data_15927 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N NMR resonance assignments of the actinoporin Sticholysin I ; _BMRB_accession_number 15927 _BMRB_flat_file_name bmr15927.str _Entry_type original _Submission_date 2008-08-20 _Accession_date 2008-08-20 _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 Castrillo Ines . . 2 Santoro Jorge . . 3 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1005 "13C chemical shifts" 559 "15N chemical shifts" 184 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 update BMRB 'added PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2008-11-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N NMR assignments of the actinoporin Sticholysin I' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636934 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castrillo Ines . . 2 Alegre-Cebollada Jorge . . 3 'del Pozo' 'Alvaro Martinez' . . 4 Gavilanes Jose G. . 5 Santoro Jorge . . 6 Bruix Marta . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5 _Page_last 7 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name StnI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label StnI $StnI 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_StnI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common StnI _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function Cytolysin Hemolysis 'Ion transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 176 _Mol_residue_sequence ; SELAGTIIDGASLTFEVLDK VLGELGKVSRKIAVGIDNES GGTWTALNAYFRSGTTDVIL PEVVPNTKALLYSGRKSSGP VATGAVAAFAYYMSNGNTLG VMFSVPFDYNWYSNWWDVKI YPGKRRADQGMYEDMYYGNP YRGDNGWYQKNLGYGLRMKG IMTSAGEAKMQIKISR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 ALA 5 GLY 6 THR 7 ILE 8 ILE 9 ASP 10 GLY 11 ALA 12 SER 13 LEU 14 THR 15 PHE 16 GLU 17 VAL 18 LEU 19 ASP 20 LYS 21 VAL 22 LEU 23 GLY 24 GLU 25 LEU 26 GLY 27 LYS 28 VAL 29 SER 30 ARG 31 LYS 32 ILE 33 ALA 34 VAL 35 GLY 36 ILE 37 ASP 38 ASN 39 GLU 40 SER 41 GLY 42 GLY 43 THR 44 TRP 45 THR 46 ALA 47 LEU 48 ASN 49 ALA 50 TYR 51 PHE 52 ARG 53 SER 54 GLY 55 THR 56 THR 57 ASP 58 VAL 59 ILE 60 LEU 61 PRO 62 GLU 63 VAL 64 VAL 65 PRO 66 ASN 67 THR 68 LYS 69 ALA 70 LEU 71 LEU 72 TYR 73 SER 74 GLY 75 ARG 76 LYS 77 SER 78 SER 79 GLY 80 PRO 81 VAL 82 ALA 83 THR 84 GLY 85 ALA 86 VAL 87 ALA 88 ALA 89 PHE 90 ALA 91 TYR 92 TYR 93 MET 94 SER 95 ASN 96 GLY 97 ASN 98 THR 99 LEU 100 GLY 101 VAL 102 MET 103 PHE 104 SER 105 VAL 106 PRO 107 PHE 108 ASP 109 TYR 110 ASN 111 TRP 112 TYR 113 SER 114 ASN 115 TRP 116 TRP 117 ASP 118 VAL 119 LYS 120 ILE 121 TYR 122 PRO 123 GLY 124 LYS 125 ARG 126 ARG 127 ALA 128 ASP 129 GLN 130 GLY 131 MET 132 TYR 133 GLU 134 ASP 135 MET 136 TYR 137 TYR 138 GLY 139 ASN 140 PRO 141 TYR 142 ARG 143 GLY 144 ASP 145 ASN 146 GLY 147 TRP 148 TYR 149 GLN 150 LYS 151 ASN 152 LEU 153 GLY 154 TYR 155 GLY 156 LEU 157 ARG 158 MET 159 LYS 160 GLY 161 ILE 162 MET 163 THR 164 SER 165 ALA 166 GLY 167 GLU 168 ALA 169 LYS 170 MET 171 GLN 172 ILE 173 LYS 174 ILE 175 SER 176 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2KS4 "Nmr Structure Of The Sea Anemone Actinoporin Sticholysin" 100.00 176 100.00 100.00 2.79e-123 EMBL CAC00651 "sticholysin [Stichodactyla helianthus]" 95.45 168 100.00 100.00 1.54e-117 SP P81662 "RecName: Full=DELTA-stichotoxin-She4a; Short=DELTA-SHTX-She4a; AltName: Full=Cytolysin sticholysin I; Short=St I; Short=St-I; A" 100.00 176 100.00 100.00 2.79e-123 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $StnI 'Stichodactyla helianthus' 6123 Eukaryota Metazoa Stichodactyla heliantus 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 $StnI 'recombinant technology' . Escherichia coli RB791 pQE60 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C_StnI _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $StnI 0.5 mM '[U-13C; U-15N]' stop_ save_ save_1H_StnI _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $StnI 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV800 _Field_strength 800.2 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-13C_StnI save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N-13C_StnI save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C_StnI save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N-13C_StnI save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N-13C_StnI save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C_StnI save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N-13C_StnI save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N-13C_StnI save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N-13C_StnI save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $15N-13C_StnI save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-13C_StnI save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N-13C_StnI save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $1H_StnI save_ save_2D_1H-1H_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $1H_StnI save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $1H_StnI save_ ####################### # Sample conditions # ####################### save_sample_conditions_15N-13C_Stn1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_1H_StnI _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HNCA' '3D HCCH-TOCSY' '3D HNHA' '3D HBHA(CO)NH' '3D HBHANH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $15N-13C_StnI $1H_StnI stop_ _Sample_conditions_label $sample_conditions_15N-13C_Stn1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name StnI _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 SER HA H 4.140 0.002 1 2 1 1 SER HB2 H 3.952 0.009 2 3 1 1 SER HB3 H 4.009 0.003 2 4 1 1 SER CA C 57.628 0.082 1 5 1 1 SER CB C 63.121 0.042 1 6 2 2 GLU H H 8.613 0.005 1 7 2 2 GLU HA H 4.394 0.004 1 8 2 2 GLU HB2 H 1.972 0.004 2 9 2 2 GLU HB3 H 2.181 0.004 2 10 2 2 GLU HG2 H 2.401 0.009 2 11 2 2 GLU HG3 H 2.430 0.002 2 12 2 2 GLU CA C 56.301 0.077 1 13 2 2 GLU CB C 29.653 0.065 1 14 2 2 GLU CG C 34.111 0.077 1 15 2 2 GLU N N 122.141 0.021 1 16 3 3 LEU H H 11.070 0.019 1 17 3 3 LEU HA H 4.225 0.008 1 18 3 3 LEU HB2 H 1.448 0.008 2 19 3 3 LEU HB3 H 1.930 0.001 2 20 3 3 LEU HD1 H 0.868 0.002 1 21 3 3 LEU HD2 H 0.868 0.002 1 22 3 3 LEU HG H 0.980 0.006 1 23 3 3 LEU CA C 55.960 0.079 1 24 3 3 LEU CB C 44.039 0.060 1 25 3 3 LEU CD1 C 24.396 0.056 1 26 3 3 LEU CD2 C 24.396 0.056 1 27 3 3 LEU CG C 27.242 0.080 1 28 3 3 LEU N N 127.335 0.049 1 29 4 4 ALA H H 9.527 0.010 1 30 4 4 ALA HA H 3.817 0.005 1 31 4 4 ALA HB H 1.373 0.004 1 32 4 4 ALA CA C 54.049 0.053 1 33 4 4 ALA CB C 19.163 0.066 1 34 4 4 ALA N N 123.897 0.018 1 35 5 5 GLY H H 8.807 0.004 1 36 5 5 GLY HA2 H 3.583 0.006 2 37 5 5 GLY HA3 H 4.132 0.004 2 38 5 5 GLY CA C 45.197 0.069 1 39 5 5 GLY N N 107.116 0.030 1 40 6 6 THR H H 7.807 0.004 1 41 6 6 THR HA H 4.953 0.007 1 42 6 6 THR HB H 4.426 0.006 1 43 6 6 THR HG2 H 1.186 0.001 1 44 6 6 THR CA C 60.521 0.073 1 45 6 6 THR CB C 72.128 0.050 1 46 6 6 THR N N 112.214 0.026 1 47 7 7 ILE H H 7.724 0.005 1 48 7 7 ILE HA H 5.599 0.003 1 49 7 7 ILE HB H 1.858 0.004 1 50 7 7 ILE HD1 H 0.947 0.002 1 51 7 7 ILE HG12 H 1.306 0.008 2 52 7 7 ILE HG13 H 1.559 0.003 2 53 7 7 ILE HG2 H 1.036 0.001 1 54 7 7 ILE CA C 58.169 0.074 1 55 7 7 ILE CB C 41.227 0.025 1 56 7 7 ILE CD1 C 14.596 0.049 1 57 7 7 ILE N N 109.997 0.021 1 58 8 8 ILE H H 9.019 0.003 1 59 8 8 ILE HA H 4.824 0.006 1 60 8 8 ILE HB H 1.992 0.003 1 61 8 8 ILE HD1 H 0.744 0.008 1 62 8 8 ILE HG12 H 0.818 0.008 2 63 8 8 ILE HG13 H 1.264 0.007 2 64 8 8 ILE HG2 H 0.846 0.003 1 65 8 8 ILE CA C 59.091 0.055 1 66 8 8 ILE CB C 43.108 0.064 1 67 8 8 ILE CD1 C 14.084 0.049 1 68 8 8 ILE CG1 C 25.343 0.047 1 69 8 8 ILE CG2 C 17.892 0.075 1 70 8 8 ILE N N 116.543 0.040 1 71 9 9 ASP H H 8.761 0.004 1 72 9 9 ASP HA H 4.603 0.014 1 73 9 9 ASP HB2 H 2.661 0.005 2 74 9 9 ASP HB3 H 2.768 0.005 2 75 9 9 ASP CA C 56.152 0.063 1 76 9 9 ASP CB C 40.146 0.091 1 77 9 9 ASP N N 121.602 0.032 1 78 10 10 GLY H H 9.359 0.004 1 79 10 10 GLY HA2 H 3.478 0.072 2 80 10 10 GLY HA3 H 3.679 0.008 2 81 10 10 GLY CA C 48.565 0.088 1 82 10 10 GLY N N 115.958 0.065 1 83 11 11 ALA H H 8.286 0.004 1 84 11 11 ALA HA H 4.157 0.004 1 85 11 11 ALA HB H 1.407 0.003 1 86 11 11 ALA CA C 53.788 0.058 1 87 11 11 ALA CB C 18.314 0.063 1 88 11 11 ALA N N 120.543 0.022 1 89 12 12 SER H H 7.774 0.004 1 90 12 12 SER HA H 4.483 0.003 1 91 12 12 SER HB2 H 4.050 0.011 1 92 12 12 SER HB3 H 4.086 0.000 1 93 12 