data_25533 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of EGF domains 8 to 11 of human Notch-1 ; _BMRB_accession_number 25533 _BMRB_flat_file_name bmr25533.str _Entry_type original _Submission_date 2015-03-12 _Accession_date 2015-03-17 _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 Handford Penny A. . 2 Redfield Christina . . 3 Weisshuhn Philip C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 682 "13C chemical shifts" 524 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 update BMRB 'update entry citation' 2015-06-04 original author 'original release' stop_ _Original_release_date 2015-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N assignments of EGF domains 8-11 of human Notch-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25930016 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weisshuhn Philip C. . 2 Handford Penny A. . 3 Redfield Christina . . stop_ _Journal_abbreviation 'Biomol. NMR assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 375 _Page_last 379 _Year 2015 _Details . loop_ _Keyword 'EGF domain' 'Human Notch-1' 'NMR resonance assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca-bound hN-1 8-11' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hN-1 8-11' $hN-1_8-11 'Ca2+, 1' $entity_CA 'Ca2+, 2' $entity_CA 'Ca2+, 3' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hN-1_8-11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hN-1_8-11 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; SADVDECQLMPNACQNGGTC HNTHGGYNCVCVNGWTGEDC SENIDDCASAACFHGATCHD RVASFYCECPHGRTGLLCHL NDACISNPCNEGSNCDTNPV NGKAICTCPSGYTGPACSQD VDECSLGANPCEHAGKCINT LGSFECQCLQGYTGPRCEI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ALA 3 3 ASP 4 4 VAL 5 5 ASP 6 6 GLU 7 7 CYS 8 8 GLN 9 9 LEU 10 10 MET 11 11 PRO 12 12 ASN 13 13 ALA 14 14 CYS 15 15 GLN 16 16 ASN 17 17 GLY 18 18 GLY 19 19 THR 20 20 CYS 21 21 HIS 22 22 ASN 23 23 THR 24 24 HIS 25 25 GLY 26 26 GLY 27 27 TYR 28 28 ASN 29 29 CYS 30 30 VAL 31 31 CYS 32 32 VAL 33 33 ASN 34 34 GLY 35 35 TRP 36 36 THR 37 37 GLY 38 38 GLU 39 39 ASP 40 40 CYS 41 41 SER 42 42 GLU 43 43 ASN 44 44 ILE 45 45 ASP 46 46 ASP 47 47 CYS 48 48 ALA 49 49 SER 50 50 ALA 51 51 ALA 52 52 CYS 53 53 PHE 54 54 HIS 55 55 GLY 56 56 ALA 57 57 THR 58 58 CYS 59 59 HIS 60 60 ASP 61 61 ARG 62 62 VAL 63 63 ALA 64 64 SER 65 65 PHE 66 66 TYR 67 67 CYS 68 68 GLU 69 69 CYS 70 70 PRO 71 71 HIS 72 72 GLY 73 73 ARG 74 74 THR 75 75 GLY 76 76 LEU 77 77 LEU 78 78 CYS 79 79 HIS 80 80 LEU 81 81 ASN 82 82 ASP 83 83 ALA 84 84 CYS 85 85 ILE 86 86 SER 87 87 ASN 88 88 PRO 89 89 CYS 90 90 ASN 91 91 GLU 92 92 GLY 93 93 SER 94 94 ASN 95 95 CYS 96 96 ASP 97 97 THR 98 98 ASN 99 99 PRO 100 100 VAL 101 101 ASN 102 102 GLY 103 103 LYS 104 104 ALA 105 105 ILE 106 106 CYS 107 107 THR 108 108 CYS 109 109 PRO 110 110 SER 111 111 GLY 112 112 TYR 113 113 THR 114 114 GLY 115 115 PRO 116 116 ALA 117 117 CYS 118 118 SER 119 119 GLN 120 120 ASP 121 121 VAL 122 122 ASP 123 123 GLU 124 124 CYS 125 125 SER 126 126 LEU 127 127 GLY 128 128 ALA 129 129 ASN 130 130 PRO 131 131 CYS 132 132 GLU 133 133 HIS 134 134 ALA 135 135 GLY 136 136 LYS 137 137 CYS 138 138 ILE 139 139 ASN 140 140 THR 141 141 LEU 142 142 GLY 143 143 SER 144 144 PHE 145 145 GLU 146 146 CYS 147 147 GLN 148 148 CYS 149 149 LEU 150 150 GLN 151 151 GLY 152 152 TYR 153 153 THR 154 154 GLY 155 155 PRO 156 156 ARG 157 157 CYS 158 158 GLU 159 159 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '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 _Gene_mnemonic $hN-1_8-11 Human 9606 Eukaryota Metazoa Homo sapiens TAN1 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 $hN-1_8-11 'recombinant technology' . Escherichia coli . pQE-30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_8-11_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hN-1_8-11 1 mM '[U-99% 15N]' 'Calcium ion' 30 mM 'natural abundance' D2O 5 % [U-2H] H2O 95 % 'natural abundance' stop_ save_ save_8-11_15N-13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hN-1_8-11 0.5 mM '[U-100% 13C; U-100% 15N]' 'Calcium ion' 30 mM 'natural abundance' D2O 5 % [U-2H] H2O 95 % '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_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model Omega _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model Omega _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $8-11_15N save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $8-11_15N save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $8-11_15N save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $8-11_15N save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $8-11_15N-13C save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $8-11_15N-13C save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $8-11_15N-13C save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $8-11_15N-13C save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $8-11_15N-13C save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $8-11_15N-13C save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $8-11_15N-13C save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $8-11_15N-13C save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $8-11_15N-13C 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' 120 . mM pH 6.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '3D HBHA(CO)NH' '3D HNCA' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $8-11_15N $8-11_15N-13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hN-1 8-11' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.344 0.004 1 2 2 2 ALA HB H 1.357 0.007 1 3 2 2 ALA C C 177.228 0.1 1 4 2 2 ALA CA C 52.665 0.064 1 5 2 2 ALA CB C 19.353 0.028 1 6 3 3 ASP H H 8.365 0.011 1 7 3 3 ASP HA H 4.575 0.004 1 8 3 3 ASP HB2 H 2.443 0.004 2 9 3 3 ASP HB3 H 2.444 0.005 2 10 3 3 ASP C C 175.618 0.1 1 11 3 3 ASP CA C 54.610 0.023 1 12 3 3 ASP CB C 42.594 0.051 1 13 3 3 ASP N N 119.041 0.1 1 14 4 4 VAL H H 7.806 0.006 1 15 4 4 VAL HA H 4.058 0.007 1 16 4 4 VAL HB H 1.892 0.01 1 17 4 4 VAL HG1 H 0.806 0.004 2 18 4 4 VAL HG2 H 0.760 0.002 2 19 4 4 VAL C C 174.108 0.1 1 20 4 4 VAL CA C 61.361 0.044 1 21 4 4 VAL CB C 34.087 0.084 1 22 4 4 VAL CG1 C 20.447 0.1 2 23 4 4 VAL CG2 C 21.109 0.1 2 24 4 4 VAL N N 120.512 0.078 1 25 5 5 ASP H H 8.698 0.021 1 26 5 5 ASP HA H 4.772 0.009 1 27 5 5 ASP HB2 H 2.348 0.001 2 28 5 5 ASP HB3 H 2.898 0.006 2 29 5 5 ASP C C 176.387 0.1 1 30 5 5 ASP CA C 51.974 0.042 1 31 5 5 ASP CB C 39.582 0.023 1 32 5 5 ASP N N 125.180 0.088 1 33 6 6 GLU H H 9.222 0.073 1 34 6 6 GLU HA H 