data_30195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the calcium deficient mutant calmodulin CaM1234 ; _BMRB_accession_number 30195 _BMRB_flat_file_name bmr30195.str _Entry_type original _Submission_date 2016-10-19 _Accession_date 2016-10-19 _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 M. . . 2 Dieckmann T. . . 3 Guillemette J. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 604 "13C chemical shifts" 266 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-12 update BMRB 'update entry citation' 2017-09-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30196 'Solution structure of the CaM34 with the iNOS CaM binding domain peptide' stop_ _Original_release_date 2016-11-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Consequences of Calmodulin EF Hand Mutations. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28121131 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piazza Michael . . 2 Taiakina Valentina . . 3 Dieckmann Thorsten . . 4 Guillemette 'J Guy' G. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 7 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 944 _Page_last 956 _Year 2017 _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 entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass 16545.311 _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_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 ALA 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 ALA 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 ALA 94 94 LYS 95 95 ASP 96 96 GLY 97 97 ASN 98 98 GLY 99 99 TYR 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 ASN 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 ALA 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'CALM1, CALM, CAM, CAM1, CALM2, CAM2, CAMB, CALM3, CALML2, CAM3, CAMC, CAMIII' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100 mM potassium chloride, 1 mM [U-99% 13C; U-99% 15N] CaM1234, 0.2 mM sodium azide, 0.2 mM EDTA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' EDTA 0.2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_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_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 150 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 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 1.287 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 HA H 3.388 0.020 1 361 52 52 ILE HB H 1.859 0.020 1 362 52 52 ILE HG2 H 0.813 0.020 1 363 52 52 ILE HD1 H 0.728 0.020 1 364 52 52 ILE CA C 62.463 0.3 1 365 52 52 ILE CB C 35.181 0.3 1 366 52 52 ILE N N 118.575 0.3 1 367 53 53 ASN H H 8.230 0.020 1 368 53 53 ASN HA H 4.356 0.020 1 369 53 53 ASN HB2 H 2.821 0.020 1 370 53 53 ASN HB3 H 2.821 0.020 1 371 53 53 ASN CA C 52.600 0.3 1 372 53 53 ASN CB C 35.260 0.3 1 373 53 53 ASN N N 117.456 0.3 1 374 54 54 GLU H H 7.656 0.020 1 375 54 54 GLU HA H 4.103 0.020 1 376 54 54 GLU HB2 H 2.011 0.020 1 377 54 54 GLU HB3 H 2.011 0.020 1 378 54 54 GLU HG2 H 2.163 0.020 1 379 54 54 GLU HG3 H 2.163 0.020 1 380 54 54 GLU CA C 55.630 0.3 1 381 54 54 GLU