data_25830 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Lipid Transfer Protein From Pea Pisum Sativum ; _BMRB_accession_number 25830 _BMRB_flat_file_name bmr25830.str _Entry_type original _Submission_date 2015-09-30 _Accession_date 2015-09-30 _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 Paramonov Alexander S. . 2 Rumynskiy Eugene I. . 3 Bogdanov Ivan V. . 4 Ovchinnikova Tatiana V. . 5 Shenkarev Zakhar O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 509 "13C chemical shifts" 379 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-23 original BMRB . stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel lipid transfer protein from the pea Pisum sativum: isolation, recombinant expression, solution structure, antifungal activity, lipid binding, and allergenic properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27137920 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bogdanov Ivan V. . 2 Shenkarev Zakhar O. . 3 Paramonov Alexander S. . 4 Rumynskiy Eugene I. . 5 Finkina Ekaterina I. . 6 Melnikova Daria N. . 7 Arseniev Alexander S. . 8 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation 'BMC Plant Biol.' _Journal_volume 16 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 107 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lipid Transfer Protein From Pea Pisum Sativum' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PS-LTP1 $Ps-LTP1 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_Ps-LTP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ps-LTP1 _Molecular_mass 9546.055 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; ALSCGTVSADLAPCVTYLQA PNNASPPPPCCAGVKKLLAA ATTTPDRQAACNCLKSAAGS IPKLNTNNAAALPGKCGVSI PYKISTSTNCNTVRF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 LEU 3 3 SER 4 4 CYS 5 5 GLY 6 6 THR 7 7 VAL 8 8 SER 9 9 ALA 10 10 ASP 11 11 LEU 12 12 ALA 13 13 PRO 14 14 CYS 15 15 VAL 16 16 THR 17 17 TYR 18 18 LEU 19 19 GLN 20 20 ALA 21 21 PRO 22 22 ASN 23 23 ASN 24 24 ALA 25 25 SER 26 26 PRO 27 27 PRO 28 28 PRO 29 29 PRO 30 30 CYS 31 31 CYS 32 32 ALA 33 33 GLY 34 34 VAL 35 35 LYS 36 36 LYS 37 37 LEU 38 38 LEU 39 39 ALA 40 40 ALA 41 41 ALA 42 42 THR 43 43 THR 44 44 THR 45 45 PRO 46 46 ASP 47 47 ARG 48 48 GLN 49 49 ALA 50 50 ALA 51 51 CYS 52 52 ASN 53 53 CYS 54 54 LEU 55 55 LYS 56 56 SER 57 57 ALA 58 58 ALA 59 59 GLY 60 60 SER 61 61 ILE 62 62 PRO 63 63 LYS 64 64 LEU 65 65 ASN 66 66 THR 67 67 ASN 68 68 ASN 69 69 ALA 70 70 ALA 71 71 ALA 72 72 LEU 73 73 PRO 74 74 GLY 75 75 LYS 76 76 CYS 77 77 GLY 78 78 VAL 79 79 SER 80 80 ILE 81 81 PRO 82 82 TYR 83 83 LYS 84 84 ILE 85 85 SER 86 86 THR 87 87 SER 88 88 THR 89 89 ASN 90 90 CYS 91 91 ASN 92 92 THR 93 93 VAL 94 94 ARG 95 95 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB KJ569141 Ps-LTP1 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant $Ps-LTP1 pea 3888 Eukaryota Viridiplantae Pisum sativum 'Sacharniy 2' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Ps-LTP1 'recombinant technology' . Escherichia coli BL21 Star(DE3) pET-His8-TrxL-Ps-LTP1 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 $Ps-LTP1 1 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 5.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMS C 13 'methyl carbon' ppm 0 na direct . . . 1 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HNCACB' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' 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 PS-LTP1 _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 ALA HA H 4.125 0.010 1 2 1 1 ALA HB H 1.432 0.010 1 3 1 1 ALA C C 170.618 0.100 1 4 1 1 ALA CA C 48.976 0.100 1 5 1 1 ALA CB C 16.692 0.100 1 6 2 2 LEU H H 8.368 0.010 1 7 2 2 LEU HA H 4.344 0.010 1 8 2 2 LEU HB2 H 1.398 0.010 1 9 2 2 LEU HB3 H 1.590 0.010 1 10 2 2 LEU HG H 1.499 0.010 1 11 2 2 LEU HD1 H 0.836 0.010 1 12 2 2 LEU HD2 H 0.726 0.010 1 13 2 2 LEU C C 172.388 0.100 1 14 2 2 LEU CA C 52.560 0.100 1 15 2 2 LEU CB C 40.603 0.100 1 16 2 2 LEU CG C 24.244 0.100 1 17 2 2 LEU CD1 C 21.767 0.100 1 18 2 2 LEU CD2 C 22.882 0.100 1 19 2 2 LEU N N 123.438 0.100 1 20 3 3 SER H H 8.550 0.010 1 21 3 3 SER HA H 4.748 0.010 1 22 3 3 SER HB2 H 4.087 0.010 2 23 3 3 SER HB3 H 3.909 0.010 2 24 3 3 SER C C 173.163 0.100 1 25 3 3 SER CA C 53.523 0.100 1 26 3 3 SER CB C 62.412 0.100 1 27 3 3 SER N N 119.868 0.100 1 28 4 4 CYS H H 9.222 0.010 1 29 4 4 CYS HA H 4.586 0.010 1 30 4 4 CYS HB2 H 2.803 0.010 1 31 4 4 CYS HB3 H 3.487 0.010 1 32 4 4 CYS C C 175.067 0.100 1 33 4 4 CYS CA C 52.166 0.100 1 34 4 4 CYS CB C 30.372 0.100 1 35 4 4 CYS N N 120.408 0.100 1 36 5 5 GLY H H 8.721 0.010 