data_25630 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of nonspecific lipid transfer protein from the dill Anethum graveolens L. ; _BMRB_accession_number 25630 _BMRB_flat_file_name bmr25630.str _Entry_type original _Submission_date 2015-05-19 _Accession_date 2015-05-19 _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 Mineev Konstantin S. . 2 Melnikova Daria N. . 3 Finkina Ekaterina I. . 4 Arseniev Alexander S. . 5 Ovchinnikova Tatiana V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 498 "13C chemical shifts" 361 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-28 original BMRB . stop_ _Original_release_date 2016-03-28 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel lipid transfer protein from the dill Anethum graveolens L.: isolation, structure, heterologous expression, and functional characteristics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26680443 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Melnikova Daria N. . 2 Mineev Konstantin S. . 3 Finkina Ekaterina I. . 4 Arseniev Alexander S. . 5 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 22 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 59 _Page_last 66 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'nonspecific lipid transport protein from the dill Anethum graveolens L.' _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 9541.108 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; LTCGQVTGALAPCLGYLRTA GSVPVPLTCCNGVRGLNNAA RTTIDRRTACNCLKQTANAI ADLNLNAAAGLPAKCGVNIP YKISPSTDCNRVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 THR 3 3 CYS 4 4 GLY 5 5 GLN 6 6 VAL 7 7 THR 8 8 GLY 9 9 ALA 10 10 LEU 11 11 ALA 12 12 PRO 13 13 CYS 14 14 LEU 15 15 GLY 16 16 TYR 17 17 LEU 18 18 ARG 19 19 THR 20 20 ALA 21 21 GLY 22 22 SER 23 23 VAL 24 24 PRO 25 25 VAL 26 26 PRO 27 27 LEU 28 28 THR 29 29 CYS 30 30 CYS 31 31 ASN 32 32 GLY 33 33 VAL 34 34 ARG 35 35 GLY 36 36 LEU 37 37 ASN 38 38 ASN 39 39 ALA 40 40 ALA 41 41 ARG 42 42 THR 43 43 THR 44 44 ILE 45 45 ASP 46 46 ARG 47 47 ARG 48 48 THR 49 49 ALA 50 50 CYS 51 51 ASN 52 52 CYS 53 53 LEU 54 54 LYS 55 55 GLN 56 56 THR 57 57 ALA 58 58 ASN 59 59 ALA 60 60 ILE 61 61 ALA 62 62 ASP 63 63 LEU 64 64 ASN 65 65 LEU 66 66 ASN 67 67 ALA 68 68 ALA 69 69 ALA 70 70 GLY 71 71 LEU 72 72 PRO 73 73 ALA 74 74 LYS 75 75 CYS 76 76 GLY 77 77 VAL 78 78 ASN 79 79 ILE 80 80 PRO 81 81 TYR 82 82 LYS 83 83 ILE 84 84 SER 85 85 PRO 86 86 SER 87 87 THR 88 88 ASP 89 89 CYS 90 90 ASN 91 91 ARG 92 92 VAL 93 93 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity dill 40922 Eukaryota Viridiplantae Anethum graveolens 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 BL21DE3 pET-31b(+) 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 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' glycerol 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_qMDD _Saveframe_category software _Name qMDD _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Orekhov and Mayzel' . . stop_ loop_ _Task processing stop_ _Details . save_ save_nmrPIPE _Saveframe_category software _Name nmrPIPE _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _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' 20 . mM pH 6.0 . 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 TSP C 13 'methyl carbon' ppm 0 internal direct . . . 1 water H 1 protons ppm 4.75 internal direct . . . 1 na N 15 nitrogen ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HNCACB' '3D HNHA' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 1 1 LEU HA H 4.329 0.01 1 2 1 1 LEU HB2 H 1.674 0.01 2 3 1 1 LEU HB3 H 1.572 0.01 2 4 1 1 LEU HG H 1.579 0.01 1 5 1 1 LEU HD1 H 0.833 0.01 2 6 1 1 LEU HD2 H 0.765 0.01 2 7 1 1 LEU CA C 53.967 0.10 1 8 1 1 LEU CB C 42.874 0.10 1 9 1 1 LEU CG C 26.170 0.10 1 10 1 1 LEU CD1 C 23.955 0.10 1 11 1 1 LEU CD2 C 25.562 0.10 1 12 2 2 THR H H 8.298 0.01 1 13 2 2 THR HA H 4.807 0.01 1 14 2 2 THR HB H 4.591 0.01 1 15 2 2 THR HG2 H 1.221 0.01 1 16 2 2 THR C C 175.361 0.10 1 17 2 2 THR CA C 58.659 0.10 1 18 2 2 THR CB C 71.525 0.10 1 19 2 2 THR CG2 C 21.207 0.10 1 20 2 2 THR N N 113.980 0.10 1 21 3 3 CYS H H 9.330 0.01 1 22 3 3 CYS HA H 4.720 0.01 1 23 3 3 CYS HB2 H 2.836 0.01 2 24 3 3 CYS HB3 H 3.354 0.01 2 25 3 3 CYS CA C 54.110 0.10 1 26 3 3 CYS CB C 31.416 0.10 1 27 3 3 CYS N N 116.929 0.10 1 28 4 4 GLY H H 8.739 0.01 1 29 4 4 GLY HA2 H 3.862 0.01 1 