HA H 4.69 0.02 1 39 18 18 ILE HB H 2.00 0.02 1 40 18 18 ILE HG12 H 1.42 0.02 2 41 18 18 ILE HG13 H 0.96 0.02 2 42 18 18 ILE HG2 H 0.94 0.02 1 43 18 18 ILE HD1 H 0.87 0.02 1 44 18 18 ILE C C 173.11 0.05 1 45 18 18 ILE CA C 59.94 0.05 1 46 18 18 ILE CB C 42.08 0.05 1 47 18 18 ILE CG1 C 26.79 0.05 1 48 18 18 ILE CG2 C 18.29 0.05 1 49 18 18 ILE CD1 C 14.17 0.05 1 50 18 18 ILE N N 120.13 0.05 1 51 19 19 LYS H H 8.29 0.02 1 52 19 19 LYS HA H 5.18 0.02 1 53 19 19 LYS HB2 H 1.80 0.02 2 54 19 19 LYS HB3 H 1.66 0.02 2 55 19 19 LYS HG2 H 1.63 0.02 2 56 19 19 LYS HG3 H 1.35 0.02 2 57 19 19 LYS HD2 H 1.68 0.02 1 58 19 19 LYS HD3 H 1.68 0.02 1 59 19 19 LYS HE2 H 2.99 0.02 1 60 19 19 LYS HE3 H 2.99 0.02 1 61 19 19 LYS C C 176.36 0.05 1 62 19 19 LYS CA C 54.76 0.05 1 63 19 19 LYS CB C 34.55 0.05 1 64 19 19 LYS CG C 24.84 0.05 1 65 19 19 LYS CD C 29.04 0.05 1 66 19 19 LYS CE C 42.26 0.05 1 67 19 19 LYS N N 121.98 0.05 1 68 20 20 ILE H H 8.91 0.02 1 69 20 20 ILE HA H 4.73 0.02 1 70 20 20 ILE HB H 1.93 0.02 1 71 20 20 ILE HG13 H 1.21 0.02 2 72 20 20 ILE HG2 H 0.81 0.02 1 73 20 20 ILE HD1 H 0.62 0.02 1 74 20 20 ILE C C 174.78 0.05 1 75 20 20 ILE CA C 58.71 0.05 1 76 20 20 ILE CB C 41.52 0.05 1 77 20 20 ILE CG1 C 24.67 0.05 1 78 20 20 ILE CG2 C 17.24 0.05 1 79 20 20 ILE CD1 C 14.24 0.05 1 80 20 20 ILE N N 120.00 0.05 1 81 21 21 ASN H H 8.52 0.02 1 82 21 21 ASN HA H 4.80 0.02 1 83 21 21 ASN HB2 H 2.90 0.02 2 84 21 21 ASN HB3 H 2.77 0.02 2 85 21 21 ASN HD21 H 7.93 0.02 1 86 21 21 ASN HD22 H 7.19 0.02 1 87 21 21 ASN CA C 51.28 0.05 1 88 21 21 ASN CB C 38.91 0.05 1 89 21 21 ASN N N 121.53 0.05 1 90 21 21 ASN ND2 N 113.03 0.05 1 91 22 22 PRO HA H 4.17 0.02 1 92 22 22 PRO HB2 H 2.26 0.02 2 93 22 22 PRO HB3 H 2.13 0.02 2 94 22 22 PRO HG2 H 2.15 0.02 2 95 22 22 PRO HG3 H 1.95 0.02 2 96 22 22 PRO HD2 H 4.06 0.02 2 97 22 22 PRO HD3 H 3.98 0.02 2 98 22 22 PRO CA C 64.78 0.05 1 99 22 22 PRO CB C 31.90 0.05 1 100 22 22 PRO CG C 27.69 0.05 1 101 22 22 PRO CD C 51.02 0.05 1 102 23 23 ASP H H 8.53 0.02 1 103 23 23 ASP HA H 4.56 0.02 1 104 23 23 ASP HB2 H 2.71 0.02 1 105 23 23 ASP HB3 H 2.71 0.02 1 106 23 23 ASP C C 177.15 0.05 1 107 23 23 ASP CA C 56.27 0.05 1 108 23 23 ASP CB C 40.36 0.05 1 109 23 23 ASP N N 117.73 0.05 1 110 24 24 LYS H H 8.33 0.02 1 111 24 24 LYS HA H 4.66 0.02 1 112 24 24 LYS HB2 H 2.11 0.02 2 113 24 24 LYS HB3 H 2.01 0.02 2 114 24 24 LYS HG2 H 1.49 0.02 2 115 24 24 LYS HG3 H 1.63 0.02 2 116 24 24 LYS HD2 H 1.86 0.02 2 117 24 24 LYS HD3 H 1.72 0.02 2 118 24 24 LYS HE2 H 3.02 0.02 1 119 24 24 LYS HE3 H 3.02 0.02 1 120 24 24 LYS C C 177.65 0.05 1 121 24 24 LYS CA C 54.62 0.05 1 122 24 24 LYS CB C 32.98 0.05 1 123 24 24 LYS CG C 24.88 0.05 1 124 24 24 LYS CD C 28.98 0.05 1 125 24 24 LYS CE C 42.35 0.05 1 126 24 24 LYS N N 116.05 0.05 1 127 25 25 ILE H H 7.50 0.02 1 128 25 25 ILE HA H 3.44 0.02 1 129 25 25 ILE HB H 1.91 0.02 1 130 25 25 ILE HG12 H 1.87 0.02 2 131 25 25 ILE HG13 H 0.88 0.02 2 132 25 25 ILE HG2 H 0.93 0.02 1 133 25 25 ILE HD1 H 0.99 0.02 1 134 25 25 ILE C C 178.15 0.05 1 135 25 25 ILE CA C 66.73 0.05 1 136 25 25 ILE CB C 38.22 0.05 1 137 25 25 ILE CG1 C 30.02 0.05 1 138 25 25 ILE CG2 C 17.32 0.05 1 139 25 25 ILE CD1 C 14.34 0.05 1 140 25 25 ILE N N 121.98 0.05 1 141 26 26 LYS H H 8.34 0.02 1 142 26 26 LYS HA H 4.13 0.02 1 143 26 26 LYS HB2 H 1.88 0.02 2 144 26 26 LYS HB3 H 1.74 0.02 2 145 26 26 LYS HG2 H 1.45 0.02 1 146 26 26 LYS HG3 H 1.45 0.02 1 147 26 26 LYS C C 178.28 0.05 1 148 26 26 LYS CA C 58.89 0.05 1 149 26 26 LYS CB C 31.19 0.05 1 150 26 26 LYS CG C 23.77 0.05 1 151 26 26 LYS CD C 29.28 0.05 1 152 26 26 LYS CE C 42.36 0.05 1 153 26 26 LYS N N 115.21 0.05 1 154 27 27 ASP H H 7.45 0.02 1 155 27 27 ASP HA H 4.52 0.02 1 156 27 27 ASP HB2 H 2.75 0.02 2 157 27 27 ASP HB3 H 2.60 0.02 2 158 27 27 ASP C C 176.20 0.05 1 159 27 27 ASP CA C 56.55 0.05 1 160 27 27 ASP CB C 41.12 0.05 1 161 27 27 ASP N N 121.40 0.05 1 162 28 28 VAL H H 7.32 0.02 1 163 28 28 VAL HA H 3.71 0.02 1 164 28 28 VAL HB H 2.00 0.02 1 165 28 28 VAL HG1 H 0.82 0.02 1 166 28 28 VAL HG2 H 0.86 0.02 1 167 28 28 VAL C C 174.31 0.05 1 168 28 28 VAL CA C 64.47 0.05 1 169 28 28 VAL CB C 31.80 0.05 1 170 28 28 VAL CG1 C 22.20 0.05 1 171 28 28 VAL CG2 C 23.42 0.05 1 172 28 28 VAL N N 118.20 0.05 1 173 29 29 ILE H H 7.64 0.02 1 174 29 29 ILE HA H 3.83 0.02 1 175 29 29 ILE HB H 1.81 0.02 1 176 29 29 ILE HG12 H 1.65 0.02 2 177 29 29 ILE HG13 H 1.25 0.02 2 178 29 29 ILE HG2 H 1.18 0.02 1 179 29 29 ILE HD1 H 0.82 0.02 1 180 29 29 ILE C C 179.55 0.05 1 181 29 29 ILE CA C 64.17 0.05 1 182 29 29 ILE CB C 38.57 0.05 1 183 29 29 ILE CG1 C 28.11 0.05 1 184 29 29 ILE CG2 C 17.49 0.05 1 185 29 29 ILE CD1 C 12.30 0.05 1 186 29 29 ILE N N 114.87 0.05 1 187 30 30 GLY H H 7.69 0.02 1 188 30 30 GLY HA2 H 4.12 0.02 2 189 30 30 GLY HA3 H 3.96 0.02 2 190 30 30 GLY CA C 43.80 0.05 1 191 30 30 GLY N N 104.53 0.05 1 192 32 32 GLY HA2 H 4.07 0.02 1 193 32 32 GLY HA3 H 4.07 0.02 1 194 