data_19217 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SmTSP2EC2 ; _BMRB_accession_number 19217 _BMRB_flat_file_name bmr19217.str _Entry_type original _Submission_date 2013-05-02 _Accession_date 2013-05-02 _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 Mulvenna Jason . . 2 Jia Xinying . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "13C chemical shifts" 274 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2014-01-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure, Membrane Interactions, and Protein Binding Partners of the Tetraspanin Sm-TSP-2, a Vaccine Antigen from the Human Blood Fluke Schistosoma mansoni.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24429291 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jia Xinying . . 2 Schulte Leigh . . 3 Loukas Alex . . 4 Pickering Darren . . 5 Pearson Mark . . 6 Mobli Mehdi . . 7 Jones Alun . . 8 Rosengren Karl J. . 9 Daly Norelle L. . 10 Gobert Geoffrey N. . 11 Jones Malcolm K. . 12 Craik David J. . 13 Mulvenna Jason . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7151 _Page_last 7163 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SmTSP2EC2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SmTSP2EC2 $SmTSP2EC2 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_SmTSP2EC2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SmTSP2EC2 _Molecular_mass 9091.423 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSNEKPKVKKHITSALKKLV DKYRNDEHVRKVFDEIQQKL HCCGADSPKDYGENPPTSCS KDGVQFTEGCIKKVSDLSKA H ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASN 4 GLU 5 LYS 6 PRO 7 LYS 8 VAL 9 LYS 10 LYS 11 HIS 12 ILE 13 THR 14 SER 15 ALA 16 LEU 17 LYS 18 LYS 19 LEU 20 VAL 21 ASP 22 LYS 23 TYR 24 ARG 25 ASN 26 ASP 27 GLU 28 HIS 29 VAL 30 ARG 31 LYS 32 VAL 33 PHE 34 ASP 35 GLU 36 ILE 37 GLN 38 GLN 39 LYS 40 LEU 41 HIS 42 CYS 43 CYS 44 GLY 45 ALA 46 ASP 47 SER 48 PRO 49 LYS 50 ASP 51 TYR 52 GLY 53 GLU 54 ASN 55 PRO 56 PRO 57 THR 58 SER 59 CYS 60 SER 61 LYS 62 ASP 63 GLY 64 VAL 65 GLN 66 PHE 67 THR 68 GLU 69 GLY 70 CYS 71 ILE 72 LYS 73 LYS 74 VAL 75 SER 76 ASP 77 LEU 78 SER 79 LYS 80 ALA 81 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 2M7Z Smtsp2ec2 100.00 81 100.00 100.00 4.92e-51 GB AAN17276 "CD63-like protein Sm-TSP-2 [Schistosoma mansoni]" 96.30 239 100.00 100.00 2.09e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SmTSP2EC2 Flatworm 6183 Eukaryota Metazoa Schistosoma mansoni 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 $SmTSP2EC2 'recombinant technology' . Escherichia coli BL21(DE3) pLICMBP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SmTSP2EC2 1.4 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection 'peak picking' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_4D_HCC(CO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_2D_(H)CB-(CGCCTOCSY)-Har_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB-(CGCCTOCSY)-Har' _Sample_label $sample_1 save_ save_Tyr-selective_2D_(H)CB-(CGCCTOCSY)-Har_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'Tyr-selective 2D (H)CB-(CGCCTOCSY)-Har' _Sample_label $sample_1 save_ save_Phe-selective_2D_(H)CB-(CGCCTOCSY)-Har_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'Phe-selective 2D (H)CB-(CGCCTOCSY)-Har' _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 pH 5.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D HN(CA)CO' '4D HCC(CO)NH-TOCSY' '2D (H)CB-(CGCCTOCSY)-Har' 'Tyr-selective 2D (H)CB-(CGCCTOCSY)-Har' 'Phe-selective 2D (H)CB-(CGCCTOCSY)-Har' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SmTSP2EC2 _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 GLY HA2 H 3.898 0.000 . 2 1 1 GLY HA3 H 3.898 0.000 . 3 1 1 GLY CA C 43.407 0.000 . 4 2 2 SER H H 8.716 0.000 . 5 2 2 SER HA H 4.496 0.000 . 6 2 2 SER HB2 H 3.849 0.000 . 7 2 2 SER HB3 H 3.892 0.000 . 8 2 2 SER CA C 58.438 0.000 . 9 2 2 SER CB C 63.859 0.004 . 10 2 2 SER N N 115.654 0.000 . 11 3 3 ASN H H 8.703 0.000 . 12 3 3 ASN HA H 4.728 0.000 . 13 3 3 ASN HB2 H 2.743 0.000 . 