data_26681 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of ApoCaM1234 (CaM D20A, D56A, D93A, D129A) ; _BMRB_accession_number 26681 _BMRB_flat_file_name bmr26681.str _Entry_type original _Submission_date 2015-10-07 _Accession_date 2015-10-07 _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 Piazza Michael . . 2 Dieckmann Thorsten . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 601 "13C chemical shifts" 266 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2016-02-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26682 'CaM12 (apo form)' 26683 'CaM34 (apo form)' 26685 'CaM12 (complex with Ca)' 26686 'CaM34 (complex with Ca)' 26687 'CaM34 (complex with iNOS' stop_ _Original_release_date 2016-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments of calmodulin constructs with EF hand mutations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26743203 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piazza Michael . . 2 Guillemette Guy . . 3 Dieckmann Thorsten . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 193 _Page_last 198 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM1234 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CaM1234 $CaM1234 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_CaM1234 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM1234 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFA KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVAADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFAKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREAAIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ALA 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ALA 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ALA 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 TYR 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ALA 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 GLN 144 MET 145 MET 146 THR 147 ALA 148 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 $CaM1234 Human 9606 Eukaryota Metazoa Homo sapiens 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 $CaM1234 'recombinant technology' . Escherichia coli . pET28a 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 $CaM1234 1 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium azide' 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 HNCA' '3D CBCA(CO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CaM1234 _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 3 3 GLN H H 8.115 0.020 1 2 3 3 GLN HA H 4.369 0.020 1 3 3 3 GLN HB2 H 1.894 0.020 1 4 3 3 GLN HB3 H 1.894 0.020 1 5 3 3 GLN CA C 52.566 0.3 1 6 3 3 GLN CB C 27.393 0.3 1 7 3 3 GLN N N 118.296 0.3 1 8 4 4 LEU H H 8.231 0.020 1 9 4 4 LEU HA H 4.492 0.020 1 10 4 4 LEU HB2 H 1.665 0.020 1 11 4 4 LEU HB3 H 1.665 0.020 1 12 4 4 LEU HG H 1.279 0.020 1 13 4 4 LEU HD1 H 0.805 0.020 1 14 4 4 LEU HD2 H 0.805 0.020 1 15 4 4 LEU CA C 51.624 0.3 1 16 4 4 LEU CB C 40.532 0.3 1 17 4 4 LEU N N 121.564 0.3 1 18 5 5 THR H H 8.672 0.020 1 19 5 5 THR HA H 4.439 0.020 1 20 5 5 THR HB H 4.580 0.020 1 21 5 5 THR HG2 H 1.139 0.020 1 22 5 5 THR CA C 57.548 0.3 1 23 5 5 THR CB C 68.371 0.3 1 24 5 5 THR N N 112.706 0.3 1 25 6 6 GLU H H 8.952 0.020 1 26 6 6 GLU HA H 3.913 0.020 1 27 6 6 GLU HB2 H 1.999 0.020 1 28 6 6 GLU HB3 H 1.999 0.020 1 29 6 6 GLU CA C 57.414 0.3 1 30 6 6 GLU CB C 26.291 0.3 1 31 6 6 GLU N N 120.025 0.3 1 32 7 7 GLU H H 8.652 0.020 1 33 7 7 GLU HA H 3.930 0.020 1 34 7 7 GLU HB2 H 1.964 0.020 1 35 7 7 GLU HB3 H 1.964 0.020 1 36 7 7 GLU CA C 57.380 0.3 1 37 7 7 GLU CB C 26.055 0.3 1 38 7 7 GLU N N 119.114 0.3 1 39 8 8 GLN H H 7.657 0.020 1 40 8 8 GLN HA H 3.860 0.020 1 41 8 8 GLN HB2 H 2.139 0.020 1 42 8 8 GLN HB3 H 2.139 0.020 1 43 8 8 GLN CA C 55.899 0.3 1 44 8 8 GLN CB C 26.213 0.3 1 45 8 8 GLN N N 120.294 0.3 1 46 9 9 ILE H H 8.180 0.020 1 47 9 9 ILE HA H 3.386 0.020 1 48 9 9 ILE HB H 1.736 0.020 1 49 9 9 ILE HG12 H 0.928 0.020 1 50 9 9 ILE HG13 H 0.928 0.020 1 51 9 9 ILE HG2 H 0.787 0.020 1 52 9 9 ILE HD1 H 0.682 0.020 1 53 9 9 ILE CA C 64.012 0.3 1 54 9 9 ILE CB C 35.181 0.3 1 55 9 9 ILE N N 118.311 0.3 1 56 10 10 ALA H H 7.850 0.020 1 57 10 10 ALA HA H 4.141 0.020 1 58 10 10 ALA HB H 1.455 0.020 1 59 10 10 ALA CA C 52.634 0.3 1 60 10 10 ALA CB C 15.041 0.3 1 61 10 10 ALA N N 120.211 0.3 1 62 11 11 GLU H H 7.714 0.020 1 63 11 11 GLU HA H 4.141 0.020 1 64 11 11 GLU HB2 H 2.016 0.020 1 65 11 11 GLU HB3 H 2.016 0.020 1 66 11 11 GLU CA C 56.640 0.3 1 67 11 11 GLU CB C 26.449 0.3 1 68 11 11 GLU