data_25214 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIGH-RESOLUTION NMR STRUCTURES OF THE DOMAINS OF SACCHAROMYCES CEREVISIAE THO1 ; _BMRB_accession_number 25214 _BMRB_flat_file_name bmr25214.str _Entry_type original _Submission_date 2014-09-10 _Accession_date 2014-09-10 _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 Jacobsen J. O.B. . 2 Allen Mark D. . 3 Freund S. M.V. . 4 Bycroft M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 420 "13C chemical shifts" 225 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-15 original author . stop_ _Original_release_date 2014-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'HIGH-RESOLUTION NMR STRUCTURES OF THE DOMAINS OF SACCHAROMYCES CEREVISIAE THO1' _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 Jacobsen J. O.B. . 2 Allen Mark D. . 3 Freund S. M.V. . 4 Bycroft M. . . stop_ _Journal_abbreviation 'Not known' _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-resolution NMR structures of the domains of Saccheromyces cerevisiae Tho1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PROTEIN THO1' $PROTEIN_THO1 stop_ _System_molecular_weight 7490.4826 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PROTEIN_THO1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PROTEIN_THO1 _Molecular_mass 7490.4826 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSALSPEEIKAKALDLLNKK LHRANKFGQDQADIDSLQRQ INRVEKFGVDLNSKLAEELG LVSRKNE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 LEU 5 SER 6 PRO 7 GLU 8 GLU 9 ILE 10 LYS 11 ALA 12 LYS 13 ALA 14 LEU 15 ASP 16 LEU 17 LEU 18 ASN 19 LYS 20 LYS 21 LEU 22 HIS 23 ARG 24 ALA 25 ASN 26 LYS 27 PHE 28 GLY 29 GLN 30 ASP 31 GLN 32 ALA 33 ASP 34 ILE 35 ASP 36 SER 37 LEU 38 GLN 39 ARG 40 GLN 41 ILE 42 ASN 43 ARG 44 VAL 45 GLU 46 LYS 47 PHE 48 GLY 49 VAL 50 ASP 51 LEU 52 ASN 53 SER 54 LYS 55 LEU 56 ALA 57 GLU 58 GLU 59 LEU 60 GLY 61 LEU 62 VAL 63 SER 64 ARG 65 LYS 66 ASN 67 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 4UZX "High-resolution Nmr Structures Of The Domains Of Saccharomyces Cerevisiae Tho1" 100.00 67 100.00 100.00 8.60e-38 DBJ GAA22895 "K7_Tho1p, partial [Saccharomyces cerevisiae Kyokai no. 7]" 97.01 172 100.00 100.00 1.60e-36 EMBL CAY79235 "Tho1p [Saccharomyces cerevisiae EC1118]" 97.01 218 100.00 100.00 1.09e-35 GB AAB64599 "Yer063wp [Saccharomyces cerevisiae]" 97.01 218 100.00 100.00 1.06e-35 GB AAS56105 "YER063W [Saccharomyces cerevisiae]" 97.01 218 100.00 100.00 1.06e-35 GB AHY75622 "Tho1p [Saccharomyces cerevisiae YJM993]" 97.01 218 100.00 100.00 1.06e-35 GB AJU40024 "Tho1p [Saccharomyces cerevisiae YJM693]" 97.01 218 100.00 100.00 1.06e-35 GB AJU40279 "Tho1p [Saccharomyces cerevisiae YJM969]" 97.01 218 100.00 100.00 1.06e-35 REF NP_010985 "Tho1p [Saccharomyces cerevisiae S288c]" 97.01 218 100.00 100.00 1.06e-35 SP P40040 "RecName: Full=Protein THO1" 97.01 218 100.00 100.00 1.06e-35 TPG DAA07722 "TPA: Tho1p [Saccharomyces cerevisiae S288c]" 97.01 218 100.00 100.00 1.06e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PROTEIN_THO1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PROTEIN_THO1 'recombinant technology' 'Escherichia coli' Escherichia coli . 