30 4 4 GLY HA3 H 3.862 0.01 1 31 4 4 GLY CA C 46.883 0.10 1 32 4 4 GLY N N 110.525 0.10 1 33 5 5 GLN H H 7.651 0.01 1 34 5 5 GLN HA H 4.122 0.01 1 35 5 5 GLN HB2 H 2.371 0.01 2 36 5 5 GLN HB3 H 1.978 0.01 2 37 5 5 GLN HG2 H 2.372 0.01 1 38 5 5 GLN HG3 H 2.372 0.01 1 39 5 5 GLN HE21 H 7.511 0.01 2 40 5 5 GLN HE22 H 6.862 0.01 2 41 5 5 GLN C C 178.604 0.10 1 42 5 5 GLN CA C 58.066 0.10 1 43 5 5 GLN CB C 28.797 0.10 1 44 5 5 GLN CG C 34.285 0.10 1 45 5 5 GLN N N 121.402 0.10 1 46 5 5 GLN NE2 N 111.160 0.10 1 47 6 6 VAL H H 7.566 0.01 1 48 6 6 VAL HA H 3.622 0.01 1 49 6 6 VAL HB H 2.325 0.01 1 50 6 6 VAL HG1 H 0.898 0.01 2 51 6 6 VAL HG2 H 1.025 0.01 2 52 6 6 VAL C C 176.268 0.10 1 53 6 6 VAL CA C 65.939 0.10 1 54 6 6 VAL CB C 31.034 0.10 1 55 6 6 VAL CG1 C 20.860 0.10 1 56 6 6 VAL CG2 C 22.153 0.10 1 57 6 6 VAL N N 120.864 0.10 1 58 7 7 THR H H 8.835 0.01 1 59 7 7 THR HA H 3.697 0.01 1 60 7 7 THR HB H 4.160 0.01 1 61 7 7 THR HG2 H 1.184 0.01 1 62 7 7 THR CA C 65.959 0.10 1 63 7 7 THR CB C 68.108 0.10 1 64 7 7 THR CG2 C 21.835 0.10 1 65 7 7 THR N N 113.871 0.10 1 66 8 8 GLY H H 7.900 0.01 1 67 8 8 GLY HA2 H 3.855 0.01 1 68 8 8 GLY HA3 H 3.855 0.01 1 69 8 8 GLY C C 175.828 0.10 1 70 8 8 GLY CA C 46.675 0.10 1 71 8 8 GLY N N 108.517 0.10 1 72 9 9 ALA H H 7.483 0.01 1 73 9 9 ALA HA H 4.160 0.01 1 74 9 9 ALA HB H 1.491 0.01 1 75 9 9 ALA C C 177.583 0.10 1 76 9 9 ALA CA C 54.053 0.10 1 77 9 9 ALA CB C 17.914 0.10 1 78 9 9 ALA N N 123.446 0.10 1 79 10 10 LEU H H 7.279 0.01 1 80 10 10 LEU HA H 4.156 0.01 1 81 10 10 LEU HB2 H 1.488 0.01 2 82 10 10 LEU HB3 H 1.610 0.01 2 83 10 10 LEU HG H 1.771 0.01 1 84 10 10 LEU HD1 H 0.731 0.01 2 85 10 10 LEU HD2 H 0.684 0.01 2 86 10 10 LEU C C 177.573 0.10 1 87 10 10 LEU CA C 53.384 0.10 1 88 10 10 LEU CB C 42.102 0.10 1 89 10 10 LEU CG C 27.174 0.10 1 90 10 10 LEU CD1 C 23.961 0.10 1 91 10 10 LEU CD2 C 23.374 0.10 1 92 10 10 LEU N N 112.012 0.10 1 93 11 11 ALA H H 7.517 0.01 1 94 11 11 ALA HA H 4.251 0.01 1 95 11 11 ALA HB H 1.567 0.01 1 96 11 11 ALA C C 176.754 0.10 1 97 11 11 ALA CA C 56.645 0.10 1 98 11 11 ALA CB C 15.503 0.10 1 99 11 11 ALA N N 124.705 0.10 1 100 12 12 PRO HA H 4.663 0.01 1 101 12 12 PRO HB2 H 1.479 0.01 2 102 12 12 PRO HB3 H 2.396 0.01 2 103 12 12 PRO HG2 H 1.929 0.01 2 104 12 12 PRO HG3 H 2.002 0.01 2 105 12 12 PRO HD2 H 3.794 0.01 2 106 12 12 PRO HD3 H 3.634 0.01 2 107 12 12 PRO CA C 64.423 0.10 1 108 12 12 PRO CB C 31.214 0.10 1 109 12 12 PRO CG C 27.846 0.10 1 110 12 12 PRO CD C 50.441 0.10 1 111 13 13 CYS H H 8.801 0.01 1 112 13 13 CYS HA H 4.618 0.01 1 113 13 13 CYS HB2 H 3.237 0.01 2 114 13 13 CYS HB3 H 3.131 0.01 2 115 13 13 CYS C C 174.583 0.10 1 116 13 13 CYS CA C 53.992 0.10 1 117 13 13 CYS CB C 42.898 0.10 1 118 13 13 CYS N N 114.976 0.10 1 119 14 14 LEU H H 7.665 0.01 1 120 14 14 LEU HA H 3.817 0.01 1 121 14 14 LEU HB2 H 1.826 0.01 2 122 14 14 LEU HB3 H 1.500 0.01 2 123 14 14 LEU HG H 1.847 0.01 1 124 14 14 LEU HD1 H 0.911 0.01 2 125 14 14 LEU HD2 H 0.719 0.01 2 126 14 14 LEU C C 177.057 0.10 1 127 14 14 LEU CA C 59.303 0.10 1 128 14 14 LEU CB C 40.871 0.10 1 129 14 14 LEU CG C 26.452 0.10 1 130 14 14 LEU CD1 C 24.055 0.10 1 131 14 14 LEU CD2 C 21.842 0.10 1 132 14 14 LEU N N 121.119 0.10 1 133 15 15 GLY H H 8.322 0.01 1 134 15 15 GLY HA2 H 3.694 0.01 2 135 15 15 GLY HA3 H 3.793 0.01 2 136 15 15 GLY C C 176.947 0.10 1 137 15 15 GLY CA C 46.859 0.10 1 138 15 15 GLY N N 105.845 0.10 1 139 16 16 TYR H H 8.650 0.01 1 140 16 16 TYR HA H 4.004 0.01 1 141 16 16 TYR HB2 H 3.160 0.01 2 142 16 16 TYR HB3 H 3.112 0.01 2 143 16 16 TYR HD1 H 6.955 0.01 1 144 16 16 TYR HD2 H 6.955 0.01 1 145 16 16 TYR HE1 H 6.774 0.01 1 146 16 16 TYR HE2 H 6.774 0.01 1 147 16 16 TYR C C 177.192 0.10 1 148 16 16 TYR CA C 61.361 0.10 1 149 16 16 TYR CB C 37.906 0.10 1 150 16 16 TYR CD1 C 132.409 0.10 1 151 16 16 TYR CE1 C 118.451 0.10 1 152 16 16 TYR N N 125.900 0.10 1 153 17 17 LEU H H 8.419 0.01 1 154 17 17 LEU HA H 3.792 0.01 1 155 17 17 LEU HB2 H 1.907 0.01 2 156 17 17 LEU HB3 H 1.477 0.01 2 157 17 17 LEU HG H 2.043 0.01 1 158 17 17 LEU HD1 H 0.703 0.01 2 159 17 17 LEU HD2 H 0.912 0.01 2 160 17 17 LEU C C 175.010 0.10 1 161 17 17 LEU CA C 56.221 0.10 1 162 17 17 LEU CB C 41.476 0.10 1 163 17 17 LEU CG C 26.188 0.10 1 164 17 17 LEU CD1 C 24.569 0.10 1 165 17 17 LEU CD2 C 22.178 0.10 1 166 17 17 LEU N N 117.280 0.10 1 167 18 18 ARG H H 