3.627 0.009 1 35 6 6 GLU HB2 H 1.620 0.01 2 36 6 6 GLU HB3 H 1.544 0.01 2 37 6 6 GLU HG2 H 2.463 0.01 2 38 6 6 GLU HG3 H 2.127 0.01 2 39 6 6 GLU C C 177.418 0.1 1 40 6 6 GLU CA C 61.117 0.038 1 41 6 6 GLU CB C 29.277 0.002 1 42 6 6 GLU CG C 37.806 0.070 1 43 6 6 GLU N N 125.587 0.121 1 44 7 7 CYS H H 7.922 0.01 1 45 7 7 CYS HA H 4.148 0.002 1 46 7 7 CYS HB2 H 3.005 0.01 2 47 7 7 CYS HB3 H 3.161 0.01 2 48 7 7 CYS C C 177.083 0.1 1 49 7 7 CYS CA C 55.228 0.1 1 50 7 7 CYS CB C 36.345 0.1 1 51 7 7 CYS N N 112.893 0.1 1 52 8 8 GLN H H 7.281 0.024 1 53 8 8 GLN HA H 4.052 0.020 1 54 8 8 GLN HB2 H 1.876 0.010 2 55 8 8 GLN HB3 H 2.061 0.01 2 56 8 8 GLN HE21 H 7.589 0.01 1 57 8 8 GLN HE22 H 6.747 0.01 1 58 8 8 GLN HG2 H 2.325 0.01 2 59 8 8 GLN HG3 H 2.190 0.01 2 60 8 8 GLN C C 177.145 0.1 1 61 8 8 GLN CA C 57.116 0.007 1 62 8 8 GLN CB C 29.261 0.005 1 63 8 8 GLN CG C 33.993 0.1 1 64 8 8 GLN N N 116.763 0.062 1 65 8 8 GLN NE2 N 111.736 0.009 1 66 9 9 LEU H H 7.396 0.008 1 67 9 9 LEU HA H 4.102 0.001 1 68 9 9 LEU HB2 H 1.556 0.008 2 69 9 9 LEU HB3 H 1.526 0.01 2 70 9 9 LEU HD1 H 0.785 0.003 2 71 9 9 LEU HD2 H 0.777 0.01 2 72 9 9 LEU HG H 1.603 0.01 1 73 9 9 LEU C C 177.111 0.1 1 74 9 9 LEU CA C 56.201 0.007 1 75 9 9 LEU CB C 43.309 0.007 1 76 9 9 LEU CD1 C 25.084 0.1 2 77 9 9 LEU CD2 C 23.078 0.1 2 78 9 9 LEU CG C 26.837 0.1 1 79 9 9 LEU N N 117.104 0.069 1 80 10 10 MET H H 7.657 0.029 1 81 10 10 MET HA H 4.771 0.002 1 82 10 10 MET HB2 H 1.770 0.001 2 83 10 10 MET HB3 H 1.894 0.01 2 84 10 10 MET HE H 1.908 0.01 1 85 10 10 MET HG2 H 2.296 0.011 2 86 10 10 MET HG3 H 2.285 0.01 2 87 10 10 MET C C 173.178 0.1 1 88 10 10 MET CA C 52.746 0.007 1 89 10 10 MET CB C 33.181 0.027 1 90 10 10 MET CE C 16.961 0.1 1 91 10 10 MET CG C 31.576 0.017 1 92 10 10 MET N N 117.308 0.043 1 93 11 11 PRO HA H 4.311 0.01 1 94 11 11 PRO HB2 H 1.796 0.003 2 95 11 11 PRO HB3 H 2.257 0.008 2 96 11 11 PRO HD2 H 3.618 0.01 1 97 11 11 PRO HD3 H 3.618 0.01 1 98 11 11 PRO C C 177.370 0.1 1 99 11 11 PRO CA C 64.185 0.027 1 100 11 11 PRO CB C 31.889 0.009 1 101 11 11 PRO CD C 50.567 0.1 1 102 12 12 ASN H H 8.456 0.004 1 103 12 12 ASN HA H 4.720 0.01 1 104 12 12 ASN HB2 H 2.560 0.01 2 105 12 12 ASN HB3 H 2.771 0.01 2 106 12 12 ASN HD21 H 7.469 0.001 1 107 12 12 ASN HD22 H 6.805 0.001 1 108 12 12 ASN C C 174.412 0.1 1 109 12 12 ASN CA C 52.346 0.1 1 110 12 12 ASN CB C 38.226 0.1 1 111 12 12 ASN N N 115.281 0.086 1 112 12 12 ASN ND2 N 112.056 0.018 1 113 13 13 ALA H H 7.427 0.002 1 114 13 13 ALA HA H 3.797 0.002 1 115 13 13 ALA HB H 1.167 0.004 1 116 13 13 ALA C C 178.181 0.1 1 117 13 13 ALA CA C 55.557 0.1 1 118 13 13 ALA CB C 19.011 0.007 1 119 13 13 ALA N N 120.932 0.095 1 120 14 14 CYS H H 8.208 0.008 1 121 14 14 CYS HA H 4.707 0.01 1 122 14 14 CYS HB2 H 2.454 0.003 2 123 14 14 CYS HB3 H 2.252 0.01 2 124 14 14 CYS C C 173.677 0.1 1 125 14 14 CYS CA C 51.944 0.1 1 126 14 14 CYS CB C 38.977 0.1 1 127 14 14 CYS N N 111.807 0.102 1 128 15 15 GLN H H 8.172 0.009 1 129 15 15 GLN HA H 4.080 0.009 1 130 15 15 GLN HB2 H 1.854 0.01 2 131 15 15 GLN HB3 H 1.456 0.01 2 132 15 15 GLN HE21 H 6.713 0.01 1 133 15 15 GLN HE22 H 7.394 0.01 1 134 15 15 GLN C C 176.097 0.1 1 135 15 15 GLN CA C 55.624 0.007 1 136 15 15 GLN CB C 30.089 0.1 1 137 15 15 GLN N N 119.972 0.082 1 138 15 15 GLN NE2 N 112.058 0.006 1 139 16 16 ASN H H 8.918 0.009 1 140 16 16 ASN HA H 3.896 0.011 1 141 16 16 ASN C C 176.695 0.1 1 142 16 16 ASN CA C 54.879 0.012 1 143 16 16 ASN CB C 35.923 0.1 1 144 16 16 ASN N N 113.195 0.070 1 145 17 17 GLY H H 8.797 0.010 1 146 17 17 GLY HA2 H 3.926 0.01 2 147 17 17 GLY HA3 H 3.640 0.01 2 148 17 17 GLY C C 175.162 0.1 1 149 17 17 GLY CA C 45.630 0.007 1 150 17 17 GLY N N 106.469 0.061 1 151 18 18 GLY H H 7.284 0.002 1 152 18 18 GLY HA2 H 3.371 0.01 2 153 18 18 GLY HA3 H 4.318 0.01 2 154 18 18 GLY C C 171.698 0.1 1 155 18 18 GLY CA C 45.779 0.011 1 156 18 18 GLY N N 105.663 0.103 1 157 19 19 THR H H 8.651 0.006 1 158 19 19 THR HA H 4.393 0.001 1 159 19 19 THR HB H 3.955 0.008 1 160 19 19 THR HG2 H 1.057 0.001 1 161 19 19 THR C C 172.608 0.1 1 162 19 19 THR CA C 61.921 0.030 1 163 19 19 THR CB C 70.958 0.030 1 164 19 19 THR CG2 C 21.738 0.006 1 165 19 19 THR N N 115.729 0.062 1 166 20 20 CYS H H 8.906 0.010 1 167 20 20 CYS HA H 4.996 0.001 1 168 20 20 CYS HB2 H 2.780 0.01 2 169 20 20 CYS HB3 H 2.987 0.01 2 170 20 20 CYS C C 173.877 0.1 1 171 20 20 CYS CA C 57.788 0.003 1 172 20 20 CYS CB C 38.393 0.1 1 173 20 20 CYS N N 128.229 0.071 1 174 21 21 HIS H H 9.580 0.011 1 175 21 21 HIS HA H 4.867 0.007 1 176 21 21 HIS HB2 H 3.104 0.011 1 177 21 21 HIS HD1 H 7.078 0.01 1 178 21 21 HIS C C 173.454 0.1 1 179 21 21 HIS CA C 54.813 0.1 1 180 21 21 HIS CB C 31.224 0.005 1 181 21 21 HIS N N 128.134 0.058 1 182 22 22 ASN H H 9.160 0.008 1 183 22 22 ASN HA H 4.878 0.003 1 184 22 22 ASN HB2 H 2.698 0.004 2 185 22 22 ASN HB3 H 2.953 0.01 2 186 22 22 ASN C C 175.326 0.1 1 187 22 22 ASN CA C 54.719 0.014 1 188 22 22 ASN CB C 39.688 0.009 1 189 22 22 ASN N N 124.271 0.127 1 190 23 23 THR H H 8.236 0.025 1 191 23 23 THR HG2 H 1.008 0.003 1 192 23 23 THR C C 174.591 0.1 1 193 23 23 THR CA C 59.880 0.1 1 194 23 23 THR CG2 C 19.226 0.1 1 195 23 23 THR N N 116.266 0.120 1 196 24 24 HIS HA H 4.353 0.010 1 197 24 24 HIS HB2 H 3.162 0.026 1 198 24 24 HIS CA C 58.424 0.032 1 199 24 24 HIS CB C 28.778 0.053 1 200 25 25 GLY H H 8.736 0.011 1 201 25 25 GLY HA2 H 3.957 0.01 1 202 25 25 GLY C C 174.327 0.1 1 203 25 25 GLY CA C 45.390 0.1 1 204 25 25 GLY N N 112.138 0.066 1 205 26 26 GLY H H 7.217 0.012 1 206 26 26 GLY HA2 H 3.931 0.01 2 207 26 26 GLY HA3 H 4.200 0.01 2 208 26 26 GLY C C 171.973 0.1 1 209 26 26 GLY CA C 46.382 0.1 1 210 26 26 GLY N N 108.980 0.124 1 211 27 27 TYR H H 8.043 0.005 1 212 27 27 TYR HA H 5.166 0.012 1 213 27 27 TYR HB2 H 2.957 0.01 1 214 27 27 TYR C C 172.780 0.1 1 215 27 27 TYR CA C 57.354 0.008 1 216 27 27 TYR CB C 39.466 0.013 1 217 27 27 TYR N N 121.066 0.086 1 218 28 28 ASN H H 9.392 0.006 1 219 28 28 ASN HA H 4.883 0.01 1 220 28 28 ASN HB2 H 2.687 0.005 2 221 28 28 ASN HB3 H 2.681 0.01 2 222 28 28 ASN HD21 H 7.391 0.01 1 223 28 28 ASN HD22 H 6.765 0.01 1 224 28 28 ASN C C 173.614 0.1 1 225 28 28 ASN CA C 52.323 0.1 1 226 28 28 ASN CB C 42.455 0.005 1 227 28 28 ASN N N 116.477 0.111 1 228 28 28 ASN ND2 N 112.155 0.009 1 229 29 29 CYS H H 8.939 0.003 1 230 29 29 CYS HA H 5.509 0.007 1 231 29 29 CYS HB2 H 2.824 0.01 1 232 29 29 CYS C C 174.864 0.1 1 233 29 29 CYS CA C 53.822 0.023 1 234 29 29 CYS CB C 43.169 0.1 1 235 29 29 CYS N N 116.897 0.126 1 