data_27692 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift Assignments for Ca+-Bound Calmodulin Mutant (D21A/D23A/D25A/E32A D57A/D59A/N61A/E68A) Bound to CaV1.2 IQ Motif ; _BMRB_accession_number 27692 _BMRB_flat_file_name bmr27692.str _Entry_type original _Submission_date 2018-11-16 _Accession_date 2018-11-16 _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 Ames James . . 2 Salveson Ian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 414 "13C chemical shifts" 442 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-04 update BMRB 'update entry citation' 2019-03-28 original author 'original release' stop_ _Original_release_date 2018-11-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments of a calmodulin intermediate with two Ca2+ bound in complex with the IQ-motif of voltage-gated Ca2+ channels (CaV1.2) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30788773 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salveson Ian . . 2 Anderson David E. . 3 Hell Johannes W. . 4 Ames James B. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 13 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 233 _Page_last 237 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Calmodulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Calmodulin $Calmodulin 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_Calmodulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; MADQLTEEQIAEFKEAFSLF AKAGAGTITTKALGTVMRSL GQNPTEAELQDMINEVAAAG AGTIDFPAFLTMMARKMKDT DSEEEIREAFRVFDKDGNGY ISAAELRHVMTNLGEKLTDE EVDEMIREADIDGDGQVNYE EFVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 GLN 5 LEU 6 THR 7 GLU 8 GLU 9 GLN 10 ILE 11 ALA 12 GLU 13 PHE 14 LYS 15 GLU 16 ALA 17 PHE 18 SER 19 LEU 20 PHE 21 ALA 22 LYS 23 ALA 24 GLY 25 ALA 26 GLY 27 THR 28 ILE 29 THR 30 THR 31 LYS 32 ALA 33 LEU 34 GLY 35 THR 36 VAL 37 MET 38 ARG 39 SER 40 LEU 41 GLY 42 GLN 43 ASN 44 PRO 45 THR 46 GLU 47 ALA 48 GLU 49 LEU 50 GLN 51 ASP 52 MET 53 ILE 54 ASN 55 GLU 56 VAL 57 ALA 58 ALA 59 ALA 60 GLY 61 ALA 62 GLY 63 THR 64 ILE 65 ASP 66 PHE 67 PRO 68 ALA 69 PHE 70 LEU 71 THR 72 MET 73 MET 74 ALA 75 ARG 76 LYS 77 MET 78 LYS 79 ASP 80 THR 81 ASP 82 SER 83 GLU 84 GLU 85 GLU 86 ILE 87 ARG 88 GLU 89 ALA 90 PHE 91 ARG 92 VAL 93 PHE 94 ASP 95 LYS 96 ASP 97 GLY 98 ASN 99 GLY 100 TYR 101 ILE 102 SER 103 ALA 104 ALA 105 GLU 106 LEU 107 ARG 108 HIS 109 VAL 110 MET 111 THR 112 ASN 113 LEU 114 GLY 115 GLU 116 LYS 117 LEU 118 THR 119 ASP 120 GLU 121 GLU 122 VAL 123 ASP 124 GLU 125 MET 126 ILE 127 ARG 128 GLU 129 ALA 130 ASP 131 ILE 132 ASP 133 GLY 134 ASP 135 GLY 136 GLN 137 VAL 138 ASN 139 TYR 140 GLU 141 GLU 142 PHE 143 VAL 144 GLN 145 MET 146 MET 147 THR 148 ALA 149 LYS 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 $Calmodulin 'E. coli' 562 Bacteria . Escherichia coli 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 $Calmodulin 'recombinant technology' . Escherichia coli . 'pET 11' 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 $Calmodulin 0.75 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'CaV1.2 IQ motif' 1 mM 'natural abundance' CaCl2 2mM mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Calmodulin 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'CaV1.2 IQ motif' 0.75 mM 'natural abundance' CaCl2 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _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_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 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' 0.2338 . M pH 7.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15992 . M 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Calmodulin _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 1 MET HA H 4.544 0 1 2 1 1 MET HB3 H 2.03 0 2 3 1 1 MET C C 176.059 0 1 4 1 1 MET CA C 54.211 0 1 5 1 1 MET CB C 33.379 0 1 6 2 2 ALA H H 8.539 0 1 7 2 2 ALA HA H 4.172 0 1 8 2 2 ALA HB H 1.346 0 1 9 2 2 ALA C C 177.505 0 1 10 2 2 ALA CA C 53.34 0.05 1 11 2 2 ALA CB C 18.951 0.05 1 12 2 2 ALA N N 124.591 0.03 1 13 3 3 ASP H H 8.164 0 1 14 3 3 ASP HA H 4.618 0 1 15 3 3 ASP HB2 H 2.647 0 2 16 3 3 ASP C C 175.582 0 1 17 3 3 ASP CA C 54.853 0.08 1 18 3 3 ASP CB C 41.156 0.26 1 19 3 3 ASP N N 117.214 0.02 1 20 4 4 GLN H H 8.207 0.01 1 21 4 4 GLN HA H 4.406 0 1 22 4 4 GLN HB2 H 2.083 0 2 23 4 4 GLN C C 175.634 0 1 24 4 4 GLN CA C 55.391 0.04 1 25 