32 32 GLY C C 175.27 0.05 1 195 32 32 GLY CA C 46.81 0.05 1 196 33 33 GLY H H 8.02 0.02 1 197 33 33 GLY HA2 H 4.14 0.02 2 198 33 33 GLY HA3 H 3.98 0.02 2 199 33 33 GLY C C 175.98 0.05 1 200 33 33 GLY CA C 46.10 0.05 1 201 33 33 GLY N N 107.37 0.05 1 202 34 34 SER H H 7.75 0.02 1 203 34 34 SER HA H 4.02 0.02 1 204 34 34 SER HB2 H 4.38 0.02 1 205 34 34 SER HB3 H 4.38 0.02 1 206 34 34 SER C C 173.95 0.05 1 207 34 34 SER CA C 61.43 0.05 1 208 34 34 SER CB C 63.51 0.05 1 209 34 34 SER N N 112.82 0.05 1 210 35 35 VAL H H 7.90 0.02 1 211 35 35 VAL HA H 3.93 0.02 1 212 35 35 VAL HB H 1.76 0.02 1 213 35 35 VAL HG1 H 1.03 0.02 1 214 35 35 VAL HG2 H 1.08 0.02 1 215 35 35 VAL C C 178.28 0.05 1 216 35 35 VAL CA C 66.32 0.05 1 217 35 35 VAL CB C 30.79 0.05 1 218 35 35 VAL CG1 C 21.27 0.05 1 219 35 35 VAL CG2 C 22.83 0.05 1 220 35 35 VAL N N 125.18 0.05 1 221 36 36 ILE H H 7.83 0.02 1 222 36 36 ILE HA H 4.17 0.02 1 223 36 36 ILE HB H 2.25 0.02 1 224 36 36 ILE HG12 H 1.42 0.02 2 225 36 36 ILE HG13 H 0.86 0.02 2 226 36 36 ILE HG2 H 1.19 0.02 1 227 36 36 ILE HD1 H 0.84 0.02 1 228 36 36 ILE C C 177.90 0.05 1 229 36 36 ILE CA C 63.85 0.05 1 230 36 36 ILE CB C 37.48 0.05 1 231 36 36 ILE CG1 C 29.40 0.05 1 232 36 36 ILE CG2 C 17.32 0.05 1 233 36 36 ILE CD1 C 14.03 0.05 1 234 36 36 ILE N N 122.23 0.05 1 235 37 37 ARG H H 7.97 0.02 1 236 37 37 ARG HA H 4.17 0.02 1 237 37 37 ARG HB2 H 2.01 0.02 2 238 37 37 ARG HB3 H 1.86 0.02 2 239 37 37 ARG HG2 H 1.85 0.02 2 240 37 37 ARG HG3 H 1.64 0.02 2 241 37 37 ARG HD2 H 3.29 0.02 1 242 37 37 ARG HD3 H 3.29 0.02 1 243 37 37 ARG C C 178.16 0.05 1 244 37 37 ARG CA C 59.89 0.05 1 245 37 37 ARG CB C 30.11 0.05 1 246 37 37 ARG CG C 27.59 0.05 1 247 37 37 ARG CD C 43.48 0.05 1 248 37 37 ARG N N 123.46 0.05 1 249 38 38 ALA H H 7.38 0.02 1 250 38 38 ALA HA H 4.31 0.02 1 251 38 38 ALA HB H 1.63 0.02 1 252 38 38 ALA C C 180.24 0.05 1 253 38 38 ALA CA C 55.11 0.05 1 254 38 38 ALA CB C 17.87 0.05 1 255 38 38 ALA N N 121.53 0.05 1 256 39 39 LEU H H 8.60 0.02 1 257 39 39 LEU HA H 4.18 0.02 1 258 39 39 LEU HD1 H 0.79 0.02 1 259 39 39 LEU HD2 H 0.83 0.02 1 260 39 39 LEU C C 181.09 0.05 1 261 39 39 LEU CA C 58.27 0.05 1 262 39 39 LEU CB C 43.09 0.05 1 263 39 39 LEU CG C 27.24 0.05 1 264 39 39 LEU CD1 C 24.76 0.05 1 265 39 39 LEU CD2 C 25.33 0.05 1 266 39 39 LEU N N 119.21 0.05 1 267 40 40 THR H H 8.56 0.02 1 268 40 40 THR HA H 3.97 0.02 1 269 40 40 THR HB H 4.62 0.02 1 270 40 40 THR HG2 H 1.42 0.02 1 271 40 40 THR C C 177.05 0.05 1 272 40 40 THR CA C 66.23 0.05 1 273 40 40 THR CB C 68.93 0.05 1 274 40 40 THR CG2 C 21.69 0.05 1 275 40 40 THR N N 116.46 0.05 1 276 41 41 GLU H H 7.90 0.02 1 277 41 41 GLU HA H 4.18 0.02 1 278 41 41 GLU C C 179.06 0.05 1 279 41 41 GLU CA C 59.40 0.05 1 280 41 41 GLU CB C 29.70 0.05 1 281 41 41 GLU CG C 36.46 0.05 1 282 41 41 GLU N N 122.59 0.05 1 283 42 42 GLU H H 8.59 0.02 1 284 42 42 GLU HA H 4.18 0.02 1 285 42 42 GLU C C 178.37 0.05 1 286 42 42 GLU CA C 58.89 0.05 1 287 42 42 GLU CB C 30.40 0.05 1 288 42 42 GLU CG C 36.27 0.05 1 289 42 42 GLU N N 117.89 0.05 1 290 43 43 THR H H 7.70 0.02 1 291 43 43 THR HA H 4.42 0.02 1 292 43 43 THR HB H 4.28 0.02 1 293 43 43 THR HG2 H 0.83 0.02 1 294 43 43 THR C C 175.65 0.05 1 295 43 43 THR CA C 61.98 0.05 1 296 43 43 THR CB C 71.38 0.05 1 297 43 43 THR CG2 C 20.68 0.05 1 298 43 43 THR N N 103.94 0.05 1 299 44 44 GLY H H 8.03 0.02 1 300 44 44 GLY HA3 H 4.09 0.02 2 301 44 44 GLY C C 173.89 0.05 1 302 44 44 GLY CA C 47.00 0.05 1 303 44 44 GLY N N 110.74 0.05 1 304 45 45 THR H H 7.41 0.02 1 305 45 45 THR HA H 4.84 0.02 1 306 45 45 THR HB H 4.06 0.02 1 307 45 45 THR HG2 H 0.96 0.02 1 308 45 45 THR CA C 60.21 0.05 1 309 45 45 THR CB C 71.55 0.05 1 310 45 45 THR CG2 C 22.76 0.05 1 311 45 45 THR N N 108.86 0.05 1 312 46 46 THR H H 8.10 0.02 1 313 46 46 THR HA H 4.65 0.02 1 314 46 46 THR HB H 4.18 0.02 1 315 46 46 THR HG2 H 1.26 0.02 1 316 46 46 THR C C 173.67 0.05 1 317 46 46 THR CA C 62.02 0.05 1 318 46 46 THR CB C 70.48 0.05 1 319 46 46 THR CG2 C 21.74 0.05 1 320 46 46 THR N N 112.43 0.05 1 321 47 47 ILE H H 8.22 0.02 1 322 47 47 ILE HA H 4.99 0.02 1 323 47 47 ILE HB H 1.37 0.02 1 324 47 47 ILE HG2 H 0.63 0.02 1 325 47 47 ILE HD1 H 0.64 0.02 1 326 47 47 ILE C C 174.32 0.05 1 327 47 47 ILE CA C 60.70 0.05 1 328 47 47 ILE CB C 41.49 0.05 1 329 47 47 ILE CG1 C 27.97 0.05 1 330 47 47 ILE CG2 C 17.57 0.05 1 331 47 47 ILE CD1 C 13.95 0.05 1 332 47 47 ILE N N 125.19 0.05 1 333 48 48 GLU H H 8.85 0.02 1 334 48 48 GLU HA H 4.69 0.02 1 335 48 48 GLU C C 174.36 0.05 1 336 48 48 GLU CA C 54.80 0.05 1 337 48 48 GLU CB C 33.52 0.05 1 338 48 48 GLU CG C 36.36 0.05 1 339 48 48 GLU N N 127.30 0.05 1 340 49 49 ILE H H 8.63 0.02 1 341 49 49 ILE HA H 4.87 0.02 1 342 49 49 ILE HG2 H 0.92 0.02 1 343 49 49 ILE HD1 H 0.77 0.02 1 344 49 49 ILE C C 176.03 0.05 1 345 49 49 ILE CA C 60.65 0.05 1 346 49 49 ILE CB C 40.11 0.05 1 347 49 49 ILE CG1 C 27.86 0.05 1 348 49 49 ILE CG2 C 17.36 