14 3 3 ASN HB3 H 2.839 0.000 . 15 3 3 ASN HD21 H 7.594 0.000 . 16 3 3 ASN HD22 H 6.924 0.000 . 17 3 3 ASN CA C 53.319 0.000 . 18 3 3 ASN CB C 38.647 0.000 . 19 3 3 ASN N N 120.885 0.000 . 20 3 3 ASN ND2 N 112.958 0.001 . 21 4 4 GLU H H 8.261 0.000 . 22 4 4 GLU HA H 4.272 0.000 . 23 4 4 GLU HB2 H 1.902 0.000 . 24 4 4 GLU HB3 H 1.999 0.000 . 25 4 4 GLU HG2 H 2.231 0.000 . 26 4 4 GLU HG3 H 2.231 0.000 . 27 4 4 GLU CA C 56.434 0.000 . 28 4 4 GLU CB C 30.469 0.009 . 29 4 4 GLU CG C 36.097 0.000 . 30 4 4 GLU N N 120.920 0.000 . 31 5 5 LYS H H 8.452 0.000 . 32 5 5 LYS HA H 4.548 0.000 . 33 5 5 LYS HB2 H 1.826 0.000 . 34 5 5 LYS HB3 H 1.734 0.000 . 35 5 5 LYS HG2 H 1.468 0.000 . 36 5 5 LYS HG3 H 1.468 0.000 . 37 5 5 LYS HD2 H 1.687 0.000 . 38 5 5 LYS HD3 H 1.687 0.000 . 39 5 5 LYS HE2 H 2.999 0.000 . 40 5 5 LYS HE3 H 2.999 0.000 . 41 5 5 LYS CA C 54.630 0.000 . 42 5 5 LYS CB C 32.094 0.000 . 43 5 5 LYS CG C 24.905 0.000 . 44 5 5 LYS CD C 29.146 0.000 . 45 5 5 LYS CE C 42.200 0.000 . 46 5 5 LYS N N 124.113 0.000 . 47 6 6 PRO HA H 4.382 0.000 . 48 6 6 PRO HB2 H 2.297 0.000 . 49 6 6 PRO HB3 H 1.845 0.000 . 50 6 6 PRO HG2 H 1.999 0.000 . 51 6 6 PRO HG3 H 2.026 0.000 . 52 6 6 PRO HD2 H 3.819 0.000 . 53 6 6 PRO HD3 H 3.623 0.000 . 54 6 6 PRO CA C 63.366 0.000 . 55 6 6 PRO CB C 32.133 0.000 . 56 6 6 PRO CG C 27.459 0.006 . 57 6 6 PRO CD C 50.665 0.002 . 58 7 7 LYS H H 8.449 0.000 . 59 7 7 LYS HA H 4.282 0.000 . 60 7 7 LYS HB2 H 1.743 0.000 . 61 7 7 LYS HB3 H 1.802 0.000 . 62 7 7 LYS HG2 H 1.418 0.000 . 63 7 7 LYS HG3 H 1.512 0.000 . 64 7 7 LYS HD2 H 1.680 0.000 . 65 7 7 LYS HD3 H 1.680 0.000 . 66 7 7 LYS HE2 H 3.008 0.000 . 67 7 7 LYS HE3 H 3.008 0.000 . 68 7 7 LYS CA C 56.580 0.000 . 69 7 7 LYS CB C 32.989 0.000 . 70 7 7 LYS CG C 24.959 0.005 . 71 7 7 LYS CD C 29.144 0.000 . 72 7 7 LYS CE C 42.258 0.000 . 73 7 7 LYS N N 121.721 0.000 . 74 8 8 VAL H H 8.062 0.000 . 75 8 8 VAL HA H 4.030 0.000 . 76 8 8 VAL HB H 2.018 0.000 . 77 8 8 VAL HG1 H 0.936 0.000 . 78 8 8 VAL HG2 H 0.936 0.000 . 79 8 8 VAL CA C 62.751 0.000 . 80 8 8 VAL CB C 32.778 0.000 . 81 8 8 VAL CG1 C 20.993 0.000 . 82 8 8 VAL CG2 C 20.993 0.000 . 83 8 8 VAL N N 121.294 0.000 . 84 9 9 LYS H H 8.429 0.000 . 85 9 9 LYS HA H 4.201 0.000 . 86 9 9 LYS HB2 H 1.719 0.000 . 87 9 9 LYS HB3 H 1.801 0.000 . 88 9 9 LYS HG2 H 1.439 0.000 . 89 9 9 LYS HG3 H 1.369 0.000 . 90 9 9 LYS HD2 H 1.710 0.000 . 91 9 9 LYS HD3 H 1.710 0.000 . 92 9 9 LYS HE2 H 2.971 0.000 . 93 9 9 LYS HE3 H 2.971 0.000 . 94 9 9 LYS CA C 57.275 0.000 . 95 9 9 LYS CB C 32.882 0.002 . 96 9 9 LYS CG C 24.937 0.005 . 97 9 9 LYS CD C 29.134 0.000 . 98 9 9 LYS CE C 42.120 0.000 . 99 9 9 LYS N N 125.108 0.000 . 100 10 10 LYS H H 8.322 0.000 . 101 10 10 LYS HA H 4.200 0.000 . 102 10 10 LYS HB2 H 1.761 0.000 . 103 10 10 LYS HB3 H 1.761 0.000 . 104 10 10 LYS HG2 H 1.432 0.000 . 105 10 10 LYS HG3 H 1.354 0.000 . 106 10 10 LYS HD2 H 1.660 0.000 . 107 10 10 LYS HD3 H 1.660 0.000 . 108 10 10 LYS HE2 H 2.959 0.000 . 109 10 10 LYS HE3 H 2.959 0.000 . 110 10 10 LYS CA C 57.424 0.000 . 111 10 10 LYS CB C 32.908 0.000 . 112 10 10 LYS CG C 24.939 0.003 . 113 10 10 LYS CD C 29.119 0.000 . 114 10 10 LYS CE C 42.091 0.000 . 115 10 10 LYS N N 122.428 0.000 . 116 11 11 HIS H H 8.402 0.000 . 117 11 11 HIS HA H 4.611 0.000 . 118 11 11 HIS HB2 H 3.190 0.000 . 119 11 11 HIS HB3 H 3.190 0.000 . 120 11 11 HIS HD2 H 7.127 0.000 . 121 11 11 HIS CA C 56.994 0.000 . 122 11 11 HIS CB C 29.609 0.000 . 123 11 11 HIS CD2 C 119.674 0.000 . 124 11 11 HIS N N 119.909 0.000 . 125 12 12 ILE H H 8.152 0.000 . 126 12 12 ILE HA H 3.859 0.000 . 127 12 12 ILE HB H 1.860 0.000 . 128 12 12 ILE HG12 H 1.043 0.000 . 129 12 12 ILE HG13 H 1.500 0.000 . 130 12 12 ILE HG2 H 0.850 0.000 . 131 12 12 ILE HD1 H 0.819 0.000 . 132 12 12 ILE CA C 63.365 0.000 . 133 12 12 ILE CB C 38.355 0.000 . 134 12 12 ILE CG1 C 28.236 0.005 . 135 12 12 ILE CG2 C 17.904 0.000 . 136 12 12 ILE CD1 C 13.286 0.000 . 137 12 12 ILE N N 121.819 0.000 . 138 13 13 THR H H 8.095 0.000 . 139 13 13 THR HA H 3.933 0.000 . 