7.212 0.01 1 168 18 18 ARG HA H 4.579 0.01 1 169 18 18 ARG HB2 H 1.619 0.01 2 170 18 18 ARG HB3 H 2.028 0.01 2 171 18 18 ARG HG2 H 1.407 0.01 2 172 18 18 ARG HG3 H 1.768 0.01 2 173 18 18 ARG HD2 H 3.138 0.01 2 174 18 18 ARG HD3 H 3.075 0.01 2 175 18 18 ARG HE H 7.814 0.01 1 176 18 18 ARG C C 175.874 0.10 1 177 18 18 ARG CA C 55.322 0.10 1 178 18 18 ARG CB C 30.375 0.10 1 179 18 18 ARG CG C 27.132 0.10 1 180 18 18 ARG CD C 43.557 0.10 1 181 18 18 ARG N N 115.416 0.10 1 182 18 18 ARG NE N 86.354 0.10 1 183 19 19 THR H H 7.462 0.01 1 184 19 19 THR HA H 4.296 0.01 1 185 19 19 THR HB H 4.179 0.01 1 186 19 19 THR HG1 H 5.345 0.01 1 187 19 19 THR HG2 H 1.254 0.01 1 188 19 19 THR C C 173.038 0.10 1 189 19 19 THR CA C 62.270 0.10 1 190 19 19 THR CB C 69.436 0.10 1 191 19 19 THR CG2 C 20.622 0.10 1 192 19 19 THR N N 117.095 0.10 1 193 20 20 ALA H H 8.607 0.01 1 194 20 20 ALA HA H 4.151 0.01 1 195 20 20 ALA HB H 1.375 0.01 1 196 20 20 ALA C C 177.148 0.10 1 197 20 20 ALA CA C 52.378 0.10 1 198 20 20 ALA CB C 18.697 0.10 1 199 20 20 ALA N N 128.239 0.10 1 200 21 21 GLY H H 8.207 0.01 1 201 21 21 GLY HA2 H 3.889 0.01 2 202 21 21 GLY HA3 H 3.624 0.01 2 203 21 21 GLY C C 173.046 0.10 1 204 21 21 GLY CA C 44.516 0.10 1 205 21 21 GLY N N 106.473 0.10 1 206 22 22 SER H H 8.177 0.01 1 207 22 22 SER HA H 4.684 0.01 1 208 22 22 SER HB2 H 3.764 0.01 1 209 22 22 SER HB3 H 3.764 0.01 1 210 22 22 SER CA C 56.763 0.10 1 211 22 22 SER CB C 62.875 0.10 1 212 22 22 SER N N 115.592 0.10 1 213 23 23 VAL H H 8.110 0.01 1 214 23 23 VAL HA H 4.817 0.01 1 215 23 23 VAL HB H 2.395 0.01 1 216 23 23 VAL HG1 H 0.965 0.01 2 217 23 23 VAL HG2 H 0.967 0.01 2 218 23 23 VAL CA C 58.256 0.10 1 219 23 23 VAL CB C 32.614 0.10 1 220 23 23 VAL CG1 C 21.422 0.10 1 221 23 23 VAL CG2 C 18.198 0.10 1 222 23 23 VAL N N 120.568 0.10 1 223 24 24 PRO HA H 4.400 0.01 1 224 24 24 PRO HB2 H 1.699 0.01 2 225 24 24 PRO HB3 H 2.275 0.01 2 226 24 24 PRO HG2 H 2.026 0.01 2 227 24 24 PRO HG3 H 1.923 0.01 2 228 24 24 PRO HD2 H 3.622 0.01 2 229 24 24 PRO HD3 H 3.813 0.01 2 230 24 24 PRO CA C 62.104 0.10 1 231 24 24 PRO CB C 31.625 0.10 1 232 24 24 PRO CG C 27.427 0.10 1 233 24 24 PRO CD C 50.397 0.10 1 234 25 25 VAL H H 8.187 0.01 1 235 25 25 VAL HA H 3.666 0.01 1 236 25 25 VAL HB H 1.501 0.01 1 237 25 25 VAL HG1 H 0.491 0.01 2 238 25 25 VAL HG2 H 0.378 0.01 2 239 25 25 VAL C C 174.735 0.10 1 240 25 25 VAL CA C 58.474 0.10 1 241 25 25 VAL CB C 32.625 0.10 1 242 25 25 VAL CG1 C 21.073 0.10 1 243 25 25 VAL CG2 C 20.986 0.10 1 244 25 25 VAL N N 122.444 0.10 1 245 26 26 PRO HA H 4.437 0.01 1 246 26 26 PRO HB2 H 1.760 0.01 2 247 26 26 PRO HB3 H 2.502 0.01 2 248 26 26 PRO HG2 H 2.153 0.01 1 249 26 26 PRO HG3 H 2.153 0.01 1 250 26 26 PRO HD2 H 3.101 0.01 2 251 26 26 PRO HD3 H 4.080 0.01 2 252 26 26 PRO CA C 62.431 0.10 1 253 26 26 PRO CB C 32.069 0.10 1 254 26 26 PRO CG C 27.742 0.10 1 255 26 26 PRO CD C 51.060 0.10 1 256 27 27 LEU H H 8.871 0.01 1 257 27 27 LEU HA H 3.982 0.01 1 258 27 27 LEU HB2 H 1.720 0.01 2 259 27 27 LEU HB3 H 1.677 0.01 2 260 27 27 LEU HG H 1.628 0.01 1 261 27 27 LEU HD1 H 0.911 0.01 2 262 27 27 LEU HD2 H 0.897 0.01 2 263 27 27 LEU C C 178.619 0.10 1 264 27 27 LEU CA C 58.471 0.10 1 265 27 27 LEU CB C 41.085 0.10 1 266 27 27 LEU CG C 26.581 0.10 1 267 27 27 LEU CD1 C 23.540 0.10 1 268 27 27 LEU CD2 C 24.199 0.10 1 269 27 27 LEU N N 128.747 0.10 1 270 28 28 THR H H 8.219 0.01 1 271 28 28 THR HA H 3.962 0.01 1 272 28 28 THR HB H 4.153 0.01 1 273 28 28 THR HG2 H 1.335 0.01 1 274 28 28 THR C C 177.771 0.10 1 275 28 28 THR CA C 64.160 0.10 1 276 28 28 THR CB C 67.597 0.10 1 277 28 28 THR CG2 C 22.764 0.10 1 278 28 28 THR N N 107.667 0.10 1 279 29 29 CYS H H 7.177 0.01 1 280 29 29 CYS HA H 4.471 0.01 1 281 29 29 CYS HB2 H 2.895 0.01 2 282 29 29 CYS HB3 H 3.165 0.01 2 283 29 29 CYS C C 175.191 0.10 1 284 29 29 CYS CA C 58.136 0.10 1 285 29 29 CYS CB C 37.170 0.10 1 286 29 29 CYS N N 118.564 0.10 1 287 30 30 CYS H H 7.522 0.01 1 288 30 30 CYS HA H 4.656 0.01 1 289 30 30 CYS HB2 H 2.769 0.01 2 290 30 30 CYS HB3 H 3.055 0.01 2 291 30 30 CYS C C 177.101 0.10 1 292 30 30 CYS CA C 54.440 0.10 1 293 30 30 CYS CB C 31.989 0.10 1 294 30 30 CYS N N 117.371 0.10 1 295 31 31 ASN H H 8.703 0.01 1 296 31 31 ASN HA H 4.468 0.01 1 297 31 31 ASN HB2 H 2.805 0.01 2 298 31 31 ASN HB3 H 2.857 0.01 2 299 31 31 ASN HD21 H 7.721 0.01 2 300 31 31 