data_11160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the HMG box of human Myeloid/lymphoid or mixed-lineage leukemia protein 3 homolog ; _BMRB_accession_number 11160 _BMRB_flat_file_name bmr11160.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Koshiba S. . . 5 Harada T. . . 6 Watanabe S. . . 7 Kigawa T. . . 8 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 513 "13C chemical shifts" 380 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-05 original author . stop_ _Original_release_date 2011-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the HMG box of human Myeloid/lymphoid or mixed-lineage leukemia protein 3 homolog ; _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Koshiba S. . . 5 Harada T. . . 6 Watanabe S. . . 7 Kigawa T. . . 8 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'Myeloid/lymphoid or mixed-lineage leukemia protein 3 homolog' _Enzyme_commission_number E.C.2.1.1.43 loop_ _Mol_system_component_name _Mol_label 'HMG (high mobility group) box, UNP residues 1631-1713' $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HMG (high mobility group) box, UNP residues 1631-1713' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSSGSSGNAQRSTLKWEKEE ALGEMATVAPVLYTNINFPN LKEEFPDWTTRVKQIAKLWR KASSQERAPYVQKARDNRAA LRINKVQMSN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 ALA 10 GLN 11 ARG 12 SER 13 THR 14 LEU 15 LYS 16 TRP 17 GLU 18 LYS 19 GLU 20 GLU 21 ALA 22 LEU 23 GLY 24 GLU 25 MET 26 ALA 27 THR 28 VAL 29 ALA 30 PRO 31 VAL 32 LEU 33 TYR 34 THR 35 ASN 36 ILE 37 ASN 38 PHE 39 PRO 40 ASN 41 LEU 42 LYS 43 GLU 44 GLU 45 PHE 46 PRO 47 ASP 48 TRP 49 THR 50 THR 51 ARG 52 VAL 53 LYS 54 GLN 55 ILE 56 ALA 57 LYS 58 LEU 59 TRP 60 ARG 61 LYS 62 ALA 63 SER 64 SER 65 GLN 66 GLU 67 ARG 68 ALA 69 PRO 70 TYR 71 VAL 72 GLN 73 LYS 74 ALA 75 ARG 76 ASP 77 ASN 78 ARG 79 ALA 80 ALA 81 LEU 82 ARG 83 ILE 84 ASN 85 LYS 86 VAL 87 GLN 88 MET 89 SER 90 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 2YUK "Solution Structure Of The Hmg Box Of Human MyeloidLYMPHOID Or Mixed-Lineage Leukemia Protein 3 Homolog" 100.00 90 100.00 100.00 6.17e-58 GB KFP32916 "Histone-lysine N-methyltransferase 2C, partial [Colius striatus]" 92.22 3499 98.80 98.80 1.12e-47 REF XP_010203152 "PREDICTED: histone-lysine N-methyltransferase 2C, partial [Colius striatus]" 92.22 3564 98.80 98.80 1.17e-47 REF XP_012426828 "PREDICTED: histone-lysine N-methyltransferase 2C isoform X1 [Taeniopygia guttata]" 92.22 4630 97.59 97.59 5.02e-47 REF XP_012426830 "PREDICTED: histone-lysine N-methyltransferase 2C isoform X2 [Taeniopygia guttata]" 92.22 4626 97.59 97.59 5.02e-47 REF XP_012426831 "PREDICTED: histone-lysine N-methyltransferase 2C isoform X3 [Taeniopygia guttata]" 92.22 4614 97.59 97.59 5.80e-47 REF XP_012426832 "PREDICTED: histone-lysine N-methyltransferase 2C isoform X4 [Taeniopygia guttata]" 92.22 4608 97.59 97.59 5.42e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens 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_1 'cell free synthesis' 'E. coli' Escherichia coli . P060327-10 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.11mM {Protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.11 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9747 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'HMG (high mobility group) box, UNP residues 1631-1713' _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 8 8 ASN HA H 4.692 0.030 1 2 8 8 ASN HB2 H 2.839 0.030 2 3 8 8 ASN HB3 H 2.762 0.030 2 4 8 8 ASN C C 175.531 0.300 1 5 8 8 ASN CA C 53.503 0.300 1 6 8 8 ASN CB C 38.893 0.300 1 7 9 9 ALA H H 8.329 0.030 1 8 9 9 ALA HA H 4.267 0.030 1 9 9 9 ALA HB H 1.397 0.030 1 10 9 9 ALA C C 178.081 0.300 1 11 9 9 ALA CA C 53.118 0.300 1 12 9 9 ALA CB C 19.025 0.300 1 13 9 9 ALA N N 124.392 0.300 1 14 10 10 GLN H H 8.305 0.030 1 15 10 10 GLN HA H 4.271 0.030 1 16 10 10 GLN HB2 H 2.117 0.030 2 17 10 10 GLN HB3 H 2.003 0.030 2 18 10 10 GLN HE21 H 7.530 0.030 2 19 10 10 GLN HE22 H 6.858 0.030 2 20 10 10 GLN HG2 H 2.376 0.030 1 21 10 10 GLN HG3 H 2.376 0.030 1 22 10 10 GLN C C 176.450 0.300 1 23 10 10 GLN CA C 56.310 0.300 1 24 10 10 GLN CB C 29.032 0.300 1 25 10 10 GLN CG C 33.959 0.300 1 26 10 10 GLN N N 118.975 0.300 1 27 10 10 GLN NE2 N 112.507 0.300 1 28 11 11 ARG H H 8.246 0.030 1 29 11 11 ARG C C 176.940 0.300 1 30 11 11 ARG CA C 56.218 0.300 1 31 11 11 ARG CB C 30.382 0.300 1 32 11 11 ARG N N 121.478 0.300 1 33 12 12 SER HA H 4.287 0.030 1 34 12 12 SER HB2 H 3.824 0.030 2 35 12 12 SER HB3 H 3.745 0.030 2 36 12 12 SER C C 175.508 0.300 1 37 12 12 SER CA C 59.018 0.300 1 38 12 12 SER CB C 63.403 0.300 1 39 13 13 THR H H 7.916 0.030 1 40 13 13 THR HA H 3.519 0.030 1 41 13 13 THR HB H 3.927 0.030 1 42 13 13 THR HG2 H 0.550 0.030 1 43 13 13 THR C C 175.632 0.300 1 44 13 13 THR CA C 62.059 0.300 1 45 13 13 THR CB C 69.096 0.300 1 46 13 13 THR CG2 C 20.856 0.300 1 47 13 13 THR N N 114.486 0.300 1 48 14 14 LEU H H 7.785 0.030 1 49 14 14 LEU HA H 4.222 0.030 1 50 14 14 LEU HB2 H 1.670 0.030 2 51 14 14 LEU HB3 H 1.508 0.030 2 52 14 14 LEU HD1 H 0.846 0.030 1 53 14 14 LEU HD2 H 0.835 0.030 1 54 14 14 LEU HG H 1.619 0.030 1 55 14 14 LEU C C 178.844 0.300 1 56 14 14 LEU CA C 57.109 0.300 1 57 14 14 LEU CB C 42.030 0.300 1 58 14 14 LEU CD1 C 24.783 0.300 2 59 14 14 LEU CD2 C 23.641 0.300 2 60 14 14 LEU CG C 27.036 0.300 1 61 14 14 LEU N N 123.568 0.300 1 62 15 15 LYS H H 8.437 0.030 1 63 15 15 LYS HA H 4.398 0.030 1 64 15 15 LYS HB2 H 2.070 0.030 2 65 15 15 LYS HB3 H 1.928 0.030 2 66 15 15 LYS HD2 H 1.702 0.030 2 67 15 15 LYS HD3 H 1.659 0.030 2 68 15 15 LYS HE2 H 2.931 0.030 1 69 15 15 LYS HE3 H 2.931 0.030 1 70 15 15 LYS HG2 H 1.433 0.030 2 71 15 15 LYS HG3 H 1.497 0.030 2 72 15 15 LYS C C 177.964 0.300 1 73 15 15 LYS CA C 57.296 0.300 1 74 15 15 LYS CB C 31.903 0.300 1 75 15 15 LYS CD C 29.091 0.300 1 76 15 15 LYS CE C 42.057 0.300 1 77 15 15 LYS CG C 25.163 0.300 1 78 15 15 LYS N N 118.572 0.300 1 79 16 16 TRP H H 8.513 0.030 1 80 16 16 TRP HA H 4.482 0.030 1 81 16 16 TRP HB2 H 3.717 0.030 2 82 16 16 TRP HB3 H 3.501 0.030 2 83 16 16 TRP HD1 H 6.992 0.030 1 84 16 16 TRP HE1 H 10.250 0.030 1 85 16 16 TRP HE3 H 7.311 0.030 1 86 16 16 TRP HH2 H 7.012 0.030 1 87 16 16 TRP HZ2 H 7.344 0.030 1 88 16 16 TRP HZ3 H 6.806 0.030 1 89 16 16 TRP C C 177.159 