N N 119.943 0.3 1 69 12 12 PHE H H 8.736 0.020 1 70 12 12 PHE HA H 4.738 0.020 1 71 12 12 PHE HB2 H 3.491 0.020 1 72 12 12 PHE HB3 H 3.491 0.020 1 73 12 12 PHE CA C 55.663 0.3 1 74 12 12 PHE CB C 34.080 0.3 1 75 12 12 PHE N N 119.942 0.3 1 76 13 13 LYS H H 9.187 0.020 1 77 13 13 LYS HA H 3.737 0.020 1 78 13 13 LYS HB2 H 1.964 0.020 1 79 13 13 LYS HB3 H 1.964 0.020 1 80 13 13 LYS HG2 H 1.718 0.020 1 81 13 13 LYS HG3 H 1.718 0.020 1 82 13 13 LYS CA C 57.144 0.3 1 83 13 13 LYS CB C 29.281 0.3 1 84 13 13 LYS N N 121.350 0.3 1 85 14 14 GLU H H 7.986 0.020 1 86 14 14 GLU HA H 4.018 0.020 1 87 14 14 GLU HB2 H 2.210 0.020 1 88 14 14 GLU HB3 H 2.210 0.020 1 89 14 14 GLU CA C 56.774 0.3 1 90 14 14 GLU CB C 26.370 0.3 1 91 14 14 GLU N N 120.528 0.3 1 92 15 15 ALA H H 7.582 0.020 1 93 15 15 ALA HA H 4.088 0.020 1 94 15 15 ALA HB H 1.613 0.020 1 95 15 15 ALA CA C 52.364 0.3 1 96 15 15 ALA CB C 16.379 0.3 1 97 15 15 ALA N N 120.583 0.3 1 98 16 16 PHE H H 8.581 0.020 1 99 16 16 PHE HA H 3.702 0.020 1 100 16 16 PHE HB2 H 2.982 0.020 1 101 16 16 PHE HB3 H 2.982 0.020 1 102 16 16 PHE CA C 59.400 0.3 1 103 16 16 PHE CB C 37.935 0.3 1 104 16 16 PHE N N 117.456 0.3 1 105 17 17 SER H H 8.345 0.020 1 106 17 17 SER HA H 4.018 0.020 1 107 17 17 SER CA C 58.895 0.3 1 108 17 17 SER CB C 60.309 0.3 1 109 17 17 SER N N 111.656 0.3 1 110 18 18 LEU H H 7.261 0.020 1 111 18 18 LEU HA H 3.913 0.020 1 112 18 18 LEU HB2 H 1.700 0.020 1 113 18 18 LEU HB3 H 1.700 0.020 1 114 18 18 LEU HG H 1.490 0.020 1 115 18 18 LEU HD1 H 0.752 0.020 1 116 18 18 LEU HD2 H 0.752 0.020 1 117 18 18 LEU CA C 54.418 0.3 1 118 18 18 LEU CB C 38.879 0.3 1 119 18 18 LEU N N 120.546 0.3 1 120 19 19 PHE H H 7.056 0.020 1 121 19 19 PHE HA H 4.123 0.020 1 122 19 19 PHE HB2 H 2.912 0.020 1 123 19 19 PHE HB3 H 2.912 0.020 1 124 19 19 PHE CA C 55.764 0.3 1 125 19 19 PHE CB C 38.171 0.3 1 126 19 19 PHE N N 113.968 0.3 1 127 20 20 ALA H H 7.453 0.020 1 128 20 20 ALA HA H 4.088 0.020 1 129 20 20 ALA CA C 49.368 0.3 1 130 20 20 ALA CB C 16.615 0.3 1 131 20 20 ALA N N 123.025 0.3 1 132 21 21 LYS H H 8.363 0.020 1 133 21 21 LYS HA H 4.053 0.020 1 134 21 21 LYS HB2 H 1.753 0.020 1 135 21 21 LYS HB3 H 1.753 0.020 1 136 21 21 LYS CA C 54.485 0.3 1 137 21 21 LYS CB C 29.910 0.3 1 138 21 21 LYS N N 121.213 0.3 1 139 22 22 ASP H H 8.494 0.020 1 140 22 22 ASP HA H 4.633 0.020 1 141 22 22 ASP HB2 H 2.561 0.020 1 142 22 22 ASP HB3 H 2.561 0.020 1 143 22 22 ASP CA C 52.701 0.3 1 144 22 22 ASP CB C 38.221 0.3 1 145 22 22 ASP N N 122.069 0.3 1 146 23 23 GLY H H 8.351 0.020 1 147 23 23 GLY HA2 H 3.895 0.020 1 148 23 23 GLY HA3 H 3.895 0.020 1 149 23 23 GLY CA C 43.517 0.3 1 150 23 23 GLY N N 109.345 0.3 1 151 24 24 ASP H H 7.985 0.020 1 152 24 24 ASP HA H 4.685 0.020 1 153 24 24 ASP HB2 H 2.701 0.020 1 154 24 24 ASP HB3 H 2.701 0.020 1 155 24 24 ASP CA C 51.624 0.3 1 156 24 24 ASP CB C 38.596 0.3 1 157 24 24 ASP N N 119.784 0.3 1 158 25 25 GLY H H 8.322 0.020 1 159 25 25 GLY HA2 H 3.983 0.020 1 160 25 25 GLY HA3 H 3.983 0.020 1 161 25 25 GLY CA C 43.570 0.3 1 162 25 25 GLY N N 106.551 0.3 1 163 26 26 THR H H 7.523 0.020 1 164 26 26 THR HA H 5.230 0.020 1 165 26 26 THR HB H 4.018 0.020 1 166 26 26 THR HG2 H 0.963 0.020 1 167 26 26 THR CA C 57.043 0.3 1 168 26 26 THR CB C 70.033 0.3 1 169 26 26 THR N N 107.782 0.3 1 170 27 27 ILE H H 8.432 0.020 1 171 27 27 ILE HA H 4.720 0.020 1 172 27 27 ILE HB H 1.753 0.020 1 173 27 27 ILE HG12 H 1.103 0.020 1 174 27 27 ILE HG13 H 1.103 0.020 1 175 27 27 ILE HG2 H 0.805 0.020 1 176 27 27 ILE HD1 H 0.577 0.020 1 177 27 27 ILE CA C 56.808 0.3 1 178 27 27 ILE CB C 37.847 0.3 1 179 27 27 ILE N N 111.325 0.3 1 180 28 28 THR H H 8.538 0.020 1 181 28 28 THR HA H 4.896 0.020 1 182 28 28 THR HB H 3.948 0.020 1 183 28 28 THR HG2 H 1.121 0.020 1 184 28 28 THR CA C 57.785 0.3 1 185 28 28 THR CB C 68.629 0.3 1 186 28 28 THR N N 110.566 0.3 1 187 29 29 THR H H 8.215 0.020 1 188 29 29 THR HA H 3.720 0.020 1 189 29 29 THR HB H 4.720 0.020 1 190 29 29 THR HG2 H 1.209 0.020 1 191 29 29 THR CA C 62.770 0.3 1 192 29 29 THR CB C 64.887 0.3 1 193 29 29 THR N N 110.671 0.3 1 194 30 30 LYS H H 7.571 0.020 1 195 30 30 LYS HA H 4.123 0.020 1 196 30 30 LYS HB2 H 1.841 0.020 1 197 30 30 LYS HB3 H 1.841 0.020 1 198 30 30 LYS HG2 H 1.542 0.020 1 199 30 30 LYS HG3 H 1.542 0.020 1 200 30 30 LYS CA C 55.697 0.3 1 201 30 30 LYS CB C 29.360 0.3 1 202 30 30 LYS N N 119.083 0.3 1 203 31 31 GLU H H 7.478 0.020 1 204 31 31 GLU HA H 4.018 0.020 1 205 31 31 GLU HB2 H 1.911 0.020 1 206 31 31 GLU HB3 H 1.911 