236 30 30 VAL H H 9.113 0.004 1 237 30 30 VAL HA H 4.235 0.01 1 238 30 30 VAL HB H 2.051 0.01 1 239 30 30 VAL HG1 H 0.852 0.01 2 240 30 30 VAL HG2 H 0.957 0.01 2 241 30 30 VAL C C 176.539 0.1 1 242 30 30 VAL CA C 62.318 0.010 1 243 30 30 VAL CB C 31.931 0.1 1 244 30 30 VAL N N 124.671 0.067 1 245 31 31 CYS H H 8.978 0.005 1 246 31 31 CYS HB2 H 3.379 0.01 2 247 31 31 CYS HB3 H 2.658 0.01 2 248 31 31 CYS C C 176.095 0.1 1 249 31 31 CYS CA C 53.219 0.1 1 250 31 31 CYS CB C 37.223 0.049 1 251 31 31 CYS N N 125.839 0.013 1 252 32 32 VAL H H 8.562 0.005 1 253 32 32 VAL HA H 4.079 0.002 1 254 32 32 VAL HB H 2.114 0.006 1 255 32 32 VAL HG1 H 1.158 0.004 2 256 32 32 VAL HG2 H 1.029 0.004 2 257 32 32 VAL C C 175.035 0.1 1 258 32 32 VAL CA C 62.549 0.097 1 259 32 32 VAL CB C 32.908 0.027 1 260 32 32 VAL CG1 C 21.414 0.009 2 261 32 32 VAL CG2 C 22.140 0.067 2 262 32 32 VAL N N 121.843 0.051 1 263 33 33 ASN H H 8.301 0.008 1 264 33 33 ASN HA H 4.443 0.01 1 265 33 33 ASN HB2 H 2.691 0.01 2 266 33 33 ASN HB3 H 2.836 0.01 2 267 33 33 ASN HD21 H 7.693 0.003 1 268 33 33 ASN HD22 H 7.021 0.002 1 269 33 33 ASN C C 174.832 0.1 1 270 33 33 ASN CA C 55.408 0.1 1 271 33 33 ASN CB C 38.614 0.1 1 272 33 33 ASN N N 120.055 0.050 1 273 33 33 ASN ND2 N 112.909 0.079 1 274 34 34 GLY H H 8.507 0.006 1 275 34 34 GLY HA2 H 3.608 0.01 2 276 34 34 GLY HA3 H 4.270 0.01 2 277 34 34 GLY C C 173.976 0.1 1 278 34 34 GLY CA C 44.015 0.1 1 279 34 34 GLY N N 110.052 0.023 1 280 35 35 TRP H H 8.162 0.003 1 281 35 35 TRP HA H 5.531 0.006 1 282 35 35 TRP HB2 H 3.326 0.01 2 283 35 35 TRP HB3 H 3.161 0.01 2 284 35 35 TRP HE1 H 9.960 0.007 1 285 35 35 TRP C C 175.301 0.1 1 286 35 35 TRP CA C 55.514 0.040 1 287 35 35 TRP CB C 32.036 0.1 1 288 35 35 TRP N N 121.867 0.082 1 289 35 35 TRP NE1 N 127.070 0.055 1 290 36 36 THR H H 9.750 0.004 1 291 36 36 THR HA H 4.882 0.003 1 292 36 36 THR HB H 4.010 0.015 1 293 36 36 THR HG2 H 1.122 0.003 1 294 36 36 THR C C 173.587 0.1 1 295 36 36 THR CA C 59.835 0.004 1 296 36 36 THR CB C 70.532 0.054 1 297 36 36 THR CG2 C 19.347 0.031 1 298 36 36 THR N N 116.291 0.040 1 299 37 37 GLY H H 8.030 0.005 1 300 37 37 GLY HA2 H 3.929 0.01 2 301 37 37 GLY HA3 H 4.810 0.01 2 302 37 37 GLY C C 176.770 0.1 1 303 37 37 GLY CA C 43.691 0.1 1 304 37 37 GLY N N 108.206 0.068 1 305 38 38 GLU H H 9.070 0.005 1 306 38 38 GLU HA H 4.043 0.01 1 307 38 38 GLU HB2 H 2.031 0.003 2 308 38 38 GLU HB3 H 2.034 0.01 2 309 38 38 GLU HG2 H 2.330 0.01 1 310 38 38 GLU HG3 H 2.330 0.01 1 311 38 38 GLU C C 176.564 0.1 1 312 38 38 GLU CA C 59.739 0.1 1 313 38 38 GLU CB C 29.415 0.050 1 314 38 38 GLU CG C 36.446 0.1 1 315 38 38 GLU N N 121.122 0.072 1 316 39 39 ASP H H 8.079 0.007 1 317 39 39 ASP HA H 5.194 0.004 1 318 39 39 ASP HB2 H 2.626 0.015 2 319 39 39 ASP HB3 H 2.611 0.01 2 320 39 39 ASP C C 177.105 0.1 1 321 39 39 ASP CA C 52.223 0.005 1 322 39 39 ASP CB C 41.207 0.015 1 323 39 39 ASP N N 113.495 0.062 1 324 40 40 CYS H H 7.689 0.002 1 325 40 40 CYS HA H 4.353 0.01 1 326 40 40 CYS HB2 H 3.352 0.01 1 327 40 40 CYS C C 174.218 0.1 1 328 40 40 CYS CA C 55.153 0.1 1 329 40 40 CYS CB C 36.475 0.1 1 330 40 40 CYS N N 109.721 0.049 1 331 41 41 SER H H 7.703 0.004 1 332 41 41 SER HA H 4.509 0.01 1 333 41 41 SER HB2 H 3.956 0.01 1 334 41 41 SER HB3 H 3.956 0.01 1 335 41 41 SER C C 175.093 0.1 1 336 41 41 SER CA C 59.291 0.1 1 337 41 41 SER CB C 64.354 0.1 1 338 41 41 SER N N 108.379 0.106 1 339 42 42 GLU H H 8.515 0.006 1 340 42 42 GLU HA H 4.617 0.01 1 341 42 42 GLU HB2 H 1.838 0.005 2 342 42 42 GLU HB3 H 1.831 0.01 2 343 42 42 GLU HG2 H 2.230 0.002 2 344 42 42 GLU HG3 H 1.970 0.004 2 345 42 42 GLU C C 174.253 0.1 1 346 42 42 GLU CA C 55.716 0.1 1 347 42 42 GLU CB C 30.483 0.041 1 348 42 42 GLU CG C 35.641 0.1 1 349 42 42 GLU N N 122.873 0.143 1 350 43 43 ASN H H 8.959 0.002 1 351 43 43 ASN HA H 4.037 0.01 1 352 43 43 ASN HB2 H 2.841 0.013 2 353 43 43 ASN HB3 H 2.428 0.011 2 354 43 43 ASN C C 175.857 0.1 1 355 43 43 ASN CA C 51.964 0.1 1 356 43 43 ASN CB C 37.781 0.027 1 357 43 43 ASN N N 126.729 0.025 1 358 44 44 ILE H H 7.516 0.007 1 359 44 44 ILE HA H 3.510 0.006 1 360 44 44 ILE HB H 1.664 0.015 1 361 44 44 ILE HD1 H 0.706 0.005 1 362 44 44 ILE HG12 H 0.955 0.01 2 363 44 44 ILE HG13 H 1.285 0.01 2 364 44 44 ILE HG2 H 0.641 0.01 1 365 44 44 ILE C C 175.689 0.1 1 366 44 44 ILE CA C 63.004 0.046 1 367 44 44 ILE CB C 38.610 0.098 1 368 44 44 ILE CD1 C 14.074 0.015 1 369 44 44 ILE CG1 C 29.481 0.006 1 370 44 44 ILE CG2 C 16.697 0.1 1 371 44 44 ILE N N 128.689 0.134 1 372 45 45 ASP H H 9.070 0.010 1 373 45 45 ASP HA H 4.393 0.002 1 374 45 45 ASP HB2 H 2.584 0.01 2 375 45 45 ASP HB3 H 2.836 0.01 2 376 45 45 ASP C C 176.279 0.1 1 377 45 45 ASP CA C 54.366 0.012 1 378 45 45 ASP CB C 39.593 0.1 1 379 45 45 ASP N N 128.057 0.042 1 380 46 46 ASP H H 9.298 0.005 1 381 46 46 ASP C C 177.107 0.1 1 382 46 46 ASP CA C 56.966 0.1 1 383 46 46 ASP CB C 42.378 0.1 1 384 46 46 ASP N N 129.091 0.037 1 385 47 47 CYS H H 8.388 0.005 1 386 47 47 CYS HA H 4.237 0.005 1 387 47 47 CYS HB2 H 3.254 0.007 2 388 47 47 CYS HB3 H 2.920 0.008 2 389 47 47 CYS C C 176.294 0.1 1 390 47 47 CYS CA C 57.062 0.008 1 391 47 47 CYS CB C 40.983 0.050 1 392 47 47 CYS N N 115.004 0.107 1 393 48 48 ALA H H 7.037 0.004 1 394 48 48 ALA HA H 3.987 0.006 1 395 48 48 ALA HB H 1.333 0.006 1 396 48 48 ALA C C 178.365 0.1 1 397 48 48 ALA CA C 55.028 0.015 1 398 48 48 ALA CB C 18.193 0.041 1 399 48 48 ALA N N 123.676 0.068 1 400 49 49 SER H H 7.414 0.006 1 401 49 49 SER HA H 4.434 0.007 1 402 49 49 SER HB2 H 3.801 0.013 2 403 49 49 SER HB3 H 3.744 0.01 2 404 49 49 SER C C 173.723 0.1 1 405 49 49 SER CA C 57.120 0.035 1 406 49 49 SER CB C 63.530 0.006 1 407 49 49 SER N N 108.695 0.088 1 408 50 50 ALA H H 6.962 0.004 1 409 50 50 ALA HA H 3.690 0.013 1 410 50 50 ALA HB H 0.590 0.003 1 411 50 50 ALA C C 176.883 0.1 1 412 50 50 ALA CA C 52.798 0.003 1 413 50 50 ALA CB C 19.116 0.004 1 414 50 50 ALA N N 123.948 0.049 1 415 51 51 ALA H H 7.654 0.009 1 416 51 51 ALA HA H 4.248 0.018 1 417 51 51 ALA HB H 1.174 0.005 1 418 51 51 ALA C C 176.143 0.1 1 419 51 51 ALA CA C 51.574 0.022 1 420 51 51 ALA CB C 18.518 0.031 1 421 51 51 ALA N N 121.196 0.075 1 422 52 52 CYS H H 7.456 0.011 1 423 52 52 CYS HA H 4.436 0.004 1 424 52 52 CYS HB2 H 2.639 0.01 1 425 52 52 CYS C C 174.972 0.1 1 426 52 52 CYS CA C 54.329 0.009 1 427 52 52 CYS CB C 38.756 0.1 1 428 52 52 CYS N N 114.393 0.085 1 429 53 53 PHE H H 8.715 0.004 1 430 53 53 PHE HA H 4.280 0.01 1 431 53 53 PHE HB2 H 3.125 0.01 2 432 53 53 PHE HB3 H 2.620 0.01 