'modified pRSETa' na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_THO1 1.5 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name Ansig _Version any loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details 'Refinement details can be found in the JRNL citation above' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_1H-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label $sample_1 save_ save_1H-DQF-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-DQF-COSY _Sample_label $sample_1 save_ save_1H-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [293], pressure [1], ionStrength [120.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 293.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449519 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4uzx/ebi/tho1.dep.data.csh' loop_ _Software_label $CNS stop_ loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCACB CBCA(CO)NH HNCO HN(CA)CO HNHB 1H-NOESY 1H-DQF-COSY 1H-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 'PROTEIN THO1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.554 0.01 1 2 1 1 GLY HA2 H 3.994 0.01 1 3 1 1 GLY HA3 H 3.994 0.01 1 4 1 1 GLY C C 174.530 0.10 1 5 1 1 GLY CA C 45.640 0.10 1 6 1 1 GLY N N 108.520 0.10 1 7 2 2 SER H H 8.345 0.01 1 8 2 2 SER HA H 4.430 0.01 1 9 2 2 SER HB2 H 3.815 0.01 1 10 2 2 SER HB3 H 3.815 0.01 1 11 2 2 SER C C 174.630 0.10 1 12 2 2 SER CA C 58.700 0.10 1 13 2 2 SER CB C 64.480 0.10 1 14 2 2 SER N N 115.710 0.10 1 15 3 3 ALA H H 8.369 0.01 1 16 3 3 ALA HA H 4.348 0.01 1 17 3 3 ALA HB H 1.333 0.01 1 18 3 3 ALA C C 178.040 0.10 1 19 3 3 ALA CA C 52.710 0.10 1 20 3 3 ALA CB C 19.810 0.10 1 21 3 3 ALA N N 126.240 0.10 1 22 4 4 LEU H H 8.168 0.01 1 23 4 4 LEU HA H 4.438 0.01 1 24 4 4 LEU HB2 H 1.450 0.01 1 25 4 4 LEU HB3 H 1.592 0.01 1 26 4 4 LEU HG H 1.652 0.01 1 27 4 4 LEU HD1 H 0.800 0.01 2 28 4 4 LEU HD2 H 0.776 0.01 2 29 4 4 LEU C C 177.410 0.10 1 30 4 4 LEU CA C 54.990 0.10 1 31 4 4 LEU CB C 43.940 0.10 1 32 4 4 LEU CD1 C 21.210 0.10 1 33 4 4 LEU CD2 C 24.360 0.10 1 34 4 4 LEU N N 121.470 0.10 1 35 5 5 SER H H 9.061 0.01 1 36 5 5 SER HA H 4.737 0.01 1 37 5 5 SER HB2 H 4.003 0.01 2 38 5 5 SER HB3 H 4.394 0.01 2 39 5 5 SER C C 173.830 0.10 1 40 5 5 SER CA C 56.940 0.10 1 41 5 5 SER CB C 63.710 0.10 1 42 5 5 SER N N 119.660 0.10 1 43 6 6 PRO HA H 4.217 0.01 1 44 6 6 PRO HB2 H 1.949 0.01 2 45 6 6 PRO HB3 H 2.427 0.01 2 46 6 6 PRO HG2 H 2.068 0.01 2 47 6 6 PRO HG3 H 2.228 0.01 2 48 6 6 PRO HD2 H 3.918 0.01 2 49 6 6 PRO HD3 H 3.947 0.01 2 50 6 6 PRO C C 180.240 0.10 1 51 6 6 PRO CA C 66.580 0.10 1 52 6 6 PRO CB C 32.410 0.10 1 53 7 7 GLU H H 8.717 0.01 1 54 7 7 GLU HA H 4.006 0.01 1 55 7 7 GLU HB2 H 1.945 0.01 2 56 7 7 GLU HB3 H 2.024 0.01 2 57 7 7 GLU HG2 H 2.273 0.01 2 58 7 7 GLU HG3 H 2.402 0.01 2 59 7 7 GLU C C 180.000 0.10 1 60 7 7 GLU CA C 60.530 0.10 1 61 7 7 GLU CB C 29.530 0.10 1 62 7 7 GLU N N 117.380 0.10 1 63 8 8 GLU H H 7.902 0.01 1 64 8 8 GLU HA H 4.084 0.01 1 65 8 8 GLU HB2 H 2.346 0.01 2 66 8 8 GLU HB3 H 1.976 0.01 2 67 8 8 GLU HG2 H 2.218 0.01 2 68 8 8 GLU HG3 H 2.326 0.01 2 69 8 8 GLU C C 180.350 0.10 1 70 8 8 GLU CA C 59.620 0.10 1 71 8 8 GLU CB C 31.200 0.10 1 72 8 8 GLU N N 122.280 0.10 1 73 9 9 ILE H H 8.422 0.01 1 74 9 9 ILE HA H 3.515 0.01 1 75 9 9 ILE HB H 1.837 0.01 1 76 9 9 ILE HG12 H 0.934 0.01 2 77 9 9 ILE HG13 H 1.669 0.01 2 78 9 9 ILE HG2 H 0.829 0.01 1 79 9 9 ILE HD1 H 0.778 0.01 1 80 9 9 ILE C C 177.590 0.10 1 81 9 9 ILE CA C 66.120 0.10 1 82 9 9 ILE CB C 38.440 0.10 1 83 9 9 ILE CG2 C 15.870 0.10 1 84 9 9 ILE CD1 C 11.530 0.10 1 85 9 9 ILE N N 121.190 0.10 1 86 10 10 LYS H H 7.924 0.01 1 87 10 10 LYS HA H 3.605 0.01 1 88 10 