0.05 1 349 49 49 ILE CD1 C 13.96 0.05 1 350 49 49 ILE N N 122.81 0.05 1 351 50 50 GLU H H 9.05 0.02 1 352 50 50 GLU HA H 4.73 0.02 1 353 50 50 GLU C C 177.75 0.05 1 354 50 50 GLU CA C 55.08 0.05 1 355 50 50 GLU CB C 31.64 0.05 1 356 50 50 GLU CG C 36.15 0.05 1 357 50 50 GLU N N 127.35 0.05 1 358 51 51 ASP H H 8.68 0.02 1 359 51 51 ASP HA H 4.33 0.02 1 360 51 51 ASP C C 176.08 0.05 1 361 51 51 ASP CA C 56.95 0.05 1 362 51 51 ASP CB C 40.59 0.05 1 363 51 51 ASP N N 118.87 0.05 1 364 52 52 ASP H H 7.89 0.02 1 365 52 52 ASP HA H 4.57 0.02 1 366 52 52 ASP C C 177.01 0.05 1 367 52 52 ASP CA C 53.17 0.05 1 368 52 52 ASP CB C 40.01 0.05 1 369 52 52 ASP N N 115.59 0.05 1 370 53 53 GLY H H 8.47 0.02 1 371 53 53 GLY HA2 H 4.81 0.02 2 372 53 53 GLY HA3 H 3.15 0.02 2 373 53 53 GLY C C 173.70 0.05 1 374 53 53 GLY CA C 44.50 0.05 1 375 53 53 GLY N N 107.68 0.05 1 376 54 54 THR H H 7.94 0.02 1 377 54 54 THR HA H 4.21 0.02 1 378 54 54 THR HB H 4.19 0.02 1 379 54 54 THR HG2 H 1.13 0.02 1 380 54 54 THR C C 172.76 0.05 1 381 54 54 THR CA C 65.80 0.05 1 382 54 54 THR CB C 67.95 0.05 1 383 54 54 THR CG2 C 21.75 0.05 1 384 54 54 THR N N 118.65 0.05 1 385 55 55 VAL H H 9.24 0.02 1 386 55 55 VAL HA H 4.62 0.02 1 387 55 55 VAL HG1 H 0.77 0.02 1 388 55 55 VAL HG2 H 0.92 0.02 1 389 55 55 VAL C C 174.44 0.05 1 390 55 55 VAL CA C 61.32 0.05 1 391 55 55 VAL CB C 32.52 0.05 1 392 55 55 VAL CG1 C 21.65 0.05 1 393 55 55 VAL CG2 C 21.71 0.05 1 394 55 55 VAL N N 130.00 0.05 1 395 56 56 LYS H H 9.07 0.02 1 396 56 56 LYS HA H 4.91 0.02 1 397 56 56 LYS C C 175.54 0.05 1 398 56 56 LYS CA C 55.03 0.05 1 399 56 56 LYS CB C 34.02 0.05 1 400 56 56 LYS CG C 25.30 0.05 1 401 56 56 LYS CD C 29.30 0.05 1 402 56 56 LYS CE C 41.95 0.05 1 403 56 56 LYS N N 125.99 0.05 1 404 57 57 ILE H H 9.35 0.02 1 405 57 57 ILE HA H 4.74 0.02 1 406 57 57 ILE HB H 1.91 0.02 1 407 57 57 ILE HG12 H 1.53 0.02 2 408 57 57 ILE HG13 H 0.86 0.02 2 409 57 57 ILE HG2 H 0.85 0.02 1 410 57 57 ILE HD1 H 0.76 0.02 1 411 57 57 ILE C C 174.40 0.05 1 412 57 57 ILE CA C 60.42 0.05 1 413 57 57 ILE CB C 41.12 0.05 1 414 57 57 ILE CG1 C 28.36 0.05 1 415 57 57 ILE CG2 C 17.88 0.05 1 416 57 57 ILE CD1 C 15.69 0.05 1 417 57 57 ILE N N 126.00 0.05 1 418 58 58 ALA H H 9.23 0.02 1 419 58 58 ALA HA H 5.34 0.02 1 420 58 58 ALA HB H 1.36 0.02 1 421 58 58 ALA C C 176.62 0.05 1 422 58 58 ALA CA C 50.75 0.05 1 423 58 58 ALA CB C 20.01 0.05 1 424 58 58 ALA N N 131.30 0.05 1 425 59 59 ALA H H 8.72 0.02 1 426 59 59 ALA HA H 5.10 0.02 1 427 59 59 ALA HB H 1.48 0.02 1 428 59 59 ALA CA C 50.67 0.05 1 429 59 59 ALA CB C 24.51 0.05 1 430 59 59 ALA N N 123.75 0.05 1 431 60 60 THR HA H 4.33 0.02 1 432 60 60 THR HB H 4.46 0.02 1 433 60 60 THR HG2 H 1.30 0.02 1 434 60 60 THR C C 173.90 0.05 1 435 60 60 THR CA C 63.22 0.05 1 436 60 60 THR CB C 68.72 0.05 1 437 60 60 THR CG2 C 22.26 0.05 1 438 61 61 ASP H H 7.33 0.02 1 439 61 61 ASP HA H 4.86 0.02 1 440 61 61 ASP HB2 H 2.83 0.02 1 441 61 61 ASP HB3 H 2.83 0.02 1 442 61 61 ASP CA C 53.31 0.05 1 443 61 61 ASP CB C 43.64 0.05 1 444 61 61 ASP N N 117.52 0.05 1 445 62 62 GLY HA2 H 4.12 0.02 2 446 62 62 GLY HA3 H 3.84 0.02 2 447 62 62 GLY C C 174.38 0.05 1 448 62 62 GLY CA C 47.28 0.05 1 449 63 63 GLU H H 8.60 0.02 1 450 63 63 GLU HA H 4.13 0.02 1 451 63 63 GLU C C 179.87 0.05 1 452 63 63 GLU CA C 59.07 0.05 1 453 63 63 GLU CB C 29.00 0.05 1 454 63 63 GLU CG C 36.43 0.05 1 455 63 63 GLU N N 122.11 0.05 1 456 64 64 LYS H H 7.99 0.02 1 457 64 64 LYS HA H 4.30 0.02 1 458 64 64 LYS C C 178.97 0.05 1 459 64 64 LYS CA C 59.32 0.05 1 460 64 64 LYS CB C 32.28 0.05 1 461 64 64 LYS CG C 26.02 0.05 1 462 64 64 LYS CD C 29.43 0.05 1 463 64 64 LYS CE C 42.68 0.05 1 464 64 64 LYS N N 120.64 0.05 1 465 65 65 ALA H H 7.08 0.02 1 466 65 65 ALA HA H 3.80 0.02 1 467 65 65 ALA HB H 0.87 0.02 1 468 65 65 ALA C C 178.57 0.05 1 469 65 65 ALA CA C 55.39 0.05 1 470 65 65 ALA CB C 16.95 0.05 1 471 65 65 ALA N N 118.85 0.05 1 472 66 66 LYS H H 7.78 0.02 1 473 66 66 LYS HA H 3.83 0.02 1 474 66 66 LYS C C 178.91 0.05 1 475 66 66 LYS CA C 59.62 0.05 1 476 66 66 LYS CB C 32.19 0.05 1 477 66 66 LYS CG C 25.47 0.05 1 478 66 66 LYS CD C 29.39 0.05 1 479 66 66 LYS CE C 41.82 0.05 1 480 66 66 LYS N N 115.84 0.05 1 481 67 67 HIS H H 7.82 0.02 1 482 67 67 HIS HA H 4.49 0.02 1 483 67 67 HIS C C 177.12 0.05 1 484 67 67 HIS CA C 58.20 0.05 1 485 67 67 HIS CB C 31.32 0.05 1 486 67 67 HIS N N 120.33 0.05 1 487 68 68 ALA H H 7.86 0.02 1 488 68 68 ALA HA H 3.88 0.02 1 489 68 68 ALA HB H 1.45 0.02 1 490 68 68 ALA C C 178.67 0.05 1 491 68 68 ALA CA C 56.06 0.05 1 492 68 68 ALA CB C 18.22 0.05 1 493 68 68 ALA N N 120.38 0.05 1 494 69 69 ILE H H 8.36 0.02 1 495 69 69 ILE HA H 3.35 0.02 1 496 69 69 ILE HB H 1.81 0.02 1 497 69 69 ILE HG12 H 1.81 0.02 2 498 69 69 ILE HG13 H 0.74 0.02 2 499 69 69 ILE HG2 H 0.92 0.02 1 500 69 69 ILE HD1 H 0.71 0.02 1 501 69 69 ILE C C 177.28 0.05 1 502 69 69 ILE CA C 66.58 0.05 1 503 69 69 ILE CB C 38.37 