140 13 13 THR HB H 4.185 0.000 . 141 13 13 THR HG2 H 1.222 0.000 . 142 13 13 THR CA C 64.847 0.000 . 143 13 13 THR CB C 68.899 0.000 . 144 13 13 THR CG2 C 21.845 0.000 . 145 13 13 THR N N 116.420 0.000 . 146 14 14 SER H H 8.111 0.000 . 147 14 14 SER HA H 4.230 0.000 . 148 14 14 SER HB2 H 3.964 0.000 . 149 14 14 SER HB3 H 3.853 0.000 . 150 14 14 SER CA C 60.111 0.000 . 151 14 14 SER CB C 63.317 0.000 . 152 14 14 SER N N 116.367 0.000 . 153 15 15 ALA H H 8.248 0.000 . 154 15 15 ALA HA H 4.130 0.000 . 155 15 15 ALA HB H 1.416 0.000 . 156 15 15 ALA CA C 54.838 0.000 . 157 15 15 ALA CB C 18.765 0.000 . 158 15 15 ALA N N 124.756 0.000 . 159 16 16 LEU H H 8.188 0.000 . 160 16 16 LEU HA H 4.039 0.000 . 161 16 16 LEU HB2 H 1.320 0.000 . 162 16 16 LEU HB3 H 1.805 0.000 . 163 16 16 LEU HG H 1.830 0.000 . 164 16 16 LEU HD1 H 0.657 0.000 . 165 16 16 LEU HD2 H 0.714 0.000 . 166 16 16 LEU CA C 57.875 0.000 . 167 16 16 LEU CB C 41.392 0.011 . 168 16 16 LEU CG C 27.553 0.000 . 169 16 16 LEU CD1 C 23.328 0.000 . 170 16 16 LEU CD2 C 25.744 0.000 . 171 16 16 LEU N N 116.067 0.000 . 172 17 17 LYS H H 7.870 0.000 . 173 17 17 LYS HA H 3.829 0.000 . 174 17 17 LYS HB2 H 1.774 0.000 . 175 17 17 LYS HB3 H 1.924 0.000 . 176 17 17 LYS HG2 H 1.436 0.000 . 177 17 17 LYS HG3 H 1.436 0.000 . 178 17 17 LYS HD2 H 1.544 0.000 . 179 17 17 LYS HD3 H 1.694 0.000 . 180 17 17 LYS HE2 H 2.933 0.000 . 181 17 17 LYS HE3 H 2.933 0.000 . 182 17 17 LYS CA C 58.926 0.000 . 183 17 17 LYS CB C 31.963 0.004 . 184 17 17 LYS CG C 25.050 0.000 . 185 17 17 LYS CD C 28.672 0.004 . 186 17 17 LYS CE C 42.084 0.000 . 187 17 17 LYS N N 119.021 0.000 . 188 18 18 LYS H H 7.598 0.000 . 189 18 18 LYS HA H 4.111 0.000 . 190 18 18 LYS HB2 H 1.879 0.000 . 191 18 18 LYS HB3 H 1.879 0.000 . 192 18 18 LYS HG2 H 1.437 0.000 . 193 18 18 LYS HG3 H 1.437 0.000 . 194 18 18 LYS HD2 H 1.689 0.000 . 195 18 18 LYS HD3 H 1.689 0.000 . 196 18 18 LYS HE2 H 2.941 0.000 . 197 18 18 LYS HE3 H 2.941 0.000 . 198 18 18 LYS CA C 58.704 0.000 . 199 18 18 LYS CB C 32.220 0.000 . 200 18 18 LYS CG C 25.068 0.000 . 201 18 18 LYS CD C 29.144 0.000 . 202 18 18 LYS CE C 42.223 0.000 . 203 18 18 LYS N N 117.677 0.000 . 204 19 19 LEU H H 7.594 0.000 . 205 19 19 LEU HA H 4.075 0.000 . 206 19 19 LEU HB2 H 1.361 0.000 . 207 19 19 LEU HB3 H 1.800 0.000 . 208 19 19 LEU HG H 1.877 0.000 . 209 19 19 LEU HD1 H 0.793 0.000 . 210 19 19 LEU HD2 H 0.816 0.000 . 211 19 19 LEU CA C 57.521 0.000 . 212 19 19 LEU CB C 41.955 0.012 . 213 19 19 LEU CG C 26.652 0.000 . 214 19 19 LEU CD1 C 25.518 0.000 . 215 19 19 LEU CD2 C 23.550 0.000 . 216 19 19 LEU N N 117.430 0.000 . 217 20 20 VAL H H 7.662 0.000 . 218 20 20 VAL HA H 3.363 0.000 . 219 20 20 VAL HB H 1.878 0.000 . 220 20 20 VAL HG1 H 0.740 0.000 . 221 20 20 VAL HG2 H 0.428 0.000 . 222 20 20 VAL CA C 66.046 0.000 . 223 20 20 VAL CB C 31.156 0.000 . 224 20 20 VAL CG1 C 20.469 0.000 . 225 20 20 VAL CG2 C 23.231 0.000 . 226 20 20 VAL N N 118.252 0.000 . 227 21 21 ASP H H 7.645 0.000 . 228 21 21 ASP HA H 4.470 0.000 . 229 21 21 ASP HB2 H 2.703 0.000 . 230 21 21 ASP HB3 H 2.759 0.000 . 231 21 21 ASP CA C 56.646 0.000 . 232 21 21 ASP CB C 40.915 0.000 . 233 21 21 ASP N N 119.557 0.000 . 234 22 22 LYS H H 7.782 0.000 . 235 22 22 LYS HA H 4.555 0.000 . 236 22 22 LYS HB2 H 1.944 0.000 . 237 22 22 LYS HB3 H 2.125 0.000 . 238 22 22 LYS HG2 H 1.571 0.000 . 239 22 22 LYS HG3 H 1.668 0.000 . 240 22 22 LYS HD2 H 1.714 0.000 . 241 22 22 LYS HD3 H 1.714 0.000 . 242 22 22 LYS HE2 H 3.008 0.000 . 243 22 22 LYS HE3 H 3.008 0.000 . 244 22 22 LYS CA C 56.271 0.000 . 245 22 22 LYS CB C 33.805 0.001 . 246 22 22 LYS CG C 25.278 0.002 . 247 22 22 LYS CD C 29.149 0.004 . 248 22 22 LYS CE C 42.273 0.000 . 249 22 22 LYS N N 117.493 0.000 . 250 23 23 TYR H H 7.738 0.000 . 251 23 23 TYR HA H 3.699 0.000 . 252 23 23 TYR HB2 H 3.214 0.000 . 253 23 23 TYR HB3 H 3.214 0.000 . 254 23 23 TYR HD1 H 6.912 0.000 . 255 23 23 TYR HD2 H 6.912 0.000 . 256 23 23 TYR HE1 H 6.866 0.000 . 257 23 23 TYR HE2 H 6.866 0.000 . 258 23 23 TYR CA C 63.376 0.000 . 