10 LYS HB2 H 1.899 0.01 1 89 10 10 LYS HB3 H 1.899 0.01 1 90 10 10 LYS HG2 H 1.188 0.01 2 91 10 10 LYS HG3 H 1.315 0.01 2 92 10 10 LYS HD2 H 1.682 0.01 1 93 10 10 LYS HD3 H 1.682 0.01 1 94 10 10 LYS HE2 H 3.090 0.01 2 95 10 10 LYS HE3 H 2.892 0.01 2 96 10 10 LYS C C 177.800 0.10 1 97 10 10 LYS CA C 60.910 0.10 1 98 10 10 LYS CB C 32.960 0.10 1 99 10 10 LYS N N 120.120 0.10 1 100 11 11 ALA H H 7.700 0.01 1 101 11 11 ALA HA H 4.022 0.01 1 102 11 11 ALA HB H 1.459 0.01 1 103 11 11 ALA C C 181.400 0.10 1 104 11 11 ALA CA C 55.800 0.10 1 105 11 11 ALA CB C 18.620 0.10 1 106 11 11 ALA N N 119.070 0.10 1 107 12 12 LYS H H 8.050 0.01 1 108 12 12 LYS HA H 4.080 0.01 1 109 12 12 LYS HB2 H 1.914 0.01 2 110 12 12 LYS HB3 H 1.819 0.01 2 111 12 12 LYS HG2 H 1.602 0.01 2 112 12 12 LYS HG3 H 1.428 0.01 2 113 12 12 LYS HD2 H 1.623 0.01 1 114 12 12 LYS HD3 H 1.623 0.01 1 115 12 12 LYS HE2 H 2.946 0.01 2 116 12 12 LYS HE3 H 2.908 0.01 2 117 12 12 LYS C C 179.910 0.10 1 118 12 12 LYS CA C 59.780 0.10 1 119 12 12 LYS CB C 33.320 0.10 1 120 12 12 LYS N N 119.120 0.10 1 121 13 13 ALA H H 8.587 0.01 1 122 13 13 ALA HA H 3.960 0.01 1 123 13 13 ALA HB H 1.379 0.01 1 124 13 13 ALA C C 179.530 0.10 1 125 13 13 ALA CA C 55.810 0.10 1 126 13 13 ALA CB C 20.290 0.10 1 127 13 13 ALA N N 122.100 0.10 1 128 14 14 LEU H H 8.555 0.01 1 129 14 14 LEU HA H 3.963 0.01 1 130 14 14 LEU HB2 H 1.397 0.01 1 131 14 14 LEU HB3 H 1.831 0.01 1 132 14 14 LEU HG H 1.756 0.01 1 133 14 14 LEU HD1 H 0.826 0.01 2 134 14 14 LEU HD2 H 0.863 0.01 2 135 14 14 LEU C C 179.980 0.10 1 136 14 14 LEU CA C 58.680 0.10 1 137 14 14 LEU CB C 41.470 0.10 1 138 14 14 LEU N N 117.020 0.10 1 139 15 15 ASP H H 8.005 0.01 1 140 15 15 ASP HA H 4.420 0.01 1 141 15 15 ASP HB2 H 2.742 0.01 1 142 15 15 ASP HB3 H 2.742 0.01 1 143 15 15 ASP C C 178.830 0.10 1 144 15 15 ASP CA C 58.300 0.10 1 145 15 15 ASP CB C 41.990 0.10 1 146 15 15 ASP N N 120.590 0.10 1 147 16 16 LEU H H 7.755 0.01 1 148 16 16 LEU HA H 4.053 0.01 1 149 16 16 LEU HB2 H 1.744 0.01 2 150 16 16 LEU HB3 H 1.792 0.01 2 151 16 16 LEU HG H 1.575 0.01 1 152 16 16 LEU HD1 H 0.913 0.01 2 153 16 16 LEU HD2 H 0.823 0.01 2 154 16 16 LEU C C 180.610 0.10 1 155 16 16 LEU CA C 58.850 0.10 1 156 16 16 LEU CB C 42.770 0.10 1 157 16 16 LEU CD1 C 22.640 0.10 1 158 16 16 LEU CD2 C 22.700 0.10 1 159 16 16 LEU N N 119.430 0.10 1 160 17 17 LEU H H 8.756 0.01 1 161 17 17 LEU HA H 3.867 0.01 1 162 17 17 LEU HB2 H 1.348 0.01 1 163 17 17 LEU HB3 H 1.818 0.01 1 164 17 17 LEU HG H 1.836 0.01 1 165 17 17 LEU HD1 H 0.702 0.01 2 166 17 17 LEU HD2 H 0.805 0.01 2 167 17 17 LEU C C 179.580 0.10 1 168 17 17 LEU CA C 58.730 0.10 1 169 17 17 LEU CB C 43.320 0.10 1 170 17 17 LEU CD1 C 23.870 0.10 1 171 17 17 LEU CD2 C 21.100 0.10 1 172 17 17 LEU N N 118.860 0.10 1 173 18 18 ASN H H 8.669 0.01 1 174 18 18 ASN HA H 4.393 0.01 1 175 18 18 ASN HB2 H 2.524 0.01 1 176 18 18 ASN HB3 H 3.009 0.01 1 177 18 18 ASN HD21 H 6.921 0.01 1 178 18 18 ASN HD22 H 7.422 0.01 1 179 18 18 ASN C C 179.160 0.10 1 180 18 18 ASN CA C 57.660 0.10 1 181 18 18 ASN CB C 39.070 0.10 1 182 18 18 ASN N N 117.600 0.10 1 183 19 19 LYS H H 7.993 0.01 1 184 19 19 LYS HA H 4.081 0.01 1 185 19 19 LYS HB2 H 2.009 0.01 2 186 19 19 LYS HB3 H 1.908 0.01 2 187 19 19 LYS HG2 H 1.569 0.01 2 188 19 19 LYS HG3 H 1.386 0.01 2 189 19 19 LYS HD2 H 1.631 0.01 1 190 19 19 LYS HE2 H 2.925 0.01 1 191 19 19 LYS HE3 H 2.925 0.01 1 192 19 19 LYS C C 