4 4 GLN CB C 30.206 0.01 1 26 4 4 GLN N N 118.655 0.03 1 27 5 5 LEU H H 8.257 0 1 28 5 5 LEU HA H 4.607 0 1 29 5 5 LEU HB2 H 1.721 0 2 30 5 5 LEU HB3 H 1.426 0 2 31 5 5 LEU HG H 1.68 0.02 1 32 5 5 LEU HD1 H 0.877 0.01 2 33 5 5 LEU C C 177.453 0 1 34 5 5 LEU CA C 54.485 0.05 1 35 5 5 LEU CB C 43.377 0.03 1 36 5 5 LEU CG C 26.961 0.09 1 37 5 5 LEU CD1 C 23.51 0.12 1 38 5 5 LEU N N 122.105 0.02 1 39 6 6 THR H H 8.659 0 1 40 6 6 THR HA H 4.434 0.01 1 41 6 6 THR HB H 4.726 0 1 42 6 6 THR HG2 H 1.36 0 1 43 6 6 THR C C 175.138 0 1 44 6 6 THR CA C 60.598 0.07 1 45 6 6 THR CB C 71.223 0.07 1 46 6 6 THR CG2 C 21.946 0 1 47 6 6 THR N N 113.03 0.04 1 48 7 7 GLU H H 8.847 0.04 1 49 7 7 GLU HA H 3.676 0 1 50 7 7 GLU HB2 H 2.034 0 2 51 7 7 GLU C C 180.7 0 1 52 7 7 GLU CA C 60.32 0 1 53 7 7 GLU CB C 29.011 0 1 54 7 7 GLU N N 120.659 0.07 1 55 8 8 GLU H H 8.787 0.01 1 56 8 8 GLU HA H 4.022 0 1 57 8 8 GLU HB2 H 2.101 0 2 58 8 8 GLU C C 177.298 0 1 59 8 8 GLU CA C 58.605 0 1 60 8 8 GLU CB C 29.758 0 1 61 8 8 GLU N N 119.873 0.01 1 62 9 9 GLN H H 7.347 0.01 1 63 9 9 GLN CA C 52.163 0 1 64 9 9 GLN CB C 29.859 0 1 65 9 9 GLN N N 118.874 0.02 1 66 10 10 ILE HA H 3.482 0 1 67 10 10 ILE HB H 1.861 0.01 1 68 10 10 ILE HG2 H 1.109 0 1 69 10 10 ILE HD1 H 0.801 0 1 70 10 10 ILE C C 177.674 0 1 71 10 10 ILE CA C 66.7 0.05 1 72 10 10 ILE CB C 37.94 0.03 1 73 10 10 ILE CG1 C 30.138 0 1 74 10 10 ILE CG2 C 17.286 0.05 1 75 10 10 ILE CD1 C 13.263 0.03 1 76 11 11 ALA H H 7.96 0 1 77 11 11 ALA HA H 4.164 0 1 78 11 11 ALA HB H 1.502 0 1 79 11 11 ALA C C 180.736 0 1 80 11 11 ALA CA C 55.414 0.01 1 81 11 11 ALA CB C 17.949 0.05 1 82 11 11 ALA N N 120.836 0.02 1 83 12 12 GLU H H 7.785 0 1 84 12 12 GLU HA H 4.004 0 1 85 12 12 GLU HB2 H 2.569 0 2 86 12 12 GLU HB3 H 1.849 0 2 87 12 12 GLU C C 178.368 0 1 88 12 12 GLU CA C 59.179 0.13 1 89 12 12 GLU CB C 29.124 0.17 1 90 12 12 GLU N N 120.105 0.03 1 91 13 13 PHE H H 8.575 0 1 92 13 13 PHE CA C 61.465 0 1 93 13 13 PHE CB C 39.651 0 1 94 13 13 PHE N N 122.655 0.01 1 95 15 15 GLU HA H 4.043 0 1 96 15 15 GLU HB2 H 2.171 0 2 97 15 15 GLU C C 178.863 0 1 98 15 15 GLU CA C 59.771 0 1 99 15 15 GLU CB C 29.151 0 1 100 16 16 ALA H H 7.73 0.01 1 101 16 16 ALA HA H 4.3 0 1 102 16 16 ALA HB H 1.696 0 1 103 16 16 ALA C C 179.141 0 1 104 16 16 ALA CA C 55.072 0.02 1 105 16 16 ALA CB C 19.101 0.04 1 106 16 16 ALA N N 121.174 0.06 1 107 17 17 PHE H H 8.67 0 1 108 17 17 PHE HA H 3.735 0 1 109 17 17 PHE C C 177.829 0 1 110 17 17 PHE CA C 62.253 0.06 1 111 17 17 PHE CB C 40.678 0.06 1 112 17 17 PHE N N 117.56 0.01 1 113 18 18 SER H H 8.374 0 1 114 18 18 SER HA H 4.081 0 1 115 18 18 SER C C 175.236 0 1 116 18 18 SER CA C 61.849 0.03 1 117 18 18 SER CB C 63.328 0.04 1 118 18 18 SER N N 112.125 0.05 1 119 19 19 LEU H H 7.401 0.01 1 120 19 19 LEU HA H 3.971 0 1 121 19 19 LEU HB2 H 1.674 0.01 2 122 19 19 LEU HG H 1.067 0.03 1 123 19 19 LEU HD1 H 0.724 0.01 2 124 19 19 LEU HD2 H 0.821 0.02 2 125 19 19 LEU C C 178.014 0 1 126 19 19 LEU CA C 57.199 0.08 1 127 19 19 LEU CB C 41.756 0.05 1 128 19 19 LEU CG C 26.425 0.11 1 129 19 19 LEU CD1 C 23.21 0.08 1 130 19 19 LEU CD2 C 24.22 0.17 1 131 19 19 LEU N N 121.151 0.02 1 132 20 20 PHE H H 7.16 0.01 1 133 20 20 PHE HA H 4.358 0 1 134 20 20 PHE HB2 H 2.957 0 2 135 20 20 PHE C C 175.449 0 1 136 20 20 PHE CA C 58.686 0.06 1 137 20 20 PHE CB C 41.169 0.06 1 138 20 20 PHE N N 114.734 0.02 1 139 21 21 ALA H H 7.554 0.01 1 140 21 21 ALA HA H 4.323 0 1 141 21 21 ALA HB H 1.405 0 1 142 21 21 ALA C C 176.668 0 1 143 21 21 ALA CA C 52.901 0 1 144 21 21 ALA CB C 19.117 0.06 1 145 21 21 ALA N N 122.375 0.02 1 146 22 22 LYS H H 7.719 0 1 147 22 22 LYS HA H 4.884 0 1 148 22 22 LYS HB2 H 1.723 0 2 149 22 22 LYS N N 125.54 0.04 1 150 23 23 ALA H H 9.148 0 1 151 23 23 ALA HA H 4.3 0 1 152 23 23 ALA HB H 1.446 0.01 1 153 23 23 ALA C C 178.853 0 1 154 23 23 ALA CA C 53.213 0.07 1 155 23 23 ALA CB C 18.579 0.02 1 156 23 23 ALA N N 125.526 0.02 1 157 24 24 GLY H H 8.232 0.01 1 158 24 24 GLY HA2 H 4.069 0 1 159 24 24 GLY HA3 H 4.069 0 1 160 24 24 GLY C C 174.417 0 1 161 24 24 GLY CA C 45.835 0.04 1 162 24 24 GLY N N 107.599 0.01 1 163 25 25 ALA H H 8.026 0 1 164 25 25 ALA HA H 4.463 0 1 165 25 25 ALA HB H 1.451 0 1 166 25 25 ALA C C 178.503 0 1 167 25 25 ALA CA C 52.831 0.02 1 168 25 25 ALA CB C 19.831 0.26 1 169 25 25 ALA N N 123.146 0.01 