12 SER CA C 58.391 0.075 1 94 12 12 SER CB C 64.126 0.092 1 95 12 12 SER N N 111.797 0.031 1 96 13 13 LEU H H 7.379 0.007 1 97 13 13 LEU HA H 4.003 0.005 1 98 13 13 LEU HB2 H 1.048 0.008 2 99 13 13 LEU HB3 H 2.211 0.005 2 100 13 13 LEU HD1 H 0.841 0.003 1 101 13 13 LEU HD2 H 0.841 0.003 1 102 13 13 LEU HG H 0.955 0.003 1 103 13 13 LEU CA C 56.826 0.074 1 104 13 13 LEU CB C 40.794 0.093 1 105 13 13 LEU CD1 C 23.869 0.196 1 106 13 13 LEU CD2 C 23.869 0.196 1 107 13 13 LEU CG C 26.818 0.081 1 108 13 13 LEU N N 121.791 0.033 1 109 14 14 THR H H 6.819 0.008 1 110 14 14 THR HA H 4.900 0.003 1 111 14 14 THR HB H 4.794 0.013 1 112 14 14 THR HG2 H 1.233 0.004 1 113 14 14 THR CA C 59.237 0.032 1 114 14 14 THR CB C 74.153 0.058 1 115 14 14 THR N N 117.237 0.037 1 116 15 15 PHE H H 9.276 0.004 1 117 15 15 PHE HA H 4.375 0.005 1 118 15 15 PHE HB2 H 3.176 0.009 2 119 15 15 PHE HB3 H 3.353 0.005 2 120 15 15 PHE HD1 H 7.311 0.002 1 121 15 15 PHE HD2 H 7.311 0.002 1 122 15 15 PHE HE1 H 7.456 0.008 1 123 15 15 PHE HE2 H 7.456 0.008 1 124 15 15 PHE CA C 59.442 0.054 1 125 15 15 PHE CB C 37.098 0.094 1 126 15 15 PHE CD1 C 127.163 0.000 1 127 15 15 PHE CD2 C 127.163 0.000 1 128 15 15 PHE N N 120.736 0.030 1 129 16 16 GLU H H 8.263 0.005 1 130 16 16 GLU HA H 4.235 0.006 1 131 16 16 GLU HB2 H 2.043 0.006 2 132 16 16 GLU HB3 H 2.155 0.006 2 133 16 16 GLU HG2 H 2.419 0.008 1 134 16 16 GLU HG3 H 2.419 0.008 1 135 16 16 GLU CA C 60.329 0.022 1 136 16 16 GLU CB C 28.617 0.059 1 137 16 16 GLU CG C 36.179 0.073 1 138 16 16 GLU N N 119.573 0.029 1 139 17 17 VAL H H 7.503 0.004 1 140 17 17 VAL HA H 3.654 0.006 1 141 17 17 VAL HB H 2.261 0.004 1 142 17 17 VAL HG1 H 0.994 0.006 2 143 17 17 VAL HG2 H 1.224 0.006 2 144 17 17 VAL CA C 66.384 0.084 1 145 17 17 VAL CB C 32.349 0.095 1 146 17 17 VAL CG1 C 21.823 0.098 2 147 17 17 VAL CG2 C 22.910 0.077 2 148 17 17 VAL N N 120.679 0.035 1 149 18 18 LEU H H 7.448 0.005 1 150 18 18 LEU HA H 3.956 0.005 1 151 18 18 LEU HB2 H 1.827 0.007 1 152 18 18 LEU HB3 H 1.139 0.007 1 153 18 18 LEU HD1 H 0.626 0.006 1 154 18 18 LEU HD2 H 0.626 0.006 1 155 18 18 LEU HG H 0.789 0.006 1 156 18 18 LEU CA C 57.745 0.081 1 157 18 18 LEU CB C 40.149 0.094 1 158 18 18 LEU CD1 C 21.660 0.056 1 159 18 18 LEU CD2 C 21.660 0.056 1 160 18 18 LEU CG C 26.435 0.050 1 161 18 18 LEU N N 118.206 0.054 1 162 19 19 ASP H H 8.661 0.005 1 163 19 19 ASP HA H 4.513 0.010 1 164 19 19 ASP HB2 H 2.843 0.013 1 165 19 19 ASP HB3 H 2.574 0.010 1 166 19 19 ASP CA C 57.773 0.072 1 167 19 19 ASP CB C 40.042 0.073 1 168 19 19 ASP N N 120.905 0.039 1 169 20 20 LYS H H 7.582 0.008 1 170 20 20 LYS HA H 4.134 0.003 1 171 20 20 LYS HB2 H 2.165 0.006 1 172 20 20 LYS HB3 H 1.871 0.006 1 173 20 20 LYS HD2 H 1.648 0.005 2 174 20 20 LYS HD3 H 1.704 0.003 2 175 20 20 LYS HE2 H 2.963 0.005 1 176 20 20 LYS HE3 H 2.963 0.005 1 177 20 20 LYS HG2 H 1.710 0.004 1 178 20 20 LYS HG3 H 1.446 0.004 1 179 20 20 LYS CA C 59.726 0.071 1 180 20 20 LYS CB C 31.898 0.087 1 181 20 20 LYS CD C 29.318 0.093 1 182 20 20 LYS CE C 42.337 0.081 1 183 20 20 LYS CG C 25.702 0.085 1 184 20 20 LYS N N 122.652 0.039 1 185 21 21 VAL H H 7.720 0.005 1 186 21 21 VAL HA H 3.622 0.006 1 187 21 21 VAL HB H 2.421 0.005 1 188 21 21 VAL HG1 H 1.002 0.008 2 189 21 21 VAL HG2 H 1.015 0.003 2 190 21 21 VAL CA C 66.230 0.050 1 191 21 21 VAL CB C 30.927 0.092 1 192 21 21 VAL CG1 C 23.131 0.087 2 193 21 21 VAL N N 121.893 0.039 1 194 22 22 LEU H H 8.227 0.004 1 195 22 22 LEU HA H 3.971 0.006 1 196 22 22 LEU HB2 H 1.263 0.004 2 197 22 22 LEU HB3 H 2.131 0.003 2 198 22 22 LEU HD1 H 0.726 0.005 1 199 22 22 LEU HD2 H 0.726 0.005 1 200 22 22 LEU HG H 1.252 0.000 1 201 22 22 LEU CA C 58.247 0.054 1 202 22 22 LEU CB C 42.255 0.025 1 203 22 22 LEU N N 118.491 0.039 1 204 23 23 GLY H H 8.203 0.005 1 205 23 23 GLY HA2 H 3.866 0.003 2 206 23 23 GLY HA3 H 3.923 0.007 2 207 23 23 GLY CA C 46.979 0.066 1 208 23 23 GLY N N 108.126 0.043 1 209 24 24 GLU H H 7.806 0.008 1 210 24 24 GLU HA H 4.303 0.003 1 211 24 24 GLU HB2 H 2.077 0.004 2 212 24 24 GLU HB3 H 2.313 0.006 2 213 24 24 GLU HG2 H 2.932 0.007 1 214 24 24 GLU HG3 H 2.349 0.006 1 215 24 24 GLU CA C 57.418 0.058 1 216 24 24 GLU CB C 28.382 0.053 1 217 24 24 GLU CG C 34.854 0.086 1 218 24 24 GLU N N 121.756 0.011 1 219 25 25 LEU H H 7.164 0.005 1 220 25 25 LEU HA H 4.227 0.005 1 221 25 25 LEU HB2 H 1.289 0.109 1 222 25 25 LEU HB3 H 1.727 0.006 1 223 25 25 LEU HD1 H 0.773 0.028 2 224 25 25 LEU HD2 H 0.808 0.003 2 225 25 25 LEU HG H 1.587 0.004 1 226 25 25 LEU CA C 55.818 0.069 1 227 25 25 LEU CB C 44.091 0.061 1 228 25 25 LEU CD1 C 23.664 0.083 2 229 25 25 LEU CD2 C 25.996 0.072 2 230 25 25 LEU CG C 27.139 0.000 1 231 25 25 LEU N N 119.406 0.054 1 232 26 26 GLY H H 7.425 0.004 1 233 26 26 GLY HA2 H 3.860 0.065 2 234 26 26 GLY HA3 H 4.056 0.005 2 235 26 26 GLY CA C 44.910 0.042 1 236 26 26 GLY N N 104.029 0.023 1 237 27 27 LYS H H 8.628 0.006 1 238 27 27 LYS HA H 4.327 0.004 1 239 27 27 LYS HB2 H 1.692 0.006 2 240 27 27 LYS HB3 H 1.874 0.004 2 241 27 27 LYS HD2 H 1.669 0.004 1 242 27 27 LYS HD3 H 1.669 0.004 1 243 27 27 LYS HE2 H 2.975 0.004 1 244 27 27 LYS HE3 H 2.975 0.004 1 245 27 27 LYS HG2 H 1.351 0.003 2 246 27 27 LYS HG3 H 1.436 0.005 2 247 27 27 LYS CA C 56.409 0.079 1 248 27 27 LYS CB C 30.842 0.064 1 249 27 27 LYS CD C 29.194 0.084 1 250 27 27 LYS CE C 42.230 0.093 1 251 27 27 LYS CG C 24.797 0.088 1 252 27 27 LYS N N 122.646 0.047 1 253 28 28 VAL H H 7.593 0.006 1 254 28 28 VAL HA H 4.443 0.003 1 255 28 28 VAL HB H 2.039 0.003 1 256 28 28 VAL HG1 H 1.005 0.000 1 257 28 28 VAL HG2 H 1.005 0.000 1 258 28 28 VAL CA C 61.064 0.054 1 259 28 28 VAL CB C 33.742 0.100 1 260 28 28 VAL CG1 C 21.662 0.011 1 261 28 28 VAL CG2 C 21.662 0.011 1 262 28 28 VAL N N 122.844 0.066 1 263 29 29 SER H H 8.629 0.003 1 264 29 29 SER HA H 4.270 0.003 1 265 29 29 SER HB2 H 4.013 0.010 1 266 29 29 SER HB3 H 4.013 0.010 1 267 29 29 SER CA C 61.005 0.066 1 268 29 29 SER CB C 63.834 0.075 1 269 29 29 SER N N 118.430 0.025 1 270 30 30 ARG H H 6.633 0.003 1 271 30 30 ARG HA H 5.452 0.004 1 272 30 30 ARG HB2 H 1.470 0.004 2 273 30 30 ARG HB3 H 1.820 0.004 2 274 30 30 ARG CA C 52.748 0.083 1 275 30 30 ARG CB C 31.483 0.053 1 276 30 30 ARG CG C 26.842 0.008 1 277 30 30 ARG N N 119.149 0.038 1 278 31 31 LYS H H 9.280 0.004 1 279 31 31 LYS HA H 4.921 0.004 1 280 31 31 LYS HB2 H 1.716 0.000 2 281 31 31 LYS HB3 H 2.210 0.005 2 282 31 31 LYS HD2 H 1.648 0.009 2 283 31 31 LYS HD3 H 1.725 0.004 2 284 31 31 LYS HE2 H 3.192 0.006 1 285 31 31 LYS HE3 H 3.192 0.006 1 286 31 31 LYS HG2 H 1.357 0.003 1 287 31 31 LYS HG3 H 1.357 0.003 1 288 31 31 LYS CA C 54.770 0.067 1 289 31 31 LYS CB C 35.995 0.054 1 290 31 31 LYS CD C 31.548 0.044 1 291 31 31 LYS CE C 42.395 0.054 1 292 31 31 LYS CG C 23.499 0.079 1 293 31 31 LYS N N 118.380 0.047 1 294 32 32 ILE H H 8.622 0.005 1 295 32 32 ILE HA H 5.234 0.004 1 296 32 32 ILE HB H 1.326 0.004 1 297 32 32 ILE HD1 H 0.247 0.004 1 298 32 32 ILE HG12 H 0.273 0.018 1 299 32 32 ILE HG13 H 0.947 0.006 1 300 32 32 ILE HG2 H -0.087 0.006 1 301 32 32 ILE CA C 58.166 0.061 1 302 32 32 ILE CB C 41.322 0.063 1 303 32 32 ILE CD1 C 15.407 0.084 1 304 32 32 ILE CG1 C 28.360 0.090 1 305 32 32 ILE CG2 C 13.700 0.066 1 306 32 32 ILE N N 116.407 0.022 1 307 33 33 ALA H H 7.989 0.007 1 308 33 33 ALA HA H 4.686 0.005 1 309 33 33 ALA HB H 1.252 0.005 1 310 33 33 ALA CA C 49.984 0.075 1 311 33 33 ALA CB C 25.352 0.072 1 312 33 33 ALA N N 128.139 0.070 1 313 34 34 VAL H H 8.720 0.004 1 314 34 34 VAL HA H 4.969 0.003 1 315 34 34 VAL HB H 1.859 0.010 1 316 34 34 VAL HG1 H 0.759 0.005 2 317 34 34 VAL HG2 H 1.102 0.005 2 318 34 34 VAL CA C 60.345 0.057 1 319 34 34 VAL CB C 35.298 0.079 1 320 34 34 VAL CG1 C 21.761 0.124 2 321 34 34 VAL N N 122.257 0.027 1 322 35 35 GLY H H 9.017 0.004 1 323 35 35 GLY HA2 H 5.960 0.003 1 324 35 35 GLY HA3 H 3.434 0.005 1 325 35 35 GLY CA C 45.418 0.046 1 326 35 35 GLY N N 113.387 0.047 1 327 36 36 ILE H H 8.490 0.004 1 328 36 36 ILE HA H 5.357 0.006 1 329 36 36 ILE HB H 2.095 0.005 1 330 36 36 ILE HD1 H 1.132 0.002 1 331 36 36 ILE HG13 H 1.715 0.005 1 332 36 36 ILE HG2 H 1.080 0.008 1 333 36 36 ILE CA C 59.599 0.091 1 334 36 36 ILE CB C 39.958 0.075 1 335 36 36 ILE CD1 C 14.776 0.023 1 336 36 36 ILE CG1 C 26.727 0.087 1 337 36 36 ILE CG2 C 17.608 0.067 1 338 36 36 ILE N N 121.781 0.038 1 339 37 37 ASP H H 9.373 0.004 1 340 37 37 ASP HA H 4.525 0.005 