data_25757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of a human calmodulin / rat connexion-36 peptide hybrid ; _BMRB_accession_number 25757 _BMRB_flat_file_name bmr25757.str _Entry_type original _Submission_date 2015-08-14 _Accession_date 2015-08-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'An investigation of calcium mediate signaling by the Connexin 36 gap junction protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donaldson Logan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 657 "13C chemical shifts" 596 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-21 update BMRB 'update entry citation' 2015-08-21 original author 'original release' stop_ _Original_release_date 2015-08-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Consequences of Connexin 36 (Cx36) Interaction with Calmodulin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27917108 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Siu Ryan C. . 2 Smirnova Ekaterina . . 3 Brown Cherie A. . 4 Zoidl Christiane . . 5 Spray David C. . 6 Donaldson Logan W. . 7 Zoidl Georg . . stop_ _Journal_abbreviation 'Front. Mol. Neurosci.' _Journal_name_full 'Frontiers in molecular neuroscience' _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 120 _Page_last 120 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name calmodulin-connexin36 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'CALCIUM ION, 1' $entity_CA 'CALCIUM ION, 2' $entity_CA 'CALCIUM ION, 3' $entity_CA 'CALCIUM ION, 4' $entity_CA stop_ _System_molecular_weight 19590 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'A fusion of human calmodulin, a short linker and a portion of the connexin 36 C-terminal cytoplasmic region.' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 18006.084 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; HHHHHHTEEQIAEFKEAFSL FDKDGDGTITTKELGTVMRS LGQNPTEAELQDMINEVDAD GNGTIDFPEFLTMMARKMKD TDSEEEIREAFRVFDKDGNG YISAAELRHVMTNLGEKLTD EEVDEMIREADIDGDGQVNY EEFVQMMTGASTAAGSGWRK IKLAVRGAQAKRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 HIS 2 0 HIS 3 1 HIS 4 2 HIS 5 3 HIS 6 4 HIS 7 5 THR 8 6 GLU 9 7 GLU 10 8 GLN 11 9 ILE 12 10 ALA 13 11 GLU 14 12 PHE 15 13 LYS 16 14 GLU 17 15 ALA 18 16 PHE 19 17 SER 20 18 LEU 21 19 PHE 22 20 ASP 23 21 LYS 24 22 ASP 25 23 GLY 26 24 ASP 27 25 GLY 28 26 THR 29 27 ILE 30 28 THR 31 29 THR 32 30 LYS 33 31 GLU 34 32 LEU 35 33 GLY 36 34 THR 37 35 VAL 38 36 MET 39 37 ARG 40 38 SER 41 39 LEU 42 40 GLY 43 41 GLN 44 42 ASN 45 43 PRO 46 44 THR 47 45 GLU 48 46 ALA 49 47 GLU 50 48 LEU 51 49 GLN 52 50 ASP 53 51 MET 54 52 ILE 55 53 ASN 56 54 GLU 57 55 VAL 58 56 ASP 59 57 ALA 60 58 ASP 61 59 GLY 62 60 ASN 63 61 GLY 64 62 THR 65 63 ILE 66 64 ASP 67 65 PHE 68 66 PRO 69 67 GLU 70 68 PHE 71 69 LEU 72 70 THR 73 71 MET 74 72 MET 75 73 ALA 76 74 ARG 77 75 LYS 78 76 MET 79 77 LYS 80 78 ASP 81 79 THR 82 80 ASP 83 81 SER 84 82 GLU 85 83 GLU 86 84 GLU 87 85 ILE 88 86 ARG 89 87 GLU 90 88 ALA 91 89 PHE 92 90 ARG 93 91 VAL 94 92 PHE 95 93 ASP 96 94 LYS 97 95 ASP 98 96 GLY 99 97 ASN 100 98 GLY 101 99 TYR 102 100 ILE 103 101 SER 104 102 ALA 105 103 ALA 106 104 GLU 107 105 LEU 108 106 ARG 109 107 HIS 110 108 VAL 111 109 MET 112 110 THR 113 111 ASN 114 112 LEU 115 113 GLY 116 114 GLU 117 115 LYS 118 116 LEU 119 117 THR 120 118 ASP 121 119 GLU 122 120 GLU 123 121 VAL 124 122 ASP 125 123 GLU 126 124 MET 127 125 ILE 128 126 ARG 129 127 GLU 130 128 ALA 131 129 ASP 132 130 ILE 133 131 ASP 134 132 GLY 135 133 ASP 136 134 GLY 137 135 GLN 138 136 VAL 139 137 ASN 140 138 TYR 141 139 GLU 142 140 GLU 143 141 PHE 144 142 VAL 145 143 GLN 146 144 MET 147 145 MET 148 146 THR 149 147 GLY 150 148 ALA 151 149 SER 152 150 THR 153 151 ALA 154 152 ALA 155 153 GLY 156 154 SER 157 155 GLY 158 156 TRP 159 157 ARG 160 158 LYS 161 159 ILE 162 160 LYS 163 161 LEU 164 162 ALA 165 163 VAL 166 164 ARG 167 165 GLY 168 166 ALA 169 167 GLN 170 168 ALA 171 169 LYS 172 170 ARG 173 171 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1CDL calmodulin . . . . . UNP O70610 connexin-36 . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'multiple natural sources' 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 _Details $entity_1 'recombinant technology' . Escherichia coli . pD441 'dna20.com direct gene synthesis in His-tagged T5 promoter based plasmid' 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 $entity_1 2.0 mM '[U-99% 13C; U-99% 15N]' 'sodium azide' 0.05 '% w/v' 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' Tris 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.25 . M pH 7.4 . pH pressure 1 . atm temperature 293 . 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' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' 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 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 4 6 HIS HA H 4.671 0.000 1 2 4 6 HIS HB2 H 2.508 0.000 2 3 4 6 HIS HB3 H 1.980 0.000 2 4 4 6 HIS C C 176.173 0.000 1 5 4 6 HIS CA C 55.635 0.000 1 6 4 6 HIS CB C 35.158 0.000 1 7 5 7 THR H H 8.585 0.003 1 8 5 7 THR HA H 4.779 0.000 1 9 5 7 THR HB H 4.430 0.000 1 10 5 7 THR HG2 H 1.307 0.000 1 11 5 7 THR C C 175.352 0.000 1 12 5 7 THR CA C 60.900 0.000 1 13 5 7 THR CB C 71.022 0.059 1 14 5 7 THR N N 112.910 0.000 1 15 6 8 GLU H H 9.071 0.004 1 16 6 8 GLU HA H 3.950 0.000 1 17 6 8 GLU HB2 H 2.028 0.000 1 18 6 8 GLU HG2 H 2.352 0.000 2 19 6 8 GLU HG3 H 2.340 0.000 2 20 6 8 GLU C C 179.499 0.014 1 21 6 8 GLU CA C 59.964 0.000 1 22 6 8 GLU CB C 29.190 0.000 1 23 6 8 GLU N N 120.470 0.000 1 24 7 9 GLU H H 8.780 0.003 1 25 7 9 GLU HA H 4.058 0.000 1 26 7 9 GLU HB2 H 1.980 0.000 2 27 7 9 GLU HB3 H 1.932 0.000 2 28 7 9 GLU HG2 H 2.304 0.000 2 29 7 9 GLU HG3 H 2.328 0.000 2 30 7 9 GLU C C 179.075 0.000 1 31 7 9 GLU CA C 60.023 0.059 1 32 7 9 GLU CB C 29.307 0.000 1 33 7 9 GLU N N 119.500 0.000 1 34 8 10 GLN H H 7.734 0.004 1 35 8 10 GLN HA H 3.926 0.000 1 36 8 10 GLN HB2 H 1.644 0.000 2 37 8 10 GLN HB3 H 1.427 0.000 2 38 8 10 GLN HG2 H 1.920 0.000 2 39 8 10 GLN HG3 H 1.896 0.000 2 40 8 10 GLN CA C 60.143 0.000 1 41 8 10 GLN CB C 32.411 0.000 1 42 8 10 GLN N N 120.577 0.002 1 43 9 11 ILE H H 7.366 0.020 1 44 9 11 ILE HA H 3.757 0.012 1 45 9 11 ILE HB H 1.948 0.019 1 46 9 11 ILE HG12 H 1.115 0.001 2 47 9 11 ILE HG13 H 1.690 0.005 2 48 9 11 ILE HG2 H 1.054 0.005 1 49 9 11 ILE HD1 H 0.788 0.020 1 50 9 11 ILE C C 177.828 0.010 1 51 9 11 ILE CA C 65.604 0.100 1 52 9 11 ILE CB C 37.598 0.076 1 53 9 11 ILE CG1 C 29.644 0.082 1 54 9 11 ILE CG2 C 17.518 0.298 1 55 9 11 ILE CD1 C 12.783 0.013 1 56 9 11 ILE N N 116.733 0.064 1 57 10 12 ALA H H 8.039 0.007 1 58 10 12 ALA HA H 4.075 0.020 1 59 10 12 ALA HB H 1.483 0.013 1 60 10 12 ALA C C 180.921 0.010 1 61 10 12 ALA CA C 55.603 0.000 1 62 10 12 