1 37 5 5 GLY HA2 H 3.847 0.010 1 38 5 5 GLY HA3 H 3.943 0.010 1 39 5 5 GLY C C 174.023 0.100 1 40 5 5 GLY CA C 44.577 0.100 1 41 5 5 GLY N N 110.663 0.100 1 42 6 6 THR H H 7.676 0.010 1 43 6 6 THR HA H 4.031 0.010 1 44 6 6 THR HB H 4.301 0.010 1 45 6 6 THR HG2 H 1.183 0.010 1 46 6 6 THR C C 172.782 0.100 1 47 6 6 THR CA C 62.801 0.100 1 48 6 6 THR CB C 65.896 0.100 1 49 6 6 THR CG2 C 19.261 0.100 1 50 6 6 THR N N 118.884 0.100 1 51 7 7 VAL H H 7.280 0.010 1 52 7 7 VAL HA H 3.607 0.010 1 53 7 7 VAL HB H 2.189 0.010 1 54 7 7 VAL HG1 H 0.809 0.010 1 55 7 7 VAL HG2 H 1.020 0.010 1 56 7 7 VAL C C 174.356 0.100 1 57 7 7 VAL CA C 63.774 0.100 1 58 7 7 VAL CB C 28.610 0.100 1 59 7 7 VAL CG1 C 18.347 0.100 1 60 7 7 VAL CG2 C 20.018 0.100 1 61 7 7 VAL N N 120.789 0.100 1 62 8 8 SER H H 8.501 0.010 1 63 8 8 SER HA H 3.858 0.010 1 64 8 8 SER HB2 H 3.873 0.010 1 65 8 8 SER HB3 H 3.873 0.010 1 66 8 8 SER C C 173.948 0.100 1 67 8 8 SER CA C 59.791 0.100 1 68 8 8 SER CB C 59.242 0.100 1 69 8 8 SER N N 114.047 0.100 1 70 9 9 ALA H H 7.685 0.010 1 71 9 9 ALA HA H 4.165 0.010 1 72 9 9 ALA HB H 1.454 0.010 1 73 9 9 ALA C C 177.740 0.100 1 74 9 9 ALA CA C 52.218 0.100 1 75 9 9 ALA CB C 15.348 0.100 1 76 9 9 ALA N N 123.669 0.100 1 77 10 10 ASP H H 8.161 0.010 1 78 10 10 ASP HA H 4.414 0.010 1 79 10 10 ASP HB2 H 2.830 0.010 1 80 10 10 ASP HB3 H 2.830 0.010 1 81 10 10 ASP C C 173.327 0.100 1 82 10 10 ASP CA C 53.357 0.100 1 83 10 10 ASP CB C 35.579 0.100 1 84 10 10 ASP N N 118.653 0.100 1 85 11 11 LEU H H 7.731 0.010 1 86 11 11 LEU HA H 4.183 0.010 1 87 11 11 LEU HB2 H 1.574 0.010 2 88 11 11 LEU HB3 H 1.421 0.010 2 89 11 11 LEU HG H 1.717 0.010 1 90 11 11 LEU HD1 H 0.612 0.010 2 91 11 11 LEU HD2 H 0.657 0.010 2 92 11 11 LEU C C 175.206 0.100 1 93 11 11 LEU CA C 51.360 0.100 1 94 11 11 LEU CB C 40.185 0.100 1 95 11 11 LEU CG C 24.393 0.100 1 96 11 11 LEU CD1 C 21.149 0.100 1 97 11 11 LEU CD2 C 21.256 0.100 1 98 11 11 LEU N N 115.104 0.100 1 99 12 12 ALA H H 7.481 0.010 1 100 12 12 ALA HA H 4.309 0.010 1 101 12 12 ALA HB H 1.565 0.010 1 102 12 12 ALA C C 174.540 0.100 1 103 12 12 ALA CA C 54.075 0.100 1 104 12 12 ALA CB C 13.256 0.100 1 105 12 12 ALA N N 124.133 0.100 1 106 13 13 PRO HA H 4.674 0.010 1 107 13 13 PRO HB2 H 2.422 0.010 2 108 13 13 PRO HB3 H 1.373 0.010 2 109 13 13 PRO HG2 H 1.910 0.010 2 110 13 13 PRO HG3 H 1.986 0.010 2 111 13 13 PRO HD2 H 3.721 0.010 2 112 13 13 PRO HD3 H 3.683 0.010 2 113 13 13 PRO C C 174.824 0.100 1 114 13 13 PRO CA C 61.982 0.100 1 115 13 13 PRO CB C 28.804 0.100 1 116 13 13 PRO CG C 25.510 0.100 1 117 13 13 PRO CD C 48.326 0.100 1 118 14 14 CYS H H 8.938 0.010 1 119 14 14 CYS HA H 4.722 0.010 1 120 14 14 CYS HB2 H 3.258 0.010 1 121 14 14 CYS HB3 H 3.189 0.010 1 122 14 14 CYS C C 172.376 0.100 1 123 14 14 CYS CA C 51.481 0.100 1 124 14 14 CYS CB C 39.508 0.100 1 125 14 14 CYS N N 114.225 0.100 1 126 15 15 VAL H H 7.767 0.010 1 127 15 15 VAL HA H 3.350 0.010 1 128 15 15 VAL HB H 2.143 0.010 1 129 15 15 VAL HG1 H 0.849 0.010 1 130 15 15 VAL HG2 H 1.078 0.010 1 131 15 15 VAL C C 173.644 0.100 1 132 15 15 VAL CA C 66.608 0.100 1 133 15 15 VAL CB C 28.692 0.100 1 134 15 15 VAL CG1 C 18.097 0.100 1 135 15 15 VAL CG2 C 20.753 0.100 1 136 15 15 VAL N N 122.488 0.100 1 137 16 16 THR H H 8.258 0.010 1 138 16 16 THR HA H 4.012 0.010 1 139 16 16 THR HB H 4.261 0.010 1 140 16 16 THR HG2 H 1.277 0.010 1 141 16 16 THR C C 175.021 0.100 1 142 16 16 THR CA C 63.879 0.100 1 143 16 16 THR CB C 65.364 0.100 1 144 16 16 THR CG2 C 19.524 0.100 1 145 16 16 THR N N 112.169 0.100 1 146 17 17 TYR H H 8.280 0.010 1 147 17 17 TYR HA H 4.265 0.010 1 148 17 17 TYR HB2 H 3.285 0.010 1 149 17 17 TYR HB3 H 3.093 0.010 1 150 17 17 TYR HD1 H 6.800 0.010 1 151 17 17 TYR HD2 H 6.800 0.010 1 152 17 17 TYR HE1 H 6.534 0.010 1 153 17 17 TYR HE2 H 6.534 0.010 1 154 17 17 TYR C C 174.326 0.100 1 155 17 17 TYR CA C 58.001 0.100 1 156 17 17 TYR CB C 35.252 0.100 1 157 17 17 TYR CD2 C 130.617 0.100 1 158 17 17 TYR CE2 C 116.300 0.100 1 159 17 17 TYR N N 124.563 0.100 1 160 18 18 LEU H H 8.394 0.010 1 161 18 18 LEU HA H 3.630 0.010 1 162 18 18 LEU HB2 H 2.026 0.010 1 163 18 18 LEU HB3 H 1.438 0.010 1 164 18 18 LEU HG H 1.943 0.010 1 165 18 18 LEU HD1 H 0.671 0.010 2 166 18 18 LEU HD2 H 0.797 0.010 2 167 18 18 LEU C C 172.858 0.100 1 168 18 18 LEU CA C 54.171 0.100 1 169 18 18 LEU CB C 38.310 0.100 1 170 18 18 LEU CG C 24.083 0.100 1 171 18 18 LEU CD1 C 22.475 0.100 1 172 18 18 LEU CD2 C 19.706 0.100 1 173 18 18 LEU N N 119.213 0.100 1 174 19 19 GLN H H 7.319 0.010 1 175 19 19 GLN HA H 4.582 0.010 1 176 19 