1 341 37 37 ASP HB2 H 2.948 0.011 1 342 37 37 ASP HB3 H 2.647 0.005 1 343 37 37 ASP CA C 53.239 0.026 1 344 37 37 ASP CB C 41.763 0.063 1 345 37 37 ASP N N 126.264 0.008 1 346 38 38 ASN H H 8.755 0.003 1 347 38 38 ASN HA H 4.434 0.006 1 348 38 38 ASN HB2 H 3.045 0.004 1 349 38 38 ASN HB3 H 3.045 0.004 1 350 38 38 ASN HD21 H 6.863 0.004 2 351 38 38 ASN HD22 H 7.576 0.01 2 352 38 38 ASN CA C 53.143 0.024 1 353 38 38 ASN CB C 36.136 0.034 1 354 38 38 ASN N N 126.000 0.013 1 355 38 38 ASN ND2 N 111.70 0.027 1 356 39 39 GLU H H 8.463 0.004 1 357 39 39 GLU HA H 4.978 0.005 1 358 39 39 GLU HB2 H 2.485 0.011 1 359 39 39 GLU HB3 H 2.485 0.011 1 360 39 39 GLU HG2 H 2.262 0.005 1 361 39 39 GLU HG3 H 2.262 0.005 1 362 39 39 GLU CA C 53.076 0.046 1 363 39 39 GLU CB C 26.444 0.046 1 364 39 39 GLU CG C 32.248 0.090 1 365 39 39 GLU N N 125.658 0.029 1 366 40 40 SER H H 8.905 0.007 1 367 40 40 SER HA H 4.006 0.005 1 368 40 40 SER HB2 H 4.093 0.005 2 369 40 40 SER HB3 H 4.359 0.006 2 370 40 40 SER CA C 60.426 0.039 1 371 40 40 SER CB C 65.987 0.043 1 372 40 40 SER N N 114.811 0.041 1 373 41 41 GLY H H 8.483 0.005 1 374 41 41 GLY HA2 H 3.491 0.006 2 375 41 41 GLY HA3 H 4.490 0.008 2 376 41 41 GLY CA C 45.148 0.074 1 377 41 41 GLY N N 111.629 0.023 1 378 42 42 GLY H H 7.475 0.006 1 379 42 42 GLY HA2 H 4.053 0.005 2 380 42 42 GLY HA3 H 4.530 0.006 2 381 42 42 GLY CA C 44.596 0.059 1 382 42 42 GLY N N 105.992 0.022 1 383 43 43 THR H H 8.695 0.003 1 384 43 43 THR HA H 4.165 0.009 1 385 43 43 THR HB H 4.002 0.003 1 386 43 43 THR HG2 H 1.130 0.004 1 387 43 43 THR CA C 63.293 0.055 1 388 43 43 THR CB C 70.191 0.066 1 389 43 43 THR N N 117.864 0.017 1 390 44 44 TRP H H 8.158 0.006 1 391 44 44 TRP HA H 5.941 0.016 1 392 44 44 TRP HB2 H 3.290 0.013 1 393 44 44 TRP HB3 H 3.232 0.007 1 394 44 44 TRP HD1 H 7.033 0.006 1 395 44 44 TRP HE1 H 8.762 0.004 1 396 44 44 TRP HE3 H 6.935 0.006 1 397 44 44 TRP HH2 H 6.879 0.007 1 398 44 44 TRP HZ2 H 7.022 0.003 1 399 44 44 TRP HZ3 H 6.536 0.004 1 400 44 44 TRP CA C 52.606 0.073 1 401 44 44 TRP CB C 32.993 0.091 1 402 44 44 TRP CD1 C 120.746 0.000 1 403 44 44 TRP CH2 C 121.236 0.000 1 404 44 44 TRP CZ2 C 110.809 0.000 1 405 44 44 TRP CZ3 C 118.086 0.000 1 406 44 44 TRP N N 126.580 0.349 1 407 44 44 TRP NE1 N 125.202 0.005 1 408 45 45 THR H H 9.538 0.005 1 409 45 45 THR HA H 5.687 0.003 1 410 45 45 THR HB H 4.293 0.012 1 411 45 45 THR HG2 H 1.417 0.002 1 412 45 45 THR CA C 60.227 0.067 1 413 45 45 THR CB C 71.414 0.096 1 414 45 45 THR N N 115.758 0.048 1 415 46 46 ALA H H 9.260 0.006 1 416 46 46 ALA HA H 3.053 0.003 1 417 46 46 ALA HB H 1.200 0.002 1 418 46 46 ALA CA C 54.550 0.060 1 419 46 46 ALA CB C 19.843 0.073 1 420 46 46 ALA N N 129.991 0.047 1 421 47 47 LEU H H 7.922 0.007 1 422 47 47 LEU HA H 4.641 0.005 1 423 47 47 LEU HB2 H 1.720 0.002 1 424 47 47 LEU HB3 H 1.720 0.002 1 425 47 47 LEU HD1 H 0.667 0.007 1 426 47 47 LEU HD2 H 0.667 0.007 1 427 47 47 LEU HG H 1.295 0.005 1 428 47 47 LEU CA C 55.420 0.090 1 429 47 47 LEU CB C 40.493 0.019 1 430 47 47 LEU N N 121.139 0.028 1 431 48 48 ASN H H 7.503 0.003 1 432 48 48 ASN HA H 4.680 0.009 1 433 48 48 ASN HB2 H 2.803 0.005 2 434 48 48 ASN HB3 H 3.034 0.005 2 435 48 48 ASN HD21 H 7.303 0.004 2 436 48 48 ASN HD22 H 8.018 0.007 2 437 48 48 ASN CA C 53.164 0.085 1 438 48 48 ASN CB C 39.584 0.023 1 439 48 48 ASN N N 114.571 0.018 1 440 48 48 ASN ND2 N 115.178 0.027 1 441 49 49 ALA H H 8.723 0.004 1 442 49 49 ALA HA H 4.996 0.007 1 443 49 49 ALA HB H 1.546 0.002 1 444 49 49 ALA CA C 51.060 0.073 1 445 49 49 ALA CB C 23.590 0.058 1 446 49 49 ALA N N 120.495 0.037 1 447 50 50 TYR H H 9.518 0.003 1 448 50 50 TYR HA H 4.853 0.006 1 449 50 50 TYR HB2 H 2.556 0.000 2 450 50 50 TYR HB3 H 2.693 0.003 2 451 50 50 TYR HD1 H 6.862 0.003 1 452 50 50 TYR HD2 H 6.862 0.003 1 453 50 50 TYR HE1 H 6.505 0.008 1 454 50 50 TYR HE2 H 6.505 0.008 1 455 50 50 TYR CA C 56.430 0.005 1 456 50 50 TYR CB C 40.321 0.074 1 457 50 50 TYR CD1 C 130.859 0.000 1 458 50 50 TYR CD2 C 130.859 0.000 1 459 50 50 TYR CE1 C 114.609 0.000 1 460 50 50 TYR CE2 C 114.609 0.000 1 461 50 50 TYR N N 124.867 0.050 1 462 51 51 PHE H H 8.551 0.006 1 463 51 51 PHE HA H 4.299 0.007 1 464 51 51 PHE HB2 H 2.337 0.007 1 465 51 51 PHE HB3 H 2.731 0.006 1 466 51 51 PHE HD1 H 7.155 0.005 1 467 51 51 PHE HD2 H 7.155 0.005 1 468 51 51 PHE HE1 H 7.288 0.002 1 469 51 51 PHE HE2 H 7.288 0.002 1 470 51 51 PHE CA C 56.867 0.098 1 471 51 51 PHE CB C 39.136 0.013 1 472 51 51 PHE CD1 C 126.305 0.000 1 473 51 51 PHE CD2 C 126.305 0.000 1 474 51 51 PHE N N 126.786 0.059 1 475 52 52 ARG H H 7.892 0.004 1 476 52 52 ARG HA H 3.743 0.007 1 477 52 52 ARG HB2 H 0.885 0.008 1 478 52 52 ARG HB3 H 0.885 0.008 1 479 52 52 ARG HD2 H 2.677 0.004 2 480 52 52 ARG HD3 H 2.849 0.008 2 481 52 52 ARG HG2 H 1.283 0.010 2 482 52 52 ARG HG3 H 1.159 0.005 2 483 52 52 ARG CA C 56.382 0.084 1 484 52 52 ARG CB C 30.685 0.057 1 485 52 52 ARG CD C 43.121 0.070 1 486 52 52 ARG CG C 26.266 0.097 1 487 52 52 ARG N N 127.751 0.048 1 488 53 53 SER H H 8.021 0.004 1 489 53 53 SER HA H 4.613 0.004 1 490 53 53 SER HB2 H 3.371 0.005 2 491 53 53 SER HB3 H 3.609 0.004 2 492 53 53 SER CA C 58.058 0.066 1 493 53 53 SER CB C 65.993 0.060 1 494 53 53 SER N N 112.285 0.031 1 495 54 54 GLY H H 8.596 0.004 1 496 54 54 GLY HA2 H 4.840 0.009 1 497 54 54 GLY HA3 H 3.910 0.003 1 498 54 54 GLY CA C 44.863 0.082 1 499 54 54 GLY N N 113.510 0.038 1 500 55 55 THR H H 8.969 0.003 1 501 55 55 THR HA H 3.418 0.006 1 502 55 55 THR HB H 3.837 0.003 1 503 55 55 THR HG2 H 0.738 0.002 1 504 55 55 THR CA C 59.018 0.045 1 505 55 55 THR CB C 68.542 0.059 1 506 55 55 THR N N 112.024 0.075 1 507 56 56 THR H H 7.688 0.004 1 508 56 56 THR HA H 4.482 0.009 1 509 56 56 THR HB H 4.100 0.006 1 510 56 56 THR HG2 H 1.094 0.000 1 511 56 56 THR CA C 59.010 0.052 1 512 56 56 THR CB C 68.863 0.074 1 513 56 56 THR N N 112.994 0.049 1 514 57 57 ASP H H 8.831 0.006 1 515 57 57 ASP HA H 4.859 0.011 1 516 57 57 ASP HB2 H 2.369 0.009 2 517 57 57 ASP HB3 H 2.863 0.003 2 518 57 57 ASP CA C 53.985 0.093 1 519 57 57 ASP CB C 42.948 0.085 1 520 57 57 ASP N N 124.074 0.047 1 521 58 58 VAL H H 7.922 0.005 1 522 58 58 VAL HA H 4.764 0.010 1 523 58 58 VAL HB H 2.223 0.003 1 524 58 58 VAL HG1 H 0.758 0.002 1 525 58 58 VAL HG2 H 0.758 0.002 1 526 58 58 VAL CA C 59.647 0.067 1 527 58 58 VAL CB C 35.019 0.039 1 528 58 58 VAL CG1 C 18.750 0.008 2 529 58 58 VAL CG2 C 21.624 0.082 2 530 58 58 VAL N N 114.278 0.018 1 531 59 59 ILE H H 8.219 0.009 1 532 59 59 ILE HA H 4.331 0.003 1 533 59 59 ILE HB H 1.878 0.003 1 534 59 59 ILE HD1 H 0.929 0.002 1 535 59 59 ILE HG12 H 1.238 0.003 2 536 59 59 ILE HG13 H 1.492 0.004 2 537 59 59 ILE HG2 H 1.032 0.002 1 538 59 59 ILE CA C 60.031 0.083 1 539 59 59 ILE CB C 39.522 0.045 1 540 59 59 ILE CD1 C 13.196 0.058 1 541 59 59 ILE CG1 C 27.175 0.067 1 542 59 59 ILE CG2 C 17.614 0.093 1 543 59 59 ILE N N 120.517 0.029 1 544 60 60 LEU H H 7.898 0.003 1 545 60 60 LEU HA H 4.029 0.003 1 546 60 60 LEU HB2 H 1.193 0.003 1 547 60 60 LEU HB3 H 1.398 0.002 1 548 60 60 LEU HD1 H -0.136 0.005 2 549 60 60 LEU HD2 H 0.189 0.081 2 550 60 60 LEU HG H 1.289 0.004 1 551 60 60 LEU CA C 53.216 0.089 1 552 60 60 LEU CB C 42.262 0.053 1 553 60 60 LEU CD1 C 23.402 0.095 2 554 60 60 LEU CD2 C 24.670 0.060 2 555 60 60 LEU CG C 26.158 0.058 1 556 60 60 LEU N N 126.900 0.032 1 557 61 61 PRO HA H 4.247 0.007 1 558 61 61 PRO HB2 H 1.715 0.006 2 559 61 61 PRO HB3 H 2.213 0.003 2 560 61 61 PRO HD2 H 3.650 0.011 2 561 61 61 PRO HD3 H 4.155 0.007 2 562 61 61 PRO HG2 H 1.864 0.007 2 563 61 61 PRO HG3 H 2.159 0.008 2 564 61 61 PRO CA C 63.735 0.068 1 565 61 61 PRO CB C 31.546 0.083 1 566 61 61 PRO CD C 49.798 0.053 1 567 61 61 PRO CG C 28.545 0.067 1 568 62 62 GLU H H 8.823 0.004 1 569 62 62 GLU HA H 4.035 0.003 1 570 62 62 GLU HB2 H 2.236 0.006 1 571 62 62 GLU HB3 H 2.236 0.006 1 572 62 62 GLU HG2 H 2.621 0.003 1 573 62 62 GLU HG3 H 2.621 0.003 1 574 62 62 GLU CA C 60.650 0.062 1 575 62 62 GLU CB C 29.649 0.073 1 576 62 62 GLU CG C 34.740 0.050 1 577 62 62 GLU N N 125.039 0.040 1 578 63 63 VAL H H 7.745 0.003 1 579 63 63 VAL HA H 5.055 0.008 1 580 63 63 VAL HB H 1.984 0.003 1 581 63 63 VAL HG1 H 0.907 0.000 2 582 63 63 VAL HG2 H 1.022 0.000 2 583 63 63 VAL CA C 61.058 0.082 1 584 63 63 VAL CB C 35.149 0.090 1 585 63 63 VAL N N 115.230 0.014 1 586 64 64 VAL H H 9.131 0.003 1 587 64 64 VAL HA H 4.494 0.005 1 588 