data_18041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the EDC3-LSm domain ; _BMRB_accession_number 18041 _BMRB_flat_file_name bmr18041.str _Entry_type original _Submission_date 2011-11-07 _Accession_date 2011-11-07 _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 Truffault Vincent . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 490 "13C chemical shifts" 386 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18042 'Assigned NMR chemical shifts of EDC3:DCP2' stop_ _Original_release_date 2012-01-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural basis of Edc3- and Scd6-mediated activation of the Dcp1:Dcp2 mRNA decapping complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22085934 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fromm Simon A. . 2 Truffault Vincent . . 3 Kamenz Julia . . 4 Braun Joerg E. . 5 Hoffmann Niklas A. . 6 Izaurralde Elisa . . 7 Sprangers Remco . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 31 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 279 _Page_last 290 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EDC3-LSm domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EDC3-LSm domain' $EDC3-LSm stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EDC3-LSm _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EDC3-LSm _Molecular_mass 14016.833 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; GAMGMSVADFYGSNVEVLLN NDSKARGVITNFDSSNSILQ LRLANDSTKSIVTKDIKDLR ILPKNEIMPKNGTKSPSTNS TKLKSAETYSSKNKWSMDCD EEFDFAANLEKFDKKQVFAE FREKD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 1 MET 6 2 SER 7 3 VAL 8 4 ALA 9 5 ASP 10 6 PHE 11 7 TYR 12 8 GLY 13 9 SER 14 10 ASN 15 11 VAL 16 12 GLU 17 13 VAL 18 14 LEU 19 15 LEU 20 16 ASN 21 17 ASN 22 18 ASP 23 19 SER 24 20 LYS 25 21 ALA 26 22 ARG 27 23 GLY 28 24 VAL 29 25 ILE 30 26 THR 31 27 ASN 32 28 PHE 33 29 ASP 34 30 SER 35 31 SER 36 32 ASN 37 33 SER 38 34 ILE 39 35 LEU 40 36 GLN 41 37 LEU 42 38 ARG 43 39 LEU 44 40 ALA 45 41 ASN 46 42 ASP 47 43 SER 48 44 THR 49 45 LYS 50 46 SER 51 47 ILE 52 48 VAL 53 49 THR 54 50 LYS 55 51 ASP 56 52 ILE 57 53 LYS 58 54 ASP 59 55 LEU 60 56 ARG 61 57 ILE 62 58 LEU 63 59 PRO 64 60 LYS 65 61 ASN 66 62 GLU 67 63 ILE 68 64 MET 69 65 PRO 70 66 LYS 71 67 ASN 72 68 GLY 73 69 THR 74 70 LYS 75 71 SER 76 72 PRO 77 73 SER 78 74 THR 79 75 ASN 80 76 SER 81 77 THR 82 78 LYS 83 79 LEU 84 80 LYS 85 81 SER 86 82 ALA 87 83 GLU 88 84 THR 89 85 TYR 90 86 SER 91 87 SER 92 88 LYS 93 89 ASN 94 90 LYS 95 91 TRP 96 92 SER 97 93 MET 98 94 ASP 99 95 CYS 100 96 ASP 101 97 GLU 102 98 GLU 103 99 PHE 104 100 ASP 105 101 PHE 106 102 ALA 107 103 ALA 108 104 ASN 109 105 LEU 110 106 GLU 111 107 LYS 112 108 PHE 113 109 ASP 114 110 LYS 115 111 LYS 116 112 GLN 117 113 VAL 118 114 PHE 119 115 ALA 120 116 GLU 121 117 PHE 122 118 ARG 123 119 GLU 124 120 LYS 125 121 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18042 EDC3 76.80 96 100.00 100.00 3.49e-60 PDB 4A53 "Structural Basis Of The Dcp1:dcp2 Mrna Decapping Complex Activation By Edc3 And Scd6" 100.00 125 100.00 100.00 6.78e-84 PDB 4A54 "Structural Basis Of The Dcp1:dcp2 Mrna Decapping Complex Activation By Edc3 And Scd6" 76.80 96 100.00 100.00 3.49e-60 EMBL CAA22671 "enhancer of mRNA decapping Edc3 (predicted) [Schizosaccharomyces pombe]" 96.80 454 100.00 100.00 1.89e-77 REF NP_595858 "enhancer of mRNA decapping Edc3 (predicted) [Schizosaccharomyces pombe 972h-]" 96.80 454 100.00 100.00 1.89e-77 SP O94752 "RecName: Full=Enhancer of mRNA-decapping protein 3" 96.80 454 100.00 100.00 1.89e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EDC3-LSm 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 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 $EDC3-LSm 'recombinant technology' . Escherichia coli . pET 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 $EDC3-LSm 0.7 mM '[U-100% 15N]' NaPO4 50 mM 'natural abundance' imidazole 10 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMS C 13 'methyl carbons' ppm 2.6 na indirect . . . 1.0 TMS H 1 'methyl protons' ppm 0 na indirect . . . 1.0 TMS N 15 nitrogen ppm 0 na indirect . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EDC3-LSm domain' _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 1 5 MET H H 8.06 0.02 1 2 1 5 MET HA H 4.48 0.02 1 3 1 5 MET C C 175.63 0.05 1 4 1 5 MET CA C 55.52 0.05 1 5 1 5 MET CB C 33.86 0.05 1 6 1 5 MET CG C 32.08 0.05 1 7 1 5 MET N N 119.36 0.05 1 8 2 6 SER H H 8.58 0.02 1 9 2 6 SER HB3 H 3.85 0.02 2 10 2 6 SER CA C 57.09 0.05 1 11 2 6 SER CB C 64.00 0.05 1 12 2 6 SER N N 117.58 0.05 1 13 3 7 VAL H H 8.20 0.02 1 14 3 7 VAL HA H 3.63 0.02 1 15 3 7 VAL HB H 1.69 0.02 1 16 3 7 VAL HG1 H 0.83 0.02 2 17 3 7 VAL HG2 H 0.68 0.02 2 18 3 7 VAL C C 176.21 0.05 1 19 3 7 VAL CA C 64.95 0.05 1 20 3 7 VAL CB C 31.62 0.05 1 21 3 7 VAL CG2 C 21.47 0.05 2 22 4 8 ALA H H 7.83 0.02 1 23 4 8 ALA HA H 3.49 0.02 1 24 4 8 ALA HB H 1.22 0.02 1 25 4 8 ALA C C 178.88 0.05 1 26 4 8 ALA CA C 53.78 0.05 1 27 4 8 ALA CB C 18.22 0.05 1 28 4 8 ALA N N 120.78 0.05 1 29 5 9 ASP H H 7.64 0.02 1 30 5 9 ASP HA H 4.33 0.02 1 31 5 9 ASP HB2 H 2.44 0.02 1 32 5 9 ASP HB3 H 2.39 0.02 1 33 5 9 ASP C C 176.52 0.05 1 34 5 9 ASP CA C 55.75 0.05 1 35 5 9 ASP CB C 40.30 0.05 1 36 5 9 ASP N N 116.50 0.05 1 37 6 10 PHE H H 7.83 0.02 1 38 6 10 PHE HA H 4.52 0.02 1 39 6 10 PHE HB2 H 2.85 0.02 1 40 6 10 PHE HB3 H 3.26 0.02 1 41 6 10 PHE HD1 H 7.19 0.02 1 42 6 10 PHE HD2 H 7.19 0.02 1 43 6 10 PHE HE1 H 7.09 0.02 1 44 6 10 PHE HE2 H 7.09 0.02 1 45 6 10 PHE C C 175.92 0.05 1 46 6 10 PHE CA C 57.65 0.05 1 47 6 10 PHE CB C 39.27 0.05 1 48 6 10 PHE N N 116.52 0.05 1 49 7 11 TYR H H 7.53 0.02 1 50 7 11 TYR HA H 4.24 0.02 1 51 7 11 TYR HB2 H 3.08 0.02 1 52 7 11 TYR HB3 H 3.12 0.02 1 53 7 11 TYR HD1 H 7.02 0.02 1 54 7 11 TYR HD2 H 7.02 0.02 1 55 7 11 TYR HE1 H 6.80 0.02 1 56 7 11 TYR HE2 H 6.80 0.02 1 57 7 11 TYR C C 177.44 0.05 1 58 7 11 TYR CA C 58.78 0.05 1 59 7 11 TYR CB C 36.74 0.05 1 60 7 11 TYR N N 120.98 0.05 1 61 8 12 GLY H H 8.88 0.02 1 62 8 12 GLY HA2 H 3.45 0.02 1 63 8 12 GLY HA3 H 4.24 0.02 1 64 8 12 GLY C C 174.46 0.05 1 65 8 12 GLY CA C 45.28 0.05 1 66 8 12 GLY N N 113.37 0.05 1 67 9 13 SER H H 8.19 0.02 1 68 9 13 SER HA H 4.55 0.02 1 69 9 13 SER HB2 H 4.04 0.02 1 70 9 13 SER HB3 H 3.91 0.02 1 71 9 13 SER C C 172.61 0.05 1 72 9 13 SER CA C 59.70 0.05 1 73 9 13 SER CB C 64.14 0.05 1 74 9 13 SER N N 116.61 0.05 1 75 10 14 ASN H H 8.89 0.02 1 76 10 14 ASN HA H 5.01 0.02 1 77 10 14 ASN HB2 H 2.68 0.02 1 78 10 14 ASN HB3 H 2.68 0.02 1 79 10 14 ASN HD21 H 7.38 0.02 1 80 10 14 ASN HD22 H 6.68 0.02 1 81 10 14 ASN C C 174.74 0.05 1 82 10 14 ASN CA C 53.00 0.05 1 83 10 14 ASN CB C 39.56 0.05 1 84 10 14 ASN N N 123.09 0.05 1 85 11 15 VAL H H 9.23 0.02 1 86 11 15 VAL HA H 5.31 0.02 1 87 11 15 VAL HB H 1.95 0.02 1 88 11 15 VAL HG1 H 0.81 0.02 1 89 11 15 VAL HG2 H 0.70 0.02 1 90 11 15 VAL C C 173.81 0.05 1 91 11 15 VAL CA C 58.78 0.05 1 92 11 15 VAL CB C 36.24 0.05 1 93 11 15 VAL CG1 C 22.03 0.05 1 94 11 15 VAL CG2 C 19.65 0.05 1 95 11 15 VAL N N 117.74 0.05 1 96 12 16 GLU H H 8.76 0.02 1 97 12 16 GLU HA H 5.06 0.02 1 98 12 16 GLU HB2 H 2.00 0.02 2 99 12 16 GLU HB3 H 1.83 0.02 2 100 12 16 GLU HG2 H 2.01 0.02 2 101 12 16 GLU HG3 H 1.92 0.02 2 102 12 16 GLU C C 174.81 0.05 1 103 12 16 GLU CA C 55.06 0.05 1 104 12 16 GLU CB C 33.96 0.05 1 105 12 16 GLU CG C 38.19 0.05 1 106 12 16 GLU N N 119.81 0.05 1 107 13 17 VAL H H 9.40 0.02 1 108 13 17 VAL HA H 4.58 0.02 1 109 13 17 VAL HB H 1.92 0.02 1 110 13 17 VAL HG1 H 0.77 0.02 2 111 13 17 VAL HG2 H 0.86 0.02 2 112 13 17 VAL C C 173.47 0.05 1 113 13 17 VAL CA C 60.28 0.05 1 114 13 17 VAL CB C 33.77 0.05 1 115 13 17 VAL CG1 C 21.36 0.05 2 116 13 17 VAL CG2 C 23.13 0.05 2 117 13 17 VAL N N 126.17 0.05 1 118 14 18 LEU H H 8.72 0.02 1 119 14 18 LEU HA H 4.91 0.02 1 120 14 18 LEU HB2 H 1.37 0.02 1 121 14 18 LEU HB3 H 1.77 0.02 1 122 14 18 LEU HG H 1.58 0.02 1 123 14 18 LEU HD1 H 0.89 0.02 1 124 14 18 LEU HD2 H 0.87 0.02 1 125 14 18 LEU C C 176.06 0.05 1 126 14 18 LEU CA C 53.72 0.05 1 127 14 18 LEU CB C 43.72 0.05 1 128 14 18 LEU CG C 27.30 0.05 1 129 14 18 LEU CD1 C 23.99 0.05 1 130 14 18 LEU CD2 C 26.15 0.05 1 131 14 18 LEU N N 128.18 0.05 1 132 15 19 LEU H H 8.96 0.02 1 133 15 19 LEU HA H 5.08 0.02 1 134 15 19 LEU HB2 H 1.95 0.02 1 135 15 19 LEU HB3 H 1.70 0.02 1 136 15 19 LEU HG H 1.57 0.02 1 137 15 19 LEU HD1 H 0.82 0.02 1 138 15 19 LEU HD2 H 0.76 0.02 1 139 15 19 LEU C C 178.77 0.05 1 140 15 19 LEU CA C 54.53 0.05 1 141 15 19 LEU CB C 42.33 0.05 1 142 15 19 LEU CG C 28.64 0.05 1 143 15 19 LEU CD1 C 24.82 0.05 1 144 15 19 LEU CD2 C 24.52 0.05 1 145 15 19 LEU N N 127.32 0.05 1 146 16 20 ASN H H 8.58 0.02 1 147 16 20 ASN HA H 4.33 0.02 1 148 16 20 ASN HB2 H 2.81 0.02 1 149 16 20 ASN HB3 H 2.87 0.02 1 150 16 20 ASN HD21 H 7.63 0.02 1 151 16 20 ASN HD22 H 6.66 0.02 1 152 16 20 ASN C C 