CB C 27.235 0.3 1 382 54 54 GLU N N 117.344 0.3 1 383 55 55 VAL H H 7.460 0.020 1 384 55 55 VAL HA H 4.187 0.020 1 385 55 55 VAL HB H 2.095 0.020 1 386 55 55 VAL HG1 H 0.880 0.020 2 387 55 55 VAL HG2 H 0.745 0.020 2 388 55 55 VAL CA C 59.905 0.3 1 389 55 55 VAL CB C 29.989 0.3 1 390 55 55 VAL N N 113.904 0.3 1 391 56 56 ALA H H 8.202 0.020 1 392 56 56 ALA HA H 4.238 0.020 1 393 56 56 ALA HB H 1.319 0.020 1 394 56 56 ALA CA C 49.570 0.3 1 395 56 56 ALA CB C 16.300 0.3 1 396 56 56 ALA N N 124.057 0.3 1 397 57 57 ALA H H 8.152 0.020 1 398 57 57 ALA HA H 4.187 0.020 1 399 57 57 ALA HB H 1.353 0.020 1 400 57 57 ALA CA C 51.220 0.3 1 401 57 57 ALA CB C 16.143 0.3 1 402 57 57 ALA N N 123.284 0.3 1 403 58 58 ASP H H 8.239 0.020 1 404 58 58 ASP HA H 4.677 0.020 1 405 58 58 ASP HB2 H 2.652 0.020 1 406 58 58 ASP HB3 H 2.652 0.020 1 407 58 58 ASP CA C 51.258 0.3 1 408 58 58 ASP CB C 38.097 0.3 1 409 58 58 ASP N N 116.241 0.3 1 410 59 59 GLY H H 7.986 0.020 1 411 59 59 GLY HA2 H 3.901 0.020 1 412 59 59 GLY HA3 H 3.901 0.020 1 413 59 59 GLY CA C 43.151 0.3 1 414 59 59 GLY N N 107.441 0.3 1 415 60 60 ASN H H 8.341 0.020 1 416 60 60 ASN HA H 4.677 0.020 1 417 60 60 ASN HB2 H 2.821 0.020 1 418 60 60 ASN HB3 H 2.821 0.020 1 419 60 60 ASN CA C 50.345 0.3 1 420 60 60 ASN CB C 35.974 0.3 1 421 60 60 ASN N N 118.036 0.3 1 422 61 61 GLY H H 8.451 0.020 1 423 61 61 GLY HA2 H 4.002 0.020 1 424 61 61 GLY HA3 H 4.002 0.020 1 425 61 61 GLY CA C 43.099 0.3 1 426 61 61 GLY N N 107.713 0.3 1 427 62 62 THR H H 7.696 0.020 1 428 62 62 THR HA H 5.115 0.020 1 429 62 62 THR HB H 4.069 0.020 1 430 62 62 THR HG2 H 0.998 0.020 1 431 62 62 THR CA C 57.414 0.3 1 432 62 62 THR CB C 69.599 0.3 1 433 62 62 THR N N 111.076 0.3 1 434 63 63 ILE H H 8.978 0.020 1 435 63 63 ILE HA H 4.575 0.020 1 436 63 63 ILE HB H 1.791 0.020 1 437 63 63 ILE HG2 H 1.100 0.020 1 438 63 63 ILE HD1 H 0.897 0.020 1 439 63 63 ILE CA C 57.515 0.3 1 440 63 63 ILE CB C 38.722 0.3 1 441 63 63 ILE N N 120.045 0.3 1 442 64 64 ASP H H 8.420 0.020 1 443 64 64 ASP HA H 5.183 0.020 1 444 64 64 ASP HB2 H 2.551 0.020 1 445 64 64 ASP HB3 H 2.551 0.020 1 446 64 64 ASP CA C 48.998 0.3 1 447 64 64 ASP CB C 39.102 0.3 1 448 64 64 ASP N N 124.941 0.3 1 449 65 65 PHE H H 8.920 0.020 1 450 65 65 PHE HA H 3.715 0.020 1 451 65 65 PHE HB2 H 1.876 0.020 1 452 65 65 PHE HB3 H 1.876 0.020 1 453 65 65 PHE CA C 60.107 0.3 1 454 65 65 PHE N N 118.092 0.3 1 455 67 67 GLU H H 8.027 0.020 1 456 67 67 GLU HA H 3.868 0.020 1 457 67 67 GLU HB2 H 1.859 0.020 1 458 67 67 GLU HB3 H 1.859 0.020 1 459 67 67 GLU HG2 H 2.276 0.020 1 460 67 67 GLU HG3 H 2.276 0.020 1 461 67 67 GLU CA C 56.438 0.3 1 462 67 67 GLU CB C 26.527 0.3 1 463 67 67 GLU N N 117.856 0.3 1 464 68 68 PHE H H 8.464 0.020 1 465 68 68 PHE HA H 3.976 0.020 1 466 68 68 PHE HB2 H 2.999 0.020 1 467 68 68 PHE HB3 H 2.999 0.020 1 468 68 68 PHE CA C 58.525 0.3 1 469 68 68 PHE CB C 36.676 0.3 1 470 68 68 PHE N N 122.207 0.3 1 471 69 69 LEU H H 8.404 0.020 1 472 69 69 LEU HA H 3.154 0.020 1 473 69 69 LEU HB2 H 1.299 0.020 1 474 69 69 LEU HB3 H 