0.05 1 504 69 69 ILE CG1 C 30.32 0.05 1 505 69 69 ILE CG2 C 16.83 0.05 1 506 69 69 ILE CD1 C 13.13 0.05 1 507 69 69 ILE N N 117.60 0.05 1 508 70 70 ARG H H 8.09 0.02 1 509 70 70 ARG HA H 4.19 0.02 1 510 70 70 ARG C C 179.50 0.05 1 511 70 70 ARG CA C 59.36 0.05 1 512 70 70 ARG CB C 29.77 0.05 1 513 70 70 ARG CG C 27.40 0.05 1 514 70 70 ARG CD C 43.56 0.05 1 515 70 70 ARG N N 118.85 0.05 1 516 71 71 ARG H H 8.06 0.02 1 517 71 71 ARG HA H 4.17 0.02 1 518 71 71 ARG C C 177.83 0.05 1 519 71 71 ARG CA C 57.80 0.05 1 520 71 71 ARG CB C 29.11 0.05 1 521 71 71 ARG CG C 27.72 0.05 1 522 71 71 ARG CD C 41.21 0.05 1 523 71 71 ARG N N 117.90 0.05 1 524 72 72 ILE H H 8.39 0.02 1 525 72 72 ILE HA H 3.59 0.02 1 526 72 72 ILE HG2 H 0.82 0.02 1 527 72 72 ILE HD1 H 0.72 0.02 1 528 72 72 ILE C C 179.17 0.05 1 529 72 72 ILE CA C 66.28 0.05 1 530 72 72 ILE CB C 37.45 0.05 1 531 72 72 ILE CG1 C 30.35 0.05 1 532 72 72 ILE CG2 C 17.60 0.05 1 533 72 72 ILE CD1 C 13.51 0.05 1 534 72 72 ILE N N 120.21 0.05 1 535 73 73 GLU H H 8.74 0.02 1 536 73 73 GLU HA H 3.88 0.02 1 537 73 73 GLU C C 178.72 0.05 1 538 73 73 GLU CA C 60.04 0.05 1 539 73 73 GLU CB C 29.28 0.05 1 540 73 73 GLU CG C 37.22 0.05 1 541 73 73 GLU N N 122.20 0.05 1 542 74 74 GLU H H 8.09 0.02 1 543 74 74 GLU HA H 4.12 0.02 1 544 74 74 GLU C C 179.47 0.05 1 545 74 74 GLU CA C 59.47 0.05 1 546 74 74 GLU CB C 29.94 0.05 1 547 74 74 GLU CG C 36.69 0.05 1 548 74 74 GLU N N 118.90 0.05 1 549 75 75 ILE H H 8.20 0.02 1 550 75 75 ILE HA H 3.88 0.02 1 551 75 75 ILE HB H 1.91 0.02 1 552 75 75 ILE HG12 H 1.90 0.02 2 553 75 75 ILE HG13 H 1.20 0.02 2 554 75 75 ILE HG2 H 0.86 0.02 1 555 75 75 ILE HD1 H 0.85 0.02 1 556 75 75 ILE C C 177.79 0.05 1 557 75 75 ILE CA C 64.66 0.05 1 558 75 75 ILE CB C 39.06 0.05 1 559 75 75 ILE CG1 C 29.26 0.05 1 560 75 75 ILE CG2 C 17.74 0.05 1 561 75 75 ILE CD1 C 14.54 0.05 1 562 75 75 ILE N N 118.64 0.05 1 563 76 76 THR H H 7.83 0.02 1 564 76 76 THR HA H 4.28 0.02 1 565 76 76 THR HB H 4.47 0.02 1 566 76 76 THR HG2 H 1.22 0.02 1 567 76 76 THR C C 174.08 0.05 1 568 76 76 THR CA C 62.47 0.05 1 569 76 76 THR CB C 69.78 0.05 1 570 76 76 THR CG2 C 22.86 0.05 1 571 76 76 THR N N 106.57 0.05 1 572 77 77 ALA H H 7.38 0.02 1 573 77 77 ALA HA H 4.32 0.02 1 574 77 77 ALA HB H 1.52 0.02 1 575 77 77 ALA C C 177.84 0.05 1 576 77 77 ALA CA C 52.97 0.05 1 577 77 77 ALA CB C 19.21 0.05 1 578 77 77 ALA N N 125.23 0.05 1 579 78 78 GLU H H 8.41 0.02 1 580 78 78 GLU HA H 4.40 0.02 1 581 78 78 GLU C C 176.35 0.05 1 582 78 78 GLU CA C 55.74 0.05 1 583 78 78 GLU CB C 30.91 0.05 1 584 78 78 GLU CG C 36.15 0.05 1 585 78 78 GLU N N 120.95 0.05 1 586 79 79 ILE H H 8.42 0.02 1 587 79 79 ILE HA H 4.13 0.02 1 588 79 79 ILE HB H 1.84 0.02 1 589 79 79 ILE HG12 H 1.27 0.02 2 590 79 79 ILE HG13 H 1.25 0.02 2 591 79 79 ILE HG2 H 0.65 0.02 1 592 79 79 ILE HD1 H 0.51 0.02 1 593 79 79 ILE C C 174.77 0.05 1 594 79 79 ILE CA C 59.90 0.05 1 595 79 79 ILE CB C 37.38 0.05 1 596 79 79 ILE CG1 C 27.17 0.05 1 597 79 79 ILE CG2 C 18.58 0.05 1 598 79 79 ILE CD1 C 11.26 0.05 1 599 79 79 ILE N N 123.26 0.05 1 600 80 80 GLU H H 8.05 0.02 1 601 80 80 GLU HA H 4.64 0.02 1 602 80 80 GLU C C 175.50 0.05 1 603 80 80 GLU CA C 54.77 0.05 1 604 80 80 GLU CB C 32.47 0.05 1 605 80 80 GLU CG C 36.35 0.05 1 606 80 80 GLU N N 126.64 0.05 1 607 81 81 VAL H H 8.51 0.02 1 608 81 81 VAL HA H 3.45 0.02 1 609 81 81 VAL HG1 H 0.94 0.02 1 610 81 81 VAL HG2 H 1.05 0.02 1 611 81 81 VAL C C 177.21 0.05 1 612 81 81 VAL CA C 64.97 0.05 1 613 81 81 VAL CB C 31.43 0.05 1 614 81 81 VAL CG1 C 21.41 0.05 1 615 81 81 VAL CG2 C 22.87 0.05 1 616 81 81 VAL N N 124.15 0.05 1 617 82 82 GLY H H 9.13 0.02 1 618 82 82 GLY HA2 H 4.47 0.02 2 619 82 82 GLY HA3 H 3.60 0.02 2 620 82 82 GLY C C 173.26 0.05 1 621 82 82 GLY CA C 45.02 0.05 1 622 82 82 GLY N N 115.76 0.05 1 623 83 83 ARG H H 7.53 0.02 1 624 83 83 ARG HA H 4.42 0.02 1 625 83 83 ARG C C 178.59 0.05 1 626 83 83 ARG CA C 55.46 0.05 1 627 83 83 ARG CB C 31.61 0.05 1 628 83 83 ARG CG C 27.93 0.05 1 629 83 83 ARG CD C 43.22 0.05 1 630 83 83 ARG N N 120.79 0.05 1 631 84 84 VAL H H 7.93 0.02 1 632 84 84 VAL HA H 5.00 0.02 1 633 84 84 VAL HG1 H 0.94 0.02 1 634 84 84 VAL HG2 H 0.90 0.02 1 635 84 84 VAL C C 175.41 0.05 1 636 84 84 VAL CA C 61.14 0.05 1 637 84 84 VAL CB C 32.66 0.05 1 638 84 84 VAL CG1 C 21.81 0.05 1 639 84 84 VAL CG2 C 21.62 0.05 1 640 84 84 VAL N N 121.87 0.05 1 641 85 85 TYR H H 9.24 0.02 1 642 85 85 TYR HA H 4.75 0.02 1 643 85 85 TYR HB2 H 3.18 0.02 2 644 85 85 TYR HB3 H 2.39 0.02 2 645 85 85 TYR HD1 H 7.15 0.02 1 646 85 85 TYR HD2 H 7.15 0.02 1 647 85 85 TYR HE1 H 6.88 0.02 1 648 85 85 TYR HE2 H 6.88 0.02 1 649 85 85 TYR C C 175.03 0.05 1 650 85 85 TYR CA C 56.54 0.05 1 651 85 85 TYR CB C 42.67 0.05 1 652 85 85 TYR CD1 C 133.10 0.05 1 653 85 85 TYR CD2 C 133.10 0.05 1 654 85 85 TYR CE1 C 118.62 0.05 1 655 85 85 TYR CE2 C 118.62 0.05 1 656 85 85 TYR N N 126.62 0.05 1 657 86 86 THR H H 8.75 