64 64 VAL HB H 2.018 0.005 1 589 64 64 VAL HG1 H 0.571 0.005 2 590 64 64 VAL HG2 H 0.827 0.006 2 591 64 64 VAL CA C 58.836 0.069 1 592 64 64 VAL CB C 33.104 0.085 1 593 64 64 VAL CG1 C 21.458 0.081 1 594 64 64 VAL CG2 C 21.458 0.081 1 595 64 64 VAL N N 125.440 0.029 1 596 65 65 PRO HA H 4.477 0.009 1 597 65 65 PRO HB2 H 1.631 0.002 2 598 65 65 PRO HB3 H 2.405 0.002 2 599 65 65 PRO HD2 H 3.244 0.002 2 600 65 65 PRO HD3 H 3.859 0.003 2 601 65 65 PRO HG2 H 1.810 0.005 2 602 65 65 PRO HG3 H 2.013 0.001 2 603 65 65 PRO CA C 61.985 0.059 1 604 65 65 PRO CB C 32.414 0.067 1 605 65 65 PRO CD C 51.702 0.063 1 606 65 65 PRO CG C 27.457 0.083 1 607 66 66 ASN H H 8.552 0.005 1 608 66 66 ASN HA H 4.199 0.011 1 609 66 66 ASN HB2 H 2.100 0.003 2 610 66 66 ASN HB3 H 2.434 0.005 2 611 66 66 ASN HD21 H 7.098 0.003 1 612 66 66 ASN HD22 H 7.857 0.005 1 613 66 66 ASN CA C 54.753 0.057 1 614 66 66 ASN CB C 39.478 0.078 1 615 66 66 ASN N N 118.159 0.026 1 616 66 66 ASN ND2 N 116.494 0.041 1 617 67 67 THR H H 9.204 0.007 1 618 67 67 THR HA H 4.826 0.004 1 619 67 67 THR HB H 4.554 0.006 1 620 67 67 THR HG2 H 1.182 0.008 1 621 67 67 THR CA C 65.458 0.061 1 622 67 67 THR CB C 68.953 0.079 1 623 67 67 THR N N 119.249 0.038 1 624 68 68 LYS H H 7.786 0.005 1 625 68 68 LYS HA H 4.968 0.011 1 626 68 68 LYS HB2 H 1.722 0.000 1 627 68 68 LYS HB3 H 1.722 0.000 1 628 68 68 LYS CA C 52.867 0.073 1 629 68 68 LYS CB C 32.609 0.064 1 630 68 68 LYS N N 120.364 0.030 1 631 69 69 ALA H H 9.374 0.005 1 632 69 69 ALA HA H 5.836 0.004 1 633 69 69 ALA HB H 1.125 0.004 1 634 69 69 ALA CA C 48.688 0.063 1 635 69 69 ALA CB C 23.365 0.093 1 636 69 69 ALA N N 118.357 0.034 1 637 70 70 LEU H H 8.680 0.006 1 638 70 70 LEU HA H 4.982 0.004 1 639 70 70 LEU HB2 H 1.637 0.009 2 640 70 70 LEU HB3 H 1.734 0.002 2 641 70 70 LEU HD1 H 0.833 0.004 2 642 70 70 LEU HD2 H 0.924 0.006 2 643 70 70 LEU HG H 2.250 0.006 1 644 70 70 LEU CA C 53.095 0.037 1 645 70 70 LEU CB C 43.672 0.049 1 646 70 70 LEU CD1 C 25.596 0.052 2 647 70 70 LEU CD2 C 28.230 0.050 2 648 70 70 LEU CG C 25.848 0.072 1 649 70 70 LEU N N 118.659 0.086 1 650 71 71 LEU H H 8.093 0.004 1 651 71 71 LEU HA H 5.647 0.004 1 652 71 71 LEU HB2 H 2.259 0.011 1 653 71 71 LEU HB3 H 0.961 0.003 1 654 71 71 LEU HD1 H 0.827 0.003 1 655 71 71 LEU HD2 H 0.827 0.003 1 656 71 71 LEU HG H 0.675 0.006 1 657 71 71 LEU CA C 52.874 0.048 1 658 71 71 LEU CB C 44.718 0.075 1 659 71 71 LEU CD1 C 23.725 0.076 1 660 71 71 LEU CD2 C 23.725 0.076 1 661 71 71 LEU CG C 26.542 0.075 1 662 71 71 LEU N N 119.314 0.074 1 663 72 72 TYR H H 9.808 0.008 1 664 72 72 TYR HA H 4.858 0.008 1 665 72 72 TYR HB2 H 2.168 0.003 2 666 72 72 TYR HB3 H 2.805 0.004 2 667 72 72 TYR HD1 H 6.610 0.005 1 668 72 72 TYR HD2 H 6.610 0.005 1 669 72 72 TYR HE1 H 6.462 0.013 1 670 72 72 TYR HE2 H 6.462 0.013 1 671 72 72 TYR CA C 56.172 0.067 1 672 72 72 TYR CB C 42.654 0.059 1 673 72 72 TYR CE1 C 115.302 0.000 1 674 72 72 TYR CE2 C 115.302 0.000 1 675 72 72 TYR N N 124.758 0.051 1 676 73 73 SER H H 6.047 0.002 1 677 73 73 SER HA H 5.116 0.009 1 678 73 73 SER HB2 H 3.627 0.007 2 679 73 73 SER HB3 H 3.966 0.002 2 680 73 73 SER CA C 56.028 0.093 1 681 73 73 SER CB C 66.294 0.045 1 682 73 73 SER N N 116.027 0.024 1 683 74 74 GLY H H 8.107 0.003 1 684 74 74 GLY HA2 H 3.623 0.002 2 685 74 74 GLY HA3 H 4.689 0.005 2 686 74 74 GLY CA C 43.998 0.079 1 687 74 74 GLY N N 102.006 0.014 1 688 75 75 ARG H H 9.214 0.004 1 689 75 75 ARG HA H 5.093 0.003 1 690 75 75 ARG HB2 H 2.135 0.007 1 691 75 75 ARG HB3 H 2.135 0.007 1 692 75 75 ARG HD2 H 3.050 0.007 1 693 75 75 ARG HD3 H 3.050 0.007 1 694 75 75 ARG HG2 H 1.344 0.005 1 695 75 75 ARG HG3 H 1.344 0.005 1 696 75 75 ARG CA C 54.894 0.065 1 697 75 75 ARG CB C 33.549 0.016 1 698 75 75 ARG CD C 43.542 0.040 1 699 75 75 ARG CG C 26.308 0.017 1 700 75 75 ARG N N 113.358 0.052 1 701 76 76 LYS H H 7.597 0.005 1 702 76 76 LYS HA H 4.451 0.010 1 703 76 76 LYS HB2 H 1.540 0.005 2 704 76 76 LYS HB3 H 2.240 0.008 2 705 76 76 LYS HD2 H 1.792 0.004 2 706 76 76 LYS HD3 H 2.114 0.003 2 707 76 76 LYS HE2 H 3.329 0.004 2 708 76 76 LYS HE3 H 3.471 0.005 2 709 76 76 LYS HG2 H 1.520 0.009 2 710 76 76 LYS HG3 H 1.765 0.007 2 711 76 76 LYS CA C 55.734 0.048 1 712 76 76 LYS CB C 32.689 0.090 1 713 76 76 LYS CD C 28.780 0.033 1 714 76 76 LYS CE C 41.587 0.071 1 715 76 76 LYS CG C 21.925 0.099 1 716 76 76 LYS N N 116.316 0.031 1 717 77 77 SER H H 8.797 0.005 1 718 77 77 SER HA H 4.183 0.005 1 719 77 77 SER HB2 H 3.665 0.005 2 720 77 77 SER HB3 H 3.930 0.009 2 721 77 77 SER CA C 59.562 0.052 1 722 77 77 SER CB C 63.683 0.090 1 723 77 77 SER N N 118.389 0.028 1 724 78 78 SER H H 8.672 0.002 1 725 78 78 SER HA H 4.413 0.005 1 726 78 78 SER HB2 H 3.883 0.006 2 727 78 78 SER HB3 H 3.926 0.003 2 728 78 78 SER CA C 59.221 0.066 1 729 78 78 SER CB C 63.674 0.035 1 730 78 78 SER N N 118.604 0.039 1 731 79 79 GLY H H 8.421 0.004 1 732 79 79 GLY HA2 H 3.911 0.005 2 733 79 79 GLY HA3 H 4.414 0.007 2 734 79 79 GLY CA C 44.696 0.029 1 735 79 79 GLY N N 110.204 0.023 1 736 80 80 PRO HA H 4.521 0.004 1 737 80 80 PRO HB2 H 2.110 0.003 1 738 80 80 PRO HB3 H 2.110 0.003 1 739 80 80 PRO HD2 H 3.514 0.006 2 740 80 80 PRO HD3 H 3.693 0.004 2 741 80 80 PRO HG2 H 1.907 0.004 2 742 80 80 PRO HG3 H 2.039 0.003 2 743 80 80 PRO CA C 63.701 0.059 1 744 80 80 PRO CB C 30.997 0.074 1 745 80 80 PRO CD C 49.646 0.064 1 746 80 80 PRO CG C 26.978 0.052 1 747 81 81 VAL H H 7.673 0.003 1 748 81 81 VAL HA H 3.979 0.003 1 749 81 81 VAL HB H 1.957 0.003 1 750 81 81 VAL HG1 H 0.815 0.005 2 751 81 81 VAL HG2 H 0.840 0.005 2 752 81 81 VAL CA C 61.893 0.057 1 753 81 81 VAL CB C 32.400 0.112 1 754 81 81 VAL CG1 C 20.811 0.097 1 755 81 81 VAL CG2 C 20.811 0.097 1 756 81 81 VAL N N 119.645 0.019 1 757 82 82 ALA H H 8.382 0.004 1 758 82 82 ALA HA H 3.448 0.003 1 759 82 82 ALA HB H 0.734 0.002 1 760 82 82 ALA CA C 51.235 0.058 1 761 82 82 ALA CB C 17.526 0.096 1 762 82 82 ALA N N 131.465 0.028 1 763 83 83 THR H H 7.245 0.003 1 764 83 83 THR HA H 4.561 0.004 1 765 83 83 THR HB H 4.356 0.009 1 766 83 83 THR HG2 H 1.111 0.003 1 767 83 83 THR CA C 60.076 0.040 1 768 83 83 THR CB C 71.916 0.080 1 769 83 83 THR N N 111.867 0.021 1 770 84 84 GLY H H 8.177 0.004 1 771 84 84 GLY HA2 H 4.100 0.032 2 772 84 84 GLY HA3 H 4.214 0.006 2 773 84 84 GLY CA C 42.953 0.080 1 774 84 84 GLY N N 106.311 0.066 1 775 85 85 ALA H H 9.126 0.009 1 776 85 85 ALA HA H 4.833 0.010 1 777 85 85 ALA HB H 1.026 0.000 1 778 85 85 ALA CA C 50.897 0.087 1 779 85 85 ALA CB C 18.732 0.039 1 780 85 85 ALA N N 126.548 0.090 1 781 86 86 VAL H H 8.838 0.016 1 782 86 86 VAL HA H 4.837 0.007 1 783 86 86 VAL HB H 1.608 0.004 1 784 86 86 VAL HG1 H 0.671 0.002 1 785 86 86 VAL HG2 H 0.837 0.002 1 786 86 86 VAL CA C 60.811 0.093 1 787 86 86 VAL CB C 35.647 0.078 1 788 86 86 VAL CG1 C 19.276 0.057 1 789 86 86 VAL CG2 C 22.440 0.037 1 790 86 86 VAL N N 124.366 0.092 1 791 87 87 ALA H H 8.457 0.006 1 792 87 87 ALA HA H 4.669 0.005 1 793 87 87 ALA HB H -0.133 0.003 1 794 87 87 ALA CA C 50.889 0.036 1 795 87 87 ALA CB C 22.866 0.073 1 796 87 87 ALA N N 128.691 0.022 1 797 88 88 ALA H H 8.703 0.005 1 798 88 88 ALA HA H 5.772 0.007 1 799 88 88 ALA HB H 1.230 0.003 1 800 88 88 ALA CA C 50.162 0.071 1 801 88 88 ALA CB C 22.445 0.064 1 802 88 88 ALA N N 116.793 0.037 1 803 89 89 PHE H H 9.382 0.006 1 804 89 89 PHE HA H 5.342 0.008 1 805 89 89 PHE HB2 H 2.835 0.005 1 806 89 89 PHE HB3 H 3.139 0.005 1 807 89 89 PHE HD1 H 6.986 0.005 1 808 89 89 PHE HD2 H 6.986 0.005 1 809 89 89 PHE HE1 H 7.249 0.004 1 810 89 89 PHE HE2 H 7.249 0.004 1 811 89 89 PHE HZ H 7.182 0.002 1 812 89 89 PHE CA C 56.235 0.034 1 813 89 89 PHE CB C 42.077 0.094 1 814 89 89 PHE CD1 C 130.224 0.000 1 815 89 89 PHE CD2 C 130.224 0.000 1 816 89 89 PHE CE1 C 127.163 0.000 1 817 89 89 PHE CE2 C 127.163 0.000 1 818 89 89 PHE CZ C 129.664 0.000 1 819 89 89 PHE N N 116.809 0.022 1 820 90 90 ALA H H 8.077 0.008 1 821 90 90 ALA HA H 5.950 0.005 1 822 90 90 ALA HB H 1.295 0.004 1 823 90 90 ALA CA C 50.709 0.059 1 824 90 90 ALA CB C 24.225 0.076 1 825 90 90 ALA N N 120.292 0.021 1 826 91 91 TYR H H 9.028 0.006 1 827 91 91 TYR HA H 4.540 0.004 1 828 91 91 TYR HB2 H 2.426 0.003 2 829 91 91 TYR HB3 H 2.548 0.012 2 830 91 91 TYR HD1 H 6.908 0.005 1 831 91 91 TYR HD2 H 6.908 0.005 1 832 91 91 TYR CA C 57.974 0.049 1 833 91 91 TYR CB C 43.695 0.054 1 834 91 91 TYR CD1 C 129.950 0.000 1 835 91 91 TYR CD2 C 