1.299 0.020 1 475 69 69 LEU HD1 H 0.647 0.020 2 476 69 69 LEU HD2 H 0.828 0.020 2 477 69 69 LEU CA C 54.990 0.3 1 478 69 69 LEU CB C 38.171 0.3 1 479 69 69 LEU N N 118.368 0.3 1 480 70 70 THR H H 7.646 0.020 1 481 70 70 THR HA H 3.741 0.020 1 482 70 70 THR HB H 3.994 0.020 1 483 70 70 THR HG2 H 1.063 0.020 1 484 70 70 THR CA C 63.911 0.3 1 485 70 70 THR CB C 65.526 0.3 1 486 70 70 THR N N 115.827 0.3 1 487 71 71 MET H H 7.795 0.020 1 488 71 71 MET HA H 3.994 0.020 1 489 71 71 MET HB2 H 1.787 0.020 1 490 71 71 MET HB3 H 1.787 0.020 1 491 71 71 MET HG2 H 2.058 0.020 1 492 71 71 MET HG3 H 2.058 0.020 1 493 71 71 MET CA C 56.741 0.3 1 494 71 71 MET CB C 29.596 0.3 1 495 71 71 MET N N 120.865 0.3 1 496 72 72 MET H H 7.968 0.020 1 497 72 72 MET HA H 4.049 0.020 1 498 72 72 MET HB2 H 1.787 0.020 1 499 72 72 MET HB3 H 1.787 0.020 1 500 72 72 MET HG2 H 2.312 0.020 1 501 72 72 MET HG3 H 2.312 0.020 1 502 72 72 MET CA C 53.172 0.3 1 503 72 72 MET CB C 28.551 0.3 1 504 72 72 MET N N 117.111 0.3 1 505 73 73 ALA H H 8.240 0.020 1 506 73 73 ALA HA H 4.049 0.020 1 507 73 73 ALA HB H 1.281 0.020 1 508 73 73 ALA CA C 52.061 0.3 1 509 73 73 ALA CB C 15.120 0.3 1 510 73 73 ALA N N 121.186 0.3 1 511 74 74 ARG H H 7.408 0.020 1 512 74 74 ARG HA H 3.886 0.020 1 513 74 74 ARG HB2 H 1.751 0.020 1 514 74 74 ARG HB3 H 1.751 0.020 1 515 74 74 ARG HG2 H 1.896 0.020 1 516 74 74 ARG HG3 H 1.896 0.020 1 517 74 74 ARG CA C 55.798 0.3 1 518 74 74 ARG CB C 27.235 0.3 1 519 74 74 ARG N N 116.472 0.3 1 520 75 75 LYS H H 7.617 0.020 1 521 75 75 LYS HA H 4.139 0.020 1 522 75 75 LYS HB2 H 1.715 0.020 1 523 75 75 LYS HB3 H 1.715 0.020 1 524 75 75 LYS CA C 53.947 0.3 1 525 75 75 LYS CB C 28.966 0.3 1 526 75 75 LYS N N 118.285 0.3 1 527 76 76 MET H H 7.878 0.020 1 528 76 76 MET HA H 4.157 0.020 1 529 76 76 MET HB2 H 1.950 0.020 1 530 76 76 MET HB3 H 1.950 0.020 1 531 76 76 MET CA C 53.677 0.3 1 532 76 76 MET CB C 29.910 0.3 1 533 76 76 MET N N 117.498 0.3 1 534 77 77 LYS H H 7.642 0.020 1 535 77 77 LYS HA H 4.248 0.020 1 536 77 77 LYS HB2 H 1.896 0.020 1 537 77 77 LYS HB3 H 1.896 0.020 1 538 77 77 LYS CA C 54.216 0.3 1 539 77 77 LYS CB C 29.989 0.3 1 540 77 77 LYS N N 120.321 0.3 1 541 78 78 ASP H H 8.219 0.020 1 542 78 78 ASP HA H 4.646 0.020 1 543 78 78 ASP HB2 H 2.692 0.020 1 544 78 78 ASP HB3 H 2.692 0.020 1 545 78 78 ASP CA C 52.061 0.3 1 546 78 78 ASP CB C 38.171 0.3 1 547 78 78 ASP N N 121.295 0.3 1 548 79 79 THR H H 8.039 0.020 1 549 79 79 THR HA H 4.193 0.020 1 550 79 79 THR HB H 4.338 0.020 1 551 79 79 THR HG2 H 1.154 0.020 1 552 79 79 THR CA C 59.770 0.3 1 553 79 79 THR CB C 66.965 0.3 1 554 79 79 THR N N 114.252 0.3 1 555 80 80 ASP H H 8.359 0.020 1 556 80 80 ASP HA H 4.664 0.020 1 557 80 80 ASP HB2 H 2.619 0.020 1 558 80 80 ASP HB3 H 2.619 0.020 1 559 80 80 ASP CA C 52.061 0.3 1 560 80 80 ASP CB C 38.327 0.3 1 561 80 80 ASP N N 122.925 0.3 1 562 81 81 SER H H 8.329 0.020 1 563 81 81 SER HA H 4.302 0.020 1 564 81 81 SER HB2 H 3.741 0.020 1 565 81 81 SER HB3 H 3.741 0.020 1 566 81 81 SER CA C 56.842 0.3 1 567 81 81 SER CB C 