0.02 1 658 86 86 THR HA H 4.65 0.02 1 659 86 86 THR HB H 4.11 0.02 1 660 86 86 THR HG2 H 1.18 0.02 1 661 86 86 THR C C 174.44 0.05 1 662 86 86 THR CA C 63.20 0.05 1 663 86 86 THR CB C 68.81 0.05 1 664 86 86 THR CG2 C 22.07 0.05 1 665 86 86 THR N N 116.87 0.05 1 666 87 87 GLY H H 9.11 0.02 1 667 87 87 GLY HA2 H 5.03 0.02 2 668 87 87 GLY HA3 H 4.38 0.02 2 669 87 87 GLY C C 171.64 0.05 1 670 87 87 GLY CA C 44.34 0.05 1 671 87 87 GLY N N 115.89 0.05 1 672 88 88 LYS H H 8.10 0.02 1 673 88 88 LYS HA H 5.35 0.02 1 674 88 88 LYS C C 176.23 0.05 1 675 88 88 LYS CA C 54.22 0.05 1 676 88 88 LYS CB C 36.06 0.05 1 677 88 88 LYS CG C 24.99 0.05 1 678 88 88 LYS CD C 29.46 0.05 1 679 88 88 LYS CE C 42.01 0.05 1 680 88 88 LYS N N 118.89 0.05 1 681 89 89 VAL H H 8.83 0.02 1 682 89 89 VAL HA H 4.29 0.02 1 683 89 89 VAL HG1 H 0.90 0.02 1 684 89 89 VAL HG2 H 1.05 0.02 1 685 89 89 VAL C C 177.59 0.05 1 686 89 89 VAL CA C 64.13 0.05 1 687 89 89 VAL CB C 32.01 0.05 1 688 89 89 VAL CG1 C 21.89 0.05 1 689 89 89 VAL CG2 C 22.86 0.05 1 690 89 89 VAL N N 125.44 0.05 1 691 90 90 THR H H 9.34 0.02 1 692 90 90 THR HA H 4.51 0.02 1 693 90 90 THR HB H 4.22 0.02 1 694 90 90 THR HG2 H 1.29 0.02 1 695 90 90 THR C C 175.46 0.05 1 696 90 90 THR CA C 62.19 0.05 1 697 90 90 THR CB C 69.44 0.05 1 698 90 90 THR CG2 C 23.88 0.05 1 699 90 90 THR N N 122.23 0.05 1 700 91 91 ARG H H 7.47 0.02 1 701 91 91 ARG HA H 4.60 0.02 1 702 91 91 ARG C C 173.84 0.05 1 703 91 91 ARG CA C 56.91 0.05 1 704 91 91 ARG CB C 33.72 0.05 1 705 91 91 ARG CG C 27.53 0.05 1 706 91 91 ARG CD C 43.50 0.05 1 707 91 91 ARG N N 119.75 0.05 1 708 92 92 ILE H H 8.84 0.02 1 709 92 92 ILE HA H 4.41 0.02 1 710 92 92 ILE HG2 H 0.89 0.02 1 711 92 92 ILE HD1 H 0.68 0.02 1 712 92 92 ILE C C 175.01 0.05 1 713 92 92 ILE CA C 61.81 0.05 1 714 92 92 ILE CB C 39.48 0.05 1 715 92 92 ILE CG1 C 28.22 0.05 1 716 92 92 ILE CG2 C 18.24 0.05 1 717 92 92 ILE CD1 C 13.44 0.05 1 718 92 92 ILE N N 126.48 0.05 1 719 93 93 VAL H H 8.42 0.02 1 720 93 93 VAL HA H 4.81 0.02 1 721 93 93 VAL HB H 2.19 0.02 1 722 93 93 VAL HG1 H 0.90 0.02 1 723 93 93 VAL HG2 H -0.09 0.02 1 724 93 93 VAL C C 176.28 0.05 1 725 93 93 VAL CA C 59.31 0.05 1 726 93 93 VAL CB C 34.99 0.05 1 727 93 93 VAL CG1 C 22.53 0.05 1 728 93 93 VAL CG2 C 17.53 0.05 1 729 93 93 VAL N N 120.96 0.05 1 730 94 94 ASP H H 8.51 0.02 1 731 94 94 ASP HA H 4.39 0.02 1 732 94 94 ASP HB2 H 2.73 0.02 1 733 94 94 ASP HB3 H 2.73 0.02 1 734 94 94 ASP C C 177.25 0.05 1 735 94 94 ASP CA C 57.56 0.05 1 736 94 94 ASP CB C 40.60 0.05 1 737 94 94 ASP N N 117.48 0.05 1 738 95 95 PHE H H 6.75 0.02 1 739 95 95 PHE HA H 4.74 0.02 1 740 95 95 PHE HB2 H 3.60 0.02 2 741 95 95 PHE HB3 H 2.99 0.02 2 742 95 95 PHE C C 174.34 0.05 1 743 95 95 PHE CA C 54.99 0.05 1 744 95 95 PHE CB C 37.99 0.05 1 745 95 95 PHE N N 108.68 0.05 1 746 96 96 GLY H H 7.16 0.02 1 747 96 96 GLY HA2 H 4.63 0.02 2 748 96 96 GLY HA3 H 3.34 0.02 2 749 96 96 GLY C C 168.71 0.05 1 750 96 96 GLY CA C 45.79 0.05 1 751 96 96 GLY N N 108.74 0.05 1 752 97 97 ALA H H 8.54 0.02 1 753 97 97 ALA HA H 5.07 0.02 1 754 97 97 ALA HB H 1.13 0.02 1 755 97 97 ALA C C 175.21 0.05 1 756 97 97 ALA CA C 49.85 0.05 1 757 97 97 ALA CB C 22.89 0.05 1 758 97 97 ALA N N 119.76 0.05 1 759 98 98 PHE H H 9.30 0.02 1 760 98 98 PHE HA H 5.31 0.02 1 761 98 98 PHE C C 175.80 0.05 1 762 98 98 PHE CA C 57.79 0.05 1 763 98 98 PHE CB C 40.30 0.05 1 764 98 98 PHE N N 122.42 0.05 1 765 99 99 VAL H H 8.95 0.02 1 766 99 99 VAL HA H 4.79 0.02 1 767 99 99 VAL HG1 H 0.71 0.02 1 768 99 99 VAL HG2 H 0.65 0.02 1 769 99 99 VAL C C 174.42 0.05 1 770 99 99 VAL CA C 60.25 0.05 1 771 99 99 VAL CB C 35.87 0.05 1 772 99 99 VAL CG1 C 21.72 0.05 1 773 99 99 VAL CG2 C 21.72 0.05 1 774 99 99 VAL N N 121.46 0.05 1 775 100 100 ALA H H 9.15 0.02 1 776 100 100 ALA HA H 4.99 0.02 1 777 100 100 ALA HB H 1.48 0.02 1 778 100 100 ALA C C 178.27 0.05 1 779 100 100 ALA CA C 51.38 0.05 1 780 100 100 ALA CB C 20.09 0.05 1 781 100 100 ALA N N 129.71 0.05 1 782 101 101 ILE H H 8.44 0.02 1 783 101 101 ILE HA H 4.60 0.02 1 784 101 101 ILE HB H 1.65 0.02 1 785 101 101 ILE HG12 H 1.18 0.02 2 786 101 101 ILE HG13 H 0.68 0.02 2 787 101 101 ILE HG2 H 0.60 0.02 1 788 101 101 ILE HD1 H 0.36 0.02 1 789 101 101 ILE C C 175.39 0.05 1 790 101 101 ILE CA C 60.55 0.05 1 791 101 101 ILE CB C 39.83 0.05 1 792 101 101 ILE CG1 C 25.83 0.05 1 793 101 101 ILE CG2 C 18.67 0.05 1 794 101 101 ILE CD1 C 14.01 0.05 1 795 101 101 ILE N N 118.01 0.05 1 796 102 102 GLY H H 8.23 0.02 1 797 102 102 GLY HA2 H 4.08 0.02 2 798 102 102 GLY HA3 H 3.93 0.02 2 799 102 102 GLY CA C 45.89 0.05 1 800 102 102 GLY N N 110.14 0.05 1 801 103 103 GLY HA2 H 3.98 0.02 2 802 103 103 GLY HA3 H 3.95 0.02 2 803 103 103 GLY CA C 46.43 0.05 1 804 104 104 GLY HA2 H 4.16 0.02 2 805 104 104 GLY HA3 H 3.83 0.02 2 806 104 104 GLY C C 174.32 0.05 1 807 104 104 GLY CA C 45.44 0.05 1 808 105 105 LYS H H 7.68 0.02 1 809 105 105 LYS HA H 4.54 0.02 1 810 105 