ASN HD22 H 6.794 0.01 2 301 31 31 ASN C C 178.119 0.10 1 302 31 31 ASN CA C 55.778 0.10 1 303 31 31 ASN CB C 36.964 0.10 1 304 31 31 ASN N N 119.039 0.10 1 305 31 31 ASN ND2 N 111.163 0.10 1 306 32 32 GLY H H 7.744 0.01 1 307 32 32 GLY HA2 H 4.155 0.01 2 308 32 32 GLY HA3 H 4.004 0.01 2 309 32 32 GLY C C 175.147 0.10 1 310 32 32 GLY CA C 47.058 0.10 1 311 32 32 GLY N N 111.440 0.10 1 312 33 33 VAL H H 8.139 0.01 1 313 33 33 VAL HA H 3.470 0.01 1 314 33 33 VAL HB H 2.146 0.01 1 315 33 33 VAL HG1 H 0.774 0.01 2 316 33 33 VAL HG2 H 0.991 0.01 2 317 33 33 VAL C C 177.344 0.10 1 318 33 33 VAL CA C 66.135 0.10 1 319 33 33 VAL CB C 31.530 0.10 1 320 33 33 VAL CG1 C 21.274 0.10 1 321 33 33 VAL CG2 C 22.863 0.10 1 322 33 33 VAL N N 122.106 0.10 1 323 34 34 ARG H H 8.452 0.01 1 324 34 34 ARG HA H 3.869 0.01 1 325 34 34 ARG HB2 H 1.864 0.01 1 326 34 34 ARG HB3 H 1.864 0.01 1 327 34 34 ARG HG2 H 1.690 0.01 2 328 34 34 ARG HG3 H 1.546 0.01 2 329 34 34 ARG HD2 H 3.127 0.01 2 330 34 34 ARG HD3 H 3.284 0.01 2 331 34 34 ARG HE H 7.268 0.01 1 332 34 34 ARG C C 178.641 0.10 1 333 34 34 ARG CA C 59.563 0.10 1 334 34 34 ARG CB C 29.978 0.10 1 335 34 34 ARG CG C 28.491 0.10 1 336 34 34 ARG CD C 43.006 0.10 1 337 34 34 ARG N N 119.957 0.10 1 338 34 34 ARG NE N 84.304 0.10 1 339 35 35 GLY H H 8.062 0.01 1 340 35 35 GLY HA2 H 3.835 0.01 2 341 35 35 GLY HA3 H 4.039 0.01 2 342 35 35 GLY C C 176.413 0.10 1 343 35 35 GLY CA C 46.653 0.10 1 344 35 35 GLY N N 106.891 0.10 1 345 36 36 LEU H H 8.119 0.01 1 346 36 36 LEU HA H 4.077 0.01 1 347 36 36 LEU HB2 H 1.932 0.01 2 348 36 36 LEU HB3 H 1.564 0.01 2 349 36 36 LEU HG H 1.661 0.01 1 350 36 36 LEU HD1 H 0.919 0.01 2 351 36 36 LEU HD2 H 0.939 0.01 2 352 36 36 LEU C C 177.848 0.10 1 353 36 36 LEU CA C 57.160 0.10 1 354 36 36 LEU CB C 41.162 0.10 1 355 36 36 LEU CG C 26.677 0.10 1 356 36 36 LEU CD1 C 25.289 0.10 1 357 36 36 LEU CD2 C 23.977 0.10 1 358 36 36 LEU N N 123.784 0.10 1 359 37 37 ASN H H 7.847 0.01 1 360 37 37 ASN HA H 4.507 0.01 1 361 37 37 ASN HB2 H 2.411 0.01 2 362 37 37 ASN HB3 H 2.880 0.01 2 363 37 37 ASN HD21 H 7.761 0.01 2 364 37 37 ASN HD22 H 6.680 0.01 2 365 37 37 ASN C C 176.799 0.10 1 366 37 37 ASN CA C 55.501 0.10 1 367 37 37 ASN CB C 38.980 0.10 1 368 37 37 ASN N N 116.442 0.10 1 369 37 37 ASN ND2 N 114.055 0.10 1 370 38 38 ASN H H 7.982 0.01 1 371 38 38 ASN HA H 4.421 0.01 1 372 38 38 ASN HB2 H 2.819 0.01 1 373 38 38 ASN HB3 H 2.819 0.01 1 374 38 38 ASN HD21 H 7.587 0.01 2 375 38 38 ASN HD22 H 6.889 0.01 2 376 38 38 ASN C C 175.620 0.10 1 377 38 38 ASN CA C 54.393 0.10 1 378 38 38 ASN CB C 38.079 0.10 1 379 38 38 ASN N N 115.049 0.10 1 380 38 38 ASN ND2 N 112.299 0.10 1 381 39 39 ALA H H 7.624 0.01 1 382 39 39 ALA HA H 4.269 0.01 1 383 39 39 ALA HB H 1.440 0.01 1 384 39 39 ALA C C 176.587 0.10 1 385 39 39 ALA CA C 52.527 0.10 1 386 39 39 ALA CB C 18.507 0.10 1 387 39 39 ALA N N 119.826 0.10 1 388 40 40 ALA H H 7.290 0.01 1 389 40 40 ALA HA H 4.642 0.01 1 390 40 40 ALA HB H 1.173 0.01 1 391 40 40 ALA C C 174.615 0.10 1 392 40 40 ALA CA C 50.169 0.10 1 393 40 40 ALA CB C 17.604 0.10 1 394 40 40 ALA N N 120.950 0.10 1 395 41 41 ARG H H 9.046 0.01 1 396 41 41 ARG HA H 4.478 0.01 1 397 41 41 ARG HB2 H 2.021 0.01 2 398 41 41 ARG HB3 H 1.814 0.01 2 399 41 41 ARG HG2 H 1.630 0.01 1 400 41 41 ARG HG3 H 1.630 0.01 1 401 41 41 ARG HD2 H 3.233 0.01 1 402 41 41 ARG HD3 H 3.233 0.01 1 403 41 41 ARG HE H 7.109 0.01 1 404 41 41 ARG C C 176.177 0.10 1 405 41 41 ARG CA C 56.365 0.10 1 406 41 41 ARG CB C 31.618 0.10 1 407 41 41 ARG CG C 26.835 0.10 1 408 41 41 ARG CD C 42.943 0.10 1 409 41 41 ARG N N 122.802 0.10 1 410 41 41 ARG NE N 84.767 0.10 1 411 42 42 THR H H 7.739 0.01 1 412 42 42 THR HA H 4.740 0.01 1 413 42 42 THR HB H 4.633 0.01 1 414 42 42 THR HG2 H 1.268 0.01 1 415 42 42 THR C C 174.689 0.10 1 416 42 42 THR CA C 58.871 0.10 1 417 42 42 THR CB C 72.072 0.10 1 418 42 42 THR CG2 C 21.268 0.10 1 419 42 42 THR N N 108.733 0.10 1 420 43 43 THR H H 8.836 0.01 1 421 43 43 THR HA H 3.847 0.01 1 422 43 43 THR HB H 4.008 0.01 1 423 43 43 THR HG2 H 1.251 0.01 1 424 43 43 THR C C 175.620 0.10 1 425 43 43 THR CA C 67.260 0.10 1 426 43 43 THR CB C 68.592 0.10 1 427 43 43 THR CG2 C 21.899 0.10 1 428 43 43 THR N N 119.812 0.10 1 429 44 44 ILE H H 8.101 0.01 1 430 44 44 ILE HA H 3.757 0.01 1 431 44 44 ILE HB H 1.764 0.01 1 432 44 44 ILE HG12 H 1.517 