60.907 0.3 1 568 81 81 SER N N 116.628 0.3 1 569 82 82 GLU H H 8.353 0.020 1 570 82 82 GLU HA H 4.049 0.020 1 571 82 82 GLU HB2 H 1.841 0.020 1 572 82 82 GLU HB3 H 1.841 0.020 1 573 82 82 GLU HG2 H 2.131 0.020 1 574 82 82 GLU HG3 H 2.131 0.020 1 575 82 82 GLU CA C 55.529 0.3 1 576 82 82 GLU CB C 26.921 0.3 1 577 82 82 GLU N N 121.876 0.3 1 578 83 83 GLU H H 8.129 0.020 1 579 83 83 GLU HA H 3.994 0.020 1 580 83 83 GLU HB2 H 1.805 0.020 1 581 83 83 GLU HB3 H 1.805 0.020 1 582 83 83 GLU HG2 H 2.058 0.020 1 583 83 83 GLU HG3 H 2.058 0.020 1 584 83 83 GLU CA C 55.773 0.3 1 585 83 83 GLU CB C 26.527 0.3 1 586 83 83 GLU N N 119.886 0.3 1 587 84 84 GLU H H 7.900 0.020 1 588 84 84 GLU HA H 3.976 0.020 1 589 84 84 GLU HB2 H 1.859 0.020 1 590 84 84 GLU HB3 H 1.859 0.020 1 591 84 84 GLU CA C 55.865 0.3 1 592 84 84 GLU CB C 26.921 0.3 1 593 84 84 GLU N N 118.973 0.3 1 594 85 85 ILE H H 7.970 0.020 1 595 85 85 ILE HA H 3.759 0.020 1 596 85 85 ILE HB H 1.914 0.020 1 597 85 85 ILE HG2 H 0.919 0.020 1 598 85 85 ILE HD1 H 0.702 0.020 1 599 85 85 ILE CA C 60.881 0.3 1 600 85 85 ILE CB C 36.125 0.3 1 601 85 85 ILE N N 120.870 0.3 1 602 86 86 ARG H H 8.179 0.020 1 603 86 86 ARG HA H 4.030 0.020 1 604 86 86 ARG CA C 56.370 0.3 1 605 86 86 ARG CB C 29.832 0.3 1 606 86 86 ARG N N 121.318 0.3 1 607 87 87 GLU H H 8.265 0.020 1 608 87 87 GLU HA H 3.940 0.020 1 609 87 87 GLU HB2 H 1.823 0.020 1 610 87 87 GLU HB3 H 1.823 0.020 1 611 87 87 GLU HG2 H 2.058 0.020 1 612 87 87 GLU HG3 H 2.058 0.020 1 613 87 87 GLU CA C 55.360 0.3 1 614 87 87 GLU CB C 26.685 0.3 1 615 87 87 GLU N N 119.274 0.3 1 616 88 88 ALA H H 7.857 0.020 1 617 88 88 ALA HA H 4.012 0.020 1 618 88 88 ALA HB H 1.552 0.020 1 619 88 88 ALA CA C 51.523 0.3 1 620 88 88 ALA CB C 15.592 0.3 1 621 88 88 ALA N N 122.158 0.3 1 622 89 89 PHE H H 7.882 0.020 1 623 89 89 PHE HA H 2.981 0.020 1 624 89 89 PHE HB2 H 2.782 0.020 1 625 89 89 PHE HB3 H 2.782 0.020 1 626 89 89 PHE CA C 57.097 0.3 1 627 89 89 PHE N N 115.965 0.3 1 628 91 91 VAL H H 7.924 0.020 1 629 91 91 VAL HA H 3.506 0.020 1 630 91 91 VAL HB H 1.841 0.020 1 631 91 91 VAL HG1 H 0.846 0.020 1 632 91 91 VAL HG2 H 0.846 0.020 1 633 91 91 VAL CA C 62.548 0.3 1 634 91 91 VAL N N 119.084 0.3 1 635 92 92 PHE H H 6.854 0.020 1 636 92 92 PHE HA H 4.266 0.020 1 637 92 92 PHE HB2 H 2.728 0.020 1 638 92 92 PHE HB3 H 2.728 0.020 1 639 92 92 PHE CA C 55.836 0.3 1 640 92 92 PHE CB C 36.833 0.3 1 641 92 92 PHE N N 112.485 0.3 1 642 93 93 ALA H H 7.973 0.020 1 643 93 93 ALA HA H 4.266 0.020 1 644 93 93 ALA HB H 1.299 0.020 1 645 93 93 ALA CA C 49.772 0.3 1 646 93 93 ALA CB C 16.483 0.3 1 647 93 93 ALA N N 122.815 0.3 1 648 94 94 LYS H H 7.811 0.020 1 649 94 94 LYS CA C 54.855 0.3 1 650 94 94 LYS CB C 29.832 0.3 1 651 94 94 LYS N N 125.896 0.3 1 652 95 95 ASP H H 8.266 0.020 1 653 95 95 ASP HA H 4.664 0.020 1 654 95 95 ASP HB2 H 2.710 0.020 1 655 95 95 ASP HB3 H 2.710 0.020 1 656 95 95 ASP CA C 51.826 0.3 1 657 95 95 ASP CB C 38.159 0.3 1 658 95 95 ASP N N 118.967 0.3 1 659 96 96 GLY H H 8.113 0.020 1 660 96 96 GLY HA2 H 3.868 0.020 