data_25253 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts of Y99E,N111D mutant CaM with iNOS ; _BMRB_accession_number 25253 _BMRB_flat_file_name bmr25253.str _Entry_type original _Submission_date 2014-09-29 _Accession_date 2014-09-29 _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" 656 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-22 update BMRB 'update entry citation' 2015-09-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18027 'CaM bound to iNOS peptides' stop_ _Original_release_date 2015-09-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift perturbations induced by residue specific mutations of CaM interacting with NOS peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25604396 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piazza Michael . . 2 Dieckmann Thorsten . . 3 Guillemette Guy . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 299 _Page_last 302 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Y99E,N111D CAM-iNOS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CaM $CaM iNOS $iNOS stop_ _System_molecular_weight 18689.109 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGEI SAAELRHVMTDLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 GLN 4 4 LEU 5 5 THR 6 6 GLU 7 7 GLU 8 8 GLN 9 9 ILE 10 10 ALA 11 11 GLU 12 12 PHE 13 13 LYS 14 14 GLU 15 15 ALA 16 16 PHE 17 17 SER 18 18 LEU 19 19 PHE 20 20 ASP 21 21 LYS 22 22 ASP 23 23 GLY 24 24 ASP 25 25 GLY 26 26 THR 27 27 ILE 28 28 THR 29 29 THR 30 30 LYS 31 31 GLU 32 32 LEU 33 33 GLY 34 34 THR 35 35 VAL 36 36 MET 37 37 ARG 38 38 SER 39 39 LEU 40 40 GLY 41 41 GLN 42 42 ASN 43 43 PRO 44 44 THR 45 45 GLU 46 46 ALA 47 47 GLU 48 48 LEU 49 49 GLN 50 50 ASP 51 51 MET 52 52 ILE 53 53 ASN 54 54 GLU 55 55 VAL 56 56 ASP 57 57 ALA 58 58 ASP 59 59 GLY 60 60 ASN 61 61 GLY 62 62 THR 63 63 ILE 64 64 ASP 65 65 PHE 66 66 PRO 67 67 GLU 68 68 PHE 69 69 LEU 70 70 THR 71 71 MET 72 72 MET 73 73 ALA 74 74 ARG 75 75 LYS 76 76 MET 77 77 LYS 78 78 ASP 79 79 THR 80 80 ASP 81 81 SER 82 82 GLU 83 83 GLU 84 84 GLU 85 85 ILE 86 86 ARG 87 87 GLU 88 88 ALA 89 89 PHE 90 90 ARG 91 91 VAL 92 92 PHE 93 93 ASP 94 94 LYS 95 95 ASP 96 96 GLY 97 97 ASN 98 98 GLY 99 99 GLU 100 100 ILE 101 101 SER 102 102 ALA 103 103 ALA 104 104 GLU 105 105 LEU 106 106 ARG 107 107 HIS 108 108 VAL 109 109 MET 110 110 THR 111 111 ASP 112 112 LEU 113 113 GLY 114 114 GLU 115 115 LYS 116 116 LEU 117 117 THR 118 118 ASP 119 119 GLU 120 120 GLU 121 121 VAL 122 122 ASP 123 123 GLU 124 124 MET 125 125 ILE 126 126 ARG 127 127 GLU 128 128 ALA 129 129 ASP 130 130 ILE 131 131 ASP 132 132 GLY 133 133 ASP 134 134 GLY 135 135 GLN 136 136 VAL 137 137 ASN 138 138 TYR 139 139 GLU 140 140 GLU 141 141 PHE 142 142 VAL 143 143 GLN 144 144 MET 145 145 MET 146 146 THR 147 147 ALA 148 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_iNOS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common iNOS _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 17 _Mol_residue_sequence ; LKVLVKAVLFACMLMRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 LYS 3 3 VAL 4 4 LEU 5 5 VAL 6 6 LYS 7 7 ALA 8 8 VAL 9 9 LEU 10 10 PHE 11 11 ALA 12 12 CYS 13 13 MET 14 14 LEU 15 15 MET 16 16 ARG 17 17 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 $CaM 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 $CaM '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 $CaM 1 mM '[U-99% 13C; U-99% 15N]' $iNOS 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.2 mM 'natural abundance' 'calcium chloride' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 6.0 . 