ALA CB C 17.984 0.039 1 63 10 12 ALA N N 121.080 0.000 1 64 11 13 GLU H H 7.741 0.010 1 65 11 13 GLU HA H 4.089 0.012 1 66 11 13 GLU HB2 H 1.980 0.000 2 67 11 13 GLU HB3 H 1.920 0.000 2 68 11 13 GLU HG2 H 2.304 0.000 2 69 11 13 GLU HG3 H 2.328 0.000 2 70 11 13 GLU C C 179.561 0.000 1 71 11 13 GLU CA C 59.885 0.000 1 72 11 13 GLU CB C 29.463 0.000 1 73 11 13 GLU N N 119.580 0.000 1 74 12 14 PHE H H 8.470 0.015 1 75 12 14 PHE HA H 4.826 0.009 1 76 12 14 PHE HB3 H 3.416 0.032 1 77 12 14 PHE HD1 H 7.144 0.014 1 78 12 14 PHE HD2 H 7.144 0.014 1 79 12 14 PHE HE1 H 6.722 0.007 1 80 12 14 PHE HE2 H 6.722 0.007 1 81 12 14 PHE C C 179.000 0.042 1 82 12 14 PHE CA C 60.164 0.000 1 83 12 14 PHE CB C 38.110 0.000 1 84 12 14 PHE CD1 C 130.628 0.000 1 85 12 14 PHE CD2 C 130.628 0.000 1 86 12 14 PHE CE1 C 131.775 0.025 1 87 12 14 PHE CE2 C 131.775 0.025 1 88 12 14 PHE N N 118.509 0.000 1 89 13 15 LYS H H 9.171 0.012 1 90 13 15 LYS HA H 4.026 0.016 1 91 13 15 LYS HB3 H 1.879 0.017 1 92 13 15 LYS HG3 H 1.173 0.014 1 93 13 15 LYS HD3 H 0.954 0.012 1 94 13 15 LYS HE3 H 2.472 0.000 1 95 13 15 LYS C C 179.260 0.010 1 96 13 15 LYS CA C 60.164 0.000 1 97 13 15 LYS CB C 31.833 0.083 1 98 13 15 LYS N N 123.523 0.000 1 99 14 16 GLU H H 7.822 0.012 1 100 14 16 GLU HA H 4.095 0.001 1 101 14 16 GLU HB3 H 2.184 0.000 1 102 14 16 GLU HG3 H 2.436 0.000 1 103 14 16 GLU C C 179.851 0.000 1 104 14 16 GLU CA C 59.586 0.083 1 105 14 16 GLU CB C 29.561 0.041 1 106 14 16 GLU N N 120.415 0.000 1 107 15 17 ALA H H 8.244 0.011 1 108 15 17 ALA HA H 4.130 0.018 1 109 15 17 ALA HB H 1.886 0.015 1 110 15 17 ALA C C 178.222 0.010 1 111 15 17 ALA CA C 55.190 0.131 1 112 15 17 ALA CB C 18.502 0.083 1 113 15 17 ALA N N 122.143 0.130 1 114 16 18 PHE H H 8.891 0.011 1 115 16 18 PHE HA H 4.012 0.021 1 116 16 18 PHE HB2 H 3.188 0.018 2 117 16 18 PHE HB3 H 2.935 0.027 2 118 16 18 PHE HD1 H 6.591 0.008 1 119 16 18 PHE HD2 H 6.591 0.008 1 120 16 18 PHE HE1 H 6.904 0.008 1 121 16 18 PHE HE2 H 6.904 0.008 1 122 16 18 PHE C C 177.444 0.000 1 123 16 18 PHE CA C 62.064 0.083 1 124 16 18 PHE CB C 39.432 0.000 1 125 16 18 PHE CD1 C 131.927 0.170 1 126 16 18 PHE CD2 C 131.927 0.170 1 127 16 18 PHE CE1 C 132.044 0.165 1 128 16 18 PHE CE2 C 132.044 0.165 1 129 16 18 PHE N N 119.809 0.142 1 130 17 19 SER H H 7.910 0.015 1 131 17 19 SER HA H 4.034 0.027 1 132 17 19 SER C C 174.675 0.000 1 133 17 19 SER CA C 61.507 0.085 1 134 17 19 SER CB C 63.414 0.111 1 135 17 19 SER N N 112.631 0.000 1 136 18 20 LEU H H 7.423 0.010 1 137 18 20 LEU HA H 4.012 0.014 1 138 18 20 LEU HB2 H 1.843 0.016 2 139 18 20 LEU HB3 H 1.617 0.025 2 140 18 20 LEU HD1 H 0.661 0.008 2 141 18 20 LEU HD2 H 0.794 0.011 2 142 18 20 LEU C C 177.366 0.008 1 143 18 20 LEU CA C 57.386 0.078 1 144 18 20 LEU CB C 41.595 0.071 1 145 18 20 LEU CD1 C 25.239 0.022 2 146 18 20 LEU CD2 C 25.260 0.061 2 147 18 20 LEU N N 120.614 0.056 1 148 19 21 PHE H H 7.254 0.005 1 149 19 21 PHE C C 176.961 0.000 1 150 19 21 PHE CA C 59.484 0.000 1 151 19 21 PHE CB C 40.769 0.000 1 152 19 21 PHE N N 114.602 0.050 1 153 22 24 ASP HA H 4.575 0.000 1 154 22 24 ASP HB2 H 3.037 0.000 2 155 22 24 ASP HB3 H 2.611 0.005 2 156 22 24 ASP CA C 52.648 0.000 1 157 22 24 ASP CB C 40.010 0.000 1 158 23 25 GLY H H 7.555 0.003 1 159 23 25 GLY HA2 H 3.824 0.008 1 160 23 25 GLY C C 175.188 0.000 1 161 23 25 GLY CA C 47.403 0.000 1 162 23 25 GLY N N 108.244 0.000 1 163 24 26 ASP H H 8.397 0.016 1 164 24 26 ASP HA H 4.469 0.010 1 165 24 26 ASP HB2 H 3.009 0.004 2 166 24 26 ASP HB3 H 2.413 0.011 2 167 24 26 ASP C C 177.457 0.000 1 168 24 26 ASP CA C 53.792 0.056 1 169 24 26 ASP CB C 40.516 0.067 1 170 24 26 ASP N N 120.667 0.000 1 171 25 27 GLY H H 10.592 0.010 1 172 25 27 GLY HA2 H 4.334 0.008 2 173 25 27 GLY HA3 H 3.688 0.021 2 174 25 27 GLY C C 173.639 0.008 1 175 25 27 GLY CA C 45.501 0.053 1 176 25 27 GLY N N 112.989 0.045 1 177 26 28 THR H H 8.121 0.013 1 178 26 28 THR HA H 5.282 0.007 1 179 26 28 THR HB H 3.799 0.010 1 180 26 28 THR HG2 H 0.979 0.017 1 181 26 28 THR C C 172.853 0.000 1 182 26 28 THR CA C 59.817 0.070 1 183 26 28 THR CB C 72.465 0.076 1 184 26 28 THR CG2 C 21.696 0.200 1 185 26 28 THR N N 112.948 0.050 1 186 27 29 ILE H H 9.867 0.007 1 187 27 29 ILE HA H 4.913 0.016 1 188 27 29 ILE HB H 1.740 0.020 1 189 27 29 ILE HG2 H 0.887 0.012 1 190 27 29 ILE HD1 H 0.193 0.013 1 191 27 29 ILE C C 176.091 0.008 1 192 27 29 ILE CA C 60.765 0.223 1 193 27 29 ILE CB C 39.705 0.096 1 194 27 29 ILE CG1 C 26.953 0.152 1 195 27 29 ILE CG2 C 17.907 0.115 1 196 27 29 ILE CD1 C 15.891 0.085 1 197 27 29 ILE N N 127.195 0.049 1 198 28 30 THR H H 8.457 0.011 1 199 28 30 THR HA H 4.790 0.000 1 200 28 30 THR HG2 H 1.263 0.008 1 201 28 30 THR C C 176.696 0.000 1 202 28 30 THR CA C 59.590 0.000 1 203 28 30 THR CB C 72.457 0.000 1 204 28 30 THR N N 116.655 0.000 1 205 29 31 THR H H 9.211 0.013 1 206 29 31 THR HA H 4.188 0.018 1 207 29 31 THR HB H 3.782 0.017 1 208 29 31 THR HG2 H 1.238 0.009 1 209 29 31 THR C C 177.399 0.000 1 210 29 31 THR CA C 66.386 0.097 1 211 29 31 THR CB C 67.726 0.052 1 212 29 31 THR CG2 C 23.382 0.095 1 213 29 31 THR N N 111.878 0.054 1 214 30 32 LYS H H 7.580 0.005 1 215 30 32 LYS HA H 4.077 0.016 1 216 30 32 LYS HB3 H 1.794 0.003 1 217 30 32 LYS HG3 H 1.436 0.010 1 218 30 32 LYS HE3 H 2.952 0.000 1 219 30 32 LYS C C 179.793 0.021 1 220 30 32 LYS CA C 59.292 0.128 1 221 30 32 LYS CB C 32.447 0.000 1 222 30 32 LYS CG C 25.039 0.000 1 223 30 32 LYS CD C 29.301 0.000 1 224 30 32 LYS CE C 42.424 0.000 1 225 30 32 LYS N N 121.140 0.000 1 226 31 33 GLU H H 7.708 0.011 1 227 31 33 GLU HA H 3.994 0.003 1 228 31 33 GLU HB3 H 2.620 0.013 1 229 31 33 GLU HG3 H 2.360 0.019 1 230 31 33 GLU C C 179.355 0.011 1 231 31 33 GLU CA C 59.633 0.128 1 232 31 33 GLU CB C 29.852 0.043 1 233 31 33 GLU CG C 38.722 0.000 1 234 31 33 GLU N N 121.865 0.000 1 235 32 34 LEU H H 8.688 0.010 1 236 32 34 LEU HA H 4.116 0.007 1 237 32 34 LEU HB2 H 1.839 0.012 2 238 32 34 LEU HB3 H 1.548 0.016 2 239 32 34 LEU HD1 H 0.776 0.006 2 240 32 34 LEU HD2 H 0.830 0.003 2 241 32 34 LEU C C 178.885 0.032 1 242 32 34 LEU CA C 58.361 0.047 1 243 32 34 LEU CB C 43.036 0.038 1 244 32 34 LEU CD1 C 25.630 0.000 2 245 32 34 LEU CD2 C 23.745 0.093 2 246 32 34 LEU N N 120.597 0.000 1 247 33 35 GLY H H 8.694 0.009 1 248 33 35 GLY HA2 H 4.417 0.000 2 249 33 35 GLY HA3 H 4.125 0.016 2 250 33 35 GLY C C 175.123 0.011 1 251 33 35 GLY CA C 48.247 0.000 1 252 33 35 GLY N N 104.837 0.000 1 253 34 36 THR H H 7.960 0.019 1 254 34 36 THR HA H 3.899 0.005 1 255 34 36 THR HB H 4.282 0.003 1 256 34 36 THR HG2 H 1.220 0.009 1 257 34 36 THR C C 176.951 0.000 1 258 34 36 THR CA C 67.234 0.169 1 259 34 36 THR CB C 68.863 0.061 1 260 34 36 THR CG2 C 21.277 0.029 1 261 34 36 THR N N 117.631 0.002 1 262 