259 23 23 TYR CB C 40.332 0.000 . 260 23 23 TYR CD1 C 133.220 0.000 . 261 23 23 TYR CD2 C 133.220 0.000 . 262 23 23 TYR CE1 C 118.061 0.000 . 263 23 23 TYR CE2 C 118.061 0.000 . 264 23 23 TYR N N 121.877 0.000 . 265 24 24 ARG H H 8.577 0.000 . 266 24 24 ARG HA H 4.142 0.000 . 267 24 24 ARG HB2 H 1.963 0.000 . 268 24 24 ARG HB3 H 1.963 0.000 . 269 24 24 ARG HG2 H 1.883 0.000 . 270 24 24 ARG HG3 H 1.968 0.000 . 271 24 24 ARG HD2 H 3.313 0.000 . 272 24 24 ARG HD3 H 3.363 0.000 . 273 24 24 ARG HE H 7.562 0.000 . 274 24 24 ARG CA C 57.874 0.000 . 275 24 24 ARG CB C 29.799 0.000 . 276 24 24 ARG CG C 27.821 0.002 . 277 24 24 ARG CD C 43.392 0.001 . 278 24 24 ARG N N 111.739 0.000 . 279 25 25 ASN H H 7.711 0.000 . 280 25 25 ASN HA H 5.020 0.000 . 281 25 25 ASN HB2 H 2.687 0.000 . 282 25 25 ASN HB3 H 2.904 0.000 . 283 25 25 ASN HD21 H 6.889 0.000 . 284 25 25 ASN HD22 H 7.617 0.000 . 285 25 25 ASN CA C 53.315 0.000 . 286 25 25 ASN CB C 40.874 0.000 . 287 25 25 ASN N N 113.359 0.000 . 288 25 25 ASN ND2 N 112.222 0.002 . 289 26 26 ASP H H 7.424 0.000 . 290 26 26 ASP HA H 4.931 0.000 . 291 26 26 ASP HB2 H 2.449 0.000 . 292 26 26 ASP HB3 H 2.898 0.000 . 293 26 26 ASP CA C 53.596 0.000 . 294 26 26 ASP CB C 43.635 0.004 . 295 26 26 ASP N N 120.181 0.000 . 296 27 27 GLU H H 9.073 0.000 . 297 27 27 GLU HA H 3.802 0.000 . 298 27 27 GLU HB2 H 2.039 0.000 . 299 27 27 GLU HB3 H 1.945 0.000 . 300 27 27 GLU HG2 H 2.119 0.000 . 301 27 27 GLU HG3 H 2.149 0.000 . 302 27 27 GLU CA C 59.190 0.000 . 303 27 27 GLU CB C 29.759 0.008 . 304 27 27 GLU CG C 35.623 0.006 . 305 27 27 GLU N N 126.678 0.000 . 306 28 28 HIS H H 8.585 0.000 . 307 28 28 HIS HA H 4.411 0.000 . 308 28 28 HIS HB3 H 3.404 0.016 . 309 28 28 HIS HD2 H 7.355 0.000 . 310 28 28 HIS CA C 58.777 0.000 . 311 28 28 HIS CB C 27.817 0.002 . 312 28 28 HIS CD2 C 119.956 0.000 . 313 28 28 HIS N N 118.927 0.000 . 314 29 29 VAL H H 7.811 0.000 . 315 29 29 VAL HA H 3.440 0.000 . 316 29 29 VAL HB H 2.231 0.000 . 317 29 29 VAL HG1 H 1.085 0.000 . 318 29 29 VAL HG2 H 1.026 0.000 . 319 29 29 VAL CA C 66.677 0.000 . 320 29 29 VAL CB C 31.504 0.000 . 321 29 29 VAL CG1 C 22.376 0.000 . 322 29 29 VAL CG2 C 23.284 0.000 . 323 29 29 VAL N N 120.860 0.000 . 324 30 30 ARG H H 7.919 0.000 . 325 30 30 ARG HA H 3.876 0.000 . 326 30 30 ARG HB2 H 1.464 0.000 . 327 30 30 ARG HB3 H 1.818 0.000 . 328 30 30 ARG HG2 H -0.011 0.000 . 329 30 30 ARG HG3 H 1.386 0.000 . 330 30 30 ARG HD2 H 2.944 0.000 . 331 30 30 ARG HD3 H 2.944 0.000 . 332 30 30 ARG HE H 7.399 0.000 . 333 30 30 ARG CA C 60.274 0.000 . 334 30 30 ARG CB C 30.055 0.003 . 335 30 30 ARG CG C 27.240 0.010 . 336 30 30 ARG CD C 42.103 0.000 . 337 30 30 ARG N N 119.042 0.000 . 338 31 31 LYS H H 7.583 0.000 . 339 31 31 LYS HA H 4.126 0.000 . 340 31 31 LYS HB2 H 1.978 0.000 . 341 31 31 LYS HB3 H 1.978 0.000 . 342 31 31 LYS HG2 H 1.633 0.000 . 343 31 31 LYS HG3 H 1.510 0.000 . 344 31 31 LYS HD2 H 1.740 0.000 . 345 31 31 LYS HD3 H 1.740 0.000 . 346 31 31 LYS HE2 H 3.002 0.000 . 347 31 31 LYS HE3 H 3.002 0.000 . 348 31 31 LYS CA C 59.585 0.000 . 349 31 31 LYS CB C 32.463 0.000 . 350 31 31 LYS CG C 25.162 0.004 . 351 31 31 LYS CD C 29.238 0.000 . 352 31 31 LYS CE C 42.211 0.000 . 353 31 31 LYS N N 116.630 0.000 . 354 32 32 VAL H H 7.576 0.000 . 355 32 32 VAL HA H 3.785 0.000 . 356 32 32 VAL HB H 2.166 0.000 . 357 32 32 VAL HG1 H 0.966 0.000 . 358 32 32 VAL HG2 H 0.845 0.000 . 359 32 32 VAL CA C 66.099 0.000 . 360 32 32 VAL CB C 32.270 0.000 . 361 32 32 VAL CG1 C 22.606 0.000 . 362 32 32 VAL CG2 C 20.856 0.000 . 363 32 32 VAL N N 118.507 0.000 . 364 33 33 PHE H H 9.246 0.000 . 365 33 33 PHE HA H 4.276 0.000 . 366 33 33 PHE HB2 H 3.249 0.000 . 367 33 33 PHE HB3 H 3.281 0.000 . 368 33 33 PHE HD1 H 7.231 0.000 . 369 33 33 PHE HD2 H 7.231 0.000 . 370 33 33 PHE HE1 H 7.054 0.000 . 371 33 33 PHE HE2 H 7.054 0.000 . 372 33 33 PHE HZ H 6.832 0.000 . 373 33 33 PHE CA C 61.515 0.000 . 374 33 33 PHE CB C 39.353 0.000 . 375 33 33 PHE CD1 C 130.885 0.000 . 376 33 33 PHE CD2 C 130.885 0.000 . 