0.020 1 207 31 31 GLU HG2 H 2.157 0.020 1 208 31 31 GLU HG3 H 2.157 0.020 1 209 31 31 GLU CA C 54.115 0.3 1 210 31 31 GLU CB C 27.235 0.3 1 211 31 31 GLU N N 118.126 0.3 1 212 32 32 LEU H H 7.370 0.020 1 213 32 32 LEU HA H 3.807 0.020 1 214 32 32 LEU HB2 H 1.771 0.020 1 215 32 32 LEU HB3 H 1.771 0.020 1 216 32 32 LEU HG H 1.244 0.020 1 217 32 32 LEU HD1 H 0.735 0.020 1 218 32 32 LEU CA C 55.865 0.3 1 219 32 32 LEU CB C 39.033 0.3 1 220 32 32 LEU N N 120.459 0.3 1 221 33 33 GLY H H 8.523 0.020 1 222 33 33 GLY HA2 H 3.737 0.020 2 223 33 33 GLY HA3 H 3.351 0.020 2 224 33 33 GLY CA C 45.320 0.3 1 225 33 33 GLY N N 104.903 0.3 1 226 34 34 THR H H 7.385 0.020 1 227 34 34 THR HA H 3.737 0.020 1 228 34 34 THR HB H 4.001 0.020 1 229 34 34 THR HG2 H 1.068 0.020 1 230 34 34 THR CA C 63.608 0.3 1 231 34 34 THR CB C 65.526 0.3 1 232 34 34 THR N N 118.195 0.3 1 233 35 35 VAL H H 7.930 0.020 1 234 35 35 VAL HA H 3.175 0.020 1 235 35 35 VAL HB H 1.876 0.020 1 236 35 35 VAL HG1 H 0.700 0.020 2 237 35 35 VAL HG2 H 0.471 0.020 2 238 35 35 VAL CA C 63.709 0.3 1 239 35 35 VAL CB C 28.415 0.3 1 240 35 35 VAL N N 122.390 0.3 1 241 36 36 MET H H 8.353 0.020 1 242 36 36 MET HA H 3.913 0.020 1 243 36 36 MET HB2 H 1.929 0.020 1 244 36 36 MET HB3 H 1.929 0.020 1 245 36 36 MET HG2 H 2.052 0.020 1 246 36 36 MET HG3 H 2.052 0.020 1 247 36 36 MET CA C 57.515 0.3 1 248 36 36 MET CB C 29.045 0.3 1 249 36 36 MET N N 118.092 0.3 1 250 37 37 ARG H H 8.422 0.020 1 251 37 37 ARG HA H 4.633 0.020 1 252 37 37 ARG HB2 H 1.823 0.020 1 253 37 37 ARG HB3 H 1.823 0.020 1 254 37 37 ARG HG2 H 1.595 0.020 1 255 37 37 ARG HG3 H 1.595 0.020 1 256 37 37 ARG CA C 56.505 0.3 1 257 37 37 ARG CB C 27.078 0.3 1 258 37 37 ARG N N 119.169 0.3 1 259 38 38 SER H H 8.001 0.020 1 260 38 38 SER HA H 4.176 0.020 1 261 38 38 SER CA C 59.030 0.3 1 262 38 38 SER CB C 60.208 0.3 1 263 38 38 SER N N 118.814 0.3 1 264 39 39 LEU H H 7.261 0.020 1 265 39 39 LEU HA H 4.650 0.020 1 266 39 39 LEU HB2 H 1.858 0.020 1 267 39 39 LEU HB3 H 1.858 0.020 1 268 39 39 LEU HG H 1.700 0.020 1 269 39 39 LEU HD1 H 0.928 0.020 1 270 39 39 LEU CA C 51.826 0.3 1 271 39 39 LEU CB C 39.970 0.3 1 272 39 39 LEU N N 120.675 0.3 1 273 40 40 GLY H H 7.859 0.020 1 274 40 40 GLY HA2 H 4.334 0.020 2 275 40 40 GLY HA3 H 3.755 0.020 2 276 40 40 GLY CA C 42.969 0.3 1 277 40 40 GLY N N 106.965 0.3 1 278 41 41 GLN H H 7.673 0.020 1 279 41 41 GLN HA H 4.334 0.020 1 280 41 41 GLN HB2 H 1.718 0.020 1 281 41 41 GLN HB3 H 1.718 0.020 1 282 41 41 GLN HG2 H 1.981 0.020 1 283 41 41 GLN HG3 H 1.981 0.020 1 284 41 41 GLN CA C 51.355 0.3 1 285 41 41 GLN CB C 27.235 0.3 1 286 41 41 GLN N N 117.583 0.3 1 287 42 42 ASN H H 8.605 0.020 1 288 42 42 ASN HA H 5.107 0.020 1 289 42 42 ASN HB2 H 2.631 0.020 1 290 42 42 ASN HB3 H 2.631 0.020 1 291 42 42 ASN CA C 48.325 0.3 1 292 42 42 ASN N N 116.352 0.3 1 293 44 44 THR H H 8.680 0.020 1 294 44 44 THR HA H 4.290 0.020 1 295 44 44 THR HB H 4.613 0.020 1 296 44 44 THR HG2 H 1.181 0.020 1 297 44 44 THR CA C 57.851 0.3 1 298 44 44 THR CB C 68.145 0.3 1 299 44 44 THR N N 112.844 0.3 1 300 45 45 GLU H H 8.777 0.020 1 301 45 45 GLU HA H 3.817 0.020 1 302 45 45 GLU HB2 H 1.977 0.020 1 303 45 45 GLU HB3 H 1.977 0.020 1 304 45 45 GLU HG2 H 2.200 0.020 1 305 45 45 GLU HG3 H 2.200 0.020 1 306 45 45 GLU CA C 57.212 0.3 1 307 45 45 GLU CB C 26.134 0.3 1 308 45 45 GLU N N 120.218 0.3 1 309 46 46 ALA H H 8.245 0.020 1 310 46 46 ALA HA H 4.016 0.020 1 311 46 46 ALA HB H 1.380 0.020 1 312 46 46 ALA CA C 52.230 0.3 1 313 46 46 ALA CB C 15.356 0.3 1 314 46 46 ALA N N 120.747 0.3 1 315 47 47 GLU H H 7.669 0.020 1 316 47 47 GLU HA H 3.991 0.020 1 317 47 47 GLU HB2 H 1.877 0.020 1 318 47 47 GLU HB3 H 1.877 0.020 1 319 47 47 GLU HG2 H 2.176 0.020 1 320 47 47 GLU HG3 H 2.176 0.020 1 321 47 47 GLU CA C 56.168 0.3 1 322 47 47 GLU CB C 27.078 0.3 1 323 47 47 GLU N N 118.663 0.3 1 324 48 48 LEU H H 8.175 0.020 1 325 48 48 LEU HA H 3.966 0.020 1 326 48 48 LEU HB2 H 1.504 0.020 1 327 48 48 LEU HB3 H 1.504 0.020 1 328 48 48 LEU HG H 1.628 0.020 1 329 48 48 LEU HD1 H 0.708 0.020 1 330 48 48 LEU HD2 H 0.708 0.020 1 331 48 48 LEU CA C 55.394 0.3 1 332 48 48 LEU CB C 38.958 0.3 1 333 48 48 LEU N N 119.754 0.3 1 334 49 49 GLN H H 7.979 0.020 1 335 49 49 GLN HA H 3.867 0.020 1 336 49 49 GLN HB2 H 1.943 0.020 1 337 49 49 GLN HB3 H 1.943 0.020 1 338 49 49 GLN HG2 H 2.180 0.020 1 339 49 49 GLN HG3 H 2.180 0.020 1 340 49 49 GLN CA C 55.899 0.3 1 341 49 49 GLN CB C 25.269 0.3 1 342 49 49 GLN N N 117.263 0.3 1 343 50 50 ASP H H 