35 37 VAL H H 7.358 0.013 1 263 35 37 VAL HA H 3.517 0.022 1 264 35 37 VAL HB H 1.832 0.011 1 265 35 37 VAL HG1 H 0.333 0.010 1 266 35 37 VAL C C 178.265 0.011 1 267 35 37 VAL CA C 66.675 0.014 1 268 35 37 VAL CB C 31.293 0.115 1 269 35 37 VAL CG1 C 22.694 0.087 1 270 35 37 VAL N N 121.659 0.000 1 271 36 38 MET H H 8.194 0.009 1 272 36 38 MET HE H 1.960 0.004 1 273 36 38 MET C C 179.088 0.000 1 274 36 38 MET CA C 60.477 0.000 1 275 36 38 MET CB C 32.443 0.000 1 276 36 38 MET CE C 17.519 0.012 1 277 36 38 MET N N 117.456 0.000 1 278 37 39 ARG CA C 59.147 0.000 1 279 37 39 ARG CB C 30.350 0.000 1 280 38 40 SER HA H 4.085 0.010 1 281 38 40 SER HB3 H 3.768 0.011 1 282 38 40 SER C C 173.788 0.000 1 283 38 40 SER CA C 61.617 0.034 1 284 38 40 SER CB C 62.943 0.030 1 285 39 41 LEU H H 7.230 0.012 1 286 39 41 LEU HA H 4.494 0.008 1 287 39 41 LEU HB2 H 1.897 0.021 2 288 39 41 LEU HB3 H 1.733 0.016 2 289 39 41 LEU HD1 H 0.742 0.008 2 290 39 41 LEU HD2 H 0.831 0.008 2 291 39 41 LEU C C 176.470 0.011 1 292 39 41 LEU CA C 53.679 0.054 1 293 39 41 LEU CB C 41.514 0.083 1 294 39 41 LEU CD1 C 26.385 0.078 2 295 39 41 LEU CD2 C 22.755 0.085 2 296 39 41 LEU N N 119.003 0.000 1 297 40 42 GLY H H 7.698 0.010 1 298 40 42 GLY HA2 H 4.124 0.008 2 299 40 42 GLY HA3 H 3.729 0.011 2 300 40 42 GLY C C 174.322 0.021 1 301 40 42 GLY CA C 46.215 0.010 1 302 40 42 GLY N N 105.026 0.066 1 303 41 43 GLN H H 7.866 0.012 1 304 41 43 GLN C C 174.557 0.000 1 305 41 43 GLN CB C 30.844 0.000 1 306 41 43 GLN N N 117.929 0.000 1 307 43 45 PRO HA H 4.736 0.016 1 308 43 45 PRO HB3 H 2.173 0.000 1 309 43 45 PRO HG3 H 1.958 0.000 1 310 43 45 PRO HD3 H 3.645 0.000 1 311 43 45 PRO C C 177.805 0.000 1 312 43 45 PRO CA C 62.505 0.000 1 313 43 45 PRO CB C 32.162 0.000 1 314 43 45 PRO CG C 27.506 0.000 1 315 44 46 THR H H 8.798 0.004 1 316 44 46 THR HA H 4.684 0.018 1 317 44 46 THR HB H 4.441 0.001 1 318 44 46 THR HG2 H 1.318 0.008 1 319 44 46 THR C C 175.139 0.017 1 320 44 46 THR CA C 60.556 0.070 1 321 44 46 THR CB C 71.064 0.070 1 322 44 46 THR N N 113.167 0.000 1 323 45 47 GLU H H 8.812 0.007 1 324 45 47 GLU HA H 3.991 0.019 1 325 45 47 GLU HB3 H 2.002 0.017 1 326 45 47 GLU HG3 H 2.303 0.009 1 327 45 47 GLU C C 178.940 0.008 1 328 45 47 GLU CA C 59.901 0.180 1 329 45 47 GLU CB C 29.029 0.003 1 330 45 47 GLU CG C 36.114 0.000 1 331 45 47 GLU N N 120.673 0.000 1 332 46 48 ALA H H 8.276 0.014 1 333 46 48 ALA HA H 3.967 0.021 1 334 46 48 ALA HB H 1.340 0.013 1 335 46 48 ALA C C 180.290 0.000 1 336 46 48 ALA CA C 54.919 0.000 1 337 46 48 ALA CB C 18.161 0.213 1 338 46 48 ALA N N 120.576 0.000 1 339 47 49 GLU H H 7.425 0.004 1 340 47 49 GLU HA H 4.000 0.000 1 341 47 49 GLU HB3 H 1.872 0.000 1 342 47 49 GLU HG3 H 2.334 0.000 1 343 47 49 GLU C C 180.224 0.000 1 344 47 49 GLU CA C 58.931 0.141 1 345 47 49 GLU CB C 29.989 0.192 1 346 47 49 GLU CG C 34.427 0.000 1 347 47 49 GLU N N 116.104 0.003 1 348 48 50 LEU H H 8.121 0.013 1 349 48 50 LEU HA H 4.050 0.007 1 350 48 50 LEU HB2 H 2.079 0.013 2 351 48 50 LEU HB3 H 1.727 0.005 2 352 48 50 LEU HD1 H 0.822 0.011 2 353 48 50 LEU HD2 H 0.836 0.019 2 354 48 50 LEU C C 178.551 0.000 1 355 48 50 LEU CA C 57.839 0.114 1 356 48 50 LEU CB C 42.569 0.073 1 357 48 50 LEU CD1 C 26.255 0.176 2 358 48 50 LEU CD2 C 23.838 0.000 2 359 48 50 LEU N N 120.425 0.000 1 360 49 51 GLN H H 8.302 0.011 1 361 49 51 GLN HA H 3.762 0.013 1 362 49 51 GLN HB3 H 2.152 0.000 1 363 49 51 GLN HG3 H 2.431 0.000 1 364 49 51 GLN C C 178.567 0.000 1 365 49 51 GLN CA C 58.863 0.143 1 366 49 51 GLN CB C 28.242 0.087 1 367 49 51 GLN N N 118.372 0.000 1 368 50 52 ASP H H 8.150 0.004 1 369 50 52 ASP HA H 4.360 0.005 1 370 50 52 ASP HB2 H 2.774 0.012 2 371 50 52 ASP HB3 H 2.657 0.000 2 372 50 52 ASP C C 178.600 0.000 1 373 50 52 ASP CA C 57.703 0.114 1 374 50 52 ASP CB C 40.467 0.118 1 375 50 52 ASP N N 119.992 0.000 1 376 51 53 MET H H 7.844 0.008 1 377 51 53 MET HA H 3.981 0.008 1 378 51 53 MET HE H 1.802 0.003 1 379 51 53 MET C C 179.006 0.008 1 380 51 53 MET CA C 59.443 0.070 1 381 51 53 MET CB C 33.380 0.035 1 382 51 53 MET CE C 18.078 0.095 1 383 51 53 MET N N 119.238 0.000 1 384 52 54 ILE H H 7.686 0.007 1 385 52 54 ILE HA H 3.478 0.014 1 386 52 54 ILE HB H 1.901 0.018 1 387 52 54 ILE HG12 H 0.985 0.015 2 388 52 54 ILE HG13 H 1.648 0.017 2 389 52 54 ILE HG2 H 0.620 0.015 1 390 52 54 ILE HD1 H 0.696 0.012 1 391 52 54 ILE C C 177.847 0.008 1 392 52 54 ILE CA C 64.995 0.175 1 393 52 54 ILE CB C 37.123 0.111 1 394 52 54 ILE CG1 C 29.147 0.135 1 395 52 54 ILE CG2 C 15.956 0.059 1 396 52 54 ILE CD1 C 13.127 0.062 1 397 52 54 ILE N N 118.161 0.000 1 398 53 55 ASN H H 8.713 0.005 1 399 53 55 ASN HA H 4.365 0.011 1 400 53 55 ASN HB2 H 2.990 0.000 2 401 53 55 ASN HB3 H 2.829 0.000 2 402 53 55 ASN C C 177.515 0.058 1 403 53 55 ASN CA C 56.207 0.104 1 404 53 55 ASN CB C 38.078 0.000 1 405 53 55 ASN N N 117.884 0.013 1 406 54 56 GLU H H 7.530 0.007 1 407 54 56 GLU HA H 3.989 0.020 1 408 54 56 GLU HB2 H 2.216 0.000 2 409 54 56 GLU HB3 H 2.046 0.023 2 410 54 56 GLU HG3 H 2.443 0.010 1 411 54 56 GLU C C 177.557 0.000 1 412 54 56 GLU CA C 58.990 0.035 1 413 54 56 GLU CB C 30.463 0.041 1 414 54 56 GLU CG C 36.563 0.000 1 415 54 56 GLU N N 116.178 0.000 1 416 55 57 VAL H H 7.175 0.013 1 417 55 57 VAL HA H 4.522 0.006 1 418 55 57 VAL HB H 2.443 0.007 1 419 55 57 VAL HG1 H 0.855 0.012 2 420 55 57 VAL HG2 H 0.749 0.014 2 421 55 57 VAL C C 175.602 0.000 1 422 55 57 VAL CA C 60.352 0.137 1 423 55 57 VAL CB C 32.603 0.041 1 424 55 57 VAL CG1 C 18.934 0.051 2 425 55 57 VAL CG2 C 21.792 0.103 2 426 55 57 VAL N N 107.164 0.000 1 427 56 58 ASP H H 7.569 0.007 1 428 56 58 ASP HA H 4.599 0.014 1 429 56 58 ASP HB2 H 2.732 0.000 2 430 56 58 ASP HB3 H 2.612 0.021 2 431 56 58 ASP C C 176.182 0.000 1 432 56 58 ASP CA C 53.806 0.070 1 433 56 58 ASP CB C 40.270 0.035 1 434 56 58 ASP N N 122.126 0.000 1 435 57 59 ALA H H 8.515 0.009 1 436 57 59 ALA HA H 4.180 0.017 1 437 57 59 ALA HB H 1.485 0.016 1 438 57 59 ALA C C 178.584 0.000 1 439 57 59 ALA CA C 54.344 0.159 1 440 57 59 ALA CB C 19.524 0.058 1 441 57 59 ALA N N 131.75 0.000 1 442 58 60 ASP H H 8.130 0.008 1 443 58 60 ASP HA H 4.586 0.008 1 444 58 60 ASP HB2 H 3.024 0.020 2 445 58 60 ASP HB3 H 2.603 0.000 2 446 58 60 ASP C C 177.756 0.050 1 447 58 60 ASP CA C 52.762 0.139 1 448 58 60 ASP CB C 39.678 0.070 1 449 58 60 ASP N N 113.602 0.000 1 450 59 61 GLY H H 7.694 0.005 1 451 59 61 GLY C C 175.139 0.017 1 452 59 61 GLY CA C 47.264 0.070 1 453 59 61 GLY N N 109.195 0.000 1 454 60 62 ASN HA H 4.605 0.007 1 455 60 62 ASN HB2 H 3.309 0.019 2 456 60 62 ASN HB3 H 2.610 0.004 2 457 61 63 GLY H H 10.633 0.015 1 458 61 63 GLY HA2 H 4.183 0.000 2 459 61 63 GLY HA3 H 3.442 0.016 2 460 61 63 GLY C C 173.234 0.000 1 461 61 63 GLY CA