0.300 1 90 16 16 TRP CA C 59.368 0.300 1 91 16 16 TRP CB C 29.112 0.300 1 92 16 16 TRP CD1 C 122.983 0.300 1 93 16 16 TRP CE3 C 120.091 0.300 1 94 16 16 TRP CH2 C 124.550 0.300 1 95 16 16 TRP CZ2 C 114.638 0.300 1 96 16 16 TRP CZ3 C 121.043 0.300 1 97 16 16 TRP N N 119.998 0.300 1 98 16 16 TRP NE1 N 128.779 0.300 1 99 17 17 GLU H H 8.345 0.030 1 100 17 17 GLU HA H 2.998 0.030 1 101 17 17 GLU HB2 H 0.954 0.030 2 102 17 17 GLU HB3 H 1.483 0.030 2 103 17 17 GLU HG2 H 1.327 0.030 2 104 17 17 GLU HG3 H 1.610 0.030 2 105 17 17 GLU C C 179.536 0.300 1 106 17 17 GLU CA C 59.897 0.300 1 107 17 17 GLU CB C 28.735 0.300 1 108 17 17 GLU CG C 35.612 0.300 1 109 17 17 GLU N N 121.723 0.300 1 110 18 18 LYS H H 7.728 0.030 1 111 18 18 LYS HA H 4.059 0.030 1 112 18 18 LYS HB2 H 1.921 0.030 2 113 18 18 LYS HB3 H 1.861 0.030 2 114 18 18 LYS HD2 H 1.653 0.030 1 115 18 18 LYS HD3 H 1.653 0.030 1 116 18 18 LYS HE2 H 2.956 0.030 1 117 18 18 LYS HE3 H 2.956 0.030 1 118 18 18 LYS HG2 H 1.437 0.030 1 119 18 18 LYS HG3 H 1.437 0.030 1 120 18 18 LYS C C 178.703 0.300 1 121 18 18 LYS CA C 58.099 0.300 1 122 18 18 LYS CB C 31.903 0.300 1 123 18 18 LYS CD C 28.966 0.300 1 124 18 18 LYS CE C 42.131 0.300 1 125 18 18 LYS CG C 24.970 0.300 1 126 18 18 LYS N N 117.935 0.300 1 127 19 19 GLU H H 7.535 0.030 1 128 19 19 GLU HA H 3.942 0.030 1 129 19 19 GLU HB2 H 2.216 0.030 2 130 19 19 GLU HB3 H 2.086 0.030 2 131 19 19 GLU HG2 H 2.289 0.030 2 132 19 19 GLU HG3 H 2.057 0.030 2 133 19 19 GLU C C 179.443 0.300 1 134 19 19 GLU CA C 58.352 0.300 1 135 19 19 GLU CB C 29.327 0.300 1 136 19 19 GLU CG C 35.931 0.300 1 137 19 19 GLU N N 118.013 0.300 1 138 20 20 GLU H H 7.934 0.030 1 139 20 20 GLU HA H 4.288 0.030 1 140 20 20 GLU HB2 H 2.180 0.030 2 141 20 20 GLU HB3 H 2.100 0.030 2 142 20 20 GLU HG2 H 2.517 0.030 2 143 20 20 GLU HG3 H 2.239 0.030 2 144 20 20 GLU C C 178.929 0.300 1 145 20 20 GLU CA C 59.301 0.300 1 146 20 20 GLU CB C 29.955 0.300 1 147 20 20 GLU CG C 37.684 0.300 1 148 20 20 GLU N N 119.875 0.300 1 149 21 21 ALA H H 7.273 0.030 1 150 21 21 ALA HA H 4.244 0.030 1 151 21 21 ALA HB H 1.458 0.030 1 152 21 21 ALA C C 178.374 0.300 1 153 21 21 ALA CA C 53.258 0.300 1 154 21 21 ALA CB C 18.452 0.300 1 155 21 21 ALA N N 119.167 0.300 1 156 22 22 LEU H H 7.258 0.030 1 157 22 22 LEU HA H 4.186 0.030 1 158 22 22 LEU HB2 H 1.141 0.030 2 159 22 22 LEU HB3 H 1.783 0.030 2 160 22 22 LEU HD1 H 0.874 0.030 1 161 22 22 LEU HD2 H 0.770 0.030 1 162 22 22 LEU HG H 1.720 0.030 1 163 22 22 LEU C C 179.362 0.300 1 164 22 22 LEU CA C 54.977 0.300 1 165 22 22 LEU CB C 42.188 0.300 1 166 22 22 LEU CD1 C 25.875 0.300 2 167 22 22 LEU CD2 C 22.446 0.300 2 168 22 22 LEU CG C 26.569 0.300 1 169 22 22 LEU N N 116.138 0.300 1 170 23 23 GLY H H 7.550 0.030 1 171 23 23 GLY HA2 H 3.930 0.030 2 172 23 23 GLY HA3 H 3.839 0.030 2 173 23 23 GLY C C 176.763 0.300 1 174 23 23 GLY CA C 47.399 0.300 1 175 23 23 GLY N N 110.105 0.300 1 176 24 24 GLU H H 9.465 0.030 1 177 24 24 GLU HA H 4.080 0.030 1 178 24 24 GLU HB2 H 2.184 0.030 2 179 24 24 GLU HB3 H 2.075 0.030 2 180 24 24 GLU HG2 H 2.327 0.030 2 181 24 24 GLU HG3 H 2.239 0.030 2 182 24 24 GLU C C 