1 170 26 26 GLY H H 8.508 0 1 171 26 26 GLY C C 173.717 0 1 172 26 26 GLY CA C 46.221 0.01 1 173 26 26 GLY N N 104.769 0.03 1 174 27 27 THR H H 7.169 0.01 1 175 27 27 THR CA C 59.205 0 1 176 27 27 THR CB C 72.547 0 1 177 27 27 THR N N 106.135 0.07 1 178 28 28 ILE HA H 4.836 0 1 179 28 28 ILE HB H 1.522 0 1 180 28 28 ILE HD1 H 0.063 0 1 181 28 28 ILE C C 178.028 0 1 182 28 28 ILE CA C 54.312 0 1 183 28 28 ILE CB C 44.302 0 1 184 28 28 ILE CD1 C 16.236 0 1 185 29 29 THR H H 9.262 0.04 1 186 29 29 THR HA H 4.752 0.01 1 187 29 29 THR HG2 H 1.269 0 1 188 29 29 THR C C 177.185 0 1 189 29 29 THR CA C 60.444 0.26 1 190 29 29 THR CB C 71.291 0.09 1 191 29 29 THR CG2 C 21.94 0.01 1 192 29 29 THR N N 114.535 0.09 1 193 30 30 THR H H 8.218 0.01 1 194 30 30 THR CA C 65.526 0 1 195 30 30 THR CB C 67.627 0 1 196 30 30 THR N N 110.944 0.04 1 197 33 33 LEU HA H 3.808 0.01 1 198 33 33 LEU HB2 H 1.926 0 2 199 33 33 LEU HB3 H 1.369 0 2 200 33 33 LEU HD1 H 0.959 0.01 2 201 33 33 LEU HD2 H 1.087 0 2 202 33 33 LEU C C 177.941 0 1 203 33 33 LEU CA C 58.806 0.1 1 204 33 33 LEU CB C 41.899 0.06 1 205 33 33 LEU CD1 C 26.644 0.01 1 206 34 34 GLY H H 8.743 0 1 207 34 34 GLY HA2 H 3.913 0 2 208 34 34 GLY HA3 H 3.527 0 2 209 34 34 GLY C C 175.033 0 1 210 34 34 GLY CA C 48.105 0.07 1 211 34 34 GLY N N 105.681 0.05 1 212 35 35 THR H H 7.537 0.01 1 213 35 35 THR HA H 3.974 0 1 214 35 35 THR HB H 3.798 0 1 215 35 35 THR HG2 H 1.085 0 1 216 35 35 THR C C 176.87 0 1 217 35 35 THR CA C 66.395 0.01 1 218 35 35 THR CB C 68.544 0.11 1 219 35 35 THR CG2 C 22.498 0.05 1 220 35 35 THR N N 118.345 0.03 1 221 36 36 VAL H H 7.846 0 1 222 36 36 VAL HA H 3.277 0 1 223 36 36 VAL HB H 1.928 0.02 1 224 36 36 VAL HG1 H 0.544 0 1 225 36 36 VAL HG2 H 0.709 0 2 226 36 36 VAL C C 179.026 0 1 227 36 36 VAL CA C 66.36 0.07 1 228 36 36 VAL CB C 31.206 0.07 1 229 36 36 VAL CG1 C 22.185 0.12 2 230 36 36 VAL CG2 C 22.185 0.12 2 231 36 36 VAL N N 122.33 0.01 1 232 37 37 MET H H 8.383 0 1 233 37 37 MET HA H 4.033 0 1 234 37 37 MET HB2 H 2.085 0 2 235 37 37 MET C C 178.895 0 1 236 37 37 MET CA C 60.231 0.06 1 237 37 37 MET CB C 31.784 0.11 1 238 37 37 MET N N 118.19 0.02 1 239 38 38 ARG H H 8.477 0 1 240 38 38 ARG HA H 4.706 0 1 241 38 38 ARG HB2 H 1.93 0 2 242 38 38 ARG C C 181.285 0 1 243 38 38 ARG CA C 59.3 0.04 1 244 38 38 ARG CB C 30.014 0.04 1 245 38 38 ARG N N 119.705 0.02 1 246 39 39 SER H H 8.038 0.01 1 247 39 39 SER HA H 4.436 0 1 248 39 39 SER HB2 H 4.207 0 2 249 39 39 SER C C 174.992 0 1 250 39 39 SER CA C 61.872 0.03 1 251 39 39 SER CB C 62.996 0.03 1 252 39 39 SER N N 119.013 0.01 1 253 40 40 LEU H H 7.336 0.01 1 254 40 40 LEU HA H 4.602 0 1 255 40 40 LEU HB2 H 1.92 0.01 2 256 40 40 LEU HD2 H 1.066 0.01 2 257 40 40 LEU C C 177.196 0 1 258 40 40 LEU CA C 54.639 0.02 1 259 40 40 LEU CB C 42.799 0.02 1 260 40 40 LEU CG C 26.41 0 1 261 40 40 LEU CD2 C 23.38 0.12 1 262 40 40 LEU N N 120.945 0.02 1 263 41 41 GLY H H 7.937 0.01 1 264 41 41 GLY HA2 H 4.265 0 2 265 41 41 GLY HA3 H 3.834 0 2 266 41 41 GLY C C 174.343 0 1 267 41 41 GLY CA C 45.707 0 1 268 41 41 GLY N N 107.299 0.01 1 269 42 42 GLN H H 7.759 0.01 1 270 42 42 GLN N N 117.935 0.02 1 271 44 44 PRO HA H 4.741 0 1 272 44 44 PRO HB2 H 1.993 0 2 273 44 44 PRO C C 177.519 0 1 274 44 44 PRO CA C 62.373 0.06 1 275 44 44 PRO CB C 31.932 0.03 1 276 45 45 THR H H 8.751 0 1 277 45 45 THR HA H 4.77 0 1 278 45 45 THR HB H 4.464 0 1 279 45 45 THR HG2 H 1.321 0 1 280 45 45 THR C C 175.423 0 1 281 45 45 THR CA C 60.431 0.15 1 282 45 45 THR CB C 71.21 0.05 1 283 45 45 THR CG2 C 21.856 0.01 1 284 45 45 THR N N 113.081 0.02 1 285 46 46 GLU H H 9.005 0 1 286 46 46 GLU HB2 H 2.049 0 2 287 46 46 GLU C C 179.147 0 1 288 46 46 GLU CA C 60.143 0.12 1 289 46 46 GLU CB C 29.109 0.09 1 290 46 46 GLU N N 120.455 0.01 1 291 47 47 ALA H H 8.288 0.02 1 292 47 47 ALA HA H 4.102 0 1 293 47 47 ALA HB H 1.398 0.01 1 294 47 47 ALA C C 180.136 0 1 295 47 47 ALA CA C 54.988 0.02 1 296 47 47 ALA CB C 18.295 0.06 1 297 47 47 ALA N N 121.131 0.15 1 298 48 48 GLU H H 7.727 0 1 299 48 48 GLU HA H 4.04 0 1 300 48 48 GLU HB2 H 2.288 0 2 301 48 48 GLU HB3 H 1.903 0 2 302 48 48 GLU C C 179.85 0 1 303 48 48 GLU CA C 58.927 0.02 1 304 48 48 GLU CB C 29.939 0.04 1 305 48 48 GLU N N 119.066 0.01 1 306 49 49 LEU H H 8.242 0 1 307 49 49 LEU HA H 4.035 0.01 1 308 49 49 LEU HB2 H 1.914 0.01 2 