C 45.698 0.035 1 462 61 63 GLY N N 113.316 0.088 1 463 62 64 THR H H 7.673 0.009 1 464 62 64 THR HA H 4.736 0.016 1 465 62 64 THR HB H 3.989 0.012 1 466 62 64 THR HG2 H 1.097 0.012 1 467 62 64 THR C C 173.091 0.199 1 468 62 64 THR CA C 59.617 0.035 1 469 62 64 THR CB C 72.004 0.035 1 470 62 64 THR CG2 C 22.604 0.014 1 471 62 64 THR N N 108.892 0.115 1 472 63 65 ILE H H 8.907 0.004 1 473 63 65 ILE HA H 5.129 0.009 1 474 63 65 ILE HB H 2.038 0.017 1 475 63 65 ILE HG13 H 1.582 0.015 1 476 63 65 ILE HG2 H 1.194 0.015 1 477 63 65 ILE HD1 H 0.781 0.034 1 478 63 65 ILE C C 175.652 0.000 1 479 63 65 ILE CA C 60.486 0.070 1 480 63 65 ILE CB C 39.957 0.070 1 481 63 65 ILE CG1 C 27.566 0.000 1 482 63 65 ILE CG2 C 18.580 0.076 1 483 63 65 ILE CD1 C 13.732 0.000 1 484 63 65 ILE N N 123.324 0.031 1 485 64 66 ASP H H 8.864 0.005 1 486 64 66 ASP HA H 5.321 0.024 1 487 64 66 ASP HB2 H 3.065 0.011 2 488 64 66 ASP HB3 H 2.850 0.000 2 489 64 66 ASP C C 176.431 0.017 1 490 64 66 ASP CA C 52.331 0.013 1 491 64 66 ASP CB C 42.053 0.061 1 492 64 66 ASP N N 128.253 0.000 1 493 65 67 PHE H H 8.962 0.004 1 494 65 67 PHE HA H 3.860 0.000 1 495 65 67 PHE HB2 H 2.206 0.000 2 496 65 67 PHE HB3 H 1.905 0.000 2 497 65 67 PHE HE1 H 7.032 0.000 1 498 65 67 PHE HE2 H 7.032 0.000 1 499 65 67 PHE C C 173.458 0.000 1 500 65 67 PHE CA C 63.799 0.000 1 501 65 67 PHE CB C 35.880 0.000 1 502 65 67 PHE CE1 C 129.339 0.000 1 503 65 67 PHE CE2 C 129.339 0.000 1 504 65 67 PHE N N 118.583 0.000 1 505 66 68 PRO HA H 4.118 0.000 1 506 66 68 PRO HB3 H 2.549 0.000 1 507 66 68 PRO HG3 H 2.055 0.000 1 508 66 68 PRO HD3 H 2.915 0.000 1 509 66 68 PRO C C 180.038 0.000 1 510 66 68 PRO CA C 66.690 0.000 1 511 66 68 PRO CB C 30.677 0.000 1 512 67 69 GLU H H 7.953 0.010 1 513 67 69 GLU C C 178.737 0.010 1 514 67 69 GLU CA C 59.008 0.000 1 515 67 69 GLU CB C 29.685 0.083 1 516 67 69 GLU CG C 37.126 0.000 1 517 67 69 GLU N N 118.402 0.000 1 518 68 70 PHE H H 8.928 0.013 1 519 68 70 PHE HA H 3.972 0.025 1 520 68 70 PHE HB3 H 3.178 0.024 1 521 68 70 PHE HD1 H 6.725 0.004 1 522 68 70 PHE HD2 H 6.725 0.004 1 523 68 70 PHE C C 177.184 0.010 1 524 68 70 PHE CA C 61.338 0.189 1 525 68 70 PHE CB C 39.969 0.041 1 526 68 70 PHE CD1 C 132.092 0.126 1 527 68 70 PHE CD2 C 132.092 0.126 1 528 68 70 PHE N N 123.421 0.026 1 529 69 71 LEU H H 8.374 0.011 1 530 69 71 LEU HA H 3.335 0.023 1 531 69 71 LEU HB3 H 1.508 0.020 1 532 69 71 LEU HD1 H 0.458 0.023 2 533 69 71 LEU HD2 H 0.500 0.008 2 534 69 71 LEU C C 178.987 0.010 1 535 69 71 LEU CA C 57.862 0.065 1 536 69 71 LEU CB C 40.832 0.054 1 537 69 71 LEU CD1 C 25.559 0.047 2 538 69 71 LEU CD2 C 23.931 0.000 2 539 69 71 LEU N N 119.284 0.000 1 540 70 72 THR H H 7.493 0.010 1 541 70 72 THR HA H 4.338 0.014 1 542 70 72 THR HB H 3.728 0.014 1 543 70 72 THR HG2 H 1.175 0.026 1 544 70 72 THR C C 176.169 0.046 1 545 70 72 THR CA C 66.700 0.160 1 546 70 72 THR CB C 68.379 0.110 1 547 70 72 THR CG2 C 22.297 0.185 1 548 70 72 THR N N 116.017 0.000 1 549 71 73 MET H H 7.924 0.009 1 550 71 73 MET HA H 3.718 0.019 1 551 71 73 MET HB2 H 2.457 0.007 2 552 71 73 MET HB3 H 2.091 0.026 2 553 71 73 MET HE H 1.728 0.002 1 554 71 73 MET C C 178.190 0.000 1 555 71 73 MET CA C 59.335 0.170 1 556 71 73 MET CB C 33.894 0.085 1 557 71 73 MET CG C 31.511 0.000 1 558 71 73 MET CE C 17.537 0.015 1 559 71 73 MET N N 121.915 0.000 1 560 72 74 MET H H 8.276 0.013 1 561 72 74 MET HA H 3.968 0.011 1 562 72 74 MET HB3 H 1.240 0.007 1 563 72 74 MET HG3 H 1.056 0.013 1 564 72 74 MET HE H 1.637 0.001 1 565 72 74 MET C C 178.211 0.000 1 566 72 74 MET CA C 56.059 0.043 1 567 72 74 MET CB C 31.639 0.128 1 568 72 74 MET CG C 32.290 0.000 1 569 72 74 MET CE C 18.203 0.043 1 570 72 74 MET N N 116.973 0.000 1 571 73 75 ALA H H 8.240 0.011 1 572 73 75 ALA HA H 3.950 0.010 1 573 73 75 ALA HB H 1.275 0.016 1 574 73 75 ALA C C 180.231 0.011 1 575 73 75 ALA CA C 54.953 0.043 1 576 73 75 ALA CB C 18.032 0.201 1 577 73 75 ALA N N 122.499 0.000 1 578 74 76 ARG H H 7.420 0.009 1 579 74 76 ARG HA H 3.992 0.018 1 580 74 76 ARG C C 178.567 0.033 1 581 74 76 ARG CA C 58.825 0.000 1 582 74 76 ARG CB C 30.075 0.000 1 583 74 76 ARG CD C 43.874 0.000 1 584 74 76 ARG N N 116.098 0.025 1 585 75 77 LYS H H 7.862 0.022 1 586 75 77 LYS HA H 4.043 0.000 1 587 75 77 LYS HB3 H 1.915 0.000 1 588 75 77 LYS HG3 H 1.690 0.000 1 589 75 77 LYS HE3 H 3.216 0.000 1 590 75 77 LYS C C 179.045 0.000 1 591 75 77 LYS CA C 57.889 0.000 1 592 75 77 LYS CB C 31.766 0.000 1 593 75 77 LYS N N 119.046 0.064 1 594 76 78 MET H H 8.099 0.001 1 595 76 78 MET N N 116.772 0.000 1 596 78 80 ASP HA H 4.634 0.000 1 597 78 80 ASP HB2 H 2.754 0.000 2 598 78 80 ASP HB3 H 2.657 0.000 2 599 78 80 ASP C C 176.395 0.000 1 600 78 80 ASP CA C 54.644 0.000 1 601 78 80 ASP CB C 41.474 0.000 1 602 79 81 THR H H 8.039 0.003 1 603 79 81 THR HA H 4.215 0.000 1 604 79 81 THR HG2 H 1.174 0.000 1 605 79 81 THR C C 174.204 0.011 1 606 79 81 THR CA C 62.264 0.188 1 607 79 81 THR CB C 69.884 0.000 1 608 79 81 THR CG2 C 21.605 0.000 1 609 79 81 THR N N 113.904 0.020 1 610 80 82 ASP H H 8.441 0.003 1 611 80 82 ASP HA H 4.720 0.000 1 612 80 82 ASP HB2 H 2.754 0.000 2 613 80 82 ASP HB3 H 2.603 0.000 2 614 80 82 ASP C C 176.221 0.003 1 615 80 82 ASP CA C 54.315 0.047 1 616 80 82 ASP CB C 41.427 0.047 1 617 80 82 ASP N N 123.572 0.000 1 618 81 83 SER H H 8.503 0.003 1 619 81 83 SER HA H 3.925 0.000 1 620 81 83 SER C C 175.264 0.000 1 621 81 83 SER CA C 58.860 0.017 1 622 81 83 SER CB C 63.790 0.074 1 623 81 83 SER N N 117.879 0.000 1 624 82 84 GLU H H 8.563 0.006 1 625 82 84 GLU HA H 4.058 0.006 1 626 82 84 GLU HB3 H 2.152 0.000 1 627 82 84 GLU HG3 H 2.356 0.000 1 628 82 84 GLU C C 178.378 0.000 1 629 82 84 GLU CA C 59.586 0.000 1 630 82 84 GLU CB C 29.603 0.000 1 631 82 84 GLU N N 123.206 0.000 1 632 83 85 GLU H H 7.728 0.003 1 633 83 85 GLU HA H 3.957 0.000 1 634 83 85 GLU HB3 H 2.034 0.000 1 635 83 85 GLU HG3 H 2.313 0.000 1 636 83 85 GLU C C 178.606 0.000 1 637 83 85 GLU CA C 59.669 0.000 1 638 83 85 GLU CB C 29.355 0.000 1 639 83 85 GLU N N 119.262 0.000 1 640 84 86 GLU H H 8.346 0.002 1 641 84 86 GLU HA H 4.107 0.000 1 642 84 86 GLU HB3 H 2.098 0.000 1 643 84 86 GLU HG3 H 2.334 0.000 1 644 84 86 GLU C C 179.436 0.021 1 645 84 86 GLU CA C 59.503 0.000 1 646 84 86 GLU CB C 29.107 0.000 1 647 84 86 GLU N N 118.432 0.000 1 648 85 87 ILE H H 7.821 0.019 1 649 85 87 ILE HA H 3.748 0.021 1 650 85 87 ILE HB H 2.108 0.021 1 651 85 87 ILE HG12 H 1.775 0.020 2 652 85 87 ILE HG13 H 0.876 0.009 2 653 85 87 ILE HG2 H 1.010 0.015 1 654 85 87 ILE HD1 H 0.652 0.013 1 655 85 87 ILE C C 177.661 0.010 1 656 85 87 ILE CA C 65.490 0.149 1 657 85 87 ILE CB C 37.431 0.027 1 658 85 87 ILE CG1 C 29.569 0.202 1 659 85 87 ILE CG2 C 19.033 0.141 1 660 85 87 ILE CD1 