175.067 0.300 1 183 24 24 GLU CA C 58.029 0.300 1 184 24 24 GLU CB C 28.811 0.300 1 185 24 24 GLU CG C 36.592 0.300 1 186 24 24 GLU N N 127.402 0.300 1 187 25 25 MET H H 7.949 0.030 1 188 25 25 MET HA H 4.653 0.030 1 189 25 25 MET HB2 H 2.017 0.030 2 190 25 25 MET HB3 H 2.333 0.030 2 191 25 25 MET HE H 1.999 0.030 1 192 25 25 MET HG2 H 2.697 0.030 2 193 25 25 MET HG3 H 2.388 0.030 2 194 25 25 MET C C 175.084 0.300 1 195 25 25 MET CA C 53.704 0.300 1 196 25 25 MET CB C 30.546 0.300 1 197 25 25 MET CE C 16.123 0.300 1 198 25 25 MET CG C 32.247 0.300 1 199 25 25 MET N N 116.254 0.300 1 200 26 26 ALA H H 6.735 0.030 1 201 26 26 ALA HA H 4.178 0.030 1 202 26 26 ALA HB H 1.362 0.030 1 203 26 26 ALA C C 177.393 0.300 1 204 26 26 ALA CA C 53.574 0.300 1 205 26 26 ALA CB C 18.941 0.300 1 206 26 26 ALA N N 119.781 0.300 1 207 27 27 THR H H 10.188 0.030 1 208 27 27 THR HA H 4.604 0.030 1 209 27 27 THR HB H 4.320 0.030 1 210 27 27 THR HG2 H 1.181 0.030 1 211 27 27 THR C C 173.567 0.300 1 212 27 27 THR CA C 61.782 0.300 1 213 27 27 THR CB C 70.105 0.300 1 214 27 27 THR CG2 C 21.868 0.300 1 215 27 27 THR N N 110.963 0.300 1 216 28 28 VAL H H 6.650 0.030 1 217 28 28 VAL HA H 4.154 0.030 1 218 28 28 VAL HB H 1.275 0.030 1 219 28 28 VAL HG1 H 0.184 0.030 1 220 28 28 VAL HG2 H 0.679 0.030 1 221 28 28 VAL C C 176.031 0.300 1 222 28 28 VAL CA C 60.038 0.300 1 223 28 28 VAL CB C 34.014 0.300 1 224 28 28 VAL CG1 C 20.875 0.300 2 225 28 28 VAL CG2 C 20.715 0.300 2 226 28 28 VAL N N 121.391 0.300 1 227 29 29 ALA H H 9.157 0.030 1 228 29 29 ALA HA H 3.725 0.030 1 229 29 29 ALA HB H 1.177 0.030 1 230 29 29 ALA C C 173.760 0.300 1 231 29 29 ALA CA C 57.146 0.300 1 232 29 29 ALA CB C 16.843 0.300 1 233 29 29 ALA N N 131.246 0.300 1 234 30 30 PRO HA H 2.939 0.030 1 235 30 30 PRO HB2 H 0.626 0.030 2 236 30 30 PRO HB3 H 1.144 0.030 2 237 30 30 PRO HD2 H 3.107 0.030 2 238 30 30 PRO HD3 H 2.376 0.030 2 239 30 30 PRO HG2 H 1.116 0.030 2 240 30 30 PRO HG3 H 0.458 0.030 2 241 30 30 PRO CA C 65.510 0.300 1 242 30 30 PRO CB C 30.084 0.300 1 243 30 30 PRO CD C 48.662 0.300 1 244 30 30 PRO CG C 26.968 0.300 1 245 31 31 VAL H H 5.453 0.030 1 246 31 31 VAL HA H 3.672 0.030 1 247 31 31 VAL HB H 1.380 0.030 1 248 31 31 VAL HG1 H 0.805 0.030 1 249 31 31 VAL HG2 H 0.270 0.030 1 250 31 31 VAL C C 176.546 0.300 1 251 31 31 VAL CA C 63.589 0.300 1 252 31 31 VAL CB C 32.084 0.300 1 253 31 31 VAL CG1 C 21.353 0.300 2 254 31 31 VAL CG2 C 22.429 0.300 2 255 31 31 VAL N N 111.271 0.300 1 256 32 32 LEU H H 7.873 0.030 1 257 32 32 LEU HA H 3.860 0.030 1 258 32 32 LEU HB2 H 2.043 0.030 2 259 32 32 LEU HB3 H 1.283 0.030 2 260 32 32 LEU HD1 H 1.108 0.030 1 261 32 32 LEU HD2 H 1.081 0.030 1 262 32 32 LEU HG H 1.752 0.030 1 263 32 32 LEU C C 177.601 0.300 1 264 32 32 LEU CA C 58.506 0.300 1 265 32 32 LEU CB C 42.126 0.300 1 266 32 32 LEU CD1 C 24.339 0.300 2 267 32 32 LEU CD2 C 27.222 0.300 2 268 32 32 LEU CG C 27.354 0.300 1 269 32 32 LEU N N 121.258 0.300 1 270 33 33 TYR H H 8.253 0.030 1 271 33 33 TYR HA H 3.586 0.030 1 272 33 33 TYR HB2 H 3.240 0.030 2 273 33 33 TYR HB3 H 2.750 0.030 2 274 33 33 TYR HD1 H 6.420 0.030 1 275 33 33 TYR