2 433 53 53 PHE C C 175.322 0.1 1 434 53 53 PHE CA C 58.650 0.1 1 435 53 53 PHE CB C 40.501 0.1 1 436 53 53 PHE N N 123.575 0.050 1 437 54 54 HIS H H 7.995 0.022 1 438 54 54 HIS HA H 4.129 0.007 1 439 54 54 HIS HB2 H 2.931 0.013 1 440 54 54 HIS C C 174.990 0.1 1 441 54 54 HIS CA C 58.165 0.073 1 442 54 54 HIS CB C 28.882 0.014 1 443 54 54 HIS N N 120.463 0.164 1 444 55 55 GLY H H 7.835 0.010 1 445 55 55 GLY HA2 H 3.559 0.01 2 446 55 55 GLY HA3 H 4.024 0.007 2 447 55 55 GLY C C 174.134 0.1 1 448 55 55 GLY CA C 44.860 0.053 1 449 55 55 GLY N N 110.263 0.079 1 450 56 56 ALA H H 7.937 0.005 1 451 56 56 ALA HA H 4.703 0.01 1 452 56 56 ALA HB H 1.365 0.005 1 453 56 56 ALA C C 176.500 0.1 1 454 56 56 ALA CA C 51.287 0.1 1 455 56 56 ALA CB C 21.597 0.033 1 456 56 56 ALA N N 121.564 0.055 1 457 57 57 THR H H 8.196 0.007 1 458 57 57 THR HA H 4.779 0.01 1 459 57 57 THR HB H 3.943 0.01 1 460 57 57 THR HG2 H 0.865 0.025 1 461 57 57 THR C C 172.762 0.1 1 462 57 57 THR CA C 62.048 0.1 1 463 57 57 THR CB C 70.478 0.1 1 464 57 57 THR CG2 C 20.919 0.001 1 465 57 57 THR N N 115.781 0.080 1 466 58 58 CYS H H 9.029 0.002 1 467 58 58 CYS HB2 H 2.840 0.01 2 468 58 58 CYS HB3 H 2.952 0.013 2 469 58 58 CYS C C 173.369 0.1 1 470 58 58 CYS CA C 57.527 0.1 1 471 58 58 CYS CB C 41.124 0.060 1 472 58 58 CYS N N 127.496 0.115 1 473 59 59 HIS H H 9.585 0.007 1 474 59 59 HIS HA H 5.523 0.01 1 475 59 59 HIS C C 173.732 0.1 1 476 59 59 HIS CA C 54.533 0.1 1 477 59 59 HIS N N 128.694 0.059 1 478 60 60 ASP H H 9.194 0.009 1 479 60 60 ASP C C 175.562 0.1 1 480 60 60 ASP CA C 56.887 0.1 1 481 60 60 ASP CB C 43.187 0.1 1 482 60 60 ASP N N 124.562 0.034 1 483 61 61 ARG H H 8.261 0.007 1 484 61 61 ARG HA H 4.893 0.01 1 485 61 61 ARG HB2 H 1.635 0.01 1 486 61 61 ARG HG2 H 1.534 0.01 1 487 61 61 ARG C C 176.097 0.1 1 488 61 61 ARG CA C 54.417 0.1 1 489 61 61 ARG CB C 30.583 0.1 1 490 61 61 ARG N N 124.430 0.106 1 491 62 62 VAL H H 8.784 0.005 1 492 62 62 VAL HG1 H 0.863 0.003 1 493 62 62 VAL CA C 65.072 0.1 1 494 62 62 VAL CB C 29.920 0.1 1 495 62 62 VAL CG1 C 21.556 0.094 1 496 62 62 VAL N N 125.723 0.099 1 497 63 63 ALA H H 9.498 0.006 1 498 63 63 ALA HA H 4.405 0.007 1 499 63 63 ALA HB H 1.237 0.006 1 500 63 63 ALA CA C 52.521 0.029 1 501 63 63 ALA CB C 16.900 0.058 1 502 63 63 ALA N N 132.895 0.045 1 503 64 64 SER H H 7.239 0.006 1 504 64 64 SER HA H 4.363 0.011 1 505 64 64 SER HB2 H 3.783 0.01 1 506 64 64 SER C C 170.766 0.1 1 507 64 64 SER CA C 57.942 0.1 1 508 64 64 SER CB C 63.541 0.1 1 509 64 64 SER N N 105.873 0.092 1 510 65 65 PHE H H 7.637 0.006 1 511 65 65 PHE HA H 5.213 0.010 1 512 65 65 PHE C C 173.094 0.1 1 513 65 65 PHE CA C 55.889 0.006 1 514 65 65 PHE CB C 42.429 0.1 1 515 65 65 PHE N N 112.195 0.127 1 516 66 66 TYR H H 9.045 0.004 1 517 66 66 TYR HA H 4.914 0.004 1 518 66 66 TYR HB2 H 2.735 0.01 2 519 66 66 TYR HB3 H 3.052 0.01 2 520 66 66 TYR C C 173.791 0.1 1 521 66 66 TYR CA C 56.302 0.042 1 522 66 66 TYR CB C 41.750 0.1 1 523 66 66 TYR N N 118.937 0.049 1 524 67 67 CYS H H 9.042 0.007 1 525 67 67 CYS HA H 4.912 0.01 1 526 67 67 CYS HB2 H 3.069 0.022 2 527 67 67 CYS HB3 H 2.608 0.01 2 528 67 67 CYS C C 171.444 0.1 1 529 67 67 CYS CA C 52.832 0.1 1 530 67 67 CYS CB C 40.630 0.039 1 531 67 67 CYS N N 124.231 0.095 1 532 68 68 GLU H H 9.022 0.010 1 533 68 68 GLU HA H 4.368 0.01 1 534 68 68 GLU HB2 H 1.888 0.01 1 535 68 68 GLU HB3 H 1.888 0.01 1 536 68 68 GLU HG2 H 2.377 0.01 1 537 68 68 GLU HG3 H 2.377 0.01 1 538 68 68 GLU CA C 54.855 0.1 1 539 68 68 GLU CB C 30.754 0.1 1 540 68 68 GLU N N 125.275 0.042 1 541 69 69 CYS H H 8.899 0.004 1 542 69 69 CYS HA H 4.970 0.01 1 543 69 69 CYS HB2 H 2.672 0.01 2 544 69 69 CYS HB3 H 2.991 0.01 2 545 69 69 CYS CA C 51.789 0.1 1 546 69 69 CYS N N 125.317 0.023 1 547 70 70 PRO HA H 4.685 0.01 1 548 70 70 PRO HB2 H 2.342 0.01 2 549 70 70 PRO HB3 H 1.979 0.01 2 550 70 70 PRO C C 175.323 0.1 1 551 70 70 PRO CA C 62.280 0.1 1 552 70 70 PRO CB C 32.234 0.1 1 553 71 71 HIS H H 8.686 0.007 1 554 71 71 HIS HA H 4.276 0.003 1 555 71 71 HIS HB2 H 3.074 0.01 2 556 71 71 HIS HB3 H 3.228 0.01 2 557 71 71 HIS C C 176.356 0.1 1 558 71 71 HIS CA C 58.487 0.022 1 559 71 71 HIS CB C 29.163 0.1 1 560 71 71 HIS N N 118.537 0.041 1 561 72 72 GLY H H 9.004 0.006 1 562 72 72 GLY HA2 H 4.298 0.01 2 563 72 72 GLY HA3 H 3.301 0.01 2 564 72 72 GLY C C 174.148 0.1 1 565 72 72 GLY CA C 45.275 0.1 1 566 72 72 GLY N N 113.151 0.020 1 567 73 73 ARG H H 8.046 0.009 1 568 73 73 ARG HA H 5.261 0.009 1 569 73 73 ARG HG2 H 1.700 0.01 1 570 73 73 ARG C C 174.231 0.1 1 571 73 73 ARG CA C 53.105 0.010 1 572 73 73 ARG CB C 32.638 0.1 1 573 73 73 ARG N N 120.238 0.134 1 574 74 74 THR H H 8.796 0.005 1 575 74 74 THR HB H 3.891 0.004 1 576 74 74 THR HG2 H 0.844 0.003 1 577 74 74 THR C C 172.851 0.1 1 578 74 74 THR CA C 60.301 0.002 1 579 74 74 THR CB C 69.680 0.1 1 580 74 74 THR CG2 C 18.849 0.051 1 581 74 74 THR N N 114.456 0.101 1 582 75 75 GLY H H 8.032 0.009 1 583 75 75 GLY C C 176.648 0.1 1 584 75 75 GLY CA C 43.505 0.1 1 585 75 75 GLY N N 108.167 0.069 1 586 76 76 LEU H H 9.075 0.013 1 587 76 76 LEU HA H 4.141 0.005 1 588 76 76 LEU HB2 H 1.756 0.01 2 589 76 76 LEU HB3 H 1.618 0.01 2 590 76 76 LEU HD1 H 0.924 0.007 2 591 76 76 LEU HD2 H 0.916 0.01 2 592 76 76 LEU HG H 1.674 0.01 1 593 76 76 LEU C C 177.582 0.1 1 594 76 76 LEU CA C 58.919 0.089 1 595 76 76 LEU CB C 43.009 0.1 1 596 76 76 LEU CD1 C 24.217 0.1 2 597 76 76 LEU CD2 C 24.706 0.1 2 598 76 76 LEU CG C 27.071 0.1 1 599 76 76 LEU N N 122.664 0.036 1 600 77 77 LEU HA H 3.799 0.009 1 601 77 77 LEU HB2 H 1.508 0.01 1 602 77 77 LEU CA C 53.349 0.1 1 603 77 77 LEU CB C 41.285 0.010 1 604 78 78 CYS H H 8.195 0.007 1 605 78 78 CYS HA H 4.138 0.01 1 606 78 78 CYS HB2 H 3.189 0.01 1 607 78 78 CYS CA C 55.563 0.019 1 608 78 78 CYS CB C 36.062 0.1 1 609 78 78 CYS N N 112.936 0.124 1 610 79 79 HIS H H 8.943 0.007 1 611 79 79 HIS C C 174.383 0.1 1 612 79 79 HIS CA C 56.820 0.005 1 613 79 79 HIS CB C 31.217 0.1 1 614 79 79 HIS N N 115.540 0.066 1 615 80 80 LEU H H 7.876 0.008 1 616 80 80 LEU HA H 4.395 0.002 1 617 80 80 LEU HD1 H 0.590 0.005 2 618 80 80 LEU HD2 H 0.566 0.004 2 619 80 80 LEU C C 176.791 0.1 1 620 80 80 LEU CA C 52.851 0.1 1 621 80 80 LEU CB C 43.595 0.1 1 622 80 80 LEU CD1 C 25.892 0.050 2 623 80 80 LEU CD2 C 23.078 0.012 2 624 80 80 LEU N N 121.214 0.059 1 625 81 81 ASN H H 8.470 0.007 1 626 81 81 ASN HA H 4.700 0.01 1 627 81 81 ASN HB2 H 2.548 0.009 2 628 81 81 ASN HB3 H 2.876 0.01 2 629 81 81 ASN HD21 H 7.545 0.01 1 630 81 81 ASN HD22 H 6.825 0.01 1 