19 GLN HB2 H 1.981 0.010 2 177 19 19 GLN HB3 H 2.047 0.010 2 178 19 19 GLN HG2 H 2.377 0.010 2 179 19 19 GLN HG3 H 2.148 0.010 2 180 19 19 GLN HE21 H 6.842 0.010 2 181 19 19 GLN HE22 H 7.570 0.010 2 182 19 19 GLN C C 172.754 0.100 1 183 19 19 GLN CA C 52.320 0.100 1 184 19 19 GLN CB C 27.954 0.100 1 185 19 19 GLN CG C 31.283 0.100 1 186 19 19 GLN N N 114.782 0.100 1 187 19 19 GLN NE2 N 111.330 0.100 1 188 20 20 ALA H H 7.292 0.010 1 189 20 20 ALA HA H 4.494 0.010 1 190 20 20 ALA HB H 1.489 0.010 1 191 20 20 ALA C C 171.072 0.100 1 192 20 20 ALA CA C 48.862 0.100 1 193 20 20 ALA CB C 15.610 0.100 1 194 20 20 ALA N N 126.473 0.100 1 195 21 21 PRO HA H 4.440 0.010 1 196 21 21 PRO HB2 H 2.438 0.010 2 197 21 21 PRO HB3 H 1.937 0.010 2 198 21 21 PRO HG2 H 1.916 0.010 2 199 21 21 PRO HG3 H 2.016 0.010 2 200 21 21 PRO HD2 H 3.784 0.010 2 201 21 21 PRO HD3 H 3.521 0.010 2 202 21 21 PRO C C 174.052 0.100 1 203 21 21 PRO CA C 59.522 0.100 1 204 21 21 PRO CB C 29.853 0.100 1 205 21 21 PRO CG C 25.272 0.100 1 206 21 21 PRO CD C 48.160 0.100 1 207 22 22 ASN H H 8.466 0.010 1 208 22 22 ASN HA H 4.754 0.010 1 209 22 22 ASN HB2 H 2.711 0.010 1 210 22 22 ASN HB3 H 2.815 0.010 1 211 22 22 ASN HD21 H 7.456 0.010 1 212 22 22 ASN HD22 H 6.693 0.010 1 213 22 22 ASN C C 173.299 0.100 1 214 22 22 ASN CA C 51.478 0.100 1 215 22 22 ASN CB C 35.291 0.100 1 216 22 22 ASN N N 117.448 0.100 1 217 22 22 ASN ND2 N 109.479 0.100 1 218 23 23 ASN H H 8.187 0.010 1 219 23 23 ASN HA H 4.555 0.010 1 220 23 23 ASN HB2 H 2.825 0.010 2 221 23 23 ASN HB3 H 3.008 0.010 2 222 23 23 ASN HD21 H 7.548 0.010 1 223 23 23 ASN HD22 H 6.816 0.010 1 224 23 23 ASN C C 172.210 0.100 1 225 23 23 ASN CA C 50.626 0.100 1 226 23 23 ASN CB C 34.278 0.100 1 227 23 23 ASN N N 113.171 0.100 1 228 23 23 ASN ND2 N 112.190 0.100 1 229 24 24 ALA H H 7.381 0.010 1 230 24 24 ALA HA H 4.394 0.010 1 231 24 24 ALA HB H 1.529 0.010 1 232 24 24 ALA C C 173.708 0.100 1 233 24 24 ALA CA C 49.696 0.100 1 234 24 24 ALA CB C 18.288 0.100 1 235 24 24 ALA N N 122.578 0.100 1 236 25 25 SER H H 8.649 0.010 1 237 25 25 SER HA H 4.922 0.010 1 238 25 25 SER HB2 H 3.617 0.010 1 239 25 25 SER HB3 H 3.771 0.010 1 240 25 25 SER C C 181.107 0.100 1 241 25 25 SER CA C 53.033 0.100 1 242 25 25 SER CB C 61.549 0.100 1 243 25 25 SER N N 115.237 0.100 1 244 26 26 PRO HA H 4.014 0.010 1 245 26 26 PRO HB2 H 1.281 0.010 2 246 26 26 PRO HB3 H 0.876 0.010 2 247 26 26 PRO HG2 H 1.182 0.010 2 248 26 26 PRO HG3 H 1.747 0.010 2 249 26 26 PRO HD2 H 3.604 0.010 2 250 26 26 PRO HD3 H 2.964 0.010 2 251 26 26 PRO CA C 57.292 0.100 1 252 26 26 PRO CB C 27.450 0.100 1 253 26 26 PRO CG C 24.162 0.100 1 254 26 26 PRO CD C 47.131 0.100 1 255 27 27 PRO HA H 4.881 0.010 1 256 27 27 PRO HB2 H 2.026 0.010 1 257 27 27 PRO HB3 H 2.427 0.010 1 258 27 27 PRO HG2 H 1.912 0.010 2 259 27 27 PRO HG3 H 2.383 0.010 2 260 27 27 PRO HD2 H 3.993 0.010 2 261 27 27 PRO HD3 H 3.414 0.010 2 262 27 27 PRO CA C 58.500 0.100 1 263 27 27 PRO CB C 28.489 0.100 1 264 27 27 PRO CG C 25.113 0.100 1 265 27 27 PRO CD C 48.062 0.100 1 266 28 28 PRO HA H 4.421 0.010 1 267 28 28 PRO HB2 H 2.352 0.010 2 268 28 28 PRO HB3 H 2.090 0.010 2 269 28 28 PRO HG2 H 2.255 0.010 2 270 28 28 PRO HG3 H 2.062 0.010 2 271 28 28 PRO HD2 H 3.990 0.010 2 272 28 28 PRO HD3 H 3.701 0.010 2 273 28 28 PRO CA C 64.505 0.100 1 274 28 28 PRO CB C 26.217 0.100 1 275 28 28 PRO CG C 24.931 0.100 1 276 28 28 PRO CD C 47.521 0.100 1 277 29 29 PRO HA H 4.477 0.010 1 278 29 29 PRO HB2 H 1.768 0.010 1 279 29 29 PRO HB3 H 2.424 0.010 1 280 29 29 PRO HG2 H 2.039 0.010 1 281 29 29 PRO HG3 H 2.039 0.010 1 282 29 29 PRO HD2 H 3.754 0.010 2 283 29 29 PRO HD3 H 3.385 0.010 2 284 29 29 PRO C C 177.330 0.100 1 285 29 29 PRO CA C 62.883 0.100 1 286 29 29 PRO CB C 28.301 0.100 1 287 29 29 PRO CG C 25.712 0.100 1 288 29 29 PRO CD C 47.927 0.100 1 289 30 30 CYS H H 7.637 0.010 1 290 30 30 CYS HA H 4.456 0.010 1 291 30 30 CYS HB2 H 2.960 0.010 1 292 30 30 CYS HB3 H 3.166 0.010 1 293 30 30 CYS C C 172.260 0.100 1 294 30 30 CYS CA C 55.585 0.100 1 295 30 30 CYS CB C 34.602 0.100 1 296 30 30 CYS N N 114.694 0.100 1 297 31 31 CYS H H 7.083 0.010 1 298 31 31 CYS HA H 4.607 0.010 1 299 31 31 CYS HB2 H 2.711 0.010 1 300 31 31 CYS HB3 H 3.052 0.010 1 301 31 31 CYS C C 174.401 0.100 1 302 31 31 CYS CA C 51.858 0.100 1 303 31 31 CYS CB C 29.979 0.100 1 304 31 31 CYS N N 116.335 0.100 1 305 32 32 ALA H H 8.481 0.010 1 306 32 32 ALA HA H 4.070 0.010 1 307 32 32 ALA HB H 1.412 0.010 1 308 32 32 ALA C C 177.730 0.100 1 309 32 32 ALA CA C 52.557 0.100 1 310 32 32 ALA CB C 15.204 0.100 