HD2 H 6.420 0.030 1 276 33 33 TYR HE1 H 6.657 0.030 1 277 33 33 TYR HE2 H 6.657 0.030 1 278 33 33 TYR C C 178.997 0.300 1 279 33 33 TYR CA C 61.642 0.300 1 280 33 33 TYR CB C 38.970 0.300 1 281 33 33 TYR CD1 C 132.895 0.300 1 282 33 33 TYR CD2 C 132.895 0.300 1 283 33 33 TYR CE1 C 117.510 0.300 1 284 33 33 TYR CE2 C 117.510 0.300 1 285 33 33 TYR N N 114.986 0.300 1 286 34 34 THR H H 8.101 0.030 1 287 34 34 THR HA H 4.126 0.030 1 288 34 34 THR HB H 4.345 0.030 1 289 34 34 THR HG2 H 1.449 0.030 1 290 34 34 THR C C 177.185 0.300 1 291 34 34 THR CA C 66.343 0.300 1 292 34 34 THR CB C 67.685 0.300 1 293 34 34 THR CG2 C 24.678 0.300 1 294 34 34 THR N N 112.645 0.300 1 295 35 35 ASN H H 9.287 0.030 1 296 35 35 ASN HA H 4.453 0.030 1 297 35 35 ASN HB2 H 2.582 0.030 2 298 35 35 ASN HB3 H 3.089 0.030 2 299 35 35 ASN HD21 H 6.610 0.030 2 300 35 35 ASN HD22 H 7.866 0.030 2 301 35 35 ASN C C 178.099 0.300 1 302 35 35 ASN CA C 55.012 0.300 1 303 35 35 ASN CB C 37.178 0.300 1 304 35 35 ASN N N 123.450 0.300 1 305 35 35 ASN ND2 N 106.322 0.300 1 306 36 36 ILE H H 7.628 0.030 1 307 36 36 ILE HA H 3.816 0.030 1 308 36 36 ILE HB H 1.699 0.030 1 309 36 36 ILE HD1 H 1.024 0.030 1 310 36 36 ILE HG12 H 1.272 0.030 2 311 36 36 ILE HG13 H 1.780 0.030 2 312 36 36 ILE HG2 H 0.906 0.030 1 313 36 36 ILE C C 177.061 0.300 1 314 36 36 ILE CA C 63.783 0.300 1 315 36 36 ILE CB C 39.211 0.300 1 316 36 36 ILE CD1 C 13.350 0.300 1 317 36 36 ILE CG1 C 29.231 0.300 1 318 36 36 ILE CG2 C 16.707 0.300 1 319 36 36 ILE N N 115.073 0.300 1 320 37 37 ASN H H 7.801 0.030 1 321 37 37 ASN HA H 4.294 0.030 1 322 37 37 ASN HB2 H 1.872 0.030 2 323 37 37 ASN HB3 H 1.757 0.030 2 324 37 37 ASN HD21 H 6.973 0.030 2 325 37 37 ASN HD22 H 6.393 0.030 2 326 37 37 ASN C C 174.154 0.300 1 327 37 37 ASN CA C 55.643 0.300 1 328 37 37 ASN CB C 40.573 0.300 1 329 37 37 ASN N N 113.567 0.300 1 330 37 37 ASN ND2 N 115.175 0.300 1 331 38 38 PHE H H 8.587 0.030 1 332 38 38 PHE HA H 5.049 0.030 1 333 38 38 PHE HB2 H 2.807 0.030 2 334 38 38 PHE HB3 H 3.214 0.030 2 335 38 38 PHE HD1 H 7.056 0.030 1 336 38 38 PHE HD2 H 7.056 0.030 1 337 38 38 PHE HE1 H 7.222 0.030 1 338 38 38 PHE HE2 H 7.222 0.030 1 339 38 38 PHE HZ H 7.356 0.030 1 340 38 38 PHE C C 174.076 0.300 1 341 38 38 PHE CA C 55.798 0.300 1 342 38 38 PHE CB C 39.663 0.300 1 343 38 38 PHE CD1 C 132.152 0.300 1 344 38 38 PHE CD2 C 132.152 0.300 1 345 38 38 PHE CE1 C 131.221 0.300 1 346 38 38 PHE CE2 C 131.221 0.300 1 347 38 38 PHE CZ C 130.278 0.300 1 348 38 38 PHE N N 117.436 0.300 1 349 39 39 PRO HA H 4.501 0.030 1 350 39 39 PRO HB2 H 2.034 0.030 2 351 39 39 PRO HB3 H 2.374 0.030 2 352 39 39 PRO HD2 H 3.504 0.030 2 353 39 39 PRO HD3 H 3.141 0.030 2 354 39 39 PRO HG2 H 1.843 0.030 2 355 39 39 PRO HG3 H 1.974 0.030 2 356 39 39 PRO C C 177.323 0.300 1 357 39 39 PRO CA C 64.665 0.300 1 358 39 39 PRO CB C 31.946 0.300 1 359 39 39 PRO CD C 50.435 0.300 1 360 39 39 PRO CG C 27.140 0.300 1 361 40 40 ASN H H 8.797 0.030 1 362 40 40 ASN HA H 5.113 0.030 1 363 40 40 ASN HB2 H 2.759 0.030 2 364 40 40 ASN HB3 H 3.035 0.030 2 365 40 40 ASN HD21 H 6.958 0.030 2 366 40 40 ASN HD22 H 7.768 0.030 2 367 40 40 