7.829 0.020 1 344 50 50 ASP HA H 4.086 0.020 1 345 50 50 ASP HB2 H 2.652 0.020 1 346 50 50 ASP HB3 H 2.652 0.020 1 347 50 50 ASP CA C 54.721 0.3 1 348 50 50 ASP CB C 37.620 0.3 1 349 50 50 ASP N N 118.830 0.3 1 350 51 51 MET H H 7.829 0.020 1 351 51 51 MET HA H 4.002 0.020 1 352 51 51 MET HB2 H 2.146 0.020 1 353 51 51 MET HB3 H 2.146 0.020 1 354 51 51 MET HG2 H 1.910 0.020 1 355 51 51 MET HG3 H 1.910 0.020 1 356 51 51 MET CA C 57.010 0.3 1 357 51 51 MET CB C 31.090 0.3 1 358 51 51 MET N N 118.630 0.3 1 359 52 52 ILE H H 8.132 0.020 1 360 52 52 ILE HB H 1.859 0.020 1 361 52 52 ILE HG2 H 0.813 0.020 1 362 52 52 ILE HD1 H 0.728 0.020 1 363 52 52 ILE CA C 62.463 0.3 1 364 52 52 ILE CB C 35.181 0.3 1 365 52 52 ILE N N 118.575 0.3 1 366 53 53 ASN H H 8.230 0.020 1 367 53 53 ASN HA H 4.356 0.020 1 368 53 53 ASN HB2 H 2.821 0.020 1 369 53 53 ASN HB3 H 2.821 0.020 1 370 53 53 ASN CA C 52.600 0.3 1 371 53 53 ASN CB C 35.260 0.3 1 372 53 53 ASN N N 117.456 0.3 1 373 54 54 GLU H H 7.656 0.020 1 374 54 54 GLU HA H 4.103 0.020 1 375 54 54 GLU HB2 H 2.011 0.020 1 376 54 54 GLU HB3 H 2.011 0.020 1 377 54 54 GLU HG2 H 2.163 0.020 1 378 54 54 GLU HG3 H 2.163 0.020 1 379 54 54 GLU CA C 55.630 0.3 1 380 54 54 GLU CB C 27.235 0.3 1 381 54 54 GLU N N 117.344 0.3 1 382 55 55 VAL H H 7.460 0.020 1 383 55 55 VAL HA H 4.187 0.020 1 384 55 55 VAL HB H 2.095 0.020 1 385 55 55 VAL HG1 H 0.880 0.020 2 386 55 55 VAL HG2 H 0.745 0.020 2 387 55 55 VAL CA C 59.905 0.3 1 388 55 55 VAL CB C 29.989 0.3 1 389 55 55 VAL N N 113.904 0.3 1 390 56 56 ALA H H 8.202 0.020 1 391 56 56 ALA HA H 4.238 0.020 1 392 56 56 ALA HB H 1.319 0.020 1 393 56 56 ALA CA C 49.570 0.3 1 394 56 56 ALA CB C 16.300 0.3 1 395 56 56 ALA N N 124.057 0.3 1 396 57 57 ALA H H 8.152 0.020 1 397 57 57 ALA HA H 4.187 0.020 1 398 57 57 ALA HB H 1.353 0.020 1 399 57 57 ALA CA C 51.220 0.3 1 400 57 57 ALA CB C 16.143 0.3 1 401 57 57 ALA N N 123.284 0.3 1 402 58 58 ASP H H 8.239 0.020 1 403 58 58 ASP HA H 4.677 0.020 1 404 58 58 ASP HB2 H 2.652 0.020 1 405 58 58 ASP HB3 H 2.652 0.020 1 406 58 58 ASP CA C 51.258 0.3 1 407 58 58 ASP CB C 38.097 0.3 1 408 58 58 ASP N N 116.241 0.3 1 409 59 59 GLY H H 7.986 0.020 1 410 59 59 GLY HA2 H 3.901 0.020 1 411 59 59 GLY HA3 H 3.901 0.020 1 412 59 59 GLY CA C 43.151 0.3 1 413 59 59 GLY N N 107.441 0.3 1 414 60 60 ASN H H 8.341 0.020 1 415 60 60 ASN HA H 4.677 0.020 1 416 60 60 ASN HB2 H 2.821 0.020 1 417 60 60 ASN HB3 H 2.821 0.020 1 418 60 60 ASN CA C 50.345 0.3 1 419 60 60 ASN CB C 35.974 0.3 1 420 60 60 ASN N N 118.036 0.3 1 421 61 61 GLY H H 8.451 0.020 1 422 61 61 GLY HA2 H 4.002 0.020 1 423 61 61 GLY HA3 H 4.002 0.020 1 424 61 61 GLY CA C 43.099 0.3 1 425 61 61 GLY N N 107.713 0.3 1 426 62 62 THR H H 7.696 0.020 1 427 62 62 THR HA H 5.115 0.020 1 428 62 62 THR HB H 4.069 0.020 1 429 62 62 THR HG2 H 0.998 0.020 1 430 62 62 THR CA C 57.414 0.3 1 431 62 62 THR CB C 69.599 0.3 1 432 62 62 THR N N 111.076 0.3 1 433 63 63 ILE H H 8.978 0.020 1 434 63 63 ILE HA H 4.575 0.020 1 435 63 63 ILE HB H 1.791 0.020 1 436 63 63 ILE HG2 H 1.100 0.020 1 437 63 63 ILE HD1 H 0.897 0.020 1 438 63 63 ILE CA C 57.515 0.3 1 439 63 63 ILE CB C 38.722 0.3 1 440 63 63 ILE N N 120.045 0.3 1 441 64 64 ASP H H 8.420 0.020 1 442 64 64 ASP HA H 5.183 0.020 1 443 64 64 ASP HB2 H 2.551 0.020 1 444 64 64 ASP HB3 H 2.551 0.020 1 445 64 64 ASP CA C 48.998 0.3 1 446 64 64 ASP CB C 39.102 0.3 1 447 64 64 ASP N N 124.941 0.3 1 448 65 65 PHE H H 8.920 0.020 1 449 65 65 PHE HA H 3.715 0.020 1 450 65 65 PHE HB2 H 1.876 0.020 1 451 65 65 PHE HB3 H 1.876 0.020 1 452 65 65 PHE CA C 60.107 0.3 1 453 65 65 PHE N N 118.092 0.3 1 454 67 67 GLU H H 8.027 0.020 1 455 67 67 GLU HA H 3.868 0.020 1 456 67 67 GLU HB2 H 1.859 0.020 1 457 67 67 GLU HB3 H 1.859 0.020 1 458 67 67 GLU HG2 H 2.276 0.020 1 459 67 67 GLU HG3 H 2.276 0.020 1 460 67 67 GLU CA C 56.438 0.3 1 461 67 67 GLU CB C 26.527 0.3 1 462 67 67 GLU N N 117.856 0.3 1 463 68 68 PHE H H 8.464 0.020 1 464 68 68 PHE HA H 3.976 0.020 1 465 68 68 PHE HB2 H 2.999 0.020 1 466 68 68 PHE HB3 H 2.999 0.020 1 467 68 68 PHE CA C 58.525 0.3 1 468 68 68 PHE CB C 36.676 0.3 1 469 68 68 PHE N N 122.207 0.3 1 470 69 69 LEU H H 8.404 0.020 1 471 69 69 LEU HA H 3.216 0.020 1 472 69 69 LEU HB2 H 1.299 0.020 1 473 69 69 LEU HB3 H 1.299 0.020 1 474 69 69 LEU HD1 H 0.647 0.020 2 475 69 69 LEU HD2 H 0.828 0.020 2 476 69 69 LEU CA C 54.990 0.3 1 477 69 69 LEU CB C 38.171 0.3 1 478 69 69 LEU N N 118.368 0.3 1 479 70 70 THR H H 7.646 0.020 1 480 70 70 THR HA H 3.741 0.020 