C 13.281 0.075 1 661 85 87 ILE N N 120.925 0.024 1 662 86 88 ARG H H 8.432 0.017 1 663 86 88 ARG HA H 4.136 0.006 1 664 86 88 ARG HB2 H 1.884 0.012 2 665 86 88 ARG HB3 H 1.560 0.008 2 666 86 88 ARG HG3 H 2.049 0.003 1 667 86 88 ARG HD3 H 2.990 0.000 1 668 86 88 ARG C C 179.208 0.029 1 669 86 88 ARG CA C 60.371 0.041 1 670 86 88 ARG CB C 30.098 0.083 1 671 86 88 ARG N N 121.916 0.000 1 672 87 89 GLU H H 8.225 0.009 1 673 87 89 GLU HA H 4.112 0.012 1 674 87 89 GLU HB3 H 2.055 0.021 1 675 87 89 GLU HG3 H 2.351 0.005 1 676 87 89 GLU C C 178.516 0.007 1 677 87 89 GLU CA C 59.025 0.000 1 678 87 89 GLU CB C 29.170 0.000 1 679 87 89 GLU N N 118.261 0.000 1 680 88 90 ALA H H 7.789 0.008 1 681 88 90 ALA HA H 3.827 0.026 1 682 88 90 ALA HB H 1.469 0.016 1 683 88 90 ALA C C 177.947 0.011 1 684 88 90 ALA CA C 54.861 0.081 1 685 88 90 ALA CB C 17.955 0.033 1 686 88 90 ALA N N 121.009 0.000 1 687 89 91 PHE H H 8.337 0.011 1 688 89 91 PHE HB2 H 3.199 0.014 2 689 89 91 PHE HB3 H 3.036 0.010 2 690 89 91 PHE C C 176.134 0.026 1 691 89 91 PHE CA C 62.650 0.140 1 692 89 91 PHE CB C 38.893 0.000 1 693 89 91 PHE N N 117.164 0.064 1 694 90 92 ARG H H 7.681 0.009 1 695 90 92 ARG HA H 3.914 0.000 1 696 90 92 ARG HB3 H 1.590 0.024 1 697 90 92 ARG HG3 H 1.909 0.004 1 698 90 92 ARG HD3 H 3.183 0.000 1 699 90 92 ARG C C 178.296 0.015 1 700 90 92 ARG CA C 59.079 0.066 1 701 90 92 ARG CB C 30.093 0.100 1 702 90 92 ARG N N 114.900 0.000 1 703 91 93 VAL H H 7.405 0.007 1 704 91 93 VAL HA H 3.607 0.010 1 705 91 93 VAL HB H 2.017 0.027 1 706 91 93 VAL HG1 H 0.932 0.011 2 707 91 93 VAL HG2 H 0.820 0.014 2 708 91 93 VAL C C 177.964 0.039 1 709 91 93 VAL CA C 64.960 0.136 1 710 91 93 VAL CB C 31.619 0.206 1 711 91 93 VAL CG2 C 22.663 0.141 1 712 91 93 VAL N N 116.927 0.060 1 713 92 94 PHE H H 7.886 0.004 1 714 92 94 PHE HA H 4.362 0.013 1 715 92 94 PHE HB2 H 2.754 0.000 2 716 92 94 PHE HB3 H 2.698 0.010 2 717 92 94 PHE HD1 H 7.018 0.009 1 718 92 94 PHE HD2 H 7.018 0.009 1 719 92 94 PHE HE1 H 7.264 0.009 1 720 92 94 PHE HE2 H 7.264 0.009 1 721 92 94 PHE C C 177.639 0.055 1 722 92 94 PHE CA C 57.721 0.000 1 723 92 94 PHE CB C 38.427 0.000 1 724 92 94 PHE CD1 C 130.661 0.096 1 725 92 94 PHE CD2 C 130.661 0.096 1 726 92 94 PHE CE1 C 130.686 0.033 1 727 92 94 PHE CE2 C 130.686 0.033 1 728 92 94 PHE N N 119.026 0.000 1 729 93 95 ASP H H 8.009 0.014 1 730 93 95 ASP HA H 4.462 0.017 1 731 93 95 ASP HB3 H 1.321 0.014 1 732 93 95 ASP C C 176.979 0.011 1 733 93 95 ASP CA C 52.148 0.000 1 734 93 95 ASP CB C 38.149 0.000 1 735 93 95 ASP N N 118.238 0.000 1 736 94 96 LYS H H 7.428 0.008 1 737 94 96 LYS C C 178.213 0.040 1 738 94 96 LYS CA C 59.318 0.114 1 739 94 96 LYS CB C 31.028 0.000 1 740 94 96 LYS N N 125.792 0.000 1 741 95 97 ASP H H 8.159 0.017 1 742 95 97 ASP C C 177.718 0.027 1 743 95 97 ASP CA C 52.945 0.114 1 744 95 97 ASP CB C 39.743 0.000 1 745 95 97 ASP N N 113.833 0.000 1 746 96 98 GLY H H 7.848 0.015 1 747 96 98 GLY C C 175.093 0.000 1 748 96 98 GLY CA C 47.254 0.000 1 749 96 98 GLY N N 109.414 0.000 1 750 97 99 ASN H H 8.338 0.007 1 751 97 99 ASN HA H 4.612 0.011 1 752 97 99 ASN HB2 H 3.406 0.003 2 753 97 99 ASN HB3 H 2.640 0.014 2 754 97 99 ASN C C 175.937 0.013 1 755 97 99 ASN CA C 52.888 0.171 1 756 97 99 ASN CB C 38.320 0.057 1 757 97 99 ASN N N 119.590 0.000 1 758 98 100 GLY H H 10.695 0.014 1 759 98 100 GLY HA2 H 4.012 0.010 2 760 98 100 GLY HA3 H 3.408 0.017 2 761 98 100 GLY C C 172.429 0.013 1 762 98 100 GLY CA C 45.092 0.000 1 763 98 100 GLY N N 112.940 0.000 1 764 99 101 TYR H H 7.597 0.007 1 765 99 101 TYR HA H 5.087 0.029 1 766 99 101 TYR HB2 H 1.941 0.000 2 767 99 101 TYR HB3 H 1.952 0.000 2 768 99 101 TYR HD1 H 6.689 0.015 1 769 99 101 TYR HD2 H 6.689 0.015 1 770 99 101 TYR HE1 H 6.878 0.008 1 771 99 101 TYR HE2 H 6.878 0.008 1 772 99 101 TYR C C 174.859 0.021 1 773 99 101 TYR CA C 56.018 0.000 1 774 99 101 TYR CB C 43.353 0.031 1 775 99 101 TYR CD1 C 133.192 0.020 1 776 99 101 TYR CD2 C 133.192 0.020 1 777 99 101 TYR CE1 C 118.159 0.027 1 778 99 101 TYR CE2 C 118.159 0.027 1 779 99 101 TYR N N 115.544 0.000 1 780 100 102 ILE H H 10.267 0.009 1 781 100 102 ILE HA H 4.789 0.014 1 782 100 102 ILE HB H 1.949 0.013 1 783 100 102 ILE HG2 H 0.955 0.012 1 784 100 102 ILE HD1 H 0.522 0.014 1 785 100 102 ILE C C 175.387 0.026 1 786 100 102 ILE CA C 61.006 0.089 1 787 100 102 ILE CB C 38.790 0.107 1 788 100 102 ILE CG1 C 27.009 0.074 1 789 100 102 ILE CG2 C 17.907 0.060 1 790 100 102 ILE CD1 C 15.480 0.099 1 791 100 102 ILE N N 127.078 0.000 1 792 101 103 SER H H 8.985 0.010 1 793 101 103 SER HA H 4.417 0.007 1 794 101 103 SER HB2 H 4.046 0.025 2 795 101 103 SER HB3 H 3.992 0.019 2 796 101 103 SER C C 175.360 0.000 1 797 101 103 SER CA C 56.036 0.132 1 798 101 103 SER CB C 66.896 0.000 1 799 101 103 SER N N 124.102 0.000 1 800 102 104 ALA H H 9.269 0.004 1 801 102 104 ALA HA H 3.744 0.000 1 802 102 104 ALA HB H 0.735 0.000 1 803 102 104 ALA C C 179.175 0.000 1 804 102 104 ALA CA C 56.290 0.122 1 805 102 104 ALA CB C 18.027 0.000 1 806 102 104 ALA N N 122.780 0.000 1 807 103 105 ALA H H 8.321 0.002 1 808 103 105 ALA HA H 4.011 0.000 1 809 103 105 ALA HB H 1.390 0.027 1 810 103 105 ALA C C 181.521 0.028 1 811 103 105 ALA CA C 55.354 0.076 1 812 103 105 ALA CB C 18.291 0.182 1 813 103 105 ALA N N 118.513 0.000 1 814 104 106 GLU H H 7.867 0.016 1 815 104 106 GLU HA H 4.006 0.014 1 816 104 106 GLU HB2 H 2.484 0.027 2 817 104 106 GLU HB3 H 2.376 0.000 2 818 104 106 GLU C C 179.750 0.009 1 819 104 106 GLU CA C 59.169 0.113 1 820 104 106 GLU CB C 29.215 0.000 1 821 104 106 GLU N N 119.550 0.000 1 822 105 107 LEU H H 8.746 0.010 1 823 105 107 LEU HA H 3.918 0.016 1 824 105 107 LEU HB2 H 1.769 0.008 2 825 105 107 LEU HB3 H 1.402 0.015 2 826 105 107 LEU HD1 H 0.486 0.014 2 827 105 107 LEU HD2 H 0.654 0.023 2 828 105 107 LEU C C 178.233 0.019 1 829 105 107 LEU CA C 57.734 0.113 1 830 105 107 LEU CB C 42.020 0.113 1 831 105 107 LEU CD1 C 23.373 0.131 2 832 105 107 LEU CD2 C 26.077 0.019 2 833 105 107 LEU N N 122.688 0.000 1 834 106 108 ARG H H 8.684 0.005 1 835 106 108 ARG HA H 3.650 0.015 1 836 106 108 ARG HB3 H 1.577 0.000 1 837 106 108 ARG HG3 H 1.907 0.012 1 838 106 108 ARG HD3 H 3.163 0.011 1 839 106 108 ARG C C 178.742 0.000 1 840 106 108 ARG CA C 59.963 0.000 1 841 106 108 ARG CB C 30.046 0.000 1 842 106 108 ARG CG C 27.903 0.000 1 843 106 108 ARG CD C 43.649 0.000 1 844 106 108 ARG N N 118.835 0.000 1 845 107 109 HIS H H 7.691 0.014 1 846 107 109 HIS HA H 4.267 0.000 1 847 107 109 HIS HB2 H 3.288 0.000 2 848 107 109 HIS HB3 H 3.174 0.000 2 849 107 109 HIS C C 177.244 0.009 1 850 107 109 HIS CA C 60.152 0.038 1 851 107 109 HIS CB C 30.575 0.076 1 852 107 109 HIS N N 119.258 0.000 1 853 108 110 VAL H H 7.599 0.006 1 854 108 110 VAL