0.01 2 433 44 44 ILE HG13 H 1.256 0.01 2 434 44 44 ILE HG2 H 0.895 0.01 1 435 44 44 ILE HD1 H 0.870 0.01 1 436 44 44 ILE C C 178.108 0.10 1 437 44 44 ILE CA C 63.926 0.10 1 438 44 44 ILE CB C 37.142 0.10 1 439 44 44 ILE CG1 C 28.768 0.10 1 440 44 44 ILE CG2 C 16.807 0.10 1 441 44 44 ILE CD1 C 12.300 0.10 1 442 44 44 ILE N N 118.906 0.10 1 443 45 45 ASP H H 7.680 0.01 1 444 45 45 ASP HA H 4.425 0.01 1 445 45 45 ASP HB2 H 2.768 0.01 2 446 45 45 ASP HB3 H 2.565 0.01 2 447 45 45 ASP C C 177.785 0.10 1 448 45 45 ASP CA C 57.295 0.10 1 449 45 45 ASP CB C 40.548 0.10 1 450 45 45 ASP N N 122.298 0.10 1 451 46 46 ARG H H 8.515 0.01 1 452 46 46 ARG HA H 3.876 0.01 1 453 46 46 ARG HB2 H 1.948 0.01 2 454 46 46 ARG HB3 H 1.587 0.01 2 455 46 46 ARG HG2 H 1.716 0.01 2 456 46 46 ARG HG3 H 1.589 0.01 2 457 46 46 ARG HD2 H 3.301 0.01 2 458 46 46 ARG HD3 H 2.991 0.01 2 459 46 46 ARG HE H 7.809 0.01 1 460 46 46 ARG C C 177.807 0.10 1 461 46 46 ARG CA C 60.277 0.10 1 462 46 46 ARG CB C 30.939 0.10 1 463 46 46 ARG CG C 29.528 0.10 1 464 46 46 ARG CD C 43.633 0.10 1 465 46 46 ARG N N 120.337 0.10 1 466 46 46 ARG NE N 83.664 0.10 1 467 47 47 ARG H H 8.514 0.01 1 468 47 47 ARG HA H 3.665 0.01 1 469 47 47 ARG HB2 H 1.799 0.01 1 470 47 47 ARG HB3 H 1.799 0.01 1 471 47 47 ARG HG2 H 1.793 0.01 1 472 47 47 ARG HG3 H 1.793 0.01 1 473 47 47 ARG HD2 H 3.135 0.01 2 474 47 47 ARG HD3 H 2.967 0.01 2 475 47 47 ARG HE H 7.203 0.01 1 476 47 47 ARG C C 178.290 0.10 1 477 47 47 ARG CA C 60.686 0.10 1 478 47 47 ARG CB C 29.376 0.10 1 479 47 47 ARG CG C 27.820 0.10 1 480 47 47 ARG CD C 43.726 0.10 1 481 47 47 ARG N N 119.948 0.10 1 482 47 47 ARG NE N 85.447 0.10 1 483 48 48 THR H H 8.269 0.01 1 484 48 48 THR HA H 3.942 0.01 1 485 48 48 THR HB H 4.329 0.01 1 486 48 48 THR HG2 H 1.135 0.01 1 487 48 48 THR C C 175.681 0.10 1 488 48 48 THR CA C 66.372 0.10 1 489 48 48 THR CB C 68.274 0.10 1 490 48 48 THR CG2 C 20.725 0.10 1 491 48 48 THR N N 117.694 0.10 1 492 49 49 ALA H H 8.550 0.01 1 493 49 49 ALA HA H 3.654 0.01 1 494 49 49 ALA HB H 1.346 0.01 1 495 49 49 ALA C C 177.390 0.10 1 496 49 49 ALA CA C 55.805 0.10 1 497 49 49 ALA CB C 16.984 0.10 1 498 49 49 ALA N N 124.040 0.10 1 499 50 50 CYS H H 7.989 0.01 1 500 50 50 CYS HA H 3.545 0.01 1 501 50 50 CYS HB2 H 3.052 0.01 2 502 50 50 CYS HB3 H 1.703 0.01 2 503 50 50 CYS C C 175.828 0.10 1 504 50 50 CYS CA C 60.131 0.10 1 505 50 50 CYS CB C 34.259 0.10 1 506 50 50 CYS N N 116.329 0.10 1 507 51 51 ASN H H 8.323 0.01 1 508 51 51 ASN HA H 4.378 0.01 1 509 51 51 ASN HB2 H 2.819 0.01 2 510 51 51 ASN HB3 H 2.673 0.01 2 511 51 51 ASN HD21 H 7.188 0.01 2 512 51 51 ASN HD22 H 7.118 0.01 2 513 51 51 ASN C C 178.199 0.10 1 514 51 51 ASN CA C 56.565 0.10 1 515 51 51 ASN CB C 38.593 0.10 1 516 51 51 ASN N N 120.444 0.10 1 517 51 51 ASN ND2 N 114.899 0.10 1 518 52 52 CYS H H 8.782 0.01 1 519 52 52 CYS HA H 4.373 0.01 1 520 52 52 CYS HB2 H 2.999 0.01 2 521 52 52 CYS HB3 H 3.020 0.01 2 522 52 52 CYS C C 177.254 0.10 1 523 52 52 CYS CA C 57.075 0.10 1 524 52 52 CYS CB C 36.261 0.10 1 525 52 52 CYS N N 119.488 0.10 1 526 53 53 LEU H H 8.549 0.01 1 527 53 53 LEU HA H 3.901 0.01 1 528 53 53 LEU HB2 H 2.085 0.01 2 529 53 53 LEU HB3 H 1.377 0.01 2 530 53 53 LEU HG H 1.711 0.01 1 531 53 53 LEU HD1 H 0.936 0.01 2 532 53 53 LEU HD2 H 0.732 0.01 2 533 53 53 LEU C C 177.359 0.10 1 534 53 53 LEU CA C 57.761 0.10 1 535 53 53 LEU CB C 41.156 0.10 1 536 53 53 LEU CG C 26.908 0.10 1 537 53 53 LEU CD1 C 25.612 0.10 1 538 53 53 LEU CD2 C 23.408 0.10 1 539 53 53 LEU N N 122.617 0.10 1 540 54 54 LYS H H 8.409 0.01 1 541 54 54 LYS HA H 4.000 0.01 1 542 54 54 LYS HB2 H 1.987 0.01 1 543 54 54 LYS HB3 H 1.987 0.01 1 544 54 54 LYS HG2 H 1.698 0.01 2 545 54 54 LYS HG3 H 1.320 0.01 2 546 54 54 LYS HD2 H 1.920 0.01 2 547 54 54 LYS HD3 H 1.726 0.01 2 548 54 54 LYS HE2 H 3.013 0.01 1 549 54 54 LYS HE3 H 3.013 0.01 1 550 54 54 LYS C C 178.656 0.10 1 551 54 54 LYS CA C 59.520 0.10 1 552 54 54 LYS CB C 33.175 0.10 1 553 54 54 LYS CG C 24.472 0.10 1 554 54 54 LYS CD C 30.005 0.10 1 555 54 54 LYS CE C 42.360 0.10 1 556 54 54 LYS N N 122.313 0.10 1 557 55 55 GLN H H 7.735 0.01 1 558 55 55 GLN HA H 4.122 0.01 1 559 55 55 GLN HB2 H 2.214 0.01 1 560 55 55 GLN HB3 H 2.214 0.01 1 561 55 55 GLN HG2 H 2.444 0.01 2 562 55 55 GLN HG3 H 2.541 0.01 2 563 55 55 GLN HE21 H 7.392 0.01 2 564 55 55 GLN HE22 H 6.768 0.01 2 565 55 