175.50 0.05 1 153 16 20 ASN CA C 55.66 0.05 1 154 16 20 ASN CB C 37.79 0.05 1 155 16 20 ASN N N 118.62 0.05 1 156 16 20 ASN ND2 N 111.42 0.05 1 157 17 21 ASN H H 7.73 0.02 1 158 17 21 ASN HA H 4.62 0.02 1 159 17 21 ASN HB2 H 3.28 0.02 1 160 17 21 ASN HB3 H 2.77 0.02 1 161 17 21 ASN HD21 H 6.9 0.02 2 162 17 21 ASN C C 175.49 0.05 1 163 17 21 ASN CA C 52.48 0.05 1 164 17 21 ASN CB C 37.14 0.05 1 165 17 21 ASN N N 116.44 0.05 1 166 18 22 ASP H H 8.35 0.02 1 167 18 22 ASP HA H 4.39 0.02 1 168 18 22 ASP HB2 H 2.92 0.02 2 169 18 22 ASP C C 175.03 0.05 1 170 18 22 ASP CA C 56.81 0.05 1 171 18 22 ASP CB C 39.06 0.05 1 172 18 22 ASP N N 113.77 0.05 1 173 19 23 SER H H 7.66 0.02 1 174 19 23 SER HA H 4.56 0.02 1 175 19 23 SER HB2 H 4.00 0.02 2 176 19 23 SER HB3 H 3.79 0.02 2 177 19 23 SER C C 172.63 0.05 1 178 19 23 SER CA C 58.43 0.05 1 179 19 23 SER CB C 64.72 0.05 1 180 19 23 SER N N 114.18 0.05 1 181 20 24 LYS H H 8.33 0.02 1 182 20 24 LYS HA H 5.58 0.02 1 183 20 24 LYS HB2 H 1.61 0.02 1 184 20 24 LYS HB3 H 1.61 0.02 1 185 20 24 LYS HG2 H 1.35 0.02 1 186 20 24 LYS HG3 H 1.35 0.02 1 187 20 24 LYS HD2 H 1.57 0.02 1 188 20 24 LYS HD3 H 1.57 0.02 1 189 20 24 LYS HE2 H 2.92 0.02 1 190 20 24 LYS HE3 H 2.92 0.02 1 191 20 24 LYS C C 176.16 0.05 1 192 20 24 LYS CA C 54.77 0.05 1 193 20 24 LYS CB C 36.77 0.05 1 194 20 24 LYS CG C 25.43 0.05 1 195 20 24 LYS CD C 29.69 0.05 1 196 20 24 LYS CE C 42.07 0.05 1 197 20 24 LYS N N 118.57 0.05 1 198 21 25 ALA H H 8.84 0.02 1 199 21 25 ALA HA H 4.72 0.02 1 200 21 25 ALA HB H 1.12 0.02 1 201 21 25 ALA C C 174.81 0.05 1 202 21 25 ALA CA C 50.82 0.05 1 203 21 25 ALA CB C 21.77 0.05 1 204 21 25 ALA N N 123.64 0.05 1 205 22 26 ARG H H 8.43 0.02 1 206 22 26 ARG HA H 5.57 0.02 1 207 22 26 ARG HB2 H 1.82 0.02 2 208 22 26 ARG HB3 H 1.73 0.02 2 209 22 26 ARG HG2 H 1.69 0.02 2 210 22 26 ARG HG3 H 1.58 0.02 2 211 22 26 ARG HD2 H 3.16 0.02 1 212 22 26 ARG HD3 H 3.16 0.02 1 213 22 26 ARG C C 175.09 0.05 1 214 22 26 ARG CA C 54.11 0.05 1 215 22 26 ARG CB C 33.87 0.05 1 216 22 26 ARG CG C 27.66 0.05 1 217 22 26 ARG CD C 43.71 0.05 1 218 22 26 ARG N N 120.67 0.05 1 219 23 27 GLY H H 8.50 0.02 1 220 23 27 GLY HA2 H 4.18 0.02 2 221 23 27 GLY HA3 H 4.12 0.02 2 222 23 27 GLY C C 170.52 0.05 1 223 23 27 GLY CA C 45.77 0.05 1 224 23 27 GLY N N 108.68 0.05 1 225 24 28 VAL H H 8.34 0.02 1 226 24 28 VAL HA H 4.90 0.02 1 227 24 28 VAL HB H 1.80 0.02 1 228 24 28 VAL HG1 H 0.73 0.02 1 229 24 28 VAL HG2 H 0.92 0.02 1 230 24 28 VAL C C 177.27 0.05 1 231 24 28 VAL CA C 60.23 0.05 1 232 24 28 VAL CB C 34.75 0.05 1 233 24 28 VAL CG1 C 20.75 0.05 1 234 24 28 VAL CG2 C 21.67 0.05 1 235 24 28 VAL N N 119.81 0.05 1 236 25 29 ILE H H 8.37 0.02 1 237 25 29 ILE HA H 4.33 0.02 1 238 25 29 ILE HB H 2.09 0.02 1 239 25 29 ILE HG12 H 1.80 0.02 2 240 25 29 ILE HG13 H 0.84 0.02 2 241 25 29 ILE HG2 H 0.91 0.02 1 242 25 29 ILE HD1 H 0.82 0.02 1 243 25 29 ILE C C 176.57 0.05 1 244 25 29 ILE CA C 62.98 0.05 1 245 25 29 ILE CB C 37.41 0.05 1 246 25 29 ILE CG1 C 28.16 0.05 1 247 25 29 ILE CG2 C 17.57 0.05 1 248 25 29 ILE CD1 C 14.02 0.05 1 249 25 29 ILE N N 125.98 0.05 1 250 26 30 THR H H 8.79 0.02 1 251 26 30 THR HA H 4.43 0.02 1 252 26 30 THR HB H 4.17 0.02 1 253 26 30 THR HG2 H 1.11 0.02 1 254 26 30 THR C C 174.64 0.05 1 255 26 30 THR CA C 61.62 0.05 1 256 26 30 THR CB C 69.61 0.05 1 257 26 30 THR CG2 C 22.76 0.05 1 258 26 30 THR N N 119.77 0.05 1 259 27 31 ASN H H 7.51 0.02 1 260 27 31 ASN HA H 4.59 0.02 1 261 27 31 ASN HB2 H 2.49 0.02 1 262 27 31 ASN HB3 H 2.84 0.02 1 263 27 31 ASN C C 172.43 0.05 1 264 27 31 ASN CA C 54.09 0.05 1 265 27 31 ASN CB C 42.05 0.05 1 266 27 31 ASN N N 116.60 0.05 1 267 28 32 PHE H H 8.37 0.02 1 268 28 32 PHE HA H 5.22 0.02 1 269 28 32 PHE HB2 H 2.98 0.02 1 270 28 32 PHE HB3 H 3.13 0.02 1 271 28 32 PHE HD1 H 7.10 0.02 1 272 28 32 PHE HD2 H 7.10 0.02 1 273 28 32 PHE HE1 H 6.80 0.02 1 274 28 32 PHE HE2 H 6.80 0.02 1 275 28 32 PHE C C 172.70 0.05 1 276 28 32 PHE CA C 56.84 0.05 1 277 28 32 PHE CB C 41.86 0.05 1 278 28 32 PHE N N 122.27 0.05 1 279 29 33 ASP H H 8.37 0.02 1 280 29 33 ASP HA H 4.69 0.02 1 281 29 33 ASP HB2 H 2.81 0.02 2 282 29 33 ASP HB3 H 2.51 0.02 2 283 29 33 ASP CA C 51.66 0.05 1 284 29 33 ASP CB C 41.50 0.05 1 285 29 33 ASP N N 127.20 0.05 1 286 32 36 ASN HD21 H 8.23 0.02 1 287 32 36 ASN HD22 H 6.80 0.02 1 288 32 36 ASN C C 173.71 0.05 1 289 32 36 ASN CA C 52.84 0.05 1 290 32 36 ASN CB C 39.78 0.05 1 291 