data_25068 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure and 1H, 13C and 15N Chemical Shift Assignments for High mobility group protein from Plasmodium falciparum 3D7. ; _BMRB_accession_number 25068 _BMRB_flat_file_name bmr25068.str _Entry_type original _Submission_date 2014-07-02 _Accession_date 2014-07-02 _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 Tang Changyan . . 2 Barnwal 'Ravi P' . . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 419 "13C chemical shifts" 351 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-21 original author . stop_ _Original_release_date 2014-07-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure and 1H, 13C and 15N Chemical Shift Assignments for High mobility group protein from Plasmodium falciparum 3D7.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang Changyan . . 2 Barnwal 'Ravi P' . . 3 Varani Gabriele . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'High mobility group protein from Plasmodium falciparum 3D7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10861.796 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MAHHHHHHMKKKDPLAPKRA LSAYMFYVKDKRLEIIKEKP ELAKDVAQVGKLIGEAWGQL SPAQKAPYEKKAQLDKVRYS KEIEEYRKKNQE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 LYS 11 LYS 12 LYS 13 ASP 14 PRO 15 LEU 16 ALA 17 PRO 18 LYS 19 ARG 20 ALA 21 LEU 22 SER 23 ALA 24 TYR 25 MET 26 PHE 27 TYR 28 VAL 29 LYS 30 ASP 31 LYS 32 ARG 33 LEU 34 GLU 35 ILE 36 ILE 37 LYS 38 GLU 39 LYS 40 PRO 41 GLU 42 LEU 43 ALA 44 LYS 45 ASP 46 VAL 47 ALA 48 GLN 49 VAL 50 GLY 51 LYS 52 LEU 53 ILE 54 GLY 55 GLU 56 ALA 57 TRP 58 GLY 59 GLN 60 LEU 61 SER 62 PRO 63 ALA 64 GLN 65 LYS 66 ALA 67 PRO 68 TYR 69 GLU 70 LYS 71 LYS 72 ALA 73 GLN 74 LEU 75 ASP 76 LYS 77 VAL 78 ARG 79 TYR 80 SER 81 LYS 82 GLU 83 ILE 84 GLU 85 GLU 86 TYR 87 ARG 88 LYS 89 LYS 90 ASN 91 GLN 92 GLU 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 2MRC "Nmr Structure And 1h, 13c And 15n Chemical Shift Assignments For High Mobility Group Protein From Plasmodium Falciparum 3d7" 100.00 92 100.00 100.00 8.07e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $entity apicomplexans 36329 Eukaryota . Plasmodium falciparum 3D7 'High mobility group protein from Plasmodium falciparum 3D7.' 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 $entity 'recombinant technology' . Escherichia coli . 'AVA vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-95% 13C; U-95% 15N]' H2O 93 % 'natural abundance' D20 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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 temperature 298 . K pH 7.0 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 14 14 PRO HA H 4.322 0.05 . 2 14 14 PRO HB2 H 1.891 0.05 . 3 14 14 PRO HB3 H 2.227 0.05 . 4 14 14 PRO HG2 H 1.932 0.05 . 5 14 14 PRO HD3 H 3.815 0.05 . 6 14 14 PRO C C 176.783 0.15 . 7 14 14 PRO CA C 64.643 0.15 . 8 14 14 PRO CB C 33.114 0.15 . 9 14 14 PRO CG C 28.128 0.15 . 10 14 14 PRO CD C 51.984 0.15 . 11 15 15 LEU H H 8.189 0.05 . 12 15 15 LEU HA H 4.238 0.05 . 13 15 15 LEU HB2 H 1.521 0.05 . 14 15 15 LEU HB3 H 1.711 0.05 . 15 15 15 LEU HG H 0.852 0.05 . 16 15 15 LEU HD1 H 0.753 0.05 . 17 15 15 LEU HD2 H 0.856 0.05 . 18 15 15 LEU C C 176.361 0.15 . 19 15 15 LEU CA C 55.395 0.15 . 20 15 15 LEU CB C 42.619 0.15 . 21 15 15 LEU CG C 28.036 0.15 . 22 15 15 LEU CD1 C 23.927 0.15 . 23 15 15 LEU CD2 C 25.892 0.15 . 24 15 15 LEU N N 120.158 0.15 . 25 16 16 ALA H H 7.500 0.05 . 26 16 16 ALA HA H 3.496 0.05 . 27 16 16 ALA HB H 1.029 0.05 . 28 16 16 ALA C C 175.124 0.15 . 29 16 16 ALA CA C 51.457 0.15 . 30 16 16 ALA CB C 18.105 0.15 . 31 16 16 ALA N N 124.269 0.15 . 32 17 17 PRO HA H 4.157 0.05 . 33 17 17 PRO HB2 H 1.493 0.05 . 34 17 17 PRO HB3 H 2.283 0.05 . 35 17 17 PRO HG2 H 1.354 0.05 . 36 17 17 PRO HG3 H 1.499 0.05 . 37 17 17 PRO HD2 H 2.767 0.05 . 