55 GLN C C 179.074 0.10 1 566 55 55 GLN CA C 58.354 0.10 1 567 55 55 GLN CB C 27.875 0.10 1 568 55 55 GLN CG C 33.513 0.10 1 569 55 55 GLN N N 117.604 0.10 1 570 55 55 GLN NE2 N 111.326 0.10 1 571 56 56 THR H H 8.091 0.01 1 572 56 56 THR HA H 3.884 0.01 1 573 56 56 THR HB H 4.108 0.01 1 574 56 56 THR HG2 H 1.090 0.01 1 575 56 56 THR C C 175.389 0.10 1 576 56 56 THR CA C 66.829 0.10 1 577 56 56 THR CB C 68.401 0.10 1 578 56 56 THR CG2 C 20.690 0.10 1 579 56 56 THR N N 118.464 0.10 1 580 57 57 ALA H H 8.619 0.01 1 581 57 57 ALA HA H 3.852 0.01 1 582 57 57 ALA HB H 1.162 0.01 1 583 57 57 ALA C C 178.061 0.10 1 584 57 57 ALA CA C 54.457 0.10 1 585 57 57 ALA CB C 16.448 0.10 1 586 57 57 ALA N N 121.609 0.10 1 587 58 58 ASN H H 7.695 0.01 1 588 58 58 ASN HA H 4.446 0.01 1 589 58 58 ASN HB2 H 2.799 0.01 1 590 58 58 ASN HB3 H 2.799 0.01 1 591 58 58 ASN HD21 H 7.487 0.01 2 592 58 58 ASN HD22 H 7.072 0.01 2 593 58 58 ASN C C 174.706 0.10 1 594 58 58 ASN CA C 54.894 0.10 1 595 58 58 ASN CB C 39.606 0.10 1 596 58 58 ASN N N 113.169 0.10 1 597 58 58 ASN ND2 N 114.167 0.10 1 598 59 59 ALA H H 7.506 0.01 1 599 59 59 ALA HA H 4.382 0.01 1 600 59 59 ALA HB H 1.495 0.01 1 601 59 59 ALA C C 176.966 0.10 1 602 59 59 ALA CA C 52.142 0.10 1 603 59 59 ALA CB C 19.235 0.10 1 604 59 59 ALA N N 119.952 0.10 1 605 60 60 ILE H H 7.184 0.01 1 606 60 60 ILE HA H 4.067 0.01 1 607 60 60 ILE HB H 1.839 0.01 1 608 60 60 ILE HG12 H 1.782 0.01 2 609 60 60 ILE HG13 H 0.971 0.01 2 610 60 60 ILE HG2 H 0.778 0.01 1 611 60 60 ILE HD1 H 0.677 0.01 1 612 60 60 ILE C C 175.009 0.10 1 613 60 60 ILE CA C 60.557 0.10 1 614 60 60 ILE CB C 37.427 0.10 1 615 60 60 ILE CG1 C 26.243 0.10 1 616 60 60 ILE CG2 C 17.317 0.10 1 617 60 60 ILE CD1 C 13.333 0.10 1 618 60 60 ILE N N 120.027 0.10 1 619 61 61 ALA H H 8.486 0.01 1 620 61 61 ALA HA H 4.151 0.01 1 621 61 61 ALA HB H 1.368 0.01 1 622 61 61 ALA C C 177.709 0.10 1 623 61 61 ALA CA C 53.789 0.10 1 624 61 61 ALA CB C 18.322 0.10 1 625 61 61 ALA N N 130.970 0.10 1 626 62 62 ASP H H 8.543 0.01 1 627 62 62 ASP HA H 4.479 0.01 1 628 62 62 ASP HB2 H 2.936 0.01 2 629 62 62 ASP HB3 H 2.628 0.01 2 630 62 62 ASP C C 174.354 0.10 1 631 62 62 ASP CA C 52.461 0.10 1 632 62 62 ASP CB C 37.900 0.10 1 633 62 62 ASP N N 114.991 0.10 1 634 63 63 LEU H H 7.012 0.01 1 635 63 63 LEU HA H 3.766 0.01 1 636 63 63 LEU HB2 H 1.593 0.01 2 637 63 63 LEU HB3 H 1.675 0.01 2 638 63 63 LEU HG H 1.354 0.01 1 639 63 63 LEU HD1 H 0.870 0.01 2 640 63 63 LEU HD2 H 0.844 0.01 2 641 63 63 LEU C C 175.646 0.10 1 642 63 63 LEU CA C 55.561 0.10 1 643 63 63 LEU CB C 42.180 0.10 1 644 63 63 LEU CG C 26.230 0.10 1 645 63 63 LEU CD1 C 24.726 0.10 1 646 63 63 LEU CD2 C 25.902 0.10 1 647 63 63 LEU N N 118.657 0.10 1 648 64 64 ASN H H 8.947 0.01 1 649 64 64 ASN HA H 4.711 0.01 1 650 64 64 ASN HB2 H 3.037 0.01 2 651 64 64 ASN HB3 H 2.506 0.01 2 652 64 64 ASN HD21 H 8.182 0.01 2 653 64 64 ASN HD22 H 6.963 0.01 2 654 64 64 ASN C C 175.086 0.10 1 655 64 64 ASN CA C 51.664 0.10 1 656 64 64 ASN CB C 37.101 0.10 1 657 64 64 ASN N N 125.123 0.10 1 658 64 64 ASN ND2 N 113.933 0.10 1 659 65 65 LEU H H 8.515 0.01 1 660 65 65 LEU HA H 3.915 0.01 1 661 65 65 LEU HB2 H 1.791 0.01 2 662 65 65 LEU HB3 H 1.562 0.01 2 663 65 65 LEU HG H 1.776 0.01 1 664 65 65 LEU HD1 H 0.980 0.01 2 665 65 65 LEU HD2 H 0.886 0.01 2 666 65 65 LEU C C 179.923 0.10 1 667 65 65 LEU CA C 57.744 0.10 1 668 65 65 LEU CB C 40.932 0.10 1 669 65 65 LEU CG C 26.966 0.10 1 670 65 65 LEU CD1 C 24.865 0.10 1 671 65 65 LEU CD2 C 22.726 0.10 1 672 65 65 LEU N N 126.541 0.10 1 673 66 66 ASN H H 8.376 0.01 1 674 66 66 ASN HA H 4.515 0.01 1 675 66 66 ASN HB2 H 2.930 0.01 2 676 66 66 ASN HB3 H 2.792 0.01 2 677 66 66 ASN HD21 H 7.649 0.01 2 678 66 66 ASN HD22 H 6.963 0.01 2 679 66 66 ASN C C 177.832 0.10 1 680 66 66 ASN CA C 55.848 0.10 1 681 66 66 ASN CB C 37.670 0.10 1 682 66 66 ASN N N 119.258 0.10 1 683 66 66 ASN ND2 N 113.484 0.10 1 684 67 67 ALA H H 7.835 0.01 1 685 67 67 ALA HA H 4.144 0.01 1 686 67 67 ALA HB H 1.314 0.01 1 687 67 67 ALA C C 180.849 0.10 1 688 67 67 ALA CA C 53.639 0.10 1 689 67 67 ALA CB C 17.340 0.10 1 690 67 67 ALA N N 125.139 0.10 1 691 68 68 ALA H H 8.187 0.01 1 692 68 68 ALA HA H 3.959 0.01 1 693 68 68 ALA HB H 1.457 0.01 1 694 68 68 ALA C C 178.092 0.10 1 695 68 68 ALA CA C 54.893 0.10 1 696 68 68 ALA CB C 17.324 0.10 1 697 68 68 ALA N N 