32 36 ASN ND2 N 116.08 0.05 1 292 33 37 SER H H 7.83 0.02 1 293 33 37 SER HA H 3.88 0.02 1 294 33 37 SER HB2 H 4.44 0.02 2 295 33 37 SER HB3 H 4.00 0.02 2 296 33 37 SER C C 173.04 0.05 1 297 33 37 SER CA C 59.47 0.05 1 298 33 37 SER CB C 61.86 0.05 1 299 33 37 SER N N 115.51 0.05 1 300 34 38 ILE H H 7.48 0.02 1 301 34 38 ILE HA H 4.79 0.02 1 302 34 38 ILE HB H 1.56 0.02 1 303 34 38 ILE HG12 H 1.47 0.02 2 304 34 38 ILE HG13 H 0.87 0.02 2 305 34 38 ILE HG2 H 0.75 0.02 1 306 34 38 ILE HD1 H 0.75 0.02 1 307 34 38 ILE C C 174.50 0.05 1 308 34 38 ILE CA C 59.60 0.05 1 309 34 38 ILE CB C 41.68 0.05 1 310 34 38 ILE CG1 C 27.61 0.05 1 311 34 38 ILE CG2 C 17.89 0.05 1 312 34 38 ILE CD1 C 12.91 0.05 1 313 34 38 ILE N N 117.90 0.05 1 314 35 39 LEU H H 9.44 0.02 1 315 35 39 LEU HA H 4.99 0.02 1 316 35 39 LEU HB2 H 1.45 0.02 1 317 35 39 LEU HB3 H 1.86 0.02 1 318 35 39 LEU HG H 1.58 0.02 1 319 35 39 LEU HD1 H 0.91 0.02 1 320 35 39 LEU HD2 H 0.71 0.02 1 321 35 39 LEU C C 174.07 0.05 1 322 35 39 LEU CA C 53.62 0.05 1 323 35 39 LEU CB C 45.68 0.05 1 324 35 39 LEU CG C 26.76 0.05 1 325 35 39 LEU CD1 C 25.27 0.05 1 326 35 39 LEU CD2 C 26.44 0.05 1 327 35 39 LEU N N 130.16 0.05 1 328 36 40 GLN H H 8.72 0.02 1 329 36 40 GLN HA H 5.19 0.02 1 330 36 40 GLN HB2 H 1.89 0.02 1 331 36 40 GLN HB3 H 1.82 0.02 1 332 36 40 GLN HG2 H 2.22 0.02 2 333 36 40 GLN HG3 H 2.10 0.02 2 334 36 40 GLN HE21 H 7.15 0.02 1 335 36 40 GLN HE22 H 6.77 0.02 1 336 36 40 GLN C C 174.00 0.05 1 337 36 40 GLN CA C 54.87 0.05 1 338 36 40 GLN CB C 31.27 0.05 1 339 36 40 GLN CG C 34.51 0.05 1 340 36 40 GLN N N 124.26 0.05 1 341 36 40 GLN NE2 N 111.42 0.05 1 342 37 41 LEU H H 8.87 0.02 1 343 37 41 LEU HA H 5.17 0.02 1 344 37 41 LEU HB2 H 1.29 0.02 1 345 37 41 LEU HB3 H 1.29 0.02 1 346 37 41 LEU HG H 1.30 0.02 1 347 37 41 LEU HD1 H 0.49 0.02 1 348 37 41 LEU HD2 H 0.49 0.02 1 349 37 41 LEU C C 175.60 0.05 1 350 37 41 LEU CA C 52.45 0.05 1 351 37 41 LEU CB C 46.54 0.05 1 352 37 41 LEU CG C 27.41 0.05 1 353 37 41 LEU CD1 C 25.28 0.05 1 354 37 41 LEU CD2 C 25.28 0.05 1 355 37 41 LEU N N 124.12 0.05 1 356 38 42 ARG H H 9.46 0.02 1 357 38 42 ARG HA H 4.88 0.02 1 358 38 42 ARG HB2 H 1.80 0.02 2 359 38 42 ARG HB3 H 1.70 0.02 2 360 38 42 ARG HG2 H 1.70 0.02 2 361 38 42 ARG HG3 H 1.58 0.02 2 362 38 42 ARG HD2 H 3.22 0.02 2 363 38 42 ARG HD3 H 3.17 0.02 2 364 38 42 ARG C C 176.62 0.05 1 365 38 42 ARG CA C 55.21 0.05 1 366 38 42 ARG CB C 31.31 0.05 1 367 38 42 ARG CG C 27.30 0.05 1 368 38 42 ARG CD C 43.31 0.05 1 369 38 42 ARG N N 124.43 0.05 1 370 39 43 LEU H H 9.00 0.02 1 371 39 43 LEU HA H 4.71 0.02 1 372 39 43 LEU HB2 H 1.83 0.02 2 373 39 43 LEU HB3 H 1.74 0.02 2 374 39 43 LEU HG H 1.61 0.02 1 375 39 43 LEU HD1 H 0.86 0.02 2 376 39 43 LEU HD2 H 0.87 0.02 2 377 39 43 LEU C C 178.56 0.05 1 378 39 43 LEU CA C 54.85 0.05 1 379 39 43 LEU CB C 42.29 0.05 1 380 39 43 LEU CG C 27.64 0.05 1 381 39 43 LEU CD1 C 23.45 0.05 2 382 39 43 LEU CD2 C 25.65 0.05 2 383 39 43 LEU N N 128.99 0.05 1 384 40 44 ALA H H 8.68 0.02 1 385 40 44 ALA HA H 4.17 0.02 1 386 40 44 ALA HB H 1.47 0.02 1 387 40 44 ALA C C 177.69 0.05 1 388 40 44 ALA CA C 54.69 0.05 1 389 40 44 ALA CB C 18.56 0.05 1 390 40 44 ALA N N 122.60 0.05 1 391 41 45 ASN H H 7.65 0.02 1 392 41 45 ASN C C 175.39 0.05 1 393 41 45 ASN CA C 52.34 0.05 1 394 41 45 ASN CB C 36.91 0.05 1 395 41 45 ASN N N 113.62 0.05 1 396 42 46 ASP H H 8.32 0.02 1 397 42 46 ASP HA H 4.32 0.02 1 398 42 46 ASP HB3 H 2.94 0.02 2 399 42 46 ASP C C 175.22 0.05 1 400 42 46 ASP CA C 56.83 0.05 1 401 42 46 ASP CB C 39.30 0.05 1 402 42 46 ASP N N 114.01 0.05 1 403 43 47 SER H H 7.66 0.02 1 404 43 47 SER HA H 4.59 0.02 1 405 43 47 SER HB2 H 3.98 0.02 1 406 43 47 SER HB3 H 3.87 0.02 1 407 43 47 SER C C 172.14 0.05 1 408 43 47 SER CA C 58.44 0.05 1 409 43 47 SER CB C 64.80 0.05 1 410 43 47 SER N N 114.70 0.05 1 411 44 48 THR H H 8.41 0.02 1 412 44 48 THR HA H 5.31 0.02 1 413 44 48 THR HB H 3.97 0.02 1 414 44 48 THR HG2 H 1.05 0.02 1 415 44 48 THR C C 174.19 0.05 1 416 44 48 THR CA C 61.05 0.05 1 417 44 48 THR CB C 71.09 0.05 1 418 44 48 THR CG2 C 21.54 0.05 1 419 44 48 THR N N 114.20 0.05 1 420 45 49 LYS H H 9.14 0.02 1 421 45 49 LYS HA H 4.66 0.02 1 422 45 49 LYS HB2 H 1.64 0.02 1 423 45 49 LYS HB3 H 1.64 0.02 1 424 45 49 LYS HG2 H 1.4 0.02 2 425 45 49 LYS HG3 H 1.2 0.02 2 426 45 49 LYS HD2 H 1.57 0.02 1 427 45 49 LYS HD3 H 1.57 0.02 1 428 45 49 LYS HE2 H 3.0 0.02 1 429 45 49 LYS