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 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 CaM _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP H H 8.596 0.020 1 2 2 2 ASP HA H 4.685 0.020 1 3 2 2 ASP N N 120.326 0.3 1 4 3 3 GLN H H 8.279 0.020 1 5 3 3 GLN HA H 4.345 0.020 1 6 3 3 GLN N N 119.614 0.3 1 7 4 4 LEU H H 7.598 0.020 1 8 4 4 LEU HA H 4.666 0.020 1 9 4 4 LEU N N 120.715 0.3 1 10 5 5 THR H H 8.647 0.020 1 11 5 5 THR HA H 4.403 0.020 1 12 5 5 THR HB H 4.607 0.020 1 13 5 5 THR HG2 H 1.282 0.020 1 14 5 5 THR N N 112.651 0.3 1 15 6 6 GLU H H 8.970 0.020 1 16 6 6 GLU HA H 3.897 0.020 1 17 6 6 GLU HB2 H 1.993 0.020 1 18 6 6 GLU HB3 H 1.993 0.020 1 19 6 6 GLU HG2 H 2.316 0.020 1 20 6 6 GLU HG3 H 2.316 0.020 1 21 6 6 GLU N N 120.228 0.3 1 22 7 7 GLU H H 8.628 0.020 1 23 7 7 GLU HA H 4.046 0.020 1 24 7 7 GLU HB2 H 1.964 0.020 1 25 7 7 GLU HB3 H 1.964 0.020 1 26 7 7 GLU HG2 H 2.316 0.020 1 27 7 7 GLU HG3 H 2.316 0.020 1 28 7 7 GLU N N 119.446 0.3 1 29 8 8 GLN H H 7.587 0.020 1 30 8 8 GLN HA H 3.961 0.020 1 31 8 8 GLN HB2 H 1.901 0.020 1 32 8 8 GLN HB3 H 1.901 0.020 1 33 8 8 GLN HG2 H 2.286 0.020 1 34 8 8 GLN HG3 H 2.286 0.020 1 35 8 8 GLN N N 119.987 0.3 1 36 9 9 ILE H H 8.495 0.020 1 37 9 9 ILE HA H 3.791 0.020 1 38 9 9 ILE HB H 1.889 0.020 1 39 9 9 ILE HG2 H 1.024 0.020 1 40 9 9 ILE HD1 H 0.783 0.020 1 41 9 9 ILE N N 120.186 0.3 1 42 10 10 ALA H H 8.052 0.020 1 43 10 10 ALA HA H 4.046 0.020 1 44 10 10 ALA HB H 1.465 0.020 1 45 10 10 ALA N N 121.495 0.3 1 46 11 11 GLU H H 7.784 0.020 1 47 11 11 GLU HA H 4.017 0.020 1 48 11 11 GLU HB2 H 1.985 0.020 1 49 11 11 GLU HB3 H 1.985 0.020 1 50 11 11 GLU HG2 H 2.514 0.020 1 51 11 11 GLU HG3 H 2.514 0.020 1 52 11 11 GLU N N 118.214 0.3 1 53 12 12 PHE H H 8.299 0.020 1 54 12 12 PHE HA H 4.562 0.020 1 55 12 12 PHE HB2 H 3.460 0.020 1 56 12 12 PHE HB3 H 3.460 0.020 1 57 12 12 PHE N N 117.041 0.3 1 58 13 13 LYS H H 9.023 0.020 1 59 13 13 LYS HA H 3.642 0.020 1 60 13 13 LYS HB2 H 1.759 0.020 1 61 13 13 LYS HB3 H 1.759 0.020 1 62 13 13 LYS HG2 H 1.524 0.020 1 63 13 13 LYS HG3 H 1.524 0.020 1 64 13 13 LYS N N 122.853 0.3 1 65 14 14 GLU H H 7.906 0.020 1 66 14 14 GLU HA H 4.041 0.020 1 67 14 14 GLU HB2 H 2.155 0.020 1 68 14 14 GLU HB3 H 2.155 0.020 1 69 14 14 GLU HG2 H 2.346 0.020 1 70 14 14 GLU HG3 H 2.346 0.020 1 71 14 14 GLU N N 120.280 0.3 1 72 15 15 ALA H H 8.206 0.020 1 73 15 15 ALA HA H 3.959 0.020 1 74 15 15 ALA HB H 1.759 0.020 1 75 15 15 ALA N N 123.678 0.3 1 76 16 16 PHE H H 8.544 0.020 1 77 16 16 PHE HA H 3.301 0.020 1 78 16 16 PHE HB2 H 2.653 0.020 2 79 16 16 PHE HB3 H 2.287 0.020 1 80 16 16 PHE N N 118.838 0.3 1 81 17 17 SER H H 7.965 0.020 1 82 17 17 SER HA H 4.024 0.020 1 83 17 17 SER HB2 H 4.024 0.020 1 84 17 17 SER HB3 H 4.024 0.020 1 85 17 17 SER N N 114.532 0.3 1 86 18 18 LEU H H 7.289 0.020 1 87 18 18 LEU HA H 3.897 0.020 1 88 18 18 LEU HB2 H 1.649 0.020 1 89 18 18 LEU HB3 H 1.649 0.020 1 90 18 18 LEU HG H 1.240 0.020 1 91 18 18 LEU HD1 H 0.687 0.020 1 92 18 18 LEU HD2 H 0.687 0.020 1 93 18 18 LEU N N 120.169 0.3 1 94 19 19 PHE H H 7.093 0.020 1 95 19 19 PHE HA H 4.125 0.020 1 96 19 19 PHE HB2 H 2.683 0.020 1 97 19 19 PHE HB3 H 2.683 0.020 1 98 19 19 PHE N N 112.443 0.3 1 99 20 20 ASP H H 7.547 0.020 1 100 20 20 ASP HA H 4.498 0.020 1 101 20 20 ASP HB2 H 2.274 0.020 1 102 20 20 ASP HB3 H 2.274 0.020 1 103 20 20 ASP N N 117.116 0.3 1 104 21 21 LYS H H 7.617 0.020 1 105 21 21 LYS HA H 3.944 0.020 1 106 21 21 LYS HB2 H 1.803 0.020 1 107 21 21 LYS HB3 H 1.803 0.020 1 108 21 21 LYS HG2 H 1.450 0.020 1 109 21 21 LYS HG3 H 1.450 0.020 1 110 21 21 LYS N N 124.017 0.3 1 111 22 22 ASP H H 7.930 0.020 1 112 22 22 ASP HA H 4.536 0.020 1 113 22 22 ASP HB2 H 2.585 0.020 1 114 22 22 ASP HB3 H 3.023 0.020 2 115 22 22 ASP N N 113.680 0.3 1 116 23 23 GLY H H 7.598 0.020 1 117 23 23 GLY HA2 H 3.833 0.020 1 118 23 23 GLY HA3 H 3.833 0.020 1 119 23 23 GLY N N 108.614 0.3 1 120 24 24 ASP H H 8.417 0.020 1 121 24 24 ASP HA H 4.472 0.020 1 122 24 24 ASP HB2 H 2.995 0.020 1 123 24 24 ASP HB3 H 2.995 0.020 2 124 24 24 ASP N N 120.703 0.3 1 125 25 25 GLY H H 10.444 