38 17 17 PRO HD3 H 2.846 0.05 . 39 17 17 PRO C C 176.396 0.15 . 40 17 17 PRO CA C 63.588 0.15 . 41 17 17 PRO CB C 32.850 0.15 . 42 17 17 PRO CG C 28.626 0.15 . 43 17 17 PRO CD C 50.654 0.15 . 44 18 18 LYS H H 8.886 0.05 . 45 18 18 LYS HA H 4.147 0.05 . 46 18 18 LYS HB2 H 1.779 0.05 . 47 18 18 LYS HB3 H 1.646 0.05 . 48 18 18 LYS HG3 H 1.438 0.05 . 49 18 18 LYS HD3 H 1.578 0.05 . 50 18 18 LYS HE3 H 2.864 0.05 . 51 18 18 LYS C C 177.543 0.15 . 52 18 18 LYS CA C 57.081 0.15 . 53 18 18 LYS CB C 33.573 0.15 . 54 18 18 LYS CG C 25.774 0.15 . 55 18 18 LYS CD C 29.804 0.15 . 56 18 18 LYS CE C 42.921 0.15 . 57 18 18 LYS N N 124.070 0.15 . 58 19 19 ARG H H 8.286 0.05 . 59 19 19 ARG HA H 3.437 0.05 . 60 19 19 ARG HB2 H 1.520 0.05 . 61 19 19 ARG HG3 H 1.443 0.05 . 62 19 19 ARG HD2 H 2.989 0.05 . 63 19 19 ARG HD3 H 3.079 0.05 . 64 19 19 ARG C C 175.409 0.15 . 65 19 19 ARG CA C 57.545 0.15 . 66 19 19 ARG CB C 31.149 0.15 . 67 19 19 ARG CG C 27.837 0.15 . 68 19 19 ARG CD C 44.211 0.15 . 69 19 19 ARG N N 122.242 0.15 . 70 20 20 ALA H H 7.348 0.05 . 71 20 20 ALA HA H 4.139 0.05 . 72 20 20 ALA HB H 1.105 0.05 . 73 20 20 ALA C C 177.843 0.15 . 74 20 20 ALA CA C 52.391 0.15 . 75 20 20 ALA CB C 19.397 0.15 . 76 20 20 ALA N N 123.176 0.15 . 77 21 21 LEU H H 9.055 0.05 . 78 21 21 LEU HA H 4.194 0.05 . 79 21 21 LEU HB2 H 0.736 0.05 . 80 21 21 LEU HB3 H 1.094 0.05 . 81 21 21 LEU HG H 1.359 0.05 . 82 21 21 LEU HD1 H 0.246 0.05 . 83 21 21 LEU HD2 H 0.263 0.05 . 84 21 21 LEU C C 177.091 0.15 . 85 21 21 LEU CA C 55.472 0.15 . 86 21 21 LEU CB C 43.931 0.15 . 87 21 21 LEU CG C 28.357 0.15 . 88 21 21 LEU CD1 C 24.411 0.15 . 89 21 21 LEU CD2 C 25.420 0.15 . 90 21 21 LEU N N 125.680 0.15 . 91 22 22 SER H H 7.549 0.05 . 92 22 22 SER HA H 4.427 0.05 . 93 22 22 SER HB3 H 3.957 0.05 . 94 22 22 SER C C 174.241 0.15 . 95 22 22 SER CA C 57.564 0.15 . 96 22 22 SER CB C 66.568 0.15 . 97 22 22 SER N N 116.686 0.15 . 98 23 23 ALA H H 9.035 0.05 . 99 23 23 ALA HA H 4.163 0.05 . 100 23 23 ALA HB H 1.562 0.05 . 101 23 23 ALA C C 178.863 0.15 . 102 23 23 ALA CA C 57.124 0.15 . 103 23 23 ALA CB C 19.441 0.15 . 104 23 23 ALA N N 123.382 0.15 . 105 24 24 TYR H H 8.206 0.05 . 106 24 24 TYR HA H 2.590 0.05 . 107 24 24 TYR HB2 H 2.297 0.05 . 108 24 24 TYR HB3 H 2.190 0.05 . 109 24 24 TYR C C 176.257 0.15 . 110 24 24 TYR CA C 60.940 0.15 . 111 24 24 TYR CB C 39.106 0.15 . 112 24 24 TYR N N 115.979 0.15 . 113 25 25 MET H H 7.433 0.05 . 114 25 25 MET HA H 3.643 0.05 . 115 25 25 MET HB2 H 1.944 0.05 . 116 25 25 MET HB3 H 1.633 0.05 . 117 25 25 MET HG2 H 2.401 0.05 . 118 25 25 MET HG3 H 2.569 0.05 . 119 25 25 MET C C 180.177 0.15 . 120 25 25 MET CA C 59.161 0.15 . 121 25 25 MET CB C 32.748 0.15 . 122 25 25 MET CG C 34.339 0.15 . 123 25 25 MET N N 116.391 0.15 . 124 26 26 PHE H H 7.982 0.05 . 125 26 26 PHE HA H 4.063 0.05 . 126 26 26 PHE HB2 H 3.331 0.05 . 127 26 26 PHE HB3 H 3.242 0.05 . 128 26 26 PHE C C 178.055 0.15 . 129 26 26 PHE CA C 64.840 0.15 . 130 26 26 PHE CB C 40.437 0.15 . 131 26 26 PHE N N 118.699 0.15 . 132 27 27 TYR H H 7.843 0.05 . 133 27 27 TYR HA H 3.576 0.05 . 134 27 27 TYR HB2 H 2.391 0.05 . 135 27 27 TYR HB3 H 1.923 0.05 . 136 27 27 TYR C C 176.691 0.15 . 137 27 27 TYR CA C 62.831 0.15 . 138 27 27 TYR CB C 39.238 0.15 . 139 27 27 TYR N N 123.888 0.15 . 140 28 28 VAL H H 8.370 0.05 . 141 28 28 VAL HA H 2.912 0.05 . 142 28 28 VAL HB H 1.676 0.05 . 143 28 28 VAL HG1 H 0.207 0.05 . 144 28 28 VAL HG2 H 0.548 0.05 . 145 28 28 VAL C C 177.067 0.15 . 146 28 28 VAL CA C 67.149 0.15 . 147 28 28 VAL CB C 32.599 0.15 . 148 28 28 VAL CG1 C 23.592 0.15 . 149 28 28 VAL CG2 C 21.986 0.15 . 150 28 28 VAL N N 119.501 0.15 . 151 29 29 LYS H H 6.821 0.05 . 152 29 29 LYS HA H 3.676 0.05 . 153 29 29 LYS HB3 H 1.797 0.05 . 154 29 29 LYS HG2 H 1.438 0.05 . 155 29 29 LYS HG3 H 1.327 0.05 . 