HE3 H 3.0 0.02 1 430 45 49 LYS C C 174.46 0.05 1 431 45 49 LYS CA C 54.77 0.05 1 432 45 49 LYS CB C 36.64 0.05 1 433 45 49 LYS CG C 24.95 0.05 1 434 45 49 LYS CD C 29.51 0.05 1 435 45 49 LYS CE C 42.03 0.05 1 436 45 49 LYS N N 126.64 0.05 1 437 46 50 SER H H 8.74 0.02 1 438 46 50 SER HA H 5.13 0.02 1 439 46 50 SER HB2 H 3.65 0.02 1 440 46 50 SER HB3 H 3.75 0.02 1 441 46 50 SER C C 173.57 0.05 1 442 46 50 SER CA C 57.88 0.05 1 443 46 50 SER CB C 63.88 0.05 1 444 46 50 SER N N 122.64 0.05 1 445 47 51 ILE H H 9.31 0.02 1 446 47 51 ILE HA H 4.35 0.02 1 447 47 51 ILE HB H 1.67 0.02 1 448 47 51 ILE HG12 H 1.37 0.02 2 449 47 51 ILE HG13 H 0.99 0.02 2 450 47 51 ILE HG2 H 0.79 0.02 1 451 47 51 ILE HD1 H 0.66 0.02 1 452 47 51 ILE C C 174.86 0.05 1 453 47 51 ILE CA C 59.72 0.05 1 454 47 51 ILE CB C 41.91 0.05 1 455 47 51 ILE CG1 C 27.32 0.05 1 456 47 51 ILE CG2 C 18.05 0.05 1 457 47 51 ILE CD1 C 14.05 0.05 1 458 47 51 ILE N N 126.59 0.05 1 459 48 52 VAL H H 8.95 0.02 1 460 48 52 VAL HA H 4.63 0.02 1 461 48 52 VAL HB H 2.21 0.02 1 462 48 52 VAL HG1 H 1.09 0.02 1 463 48 52 VAL HG2 H 1.04 0.02 1 464 48 52 VAL C C 179.17 0.05 1 465 48 52 VAL CA C 61.83 0.05 1 466 48 52 VAL CB C 31.31 0.05 1 467 48 52 VAL CG1 C 22.17 0.05 1 468 48 52 VAL CG2 C 21.36 0.05 1 469 48 52 VAL N N 128.15 0.05 1 470 49 53 THR H H 8.74 0.02 1 471 49 53 THR HA H 3.72 0.02 1 472 49 53 THR HB H 4.31 0.02 1 473 49 53 THR HG2 H 1.23 0.02 1 474 49 53 THR C C 177.51 0.05 1 475 49 53 THR CA C 66.29 0.05 1 476 49 53 THR CB C 67.50 0.05 1 477 49 53 THR CG2 C 22.91 0.05 1 478 49 53 THR N N 118.58 0.05 1 479 50 54 LYS H H 7.56 0.02 1 480 50 54 LYS HA H 4.28 0.02 1 481 50 54 LYS HB2 H 1.85 0.02 1 482 50 54 LYS HB3 H 1.85 0.02 1 483 50 54 LYS HG2 H 1.43 0.02 1 484 50 54 LYS HG3 H 1.43 0.02 1 485 50 54 LYS HD2 H 1.6 0.02 1 486 50 54 LYS HD3 H 1.6 0.02 1 487 50 54 LYS HE2 H 3.0 0.02 1 488 50 54 LYS HE3 H 3.0 0.02 1 489 50 54 LYS C C 176.18 0.05 1 490 50 54 LYS CA C 57.98 0.05 1 491 50 54 LYS CB C 31.76 0.05 1 492 50 54 LYS CG C 24.43 0.05 1 493 50 54 LYS CD C 29.26 0.05 1 494 50 54 LYS CE C 41.79 0.05 1 495 50 54 LYS N N 119.68 0.05 1 496 51 55 ASP H H 7.91 0.02 1 497 51 55 ASP HA H 4.80 0.02 1 498 51 55 ASP HB2 H 2.95 0.02 1 499 51 55 ASP HB3 H 2.73 0.02 1 500 51 55 ASP C C 175.15 0.05 1 501 51 55 ASP CA C 54.67 0.05 1 502 51 55 ASP CB C 41.19 0.05 1 503 51 55 ASP N N 118.39 0.05 1 504 52 56 ILE H H 7.46 0.02 1 505 52 56 ILE HA H 3.73 0.02 1 506 52 56 ILE HB H 1.93 0.02 1 507 52 56 ILE HG12 H 1.72 0.02 2 508 52 56 ILE HG13 H 0.56 0.02 2 509 52 56 ILE HG2 H 0.67 0.02 1 510 52 56 ILE HD1 H 0.69 0.02 1 511 52 56 ILE C C 174.72 0.05 1 512 52 56 ILE CA C 63.50 0.05 1 513 52 56 ILE CB C 38.62 0.05 1 514 52 56 ILE CG1 C 27.88 0.05 1 515 52 56 ILE CG2 C 17.39 0.05 1 516 52 56 ILE CD1 C 14.15 0.05 1 517 52 56 ILE N N 119.41 0.05 1 518 53 57 LYS H H 9.32 0.02 1 519 53 57 LYS HA H 4.37 0.02 1 520 53 57 LYS HB2 H 1.59 0.02 1 521 53 57 LYS HB3 H 1.53 0.02 1 522 53 57 LYS HG2 H 1.4 0.02 1 523 53 57 LYS HG3 H 1.4 0.02 1 524 53 57 LYS HD2 H 1.72 0.02 2 525 53 57 LYS HD3 H 1.68 0.02 2 526 53 57 LYS HE2 H 3.01 0.02 1 527 53 57 LYS HE3 H 3.01 0.02 1 528 53 57 LYS C C 176.03 0.05 1 529 53 57 LYS CA C 57.39 0.05 1 530 53 57 LYS CB C 33.99 0.05 1 531 53 57 LYS CG C 25.01 0.05 1 532 53 57 LYS CD C 29.86 0.05 1 533 53 57 LYS CE C 41.65 0.05 1 534 53 57 LYS N N 129.84 0.05 1 535 54 58 ASP H H 8.10 0.02 1 536 54 58 ASP HA H 4.76 0.02 1 537 54 58 ASP HB2 H 2.62 0.02 2 538 54 58 ASP HB3 H 2.50 0.02 2 539 54 58 ASP C C 172.82 0.05 1 540 54 58 ASP CA C 53.93 0.05 1 541 54 58 ASP CB C 45.02 0.05 1 542 54 58 ASP N N 116.89 0.05 1 543 55 59 LEU H H 8.29 0.02 1 544 55 59 LEU HA H 4.89 0.02 1 545 55 59 LEU HB2 H 1.45 0.02 2 546 55 59 LEU HB3 H 1.28 0.02 2 547 55 59 LEU HG H 1.28 0.02 1 548 55 59 LEU HD1 H 0.51 0.02 2 549 55 59 LEU HD2 H 0.60 0.02 2 550 55 59 LEU C C 173.88 0.05 1 551 55 59 LEU CA C 54.97 0.05 1 552 55 59 LEU CB C 45.36 0.05 1 553 55 59 LEU CG C 27.50 0.05 1 554 55 59 LEU CD1 C 25.35 0.05 2 555 55 59 LEU CD2 C 26.09 0.05 2 556 55 59 LEU N N 124.27 0.05 1 557 56 60 ARG H H 8.68 0.02 1 558 56 60 ARG HA H 4.74 0.02 1 559 56 60 ARG HB2 H 1.76 0.02 1 560 56 60 ARG HB3 H 1.76 0.02 1 561 56 60 ARG HG2 H 1.61 0.02 1 562 56 60 ARG HG3 H 1.61 0.02 1 563 56 60 ARG HD2 H 3.15 0.02 2 564 56 60 ARG HD3 H 3.06 0.02 2 565 56 60 ARG C C 174.32 0.05 1 566 56 60 ARG CA C 54.16 0.05 1 567 56 60 ARG CB C 33.02 0.05 