1 661 96 96 GLY HA3 H 3.868 0.020 1 662 96 96 GLY CA C 43.047 0.3 1 663 96 96 GLY N N 107.633 0.3 1 664 97 97 ASN H H 8.235 0.020 1 665 97 97 ASN HA H 4.627 0.020 1 666 97 97 ASN HB2 H 2.782 0.020 1 667 97 97 ASN HB3 H 2.782 0.020 1 668 97 97 ASN CA C 50.547 0.3 1 669 97 97 ASN CB C 36.099 0.3 1 670 97 97 ASN N N 117.733 0.3 1 671 98 98 GLY H H 8.312 0.020 1 672 98 98 GLY HA2 H 3.886 0.020 1 673 98 98 GLY HA3 H 3.886 0.020 1 674 98 98 GLY CA C 42.681 0.3 1 675 98 98 GLY N N 107.446 0.3 1 676 99 99 TYR H H 7.855 0.020 1 677 99 99 TYR HA H 4.030 0.020 1 678 99 99 TYR HB2 H 2.646 0.020 1 679 99 99 TYR HB3 H 2.646 0.020 1 680 99 99 TYR CA C 56.909 0.3 1 681 99 99 TYR N N 118.748 0.3 1 682 101 101 SER H H 8.529 0.020 1 683 101 101 SER HA H 3.976 0.020 1 684 101 101 SER HB2 H 3.669 0.020 1 685 101 101 SER HB3 H 3.669 0.020 1 686 101 101 SER CA C 54.923 0.3 1 687 101 101 SER CB C 62.166 0.3 1 688 101 101 SER N N 119.086 0.3 1 689 102 102 ALA H H 8.680 0.020 1 690 102 102 ALA HA H 3.940 0.020 1 691 102 102 ALA HB H 1.299 0.020 1 692 102 102 ALA CA C 52.465 0.3 1 693 102 102 ALA CB C 15.435 0.3 1 694 102 102 ALA N N 124.831 0.3 1 695 103 103 ALA H H 8.222 0.020 1 696 103 103 ALA HA H 3.994 0.020 1 697 103 103 ALA HB H 1.281 0.020 1 698 103 103 ALA CA C 51.927 0.3 1 699 103 103 ALA CB C 15.513 0.3 1 700 103 103 ALA N N 119.005 0.3 1 701 104 104 GLU H H 7.735 0.020 1 702 104 104 GLU HA H 4.012 0.020 1 703 104 104 GLU CA C 55.495 0.3 1 704 104 104 GLU CB C 26.763 0.3 1 705 104 104 GLU N N 118.601 0.3 1 706 105 105 LEU H H 8.088 0.020 1 707 105 105 LEU HA H 4.012 0.020 1 708 105 105 LEU HB2 H 1.769 0.020 1 709 105 105 LEU HB3 H 1.769 0.020 1 710 105 105 LEU HG H 1.299 0.020 1 711 105 105 LEU HD1 H 0.629 0.020 1 712 105 105 LEU HD2 H 0.629 0.020 1 713 105 105 LEU CA C 54.923 0.3 1 714 105 105 LEU CB C 38.879 0.3 1 715 105 105 LEU N N 120.659 0.3 1 716 106 106 ARG H H 8.025 0.020 1 717 106 106 ARG HA H 3.922 0.020 1 718 106 106 ARG HB2 H 1.751 0.020 1 719 106 106 ARG HB3 H 1.751 0.020 1 720 106 106 ARG CA C 56.539 0.3 1 721 106 106 ARG CB C 27.157 0.3 1 722 106 106 ARG N N 117.594 0.3 1 723 107 107 HIS H H 7.680 0.020 1 724 107 107 HIS HA H 4.229 0.020 1 725 107 107 HIS HB2 H 1.950 0.020 1 726 107 107 HIS HB3 H 1.950 0.020 1 727 107 107 HIS CA C 55.596 0.3 1 728 107 107 HIS CB C 26.527 0.3 1 729 107 107 HIS N N 117.689 0.3 1 730 108 108 VAL H H 7.929 0.020 1 731 108 108 VAL HA H 3.994 0.020 1 732 108 108 VAL HB H 2.058 0.020 1 733 108 108 VAL HG1 H 0.792 0.020 1 734 108 108 VAL CA C 62.497 0.3 1 735 108 108 VAL CB C 29.202 0.3 1 736 108 108 VAL N N 118.922 0.3 1 737 109 109 MET H H 8.142 0.020 1 738 109 109 MET HA H 4.664 0.020 1 739 109 109 MET HB2 H 1.751 0.020 1 740 109 109 MET HB3 H 1.751 0.020 1 741 109 109 MET HG2 H 2.131 0.020 1 742 109 109 MET HG3 H 2.131 0.020 1 743 109 109 MET CA C 54.485 0.3 1 744 109 109 MET CB C 29.674 0.3 1 745 109 109 MET N N 117.291 0.3 1 746 110 110 THR H H 7.914 0.020 1 747 110 110 THR HA H 4.103 0.020 1 748 110 110 THR HB H 4.229 0.020 1 749 110 110 THR CA C 61.521 0.3 1 750 