ASN C C 176.689 0.300 1 368 40 40 ASN CA C 52.909 0.300 1 369 40 40 ASN CB C 38.585 0.300 1 370 40 40 ASN N N 116.707 0.300 1 371 40 40 ASN ND2 N 113.632 0.300 1 372 41 41 LEU H H 7.826 0.030 1 373 41 41 LEU HA H 4.244 0.030 1 374 41 41 LEU HB2 H 2.150 0.030 2 375 41 41 LEU HB3 H 1.866 0.030 2 376 41 41 LEU HD1 H 0.983 0.030 1 377 41 41 LEU HD2 H 0.880 0.030 1 378 41 41 LEU HG H 1.902 0.030 1 379 41 41 LEU C C 178.517 0.300 1 380 41 41 LEU CA C 58.836 0.300 1 381 41 41 LEU CB C 42.608 0.300 1 382 41 41 LEU CD1 C 25.080 0.300 2 383 41 41 LEU CD2 C 25.883 0.300 2 384 41 41 LEU CG C 26.895 0.300 1 385 41 41 LEU N N 123.597 0.300 1 386 42 42 LYS H H 8.580 0.030 1 387 42 42 LYS HA H 3.970 0.030 1 388 42 42 LYS HB2 H 1.834 0.030 1 389 42 42 LYS HB3 H 1.834 0.030 1 390 42 42 LYS HD2 H 1.720 0.030 1 391 42 42 LYS HD3 H 1.720 0.030 1 392 42 42 LYS HE2 H 3.029 0.030 1 393 42 42 LYS HE3 H 3.029 0.030 1 394 42 42 LYS HG2 H 1.393 0.030 2 395 42 42 LYS HG3 H 1.486 0.030 2 396 42 42 LYS C C 177.098 0.300 1 397 42 42 LYS CA C 59.052 0.300 1 398 42 42 LYS CB C 31.671 0.300 1 399 42 42 LYS CD C 29.611 0.300 1 400 42 42 LYS CE C 41.844 0.300 1 401 42 42 LYS CG C 24.998 0.300 1 402 42 42 LYS N N 115.118 0.300 1 403 43 43 GLU H H 7.553 0.030 1 404 43 43 GLU HA H 4.077 0.030 1 405 43 43 GLU HB2 H 2.077 0.030 1 406 43 43 GLU HB3 H 2.077 0.030 1 407 43 43 GLU HG2 H 2.245 0.030 2 408 43 43 GLU HG3 H 2.289 0.030 2 409 43 43 GLU C C 177.953 0.300 1 410 43 43 GLU CA C 58.128 0.300 1 411 43 43 GLU CB C 29.588 0.300 1 412 43 43 GLU CG C 36.568 0.300 1 413 43 43 GLU N N 117.550 0.300 1 414 44 44 GLU H H 7.406 0.030 1 415 44 44 GLU HA H 3.857 0.030 1 416 44 44 GLU HB2 H 1.588 0.030 2 417 44 44 GLU HB3 H 1.877 0.030 2 418 44 44 GLU HG2 H 2.101 0.030 2 419 44 44 GLU HG3 H 1.672 0.030 2 420 44 44 GLU C C 176.440 0.300 1 421 44 44 GLU CA C 57.953 0.300 1 422 44 44 GLU CB C 31.192 0.300 1 423 44 44 GLU CG C 36.430 0.300 1 424 44 44 GLU N N 118.433 0.300 1 425 45 45 PHE H H 8.175 0.030 1 426 45 45 PHE HA H 4.928 0.030 1 427 45 45 PHE HB2 H 2.691 0.030 2 428 45 45 PHE HB3 H 2.808 0.030 2 429 45 45 PHE HD1 H 7.225 0.030 1 430 45 45 PHE HD2 H 7.225 0.030 1 431 45 45 PHE HE1 H 7.255 0.030 1 432 45 45 PHE HE2 H 7.255 0.030 1 433 45 45 PHE HZ H 7.153 0.030 1 434 45 45 PHE C C 171.794 0.300 1 435 45 45 PHE CA C 54.497 0.300 1 436 45 45 PHE CB C 39.089 0.300 1 437 45 45 PHE CD1 C 132.321 0.300 1 438 45 45 PHE CD2 C 132.321 0.300 1 439 45 45 PHE CE1 C 131.324 0.300 1 440 45 45 PHE CE2 C 131.324 0.300 1 441 45 45 PHE CZ C 130.145 0.300 1 442 45 45 PHE N N 115.209 0.300 1 443 46 46 PRO HA H 4.606 0.030 1 444 46 46 PRO HB2 H 2.388 0.030 2 445 46 46 PRO HB3 H 2.009 0.030 2 446 46 46 PRO HD2 H 3.656 0.030 2 447 46 46 PRO HD3 H 3.216 0.030 2 448 46 46 PRO HG2 H 1.989 0.030 1 449 46 46 PRO HG3 H 1.989 0.030 1 450 46 46 PRO C C 177.796 0.300 1 451 46 46 PRO CA C 64.870 0.300 1 452 46 46 PRO CB C 32.322 0.300 1 453 46 46 PRO CD C 50.178 0.300 1 454 46 46 PRO CG C 27.161 0.300 1 455 47 47 ASP H H 8.279 0.030 1 456 47 47 ASP HA H 4.910 0.030 1 457 47 47 ASP HB2 H 2.844 0.030 2 458 47 47 ASP HB3 H 2.722 0.030 2 459 47 47 ASP C C 176.323 