HA H 3.438 0.013 1 855 108 110 VAL HB H 1.780 0.022 1 856 108 110 VAL HG1 H 0.128 0.017 2 857 108 110 VAL HG2 H 0.581 0.015 2 858 108 110 VAL C C 177.998 0.028 1 859 108 110 VAL CA C 66.431 0.132 1 860 108 110 VAL CB C 31.424 0.121 1 861 108 110 VAL CG1 C 20.177 0.071 2 862 108 110 VAL CG2 C 22.735 0.112 2 863 108 110 VAL N N 118.996 0.000 1 864 109 111 MET H H 7.911 0.011 1 865 109 111 MET HE H 1.719 0.004 1 866 109 111 MET C C 179.119 0.019 1 867 109 111 MET CA C 56.979 0.038 1 868 109 111 MET CB C 29.253 0.113 1 869 109 111 MET CE C 16.098 0.020 1 870 109 111 MET N N 114.880 0.000 1 871 110 112 THR H H 8.353 0.015 1 872 110 112 THR HA H 4.229 0.000 1 873 110 112 THR HB H 4.000 0.009 1 874 110 112 THR HG2 H 1.143 0.015 1 875 110 112 THR C C 178.506 0.009 1 876 110 112 THR CA C 66.573 0.113 1 877 110 112 THR CB C 68.575 0.076 1 878 110 112 THR CG2 C 21.671 0.046 1 879 110 112 THR N N 116.943 0.000 1 880 111 113 ASN H H 8.053 0.009 1 881 111 113 ASN HA H 4.362 0.000 1 882 111 113 ASN HB2 H 2.922 0.005 2 883 111 113 ASN HB3 H 2.754 0.008 2 884 111 113 ASN C C 177.197 0.019 1 885 111 113 ASN CA C 55.959 0.000 1 886 111 113 ASN CB C 37.223 0.000 1 887 111 113 ASN N N 123.829 0.000 1 888 112 114 LEU H H 7.794 0.015 1 889 112 114 LEU HA H 4.170 0.012 1 890 112 114 LEU HB2 H 1.767 0.009 2 891 112 114 LEU HB3 H 1.550 0.018 2 892 112 114 LEU HD1 H 0.678 0.008 2 893 112 114 LEU HD2 H 0.631 0.012 2 894 112 114 LEU C C 176.377 0.028 1 895 112 114 LEU CA C 55.505 0.000 1 896 112 114 LEU CB C 42.360 0.000 1 897 112 114 LEU CD1 C 23.283 0.005 2 898 112 114 LEU CD2 C 25.654 0.000 2 899 112 114 LEU N N 119.036 0.000 1 900 113 115 GLY H H 7.741 0.005 1 901 113 115 GLY HA2 H 4.169 0.004 2 902 113 115 GLY HA3 H 3.644 0.013 2 903 113 115 GLY C C 174.248 0.009 1 904 113 115 GLY CA C 45.307 0.076 1 905 113 115 GLY N N 106.045 0.000 1 906 114 116 GLU H H 7.980 0.012 1 907 114 116 GLU HA H 4.310 0.010 1 908 114 116 GLU HB3 H 1.563 0.014 1 909 114 116 GLU HG3 H 1.872 0.000 1 910 114 116 GLU C C 174.993 0.000 1 911 114 116 GLU CA C 54.637 0.113 1 912 114 116 GLU CB C 31.217 0.038 1 913 114 116 GLU CG C 35.551 0.000 1 914 114 116 GLU N N 120.556 0.000 1 915 115 117 LYS H H 8.613 0.007 1 916 115 117 LYS HA H 4.334 0.000 1 917 115 117 LYS HB2 H 1.691 0.000 2 918 115 117 LYS HB3 H 1.603 0.002 2 919 115 117 LYS HG2 H 1.317 0.007 2 920 115 117 LYS HG3 H 1.258 0.014 2 921 115 117 LYS HE3 H 2.898 0.000 1 922 115 117 LYS C C 175.285 0.066 1 923 115 117 LYS CA C 55.581 0.076 1 924 115 117 LYS CB C 31.973 0.113 1 925 115 117 LYS N N 124.986 0.000 1 926 116 118 LEU H H 8.066 0.005 1 927 116 118 LEU HA H 4.688 0.005 1 928 116 118 LEU HB2 H 1.569 0.019 2 929 116 118 LEU HB3 H 1.390 0.003 2 930 116 118 LEU HD1 H 0.637 0.006 2 931 116 118 LEU HD2 H 0.662 0.008 2 932 116 118 LEU C C 178.365 0.019 1 933 116 118 LEU CA C 54.348 0.136 1 934 116 118 LEU CB C 44.289 0.067 1 935 116 118 LEU CD1 C 27.080 0.091 2 936 116 118 LEU CD2 C 24.443 0.124 2 937 116 118 LEU N N 125.243 0.000 1 938 117 119 THR H H 9.228 0.015 1 939 117 119 THR HA H 4.713 0.011 1 940 117 119 THR HB H 4.425 0.004 1 941 117 119 THR HG2 H 1.285 0.022 1 942 117 119 THR C C 175.539 0.000 1 943 117 119 THR CA C 60.756 0.189 1 944 117 119 THR CB C 71.144 0.076 1 945 117 119 THR CG2 C 21.767 0.063 1 946 117 119 THR N N 114.324 0.000 1 947 118 120 ASP H H 8.919 0.011 1 948 118 120 ASP HA H 4.155 0.008 1 949 118 120 ASP N N 121.016 0.000 1 950 119 121 GLU H H 8.919 0.000 1 951 119 121 GLU C C 179.204 0.013 1 952 119 121 GLU CA C 58.070 0.004 1 953 119 121 GLU CB C 29.044 0.000 1 954 119 121 GLU CG C 36.732 0.169 1 955 119 121 GLU N N 121.016 0.000 1 956 120 122 GLU H H 7.732 0.012 1 957 120 122 GLU HA H 4.001 0.000 1 958 120 122 GLU HB2 H 1.891 0.000 2 959 120 122 GLU HB3 H 1.929 0.000 2 960 120 122 GLU HG2 H 2.347 0.000 2 961 120 122 GLU HG3 H 2.204 0.000 2 962 120 122 GLU C C 180.329 0.013 1 963 120 122 GLU CA C 59.091 0.114 1 964 120 122 GLU CB C 30.638 0.000 1 965 120 122 GLU CG C 38.138 0.000 1 966 120 122 GLU N N 120.566 0.000 1 967 121 123 VAL H H 8.104 0.004 1 968 121 123 VAL HA H 3.465 0.020 1 969 121 123 VAL HB H 2.185 0.000 1 970 121 123 VAL HG1 H 1.004 0.016 2 971 121 123 VAL HG2 H 0.878 0.023 2 972 121 123 VAL C C 177.477 0.027 1 973 121 123 VAL CA C 67.171 0.114 1 974 121 123 VAL CB C 31.434 0.114 1 975 121 123 VAL CG1 C 23.854 0.000 2 976 121 123 VAL CG2 C 22.617 0.000 2 977 121 123 VAL N N 121.875 0.000 1 978 122 124 ASP H H 8.089 0.004 1 979 122 124 ASP HA H 4.335 0.020 1 980 122 124 ASP HB2 H 2.794 0.000 2 981 122 124 ASP HB3 H 2.672 0.021 2 982 122 124 ASP C C 179.298 0.000 1 983 122 124 ASP CA C 57.839 0.000 1 984 122 124 ASP CB C 40.312 0.000 1 985 122 124 ASP N N 120.566 0.000 1 986 123 125 GLU H H 8.105 0.004 1 987 123 125 GLU HA H 4.049 0.000 1 988 123 125 GLU HB3 H 2.138 0.000 1 989 123 125 GLU HG3 H 2.356 0.000 1 990 123 125 GLU C C 178.749 0.013 1 991 123 125 GLU CA C 59.318 0.000 1 992 123 125 GLU CB C 29.386 0.114 1 993 123 125 GLU N N 119.821 0.000 1 994 124 126 MET H H 7.726 0.003 1 995 124 126 MET HE H 0.633 0.005 1 996 124 126 MET C C 180.865 0.013 1 997 124 126 MET CA C 60.684 0.000 1 998 124 126 MET CB C 33.141 0.000 1 999 124 126 MET CE C 15.581 0.003 1 1000 124 126 MET N N 119.288 0.107 1 1001 125 127 ILE HA H 3.729 0.025 1 1002 125 127 ILE HB H 2.367 0.014 1 1003 125 127 ILE HG12 H 1.465 0.002 2 1004 125 127 ILE HG13 H 1.593 0.009 2 1005 125 127 ILE HG2 H 0.707 0.005 1 1006 125 127 ILE HD1 H 0.723 0.015 1 1007 125 127 ILE C C 177.341 0.000 1 1008 125 127 ILE CA C 63.801 0.145 1 1009 125 127 ILE CB C 35.565 0.073 1 1010 125 127 ILE CG1 C 27.404 0.034 1 1011 125 127 ILE CG2 C 16.190 0.099 1 1012 125 127 ILE CD1 C 10.244 0.042 1 1013 126 128 ARG H H 8.380 0.005 1 1014 126 128 ARG C C 179.164 0.000 1 1015 126 128 ARG CA C 59.924 0.000 1 1016 126 128 ARG CB C 29.865 0.000 1 1017 126 128 ARG N N 118.555 0.013 1 1018 127 129 GLU HA H 3.925 0.000 1 1019 127 129 GLU HB2 H 2.329 0.015 2 1020 127 129 GLU HB3 H 2.113 0.019 2 1021 127 129 GLU HG2 H 2.583 0.008 2 1022 127 129 GLU HG3 H 2.556 0.000 2 1023 127 129 GLU CA C 59.057 0.000 1 1024 127 129 GLU CB C 30.828 0.000 1 1025 127 129 GLU CG C 36.676 0.000 1 1026 128 130 ALA H H 7.152 0.008 1 1027 128 130 ALA HA H 4.417 0.007 1 1028 128 130 ALA HB H 1.146 0.017 1 1029 128 130 ALA C C 177.885 0.009 1 1030 128 130 ALA CA C 51.955 0.000 1 1031 128 130 ALA CB C 22.567 0.000 1 1032 128 130 ALA N N 116.764 0.000 1 1033 129 131 ASP H H 8.007 0.005 1 1034 129 131 ASP HA H 4.477 0.018 1 1035 129 131 ASP HB3 H 2.560 0.015 1 1036 129 131 ASP C C 175.935 0.000 1 1037 129 131 ASP CA C 54.515 0.008 1 1038 129 131 ASP CB C 40.745 0.127 1 1039 129 131 ASP N N 117.762 0.046 1 1040 130 132 ILE H H 8.412 0.012 1 1041 130 