631 81 81 ASN C C 174.973 0.1 1 632 81 81 ASN CA C 53.272 0.1 1 633 81 81 ASN CB C 38.581 0.1 1 634 81 81 ASN N N 119.039 0.063 1 635 81 81 ASN ND2 N 112.411 0.004 1 636 82 82 ASP H H 7.819 0.007 1 637 82 82 ASP HA H 4.745 0.01 1 638 82 82 ASP HB2 H 2.511 0.005 1 639 82 82 ASP C C 176.387 0.1 1 640 82 82 ASP CA C 53.730 0.1 1 641 82 82 ASP CB C 40.790 0.002 1 642 82 82 ASP N N 120.788 0.032 1 643 83 83 ALA H H 8.494 0.005 1 644 83 83 ALA HA H 4.154 0.011 1 645 83 83 ALA HB H 1.394 0.006 1 646 83 83 ALA C C 178.550 0.1 1 647 83 83 ALA CA C 53.549 0.072 1 648 83 83 ALA CB C 19.572 0.024 1 649 83 83 ALA N N 130.818 0.082 1 650 84 84 CYS H H 8.405 0.004 1 651 84 84 CYS HA H 4.317 0.005 1 652 84 84 CYS HB2 H 2.997 0.01 2 653 84 84 CYS HB3 H 3.084 0.01 2 654 84 84 CYS C C 176.513 0.1 1 655 84 84 CYS CA C 55.839 0.1 1 656 84 84 CYS CB C 41.135 0.1 1 657 84 84 CYS N N 113.776 0.144 1 658 85 85 ILE H H 6.938 0.013 1 659 85 85 ILE HA H 3.890 0.006 1 660 85 85 ILE HB H 1.821 0.006 1 661 85 85 ILE HD1 H 0.713 0.005 1 662 85 85 ILE HG12 H 1.173 0.009 2 663 85 85 ILE HG13 H 1.359 0.005 2 664 85 85 ILE HG2 H 0.839 0.005 1 665 85 85 ILE C C 176.591 0.1 1 666 85 85 ILE CA C 63.549 0.074 1 667 85 85 ILE CB C 37.657 0.052 1 668 85 85 ILE CD1 C 12.991 0.1 1 669 85 85 ILE CG1 C 27.642 0.006 1 670 85 85 ILE CG2 C 17.666 0.1 1 671 85 85 ILE N N 119.996 0.068 1 672 86 86 SER H H 7.683 0.007 1 673 86 86 SER HA H 4.440 0.006 1 674 86 86 SER HB2 H 3.753 0.006 2 675 86 86 SER HB3 H 3.819 0.022 2 676 86 86 SER C C 173.672 0.1 1 677 86 86 SER CA C 57.509 0.011 1 678 86 86 SER CB C 62.859 0.027 1 679 86 86 SER N N 113.734 0.040 1 680 87 87 ASN H H 7.832 0.006 1 681 87 87 ASN HA H 4.554 0.009 1 682 87 87 ASN HB2 H 2.872 0.004 2 683 87 87 ASN HB3 H 2.953 0.005 2 684 87 87 ASN HD21 H 7.447 0.003 1 685 87 87 ASN HD22 H 6.761 0.002 1 686 87 87 ASN C C 172.722 0.1 1 687 87 87 ASN CA C 53.336 0.1 1 688 87 87 ASN CB C 38.097 0.053 1 689 87 87 ASN N N 117.085 0.090 1 690 87 87 ASN ND2 N 111.113 0.061 1 691 88 88 PRO HA H 4.524 0.006 1 692 88 88 PRO HB2 H 1.941 0.01 1 693 88 88 PRO C C 177.334 0.1 1 694 88 88 PRO CA C 64.000 0.051 1 695 88 88 PRO CB C 32.251 0.1 1 696 89 89 CYS H H 8.121 0.005 1 697 89 89 CYS HA H 4.721 0.01 1 698 89 89 CYS HB2 H 3.143 0.01 2 699 89 89 CYS HB3 H 2.710 0.01 2 700 89 89 CYS C C 174.610 0.1 1 701 89 89 CYS CA C 52.916 0.1 1 702 89 89 CYS CB C 38.273 0.1 1 703 89 89 CYS N N 119.379 0.030 1 704 90 90 ASN H H 8.772 0.010 1 705 90 90 ASN HA H 4.479 0.011 1 706 90 90 ASN HB2 H 2.746 0.016 2 707 90 90 ASN HB3 H 2.717 0.01 2 708 90 90 ASN HD21 H 6.914 0.01 1 709 90 90 ASN HD22 H 7.534 0.01 1 710 90 90 ASN C C 175.524 0.1 1 711 90 90 ASN CA C 53.410 0.017 1 712 90 90 ASN CB C 39.026 0.1 1 713 90 90 ASN N N 119.367 0.076 1 714 90 90 ASN ND2 N 112.406 0.004 1 715 91 91 GLU H H 8.620 0.006 1 716 91 91 GLU HA H 3.990 0.006 1 717 91 91 GLU HB2 H 1.899 0.001 2 718 91 91 GLU HB3 H 1.975 0.004 2 719 91 91 GLU HG2 H 2.222 0.01 1 720 91 91 GLU HG3 H 2.222 0.01 1 721 91 91 GLU C C 176.866 0.1 1 722 91 91 GLU CA C 58.515 0.012 1 723 91 91 GLU CB C 29.312 0.067 1 724 91 91 GLU CG C 38.881 0.1 1 725 91 91 GLU N N 122.217 0.056 1 726 92 92 GLY H H 8.704 0.006 1 727 92 92 GLY HA2 H 3.545 0.001 2 728 92 92 GLY HA3 H 4.172 0.01 2 729 92 92 GLY C C 174.257 0.1 1 730 92 92 GLY CA C 44.959 0.046 1 731 92 92 GLY N N 112.797 0.051 1 732 93 93 SER H H 7.702 0.008 1 733 93 93 SER HA H 4.708 0.01 1 734 93 93 SER HB2 H 3.731 0.014 2 735 93 93 SER HB3 H 3.712 0.01 2 736 93 93 SER C C 173.892 0.1 1 737 93 93 SER CA C 58.525 0.1 1 738 93 93 SER CB C 65.161 0.025 1 739 93 93 SER N N 113.945 0.075 1 740 94 94 ASN H H 8.980 0.008 1 741 94 94 ASN HA H 4.826 0.01 1 742 94 94 ASN HB2 H 2.696 0.001 2 743 94 94 ASN HB3 H 2.719 0.01 2 744 94 94 ASN C C 173.310 0.1 1 745 94 94 ASN CA C 52.762 0.003 1 746 94 94 ASN CB C 40.198 0.007 1 747 94 94 ASN N N 120.688 0.038 1 748 95 95 CYS H H 8.612 0.008 1 749 95 95 CYS HA H 5.414 0.008 1 750 95 95 CYS HB2 H 2.981 0.007 2 751 95 95 CYS HB3 H 2.830 0.007 2 752 95 95 CYS C C 173.401 0.1 1 753 95 95 CYS CA C 56.510 0.057 1 754 95 95 CYS CB C 41.985 0.005 1 755 95 95 CYS N N 121.872 0.036 1 756 96 96 ASP H H 8.985 0.007 1 757 96 96 ASP HA H 4.929 0.007 1 758 96 96 ASP HB2 H 2.494 0.006 2 759 96 96 ASP HB3 H 2.494 0.007 2 760 96 96 ASP C C 174.212 0.1 1 761 96 96 ASP CA C 53.579 0.001 1 762 96 96 ASP CB C 44.744 0.014 1 763 96 96 ASP N N 129.207 0.076 1 764 97 97 THR H H 8.687 0.004 1 765 97 97 THR HA H 4.314 0.020 1 766 97 97 THR HB H 3.748 0.011 1 767 97 97 THR HG2 H 0.953 0.004 1 768 97 97 THR C C 174.003 0.1 1 769 97 97 THR CA C 63.146 0.047 1 770 97 97 THR CB C 69.915 0.007 1 771 97 97 THR CG2 C 21.053 0.019 1 772 97 97 THR N N 116.963 0.140 1 773 98 98 ASN H H 9.275 0.007 1 774 98 98 ASN HA H 4.618 0.01 1 775 98 98 ASN HB2 H 3.571 0.006 1 776 98 98 ASN HD21 H 7.450 0.01 1 777 98 98 ASN HD22 H 7.207 0.007 1 778 98 98 ASN C C 174.630 0.1 1 779 98 98 ASN CA C 51.236 0.1 1 780 98 98 ASN N N 127.975 0.100 1 781 98 98 ASN ND2 N 113.235 0.1 1 782 99 99 PRO HA H 4.299 0.001 1 783 99 99 PRO HB2 H 2.060 0.002 2 784 99 99 PRO HB3 H 2.302 0.010 2 785 99 99 PRO C C 177.191 0.1 1 786 99 99 PRO CA C 64.063 0.1 1 787 99 99 PRO CB C 32.258 0.031 1 788 100 100 VAL H H 8.134 0.004 1 789 100 100 VAL HA H 3.918 0.006 1 790 100 100 VAL HB H 1.979 0.006 1 791 100 100 VAL HG1 H 0.975 0.005 2 792 100 100 VAL HG2 H 0.900 0.005 2 793 100 100 VAL C C 176.885 0.1 1 794 100 100 VAL CA C 64.481 0.024 1 795 100 100 VAL CB C 32.119 0.084 1 796 100 100 VAL CG1 C 21.879 0.070 2 797 100 100 VAL CG2 C 20.952 0.025 2 798 100 100 VAL N N 116.658 0.107 1 799 101 101 ASN H H 6.922 0.01 1 800 101 101 ASN HA H 4.831 0.005 1 801 101 101 ASN HB2 H 3.150 0.004 2 802 101 101 ASN HB3 H 2.637 0.006 2 803 101 101 ASN HD21 H 7.436 0.003 1 804 101 101 ASN HD22 H 6.754 0.004 1 805 101 101 ASN C C 176.819 0.1 1 806 101 101 ASN CA C 51.873 0.021 1 807 101 101 ASN CB C 39.783 0.006 1 808 101 101 ASN N N 111.962 0.1 1 809 101 101 ASN ND2 N 108.826 0.066 1 810 102 102 GLY H H 8.477 0.005 1 811 102 102 GLY HA2 H 3.585 0.014 2 812 102 102 GLY HA3 H 4.029 0.012 2 813 102 102 GLY C C 173.880 0.1 1 814 102 102 GLY CA C 46.346 0.022 1 815 102 102 GLY N N 108.443 0.072 1 816 103 103 LYS H H 7.986 0.002 1 817 103 103 LYS HA H 4.277 0.001 1 818 103 103 LYS HB2 H 1.772 0.001 1 819 103 103 LYS HB3 H 1.771 0.01 1 820 103 103 LYS HD2 H 1.598 0.01 2 821 103 103 LYS HD3 H 1.606 0.008 2 822 103 103 LYS HE2 H 2.946 0.01 1 823 103 103 LYS HE3 H 2.946 0.01 1 824 103 103 LYS