309 49 49 LEU HB3 H 1.46 0.01 2 310 49 49 LEU HG H 1.679 0 1 311 49 49 LEU HD2 H 0.807 0.01 2 312 49 49 LEU C C 178.463 0 1 313 49 49 LEU CA C 58.198 0.1 1 314 49 49 LEU CB C 41.856 0.04 1 315 49 49 LEU CG C 25.345 0 1 316 49 49 LEU CD1 C 23.773 0 1 317 49 49 LEU CD2 C 26.007 0.91 1 318 49 49 LEU N N 119.959 0.02 1 319 50 50 GLN H H 8.081 0 1 320 50 50 GLN HA H 3.891 0 1 321 50 50 GLN HB3 H 2.149 0 2 322 50 50 GLN C C 178.175 0 1 323 50 50 GLN CA C 58.618 0.02 1 324 50 50 GLN CB C 28.131 0.04 1 325 50 50 GLN N N 117.628 0.01 1 326 51 51 ASP H H 7.9 0 1 327 51 51 ASP HA H 4.457 0 1 328 51 51 ASP HB2 H 2.742 0 2 329 51 51 ASP C C 178.877 0 1 330 51 51 ASP CA C 57.709 0.09 1 331 51 51 ASP CB C 40.615 0.03 1 332 51 51 ASP N N 119.338 0.02 1 333 52 52 MET H H 7.948 0 1 334 52 52 MET HA H 4.049 0 1 335 52 52 MET HB2 H 2.088 0 2 336 52 52 MET C C 178.461 0 1 337 52 52 MET CA C 59.895 0.06 1 338 52 52 MET CB C 33.999 0.05 1 339 52 52 MET N N 119.031 0.01 1 340 53 53 ILE H H 8.219 0 1 341 53 53 ILE HA H 3.503 0 1 342 53 53 ILE HB H 1.884 0.01 1 343 53 53 ILE HG2 H 0.885 0.02 1 344 53 53 ILE HD1 H 0.806 0 1 345 53 53 ILE C C 177.976 0 1 346 53 53 ILE CA C 65.471 0.08 1 347 53 53 ILE CB C 38.108 0.1 1 348 53 53 ILE CG1 C 30.243 0 1 349 53 53 ILE CG2 C 17.497 0 1 350 53 53 ILE CD1 C 13.907 0 1 351 53 53 ILE N N 118.965 0.07 1 352 54 54 ASN H H 8.354 0 1 353 54 54 ASN HA H 4.478 0 1 354 54 54 ASN HB2 H 3.016 0 2 355 54 54 ASN HB3 H 2.866 0 2 356 54 54 ASN C C 177.64 0 1 357 54 54 ASN CA C 55.458 0.02 1 358 54 54 ASN CB C 37.981 0.04 1 359 54 54 ASN N N 118.095 0.03 1 360 55 55 GLU H H 7.821 0.01 1 361 55 55 GLU HA H 4.154 0 1 362 55 55 GLU HB2 H 2.139 0 2 363 55 55 GLU C C 178.133 0 1 364 55 55 GLU CA C 58.763 0.05 1 365 55 55 GLU CB C 30.025 0.03 1 366 55 55 GLU N N 118.831 0.02 1 367 56 56 VAL H H 7.56 0.01 1 368 56 56 VAL HA H 4.207 0 1 369 56 56 VAL HB H 2.239 0 1 370 56 56 VAL HG1 H 0.944 0 1 371 56 56 VAL HG2 H 0.936 0 2 372 56 56 VAL C C 176.342 0 1 373 56 56 VAL CA C 62.984 0.01 1 374 56 56 VAL CB C 32.585 0.06 1 375 56 56 VAL CG1 C 21.256 0.12 1 376 56 56 VAL CG2 C 21.686 0 1 377 56 56 VAL N N 114.49 0.03 1 378 57 57 ALA H H 8.265 0 1 379 57 57 ALA HA H 4.295 0 1 380 57 57 ALA HB H 1.431 0 1 381 57 57 ALA C C 178.307 0 1 382 57 57 ALA CA C 53.1 0.07 1 383 57 57 ALA CB C 18.849 0.01 1 384 57 57 ALA N N 124.105 0.01 1 385 58 58 ALA H H 8.074 0 1 386 58 58 ALA CA C 53.272 0 1 387 58 58 ALA CB C 18.819 0 1 388 58 58 ALA N N 121.374 0.04 1 389 62 62 GLY HA2 H 4.094 0 2 390 62 62 GLY C C 174.371 0 1 391 62 62 GLY CA C 45.524 0 1 392 63 63 THR H H 7.515 0.01 1 393 63 63 THR HA H 5.124 0 1 394 63 63 THR HB H 4.171 0 1 395 63 63 THR HG2 H 1.117 0 1 396 63 63 THR C C 172.884 0 1 397 63 63 THR CA C 59.758 0.04 1 398 63 63 THR CB C 72.591 0.07 1 399 63 63 THR CG2 C 21.816 0.01 1 400 63 63 THR N N 110.791 0.03 1 401 64 64 ILE H H 8.87 0 1 402 64 64 ILE HA H 4.608 0 1 403 64 64 ILE HB H 1.793 0 1 404 64 64 ILE HG12 H 1.331 0.12 2 405 64 64 ILE HG13 H 1.331 0.12 2 406 64 64 ILE HG2 H 1.127 0.01 1 407 64 64 ILE HD1 H 0.861 0 1 408 64 64 ILE C C 174.873 0 1 409 64 64 ILE CA C 60.292 0.06 1 410 64 64 ILE CB C 41.533 0.09 1 411 64 64 ILE CG1 C 27.417 0.11 1 412 64 64 ILE CG2 C 18.264 0 1 413 64 64 ILE CD1 C 12.9 0 1 414 64 64 ILE N N 119.599 0.04 1 415 65 65 ASP H H 8.527 0 1 416 65 65 ASP HA H 5.379 0 1 417 65 65 ASP C C 175.607 0 1 418 65 65 ASP CA C 51.911 0.06 1 419 65 65 ASP CB C 41.943 0.03 1 420 65 65 ASP N N 125.446 0.04 1 421 66 66 PHE H H 8.919 0 1 422 66 66 PHE CA C 62.9 0 1 423 66 66 PHE CB C 36.348 0 1 424 66 66 PHE N N 118.196 0.04 1 425 67 67 PRO HA H 4.292 0 1 426 67 67 PRO HB2 H 1.418 0 2 427 67 67 PRO HB3 H 1.418 0 2 428 67 67 PRO C C 178.197 0 1 429 67 67 PRO CA C 59.937 0 1 430 67 67 PRO CB C 31.866 0 1 431 69 69 PHE H H 8.072 0 1 432 69 69 PHE HA H 4.105 0 1 433 69 69 PHE HB2 H 3.079 0 2 434 69 69 PHE C C 176.927 0 1 435 69 69 PHE CA C 61.389 0 1 436 69 69 PHE CB C 39.531 0.01 1 437 69 69 PHE N N 121.825 0 1 438 70 70 LEU H H 8.527 0 1 439 70 70 LEU HA H 3.342 0 1 440 70 70 LEU HB2 H 1.379 0 2 441 70 70 LEU HB3 H 1.216 0.01 2 442 70 70 LEU HD1 H 0.95 0.01 2 443 70 70 LEU HD2 H 0.675 0.01 2 444 70 70 LEU C C 179.276 0 1 445 70 70 LEU CA C 57.859 0.01 1 446 70 70 LEU CB C 41.122 0.03 1 447 70 70 LEU CD1 C 23.934 0 1 448 70 70 LEU CD2 C 25.518 