156 29 29 LYS HD3 H 1.498 0.05 . 157 29 29 LYS HE2 H 2.823 0.05 . 158 29 29 LYS HE3 H 2.765 0.05 . 159 29 29 LYS C C 178.627 0.15 . 160 29 29 LYS CA C 60.349 0.15 . 161 29 29 LYS CB C 33.278 0.15 . 162 29 29 LYS CG C 25.690 0.15 . 163 29 29 LYS CD C 30.583 0.15 . 164 29 29 LYS CE C 42.763 0.15 . 165 29 29 LYS N N 114.512 0.15 . 166 30 30 ASP H H 6.875 0.05 . 167 30 30 ASP HA H 4.466 0.05 . 168 30 30 ASP HB2 H 2.671 0.05 . 169 30 30 ASP HB3 H 2.615 0.05 . 170 30 30 ASP C C 178.615 0.15 . 171 30 30 ASP CA C 57.223 0.15 . 172 30 30 ASP CB C 42.066 0.15 . 173 30 30 ASP N N 116.793 0.15 . 174 31 31 LYS H H 8.910 0.05 . 175 31 31 LYS HA H 3.813 0.05 . 176 31 31 LYS HB2 H 0.620 0.05 . 177 31 31 LYS HB3 H 1.125 0.05 . 178 31 31 LYS HG3 H 1.312 0.05 . 179 31 31 LYS C C 178.443 0.15 . 180 31 31 LYS CA C 57.494 0.15 . 181 31 31 LYS CB C 32.539 0.15 . 182 31 31 LYS CG C 25.595 0.15 . 183 31 31 LYS CD C 29.000 0.15 . 184 31 31 LYS CE C 42.548 0.15 . 185 31 31 LYS N N 122.423 0.15 . 186 32 32 ARG H H 8.501 0.05 . 187 32 32 ARG HA H 3.540 0.05 . 188 32 32 ARG HB2 H 1.652 0.05 . 189 32 32 ARG HB3 H 1.570 0.05 . 190 32 32 ARG HG2 H 1.425 0.05 . 191 32 32 ARG HG3 H 1.313 0.05 . 192 32 32 ARG HD2 H 2.995 0.05 . 193 32 32 ARG HD3 H 2.933 0.05 . 194 32 32 ARG C C 176.951 0.15 . 195 32 32 ARG CA C 61.259 0.15 . 196 32 32 ARG CB C 30.668 0.15 . 197 32 32 ARG CG C 28.262 0.15 . 198 32 32 ARG CD C 44.298 0.15 . 199 32 32 ARG N N 117.823 0.15 . 200 33 33 LEU H H 6.549 0.05 . 201 33 33 LEU HA H 3.871 0.05 . 202 33 33 LEU HB2 H 1.461 0.05 . 203 33 33 LEU HB3 H 1.746 0.05 . 204 33 33 LEU HG H 1.696 0.05 . 205 33 33 LEU HD1 H 0.785 0.05 . 206 33 33 LEU HD2 H 0.903 0.05 . 207 33 33 LEU C C 179.180 0.15 . 208 33 33 LEU CA C 58.377 0.15 . 209 33 33 LEU CB C 42.429 0.15 . 210 33 33 LEU CG C 27.809 0.15 . 211 33 33 LEU CD1 C 23.973 0.15 . 212 33 33 LEU CD2 C 26.146 0.15 . 213 33 33 LEU N N 114.878 0.15 . 214 34 34 GLU H H 7.135 0.05 . 215 34 34 GLU HA H 3.866 0.05 . 216 34 34 GLU HB2 H 2.054 0.05 . 217 34 34 GLU HB3 H 2.024 0.05 . 218 34 34 GLU HG2 H 2.024 0.05 . 219 34 34 GLU HG3 H 2.264 0.05 . 220 34 34 GLU C C 178.988 0.15 . 221 34 34 GLU CA C 60.248 0.15 . 222 34 34 GLU CB C 31.325 0.15 . 223 34 34 GLU CG C 37.049 0.15 . 224 34 34 GLU N N 118.637 0.15 . 225 35 35 ILE H H 8.076 0.05 . 226 35 35 ILE HA H 3.693 0.05 . 227 35 35 ILE HB H 1.717 0.05 . 228 35 35 ILE HG12 H 1.570 0.05 . 229 35 35 ILE HG13 H 1.118 0.05 . 230 35 35 ILE HG2 H 0.764 0.05 . 231 35 35 ILE HD1 H 0.671 0.05 . 232 35 35 ILE C C 177.789 0.15 . 233 35 35 ILE CA C 65.753 0.15 . 234 35 35 ILE CB C 38.940 0.15 . 235 35 35 ILE CG1 C 29.853 0.15 . 236 35 35 ILE CG2 C 18.938 0.15 . 237 35 35 ILE CD1 C 15.953 0.15 . 238 35 35 ILE N N 119.142 0.15 . 239 36 36 ILE H H 7.754 0.05 . 240 36 36 ILE HA H 3.640 0.05 . 241 36 36 ILE HB H 1.736 0.05 . 242 36 36 ILE HG12 H 1.441 0.05 . 243 36 36 ILE HG13 H 1.029 0.05 . 244 36 36 ILE HG2 H 0.778 0.05 . 245 36 36 ILE HD1 H 0.678 0.05 . 246 36 36 ILE C C 177.270 0.15 . 247 36 36 ILE CA C 64.633 0.15 . 248 36 36 ILE CB C 38.718 0.15 . 249 36 36 ILE CG1 C 29.746 0.15 . 250 36 36 ILE CG2 C 18.611 0.15 . 251 36 36 ILE CD1 C 14.270 0.15 . 252 36 36 ILE N N 116.296 0.15 . 253 37 37 LYS H H 7.413 0.05 . 254 37 37 LYS HA H 3.922 0.05 . 255 37 37 LYS HB3 H 1.793 0.05 . 256 37 37 LYS HG2 H 1.302 0.05 . 257 37 37 LYS HG3 H 1.440 0.05 . 258 37 37 LYS HD3 H 1.596 0.05 . 259 37 37 LYS HE3 H 2.867 0.05 . 260 37 37 LYS C C 178.129 0.15 . 261 37 37 LYS CA C 59.996 0.15 . 262 37 37 LYS CB C 33.487 0.15 . 263 37 37 LYS CG C 25.759 0.15 . 264 37 37 LYS CD C 30.160 0.15 . 265 37 37 LYS CE C 42.894 0.15 . 266 37 37 LYS N N 119.626 0.15 . 267 38 38 GLU H H 7.354 0.05 . 268 38 38 GLU HA H 4.060 0.05 . 269 38 38 GLU HB3 H 2.017 0.05 . 270 38 38 GLU HG2 H 2.334 0.05 . 271 38 38 GLU HG3 H 2.189 0.05 . 