105 LYS C C 175.52 0.05 1 811 105 105 LYS CA C 55.36 0.05 1 812 105 105 LYS CB C 33.30 0.05 1 813 105 105 LYS CG C 24.95 0.05 1 814 105 105 LYS CD C 28.73 0.05 1 815 105 105 LYS CE C 42.48 0.05 1 816 105 105 LYS N N 120.71 0.05 1 817 106 106 GLU H H 8.55 0.02 1 818 106 106 GLU HA H 5.30 0.02 1 819 106 106 GLU C C 175.72 0.05 1 820 106 106 GLU CA C 55.06 0.05 1 821 106 106 GLU CB C 33.65 0.05 1 822 106 106 GLU CG C 37.48 0.05 1 823 106 106 GLU N N 122.18 0.05 1 824 107 107 GLY H H 8.85 0.02 1 825 107 107 GLY HA2 H 5.02 0.02 2 826 107 107 GLY HA3 H 3.41 0.02 2 827 107 107 GLY C C 170.59 0.05 1 828 107 107 GLY CA C 44.50 0.05 1 829 107 107 GLY N N 108.92 0.05 1 830 108 108 LEU H H 8.11 0.02 1 831 108 108 LEU HA H 4.53 0.02 1 832 108 108 LEU HD1 H 0.90 0.02 1 833 108 108 LEU HD2 H -0.09 0.02 1 834 108 108 LEU C C 176.32 0.05 1 835 108 108 LEU CA C 53.84 0.05 1 836 108 108 LEU CB C 45.03 0.05 1 837 108 108 LEU CG C 27.06 0.05 1 838 108 108 LEU CD1 C 25.91 0.05 1 839 108 108 LEU CD2 C 21.24 0.05 1 840 108 108 LEU N N 120.72 0.05 1 841 109 109 VAL H H 9.33 0.02 1 842 109 109 VAL HA H 4.47 0.02 1 843 109 109 VAL HG1 H 0.94 0.02 1 844 109 109 VAL HG2 H 0.84 0.02 1 845 109 109 VAL C C 174.39 0.05 1 846 109 109 VAL CA C 60.04 0.05 1 847 109 109 VAL CB C 32.31 0.05 1 848 109 109 VAL CG1 C 22.05 0.05 1 849 109 109 VAL CG2 C 22.91 0.05 1 850 109 109 VAL N N 128.61 0.05 1 851 110 110 HIS H H 9.11 0.02 1 852 110 110 HIS HA H 4.59 0.02 1 853 110 110 HIS HB2 H 3.34 0.02 2 854 110 110 HIS HB3 H 2.90 0.02 2 855 110 110 HIS C C 176.67 0.05 1 856 110 110 HIS CA C 59.09 0.05 1 857 110 110 HIS CB C 32.09 0.05 1 858 110 110 HIS N N 127.75 0.05 1 859 111 111 ILE H H 7.76 0.02 1 860 111 111 ILE HA H 3.81 0.02 1 861 111 111 ILE HG2 H 0.67 0.02 1 862 111 111 ILE HD1 H 0.84 0.02 1 863 111 111 ILE CA C 64.59 0.05 1 864 111 111 ILE CB C 39.10 0.05 1 865 111 111 ILE CG1 C 28.87 0.05 1 866 111 111 ILE CG2 C 14.82 0.05 1 867 111 111 ILE CD1 C 14.57 0.05 1 868 111 111 ILE N N 126.58 0.05 1 869 112 112 SER H H 8.47 0.02 1 870 112 112 SER HA H 4.47 0.02 1 871 112 112 SER HB2 H 4.27 0.02 1 872 112 112 SER HB3 H 4.27 0.02 1 873 112 112 SER C C 175.40 0.05 1 874 112 112 SER CA C 60.56 0.05 1 875 112 112 SER CB C 63.83 0.05 1 876 112 112 SER N N 118.08 0.05 1 877 113 113 GLN H H 8.66 0.02 1 878 113 113 GLN HA H 4.52 0.02 1 879 113 113 GLN C C 176.31 0.05 1 880 113 113 GLN CA C 54.56 0.05 1 881 113 113 GLN CB C 28.76 0.05 1 882 113 113 GLN CG C 32.33 0.05 1 883 113 113 GLN N N 119.45 0.05 1 884 114 114 ILE H H 7.79 0.02 1 885 114 114 ILE HA H 3.85 0.02 1 886 114 114 ILE HG2 H 0.64 0.02 1 887 114 114 ILE HD1 H 0.87 0.02 1 888 114 114 ILE C C 173.19 0.05 1 889 114 114 ILE CA C 64.60 0.05 1 890 114 114 ILE CB C 38.58 0.05 1 891 114 114 ILE CG1 C 29.45 0.05 1 892 114 114 ILE CG2 C 16.91 0.05 1 893 114 114 ILE CD1 C 15.07 0.05 1 894 114 114 ILE N N 123.76 0.05 1 895 115 115 ALA H H 7.95 0.02 1 896 115 115 ALA HA H 4.46 0.02 1 897 115 115 ALA HB H 1.11 0.02 1 898 115 115 ALA CA C 50.81 0.05 1 899 115 115 ALA CB C 21.96 0.05 1 900 115 115 ALA N N 118.11 0.05 1 901 116 116 ASP HA H 4.57 0.02 1 902 116 116 ASP HB2 H 2.68 0.02 1 903 116 116 ASP HB3 H 2.68 0.02 1 904 116 116 ASP C C 175.93 0.05 1 905 116 116 ASP CA C 54.79 0.05 1 906 116 116 ASP CB C 40.50 0.05 1 907 117 117 LYS H H 7.41 0.02 1 908 117 117 LYS HA H 4.43 0.02 1 909 117 117 LYS CA C 54.74 0.05 1 910 117 117 LYS CB C 34.02 0.05 1 911 117 117 LYS CG C 24.05 0.05 1 912 117 117 LYS CD C 29.32 0.05 1 913 117 117 LYS CE C 42.15 0.05 1 914 117 117 LYS N N 117.46 0.05 1 915 118 118 ARG HA H 4.15 0.02 1 916 118 118 ARG C C 175.93 0.05 1 917 118 118 ARG CA C 57.16 0.05 1 918 118 118 ARG CB C 29.98 0.05 1 919 118 118 ARG CG C 27.35 0.05 1 920 118 118 ARG CD C 43.39 0.05 1 921 119 119 VAL H H 8.17 0.02 1 922 119 119 VAL HA H 4.07 0.02 1 923 119 119 VAL HG1 H 0.77 0.02 1 924 119 119 VAL HG2 H 0.62 0.02 1 925 119 119 VAL C C 175.10 0.05 1 926 119 119 VAL CA C 61.98 0.05 1 927 119 119 VAL CB C 33.03 0.05 1 928 119 119 VAL CG1 C 21.65 0.05 1 929 119 119 VAL CG2 C 20.84 0.05 1 930 119 119 VAL N N 127.70 0.05 1 931 120 120 GLU H H 8.94 0.02 1 932 120 120 GLU HA H 4.36 0.02 1 933 120 120 GLU C C 176.60 0.05 1 934 120 120 GLU CA C 57.81 0.05 1 935 120 120 GLU CB C 30.63 0.05 1 936 120 120 GLU CG C 36.61 0.05 1 937 120 120 GLU N N 125.64 0.05 1 938 121 121 LYS H H 7.59 0.02 1 939 121 121 LYS HA H 4.75 0.02 1 940 121 121 LYS HB2 H 1.83 0.02 2 941 121 121 LYS HB3 H 1.73 0.02 2 942 121 121 LYS HE2 H 2.02 0.02 2 943 121 121 LYS HE3 H 3.02 0.02 2 944 121 121 LYS C C 176.91 0.05 1 945 121 121 LYS CA C 54.67 0.05 1 946 121 121 LYS CB C 34.87 0.05 1 947 121 121 LYS CG C 24.50 0.05 1 948 121 121 LYS CD C 29.28 0.05 1 949 121 121 LYS CE C 42.09 0.05 1 950 121 121 LYS N N 116.57 0.05 1 951 122 122 VAL H H 8.96 0.02 1 952 122 122 VAL HA H 3.42 0.02 1 953 122 122 VAL HB H 2.09 0.02 1 954 122 122 VAL HG1 H 0.95 0.02 1 955 122 122 VAL HG2 