180.580 0.10 1 193 19 19 LYS CA C 60.810 0.10 1 194 19 19 LYS CB C 32.750 0.10 1 195 19 19 LYS N N 121.770 0.10 1 196 20 20 LYS H H 8.058 0.01 1 197 20 20 LYS HA H 3.957 0.01 1 198 20 20 LYS HB2 H 1.823 0.01 2 199 20 20 LYS HB3 H 2.069 0.01 2 200 20 20 LYS HG2 H 1.404 0.01 1 201 20 20 LYS HG3 H 1.404 0.01 1 202 20 20 LYS HD2 H 1.638 0.01 2 203 20 20 LYS HD3 H 1.569 0.01 2 204 20 20 LYS HE2 H 2.801 0.01 1 205 20 20 LYS HE3 H 2.801 0.01 1 206 20 20 LYS C C 180.130 0.10 1 207 20 20 LYS CA C 60.750 0.10 1 208 20 20 LYS CB C 33.710 0.10 1 209 20 20 LYS N N 120.230 0.10 1 210 21 21 LEU H H 8.613 0.01 1 211 21 21 LEU HA H 3.979 0.01 1 212 21 21 LEU HB2 H 1.976 0.01 1 213 21 21 LEU HB3 H 1.403 0.01 1 214 21 21 LEU HG H 1.501 0.01 1 215 21 21 LEU HD1 H 0.923 0.01 2 216 21 21 LEU HD2 H 0.828 0.01 2 217 21 21 LEU C C 178.500 0.10 1 218 21 21 LEU CA C 58.600 0.10 1 219 21 21 LEU CB C 42.520 0.10 1 220 21 21 LEU CD1 C 22.700 0.10 1 221 21 21 LEU CD2 C 24.290 0.10 1 222 21 21 LEU N N 122.930 0.10 1 223 22 22 HIS H H 8.336 0.01 1 224 22 22 HIS HA H 4.402 0.01 1 225 22 22 HIS HB2 H 3.242 0.01 1 226 22 22 HIS HB3 H 3.242 0.01 1 227 22 22 HIS HD2 H 7.091 0.01 1 228 22 22 HIS HE1 H 8.059 0.01 1 229 22 22 HIS C C 178.420 0.10 1 230 22 22 HIS CA C 59.700 0.10 1 231 22 22 HIS CB C 29.890 0.10 1 232 22 22 HIS N N 118.420 0.10 1 233 23 23 ARG H H 7.817 0.01 1 234 23 23 ARG HA H 3.994 0.01 1 235 23 23 ARG HB2 H 1.927 0.01 1 236 23 23 ARG HB3 H 1.927 0.01 1 237 23 23 ARG HG2 H 1.799 0.01 2 238 23 23 ARG HG3 H 1.655 0.01 2 239 23 23 ARG HD2 H 3.163 0.01 1 240 23 23 ARG HD3 H 3.163 0.01 1 241 23 23 ARG HE H 7.265 0.01 1 242 23 23 ARG C C 178.050 0.10 1 243 23 23 ARG CA C 59.870 0.10 1 244 23 23 ARG CB C 30.750 0.10 1 245 23 23 ARG N N 118.900 0.10 1 246 24 24 ALA H H 8.149 0.01 1 247 24 24 ALA HA H 4.149 0.01 1 248 24 24 ALA HB H 1.328 0.01 1 249 24 24 ALA C C 180.030 0.10 1 250 24 24 ALA CA C 55.250 0.10 1 251 24 24 ALA CB C 19.150 0.10 1 252 24 24 ALA N N 121.930 0.10 1 253 25 25 ASN H H 8.167 0.01 1 254 25 25 ASN HA H 4.407 0.01 1 255 25 25 ASN HB2 H 2.670 0.01 2 256 25 25 ASN HB3 H 2.756 0.01 2 257 25 25 ASN HD21 H 6.769 0.01 1 258 25 25 ASN HD22 H 7.343 0.01 1 259 25 25 ASN C C 177.790 0.10 1 260 25 25 ASN CA C 55.920 0.10 1 261 25 25 ASN CB C 39.720 0.10 1 262 25 25 ASN N N 115.330 0.10 1 263 26 26 LYS H H 8.013 0.01 1 264 26 26 LYS HA H 3.937 0.01 1 265 26 26 LYS HB2 H 1.534 0.01 1 266 26 26 LYS HB3 H 1.534 0.01 1 267 26 26 LYS HG2 H 1.073 0.01 2 268 26 26 LYS HG3 H 0.831 0.01 2 269 26 26 LYS HD2 H 1.459 0.01 2 270 26 26 LYS HD3 H 1.383 0.01 2 271 26 26 LYS HE2 H 2.782 0.01 1 272 26 26 LYS HE3 H 2.782 0.01 1 273 26 26 LYS C C 178.260 0.10 1 274 26 26 LYS CA C 58.720 0.10 1 275 26 26 LYS CB C 33.020 0.10 1 276 26 26 LYS N N 120.800 0.10 1 277 27 27 PHE H H 8.200 0.01 1 278 27 27 PHE HA H 4.614 0.01 1 279 27 27 PHE HB2 H 3.250 0.01 1 280 27 27 PHE HB3 H 3.000 0.01 1 281 27 27 PHE HD1 H 7.345 0.01 1 282 27 27 PHE HD2 H 7.345 0.01 1 283 27 27 PHE HE1 H 7.314 0.01 1 284 27 27 PHE HE2 H 7.314 0.01 1 285 27 27 PHE HZ H 7.266 0.01 1 286 27 27 PHE C C 177.220 0.10 1 287 27 27 PHE CA C 58.440 0.10 1 288 27 27 PHE CB C 39.200 0.10 1 289 27 27 PHE N N 115.850 0.10 1 290 28 28 GLY H H 7.848 0.01 1 291 28 28 GLY HA2 H 3.916 0.01 2 292 28 28 GLY HA3 H 3.884 0.01 2 293 28 28 GLY C C 175.610 0.10 1 294 28 28 GLY CA C 47.340 0.10 1 295 28 28 GLY N N 109.240 0.10 1 296 29 29 GLN H H 