129.950 0.000 1 836 91 91 TYR N N 119.635 0.042 1 837 92 92 TYR H H 9.898 0.005 1 838 92 92 TYR HA H 4.930 0.008 1 839 92 92 TYR HB2 H 2.753 0.008 2 840 92 92 TYR HB3 H 3.138 0.005 2 841 92 92 TYR HD1 H 6.978 0.007 1 842 92 92 TYR HD2 H 6.978 0.007 1 843 92 92 TYR HE1 H 6.520 0.003 1 844 92 92 TYR HE2 H 6.520 0.003 1 845 92 92 TYR CA C 56.562 0.057 1 846 92 92 TYR CB C 39.119 0.026 1 847 92 92 TYR CD1 C 129.817 0.000 1 848 92 92 TYR CD2 C 129.817 0.000 1 849 92 92 TYR CE1 C 115.529 0.000 1 850 92 92 TYR CE2 C 115.529 0.000 1 851 92 92 TYR N N 124.290 0.019 1 852 93 93 MET H H 8.771 0.004 1 853 93 93 MET HA H 4.787 0.013 1 854 93 93 MET HB2 H 2.305 0.005 1 855 93 93 MET HB3 H 2.105 0.010 1 856 93 93 MET HE H 1.745 0.002 1 857 93 93 MET CA C 55.994 0.016 1 858 93 93 MET CB C 34.745 0.000 1 859 93 93 MET N N 126.837 0.034 1 860 94 94 SER H H 7.886 0.006 1 861 94 94 SER HA H 4.178 0.009 1 862 94 94 SER HB2 H 4.256 0.004 1 863 94 94 SER HB3 H 4.256 0.004 1 864 94 94 SER CA C 61.469 0.093 1 865 94 94 SER CB C 63.105 0.091 1 866 94 94 SER N N 115.631 0.021 1 867 95 95 ASN H H 6.766 0.012 1 868 95 95 ASN HA H 4.626 0.010 1 869 95 95 ASN HB2 H 2.788 0.006 2 870 95 95 ASN HB3 H 3.227 0.004 2 871 95 95 ASN HD21 H 5.549 0.005 2 872 95 95 ASN HD22 H 8.282 0.007 2 873 95 95 ASN CA C 52.893 0.079 1 874 95 95 ASN CB C 37.923 0.005 1 875 95 95 ASN N N 115.023 0.021 1 876 95 95 ASN ND2 N 110.4 0.023 1 877 96 96 GLY H H 7.922 0.007 1 878 96 96 GLY HA2 H 3.593 0.009 1 879 96 96 GLY HA3 H 4.139 0.017 1 880 96 96 GLY CA C 45.198 0.050 1 881 96 96 GLY N N 106.819 0.076 1 882 97 97 ASN H H 7.052 0.005 1 883 97 97 ASN HA H 5.795 0.006 1 884 97 97 ASN HB2 H 1.833 0.011 2 885 97 97 ASN HB3 H 2.556 0.006 2 886 97 97 ASN HD21 H 5.662 0.003 2 887 97 97 ASN HD22 H 6.490 0.003 2 888 97 97 ASN CA C 51.486 0.076 1 889 97 97 ASN CB C 41.409 0.094 1 890 97 97 ASN N N 116.299 0.017 1 891 97 97 ASN ND2 N 113.605 0.052 1 892 98 98 THR H H 9.233 0.010 1 893 98 98 THR HA H 4.992 0.006 1 894 98 98 THR HB H 4.041 0.004 1 895 98 98 THR HG2 H 1.341 0.002 1 896 98 98 THR CA C 63.509 0.082 1 897 98 98 THR CB C 72.232 0.110 1 898 98 98 THR N N 117.629 0.035 1 899 99 99 LEU H H 9.594 0.003 1 900 99 99 LEU HA H 4.469 0.005 1 901 99 99 LEU HB2 H 1.532 0.005 1 902 99 99 LEU HB3 H 1.115 0.002 1 903 99 99 LEU HD1 H 0.031 0.003 2 904 99 99 LEU HD2 H 0.548 0.005 2 905 99 99 LEU HG H 1.084 0.005 1 906 99 99 LEU CA C 54.001 0.058 1 907 99 99 LEU CB C 43.139 0.040 1 908 99 99 LEU CD1 C 25.971 0.030 2 909 99 99 LEU CD2 C 23.750 0.037 2 910 99 99 LEU CG C 26.848 0.082 1 911 99 99 LEU N N 130.312 0.055 1 912 100 100 GLY H H 9.630 0.010 1 913 100 100 GLY HA2 H 5.120 0.008 1 914 100 100 GLY HA3 H 3.573 0.007 1 915 100 100 GLY CA C 44.564 0.072 1 916 100 100 GLY N N 116.633 0.043 1 917 101 101 VAL H H 8.587 0.007 1 918 101 101 VAL HA H 4.647 0.006 1 919 101 101 VAL HB H 0.256 0.005 1 920 101 101 VAL HG1 H 0.868 0.004 1 921 101 101 VAL HG2 H 0.607 0.004 1 922 101 101 VAL CA C 60.597 0.064 1 923 101 101 VAL CB C 34.405 0.089 1 924 101 101 VAL CG1 C 20.557 0.112 2 925 101 101 VAL CG2 C 22.175 0.100 2 926 101 101 VAL N N 122.710 0.035 1 927 102 102 MET H H 8.848 0.011 1 928 102 102 MET HA H 5.502 0.004 1 929 102 102 MET HB2 H 2.141 0.003 1 930 102 102 MET HB3 H 2.141 0.003 1 931 102 102 MET HE H 2.174 0.003 1 932 102 102 MET HG2 H 2.714 0.009 2 933 102 102 MET HG3 H 2.884 0.004 2 934 102 102 MET CA C 53.596 0.060 1 935 102 102 MET CB C 33.564 0.067 1 936 102 102 MET CG C 32.561 0.067 1 937 102 102 MET N N 126.268 0.043 1 938 103 103 PHE H H 8.499 0.008 1 939 103 103 PHE HA H 5.630 0.008 1 940 103 103 PHE HB2 H 3.026 0.003 1 941 103 103 PHE HB3 H 3.204 0.006 1 942 103 103 PHE HD1 H 7.088 0.006 1 943 103 103 PHE HD2 H 7.088 0.006 1 944 103 103 PHE HE1 H 7.315 0.010 1 945 103 103 PHE HE2 H 7.315 0.010 1 946 103 103 PHE HZ H 6.710 0.003 1 947 103 103 PHE CA C 56.627 0.026 1 948 103 103 PHE CB C 43.522 0.047 1 949 103 103 PHE CD1 C 129.095 1.647 1 950 103 103 PHE CD2 C 129.095 1.647 1 951 103 103 PHE CE1 C 128.625 0.000 1 952 103 103 PHE CE2 C 128.625 0.000 1 953 103 103 PHE CZ C 130.510 0.000 1 954 103 103 PHE N N 117.624 0.056 1 955 104 104 SER H H 9.143 0.010 1 956 104 104 SER HA H 5.053 0.010 1 957 104 104 SER HB2 H 4.001 0.006 2 958 104 104 SER HB3 H 4.260 0.006 2 959 104 104 SER CA C 58.093 0.061 1 960 104 104 SER CB C 63.986 0.073 1 961 104 104 SER N N 113.930 0.031 1 962 105 105 VAL H H 8.652 0.014 1 963 105 105 VAL HA H 4.980 0.006 1 964 105 105 VAL HB H 2.350 0.007 1 965 105 105 VAL HG1 H 0.856 0.006 2 966 105 105 VAL HG2 H 1.215 0.005 2 967 105 105 VAL CA C 58.961 0.042 1 968 105 105 VAL CB C 32.890 0.101 1 969 105 105 VAL CG1 C 21.741 0.099 2 970 105 105 VAL N N 130.569 0.058 1 971 106 106 PRO HA H 4.463 0.006 1 972 106 106 PRO HB2 H 1.950 0.010 2 973 106 106 PRO HB3 H 2.325 0.008 2 974 106 106 PRO HD2 H 3.548 0.007 2 975 106 106 PRO HD3 H 4.417 0.013 2 976 106 106 PRO HG2 H 1.411 0.007 2 977 106 106 PRO CA C 61.906 0.061 1 978 106 106 PRO CB C 33.054 0.108 1 979 106 106 PRO CD C 50.120 0.194 1 980 106 106 PRO CG C 25.491 0.064 1 981 107 107 PHE H H 7.845 0.005 1 982 107 107 PHE HA H 4.106 0.009 1 983 107 107 PHE HB2 H 2.529 0.009 2 984 107 107 PHE HB3 H 2.838 0.008 2 985 107 107 PHE HD1 H 7.079 0.004 1 986 107 107 PHE HD2 H 7.079 0.004 1 987 107 107 PHE HE1 H 6.928 0.008 1 988 107 107 PHE HE2 H 6.928 0.008 1 989 107 107 PHE HZ H 6.905 0.011 1 990 107 107 PHE CA C 61.303 0.100 1 991 107 107 PHE CB C 39.968 0.079 1 992 107 107 PHE CD1 C 130.262 0.000 1 993 107 107 PHE CD2 C 130.262 0.000 1 994 107 107 PHE CE1 C 130.907 0.000 1 995 107 107 PHE CE2 C 130.907 0.000 1 996 107 107 PHE N N 114.556 0.038 1 997 108 108 ASP H H 8.365 0.013 1 998 108 108 ASP HA H 4.596 0.007 1 999 108 108 ASP HB2 H 2.624 0.004 2 1000 108 108 ASP HB3 H 3.270 0.004 2 1001 108 108 ASP CA C 53.268 0.153 1 1002 108 108 ASP CB C 41.851 0.042 1 1003 108 108 ASP N N 118.012 0.005 1 1004 109 109 TYR H H 8.345 0.000 1 1005 109 109 TYR HA H 5.151 0.011 1 1006 109 109 TYR HB2 H 2.621 0.009 2 1007 109 109 TYR HB3 H 3.371 0.007 2 1008 109 109 TYR HD1 H 7.262 0.002 1 1009 109 109 TYR HD2 H 7.262 0.002 1 1010 109 109 TYR HE1 H 6.573 0.004 1 1011 109 109 TYR HE2 H 6.573 0.004 1 1012 109 109 TYR CA C 60.102 0.221 1 1013 109 109 TYR CB C 37.890 0.039 1 1014 109 109 TYR CD1 C 129.864 0.000 1 1015 109 109 TYR CD2 C 129.864 0.000 1 1016 109 109 TYR CE1 C 114.505 0.000 1 1017 109 109 TYR CE2 C 114.505 0.000 1 1018 109 109 TYR N N 124.179 0.000 1 1019 110 110 ASN H H 8.832 0.003 1 1020 110 110 ASN HA H 4.400 0.003 1 1021 110 110 ASN HB2 H 2.174 0.004 2 1022 110 110 ASN HB3 H 2.764 0.012 2 1023 110 110 ASN HD21 H 7.703 0.002 1 1024 110 110 ASN HD22 H 6.844 0.004 1 1025 110 110 ASN CA C 55.845 0.096 1 1026 110 110 ASN CB C 37.676 0.078 1 1027 110 110 ASN N N 118.357 0.006 1 1028 110 110 ASN ND2 N 114.674 0.042 1 1029 111 111 TRP H H 7.019 0.009 1 1030 111 111 TRP HA H 4.677 0.005 1 1031 111 111 TRP HB2 H 2.319 0.011 2 1032 111 111 TRP HB3 H 2.683 0.018 2 1033 111 111 TRP HD1 H 7.127 0.008 1 1034 111 111 TRP HE1 H 10.017 0.006 1 1035 111 111 TRP HE3 H 7.589 0.004 1 1036 111 111 TRP HH2 H 7.254 0.003 1 1037 111 111 TRP HZ2 H 7.490 0.003 1 1038 111 111 TRP HZ3 H 7.186 0.004 1 1039 111 111 TRP CA C 56.497 0.029 1 1040 111 111 TRP CB C 32.242 0.010 1 1041 111 111 TRP CD1 C 124.309 0.000 1 1042 111 111 TRP CE3 C 118.205 0.000 1 1043 111 111 TRP CH2 C 121.925 0.000 1 1044 111 111 TRP CZ2 C 111.883 0.000 1 1045 111 111 TRP CZ3 C 118.563 0.000 1 1046 111 111 TRP N N 115.195 0.044 1 1047 111 111 TRP NE1 N 128.196 0.011 1 1048 112 112 TYR H H 7.773 0.004 1 1049 112 112 TYR HA H 5.411 0.006 1 1050 112 112 TYR HB2 H 2.665 0.010 2 1051 112 112 TYR HB3 H 3.388 0.004 2 1052 112 112 TYR HD1 H 7.580 0.003 1 1053 112 112 TYR HD2 H 7.580 0.003 1 1054 112 112 TYR HE1 H 7.033 0.003 1 1055 112 112 TYR HE2 H 7.033 0.003 1 1056 112 112 TYR CA C 55.273 0.000 1 1057 112 112 TYR CB C 32.770 0.000 1 1058 112 112 TYR CD1 C 131.612 0.000 1 1059 112 112 TYR CD2 C 131.612 0.000 1 1060 112 112 TYR CE1 C 115.413 0.000 1 1061 112 112 TYR CE2 C 115.413 0.000 1 1062 112 112 TYR N N 117.871 0.070 1 1063 113 113 SER H H 8.741 0.003 1 1064 113 113 SER HA H 4.210 0.004 1 1065 113 113 SER HB2 H 4.247 0.006 1 1066 113 113 SER HB3 H 4.247 0.006 1 1067 113 113 SER CA C 58.325 0.287 1 1068 113 113 SER CB C 63.910 0.068 1 1069 113 113 SER N N 119.124 0.029 1 