data_18415 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human C-type lectin domain family 4 member D ; _BMRB_accession_number 18415 _BMRB_flat_file_name bmr18415.str _Entry_type original _Submission_date 2012-04-23 _Accession_date 2012-04-23 _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 Harris R. . . 2 Gaudette J. . . 3 Bandaranayake A. D. . 4 Banu R. . . 5 Bonanno J. B. . 6 Calarese D. A. . 7 Celikgil A. . . 8 Chamala S. . . 9 Chan M. K. . 10 Chaparro R. . . 11 Evans B. . . 12 Garforth S. . . 13 Gizzi A. . . 14 Hillerich B. . . 15 Kar A. . . 16 Lafleur J. . . 17 Lim S. . . 18 Love J. . . 19 Matikainen B. . . 20 Patel H. . . 21 Seidel R. D. . 22 Smith B. . . 23 Stead M. . . 24 Girvin M. E. . 25 Almo S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 923 "13C chemical shifts" 673 "15N chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-22 original author . stop_ _Original_release_date 2012-05-22 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of human C-type lectin domain family 4 member D' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris R. . . 2 Gaudette J. . . 3 Bandaranayake A. D. . 4 Banu R. . . 5 Bonanno J. B. . 6 Calarese D. A. . 7 Celikgil A. . . 8 Chamala S. . . 9 Chan M. K. . 10 Chaparro R. . . 11 Evans B. . . 12 Garforth S. . . 13 Gizzi A. . . 14 Hillerich B. . . 15 Kar A. . . 16 Lafleur J. . . 17 Lim S. . . 18 Love J. . . 19 Matikainen B. . . 20 Patel H. . . 21 Seidel R. D. . 22 Smith B. . . 23 Stead M. . . 24 Girvin M. E. . 25 Almo S. C. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human C-type lectin domain family 4 member D' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human C-type lectin domain family 4 member D' $C-type_lectin 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_C-type_lectin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-type_lectin _Molecular_mass 18610.879 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; MVCPIDWRAFQSNCYFPLTD NKTWAESERNCSGMGAHLMT ISTEAEQNFIIQFLDRRLSY FLGLRDENAKGQWRWVDQTP FNPRRVFWHKNEPDNSQGEN CVVLVYNQDKWAWNDVPCNF EASRICKIPGTTLNAENLYF QSHHHHHHWSHPQFEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 CYS 4 PRO 5 ILE 6 ASP 7 TRP 8 ARG 9 ALA 10 PHE 11 GLN 12 SER 13 ASN 14 CYS 15 TYR 16 PHE 17 PRO 18 LEU 19 THR 20 ASP 21 ASN 22 LYS 23 THR 24 TRP 25 ALA 26 GLU 27 SER 28 GLU 29 ARG 30 ASN 31 CYS 32 SER 33 GLY 34 MET 35 GLY 36 ALA 37 HIS 38 LEU 39 MET 40 THR 41 ILE 42 SER 43 THR 44 GLU 45 ALA 46 GLU 47 GLN 48 ASN 49 PHE 50 ILE 51 ILE 52 GLN 53 PHE 54 LEU 55 ASP 56 ARG 57 ARG 58 LEU 59 SER 60 TYR 61 PHE 62 LEU 63 GLY 64 LEU 65 ARG 66 ASP 67 GLU 68 ASN 69 ALA 70 LYS 71 GLY 72 GLN 73 TRP 74 ARG 75 TRP 76 VAL 77 ASP 78 GLN 79 THR 80 PRO 81 PHE 82 ASN 83 PRO 84 ARG 85 ARG 86 VAL 87 PHE 88 TRP 89 HIS 90 LYS 91 ASN 92 GLU 93 PRO 94 ASP 95 ASN 96 SER 97 GLN 98 GLY 99 GLU 100 ASN 101 CYS 102 VAL 103 VAL 104 LEU 105 VAL 106 TYR 107 ASN 108 GLN 109 ASP 110 LYS 111 TRP 112 ALA 113 TRP 114 ASN 115 ASP 116 VAL 117 PRO 118 CYS 119 ASN 120 PHE 121 GLU 122 ALA 123 SER 124 ARG 125 ILE 126 CYS 127 LYS 128 ILE 129 PRO 130 GLY 131 THR 132 THR 133 LEU 134 ASN 135 ALA 136 GLU 137 ASN 138 LEU 139 TYR 140 PHE 141 GLN 142 SER 143 HIS 144 HIS 145 HIS 146 HIS 147 HIS 148 HIS 149 TRP 150 SER 151 HIS 152 PRO 153 GLN 154 PHE 155 GLU 156 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 2LS8 "Solution Structure Of Human C-Type Lectin Domain Family 4 Member D" 100.00 156 100.00 100.00 1.26e-113 PDB 3WHD "C-type Lectin, Human Mcl" 84.62 156 100.00 100.00 4.18e-94 GB AAH32313 "C-type lectin domain family 4, member D [Homo sapiens]" 84.62 215 100.00 100.00 5.18e-94 GB AAL37713 "C-type lectin-like receptor CLEC-6 [Homo sapiens]" 84.62 215 100.00 100.00 5.47e-94 GB AAM75389 "C-type lectin-like receptor 6 [Homo sapiens]" 84.62 215 100.00 100.00 5.47e-94 GB AAQ63173 "C-type calcium dependent carbohydrate recognition domain lectin superfamily member 8 [Homo sapiens]" 84.62 215 100.00 100.00 5.18e-94 GB AAS59161 "C-type lectin variant 1 [Homo sapiens]" 84.62 215 100.00 100.00 5.18e-94 REF NP_525126 "C-type lectin domain family 4 member D [Homo sapiens]" 84.62 215 100.00 100.00 5.18e-94 REF XP_001134875 "PREDICTED: C-type lectin domain family 4 member D [Pan troglodytes]" 84.62 215 97.73 98.48 5.63e-92 REF XP_003265492 "PREDICTED: C-type lectin domain family 4 member D [Nomascus leucogenys]" 84.62 215 98.48 98.48 4.33e-92 REF XP_003808712 "PREDICTED: C-type lectin domain family 4 member D [Pan paniscus]" 84.62 215 99.24 99.24 4.02e-93 REF XP_004052704 "PREDICTED: C-type lectin domain family 4 member D [Gorilla gorilla gorilla]" 84.62 215 100.00 100.00 3.28e-94 SP Q8WXI8 "RecName: Full=C-type lectin domain family 4 member D; AltName: Full=C-type lectin superfamily member 8; AltName: Full=C-type le" 84.62 215 100.00 100.00 5.18e-94 stop_ 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 $C-type_lectin Human 9606 Eukaryota Metazoa Homo sapiens CLEC4D stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $C-type_lectin 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET23a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10mM Na acetate buffer, pH 4.5, 0.1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-type_lectin 1 mM '[U-13C; U-15N]' 'sodium acetate' 10 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10mM Na acetate buffer, pH 4.5, 0.1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-type_lectin 1 mM '[U-13C; U-15N]' 'sodium acetate' 10 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.0 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version 1.0 loop_ _Vendor _Address _Electronic_address '(MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_CT-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C CT-HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_CT-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C CT-HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_aromatic_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C aromatic NOESY-HSQC' _Sample_label $sample_2 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _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' 10 . mM pH 4.5 . pH pressure 1 . atm temperature 303 . 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 '15N HSQC' '13C CT-HSQC' 'aromatic 13C CT-HSQC' HNCO HNCACO stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human C-type lectin domain family 4 member D' _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 1 1 MET HE H 1.931 0.004 1 2 1 1 MET CE C 17.802 0.000 1 3 2 2 VAL HA H 3.787 0.002 1 4 2 2 VAL HB H 2.153 0.005 1 5 2 2 VAL HG1 H 0.939 0.004 2 6 2 2 VAL HG2 H 0.939 0.004 2 7 2 2 VAL C C 172.250 0.000 1 8 2 2 VAL CA C 61.294 0.007 1 9 2 2 VAL CB C 33.708 0.017 1 10 2 2 VAL CG1 C 19.855 0.001 2 11 2 2 VAL CG2 C 20.422 0.254 2 12 3 3 CYS H H 8.628 0.002 1 13 3 3 CYS HA H 5.205 0.002 1 14 3 3 CYS HB2 H 2.932 0.010 2 15 3 3 CYS HB3 H 2.703 0.003 2 16 3 3 CYS C C 171.993 0.000 1 17 3 3 CYS CA C 52.044 0.019 1 18 3 3 CYS CB C 39.461 0.012 1 19 3 3 CYS N N 121.988 0.027 1 20 4 4 PRO HG2 H 0.394 0.004 2 21 4 4 PRO HG3 H 1.172 0.008 2 22 4 4 PRO HD2 H 3.456 0.005 2 23 4 4 PRO HD3 H 2.481 0.005 2 24 4 4 PRO CG C 27.122 0.030 1 25 4 4 PRO CD C 50.111 0.015 1 26 5 5 ILE HA H 3.823 0.004 1 27 5 5 ILE HB H 1.749 0.004 1 28 5 5 ILE HG12 H 1.567 0.004 2 29 5 5 ILE HG13 H 1.273 0.001 2 30 5 5 ILE HG2 H 0.941 0.005 1 31 5 5 ILE HD1 H 0.890 0.002 1 32 5 5 ILE C C 176.622 0.000 1 33 5 5 ILE CA C 63.300 0.004 1 34 5 5 ILE CB C 38.044 0.007 1 35 5 5 ILE CG1 C 28.542 0.020 1 36 5 5 ILE CG2 C 17.233 0.003 1 37 5 5 ILE CD1 C 13.077 0.009 1 38 6 6 ASP H H 8.606 0.004 1 39 6 6 ASP HA H 4.344 0.005 1 40 6 6 ASP HB2 H 2.905 0.003 1 41 6 6 ASP HB3 H 2.905 0.003 1 42 6 6 ASP N N 117.894 0.047 1 43 7 7 TRP H H 8.208 0.003 1 44 7 7 TRP HA H 4.690 0.008 1 45 7 7 TRP HB2 H 3.090 0.005 2 46 7 7 TRP HB3 H 3.155 0.007 2 47 7 7 TRP HD1 H 7.122 0.005 1 48 7 7 TRP HE1 H 9.701 0.001 1 49 7 7 TRP HE3 H 7.023 0.010 1 50 7 7 TRP HZ2 H 7.558 0.006 1 51 7 7 TRP HZ3 H 6.537 0.007 1 52 7 7 TRP HH2 H 6.552 0.007 1 53 7 7 TRP C C 176.415 0.000 1 54 7 7 TRP CA C 58.038 0.014 1 55 7 7 TRP CB C 28.771 0.000 1 56 7 7 TRP CD1 C 128.418 0.044 1 57 7 7 TRP CE3 C 119.988 0.074 1 58 7 7 TRP CZ2 C 115.571 0.039 1 59 7 7 TRP CZ3 C 121.438 0.002 1 60 7 7 TRP CH2 C 122.575 0.064 1 61 7 7 TRP N N 120.564 0.023 1 62 7 7 TRP NE1 N 132.289 0.025 1 63 8 8 ARG H H 9.456 0.002 1 64 8 8 ARG HA H 4.686 0.003 1 65 8 8 ARG HB2 H 1.796 0.010 1 66 8 8 ARG HB3 H 1.798 0.009 1 67 8 8 ARG HG2 H 0.621 0.005 2 68 8 8 ARG HG3 