8.012 0.01 1 297 29 29 GLN HA H 4.186 0.01 1 298 29 29 GLN HB2 H 2.219 0.01 2 299 29 29 GLN HB3 H 1.839 0.01 2 300 29 29 GLN HG2 H 2.404 0.01 2 301 29 29 GLN HG3 H 2.321 0.01 2 302 29 29 GLN HE21 H 6.729 0.01 1 303 29 29 GLN HE22 H 7.721 0.01 1 304 29 29 GLN C C 175.180 0.10 1 305 29 29 GLN CA C 56.930 0.10 1 306 29 29 GLN CB C 30.090 0.10 1 307 29 29 GLN N N 117.520 0.10 1 308 30 30 ASP H H 8.440 0.01 1 309 30 30 ASP HA H 4.489 0.01 1 310 30 30 ASP HB2 H 2.615 0.01 2 311 30 30 ASP HB3 H 2.791 0.01 2 312 30 30 ASP C C 177.260 0.10 1 313 30 30 ASP CA C 54.770 0.10 1 314 30 30 ASP CB C 42.470 0.10 1 315 30 30 ASP N N 119.600 0.10 1 316 31 31 GLN H H 8.663 0.01 1 317 31 31 GLN HA H 3.794 0.01 1 318 31 31 GLN HB2 H 2.163 0.01 2 319 31 31 GLN HB3 H 1.963 0.01 2 320 31 31 GLN HG2 H 2.410 0.01 2 321 31 31 GLN HG3 H 2.375 0.01 2 322 31 31 GLN HE21 H 6.834 0.01 1 323 31 31 GLN HE22 H 7.833 0.01 1 324 31 31 GLN C C 177.660 0.10 1 325 31 31 GLN CA C 58.660 0.10 1 326 31 31 GLN CB C 28.960 0.10 1 327 31 31 GLN N N 124.100 0.10 1 328 32 32 ALA H H 8.584 0.01 1 329 32 32 ALA HA H 4.167 0.01 1 330 32 32 ALA HB H 1.404 0.01 1 331 32 32 ALA C C 181.160 0.10 1 332 32 32 ALA CA C 55.590 0.10 1 333 32 32 ALA CB C 18.770 0.10 1 334 32 32 ALA N N 120.430 0.10 1 335 33 33 ASP H H 7.682 0.01 1 336 33 33 ASP HA H 4.408 0.01 1 337 33 33 ASP HB2 H 2.609 0.01 2 338 33 33 ASP HB3 H 2.815 0.01 2 339 33 33 ASP C C 179.010 0.10 1 340 33 33 ASP CA C 57.170 0.10 1 341 33 33 ASP CB C 40.960 0.10 1 342 33 33 ASP N N 119.030 0.10 1 343 34 34 ILE H H 7.432 0.01 1 344 34 34 ILE HA H 3.404 0.01 1 345 34 34 ILE HB H 1.865 0.01 1 346 34 34 ILE HG12 H 1.453 0.01 2 347 34 34 ILE HG13 H 0.882 0.01 2 348 34 34 ILE HG2 H 0.860 0.01 1 349 34 34 ILE HD1 H 0.693 0.01 1 350 34 34 ILE C C 178.060 0.10 1 351 34 34 ILE CA C 65.980 0.10 1 352 34 34 ILE CB C 38.370 0.10 1 353 34 34 ILE CG2 C 15.340 0.10 1 354 34 34 ILE CD1 C 11.300 0.10 1 355 34 34 ILE N N 121.610 0.10 1 356 35 35 ASP H H 8.678 0.01 1 357 35 35 ASP HA H 4.321 0.01 1 358 35 35 ASP HB2 H 2.600 0.01 2 359 35 35 ASP HB3 H 2.713 0.01 2 360 35 35 ASP C C 179.660 0.10 1 361 35 35 ASP CA C 57.930 0.10 1 362 35 35 ASP CB C 40.880 0.10 1 363 35 35 ASP N N 119.260 0.10 1 364 36 36 SER H H 7.882 0.01 1 365 36 36 SER HA H 4.109 0.01 1 366 36 36 SER HB2 H 3.999 0.01 2 367 36 36 SER HB3 H 4.017 0.01 2 368 36 36 SER C C 178.370 0.10 1 369 36 36 SER CA C 61.890 0.10 1 370 36 36 SER CB C 63.320 0.10 1 371 36 36 SER N N 113.760 0.10 1 372 37 37 LEU H H 7.947 0.01 1 373 37 37 LEU HA H 4.112 0.01 1 374 37 37 LEU HB2 H 1.208 0.01 1 375 37 37 LEU HB3 H 2.061 0.01 1 376 37 37 LEU HG H 1.771 0.01 1 377 37 37 LEU HD1 H 0.704 0.01 2 378 37 37 LEU HD2 H 0.865 0.01 2 379 37 37 LEU C C 179.440 0.10 1 380 37 37 LEU CA C 58.670 0.10 1 381 37 37 LEU CB C 43.520 0.10 1 382 37 37 LEU CD1 C 23.580 0.10 1 383 37 37 LEU CD2 C 24.650 0.10 1 384 37 37 LEU N N 122.830 0.10 1 385 38 38 GLN H H 8.556 0.01 1 386 38 38 GLN HA H 3.965 0.01 1 387 38 38 GLN HB2 H 2.214 0.01 2 388 38 38 GLN HB3 H 2.109 0.01 2 389 38 38 GLN HG2 H 2.435 0.01 2 390 38 38 GLN HG3 H 2.308 0.01 2 391 38 38 GLN HE21 H 6.843 0.01 1 392 38 38 GLN HE22 H 7.082 0.01 1 393 38 38 GLN C C 179.500 0.10 1 394 38 38 GLN CA C 59.730 0.10 1 395 38 38 GLN CB C 29.010 0.10 1 396 38 38 GLN N N 118.190 0.10 1 397 39 39 ARG H H 8.185 0.01 1 398 39 39 ARG HA H 4.106 0.01 1 399 39 39 ARG HB2 H 2.037 0.01 2 400 39 39 ARG HB3 