1 311 32 32 ALA N N 121.738 0.100 1 312 33 33 GLY H H 7.683 0.010 1 313 33 33 GLY HA2 H 3.782 0.010 1 314 33 33 GLY HA3 H 4.244 0.010 1 315 33 33 GLY C C 172.825 0.100 1 316 33 33 GLY CA C 44.748 0.100 1 317 33 33 GLY N N 108.715 0.100 1 318 34 34 VAL H H 8.085 0.010 1 319 34 34 VAL HA H 3.489 0.010 1 320 34 34 VAL HB H 2.119 0.010 1 321 34 34 VAL HG1 H 0.757 0.010 1 322 34 34 VAL HG2 H 0.978 0.010 1 323 34 34 VAL C C 174.764 0.100 1 324 34 34 VAL CA C 63.930 0.100 1 325 34 34 VAL CB C 29.037 0.100 1 326 34 34 VAL CG1 C 18.834 0.100 1 327 34 34 VAL CG2 C 20.697 0.100 1 328 34 34 VAL N N 121.079 0.100 1 329 35 35 LYS H H 8.089 0.010 1 330 35 35 LYS HA H 3.814 0.010 1 331 35 35 LYS HB2 H 1.793 0.010 1 332 35 35 LYS HB3 H 1.793 0.010 1 333 35 35 LYS HG2 H 1.520 0.010 2 334 35 35 LYS HG3 H 1.296 0.010 2 335 35 35 LYS HD2 H 1.585 0.010 1 336 35 35 LYS HD3 H 1.585 0.010 1 337 35 35 LYS HE2 H 2.824 0.010 1 338 35 35 LYS HE3 H 2.824 0.010 1 339 35 35 LYS C C 176.677 0.100 1 340 35 35 LYS CA C 57.849 0.100 1 341 35 35 LYS CB C 29.635 0.100 1 342 35 35 LYS CG C 24.147 0.100 1 343 35 35 LYS CD C 26.746 0.100 1 344 35 35 LYS CE C 39.498 0.100 1 345 35 35 LYS N N 117.845 0.100 1 346 36 36 LYS H H 7.940 0.010 1 347 36 36 LYS HA H 3.946 0.010 1 348 36 36 LYS HB2 H 1.910 0.010 2 349 36 36 LYS HB3 H 1.860 0.010 2 350 36 36 LYS HG2 H 1.364 0.010 2 351 36 36 LYS HG3 H 1.480 0.010 2 352 36 36 LYS HD2 H 1.612 0.010 1 353 36 36 LYS HD3 H 1.612 0.010 1 354 36 36 LYS HE2 H 2.926 0.010 1 355 36 36 LYS HE3 H 2.926 0.010 1 356 36 36 LYS C C 176.481 0.100 1 357 36 36 LYS CA C 56.889 0.100 1 358 36 36 LYS CB C 29.999 0.100 1 359 36 36 LYS CG C 22.244 0.100 1 360 36 36 LYS CD C 27.019 0.100 1 361 36 36 LYS CE C 39.398 0.100 1 362 36 36 LYS N N 120.507 0.100 1 363 37 37 LEU H H 7.882 0.010 1 364 37 37 LEU HA H 4.012 0.010 1 365 37 37 LEU HB2 H 2.067 0.010 1 366 37 37 LEU HB3 H 1.743 0.010 1 367 37 37 LEU HG H 1.767 0.010 1 368 37 37 LEU HD1 H 0.913 0.010 1 369 37 37 LEU HD2 H 0.913 0.010 1 370 37 37 LEU C C 175.490 0.100 1 371 37 37 LEU CA C 55.567 0.100 1 372 37 37 LEU CB C 38.621 0.100 1 373 37 37 LEU CG C 24.487 0.100 1 374 37 37 LEU CD1 C 23.447 0.100 1 375 37 37 LEU CD2 C 22.803 0.100 1 376 37 37 LEU N N 121.929 0.100 1 377 38 38 LEU H H 7.812 0.010 1 378 38 38 LEU HA H 4.050 0.010 1 379 38 38 LEU HB2 H 1.715 0.010 1 380 38 38 LEU HB3 H 1.554 0.010 1 381 38 38 LEU HG H 1.842 0.010 1 382 38 38 LEU HD1 H 0.779 0.010 2 383 38 38 LEU HD2 H 0.826 0.010 2 384 38 38 LEU C C 177.275 0.100 1 385 38 38 LEU CA C 54.535 0.100 1 386 38 38 LEU CB C 38.448 0.100 1 387 38 38 LEU CG C 24.452 0.100 1 388 38 38 LEU CD1 C 22.838 0.100 1 389 38 38 LEU CD2 C 19.471 0.100 1 390 38 38 LEU N N 117.061 0.100 1 391 39 39 ALA H H 7.914 0.010 1 392 39 39 ALA HA H 4.105 0.010 1 393 39 39 ALA HB H 1.415 0.010 1 394 39 39 ALA C C 175.721 0.100 1 395 39 39 ALA CA C 50.910 0.100 1 396 39 39 ALA CB C 15.545 0.100 1 397 39 39 ALA N N 119.986 0.100 1 398 40 40 ALA H H 7.302 0.010 1 399 40 40 ALA HA H 4.266 0.010 1 400 40 40 ALA HB H 1.475 0.010 1 401 40 40 ALA C C 174.416 0.100 1 402 40 40 ALA CA C 49.886 0.100 1 403 40 40 ALA CB C 16.330 0.100 1 404 40 40 ALA N N 118.015 0.100 1 405 41 41 ALA H H 7.304 0.010 1 406 41 41 ALA HA H 4.605 0.010 1 407 41 41 ALA HB H 1.151 0.010 1 408 41 41 ALA C C 172.709 0.100 1 409 41 41 ALA CA C 47.917 0.100 1 410 41 41 ALA CB C 15.072 0.100 1 411 41 41 ALA N N 122.389 0.100 1 412 42 42 THR H H 8.663 0.010 1 413 42 42 THR HA H 4.422 0.010 1 414 42 42 THR HB H 4.330 0.010 1 415 42 42 THR HG2 H 1.145 0.010 1 416 42 42 THR C C 172.086 0.100 1 417 42 42 THR CA C 59.772 0.100 1 418 42 42 THR CB C 66.992 0.100 1 419 42 42 THR CG2 C 19.085 0.100 1 420 42 42 THR N N 113.142 0.100 1 421 43 43 THR H H 7.705 0.010 1 422 43 43 THR HA H 4.704 0.010 1 423 43 43 THR HB H 4.430 0.010 1 424 43 43 THR HG2 H 1.257 0.010 1 425 43 43 THR C C 172.283 0.100 1 426 43 43 THR CA C 56.869 0.100 1 427 43 43 THR CB C 69.211 0.100 1 428 43 43 THR CG2 C 18.987 0.100 1 429 43 43 THR N N 111.501 0.100 1 430 44 44 THR H H 9.305 0.010 1 431 44 44 THR HA H 3.861 0.010 1 432 44 44 THR HB H 4.370 0.010 1 433 44 44 THR HG2 H 1.238 0.010 1 434 44 44 THR CA C 66.420 0.100 1 435 44 44 THR CB C 63.702 0.100 1 436 44 44 THR CG2 C 20.093 0.100 1 437 44 44 THR N N 119.157 0.100 1 438 45 45 PRO HA H 4.345 0.010 1 439 45 45 PRO HB2 H 1.759 0.010 1 440 45 45 PRO HB3 H 2.310 0.010 1 441 45 45 PRO HG2 H 1.937 0.010 2 442 45 45 PRO HG3 H 2.069 0.010 2 443 45 45 PRO HD2 H 3.802 0.010 2 444 45 45 PRO HD3 H 3.714 0.010 2 445 45 45 PRO C C 177.238 0.100 1 