272 38 38 GLU C C 177.004 0.15 . 273 38 38 GLU CA C 59.070 0.15 . 274 38 38 GLU CB C 31.665 0.15 . 275 38 38 GLU CG C 37.429 0.15 . 276 38 38 GLU N N 116.708 0.15 . 277 39 39 LYS H H 8.176 0.05 . 278 39 39 LYS HA H 4.690 0.05 . 279 39 39 LYS HB3 H 1.642 0.05 . 280 39 39 LYS HG3 H 1.253 0.05 . 281 39 39 LYS HD3 H 1.531 0.05 . 282 39 39 LYS HE3 H 2.863 0.05 . 283 39 39 LYS C C 172.792 0.15 . 284 39 39 LYS CA C 54.596 0.15 . 285 39 39 LYS CB C 33.945 0.15 . 286 39 39 LYS CG C 25.845 0.15 . 287 39 39 LYS CD C 30.585 0.15 . 288 39 39 LYS CE C 42.920 0.15 . 289 39 39 LYS N N 118.621 0.15 . 290 40 40 PRO HA H 4.429 0.05 . 291 40 40 PRO HB2 H 2.313 0.05 . 292 40 40 PRO HB3 H 1.846 0.05 . 293 40 40 PRO HG2 H 1.938 0.05 . 294 40 40 PRO HD2 H 3.612 0.05 . 295 40 40 PRO HD3 H 3.253 0.05 . 296 40 40 PRO C C 179.829 0.15 . 297 40 40 PRO CA C 66.040 0.15 . 298 40 40 PRO CB C 32.606 0.15 . 299 40 40 PRO CG C 28.271 0.15 . 300 40 40 PRO CD C 51.070 0.15 . 301 41 41 GLU H H 9.789 0.05 . 302 41 41 GLU HA H 4.143 0.05 . 303 41 41 GLU HB2 H 1.927 0.05 . 304 41 41 GLU HG2 H 2.020 0.05 . 305 41 41 GLU HG3 H 2.280 0.05 . 306 41 41 GLU C C 178.502 0.15 . 307 41 41 GLU CA C 59.485 0.15 . 308 41 41 GLU CB C 28.574 0.15 . 309 41 41 GLU CG C 36.551 0.15 . 310 41 41 GLU N N 119.150 0.15 . 311 42 42 LEU H H 8.312 0.05 . 312 42 42 LEU HA H 4.185 0.05 . 313 42 42 LEU HB2 H 1.474 0.05 . 314 42 42 LEU HB3 H 1.720 0.05 . 315 42 42 LEU HG H 1.521 0.05 . 316 42 42 LEU HD1 H 0.714 0.05 . 317 42 42 LEU HD2 H 0.728 0.05 . 318 42 42 LEU C C 177.815 0.15 . 319 42 42 LEU CA C 56.730 0.15 . 320 42 42 LEU CB C 42.013 0.15 . 321 42 42 LEU CG C 28.123 0.15 . 322 42 42 LEU CD1 C 27.223 0.15 . 323 42 42 LEU CD2 C 24.109 0.15 . 324 42 42 LEU N N 121.443 0.15 . 325 43 43 ALA H H 7.554 0.05 . 326 43 43 ALA HA H 3.746 0.05 . 327 43 43 ALA HB H 1.382 0.05 . 328 43 43 ALA C C 178.635 0.15 . 329 43 43 ALA CA C 56.164 0.15 . 330 43 43 ALA CB C 19.670 0.15 . 331 43 43 ALA N N 119.949 0.15 . 332 44 44 LYS H H 7.560 0.05 . 333 44 44 LYS HA H 4.232 0.05 . 334 44 44 LYS HB2 H 1.654 0.05 . 335 44 44 LYS HB3 H 1.914 0.05 . 336 44 44 LYS HG3 H 1.336 0.05 . 337 44 44 LYS HD3 H 1.559 0.05 . 338 44 44 LYS HE3 H 2.894 0.05 . 339 44 44 LYS C C 175.949 0.15 . 340 44 44 LYS CA C 56.987 0.15 . 341 44 44 LYS CB C 33.345 0.15 . 342 44 44 LYS CG C 25.781 0.15 . 343 44 44 LYS CD C 29.974 0.15 . 344 44 44 LYS CE C 43.032 0.15 . 345 44 44 LYS N N 112.690 0.15 . 346 45 45 ASP H H 7.672 0.05 . 347 45 45 ASP HA H 4.749 0.05 . 348 45 45 ASP HB2 H 2.249 0.05 . 349 45 45 ASP HB3 H 2.976 0.05 . 350 45 45 ASP C C 174.677 0.15 . 351 45 45 ASP CA C 53.030 0.15 . 352 45 45 ASP CB C 41.549 0.15 . 353 45 45 ASP N N 122.529 0.15 . 354 46 46 VAL H H 7.808 0.05 . 355 46 46 VAL HA H 3.639 0.05 . 356 46 46 VAL HB H 1.981 0.05 . 357 46 46 VAL HG1 H 0.917 0.05 . 358 46 46 VAL HG2 H 0.882 0.05 . 359 46 46 VAL C C 179.102 0.15 . 360 46 46 VAL CA C 66.430 0.15 . 361 46 46 VAL CB C 32.650 0.15 . 362 46 46 VAL CG1 C 22.323 0.15 . 363 46 46 VAL CG2 C 22.050 0.15 . 364 46 46 VAL N N 121.529 0.15 . 365 47 47 ALA H H 8.505 0.05 . 366 47 47 ALA HA H 4.112 0.05 . 367 47 47 ALA HB H 1.383 0.05 . 368 47 47 ALA C C 180.665 0.15 . 369 47 47 ALA CA C 55.822 0.15 . 370 47 47 ALA CB C 19.129 0.15 . 371 47 47 ALA N N 123.933 0.15 . 372 48 48 GLN H H 7.852 0.05 . 373 48 48 GLN HA H 4.033 0.05 . 374 48 48 GLN HB2 H 2.034 0.05 . 375 48 48 GLN HB3 H 1.776 0.05 . 376 48 48 GLN HG3 H 2.275 0.05 . 377 48 48 GLN HE21 H 6.901 0.05 . 378 48 48 GLN HE22 H 7.313 0.05 . 379 48 48 GLN C C 178.486 0.15 . 380 48 48 GLN CA C 59.436 0.15 . 381 48 48 GLN CB C 29.436 0.15 . 382 48 48 GLN CG C 34.767 0.15 . 383 48 48 GLN CD C 179.138 0.15 . 384 48 48 GLN N N 120.047 0.15 . 385 48 48 GLN NE2 N 111.227 0.15 . 386 49 49 VAL H H 7.984 0.05 . 387 49 49 VAL HA H 3.424 0.05 . 