H 1.445 0.005 2 69 8 8 ARG HD2 H 2.533 0.002 2 70 8 8 ARG HD3 H 2.223 0.003 2 71 8 8 ARG HE H 6.841 0.002 1 72 8 8 ARG C C 176.146 0.009 1 73 8 8 ARG CA C 53.941 0.018 1 74 8 8 ARG CB C 31.563 0.027 1 75 8 8 ARG CG C 25.733 0.020 1 76 8 8 ARG CD C 42.154 0.021 1 77 8 8 ARG N N 119.872 0.028 1 78 8 8 ARG NE N 85.412 0.007 1 79 9 9 ALA H H 8.819 0.002 1 80 9 9 ALA HA H 5.391 0.006 1 81 9 9 ALA HB H 1.482 0.003 1 82 9 9 ALA C C 176.927 0.018 1 83 9 9 ALA CA C 52.010 0.016 1 84 9 9 ALA CB C 22.663 0.041 1 85 9 9 ALA N N 127.265 0.022 1 86 10 10 PHE H H 8.202 0.003 1 87 10 10 PHE HA H 4.194 0.005 1 88 10 10 PHE HB2 H 2.167 0.016 2 89 10 10 PHE HB3 H 1.234 0.008 2 90 10 10 PHE HD1 H 6.923 0.009 3 91 10 10 PHE HD2 H 6.923 0.009 3 92 10 10 PHE HE1 H 7.068 0.005 3 93 10 10 PHE HE2 H 7.068 0.005 3 94 10 10 PHE HZ H 6.998 0.004 1 95 10 10 PHE C C 174.606 0.014 1 96 10 10 PHE CA C 58.526 0.057 1 97 10 10 PHE CB C 40.861 0.045 1 98 10 10 PHE CD1 C 132.059 0.030 3 99 10 10 PHE CD2 C 132.059 0.030 3 100 10 10 PHE CE1 C 130.719 0.005 3 101 10 10 PHE CE2 C 130.719 0.005 3 102 10 10 PHE CZ C 129.724 0.007 1 103 10 10 PHE N N 120.450 0.039 1 104 11 11 GLN H H 8.872 0.003 1 105 11 11 GLN HA H 3.461 0.003 1 106 11 11 GLN HB2 H 1.825 0.003 2 107 11 11 GLN HB3 H 1.558 0.020 2 108 11 11 GLN HG2 H 1.480 0.002 2 109 11 11 GLN HG3 H 0.845 0.005 2 110 11 11 GLN HE21 H 6.973 0.002 1 111 11 11 GLN HE22 H 6.578 0.001 1 112 11 11 GLN C C 175.859 0.001 1 113 11 11 GLN CA C 57.252 0.009 1 114 11 11 GLN CB C 25.962 0.055 1 115 11 11 GLN CG C 33.417 0.036 1 116 11 11 GLN N N 126.391 0.016 1 117 11 11 GLN NE2 N 110.595 0.025 1 118 12 12 SER H H 8.189 0.002 1 119 12 12 SER HA H 4.252 0.006 1 120 12 12 SER HB2 H 4.089 0.002 2 121 12 12 SER HB3 H 3.935 0.004 2 122 12 12 SER C C 173.339 0.000 1 123 12 12 SER CA C 59.795 0.016 1 124 12 12 SER CB C 62.943 0.025 1 125 12 12 SER N N 113.087 0.034 1 126 13 13 ASN H H 8.242 0.007 1 127 13 13 ASN HA H 5.256 0.002 1 128 13 13 ASN HB2 H 3.059 0.004 2 129 13 13 ASN HB3 H 2.096 0.012 2 130 13 13 ASN HD21 H 7.470 0.004 1 131 13 13 ASN HD22 H 7.055 0.012 1 132 13 13 ASN C C 174.330 0.004 1 133 13 13 ASN CA C 52.342 0.017 1 134 13 13 ASN CB C 43.458 0.037 1 135 13 13 ASN N N 118.336 0.054 1 136 13 13 ASN ND2 N 115.647 0.055 1 137 14 14 CYS H H 8.592 0.003 1 138 14 14 CYS HA H 5.861 0.005 1 139 14 14 CYS HB2 H 2.978 0.020 2 140 14 14 CYS HB3 H 2.920 0.013 2 141 14 14 CYS C C 174.314 0.017 1 142 14 14 CYS CA C 53.685 0.011 1 143 14 14 CYS CB C 44.019 0.009 1 144 14 14 CYS N N 118.315 0.041 1 145 15 15 TYR H H 9.947 0.002 1 146 15 15 TYR HA H 5.777 0.004 1 147 15 15 TYR HB2 H 2.897 0.007 2 148 15 15 TYR HB3 H 2.761 0.010 2 149 15 15 TYR HD1 H 7.378 0.009 3 150 15 15 TYR HD2 H 7.378 0.009 3 151 15 15 TYR HE1 H 7.009 0.008 3 152 15 15 TYR HE2 H 7.009 0.008 3 153 15 15 TYR C C 176.333 0.011 1 154 15 15 TYR CA C 57.616 0.013 1 155 15 15 TYR CB C 44.583 0.036 1 156 15 15 TYR CD1 C 133.624 0.020 3 157 15 15 TYR CD2 C 133.624 0.020 3 158 15 15 TYR CE1 C 118.468 0.053 3 159 15 15 TYR CE2 C 118.468 0.053 3 160 15 15 TYR N N 121.588 0.029 1 161 16 16 PHE H H 8.717 0.002 1 162 16 16 PHE HA H 4.911 0.004 1 163 16 16 PHE HB2 H 1.620 0.008 2 164 16 16 PHE HB3 H 0.495 0.009 2 165 16 16 PHE HD1 H 6.323 0.005 3 166 16 16 PHE HD2 H 6.323 0.005 3 167 16 16 PHE HE1 H 7.079 0.009 3 168 16 16 PHE HE2 H 7.079 0.009 3 169 16 16 PHE HZ H 7.156 0.001 1 170 16 16 PHE C C 172.937 0.000 1 171 16 16 PHE CA C 53.398 0.042 1 172 16 16 PHE CB C 40.070 0.019 1 173 16 16 PHE CD1 C 130.271 0.068 3 174 16 16 PHE CD2 C 130.271 0.068 3 175 16 16 PHE CE1 C 131.076 0.051 3 176 16 16 PHE CE2 C 131.076 0.051 3 177 16 16 PHE CZ C 129.025 0.028 1 178 16 16 PHE N N 121.989 0.039 1 179 17 17 PRO HA H 5.116 0.004 1 180 17 17 PRO HB2 H 2.008 0.005 2 181 17 17 PRO HB3 H 1.812 0.006 2 182 17 17 PRO HG2 H 2.069 0.005 2 183 17 17 PRO HG3 H 1.482 0.007 2 184 17 17 PRO HD2 H 3.706 0.006 2 185 17 17 PRO HD3 H 3.295 0.003 2 186 17 17 PRO C C 175.445 0.010 1 187 17 17 PRO CA C 61.488 0.012 1 188 17 17 PRO CB C 31.991 0.026 1 189 17 17 PRO CG C 27.576 0.001 1 190 17 17 PRO CD C 50.696 0.027 1 191 18 18 LEU H H 9.054 0.002 1 192 18 18 LEU HA H 4.681 0.004 1 193 18 18 LEU HB2 H 1.510 0.009 2 194 18 18 LEU HB3 H 1.413 0.008 2 195 18 18 LEU HG H 1.032 0.011 1 196 18 18 LEU HD1 H 0.777 0.006 2 197 18 18 LEU HD2 H 0.593 0.004 2 198 18 18 LEU C C 177.391 0.022 1 199 18 18 LEU CA C 55.360 0.024 1 200 18 18 LEU CB C 45.482 0.035 1 201 18 18 LEU CG C 26.892 0.023 1 202 18 18 LEU CD1 C 27.331 0.035 2 203 18 18 LEU CD2 C 24.643 0.006 2 204 18 18 LEU N N 126.062 0.036 1 205 19 19 THR H H 8.303 0.002 1 206 19 19 THR HA H 4.612 0.006 1 207 19 19 THR HB H 4.367 0.002 1 208 19 19 THR HG2 H 1.202 0.004 1 209 19 19 THR C C 175.613 0.016 1 210 19 19 THR CA C 62.236 0.012 1 211 19 19 THR CB C 69.530 0.020 1 212 19 19 THR CG2 C 22.056 0.050 1 213 19 19 THR N N 109.256 0.028 1 214 20 20 ASP H H 8.834 0.003 1 215 20 20 ASP HA H 4.457 0.001 1 216 20 20 ASP HB2 H 2.614 0.010 2 217 20 20 ASP HB3 H 2.580 0.010 2 218 20 20 ASP C C 174.684 0.021 1 219 20 20 ASP CA C 53.118 0.016 1 220 20 20 ASP CB C 40.069 0.009 1 221 20 20 ASP N N 121.645 0.022 1 222 21 21 ASN H H 8.113 0.001 1 223 21 21 ASN HA H 4.646 0.005 1 224 21 21 ASN HB2 H 2.332 0.020 2 225 21 21 ASN HB3 H 2.575 0.011 2 226 21 21 ASN HD21 H 6.641 0.001 1 227 21 21 ASN HD22 H 7.147 0.003 1 228 21 21 ASN C C 176.542 0.009 1 229 21 21 ASN CA C 53.452 0.055 1 230 21 21 ASN CB C 39.453 0.023 1 231 21 21 ASN N N 118.648 0.019 1 232 21 21 ASN ND2 N 109.817 0.022 1 233 22 22 LYS H H 8.794 0.005 1 234 22 22 LYS HA H 4.856 0.004 1 235 22 22 LYS HB2 H 2.018 0.016 2 236 22 22 LYS HB3 H 1.959 0.007 2 237 22 22 LYS HG2 H 1.580 0.008 2 238 22 22 LYS HG3 H 1.383 0.008 2 239 22 22 LYS HD2 H 1.456 0.006 2 240 22 22 LYS HD3 H 1.204 0.003 2 241 22 22 LYS HE2 H 3.057 0.010 2 242 22 22 LYS HE3 H 2.907 0.006 2 243 22 22 LYS C C 176.711 0.018 1 244 22 22 LYS CA C 55.665 0.012 1 245 22 22 LYS CB C 39.539 0.012 1 246 22 22 LYS CG C 26.575 0.050 1 247 22 22 LYS CD C 30.185 0.036 1 248 22 22 LYS CE C 42.295 0.005 1 249 22 22 LYS N N 122.470 0.046 1 250 23 23 THR H H 8.250 0.002 1 251 23 23 THR HA H 5.647 0.003 1 252 23 23 THR HB H 4.928 0.005 1 253 23 23 THR HG2 H 1.455 0.006 1 254 23 23 THR C C 178.411 0.019 1 255 23 23 THR CA C 61.773 0.010 1 256 23 23 THR CB C 71.820 0.007 1 257 23 23 THR CG2 C 22.394 0.010 1 258 23 23 THR N N 109.009 0.027 1 259 24 24 TRP H H 8.279 0.005 1 260 24 24 TRP HA H 3.030 0.007 1 261 24 24 TRP HB2 H 3.159 0.009 2 262 24 24 TRP HB3 H 2.403 0.011 2 263 24 24 TRP HD1 H 6.898 0.004 1 264 24 24 TRP HE1 H 10.116 0.002 1 265 24 24 TRP HE3 H 7.175 0.000 1 266 24 24 TRP HZ2 H 7.118 0.008 1 267 24 24 TRP HZ3 H 7.121 0.010 1 268 24 24 TRP HH2 H 7.093 0.006 1 269 24 24 TRP C C 178.204 0.039 1 270 24 24 TRP CA C 64.581 0.039 1 271 24 24 TRP CB C 30.654 0.039 1 272 24 24 TRP CD1 C 127.070 0.039 1 273 24 24 TRP CE3 C 120.465 0.018 1 274 24 24 TRP CZ2 C 113.220 0.003 1 275 24 24 TRP CZ3 C 120.380 0.001 1 276 24 24 TRP CH2 C 124.353 0.021 1 277 24 24 TRP N N 126.345 0.025 1 278 24 24 TRP NE1 N 129.070 0.017 1 279 25 25 ALA H H 9.634 0.002 1 280 25 25 ALA HA H 3.948 0.002 1 281 25 25 ALA HB H 1.597 0.004 1 282 25 25 ALA C C 182.089 0.008 1 283 25 25 ALA CA C 55.890 0.024 1 284 25 25 ALA CB C 18.255 0.021 1 285 25 25 ALA N N 119.965 0.018 1 286 26 26 GLU H H 7.392 0.002 1 287 26 26 GLU HA H 4.063 0.009 1 288 26 26 GLU HB2 H 2.211 0.014 2 289 26 26 GLU HB3 H 2.048 0.011 2 290 26 26 GLU HG2 H 2.470 0.005 2 291 26 26 GLU HG3 H 2.247 0.012 2 292 26 26 GLU C C 179.756 0.017 1 293 26 26 GLU CA C 58.295 0.010 1 294 26 26 GLU CB C 30.483 0.018 1 295 26 26 GLU CG C 36.873 0.030 1 296 26 26 GLU N N 116.492 0.027 1 297 27 27 SER H H 8.596 0.002 1 298 27 27 SER HA H 3.855 0.004 1 299 27 27 SER HB2 H 4.384 0.004 2 300 27 27 SER HB3 H 3.637 0.002 2 301 27 27 SER C C 174.299 0.017 1 302 27 27 SER CA C 63.344 0.019 1 303 27 27 SER CB C 62.329 0.011 1 304 27 27 SER N N 121.197 0.060 1 305 28 28 GLU H H 8.133 0.007 1 306 28 28 GLU HA H 4.268 0.006 1 307 28 28 GLU HB2 H 1.171 0.024 1 308 28 28 GLU HB3 H 1.171 0.024 1 309 28 28 GLU HG2 H 2.222 0.008 1 310 28 28 GLU HG3 H 2.222 0.008 1 311 28 28 GLU C C 178.856 0.012 1 312 28 28 GLU CA C 58.199 0.025 1 313 28 28 GLU CB C 26.900 0.023 1 314 28 28 GLU CG C 34.168 0.002 1 315 28 28 GLU N N 124.173 0.042 1 316 29 29 ARG H H 7.962 0.002 1 317 29 29 ARG HA H 4.043 0.003 1 318 29 29 ARG HB2 H 1.867 0.004 1 319 29 29 ARG HB3 H 1.867 0.004 1 320 29 29 ARG HG2 H 1.760 0.003 2 321 29 