0.020 1 126 25 25 GLY HA2 H 3.666 0.020 1 127 25 25 GLY HA3 H 4.302 0.020 2 128 25 25 GLY N N 112.393 0.3 1 129 26 26 THR H H 8.120 0.020 1 130 26 26 THR HA H 5.452 0.020 1 131 26 26 THR HG2 H 0.980 0.020 1 132 26 26 THR N N 111.768 0.3 1 133 27 27 ILE H H 9.846 0.020 1 134 27 27 ILE HA H 4.792 0.020 1 135 27 27 ILE HB H 1.700 0.020 1 136 27 27 ILE N N 126.142 0.3 1 137 28 28 THR H H 8.412 0.020 1 138 28 28 THR HA H 4.813 0.020 1 139 28 28 THR HB H 4.693 0.020 1 140 28 28 THR HG2 H 1.230 0.020 1 141 28 28 THR N N 116.292 0.3 1 142 29 29 THR H H 9.163 0.020 1 143 29 29 THR HA H 3.736 0.020 1 144 29 29 THR HB H 4.155 0.020 1 145 29 29 THR HG2 H 1.239 0.020 1 146 29 29 THR N N 112.316 0.3 1 147 30 30 LYS H H 7.575 0.020 1 148 30 30 LYS HA H 4.089 0.020 1 149 30 30 LYS HB2 H 1.805 0.020 1 150 30 30 LYS HB3 H 1.805 0.020 1 151 30 30 LYS HG2 H 1.324 0.020 1 152 30 30 LYS HG3 H 1.324 0.020 1 153 30 30 LYS N N 120.699 0.3 1 154 31 31 GLU H H 7.653 0.020 1 155 31 31 GLU HA H 4.046 0.020 1 156 31 31 GLU HB2 H 1.788 0.020 1 157 31 31 GLU HB3 H 1.788 0.020 1 158 31 31 GLU HG2 H 2.345 0.020 1 159 31 31 GLU HG3 H 2.345 0.020 1 160 31 31 GLU N N 121.230 0.3 1 161 32 32 LEU H H 8.793 0.020 1 162 32 32 LEU HA H 4.238 0.020 1 163 32 32 LEU HB2 H 1.964 0.020 1 164 32 32 LEU HB3 H 1.964 0.020 1 165 32 32 LEU HG H 1.436 0.020 1 166 32 32 LEU N N 120.113 0.3 1 167 33 33 GLY H H 8.797 0.020 1 168 33 33 GLY HA2 H 4.004 0.020 1 169 33 33 GLY HA3 H 3.514 0.020 2 170 33 33 GLY N N 105.542 0.3 1 171 34 34 THR H H 7.861 0.020 1 172 34 34 THR HA H 3.897 0.020 1 173 34 34 THR HB H 4.257 0.020 1 174 34 34 THR HG2 H 1.252 0.020 1 175 34 34 THR N N 117.079 0.3 1 176 35 35 VAL H H 7.338 0.020 1 177 35 35 VAL HA H 3.557 0.020 1 178 35 35 VAL HB H 1.973 0.020 1 179 35 35 VAL HG1 H 0.711 0.020 1 180 35 35 VAL HG2 H 0.423 0.020 1 181 35 35 VAL N N 121.328 0.3 1 182 36 36 MET H H 8.572 0.020 1 183 36 36 MET HA H 3.974 0.020 1 184 36 36 MET HB2 H 1.685 0.020 1 185 36 36 MET HB3 H 1.685 0.020 1 186 36 36 MET HG2 H 2.067 0.020 1 187 36 36 MET HG3 H 2.067 0.020 1 188 36 36 MET N N 117.074 0.3 1 189 37 37 ARG H H 8.369 0.020 1 190 37 37 ARG HA H 4.792 0.020 1 191 37 37 ARG HB2 H 1.847 0.020 1 192 37 37 ARG HB3 H 1.847 0.020 1 193 37 37 ARG HG2 H 2.008 0.020 1 194 37 37 ARG HG3 H 2.008 0.020 1 195 37 37 ARG N N 118.190 0.3 1 196 38 38 SER H H 7.923 0.020 1 197 38 38 SER HA H 4.209 0.020 1 198 38 38 SER HB2 H 4.089 0.020 1 199 38 38 SER HB3 H 4.089 0.020 1 200 38 38 SER N N 117.968 0.3 1 201 39 39 LEU H H 7.414 0.020 1 202 39 39 LEU HA H 4.196 0.020 1 203 39 39 LEU HB2 H 1.745 0.020 1 204 39 39 LEU HB3 H 1.745 0.020 1 205 39 39 LEU HG H 1.673 0.020 1 206 39 39 LEU HD1 H 0.627 0.020 1 207 39 39 LEU HD2 H 0.627 0.020 1 208 39 39 LEU N N 117.716 0.3 1 209 40 40 GLY H H 7.706 0.020 1 210 40 40 GLY HA2 H 3.727 0.020 1 211 40 40 GLY HA3 H 3.727 0.020 2 212 40 40 GLY N N 106.394 0.3 1 213 41 41 GLN H H 7.887 0.020 1 214 41 41 GLN HA H 4.389 0.020 1 215 41 41 GLN HB2 H 1.589 0.020 1 216 41 41 GLN HB3 H 1.589 0.020 1 217 41 41 GLN HG2 H 2.118 0.020 1 218 41 41 GLN HG3 H 2.118 0.020 1 219 41 41 GLN N N 118.053 0.3 1 220 42 42 ASN H H 8.640 0.020 1 221 42 42 ASN HA H 5.133 0.020 1 222 42 42 ASN HB2 H 2.419 0.020 1 223 42 42 ASN HB3 H 2.741 0.020 2 224 42 42 ASN N N 115.831 0.3 1 225 44 44 THR H H 8.770 0.020 1 226 44 44 THR HA H 4.360 0.020 1 227 44 44 THR HB H 4.726 0.020 1 228 44 44 THR HG2 H 1.282 0.020 1 229 44 44 THR N N 112.903 0.3 1 230 45 45 GLU H H 8.769 0.020 1 231 45 45 GLU HA H 3.961 0.020 1 232 45 45 GLU HB2 H 2.008 0.020 1 233 45 45 GLU HB3 H 2.008 0.020 1 234 45 45 GLU HG2 H 2.301 0.020 1 235 45 45 GLU HG3 H 2.301 0.020 1 236 45 45 GLU N N 120.256 0.3 1 237 46 46 ALA H H 8.231 0.020 1 238 46 46 ALA HA H 4.089 0.020 1 239 46 46 ALA HB H 1.336 0.020 1 240 46 46 ALA N N 120.661 0.3 1 241 47 47 