0.300 1 460 47 47 ASP CA C 52.802 0.300 1 461 47 47 ASP CB C 41.955 0.300 1 462 47 47 ASP N N 118.122 0.300 1 463 48 48 TRP H H 9.530 0.030 1 464 48 48 TRP HA H 4.492 0.030 1 465 48 48 TRP HB2 H 3.593 0.030 2 466 48 48 TRP HB3 H 3.202 0.030 2 467 48 48 TRP HD1 H 7.112 0.030 1 468 48 48 TRP HE1 H 9.928 0.030 1 469 48 48 TRP HE3 H 7.616 0.030 1 470 48 48 TRP HH2 H 6.915 0.030 1 471 48 48 TRP HZ2 H 7.513 0.030 1 472 48 48 TRP HZ3 H 7.117 0.030 1 473 48 48 TRP C C 175.391 0.300 1 474 48 48 TRP CA C 60.344 0.300 1 475 48 48 TRP CB C 29.977 0.300 1 476 48 48 TRP CD1 C 127.061 0.300 1 477 48 48 TRP CE3 C 121.442 0.300 1 478 48 48 TRP CH2 C 122.714 0.300 1 479 48 48 TRP CZ2 C 114.420 0.300 1 480 48 48 TRP CZ3 C 121.442 0.300 1 481 48 48 TRP N N 129.532 0.300 1 482 48 48 TRP NE1 N 127.506 0.300 1 483 49 49 THR H H 8.249 0.030 1 484 49 49 THR HA H 3.502 0.030 1 485 49 49 THR HB H 4.165 0.030 1 486 49 49 THR HG2 H 1.244 0.030 1 487 49 49 THR C C 176.355 0.300 1 488 49 49 THR CA C 66.271 0.300 1 489 49 49 THR CB C 68.574 0.300 1 490 49 49 THR CG2 C 22.024 0.300 1 491 49 49 THR N N 109.356 0.300 1 492 50 50 THR H H 7.337 0.030 1 493 50 50 THR HA H 4.051 0.030 1 494 50 50 THR HB H 4.342 0.030 1 495 50 50 THR HG2 H 1.328 0.030 1 496 50 50 THR C C 176.437 0.300 1 497 50 50 THR CA C 64.729 0.300 1 498 50 50 THR CB C 68.650 0.300 1 499 50 50 THR CG2 C 22.908 0.300 1 500 50 50 THR N N 113.659 0.300 1 501 51 51 ARG H H 8.821 0.030 1 502 51 51 ARG HA H 3.431 0.030 1 503 51 51 ARG HB2 H 1.975 0.030 2 504 51 51 ARG HB3 H 2.346 0.030 2 505 51 51 ARG HD2 H 3.237 0.030 2 506 51 51 ARG HD3 H 3.702 0.030 2 507 51 51 ARG HG2 H 1.608 0.030 2 508 51 51 ARG HG3 H 1.354 0.030 2 509 51 51 ARG C C 177.865 0.300 1 510 51 51 ARG CA C 61.682 0.300 1 511 51 51 ARG CB C 31.012 0.300 1 512 51 51 ARG CD C 42.835 0.300 1 513 51 51 ARG CG C 31.211 0.300 1 514 51 51 ARG N N 126.979 0.300 1 515 52 52 VAL H H 8.487 0.030 1 516 52 52 VAL HA H 3.373 0.030 1 517 52 52 VAL HB H 0.418 0.030 1 518 52 52 VAL HG1 H 0.428 0.030 1 519 52 52 VAL HG2 H 0.672 0.030 1 520 52 52 VAL C C 177.053 0.300 1 521 52 52 VAL CA C 65.169 0.300 1 522 52 52 VAL CB C 29.686 0.300 1 523 52 52 VAL CG1 C 19.695 0.300 2 524 52 52 VAL CG2 C 23.590 0.300 2 525 52 52 VAL N N 118.304 0.300 1 526 53 53 LYS H H 6.399 0.030 1 527 53 53 LYS HA H 3.967 0.030 1 528 53 53 LYS HB2 H 1.874 0.030 2 529 53 53 LYS HB3 H 1.752 0.030 2 530 53 53 LYS HD2 H 1.670 0.030 2 531 53 53 LYS HD3 H 1.620 0.030 2 532 53 53 LYS HE2 H 2.930 0.030 1 533 53 53 LYS HE3 H 2.930 0.030 1 534 53 53 LYS HG2 H 1.554 0.030 2 535 53 53 LYS HG3 H 1.307 0.030 2 536 53 53 LYS C C 179.461 0.300 1 537 53 53 LYS CA C 58.871 0.300 1 538 53 53 LYS CB C 32.051 0.300 1 539 53 53 LYS CD C 29.487 0.300 1 540 53 53 LYS CE C 42.043 0.300 1 541 53 53 LYS CG C 25.471 0.300 1 542 53 53 LYS N N 120.245 0.300 1 543 54 54 GLN H H 7.297 0.030 1 544 54 54 GLN HA H 3.906 0.030 1 545 54 54 GLN HB2 H 1.593 0.030 2 546 54 54 GLN HB3 H 1.403 0.030 2 547 54 54 GLN HE21 H 6.671 0.030 2 548 54 54 GLN HE22 H 6.789 0.030 2 549 54 54 GLN HG2 H 1.008 0.030 2 550 54 54 GLN HG3 H 1.586 0.030 2 551 54 54 GLN C C 177.635 0.300 1 