29 ARG HG3 H 1.595 0.002 2 322 29 29 ARG HD2 H 3.235 0.004 1 323 29 29 ARG HD3 H 3.235 0.004 1 324 29 29 ARG HE H 7.554 0.002 1 325 29 29 ARG C C 179.339 0.016 1 326 29 29 ARG CA C 59.691 0.008 1 327 29 29 ARG CB C 30.235 0.009 1 328 29 29 ARG CG C 27.902 0.009 1 329 29 29 ARG CD C 43.088 0.068 1 330 29 29 ARG N N 120.498 0.048 1 331 29 29 ARG NE N 84.277 0.017 1 332 30 30 ASN H H 7.960 0.002 1 333 30 30 ASN HA H 4.447 0.006 1 334 30 30 ASN HB2 H 2.861 0.003 2 335 30 30 ASN HB3 H 2.674 0.008 2 336 30 30 ASN HD21 H 7.942 0.002 1 337 30 30 ASN HD22 H 7.185 0.002 1 338 30 30 ASN C C 178.153 0.007 1 339 30 30 ASN CA C 57.650 0.018 1 340 30 30 ASN CB C 40.436 0.032 1 341 30 30 ASN N N 119.000 0.028 1 342 30 30 ASN ND2 N 112.360 0.031 1 343 31 31 CYS H H 8.477 0.003 1 344 31 31 CYS HA H 4.481 0.007 1 345 31 31 CYS HB2 H 2.628 0.007 2 346 31 31 CYS HB3 H 2.508 0.004 2 347 31 31 CYS C C 178.072 0.014 1 348 31 31 CYS CA C 56.410 0.016 1 349 31 31 CYS CB C 34.709 0.013 1 350 31 31 CYS N N 116.301 0.035 1 351 32 32 SER H H 9.206 0.002 1 352 32 32 SER HA H 4.700 0.006 1 353 32 32 SER HB2 H 4.039 0.003 2 354 32 32 SER HB3 H 3.949 0.003 2 355 32 32 SER C C 179.062 0.000 1 356 32 32 SER CA C 61.663 0.012 1 357 32 32 SER CB C 62.655 0.037 1 358 32 32 SER N N 119.834 0.014 1 359 33 33 GLY H H 8.053 0.003 1 360 33 33 GLY HA2 H 4.071 0.012 1 361 33 33 GLY HA3 H 4.071 0.012 1 362 33 33 GLY C C 174.861 0.022 1 363 33 33 GLY CA C 46.667 0.025 1 364 33 33 GLY N N 111.632 0.026 1 365 34 34 MET H H 7.441 0.002 1 366 34 34 MET HA H 4.596 0.007 1 367 34 34 MET HB2 H 2.362 0.005 2 368 34 34 MET HB3 H 2.274 0.006 2 369 34 34 MET HG2 H 2.709 0.003 2 370 34 34 MET HG3 H 2.614 0.006 2 371 34 34 MET HE H 2.155 0.005 1 372 34 34 MET C C 175.356 0.004 1 373 34 34 MET CA C 54.887 0.023 1 374 34 34 MET CB C 33.959 0.007 1 375 34 34 MET CG C 32.284 0.009 1 376 34 34 MET CE C 18.212 0.004 1 377 34 34 MET N N 116.998 0.029 1 378 35 35 GLY H H 7.807 0.003 1 379 35 35 GLY HA2 H 3.957 0.008 2 380 35 35 GLY HA3 H 3.675 0.004 2 381 35 35 GLY C C 173.112 0.000 1 382 35 35 GLY CA C 45.401 0.031 1 383 35 35 GLY N N 106.474 0.039 1 384 36 36 ALA H H 7.693 0.002 1 385 36 36 ALA HA H 4.702 0.002 1 386 36 36 ALA HB H 1.517 0.006 1 387 36 36 ALA C C 174.285 0.010 1 388 36 36 ALA CA C 49.721 0.012 1 389 36 36 ALA CB C 24.662 0.012 1 390 36 36 ALA N N 121.833 0.018 1 391 37 37 HIS H H 8.078 0.003 1 392 37 37 HIS HA H 5.131 0.004 1 393 37 37 HIS HB2 H 3.423 0.011 2 394 37 37 HIS HB3 H 3.185 0.011 2 395 37 37 HIS HD2 H 7.417 0.004 1 396 37 37 HIS HE1 H 8.433 0.003 1 397 37 37 HIS C C 175.351 0.012 1 398 37 37 HIS CA C 54.573 0.014 1 399 37 37 HIS CB C 34.971 0.049 1 400 37 37 HIS CD2 C 119.955 0.058 1 401 37 37 HIS CE1 C 137.224 0.015 1 402 37 37 HIS N N 111.683 0.036 1 403 38 38 LEU H H 9.964 0.001 1 404 38 38 LEU HA H 4.773 0.005 1 405 38 38 LEU HB2 H 1.693 0.003 2 406 38 38 LEU HB3 H 1.123 0.010 2 407 38 38 LEU HG H 1.472 0.012 1 408 38 38 LEU HD1 H 0.071 0.004 2 409 38 38 LEU HD2 H 0.815 0.010 2 410 38 38 LEU C C 179.180 0.042 1 411 38 38 LEU CA C 56.366 0.011 1 412 38 38 LEU CB C 43.656 0.022 1 413 38 38 LEU CG C 26.954 0.000 1 414 38 38 LEU CD1 C 26.149 0.008 2 415 38 38 LEU CD2 C 25.173 0.079 2 416 38 38 LEU N N 123.260 0.036 1 417 39 39 MET H H 8.409 0.003 1 418 39 39 MET HA H 3.855 0.003 1 419 39 39 MET HB2 H 1.800 0.015 1 420 39 39 MET HB3 H 1.800 0.015 1 421 39 39 MET HG2 H 2.540 0.011 2 422 39 39 MET HG3 H 2.498 0.018 2 423 39 39 MET HE H 1.941 0.006 1 424 39 39 MET C C 174.874 0.017 1 425 39 39 MET CA C 58.789 0.028 1 426 39 39 MET CB C 34.405 0.061 1 427 39 39 MET CG C 33.481 0.008 1 428 39 39 MET CE C 19.542 0.003 1 429 39 39 MET N N 119.511 0.050 1 430 40 40 THR H H 6.822 0.003 1 431 40 40 THR HA H 4.013 0.005 1 432 40 40 THR HB H 3.451 0.003 1 433 40 40 THR HG2 H 0.412 0.009 1 434 40 40 THR C C 172.936 0.000 1 435 40 40 THR CA C 59.869 0.033 1 436 40 40 THR CB C 70.587 0.006 1 437 40 40 THR CG2 C 21.239 0.006 1 438 40 40 THR N N 123.771 0.052 1 439 41 41 ILE HA H 4.249 0.005 1 440 41 41 ILE HB H 2.258 0.009 1 441 41 41 ILE HG12 H 1.746 0.003 2 442 41 41 ILE HG13 H 1.132 0.004 2 443 41 41 ILE HG2 H 1.047 0.005 1 444 41 41 ILE HD1 H 1.048 0.005 1 445 41 41 ILE C C 174.349 0.000 1 446 41 41 ILE CA C 59.757 0.029 1 447 41 41 ILE CB C 38.571 0.018 1 448 41 41 ILE CG1 C 28.552 0.011 1 449 41 41 ILE CG2 C 18.755 0.011 1 450 41 41 ILE CD1 C 13.471 0.013 1 451 42 42 SER H H 9.230 0.002 1 452 42 42 SER HA H 4.647 0.007 1 453 42 42 SER HB2 H 3.924 0.006 2 454 42 42 SER HB3 H 3.882 0.009 2 455 42 42 SER C C 174.502 0.036 1 456 42 42 SER CA C 59.768 0.013 1 457 42 42 SER CB C 64.720 0.009 1 458 42 42 SER N N 122.113 0.012 1 459 43 43 THR H H 7.559 0.002 1 460 43 43 THR HA H 4.807 0.001 1 461 43 43 THR HB H 4.593 0.006 1 462 43 43 THR HG2 H 1.284 0.004 1 463 43 43 THR C C 173.812 0.002 1 464 43 43 THR CA C 59.249 0.010 1 465 43 43 THR CB C 73.128 0.016 1 466 43 43 THR CG2 C 22.132 0.008 1 467 43 43 THR N N 108.516 0.039 1 468 44 44 GLU H H 9.377 0.001 1 469 44 44 GLU HA H 3.449 0.003 1 470 44 44 GLU HB2 H 2.080 0.006 2 471 44 44 GLU HB3 H 1.973 0.004 2 472 44 44 GLU HG2 H 2.182 0.009 2 473 44 44 GLU HG3 H 1.916 0.015 2 474 44 44 GLU C C 178.262 0.027 1 475 44 44 GLU CA C 59.329 0.014 1 476 44 44 GLU CB C 29.442 0.010 1 477 44 44 GLU CG C 36.234 0.034 1 478 44 44 GLU N N 123.057 0.015 1 479 45 45 ALA H H 8.328 0.002 1 480 45 45 ALA HA H 4.050 0.005 1 481 45 45 ALA HB H 1.599 0.003 1 482 45 45 ALA C C 180.096 0.009 1 483 45 45 ALA CA C 55.180 0.022 1 484 45 45 ALA CB C 18.267 0.012 1 485 45 45 ALA N N 119.910 0.037 1 486 46 46 GLU H H 7.852 0.002 1 487 46 46 GLU HA H 3.612 0.004 1 488 46 46 GLU HB2 H 2.239 0.008 1 489 46 46 GLU HB3 H 2.239 0.007 1 490 46 46 GLU HG2 H 2.322 0.009 1 491 46 46 GLU HG3 H 2.322 0.009 1 492 46 46 GLU C C 177.452 0.015 1 493 46 46 GLU CA C 59.284 0.010 1 494 46 46 GLU CB C 30.513 0.028 1 495 46 46 GLU CG C 36.410 0.024 1 496 46 46 GLU N N 118.861 0.037 1 497 47 47 GLN H H 7.054 0.002 1 498 47 47 GLN HA H 3.687 0.004 1 499 47 47 GLN HB2 H 1.854 0.016 2 500 47 47 GLN HB3 H 1.933 0.009 2 501 47 47 GLN HG2 H 1.615 0.008 2 502 47 47 GLN HG3 H 2.101 0.012 2 503 47 47 GLN HE21 H 4.836 0.000 1 504 47 47 GLN HE22 H 7.156 0.002 1 505 47 47 GLN C C 176.429 0.008 1 506 47 47 GLN CA C 59.908 0.031 1 507 47 47 GLN CB C 29.976 0.047 1 508 47 47 GLN CG C 35.918 0.066 1 509 47 47 GLN N N 119.473 0.011 1 510 47 47 GLN NE2 N 105.038 0.079 1 511 48 48 ASN H H 8.416 0.012 1 512 48 48 ASN HA H 4.213 0.004 1 513 48 48 ASN HB2 H 2.647 0.005 1 514 48 48 ASN HB3 H 2.646 0.005 1 515 48 48 ASN HD21 H 7.503 0.002 1 516 48 48 ASN HD22 H 6.904 0.005 1 517 48 48 ASN C C 176.986 0.008 1 518 48 48 ASN CA C 55.029 0.020 1 519 48 48 ASN CB C 37.558 0.015 1 520 48 48 ASN N N 115.182 0.037 1 521 48 48 ASN ND2 N 110.914 0.038 1 522 49 49 PHE H H 7.473 0.004 1 523 49 49 PHE HA H 3.979 0.006 1 524 49 49 PHE HB2 H 2.234 0.009 2 525 49 49 PHE HB3 H 2.014 0.005 2 526 49 49 PHE HD1 H 6.648 0.004 3 527 49 49 PHE HD2 H 6.648 0.004 3 528 49 49 PHE HE1 H 7.104 0.000 3 529 49 49 PHE HE2 H 7.104 0.000 3 530 49 49 PHE C C 177.254 0.022 1 531 49 49 PHE CA C 60.162 0.019 1 532 49 49 PHE CB C 38.083 0.017 1 533 49 49 PHE CD1 C 132.302 0.004 3 534 49 49 PHE CD2 C 132.302 0.004 3 535 49 49 PHE CE1 C 131.129 0.000 3 536 49 49 PHE CE2 C 131.129 0.000 3 537 49 49 PHE N N 118.413 0.022 1 538 50 50 ILE H H 7.020 0.002 1 539 50 50 ILE HA H 3.541 0.005 1 540 50 50 ILE HB H 1.303 0.004 1 541 50 50 ILE HG12 H 1.238 0.004 2 542 50 50 ILE HG13 H 1.113 0.006 2 543 50 50 ILE HG2 H 0.722 0.006 1 544 50 50 ILE HD1 H 0.700 0.004 1 545 50 50 ILE C C 176.891 0.010 1 546 50 50 ILE CA C 59.652 0.022 1 547 50 50 ILE CB C 39.209 0.015 1 548 50 50 ILE CG1 C 29.917 0.013 1 549 50 50 ILE CG2 C 19.177 0.014 1 550 50 50 ILE CD1 C 14.369 0.009 1 551 50 50 ILE N N 117.601 0.030 1 552 51 51 ILE H H 7.216 0.004 1 553 51 51 ILE HA H 2.893 0.005 1 554 51 51 ILE HB H 1.053 0.008 1 555 51 51 ILE HG2 H 0.328 0.004 1 556 51 51 ILE HD1 H 0.859 0.003 1 557 51 51 ILE C C 177.092 0.021 1 558 51 51 ILE CA C 64.204 0.018 1 559 51 51 ILE CB C 36.920 0.023 1 560 51 51 ILE CG2 C 17.437 0.007 1 561 51 51 ILE CD1 C 14.451 0.013 1 562 51 51 ILE N N 114.824 0.065 1 563 52 52 GLN H H 6.416 0.003 1 564 52 52 GLN HA H 3.770 0.002 1 565 52 52 GLN HB2 H 1.233 0.003 2 566 52 52 GLN HB3 H 1.031 0.005 2 567 52 52 GLN HG2 H 1.640 0.003 2 568 52 52 GLN HG3 H 1.365 0.005 2 569 52 52 GLN HE21 H 7.236 0.002 1 570 52 52 GLN HE22 H 6.856 0.003 1 571 52 52 GLN C C 176.442 0.016 1 572 52 52 GLN CA