377 33 33 PHE CE1 C 130.993 0.000 . 378 33 33 PHE CE2 C 130.993 0.000 . 379 33 33 PHE CZ C 128.330 0.000 . 380 33 33 PHE N N 120.874 0.000 . 381 34 34 ASP H H 9.507 0.000 . 382 34 34 ASP HA H 4.528 0.000 . 383 34 34 ASP HB2 H 2.804 0.000 . 384 34 34 ASP HB3 H 3.041 0.000 . 385 34 34 ASP CA C 58.608 0.000 . 386 34 34 ASP CB C 39.921 0.001 . 387 34 34 ASP N N 119.331 0.000 . 388 35 35 GLU H H 7.334 0.000 . 389 35 35 GLU HA H 4.201 0.000 . 390 35 35 GLU HB2 H 2.151 0.000 . 391 35 35 GLU HB3 H 2.224 0.000 . 392 35 35 GLU HG2 H 2.458 0.000 . 393 35 35 GLU HG3 H 2.249 0.000 . 394 35 35 GLU CA C 59.722 0.000 . 395 35 35 GLU CB C 29.559 0.006 . 396 35 35 GLU CG C 36.439 0.008 . 397 35 35 GLU N N 118.378 0.000 . 398 36 36 ILE H H 8.054 0.000 . 399 36 36 ILE HA H 3.443 0.000 . 400 36 36 ILE HB H 1.792 0.000 . 401 36 36 ILE HG12 H 1.939 0.000 . 402 36 36 ILE HG13 H 0.861 0.000 . 403 36 36 ILE HG2 H 0.713 0.000 . 404 36 36 ILE HD1 H 0.557 0.000 . 405 36 36 ILE CA C 66.761 0.000 . 406 36 36 ILE CB C 38.452 0.000 . 407 36 36 ILE CG1 C 29.524 0.009 . 408 36 36 ILE CG2 C 16.627 0.000 . 409 36 36 ILE CD1 C 13.748 0.000 . 410 36 36 ILE N N 119.241 0.000 . 411 37 37 GLN H H 8.517 0.000 . 412 37 37 GLN HA H 4.405 0.000 . 413 37 37 GLN HB2 H 2.806 0.000 . 414 37 37 GLN HB3 H 2.065 0.000 . 415 37 37 GLN HG2 H 2.766 0.000 . 416 37 37 GLN HG3 H 2.614 0.000 . 417 37 37 GLN HE21 H 5.245 0.000 . 418 37 37 GLN HE22 H 7.024 0.000 . 419 37 37 GLN CA C 60.016 0.000 . 420 37 37 GLN CB C 28.383 0.014 . 421 37 37 GLN CG C 38.506 0.002 . 422 37 37 GLN N N 117.541 0.000 . 423 37 37 GLN NE2 N 108.877 0.002 . 424 38 38 GLN H H 8.023 0.000 . 425 38 38 GLN HA H 4.244 0.000 . 426 38 38 GLN HB2 H 2.209 0.000 . 427 38 38 GLN HB3 H 2.357 0.000 . 428 38 38 GLN HG2 H 2.571 0.000 . 429 38 38 GLN HG3 H 2.760 0.000 . 430 38 38 GLN HE21 H 8.195 0.000 . 431 38 38 GLN HE22 H 6.962 0.000 . 432 38 38 GLN CA C 58.522 0.000 . 433 38 38 GLN CB C 30.195 0.002 . 434 38 38 GLN CG C 35.636 0.000 . 435 38 38 GLN N N 113.900 0.000 . 436 38 38 GLN NE2 N 116.892 0.006 . 437 39 39 LYS H H 8.480 0.000 . 438 39 39 LYS HA H 4.156 0.000 . 439 39 39 LYS HB2 H 1.959 0.000 . 440 39 39 LYS HB3 H 1.712 0.000 . 441 39 39 LYS HG2 H 1.618 0.000 . 442 39 39 LYS HG3 H 1.469 0.000 . 443 39 39 LYS HD2 H 1.652 0.000 . 444 39 39 LYS HD3 H 1.652 0.000 . 445 39 39 LYS HE2 H 2.979 0.000 . 446 39 39 LYS HE3 H 2.979 0.000 . 447 39 39 LYS CA C 58.883 0.000 . 448 39 39 LYS CB C 32.919 0.002 . 449 39 39 LYS CG C 26.069 0.002 . 450 39 39 LYS CD C 29.156 0.000 . 451 39 39 LYS CE C 42.277 0.000 . 452 39 39 LYS N N 117.850 0.000 . 453 40 40 LEU H H 8.427 0.000 . 454 40 40 LEU HA H 4.183 0.000 . 455 40 40 LEU HB2 H 1.272 0.000 . 456 40 40 LEU HB3 H 1.945 0.000 . 457 40 40 LEU HG H 1.624 0.000 . 458 40 40 LEU HD1 H 0.724 0.000 . 459 40 40 LEU HD2 H 0.728 0.000 . 460 40 40 LEU CA C 54.230 0.000 . 461 40 40 LEU CB C 41.789 0.000 . 462 40 40 LEU CG C 27.258 0.000 . 463 40 40 LEU CD1 C 22.797 0.000 . 464 40 40 LEU CD2 C 26.484 0.000 . 465 40 40 LEU N N 114.726 0.000 . 466 41 41 HIS H H 7.466 0.000 . 467 41 41 HIS HA H 2.445 0.000 . 468 41 41 HIS HB2 H 2.265 0.000 . 469 41 41 HIS HB3 H 3.267 0.000 . 470 41 41 HIS HD2 H 7.052 0.000 . 471 41 41 HIS CA C 53.723 0.000 . 472 41 41 HIS CB C 25.218 0.014 . 473 41 41 HIS CD2 C 118.661 0.000 . 474 41 41 HIS N N 115.299 0.000 . 475 42 42 CYS H H 8.205 0.000 . 476 42 42 CYS HA H 5.064 0.000 . 477 42 42 CYS HB2 H 2.749 0.000 . 478 42 42 CYS HB3 H 2.860 0.000 . 479 42 42 CYS CA C 53.833 0.000 . 480 42 42 CYS CB C 47.778 0.007 . 481 42 42 CYS N N 116.999 0.000 . 482 43 43 CYS H H 9.131 0.000 . 483 43 43 CYS HA H 5.142 0.000 . 484 43 43 CYS HB2 H 2.789 0.000 . 485 43 43 CYS HB3 H 3.054 0.000 . 486 43 43 CYS CA C 54.441 0.000 . 487 43 43 CYS CB C 42.928 0.003 . 488 43 43 CYS N N 117.175 0.000 . 489 44 44 GLY H H 8.913 0.000 . 490 44 44 GLY HA2 H 3.176 0.000 . 491 44 44 GLY HA3 H 4.314 0.000 . 492 44 44 GLY CA C 43.550 0.020 . 493 44 44 GLY N N 113.879 0.000 . 494 45 45 ALA H H 9.057 0.000 . 495 45 45 ALA HA H 4.524 0.000 . 