1 568 56 60 ARG CG C 27.24 0.05 1 569 56 60 ARG CD C 43.58 0.05 1 570 56 60 ARG N N 123.54 0.05 1 571 57 61 ILE H H 8.60 0.02 1 572 57 61 ILE HA H 4.23 0.02 1 573 57 61 ILE HB H 1.75 0.02 1 574 57 61 ILE HG12 H 1.36 0.02 2 575 57 61 ILE HG13 H 1.08 0.02 2 576 57 61 ILE HG2 H 0.94 0.02 1 577 57 61 ILE HD1 H 0.57 0.02 1 578 57 61 ILE C C 175.99 0.05 1 579 57 61 ILE CA C 60.84 0.05 1 580 57 61 ILE CB C 37.39 0.05 1 581 57 61 ILE CG1 C 27.96 0.05 1 582 57 61 ILE CG2 C 17.62 0.05 1 583 57 61 ILE CD1 C 12.10 0.05 1 584 57 61 ILE N N 124.42 0.05 1 585 58 62 LEU H H 8.51 0.02 1 586 58 62 LEU HA H 4.62 0.02 1 587 58 62 LEU HB2 H 1.42 0.02 1 588 58 62 LEU HB3 H 1.42 0.02 1 589 58 62 LEU HG H 1.50 0.02 1 590 58 62 LEU HD1 H 0.76 0.02 2 591 58 62 LEU HD2 H 0.73 0.02 2 592 58 62 LEU CA C 52.45 0.05 1 593 58 62 LEU CB C 41.42 0.05 1 594 58 62 LEU CG C 27.20 0.05 1 595 58 62 LEU CD1 C 22.87 0.05 2 596 58 62 LEU CD2 C 25.43 0.05 2 597 58 62 LEU N N 129.80 0.05 1 598 59 63 PRO HD3 H 3.57 0.02 2 599 59 63 PRO CD C 50.40 0.05 1 600 60 64 LYS HE3 H 3.08 0.02 2 601 61 65 ASN C C 174.94 0.05 1 602 61 65 ASN CA C 53.42 0.05 1 603 61 65 ASN CB C 38.85 0.05 1 604 62 66 GLU H H 8.15 0.02 1 605 62 66 GLU HA H 4.22 0.02 1 606 62 66 GLU HB2 H 1.96 0.02 1 607 62 66 GLU HB3 H 1.96 0.02 1 608 62 66 GLU HG2 H 2.10 0.02 2 609 62 66 GLU HG3 H 1.94 0.02 2 610 62 66 GLU C C 175.95 0.05 1 611 62 66 GLU CA C 56.61 0.05 1 612 62 66 GLU CB C 30.38 0.05 1 613 62 66 GLU CG C 36.43 0.05 1 614 62 66 GLU N N 120.83 0.05 1 615 63 67 ILE H H 7.98 0.02 1 616 63 67 ILE HA H 4.12 0.02 1 617 63 67 ILE HB H 1.85 0.02 1 618 63 67 ILE HG12 H 1.46 0.02 2 619 63 67 ILE HG13 H 1.16 0.02 2 620 63 67 ILE HG2 H 0.88 0.02 1 621 63 67 ILE HD1 H 0.84 0.02 1 622 63 67 ILE C C 175.86 0.05 1 623 63 67 ILE CA C 61.05 0.05 1 624 63 67 ILE CB C 38.42 0.05 1 625 63 67 ILE CG1 C 27.29 0.05 1 626 63 67 ILE CG2 C 17.59 0.05 1 627 63 67 ILE CD1 C 12.87 0.05 1 628 63 67 ILE N N 121.32 0.05 1 629 64 68 MET H H 8.29 0.02 1 630 64 68 MET HA H 4.79 0.02 1 631 64 68 MET HB2 H 2.04 0.02 2 632 64 68 MET HB3 H 1.96 0.02 2 633 64 68 MET HG2 H 2.64 0.02 2 634 64 68 MET HG3 H 2.55 0.02 2 635 64 68 MET CA C 53.02 0.05 1 636 64 68 MET CB C 32.39 0.05 1 637 64 68 MET CG C 31.88 0.05 1 638 64 68 MET N N 125.31 0.05 1 639 78 82 LYS HA H 4.3 0.02 1 640 78 82 LYS HB3 H 1.8 0.02 2 641 78 82 LYS HG3 H 1.4 0.02 2 642 78 82 LYS HD3 H 1.6 0.02 2 643 78 82 LYS HE3 H 2.9 0.02 2 644 78 82 LYS CA C 56.43 0.05 1 645 78 82 LYS CB C 32.76 0.05 1 646 78 82 LYS CG C 24.81 0.05 1 647 78 82 LYS CD C 29.22 0.05 1 648 78 82 LYS CE C 42.15 0.05 1 649 79 83 LEU H H 8.11 0.02 1 650 79 83 LEU HA H 4.28 0.02 1 651 79 83 LEU HB2 H 1.63 0.02 2 652 79 83 LEU HB3 H 1.55 0.02 2 653 79 83 LEU HG H 1.59 0.02 1 654 79 83 LEU HD1 H 0.85 0.02 2 655 79 83 LEU HD2 H 0.90 0.02 2 656 79 83 LEU C C 177.30 0.05 1 657 79 83 LEU CA C 55.25 0.05 1 658 79 83 LEU CB C 42.35 0.05 1 659 79 83 LEU CG C 27.00 0.05 1 660 79 83 LEU CD1 C 23.55 0.05 2 661 79 83 LEU CD2 C 25.11 0.05 2 662 79 83 LEU N N 123.00 0.05 1 663 80 84 LYS H H 8.27 0.02 1 664 80 84 LYS HA H 4.27 0.02 1 665 80 84 LYS HB2 H 1.83 0.02 2 666 80 84 LYS HB3 H 1.75 0.02 2 667 80 84 LYS CA C 56.56 0.05 1 668 80 84 LYS N N 122.19 0.05 1 669 81 85 SER HA H 4.33 0.02 1 670 81 85 SER HB3 H 3.88 0.02 2 671 81 85 SER C C 175.25 0.05 1 672 81 85 SER CA C 61.20 0.05 1 673 81 85 SER CB C 62.92 0.05 1 674 82 86 ALA H H 7.45 0.02 1 675 82 86 ALA HA H 4.75 0.02 1 676 82 86 ALA HB H 1.39 0.02 1 677 82 86 ALA C C 177.79 0.05 1 678 82 86 ALA CA C 52.89 0.05 1 679 82 86 ALA CB C 19.21 0.05 1 680 82 86 ALA N N 116.69 0.05 1 681 83 87 GLU H H 8.30 0.02 1 682 83 87 GLU HA H 4.26 0.02 1 683 83 87 GLU HB2 H 1.97 0.02 2 684 83 87 GLU HB3 H 1.90 0.02 2 685 83 87 GLU HG3 H 2.21 0.02 2 686 83 87 GLU C C 176.67 0.05 1 687 83 87 GLU CA C 56.83 0.05 1 688 83 87 GLU CB C 30.22 0.05 1 689 83 87 GLU CG C 36.36 0.05 1 690 83 87 GLU N N 119.44 0.05 1 691 84 88 THR H H 8.01 0.02 1 692 84 88 THR HA H 4.28 0.02 1 693 84 88 THR HB H 4.16 0.02 1 694 84 88 THR HG2 H 1.21 0.02 1 695 84 88 THR CA C 61.95 0.05 1 696 84 88 THR CB C 69.88 0.05 1 697 84 88 THR CG2 C 21.74 0.05 1 698 84 88 THR N N 114.20 0.05 1 699 90 94 LYS HA H 4.3 0.02 1 700 90 94 LYS HB3 H 1.8 0.02 2 701 90 94 LYS HG3 H 1.4 0.02 2 702 90 94 LYS HD3 H 1.6 0.02 2 703 90 94 LYS HE3 H 2.9 0.02 2 704 90 94 LYS C C 176.03 0.05 1 705 90 94 LYS CA C 56.82 0.05 1 706 90 94 LYS