132 ILE HA H 3.864 0.019 1 1042 130 132 ILE HB H 1.920 0.008 1 1043 130 132 ILE HG12 H 1.181 0.019 2 1044 130 132 ILE HG13 H 1.618 0.023 2 1045 130 132 ILE HG2 H 0.863 0.006 1 1046 130 132 ILE HD1 H 0.815 0.017 1 1047 130 132 ILE C C 177.764 0.000 1 1048 130 132 ILE CA C 63.548 0.123 1 1049 130 132 ILE CB C 38.648 0.126 1 1050 130 132 ILE CG1 C 27.854 0.162 1 1051 130 132 ILE CG2 C 17.260 0.083 1 1052 130 132 ILE CD1 C 12.630 0.064 1 1053 130 132 ILE N N 128.249 0.000 1 1054 131 133 ASP H H 8.254 0.010 1 1055 131 133 ASP HA H 4.534 0.000 1 1056 131 133 ASP HB2 H 3.020 0.022 2 1057 131 133 ASP HB3 H 2.628 0.005 2 1058 131 133 ASP C C 178.313 0.026 1 1059 131 133 ASP CA C 53.884 0.208 1 1060 131 133 ASP CB C 39.962 0.000 1 1061 131 133 ASP N N 116.430 0.000 1 1062 132 134 GLY H H 7.547 0.012 1 1063 132 134 GLY HA2 H 3.964 0.010 2 1064 132 134 GLY HA3 H 3.793 0.013 2 1065 132 134 GLY C C 175.211 0.007 1 1066 132 134 GLY CA C 47.603 0.032 1 1067 132 134 GLY N N 108.460 0.058 1 1068 133 135 ASP H H 8.339 0.009 1 1069 133 135 ASP HA H 4.463 0.004 1 1070 133 135 ASP HB2 H 2.879 0.026 2 1071 133 135 ASP HB3 H 2.468 0.012 2 1072 133 135 ASP C C 177.691 0.031 1 1073 133 135 ASP CA C 53.814 0.029 1 1074 133 135 ASP CB C 40.298 0.022 1 1075 133 135 ASP N N 120.909 0.000 1 1076 134 136 GLY H H 10.396 0.006 1 1077 134 136 GLY HA2 H 3.998 0.009 2 1078 134 136 GLY HA3 H 3.391 0.016 2 1079 134 136 GLY C C 172.722 0.026 1 1080 134 136 GLY CA C 46.037 0.066 1 1081 134 136 GLY N N 112.704 0.000 1 1082 135 137 GLN H H 7.975 0.015 1 1083 135 137 GLN HA H 4.864 0.012 1 1084 135 137 GLN HB3 H 1.701 0.010 1 1085 135 137 GLN HG3 H 1.942 0.004 1 1086 135 137 GLN C C 174.760 0.026 1 1087 135 137 GLN CA C 53.321 0.066 1 1088 135 137 GLN CB C 32.065 0.000 1 1089 135 137 GLN N N 114.799 0.000 1 1090 136 138 VAL H H 9.169 0.012 1 1091 136 138 VAL HA H 5.208 0.028 1 1092 136 138 VAL HB H 2.464 0.022 1 1093 136 138 VAL HG1 H 1.093 0.005 2 1094 136 138 VAL HG2 H 1.274 0.018 2 1095 136 138 VAL C C 175.831 0.052 1 1096 136 138 VAL CA C 61.817 0.168 1 1097 136 138 VAL CB C 33.674 0.086 1 1098 136 138 VAL CG1 C 22.456 0.216 2 1099 136 138 VAL CG2 C 21.909 0.006 2 1100 136 138 VAL N N 125.364 0.000 1 1101 137 139 ASN H H 9.652 0.009 1 1102 137 139 ASN HB3 H 3.293 0.008 1 1103 137 139 ASN C C 174.737 0.004 1 1104 137 139 ASN CA C 51.351 0.050 1 1105 137 139 ASN CB C 38.323 0.033 1 1106 137 139 ASN N N 129.155 0.000 1 1107 138 140 TYR H H 8.460 0.020 1 1108 138 140 TYR HA H 3.279 0.014 1 1109 138 140 TYR HB2 H 2.322 0.017 2 1110 138 140 TYR HB3 H 2.027 0.010 2 1111 138 140 TYR HD1 H 6.274 0.006 1 1112 138 140 TYR HD2 H 6.274 0.006 1 1113 138 140 TYR HE1 H 6.480 0.014 1 1114 138 140 TYR HE2 H 6.480 0.014 1 1115 138 140 TYR C C 176.174 0.008 1 1116 138 140 TYR CA C 62.574 0.070 1 1117 138 140 TYR CB C 37.730 0.070 1 1118 138 140 TYR CD1 C 132.139 0.000 1 1119 138 140 TYR CD2 C 132.139 0.000 1 1120 138 140 TYR CE1 C 117.977 0.020 1 1121 138 140 TYR CE2 C 117.977 0.020 1 1122 138 140 TYR N N 118.504 0.002 1 1123 139 141 GLU H H 8.136 0.013 1 1124 139 141 GLU HA H 3.548 0.010 1 1125 139 141 GLU HB3 H 1.996 0.017 1 1126 139 141 GLU HG3 H 2.280 0.000 1 1127 139 141 GLU C C 180.265 0.008 1 1128 139 141 GLU CA C 60.486 0.070 1 1129 139 141 GLU CB C 28.991 0.152 1 1130 139 141 GLU CG C 36.563 0.000 1 1131 139 141 GLU N N 118.644 0.000 1 1132 140 142 GLU H H 8.798 0.014 1 1133 140 142 GLU HA H 3.888 0.015 1 1134 140 142 GLU HB2 H 2.376 0.000 2 1135 140 142 GLU HB3 H 2.138 0.000 2 1136 140 142 GLU HG2 H 2.821 0.021 2 1137 140 142 GLU HG3 H 2.452 0.025 2 1138 140 142 GLU C C 179.627 0.033 1 1139 140 142 GLU CA C 58.677 0.000 1 1140 140 142 GLU CB C 29.727 0.000 1 1141 140 142 GLU CG C 37.351 0.000 1 1142 140 142 GLU N N 120.030 0.000 1 1143 141 143 PHE H H 8.633 0.009 1 1144 141 143 PHE HA H 3.697 0.021 1 1145 141 143 PHE HB2 H 3.367 0.016 2 1146 141 143 PHE HB3 H 3.227 0.015 2 1147 141 143 PHE HD1 H 7.080 0.015 1 1148 141 143 PHE HD2 H 7.080 0.015 1 1149 141 143 PHE HE1 H 7.591 0.018 1 1150 141 143 PHE HE2 H 7.591 0.018 1 1151 141 143 PHE C C 176.952 0.025 1 1152 141 143 PHE CA C 62.052 0.035 1 1153 141 143 PHE CB C 40.131 0.035 1 1154 141 143 PHE CD1 C 131.998 0.155 1 1155 141 143 PHE CD2 C 131.998 0.155 1 1156 141 143 PHE CE1 C 131.945 0.177 1 1157 141 143 PHE CE2 C 131.945 0.177 1 1158 141 143 PHE N N 123.154 0.000 1 1159 142 144 VAL H H 8.894 0.012 1 1160 142 144 VAL HA H 2.956 0.020 1 1161 142 144 VAL HB H 1.747 0.015 1 1162 142 144 VAL HG1 H 0.343 0.016 2 1163 142 144 VAL HG2 H 0.638 0.015 2 1164 142 144 VAL C C 179.627 0.017 1 1165 142 144 VAL CA C 67.243 0.061 1 1166 142 144 VAL CB C 31.140 0.071 1 1167 142 144 VAL CG1 C 23.326 0.019 2 1168 142 144 VAL CG2 C 21.645 0.136 2 1169 142 144 VAL N N 120.046 0.000 1 1170 143 145 GLN H H 7.627 0.012 1 1171 143 145 GLN HA H 3.776 0.026 1 1172 143 145 GLN HB2 H 2.332 0.015 2 1173 143 145 GLN HB3 H 1.986 0.000 2 1174 143 145 GLN C C 178.443 0.008 1 1175 143 145 GLN CA C 59.129 0.035 1 1176 143 145 GLN CB C 27.743 0.035 1 1177 143 145 GLN CG C 33.752 0.000 1 1178 143 145 GLN N N 118.996 0.000 1 1179 144 146 MET H H 7.179 0.014 1 1180 144 146 MET HA H 4.169 0.004 1 1181 144 146 MET HB2 H 1.686 0.012 2 1182 144 146 MET HB3 H 1.467 0.008 2 1183 144 146 MET HG2 H 1.109 0.021 2 1184 144 146 MET HG3 H 0.675 0.009 2 1185 144 146 MET HE H 1.855 0.012 1 1186 144 146 MET C C 178.418 0.000 1 1187 144 146 MET CA C 56.137 0.104 1 1188 144 146 MET CB C 31.095 0.033 1 1189 144 146 MET CE C 19.554 0.006 1 1190 144 146 MET N N 116.361 0.098 1 1191 145 147 MET H H 7.776 0.011 1 1192 145 147 MET HA H 4.334 0.000 1 1193 145 147 MET HG3 H 1.520 0.000 1 1194 145 147 MET HE H 2.032 0.001 1 1195 145 147 MET C C 177.217 0.008 1 1196 145 147 MET CA C 55.296 0.086 1 1197 145 147 MET CB C 34.458 0.002 1 1198 145 147 MET CG C 32.852 0.000 1 1199 145 147 MET CE C 16.889 0.000 1 1200 145 147 MET N N 115.373 0.000 1 1201 146 148 THR H H 7.736 0.008 1 1202 146 148 THR HA H 4.239 0.022 1 1203 146 148 THR HB H 4.412 0.000 1 1204 146 148 THR HG2 H 1.036 0.017 1 1205 146 148 THR C C 175.378 0.041 1 1206 146 148 THR CA C 61.625 0.145 1 1207 146 148 THR CB C 70.817 0.025 1 1208 146 148 THR CG2 C 21.686 0.213 1 1209 146 148 THR N N 107.988 0.142 1 1210 147 149 GLY H H 7.793 0.004 1 1211 147 149 GLY C C 174.046 0.000 1 1212 147 149 GLY CA C 45.544 0.000 1 1213 147 149 GLY N N 110.157 0.000 1 1214 150 152 THR HA H 4.239 0.000 1 1215 150 152 THR HG2 H 1.165 0.013 1 1216 150 152 THR C C 174.397 0.000 1 1217 150 152 THR CA C 61.260 0.106 1 1218 150 152 THR CB C 70.358 0.000 1 1219 150 152 THR CG2 C 22.394 0.078 1 1220 151 153 ALA H H 8.618 0.008 1 1221 151 153 ALA HA H 4.288 0.013 1 1222 151 153 ALA HB H 1.368 0.018 1 1223 151 153 ALA C C 177.678 