GLU H H 7.648 0.020 1 242 47 47 GLU HA H 3.969 0.020 1 243 47 47 GLU HB2 H 1.889 0.020 1 244 47 47 GLU HB3 H 1.889 0.020 1 245 47 47 GLU HG2 H 2.310 0.020 1 246 47 47 GLU HG3 H 2.310 0.020 1 247 47 47 GLU N N 118.577 0.3 1 248 48 48 LEU H H 8.347 0.020 1 249 48 48 LEU HA H 4.196 0.020 1 250 48 48 LEU HB2 H 1.613 0.020 1 251 48 48 LEU HB3 H 1.613 0.020 1 252 48 48 LEU HG H 1.673 0.020 1 253 48 48 LEU HD1 H 1.180 0.020 1 254 48 48 LEU HD2 H 0.819 0.020 1 255 48 48 LEU N N 120.102 0.3 1 256 49 49 GLN H H 7.993 0.020 1 257 49 49 GLN HA H 3.983 0.020 1 258 49 49 GLN N N 118.060 0.3 1 259 50 50 ASP H H 7.870 0.020 1 260 50 50 ASP HA H 4.209 0.020 1 261 50 50 ASP HB2 H 2.695 0.020 1 262 50 50 ASP HB3 H 2.695 0.020 1 263 50 50 ASP N N 119.027 0.3 1 264 51 51 MET H H 7.906 0.020 1 265 51 51 MET HA H 4.046 0.020 1 266 51 51 MET HB2 H 1.769 0.020 1 267 51 51 MET HB3 H 1.769 0.020 1 268 51 51 MET HG2 H 1.432 0.020 1 269 51 51 MET HG3 H 1.432 0.020 1 270 51 51 MET N N 120.127 0.3 1 271 52 52 ILE H H 7.809 0.020 1 272 52 52 ILE HA H 3.488 0.020 1 273 52 52 ILE HB H 2.009 0.020 1 274 52 52 ILE HG12 H 0.771 0.020 1 275 52 52 ILE HG13 H 0.771 0.020 1 276 52 52 ILE HG2 H 1.228 0.020 1 277 52 52 ILE HD1 H 0.675 0.020 1 278 52 52 ILE N N 116.828 0.3 1 279 53 53 ASN H H 8.303 0.020 1 280 53 53 ASN HA H 4.600 0.020 1 281 53 53 ASN HB2 H 2.903 0.020 1 282 53 53 ASN HB3 H 2.903 0.020 1 283 53 53 ASN N N 117.324 0.3 1 284 54 54 GLU H H 7.495 0.020 1 285 54 54 GLU HA H 4.005 0.020 1 286 54 54 GLU HB2 H 2.058 0.020 1 287 54 54 GLU HB3 H 2.058 0.020 1 288 54 54 GLU HG2 H 2.322 0.020 1 289 54 54 GLU HG3 H 2.322 0.020 1 290 54 54 GLU N N 116.850 0.3 1 291 55 55 VAL H H 7.266 0.020 1 292 55 55 VAL HA H 4.089 0.020 1 293 55 55 VAL HB H 2.021 0.020 1 294 55 55 VAL HG1 H 1.024 0.020 1 295 55 55 VAL HG2 H 1.024 0.020 1 296 55 55 VAL N N 114.505 0.3 1 297 56 56 ASP H H 8.017 0.020 1 298 56 56 ASP HA H 4.472 0.020 1 299 56 56 ASP HB2 H 2.683 0.020 1 300 56 56 ASP HB3 H 2.683 0.020 2 301 56 56 ASP N N 119.568 0.3 1 302 57 57 ALA H H 8.225 0.020 1 303 57 57 ALA HA H 4.209 0.020 1 304 57 57 ALA HB H 1.465 0.020 1 305 57 57 ALA N N 131.372 0.3 1 306 58 58 ASP H H 8.239 0.020 1 307 58 58 ASP HA H 4.564 0.020 1 308 58 58 ASP HB2 H 2.976 0.020 1 309 58 58 ASP HB3 H 2.976 0.020 2 310 58 58 ASP N N 114.238 0.3 1 311 59 59 GLY H H 7.615 0.020 1 312 59 59 GLY HA2 H 3.833 0.020 1 313 59 59 GLY HA3 H 3.833 0.020 1 314 59 59 GLY N N 108.616 0.3 1 315 60 60 ASN H H 8.193 0.020 1 316 60 60 ASN HA H 4.579 0.020 1 317 60 60 ASN HB2 H 2.622 0.020 1 318 60 60 ASN HB3 H 3.260 0.020 2 319 60 60 ASN N N 118.664 0.3 1 320 61 61 GLY H H 10.347 0.020 1 321 61 61 GLY HA2 H 4.259 0.020 1 322 61 61 GLY HA3 H 4.259 0.020 2 323 61 61 GLY N N 112.638 0.3 1 324 62 62 THR H H 7.591 0.020 1 325 62 62 THR HA H 4.771 0.020 1 326 62 62 THR HB H 4.693 0.020 1 327 62 62 THR HG2 H 1.099 0.020 1 328 62 62 THR N N 108.140 0.3 1 329 63 63 ILE H H 8.552 0.020 1 330 63 63 ILE HA H 4.913 0.020 1 331 63 63 ILE HB H 1.979 0.020 1 332 63 63 ILE HG2 H 1.128 0.020 1 333 63 63 ILE HD1 H 0.746 0.020 1 334 63 63 ILE N N 122.617 0.3 1 335 64 64 ASP H H 9.118 0.020 1 336 64 64 ASP HA H 5.426 0.020 1 337 64 64 ASP HB2 H 2.874 0.020 1 338 64 64 ASP HB3 H 2.874 0.020 1 339 64 64 ASP N N 128.589 0.3 1 340 65 65 PHE H H 8.866 0.020 1 341 65 65 PHE HA H 3.666 0.020 1 342 65 65 PHE HB2 H 1.803 0.020 1 343 65 65 PHE HB3 H 1.803 0.020 1 344 65 65 PHE N N 118.902 0.3 1 345 67 67 GLU H H 7.602 0.020 1 346 67 67 GLU HA H 4.259 0.020 1 347 67 67 GLU HB2 H 2.033 0.020 1 348 67 67 GLU HB3 H 2.033 0.020 1 349 67 67 GLU HG2 H 2.370 0.020 1 350 67 67 GLU HG3 H 2.370 0.020 1 351 67 67 GLU N N 118.591 0.3 1 352 68 68 PHE H H 8.157 0.020 1 353 68 68 PHE HA H 3.768 0.020 1 354 68 68 PHE HB2 H 3.372 0.020 1 355 68 68 PHE HB3 H 3.372 0.020 1 356 68 68 PHE N N 