496 45 45 ALA HB H 1.322 0.000 . 497 45 45 ALA CA C 53.824 0.000 . 498 45 45 ALA CB C 18.722 0.000 . 499 45 45 ALA N N 122.305 0.000 . 500 46 46 ASP H H 9.741 0.000 . 501 46 46 ASP HA H 4.613 0.000 . 502 46 46 ASP HB2 H 2.853 0.000 . 503 46 46 ASP HB3 H 2.769 0.000 . 504 46 46 ASP CA C 57.097 0.000 . 505 46 46 ASP CB C 42.478 0.017 . 506 46 46 ASP N N 119.678 0.000 . 507 47 47 SER H H 7.798 0.000 . 508 47 47 SER HA H 4.654 0.000 . 509 47 47 SER HB2 H 4.297 0.000 . 510 47 47 SER HB3 H 4.297 0.000 . 511 47 47 SER CA C 57.626 0.000 . 512 47 47 SER CB C 64.037 0.000 . 513 47 47 SER N N 112.389 0.000 . 514 48 48 PRO HA H 4.145 0.000 . 515 48 48 PRO HB2 H 2.360 0.000 . 516 48 48 PRO HB3 H 1.949 0.000 . 517 48 48 PRO HG2 H 1.926 0.000 . 518 48 48 PRO HG3 H 2.159 0.000 . 519 48 48 PRO HD2 H 3.599 0.000 . 520 48 48 PRO HD3 H 3.895 0.000 . 521 48 48 PRO CA C 65.130 0.000 . 522 48 48 PRO CB C 32.347 0.002 . 523 48 48 PRO CG C 28.134 0.004 . 524 48 48 PRO CD C 51.063 0.012 . 525 49 49 LYS H H 8.151 0.000 . 526 49 49 LYS HA H 4.217 0.000 . 527 49 49 LYS HB2 H 1.689 0.000 . 528 49 49 LYS HB3 H 1.935 0.000 . 529 49 49 LYS HG2 H 1.439 0.000 . 530 49 49 LYS HG3 H 1.542 0.000 . 531 49 49 LYS HD2 H 1.659 0.000 . 532 49 49 LYS HD3 H 1.659 0.000 . 533 49 49 LYS HE2 H 2.974 0.000 . 534 49 49 LYS HE3 H 2.974 0.000 . 535 49 49 LYS CA C 57.299 0.000 . 536 49 49 LYS CB C 30.913 0.001 . 537 49 49 LYS CG C 25.072 0.004 . 538 49 49 LYS CD C 28.422 0.000 . 539 49 49 LYS CE C 42.180 0.000 . 540 49 49 LYS N N 115.074 0.000 . 541 50 50 ASP H H 8.149 0.000 . 542 50 50 ASP HA H 4.312 0.000 . 543 50 50 ASP HB2 H 2.517 0.000 . 544 50 50 ASP HB3 H 2.162 0.000 . 545 50 50 ASP CA C 57.249 0.000 . 546 50 50 ASP CB C 41.481 0.009 . 547 50 50 ASP N N 122.818 0.000 . 548 51 51 TYR H H 7.260 0.000 . 549 51 51 TYR HA H 4.376 0.000 . 550 51 51 TYR HB2 H 2.365 0.000 . 551 51 51 TYR HB3 H 3.174 0.000 . 552 51 51 TYR HD1 H 7.021 0.000 . 553 51 51 TYR HD2 H 7.021 0.000 . 554 51 51 TYR CA C 58.836 0.000 . 555 51 51 TYR CB C 38.904 0.069 . 556 51 51 TYR CD1 C 132.246 0.000 . 557 51 51 TYR CD2 C 132.246 0.000 . 558 51 51 TYR N N 114.312 0.000 . 559 52 52 GLY H H 7.967 0.000 . 560 52 52 GLY HA2 H 4.148 0.000 . 561 52 52 GLY HA3 H 3.694 0.000 . 562 52 52 GLY CA C 45.839 0.008 . 563 52 52 GLY N N 109.793 0.000 . 564 53 53 GLU H H 8.788 0.000 . 565 53 53 GLU HA H 4.202 0.000 . 566 53 53 GLU HB2 H 1.894 0.000 . 567 53 53 GLU HB3 H 2.162 0.000 . 568 53 53 GLU HG2 H 2.269 0.000 . 569 53 53 GLU HG3 H 2.307 0.000 . 570 53 53 GLU CA C 57.105 0.000 . 571 53 53 GLU CB C 30.020 0.002 . 572 53 53 GLU CG C 36.028 0.002 . 573 53 53 GLU N N 123.571 0.000 . 574 54 54 ASN H H 7.853 0.000 . 575 54 54 ASN HA H 5.222 0.000 . 576 54 54 ASN HB2 H 2.676 0.000 . 577 54 54 ASN HB3 H 2.555 0.000 . 578 54 54 ASN HD21 H 6.898 0.000 . 579 54 54 ASN HD22 H 7.575 0.000 . 580 54 54 ASN CA C 50.964 0.000 . 581 54 54 ASN CB C 40.400 0.011 . 582 54 54 ASN N N 115.160 0.000 . 583 54 54 ASN ND2 N 113.459 0.007 . 584 55 55 PRO HA H 4.045 0.000 . 585 55 55 PRO HB2 H 1.689 0.000 . 586 55 55 PRO HB3 H 2.090 0.000 . 587 55 55 PRO HG2 H 1.899 0.000 . 588 55 55 PRO HG3 H 1.925 0.000 . 589 55 55 PRO HD2 H 3.525 0.000 . 590 55 55 PRO HD3 H 3.598 0.000 . 591 55 55 PRO CA C 61.288 0.000 . 592 55 55 PRO CB C 30.671 0.007 . 593 55 55 PRO CG C 26.888 0.004 . 594 55 55 PRO CD C 50.245 0.002 . 595 56 56 PRO HA H 4.533 0.000 . 596 56 56 PRO HB2 H 2.189 0.000 . 597 56 56 PRO HB3 H 2.189 0.000 . 598 56 56 PRO HG2 H 1.089 0.000 . 599 56 56 PRO HG3 H 1.205 0.000 . 600 56 56 PRO HD2 H 2.590 0.000 . 601 56 56 PRO HD3 H 1.921 0.000 . 602 56 56 PRO CA C 61.694 0.000 . 603 56 56 PRO CB C 33.457 0.000 . 604 56 56 PRO CG C 27.168 0.002 . 605 56 56 PRO CD C 48.589 0.006 . 606 57 57 THR H H 8.894 0.000 . 607 57 57 THR HA H 3.832 0.000 . 608 57 57 THR HB H 4.173 0.000 . 609 57 57 THR HG2 H 1.259 0.000 . 610 57 57 THR CA C 65.318 0.000 . 611 57 57 THR CB C 68.433 0.000 . 612 57 57 THR CG2 C 22.191 0.000 . 613 57 57 THR N N 116.449 0.000 . 