H 1.889 0.01 2 401 39 39 ARG HG2 H 1.882 0.01 2 402 39 39 ARG HG3 H 1.573 0.01 2 403 39 39 ARG HD2 H 3.139 0.01 2 404 39 39 ARG HD3 H 3.284 0.01 2 405 39 39 ARG HE H 7.457 0.01 1 406 39 39 ARG C C 180.170 0.10 1 407 39 39 ARG CA C 60.530 0.10 1 408 39 39 ARG CB C 30.820 0.10 1 409 39 39 ARG N N 118.830 0.10 1 410 40 40 GLN H H 8.097 0.01 1 411 40 40 GLN HA H 4.076 0.01 1 412 40 40 GLN HB2 H 2.296 0.01 2 413 40 40 GLN HB3 H 2.136 0.01 2 414 40 40 GLN HG2 H 2.592 0.01 2 415 40 40 GLN HG3 H 2.292 0.01 2 416 40 40 GLN HE21 H 6.796 0.01 1 417 40 40 GLN HE22 H 7.050 0.01 1 418 40 40 GLN C C 178.760 0.10 1 419 40 40 GLN CA C 60.130 0.10 1 420 40 40 GLN CB C 29.810 0.10 1 421 40 40 GLN N N 120.780 0.10 1 422 41 41 ILE H H 8.491 0.01 1 423 41 41 ILE HA H 3.311 0.01 1 424 41 41 ILE HB H 1.879 0.01 1 425 41 41 ILE HG12 H 1.770 0.01 1 426 41 41 ILE HG13 H 1.770 0.01 1 427 41 41 ILE HG2 H 0.825 0.01 1 428 41 41 ILE HD1 H 0.683 0.01 1 429 41 41 ILE C C 177.540 0.10 1 430 41 41 ILE CA C 66.830 0.10 1 431 41 41 ILE CB C 38.940 0.10 1 432 41 41 ILE CG2 C 14.860 0.10 1 433 41 41 ILE CD1 C 12.140 0.10 1 434 41 41 ILE N N 121.010 0.10 1 435 42 42 ASN H H 8.010 0.01 1 436 42 42 ASN HA H 4.381 0.01 1 437 42 42 ASN HB2 H 2.795 0.01 2 438 42 42 ASN HB3 H 2.857 0.01 2 439 42 42 ASN HD21 H 6.964 0.01 1 440 42 42 ASN HD22 H 7.690 0.01 1 441 42 42 ASN C C 178.290 0.10 1 442 42 42 ASN CA C 56.640 0.10 1 443 42 42 ASN CB C 38.870 0.10 1 444 42 42 ASN N N 116.710 0.10 1 445 43 43 ARG H H 7.974 0.01 1 446 43 43 ARG HA H 4.211 0.01 1 447 43 43 ARG HB2 H 2.114 0.01 2 448 43 43 ARG HB3 H 2.032 0.01 2 449 43 43 ARG HG2 H 1.892 0.01 2 450 43 43 ARG HG3 H 1.841 0.01 2 451 43 43 ARG HD2 H 3.225 0.01 1 452 43 43 ARG HD3 H 3.225 0.01 1 453 43 43 ARG HE H 7.267 0.01 1 454 43 43 ARG C C 178.860 0.10 1 455 43 43 ARG CA C 60.340 0.10 1 456 43 43 ARG CB C 30.710 0.10 1 457 43 43 ARG N N 119.420 0.10 1 458 44 44 VAL H H 8.415 0.01 1 459 44 44 VAL HA H 3.826 0.01 1 460 44 44 VAL HB H 1.992 0.01 1 461 44 44 VAL HG1 H 0.690 0.01 2 462 44 44 VAL HG2 H 0.876 0.01 2 463 44 44 VAL C C 179.690 0.10 1 464 44 44 VAL CA C 66.070 0.10 1 465 44 44 VAL CB C 31.920 0.10 1 466 44 44 VAL CG1 C 21.120 0.10 1 467 44 44 VAL CG2 C 22.060 0.10 1 468 44 44 VAL N N 120.980 0.10 1 469 45 45 GLU H H 8.632 0.01 1 470 45 45 GLU HA H 3.773 0.01 1 471 45 45 GLU HB2 H 1.938 0.01 2 472 45 45 GLU HB3 H 2.144 0.01 2 473 45 45 GLU HG2 H 2.400 0.01 1 474 45 45 GLU HG3 H 2.400 0.01 1 475 45 45 GLU C C 178.800 0.10 1 476 45 45 GLU CA C 60.680 0.10 1 477 45 45 GLU CB C 30.220 0.10 1 478 45 45 GLU N N 118.690 0.10 1 479 46 46 LYS H H 7.279 0.01 1 480 46 46 LYS HA H 3.950 0.01 1 481 46 46 LYS HB2 H 1.377 0.01 2 482 46 46 LYS HB3 H 1.018 0.01 2 483 46 46 LYS HG2 H 0.691 0.01 2 484 46 46 LYS HG3 H 0.673 0.01 2 485 46 46 LYS HD2 H 1.374 0.01 1 486 46 46 LYS HD3 H 1.374 0.01 1 487 46 46 LYS HE2 H 2.760 0.01 1 488 46 46 LYS HE3 H 2.760 0.01 1 489 46 46 LYS C C 178.960 0.10 1 490 46 46 LYS CA C 58.830 0.10 1 491 46 46 LYS CB C 34.150 0.10 1 492 46 46 LYS N N 115.130 0.10 1 493 47 47 PHE H H 8.758 0.01 1 494 47 47 PHE HA H 4.783 0.01 1 495 47 47 PHE HB2 H 3.238 0.01 1 496 47 47 PHE HB3 H 2.915 0.01 1 497 47 47 PHE HD1 H 7.368 0.01 1 498 47 47 PHE HD2 H 7.368 0.01 1 499 47 47 PHE HE1 H 7.329 0.01 1 500 47 47 PHE HE2 H 7.329 0.01 1 501 47 47 PHE HZ H 7.264 0.01 1 502 47 47 PHE C C 177.570 0.10 1 503 47 47 PHE CA C 58.530 0.10 1 504 47 47 