1 481 70 70 THR HB H 3.994 0.020 1 482 70 70 THR HG2 H 1.063 0.020 1 483 70 70 THR CA C 63.911 0.3 1 484 70 70 THR CB C 65.526 0.3 1 485 70 70 THR N N 115.827 0.3 1 486 71 71 MET H H 7.795 0.020 1 487 71 71 MET HA H 3.994 0.020 1 488 71 71 MET HB2 H 1.787 0.020 1 489 71 71 MET HB3 H 1.787 0.020 1 490 71 71 MET HG2 H 2.058 0.020 1 491 71 71 MET HG3 H 2.058 0.020 1 492 71 71 MET CA C 56.741 0.3 1 493 71 71 MET CB C 29.596 0.3 1 494 71 71 MET N N 120.865 0.3 1 495 72 72 MET H H 7.968 0.020 1 496 72 72 MET HA H 4.049 0.020 1 497 72 72 MET HB2 H 1.787 0.020 1 498 72 72 MET HB3 H 1.787 0.020 1 499 72 72 MET HG2 H 2.312 0.020 1 500 72 72 MET HG3 H 2.312 0.020 1 501 72 72 MET CA C 53.172 0.3 1 502 72 72 MET CB C 28.551 0.3 1 503 72 72 MET N N 117.111 0.3 1 504 73 73 ALA H H 8.240 0.020 1 505 73 73 ALA HA H 4.049 0.020 1 506 73 73 ALA HB H 1.281 0.020 1 507 73 73 ALA CA C 52.061 0.3 1 508 73 73 ALA CB C 15.120 0.3 1 509 73 73 ALA N N 121.186 0.3 1 510 74 74 ARG H H 7.408 0.020 1 511 74 74 ARG HA H 3.886 0.020 1 512 74 74 ARG HB2 H 1.751 0.020 1 513 74 74 ARG HB3 H 1.751 0.020 1 514 74 74 ARG HG2 H 1.896 0.020 1 515 74 74 ARG HG3 H 1.896 0.020 1 516 74 74 ARG CA C 55.798 0.3 1 517 74 74 ARG CB C 27.235 0.3 1 518 74 74 ARG N N 116.472 0.3 1 519 75 75 LYS H H 7.617 0.020 1 520 75 75 LYS HA H 4.139 0.020 1 521 75 75 LYS HB2 H 1.715 0.020 1 522 75 75 LYS HB3 H 1.715 0.020 1 523 75 75 LYS CA C 53.947 0.3 1 524 75 75 LYS CB C 28.966 0.3 1 525 75 75 LYS N N 118.285 0.3 1 526 76 76 MET H H 7.878 0.020 1 527 76 76 MET HA H 4.157 0.020 1 528 76 76 MET HB2 H 1.950 0.020 1 529 76 76 MET HB3 H 1.950 0.020 1 530 76 76 MET CA C 53.677 0.3 1 531 76 76 MET CB C 29.910 0.3 1 532 76 76 MET N N 117.498 0.3 1 533 77 77 LYS H H 7.642 0.020 1 534 77 77 LYS HA H 4.248 0.020 1 535 77 77 LYS HB2 H 1.896 0.020 1 536 77 77 LYS HB3 H 1.896 0.020 1 537 77 77 LYS CA C 54.216 0.3 1 538 77 77 LYS CB C 29.989 0.3 1 539 77 77 LYS N N 120.321 0.3 1 540 78 78 ASP H H 8.219 0.020 1 541 78 78 ASP HA H 4.646 0.020 1 542 78 78 ASP HB2 H 2.692 0.020 1 543 78 78 ASP HB3 H 2.692 0.020 1 544 78 78 ASP CA C 52.061 0.3 1 545 78 78 ASP CB C 38.171 0.3 1 546 78 78 ASP N N 121.295 0.3 1 547 79 79 THR H H 8.039 0.020 1 548 79 79 THR HA H 4.193 0.020 1 549 79 79 THR HB H 4.338 0.020 1 550 79 79 THR HG2 H 1.154 0.020 1 551 79 79 THR CA C 59.770 0.3 1 552 79 79 THR CB C 66.965 0.3 1 553 79 79 THR N N 114.252 0.3 1 554 80 80 ASP H H 8.359 0.020 1 555 80 80 ASP HA H 4.664 0.020 1 556 80 80 ASP HB2 H 2.619 0.020 1 557 80 80 ASP HB3 H 2.619 0.020 1 558 80 80 ASP CA C 52.061 0.3 1 559 80 80 ASP CB C 38.327 0.3 1 560 80 80 ASP N N 122.925 0.3 1 561 81 81 SER H H 8.329 0.020 1 562 81 81 SER HA H 4.302 0.020 1 563 81 81 SER HB2 H 3.741 0.020 1 564 81 81 SER HB3 H 3.741 0.020 1 565 81 81 SER CA C 56.842 0.3 1 566 81 81 SER CB C 60.907 0.3 1 567 81 81 SER N N 116.628 0.3 1 568 82 82 GLU H H 8.353 0.020 1 569 82 82 GLU HA H 4.049 0.020 1 570 82 82 GLU HB2 H 1.841 0.020 1 571 82 82 GLU HB3 H 1.841 0.020 1 572 82 82 GLU HG2 H 2.131 0.020 1 573 82 82 GLU HG3 H 2.131 0.020 1 574 82 82 GLU CA C 55.529 0.3 1 575 82 82 GLU CB C 26.921 0.3 1 576 82 82 GLU N N 121.876 0.3 1 577 83 83 GLU H H 8.129 0.020 1 578 83 83 GLU HA H 3.994 0.020 1 579 83 83 GLU HB2 H 1.805 0.020 1 580 83 83 GLU HB3 H 1.805 0.020 1 581 83 83 GLU HG2 H 2.058 0.020 1 582 83 83 GLU HG3 H 2.058 0.020 1 583 83 83 GLU CA C 55.773 0.3 1 584 83 83 GLU CB C 26.527 0.3 1 585 83 83 GLU N N 119.886 0.3 1 586 84 84 GLU H H 7.900 0.020 1 587 84 84 GLU HA H 3.976 0.020 1 588 84 84 GLU HB2 H 1.859 0.020 1 589 84 84 GLU HB3 H 1.859 0.020 1 590 84 84 GLU CA C 55.865 0.3 1 591 84 84 GLU CB C 26.921 0.3 1 592 84 84 GLU N N 118.973 0.3 1 593 85 85 ILE H H 7.970 0.020 1 594 85 85 ILE HA H 3.759 0.020 1 595 85 85 ILE HB H 1.914 0.020 1 596 85 85 ILE HG2 H 0.919 0.020 1 597 85 85 ILE HD1 H 0.702 0.020 1 598 85 85 ILE CA C 60.881 0.3 1 599 85 85 ILE CB C 36.125 0.3 1 600 85 85 ILE N N 120.870 0.3 1 601 86 86 ARG H H 8.179 0.020 1 602 86 86 ARG HA H 4.030 0.020 1 603 86 86 ARG CA C 56.370 0.3 1 604 86 86 ARG CB C 29.832 0.3 1 605 86 86 ARG N N 121.318 0.3 1 606 87 87 GLU H H 8.265 0.020 1 607 87 87 GLU HA H 3.940 0.020 1 608 87 87 GLU HB2 H 1.823 0.020 1 609 87 87 GLU HB3 H 1.823 0.020 1 610 87 87 GLU HG2 H 2.058 0.020 1 611 87 87 GLU HG3 H 2.058 0.020 1 612 87 87 GLU CA C 55.360 0.3 1 613 87 87 GLU CB C 26.685 0.3 1 614 87 87 GLU N N 119.274 0.3 1 615 88 88 ALA H H 7.857 0.020 1 616 88 88 ALA HA H 4.012 0.020 1 617 88 88 ALA HB H 1.552 0.020 1 618 