0.02 1 449 70 70 LEU N N 118.87 0.02 1 450 71 71 THR H H 7.716 0 1 451 71 71 THR HA H 4.293 0 1 452 71 71 THR HB H 3.788 0 1 453 71 71 THR HG2 H 1.185 0 1 454 71 71 THR C C 176.631 0 1 455 71 71 THR CA C 66.81 0.02 1 456 71 71 THR CB C 68.535 0.04 1 457 71 71 THR CG2 C 21.874 0.01 1 458 71 71 THR N N 115.725 0.02 1 459 72 72 MET H H 7.807 0.01 1 460 72 72 MET HA H 3.886 0 1 461 72 72 MET C C 178.473 0 1 462 72 72 MET CA C 59.474 0.04 1 463 72 72 MET CB C 32.474 0.04 1 464 72 72 MET N N 120.978 0.02 1 465 73 73 MET H H 8.008 0 1 466 73 73 MET HA H 4.048 0 1 467 73 73 MET C C 178.463 0 1 468 73 73 MET CA C 56.15 0.07 1 469 73 73 MET CB C 31.363 0.03 1 470 73 73 MET N N 117.532 0.05 1 471 74 74 ALA H H 8.31 0.01 1 472 74 74 ALA CA C 54.988 0 1 473 74 74 ALA CB C 17.859 0 1 474 74 74 ALA N N 121.512 0.13 1 475 76 76 LYS H H 7.696 0 1 476 76 76 LYS HB2 H 2.665 0 2 477 76 76 LYS C C 177.814 0 1 478 76 76 LYS CA C 56.585 0.04 1 479 76 76 LYS CB C 31.853 0 1 480 76 76 LYS N N 118.618 0 1 481 77 77 MET H H 7.987 0.02 1 482 77 77 MET CA C 56.615 0 1 483 77 77 MET CB C 32.876 0 1 484 77 77 MET N N 118.012 0.16 1 485 79 79 ASP HA H 4.713 0 1 486 79 79 ASP HB2 H 2.757 0 2 487 79 79 ASP C C 176.648 0 1 488 79 79 ASP CA C 54.708 0 1 489 79 79 ASP CB C 41.096 0 1 490 80 80 THR H H 8.063 0.01 1 491 80 80 THR HA H 4.3 0.01 1 492 80 80 THR HG2 H 1.219 0.01 1 493 80 80 THR C C 174.514 0 1 494 80 80 THR CA C 62.392 0.06 1 495 80 80 THR CB C 69.898 0.07 1 496 80 80 THR CG2 C 21.593 0.04 1 497 80 80 THR N N 114.675 0.02 1 498 81 81 ASP H H 8.448 0 1 499 81 81 ASP HA H 4.735 0 1 500 81 81 ASP HB2 H 2.759 0 2 501 81 81 ASP C C 176.786 0 1 502 81 81 ASP CA C 54.671 0.02 1 503 81 81 ASP CB C 41.306 0.04 1 504 81 81 ASP N N 123.273 0.02 1 505 82 82 SER H H 8.444 0 1 506 82 82 SER HA H 4.469 0 1 507 82 82 SER C C 175.527 0 1 508 82 82 SER CA C 59.686 0.11 1 509 82 82 SER CB C 63.768 0.07 1 510 82 82 SER N N 117.437 0.02 1 511 83 83 GLU H H 8.47 0.01 1 512 83 83 GLU HA H 4.214 0 1 513 83 83 GLU HB2 H 2.162 0 2 514 83 83 GLU C C 177.861 0 1 515 83 83 GLU CA C 58.73 0.14 1 516 83 83 GLU CB C 29.513 0.03 1 517 83 83 GLU N N 122.457 0.1 1 518 84 84 GLU H H 8.315 0.01 1 519 84 84 GLU CA C 59.372 0 1 520 84 84 GLU CB C 29.402 0 1 521 84 84 GLU N N 119.727 0.05 1 522 86 86 ILE HA H 3.863 0 1 523 86 86 ILE HB H 2.19 0 1 524 86 86 ILE HG2 H 1.12 0 1 525 86 86 ILE HD1 H 0.806 0 1 526 86 86 ILE C C 178.193 0 1 527 86 86 ILE CA C 65.162 0.06 1 528 86 86 ILE CB C 37.269 0.04 1 529 86 86 ILE CG1 C 29.421 0 1 530 86 86 ILE CG2 C 19.008 0.03 1 531 86 86 ILE CD1 C 13.193 0.06 1 532 87 87 ARG H H 8.399 0 1 533 87 87 ARG HA H 4.184 0 1 534 87 87 ARG HB2 H 2.086 0 2 535 87 87 ARG HB3 H 1.884 0 2 536 87 87 ARG C C 179.271 0 1 537 87 87 ARG CA C 60.219 0.08 1 538 87 87 ARG CB C 29.746 0.05 1 539 87 87 ARG N N 121.719 0.03 1 540 88 88 GLU H H 8.146 0 1 541 88 88 GLU HA H 4.167 0 1 542 88 88 GLU C C 178.664 0 1 543 88 88 GLU CA C 59.123 0.03 1 544 88 88 GLU CB C 29.188 0.03 1 545 88 88 GLU N N 118.904 0.03 1 546 89 89 ALA H H 7.938 0.01 1 547 89 89 ALA HA H 4.106 0 1 548 89 89 ALA HB H 1.789 0.01 1 549 89 89 ALA C C 178.519 0 1 550 89 89 ALA CA C 55.422 0.03 1 551 89 89 ALA CB C 17.736 0.11 1 552 89 89 ALA N N 122.145 0.04 1 553 90 90 PHE H H 8.615 0 1 554 90 90 PHE HB3 H 3.158 0 2 555 90 90 PHE C C 176.856 0 1 556 90 90 PHE CA C 62.233 0.03 1 557 90 90 PHE CB C 39.024 0.06 1 558 90 90 PHE N N 119.106 0.02 1 559 91 91 ARG H H 7.786 0.01 1 560 91 91 ARG HA H 3.855 0 1 561 91 91 ARG HB2 H 1.984 0 2 562 91 91 ARG C C 178.124 0 1 563 91 91 ARG CA C 58.916 0.03 1 564 91 91 ARG CB C 30.279 0.01 1 565 91 91 ARG N N 116.247 0.03 1 566 92 92 VAL H H 7.549 0.01 1 567 92 92 VAL HA H 3.473 0 1 568 92 92 VAL HG1 H 0.658 0 2 569 92 92 VAL HG2 H 0.658 0 2 570 92 92 VAL C C 177.34 0 1 571 92 92 VAL CA C 65.83 0 1 572 92 92 VAL CB C 31.199 0 1 573 92 92 VAL CG1 C 22.718 0 2 574 92 92 VAL CG2 C 22.718 0 2 575 92 92 VAL N N 118.581 0.04 1 576 93 93 PHE H H 7.124 0.01 1 577 93 93 PHE CA C 60.397 0 1 578 93 93 PHE CB C 41.432 0 1 579 93 93 PHE N N 114.786 0.06 1 580 95 95 LYS C C 178.195 0 1 581 95 95 LYS CA C 58.645 0 1 582 95 95 LYS CB C 32.69 0 1 583 96 96 ASP H H 8.101 0.01 1 584 96 96 ASP HA H 4.583 0 1 585 96 96 ASP HB2 H 3.099 0 2 586 96 96 ASP HB3 H 2.648 0 2 587 96 96 ASP C C 177.671 0 1 588 96 96 ASP CA C 