388 49 49 VAL HB H 1.992 0.05 . 389 49 49 VAL HG1 H 0.810 0.05 . 390 49 49 VAL HG2 H 0.908 0.05 . 391 49 49 VAL C C 177.519 0.15 . 392 49 49 VAL CA C 68.854 0.15 . 393 49 49 VAL CB C 32.454 0.15 . 394 49 49 VAL CG1 C 22.696 0.15 . 395 49 49 VAL CG2 C 26.122 0.15 . 396 49 49 VAL N N 119.185 0.15 . 397 50 50 GLY H H 8.020 0.05 . 398 50 50 GLY HA2 H 3.635 0.05 . 399 50 50 GLY HA3 H 3.850 0.05 . 400 50 50 GLY C C 176.825 0.15 . 401 50 50 GLY CA C 48.398 0.15 . 402 50 50 GLY N N 104.919 0.15 . 403 51 51 LYS H H 7.699 0.05 . 404 51 51 LYS HA H 4.032 0.05 . 405 51 51 LYS HB3 H 1.897 0.05 . 406 51 51 LYS HG2 H 1.447 0.05 . 407 51 51 LYS HG3 H 1.298 0.05 . 408 51 51 LYS HD3 H 1.576 0.05 . 409 51 51 LYS HE3 H 2.876 0.05 . 410 51 51 LYS C C 179.332 0.15 . 411 51 51 LYS CA C 60.246 0.15 . 412 51 51 LYS CB C 33.626 0.15 . 413 51 51 LYS CG C 25.817 0.15 . 414 51 51 LYS CD C 30.119 0.15 . 415 51 51 LYS CE C 42.861 0.15 . 416 51 51 LYS N N 123.422 0.15 . 417 52 52 LEU H H 8.088 0.05 . 418 52 52 LEU HA H 4.041 0.05 . 419 52 52 LEU HB2 H 1.404 0.05 . 420 52 52 LEU HB3 H 1.998 0.05 . 421 52 52 LEU HG H 1.824 0.05 . 422 52 52 LEU HD1 H 0.803 0.05 . 423 52 52 LEU HD2 H 0.809 0.05 . 424 52 52 LEU C C 180.984 0.15 . 425 52 52 LEU CA C 58.855 0.15 . 426 52 52 LEU CB C 43.046 0.15 . 427 52 52 LEU CG C 27.799 0.15 . 428 52 52 LEU CD1 C 26.907 0.15 . 429 52 52 LEU CD2 C 23.293 0.15 . 430 52 52 LEU N N 120.442 0.15 . 431 53 53 ILE H H 8.475 0.05 . 432 53 53 ILE HA H 3.557 0.05 . 433 53 53 ILE HB H 1.802 0.05 . 434 53 53 ILE HG12 H 0.376 0.05 . 435 53 53 ILE HG13 H 1.977 0.05 . 436 53 53 ILE HG2 H 0.854 0.05 . 437 53 53 ILE HD1 H 0.630 0.05 . 438 53 53 ILE C C 177.945 0.15 . 439 53 53 ILE CA C 67.431 0.15 . 440 53 53 ILE CB C 38.887 0.15 . 441 53 53 ILE CG1 C 30.640 0.15 . 442 53 53 ILE CG2 C 20.030 0.15 . 443 53 53 ILE CD1 C 16.205 0.15 . 444 53 53 ILE N N 121.249 0.15 . 445 54 54 GLY H H 8.130 0.05 . 446 54 54 GLY HA2 H 3.980 0.05 . 447 54 54 GLY C C 177.691 0.15 . 448 54 54 GLY CA C 48.997 0.15 . 449 54 54 GLY N N 107.755 0.15 . 450 55 55 GLU H H 8.089 0.05 . 451 55 55 GLU HA H 4.032 0.05 . 452 55 55 GLU HB2 H 1.968 0.05 . 453 55 55 GLU HB3 H 2.054 0.05 . 454 55 55 GLU HG2 H 2.163 0.05 . 455 55 55 GLU HG3 H 2.374 0.05 . 456 55 55 GLU C C 179.146 0.15 . 457 55 55 GLU CA C 59.958 0.15 . 458 55 55 GLU CB C 30.551 0.15 . 459 55 55 GLU CG C 37.617 0.15 . 460 55 55 GLU N N 122.138 0.15 . 461 56 56 ALA H H 7.947 0.05 . 462 56 56 ALA HA H 4.107 0.05 . 463 56 56 ALA HB H 1.698 0.05 . 464 56 56 ALA C C 181.177 0.15 . 465 56 56 ALA CA C 56.414 0.15 . 466 56 56 ALA CB C 19.948 0.15 . 467 56 56 ALA N N 122.985 0.15 . 468 57 57 TRP H H 8.910 0.05 . 469 57 57 TRP HA H 3.940 0.05 . 470 57 57 TRP HB2 H 3.296 0.05 . 471 57 57 TRP HB3 H 3.443 0.05 . 472 57 57 TRP HE1 H 9.963 0.05 . 473 57 57 TRP C C 178.537 0.15 . 474 57 57 TRP CA C 60.633 0.15 . 475 57 57 TRP CB C 31.681 0.15 . 476 57 57 TRP N N 120.485 0.15 . 477 57 57 TRP NE1 N 127.971 0.15 . 478 58 58 GLY H H 7.668 0.05 . 479 58 58 GLY HA2 H 3.830 0.05 . 480 58 58 GLY HA3 H 3.753 0.05 . 481 58 58 GLY C C 174.723 0.15 . 482 58 58 GLY CA C 47.091 0.15 . 483 58 58 GLY N N 102.004 0.15 . 484 59 59 GLN H H 7.189 0.05 . 485 59 59 GLN HA H 4.259 0.05 . 486 59 59 GLN HB2 H 2.205 0.05 . 487 59 59 GLN HB3 H 1.899 0.05 . 488 59 59 GLN HG2 H 2.332 0.05 . 489 59 59 GLN HG3 H 2.402 0.05 . 490 59 59 GLN HE21 H 6.767 0.05 . 491 59 59 GLN HE22 H 7.374 0.05 . 492 59 59 GLN C C 176.221 0.15 . 493 59 59 GLN CA C 55.967 0.15 . 494 59 59 GLN CB C 30.741 0.15 . 495 59 59 GLN CG C 34.733 0.15 . 496 59 59 GLN CD C 180.522 0.15 . 497 59 59 GLN N N 116.202 0.15 . 498 59 59 GLN NE2 N 112.260 0.15 . 499 60 60 LEU H H 6.968 0.05 . 500 60 60 LEU HA H 4.185 0.05 . 501 60 60 LEU HB2 H 1.098 0.05 . 502 60 60 LEU HB3 H 1.207 0.05 . 503 60 60 LEU HG H 1.836 0.05 . 