HG2 H 1.264 0.01 2 825 103 103 LYS HG3 H 1.271 0.008 2 826 103 103 LYS C C 175.734 0.1 1 827 103 103 LYS CA C 55.971 0.001 1 828 103 103 LYS CB C 33.528 0.010 1 829 103 103 LYS CD C 28.997 0.1 1 830 103 103 LYS CE C 42.325 0.1 1 831 103 103 LYS CG C 25.688 0.1 1 832 103 103 LYS N N 119.093 0.051 1 833 104 104 ALA H H 8.424 0.006 1 834 104 104 ALA HA H 4.491 0.007 1 835 104 104 ALA HB H 1.207 0.006 1 836 104 104 ALA C C 177.695 0.1 1 837 104 104 ALA CA C 52.460 0.029 1 838 104 104 ALA CB C 19.261 0.021 1 839 104 104 ALA N N 121.684 0.114 1 840 105 105 ILE H H 9.207 0.005 1 841 105 105 ILE HA H 4.247 0.010 1 842 105 105 ILE HB H 1.660 0.006 1 843 105 105 ILE HD1 H 0.775 0.006 1 844 105 105 ILE HG12 H 1.031 0.01 2 845 105 105 ILE HG13 H 1.479 0.01 2 846 105 105 ILE HG2 H 0.845 0.002 1 847 105 105 ILE C C 175.385 0.017 1 848 105 105 ILE CA C 60.540 0.042 1 849 105 105 ILE CB C 40.260 0.031 1 850 105 105 ILE CD1 C 13.373 0.016 1 851 105 105 ILE CG1 C 27.033 0.032 1 852 105 105 ILE CG2 C 17.645 0.1 1 853 105 105 ILE N N 123.007 0.077 1 854 106 106 CYS H H 8.734 0.012 1 855 106 106 CYS HA H 5.683 0.013 1 856 106 106 CYS HB2 H 2.738 0.005 2 857 106 106 CYS HB3 H 3.038 0.006 2 858 106 106 CYS C C 175.269 0.1 1 859 106 106 CYS CA C 52.685 0.028 1 860 106 106 CYS CB C 40.147 0.053 1 861 106 106 CYS N N 126.301 0.070 1 862 107 107 THR H H 8.893 0.004 1 863 107 107 THR HA H 4.679 0.01 1 864 107 107 THR HB H 4.148 0.009 1 865 107 107 THR HG2 H 1.222 0.004 1 866 107 107 THR C C 174.286 0.1 1 867 107 107 THR CA C 60.703 0.1 1 868 107 107 THR CB C 71.756 0.025 1 869 107 107 THR CG2 C 22.157 0.017 1 870 107 107 THR N N 116.648 0.175 1 871 108 108 CYS H H 8.878 0.008 1 872 108 108 CYS HA H 5.333 0.008 1 873 108 108 CYS HB2 H 2.647 0.001 2 874 108 108 CYS HB3 H 2.977 0.003 2 875 108 108 CYS C C 173.794 0.1 1 876 108 108 CYS CA C 51.570 0.030 1 877 108 108 CYS CB C 34.621 0.002 1 878 108 108 CYS N N 120.061 0.086 1 879 109 109 PRO HA H 4.456 0.006 1 880 109 109 PRO HB2 H 1.922 0.015 2 881 109 109 PRO HB3 H 2.403 0.005 2 882 109 109 PRO HD2 H 3.912 0.01 1 883 109 109 PRO C C 175.302 0.1 1 884 109 109 PRO CA C 63.147 0.008 1 885 109 109 PRO CB C 32.085 0.089 1 886 109 109 PRO CD C 50.805 0.1 1 887 110 110 SER H H 8.345 0.004 1 888 110 110 SER HA H 4.152 0.01 1 889 110 110 SER HB2 H 4.164 0.01 2 890 110 110 SER HB3 H 3.916 0.01 2 891 110 110 SER C C 175.320 0.1 1 892 110 110 SER CA C 60.325 0.037 1 893 110 110 SER CB C 63.366 0.1 1 894 110 110 SER N N 114.478 0.111 1 895 111 111 GLY H H 8.672 0.004 1 896 111 111 GLY HA2 H 3.340 0.004 2 897 111 111 GLY HA3 H 4.306 0.012 2 898 111 111 GLY C C 173.760 0.1 1 899 111 111 GLY CA C 44.947 0.059 1 900 111 111 GLY N N 111.091 0.059 1 901 112 112 TYR H H 7.924 0.004 1 902 112 112 TYR HA H 5.338 0.011 1 903 112 112 TYR HB2 H 2.565 0.002 2 904 112 112 TYR HB3 H 2.883 0.004 2 905 112 112 TYR HD1 H 6.696 0.002 1 906 112 112 TYR HD2 H 6.696 0.002 1 907 112 112 TYR HE1 H 6.811 0.020 1 908 112 112 TYR HE2 H 6.811 0.020 1 909 112 112 TYR C C 174.646 0.1 1 910 112 112 TYR CA C 57.507 0.023 1 911 112 112 TYR CB C 42.794 0.007 1 912 112 112 TYR N N 116.993 0.069 1 913 113 113 THR H H 9.291 0.002 1 914 113 113 THR HA H 4.802 0.007 1 915 113 113 THR HB H 3.853 0.008 1 916 113 113 THR HG2 H 0.932 0.005 1 917 113 113 THR C C 173.260 0.1 1 918 113 113 THR CA C 59.924 0.053 1 919 113 113 THR CB C 69.772 0.055 1 920 113 113 THR CG2 C 18.452 0.057 1 921 113 113 THR N N 113.848 0.042 1 922 114 114 GLY H H 7.988 0.007 1 923 114 114 GLY C C 173.748 0.1 1 924 114 114 GLY CA C 44.555 0.1 1 925 114 114 GLY N N 107.620 0.103 1 926 115 115 PRO HA H 4.307 0.004 1 927 115 115 PRO HB2 H 1.948 0.01 2 928 115 115 PRO HB3 H 2.314 0.01 2 929 115 115 PRO HD2 H 3.643 0.01 1 930 115 115 PRO HD3 H 3.643 0.01 1 931 115 115 PRO HG2 H 2.060 0.01 2 932 115 115 PRO HG3 H 1.970 0.01 2 933 115 115 PRO C C 177.709 0.1 1 934 115 115 PRO CA C 64.819 0.002 1 935 115 115 PRO CB C 31.522 0.004 1 936 115 115 PRO CD C 49.903 0.1 1 937 115 115 PRO CG C 27.343 0.050 1 938 116 116 ALA H H 8.675 0.009 1 939 116 116 ALA HA H 4.501 0.004 1 940 116 116 ALA HB H 1.330 0.002 1 941 116 116 ALA C C 176.331 0.1 1 942 116 116 ALA CA C 51.600 0.026 1 943 116 116 ALA CB C 18.257 0.057 1 944 116 116 ALA N N 121.720 0.130 1 945 117 117 CYS H H 8.278 0.005 1 946 117 117 CYS HA H 4.016 0.008 1 947 117 117 CYS HB2 H 2.906 0.008 2 948 117 117 CYS HB3 H 2.991 0.01 2 949 117 117 CYS C C 174.451 0.1 1 950 117 117 CYS CA C 54.617 0.003 1 951 117 117 CYS CB C 35.430 0.053 1 952 117 117 CYS N N 112.041 0.175 1 953 118 118 SER H H 7.702 0.01 1 954 118 118 SER HA H 4.515 0.01 1 955 118 118 SER HB2 H 4.039 0.015 2 956 118 118 SER HB3 H 3.633 0.013 2 957 118 118 SER C C 174.768 0.1 1 958 118 118 SER CA C 58.120 0.1 1 959 118 118 SER CB C 65.239 0.018 1 960 118 118 SER N N 108.486 0.1 1 961 119 119 GLN H H 8.569 0.006 1 962 119 119 GLN HA H 4.610 0.001 1 963 119 119 GLN HB2 H 1.918 0.004 2 964 119 119 GLN HB3 H 1.911 0.01 2 965 119 119 GLN HG2 H 2.330 0.006 2 966 119 119 GLN HG3 H 2.324 0.01 2 967 119 119 GLN C C 174.869 0.1 1 968 119 119 GLN CA C 54.506 0.1 1 969 119 119 GLN CB C 29.987 0.006 1 970 119 119 GLN CG C 33.758 0.1 1 971 119 119 GLN N N 122.134 0.062 1 972 120 120 ASP H H 8.788 0.003 1 973 120 120 ASP HA H 4.350 0.009 1 974 120 120 ASP HB2 H 2.316 0.012 2 975 120 120 ASP HB3 H 2.598 0.006 2 976 120 120 ASP C C 176.241 0.1 1 977 120 120 ASP CA C 55.050 0.015 1 978 120 120 ASP CB C 43.520 0.065 1 979 120 120 ASP N N 123.614 0.075 1 980 121 121 VAL H H 7.725 0.004 1 981 121 121 VAL HA H 3.609 0.007 1 982 121 121 VAL HB H 1.533 0.005 1 983 121 121 VAL HG1 H 0.631 0.004 2 984 121 121 VAL HG2 H 0.619 0.005 2 985 121 121 VAL C C 173.859 0.1 1 986 121 121 VAL CA C 62.455 0.016 1 987 121 121 VAL CB C 33.534 0.045 1 988 121 121 VAL CG1 C 20.731 0.1 2 989 121 121 VAL CG2 C 21.878 0.1 2 990 121 121 VAL N N 126.861 0.056 1 991 122 122 ASP H H 8.694 0.003 1 992 122 122 ASP HA H 4.909 0.008 1 993 122 122 ASP HB2 H 2.827 0.01 2 994 122 122 ASP HB3 H 2.380 0.01 2 995 122 122 ASP C C 176.850 0.1 1 996 122 122 ASP CA C 50.973 0.1 1 997 122 122 ASP CB C 38.897 0.1 1 998 122 122 ASP N N 126.048 0.082 1 999 123 123 GLU H H 9.575 0.003 1 1000 123 123 GLU HA H 3.480 0.005 1 1001 123 123 GLU HB2 H 1.416 0.01 2 1002 123 123 GLU HB3 H 1.086 0.01 2 1003 123 123 GLU HG2 H 1.967 0.01 2 1004 123 123 GLU HG3 H 2.532 0.01 2 1005 123 123 GLU C C 177.214 0.1 1 1006 123 123 GLU CA C 61.115 0.032 1 1007 123 123 GLU CB C 28.184 0.010 1 1008 123 123 GLU CG C 38.219 0.031 1 1009 