123.063 0.3 1 357 69 69 LEU H H 8.746 0.020 1 358 69 69 LEU HA H 3.131 0.020 1 359 69 69 LEU N N 119.516 0.3 1 360 70 70 THR H H 7.992 0.020 1 361 70 70 THR HA H 3.642 0.020 1 362 70 70 THR HB H 4.024 0.020 1 363 70 70 THR HG2 H 1.130 0.020 1 364 70 70 THR N N 113.666 0.3 1 365 71 71 MET H H 7.230 0.020 1 366 71 71 MET HA H 4.046 0.020 1 367 71 71 MET HB2 H 1.901 0.020 1 368 71 71 MET HB3 H 1.901 0.020 1 369 71 71 MET HG2 H 2.118 0.020 1 370 71 71 MET HG3 H 2.118 0.020 1 371 71 71 MET N N 119.457 0.3 1 372 72 72 MET H H 7.834 0.020 1 373 72 72 MET HA H 3.969 0.020 1 374 72 72 MET HB2 H 1.877 0.020 1 375 72 72 MET HB3 H 1.877 0.020 1 376 72 72 MET HG2 H 2.154 0.020 1 377 72 72 MET HG3 H 2.154 0.020 1 378 72 72 MET N N 116.203 0.3 1 379 73 73 ALA H H 8.421 0.020 1 380 73 73 ALA HA H 3.919 0.020 1 381 73 73 ALA HB H 1.240 0.020 1 382 73 73 ALA N N 119.949 0.3 1 383 74 74 ARG H H 7.370 0.020 1 384 74 74 ARG HA H 4.032 0.020 1 385 74 74 ARG HB2 H 1.865 0.020 1 386 74 74 ARG HB3 H 1.865 0.020 1 387 74 74 ARG HG2 H 1.649 0.020 1 388 74 74 ARG HG3 H 1.649 0.020 1 389 74 74 ARG N N 116.307 0.3 1 390 75 75 LYS H H 7.863 0.020 1 391 75 75 LYS HA H 4.329 0.020 1 392 75 75 LYS N N 120.043 0.3 1 393 76 76 MET H H 8.075 0.020 1 394 76 76 MET HA H 4.302 0.020 1 395 76 76 MET HB2 H 2.100 0.020 1 396 76 76 MET HB3 H 2.100 0.020 1 397 76 76 MET HG2 H 2.788 0.020 1 398 76 76 MET HG3 H 2.788 0.020 1 399 76 76 MET N N 116.940 0.3 1 400 77 77 LYS H H 7.370 0.020 1 401 77 77 LYS HA H 4.355 0.020 1 402 77 77 LYS HB2 H 1.469 0.020 1 403 77 77 LYS HB3 H 1.469 0.020 1 404 77 77 LYS HG2 H 1.240 0.020 1 405 77 77 LYS HG3 H 1.240 0.020 1 406 77 77 LYS N N 116.565 0.3 1 407 78 78 ASP H H 8.258 0.020 1 408 78 78 ASP HA H 4.605 0.020 1 409 78 78 ASP HB2 H 2.331 0.020 1 410 78 78 ASP HB3 H 2.331 0.020 1 411 78 78 ASP N N 123.077 0.3 1 412 79 79 THR H H 8.448 0.020 1 413 79 79 THR HA H 4.174 0.020 1 414 79 79 THR HB H 4.663 0.020 1 415 79 79 THR HG2 H 1.274 0.020 1 416 79 79 THR N N 114.285 0.3 1 417 80 80 ASP H H 8.341 0.020 1 418 80 80 ASP HA H 4.762 0.020 1 419 80 80 ASP HB2 H 2.731 0.020 1 420 80 80 ASP HB3 H 2.731 0.020 1 421 80 80 ASP N N 120.760 0.3 1 422 81 81 SER H H 7.899 0.020 1 423 81 81 SER HA H 4.321 0.020 1 424 81 81 SER HB2 H 4.024 0.020 1 425 81 81 SER HB3 H 4.024 0.020 1 426 81 81 SER N N 115.676 0.3 1 427 82 82 GLU H H 8.306 0.020 1 428 82 82 GLU HA H 4.047 0.020 1 429 82 82 GLU HB2 H 2.052 0.020 1 430 82 82 GLU HB3 H 2.052 0.020 1 431 82 82 GLU HG2 H 2.272 0.020 1 432 82 82 GLU HG3 H 2.272 0.020 1 433 82 82 GLU N N 122.016 0.3 1 434 83 83 GLU H H 8.020 0.020 1 435 83 83 GLU HA H 3.919 0.020 1 436 83 83 GLU N N 118.018 0.3 1 437 84 84 GLU H H 8.222 0.020 1 438 84 84 GLU HA H 4.161 0.020 1 439 84 84 GLU HB2 H 1.396 0.020 1 440 84 84 GLU HB3 H 1.396 0.020 1 441 84 84 GLU HG2 H 1.865 0.020 1 442 84 84 GLU HG3 H 1.865 0.020 1 443 84 84 GLU N N 118.594 0.3 1 444 85 85 ILE H H 7.858 0.020 1 445 85 85 ILE HA H 3.849 0.020 1 446 85 85 ILE HB H 1.853 0.020 1 447 85 85 ILE HG12 H 1.661 0.020 1 448 85 85 ILE HG13 H 1.661 0.020 1 449 85 85 ILE HD1 H 0.723 0.020 1 450 85 85 ILE N N 119.119 0.3 1 451 86 86 ARG H H 8.295 0.020 1 452 86 86 ARG HA H 4.053 0.020 1 453 86 86 ARG HB2 H 1.781 0.020 1 454 86 86 ARG HB3 H 1.781 0.020 1 455 86 86 ARG HG2 H 1.396 0.020 1 456 86 86 ARG HG3 H 1.396 0.020 1 457 86 86 ARG N N 120.605 0.3 1 458 87 87 GLU H H 7.899 0.020 1 459 87 87 GLU HA H 3.909 0.020 1 460 87 87 GLU HB2 H 2.125 0.020 1 461 87 87 GLU HB3 H 2.125 0.020 1 462 87 87 GLU HG2 H 2.301 0.020 1 463 87 87 GLU HG3 H 2.301 0.020 1 464 87 87 GLU N N 119.503 0.3 1 465 88 88 ALA H H 8.356 0.020 1 466 88 88 ALA HA H 4.165 0.020 1 467 88 88 ALA HB H 1.729 0.020 1 468 88 88 ALA N N 122.323 0.3 1 469 89 89 PHE H H 8.542 0.020 1 470 89 89 PHE HA H 3.270 0.020 1 471 89 89 PHE HB2 H 2.668 0.020 2 