CB C 32.86 0.05 1 707 90 94 LYS CG C 24.47 0.05 1 708 90 94 LYS CD C 29.10 0.05 1 709 90 94 LYS CE C 42.25 0.05 1 710 91 95 TRP H H 8.04 0.02 1 711 91 95 TRP HA H 4.63 0.02 1 712 91 95 TRP HB2 H 3.32 0.02 2 713 91 95 TRP HB3 H 3.20 0.02 2 714 91 95 TRP HD1 H 7.20 0.02 1 715 91 95 TRP HE1 H 10.11 0.02 1 716 91 95 TRP HZ2 H 7.40 0.02 1 717 91 95 TRP C C 176.02 0.05 1 718 91 95 TRP CA C 57.21 0.05 1 719 91 95 TRP CB C 29.62 0.05 1 720 91 95 TRP N N 120.86 0.05 1 721 92 96 SER H H 7.91 0.02 1 722 92 96 SER CA C 58.10 0.05 1 723 92 96 SER N N 116.54 0.05 1 724 94 98 ASP HA H 4.3 0.02 1 725 94 98 ASP C C 176.25 0.05 1 726 94 98 ASP CA C 54.73 0.05 1 727 94 98 ASP CB C 41.39 0.05 1 728 95 99 CYS H H 8.30 0.02 1 729 95 99 CYS C C 176.34 0.05 1 730 95 99 CYS CA C 56.05 0.05 1 731 95 99 CYS CB C 30.26 0.05 1 732 95 99 CYS N N 118.53 0.05 1 733 96 100 ASP H H 8.30 0.02 1 734 96 100 ASP HA H 4.2 0.02 1 735 96 100 ASP HB3 H 2.98 0.02 2 736 96 100 ASP C C 174.39 0.05 1 737 96 100 ASP CA C 56.74 0.05 1 738 96 100 ASP CB C 41.36 0.05 1 739 96 100 ASP N N 121.14 0.05 1 740 97 101 GLU H H 8.30 0.02 1 741 97 101 GLU HA H 4.6 0.02 1 742 97 101 GLU C C 176.16 0.05 1 743 97 101 GLU CA C 54.67 0.05 1 744 97 101 GLU CB C 35.84 0.05 1 745 97 101 GLU N N 121.19 0.05 1 746 98 102 GLU H H 8.24 0.02 1 747 98 102 GLU HB3 H 1.95 0.02 2 748 98 102 GLU C C 176.12 0.05 1 749 98 102 GLU CA C 56.74 0.05 1 750 98 102 GLU CB C 30.30 0.05 1 751 98 102 GLU N N 120.88 0.05 1 752 99 103 PHE H H 8.11 0.02 1 753 99 103 PHE HA H 4.43 0.02 1 754 99 103 PHE HB2 H 2.95 0.02 2 755 99 103 PHE HB3 H 2.85 0.02 2 756 99 103 PHE HD1 H 7.03 0.02 1 757 99 103 PHE HD2 H 7.03 0.02 1 758 99 103 PHE HE1 H 6.74 0.02 1 759 99 103 PHE HE2 H 6.74 0.02 1 760 99 103 PHE C C 175.01 0.05 1 761 99 103 PHE CA C 57.97 0.05 1 762 99 103 PHE CB C 39.84 0.05 1 763 99 103 PHE N N 121.26 0.05 1 764 100 104 ASP H H 8.07 0.02 1 765 100 104 ASP HA H 4.54 0.02 1 766 100 104 ASP HB2 H 2.58 0.02 2 767 100 104 ASP HB3 H 2.47 0.02 2 768 100 104 ASP C C 176.01 0.05 1 769 100 104 ASP CA C 53.73 0.05 1 770 100 104 ASP CB C 41.06 0.05 1 771 100 104 ASP N N 122.78 0.05 1 772 101 105 PHE H H 8.08 0.02 1 773 101 105 PHE HA H 4.33 0.02 1 774 101 105 PHE HB2 H 3.07 0.02 1 775 101 105 PHE HB3 H 3.07 0.02 1 776 101 105 PHE HD1 H 7.20 0.02 1 777 101 105 PHE HD2 H 7.20 0.02 1 778 101 105 PHE C C 176.22 0.05 1 779 101 105 PHE CA C 59.19 0.05 1 780 101 105 PHE CB C 39.21 0.05 1 781 101 105 PHE N N 122.11 0.05 1 782 102 106 ALA H H 8.10 0.02 1 783 102 106 ALA HA H 4.14 0.02 1 784 102 106 ALA HB H 1.33 0.02 1 785 102 106 ALA C C 178.10 0.05 1 786 102 106 ALA CA C 53.33 0.05 1 787 102 106 ALA CB C 18.71 0.05 1 788 102 106 ALA N N 123.06 0.05 1 789 103 107 ALA H H 7.82 0.02 1 790 103 107 ALA HA H 4.16 0.02 1 791 103 107 ALA HB H 1.31 0.02 1 792 103 107 ALA C C 178.11 0.05 1 793 103 107 ALA CA C 53.19 0.05 1 794 103 107 ALA CB C 18.91 0.05 1 795 103 107 ALA N N 121.34 0.05 1 796 104 108 ASN H H 8.02 0.02 1 797 104 108 ASN HA H 4.60 0.02 1 798 104 108 ASN HB2 H 2.84 0.02 2 799 104 108 ASN HB3 H 2.71 0.02 2 800 104 108 ASN C C 175.46 0.05 1 801 104 108 ASN CA C 53.79 0.05 1 802 104 108 ASN CB C 38.98 0.05 1 803 104 108 ASN N N 116.36 0.05 1 804 105 109 LEU H H 7.91 0.02 1 805 105 109 LEU HA H 4.21 0.02 1 806 105 109 LEU HB2 H 1.55 0.02 1 807 105 109 LEU HB3 H 1.55 0.02 1 808 105 109 LEU HG H 1.59 0.02 1 809 105 109 LEU HD1 H 0.79 0.02 2 810 105 109 LEU HD2 H 0.86 0.02 2 811 105 109 LEU C C 177.69 0.05 1 812 105 109 LEU CA C 55.97 0.05 1 813 105 109 LEU CB C 42.09 0.05 1 814 105 109 LEU CG C 27.03 0.05 1 815 105 109 LEU CD1 C 23.52 0.05 2 816 105 109 LEU CD2 C 25.14 0.05 2 817 105 109 LEU N N 121.37 0.05 1 818 106 110 GLU H H 8.15 0.02 1 819 106 110 GLU HA H 4.17 0.02 1 820 106 110 GLU HB2 H 1.98 0.02 2 821 106 110 GLU HB3 H 1.89 0.02 2 822 106 110 GLU HG3 H 2.2 0.02 2 823 106 110 GLU C C 176.61 0.05 1 824 106 110 GLU CA C 57.19 0.05 1 825 106 110 GLU CB C 29.81 0.05 1 826 106 110 GLU CG C 36.28 0.05 1 827 106 110 GLU N N 119.94 0.05 1 828 107 111 LYS H H 7.91 0.02 1 829 107 111 LYS HA H 4.16 0.02 1 830 107 111 LYS HB2 H 1.64 0.02 1 831 107 111 LYS HB3 H 1.64 0.02 1 832 107 111 LYS HG3 H 1.45 0.02 2 833 107 111 LYS HD3 H 1.65 0.02 2 834 107 111 LYS HE3 H 3.0 0.02 2 835 107 111 LYS C C 176.34 0.05 1 836 107 111 LYS CA C 56.58 0.05 1 837 107 111 LYS CB C 32.75 0.05 1 838 107 111 LYS CG C 24.75 0.05 1 839 107 111 LYS CD C 