C 57.270 0.009 1 573 52 52 GLN CB C 29.020 0.018 1 574 52 52 GLN CG C 33.375 0.008 1 575 52 52 GLN N N 116.767 0.026 1 576 52 52 GLN NE2 N 112.788 0.033 1 577 53 53 PHE H H 7.216 0.003 1 578 53 53 PHE HA H 4.577 0.004 1 579 53 53 PHE HB2 H 3.398 0.005 2 580 53 53 PHE HB3 H 2.223 0.003 2 581 53 53 PHE HD1 H 6.893 0.006 3 582 53 53 PHE HD2 H 6.893 0.006 3 583 53 53 PHE HE1 H 6.626 0.014 3 584 53 53 PHE HE2 H 6.626 0.014 3 585 53 53 PHE HZ H 7.058 0.012 1 586 53 53 PHE C C 174.993 0.015 1 587 53 53 PHE CA C 56.895 0.013 1 588 53 53 PHE CB C 39.533 0.014 1 589 53 53 PHE CD1 C 131.354 0.036 3 590 53 53 PHE CD2 C 131.354 0.036 3 591 53 53 PHE CE1 C 132.231 0.080 3 592 53 53 PHE CE2 C 132.231 0.080 3 593 53 53 PHE CZ C 129.575 0.036 1 594 53 53 PHE N N 115.400 0.037 1 595 54 54 LEU H H 6.668 0.003 1 596 54 54 LEU HA H 4.091 0.007 1 597 54 54 LEU HB2 H 0.963 0.014 1 598 54 54 LEU HB3 H 0.961 0.011 1 599 54 54 LEU HG H 1.308 0.003 1 600 54 54 LEU HD1 H -0.566 0.007 2 601 54 54 LEU HD2 H -0.599 0.008 2 602 54 54 LEU C C 175.467 0.014 1 603 54 54 LEU CA C 53.571 0.007 1 604 54 54 LEU CB C 41.707 0.011 1 605 54 54 LEU CG C 24.337 0.004 1 606 54 54 LEU CD1 C 19.020 0.005 2 607 54 54 LEU CD2 C 24.559 0.034 2 608 54 54 LEU N N 118.096 0.026 1 609 55 55 ASP H H 8.687 0.006 1 610 55 55 ASP HA H 4.815 0.004 1 611 55 55 ASP HB2 H 3.218 0.007 2 612 55 55 ASP HB3 H 2.598 0.011 2 613 55 55 ASP C C 177.896 0.014 1 614 55 55 ASP CA C 53.098 0.017 1 615 55 55 ASP CB C 42.662 0.160 1 616 55 55 ASP N N 123.723 0.018 1 617 56 56 ARG H H 8.758 0.003 1 618 56 56 ARG HA H 4.310 0.010 1 619 56 56 ARG HB2 H 1.420 0.011 1 620 56 56 ARG HB3 H 1.420 0.011 1 621 56 56 ARG HG2 H 1.662 0.006 2 622 56 56 ARG HG3 H 0.788 0.007 2 623 56 56 ARG HD2 H 2.403 0.006 2 624 56 56 ARG HD3 H 2.102 0.005 2 625 56 56 ARG HE H 6.649 0.001 1 626 56 56 ARG C C 178.201 0.024 1 627 56 56 ARG CA C 58.958 0.016 1 628 56 56 ARG CB C 30.578 0.042 1 629 56 56 ARG CG C 27.567 0.069 1 630 56 56 ARG CD C 43.505 0.019 1 631 56 56 ARG N N 124.370 0.023 1 632 56 56 ARG NE N 84.577 0.025 1 633 57 57 ARG H H 9.150 0.002 1 634 57 57 ARG HA H 4.294 0.006 1 635 57 57 ARG HB2 H 1.756 0.007 2 636 57 57 ARG HB3 H 1.980 0.002 2 637 57 57 ARG HG2 H 1.697 0.003 1 638 57 57 ARG HG3 H 1.697 0.003 1 639 57 57 ARG HD2 H 3.303 0.001 2 640 57 57 ARG HD3 H 3.206 0.005 2 641 57 57 ARG HE H 7.804 0.002 1 642 57 57 ARG C C 177.064 0.000 1 643 57 57 ARG CA C 57.532 0.031 1 644 57 57 ARG CB C 30.692 0.068 1 645 57 57 ARG CG C 27.246 0.021 1 646 57 57 ARG CD C 43.686 0.005 1 647 57 57 ARG N N 120.411 0.012 1 648 57 57 ARG NE N 84.784 0.030 1 649 58 58 LEU H H 8.328 0.002 1 650 58 58 LEU HA H 4.704 0.004 1 651 58 58 LEU HB2 H 2.045 0.012 2 652 58 58 LEU HB3 H 1.047 0.011 2 653 58 58 LEU HG H 1.456 0.008 1 654 58 58 LEU HD1 H 1.008 0.008 2 655 58 58 LEU HD2 H 0.781 0.004 2 656 58 58 LEU C C 176.450 0.000 1 657 58 58 LEU CA C 54.279 0.065 1 658 58 58 LEU CB C 43.258 0.005 1 659 58 58 LEU CG C 27.324 0.032 1 660 58 58 LEU CD1 C 25.126 0.024 2 661 58 58 LEU CD2 C 21.955 0.011 2 662 58 58 LEU N N 119.445 0.034 1 663 59 59 SER H H 8.470 0.002 1 664 59 59 SER HA H 5.505 0.003 1 665 59 59 SER HB2 H 3.850 0.005 2 666 59 59 SER HB3 H 3.584 0.004 2 667 59 59 SER C C 173.263 0.009 1 668 59 59 SER CA C 57.199 0.009 1 669 59 59 SER CB C 65.064 0.011 1 670 59 59 SER N N 116.536 0.034 1 671 60 60 TYR H H 8.897 0.002 1 672 60 60 TYR HA H 4.277 0.009 1 673 60 60 TYR HB2 H 2.441 0.010 2 674 60 60 TYR HB3 H 2.856 0.021 2 675 60 60 TYR HD1 H 7.309 0.004 3 676 60 60 TYR HD2 H 6.771 0.009 3 677 60 60 TYR HE1 H 7.414 0.009 3 678 60 60 TYR HE2 H 6.445 0.006 3 679 60 60 TYR HH H 9.696 0.000 1 680 60 60 TYR C C 175.560 0.014 1 681 60 60 TYR CA C 56.472 0.023 1 682 60 60 TYR CB C 41.507 0.050 1 683 60 60 TYR CD1 C 134.402 0.026 3 684 60 60 TYR CD2 C 133.676 0.050 3 685 60 60 TYR CE1 C 121.732 0.061 3 686 60 60 TYR CE2 C 117.457 0.073 3 687 60 60 TYR N N 120.274 0.025 1 688 61 61 PHE H H 9.521 0.003 1 689 61 61 PHE HA H 5.288 0.002 1 690 61 61 PHE HB2 H 3.505 0.004 2 691 61 61 PHE HB3 H 3.067 0.009 2 692 61 61 PHE HD1 H 7.198 0.015 3 693 61 61 PHE HD2 H 7.198 0.015 3 694 61 61 PHE HE1 H 7.910 0.005 3 695 61 61 PHE HE2 H 7.910 0.005 3 696 61 61 PHE C C 175.433 0.029 1 697 61 61 PHE CA C 61.075 0.004 1 698 61 61 PHE CB C 40.869 0.019 1 699 61 61 PHE CD1 C 131.502 0.000 3 700 61 61 PHE CD2 C 131.502 0.000 3 701 61 61 PHE CE1 C 131.846 0.061 3 702 61 61 PHE CE2 C 131.846 0.061 3 703 61 61 PHE N N 123.635 0.028 1 704 62 62 LEU H H 8.394 0.004 1 705 62 62 LEU HA H 5.073 0.003 1 706 62 62 LEU HB2 H 1.900 0.010 2 707 62 62 LEU HB3 H 1.514 0.005 2 708 62 62 LEU HG H 1.804 0.005 1 709 62 62 LEU HD1 H 0.905 0.007 2 710 62 62 LEU HD2 H 0.281 0.004 2 711 62 62 LEU C C 179.521 0.000 1 712 62 62 LEU CA C 51.783 0.013 1 713 62 62 LEU CB C 46.276 0.008 1 714 62 62 LEU CG C 26.932 0.000 1 715 62 62 LEU CD1 C 22.920 0.026 2 716 62 62 LEU CD2 C 25.497 0.006 2 717 62 62 LEU N N 114.382 0.051 1 718 63 63 GLY H H 9.253 0.003 1 719 63 63 GLY HA2 H 4.441 0.011 2 720 63 63 GLY HA3 H 4.149 0.008 2 721 63 63 GLY C C 172.404 0.006 1 722 63 63 GLY CA C 48.393 0.005 1 723 63 63 GLY N N 106.675 0.029 1 724 64 64 LEU H H 6.840 0.010 1 725 64 64 LEU HA H 4.584 0.003 1 726 64 64 LEU HB2 H 0.274 0.006 2 727 64 64 LEU HB3 H 1.032 0.010 2 728 64 64 LEU HG H 0.991 0.006 1 729 64 64 LEU HD1 H -0.283 0.005 2 730 64 64 LEU HD2 H -0.677 0.004 2 731 64 64 LEU CA C 54.302 0.017 1 732 64 64 LEU CB C 43.272 0.012 1 733 64 64 LEU CG C 25.751 0.000 1 734 64 64 LEU CD1 C 25.327 0.032 2 735 64 64 LEU CD2 C 21.992 0.018 2 736 64 64 LEU N N 124.754 0.049 1 737 65 65 ARG H H 8.218 0.004 1 738 65 65 ARG HA H 5.160 0.005 1 739 65 65 ARG HB2 H 1.385 0.007 2 740 65 65 ARG HB3 H 1.038 0.015 2 741 65 65 ARG HG2 H 1.151 0.006 2 742 65 65 ARG HG3 H 0.883 0.007 2 743 65 65 ARG HD2 H 1.892 0.013 2 744 65 65 ARG HD3 H 1.802 0.004 2 745 65 65 ARG C C 174.245 0.000 1 746 65 65 ARG CA C 54.904 0.022 1 747 65 65 ARG CB C 34.531 0.043 1 748 65 65 ARG CG C 26.908 0.005 1 749 65 65 ARG CD C 43.229 0.009 1 750 65 65 ARG N N 124.476 0.067 1 751 66 66 ASP H H 8.756 0.003 1 752 66 66 ASP HA H 4.429 0.005 1 753 66 66 ASP HB2 H 1.514 0.000 2 754 66 66 ASP HB3 H 0.568 0.025 2 755 66 66 ASP C C 176.516 0.000 1 756 66 66 ASP CA C 51.854 0.012 1 757 66 66 ASP CB C 39.768 0.014 1 758 66 66 ASP N N 126.754 0.047 1 759 67 67 GLU H H 8.488 0.003 1 760 67 67 GLU HA H 3.776 0.008 1 761 67 67 GLU HB2 H 1.877 0.004 1 762 67 67 GLU HB3 H 1.877 0.004 1 763 67 67 GLU HG2 H 2.113 0.006 1 764 67 67 GLU HG3 H 2.113 0.006 1 765 67 67 GLU C C 175.648 0.036 1 766 67 67 GLU CA C 58.848 0.021 1 767 67 67 GLU CB C 30.316 0.034 1 768 67 67 GLU CG C 35.931 0.042 1 769 67 67 GLU N N 123.390 0.027 1 770 68 68 ASN H H 8.336 0.004 1 771 68 68 ASN HA H 4.664 0.010 1 772 68 68 ASN HB2 H 2.796 0.004 2 773 68 68 ASN HB3 H 2.555 0.013 2 774 68 68 ASN HD21 H 7.448 0.005 1 775 68 68 ASN HD22 H 6.819 0.004 1 776 68 68 ASN C C 174.482 0.015 1 777 68 68 ASN CA C 52.914 0.038 1 778 68 68 ASN CB C 39.412 0.039 1 779 68 68 ASN N N 114.882 0.022 1 780 68 68 ASN ND2 N 111.778 0.047 1 781 69 69 ALA H H 7.444 0.004 1 782 69 69 ALA HA H 3.874 0.003 1 783 69 69 ALA HB H 1.311 0.004 1 784 69 69 ALA C C 177.082 0.011 1 785 69 69 ALA CA C 53.632 0.018 1 786 69 69 ALA CB C 17.171 0.018 1 787 69 69 ALA N N 118.915 0.017 1 788 70 70 LYS H H 7.925 0.002 1 789 70 70 LYS HA H 4.318 0.005 1 790 70 70 LYS HB2 H 1.905 0.005 2 791 70 70 LYS HB3 H 1.526 0.005 2 792 70 70 LYS HG2 H 1.262 0.004 2 793 70 70 LYS HG3 H 1.353 0.009 2 794 70 70 LYS HD2 H 1.574 0.016 1 795 70 70 LYS HD3 H 1.574 0.016 1 796 70 70 LYS HE2 H 2.931 0.013 1 797 70 70 LYS HE3 H 2.931 0.013 1 798 70 70 LYS C C 177.726 0.000 1 799 70 70 LYS CA C 55.423 0.044 1 800 70 70 LYS CB C 32.736 0.031 1 801 70 70 LYS CG C 24.681 0.040 1 802 70 70 LYS CD C 28.584 0.038 1 803 70 70 LYS CE C 42.009 0.000 1 804 70 70 LYS N N 117.439 0.016 1 805 71 71 GLY HA2 H 3.956 0.007 2 806 71 71 GLY HA3 H 3.078 0.021 2 807 71 71 GLY C C 175.127 0.000 1 808 71 71 GLY CA C 45.674 0.011 1 809 72 72 GLN H H 7.749 0.002 1 810 72 72 GLN HA H 4.391 0.004 1 811 72 72 GLN HB2 H 1.964 0.011 2 812 72 72 GLN HB3 H 1.684 0.007 2 813 72 72 GLN HG2 H 2.146 0.009 1 814 72 72 GLN HG3 H 2.146 0.009 1 815 72 72 GLN HE21 H 7.497 0.003 1 816 72 72 GLN HE22 H 6.852 0.002 1 817 72 72 GLN C C 174.283 0.007 1 818 72 72 GLN CA C 53.157 0.017 1 819 72 72 GLN CB C 27.633 0.018 1 820 72 72 GLN CG C 33.700 0.036 1 821 72 72 GLN N N 124.084 0.026 1 822 72 72 GLN NE2 N 112.284 0.046 1 823 73 73 TRP