110 110 THR CB C 66.503 0.3 1 751 110 110 THR N N 112.374 0.3 1 752 111 111 ASN H H 7.906 0.020 1 753 111 111 ASN HA H 4.682 0.020 1 754 111 111 ASN HB2 H 2.746 0.020 1 755 111 111 ASN HB3 H 2.746 0.020 1 756 111 111 ASN CA C 51.691 0.3 1 757 111 111 ASN CB C 36.047 0.3 1 758 111 111 ASN N N 119.669 0.3 1 759 112 112 LEU H H 7.764 0.020 1 760 112 112 LEU HA H 4.139 0.020 1 761 112 112 LEU HB2 H 1.660 0.020 1 762 112 112 LEU HB3 H 1.660 0.020 1 763 112 112 LEU HD1 H 0.683 0.020 1 764 112 112 LEU CA C 52.768 0.3 1 765 112 112 LEU CB C 39.720 0.3 1 766 112 112 LEU N N 119.868 0.3 1 767 113 113 GLY H H 8.168 0.020 1 768 113 113 GLY HA2 H 3.849 0.020 1 769 113 113 GLY HA3 H 3.849 0.020 1 770 113 113 GLY CA C 43.204 0.3 1 771 113 113 GLY N N 107.803 0.3 1 772 114 114 GLU H H 8.018 0.020 1 773 114 114 GLU HA H 4.175 0.020 1 774 114 114 GLU HB2 H 1.751 0.020 1 775 114 114 GLU HB3 H 1.751 0.020 1 776 114 114 GLU HG2 H 1.968 0.020 1 777 114 114 GLU HG3 H 1.968 0.020 1 778 114 114 GLU CA C 53.711 0.3 1 779 114 114 GLU CB C 27.157 0.3 1 780 114 114 GLU N N 119.894 0.3 1 781 115 115 LYS H H 8.238 0.020 1 782 115 115 LYS HA H 4.193 0.020 1 783 115 115 LYS HB2 H 1.805 0.020 1 784 115 115 LYS HB3 H 1.805 0.020 1 785 115 115 LYS CA C 53.812 0.3 1 786 115 115 LYS CB C 29.674 0.3 1 787 115 115 LYS N N 120.422 0.3 1 788 116 116 LEU H H 7.843 0.020 1 789 116 116 LEU HA H 4.627 0.020 1 790 116 116 LEU HB2 H 1.516 0.020 1 791 116 116 LEU HB3 H 1.516 0.020 1 792 116 116 LEU HD1 H 0.647 0.020 1 793 116 116 LEU HD2 H 0.647 0.020 1 794 116 116 LEU CA C 51.523 0.3 1 795 116 116 LEU CB C 41.318 0.3 1 796 116 116 LEU N N 122.019 0.3 1 797 117 117 THR H H 8.805 0.020 1 798 117 117 THR HA H 4.447 0.020 1 799 117 117 THR HB H 4.646 0.020 1 800 117 117 THR HG2 H 1.190 0.020 1 801 117 117 THR CA C 58.154 0.3 1 802 117 117 THR CB C 68.224 0.3 1 803 117 117 THR N N 113.495 0.3 1 804 118 118 ASP H H 8.706 0.020 1 805 118 118 ASP HA H 4.193 0.020 1 806 118 118 ASP HB2 H 2.475 0.020 1 807 118 118 ASP HB3 H 2.475 0.020 1 808 118 118 ASP CA C 54.653 0.3 1 809 118 118 ASP CB C 37.305 0.3 1 810 118 118 ASP N N 120.936 0.3 1 811 119 119 GLU H H 8.494 0.020 1 812 119 119 GLU HA H 4.067 0.020 1 813 119 119 GLU HB2 H 1.805 0.020 1 814 119 119 GLU HB3 H 1.805 0.020 1 815 119 119 GLU CA C 56.741 0.3 1 816 119 119 GLU CB C 26.449 0.3 1 817 119 119 GLU N N 118.257 0.3 1 818 120 120 GLU H H 7.781 0.020 1 819 120 120 GLU HA H 4.121 0.020 1 820 120 120 GLU HB2 H 1.841 0.020 1 821 120 120 GLU HB3 H 1.841 0.020 1 822 120 120 GLU CA C 56.000 0.3 1 823 120 120 GLU CB C 27.471 0.3 1 824 120 120 GLU N N 120.294 0.3 1 825 121 121 VAL H H 8.122 0.020 1 826 121 121 VAL HA H 3.831 0.020 1 827 121 121 VAL HB H 2.040 0.020 1 828 121 121 VAL HG1 H 0.883 0.020 1 829 121 121 VAL CA C 63.675 0.3 1 830 121 121 VAL CB C 27.235 0.3 1 831 121 121 VAL N N 120.729 0.3 1 832 122 122 ASP H H 8.248 0.020 1 833 122 122 ASP HA H 4.211 0.020 1 834 122 122 ASP HB2 H 2.619 0.020 1 835 122 122 ASP HB3 H 2.619 0.020 1 836 122 122 ASP CA C 54.524 0.3 1 837 122 122 ASP CB C 42.771 