504 60 60 LEU HD1 H 0.652 0.05 . 505 60 60 LEU HD2 H 0.438 0.05 . 506 60 60 LEU C C 177.372 0.15 . 507 60 60 LEU CA C 56.061 0.15 . 508 60 60 LEU CB C 43.696 0.15 . 509 60 60 LEU CG C 26.955 0.15 . 510 60 60 LEU CD1 C 23.520 0.15 . 511 60 60 LEU CD2 C 27.353 0.15 . 512 60 60 LEU N N 120.776 0.15 . 513 61 61 SER H H 8.885 0.05 . 514 61 61 SER HA H 4.582 0.05 . 515 61 61 SER HB2 H 4.261 0.05 . 516 61 61 SER HB3 H 3.874 0.05 . 517 61 61 SER C C 173.500 0.15 . 518 61 61 SER CA C 57.204 0.15 . 519 61 61 SER CB C 63.980 0.15 . 520 61 61 SER N N 120.432 0.15 . 521 63 63 ALA HA H 4.089 0.05 . 522 63 63 ALA HB H 1.311 0.05 . 523 63 63 ALA C C 180.570 0.15 . 524 63 63 ALA CA C 56.005 0.15 . 525 63 63 ALA CB C 19.317 0.15 . 526 64 64 GLN H H 7.603 0.05 . 527 64 64 GLN HA H 4.122 0.05 . 528 64 64 GLN HB2 H 2.063 0.05 . 529 64 64 GLN HG3 H 2.343 0.05 . 530 64 64 GLN HE21 H 6.853 0.05 . 531 64 64 GLN HE22 H 7.558 0.05 . 532 64 64 GLN C C 178.275 0.15 . 533 64 64 GLN CA C 58.622 0.15 . 534 64 64 GLN CB C 31.350 0.15 . 535 64 64 GLN CG C 36.112 0.15 . 536 64 64 GLN CD C 179.985 0.15 . 537 64 64 GLN N N 116.774 0.15 . 538 64 64 GLN NE2 N 112.490 0.15 . 539 65 65 LYS H H 7.810 0.05 . 540 65 65 LYS HA H 4.129 0.05 . 541 65 65 LYS HB2 H 1.637 0.05 . 542 65 65 LYS HB3 H 1.519 0.05 . 543 65 65 LYS HG2 H 0.055 0.05 . 544 65 65 LYS HG3 H 0.940 0.05 . 545 65 65 LYS HD2 H 0.823 0.05 . 546 65 65 LYS HD3 H 0.900 0.05 . 547 65 65 LYS HE3 H 2.852 0.05 . 548 65 65 LYS C C 178.449 0.15 . 549 65 65 LYS CA C 59.891 0.15 . 550 65 65 LYS CB C 34.351 0.15 . 551 65 65 LYS CG C 27.686 0.15 . 552 65 65 LYS CD C 30.278 0.15 . 553 65 65 LYS CE C 42.740 0.15 . 554 65 65 LYS N N 117.203 0.15 . 555 66 66 ALA H H 7.469 0.05 . 556 66 66 ALA HA H 4.290 0.05 . 557 66 66 ALA HB H 1.470 0.05 . 558 66 66 ALA C C 176.135 0.15 . 559 66 66 ALA CA C 57.745 0.15 . 560 66 66 ALA CB C 17.033 0.15 . 561 66 66 ALA N N 122.218 0.15 . 562 67 67 PRO HA H 4.142 0.05 . 563 67 67 PRO HB2 H 1.166 0.05 . 564 67 67 PRO HB3 H 2.105 0.05 . 565 67 67 PRO HG2 H 1.858 0.05 . 566 67 67 PRO HD3 H 3.611 0.05 . 567 67 67 PRO C C 179.591 0.15 . 568 67 67 PRO CA C 66.960 0.15 . 569 67 67 PRO CB C 32.014 0.15 . 570 67 67 PRO CG C 29.259 0.15 . 571 67 67 PRO CD C 51.254 0.15 . 572 68 68 TYR H H 7.268 0.05 . 573 68 68 TYR HA H 3.940 0.05 . 574 68 68 TYR HB2 H 3.262 0.05 . 575 68 68 TYR HB3 H 3.723 0.05 . 576 68 68 TYR C C 177.733 0.15 . 577 68 68 TYR CA C 63.505 0.15 . 578 68 68 TYR CB C 38.503 0.15 . 579 68 68 TYR N N 117.140 0.15 . 580 69 69 GLU H H 8.048 0.05 . 581 69 69 GLU HA H 4.253 0.05 . 582 69 69 GLU HB2 H 2.183 0.05 . 583 69 69 GLU HB3 H 2.035 0.05 . 584 69 69 GLU HG2 H 2.333 0.05 . 585 69 69 GLU HG3 H 2.233 0.05 . 586 69 69 GLU C C 179.805 0.15 . 587 69 69 GLU CA C 60.145 0.15 . 588 69 69 GLU CB C 29.808 0.15 . 589 69 69 GLU CG C 36.791 0.15 . 590 69 69 GLU N N 120.747 0.15 . 591 70 70 LYS H H 8.301 0.05 . 592 70 70 LYS HA H 4.020 0.05 . 593 70 70 LYS HB3 H 1.752 0.05 . 594 70 70 LYS HG3 H 1.322 0.05 . 595 70 70 LYS HD3 H 1.580 0.05 . 596 70 70 LYS HE3 H 2.836 0.05 . 597 70 70 LYS C C 178.740 0.15 . 598 70 70 LYS CA C 60.202 0.15 . 599 70 70 LYS CB C 32.419 0.15 . 600 70 70 LYS CG C 25.658 0.15 . 601 70 70 LYS CD C 29.771 0.15 . 602 70 70 LYS CE C 43.147 0.15 . 603 70 70 LYS N N 120.938 0.15 . 604 71 71 LYS H H 7.234 0.05 . 605 71 71 LYS HA H 3.528 0.05 . 606 71 71 LYS HB2 H 1.168 0.05 . 607 71 71 LYS HB3 H 0.202 0.05 . 608 71 71 LYS HG2 H 1.257 0.05 . 609 71 71 LYS HG3 H 0.846 0.05 . 610 71 71 LYS HD2 H 1.121 0.05 . 611 71 71 LYS HD3 H 1.188 0.05 . 612 71 71 LYS HE3 H 2.575 0.05 . 613 71 71 LYS C C 179.280 0.15 . 614 71 71 LYS CA C 61.146 0.15 . 615 71 71 LYS CB C 32.196 0.15 . 616 71 71 LYS CG C 26.505 0.15 . 617 71 71 LYS CD C 30.850 0.15 . 618 71 71 LYS CE C 42.849 0.15 . 