H H 6.599 0.005 1 824 73 73 TRP HA H 3.905 0.010 1 825 73 73 TRP HB2 H 2.126 0.011 2 826 73 73 TRP HB3 H 1.271 0.013 2 827 73 73 TRP HD1 H 7.044 0.008 1 828 73 73 TRP HE1 H 10.179 0.002 1 829 73 73 TRP HE3 H 6.822 0.008 1 830 73 73 TRP HZ2 H 7.224 0.005 1 831 73 73 TRP HZ3 H 6.592 0.008 1 832 73 73 TRP HH2 H 6.921 0.005 1 833 73 73 TRP C C 175.776 0.019 1 834 73 73 TRP CA C 56.821 0.009 1 835 73 73 TRP CB C 28.876 0.011 1 836 73 73 TRP CD1 C 127.506 0.021 1 837 73 73 TRP CE3 C 120.224 0.073 1 838 73 73 TRP CZ2 C 115.298 0.048 1 839 73 73 TRP CZ3 C 122.434 0.099 1 840 73 73 TRP CH2 C 124.242 0.062 1 841 73 73 TRP N N 121.803 0.026 1 842 73 73 TRP NE1 N 128.301 0.034 1 843 74 74 ARG H H 8.443 0.003 1 844 74 74 ARG HA H 4.706 0.002 1 845 74 74 ARG HB2 H 1.898 0.004 2 846 74 74 ARG HB3 H 1.757 0.002 2 847 74 74 ARG HG2 H 1.696 0.008 1 848 74 74 ARG HG3 H 1.696 0.008 1 849 74 74 ARG HD2 H 3.302 0.003 2 850 74 74 ARG HD3 H 3.223 0.002 2 851 74 74 ARG HE H 7.220 0.002 1 852 74 74 ARG C C 176.980 0.009 1 853 74 74 ARG CA C 54.333 0.020 1 854 74 74 ARG CB C 34.623 0.014 1 855 74 74 ARG CD C 43.448 0.003 1 856 74 74 ARG N N 119.549 0.046 1 857 74 74 ARG NE N 85.727 0.027 1 858 75 75 TRP H H 9.052 0.001 1 859 75 75 TRP HA H 5.427 0.012 1 860 75 75 TRP HB2 H 3.574 0.009 2 861 75 75 TRP HB3 H 3.393 0.008 2 862 75 75 TRP HD1 H 7.430 0.005 1 863 75 75 TRP HE1 H 11.046 0.003 1 864 75 75 TRP HE3 H 7.649 0.011 1 865 75 75 TRP HZ2 H 8.145 0.006 1 866 75 75 TRP HZ3 H 7.221 0.003 1 867 75 75 TRP HH2 H 6.807 0.010 1 868 75 75 TRP C C 180.474 0.000 1 869 75 75 TRP CA C 55.766 0.008 1 870 75 75 TRP CB C 31.030 0.028 1 871 75 75 TRP CD1 C 129.633 0.042 1 872 75 75 TRP CE3 C 122.606 0.047 1 873 75 75 TRP CZ2 C 117.153 0.024 1 874 75 75 TRP CZ3 C 122.458 0.000 1 875 75 75 TRP CH2 C 122.520 0.000 1 876 75 75 TRP N N 125.690 0.040 1 877 75 75 TRP NE1 N 130.412 0.012 1 878 76 76 VAL HA H 4.278 0.004 1 879 76 76 VAL HB H 2.586 0.007 1 880 76 76 VAL HG1 H 1.238 0.006 2 881 76 76 VAL HG2 H 1.253 0.009 2 882 76 76 VAL C C 175.431 0.000 1 883 76 76 VAL CA C 64.564 0.018 1 884 76 76 VAL CB C 32.369 0.017 1 885 76 76 VAL CG1 C 20.880 0.039 2 886 76 76 VAL CG2 C 22.795 0.020 2 887 77 77 ASP H H 8.004 0.004 1 888 77 77 ASP HA H 3.978 0.004 1 889 77 77 ASP HB2 H 3.113 0.007 2 890 77 77 ASP HB3 H 2.107 0.007 2 891 77 77 ASP C C 176.293 0.003 1 892 77 77 ASP CA C 52.759 0.019 1 893 77 77 ASP CB C 40.410 0.047 1 894 77 77 ASP N N 119.941 0.040 1 895 78 78 GLN H H 8.124 0.002 1 896 78 78 GLN HA H 4.125 0.005 1 897 78 78 GLN HB2 H 2.504 0.004 2 898 78 78 GLN HB3 H 2.394 0.000 2 899 78 78 GLN HG2 H 2.334 0.008 1 900 78 78 GLN HG3 H 2.334 0.008 1 901 78 78 GLN HE21 H 6.873 0.007 1 902 78 78 GLN HE22 H 7.516 0.001 1 903 78 78 GLN C C 176.387 0.007 1 904 78 78 GLN CA C 57.792 0.014 1 905 78 78 GLN CB C 26.101 0.015 1 906 78 78 GLN CG C 34.597 0.009 1 907 78 78 GLN N N 109.962 0.034 1 908 78 78 GLN NE2 N 112.618 0.013 1 909 79 79 THR H H 8.172 0.002 1 910 79 79 THR HA H 4.250 0.004 1 911 79 79 THR HB H 3.831 0.004 1 912 79 79 THR HG2 H 1.135 0.003 1 913 79 79 THR C C 172.901 0.000 1 914 79 79 THR CA C 63.165 0.054 1 915 79 79 THR CB C 69.427 0.025 1 916 79 79 THR CG2 C 20.259 0.012 1 917 79 79 THR N N 121.656 0.057 1 918 80 80 PRO HA H 4.522 0.002 1 919 80 80 PRO HB2 H 2.465 0.002 2 920 80 80 PRO HB3 H 1.959 0.007 2 921 80 80 PRO HG2 H 2.241 0.003 2 922 80 80 PRO HG3 H 2.104 0.002 2 923 80 80 PRO HD2 H 3.773 0.003 2 924 80 80 PRO HD3 H 4.114 0.005 2 925 80 80 PRO C C 176.940 0.013 1 926 80 80 PRO CA C 63.688 0.010 1 927 80 80 PRO CB C 32.187 0.023 1 928 80 80 PRO CG C 28.233 0.035 1 929 80 80 PRO CD C 51.312 0.009 1 930 81 81 PHE H H 9.015 0.005 1 931 81 81 PHE HA H 4.909 0.013 1 932 81 81 PHE HB2 H 2.916 0.002 2 933 81 81 PHE HB3 H 3.096 0.006 2 934 81 81 PHE HD1 H 7.140 0.005 3 935 81 81 PHE HD2 H 7.140 0.005 3 936 81 81 PHE HE1 H 7.280 0.008 3 937 81 81 PHE HE2 H 7.280 0.008 3 938 81 81 PHE HZ H 7.280 0.007 1 939 81 81 PHE C C 174.853 0.014 1 940 81 81 PHE CA C 58.353 0.067 1 941 81 81 PHE CB C 40.019 0.047 1 942 81 81 PHE CD1 C 132.376 0.025 3 943 81 81 PHE CD2 C 132.376 0.025 3 944 81 81 PHE CE1 C 131.453 0.079 3 945 81 81 PHE CE2 C 131.453 0.079 3 946 81 81 PHE CZ C 130.890 0.000 1 947 81 81 PHE N N 125.403 0.028 1 948 82 82 ASN H H 8.985 0.005 1 949 82 82 ASN HA H 5.055 0.002 1 950 82 82 ASN HB2 H 2.697 0.005 2 951 82 82 ASN HB3 H 3.101 0.008 2 952 82 82 ASN HD21 H 7.749 0.002 1 953 82 82 ASN HD22 H 7.115 0.011 1 954 82 82 ASN C C 173.643 0.000 1 955 82 82 ASN CA C 48.803 0.021 1 956 82 82 ASN CB C 39.495 0.024 1 957 82 82 ASN N N 129.264 0.029 1 958 82 82 ASN ND2 N 111.513 0.034 1 959 83 83 PRO HA H 4.003 0.002 1 960 83 83 PRO HB2 H 2.528 0.005 2 961 83 83 PRO HB3 H 2.102 0.005 2 962 83 83 PRO HG2 H 2.204 0.003 2 963 83 83 PRO HG3 H 2.004 0.005 2 964 83 83 PRO HD2 H 3.865 0.005 2 965 83 83 PRO HD3 H 3.774 0.004 2 966 83 83 PRO C C 177.123 0.000 1 967 83 83 PRO CA C 63.785 0.020 1 968 83 83 PRO CB C 32.514 0.024 1 969 83 83 PRO CG C 27.069 0.046 1 970 83 83 PRO CD C 51.252 0.011 1 971 84 84 ARG H H 7.697 0.002 1 972 84 84 ARG HA H 4.323 0.005 1 973 84 84 ARG HB2 H 1.997 0.004 2 974 84 84 ARG HB3 H 1.704 0.007 2 975 84 84 ARG HG2 H 1.632 0.005 1 976 84 84 ARG HG3 H 1.632 0.005 1 977 84 84 ARG HD2 H 3.232 0.002 1 978 84 84 ARG HD3 H 3.232 0.002 1 979 84 84 ARG HE H 7.252 0.002 1 980 84 84 ARG C C 176.890 0.029 1 981 84 84 ARG CA C 56.003 0.019 1 982 84 84 ARG CB C 30.158 0.013 1 983 84 84 ARG CG C 27.659 0.000 1 984 84 84 ARG CD C 43.131 0.014 1 985 84 84 ARG N N 114.801 0.046 1 986 84 84 ARG NE N 84.729 0.000 1 987 85 85 ARG H H 7.596 0.003 1 988 85 85 ARG HA H 4.305 0.008 1 989 85 85 ARG HB2 H 1.563 0.016 2 990 85 85 ARG HB3 H 1.877 0.004 2 991 85 85 ARG HG2 H 1.519 0.016 1 992 85 85 ARG HG3 H 1.516 0.014 1 993 85 85 ARG HD2 H 3.313 0.001 2 994 85 85 ARG HD3 H 3.236 0.003 2 995 85 85 ARG HE H 7.242 0.002 1 996 85 85 ARG C C 173.017 0.006 1 997 85 85 ARG CA C 53.809 0.024 1 998 85 85 ARG CB C 30.040 0.074 1 999 85 85 ARG CG C 27.103 0.000 1 1000 85 85 ARG CD C 43.634 0.003 1 1001 85 85 ARG N N 123.958 0.033 1 1002 85 85 ARG NE N 85.274 0.084 1 1003 86 86 VAL H H 6.570 0.002 1 1004 86 86 VAL HA H 3.799 0.004 1 1005 86 86 VAL HB H 1.173 0.008 1 1006 86 86 VAL HG1 H 0.746 0.004 2 1007 86 86 VAL HG2 H 0.936 0.005 2 1008 86 86 VAL CA C 58.266 0.008 1 1009 86 86 VAL CB C 34.226 0.029 1 1010 86 86 VAL CG1 C 17.988 0.011 2 1011 86 86 VAL CG2 C 22.444 0.009 2 1012 86 86 VAL N N 110.039 0.026 1 1013 87 87 PHE HA H 4.322 0.005 1 1014 87 87 PHE HB2 H 2.809 0.008 2 1015 87 87 PHE HB3 H 0.754 0.009 2 1016 87 87 PHE HD1 H 6.802 0.006 3 1017 87 87 PHE HD2 H 6.802 0.006 3 1018 87 87 PHE HE1 H 6.892 0.004 3 1019 87 87 PHE HE2 H 6.892 0.004 3 1020 87 87 PHE HZ H 6.814 0.007 1 1021 87 87 PHE C C 173.471 0.012 1 1022 87 87 PHE CA C 55.377 0.067 1 1023 87 87 PHE CB C 37.384 0.007 1 1024 87 87 PHE CD1 C 132.421 0.039 3 1025 87 87 PHE CD2 C 132.421 0.039 3 1026 87 87 PHE CE1 C 130.314 0.052 3 1027 87 87 PHE CE2 C 130.314 0.052 3 1028 87 87 PHE CZ C 127.824 0.014 1 1029 88 88 TRP H H 6.633 0.002 1 1030 88 88 TRP HA H 4.802 0.008 1 1031 88 88 TRP HB2 H 3.536 0.008 2 1032 88 88 TRP HB3 H 2.832 0.011 2 1033 88 88 TRP HD1 H 7.185 0.003 1 1034 88 88 TRP HE1 H 10.367 0.002 1 1035 88 88 TRP HE3 H 7.670 0.006 1 1036 88 88 TRP HZ2 H 6.206 0.009 1 1037 88 88 TRP HZ3 H 6.688 0.010 1 1038 88 88 TRP HH2 H 5.736 0.005 1 1039 88 88 TRP C C 179.297 0.002 1 1040 88 88 TRP CA C 57.237 0.015 1 1041 88 88 TRP CB C 31.550 0.030 1 1042 88 88 TRP CD1 C 128.239 0.045 1 1043 88 88 TRP CE3 C 121.685 0.040 1 1044 88 88 TRP CZ2 C 113.562 0.017 1 1045 88 88 TRP CZ3 C 120.724 0.038 1 1046 88 88 TRP CH2 C 126.066 0.014 1 1047 88 88 TRP N N 118.538 0.029 1 1048 88 88 TRP NE1 N 128.361 0.022 1 1049 89 89 HIS H H 9.473 0.002 1 1050 89 89 HIS HA H 4.371 0.004 1 1051 89 89 HIS HB2 H 3.294 0.017 1 1052 89 89 HIS HB3 H 3.294 0.017 1 1053 89 89 HIS HD2 H 6.757 0.014 1 1054 89 89 HIS HE1 H 8.405 0.005 1 1055 89 89 HIS C C 175.621 0.010 1 1056 89 89 HIS CA C 58.121 0.010 1 1057 89 89 HIS CB C 32.712 0.058 1 1058 89 89 HIS CD2 C 118.959 0.030 1 1059 89 89 HIS CE1 C 139.914 0.015 1 1060 89 89 HIS N N 122.693 0.070 1 1061 90 90 LYS H H 8.741 0.003 1 1062 90 90 LYS HA H 4.111 0.004 1 1063 90 90 LYS HB2 H 1.847 0.007 2 1064 90 90 LYS HB3 H 1.785 0.003 2 1065 90 90 LYS HG2 H 1.521 0.002 2 1066 90 90 LYS HG3 H 1.461 0.002 2 1067 90 90 LYS HD2 H 1.710 0.011 1 1068 90 90 LYS HD3 H 1.710 0.011 1 1069 90 90 LYS HE2 H 3.001 0.005 1 1070 90 90 LYS HE3 H 3.001 0.005 1 