446 45 45 PRO CA C 63.192 0.100 1 447 45 45 PRO CB C 28.232 0.100 1 448 45 45 PRO CG C 25.574 0.100 1 449 45 45 PRO CD C 47.071 0.100 1 450 46 46 ASP H H 7.238 0.010 1 451 46 46 ASP HA H 4.571 0.010 1 452 46 46 ASP HB2 H 2.713 0.010 1 453 46 46 ASP HB3 H 2.549 0.010 1 454 46 46 ASP C C 175.358 0.100 1 455 46 46 ASP CA C 54.436 0.100 1 456 46 46 ASP CB C 37.884 0.100 1 457 46 46 ASP N N 117.412 0.100 1 458 47 47 ARG H H 8.383 0.010 1 459 47 47 ARG HA H 3.754 0.010 1 460 47 47 ARG HB2 H 1.458 0.010 2 461 47 47 ARG HB3 H 1.537 0.010 2 462 47 47 ARG HG2 H 1.356 0.010 2 463 47 47 ARG HG3 H 1.279 0.010 2 464 47 47 ARG HD2 H 2.808 0.010 2 465 47 47 ARG HD3 H 2.979 0.010 2 466 47 47 ARG HE H 6.858 0.010 1 467 47 47 ARG C C 176.688 0.100 1 468 47 47 ARG CA C 57.351 0.100 1 469 47 47 ARG CB C 26.606 0.100 1 470 47 47 ARG CG C 26.465 0.100 1 471 47 47 ARG CD C 41.087 0.100 1 472 47 47 ARG N N 122.342 0.100 1 473 47 47 ARG NE N 85.663 0.100 1 474 48 48 GLN H H 8.176 0.010 1 475 48 48 GLN HA H 3.650 0.010 1 476 48 48 GLN HB2 H 2.055 0.010 1 477 48 48 GLN HB3 H 1.924 0.010 1 478 48 48 GLN HG2 H 2.361 0.010 1 479 48 48 GLN HG3 H 2.361 0.010 1 480 48 48 GLN HE21 H 7.421 0.010 1 481 48 48 GLN HE22 H 6.755 0.010 1 482 48 48 GLN C C 175.354 0.100 1 483 48 48 GLN CA C 56.742 0.100 1 484 48 48 GLN CB C 25.406 0.100 1 485 48 48 GLN CG C 31.596 0.100 1 486 48 48 GLN N N 120.813 0.100 1 487 48 48 GLN NE2 N 110.710 0.100 1 488 49 49 ALA H H 8.079 0.010 1 489 49 49 ALA HA H 4.224 0.010 1 490 49 49 ALA HB H 1.559 0.010 1 491 49 49 ALA C C 177.581 0.100 1 492 49 49 ALA CA C 52.410 0.100 1 493 49 49 ALA CB C 15.305 0.100 1 494 49 49 ALA N N 122.476 0.100 1 495 50 50 ALA H H 8.494 0.010 1 496 50 50 ALA HA H 3.686 0.010 1 497 50 50 ALA HB H 1.344 0.010 1 498 50 50 ALA C C 175.478 0.100 1 499 50 50 ALA CA C 53.344 0.100 1 500 50 50 ALA CB C 14.032 0.100 1 501 50 50 ALA N N 121.104 0.100 1 502 51 51 CYS H H 7.466 0.010 1 503 51 51 CYS HA H 4.091 0.010 1 504 51 51 CYS HB2 H 2.348 0.010 1 505 51 51 CYS HB3 H 3.400 0.010 1 506 51 51 CYS C C 173.692 0.100 1 507 51 51 CYS CA C 57.660 0.100 1 508 51 51 CYS CB C 34.278 0.100 1 509 51 51 CYS N N 117.063 0.100 1 510 52 52 ASN H H 8.164 0.010 1 511 52 52 ASN HA H 4.403 0.010 1 512 52 52 ASN HB2 H 2.784 0.010 1 513 52 52 ASN HB3 H 2.696 0.010 1 514 52 52 ASN HD21 H 7.204 0.010 1 515 52 52 ASN HD22 H 7.226 0.010 1 516 52 52 ASN C C 176.290 0.100 1 517 52 52 ASN CA C 54.177 0.100 1 518 52 52 ASN CB C 36.302 0.100 1 519 52 52 ASN N N 120.867 0.100 1 520 52 52 ASN ND2 N 115.041 0.100 1 521 53 53 CYS H H 8.974 0.010 1 522 53 53 CYS HA H 4.543 0.010 1 523 53 53 CYS HB2 H 2.935 0.010 1 524 53 53 CYS HB3 H 2.935 0.010 1 525 53 53 CYS C C 175.294 0.100 1 526 53 53 CYS CA C 53.637 0.100 1 527 53 53 CYS CB C 34.302 0.100 1 528 53 53 CYS N N 119.542 0.100 1 529 54 54 LEU H H 8.794 0.010 1 530 54 54 LEU HA H 3.964 0.010 1 531 54 54 LEU HB2 H 2.230 0.010 1 532 54 54 LEU HB3 H 1.384 0.010 1 533 54 54 LEU HG H 1.716 0.010 1 534 54 54 LEU HD1 H 0.734 0.010 2 535 54 54 LEU HD2 H 0.944 0.010 2 536 54 54 LEU C C 175.082 0.100 1 537 54 54 LEU CA C 55.725 0.100 1 538 54 54 LEU CB C 39.035 0.100 1 539 54 54 LEU CG C 24.754 0.100 1 540 54 54 LEU CD1 C 21.086 0.100 1 541 54 54 LEU CD2 C 22.396 0.100 1 542 54 54 LEU N N 124.510 0.100 1 543 55 55 LYS H H 8.119 0.010 1 544 55 55 LYS HA H 3.929 0.010 1 545 55 55 LYS HB2 H 1.977 0.010 1 546 55 55 LYS HB3 H 1.977 0.010 1 547 55 55 LYS HG2 H 1.749 0.010 2 548 55 55 LYS HG3 H 1.371 0.010 2 549 55 55 LYS HD2 H 1.746 0.010 2 550 55 55 LYS HD3 H 1.905 0.010 2 551 55 55 LYS HE2 H 3.039 0.010 1 552 55 55 LYS HE3 H 3.039 0.010 1 553 55 55 LYS C C 176.860 0.100 1 554 55 55 LYS CA C 57.089 0.100 1 555 55 55 LYS CB C 30.420 0.100 1 556 55 55 LYS CG C 21.773 0.100 1 557 55 55 LYS CD C 27.683 0.100 1 558 55 55 LYS CE C 39.948 0.100 1 559 55 55 LYS N N 120.615 0.100 1 560 56 56 SER H H 7.746 0.010 1 561 56 56 SER HA H 4.202 0.010 1 562 56 56 SER HB2 H 3.969 0.010 1 563 56 56 SER HB3 H 3.969 0.010 1 564 56 56 SER C C 175.009 0.100 1 565 56 56 SER CA C 58.397 0.100 1 566 56 56 SER CB C 60.063 0.100 1 567 56 56 SER N N 113.653 0.100 1 568 57 57 ALA H H 8.370 0.010 1 569 57 57 ALA HA H 4.073 0.010 1 570 57 57 ALA HB H 1.344 0.010 1 571 57 57 ALA C C 177.735 0.100 1 572 57 57 ALA CA C 52.222 0.100 1 573 57 57 ALA CB C 14.710 0.100 1 574 57 57 ALA N N 125.184 0.100 1 575 58 58 ALA H H 8.355 0.010 1 576 58 58 ALA HA H 3.873 0.010 1 577 58 58 ALA HB H 1.270 0.010 1 578 58 58 ALA C C 176.201 0.100 1 579 58 58 ALA CA C 52.154 0.100 1 580 58 58 ALA CB C 13.944 0.100 1 581 58 