619 71 71 LYS N N 118.427 0.15 . 620 72 72 ALA H H 7.890 0.05 . 621 72 72 ALA HA H 4.357 0.05 . 622 72 72 ALA HB H 1.684 0.05 . 623 72 72 ALA C C 180.468 0.15 . 624 72 72 ALA CA C 56.457 0.15 . 625 72 72 ALA CB C 19.562 0.15 . 626 72 72 ALA N N 122.126 0.15 . 627 73 73 GLN H H 8.353 0.05 . 628 73 73 GLN HA H 4.029 0.05 . 629 73 73 GLN HB3 H 2.211 0.05 . 630 73 73 GLN HG2 H 2.396 0.05 . 631 73 73 GLN HG3 H 2.500 0.05 . 632 73 73 GLN HE21 H 6.804 0.05 . 633 73 73 GLN HE22 H 7.423 0.05 . 634 73 73 GLN C C 179.576 0.15 . 635 73 73 GLN CA C 60.427 0.15 . 636 73 73 GLN CB C 28.732 0.15 . 637 73 73 GLN CG C 34.517 0.15 . 638 73 73 GLN CD C 179.907 0.15 . 639 73 73 GLN N N 121.659 0.15 . 640 73 73 GLN NE2 N 111.672 0.15 . 641 74 74 LEU H H 8.160 0.05 . 642 74 74 LEU HA H 4.046 0.05 . 643 74 74 LEU HB2 H 1.787 0.05 . 644 74 74 LEU HB3 H 1.462 0.05 . 645 74 74 LEU HG H 1.724 0.05 . 646 74 74 LEU HD1 H 0.788 0.05 . 647 74 74 LEU HD2 H 0.809 0.05 . 648 74 74 LEU C C 180.424 0.15 . 649 74 74 LEU CA C 58.675 0.15 . 650 74 74 LEU CB C 42.376 0.15 . 651 74 74 LEU CG C 27.917 0.15 . 652 74 74 LEU CD1 C 26.226 0.15 . 653 74 74 LEU CD2 C 23.715 0.15 . 654 74 74 LEU N N 119.752 0.15 . 655 75 75 ASP H H 8.361 0.05 . 656 75 75 ASP HA H 4.988 0.05 . 657 75 75 ASP HB3 H 3.027 0.05 . 658 75 75 ASP C C 178.046 0.15 . 659 75 75 ASP CA C 58.191 0.15 . 660 75 75 ASP CB C 42.958 0.15 . 661 75 75 ASP N N 122.159 0.15 . 662 76 76 LYS H H 7.940 0.05 . 663 76 76 LYS HA H 3.988 0.05 . 664 76 76 LYS HB3 H 1.992 0.05 . 665 76 76 LYS HG3 H 1.371 0.05 . 666 76 76 LYS HD3 H 1.639 0.05 . 667 76 76 LYS C C 179.668 0.15 . 668 76 76 LYS CA C 60.984 0.15 . 669 76 76 LYS CB C 33.124 0.15 . 670 76 76 LYS CG C 26.441 0.15 . 671 76 76 LYS CD C 30.527 0.15 . 672 76 76 LYS CE C 43.119 0.15 . 673 76 76 LYS N N 119.861 0.15 . 674 77 77 VAL H H 7.401 0.05 . 675 77 77 VAL HA H 3.687 0.05 . 676 77 77 VAL HB H 2.212 0.05 . 677 77 77 VAL HG1 H 0.918 0.05 . 678 77 77 VAL HG2 H 1.062 0.05 . 679 77 77 VAL C C 178.070 0.15 . 680 77 77 VAL CA C 67.359 0.15 . 681 77 77 VAL CB C 32.645 0.15 . 682 77 77 VAL CG1 C 22.080 0.15 . 683 77 77 VAL CG2 C 23.263 0.15 . 684 77 77 VAL N N 121.485 0.15 . 685 78 78 ARG H H 7.813 0.05 . 686 78 78 ARG HA H 4.010 0.05 . 687 78 78 ARG HB2 H 2.484 0.05 . 688 78 78 ARG HB3 H 1.952 0.05 . 689 78 78 ARG HG2 H 1.878 0.05 . 690 78 78 ARG HG3 H 1.714 0.05 . 691 78 78 ARG HD2 H 3.001 0.05 . 692 78 78 ARG HD3 H 3.114 0.05 . 693 78 78 ARG C C 179.144 0.15 . 694 78 78 ARG CA C 60.598 0.15 . 695 78 78 ARG CB C 28.352 0.15 . 696 78 78 ARG CG C 26.063 0.15 . 697 78 78 ARG CD C 43.103 0.15 . 698 78 78 ARG N N 121.960 0.15 . 699 79 79 TYR H H 8.608 0.05 . 700 79 79 TYR HA H 3.878 0.05 . 701 79 79 TYR HB2 H 3.083 0.05 . 702 79 79 TYR HB3 H 2.986 0.05 . 703 79 79 TYR C C 176.080 0.15 . 704 79 79 TYR CA C 63.669 0.15 . 705 79 79 TYR CB C 39.758 0.15 . 706 79 79 TYR N N 120.411 0.15 . 707 80 80 SER H H 8.234 0.05 . 708 80 80 SER HA H 3.880 0.05 . 709 80 80 SER HB3 H 3.930 0.05 . 710 80 80 SER C C 176.794 0.15 . 711 80 80 SER CA C 62.969 0.15 . 712 80 80 SER CB C 63.605 0.15 . 713 80 80 SER N N 113.726 0.15 . 714 81 81 LYS H H 7.958 0.05 . 715 81 81 LYS HA H 4.029 0.05 . 716 81 81 LYS HB3 H 1.904 0.05 . 717 81 81 LYS HG3 H 1.357 0.05 . 718 81 81 LYS HD3 H 1.570 0.05 . 719 81 81 LYS HE3 H 2.866 0.05 . 720 81 81 LYS C C 179.342 0.15 . 721 81 81 LYS CA C 60.138 0.15 . 722 81 81 LYS CB C 33.238 0.15 . 723 81 81 LYS CG C 25.911 0.15 . 724 81 81 LYS CD C 30.174 0.15 . 725 81 81 LYS CE C 43.150 0.15 . 726 81 81 LYS N N 121.920 0.15 . 727 82 82 GLU H H 8.310 0.05 . 728 82 82 GLU HA H 3.945 0.05 . 729 82 82 GLU HB2 H 1.963 0.05 . 730 82 82 GLU HB3 H 1.764 0.05 . 731 82 82 GLU HG2 H 2.075 0.05 . 732 82 82 GLU HG3 H 2.578 0.05 . 733 82 82 GLU C C 180.689 0.15 . 734 82 82 GLU CA C 60.920 0.15 . 735 82 82 GLU CB C 30.885 0.15 . 