88 88 ALA CA C 51.523 0.3 1 619 88 88 ALA CB C 15.592 0.3 1 620 88 88 ALA N N 122.158 0.3 1 621 89 89 PHE H H 7.882 0.020 1 622 89 89 PHE HA H 2.981 0.020 1 623 89 89 PHE HB2 H 2.782 0.020 1 624 89 89 PHE HB3 H 2.782 0.020 1 625 89 89 PHE CA C 57.097 0.3 1 626 89 89 PHE N N 115.965 0.3 1 627 91 91 VAL H H 7.924 0.020 1 628 91 91 VAL HA H 3.506 0.020 1 629 91 91 VAL HB H 1.841 0.020 1 630 91 91 VAL HG1 H 0.846 0.020 1 631 91 91 VAL HG2 H 0.846 0.020 1 632 91 91 VAL CA C 62.548 0.3 1 633 91 91 VAL N N 119.084 0.3 1 634 92 92 PHE H H 6.854 0.020 1 635 92 92 PHE HA H 4.266 0.020 1 636 92 92 PHE HB2 H 2.728 0.020 1 637 92 92 PHE HB3 H 2.728 0.020 1 638 92 92 PHE CA C 55.836 0.3 1 639 92 92 PHE CB C 36.833 0.3 1 640 92 92 PHE N N 112.485 0.3 1 641 93 93 ALA H H 7.973 0.020 1 642 93 93 ALA HA H 4.266 0.020 1 643 93 93 ALA HB H 1.299 0.020 1 644 93 93 ALA CA C 49.772 0.3 1 645 93 93 ALA CB C 16.483 0.3 1 646 93 93 ALA N N 122.815 0.3 1 647 94 94 LYS H H 7.811 0.020 1 648 94 94 LYS CA C 54.855 0.3 1 649 94 94 LYS CB C 29.832 0.3 1 650 94 94 LYS N N 125.896 0.3 1 651 95 95 ASP H H 8.266 0.020 1 652 95 95 ASP HA H 4.664 0.020 1 653 95 95 ASP HB2 H 2.710 0.020 1 654 95 95 ASP HB3 H 2.710 0.020 1 655 95 95 ASP CA C 51.826 0.3 1 656 95 95 ASP CB C 38.159 0.3 1 657 95 95 ASP N N 118.967 0.3 1 658 96 96 GLY H H 8.113 0.020 1 659 96 96 GLY HA2 H 3.868 0.020 1 660 96 96 GLY HA3 H 3.868 0.020 1 661 96 96 GLY CA C 43.047 0.3 1 662 96 96 GLY N N 107.633 0.3 1 663 97 97 ASN H H 8.235 0.020 1 664 97 97 ASN HA H 4.627 0.020 1 665 97 97 ASN HB2 H 2.782 0.020 1 666 97 97 ASN HB3 H 2.782 0.020 1 667 97 97 ASN CA C 50.547 0.3 1 668 97 97 ASN CB C 36.099 0.3 1 669 97 97 ASN N N 117.733 0.3 1 670 98 98 GLY H H 8.312 0.020 1 671 98 98 GLY HA2 H 3.886 0.020 1 672 98 98 GLY HA3 H 3.886 0.020 1 673 98 98 GLY CA C 42.681 0.3 1 674 98 98 GLY N N 107.446 0.3 1 675 99 99 TYR H H 7.855 0.020 1 676 99 99 TYR HA H 4.030 0.020 1 677 99 99 TYR CA C 56.909 0.3 1 678 99 99 TYR N N 118.748 0.3 1 679 101 101 SER H H 8.529 0.020 1 680 101 101 SER HA H 3.976 0.020 1 681 101 101 SER HB2 H 3.669 0.020 1 682 101 101 SER HB3 H 3.669 0.020 1 683 101 101 SER CA C 54.923 0.3 1 684 101 101 SER CB C 62.166 0.3 1 685 101 101 SER N N 119.086 0.3 1 686 102 102 ALA H H 8.680 0.020 1 687 102 102 ALA HA H 3.940 0.020 1 688 102 102 ALA HB H 1.299 0.020 1 689 102 102 ALA CA C 52.465 0.3 1 690 102 102 ALA CB C 15.435 0.3 1 691 102 102 ALA N N 124.831 0.3 1 692 103 103 ALA H H 8.222 0.020 1 693 103 103 ALA HA H 3.994 0.020 1 694 103 103 ALA HB H 1.281 0.020 1 695 103 103 ALA CA C 51.927 0.3 1 696 103 103 ALA CB C 15.513 0.3 1 697 103 103 ALA N N 119.005 0.3 1 698 104 104 GLU H H 7.735 0.020 1 699 104 104 GLU HA H 4.012 0.020 1 700 104 104 GLU CA C 55.495 0.3 1 701 104 104 GLU CB C 26.763 0.3 1 702 104 104 GLU N N 118.601 0.3 1 703 105 105 LEU H H 8.088 0.020 1 704 105 105 LEU HA H 4.012 0.020 1 705 105 105 LEU HB2 H 1.769 0.020 1 706 105 105 LEU HB3 H 1.769 0.020 1 707 105 105 LEU HG H 1.299 0.020 1 708 105 105 LEU HD1 H 0.629 0.020 1 709 105 105 LEU HD2 H 0.629 0.020 1 710 105 105 LEU CA C 54.923 0.3 1 711 105 105 LEU CB C 38.879 0.3 1 712 105 105 LEU N N 120.659 0.3 1 713 106 106 ARG H H 8.025 0.020 1 714 106 106 ARG HA H 3.922 0.020 1 715 106 106 ARG HB2 H 1.751 0.020 1 716 106 106 ARG HB3 H 1.751 0.020 1 717 106 106 ARG CA C 56.539 0.3 1 718 106 106 ARG CB C 27.157 0.3 1 719 106 106 ARG N N 117.594 0.3 1 720 107 107 HIS H H 7.680 0.020 1 721 107 107 HIS HA H 4.229 0.020 1 722 107 107 HIS HB2 H 1.950 0.020 1 723 107 107 HIS HB3 H 1.950 0.020 1 724 107 107 HIS CA C 55.596 0.3 1 725 107 107 HIS CB C 26.527 0.3 1 726 107 107 HIS N N 117.689 0.3 1 727 108 108 VAL H H 7.929 0.020 1 728 108 108 VAL HA H 3.994 0.020 1 729 108 108 VAL HB H 2.058 0.020 1 730 108 108 VAL HG1 H 0.792 0.020 1 731 108 108 VAL CA C 62.497 0.3 1 732 108 108 VAL CB C 29.202 0.3 1 733 108 108 VAL N N 118.922 0.3 1 734 109 109 MET H H 8.142 0.020 1 735 109 109 MET HA H 4.664 0.020 1 736 109 109 MET HB2 H 1.751 0.020 1 737 109 109 MET HB3 H 1.751 0.020 1 738 109 109 MET HG2 H 2.131 0.020 1 739 109 109 MET HG3 H 2.131 0.020 1 740 109 109 MET CA C 54.485 0.3 1 741 109 109 MET CB C 29.674 0.3 1 742 109 109 MET N N 117.291 0.3 1 743 110 110 THR H H 7.914 0.020 1 744 110 110 THR HA H 4.103 0.020 1 745 110 110 THR HB H 4.229 0.020 1 746 110 110 THR CA C 61.521 0.3 1 747 110 110 THR CB C 66.503 0.3 1 748 110 110 THR N N 112.374 0.3 1 749 111 111 ASN H H 7.906 0.020 1 750 111 111 ASN HA H 4.682 0.020 1 751 111 111 ASN