58 ALA N N 119.288 0.100 1 582 59 59 GLY H H 7.613 0.010 1 583 59 59 GLY HA2 H 3.976 0.010 1 584 59 59 GLY HA3 H 3.848 0.010 1 585 59 59 GLY C C 171.619 0.100 1 586 59 59 GLY CA C 43.245 0.100 1 587 59 59 GLY N N 101.896 0.100 1 588 60 60 SER H H 7.570 0.010 1 589 60 60 SER HA H 4.548 0.010 1 590 60 60 SER HB2 H 3.916 0.010 1 591 60 60 SER HB3 H 3.916 0.010 1 592 60 60 SER C C 171.232 0.100 1 593 60 60 SER CA C 55.817 0.100 1 594 60 60 SER CB C 61.793 0.100 1 595 60 60 SER N N 114.297 0.100 1 596 61 61 ILE H H 7.222 0.010 1 597 61 61 ILE HA H 4.272 0.010 1 598 61 61 ILE HB H 1.827 0.010 1 599 61 61 ILE HG12 H 1.809 0.010 2 600 61 61 ILE HG13 H 1.038 0.010 2 601 61 61 ILE HG2 H 0.759 0.010 1 602 61 61 ILE HD1 H 0.704 0.010 1 603 61 61 ILE C C 170.966 0.100 1 604 61 61 ILE CA C 56.364 0.100 1 605 61 61 ILE CB C 36.307 0.100 1 606 61 61 ILE CG1 C 24.697 0.100 1 607 61 61 ILE CG2 C 14.078 0.100 1 608 61 61 ILE CD1 C 11.430 0.100 1 609 61 61 ILE N N 125.096 0.100 1 610 62 62 PRO HA H 4.317 0.010 1 611 62 62 PRO HB2 H 2.285 0.010 2 612 62 62 PRO HB3 H 1.770 0.010 2 613 62 62 PRO HG2 H 1.947 0.010 1 614 62 62 PRO HG3 H 1.947 0.010 1 615 62 62 PRO HD2 H 3.515 0.010 2 616 62 62 PRO HD3 H 4.108 0.010 2 617 62 62 PRO C C 173.935 0.100 1 618 62 62 PRO CA C 60.634 0.100 1 619 62 62 PRO CB C 29.399 0.100 1 620 62 62 PRO CG C 24.718 0.100 1 621 62 62 PRO CD C 48.384 0.100 1 622 63 63 LYS H H 8.584 0.010 1 623 63 63 LYS HA H 3.916 0.010 1 624 63 63 LYS HB2 H 1.809 0.010 1 625 63 63 LYS HB3 H 1.882 0.010 1 626 63 63 LYS HG2 H 1.306 0.010 1 627 63 63 LYS HG3 H 1.306 0.010 1 628 63 63 LYS HD2 H 1.615 0.010 2 629 63 63 LYS HD3 H 1.655 0.010 2 630 63 63 LYS HE2 H 2.929 0.010 1 631 63 63 LYS HE3 H 2.929 0.010 1 632 63 63 LYS C C 172.800 0.100 1 633 63 63 LYS CA C 53.303 0.100 1 634 63 63 LYS CB C 26.973 0.100 1 635 63 63 LYS CG C 22.405 0.100 1 636 63 63 LYS CD C 26.429 0.100 1 637 63 63 LYS CE C 39.500 0.100 1 638 63 63 LYS N N 115.837 0.100 1 639 64 64 LEU H H 7.116 0.010 1 640 64 64 LEU HA H 3.625 0.010 1 641 64 64 LEU HB2 H 1.693 0.010 1 642 64 64 LEU HB3 H 1.610 0.010 1 643 64 64 LEU HG H 1.296 0.010 1 644 64 64 LEU HD1 H 0.909 0.010 2 645 64 64 LEU HD2 H 0.932 0.010 2 646 64 64 LEU C C 173.690 0.100 1 647 64 64 LEU CA C 53.929 0.100 1 648 64 64 LEU CB C 39.878 0.100 1 649 64 64 LEU CG C 24.029 0.100 1 650 64 64 LEU CD1 C 23.484 0.100 1 651 64 64 LEU CD2 C 22.849 0.100 1 652 64 64 LEU N N 118.672 0.100 1 653 65 65 ASN H H 9.348 0.010 1 654 65 65 ASN HA H 4.879 0.010 1 655 65 65 ASN HB2 H 2.716 0.010 1 656 65 65 ASN HB3 H 3.042 0.010 1 657 65 65 ASN HD21 H 8.452 0.010 1 658 65 65 ASN HD22 H 7.536 0.010 1 659 65 65 ASN C C 174.338 0.100 1 660 65 65 ASN CA C 48.862 0.100 1 661 65 65 ASN CB C 34.238 0.100 1 662 65 65 ASN N N 125.562 0.100 1 663 65 65 ASN ND2 N 112.629 0.100 1 664 66 66 THR H H 8.735 0.010 1 665 66 66 THR HA H 3.840 0.010 1 666 66 66 THR HB H 4.336 0.010 1 667 66 66 THR HG2 H 1.331 0.010 1 668 66 66 THR C C 174.820 0.100 1 669 66 66 THR CA C 62.576 0.100 1 670 66 66 THR CB C 65.348 0.100 1 671 66 66 THR CG2 C 19.489 0.100 1 672 66 66 THR N N 118.448 0.100 1 673 67 67 ASN H H 8.229 0.010 1 674 67 67 ASN HA H 4.460 0.010 1 675 67 67 ASN HB2 H 2.842 0.010 2 676 67 67 ASN HB3 H 2.906 0.010 2 677 67 67 ASN HD21 H 7.555 0.010 1 678 67 67 ASN HD22 H 7.168 0.010 1 679 67 67 ASN C C 174.825 0.100 1 680 67 67 ASN CA C 53.781 0.100 1 681 67 67 ASN CB C 35.495 0.100 1 682 67 67 ASN N N 121.545 0.100 1 683 67 67 ASN ND2 N 115.545 0.100 1 684 68 68 ASN H H 7.153 0.010 1 685 68 68 ASN HA H 4.463 0.010 1 686 68 68 ASN HB2 H 2.449 0.010 1 687 68 68 ASN HB3 H 2.021 0.010 1 688 68 68 ASN HD21 H 6.506 0.010 1 689 68 68 ASN HD22 H 6.195 0.010 1 690 68 68 ASN C C 175.357 0.100 1 691 68 68 ASN CA C 52.009 0.100 1 692 68 68 ASN CB C 32.853 0.100 1 693 68 68 ASN N N 122.399 0.100 1 694 68 68 ASN ND2 N 109.146 0.100 1 695 69 69 ALA H H 7.942 0.010 1 696 69 69 ALA HA H 3.930 0.010 1 697 69 69 ALA HB H 1.472 0.010 1 698 69 69 ALA C C 175.919 0.100 1 699 69 69 ALA CA C 53.087 0.100 1 700 69 69 ALA CB C 14.867 0.100 1 701 69 69 ALA N N 123.588 0.100 1 702 70 70 ALA H H 7.574 0.010 1 703 70 70 ALA HA H 4.250 0.010 1 704 70 70 ALA HB H 1.555 0.010 1 705 70 70 ALA C C 176.704 0.100 1 706 70 70 ALA CA C 51.706 0.100 1 707 70 70 ALA CB C 15.507 0.100 1 708 70 70 ALA N N 117.736 0.100 1 709 71 71 ALA H H 7.676 0.010 1 710 71 71 ALA HA H 4.321 0.010 1 711 71 71 ALA HB H 1.532 0.010 1 712 71 71 ALA C C 175.190 0.100 1 713 71 71 ALA CA C 50.142 0.100 1 714 71 71 ALA CB C 16.908 0.100 1 715 71 71 ALA N N 117.858 0.100 