H 0.98 0.02 1 956 122 122 VAL C C 178.07 0.05 1 957 122 122 VAL CA C 67.32 0.05 1 958 122 122 VAL CB C 31.61 0.05 1 959 122 122 VAL CG1 C 22.76 0.05 1 960 122 122 VAL CG2 C 22.45 0.05 1 961 122 122 VAL N N 125.57 0.05 1 962 123 123 THR H H 7.61 0.02 1 963 123 123 THR HA H 4.80 0.02 1 964 123 123 THR HB H 4.59 0.02 1 965 123 123 THR HG2 H 1.38 0.02 1 966 123 123 THR C C 175.30 0.05 1 967 123 123 THR CA C 63.03 0.05 1 968 123 123 THR CB C 68.65 0.05 1 969 123 123 THR CG2 C 22.49 0.05 1 970 123 123 THR N N 106.19 0.05 1 971 124 124 ASP H H 7.60 0.02 1 972 124 124 ASP C C 176.21 0.05 1 973 124 124 ASP CA C 56.40 0.05 1 974 124 124 ASP CB C 40.52 0.05 1 975 124 124 ASP N N 120.73 0.05 1 976 125 125 TYR H H 7.91 0.02 1 977 125 125 TYR HA H 4.56 0.02 1 978 125 125 TYR HB2 H 2.99 0.02 2 979 125 125 TYR HB3 H 2.54 0.02 2 980 125 125 TYR C C 174.57 0.05 1 981 125 125 TYR CA C 59.87 0.05 1 982 125 125 TYR CB C 43.09 0.05 1 983 125 125 TYR N N 116.68 0.05 1 984 126 126 LEU H H 7.93 0.02 1 985 126 126 LEU HA H 5.25 0.02 1 986 126 126 LEU HD1 H 0.68 0.02 1 987 126 126 LEU HD2 H 0.88 0.02 1 988 126 126 LEU C C 174.75 0.05 1 989 126 126 LEU CA C 53.04 0.05 1 990 126 126 LEU CB C 46.63 0.05 1 991 126 126 LEU CG C 26.63 0.05 1 992 126 126 LEU CD1 C 25.96 0.05 1 993 126 126 LEU CD2 C 23.49 0.05 1 994 126 126 LEU N N 117.64 0.05 1 995 127 127 GLN H H 7.86 0.02 1 996 127 127 GLN HA H 4.64 0.02 1 997 127 127 GLN C C 175.51 0.05 1 998 127 127 GLN CA C 53.06 0.05 1 999 127 127 GLN CB C 32.77 0.05 1 1000 127 127 GLN CG C 33.44 0.05 1 1001 127 127 GLN N N 115.06 0.05 1 1002 128 128 MET H H 8.74 0.02 1 1003 128 128 MET HA H 3.89 0.02 1 1004 128 128 MET C C 177.52 0.05 1 1005 128 128 MET CA C 57.23 0.05 1 1006 128 128 MET CB C 31.94 0.05 1 1007 128 128 MET CG C 32.43 0.05 1 1008 128 128 MET CE C 16.83 0.05 1 1009 128 128 MET N N 120.98 0.05 1 1010 129 129 GLY H H 8.69 0.02 1 1011 129 129 GLY HA2 H 4.36 0.02 2 1012 129 129 GLY HA3 H 3.68 0.02 2 1013 129 129 GLY C C 173.15 0.05 1 1014 129 129 GLY CA C 45.44 0.05 1 1015 129 129 GLY N N 112.93 0.05 1 1016 130 130 GLN H H 7.71 0.02 1 1017 130 130 GLN HA H 4.20 0.02 1 1018 130 130 GLN HE21 H 7.46 0.02 1 1019 130 130 GLN HE22 H 6.67 0.02 1 1020 130 130 GLN C C 175.26 0.05 1 1021 130 130 GLN CA C 56.64 0.05 1 1022 130 130 GLN CB C 30.58 0.05 1 1023 130 130 GLN CG C 33.13 0.05 1 1024 130 130 GLN N N 121.72 0.05 1 1025 130 130 GLN NE2 N 108.67 0.05 1 1026 131 131 GLU H H 8.63 0.02 1 1027 131 131 GLU HA H 5.42 0.02 1 1028 131 131 GLU C C 176.85 0.05 1 1029 131 131 GLU CA C 55.42 0.05 1 1030 131 131 GLU CB C 30.73 0.05 1 1031 131 131 GLU CG C 37.47 0.05 1 1032 131 131 GLU N N 125.36 0.05 1 1033 132 132 VAL H H 8.98 0.02 1 1034 132 132 VAL HA H 5.02 0.02 1 1035 132 132 VAL HG1 H 0.89 0.02 1 1036 132 132 VAL HG2 H 0.81 0.02 1 1037 132 132 VAL CA C 57.16 0.05 1 1038 132 132 VAL CB C 34.73 0.05 1 1039 132 132 VAL CG1 C 22.21 0.05 1 1040 132 132 VAL CG2 C 18.95 0.05 1 1041 132 132 VAL N N 120.78 0.05 1 1042 133 133 PRO HA H 5.16 0.02 1 1043 133 133 PRO CA C 61.63 0.05 1 1044 133 133 PRO CB C 31.07 0.05 1 1045 133 133 PRO CG C 27.18 0.05 1 1046 133 133 PRO CD C 50.52 0.05 1 1047 134 134 VAL H H 8.95 0.02 1 1048 134 134 VAL HA H 5.04 0.02 1 1049 134 134 VAL HB H 1.79 0.02 1 1050 134 134 VAL HG1 H 0.78 0.02 1 1051 134 134 VAL HG2 H 0.88 0.02 1 1052 134 134 VAL C C 173.76 0.05 1 1053 134 134 VAL CA C 57.93 0.05 1 1054 134 134 VAL CB C 36.31 0.05 1 1055 134 134 VAL CG1 C 24.51 0.05 1 1056 134 134 VAL CG2 C 19.16 0.05 1 1057 134 134 VAL N N 111.22 0.05 1 1058 135 135 LYS H H 9.00 0.02 1 1059 135 135 LYS HA H 5.17 0.02 1 1060 135 135 LYS C C 176.79 0.05 1 1061 135 135 LYS CA C 53.83 0.05 1 1062 135 135 LYS CB C 36.34 0.05 1 1063 135 135 LYS CG C 25.13 0.05 1 1064 135 135 LYS CD C 30.22 0.05 1 1065 135 135 LYS CE C 42.07 0.05 1 1066 135 135 LYS N N 122.94 0.05 1 1067 136 136 VAL H H 8.34 0.02 1 1068 136 136 VAL HA H 4.10 0.02 1 1069 136 136 VAL HB H 2.56 0.02 1 1070 136 136 VAL HG1 H 0.79 0.02 1 1071 136 136 VAL HG2 H 0.98 0.02 1 1072 136 136 VAL C C 175.93 0.05 1 1073 136 136 VAL CA C 63.20 0.05 1 1074 136 136 VAL CB C 31.19 0.05 1 1075 136 136 VAL CG1 C 22.07 0.05 1 1076 136 136 VAL CG2 C 21.86 0.05 1 1077 136 136 VAL N N 126.10 0.05 1 1078 137 137 LEU H H 9.13 0.02 1 1079 137 137 LEU HA H 4.44 0.02 1 1080 137 137 LEU HD1 H 0.84 0.02 1 1081 137 137 LEU HD2 H 0.77 0.02 1 1082 137 137 LEU C C 176.99 0.05 1 1083 137 137 LEU CA C 55.91 0.05 1 1084 137 137 LEU CB C 43.12 0.05 1 1085 137 137 LEU CG C 26.57 0.05 1 1086 137 137 LEU CD1 C 25.54 0.05 1 1087 137 137 LEU CD2 C 21.63 0.05 1 1088 137 137 LEU N N 129.46 0.05 1 1089 138 138 GLU H H 7.45 0.02 1 1090 138 138 GLU HA H 4.43 0.02 1 1091 138 138 GLU C C 173.48 0.05 1 1092 138 138 GLU CA C 55.91 0.05 1 1093 138 138 GLU CB C 33.13 0.05 1 1094 138 138 GLU CG C 35.84 0.05 1 1095 138 138 GLU N N 114.59 0.05 1 1096 139 139 VAL H H 8.29 0.02 1 1097 139 139 VAL HA H 4.76 0.02 1 