0.3 1 838 122 122 ASP N N 119.726 0.3 1 839 123 123 GLU H H 8.222 0.020 1 840 123 123 GLU HA H 4.049 0.020 1 841 123 123 GLU HB2 H 1.878 0.020 1 842 123 123 GLU HB3 H 1.878 0.020 1 843 123 123 GLU CA C 56.620 0.3 1 844 123 123 GLU CB C 26.580 0.3 1 845 123 123 GLU N N 119.915 0.3 1 846 124 124 MET H H 7.878 0.020 1 847 124 124 MET HA H 3.886 0.020 1 848 124 124 MET HB2 H 2.131 0.020 1 849 124 124 MET HB3 H 2.131 0.020 1 850 124 124 MET CA C 56.130 0.3 1 851 124 124 MET CB C 30.461 0.3 1 852 124 124 MET N N 119.080 0.3 1 853 125 125 ILE H H 8.169 0.020 1 854 125 125 ILE HA H 3.795 0.020 1 855 125 125 ILE HB H 1.733 0.020 1 856 125 125 ILE HG2 H 0.828 0.020 1 857 125 125 ILE HD1 H 0.774 0.020 1 858 125 125 ILE CA C 61.958 0.3 1 859 125 125 ILE CB C 34.842 0.3 1 860 125 125 ILE N N 119.157 0.3 1 861 126 126 ARG H H 7.904 0.020 1 862 126 126 ARG HA H 4.067 0.020 1 863 126 126 ARG HB2 H 2.022 0.020 1 864 126 126 ARG HB3 H 2.022 0.020 1 865 126 126 ARG CA C 56.202 0.3 1 866 126 126 ARG CB C 27.629 0.3 1 867 126 126 ARG N N 119.956 0.3 1 868 127 127 GLU H H 8.024 0.020 1 869 127 127 GLU HA H 4.012 0.020 1 870 127 127 GLU HB2 H 1.932 0.020 1 871 127 127 GLU HB3 H 1.932 0.020 1 872 127 127 GLU CA C 54.990 0.3 1 873 127 127 GLU CB C 26.763 0.3 1 874 127 127 GLU N N 118.102 0.3 1 875 128 128 ALA H H 7.689 0.020 1 876 128 128 ALA HA H 4.175 0.020 1 877 128 128 ALA HB H 1.353 0.020 1 878 128 128 ALA CA C 50.176 0.3 1 879 128 128 ALA CB C 16.379 0.3 1 880 128 128 ALA N N 121.388 0.3 1 881 129 129 ALA H H 8.006 0.020 1 882 129 129 ALA HA H 4.103 0.020 1 883 129 129 ALA HB H 1.461 0.020 1 884 129 129 ALA CA C 49.907 0.3 1 885 129 129 ALA CB C 15.435 0.3 1 886 129 129 ALA N N 121.132 0.3 1 887 130 130 ILE H H 7.774 0.020 1 888 130 130 ILE HA H 4.211 0.020 1 889 130 130 ILE HB H 1.823 0.020 1 890 130 130 ILE HG12 H 1.208 0.020 1 891 130 130 ILE HG13 H 1.208 0.020 1 892 130 130 ILE HD1 H 0.810 0.020 1 893 130 130 ILE CA C 58.693 0.3 1 894 130 130 ILE CB C 35.968 0.3 1 895 130 130 ILE N N 118.856 0.3 1 896 131 131 ASP H H 8.345 0.020 1 897 131 131 ASP HA H 4.646 0.020 1 898 131 131 ASP HB2 H 2.674 0.020 1 899 131 131 ASP HB3 H 2.674 0.020 1 900 131 131 ASP CA C 51.388 0.3 1 901 131 131 ASP CB C 37.384 0.3 1 902 131 131 ASP N N 123.284 0.3 1 903 132 132 GLY H H 8.229 0.020 1 904 132 132 GLY HA2 H 3.813 0.020 1 905 132 132 GLY HA3 H 3.813 0.020 1 906 132 132 GLY CA C 43.309 0.3 1 907 132 132 GLY N N 108.046 0.3 1 908 133 133 ASP H H 8.190 0.020 1 909 133 133 ASP HA H 4.682 0.020 1 910 133 133 ASP HB2 H 2.493 0.020 1 911 133 133 ASP HB3 H 2.493 0.020 1 912 133 133 ASP CA C 51.422 0.3 1 913 133 133 ASP CB C 38.346 0.3 1 914 133 133 ASP N N 119.587 0.3 1 915 134 134 GLY H H 8.213 0.020 1 916 134 134 GLY HA2 H 3.831 0.020 1 917 134 134 GLY HA3 H 3.831 0.020 1 918 134 134 GLY CA C 42.890 0.3 1 919 134 134 GLY N N 108.030 0.3 1 920 135 135 GLN H H 8.109 0.020 1 921 135 135 GLN HA H 4.646 0.020 1 922 135 135 GLN HB2 H 1.769 0.020 1 923 135 135 GLN HB3 H 1.769 0.020 1 924 135 135 GLN CA C 52.499 0.3 1 925 135 135 GLN N N 