29.35 0.05 1 840 107 111 LYS CE C 42.07 0.05 1 841 107 111 LYS N N 120.08 0.05 1 842 108 112 PHE H H 7.98 0.02 1 843 108 112 PHE HA H 4.58 0.02 1 844 108 112 PHE HB2 H 3.14 0.02 1 845 108 112 PHE HB3 H 3.14 0.02 1 846 108 112 PHE HD1 H 7.19 0.02 1 847 108 112 PHE HD2 H 7.19 0.02 1 848 108 112 PHE C C 175.23 0.05 1 849 108 112 PHE CA C 57.80 0.05 1 850 108 112 PHE CB C 39.59 0.05 1 851 108 112 PHE N N 120.02 0.05 1 852 109 113 ASP H H 8.17 0.02 1 853 109 113 ASP C C 176.14 0.05 1 854 109 113 ASP CA C 54.17 0.05 1 855 109 113 ASP CB C 41.38 0.05 1 856 109 113 ASP N N 121.89 0.05 1 857 110 114 LYS H H 8.16 0.02 1 858 110 114 LYS HG3 H 1.4 0.02 2 859 110 114 LYS HD3 H 1.6 0.02 2 860 110 114 LYS HE3 H 3.0 0.02 2 861 110 114 LYS C C 176.65 0.05 1 862 110 114 LYS CA C 56.89 0.05 1 863 110 114 LYS CB C 32.59 0.05 1 864 110 114 LYS CG C 24.91 0.05 1 865 110 114 LYS CD C 29.30 0.05 1 866 110 114 LYS CE C 41.54 0.05 1 867 110 114 LYS N N 121.97 0.05 1 868 111 115 LYS H H 8.22 0.02 1 869 111 115 LYS HA H 4.23 0.02 1 870 111 115 LYS HB2 H 1.81 0.02 1 871 111 115 LYS HB3 H 1.81 0.02 1 872 111 115 LYS CA C 57.14 0.05 1 873 111 115 LYS CB C 32.39 0.05 1 874 111 115 LYS N N 120.82 0.05 1 875 112 116 GLN C C 175.78 0.05 1 876 112 116 GLN CA C 56.00 0.05 1 877 112 116 GLN CB C 29.22 0.05 1 878 112 116 GLN CG C 33.87 0.05 1 879 113 117 VAL H H 7.90 0.02 1 880 113 117 VAL HA H 3.98 0.02 1 881 113 117 VAL HB H 1.92 0.02 1 882 113 117 VAL HG1 H 0.80 0.02 2 883 113 117 VAL HG2 H 0.72 0.02 2 884 113 117 VAL C C 175.70 0.05 1 885 113 117 VAL CA C 62.62 0.05 1 886 113 117 VAL CB C 32.77 0.05 1 887 113 117 VAL CG1 C 20.69 0.05 2 888 113 117 VAL CG2 C 21.10 0.05 2 889 113 117 VAL N N 120.36 0.05 1 890 114 118 PHE H H 8.15 0.02 1 891 114 118 PHE HB2 H 3.05 0.02 1 892 114 118 PHE HB3 H 3.05 0.02 1 893 114 118 PHE HD1 H 7.18 0.02 1 894 114 118 PHE HD2 H 7.18 0.02 1 895 114 118 PHE C C 175.48 0.05 1 896 114 118 PHE CA C 57.39 0.05 1 897 114 118 PHE CB C 39.45 0.05 1 898 114 118 PHE N N 122.35 0.05 1 899 115 119 ALA H H 8.10 0.02 1 900 115 119 ALA HA H 4.21 0.02 1 901 115 119 ALA HB H 1.31 0.02 1 902 115 119 ALA C C 177.37 0.05 1 903 115 119 ALA CA C 52.84 0.05 1 904 115 119 ALA CB C 19.28 0.05 1 905 115 119 ALA N N 125.10 0.05 1 906 116 120 GLU H H 8.24 0.02 1 907 116 120 GLU HA H 4.16 0.02 1 908 116 120 GLU HB2 H 1.85 0.02 1 909 116 120 GLU HB3 H 1.85 0.02 1 910 116 120 GLU HG3 H 2.2 0.02 2 911 116 120 GLU C C 176.05 0.05 1 912 116 120 GLU CA C 56.86 0.05 1 913 116 120 GLU CB C 30.11 0.05 1 914 116 120 GLU CG C 36.37 0.05 1 915 116 120 GLU N N 119.09 0.05 1 916 117 121 PHE H H 8.10 0.02 1 917 117 121 PHE HB2 H 3.06 0.02 1 918 117 121 PHE HB3 H 3.06 0.02 1 919 117 121 PHE HD1 H 7.20 0.02 1 920 117 121 PHE HD2 H 7.20 0.02 1 921 117 121 PHE C C 175.25 0.05 1 922 117 121 PHE CA C 57.43 0.05 1 923 117 121 PHE CB C 39.31 0.05 1 924 117 121 PHE N N 120.55 0.05 1 925 118 122 ARG H H 7.95 0.02 1 926 118 122 ARG HA H 4.28 0.02 1 927 118 122 ARG HB2 H 1.73 0.02 1 928 118 122 ARG HB3 H 1.73 0.02 1 929 118 122 ARG HG2 H 1.56 0.02 1 930 118 122 ARG HG3 H 1.56 0.02 1 931 118 122 ARG HD2 H 3.17 0.02 1 932 118 122 ARG HD3 H 3.17 0.02 1 933 118 122 ARG C C 175.60 0.05 1 934 118 122 ARG CA C 55.66 0.05 1 935 118 122 ARG CB C 31.31 0.05 1 936 118 122 ARG CG C 27.02 0.05 1 937 118 122 ARG CD C 43.36 0.05 1 938 118 122 ARG N N 122.86 0.05 1 939 119 123 GLU H H 8.38 0.02 1 940 119 123 GLU HA H 4.19 0.02 1 941 119 123 GLU HB2 H 2.02 0.02 1 942 119 123 GLU HB3 H 2.02 0.02 1 943 119 123 GLU HG3 H 2.2 0.02 2 944 119 123 GLU C C 176.13 0.05 1 945 119 123 GLU CA C 56.80 0.05 1 946 119 123 GLU CB C 30.13 0.05 1 947 119 123 GLU CG C 36.37 0.05 1 948 119 123 GLU N N 122.37 0.05 1 949 120 124 LYS H H 8.22 0.02 1 950 120 124 LYS HA H 4.31 0.02 1 951 120 124 LYS HB2 H 1.81 0.02 1 952 120 124 LYS HB3 H 1.81 0.02 1 953 120 124 LYS HG3 H 1.4 0.02 2 954 120 124 LYS HD3 H 1.6 0.02 2 955 120 124 LYS HE3 H 3.0 0.02 2 956 120 124 LYS C C 175.16 0.05 1 957 120 124 LYS CA C 56.17 0.05 1 958 120 124 LYS CB C 33.23 0.05 1 959 120 124 LYS CG C 24.42 0.05 1 960 120 124 LYS CD C 29.08 0.05 1 961 120 124 LYS CE C 42.17 0.05 1 962 120 124 LYS N N 121.77 0.05 1 963 121 125 ASP H H 7.93 0.02 1 964 121 125 ASP HA H 4.33 0.02 1 965 121 125 ASP HB2 H 2.59 0.02 2 966 121 125 ASP HB3 H 2.52 0.02 2 967 121 125 ASP CA C 56.02 0.05 1 968 121 125 ASP CB C 42.18 0.05 1 969 121 125 ASP N N 127.13 0.05 1 stop_ save_