123 123 GLU N N 125.327 0.101 1 1010 124 124 CYS H H 7.996 0.003 1 1011 124 124 CYS HA H 4.361 0.01 1 1012 124 124 CYS HB2 H 3.129 0.002 2 1013 124 124 CYS HB3 H 3.266 0.008 2 1014 124 124 CYS C C 176.452 0.1 1 1015 124 124 CYS CA C 53.103 0.1 1 1016 124 124 CYS CB C 35.670 0.039 1 1017 124 124 CYS N N 112.477 0.143 1 1018 125 125 SER H H 7.328 0.002 1 1019 125 125 SER HA H 4.636 0.005 1 1020 125 125 SER HB2 H 3.660 0.003 2 1021 125 125 SER HB3 H 3.821 0.006 2 1022 125 125 SER C C 174.204 0.1 1 1023 125 125 SER CA C 57.818 0.019 1 1024 125 125 SER CB C 64.338 0.074 1 1025 125 125 SER N N 114.373 0.037 1 1026 126 126 LEU H H 7.351 0.003 1 1027 126 126 LEU HA H 4.226 0.006 1 1028 126 126 LEU HB2 H 1.503 0.01 2 1029 126 126 LEU HB3 H 1.551 0.01 2 1030 126 126 LEU HD1 H 0.697 0.01 2 1031 126 126 LEU HD2 H 0.750 0.01 2 1032 126 126 LEU HG H 1.595 0.01 1 1033 126 126 LEU C C 177.268 0.1 1 1034 126 126 LEU CA C 55.513 0.006 1 1035 126 126 LEU CB C 42.399 0.001 1 1036 126 126 LEU CD1 C 22.944 0.1 2 1037 126 126 LEU CD2 C 25.263 0.1 2 1038 126 126 LEU CG C 26.263 0.1 1 1039 126 126 LEU N N 121.319 0.049 1 1040 127 127 GLY H H 8.139 0.001 1 1041 127 127 GLY HA2 H 3.932 0.006 2 1042 127 127 GLY HA3 H 3.613 0.009 2 1043 127 127 GLY C C 173.071 0.1 1 1044 127 127 GLY CA C 45.944 0.008 1 1045 127 127 GLY N N 107.831 0.039 1 1046 128 128 ALA H H 7.939 0.002 1 1047 128 128 ALA HA H 4.234 0.002 1 1048 128 128 ALA HB H 1.189 0.006 1 1049 128 128 ALA C C 176.988 0.1 1 1050 128 128 ALA CA C 51.508 0.043 1 1051 128 128 ALA CB C 19.393 0.018 1 1052 128 128 ALA N N 125.385 0.092 1 1053 129 129 ASN H H 8.513 0.004 1 1054 129 129 ASN HA H 4.750 0.01 1 1055 129 129 ASN HB2 H 2.247 0.01 2 1056 129 129 ASN HB3 H 2.828 0.002 2 1057 129 129 ASN HD21 H 7.138 0.01 1 1058 129 129 ASN HD22 H 7.066 0.002 1 1059 129 129 ASN C C 174.790 0.1 1 1060 129 129 ASN CA C 51.099 0.1 1 1061 129 129 ASN N N 122.792 0.126 1 1062 129 129 ASN ND2 N 107.887 0.1 1 1063 130 130 PRO HA H 4.301 0.005 1 1064 130 130 PRO HB2 H 1.692 0.004 2 1065 130 130 PRO HB3 H 1.819 0.019 2 1066 130 130 PRO HD2 H 3.619 0.01 2 1067 130 130 PRO HD3 H 3.613 0.008 2 1068 130 130 PRO HG2 H 1.905 0.01 2 1069 130 130 PRO HG3 H 2.053 0.01 2 1070 130 130 PRO C C 176.327 0.1 1 1071 130 130 PRO CA C 63.435 0.030 1 1072 130 130 PRO CB C 31.901 0.023 1 1073 130 130 PRO CD C 50.511 0.010 1 1074 130 130 PRO CG C 27.219 0.065 1 1075 131 131 CYS H H 7.992 0.003 1 1076 131 131 CYS HA H 4.402 0.01 1 1077 131 131 CYS HB2 H 2.786 0.01 2 1078 131 131 CYS HB3 H 2.299 0.01 2 1079 131 131 CYS C C 173.613 0.1 1 1080 131 131 CYS CA C 53.392 0.1 1 1081 131 131 CYS CB C 39.237 0.1 1 1082 131 131 CYS N N 118.655 0.055 1 1083 132 132 GLU H H 8.461 0.005 1 1084 132 132 GLU HA H 3.970 0.002 1 1085 132 132 GLU HB2 H 1.436 0.006 2 1086 132 132 GLU HB3 H 1.639 0.005 2 1087 132 132 GLU HG2 H 2.087 0.01 2 1088 132 132 GLU HG3 H 2.220 0.01 2 1089 132 132 GLU C C 176.193 0.1 1 1090 132 132 GLU CA C 55.988 0.027 1 1091 132 132 GLU CB C 30.235 0.040 1 1092 132 132 GLU CG C 36.057 0.008 1 1093 132 132 GLU N N 121.057 0.092 1 1094 133 133 HIS H H 8.784 0.001 1 1095 133 133 HIS HA H 3.876 0.007 1 1096 133 133 HIS HB2 H 2.268 0.014 2 1097 133 133 HIS HB3 H 2.365 0.01 2 1098 133 133 HIS C C 175.325 0.1 1 1099 133 133 HIS CA C 57.477 0.027 1 1100 133 133 HIS CB C 25.817 0.018 1 1101 133 133 HIS N N 113.006 0.116 1 1102 134 134 ALA H H 8.774 0.002 1 1103 134 134 ALA HA H 3.764 0.01 1 1104 134 134 ALA HB H 1.406 0.007 1 1105 134 134 ALA C C 176.449 0.1 1 1106 134 134 ALA CA C 53.023 0.1 1 1107 134 134 ALA CB C 16.856 0.011 1 1108 134 134 ALA N N 116.610 0.097 1 1109 135 135 GLY H H 7.150 0.004 1 1110 135 135 GLY HA2 H 3.305 0.01 2 1111 135 135 GLY HA3 H 4.087 0.001 2 1112 135 135 GLY C C 171.390 0.1 1 1113 135 135 GLY CA C 45.939 0.1 1 1114 135 135 GLY N N 102.449 0.036 1 1115 136 136 LYS H H 8.312 0.003 1 1116 136 136 LYS HA H 4.388 0.01 1 1117 136 136 LYS HB2 H 1.841 0.006 2 1118 136 136 LYS HB3 H 1.835 0.01 2 1119 136 136 LYS HD2 H 1.680 0.008 2 1120 136 136 LYS HD3 H 1.672 0.01 2 1121 136 136 LYS HE2 H 2.950 0.01 2 1122 136 136 LYS HE3 H 2.939 0.01 2 1123 136 136 LYS HG2 H 1.433 0.01 2 1124 136 136 LYS HG3 H 1.292 0.011 2 1125 136 136 LYS C C 174.400 0.1 1 1126 136 136 LYS CA C 55.510 0.1 1 1127 136 136 LYS CB C 33.924 0.058 1 1128 136 136 LYS CD C 29.307 0.1 1 1129 136 136 LYS CE C 42.282 0.001 1 1130 136 136 LYS CG C 24.903 0.001 1 1131 136 136 LYS N N 120.969 0.047 1 1132 137 137 CYS H H 8.758 0.003 1 1133 137 137 CYS HA H 5.022 0.004 1 1134 137 137 CYS HB2 H 3.070 0.009 2 1135 137 137 CYS HB3 H 2.898 0.01 2 1136 137 137 CYS C C 174.209 0.1 1 1137 137 137 CYS CA C 58.097 0.056 1 1138 137 137 CYS CB C 35.555 0.050 1 1139 137 137 CYS N N 127.988 0.019 1 1140 138 138 ILE H H 9.694 0.001 1 1141 138 138 ILE HA H 4.252 0.011 1 1142 138 138 ILE HB H 1.877 0.009 1 1143 138 138 ILE HD1 H 0.753 0.019 1 1144 138 138 ILE HG12 H 1.186 0.01 2 1145 138 138 ILE HG13 H 1.417 0.004 2 1146 138 138 ILE HG2 H 0.791 0.007 1 1147 138 138 ILE C C 174.596 0.1 1 1148 138 138 ILE CA C 60.053 0.019 1 1149 138 138 ILE CB C 39.669 0.028 1 1150 138 138 ILE CD1 C 12.639 0.007 1 1151 138 138 ILE CG1 C 26.831 0.002 1 1152 138 138 ILE CG2 C 17.072 0.011 1 1153 138 138 ILE N N 131.978 0.072 1 1154 139 139 ASN H H 9.103 0.003 1 1155 139 139 ASN HA H 4.871 0.009 1 1156 139 139 ASN HB2 H 2.583 0.011 2 1157 139 139 ASN HB3 H 2.957 0.008 2 1158 139 139 ASN C C 175.283 0.1 1 1159 139 139 ASN CA C 54.795 0.073 1 1160 139 139 ASN CB C 39.376 0.090 1 1161 139 139 ASN N N 126.901 0.041 1 1162 140 140 THR H H 7.870 0.007 1 1163 140 140 THR HA H 4.630 0.01 1 1164 140 140 THR HB H 4.216 0.017 1 1165 140 140 THR HG2 H 0.989 0.005 1 1166 140 140 THR C C 173.883 0.1 1 1167 140 140 THR CA C 59.587 0.1 1 1168 140 140 THR CB C 71.234 0.1 1 1169 140 140 THR CG2 C 21.831 0.090 1 1170 140 140 THR N N 116.988 0.078 1 1171 141 141 LEU H H 8.604 0.003 1 1172 141 141 LEU HA H 4.025 0.007 1 1173 141 141 LEU HB2 H 1.574 0.014 2 1174 141 141 LEU HB3 H 1.718 0.002 2 1175 141 141 LEU HD1 H 0.978 0.006 2 1176 141 141 LEU HD2 H 0.911 0.01 2 1177 141 141 LEU HG H 1.627 0.01 1 1178 141 141 LEU C C 176.582 0.1 1 1179 141 141 LEU CA C 56.310 0.011 1 1180 141 141 LEU CB C 40.235 0.007 1 1181 141 141 LEU CD1 C 24.621 0.1 2 1182 141 141 LEU CD2 C 24.708 0.1 2 1183 141 141 LEU CG C 26.831 0.1 1 1184 141 141 LEU N N 123.317 0.076 1 1185 142 142 GLY H H 9.143 0.003 1 1186 142 142 GLY HA2 H 4.174 0.01 2 1187 142 142 GLY HA3 H 2.917 0.01 2 1188 142 142 GLY C C 174.115 0.1 1 