1071 90 90 LYS C C 177.228 0.013 1 1072 90 90 LYS CA C 58.242 0.026 1 1073 90 90 LYS CB C 32.482 0.040 1 1074 90 90 LYS CG C 24.822 0.034 1 1075 90 90 LYS CD C 29.250 0.000 1 1076 90 90 LYS CE C 42.083 0.000 1 1077 90 90 LYS N N 120.826 0.022 1 1078 91 91 ASN H H 8.906 0.003 1 1079 91 91 ASN HA H 4.316 0.005 1 1080 91 91 ASN HB2 H 3.125 0.004 2 1081 91 91 ASN HB3 H 3.003 0.006 2 1082 91 91 ASN HD21 H 6.909 0.002 1 1083 91 91 ASN HD22 H 7.625 0.002 1 1084 91 91 ASN C C 173.391 0.010 1 1085 91 91 ASN CA C 55.335 0.087 1 1086 91 91 ASN CB C 37.385 0.014 1 1087 91 91 ASN N N 117.166 0.025 1 1088 91 91 ASN ND2 N 113.273 0.019 1 1089 92 92 GLU H H 7.738 0.002 1 1090 92 92 GLU HA H 4.287 0.017 1 1091 92 92 GLU HB2 H 2.513 0.004 2 1092 92 92 GLU HB3 H 2.278 0.012 2 1093 92 92 GLU HG2 H 2.247 0.012 1 1094 92 92 GLU HG3 H 2.241 0.003 1 1095 92 92 GLU C C 173.188 0.000 1 1096 92 92 GLU CA C 53.271 0.005 1 1097 92 92 GLU CB C 30.454 0.005 1 1098 92 92 GLU CG C 36.139 0.024 1 1099 92 92 GLU N N 116.991 0.027 1 1100 93 93 PRO HG2 H 1.830 0.003 2 1101 93 93 PRO HG3 H 1.697 0.000 2 1102 93 93 PRO HD2 H 3.512 0.001 2 1103 93 93 PRO HD3 H 3.442 0.004 2 1104 93 93 PRO CG C 24.796 0.002 1 1105 93 93 PRO CD C 50.159 0.015 1 1106 95 95 ASN HA H 4.644 0.005 1 1107 95 95 ASN HB2 H 2.713 0.003 1 1108 95 95 ASN HB3 H 2.713 0.003 1 1109 95 95 ASN HD21 H 6.680 0.002 1 1110 95 95 ASN HD22 H 7.408 0.001 1 1111 95 95 ASN C C 175.699 0.000 1 1112 95 95 ASN CA C 53.459 0.047 1 1113 95 95 ASN CB C 38.725 0.019 1 1114 95 95 ASN ND2 N 111.567 0.007 1 1115 96 96 SER H H 8.118 0.003 1 1116 96 96 SER HA H 4.405 0.006 1 1117 96 96 SER HB2 H 3.825 0.010 2 1118 96 96 SER HB3 H 3.804 0.009 2 1119 96 96 SER C C 174.831 0.040 1 1120 96 96 SER CA C 58.753 0.021 1 1121 96 96 SER CB C 64.216 0.028 1 1122 96 96 SER N N 116.489 0.057 1 1123 97 97 GLN H H 8.371 0.001 1 1124 97 97 GLN HA H 4.252 0.007 1 1125 97 97 GLN HB2 H 2.117 0.008 2 1126 97 97 GLN HB3 H 1.953 0.003 2 1127 97 97 GLN HG2 H 2.338 0.007 1 1128 97 97 GLN HG3 H 2.338 0.007 1 1129 97 97 GLN HE21 H 7.502 0.000 1 1130 97 97 GLN HE22 H 6.806 0.003 1 1131 97 97 GLN C C 176.063 0.004 1 1132 97 97 GLN CA C 55.957 0.016 1 1133 97 97 GLN CB C 29.528 0.031 1 1134 97 97 GLN CG C 33.805 0.000 1 1135 97 97 GLN N N 121.023 0.026 1 1136 97 97 GLN NE2 N 112.607 0.026 1 1137 98 98 GLY H H 8.080 0.005 1 1138 98 98 GLY HA2 H 4.024 0.005 2 1139 98 98 GLY HA3 H 3.751 0.008 2 1140 98 98 GLY C C 172.460 0.012 1 1141 98 98 GLY CA C 44.936 0.012 1 1142 98 98 GLY N N 110.498 0.034 1 1143 99 99 GLU H H 8.004 0.002 1 1144 99 99 GLU HA H 4.271 0.006 1 1145 99 99 GLU HB2 H 1.937 0.003 2 1146 99 99 GLU HB3 H 1.856 0.000 2 1147 99 99 GLU HG2 H 2.318 0.008 2 1148 99 99 GLU HG3 H 2.237 0.004 2 1149 99 99 GLU C C 176.605 0.000 1 1150 99 99 GLU CA C 56.508 0.031 1 1151 99 99 GLU CB C 29.469 0.035 1 1152 99 99 GLU CG C 36.204 0.000 1 1153 99 99 GLU N N 119.919 0.042 1 1154 100 100 ASN HA H 5.280 0.010 1 1155 100 100 ASN HB2 H 2.769 0.011 2 1156 100 100 ASN HB3 H 2.632 0.002 2 1157 100 100 ASN HD21 H 7.332 0.002 1 1158 100 100 ASN HD22 H 6.914 0.003 1 1159 100 100 ASN CA C 53.381 0.004 1 1160 100 100 ASN CB C 41.917 0.013 1 1161 100 100 ASN ND2 N 111.188 0.012 1 1162 101 101 CYS H H 9.707 0.003 1 1163 101 101 CYS HA H 5.490 0.007 1 1164 101 101 CYS HB2 H 2.879 0.009 1 1165 101 101 CYS HB3 H 2.879 0.009 1 1166 101 101 CYS CA C 59.338 0.011 1 1167 101 101 CYS CB C 43.778 0.018 1 1168 101 101 CYS N N 121.118 0.045 1 1169 102 102 VAL HA H 5.186 0.007 1 1170 102 102 VAL HB H 1.549 0.005 1 1171 102 102 VAL HG1 H 0.631 0.005 2 1172 102 102 VAL HG2 H 0.405 0.005 2 1173 102 102 VAL C C 175.530 0.000 1 1174 102 102 VAL CA C 63.033 0.038 1 1175 102 102 VAL CB C 35.154 0.025 1 1176 102 102 VAL CG1 C 25.373 0.029 2 1177 102 102 VAL CG2 C 22.440 0.011 2 1178 103 103 VAL H H 8.698 0.001 1 1179 103 103 VAL HA H 5.348 0.006 1 1180 103 103 VAL HB H 1.812 0.006 1 1181 103 103 VAL HG1 H 0.902 0.008 2 1182 103 103 VAL HG2 H 0.489 0.005 2 1183 103 103 VAL C C 175.136 0.011 1 1184 103 103 VAL CA C 57.737 0.006 1 1185 103 103 VAL CB C 35.134 0.079 1 1186 103 103 VAL CG1 C 19.680 0.024 2 1187 103 103 VAL CG2 C 23.580 0.016 2 1188 103 103 VAL N N 115.890 0.021 1 1189 104 104 LEU H H 9.453 0.002 1 1190 104 104 LEU HA H 4.976 0.010 1 1191 104 104 LEU HB2 H 2.017 0.004 2 1192 104 104 LEU HB3 H 1.503 0.008 2 1193 104 104 LEU HG H 1.831 0.012 1 1194 104 104 LEU HD1 H 0.677 0.005 2 1195 104 104 LEU HD2 H 0.858 0.007 2 1196 104 104 LEU C C 176.248 0.000 1 1197 104 104 LEU CA C 54.993 0.009 1 1198 104 104 LEU CB C 44.842 0.040 1 1199 104 104 LEU CG C 27.314 0.067 1 1200 104 104 LEU CD1 C 25.963 0.009 2 1201 104 104 LEU CD2 C 24.847 0.051 2 1202 104 104 LEU N N 124.477 0.031 1 1203 105 105 VAL H H 9.477 0.002 1 1204 105 105 VAL HA H 5.015 0.007 1 1205 105 105 VAL HB H 2.099 0.007 1 1206 105 105 VAL HG1 H 1.034 0.011 2 1207 105 105 VAL HG2 H 1.012 0.007 2 1208 105 105 VAL C C 173.635 0.006 1 1209 105 105 VAL CA C 61.233 0.009 1 1210 105 105 VAL CB C 36.634 0.027 1 1211 105 105 VAL CG1 C 22.729 0.009 2 1212 105 105 VAL CG2 C 21.143 0.017 2 1213 105 105 VAL N N 123.109 0.042 1 1214 106 106 TYR H H 9.509 0.002 1 1215 106 106 TYR HA H 4.465 0.014 1 1216 106 106 TYR HB2 H 0.298 0.017 2 1217 106 106 TYR HB3 H 2.576 0.006 2 1218 106 106 TYR HD1 H 5.801 0.004 3 1219 106 106 TYR HD2 H 5.801 0.004 3 1220 106 106 TYR HE1 H 6.472 0.004 3 1221 106 106 TYR HE2 H 6.472 0.004 3 1222 106 106 TYR C C 175.009 0.033 1 1223 106 106 TYR CA C 57.049 0.028 1 1224 106 106 TYR CB C 37.951 0.029 1 1225 106 106 TYR CD1 C 133.289 0.019 3 1226 106 106 TYR CD2 C 133.289 0.019 3 1227 106 106 TYR CE1 C 117.016 0.024 3 1228 106 106 TYR CE2 C 117.016 0.024 3 1229 106 106 TYR N N 136.491 0.030 1 1230 107 107 ASN H H 8.329 0.003 1 1231 107 107 ASN HA H 4.550 0.009 1 1232 107 107 ASN HB2 H 2.262 0.013 2 1233 107 107 ASN HB3 H 1.891 0.027 2 1234 107 107 ASN HD21 H 7.236 0.001 1 1235 107 107 ASN HD22 H 6.727 0.002 1 1236 107 107 ASN C C 173.919 0.010 1 1237 107 107 ASN CA C 52.609 0.017 1 1238 107 107 ASN CB C 41.010 0.023 1 1239 107 107 ASN N N 124.433 0.024 1 1240 107 107 ASN ND2 N 112.119 0.025 1 1241 108 108 GLN H H 8.558 0.004 1 1242 108 108 GLN HA H 3.654 0.007 1 1243 108 108 GLN HB2 H 2.147 0.003 2 1244 108 108 GLN HB3 H 2.054 0.004 2 1245 108 108 GLN HG2 H 2.234 0.008 1 1246 108 108 GLN HG3 H 2.234 0.008 1 1247 108 108 GLN HE21 H 7.458 0.001 1 1248 108 108 GLN HE22 H 6.726 0.000 1 1249 108 108 GLN C C 175.060 0.023 1 1250 108 108 GLN CA C 57.606 0.016 1 1251 108 108 GLN CB C 26.264 0.033 1 1252 108 108 GLN CG C 33.793 0.000 1 1253 108 108 GLN N N 119.681 0.022 1 1254 108 108 GLN NE2 N 112.179 0.012 1 1255 109 109 ASP H H 8.199 0.003 1 1256 109 109 ASP HA H 3.977 0.006 1 1257 109 109 ASP HB2 H 2.871 0.009 2 1258 109 109 ASP HB3 H 2.779 0.004 2 1259 109 109 ASP C C 174.354 0.008 1 1260 109 109 ASP CA C 55.199 0.008 1 1261 109 109 ASP CB C 40.026 0.028 1 1262 109 109 ASP N N 109.712 0.037 1 1263 110 110 LYS H H 7.081 0.002 1 1264 110 110 LYS HA H 4.552 0.004 1 1265 110 110 LYS HB2 H 1.820 0.005 2 1266 110 110 LYS HB3 H 1.715 0.004 2 1267 110 110 LYS HG2 H 1.465 0.005 2 1268 110 110 LYS HG3 H 1.118 0.006 2 1269 110 110 LYS HD2 H 1.656 0.004 1 1270 110 110 LYS HD3 H 1.656 0.004 1 1271 110 110 LYS HE2 H 2.930 0.002 1 1272 110 110 LYS HE3 H 2.930 0.002 1 1273 110 110 LYS C C 174.674 0.014 1 1274 110 110 LYS CA C 55.469 0.025 1 1275 110 110 LYS CB C 35.589 0.017 1 1276 110 110 LYS CG C 23.317 0.045 1 1277 110 110 LYS CD C 29.307 0.013 1 1278 110 110 LYS CE C 42.020 0.000 1 1279 110 110 LYS N N 115.590 0.026 1 1280 111 111 TRP H H 8.650 0.003 1 1281 111 111 TRP HA H 5.073 0.011 1 1282 111 111 TRP HB2 H 2.972 0.014 2 1283 111 111 TRP HB3 H 3.153 0.007 2 1284 111 111 TRP HD1 H 7.428 0.004 1 1285 111 111 TRP HE1 H 10.023 0.003 1 1286 111 111 TRP HE3 H 7.422 0.006 1 1287 111 111 TRP HZ2 H 6.947 0.004 1 1288 111 111 TRP HZ3 H 7.433 0.012 1 1289 111 111 TRP HH2 H 7.641 0.004 1 1290 111 111 TRP C C 175.920 0.021 1 1291 111 111 TRP CA C 57.189 0.021 1 1292 111 111 TRP CB C 30.869 0.043 1 1293 111 111 TRP CD1 C 127.654 0.042 1 1294 111 111 TRP CE3 C 120.332 0.056 1 1295 111 111 TRP CZ2 C 114.711 0.040 1 1296 111 111 TRP CZ3 C 123.305 0.034 1 1297 111 111 TRP CH2 C 127.402 0.018 1 1298 111 111 TRP N N 122.248 0.045 1 1299 111 111 TRP NE1 N 128.827 0.040 1 1300 112 112 ALA H H 8.790 0.001 1 1301 112 112 ALA HA H 4.168 0.005 1 1302 112 112 ALA HB H 0.355 0.012 1 1303 112 112 ALA C C 174.995 0.002 1 1304 112 112 ALA CA C 52.315 0.006 1 1305 112 112 ALA CB C 16.882 