119.901 0.10 1 698 69 69 ALA H H 7.987 0.01 1 699 69 69 ALA HA H 4.233 0.01 1 700 69 69 ALA HB H 1.564 0.01 1 701 69 69 ALA C C 179.953 0.10 1 702 69 69 ALA CA C 54.247 0.10 1 703 69 69 ALA CB C 17.943 0.10 1 704 69 69 ALA N N 118.169 0.10 1 705 70 70 GLY H H 7.736 0.01 1 706 70 70 GLY HA2 H 4.311 0.01 2 707 70 70 GLY HA3 H 3.805 0.01 2 708 70 70 GLY C C 173.713 0.10 1 709 70 70 GLY CA C 44.759 0.10 1 710 70 70 GLY N N 102.097 0.10 1 711 71 71 LEU H H 7.180 0.01 1 712 71 71 LEU HA H 4.384 0.01 1 713 71 71 LEU HB2 H 2.030 0.01 1 714 71 71 LEU HB3 H 2.030 0.01 1 715 71 71 LEU HG H 1.441 0.01 1 716 71 71 LEU HD1 H 0.982 0.01 2 717 71 71 LEU HD2 H 0.908 0.01 2 718 71 71 LEU C C 173.650 0.10 1 719 71 71 LEU CA C 59.180 0.10 1 720 71 71 LEU CB C 39.573 0.10 1 721 71 71 LEU CG C 27.371 0.10 1 722 71 71 LEU CD1 C 25.293 0.10 1 723 71 71 LEU CD2 C 25.528 0.10 1 724 71 71 LEU N N 121.365 0.10 1 725 72 72 PRO HA H 3.870 0.01 1 726 72 72 PRO HB2 H 2.108 0.01 1 727 72 72 PRO HG2 H 2.407 0.01 2 728 72 72 PRO HG3 H 1.458 0.01 2 729 72 72 PRO HD2 H 3.742 0.01 1 730 72 72 PRO HD3 H 3.742 0.01 1 731 72 72 PRO CA C 67.297 0.10 1 732 72 72 PRO CB C 30.585 0.10 1 733 72 72 PRO CG C 28.797 0.10 1 734 72 72 PRO CD C 49.256 0.10 1 735 73 73 ALA H H 7.959 0.01 1 736 73 73 ALA HA H 4.108 0.01 1 737 73 73 ALA HB H 1.453 0.01 1 738 73 73 ALA C C 181.784 0.10 1 739 73 73 ALA CA C 54.924 0.10 1 740 73 73 ALA CB C 17.718 0.10 1 741 73 73 ALA N N 119.120 0.10 1 742 74 74 LYS H H 8.259 0.01 1 743 74 74 LYS HA H 4.059 0.01 1 744 74 74 LYS HB2 H 1.974 0.01 2 745 74 74 LYS HB3 H 1.858 0.01 2 746 74 74 LYS HG2 H 1.470 0.01 2 747 74 74 LYS HG3 H 1.610 0.01 2 748 74 74 LYS HD2 H 1.656 0.01 1 749 74 74 LYS HD3 H 1.656 0.01 1 750 74 74 LYS HE2 H 3.001 0.01 1 751 74 74 LYS HE3 H 3.001 0.01 1 752 74 74 LYS C C 178.488 0.10 1 753 74 74 LYS CA C 58.725 0.10 1 754 74 74 LYS CB C 32.390 0.10 1 755 74 74 LYS CG C 25.519 0.10 1 756 74 74 LYS CD C 28.943 0.10 1 757 74 74 LYS CE C 41.972 0.10 1 758 74 74 LYS N N 119.785 0.10 1 759 75 75 CYS H H 7.807 0.01 1 760 75 75 CYS HA H 4.759 0.01 1 761 75 75 CYS HB2 H 2.614 0.01 2 762 75 75 CYS HB3 H 3.066 0.01 2 763 75 75 CYS C C 174.445 0.10 1 764 75 75 CYS CA C 52.907 0.10 1 765 75 75 CYS CB C 35.891 0.10 1 766 75 75 CYS N N 114.446 0.10 1 767 76 76 GLY H H 7.987 0.01 1 768 76 76 GLY HA2 H 3.965 0.01 2 769 76 76 GLY HA3 H 3.817 0.01 2 770 76 76 GLY C C 173.789 0.10 1 771 76 76 GLY CA C 46.203 0.10 1 772 76 76 GLY N N 110.871 0.10 1 773 77 77 VAL H H 8.168 0.01 1 774 77 77 VAL HA H 4.149 0.01 1 775 77 77 VAL HB H 1.642 0.01 1 776 77 77 VAL HG1 H 0.764 0.01 2 777 77 77 VAL HG2 H 0.692 0.01 2 778 77 77 VAL C C 173.606 0.10 1 779 77 77 VAL CA C 60.010 0.10 1 780 77 77 VAL CB C 33.888 0.10 1 781 77 77 VAL CG1 C 21.320 0.10 1 782 77 77 VAL CG2 C 20.760 0.10 1 783 77 77 VAL N N 119.259 0.10 1 784 78 78 ASN H H 8.595 0.01 1 785 78 78 ASN HA H 4.687 0.01 1 786 78 78 ASN HB2 H 2.699 0.01 2 787 78 78 ASN HB3 H 2.546 0.01 2 788 78 78 ASN HD21 H 7.421 0.01 2 789 78 78 ASN HD22 H 6.725 0.01 2 790 78 78 ASN C C 173.972 0.10 1 791 78 78 ASN CA C 51.804 0.10 1 792 78 78 ASN CB C 37.522 0.10 1 793 78 78 ASN N N 125.739 0.10 1 794 78 78 ASN ND2 N 111.828 0.10 1 795 79 79 ILE H H 7.490 0.01 1 796 79 79 ILE HA H 4.407 0.01 1 797 79 79 ILE HB H 1.355 0.01 1 798 79 79 ILE HG12 H 1.266 0.01 2 799 79 79 ILE HG13 H 0.838 0.01 2 800 79 79 ILE HG2 H 0.359 0.01 1 801 79 79 ILE HD1 H 0.556 0.01 1 802 79 79 ILE C C 175.707 0.10 1 803 79 79 ILE CA C 57.263 0.10 1 804 79 79 ILE CB C 38.692 0.10 1 805 79 79 ILE CG1 C 26.613 0.10 1 806 79 79 ILE CG2 C 16.065 0.10 1 807 79 79 ILE CD1 C 11.589 0.10 1 808 79 79 ILE N N 123.269 0.10 1 809 80 80 PRO HA H 4.545 0.01 1 810 80 80 PRO HB2 H 2.115 0.01 2 811 80 80 PRO HB3 H 2.306 0.01 2 812 80 80 PRO HG2 H 2.084 0.01 2 813 80 80 PRO HG3 H 1.792 0.01 2 814 80 80 PRO HD2 H 3.835 0.01 2 815 80 80 PRO HD3 H 3.374 0.01 2 816 80 80 PRO C C 173.928 0.10 1 817 80 80 PRO CA C 63.769 0.10 1 818 80 80 PRO CB C 30.333 0.10 1 819 80 80 PRO CG C 26.782 0.10 1 820 80 80 PRO CD C 50.573 0.10 1 821 81 81 TYR H H 6.566 0.01 1 822 81 81 TYR HA H 4.756 0.01 1 823 81 81 TYR HB2 H 3.018 0.01 2 824 81 81 TYR HB3 H 2.856 0.01 2 825 81 81 TYR HD1 H 6.583 0.01 1 826 81 81 TYR HD2 H 6.583 0.01 1 827 81 81 TYR HE1 H 6.507 0.01 1 828 81 81 TYR HE2 H 6.507 0.01 1 829 81 81 TYR C C 172.554 0.10 1 830 