1189 142 142 GLY CA C 46.283 0.014 1 1190 142 142 GLY N N 118.953 0.034 1 1191 143 143 SER H H 6.596 0.003 1 1192 143 143 SER HA H 4.314 0.01 1 1193 143 143 SER HB2 H 3.369 0.01 2 1194 143 143 SER HB3 H 3.820 0.01 2 1195 143 143 SER C C 173.285 0.1 1 1196 143 143 SER CA C 55.962 0.004 1 1197 143 143 SER CB C 63.009 0.1 1 1198 143 143 SER N N 111.983 0.031 1 1199 144 144 PHE H H 8.945 0.002 1 1200 144 144 PHE HA H 5.101 0.002 1 1201 144 144 PHE HB2 H 3.031 0.003 2 1202 144 144 PHE HB3 H 3.618 0.003 2 1203 144 144 PHE C C 172.486 0.1 1 1204 144 144 PHE CA C 57.363 0.007 1 1205 144 144 PHE CB C 39.774 0.046 1 1206 144 144 PHE N N 116.685 0.039 1 1207 145 145 GLU H H 9.810 0.002 1 1208 145 145 GLU HA H 4.613 0.005 1 1209 145 145 GLU HB2 H 1.987 0.011 2 1210 145 145 GLU HB3 H 1.841 0.011 2 1211 145 145 GLU HG2 H 2.114 0.01 2 1212 145 145 GLU HG3 H 2.072 0.01 2 1213 145 145 GLU C C 174.476 0.1 1 1214 145 145 GLU CA C 54.313 0.053 1 1215 145 145 GLU CB C 33.821 0.005 1 1216 145 145 GLU CG C 36.043 0.013 1 1217 145 145 GLU N N 119.555 0.031 1 1218 146 146 CYS H H 8.731 0.003 1 1219 146 146 CYS HA H 5.615 0.003 1 1220 146 146 CYS HB2 H 2.830 0.003 2 1221 146 146 CYS HB3 H 2.614 0.005 2 1222 146 146 CYS C C 174.477 0.1 1 1223 146 146 CYS CA C 53.585 0.051 1 1224 146 146 CYS CB C 44.703 0.012 1 1225 146 146 CYS N N 116.344 0.029 1 1226 147 147 GLN H H 9.530 0.007 1 1227 147 147 GLN HA H 4.673 0.012 1 1228 147 147 GLN HB2 H 2.108 0.006 2 1229 147 147 GLN HB3 H 2.023 0.010 2 1230 147 147 GLN HE21 H 7.564 0.003 1 1231 147 147 GLN HE22 H 6.774 0.004 1 1232 147 147 GLN HG2 H 2.266 0.004 2 1233 147 147 GLN HG3 H 2.338 0.003 2 1234 147 147 GLN C C 176.032 0.1 1 1235 147 147 GLN CA C 54.664 0.1 1 1236 147 147 GLN CB C 28.890 0.018 1 1237 147 147 GLN CG C 33.740 0.1 1 1238 147 147 GLN N N 124.502 0.069 1 1239 147 147 GLN NE2 N 110.709 0.049 1 1240 148 148 CYS H H 8.931 0.003 1 1241 148 148 CYS HA H 4.748 0.01 1 1242 148 148 CYS HB2 H 2.707 0.01 2 1243 148 148 CYS HB3 H 3.259 0.01 2 1244 148 148 CYS C C 175.504 0.1 1 1245 148 148 CYS CA C 54.184 0.1 1 1246 148 148 CYS CB C 38.335 0.1 1 1247 148 148 CYS N N 124.812 0.065 1 1248 149 149 LEU H H 8.754 0.002 1 1249 149 149 LEU HA H 4.458 0.004 1 1250 149 149 LEU HB2 H 1.756 0.007 2 1251 149 149 LEU HB3 H 1.798 0.016 2 1252 149 149 LEU HD1 H 1.022 0.004 2 1253 149 149 LEU HD2 H 0.968 0.01 2 1254 149 149 LEU HG H 1.751 0.01 1 1255 149 149 LEU C C 176.475 0.1 1 1256 149 149 LEU CA C 54.856 0.001 1 1257 149 149 LEU CB C 43.008 0.065 1 1258 149 149 LEU CD1 C 25.825 0.013 2 1259 149 149 LEU CD2 C 23.027 0.1 2 1260 149 149 LEU CG C 27.906 0.1 1 1261 149 149 LEU N N 122.412 0.030 1 1262 150 150 GLN H H 8.312 0.006 1 1263 150 150 GLN HA H 3.936 0.013 1 1264 150 150 GLN HB2 H 1.998 0.003 2 1265 150 150 GLN HB3 H 2.068 0.004 2 1266 150 150 GLN HE21 H 6.862 0.005 1 1267 150 150 GLN HE22 H 7.556 0.01 1 1268 150 150 GLN HG2 H 2.357 0.01 1 1269 150 150 GLN HG3 H 2.357 0.01 1 1270 150 150 GLN C C 176.186 0.1 1 1271 150 150 GLN CA C 57.869 0.009 1 1272 150 150 GLN CB C 28.394 0.022 1 1273 150 150 GLN CG C 33.844 0.1 1 1274 150 150 GLN N N 117.037 0.024 1 1275 150 150 GLN NE2 N 111.809 0.051 1 1276 151 151 GLY H H 8.495 0.002 1 1277 151 151 GLY HA2 H 3.357 0.008 2 1278 151 151 GLY HA3 H 3.941 0.019 2 1279 151 151 GLY C C 173.578 0.1 1 1280 151 151 GLY CA C 44.583 0.059 1 1281 151 151 GLY N N 110.689 0.019 1 1282 152 152 TYR H H 7.649 0.009 1 1283 152 152 TYR HA H 5.025 0.001 1 1284 152 152 TYR HB2 H 2.728 0.004 2 1285 152 152 TYR HB3 H 3.048 0.01 2 1286 152 152 TYR HD1 H 6.310 0.01 1 1287 152 152 TYR HD2 H 6.310 0.01 1 1288 152 152 TYR HE1 H 6.871 0.01 1 1289 152 152 TYR HE2 H 6.871 0.01 1 1290 152 152 TYR C C 175.158 0.1 1 1291 152 152 TYR CA C 57.983 0.1 1 1292 152 152 TYR CB C 40.209 0.045 1 1293 152 152 TYR N N 119.013 0.061 1 1294 153 153 THR H H 9.372 0.007 1 1295 153 153 THR HA H 4.743 0.014 1 1296 153 153 THR HB H 4.185 0.005 1 1297 153 153 THR HG2 H 1.091 0.003 1 1298 153 153 THR C C 173.577 0.1 1 1299 153 153 THR CA C 60.419 0.1 1 1300 153 153 THR CB C 71.723 0.040 1 1301 153 153 THR CG2 C 20.909 0.027 1 1302 153 153 THR N N 113.891 0.026 1 1303 154 154 GLY H H 7.977 0.004 1 1304 154 154 GLY HA2 H 3.963 0.007 2 1305 154 154 GLY HA3 H 4.572 0.01 2 1306 154 154 GLY C C 174.418 0.1 1 1307 154 154 GLY CA C 43.854 0.057 1 1308 154 154 GLY N N 106.248 0.067 1 1309 155 155 PRO HA H 4.361 0.005 1 1310 155 155 PRO HB2 H 2.326 0.005 2 1311 155 155 PRO HB3 H 1.924 0.01 2 1312 155 155 PRO HD2 H 3.628 0.01 2 1313 155 155 PRO HD3 H 4.177 0.01 2 1314 155 155 PRO HG2 H 2.097 0.01 2 1315 155 155 PRO HG3 H 2.052 0.01 2 1316 155 155 PRO C C 178.179 0.1 1 1317 155 155 PRO CA C 65.000 0.019 1 1318 155 155 PRO CB C 31.915 0.010 1 1319 155 155 PRO CD C 49.915 0.024 1 1320 155 155 PRO CG C 27.581 0.1 1 1321 156 156 ARG H H 9.401 0.004 1 1322 156 156 ARG HA H 5.075 0.005 1 1323 156 156 ARG HB2 H 1.556 0.01 2 1324 156 156 ARG HB3 H 2.496 0.007 2 1325 156 156 ARG HD2 H 3.289 0.002 2 1326 156 156 ARG HD3 H 3.239 0.008 2 1327 156 156 ARG HE H 7.302 0.002 1 1328 156 156 ARG HG2 H 1.655 0.005 2 1329 156 156 ARG HG3 H 1.539 0.019 2 1330 156 156 ARG C C 175.688 0.1 1 1331 156 156 ARG CA C 54.274 0.010 1 1332 156 156 ARG CB C 29.578 0.071 1 1333 156 156 ARG CD C 43.187 0.017 1 1334 156 156 ARG CG C 28.389 0.092 1 1335 156 156 ARG N N 117.180 0.156 1 1336 157 157 CYS H H 7.876 0.002 1 1337 157 157 CYS HA H 4.137 0.01 1 1338 157 157 CYS HB2 H 3.083 0.01 2 1339 157 157 CYS HB3 H 3.525 0.01 2 1340 157 157 CYS C C 175.022 0.1 1 1341 157 157 CYS CA C 54.761 0.001 1 1342 157 157 CYS CB C 36.238 0.1 1 1343 157 157 CYS N N 111.994 0.041 1 1344 158 158 GLU H H 10.829 0.011 1 1345 158 158 GLU HA H 4.202 0.010 1 1346 158 158 GLU HB2 H 2.151 0.006 2 1347 158 158 GLU HB3 H 1.786 0.010 2 1348 158 158 GLU HG2 H 2.328 0.01 1 1349 158 158 GLU HG3 H 2.328 0.01 1 1350 158 158 GLU C C 175.900 0.1 1 1351 158 158 GLU CA C 58.179 0.013 1 1352 158 158 GLU CB C 29.996 0.017 1 1353 158 158 GLU CG C 36.425 0.1 1 1354 158 158 GLU N N 121.504 0.028 1 1355 159 159 ILE H H 8.672 0.004 1 1356 159 159 ILE HA H 4.110 0.004 1 1357 159 159 ILE HB H 1.823 0.010 1 1358 159 159 ILE HD1 H 0.815 0.005 1 1359 159 159 ILE HG12 H 1.432 0.01 2 1360 159 159 ILE HG13 H 1.083 0.002 2 1361 159 159 ILE HG2 H 0.839 0.015 1 1362 159 159 ILE C C 180.744 0.1 1 1363 159 159 ILE CA C 63.759 0.007 1 1364 159 159 ILE CB C 38.011 0.017 1 1365 159 159 ILE CD1 C 12.633 0.005 1 1366 159 159 ILE CG2 C 17.706 0.060 1 1367 159 159 ILE N N 128.274 0.055 1 stop_ save_