0.013 1 1224 151 153 ALA CA C 52.148 0.000 1 1225 151 153 ALA CB C 19.419 0.040 1 1226 151 153 ALA N N 126.304 0.000 1 1227 152 154 ALA H H 8.354 0.009 1 1228 152 154 ALA HA H 4.118 0.003 1 1229 152 154 ALA HB H 1.349 0.022 1 1230 152 154 ALA C C 178.823 0.007 1 1231 152 154 ALA CA C 53.494 0.020 1 1232 152 154 ALA CB C 18.757 0.242 1 1233 152 154 ALA N N 123.861 0.000 1 1234 153 155 GLY H H 9.028 0.006 1 1235 153 155 GLY HA2 H 4.001 0.000 2 1236 153 155 GLY HA3 H 4.020 0.000 2 1237 153 155 GLY C C 174.389 0.021 1 1238 153 155 GLY CA C 45.131 0.000 1 1239 153 155 GLY N N 109.984 0.000 1 1240 154 156 SER H H 7.962 0.005 1 1241 154 156 SER HA H 4.255 0.016 1 1242 154 156 SER HB3 H 3.859 0.000 1 1243 154 156 SER C C 177.929 0.000 1 1244 154 156 SER CA C 59.379 0.125 1 1245 154 156 SER CB C 64.090 0.039 1 1246 154 156 SER N N 113.934 0.000 1 1247 155 157 GLY H H 9.451 0.011 1 1248 155 157 GLY HA2 H 3.955 0.007 2 1249 155 157 GLY HA3 H 3.722 0.013 2 1250 155 157 GLY C C 175.891 0.000 1 1251 155 157 GLY CA C 47.646 0.037 1 1252 155 157 GLY N N 115.337 0.000 1 1253 156 158 TRP H H 8.542 0.013 1 1254 156 158 TRP HA H 4.271 0.019 1 1255 156 158 TRP HB2 H 3.084 0.010 2 1256 156 158 TRP HB3 H 3.121 0.021 2 1257 156 158 TRP HD1 H 7.719 0.013 1 1258 156 158 TRP HE1 H 10.911 0.011 1 1259 156 158 TRP HE3 H 7.315 0.013 1 1260 156 158 TRP HZ2 H 7.056 0.018 1 1261 156 158 TRP HZ3 H 6.952 0.014 1 1262 156 158 TRP HH2 H 7.003 0.027 1 1263 156 158 TRP C C 178.947 0.011 1 1264 156 158 TRP CA C 60.164 0.083 1 1265 156 158 TRP CB C 29.603 0.000 1 1266 156 158 TRP CD1 C 128.690 0.039 1 1267 156 158 TRP CE3 C 120.843 0.045 1 1268 156 158 TRP CZ2 C 113.664 0.037 1 1269 156 158 TRP CZ3 C 120.908 0.019 1 1270 156 158 TRP CH2 C 122.445 0.040 1 1271 156 158 TRP N N 119.600 0.000 1 1272 156 158 TRP NE1 N 130.476 0.000 1 1273 157 159 ARG H H 7.747 0.012 1 1274 157 159 ARG HA H 3.982 0.000 1 1275 157 159 ARG HB3 H 1.938 0.000 1 1276 157 159 ARG HG3 H 1.691 0.000 1 1277 157 159 ARG HD3 H 3.203 0.000 1 1278 157 159 ARG C C 177.894 0.070 1 1279 157 159 ARG CA C 59.338 0.000 1 1280 157 159 ARG CB C 30.057 0.119 1 1281 157 159 ARG CG C 28.241 0.000 1 1282 157 159 ARG CD C 43.649 0.000 1 1283 157 159 ARG N N 118.583 0.000 1 1284 158 160 LYS H H 7.529 0.005 1 1285 158 160 LYS HA H 3.943 0.012 1 1286 158 160 LYS HB3 H 1.907 0.006 1 1287 158 160 LYS HG3 H 1.682 0.000 1 1288 158 160 LYS HD3 H 1.387 0.000 1 1289 158 160 LYS HE3 H 2.813 0.000 1 1290 158 160 LYS C C 176.973 0.000 1 1291 158 160 LYS CA C 60.374 0.059 1 1292 158 160 LYS CB C 32.291 0.059 1 1293 158 160 LYS N N 117.033 0.000 1 1294 159 161 ILE H H 7.348 0.015 1 1295 159 161 ILE HA H 3.544 0.015 1 1296 159 161 ILE HB H 1.976 0.017 1 1297 159 161 ILE HG12 H 0.783 0.016 2 1298 159 161 ILE HG13 H 1.562 0.008 2 1299 159 161 ILE HG2 H 1.139 0.020 1 1300 159 161 ILE HD1 H 0.389 0.018 1 1301 159 161 ILE C C 176.894 0.000 1 1302 159 161 ILE CA C 65.516 0.181 1 1303 159 161 ILE CB C 37.804 0.119 1 1304 159 161 ILE CG1 C 28.991 0.028 1 1305 159 161 ILE CG2 C 18.468 0.134 1 1306 159 161 ILE CD1 C 13.442 0.071 1 1307 159 161 ILE N N 116.553 0.098 1 1308 160 162 LYS H H 8.225 0.012 1 1309 160 162 LYS HA H 4.039 0.011 1 1310 160 162 LYS HB3 H 1.971 0.006 1 1311 160 162 LYS HG3 H 1.682 0.000 1 1312 160 162 LYS C C 178.566 0.018 1 1313 160 162 LYS CA C 60.374 0.059 1 1314 160 162 LYS CB C 32.818 0.000 1 1315 160 162 LYS N N 119.278 0.000 1 1316 161 163 LEU H H 8.057 0.005 1 1317 161 163 LEU HA H 4.060 0.001 1 1318 161 163 LEU HB3 H 1.995 0.000 1 1319 161 163 LEU HD1 H 1.374 0.004 2 1320 161 163 LEU HD2 H 0.878 0.020 2 1321 161 163 LEU C C 178.977 0.000 1 1322 161 163 LEU CA C 58.024 0.185 1 1323 161 163 LEU CB C 41.982 0.037 1 1324 161 163 LEU CG C 27.228 0.000 1 1325 161 163 LEU CD1 C 26.216 0.000 2 1326 161 163 LEU CD2 C 23.180 0.000 2 1327 161 163 LEU N N 117.056 0.007 1 1328 162 164 ALA H H 8.170 0.011 1 1329 162 164 ALA HA H 4.092 0.016 1 1330 162 164 ALA HB H 1.403 0.024 1 1331 162 164 ALA C C 178.374 0.040 1 1332 162 164 ALA CA C 55.790 0.114 1 1333 162 164 ALA CB C 18.325 0.221 1 1334 162 164 ALA N N 121.814 0.000 1 1335 163 165 VAL H H 8.499 0.017 1 1336 163 165 VAL HA H 3.618 0.012 1 1337 163 165 VAL HB H 2.205 0.014 1 1338 163 165 VAL HG1 H 0.836 0.011 2 1339 163 165 VAL HG2 H 1.215 0.010 2 1340 163 165 VAL C C 178.362 0.026 1 1341 163 165 VAL CA C 66.272 0.008 1 1342 163 165 VAL CB C 32.037 0.121 1 1343 163 165 VAL CG1 C 21.530 0.164 2 1344 163 165 VAL CG2 C 24.190 0.040 2 1345 163 165 VAL N N 115.449 0.000 1 1346 164 166 ARG H H 8.165 0.013 1 1347 164 166 ARG HA H 4.197 0.012 1 1348 164 166 ARG HB3 H 1.942 0.022 1 1349 164 166 ARG HG3 H 1.796 0.000 1 1350 164 166 ARG C C 178.938 0.000 1 1351 164 166 ARG CA C 57.683 0.176 1 1352 164 166 ARG CB C 29.834 0.176 1 1353 164 166 ARG N N 115.775 0.000 1 1354 165 167 GLY H H 8.455 0.010 1 1355 165 167 GLY HA2 H 4.001 0.008 2 1356 165 167 GLY HA3 H 3.671 0.026 2 1357 165 167 GLY C C 173.134 0.022 1 1358 165 167 GLY CA C 46.742 0.000 1 1359 165 167 GLY N N 105.570 0.000 1 1360 166 168 ALA H H 7.826 0.012 1 1361 166 168 ALA HA H 4.342 0.011 1 1362 166 168 ALA C C 176.155 0.026 1 1363 166 168 ALA CA C 51.773 0.000 1 1364 166 168 ALA CB C 19.478 0.000 1 1365 166 168 ALA N N 120.648 0.156 1 1366 167 169 GLN H H 7.498 0.008 1 1367 167 169 GLN HA H 4.277 0.009 1 1368 167 169 GLN HB2 H 2.090 0.000 2 1369 167 169 GLN HB3 H 1.948 0.000 2 1370 167 169 GLN HG3 H 2.402 0.021 1 1371 167 169 GLN C C 175.571 0.000 1 1372 167 169 GLN CA C 55.927 0.059 1 1373 167 169 GLN CB C 30.185 0.176 1 1374 167 169 GLN CG C 33.752 0.000 1 1375 167 169 GLN N N 117.315 0.000 1 1376 168 170 ALA H H 8.534 0.004 1 1377 168 170 ALA HA H 4.279 0.017 1 1378 168 170 ALA HB H 1.340 0.011 1 1379 168 170 ALA C C 177.227 0.014 1 1380 168 170 ALA CA C 52.066 0.059 1 1381 168 170 ALA CB C 19.706 0.183 1 1382 168 170 ALA N N 126.706 0.000 1 1383 169 171 LYS H H 8.344 0.006 1 1384 169 171 LYS HA H 4.201 0.000 1 1385 169 171 LYS HB2 H 1.406 0.000 2 1386 169 171 LYS HB3 H 1.670 0.017 2 1387 169 171 LYS HE3 H 2.927 0.000 1 1388 169 171 LYS C C 176.392 0.027 1 1389 169 171 LYS CA C 56.395 0.059 1 1390 169 171 LYS CB C 32.935 0.117 1 1391 169 171 LYS CG C 24.529 0.000 1 1392 169 171 LYS CD C 29.140 0.000 1 1393 169 171 LYS CE C 42.299 0.000 1 1394 169 171 LYS N N 120.880 0.014 1 1395 170 172 ARG H H 8.509 0.004 1 1396 170 172 ARG HG2 H 1.853 0.000 1 1397 170 172 ARG C C 175.469 0.007 1 1398 170 172 ARG CA C 56.117 0.000 1 1399 170 172 ARG CB C 30.711 0.000 1 1400 170 172 ARG N N 124.713 0.000 1 1401 171 173 LYS H H 8.079 0.003 1 1402 171 173 LYS C C 181.310 0.000 1 1403 171 173 LYS CA C 57.910 0.000 1 1404 171 173 LYS CB C 33.543 0.000 1 1405 171 173 LYS N N 128.205 0.000 1 stop_ save_