PHE CB C 41.230 0.10 1 505 47 47 PHE N N 115.340 0.10 1 506 48 48 GLY H H 8.591 0.01 1 507 48 48 GLY HA2 H 3.541 0.01 2 508 48 48 GLY HA3 H 4.303 0.01 2 509 48 48 GLY C C 172.410 0.10 1 510 48 48 GLY CA C 45.010 0.10 1 511 48 48 GLY N N 110.720 0.10 1 512 49 49 VAL H H 7.938 0.01 1 513 49 49 VAL HA H 3.955 0.01 1 514 49 49 VAL HB H 1.729 0.01 1 515 49 49 VAL HG1 H 0.562 0.01 2 516 49 49 VAL HG2 H 0.681 0.01 2 517 49 49 VAL C C 175.440 0.10 1 518 49 49 VAL CA C 62.030 0.10 1 519 49 49 VAL CB C 34.050 0.10 1 520 49 49 VAL CG1 C 18.630 0.10 1 521 49 49 VAL CG2 C 21.470 0.10 1 522 49 49 VAL N N 117.900 0.10 1 523 50 50 ASP H H 8.744 0.01 1 524 50 50 ASP HA H 4.637 0.01 1 525 50 50 ASP HB2 H 2.608 0.01 2 526 50 50 ASP HB3 H 2.714 0.01 2 527 50 50 ASP C C 178.620 0.10 1 528 50 50 ASP CA C 53.240 0.10 1 529 50 50 ASP CB C 41.790 0.10 1 530 50 50 ASP N N 127.470 0.10 1 531 51 51 LEU H H 9.146 0.01 1 532 51 51 LEU HA H 3.837 0.01 1 533 51 51 LEU HB2 H 1.506 0.01 2 534 51 51 LEU HB3 H 1.673 0.01 2 535 51 51 LEU HG H 1.719 0.01 1 536 51 51 LEU HD1 H 0.892 0.01 2 537 51 51 LEU HD2 H 0.738 0.01 2 538 51 51 LEU C C 177.020 0.10 1 539 51 51 LEU CA C 57.640 0.10 1 540 51 51 LEU CB C 41.250 0.10 1 541 51 51 LEU CD1 C 23.200 0.10 1 542 51 51 LEU CD2 C 20.780 0.10 1 543 51 51 LEU N N 129.260 0.10 1 544 52 52 ASN H H 8.527 0.01 1 545 52 52 ASN HA H 4.807 0.01 1 546 52 52 ASN HB2 H 2.672 0.01 2 547 52 52 ASN HB3 H 2.839 0.01 2 548 52 52 ASN HD21 H 6.866 0.01 1 549 52 52 ASN HD22 H 7.760 0.01 1 550 52 52 ASN C C 175.500 0.10 1 551 52 52 ASN CA C 53.270 0.10 1 552 52 52 ASN CB C 39.040 0.10 1 553 52 52 ASN N N 115.650 0.10 1 554 53 53 SER H H 7.582 0.01 1 555 53 53 SER HA H 4.496 0.01 1 556 53 53 SER HB2 H 3.937 0.01 2 557 53 53 SER HB3 H 4.326 0.01 2 558 53 53 SER C C 175.690 0.10 1 559 53 53 SER CA C 58.430 0.10 1 560 53 53 SER CB C 67.510 0.10 1 561 53 53 SER N N 114.170 0.10 1 562 54 54 LYS H H 8.820 0.01 1 563 54 54 LYS HA H 4.082 0.01 1 564 54 54 LYS HB2 H 1.817 0.01 1 565 54 54 LYS HB3 H 1.817 0.01 1 566 54 54 LYS HG2 H 1.513 0.01 2 567 54 54 LYS HG3 H 1.466 0.01 2 568 54 54 LYS HD2 H 1.650 0.01 1 569 54 54 LYS HD3 H 1.650 0.01 1 570 54 54 LYS HE2 H 2.924 0.01 1 571 54 54 LYS HE3 H 2.924 0.01 1 572 54 54 LYS C C 179.680 0.10 1 573 54 54 LYS CA C 58.830 0.10 1 574 54 54 LYS CB C 32.000 0.10 1 575 54 54 LYS N N 122.730 0.10 1 576 55 55 LEU H H 8.048 0.01 1 577 55 55 LEU HA H 4.134 0.01 1 578 55 55 LEU HB2 H 1.655 0.01 1 579 55 55 LEU HB3 H 1.568 0.01 1 580 55 55 LEU HG H 1.423 0.01 1 581 55 55 LEU HD1 H 0.869 0.01 2 582 55 55 LEU HD2 H 0.881 0.01 2 583 55 55 LEU C C 178.360 0.10 1 584 55 55 LEU CA C 58.160 0.10 1 585 55 55 LEU CB C 42.180 0.10 1 586 55 55 LEU N N 120.630 0.10 1 587 56 56 ALA H H 7.390 0.01 1 588 56 56 ALA HA H 3.707 0.01 1 589 56 56 ALA HB H 1.412 0.01 1 590 56 56 ALA C C 179.950 0.10 1 591 56 56 ALA CA C 56.070 0.10 1 592 56 56 ALA CB C 19.160 0.10 1 593 56 56 ALA N N 118.430 0.10 1 594 57 57 GLU H H 7.307 0.01 1 595 57 57 GLU HA H 4.090 0.01 1 596 57 57 GLU HB2 H 2.156 0.01 1 597 57 57 GLU HB3 H 2.156 0.01 1 598 57 57 GLU HG2 H 2.123 0.01 2 599 57 57 GLU HG3 H 2.315 0.01 2 600 57 57 GLU C C 181.130 0.10 1 601 57 57 GLU CA C 59.590 0.10 1 602 57 57 GLU CB C 30.060 0.10 1 603 57 57 GLU N N 117.610 0.10 1 604 58 58 GLU H H 8.442 0.01 1 605 58 58 GLU HA H 3.962 0.01 1 606 58 58 GLU HB2 H 2.053 0.01 2 607 58 58 GLU HB3 H 2.152 0.01 2 608 58 58 GLU