52.976 0.02 1 589 96 96 ASP CB C 39.521 0.04 1 590 96 96 ASP N N 114.318 0.02 1 591 97 97 GLY H H 7.761 0.01 1 592 97 97 GLY HA2 H 3.849 0 2 593 97 97 GLY C C 175.092 0 1 594 97 97 GLY CA C 47.189 0.01 1 595 97 97 GLY N N 109.16 0.02 1 596 98 98 ASN H H 8.332 0.01 1 597 98 98 ASN HA H 4.666 0 1 598 98 98 ASN HB2 H 3.418 0 2 599 98 98 ASN HB3 H 2.667 0 2 600 98 98 ASN C C 176.106 0 1 601 98 98 ASN CA C 52.711 0.06 1 602 98 98 ASN CB C 38.185 0.01 1 603 98 98 ASN N N 119.491 0.01 1 604 99 99 GLY H H 10.592 0.01 1 605 99 99 GLY HA2 H 4.059 0 2 606 99 99 GLY HA3 H 3.456 0 2 607 99 99 GLY C C 172.416 0 1 608 99 99 GLY CA C 45.152 0.02 1 609 99 99 GLY N N 112.816 0.03 1 610 100 100 TYR H H 7.621 0.01 1 611 100 100 TYR HA H 5.059 0 1 612 100 100 TYR HB2 H 2.523 0 2 613 100 100 TYR C C 174.58 0 1 614 100 100 TYR CA C 56.234 0.03 1 615 100 100 TYR CB C 43.181 0.04 1 616 100 100 TYR N N 115.835 0.02 1 617 101 101 ILE H H 10.138 0.01 1 618 101 101 ILE HA H 4.779 0 1 619 101 101 ILE HB H 1.776 0 1 620 101 101 ILE HG2 H 0.831 0.01 1 621 101 101 ILE HD1 H 0.164 0.01 1 622 101 101 ILE C C 175.442 0 1 623 101 101 ILE CA C 60.726 0.05 1 624 101 101 ILE CB C 38.868 0.08 1 625 101 101 ILE CG1 C 27.058 0 1 626 101 101 ILE CG2 C 17.422 0.11 1 627 101 101 ILE CD1 C 15.843 0 1 628 101 101 ILE N N 127.209 0.07 1 629 102 102 SER H H 8.899 0.01 1 630 102 102 SER HA H 4.874 0 1 631 102 102 SER HB2 H 4.448 0 2 632 102 102 SER HB3 H 3.989 0 2 633 102 102 SER C C 175.269 0 1 634 102 102 SER CA C 55.894 0.03 1 635 102 102 SER CB C 66.902 0.04 1 636 102 102 SER N N 123.6 0.03 1 637 103 103 ALA H H 9.212 0.01 1 638 103 103 ALA HA H 3.92 0 1 639 103 103 ALA HB H 1.477 0 1 640 103 103 ALA C C 179.376 0 1 641 103 103 ALA CA C 56.053 0.02 1 642 103 103 ALA CB C 17.936 0.02 1 643 103 103 ALA N N 123.093 0.02 1 644 104 104 ALA H H 8.248 0 1 645 104 104 ALA HA H 4.056 0 1 646 104 104 ALA HB H 1.429 0 1 647 104 104 ALA C C 181.422 0 1 648 104 104 ALA CA C 55.268 0.02 1 649 104 104 ALA CB C 18.297 0.05 1 650 104 104 ALA N N 118.46 0.02 1 651 105 105 GLU H H 7.882 0.01 1 652 105 105 GLU HA H 4.094 0 1 653 105 105 GLU C C 179.794 0 1 654 105 105 GLU CA C 59.362 0 1 655 105 105 GLU CB C 29.181 0 1 656 105 105 GLU N N 119.949 0.04 1 657 106 106 LEU H H 8.457 0 1 658 106 106 LEU HA H 4.29 0 1 659 106 106 LEU HB2 H 1.667 0 2 660 106 106 LEU HG H 1.861 0 1 661 106 106 LEU HD2 H 0.835 0.01 2 662 106 106 LEU C C 178.811 0 1 663 106 106 LEU CA C 59.052 0.18 1 664 106 106 LEU CB C 42.251 0.05 1 665 106 106 LEU CD2 C 25.527 0.03 1 666 106 106 LEU N N 122.039 0.06 1 667 107 107 ARG H H 8.669 0 1 668 107 107 ARG HA H 3.835 0 1 669 107 107 ARG HB2 H 1.982 0 2 670 107 107 ARG C C 178.576 0 1 671 107 107 ARG CA C 60.119 0.05 1 672 107 107 ARG CB C 30.354 0.08 1 673 107 107 ARG N N 118.055 0.05 1 674 108 108 HIS H H 8.177 0.01 1 675 108 108 HIS C C 177.85 0 1 676 108 108 HIS CA C 60.079 0.07 1 677 108 108 HIS CB C 30.389 0.05 1 678 108 108 HIS N N 119.95 0.03 1 679 109 109 VAL H H 7.698 0.01 1 680 109 109 VAL HA H 3.522 0 1 681 109 109 VAL HG1 H 0.476 0 1 682 109 109 VAL HG2 H 0.492 0 2 683 109 109 VAL C C 177.841 0 1 684 109 109 VAL CA C 66.382 0.06 1 685 109 109 VAL CB C 31.823 0 1 686 109 109 VAL CG2 C 21.131 0 1 687 109 109 VAL N N 118.685 0.04 1 688 110 110 MET H H 8.152 0.01 1 689 110 110 MET C C 178.354 0 1 690 110 110 MET CA C 58.586 0.04 1 691 110 110 MET CB C 31.349 0.08 1 692 110 110 MET N N 116.77 0.02 1 693 111 111 THR H H 8.326 0.01 1 694 111 111 THR C C 177.867 0 1 695 111 111 THR CA C 65.944 0.04 1 696 111 111 THR CB C 68.933 0.05 1 697 111 111 THR CG2 C 21.542 0 1 698 111 111 THR N N 114.489 0.04 1 699 112 112 ASN H H 7.786 0 1 700 112 112 ASN HA H 4.469 0 1 701 112 112 ASN HB2 H 2.671 0 2 702 112 112 ASN HB3 H 2.671 0 2 703 112 112 ASN C C 176.325 0 1 704 112 112 ASN CA C 55.892 0.06 1 705 112 112 ASN CB C 38.43 0.06 1 706 112 112 ASN N N 122.164 0.04 1 707 113 113 LEU H H 7.688 0 1 708 113 113 LEU HA H 4.317 0.01 1 709 113 113 LEU HB2 H 1.7 0.01 2 710 113 113 LEU HB3 H 1.7 0.01 2 711 113 113 LEU HD1 H 0.766 0.02 2 712 113 113 LEU C C 177.187 0 1 713 113 113 LEU CA C 55.317 0.06 1 714 113 113 LEU CB C 42.199 0.05 1 715 113 113 LEU CD1 C 25.914 0.04 1 716 113 113 LEU CD2 C 23.071 0 1 717 113 113 LEU N N 118.44 0.03 1 718 114 114 GLY H H 7.795 0.01 1 719 114 114 GLY HA2 H 4.175 0 2 720 