1070 114 114 ASN H H 8.622 0.174 1 1071 114 114 ASN HA H 5.833 0.007 1 1072 114 114 ASN HB2 H 3.063 0.006 2 1073 114 114 ASN HB3 H 3.383 0.004 2 1074 114 114 ASN CA C 53.910 0.026 1 1075 114 114 ASN CB C 38.307 0.059 1 1076 114 114 ASN N N 122.895 0.467 1 1077 115 115 TRP H H 9.037 0.008 1 1078 115 115 TRP HA H 5.798 0.020 1 1079 115 115 TRP HB2 H 2.875 0.005 1 1080 115 115 TRP HB3 H 3.248 0.006 1 1081 115 115 TRP HD1 H 7.610 0.021 1 1082 115 115 TRP HE1 H 10.611 0.006 1 1083 115 115 TRP HE3 H 7.145 0.010 1 1084 115 115 TRP HH2 H 7.079 0.004 1 1085 115 115 TRP HZ2 H 7.368 0.008 1 1086 115 115 TRP HZ3 H 6.814 0.004 1 1087 115 115 TRP CA C 57.029 0.080 1 1088 115 115 TRP CB C 36.651 0.107 1 1089 115 115 TRP CD1 C 126.632 0.000 1 1090 115 115 TRP CH2 C 120.934 0.000 1 1091 115 115 TRP CZ2 C 111.409 0.000 1 1092 115 115 TRP N N 121.450 0.079 1 1093 115 115 TRP NE1 N 129.766 0.000 1 1094 116 116 TRP H H 9.772 0.016 1 1095 116 116 TRP HA H 5.591 0.009 1 1096 116 116 TRP HB2 H 3.712 0.008 1 1097 116 116 TRP HB3 H 4.158 0.007 1 1098 116 116 TRP HD1 H 6.731 0.007 1 1099 116 116 TRP HE1 H 9.346 0.012 1 1100 116 116 TRP HE3 H 7.348 0.005 1 1101 116 116 TRP HH2 H 6.612 0.006 1 1102 116 116 TRP HZ2 H 7.356 0.006 1 1103 116 116 TRP HZ3 H 7.047 0.006 1 1104 116 116 TRP CA C 56.413 0.062 1 1105 116 116 TRP CB C 32.259 0.089 1 1106 116 116 TRP CD1 C 125.539 0.000 1 1107 116 116 TRP CE3 C 116.454 0.029 1 1108 116 116 TRP CH2 C 120.076 0.000 1 1109 116 116 TRP CZ2 C 110.783 0.000 1 1110 116 116 TRP CZ3 C 118.238 0.000 1 1111 116 116 TRP N N 116.532 0.061 1 1112 116 116 TRP NE1 N 129.297 0.042 1 1113 117 117 ASP H H 9.079 0.018 1 1114 117 117 ASP HA H 4.612 0.009 1 1115 117 117 ASP HB2 H 2.548 0.006 2 1116 117 117 ASP HB3 H 2.649 0.022 2 1117 117 117 ASP CA C 53.292 0.047 1 1118 117 117 ASP CB C 42.716 0.119 1 1119 117 117 ASP N N 112.217 0.048 1 1120 118 118 VAL H H 8.526 0.010 1 1121 118 118 VAL HA H 5.141 0.012 1 1122 118 118 VAL HB H 2.020 0.008 1 1123 118 118 VAL HG1 H 1.056 0.006 2 1124 118 118 VAL HG2 H 1.341 0.004 2 1125 118 118 VAL CA C 60.738 0.023 1 1126 118 118 VAL CB C 36.510 0.083 1 1127 118 118 VAL CG1 C 22.530 0.087 2 1128 118 118 VAL CG2 C 23.278 0.108 2 1129 118 118 VAL N N 118.540 0.034 1 1130 119 119 LYS H H 9.108 0.004 1 1131 119 119 LYS HA H 4.377 0.011 1 1132 119 119 LYS HB2 H 1.384 0.004 2 1133 119 119 LYS HB3 H 1.466 0.005 2 1134 119 119 LYS HD2 H 1.389 0.002 2 1135 119 119 LYS HD3 H 1.480 0.007 2 1136 119 119 LYS HE2 H 2.425 0.005 2 1137 119 119 LYS HE3 H 2.678 0.006 2 1138 119 119 LYS HG2 H 0.710 0.008 2 1139 119 119 LYS HG3 H 1.026 0.007 2 1140 119 119 LYS CA C 56.122 0.207 1 1141 119 119 LYS CB C 37.333 0.055 1 1142 119 119 LYS CD C 29.601 0.086 1 1143 119 119 LYS CE C 42.315 0.109 1 1144 119 119 LYS CG C 25.676 0.141 1 1145 119 119 LYS N N 126.407 0.030 1 1146 120 120 ILE H H 8.427 0.008 1 1147 120 120 ILE HA H 5.130 0.005 1 1148 120 120 ILE HB H 1.534 0.008 1 1149 120 120 ILE HD1 H 0.722 0.002 1 1150 120 120 ILE HG12 H 0.827 0.004 2 1151 120 120 ILE HG13 H 1.560 0.002 2 1152 120 120 ILE HG2 H 0.199 0.001 1 1153 120 120 ILE CA C 59.553 0.048 1 1154 120 120 ILE CB C 38.310 0.093 1 1155 120 120 ILE CD1 C 15.793 0.123 1 1156 120 120 ILE CG1 C 28.713 0.104 1 1157 120 120 ILE CG2 C 18.204 0.045 1 1158 120 120 ILE N N 121.061 0.024 1 1159 121 121 TYR H H 9.474 0.020 1 1160 121 121 TYR HA H 4.722 0.007 1 1161 121 121 TYR HB2 H 2.300 0.007 2 1162 121 121 TYR HB3 H 2.898 0.006 2 1163 121 121 TYR HD1 H 6.947 0.007 1 1164 121 121 TYR HD2 H 6.947 0.007 1 1165 121 121 TYR HE1 H 6.666 0.003 1 1166 121 121 TYR HE2 H 6.666 0.003 1 1167 121 121 TYR CA C 55.117 0.128 1 1168 121 121 TYR CB C 40.455 0.078 1 1169 121 121 TYR CD1 C 130.131 0.000 1 1170 121 121 TYR CD2 C 130.131 0.000 1 1171 121 121 TYR CE1 C 115.208 0.000 1 1172 121 121 TYR CE2 C 115.208 0.000 1 1173 121 121 TYR N N 127.294 0.041 1 1174 122 122 PRO HA H 4.856 0.013 1 1175 122 122 PRO HB2 H 1.983 0.005 2 1176 122 122 PRO HB3 H 2.323 0.005 2 1177 122 122 PRO HD2 H 3.861 0.007 1 1178 122 122 PRO HD3 H 3.861 0.007 1 1179 122 122 PRO HG2 H 2.205 0.006 2 1180 122 122 PRO HG3 H 2.133 0.004 2 1181 122 122 PRO CA C 62.028 0.075 1 1182 122 122 PRO CB C 32.175 0.083 1 1183 122 122 PRO CD C 50.459 0.075 1 1184 122 122 PRO CG C 27.670 0.063 1 1185 123 123 GLY H H 8.392 0.010 1 1186 123 123 GLY HA2 H 3.965 0.006 2 1187 123 123 GLY HA3 H 4.083 0.008 2 1188 123 123 GLY CA C 45.380 0.102 1 1189 123 123 GLY N N 110.315 0.058 1 1190 124 124 LYS H H 8.343 0.003 1 1191 124 124 LYS HA H 3.881 0.006 1 1192 124 124 LYS HB2 H 1.572 0.008 2 1193 124 124 LYS HB3 H 1.056 0.011 2 1194 124 124 LYS HD2 H 1.156 0.004 2 1195 124 124 LYS HD3 H 1.236 0.004 2 1196 124 124 LYS HE2 H 2.003 0.004 2 1197 124 124 LYS HE3 H 2.226 0.002 2 1198 124 124 LYS HG2 H 0.429 0.009 2 1199 124 124 LYS HG3 H 0.745 0.011 2 1200 124 124 LYS CA C 55.880 0.071 1 1201 124 124 LYS CB C 32.798 0.083 1 1202 124 124 LYS CD C 28.816 0.093 1 1203 124 124 LYS CE C 41.106 0.079 1 1204 124 124 LYS CG C 25.598 0.104 1 1205 124 124 LYS N N 121.910 0.030 1 1206 125 125 ARG H H 8.441 0.008 1 1207 125 125 ARG HA H 4.381 0.003 1 1208 125 125 ARG HB2 H 1.286 0.006 1 1209 125 125 ARG HB3 H 1.286 0.006 1 1210 125 125 ARG HD2 H 2.509 0.004 2 1211 125 125 ARG HD3 H 2.809 0.005 2 1212 125 125 ARG HG2 H 1.030 0.004 2 1213 125 125 ARG HG3 H 1.208 0.006 2 1214 125 125 ARG CA C 53.898 0.072 1 1215 125 125 ARG CB C 32.099 0.101 1 1216 125 125 ARG CD C 42.651 0.072 1 1217 125 125 ARG CG C 26.715 0.092 1 1218 125 125 ARG N N 131.924 0.099 1 1219 126 126 ARG H H 7.909 0.003 1 1220 126 126 ARG HA H 3.815 0.006 1 1221 126 126 ARG HB2 H 1.453 0.008 1 1222 126 126 ARG HB3 H 1.680 0.005 2 1223 126 126 ARG HD2 H 3.006 0.013 2 1224 126 126 ARG HD3 H 3.181 0.004 2 1225 126 126 ARG HG2 H 1.359 0.006 2 1226 126 126 ARG HG3 H 1.470 0.005 2 1227 126 126 ARG CA C 56.511 0.084 1 1228 126 126 ARG CB C 30.712 0.101 1 1229 126 126 ARG CD C 43.359 0.188 1 1230 126 126 ARG CG C 28.508 0.183 1 1231 126 126 ARG N N 121.098 0.034 1 1232 127 127 ALA H H 9.258 0.005 1 1233 127 127 ALA HA H 4.336 0.008 1 1234 127 127 ALA HB H 1.128 0.004 1 1235 127 127 ALA CA C 52.511 0.064 1 1236 127 127 ALA CB C 19.669 0.069 1 1237 127 127 ALA N N 123.650 0.044 1 1238 128 128 ASP H H 6.923 0.004 1 1239 128 128 ASP HA H 3.701 0.004 1 1240 128 128 ASP HB2 H 2.749 0.007 1 1241 128 128 ASP HB3 H 2.749 0.007 1 1242 128 128 ASP CA C 52.166 0.064 1 1243 128 128 ASP CB C 40.873 0.047 1 1244 128 128 ASP N N 120.262 0.033 1 1245 129 129 GLN H H 8.096 0.006 1 1246 129 129 GLN HA H 3.602 0.006 1 1247 129 129 GLN HB2 H 1.701 0.004 1 1248 129 129 GLN HB3 H 2.008 0.004 1 1249 129 129 GLN HE21 H 6.732 0.002 1 1250 129 129 GLN HE22 H 7.952 0.009 1 1251 129 129 GLN HG2 H 2.310 0.004 2 1252 129 129 GLN HG3 H 2.375 0.004 2 1253 129 129 GLN CA C 59.633 0.047 1 1254 129 129 GLN CB C 27.758 0.095 1 1255 129 129 GLN CG C 32.993 0.117 1 1256 129 129 GLN N N 119.080 0.049 1 1257 129 129 GLN NE2 N 111.785 0.022 1 1258 130 130 GLY H H 7.893 0.005 1 1259 130 130 GLY HA2 H 3.752 0.021 2 1260 130 130 GLY HA3 H 3.752 0.021 2 1261 130 130 GLY CA C 46.868 0.025 1 1262 130 130 GLY N N 107.049 0.033 1 1263 131 131 MET H H 8.096 0.006 1 1264 131 131 MET HA H 3.693 0.004 1 1265 131 131 MET HB2 H 2.143 0.006 1 1266 131 131 MET HB3 H 2.143 0.006 1 1267 131 131 MET HE H 2.198 0.001 1 1268 131 131 MET CA C 59.436 0.060 1 1269 131 131 MET CB C 34.598 0.089 1 1270 131 131 MET CG C 32.103 0.013 1 1271 131 131 MET N N 124.417 0.036 1 1272 132 132 TYR H H 7.771 0.010 1 1273 132 132 TYR HA H 3.854 0.006 1 1274 132 132 TYR HB2 H 3.152 0.003 1 1275 132 132 TYR HB3 H 3.018 0.006 1 1276 132 132 TYR HD1 H 6.846 0.004 1 1277 132 132 TYR HD2 H 6.846 0.004 1 1278 132 132 TYR HE1 H 6.383 0.009 1 1279 132 132 TYR HE2 H 6.383 0.009 1 1280 132 132 TYR CA C 62.161 0.078 1 1281 132 132 TYR CB C 37.777 0.114 1 1282 132 132 TYR CD1 C 129.680 0.000 1 1283 132 132 TYR CD2 C 129.680 0.000 1 1284 132 132 TYR CE1 C 115.366 0.000 1 1285 132 132 TYR CE2 C 115.366 0.000 1 1286 132 132 TYR N N 116.602 0.041 1 1287 133 133 GLU H H 8.780 0.008 1 1288 133 133 GLU HA H 3.327 0.003 1 1289 133 133 GLU HB2 H 2.125 0.007 1 1290 133 133 GLU HB3 H 2.125 0.007 1 1291 133 133 GLU HG2 H 2.280 0.008 2 1292 133 133 GLU HG3 H 2.898 0.006 2 1293 133 133 GLU CA C 60.016 0.054 1 1294 133 133 GLU CB C 29.046 0.077 1 1295 133 133 GLU CG C 37.180 0.099 1 1296 133 