HG2 H 2.362 0.01 1 609 58 58 GLU HG3 H 2.362 0.01 1 610 58 58 GLU C C 179.470 0.10 1 611 58 58 GLU CA C 59.930 0.10 1 612 58 58 GLU CB C 30.060 0.10 1 613 58 58 GLU N N 122.750 0.10 1 614 59 59 LEU H H 7.822 0.01 1 615 59 59 LEU HA H 4.189 0.01 1 616 59 59 LEU HB2 H 1.530 0.01 1 617 59 59 LEU HB3 H 1.734 0.01 1 618 59 59 LEU HG H 1.827 0.01 1 619 59 59 LEU HD1 H 0.716 0.01 2 620 59 59 LEU HD2 H 0.775 0.01 2 621 59 59 LEU C C 177.410 0.10 1 622 59 59 LEU CA C 55.480 0.10 1 623 59 59 LEU CB C 43.730 0.10 1 624 59 59 LEU CD1 C 24.500 0.10 1 625 59 59 LEU CD2 C 21.300 0.10 1 626 59 59 LEU N N 115.960 0.10 1 627 60 60 GLY H H 7.839 0.01 1 628 60 60 GLY HA2 H 3.901 0.01 2 629 60 60 GLY HA3 H 4.004 0.01 2 630 60 60 GLY C C 175.900 0.10 1 631 60 60 GLY CA C 46.530 0.10 1 632 60 60 GLY N N 107.220 0.10 1 633 61 61 LEU H H 7.929 0.01 1 634 61 61 LEU HA H 4.193 0.01 1 635 61 61 LEU HB2 H 1.539 0.01 1 636 61 61 LEU HB3 H 1.582 0.01 1 637 61 61 LEU HG H 1.534 0.01 1 638 61 61 LEU HD1 H 0.804 0.01 2 639 61 61 LEU HD2 H 0.750 0.01 2 640 61 61 LEU C C 176.900 0.10 1 641 61 61 LEU CA C 55.790 0.10 1 642 61 61 LEU CB C 42.600 0.10 1 643 61 61 LEU CD1 C 23.630 0.10 1 644 61 61 LEU CD2 C 20.160 0.10 1 645 61 61 LEU N N 117.530 0.10 1 646 62 62 VAL H H 7.442 0.01 1 647 62 62 VAL HA H 4.245 0.01 1 648 62 62 VAL HB H 1.989 0.01 1 649 62 62 VAL HG1 H 0.852 0.01 2 650 62 62 VAL HG2 H 0.797 0.01 2 651 62 62 VAL C C 175.640 0.10 1 652 62 62 VAL CA C 60.990 0.10 1 653 62 62 VAL CB C 34.650 0.10 1 654 62 62 VAL CG1 C 19.340 0.10 1 655 62 62 VAL CG2 C 18.110 0.10 1 656 62 62 VAL N N 114.920 0.10 1 657 63 63 SER H H 8.406 0.01 1 658 63 63 SER HA H 4.432 0.01 1 659 63 63 SER HB2 H 3.762 0.01 1 660 63 63 SER HB3 H 3.762 0.01 1 661 63 63 SER C C 174.700 0.10 1 662 63 63 SER CA C 58.410 0.10 1 663 63 63 SER CB C 64.400 0.10 1 664 63 63 SER N N 119.160 0.10 1 665 64 64 ARG H H 8.465 0.01 1 666 64 64 ARG HA H 4.299 0.01 1 667 64 64 ARG HB2 H 1.780 0.01 2 668 64 64 ARG HB3 H 1.669 0.01 2 669 64 64 ARG HG2 H 1.561 0.01 2 670 64 64 ARG HG3 H 1.528 0.01 2 671 64 64 ARG HD2 H 3.128 0.01 1 672 64 64 ARG HD3 H 3.128 0.01 1 673 64 64 ARG HE H 7.242 0.01 1 674 64 64 ARG C C 176.580 0.10 1 675 64 64 ARG CA C 56.350 0.10 1 676 64 64 ARG CB C 31.380 0.10 1 677 64 64 ARG N N 123.520 0.10 1 678 65 65 LYS H H 8.386 0.01 1 679 65 65 LYS HA H 4.247 0.01 1 680 65 65 LYS HB2 H 1.759 0.01 2 681 65 65 LYS HB3 H 1.680 0.01 2 682 65 65 LYS HG2 H 1.378 0.01 2 683 65 65 LYS HG3 H 1.332 0.01 2 684 65 65 LYS HD2 H 1.602 0.01 1 685 65 65 LYS HD3 H 1.602 0.01 1 686 65 65 LYS HE2 H 2.920 0.01 1 687 65 65 LYS HE3 H 2.920 0.01 1 688 65 65 LYS C C 176.610 0.10 1 689 65 65 LYS CA C 56.720 0.10 1 690 65 65 LYS CB C 33.720 0.10 1 691 65 65 LYS N N 122.860 0.10 1 692 66 66 ASN H H 8.528 0.01 1 693 66 66 ASN HA H 4.667 0.01 1 694 66 66 ASN HB2 H 2.672 0.01 2 695 66 66 ASN HB3 H 2.832 0.01 2 696 66 66 ASN HD21 H 6.862 0.01 1 697 66 66 ASN HD22 H 7.591 0.01 1 698 66 66 ASN C C 174.510 0.10 1 699 66 66 ASN CA C 53.850 0.10 1 700 66 66 ASN CB C 39.410 0.10 1 701 66 66 ASN N N 120.430 0.10 1 702 67 67 GLU H H 7.875 0.01 1 703 67 67 GLU HA H 4.064 0.01 1 704 67 67 GLU HB2 H 1.965 0.01 2 705 67 67 GLU HB3 H 2.006 0.01 2 706 67 67 GLU HG2 H 2.108 0.01 1 707 67 67 GLU HG3 H 2.108 0.01 1 708 67 67 GLU C C 181.500 0.10 1 709 67 67 GLU CA C 58.430 0.10 1 710 67 67 GLU CB C 31.730 0.10 1 711 67 67 GLU N N 125.700 0.10 1 stop_ save_