114 114 GLY HA3 H 3.762 0 2 721 114 114 GLY C C 174.446 0 1 722 114 114 GLY CA C 45.531 0.01 1 723 114 114 GLY N N 106.876 0.04 1 724 115 115 GLU H H 7.623 0.01 1 725 115 115 GLU CA C 54.993 0 1 726 115 115 GLU CB C 30.486 0 1 727 115 115 GLU N N 119.314 0.03 1 728 116 116 LYS C C 175.608 0 1 729 116 116 LYS CA C 55.742 0 1 730 116 116 LYS CB C 32.097 0 1 731 117 117 LEU H H 8.048 0 1 732 117 117 LEU HA H 4.814 0.02 1 733 117 117 LEU HB2 H 1.518 0.02 2 734 117 117 LEU HD2 H 0.796 0 2 735 117 117 LEU C C 177.612 0 1 736 117 117 LEU CA C 54.326 0.04 1 737 117 117 LEU CB C 44.559 0.1 1 738 117 117 LEU CD2 C 26.673 0.17 1 739 117 117 LEU N N 124.525 0.04 1 740 118 118 THR H H 9.224 0.04 1 741 118 118 THR HA H 4.482 0 1 742 118 118 THR HB H 4.771 0 1 743 118 118 THR HG2 H 1.348 0 1 744 118 118 THR C C 175.531 0 1 745 118 118 THR CA C 60.721 0.03 1 746 118 118 THR CB C 71.3 0.07 1 747 118 118 THR CG2 C 21.852 0.02 1 748 118 118 THR N N 114.618 0.12 1 749 119 119 ASP H H 8.892 0 1 750 119 119 ASP HA H 3.947 0 1 751 119 119 ASP HB2 H 2.043 0 2 752 119 119 ASP HB3 H 2.043 0 2 753 119 119 ASP C C 179.386 0 1 754 119 119 ASP CA C 58.164 0.05 1 755 119 119 ASP CB C 39.7 0.04 1 756 119 119 ASP N N 121.016 0.02 1 757 120 120 GLU H H 8.708 0.01 1 758 120 120 GLU HA H 4.042 0 1 759 120 120 GLU HB3 H 1.975 0 2 760 120 120 GLU C C 179.199 0 1 761 120 120 GLU CA C 60.243 0.04 1 762 120 120 GLU CB C 29.038 0.03 1 763 120 120 GLU N N 119.28 0.16 1 764 121 121 GLU H H 7.709 0 1 765 121 121 GLU HA H 4.169 0 1 766 121 121 GLU C C 178.682 0 1 767 121 121 GLU CA C 59.237 0.4 1 768 121 121 GLU CB C 29.743 0.64 1 769 121 121 GLU N N 120.458 0.03 1 770 122 122 VAL H H 7.963 0.01 1 771 122 122 VAL HA H 3.615 0.01 1 772 122 122 VAL HB H 2.236 0 1 773 122 122 VAL HG1 H 0.974 0.01 2 774 122 122 VAL C C 177.307 0 1 775 122 122 VAL CA C 66.975 0.01 1 776 122 122 VAL CB C 31.174 0.12 1 777 122 122 VAL CG1 C 23.779 0.04 1 778 122 122 VAL N N 119.683 0.03 1 779 123 123 ASP H H 8.059 0 1 780 123 123 ASP HA H 4.36 0 1 781 123 123 ASP C C 179.25 0 1 782 123 123 ASP CA C 57.786 0.05 1 783 123 123 ASP CB C 40.529 0.01 1 784 123 123 ASP N N 119.831 0.04 1 785 124 124 GLU H H 7.992 0.01 1 786 124 124 GLU HA H 4.042 0 1 787 124 124 GLU HB3 H 2.114 0 2 788 124 124 GLU C C 178.016 0 1 789 124 124 GLU CA C 59.322 0.07 1 790 124 124 GLU CB C 29.541 0.05 1 791 124 124 GLU N N 119.586 0.05 1 792 125 125 MET H H 7.796 0.01 1 793 125 125 MET HA H 4.081 0 1 794 125 125 MET HB2 H 3.835 0 2 795 125 125 MET C C 179.267 0 1 796 125 125 MET CA C 59.676 0.19 1 797 125 125 MET CB C 33.2 0.05 1 798 125 125 MET N N 119.473 0.04 1 799 126 126 ILE H H 7.832 0.01 1 800 126 126 ILE HA H 3.514 0.01 1 801 126 126 ILE HB H 2.117 0 1 802 126 126 ILE HG12 H 1.351 0.01 2 803 126 126 ILE HG13 H 1.351 0.01 2 804 126 126 ILE HG2 H 0.737 0.01 1 805 126 126 ILE HD1 H 0.691 0 1 806 126 126 ILE C C 177.193 0 1 807 126 126 ILE CA C 63.745 0.07 1 808 126 126 ILE CB C 36.327 0.08 1 809 126 126 ILE CG1 C 28.073 0.08 1 810 126 126 ILE CG2 C 16.518 0.14 1 811 126 126 ILE CD1 C 10.709 0 1 812 126 126 ILE N N 117.942 0.04 1 813 127 127 ARG H H 8.344 0 1 814 127 127 ARG HA H 4.037 0 1 815 127 127 ARG HB2 H 1.933 0 2 816 127 127 ARG HB3 H 1.933 0 2 817 127 127 ARG C C 179.378 0 1 818 127 127 ARG CA C 59.9 0.06 1 819 127 127 ARG CB C 30.221 0.03 1 820 127 127 ARG N N 118.419 0.04 1 821 128 128 GLU H H 8.042 0 1 822 128 128 GLU HA H 4.029 0 1 823 128 128 GLU HB2 H 2.126 0 2 824 128 128 GLU C C 177.299 0 1 825 128 128 GLU CA C 58.725 0.09 1 826 128 128 GLU CB C 29.852 0.05 1 827 128 128 GLU N N 116.105 0.01 1 828 129 129 ALA H H 7.294 0.01 1 829 129 129 ALA HA H 4.459 0 1 830 129 129 ALA HB H 1.449 0.01 1 831 129 129 ALA C C 177.99 0 1 832 129 129 ALA CA C 52.176 0.01 1 833 129 129 ALA CB C 21.537 0.05 1 834 129 129 ALA N N 119.023 0.02 1 835 130 130 ASP H H 7.93 0.02 1 836 130 130 ASP HA H 4.521 0 1 837 130 130 ASP HB2 H 2.866 0 2 838 130 130 ASP HB3 H 2.489 0 2 839 130 130 ASP C C 176.001 0 1 840 130 130 ASP CA C 54.125 0.05 1 841 130 130 ASP CB C 40.376 0.02 1 842 130 130 ASP N N 117.634 0.01 1 843 131 131 ILE H H 8.281 0.01 1 844 131 131 ILE HA H 3.909 0 1 845 131 131 ILE HB H 2.014 0 1 846 131 131 ILE HG12 H 1.708 0 1 847 131 131 ILE HG13 H 1.346 0 1 848 131 131 ILE HG2 H 1.151 0.19 1 849 131 131 ILE HD1 H 0.906 0.01 1 850 131 