133 GLU N N 118.589 0.050 1 1297 134 134 ASP H H 8.039 0.017 1 1298 134 134 ASP HA H 4.163 0.008 1 1299 134 134 ASP HB2 H 2.841 0.007 1 1300 134 134 ASP HB3 H 2.841 0.007 1 1301 134 134 ASP CA C 57.233 0.096 1 1302 134 134 ASP CB C 42.645 0.075 1 1303 134 134 ASP N N 118.368 0.040 1 1304 135 135 MET H H 7.203 0.005 1 1305 135 135 MET HA H 3.963 0.029 1 1306 135 135 MET HB2 H 1.826 0.004 2 1307 135 135 MET HB3 H 2.133 0.002 2 1308 135 135 MET HE H 1.915 0.001 1 1309 135 135 MET HG2 H 2.684 0.004 2 1310 135 135 MET HG3 H 2.927 0.006 2 1311 135 135 MET CA C 58.524 0.052 1 1312 135 135 MET CB C 35.406 0.000 1 1313 135 135 MET N N 113.231 0.031 1 1314 136 136 TYR H H 8.967 0.048 1 1315 136 136 TYR HA H 3.279 0.010 1 1316 136 136 TYR HB2 H 2.132 0.008 1 1317 136 136 TYR HB3 H 1.611 0.013 1 1318 136 136 TYR HD1 H 5.859 0.004 1 1319 136 136 TYR HD2 H 5.859 0.004 1 1320 136 136 TYR HE1 H 6.472 0.004 1 1321 136 136 TYR HE2 H 6.472 0.004 1 1322 136 136 TYR CA C 62.819 0.080 1 1323 136 136 TYR CB C 38.851 0.049 1 1324 136 136 TYR CD1 C 129.439 0.000 1 1325 136 136 TYR CD2 C 129.439 0.000 1 1326 136 136 TYR CE1 C 116.529 0.000 1 1327 136 136 TYR CE2 C 116.529 0.000 1 1328 136 136 TYR N N 120.559 0.046 1 1329 137 137 TYR H H 7.708 0.022 1 1330 137 137 TYR HA H 4.293 0.006 1 1331 137 137 TYR HB2 H 3.263 0.010 1 1332 137 137 TYR HB3 H 3.263 0.010 1 1333 137 137 TYR HD1 H 7.102 0.004 1 1334 137 137 TYR HD2 H 7.102 0.004 1 1335 137 137 TYR HE1 H 6.812 0.003 1 1336 137 137 TYR HE2 H 6.812 0.003 1 1337 137 137 TYR CA C 57.604 0.113 1 1338 137 137 TYR CB C 35.906 0.134 1 1339 137 137 TYR CD1 C 128.377 0.000 1 1340 137 137 TYR CD2 C 128.377 0.000 1 1341 137 137 TYR CE1 C 115.223 0.000 1 1342 137 137 TYR CE2 C 115.223 0.000 1 1343 137 137 TYR N N 111.202 0.035 1 1344 138 138 GLY H H 6.632 0.007 1 1345 138 138 GLY HA2 H 4.267 0.009 1 1346 138 138 GLY HA3 H 3.353 0.003 1 1347 138 138 GLY CA C 45.853 0.035 1 1348 138 138 GLY N N 108.475 0.034 1 1349 139 139 ASN H H 8.460 0.004 1 1350 139 139 ASN HA H 4.706 0.009 1 1351 139 139 ASN HB2 H 2.448 0.005 2 1352 139 139 ASN HB3 H 2.596 0.007 2 1353 139 139 ASN HD21 H 6.705 0.002 2 1354 139 139 ASN HD22 H 7.426 0.004 2 1355 139 139 ASN CA C 51.866 0.079 1 1356 139 139 ASN CB C 38.685 0.084 1 1357 139 139 ASN N N 121.813 0.057 1 1358 139 139 ASN ND2 N 112.413 0.022 1 1359 140 140 PRO HA H 3.958 0.013 1 1360 140 140 PRO HB2 H 1.960 0.004 1 1361 140 140 PRO HB3 H 1.960 0.004 1 1362 140 140 PRO HD2 H 2.948 0.009 1 1363 140 140 PRO HD3 H 2.948 0.009 1 1364 140 140 PRO HG2 H 1.249 0.009 1 1365 140 140 PRO HG3 H 1.249 0.009 1 1366 140 140 PRO CA C 62.888 0.069 1 1367 140 140 PRO CB C 32.254 0.034 1 1368 140 140 PRO CD C 49.907 0.033 1 1369 140 140 PRO CG C 25.410 0.000 1 1370 141 141 TYR H H 8.386 0.022 1 1371 141 141 TYR HA H 4.136 0.008 1 1372 141 141 TYR HB2 H 0.492 0.021 2 1373 141 141 TYR HB3 H 1.929 0.033 2 1374 141 141 TYR HD1 H 5.638 0.003 1 1375 141 141 TYR HD2 H 5.638 0.003 1 1376 141 141 TYR HE1 H 6.404 0.003 1 1377 141 141 TYR HE2 H 6.404 0.003 1 1378 141 141 TYR CA C 57.091 0.057 1 1379 141 141 TYR CB C 39.029 0.092 1 1380 141 141 TYR CD1 C 129.775 0.000 1 1381 141 141 TYR CD2 C 129.775 0.000 1 1382 141 141 TYR CE1 C 114.306 0.000 1 1383 141 141 TYR CE2 C 114.306 0.000 1 1384 141 141 TYR N N 117.480 0.029 1 1385 142 142 ARG H H 8.431 0.005 1 1386 142 142 ARG HA H 3.829 0.012 1 1387 142 142 ARG HB2 H 1.490 0.017 2 1388 142 142 ARG HB3 H 1.522 0.007 2 1389 142 142 ARG HD2 H 2.901 0.005 1 1390 142 142 ARG HD3 H 2.901 0.005 1 1391 142 142 ARG HG2 H 0.844 0.007 2 1392 142 142 ARG HG3 H 1.090 0.003 2 1393 142 142 ARG CA C 56.026 0.069 1 1394 142 142 ARG CB C 31.462 0.055 1 1395 142 142 ARG CD C 43.253 0.056 1 1396 142 142 ARG CG C 28.468 0.111 1 1397 142 142 ARG N N 121.694 0.006 1 1398 143 143 GLY H H 8.188 0.008 1 1399 143 143 GLY HA2 H 3.243 0.009 2 1400 143 143 GLY HA3 H 4.631 0.011 2 1401 143 143 GLY CA C 47.749 0.051 1 1402 143 143 GLY N N 110.419 0.037 1 1403 144 144 ASP H H 8.082 0.003 1 1404 144 144 ASP HA H 4.593 0.005 1 1405 144 144 ASP HB2 H 2.193 0.003 2 1406 144 144 ASP HB3 H 2.617 0.001 2 1407 144 144 ASP CA C 52.192 0.211 1 1408 144 144 ASP CB C 41.748 0.167 1 1409 144 144 ASP N N 125.038 0.049 1 1410 145 145 ASN H H 9.073 0.004 1 1411 145 145 ASN HA H 3.852 0.005 1 1412 145 145 ASN HB2 H 3.019 0.003 2 1413 145 145 ASN HB3 H 3.395 0.005 2 1414 145 145 ASN HD21 H 7.219 0.005 2 1415 145 145 ASN HD22 H 7.422 0.003 2 1416 145 145 ASN CA C 55.684 0.100 1 1417 145 145 ASN CB C 38.445 0.111 1 1418 145 145 ASN N N 111.620 0.023 1 1419 145 145 ASN ND2 N 115.092 0.047 1 1420 146 146 GLY H H 8.598 0.004 1 1421 146 146 GLY HA2 H 3.611 0.005 2 1422 146 146 GLY HA3 H 4.528 0.003 2 1423 146 146 GLY CA C 43.890 0.116 1 1424 146 146 GLY N N 108.201 0.032 1 1425 147 147 TRP H H 8.174 0.004 1 1426 147 147 TRP HA H 5.107 0.004 1 1427 147 147 TRP HB2 H 2.964 0.010 1 1428 147 147 TRP HB3 H 2.964 0.010 1 1429 147 147 TRP HD1 H 7.308 0.053 1 1430 147 147 TRP HE1 H 10.025 0.006 1 1431 147 147 TRP HE3 H 7.406 0.004 1 1432 147 147 TRP HH2 H 6.871 0.004 1 1433 147 147 TRP HZ2 H 7.186 0.007 1 1434 147 147 TRP HZ3 H 6.905 0.005 1 1435 147 147 TRP CA C 56.966 0.067 1 1436 147 147 TRP CB C 30.303 0.178 1 1437 147 147 TRP CD1 C 128.720 0.000 1 1438 147 147 TRP CE3 C 117.695 0.000 1 1439 147 147 TRP CH2 C 121.557 0.000 1 1440 147 147 TRP CZ2 C 112.172 0.000 1 1441 147 147 TRP CZ3 C 118.782 0.000 1 1442 147 147 TRP N N 119.394 0.098 1 1443 147 147 TRP NE1 N 129.730 0.061 1 1444 148 148 TYR H H 10.004 0.012 1 1445 148 148 TYR HA H 4.881 0.004 1 1446 148 148 TYR HB2 H 2.195 0.004 2 1447 148 148 TYR HB3 H 2.522 0.012 2 1448 148 148 TYR HD1 H 7.391 0.008 1 1449 148 148 TYR HD2 H 7.391 0.008 1 1450 148 148 TYR HE1 H 7.473 0.008 1 1451 148 148 TYR HE2 H 7.473 0.008 1 1452 148 148 TYR CA C 58.011 0.077 1 1453 148 148 TYR CB C 43.050 0.094 1 1454 148 148 TYR CD1 C 131.358 0.000 1 1455 148 148 TYR CD2 C 131.358 0.000 1 1456 148 148 TYR CE1 C 115.989 0.000 1 1457 148 148 TYR CE2 C 115.989 0.000 1 1458 148 148 TYR N N 122.612 0.026 1 1459 149 149 GLN H H 8.716 0.006 1 1460 149 149 GLN HA H 5.757 0.006 1 1461 149 149 GLN HB2 H 2.246 0.080 1 1462 149 149 GLN HB3 H 2.246 0.080 1 1463 149 149 GLN HG2 H 2.407 0.069 1 1464 149 149 GLN HG3 H 2.407 0.069 1 1465 149 149 GLN CA C 54.352 0.107 1 1466 149 149 GLN CB C 33.038 0.122 1 1467 149 149 GLN CG C 34.065 0.061 1 1468 149 149 GLN N N 116.989 0.041 1 1469 150 150 LYS H H 8.745 0.003 1 1470 150 150 LYS HA H 4.768 0.018 1 1471 150 150 LYS HB2 H 2.017 0.006 2 1472 150 150 LYS HB3 H 2.070 0.003 2 1473 150 150 LYS HD2 H 1.824 0.003 2 1474 150 150 LYS HD3 H 1.882 0.004 2 1475 150 150 LYS HE2 H 3.040 0.003 2 1476 150 150 LYS HE3 H 3.088 0.009 2 1477 150 150 LYS HG2 H 1.420 0.009 2 1478 150 150 LYS HG3 H 1.325 0.001 2 1479 150 150 LYS CA C 55.992 0.071 1 1480 150 150 LYS CB C 36.883 0.105 1 1481 150 150 LYS CD C 29.772 0.120 1 1482 150 150 LYS CE C 42.557 0.043 1 1483 150 150 LYS CG C 24.210 0.237 1 1484 150 150 LYS N N 118.596 0.054 1 1485 151 151 ASN H H 8.989 0.004 1 1486 151 151 ASN HA H 4.867 0.006 1 1487 151 151 ASN HB2 H 2.856 0.004 2 1488 151 151 ASN HB3 H 3.081 0.005 2 1489 151 151 ASN HD21 H 6.940 0.002 2 1490 151 151 ASN HD22 H 7.693 0.002 2 1491 151 151 ASN CA C 53.535 0.084 1 1492 151 151 ASN CB C 38.326 0.092 1 1493 151 151 ASN N N 122.541 0.021 1 1494 151 151 ASN ND2 N 112.782 0.038 1 1495 152 152 LEU H H 8.757 0.004 1 1496 152 152 LEU HA H 4.422 0.005 1 1497 152 152 LEU HB2 H 1.631 0.007 2 1498 152 152 LEU HB3 H 1.822 0.004 2 1499 152 152 LEU HD1 H 0.785 0.000 2 1500 152 152 LEU HD2 H 0.853 0.000 2 1501 152 152 LEU HG H 0.798 0.001 1 1502 152 152 LEU CA C 55.247 0.055 1 1503 152 152 LEU CB C 43.727 0.044 1 1504 152 152 LEU CG C 26.521 0.069 1 1505 152 152 LEU N N 123.958 0.048 1 1506 153 153 GLY H H 7.909 0.006 1 1507 153 153 GLY HA2 H 4.264 0.159 2 1508 153 153 GLY HA3 H 3.780 0.006 2 1509 153 153 GLY CA C 44.341 0.061 1 1510 153 153 GLY N N 106.888 0.029 1 1511 154 154 TYR H H 8.180 0.003 1 1512 154 154 TYR HA H 3.877 0.005 1 1513 154 154 TYR HB2 H 3.013 0.010 2 1514 154 154 TYR HB3 H 3.056 0.003 2 1515 154 154 TYR HD1 H 6.888 0.003 1 1516 154 154 TYR HD2 H 6.888 0.003 1 1517 154 154 TYR HE1 H 6.698 0.003 1 1518 154 154 TYR HE2 H 6.698 0.003 1 1519 154 154 TYR CA C 59.468 0.044 1 1520 154 154 TYR CB C 34.524 0.041 1 1521 154 154 TYR CD1 C 130.627 0.000 1 