0.017 1 1306 112 112 ALA N N 124.184 0.034 1 1307 113 113 TRP H H 8.969 0.002 1 1308 113 113 TRP HA H 6.156 0.005 1 1309 113 113 TRP HB2 H 2.858 0.009 1 1310 113 113 TRP HB3 H 2.857 0.009 1 1311 113 113 TRP HD1 H 6.618 0.006 1 1312 113 113 TRP HE1 H 10.400 0.002 1 1313 113 113 TRP HE3 H 4.967 0.003 1 1314 113 113 TRP HZ2 H 7.489 0.005 1 1315 113 113 TRP HZ3 H 6.202 0.005 1 1316 113 113 TRP HH2 H 7.598 0.004 1 1317 113 113 TRP C C 177.471 0.010 1 1318 113 113 TRP CA C 54.615 0.016 1 1319 113 113 TRP CB C 32.374 0.081 1 1320 113 113 TRP CD1 C 123.035 0.034 1 1321 113 113 TRP CE3 C 120.338 0.062 1 1322 113 113 TRP CZ2 C 114.476 0.017 1 1323 113 113 TRP CZ3 C 121.028 0.086 1 1324 113 113 TRP CH2 C 124.181 0.047 1 1325 113 113 TRP N N 118.725 0.023 1 1326 113 113 TRP NE1 N 128.033 0.021 1 1327 114 114 ASN H H 9.518 0.006 1 1328 114 114 ASN HA H 5.490 0.006 1 1329 114 114 ASN HB2 H 2.786 0.009 2 1330 114 114 ASN HB3 H 2.631 0.005 2 1331 114 114 ASN HD21 H 7.356 0.002 1 1332 114 114 ASN HD22 H 6.220 0.002 1 1333 114 114 ASN C C 174.708 0.004 1 1334 114 114 ASN CA C 51.758 0.023 1 1335 114 114 ASN CB C 42.018 0.065 1 1336 114 114 ASN N N 120.479 0.030 1 1337 114 114 ASN ND2 N 107.266 0.028 1 1338 115 115 ASP H H 8.563 0.005 1 1339 115 115 ASP HA H 5.871 0.010 1 1340 115 115 ASP HB2 H 3.053 0.009 2 1341 115 115 ASP HB3 H 2.827 0.017 2 1342 115 115 ASP C C 174.291 0.000 1 1343 115 115 ASP CA C 52.187 0.011 1 1344 115 115 ASP CB C 40.504 0.003 1 1345 115 115 ASP N N 118.209 0.029 1 1346 116 116 VAL H H 9.369 0.002 1 1347 116 116 VAL HA H 4.895 0.013 1 1348 116 116 VAL HB H 1.906 0.006 1 1349 116 116 VAL HG1 H 0.859 0.003 2 1350 116 116 VAL HG2 H 0.588 0.005 2 1351 116 116 VAL C C 172.334 0.000 1 1352 116 116 VAL CA C 58.281 0.123 1 1353 116 116 VAL CB C 34.333 0.058 1 1354 116 116 VAL CG1 C 19.203 0.038 2 1355 116 116 VAL CG2 C 22.622 0.010 2 1356 116 116 VAL N N 118.669 0.038 1 1357 117 117 PRO HA H 4.934 0.004 1 1358 117 117 PRO HB2 H 2.573 0.003 2 1359 117 117 PRO HB3 H 2.070 0.011 2 1360 117 117 PRO HG2 H 2.107 0.010 2 1361 117 117 PRO HG3 H 2.037 0.006 2 1362 117 117 PRO HD2 H 3.728 0.003 2 1363 117 117 PRO HD3 H 3.165 0.008 2 1364 117 117 PRO CA C 63.076 0.016 1 1365 117 117 PRO CB C 32.359 0.009 1 1366 117 117 PRO CG C 28.615 0.052 1 1367 117 117 PRO CD C 50.432 0.039 1 1368 118 118 CYS HA H 4.450 0.004 1 1369 118 118 CYS HB2 H 3.181 0.011 2 1370 118 118 CYS HB3 H 2.857 0.008 2 1371 118 118 CYS C C 175.583 0.000 1 1372 118 118 CYS CA C 58.904 0.031 1 1373 118 118 CYS CB C 43.841 0.009 1 1374 119 119 ASN H H 8.411 0.003 1 1375 119 119 ASN HA H 4.913 0.006 1 1376 119 119 ASN HB2 H 3.156 0.003 2 1377 119 119 ASN HB3 H 2.965 0.004 2 1378 119 119 ASN HD21 H 7.636 0.002 1 1379 119 119 ASN HD22 H 6.900 0.002 1 1380 119 119 ASN C C 174.849 0.009 1 1381 119 119 ASN CA C 53.142 0.011 1 1382 119 119 ASN CB C 37.076 0.018 1 1383 119 119 ASN N N 117.251 0.026 1 1384 119 119 ASN ND2 N 111.308 0.022 1 1385 120 120 PHE H H 8.097 0.002 1 1386 120 120 PHE HA H 4.546 0.005 1 1387 120 120 PHE HB2 H 3.599 0.005 2 1388 120 120 PHE HB3 H 3.240 0.006 2 1389 120 120 PHE HD1 H 7.178 0.006 3 1390 120 120 PHE HD2 H 7.178 0.006 3 1391 120 120 PHE HE1 H 7.346 0.004 3 1392 120 120 PHE HE2 H 7.346 0.004 3 1393 120 120 PHE HZ H 7.357 0.002 1 1394 120 120 PHE C C 173.156 0.015 1 1395 120 120 PHE CA C 58.360 0.016 1 1396 120 120 PHE CB C 40.449 0.019 1 1397 120 120 PHE CD1 C 131.737 0.040 3 1398 120 120 PHE CD2 C 131.737 0.040 3 1399 120 120 PHE CE1 C 131.702 0.018 3 1400 120 120 PHE CE2 C 131.702 0.018 3 1401 120 120 PHE CZ C 130.031 0.059 1 1402 120 120 PHE N N 123.415 0.028 1 1403 121 121 GLU H H 7.012 0.002 1 1404 121 121 GLU HA H 4.553 0.009 1 1405 121 121 GLU HB2 H 1.695 0.007 2 1406 121 121 GLU HB3 H 1.455 0.009 2 1407 121 121 GLU HG2 H 2.354 0.010 2 1408 121 121 GLU HG3 H 2.011 0.013 2 1409 121 121 GLU C C 174.732 0.006 1 1410 121 121 GLU CA C 54.588 0.021 1 1411 121 121 GLU CB C 30.420 0.052 1 1412 121 121 GLU CG C 35.358 0.017 1 1413 121 121 GLU N N 119.143 0.042 1 1414 122 122 ALA H H 8.441 0.004 1 1415 122 122 ALA HA H 4.471 0.003 1 1416 122 122 ALA HB H 0.798 0.006 1 1417 122 122 ALA C C 177.616 0.008 1 1418 122 122 ALA CA C 51.243 0.015 1 1419 122 122 ALA CB C 20.602 0.017 1 1420 122 122 ALA N N 125.793 0.039 1 1421 123 123 SER H H 7.716 0.002 1 1422 123 123 SER HA H 4.522 0.003 1 1423 123 123 SER HB2 H 4.236 0.007 2 1424 123 123 SER HB3 H 2.941 0.012 2 1425 123 123 SER C C 172.514 0.000 1 1426 123 123 SER CA C 60.661 0.018 1 1427 123 123 SER CB C 62.943 0.082 1 1428 123 123 SER N N 115.420 0.027 1 1429 124 124 ARG H H 8.840 0.002 1 1430 124 124 ARG HA H 5.490 0.005 1 1431 124 124 ARG HB2 H 2.369 0.009 2 1432 124 124 ARG HB3 H 1.641 0.009 2 1433 124 124 ARG C C 173.779 0.005 1 1434 124 124 ARG CA C 55.939 0.028 1 1435 124 124 ARG CB C 31.925 0.015 1 1436 124 124 ARG N N 112.529 0.024 1 1437 125 125 ILE H H 6.989 0.004 1 1438 125 125 ILE HA H 4.718 0.005 1 1439 125 125 ILE HB H 1.624 0.008 1 1440 125 125 ILE HG12 H 1.637 0.015 2 1441 125 125 ILE HG13 H 0.535 0.008 2 1442 125 125 ILE HG2 H 0.976 0.010 1 1443 125 125 ILE HD1 H 0.604 0.005 1 1444 125 125 ILE C C 175.656 0.052 1 1445 125 125 ILE CA C 60.836 0.018 1 1446 125 125 ILE CB C 41.558 0.044 1 1447 125 125 ILE CG1 C 28.289 0.006 1 1448 125 125 ILE CG2 C 20.056 0.027 1 1449 125 125 ILE CD1 C 15.810 0.004 1 1450 125 125 ILE N N 116.525 0.036 1 1451 126 126 CYS H H 8.288 0.004 1 1452 126 126 CYS HA H 5.570 0.003 1 1453 126 126 CYS HB2 H 2.519 0.009 2 1454 126 126 CYS HB3 H 3.070 0.006 2 1455 126 126 CYS C C 173.662 0.013 1 1456 126 126 CYS CA C 51.840 0.014 1 1457 126 126 CYS CB C 39.141 0.032 1 1458 126 126 CYS N N 123.910 0.037 1 1459 127 127 LYS H H 9.681 0.001 1 1460 127 127 LYS HA H 5.619 0.004 1 1461 127 127 LYS HB2 H 2.091 0.012 2 1462 127 127 LYS HB3 H 1.523 0.011 2 1463 127 127 LYS HE2 H 2.906 0.017 1 1464 127 127 LYS HE3 H 2.906 0.017 1 1465 127 127 LYS C C 174.637 0.022 1 1466 127 127 LYS CA C 55.235 0.022 1 1467 127 127 LYS CB C 38.518 0.015 1 1468 127 127 LYS CE C 42.022 0.000 1 1469 127 127 LYS N N 124.170 0.027 1 1470 128 128 ILE H H 9.205 0.001 1 1471 128 128 ILE HA H 4.900 0.007 1 1472 128 128 ILE HB H 1.368 0.001 1 1473 128 128 ILE HG12 H 1.523 0.005 2 1474 128 128 ILE HG13 H 1.039 0.006 2 1475 128 128 ILE HG2 H 0.474 0.004 1 1476 128 128 ILE HD1 H 0.213 0.003 1 1477 128 128 ILE C C 172.463 0.000 1 1478 128 128 ILE CA C 58.384 0.067 1 1479 128 128 ILE CB C 43.888 0.042 1 1480 128 128 ILE CG1 C 28.391 0.015 1 1481 128 128 ILE CG2 C 16.975 0.008 1 1482 128 128 ILE CD1 C 13.583 0.012 1 1483 128 128 ILE N N 129.226 0.025 1 1484 129 129 PRO HA H 4.991 0.003 1 1485 129 129 PRO HB2 H 2.386 0.004 2 1486 129 129 PRO HB3 H 1.981 0.005 2 1487 129 129 PRO HG2 H 2.152 0.007 2 1488 129 129 PRO HG3 H 2.006 0.008 2 1489 129 129 PRO HD2 H 3.950 0.003 2 1490 129 129 PRO HD3 H 3.754 0.006 2 1491 129 129 PRO C C 177.954 0.007 1 1492 129 129 PRO CA C 62.624 0.007 1 1493 129 129 PRO CB C 32.501 0.033 1 1494 129 129 PRO CG C 27.812 0.023 1 1495 129 129 PRO CD C 51.941 0.038 1 1496 130 130 GLY H H 8.673 0.001 1 1497 130 130 GLY HA2 H 4.132 0.006 2 1498 130 130 GLY HA3 H 3.707 0.006 2 1499 130 130 GLY C C 175.022 0.001 1 1500 130 130 GLY CA C 46.256 0.019 1 1501 130 130 GLY N N 110.745 0.031 1 1502 131 131 THR H H 7.870 0.002 1 1503 131 131 THR HA H 4.427 0.005 1 1504 131 131 THR HB H 4.198 0.004 1 1505 131 131 THR HG2 H 1.165 0.006 1 1506 131 131 THR C C 175.259 0.011 1 1507 131 131 THR CA C 61.500 0.016 1 1508 131 131 THR CB C 69.998 0.041 1 1509 131 131 THR CG2 C 21.630 0.013 1 1510 131 131 THR N N 112.246 0.027 1 1511 132 132 THR H H 8.120 0.003 1 1512 132 132 THR HA H 4.281 0.008 1 1513 132 132 THR HB H 4.200 0.002 1 1514 132 132 THR HG2 H 1.183 0.007 1 1515 132 132 THR C C 174.867 0.015 1 1516 132 132 THR CA C 62.453 0.026 1 1517 132 132 THR CB C 69.868 0.050 1 1518 132 132 THR CG2 C 21.816 0.007 1 1519 132 132 THR N N 116.455 0.050 1 1520 133 133 LEU H H 8.117 0.004 1 1521 133 133 LEU HA H 4.262 0.005 1 1522 133 133 LEU HB2 H 1.600 0.001 2 1523 133 133 LEU HB3 H 1.537 0.006 2 1524 133 133 LEU HG H 1.539 0.006 1 1525 133 133 LEU HD1 H 0.782 0.006 2 1526 133 133 LEU HD2 H 0.840 0.005 2 1527 133 133 LEU C C 177.365 0.006 1 1528 133 133 LEU CA C 55.747 0.018 1 1529 133 133 LEU CB C 42.322 0.007 1 1530 133 133 LEU CG C 27.083 0.000 1 1531 133 133 LEU CD1 C 23.875 0.004 2 1532 133 133 LEU CD2 C 24.968 0.027 2 1533 133 133 LEU N N 124.001 0.028 1 1534 134 134 ASN H H 8.325 0.004 1 1535 134 134 ASN HA H 4.621 0.006 1 1536 134 134 