1 716 72 72 LEU H H 7.494 0.010 1 717 72 72 LEU HA H 4.097 0.010 1 718 72 72 LEU HB2 H 2.055 0.010 1 719 72 72 LEU HB3 H 2.135 0.010 1 720 72 72 LEU HG H 1.324 0.010 1 721 72 72 LEU HD1 H 0.880 0.010 2 722 72 72 LEU HD2 H 0.914 0.010 2 723 72 72 LEU C C 170.406 0.100 1 724 72 72 LEU CA C 57.688 0.100 1 725 72 72 LEU CB C 36.632 0.100 1 726 72 72 LEU CG C 25.015 0.100 1 727 72 72 LEU CD1 C 22.780 0.100 1 728 72 72 LEU CD2 C 22.048 0.100 1 729 72 72 LEU N N 117.566 0.100 1 730 73 73 PRO HA H 3.793 0.010 1 731 73 73 PRO HB2 H 2.016 0.010 2 732 73 73 PRO HB3 H 1.844 0.010 2 733 73 73 PRO HG2 H 1.592 0.010 2 734 73 73 PRO HG3 H 2.383 0.010 2 735 73 73 PRO HD2 H 3.754 0.010 2 736 73 73 PRO HD3 H 3.651 0.010 2 737 73 73 PRO C C 176.416 0.100 1 738 73 73 PRO CA C 64.431 0.100 1 739 73 73 PRO CB C 27.928 0.100 1 740 73 73 PRO CG C 26.376 0.100 1 741 73 73 PRO CD C 46.717 0.100 1 742 74 74 GLY H H 8.374 0.010 1 743 74 74 GLY HA2 H 3.892 0.010 1 744 74 74 GLY HA3 H 3.892 0.010 1 745 74 74 GLY C C 176.081 0.100 1 746 74 74 GLY CA C 44.577 0.100 1 747 74 74 GLY N N 106.170 0.100 1 748 75 75 LYS H H 8.417 0.010 1 749 75 75 LYS HA H 4.162 0.010 1 750 75 75 LYS HB2 H 1.859 0.010 1 751 75 75 LYS HB3 H 1.595 0.010 1 752 75 75 LYS HG2 H 1.489 0.010 2 753 75 75 LYS HG3 H 1.627 0.010 2 754 75 75 LYS HD2 H 1.732 0.010 1 755 75 75 LYS HD3 H 1.732 0.010 1 756 75 75 LYS HE2 H 2.995 0.010 2 757 75 75 LYS HE3 H 3.183 0.010 2 758 75 75 LYS C C 175.735 0.100 1 759 75 75 LYS CA C 56.053 0.100 1 760 75 75 LYS CB C 30.087 0.100 1 761 75 75 LYS CG C 23.718 0.100 1 762 75 75 LYS CD C 26.644 0.100 1 763 75 75 LYS CE C 39.748 0.100 1 764 75 75 LYS N N 121.379 0.100 1 765 76 76 CYS H H 7.756 0.010 1 766 76 76 CYS HA H 4.895 0.010 1 767 76 76 CYS HB2 H 2.622 0.010 1 768 76 76 CYS HB3 H 3.118 0.010 1 769 76 76 CYS C C 172.300 0.100 1 770 76 76 CYS CA C 49.730 0.100 1 771 76 76 CYS CB C 32.817 0.100 1 772 76 76 CYS N N 115.021 0.100 1 773 77 77 GLY H H 7.894 0.010 1 774 77 77 GLY HA2 H 4.010 0.010 2 775 77 77 GLY HA3 H 3.854 0.010 2 776 77 77 GLY C C 171.753 0.100 1 777 77 77 GLY CA C 43.794 0.100 1 778 77 77 GLY N N 109.352 0.100 1 779 78 78 VAL H H 8.137 0.010 1 780 78 78 VAL HA H 4.491 0.010 1 781 78 78 VAL HB H 1.919 0.010 1 782 78 78 VAL HG1 H 0.730 0.010 1 783 78 78 VAL HG2 H 0.616 0.010 1 784 78 78 VAL C C 171.256 0.100 1 785 78 78 VAL CA C 56.800 0.100 1 786 78 78 VAL CB C 31.741 0.100 1 787 78 78 VAL CG1 C 19.147 0.100 1 788 78 78 VAL CG2 C 16.784 0.100 1 789 78 78 VAL N N 115.528 0.100 1 790 79 79 SER H H 8.124 0.010 1 791 79 79 SER HA H 4.583 0.010 1 792 79 79 SER HB2 H 3.615 0.010 1 793 79 79 SER HB3 H 3.573 0.010 1 794 79 79 SER C C 170.681 0.100 1 795 79 79 SER CA C 54.258 0.100 1 796 79 79 SER CB C 61.468 0.100 1 797 79 79 SER N N 116.418 0.100 1 798 80 80 ILE H H 8.089 0.010 1 799 80 80 ILE HA H 4.639 0.010 1 800 80 80 ILE HB H 1.241 0.010 1 801 80 80 ILE HG12 H 0.631 0.010 2 802 80 80 ILE HG13 H 1.411 0.010 2 803 80 80 ILE HG2 H 0.720 0.010 1 804 80 80 ILE HD1 H 0.301 0.010 1 805 80 80 ILE C C 172.830 0.100 1 806 80 80 ILE CA C 55.333 0.100 1 807 80 80 ILE CB C 38.093 0.100 1 808 80 80 ILE CG1 C 22.874 0.100 1 809 80 80 ILE CG2 C 16.490 0.100 1 810 80 80 ILE CD1 C 9.981 0.100 1 811 80 80 ILE N N 120.257 0.100 1 812 81 81 PRO HA H 4.547 0.010 1 813 81 81 PRO HB2 H 2.116 0.010 2 814 81 81 PRO HB3 H 1.985 0.010 2 815 81 81 PRO HG2 H 1.564 0.010 2 816 81 81 PRO HG3 H 2.076 0.010 2 817 81 81 PRO HD2 H 3.461 0.010 2 818 81 81 PRO HD3 H 3.716 0.010 2 819 81 81 PRO C C 171.325 0.100 1 820 81 81 PRO CA C 60.903 0.100 1 821 81 81 PRO CB C 27.693 0.100 1 822 81 81 PRO CG C 24.536 0.100 1 823 81 81 PRO CD C 47.837 0.100 1 824 82 82 TYR H H 6.642 0.010 1 825 82 82 TYR HA H 4.732 0.010 1 826 82 82 TYR HB2 H 2.876 0.010 1 827 82 82 TYR HB3 H 2.876 0.010 1 828 82 82 TYR HD1 H 6.667 0.010 1 829 82 82 TYR HD2 H 6.667 0.010 1 830 82 82 TYR HE1 H 6.771 0.010 1 831 82 82 TYR HE2 H 6.771 0.010 1 832 82 82 TYR C C 170.187 0.100 1 833 82 82 TYR CA C 51.930 0.100 1 834 82 82 TYR CB C 37.275 0.100 1 835 82 82 TYR CD1 C 131.427 0.100 1 836 82 82 TYR CE1 C 115.246 0.100 1 837 82 82 TYR N N 115.259 0.100 1 838 83 83 LYS H H 8.301 0.010 1 839 83 83 LYS HA H 4.464 0.010 1 840 83 83 LYS HB2 H 1.637 0.010 2 841 83 83 LYS HB3 H 1.574 0.010 2 842 83 83 LYS HG2 H 1.344 0.010 2 843 83 83 LYS HG3 H 1.452 0.010 2 844 83 83 LYS HD2 H 1.619 0.010 2 845 83 83 LYS HD3 H 1.662 0.010 2 846 83 83 LYS HE2 H 2.938 0.010 1 847 83 83 LYS HE3 H 2.938 0.010 1 848 83 83 LYS C C 174.342 0.100 1 849 83 83 LYS CA C 51.653 0.100 1 850 83 83 LYS CB C 