1522 154 154 TYR CD2 C 130.627 0.000 1 1523 154 154 TYR CE1 C 120.545 5.588 1 1524 154 154 TYR CE2 C 120.545 5.588 1 1525 154 154 TYR N N 110.111 0.025 1 1526 155 155 GLY H H 8.465 0.004 1 1527 155 155 GLY HA2 H 3.700 0.005 2 1528 155 155 GLY HA3 H 4.140 0.006 2 1529 155 155 GLY CA C 45.549 0.091 1 1530 155 155 GLY N N 104.810 0.049 1 1531 156 156 LEU H H 7.853 0.003 1 1532 156 156 LEU HA H 5.340 0.004 1 1533 156 156 LEU HB2 H 1.955 0.003 1 1534 156 156 LEU HB3 H 1.955 0.003 1 1535 156 156 LEU HD1 H 0.827 0.000 2 1536 156 156 LEU HD2 H 0.927 0.003 2 1537 156 156 LEU HG H 1.256 0.000 1 1538 156 156 LEU CA C 53.660 0.087 1 1539 156 156 LEU CB C 45.805 0.006 1 1540 156 156 LEU N N 119.845 0.031 1 1541 157 157 ARG H H 9.422 0.018 1 1542 157 157 ARG HA H 5.038 0.007 1 1543 157 157 ARG HB2 H 1.796 0.005 1 1544 157 157 ARG HB3 H 1.928 0.006 1 1545 157 157 ARG HD2 H 3.130 0.004 1 1546 157 157 ARG HD3 H 3.130 0.004 1 1547 157 157 ARG HG2 H 1.529 0.006 2 1548 157 157 ARG HG3 H 1.629 0.006 2 1549 157 157 ARG CA C 54.804 0.082 1 1550 157 157 ARG CB C 33.806 0.082 1 1551 157 157 ARG CD C 43.579 0.049 1 1552 157 157 ARG CG C 26.984 0.078 1 1553 157 157 ARG N N 120.143 0.029 1 1554 158 158 MET H H 9.072 0.006 1 1555 158 158 MET HA H 5.771 0.010 1 1556 158 158 MET HB2 H 2.021 0.003 1 1557 158 158 MET HB3 H 2.220 0.018 1 1558 158 158 MET HE H 1.988 0.001 1 1559 158 158 MET HG2 H 2.631 0.010 1 1560 158 158 MET HG3 H 2.691 0.008 1 1561 158 158 MET CA C 53.559 0.089 1 1562 158 158 MET CB C 36.695 0.103 1 1563 158 158 MET CG C 32.100 0.060 1 1564 158 158 MET N N 120.138 0.025 1 1565 159 159 LYS H H 8.688 0.008 1 1566 159 159 LYS HA H 5.761 0.008 1 1567 159 159 LYS HB2 H 1.961 0.005 1 1568 159 159 LYS HB3 H 1.961 0.005 1 1569 159 159 LYS HD2 H 1.482 0.011 2 1570 159 159 LYS HD3 H 1.536 0.006 2 1571 159 159 LYS HE2 H 2.274 0.004 2 1572 159 159 LYS HE3 H 2.556 0.003 2 1573 159 159 LYS HG2 H 1.650 0.006 1 1574 159 159 LYS HG3 H 1.567 0.004 1 1575 159 159 LYS CA C 56.350 0.078 1 1576 159 159 LYS CB C 36.463 0.105 1 1577 159 159 LYS CD C 29.636 0.078 1 1578 159 159 LYS CE C 41.963 0.111 1 1579 159 159 LYS CG C 25.882 0.125 1 1580 159 159 LYS N N 125.955 0.057 1 1581 160 160 GLY H H 9.816 0.006 1 1582 160 160 GLY HA2 H 4.084 0.009 2 1583 160 160 GLY HA3 H 5.494 0.014 2 1584 160 160 GLY CA C 48.062 0.059 1 1585 160 160 GLY N N 115.176 0.019 1 1586 161 161 ILE H H 7.894 0.010 1 1587 161 161 ILE HA H 4.524 0.004 1 1588 161 161 ILE HB H 0.044 0.006 1 1589 161 161 ILE HD1 H -0.180 0.004 1 1590 161 161 ILE HG12 H 0.061 0.003 1 1591 161 161 ILE HG2 H -0.141 0.005 1 1592 161 161 ILE CA C 58.740 0.087 1 1593 161 161 ILE CB C 41.576 0.074 1 1594 161 161 ILE CD1 C 13.543 0.065 1 1595 161 161 ILE CG1 C 28.737 0.108 1 1596 161 161 ILE CG2 C 15.325 0.089 1 1597 161 161 ILE N N 117.867 0.044 1 1598 162 162 MET H H 8.249 0.008 1 1599 162 162 MET HA H 5.233 0.006 1 1600 162 162 MET HB2 H 2.220 0.002 1 1601 162 162 MET HB3 H 2.016 0.001 1 1602 162 162 MET HE H 2.175 0.000 1 1603 162 162 MET HG2 H 1.976 0.000 2 1604 162 162 MET HG3 H 3.585 0.004 2 1605 162 162 MET CA C 53.591 0.036 1 1606 162 162 MET CB C 36.887 0.156 1 1607 162 162 MET CG C 32.057 0.035 1 1608 162 162 MET N N 124.708 0.037 1 1609 163 163 THR H H 8.474 0.005 1 1610 163 163 THR HA H 4.727 0.008 1 1611 163 163 THR HB H 4.740 0.010 1 1612 163 163 THR HG2 H 1.228 0.003 1 1613 163 163 THR CA C 61.326 0.067 1 1614 163 163 THR CB C 70.113 0.086 1 1615 163 163 THR N N 115.291 0.041 1 1616 164 164 SER H H 7.903 0.005 1 1617 164 164 SER HA H 4.577 0.033 1 1618 164 164 SER HB2 H 4.168 0.023 1 1619 164 164 SER HB3 H 4.168 0.023 1 1620 164 164 SER CA C 59.288 0.120 1 1621 164 164 SER CB C 65.904 0.073 1 1622 164 164 SER N N 109.610 0.035 1 1623 165 165 ALA H H 7.078 0.006 1 1624 165 165 ALA HA H 4.279 0.003 1 1625 165 165 ALA HB H 1.419 0.005 1 1626 165 165 ALA CA C 51.181 0.050 1 1627 165 165 ALA CB C 21.339 0.112 1 1628 165 165 ALA N N 125.252 0.045 1 1629 166 166 GLY H H 8.133 0.010 1 1630 166 166 GLY HA2 H 3.633 0.005 2 1631 166 166 GLY HA3 H 4.796 0.004 2 1632 166 166 GLY CA C 47.143 0.140 1 1633 166 166 GLY N N 104.077 0.041 1 1634 167 167 GLU H H 6.729 0.006 1 1635 167 167 GLU HA H 4.717 0.008 1 1636 167 167 GLU HB2 H 1.974 0.005 2 1637 167 167 GLU HB3 H 2.082 0.000 2 1638 167 167 GLU HG2 H 2.360 0.005 1 1639 167 167 GLU HG3 H 2.360 0.005 1 1640 167 167 GLU CA C 54.124 0.096 1 1641 167 167 GLU CB C 27.733 0.024 1 1642 167 167 GLU CG C 35.098 0.043 1 1643 167 167 GLU N N 115.953 0.037 1 1644 168 168 ALA H H 8.563 0.006 1 1645 168 168 ALA HA H 4.058 0.004 1 1646 168 168 ALA HB H 1.335 0.005 1 1647 168 168 ALA CA C 52.197 0.081 1 1648 168 168 ALA CB C 21.069 0.153 1 1649 168 168 ALA N N 126.785 0.040 1 1650 169 169 LYS H H 7.939 0.008 1 1651 169 169 LYS HA H 5.013 0.007 1 1652 169 169 LYS HB2 H 0.926 0.003 1 1653 169 169 LYS HB3 H 1.104 0.013 1 1654 169 169 LYS HD2 H 0.666 0.008 2 1655 169 169 LYS HD3 H 1.434 0.006 2 1656 169 169 LYS HE2 H 2.138 0.004 2 1657 169 169 LYS HE3 H 2.475 0.004 2 1658 169 169 LYS HG2 H 0.980 0.009 2 1659 169 169 LYS HG3 H 1.114 0.003 2 1660 169 169 LYS CA C 54.684 0.104 1 1661 169 169 LYS CB C 36.134 0.097 1 1662 169 169 LYS CD C 28.628 0.115 1 1663 169 169 LYS CE C 40.781 0.101 1 1664 169 169 LYS CG C 24.633 0.159 1 1665 169 169 LYS N N 116.605 0.067 1 1666 170 170 MET H H 8.533 0.005 1 1667 170 170 MET HA H 5.250 0.007 1 1668 170 170 MET HB2 H 1.524 0.004 1 1669 170 170 MET HB3 H 1.915 0.006 1 1670 170 170 MET HE H 2.200 0.001 1 1671 170 170 MET HG2 H 1.881 0.008 1 1672 170 170 MET HG3 H 1.881 0.008 1 1673 170 170 MET CA C 54.380 0.042 1 1674 170 170 MET CB C 38.670 0.132 1 1675 170 170 MET CG C 31.355 0.081 1 1676 170 170 MET N N 121.633 0.047 1 1677 171 171 GLN H H 8.457 0.005 1 1678 171 171 GLN HA H 5.427 0.005 1 1679 171 171 GLN HB2 H 1.832 0.007 1 1680 171 171 GLN HB3 H 1.832 0.007 1 1681 171 171 GLN HG2 H 2.051 0.008 2 1682 171 171 GLN HG3 H 2.252 0.010 2 1683 171 171 GLN CA C 54.164 0.045 1 1684 171 171 GLN CB C 32.105 0.115 1 1685 171 171 GLN CG C 33.963 0.179 1 1686 171 171 GLN N N 127.363 0.050 1 1687 172 172 ILE H H 8.686 0.005 1 1688 172 172 ILE HA H 5.302 0.007 1 1689 172 172 ILE HB H 1.894 0.006 1 1690 172 172 ILE HD1 H 0.924 0.003 1 1691 172 172 ILE HG12 H 1.397 0.003 1 1692 172 172 ILE HG13 H 1.133 0.004 1 1693 172 172 ILE HG2 H 1.170 0.005 1 1694 172 172 ILE CA C 59.386 0.103 1 1695 172 172 ILE CB C 43.248 0.058 1 1696 172 172 ILE CD1 C 14.200 0.128 1 1697 172 172 ILE CG1 C 27.800 0.083 1 1698 172 172 ILE CG2 C 19.432 0.137 1 1699 172 172 ILE N N 123.644 0.049 1 1700 173 173 LYS H H 9.879 0.007 1 1701 173 173 LYS HA H 5.280 0.015 1 1702 173 173 LYS HB2 H 1.975 0.003 1 1703 173 173 LYS HB3 H 2.054 0.002 1 1704 173 173 LYS HD2 H 1.677 0.017 1 1705 173 173 LYS HD3 H 1.677 0.017 1 1706 173 173 LYS HE2 H 2.889 0.004 2 1707 173 173 LYS HE3 H 2.889 0.004 2 1708 173 173 LYS HG2 H 1.240 0.003 2 1709 173 173 LYS HG3 H 1.430 0.006 2 1710 173 173 LYS CA C 55.943 0.036 1 1711 173 173 LYS CB C 35.736 0.092 1 1712 173 173 LYS CD C 29.212 0.129 1 1713 173 173 LYS CE C 41.673 0.080 1 1714 173 173 LYS CG C 25.000 0.079 1 1715 173 173 LYS N N 128.889 0.037 1 1716 174 174 ILE H H 8.821 0.009 1 1717 174 174 ILE HA H 5.344 0.007 1 1718 174 174 ILE HB H 2.666 0.004 1 1719 174 174 ILE HD1 H 0.908 0.006 1 1720 174 174 ILE HG12 H 1.720 0.002 2 1721 174 174 ILE HG13 H 1.812 0.005 2 1722 174 174 ILE HG2 H 1.088 0.007 1 1723 174 174 ILE CA C 57.441 0.112 1 1724 174 174 ILE CB C 37.106 0.116 1 1725 174 174 ILE CD1 C 11.484 0.074 1 1726 174 174 ILE CG1 C 26.603 0.057 1 1727 174 174 ILE CG2 C 17.753 0.096 1 1728 174 174 ILE N N 129.252 0.034 1 1729 175 175 SER H H 9.184 0.004 1 1730 175 175 SER HA H 4.944 0.005 1 1731 175 175 SER HB2 H 3.604 0.002 2 1732 175 175 SER HB3 H 4.046 0.000 2 1733 175 175 SER CA C 57.034 0.096 1 1734 175 175 SER CB C 67.303 0.038 1 1735 175 175 SER N N 121.074 0.046 1 1736 176 176 ARG H H 7.715 0.004 1 1737 176 176 ARG HA H 4.764 0.006 1 1738 176 176 ARG HB2 H 1.829 0.004 2 1739 176 176 ARG HB3 H 1.963 0.004 2 1740 176 176 ARG HD2 H 3.252 0.003 1 1741 176 176 ARG HD3 H 3.252 0.003 1 1742 176 176 ARG HG2 H 1.691 0.005 2 1743 176 176 ARG HG3 H 1.739 0.001 2 1744 176 176 ARG CA C 57.501 0.070 1 1745 176 176 ARG CB C 31.509 0.087 1 1746 176 176 ARG CD C 43.766 0.046 1 1747 176 176 ARG CG C 27.693 0.013 1 1748 176 176 ARG N N 124.604 0.025 1 stop_ save_