614 58 58 SER H H 7.839 0.000 . 615 58 58 SER HA H 4.409 0.000 . 616 58 58 SER HB2 H 4.466 0.000 . 617 58 58 SER HB3 H 3.942 0.000 . 618 58 58 SER CA C 59.123 0.000 . 619 58 58 SER CB C 62.669 0.002 . 620 58 58 SER N N 113.767 0.000 . 621 59 59 CYS H H 7.397 0.000 . 622 59 59 CYS HA H 4.782 0.000 . 623 59 59 CYS HB2 H 3.398 0.000 . 624 59 59 CYS HB3 H 3.848 0.000 . 625 59 59 CYS CA C 60.912 0.000 . 626 59 59 CYS CB C 45.817 0.002 . 627 59 59 CYS N N 117.062 0.000 . 628 60 60 SER H H 7.486 0.000 . 629 60 60 SER HA H 4.258 0.000 . 630 60 60 SER HB2 H 3.203 0.000 . 631 60 60 SER HB3 H 3.251 0.000 . 632 60 60 SER CA C 56.925 0.000 . 633 60 60 SER CB C 67.049 0.002 . 634 60 60 SER N N 112.368 0.000 . 635 61 61 LYS H H 7.918 0.000 . 636 61 61 LYS HA H 4.391 0.000 . 637 61 61 LYS HB2 H 1.714 0.000 . 638 61 61 LYS HB3 H 1.857 0.000 . 639 61 61 LYS HG2 H 1.349 0.000 . 640 61 61 LYS HG3 H 1.432 0.000 . 641 61 61 LYS HD2 H 1.720 0.000 . 642 61 61 LYS HD3 H 1.831 0.000 . 643 61 61 LYS HE2 H 3.111 0.000 . 644 61 61 LYS HE3 H 3.111 0.000 . 645 61 61 LYS CA C 56.317 0.000 . 646 61 61 LYS CB C 35.944 0.002 . 647 61 61 LYS CG C 25.154 0.006 . 648 61 61 LYS CD C 29.310 0.002 . 649 61 61 LYS CE C 42.455 0.000 . 650 61 61 LYS N N 120.402 0.000 . 651 62 62 ASP H H 9.517 0.000 . 652 62 62 ASP HA H 4.280 0.000 . 653 62 62 ASP HB2 H 2.702 0.000 . 654 62 62 ASP HB3 H 2.924 0.000 . 655 62 62 ASP CA C 55.699 0.000 . 656 62 62 ASP CB C 39.522 0.005 . 657 62 62 ASP N N 128.253 0.000 . 658 63 63 GLY H H 8.597 0.000 . 659 63 63 GLY HA2 H 3.504 0.000 . 660 63 63 GLY HA3 H 4.093 0.000 . 661 63 63 GLY CA C 45.202 0.002 . 662 63 63 GLY N N 103.421 0.000 . 663 64 64 VAL H H 7.630 0.000 . 664 64 64 VAL HA H 4.059 0.000 . 665 64 64 VAL HB H 2.047 0.000 . 666 64 64 VAL HG2 H 0.893 0.000 . 667 64 64 VAL CA C 61.642 0.000 . 668 64 64 VAL CB C 33.283 0.000 . 669 64 64 VAL CG2 C 20.882 0.000 . 670 64 64 VAL N N 122.304 0.000 . 671 65 65 GLN H H 8.366 0.000 . 672 65 65 GLN HA H 4.123 0.000 . 673 65 65 GLN HB2 H 1.842 0.000 . 674 65 65 GLN HB3 H 1.777 0.000 . 675 65 65 GLN HG2 H 2.107 0.000 . 676 65 65 GLN HG3 H 2.367 0.000 . 677 65 65 GLN HE21 H 6.772 0.000 . 678 65 65 GLN HE22 H 7.309 0.000 . 679 65 65 GLN CA C 54.984 0.000 . 680 65 65 GLN CB C 30.137 0.005 . 681 65 65 GLN CG C 33.961 0.011 . 682 65 65 GLN N N 126.376 0.000 . 683 65 65 GLN NE2 N 110.910 0.002 . 684 66 66 PHE H H 8.606 0.000 . 685 66 66 PHE HA H 4.925 0.000 . 686 66 66 PHE HB2 H 2.628 0.000 . 687 66 66 PHE HB3 H 2.975 0.000 . 688 66 66 PHE HD1 H 7.071 0.000 . 689 66 66 PHE HD2 H 7.071 0.000 . 690 66 66 PHE HE1 H 7.071 0.000 . 691 66 66 PHE HE2 H 7.071 0.000 . 692 66 66 PHE HZ H 6.760 0.000 . 693 66 66 PHE CA C 55.442 0.000 . 694 66 66 PHE CB C 37.592 0.005 . 695 66 66 PHE CD1 C 131.376 0.000 . 696 66 66 PHE CD2 C 131.376 0.000 . 697 66 66 PHE CE1 C 131.376 0.000 . 698 66 66 PHE CE2 C 131.376 0.000 . 699 66 66 PHE CZ C 128.923 0.000 . 700 66 66 PHE N N 126.770 0.000 . 701 67 67 THR H H 8.105 0.000 . 702 67 67 THR HA H 4.378 0.000 . 703 67 67 THR HB H 4.414 0.000 . 704 67 67 THR HG2 H 1.223 0.000 . 705 67 67 THR CA C 62.290 0.000 . 706 67 67 THR CB C 69.730 0.000 . 707 67 67 THR CG2 C 21.920 0.000 . 708 67 67 THR N N 110.796 0.000 . 709 68 68 GLU H H 8.171 0.000 . 710 68 68 GLU HA H 4.636 0.000 . 711 68 68 GLU HB2 H 2.005 0.000 . 712 68 68 GLU HB3 H 2.091 0.000 . 713 68 68 GLU HG2 H 2.461 0.000 . 714 68 68 GLU HG3 H 2.347 0.000 . 715 68 68 GLU CA C 55.269 0.000 . 716 68 68 GLU CB C 32.089 0.015 . 717 68 68 GLU CG C 36.601 0.005 . 718 68 68 GLU N N 122.415 0.000 . 719 69 69 GLY H H 8.870 0.000 . 720 69 69 GLY HA2 H 4.089 0.000 . 721 69 69 GLY HA3 H 3.405 0.000 . 722 69 69 GLY CA C 44.361 0.002 . 723 69 69 GLY N N 109.155 0.000 . 724 70 70 CYS H H 8.335 0.000 . 725 70 70 CYS HA H 4.445 0.000 . 726 70 70 CYS HB2 H 2.757 0.000 . 727 70 70 CYS HB3 H 3.195 0.000 . 728 70 70 CYS CA C 56.449 0.000 . 729 70 70 CYS CB C 41.791 0.008 . 730 70 70 CYS N N 116.376 0.000 . 731 71 71 ILE H H 9.129 0.000 . 732 71 71 ILE HA H 3.519 0.000 . 