131 ILE C C 177.976 0 1 851 131 131 ILE CA C 63.616 0.08 1 852 131 131 ILE CB C 38.498 0.07 1 853 131 131 ILE CG1 C 27.946 0.01 1 854 131 131 ILE CG2 C 17.358 0.03 1 855 131 131 ILE CD1 C 12.294 0 1 856 131 131 ILE N N 127.86 0.01 1 857 132 132 ASP H H 8.355 0 1 858 132 132 ASP HA H 4.55 0 1 859 132 132 ASP HB2 H 3.105 0 2 860 132 132 ASP HB3 H 2.662 0 2 861 132 132 ASP C C 178.317 0 1 862 132 132 ASP CA C 53.918 0.02 1 863 132 132 ASP CB C 39.936 0 1 864 132 132 ASP N N 116.628 0.03 1 865 133 133 GLY H H 7.606 0.01 1 866 133 133 GLY HA2 H 3.987 0 2 867 133 133 GLY HA3 H 3.842 0 2 868 133 133 GLY C C 175.306 0 1 869 133 133 GLY CA C 47.484 0.05 1 870 133 133 GLY N N 108.651 0.01 1 871 134 134 ASP H H 8.368 0.01 1 872 134 134 ASP HA H 4.485 0 1 873 134 134 ASP HB2 H 2.973 0 2 874 134 134 ASP HB3 H 2.522 0 2 875 134 134 ASP C C 177.625 0 1 876 134 134 ASP CA C 53.727 0.01 1 877 134 134 ASP CB C 40.202 0.04 1 878 134 134 ASP N N 120.924 0.01 1 879 135 135 GLY H H 10.407 0 1 880 135 135 GLY HA2 H 4.057 0 2 881 135 135 GLY HA3 H 3.441 0 2 882 135 135 GLY C C 172.826 0 1 883 135 135 GLY CA C 45.723 0.03 1 884 135 135 GLY N N 113.045 0.03 1 885 136 136 GLN H H 7.971 0.01 1 886 136 136 GLN HA H 4.856 0 1 887 136 136 GLN HB2 H 1.997 0 2 888 136 136 GLN HB3 H 1.729 0 2 889 136 136 GLN C C 174.7 0 1 890 136 136 GLN CA C 53.18 0.04 1 891 136 136 GLN CB C 32.366 0.03 1 892 136 136 GLN N N 115.34 0.01 1 893 137 137 VAL H H 9.128 0.01 1 894 137 137 VAL HA H 5.192 0 1 895 137 137 VAL HB H 2.266 0 1 896 137 137 VAL HG1 H 0.904 0 2 897 137 137 VAL HG2 H 1.28 0 2 898 137 137 VAL C C 175.927 0 1 899 137 137 VAL CA C 61.952 0.09 1 900 137 137 VAL CB C 33.724 0.09 1 901 137 137 VAL CG1 C 22.074 0 2 902 137 137 VAL CG2 C 22.074 0 2 903 137 137 VAL N N 125.588 0.03 1 904 138 138 ASN H H 9.554 0.01 1 905 138 138 ASN HA H 5.261 0 1 906 138 138 ASN HB2 H 3.272 0 2 907 138 138 ASN C C 174.964 0 1 908 138 138 ASN CA C 51.068 0.05 1 909 138 138 ASN CB C 38.306 0 1 910 138 138 ASN N N 129.164 0.03 1 911 139 139 TYR H H 8.509 0 1 912 139 139 TYR HA H 3.467 0 1 913 139 139 TYR HB2 H 2.416 0 2 914 139 139 TYR HB3 H 2.09 0 2 915 139 139 TYR C C 176.104 0 1 916 139 139 TYR CA C 62.911 0.02 1 917 139 139 TYR CB C 37.779 0.17 1 918 139 139 TYR N N 118.516 0.02 1 919 140 140 GLU H H 8.121 0 1 920 140 140 GLU C C 180.57 0 1 921 140 140 GLU CA C 60.44 0.05 1 922 140 140 GLU CB C 28.907 0.03 1 923 140 140 GLU N N 118.552 0.01 1 924 141 141 GLU H H 8.788 0.01 1 925 141 141 GLU HA H 4.025 0 1 926 141 141 GLU C C 179.467 0 1 927 141 141 GLU CA C 58.623 0.06 1 928 141 141 GLU CB C 29.72 0.07 1 929 141 141 GLU N N 119.891 0.02 1 930 142 142 PHE H H 8.916 0 1 931 142 142 PHE HA H 4.04 0 1 932 142 142 PHE C C 176.806 0 1 933 142 142 PHE CA C 61.552 0.06 1 934 142 142 PHE CB C 39.9 0.01 1 935 142 142 PHE N N 124.753 0.03 1 936 143 143 VAL H H 8.608 0.01 1 937 143 143 VAL HA H 3.115 0.01 1 938 143 143 VAL HB H 1.893 0 1 939 143 143 VAL HG1 H 0.526 0 2 940 143 143 VAL HG2 H 0.756 0 2 941 143 143 VAL C C 179.704 0 1 942 143 143 VAL CA C 67.356 0.09 1 943 143 143 VAL CB C 31.494 0.08 1 944 143 143 VAL CG1 C 23.024 0.02 1 945 143 143 VAL CG2 C 21.357 0 1 946 143 143 VAL N N 119.834 0.03 1 947 144 144 GLN H H 7.385 0.01 1 948 144 144 GLN CA C 58.872 0 1 949 144 144 GLN CB C 28.073 0 1 950 144 144 GLN N N 118.463 0.02 1 951 145 145 MET HA H 4.146 0 1 952 145 145 MET HB2 H 2.103 0 2 953 145 145 MET C C 177.852 0 1 954 145 145 MET CA C 58.423 0 1 955 145 145 MET CB C 33.061 0 1 956 146 146 MET H H 7.809 0.01 1 957 146 146 MET HA H 4.305 0 1 958 146 146 MET C C 177.637 0 1 959 146 146 MET CA C 55.501 0.05 1 960 146 146 MET CB C 33.146 0 1 961 146 146 MET N N 113.951 0.03 1 962 147 147 THR H H 7.573 0.01 1 963 147 147 THR HA H 4.431 0.02 1 964 147 147 THR HB H 4.297 0 1 965 147 147 THR HG2 H 1.168 0 1 966 147 147 THR C C 174.37 0 1 967 147 147 THR CA C 62.143 0.12 1 968 147 147 THR CB C 70.564 0.1 1 969 147 147 THR CG2 C 21.306 0.01 1 970 147 147 THR N N 108.813 0.02 1 971 148 148 ALA H H 7.567 0 1 972 148 148 ALA HA H 4.311 0 1 973 148 148 ALA HB H 1.444 0.02 1 974 148 148 ALA C C 176.97 0 1 975 148 148 ALA CA C 53.087 0.02 1 976 148 148 ALA CB C 19.068 0.03 1 977 148 148 ALA N N 126.61 0.02 1 978 149 149 LYS H H 8.014 0 1 979 149 149 LYS CA C 57.79 0 1 980 149 149 LYS N N 126.474 0.01 1 stop_ save_