HB2 H 2.746 0.020 1 752 111 111 ASN HB3 H 2.746 0.020 1 753 111 111 ASN CA C 51.691 0.3 1 754 111 111 ASN CB C 36.047 0.3 1 755 111 111 ASN N N 119.669 0.3 1 756 112 112 LEU H H 7.764 0.020 1 757 112 112 LEU HA H 4.139 0.020 1 758 112 112 LEU HB2 H 1.660 0.020 1 759 112 112 LEU HB3 H 1.660 0.020 1 760 112 112 LEU HD1 H 0.683 0.020 1 761 112 112 LEU CA C 52.768 0.3 1 762 112 112 LEU CB C 39.720 0.3 1 763 112 112 LEU N N 119.868 0.3 1 764 113 113 GLY H H 8.168 0.020 1 765 113 113 GLY HA2 H 3.849 0.020 1 766 113 113 GLY HA3 H 3.849 0.020 1 767 113 113 GLY CA C 43.204 0.3 1 768 113 113 GLY N N 107.803 0.3 1 769 114 114 GLU H H 8.018 0.020 1 770 114 114 GLU HA H 4.175 0.020 1 771 114 114 GLU HB2 H 1.751 0.020 1 772 114 114 GLU HB3 H 1.751 0.020 1 773 114 114 GLU HG2 H 1.968 0.020 1 774 114 114 GLU HG3 H 1.968 0.020 1 775 114 114 GLU CA C 53.711 0.3 1 776 114 114 GLU CB C 27.157 0.3 1 777 114 114 GLU N N 119.894 0.3 1 778 115 115 LYS H H 8.238 0.020 1 779 115 115 LYS HA H 4.193 0.020 1 780 115 115 LYS HB2 H 1.805 0.020 1 781 115 115 LYS HB3 H 1.805 0.020 1 782 115 115 LYS CA C 53.812 0.3 1 783 115 115 LYS CB C 29.674 0.3 1 784 115 115 LYS N N 120.422 0.3 1 785 116 116 LEU H H 7.843 0.020 1 786 116 116 LEU HA H 4.627 0.020 1 787 116 116 LEU HB2 H 1.516 0.020 1 788 116 116 LEU HB3 H 1.516 0.020 1 789 116 116 LEU HD1 H 0.647 0.020 1 790 116 116 LEU HD2 H 0.647 0.020 1 791 116 116 LEU CA C 51.523 0.3 1 792 116 116 LEU CB C 41.318 0.3 1 793 116 116 LEU N N 122.019 0.3 1 794 117 117 THR H H 8.805 0.020 1 795 117 117 THR HA H 4.447 0.020 1 796 117 117 THR HB H 4.646 0.020 1 797 117 117 THR HG2 H 1.190 0.020 1 798 117 117 THR CA C 58.154 0.3 1 799 117 117 THR CB C 68.224 0.3 1 800 117 117 THR N N 113.495 0.3 1 801 118 118 ASP H H 8.706 0.020 1 802 118 118 ASP HA H 4.193 0.020 1 803 118 118 ASP HB2 H 2.475 0.020 1 804 118 118 ASP HB3 H 2.475 0.020 1 805 118 118 ASP CA C 54.653 0.3 1 806 118 118 ASP CB C 37.305 0.3 1 807 118 118 ASP N N 120.936 0.3 1 808 119 119 GLU H H 8.494 0.020 1 809 119 119 GLU HA H 4.067 0.020 1 810 119 119 GLU HB2 H 1.805 0.020 1 811 119 119 GLU HB3 H 1.805 0.020 1 812 119 119 GLU CA C 56.741 0.3 1 813 119 119 GLU CB C 26.449 0.3 1 814 119 119 GLU N N 118.257 0.3 1 815 120 120 GLU H H 7.781 0.020 1 816 120 120 GLU HA H 4.121 0.020 1 817 120 120 GLU HB2 H 1.841 0.020 1 818 120 120 GLU HB3 H 1.841 0.020 1 819 120 120 GLU CA C 56.000 0.3 1 820 120 120 GLU CB C 27.471 0.3 1 821 120 120 GLU N N 120.294 0.3 1 822 121 121 VAL H H 8.122 0.020 1 823 121 121 VAL HA H 3.831 0.020 1 824 121 121 VAL HB H 2.040 0.020 1 825 121 121 VAL HG1 H 0.883 0.020 1 826 121 121 VAL CA C 63.675 0.3 1 827 121 121 VAL CB C 27.235 0.3 1 828 121 121 VAL N N 120.729 0.3 1 829 122 122 ASP H H 8.248 0.020 1 830 122 122 ASP HA H 4.211 0.020 1 831 122 122 ASP HB2 H 2.619 0.020 1 832 122 122 ASP HB3 H 2.619 0.020 1 833 122 122 ASP CA C 54.524 0.3 1 834 122 122 ASP CB C 42.771 0.3 1 835 122 122 ASP N N 119.726 0.3 1 836 123 123 GLU H H 8.222 0.020 1 837 123 123 GLU HA H 4.049 0.020 1 838 123 123 GLU HB2 H 1.878 0.020 1 839 123 123 GLU HB3 H 1.878 0.020 1 840 123 123 GLU CA C 56.620 0.3 1 841 123 123 GLU CB C 26.580 0.3 1 842 123 123 GLU N N 119.915 0.3 1 843 124 124 MET H H 7.878 0.020 1 844 124 124 MET HA H 3.886 0.020 1 845 124 124 MET HB2 H 2.131 0.020 1 846 124 124 MET HB3 H 2.131 0.020 1 847 124 124 MET CA C 56.130 0.3 1 848 124 124 MET CB C 30.461 0.3 1 849 124 124 MET N N 119.080 0.3 1 850 125 125 ILE H H 8.169 0.020 1 851 125 125 ILE HA H 3.795 0.020 1 852 125 125 ILE HB H 1.733 0.020 1 853 125 125 ILE HG2 H 0.828 0.020 1 854 125 125 ILE HD1 H 0.774 0.020 1 855 125 125 ILE CA C 61.958 0.3 1 856 125 125 ILE CB C 34.842 0.3 1 857 125 125 ILE N N 119.157 0.3 1 858 126 126 ARG H H 7.904 0.020 1 859 126 126 ARG HA H 4.067 0.020 1 860 126 126 ARG HB2 H 2.022 0.020 1 861 126 126 ARG HB3 H 2.022 0.020 1 862 126 126 ARG CA C 56.202 0.3 1 863 126 126 ARG CB C 27.629 0.3 1 864 126 126 ARG N N 119.956 0.3 1 865 127 127 GLU H H 8.024 0.020 1 866 127 127 GLU HA H 4.012 0.020 1 867 127 127 GLU HB2 H 1.932 0.020 1 868 127 127 GLU HB3 H 1.932 0.020 1 869 127 127 GLU CA C 54.990 0.3 1 870 127 127 GLU CB C 26.763 0.3 1 871 127 127 GLU N N 118.102 0.3 1 872 128 128 ALA H H 7.689 0.020 1 873 128 128 ALA HA H 4.175 0.020 1 874 128 128 ALA HB H 1.353 0.020 1 875 128 128 ALA CA C 50.176 0.3 1 876 128 128 ALA CB C 16.379 0.3 1 877 128 128 ALA N N 121.388 0.3 1 878 129 129 ALA H H 8.006 0.020 1 879 129 129 ALA HA H 4.103 0.020 1 880 129 129 ALA HB H 1.461 0.020 