472 89 89 PHE HB3 H 2.301 0.020 1 473 89 89 PHE N N 119.005 0.3 1 474 90 90 ARG H H 7.910 0.020 1 475 90 90 ARG HA H 3.740 0.020 1 476 90 90 ARG HB2 H 1.889 0.020 1 477 90 90 ARG HB3 H 1.889 0.020 1 478 90 90 ARG HG2 H 1.685 0.020 1 479 90 90 ARG HG3 H 1.685 0.020 1 480 90 90 ARG N N 117.149 0.3 1 481 91 91 VAL H H 7.330 0.020 1 482 91 91 VAL HA H 3.356 0.020 1 483 91 91 VAL HB H 2.154 0.020 1 484 91 91 VAL HG1 H 0.868 0.020 1 485 91 91 VAL HG2 H 0.423 0.020 1 486 91 91 VAL N N 118.456 0.3 1 487 92 92 PHE H H 6.748 0.020 1 488 92 92 PHE HA H 3.957 0.020 1 489 92 92 PHE HB2 H 2.634 0.020 1 490 92 92 PHE HB3 H 2.634 0.020 1 491 92 92 PHE N N 112.806 0.3 1 492 93 93 ASP H H 7.945 0.020 1 493 93 93 ASP HA H 4.558 0.020 1 494 93 93 ASP HB2 H 2.115 0.020 1 495 93 93 ASP HB3 H 2.616 0.020 2 496 93 93 ASP N N 116.493 0.3 1 497 94 94 LYS H H 7.769 0.020 1 498 94 94 LYS HA H 3.856 0.020 1 499 94 94 LYS HB2 H 1.744 0.020 1 500 94 94 LYS HB3 H 1.744 0.020 1 501 94 94 LYS HG2 H 1.348 0.020 1 502 94 94 LYS HG3 H 1.348 0.020 1 503 94 94 LYS N N 124.188 0.3 1 504 95 95 ASP H H 8.133 0.020 1 505 95 95 ASP HA H 4.508 0.020 1 506 95 95 ASP HB2 H 3.007 0.020 1 507 95 95 ASP HB3 H 3.007 0.020 2 508 95 95 ASP N N 113.847 0.3 1 509 96 96 GLY H H 7.645 0.020 1 510 96 96 GLY HA2 H 4.252 0.020 1 511 96 96 GLY HA3 H 4.252 0.020 1 512 96 96 GLY N N 108.775 0.3 1 513 97 97 ASN H H 8.278 0.020 1 514 97 97 ASN HA H 4.664 0.020 1 515 97 97 ASN N N 119.457 0.3 1 516 98 98 GLY H H 10.587 0.020 1 517 98 98 GLY HA2 H 3.636 0.020 1 518 98 98 GLY HA3 H 4.259 0.020 2 519 98 98 GLY N N 112.949 0.3 1 520 99 99 GLU H H 7.447 0.020 1 521 99 99 GLU HA H 4.942 0.020 1 522 99 99 GLU HB2 H 1.586 0.020 1 523 99 99 GLU HG3 H 2.118 0.020 1 524 99 99 GLU N N 116.565 0.3 1 525 100 100 ILE H H 9.856 0.020 1 526 100 100 ILE HA H 4.558 0.020 1 527 100 100 ILE HB H 1.773 0.020 1 528 100 100 ILE HG2 H 0.790 0.020 1 529 100 100 ILE N N 127.273 0.3 1 530 101 101 SER H H 8.944 0.020 1 531 101 101 SER HA H 4.813 0.020 1 532 101 101 SER HB2 H 3.915 0.020 1 533 101 101 SER HB3 H 3.915 0.020 1 534 101 101 SER N N 123.267 0.3 1 535 102 102 ALA H H 9.278 0.020 1 536 102 102 ALA HA H 3.897 0.020 1 537 102 102 ALA HB H 1.436 0.020 1 538 102 102 ALA N N 122.805 0.3 1 539 103 103 ALA H H 8.093 0.020 1 540 103 103 ALA HA H 3.885 0.020 1 541 103 103 ALA HB H 1.180 0.020 1 542 103 103 ALA N N 117.991 0.3 1 543 104 104 GLU H H 7.901 0.020 1 544 104 104 GLU HA H 3.940 0.020 1 545 104 104 GLU HB2 H 1.781 0.020 1 546 104 104 GLU HB3 H 1.781 0.020 1 547 104 104 GLU HG2 H 2.118 0.020 1 548 104 104 GLU HG3 H 2.118 0.020 1 549 104 104 GLU N N 119.736 0.3 1 550 105 105 LEU H H 8.377 0.020 1 551 105 105 LEU HA H 4.173 0.020 1 552 105 105 LEU HB2 H 1.925 0.020 1 553 105 105 LEU HB3 H 1.925 0.020 1 554 105 105 LEU HG H 1.408 0.020 1 555 105 105 LEU HD1 H 0.952 0.020 1 556 105 105 LEU N N 120.746 0.3 1 557 106 106 ARG H H 8.914 0.020 1 558 106 106 ARG HA H 3.724 0.020 1 559 106 106 ARG HB2 H 1.935 0.020 1 560 106 106 ARG HB3 H 1.935 0.020 1 561 106 106 ARG HG2 H 1.450 0.020 1 562 106 106 ARG N N 118.469 0.3 1 563 107 107 HIS H H 8.094 0.020 1 564 107 107 HIS HA H 4.305 0.020 1 565 107 107 HIS HB2 H 3.404 0.020 1 566 107 107 HIS HB3 H 3.404 0.020 1 567 107 107 HIS N N 118.940 0.3 1 568 108 108 VAL H H 7.776 0.020 1 569 108 108 VAL HA H 3.380 0.020 1 570 108 108 VAL HB H 1.481 0.020 1 571 108 108 VAL HG1 H 0.615 0.020 1 572 108 108 VAL HG2 H 0.615 0.020 1 573 108 108 VAL N N 117.624 0.3 1 574 109 109 MET H H 8.078 0.020 1 575 109 109 MET HA H 4.196 0.020 1 576 109 109 MET HB2 H 2.006 0.020 1 577 109 109 MET HB3 H 2.006 0.020 1 578 109 109 MET HG2 H 2.491 0.020 1 579 109 109 MET HG3 H 2.491 0.020 1 580 109 109 MET N N 115.355 0.3 1 581 110 110 THR H H 8.646 0.020 1 582 110 110 THR HA H 3.988 0.020 1 583 110 110 THR HB H 4.297 0.020 1 