736 82 82 GLU CG C 38.603 0.15 . 737 82 82 GLU N N 119.515 0.15 . 738 83 83 ILE H H 8.887 0.05 . 739 83 83 ILE HA H 3.889 0.05 . 740 83 83 ILE HB H 1.353 0.05 . 741 83 83 ILE HG13 H 1.020 0.05 . 742 83 83 ILE HG2 H 0.753 0.05 . 743 83 83 ILE HD1 H 0.611 0.05 . 744 83 83 ILE C C 177.207 0.15 . 745 83 83 ILE CA C 62.754 0.15 . 746 83 83 ILE CB C 37.651 0.15 . 747 83 83 ILE CG1 C 28.884 0.15 . 748 83 83 ILE CG2 C 19.487 0.15 . 749 83 83 ILE CD1 C 13.445 0.15 . 750 83 83 ILE N N 121.362 0.15 . 751 84 84 GLU H H 7.289 0.05 . 752 84 84 GLU HA H 4.028 0.05 . 753 84 84 GLU HB2 H 2.026 0.05 . 754 84 84 GLU HG3 H 2.271 0.05 . 755 84 84 GLU C C 179.047 0.15 . 756 84 84 GLU CA C 60.045 0.15 . 757 84 84 GLU CB C 30.099 0.15 . 758 84 84 GLU CG C 36.960 0.15 . 759 84 84 GLU N N 122.327 0.15 . 760 85 85 GLU H H 7.545 0.05 . 761 85 85 GLU HA H 3.966 0.05 . 762 85 85 GLU HB2 H 2.009 0.05 . 763 85 85 GLU HG2 H 2.220 0.05 . 764 85 85 GLU HG3 H 2.303 0.05 . 765 85 85 GLU C C 178.614 0.15 . 766 85 85 GLU CA C 59.997 0.15 . 767 85 85 GLU CB C 30.453 0.15 . 768 85 85 GLU CG C 37.034 0.15 . 769 85 85 GLU N N 118.046 0.15 . 770 86 86 TYR H H 8.277 0.05 . 771 86 86 TYR HA H 4.094 0.05 . 772 86 86 TYR HB2 H 2.992 0.05 . 773 86 86 TYR HB3 H 3.082 0.05 . 774 86 86 TYR C C 177.815 0.15 . 775 86 86 TYR CA C 62.072 0.15 . 776 86 86 TYR CB C 39.954 0.15 . 777 86 86 TYR N N 121.050 0.15 . 778 87 87 ARG H H 8.249 0.05 . 779 87 87 ARG HA H 3.877 0.05 . 780 87 87 ARG HB2 H 1.809 0.05 . 781 87 87 ARG HG3 H 1.610 0.05 . 782 87 87 ARG HD2 H 3.076 0.05 . 783 87 87 ARG C C 178.067 0.15 . 784 87 87 ARG CA C 59.513 0.15 . 785 87 87 ARG CB C 31.053 0.15 . 786 87 87 ARG CG C 28.819 0.15 . 787 87 87 ARG CD C 44.600 0.15 . 788 87 87 ARG N N 118.353 0.15 . 789 88 88 LYS H H 7.465 0.05 . 790 88 88 LYS HA H 3.982 0.05 . 791 88 88 LYS HB3 H 1.780 0.05 . 792 88 88 LYS HG3 H 1.338 0.05 . 793 88 88 LYS HD3 H 1.568 0.05 . 794 88 88 LYS HE3 H 2.863 0.05 . 795 88 88 LYS C C 178.050 0.15 . 796 88 88 LYS CA C 59.265 0.15 . 797 88 88 LYS CB C 33.499 0.15 . 798 88 88 LYS CG C 26.185 0.15 . 799 88 88 LYS CD C 30.315 0.15 . 800 88 88 LYS CE C 43.142 0.15 . 801 88 88 LYS N N 118.205 0.15 . 802 89 89 LYS H H 7.580 0.05 . 803 89 89 LYS HA H 4.084 0.05 . 804 89 89 LYS HB3 H 1.649 0.05 . 805 89 89 LYS HG3 H 1.334 0.05 . 806 89 89 LYS HD3 H 1.553 0.05 . 807 89 89 LYS HE3 H 2.853 0.05 . 808 89 89 LYS C C 176.691 0.15 . 809 89 89 LYS CA C 58.188 0.15 . 810 89 89 LYS CB C 33.809 0.15 . 811 89 89 LYS CG C 25.785 0.15 . 812 89 89 LYS CD C 29.972 0.15 . 813 89 89 LYS CE C 43.121 0.15 . 814 89 89 LYS N N 118.341 0.15 . 815 90 90 ASN H H 7.741 0.05 . 816 90 90 ASN HA H 4.563 0.05 . 817 90 90 ASN HB2 H 2.312 0.05 . 818 90 90 ASN HB3 H 2.549 0.05 . 819 90 90 ASN HD21 H 6.996 0.05 . 820 90 90 ASN HD22 H 6.496 0.05 . 821 90 90 ASN C C 174.419 0.15 . 822 90 90 ASN CA C 54.433 0.15 . 823 90 90 ASN CB C 40.182 0.15 . 824 90 90 ASN CG C 176.861 0.15 . 825 90 90 ASN N N 117.604 0.15 . 826 90 90 ASN ND2 N 113.661 0.15 . 827 91 91 GLN H H 7.925 0.05 . 828 91 91 GLN HA H 4.213 0.05 . 829 91 91 GLN HB2 H 1.907 0.05 . 830 91 91 GLN HB3 H 2.056 0.05 . 831 91 91 GLN HG3 H 2.275 0.05 . 832 91 91 GLN HE21 H 6.719 0.05 . 833 91 91 GLN HE22 H 7.487 0.05 . 834 91 91 GLN C C 174.970 0.15 . 835 91 91 GLN CA C 57.011 0.15 . 836 91 91 GLN CB C 30.358 0.15 . 837 91 91 GLN CG C 34.805 0.15 . 838 91 91 GLN CD C 180.724 0.15 . 839 91 91 GLN N N 111.990 0.15 . 840 91 91 GLN NE2 N 112.505 0.15 . 841 92 92 GLU H H 7.927 0.05 . 842 92 92 GLU HA H 4.017 0.05 . 843 92 92 GLU HB2 H 1.784 0.05 . 844 92 92 GLU HB3 H 1.943 0.05 . 845 92 92 GLU HG3 H 2.109 0.05 . 846 92 92 GLU C C 181.150 0.15 . 847 92 92 GLU CA C 59.154 0.15 . 848 92 92 GLU CB C 31.798 0.15 . 849 92 92 GLU CG C 37.928 0.15 . 850 92 92 GLU N N 127.233 0.15 . stop_ save_