118.777 0.3 1 926 136 136 VAL H H 8.476 0.020 1 927 136 136 VAL HA H 4.609 0.020 1 928 136 136 VAL HB H 1.878 0.020 1 929 136 136 VAL HG1 H 1.027 0.020 1 930 136 136 VAL HG2 H 1.027 0.020 1 931 136 136 VAL CA C 58.532 0.3 1 932 136 136 VAL CB C 31.326 0.3 1 933 136 136 VAL N N 122.094 0.3 1 934 137 137 ASN H H 8.607 0.020 1 935 137 137 ASN HA H 4.627 0.020 1 936 137 137 ASN HB2 H 2.583 0.020 1 937 137 137 ASN HB3 H 2.583 0.020 1 938 137 137 ASN CA C 49.537 0.3 1 939 137 137 ASN CB C 35.889 0.3 1 940 137 137 ASN N N 123.726 0.3 1 941 138 138 TYR H H 8.275 0.020 1 942 138 138 TYR HA H 4.121 0.020 1 943 138 138 TYR CA C 58.154 0.3 1 944 138 138 TYR CB C 35.260 0.3 1 945 138 138 TYR N N 123.091 0.3 1 946 139 139 GLU H H 8.201 0.020 1 947 139 139 GLU HA H 3.976 0.020 1 948 139 139 GLU HB2 H 1.787 0.020 1 949 139 139 GLU HB3 H 1.787 0.020 1 950 139 139 GLU HG2 H 2.004 0.020 1 951 139 139 GLU HG3 H 2.004 0.020 1 952 139 139 GLU CA C 56.606 0.3 1 953 139 139 GLU CB C 26.501 0.3 1 954 139 139 GLU N N 119.717 0.3 1 955 140 140 GLU H H 7.876 0.020 1 956 140 140 GLU HA H 4.030 0.020 1 957 140 140 GLU HB2 H 1.914 0.020 1 958 140 140 GLU HB3 H 1.914 0.020 1 959 140 140 GLU CA C 55.899 0.3 1 960 140 140 GLU CB C 26.921 0.3 1 961 140 140 GLU N N 117.372 0.3 1 962 141 141 PHE H H 7.973 0.020 1 963 141 141 PHE HA H 3.904 0.020 1 964 141 141 PHE CA C 57.919 0.3 1 965 141 141 PHE CB C 36.519 0.3 1 966 141 141 PHE N N 120.644 0.3 1 967 142 142 VAL H H 8.130 0.020 1 968 142 142 VAL HA H 3.958 0.020 1 969 142 142 VAL HB H 1.733 0.020 1 970 142 142 VAL HG1 H 0.756 0.020 1 971 142 142 VAL HG2 H 0.756 0.020 1 972 142 142 VAL CA C 63.237 0.3 1 973 142 142 VAL CB C 29.260 0.3 1 974 142 142 VAL N N 118.798 0.3 1 975 143 143 GLN H H 7.759 0.020 1 976 143 143 GLN HA H 4.067 0.020 1 977 143 143 GLN HB2 H 1.914 0.020 1 978 143 143 GLN HB3 H 1.914 0.020 1 979 143 143 GLN CA C 55.431 0.3 1 980 143 143 GLN CB C 29.910 0.3 1 981 143 143 GLN N N 119.619 0.3 1 982 144 144 MET H H 7.784 0.020 1 983 144 144 MET HA H 4.139 0.020 1 984 144 144 MET HB2 H 2.022 0.020 1 985 144 144 MET HB3 H 2.022 0.020 1 986 144 144 MET CA C 53.543 0.3 1 987 144 144 MET CB C 28.966 0.3 1 988 144 144 MET N N 116.729 0.3 1 989 145 145 MET H H 7.870 0.020 1 990 145 145 MET HA H 4.229 0.020 1 991 145 145 MET HB2 H 1.896 0.020 1 992 145 145 MET HB3 H 1.896 0.020 1 993 145 145 MET CA C 53.677 0.3 1 994 145 145 MET CB C 29.674 0.3 1 995 145 145 MET N N 117.399 0.3 1 996 146 146 THR H H 7.652 0.020 1 997 146 146 THR HA H 4.248 0.020 1 998 146 146 THR HB H 4.067 0.020 1 999 146 146 THR HG2 H 1.154 0.020 1 1000 146 146 THR CA C 59.703 0.3 1 1001 146 146 THR CB C 67.041 0.3 1 1002 146 146 THR N N 111.380 0.3 1 1003 147 147 ALA H H 7.711 0.020 1 1004 147 147 ALA HA H 4.229 0.020 1 1005 147 147 ALA HB H 1.424 0.020 1 1006 147 147 ALA CA C 49.974 0.3 1 1007 147 147 ALA CB C 16.221 0.3 1 1008 147 147 ALA N N 125.991 0.3 1 1009 148 148 LYS H H 7.662 0.020 1 1010 148 148 LYS HA H 4.139 0.020 1 1011 148 148 LYS CA C 54.889 0.3 1 1012 148 148 LYS N N 125.356 0.3 1 stop_ save_