1098 139 139 VAL HB H 1.96 0.02 1 1099 139 139 VAL HG1 H 0.91 0.02 1 1100 139 139 VAL HG2 H 0.84 0.02 1 1101 139 139 VAL C C 176.07 0.05 1 1102 139 139 VAL CA C 62.02 0.05 1 1103 139 139 VAL CB C 33.22 0.05 1 1104 139 139 VAL CG1 C 20.43 0.05 1 1105 139 139 VAL CG2 C 20.86 0.05 1 1106 139 139 VAL N N 124.55 0.05 1 1107 140 140 ASP H H 8.66 0.02 1 1108 140 140 ASP CA C 53.17 0.05 1 1109 140 140 ASP CB C 41.75 0.05 1 1110 140 140 ASP N N 126.73 0.05 1 1111 141 141 ARG HA H 4.20 0.02 1 1112 141 141 ARG C C 177.44 0.05 1 1113 141 141 ARG CA C 58.37 0.05 1 1114 141 141 ARG CB C 29.60 0.05 1 1115 141 141 ARG CG C 27.36 0.05 1 1116 141 141 ARG CD C 43.27 0.05 1 1117 142 142 GLN H H 8.23 0.02 1 1118 142 142 GLN HA H 4.51 0.02 1 1119 142 142 GLN C C 176.08 0.05 1 1120 142 142 GLN CA C 55.81 0.05 1 1121 142 142 GLN CB C 28.90 0.05 1 1122 142 142 GLN CG C 35.02 0.05 1 1123 142 142 GLN N N 117.64 0.05 1 1124 143 143 GLY H H 8.27 0.02 1 1125 143 143 GLY HA2 H 4.21 0.02 2 1126 143 143 GLY HA3 H 3.57 0.02 2 1127 143 143 GLY C C 176.19 0.05 1 1128 143 143 GLY CA C 45.50 0.05 1 1129 143 143 GLY N N 109.05 0.05 1 1130 144 144 ARG H H 8.61 0.02 1 1131 144 144 ARG HA H 4.43 0.02 1 1132 144 144 ARG C C 176.37 0.05 1 1133 144 144 ARG CA C 56.47 0.05 1 1134 144 144 ARG CB C 29.51 0.05 1 1135 144 144 ARG CG C 27.62 0.05 1 1136 144 144 ARG CD C 43.49 0.05 1 1137 144 144 ARG N N 122.22 0.05 1 1138 145 145 ILE H H 8.86 0.02 1 1139 145 145 ILE HA H 4.64 0.02 1 1140 145 145 ILE HG2 H 0.82 0.02 1 1141 145 145 ILE HD1 H 0.84 0.02 1 1142 145 145 ILE C C 175.62 0.05 1 1143 145 145 ILE CA C 61.46 0.05 1 1144 145 145 ILE CB C 40.03 0.05 1 1145 145 145 ILE CG1 C 27.87 0.05 1 1146 145 145 ILE CG2 C 18.72 0.05 1 1147 145 145 ILE CD1 C 14.23 0.05 1 1148 145 145 ILE N N 124.16 0.05 1 1149 146 146 ARG H H 8.83 0.02 1 1150 146 146 ARG HA H 5.02 0.02 1 1151 146 146 ARG C C 175.52 0.05 1 1152 146 146 ARG CA C 55.36 0.05 1 1153 146 146 ARG CB C 32.56 0.05 1 1154 146 146 ARG CG C 27.83 0.05 1 1155 146 146 ARG CD C 43.26 0.05 1 1156 146 146 ARG N N 128.56 0.05 1 1157 147 147 LEU H H 8.47 0.02 1 1158 147 147 LEU HA H 5.50 0.02 1 1159 147 147 LEU HD1 H 0.70 0.02 1 1160 147 147 LEU HD2 H 0.76 0.02 1 1161 147 147 LEU C C 176.52 0.05 1 1162 147 147 LEU CA C 52.93 0.05 1 1163 147 147 LEU CB C 47.84 0.05 1 1164 147 147 LEU CG C 26.61 0.05 1 1165 147 147 LEU CD1 C 26.37 0.05 1 1166 147 147 LEU CD2 C 24.77 0.05 1 1167 147 147 LEU N N 123.24 0.05 1 1168 148 148 SER H H 8.79 0.02 1 1169 148 148 SER HA H 5.03 0.02 1 1170 148 148 SER HB2 H 3.94 0.02 2 1171 148 148 SER HB3 H 3.51 0.02 2 1172 148 148 SER C C 175.70 0.05 1 1173 148 148 SER CA C 57.19 0.05 1 1174 148 148 SER CB C 65.80 0.05 1 1175 148 148 SER N N 110.99 0.05 1 1176 149 149 ILE H H 7.81 0.02 1 1177 149 149 ILE HA H 4.81 0.02 1 1178 149 149 ILE HG2 H 1.11 0.02 1 1179 149 149 ILE HD1 H 0.96 0.02 1 1180 149 149 ILE C C 174.40 0.05 1 1181 149 149 ILE CA C 63.54 0.05 1 1182 149 149 ILE CB C 39.48 0.05 1 1183 149 149 ILE CG1 C 28.66 0.05 1 1184 149 149 ILE CG2 C 16.91 0.05 1 1185 149 149 ILE CD1 C 15.42 0.05 1 1186 149 149 ILE N N 128.94 0.05 1 1187 150 150 LYS H H 7.91 0.02 1 1188 150 150 LYS HA H 4.13 0.02 1 1189 150 150 LYS C C 177.50 0.05 1 1190 150 150 LYS CA C 58.84 0.05 1 1191 150 150 LYS CB C 32.02 0.05 1 1192 150 150 LYS CG C 23.99 0.05 1 1193 150 150 LYS CD C 29.99 0.05 1 1194 150 150 LYS CE C 41.99 0.05 1 1195 150 150 LYS N N 121.60 0.05 1 1196 151 151 GLU H H 7.99 0.02 1 1197 151 151 GLU HA H 4.39 0.02 1 1198 151 151 GLU C C 176.31 0.05 1 1199 151 151 GLU CA C 57.04 0.05 1 1200 151 151 GLU CB C 30.16 0.05 1 1201 151 151 GLU CG C 36.84 0.05 1 1202 151 151 GLU N N 115.72 0.05 1 1203 152 152 ALA H H 7.60 0.02 1 1204 152 152 ALA HA H 4.32 0.02 1 1205 152 152 ALA HB H 1.52 0.02 1 1206 152 152 ALA C C 176.97 0.05 1 1207 152 152 ALA CA C 52.65 0.05 1 1208 152 152 ALA CB C 19.42 0.05 1 1209 152 152 ALA N N 121.12 0.05 1 1210 153 153 THR H H 7.48 0.02 1 1211 153 153 THR HA H 4.32 0.02 1 1212 153 153 THR HG2 H 1.27 0.02 1 1213 153 153 THR C C 174.53 0.05 1 1214 153 153 THR CA C 61.91 0.05 1 1215 153 153 THR CB C 69.89 0.05 1 1216 153 153 THR CG2 C 21.56 0.05 1 1217 153 153 THR N N 110.62 0.05 1 1218 154 154 GLU H H 8.19 0.02 1 1219 154 154 GLU HA H 4.39 0.02 1 1220 154 154 GLU CA C 56.81 0.05 1 1221 154 154 GLU CB C 30.29 0.05 1 1222 154 154 GLU CG C 36.36 0.05 1 1223 154 154 GLU N N 122.81 0.05 1 1224 162 162 PRO CA C 63.02 0.05 1 1225 162 162 PRO CB C 31.95 0.05 1 1226 162 162 PRO CG C 27.36 0.05 1 1227 162 162 PRO CD C 50.39 0.05 1 1228 163 163 GLU H H 8.40 0.02 1 1229 163 163 GLU C C 175.84 0.05 1 1230 163 163 GLU CA C 56.32 0.05 1 1231 163 163 GLU CB C 30.55 0.05 1 1232 163 163 GLU CG C 36.33 0.05 1 1233 163 163 GLU N N 120.93 0.05 1 1234 164 164 ALA H H 8.27 0.02 1 1235 164 164 ALA HB H 1.40 0.02 1 1236 164 164 ALA CA C 50.39 0.05 1 1237 164 164 ALA CB C 18.28 0.05 1 1238 164 164 ALA N N 126.39 0.05 1 stop_ save_