81 81 TYR CA C 54.217 0.10 1 831 81 81 TYR CB C 39.435 0.10 1 832 81 81 TYR CD1 C 132.920 0.10 1 833 81 81 TYR CE1 C 117.373 0.10 1 834 81 81 TYR N N 115.596 0.10 1 835 82 82 LYS H H 8.170 0.01 1 836 82 82 LYS HA H 4.407 0.01 1 837 82 82 LYS HB2 H 1.642 0.01 2 838 82 82 LYS HB3 H 1.705 0.01 2 839 82 82 LYS HG2 H 1.482 0.01 2 840 82 82 LYS HG3 H 1.271 0.01 2 841 82 82 LYS HD2 H 1.655 0.01 1 842 82 82 LYS HD3 H 1.655 0.01 1 843 82 82 LYS HE2 H 2.951 0.01 1 844 82 82 LYS HE3 H 2.951 0.01 1 845 82 82 LYS C C 176.795 0.10 1 846 82 82 LYS CA C 54.523 0.10 1 847 82 82 LYS CB C 33.584 0.10 1 848 82 82 LYS CG C 24.600 0.10 1 849 82 82 LYS CD C 28.796 0.10 1 850 82 82 LYS CE C 41.686 0.10 1 851 82 82 LYS N N 118.572 0.10 1 852 83 83 ILE H H 9.374 0.01 1 853 83 83 ILE HA H 4.059 0.01 1 854 83 83 ILE HB H 1.893 0.01 1 855 83 83 ILE HG12 H 1.423 0.01 2 856 83 83 ILE HG13 H 0.991 0.01 2 857 83 83 ILE HG2 H 0.683 0.01 1 858 83 83 ILE HD1 H 0.835 0.01 1 859 83 83 ILE CA C 61.386 0.10 1 860 83 83 ILE CB C 35.648 0.10 1 861 83 83 ILE CG1 C 26.627 0.10 1 862 83 83 ILE CG2 C 16.031 0.10 1 863 83 83 ILE CD1 C 12.426 0.10 1 864 83 83 ILE N N 128.219 0.10 1 865 84 84 SER H H 6.689 0.01 1 866 84 84 SER HA H 4.702 0.01 1 867 84 84 SER HB2 H 4.027 0.01 2 868 84 84 SER HB3 H 3.603 0.01 2 869 84 84 SER C C 176.398 0.10 1 870 84 84 SER CA C 54.826 0.10 1 871 84 84 SER CB C 64.454 0.10 1 872 84 84 SER N N 121.442 0.10 1 873 85 85 PRO HA H 4.563 0.01 1 874 85 85 PRO HB2 H 2.254 0.01 2 875 85 85 PRO HB3 H 2.035 0.01 2 876 85 85 PRO HG2 H 2.086 0.01 2 877 85 85 PRO HG3 H 1.833 0.01 2 878 85 85 PRO HD2 H 3.950 0.01 2 879 85 85 PRO HD3 H 3.381 0.01 2 880 85 85 PRO CA C 63.711 0.10 1 881 85 85 PRO CB C 31.930 0.10 1 882 85 85 PRO CG C 26.675 0.10 1 883 85 85 PRO CD C 50.782 0.10 1 884 86 86 SER H H 7.947 0.01 1 885 86 86 SER HA H 4.638 0.01 1 886 86 86 SER HB2 H 3.917 0.01 2 887 86 86 SER HB3 H 3.838 0.01 2 888 86 86 SER CA C 56.757 0.10 1 889 86 86 SER CB C 63.491 0.10 1 890 86 86 SER N N 109.474 0.10 1 891 87 87 THR HA H 3.809 0.01 1 892 87 87 THR HB H 3.993 0.01 1 893 87 87 THR HG2 H 1.218 0.01 1 894 87 87 THR C C 171.688 0.10 1 895 87 87 THR CA C 63.765 0.10 1 896 87 87 THR CB C 69.896 0.10 1 897 87 87 THR CG2 C 21.975 0.10 1 898 88 88 ASP H H 8.628 0.01 1 899 88 88 ASP HA H 4.789 0.01 1 900 88 88 ASP HB2 H 2.893 0.01 2 901 88 88 ASP HB3 H 2.614 0.01 2 902 88 88 ASP CA C 51.746 0.10 1 903 88 88 ASP CB C 38.906 0.10 1 904 88 88 ASP N N 124.634 0.10 1 905 89 89 CYS H H 8.647 0.01 1 906 89 89 CYS HA H 4.425 0.01 1 907 89 89 CYS HB2 H 2.787 0.01 2 908 89 89 CYS HB3 H 2.986 0.01 2 909 89 89 CYS C C 175.346 0.10 1 910 89 89 CYS CA C 54.899 0.10 1 911 89 89 CYS CB C 36.960 0.10 1 912 89 89 CYS N N 125.452 0.10 1 913 90 90 ASN H H 8.348 0.01 1 914 90 90 ASN HA H 4.456 0.01 1 915 90 90 ASN HB2 H 2.955 0.01 2 916 90 90 ASN HB3 H 2.791 0.01 2 917 90 90 ASN HD21 H 7.818 0.01 2 918 90 90 ASN HD22 H 6.956 0.01 2 919 90 90 ASN C C 175.437 0.10 1 920 90 90 ASN CA C 54.691 0.10 1 921 90 90 ASN CB C 37.607 0.10 1 922 90 90 ASN N N 116.267 0.10 1 923 90 90 ASN ND2 N 114.587 0.10 1 924 91 91 ARG H H 7.133 0.01 1 925 91 91 ARG HA H 4.322 0.01 1 926 91 91 ARG HB2 H 2.050 0.01 2 927 91 91 ARG HB3 H 1.675 0.01 2 928 91 91 ARG HG2 H 1.594 0.01 1 929 91 91 ARG HG3 H 1.594 0.01 1 930 91 91 ARG HD2 H 3.196 0.01 1 931 91 91 ARG HD3 H 3.196 0.01 1 932 91 91 ARG HE H 7.219 0.01 1 933 91 91 ARG C C 175.783 0.10 1 934 91 91 ARG CA C 54.915 0.10 1 935 91 91 ARG CB C 30.145 0.10 1 936 91 91 ARG CG C 26.670 0.10 1 937 91 91 ARG CD C 42.869 0.10 1 938 91 91 ARG N N 115.341 0.10 1 939 91 91 ARG NE N 84.723 0.10 1 940 92 92 VAL H H 6.990 0.01 1 941 92 92 VAL HA H 3.949 0.01 1 942 92 92 VAL HB H 2.109 0.01 1 943 92 92 VAL HG1 H 0.926 0.01 2 944 92 92 VAL HG2 H 1.092 0.01 2 945 92 92 VAL C C 174.084 0.10 1 946 92 92 VAL CA C 62.875 0.10 1 947 92 92 VAL CB C 32.316 0.10 1 948 92 92 VAL CG1 C 21.458 0.10 1 949 92 92 VAL CG2 C 23.408 0.10 1 950 92 92 VAL N N 121.309 0.10 1 951 93 93 VAL H H 7.770 0.01 1 952 93 93 VAL HA H 4.239 0.01 1 953 93 93 VAL HB H 2.086 0.01 1 954 93 93 VAL HG1 H 0.892 0.01 2 955 93 93 VAL HG2 H 0.869 0.01 2 956 93 93 VAL C C 180.545 0.10 1 957 93 93 VAL CA C 62.715 0.10 1 958 93 93 VAL CB C 33.278 0.10 1 959 93 93 VAL CG1 C 21.430 0.10 1 960 93 93 VAL CG2 C 19.427 0.10 1 961 93 93 VAL N N 127.902 0.10 1 stop_ save_