584 110 110 THR HG2 H 1.172 0.020 1 585 110 110 THR N N 116.934 0.3 1 586 111 111 ASP H H 8.371 0.020 1 587 111 111 ASP HA H 4.399 0.020 1 588 111 111 ASP HB2 H 2.918 0.020 1 589 111 111 ASP HB3 H 2.918 0.020 1 590 111 111 ASP N N 126.414 0.3 1 591 112 112 LEU H H 7.740 0.020 1 592 112 112 LEU HA H 4.173 0.020 1 593 112 112 LEU HB2 H 1.877 0.020 1 594 112 112 LEU HB3 H 1.877 0.020 1 595 112 112 LEU HG H 1.637 0.020 1 596 112 112 LEU HD1 H 0.699 0.020 1 597 112 112 LEU HD2 H 0.699 0.020 1 598 112 112 LEU N N 118.812 0.3 1 599 113 113 GLY H H 7.951 0.020 1 600 113 113 GLY HA2 H 4.217 0.020 1 601 113 113 GLY HA3 H 4.217 0.020 2 602 113 113 GLY N N 107.595 0.3 1 603 114 114 GLU H H 7.997 0.020 1 604 114 114 GLU HA H 3.776 0.020 1 605 114 114 GLU HB2 H 1.913 0.020 1 606 114 114 GLU HB3 H 1.913 0.020 1 607 114 114 GLU HG2 H 2.070 0.020 1 608 114 114 GLU HG3 H 2.070 0.020 1 609 114 114 GLU N N 120.265 0.3 1 610 115 115 LYS H H 8.464 0.020 1 611 115 115 LYS HA H 4.366 0.020 1 612 115 115 LYS HB2 H 1.641 0.020 1 613 115 115 LYS HB3 H 1.641 0.020 1 614 115 115 LYS HG2 H 1.260 0.020 1 615 115 115 LYS HG3 H 1.260 0.020 1 616 115 115 LYS N N 123.622 0.3 1 617 116 116 LEU H H 8.092 0.020 1 618 116 116 LEU HA H 4.751 0.020 1 619 116 116 LEU HB2 H 1.480 0.020 1 620 116 116 LEU HB3 H 1.480 0.020 1 621 116 116 LEU HG H 1.553 0.020 1 622 116 116 LEU HD1 H 0.776 0.020 1 623 116 116 LEU HD2 H 0.776 0.020 1 624 116 116 LEU N N 124.962 0.3 1 625 117 117 THR H H 8.965 0.020 1 626 117 117 THR HA H 4.435 0.020 1 627 117 117 THR HB H 4.726 0.020 1 628 117 117 THR HG2 H 1.250 0.020 1 629 117 117 THR N N 113.140 0.3 1 630 118 118 ASP H H 8.830 0.020 1 631 118 118 ASP HA H 4.179 0.020 1 632 118 118 ASP HB2 H 2.595 0.020 1 633 118 118 ASP HB3 H 2.595 0.020 1 634 118 118 ASP N N 120.745 0.3 1 635 119 119 GLU H H 8.604 0.020 1 636 119 119 GLU HA H 4.068 0.020 1 637 119 119 GLU HB2 H 1.964 0.020 1 638 119 119 GLU HB3 H 1.964 0.020 1 639 119 119 GLU HG2 H 2.316 0.020 1 640 119 119 GLU HG3 H 2.316 0.020 1 641 119 119 GLU N N 118.999 0.3 1 642 121 121 VAL H H 7.961 0.020 1 643 121 121 VAL HA H 3.620 0.020 1 644 121 121 VAL HB H 2.178 0.020 1 645 121 121 VAL HG1 H 0.964 0.020 1 646 121 121 VAL HG2 H 0.964 0.020 1 647 121 121 VAL N N 120.225 0.3 1 648 122 122 ASP H H 7.985 0.020 1 649 122 122 ASP HA H 4.341 0.020 1 650 122 122 ASP HB2 H 2.695 0.020 1 651 122 122 ASP HB3 H 2.695 0.020 1 652 122 122 ASP N N 119.975 0.3 1 653 123 123 GLU H H 8.049 0.020 1 654 123 123 GLU HA H 3.945 0.020 1 655 123 123 GLU HB2 H 2.021 0.020 1 656 123 123 GLU HB3 H 2.021 0.020 1 657 123 123 GLU HG2 H 2.274 0.020 1 658 123 123 GLU HG3 H 2.274 0.020 1 659 123 123 GLU N N 119.554 0.3 1 660 124 124 MET H H 7.725 0.020 1 661 124 124 MET HA H 3.849 0.020 1 662 124 124 MET HB2 H 1.901 0.020 1 663 124 124 MET HB3 H 1.901 0.020 1 664 124 124 MET HG2 H 2.430 0.020 1 665 124 124 MET HG3 H 2.430 0.020 1 666 124 124 MET N N 119.025 0.3 1 667 125 125 ILE H H 7.776 0.020 1 668 125 125 ILE HA H 3.407 0.020 1 669 125 125 ILE HB H 2.058 0.020 1 670 125 125 ILE HG12 H 0.639 0.020 1 671 125 125 ILE HG13 H 0.639 0.020 1 672 125 125 ILE HG2 H 1.180 0.020 1 673 125 125 ILE HD1 H 0.603 0.020 1 674 125 125 ILE N N 117.431 0.3 1 675 126 126 ARG H H 8.049 0.020 1 676 126 126 ARG HA H 3.704 0.020 1 677 126 126 ARG HB2 H 2.045 0.020 1 678 126 126 ARG HB3 H 2.045 0.020 1 679 126 126 ARG N N 118.591 0.3 1 680 127 127 GLU H H 7.412 0.020 1 681 127 127 GLU HA H 3.915 0.020 1 682 127 127 GLU HB2 H 1.865 0.020 1 683 127 127 GLU HB3 H 1.865 0.020 1 684 127 127 GLU HG2 H 2.142 0.020 1 685 127 127 GLU HG3 H 2.142 0.020 1 686 127 127 GLU N N 116.166 0.3 1 687 128 128 ALA H H 7.168 0.020 1 688 128 128 ALA HA H 4.558 0.020 1 689 128 128 ALA HB H 1.336 0.020 1 690 128 128 ALA N N 116.836 0.3 1 691 129 129 ASP H H 7.661 0.020 1 692 129 129 ASP HA H 