1 881 129 129 ALA CA C 49.907 0.3 1 882 129 129 ALA CB C 15.435 0.3 1 883 129 129 ALA N N 121.132 0.3 1 884 130 130 ILE H H 7.774 0.020 1 885 130 130 ILE HA H 4.211 0.020 1 886 130 130 ILE HB H 1.823 0.020 1 887 130 130 ILE HG12 H 1.208 0.020 1 888 130 130 ILE HG13 H 1.208 0.020 1 889 130 130 ILE HD1 H 0.810 0.020 1 890 130 130 ILE CA C 58.693 0.3 1 891 130 130 ILE CB C 35.968 0.3 1 892 130 130 ILE N N 118.856 0.3 1 893 131 131 ASP H H 8.345 0.020 1 894 131 131 ASP HA H 4.646 0.020 1 895 131 131 ASP HB2 H 2.674 0.020 1 896 131 131 ASP HB3 H 2.674 0.020 1 897 131 131 ASP CA C 51.388 0.3 1 898 131 131 ASP CB C 37.384 0.3 1 899 131 131 ASP N N 123.284 0.3 1 900 132 132 GLY H H 8.229 0.020 1 901 132 132 GLY HA2 H 3.813 0.020 1 902 132 132 GLY HA3 H 3.813 0.020 1 903 132 132 GLY CA C 43.309 0.3 1 904 132 132 GLY N N 108.046 0.3 1 905 133 133 ASP H H 8.190 0.020 1 906 133 133 ASP HA H 4.682 0.020 1 907 133 133 ASP HB2 H 2.493 0.020 1 908 133 133 ASP HB3 H 2.493 0.020 1 909 133 133 ASP CA C 51.422 0.3 1 910 133 133 ASP CB C 38.346 0.3 1 911 133 133 ASP N N 119.587 0.3 1 912 134 134 GLY H H 8.213 0.020 1 913 134 134 GLY HA2 H 3.831 0.020 1 914 134 134 GLY HA3 H 3.831 0.020 1 915 134 134 GLY CA C 42.890 0.3 1 916 134 134 GLY N N 108.030 0.3 1 917 135 135 GLN H H 8.109 0.020 1 918 135 135 GLN HA H 4.646 0.020 1 919 135 135 GLN HB2 H 1.769 0.020 1 920 135 135 GLN HB3 H 1.769 0.020 1 921 135 135 GLN CA C 52.499 0.3 1 922 135 135 GLN N N 118.777 0.3 1 923 136 136 VAL H H 8.476 0.020 1 924 136 136 VAL HA H 4.609 0.020 1 925 136 136 VAL HB H 1.878 0.020 1 926 136 136 VAL HG1 H 1.027 0.020 1 927 136 136 VAL HG2 H 1.027 0.020 1 928 136 136 VAL CA C 58.532 0.3 1 929 136 136 VAL CB C 31.326 0.3 1 930 136 136 VAL N N 122.094 0.3 1 931 137 137 ASN H H 8.607 0.020 1 932 137 137 ASN HA H 4.627 0.020 1 933 137 137 ASN HB2 H 2.583 0.020 1 934 137 137 ASN HB3 H 2.583 0.020 1 935 137 137 ASN CA C 49.537 0.3 1 936 137 137 ASN CB C 35.889 0.3 1 937 137 137 ASN N N 123.726 0.3 1 938 138 138 TYR H H 8.275 0.020 1 939 138 138 TYR HA H 4.121 0.020 1 940 138 138 TYR CA C 58.154 0.3 1 941 138 138 TYR CB C 35.260 0.3 1 942 138 138 TYR N N 123.091 0.3 1 943 139 139 GLU H H 8.201 0.020 1 944 139 139 GLU HA H 3.976 0.020 1 945 139 139 GLU HB2 H 1.787 0.020 1 946 139 139 GLU HB3 H 1.787 0.020 1 947 139 139 GLU HG2 H 2.004 0.020 1 948 139 139 GLU HG3 H 2.004 0.020 1 949 139 139 GLU CA C 56.606 0.3 1 950 139 139 GLU CB C 26.501 0.3 1 951 139 139 GLU N N 119.717 0.3 1 952 140 140 GLU H H 7.876 0.020 1 953 140 140 GLU HA H 4.030 0.020 1 954 140 140 GLU HB2 H 1.914 0.020 1 955 140 140 GLU HB3 H 1.914 0.020 1 956 140 140 GLU CA C 55.899 0.3 1 957 140 140 GLU CB C 26.921 0.3 1 958 140 140 GLU N N 117.372 0.3 1 959 141 141 PHE H H 7.973 0.020 1 960 141 141 PHE HA H 3.904 0.020 1 961 141 141 PHE CA C 57.919 0.3 1 962 141 141 PHE CB C 36.519 0.3 1 963 141 141 PHE N N 120.644 0.3 1 964 142 142 VAL H H 8.130 0.020 1 965 142 142 VAL HA H 3.958 0.020 1 966 142 142 VAL HB H 1.733 0.020 1 967 142 142 VAL HG1 H 0.756 0.020 1 968 142 142 VAL HG2 H 0.756 0.020 1 969 142 142 VAL CA C 63.237 0.3 1 970 142 142 VAL CB C 29.260 0.3 1 971 142 142 VAL N N 118.798 0.3 1 972 143 143 GLN H H 7.759 0.020 1 973 143 143 GLN HA H 4.067 0.020 1 974 143 143 GLN HB2 H 1.914 0.020 1 975 143 143 GLN HB3 H 1.914 0.020 1 976 143 143 GLN CA C 55.431 0.3 1 977 143 143 GLN CB C 29.910 0.3 1 978 143 143 GLN N N 119.619 0.3 1 979 144 144 MET H H 7.784 0.020 1 980 144 144 MET HA H 4.139 0.020 1 981 144 144 MET HB2 H 2.022 0.020 1 982 144 144 MET HB3 H 2.022 0.020 1 983 144 144 MET CA C 53.543 0.3 1 984 144 144 MET CB C 28.966 0.3 1 985 144 144 MET N N 116.729 0.3 1 986 145 145 MET H H 7.870 0.020 1 987 145 145 MET HA H 4.229 0.020 1 988 145 145 MET HB2 H 1.896 0.020 1 989 145 145 MET HB3 H 1.896 0.020 1 990 145 145 MET CA C 53.677 0.3 1 991 145 145 MET CB C 29.674 0.3 1 992 145 145 MET N N 117.399 0.3 1 993 146 146 THR H H 7.652 0.020 1 994 146 146 THR HA H 4.248 0.020 1 995 146 146 THR HB H 4.067 0.020 1 996 146 146 THR HG2 H 1.154 0.020 1 997 146 146 THR CA C 59.703 0.3 1 998 146 146 THR CB C 67.041 0.3 1 999 146 146 THR N N 111.380 0.3 1 1000 147 147 ALA H H 7.711 0.020 1 1001 147 147 ALA HA H 4.229 0.020 1 1002 147 147 ALA HB H 1.281 0.020 1 1003 147 147 ALA CA C 49.974 0.3 1 1004 147 147 ALA CB C 16.221 0.3 1 1005 147 147 ALA N N 125.991 0.3 1 1006 148 148 LYS H H 7.662 0.020 1 1007 148 148 LYS HA H 4.139 0.020 1 1008 148 148 LYS CA C 54.889 0.3 1 1009 148 148 LYS N N 125.356 0.3 1 stop_ save_