733 71 71 ILE HB H 1.853 0.000 . 734 71 71 ILE HG12 H 1.005 0.000 . 735 71 71 ILE HG13 H 1.459 0.000 . 736 71 71 ILE HG2 H 0.857 0.000 . 737 71 71 ILE HD1 H 0.914 0.000 . 738 71 71 ILE CA C 66.807 0.000 . 739 71 71 ILE CB C 36.826 0.000 . 740 71 71 ILE CG1 C 31.175 0.020 . 741 71 71 ILE CG2 C 17.149 0.000 . 742 71 71 ILE CD1 C 14.778 0.000 . 743 71 71 ILE N N 121.812 0.000 . 744 72 72 LYS H H 8.179 0.000 . 745 72 72 LYS HA H 4.015 0.000 . 746 72 72 LYS HB2 H 1.934 0.000 . 747 72 72 LYS HB3 H 1.934 0.000 . 748 72 72 LYS HG2 H 1.441 0.000 . 749 72 72 LYS HG3 H 1.441 0.000 . 750 72 72 LYS HD2 H 1.754 0.000 . 751 72 72 LYS HD3 H 1.641 0.000 . 752 72 72 LYS HE2 H 3.029 0.000 . 753 72 72 LYS HE3 H 3.029 0.000 . 754 72 72 LYS CA C 59.203 0.000 . 755 72 72 LYS CB C 32.083 0.000 . 756 72 72 LYS CG C 24.845 0.000 . 757 72 72 LYS CD C 29.149 0.000 . 758 72 72 LYS CE C 42.357 0.000 . 759 72 72 LYS N N 121.424 0.000 . 760 73 73 LYS H H 7.287 0.000 . 761 73 73 LYS HA H 4.183 0.000 . 762 73 73 LYS HB2 H 1.846 0.000 . 763 73 73 LYS HB3 H 1.846 0.000 . 764 73 73 LYS HG2 H 1.445 0.000 . 765 73 73 LYS HG3 H 1.445 0.000 . 766 73 73 LYS HD2 H 1.659 0.000 . 767 73 73 LYS HD3 H 1.659 0.000 . 768 73 73 LYS HE2 H 2.966 0.000 . 769 73 73 LYS HE3 H 2.966 0.000 . 770 73 73 LYS CA C 57.742 0.000 . 771 73 73 LYS CB C 32.182 0.000 . 772 73 73 LYS CG C 24.794 0.000 . 773 73 73 LYS CD C 27.958 0.000 . 774 73 73 LYS CE C 41.939 0.000 . 775 73 73 LYS N N 115.131 0.000 . 776 74 74 VAL H H 8.398 0.000 . 777 74 74 VAL HA H 3.632 0.000 . 778 74 74 VAL HB H 2.084 0.000 . 779 74 74 VAL HG1 H 0.873 0.000 . 780 74 74 VAL HG2 H 0.877 0.000 . 781 74 74 VAL CA C 65.939 0.000 . 782 74 74 VAL CB C 31.432 0.000 . 783 74 74 VAL CG1 C 23.648 0.000 . 784 74 74 VAL CG2 C 22.128 0.000 . 785 74 74 VAL N N 117.637 0.000 . 786 75 75 SER H H 8.249 0.000 . 787 75 75 SER HA H 4.144 0.000 . 788 75 75 SER HB2 H 3.968 0.000 . 789 75 75 SER HB3 H 4.034 0.000 . 790 75 75 SER CA C 61.816 0.000 . 791 75 75 SER CB C 62.840 0.003 . 792 75 75 SER N N 117.090 0.000 . 793 76 76 ASP H H 8.240 0.000 . 794 76 76 ASP HA H 4.476 0.000 . 795 76 76 ASP HB2 H 2.700 0.000 . 796 76 76 ASP HB3 H 2.777 0.000 . 797 76 76 ASP CA C 56.417 0.000 . 798 76 76 ASP CB C 40.436 0.000 . 799 76 76 ASP N N 121.102 0.000 . 800 77 77 LEU H H 7.728 0.000 . 801 77 77 LEU HA H 4.211 0.000 . 802 77 77 LEU HB2 H 1.866 0.000 . 803 77 77 LEU HB3 H 1.585 0.000 . 804 77 77 LEU HG H 1.910 0.000 . 805 77 77 LEU HD1 H 0.865 0.000 . 806 77 77 LEU HD2 H 0.907 0.000 . 807 77 77 LEU CA C 56.660 0.000 . 808 77 77 LEU CB C 42.216 0.011 . 809 77 77 LEU CG C 26.600 0.000 . 810 77 77 LEU CD1 C 23.203 0.000 . 811 77 77 LEU CD2 C 25.907 0.000 . 812 77 77 LEU N N 119.967 0.000 . 813 78 78 SER H H 7.873 0.000 . 814 78 78 SER HA H 4.379 0.000 . 815 78 78 SER HB2 H 3.923 0.000 . 816 78 78 SER HB3 H 3.965 0.000 . 817 78 78 SER CA C 59.286 0.000 . 818 78 78 SER CB C 63.761 0.004 . 819 78 78 SER N N 113.729 0.000 . 820 79 79 LYS H H 7.741 0.000 . 821 79 79 LYS HA H 4.288 0.000 . 822 79 79 LYS HB2 H 1.899 0.000 . 823 79 79 LYS HB3 H 1.805 0.000 . 824 79 79 LYS HG2 H 1.452 0.000 . 825 79 79 LYS HG3 H 1.487 0.000 . 826 79 79 LYS HD2 H 1.691 0.000 . 827 79 79 LYS HD3 H 1.691 0.000 . 828 79 79 LYS HE2 H 2.994 0.000 . 829 79 79 LYS HE3 H 2.994 0.000 . 830 79 79 LYS CA C 56.416 0.000 . 831 79 79 LYS CB C 32.842 0.001 . 832 79 79 LYS CG C 24.780 0.006 . 833 79 79 LYS CD C 29.163 0.000 . 834 79 79 LYS CE C 42.292 0.000 . 835 79 79 LYS N N 121.616 0.000 . 836 80 80 ALA H H 8.044 0.000 . 837 80 80 ALA HA H 4.274 0.000 . 838 80 80 ALA HB H 1.358 0.000 . 839 80 80 ALA CA C 52.613 0.000 . 840 80 80 ALA CB C 19.270 0.000 . 841 80 80 ALA N N 124.562 0.000 . 842 81 81 HIS H H 7.960 0.000 . 843 81 81 HIS HA H 4.443 0.000 . 844 81 81 HIS HB2 H 3.103 0.000 . 845 81 81 HIS HB3 H 3.253 0.000 . 846 81 81 HIS HD2 H 7.253 0.000 . 847 81 81 HIS CA C 56.831 0.000 . 848 81 81 HIS CB C 30.106 0.000 . 849 81 81 HIS CD2 C 119.722 0.000 . 850 81 81 HIS N N 122.456 0.000 . stop_ save_