31.513 0.100 1 851 83 83 LYS CG C 22.261 0.100 1 852 83 83 LYS CD C 26.496 0.100 1 853 83 83 LYS CE C 39.358 0.100 1 854 83 83 LYS N N 116.992 0.100 1 855 84 84 ILE H H 9.304 0.010 1 856 84 84 ILE HA H 3.913 0.010 1 857 84 84 ILE HB H 1.796 0.010 1 858 84 84 ILE HG12 H 1.798 0.010 2 859 84 84 ILE HG13 H 0.964 0.010 2 860 84 84 ILE HG2 H 0.722 0.010 1 861 84 84 ILE HD1 H 0.892 0.010 1 862 84 84 ILE C C 170.945 0.100 1 863 84 84 ILE CA C 59.761 0.100 1 864 84 84 ILE CB C 33.534 0.100 1 865 84 84 ILE CG1 C 24.593 0.100 1 866 84 84 ILE CG2 C 13.734 0.100 1 867 84 84 ILE CD1 C 10.559 0.100 1 868 84 84 ILE N N 126.906 0.100 1 869 85 85 SER H H 7.256 0.010 1 870 85 85 SER HA H 4.563 0.010 1 871 85 85 SER HB2 H 3.505 0.010 2 872 85 85 SER HB3 H 3.898 0.010 2 873 85 85 SER C C 171.695 0.100 1 874 85 85 SER CA C 53.394 0.100 1 875 85 85 SER CB C 61.638 0.100 1 876 85 85 SER N N 120.246 0.100 1 877 86 86 THR H H 8.819 0.010 1 878 86 86 THR HA H 4.147 0.010 1 879 86 86 THR HB H 4.399 0.010 1 880 86 86 THR HG2 H 1.237 0.010 1 881 86 86 THR C C 172.663 0.100 1 882 86 86 THR CA C 61.527 0.100 1 883 86 86 THR CB C 65.858 0.100 1 884 86 86 THR CG2 C 19.263 0.100 1 885 86 86 THR N N 115.458 0.100 1 886 87 87 SER H H 8.239 0.010 1 887 87 87 SER HA H 4.524 0.010 1 888 87 87 SER HB2 H 3.794 0.010 2 889 87 87 SER HB3 H 3.897 0.010 2 890 87 87 SER C C 172.010 0.100 1 891 87 87 SER CA C 55.408 0.100 1 892 87 87 SER CB C 61.144 0.100 1 893 87 87 SER N N 114.029 0.100 1 894 88 88 THR H H 7.142 0.010 1 895 88 88 THR HA H 3.808 0.010 1 896 88 88 THR HB H 4.087 0.010 1 897 88 88 THR HG2 H 1.088 0.010 1 898 88 88 THR C C 181.273 0.100 1 899 88 88 THR CA C 61.409 0.100 1 900 88 88 THR CB C 67.556 0.100 1 901 88 88 THR CG2 C 19.243 0.100 1 902 88 88 THR N N 120.831 0.100 1 903 89 89 ASN H H 8.754 0.010 1 904 89 89 ASN HA H 4.819 0.010 1 905 89 89 ASN HB2 H 3.085 0.010 1 906 89 89 ASN HB3 H 2.668 0.010 1 907 89 89 ASN HD21 H 7.486 0.010 1 908 89 89 ASN HD22 H 7.004 0.010 1 909 89 89 ASN C C 173.325 0.100 1 910 89 89 ASN CA C 48.483 0.100 1 911 89 89 ASN CB C 34.958 0.100 1 912 89 89 ASN N N 124.818 0.100 1 913 89 89 ASN ND2 N 111.412 0.100 1 914 90 90 CYS H H 8.790 0.010 1 915 90 90 CYS HA H 4.174 0.010 1 916 90 90 CYS HB2 H 2.957 0.010 1 917 90 90 CYS HB3 H 2.823 0.010 1 918 90 90 CYS C C 172.573 0.100 1 919 90 90 CYS CA C 54.158 0.100 1 920 90 90 CYS CB C 36.687 0.100 1 921 90 90 CYS N N 123.361 0.100 1 922 91 91 ASN H H 8.320 0.010 1 923 91 91 ASN HA H 4.578 0.010 1 924 91 91 ASN HB2 H 2.827 0.010 2 925 91 91 ASN HB3 H 2.882 0.010 2 926 91 91 ASN HD21 H 7.551 0.010 1 927 91 91 ASN HD22 H 6.941 0.010 1 928 91 91 ASN C C 173.584 0.100 1 929 91 91 ASN CA C 52.264 0.100 1 930 91 91 ASN CB C 35.690 0.100 1 931 91 91 ASN N N 115.199 0.100 1 932 91 91 ASN ND2 N 113.059 0.100 1 933 92 92 THR H H 7.338 0.010 1 934 92 92 THR HA H 4.388 0.010 1 935 92 92 THR HB H 4.418 0.010 1 936 92 92 THR HG2 H 1.061 0.010 1 937 92 92 THR C C 171.702 0.100 1 938 92 92 THR CA C 58.280 0.100 1 939 92 92 THR CB C 66.107 0.100 1 940 92 92 THR CG2 C 18.726 0.100 1 941 92 92 THR N N 107.497 0.100 1 942 93 93 VAL H H 6.806 0.010 1 943 93 93 VAL HA H 3.667 0.010 1 944 93 93 VAL HB H 1.584 0.010 1 945 93 93 VAL HG1 H 0.175 0.010 1 946 93 93 VAL HG2 H 0.811 0.010 1 947 93 93 VAL C C 172.207 0.100 1 948 93 93 VAL CA C 59.846 0.100 1 949 93 93 VAL CB C 29.999 0.100 1 950 93 93 VAL CG1 C 18.473 0.100 1 951 93 93 VAL CG2 C 19.212 0.100 1 952 93 93 VAL N N 123.151 0.100 1 953 94 94 ARG H H 8.201 0.010 1 954 94 94 ARG HA H 4.339 0.010 1 955 94 94 ARG HB2 H 1.643 0.010 1 956 94 94 ARG HB3 H 1.784 0.010 1 957 94 94 ARG HG2 H 1.598 0.010 2 958 94 94 ARG HG3 H 1.516 0.010 2 959 94 94 ARG HD2 H 3.151 0.010 1 960 94 94 ARG HD3 H 3.151 0.010 1 961 94 94 ARG HE H 7.105 0.010 1 962 94 94 ARG C C 171.859 0.100 1 963 94 94 ARG CA C 52.395 0.100 1 964 94 94 ARG CB C 26.973 0.100 1 965 94 94 ARG CG C 24.358 0.100 1 966 94 94 ARG CD C 40.616 0.100 1 967 94 94 ARG N N 127.129 0.100 1 968 94 94 ARG NE N 85.126 0.100 1 969 95 95 PHE H H 7.814 0.010 1 970 95 95 PHE HA H 4.301 0.010 1 971 95 95 PHE HB2 H 2.763 0.010 1 972 95 95 PHE HB3 H 3.226 0.010 1 973 95 95 PHE HD1 H 7.282 0.010 1 974 95 95 PHE HD2 H 7.282 0.010 1 975 95 95 PHE HE1 H 7.298 0.010 1 976 95 95 PHE HE2 H 7.298 0.010 1 977 95 95 PHE HZ H 6.963 0.010 1 978 95 95 PHE C C 178.035 0.100 1 979 95 95 PHE CA C 57.874 0.100 1 980 95 95 PHE CB C 38.174 0.100 1 981 95 95 PHE CD1 C 129.852 0.100 1 982 95 95 PHE CE1 C 128.914 0.100 1 983 95 95 PHE CZ C 126.528 0.100 1 984 95 95 PHE N N 128.801 0.100 1 stop_ save_