4.387 0.020 1 693 129 129 ASP HB2 H 2.310 0.020 1 694 129 129 ASP HB3 H 2.647 0.020 2 695 129 129 ASP N N 117.725 0.3 1 696 130 130 ILE H H 8.314 0.020 1 697 130 130 ILE HA H 3.871 0.020 1 698 130 130 ILE HB H 1.935 0.020 1 699 130 130 ILE HG12 H 0.820 0.020 1 700 130 130 ILE HG13 H 0.820 0.020 1 701 130 130 ILE HG2 H 1.612 0.020 1 702 130 130 ILE N N 128.275 0.3 1 703 131 131 ASP H H 8.331 0.020 1 704 131 131 ASP HA H 4.458 0.020 1 705 131 131 ASP HB2 H 2.595 0.020 1 706 131 131 ASP HB3 H 2.595 0.020 1 707 131 131 ASP N N 116.646 0.3 1 708 132 132 GLY H H 7.587 0.020 1 709 132 132 GLY HA2 H 3.842 0.020 1 710 132 132 GLY HA3 H 3.842 0.020 1 711 132 132 GLY N N 108.275 0.3 1 712 133 133 ASP H H 8.331 0.020 1 713 133 133 ASP HA H 4.426 0.020 1 714 133 133 ASP HB2 H 2.454 0.020 1 715 133 133 ASP HB3 H 2.454 0.020 1 716 133 133 ASP N N 120.427 0.3 1 717 134 134 GLY H H 10.150 0.020 1 718 134 134 GLY HA2 H 3.343 0.020 1 719 134 134 GLY HA3 H 4.005 0.020 2 720 134 134 GLY N N 112.494 0.3 1 721 135 135 GLN H H 7.822 0.020 1 722 135 135 GLN HA H 4.918 0.020 1 723 135 135 GLN HB2 H 1.773 0.020 1 724 135 135 GLN HB3 H 1.773 0.020 1 725 135 135 GLN HG2 H 1.891 0.020 1 726 135 135 GLN HG3 H 1.891 0.020 1 727 135 135 GLN N N 116.033 0.3 1 728 136 136 VAL H H 8.888 0.020 1 729 136 136 VAL HA H 5.015 0.020 1 730 136 136 VAL HB H 2.096 0.020 1 731 136 136 VAL HG1 H 1.113 0.020 1 732 136 136 VAL HG2 H 0.776 0.020 1 733 136 136 VAL N N 124.308 0.3 1 734 137 137 ASN H H 9.381 0.020 1 735 137 137 ASN HA H 5.324 0.020 1 736 137 137 ASN HB2 H 3.284 0.020 1 737 137 137 ASN HB3 H 3.284 0.020 1 738 137 137 ASN N N 127.502 0.3 1 739 138 138 TYR H H 8.082 0.020 1 740 138 138 TYR HA H 4.414 0.020 1 741 138 138 TYR N N 120.057 0.3 1 742 139 139 GLU H H 8.029 0.020 1 743 139 139 GLU HA H 3.812 0.020 1 744 139 139 GLU HB2 H 2.081 0.020 1 745 139 139 GLU HB3 H 2.081 0.020 1 746 139 139 GLU HG2 H 2.331 0.020 1 747 139 139 GLU HG3 H 2.331 0.020 1 748 139 139 GLU N N 118.147 0.3 1 749 140 140 GLU H H 8.739 0.020 1 750 140 140 GLU HA H 3.855 0.020 1 751 140 140 GLU HB2 H 2.081 0.020 1 752 140 140 GLU HB3 H 2.081 0.020 1 753 140 140 GLU HG2 H 2.345 0.020 1 754 140 140 GLU HG3 H 2.345 0.020 1 755 140 140 GLU N N 120.005 0.3 1 756 141 141 PHE H H 8.582 0.020 1 757 141 141 PHE HA H 3.812 0.020 1 758 141 141 PHE HB2 H 3.020 0.020 1 759 141 141 PHE HB3 H 3.358 0.020 2 760 141 141 PHE N N 123.762 0.3 1 761 142 142 VAL H H 8.601 0.020 1 762 142 142 VAL HA H 3.237 0.020 1 763 142 142 VAL HB H 1.759 0.020 1 764 142 142 VAL HG1 H 0.776 0.020 1 765 142 142 VAL HG2 H 0.512 0.020 1 766 142 142 VAL N N 118.506 0.3 1 767 143 143 GLN H H 7.848 0.020 1 768 143 143 GLN HA H 3.812 0.020 1 769 143 143 GLN HB2 H 2.070 0.020 1 770 143 143 GLN HB3 H 2.070 0.020 1 771 143 143 GLN HG2 H 2.322 0.020 1 772 143 143 GLN HG3 H 2.322 0.020 1 773 143 143 GLN N N 119.260 0.3 1 774 144 144 MET H H 7.444 0.020 1 775 144 144 MET HA H 4.053 0.020 1 776 144 144 MET HB2 H 1.565 0.020 1 777 144 144 MET HB3 H 1.565 0.020 1 778 144 144 MET HG2 H 1.565 0.020 1 779 144 144 MET HG3 H 1.565 0.020 1 780 144 144 MET N N 116.781 0.3 1 781 145 145 MET H H 7.569 0.020 1 782 145 145 MET HA H 4.149 0.020 1 783 145 145 MET HB2 H 1.889 0.020 1 784 145 145 MET HB3 H 1.889 0.020 1 785 145 145 MET N N 114.826 0.3 1 786 146 146 THR H H 7.650 0.020 1 787 146 146 THR HA H 4.274 0.020 1 788 146 146 THR HG2 H 1.099 0.020 1 789 146 146 THR N N 108.642 0.3 1 790 147 147 ALA H H 7.689 0.020 1 791 147 147 ALA HA H 4.267 0.020 1 792 147 147 ALA HB H 1.362 0.020 1 793 147 147 ALA N N 126.536 0.3 1 794 148 148 LYS H H 7.884 0.020 1 795 148 148 LYS HA H 4.077 0.020 1 796 148 148 LYS HB2 H 1.685 0.020 1 797 148 148 LYS HB3 H 1.685 0.020 1 798 148 148 LYS HG2 H 1.333 0.020 1 799 148 148 LYS HG3 H 1.333 0.020 1 800 148 148 LYS N N 125.902 0.3 1 stop_ save_