ASN HB2 H 2.807 0.005 1 1537 134 134 ASN HB3 H 2.806 0.005 1 1538 134 134 ASN HD21 H 7.594 0.002 1 1539 134 134 ASN HD22 H 6.937 0.002 1 1540 134 134 ASN C C 175.725 0.008 1 1541 134 134 ASN CA C 53.625 0.016 1 1542 134 134 ASN CB C 38.836 0.027 1 1543 134 134 ASN N N 119.222 0.055 1 1544 134 134 ASN ND2 N 112.786 0.013 1 1545 135 135 ALA H H 8.205 0.002 1 1546 135 135 ALA HA H 4.129 0.003 1 1547 135 135 ALA HB H 1.396 0.007 1 1548 135 135 ALA C C 179.061 0.013 1 1549 135 135 ALA CA C 53.932 0.017 1 1550 135 135 ALA CB C 18.939 0.011 1 1551 135 135 ALA N N 123.649 0.024 1 1552 136 136 GLU H H 8.349 0.003 1 1553 136 136 GLU HA H 4.205 0.010 1 1554 136 136 GLU HB2 H 2.046 0.011 1 1555 136 136 GLU HB3 H 2.046 0.011 1 1556 136 136 GLU HG2 H 2.313 0.000 1 1557 136 136 GLU HG3 H 2.313 0.000 1 1558 136 136 GLU C C 177.504 0.004 1 1559 136 136 GLU CA C 57.879 0.023 1 1560 136 136 GLU CB C 29.646 0.018 1 1561 136 136 GLU N N 119.187 0.021 1 1562 137 137 ASN H H 8.259 0.003 1 1563 137 137 ASN HA H 4.637 0.004 1 1564 137 137 ASN HB2 H 2.839 0.007 1 1565 137 137 ASN HB3 H 2.839 0.007 1 1566 137 137 ASN HD21 H 7.647 0.003 1 1567 137 137 ASN HD22 H 6.909 0.003 1 1568 137 137 ASN C C 176.785 0.021 1 1569 137 137 ASN CA C 54.474 0.024 1 1570 137 137 ASN CB C 38.709 0.019 1 1571 137 137 ASN N N 118.988 0.030 1 1572 137 137 ASN ND2 N 112.303 0.011 1 1573 138 138 LEU H H 8.084 0.003 1 1574 138 138 LEU HA H 4.135 0.004 1 1575 138 138 LEU HB2 H 1.609 0.012 2 1576 138 138 LEU HB3 H 1.458 0.012 2 1577 138 138 LEU HG H 1.550 0.008 1 1578 138 138 LEU HD1 H 0.838 0.009 2 1579 138 138 LEU HD2 H 0.805 0.010 2 1580 138 138 LEU C C 178.872 0.025 1 1581 138 138 LEU CA C 56.927 0.016 1 1582 138 138 LEU CB C 42.001 0.015 1 1583 138 138 LEU CG C 27.083 0.000 1 1584 138 138 LEU CD1 C 24.932 0.038 2 1585 138 138 LEU CD2 C 23.631 0.023 2 1586 138 138 LEU N N 121.438 0.026 1 1587 139 139 TYR H H 8.130 0.003 1 1588 139 139 TYR HA H 4.286 0.008 1 1589 139 139 TYR HB2 H 2.983 0.011 1 1590 139 139 TYR HB3 H 2.983 0.011 1 1591 139 139 TYR HD1 H 6.881 0.005 3 1592 139 139 TYR HD2 H 6.881 0.005 3 1593 139 139 TYR HE1 H 6.559 0.005 3 1594 139 139 TYR HE2 H 6.559 0.005 3 1595 139 139 TYR C C 177.587 0.004 1 1596 139 139 TYR CA C 60.145 0.025 1 1597 139 139 TYR CB C 38.366 0.020 1 1598 139 139 TYR CD1 C 133.401 0.021 3 1599 139 139 TYR CD2 C 133.401 0.021 3 1600 139 139 TYR CE1 C 118.115 0.020 3 1601 139 139 TYR CE2 C 118.115 0.020 3 1602 139 139 TYR N N 120.558 0.033 1 1603 140 140 PHE H H 8.275 0.004 1 1604 140 140 PHE HA H 4.355 0.007 1 1605 140 140 PHE HB2 H 3.182 0.006 2 1606 140 140 PHE HB3 H 3.052 0.007 2 1607 140 140 PHE HD1 H 7.106 0.011 3 1608 140 140 PHE HD2 H 7.106 0.011 3 1609 140 140 PHE HE1 H 7.238 0.001 3 1610 140 140 PHE HE2 H 7.238 0.001 3 1611 140 140 PHE HZ H 7.168 0.001 1 1612 140 140 PHE C C 177.425 0.007 1 1613 140 140 PHE CA C 59.630 0.020 1 1614 140 140 PHE CB C 39.252 0.011 1 1615 140 140 PHE CD1 C 131.921 0.060 3 1616 140 140 PHE CD2 C 131.921 0.060 3 1617 140 140 PHE CE1 C 131.627 0.043 3 1618 140 140 PHE CE2 C 131.627 0.043 3 1619 140 140 PHE CZ C 130.084 0.007 1 1620 140 140 PHE N N 120.508 0.051 1 1621 141 141 GLN H H 8.250 0.004 1 1622 141 141 GLN HA H 4.113 0.010 1 1623 141 141 GLN HB2 H 2.110 0.004 2 1624 141 141 GLN HB3 H 2.023 0.010 2 1625 141 141 GLN HG2 H 2.394 0.016 1 1626 141 141 GLN HG3 H 2.394 0.016 1 1627 141 141 GLN HE21 H 6.851 0.003 1 1628 141 141 GLN HE22 H 7.458 0.002 1 1629 141 141 GLN C C 176.976 0.006 1 1630 141 141 GLN CA C 57.363 0.056 1 1631 141 141 GLN CB C 29.028 0.046 1 1632 141 141 GLN CG C 33.833 0.000 1 1633 141 141 GLN N N 119.274 0.059 1 1634 141 141 GLN NE2 N 111.637 0.012 1 1635 142 142 SER H H 7.883 0.002 1 1636 142 142 SER HA H 4.287 0.004 1 1637 142 142 SER HB2 H 3.785 0.006 2 1638 142 142 SER HB3 H 3.739 0.008 2 1639 142 142 SER C C 174.981 0.001 1 1640 142 142 SER CA C 59.003 0.025 1 1641 142 142 SER CB C 63.812 0.024 1 1642 142 142 SER N N 113.008 0.021 1 1643 143 143 HIS H H 8.018 0.003 1 1644 143 143 HIS HA H 4.496 0.001 1 1645 143 143 HIS HB2 H 3.033 0.001 2 1646 143 143 HIS HB3 H 2.734 0.007 2 1647 143 143 HIS HD2 H 6.990 0.000 1 1648 143 143 HIS C C 174.397 0.000 1 1649 143 143 HIS CA C 56.043 0.025 1 1650 143 143 HIS CB C 28.949 0.084 1 1651 143 143 HIS N N 118.375 0.030 1 1652 148 148 HIS HA H 4.636 0.006 1 1653 148 148 HIS HB2 H 3.034 0.003 1 1654 148 148 HIS HB3 H 3.034 0.003 1 1655 148 148 HIS C C 174.268 0.005 1 1656 148 148 HIS CA C 55.709 0.041 1 1657 148 148 HIS CB C 29.358 0.006 1 1658 149 149 TRP H H 8.141 0.001 1 1659 149 149 TRP HA H 4.664 0.004 1 1660 149 149 TRP HB2 H 3.234 0.004 2 1661 149 149 TRP HB3 H 3.142 0.003 2 1662 149 149 TRP HD1 H 7.167 0.005 1 1663 149 149 TRP HE1 H 10.097 0.000 1 1664 149 149 TRP HE3 H 7.497 0.002 1 1665 149 149 TRP HZ2 H 7.320 0.006 1 1666 149 149 TRP HZ3 H 7.031 0.000 1 1667 149 149 TRP HH2 H 7.095 0.007 1 1668 149 149 TRP C C 176.122 0.017 1 1669 149 149 TRP CA C 57.129 0.024 1 1670 149 149 TRP CB C 29.935 0.054 1 1671 149 149 TRP CD1 C 127.203 0.011 1 1672 149 149 TRP CE3 C 121.053 0.014 1 1673 149 149 TRP CZ2 C 114.650 0.001 1 1674 149 149 TRP CZ3 C 122.204 0.002 1 1675 149 149 TRP CH2 C 124.785 0.028 1 1676 149 149 TRP N N 122.905 0.020 1 1677 149 149 TRP NE1 N 129.415 0.011 1 1678 150 150 SER H H 8.231 0.001 1 1679 150 150 SER HA H 4.331 0.004 1 1680 150 150 SER HB2 H 3.702 0.004 2 1681 150 150 SER HB3 H 3.662 0.000 2 1682 150 150 SER C C 173.711 0.016 1 1683 150 150 SER CA C 58.331 0.013 1 1684 150 150 SER CB C 63.802 0.025 1 1685 150 150 SER N N 117.580 0.056 1 1686 151 151 HIS H H 8.167 0.002 1 1687 151 151 HIS HA H 4.834 0.001 1 1688 151 151 HIS HB2 H 3.139 0.008 2 1689 151 151 HIS HB3 H 3.024 0.002 2 1690 151 151 HIS C C 172.492 0.000 1 1691 151 151 HIS CA C 53.656 0.006 1 1692 151 151 HIS CB C 28.947 0.005 1 1693 151 151 HIS N N 120.167 0.021 1 1694 152 152 PRO HA H 4.313 0.003 1 1695 152 152 PRO HB2 H 1.765 0.002 2 1696 152 152 PRO HB3 H 2.200 0.003 2 1697 152 152 PRO HG2 H 1.945 0.003 1 1698 152 152 PRO HG3 H 1.946 0.003 1 1699 152 152 PRO HD2 H 3.688 0.002 2 1700 152 152 PRO HD3 H 3.497 0.002 2 1701 152 152 PRO C C 176.941 0.001 1 1702 152 152 PRO CA C 63.605 0.005 1 1703 152 152 PRO CB C 32.251 0.007 1 1704 152 152 PRO CG C 27.521 0.008 1 1705 152 152 PRO CD C 50.786 0.010 1 1706 153 153 GLN H H 8.475 0.001 1 1707 153 153 GLN HA H 4.189 0.002 1 1708 153 153 GLN HB2 H 1.884 0.008 2 1709 153 153 GLN HB3 H 1.855 0.010 2 1710 153 153 GLN HG2 H 2.168 0.001 2 1711 153 153 GLN HG3 H 2.100 0.002 2 1712 153 153 GLN HE21 H 6.797 0.000 1 1713 153 153 GLN HE22 H 7.410 0.002 1 1714 153 153 GLN C C 175.723 0.010 1 1715 153 153 GLN CA C 56.305 0.012 1 1716 153 153 GLN CB C 29.431 0.012 1 1717 153 153 GLN CG C 33.683 0.000 1 1718 153 153 GLN N N 120.519 0.028 1 1719 153 153 GLN NE2 N 112.157 0.009 1 1720 154 154 PHE H H 8.113 0.003 1 1721 154 154 PHE HA H 4.677 0.004 1 1722 154 154 PHE HB2 H 3.192 0.004 2 1723 154 154 PHE HB3 H 2.998 0.008 2 1724 154 154 PHE HD1 H 7.225 0.004 3 1725 154 154 PHE HD2 H 7.225 0.004 3 1726 154 154 PHE HE1 H 7.293 0.002 3 1727 154 154 PHE HE2 H 7.293 0.002 3 1728 154 154 PHE HZ H 7.237 0.000 1 1729 154 154 PHE C C 175.595 0.027 1 1730 154 154 PHE CA C 57.368 0.013 1 1731 154 154 PHE CB C 39.663 0.013 1 1732 154 154 PHE CD1 C 131.909 0.086 3 1733 154 154 PHE CD2 C 131.909 0.086 3 1734 154 154 PHE CE1 C 131.732 0.048 3 1735 154 154 PHE CE2 C 131.732 0.048 3 1736 154 154 PHE CZ C 129.993 0.000 1 1737 154 154 PHE N N 119.769 0.023 1 1738 155 155 GLU H H 8.213 0.003 1 1739 155 155 GLU HA H 4.272 0.006 1 1740 155 155 GLU HB2 H 2.036 0.000 2 1741 155 155 GLU HB3 H 1.885 0.004 2 1742 155 155 GLU HG2 H 2.233 0.008 1 1743 155 155 GLU HG3 H 2.233 0.008 1 1744 155 155 GLU C C 175.213 0.012 1 1745 155 155 GLU CA C 56.535 0.007 1 1746 155 155 GLU CB C 30.531 0.172 1 1747 155 155 GLU CG C 34.256 0.003 1 1748 155 155 GLU N N 122.522 0.019 1 1749 156 156 LYS H H 7.881 0.002 1 1750 156 156 LYS HA H 4.128 0.008 1 1751 156 156 LYS HB2 H 1.826 0.004 2 1752 156 156 LYS HB3 H 1.722 0.003 2 1753 156 156 LYS HG2 H 1.406 0.011 1 1754 156 156 LYS HG3 H 1.406 0.011 1 1755 156 156 LYS HD2 H 1.684 0.000 1 1756 156 156 LYS HD3 H 1.684 0.000 1 1757 156 156 LYS HE2 H 2.997 0.001 1 1758 156 156 LYS HE3 H 2.997 0.001 1 1759 156 156 LYS C C 181.221 0.000 1 1760 156 156 LYS CA C 57.796 0.014 1 1761 156 156 LYS CB C 33.884 0.015 1 1762 156 156 LYS CG C 24.833 0.000 1 1763 156 156 LYS CD C 29.245 0.000 1 1764 156 156 LYS CE C 42.072 0.000 1 1765 156 156 LYS N N 126.928 0.025 1 stop_ save_