552 54 54 GLN CA C 57.565 0.300 1 553 54 54 GLN CB C 26.492 0.300 1 554 54 54 GLN CG C 30.906 0.300 1 555 54 54 GLN N N 120.716 0.300 1 556 54 54 GLN NE2 N 110.178 0.300 1 557 55 55 ILE H H 8.432 0.030 1 558 55 55 ILE HA H 3.508 0.030 1 559 55 55 ILE HB H 1.939 0.030 1 560 55 55 ILE HD1 H 0.991 0.030 1 561 55 55 ILE HG12 H 1.256 0.030 2 562 55 55 ILE HG13 H 1.710 0.030 2 563 55 55 ILE HG2 H 0.689 0.030 1 564 55 55 ILE C C 177.753 0.300 1 565 55 55 ILE CA C 66.391 0.300 1 566 55 55 ILE CB C 38.478 0.300 1 567 55 55 ILE CD1 C 14.160 0.300 1 568 55 55 ILE CG1 C 28.341 0.300 1 569 55 55 ILE CG2 C 16.644 0.300 1 570 55 55 ILE N N 120.770 0.300 1 571 56 56 ALA H H 7.558 0.030 1 572 56 56 ALA HA H 4.159 0.030 1 573 56 56 ALA HB H 1.550 0.030 1 574 56 56 ALA C C 180.087 0.300 1 575 56 56 ALA CA C 55.501 0.300 1 576 56 56 ALA CB C 18.244 0.300 1 577 56 56 ALA N N 118.811 0.300 1 578 57 57 LYS H H 7.797 0.030 1 579 57 57 LYS HA H 3.915 0.030 1 580 57 57 LYS HB2 H 1.837 0.030 1 581 57 57 LYS HB3 H 1.837 0.030 1 582 57 57 LYS HD2 H 1.593 0.030 1 583 57 57 LYS HD3 H 1.593 0.030 1 584 57 57 LYS HE2 H 2.873 0.030 1 585 57 57 LYS HE3 H 2.873 0.030 1 586 57 57 LYS HG2 H 1.510 0.030 2 587 57 57 LYS HG3 H 1.202 0.030 2 588 57 57 LYS C C 178.947 0.300 1 589 57 57 LYS CA C 59.783 0.300 1 590 57 57 LYS CB C 32.742 0.300 1 591 57 57 LYS CD C 29.588 0.300 1 592 57 57 LYS CE C 41.885 0.300 1 593 57 57 LYS CG C 24.998 0.300 1 594 57 57 LYS N N 119.620 0.300 1 595 58 58 LEU H H 8.504 0.030 1 596 58 58 LEU HA H 3.910 0.030 1 597 58 58 LEU HB2 H 1.848 0.030 2 598 58 58 LEU HB3 H 1.251 0.030 2 599 58 58 LEU HD1 H 0.104 0.030 1 600 58 58 LEU HD2 H 0.529 0.030 1 601 58 58 LEU HG H 1.621 0.030 1 602 58 58 LEU C C 179.722 0.300 1 603 58 58 LEU CA C 57.878 0.300 1 604 58 58 LEU CB C 41.226 0.300 1 605 58 58 LEU CD1 C 24.925 0.300 2 606 58 58 LEU CD2 C 21.703 0.300 2 607 58 58 LEU CG C 26.737 0.300 1 608 58 58 LEU N N 120.494 0.300 1 609 59 59 TRP H H 8.243 0.030 1 610 59 59 TRP HA H 4.233 0.030 1 611 59 59 TRP HB2 H 3.339 0.030 2 612 59 59 TRP HB3 H 3.266 0.030 2 613 59 59 TRP HD1 H 7.196 0.030 1 614 59 59 TRP HE1 H 10.094 0.030 1 615 59 59 TRP HE3 H 6.814 0.030 1 616 59 59 TRP HH2 H 7.176 0.030 1 617 59 59 TRP HZ2 H 7.307 0.030 1 618 59 59 TRP HZ3 H 6.430 0.030 1 619 59 59 TRP C C 177.725 0.300 1 620 59 59 TRP CA C 58.911 0.300 1 621 59 59 TRP CB C 30.392 0.300 1 622 59 59 TRP CD1 C 127.551 0.300 1 623 59 59 TRP CE3 C 120.704 0.300 1 624 59 59 TRP CH2 C 124.451 0.300 1 625 59 59 TRP CZ2 C 113.739 0.300 1 626 59 59 TRP CZ3 C 120.750 0.300 1 627 59 59 TRP N N 120.335 0.300 1 628 59 59 TRP NE1 N 128.750 0.300 1 629 60 60 ARG H H 7.988 0.030 1 630 60 60 ARG HA H 3.756 0.030 1 631 60 60 ARG HB2 H 1.956 0.030 2 632 60 60 ARG HB3 H 1.922 0.030 2 633 60 60 ARG HD2 H 3.212 0.030 1 634 60 60 ARG HD3 H 3.212 0.030 1 635 60 60 ARG HG2 H 1.798 0.030 2 636 60 60 ARG HG3 H 1.660 0.030 2 637 60 60 ARG C C 177.472 0.300 1 638 60 60 ARG CA C 58.590 0.300 1 639 60 60 ARG CB C 30.157 0.300 1 640 60 60 ARG CD C 43.642 0.300 1 641 60 60 ARG CG C 27.853 0.300 1 642 60 60 ARG N N 116.650 0.300 1 643 61 61 LYS H H 7.380 0.030 1 644 61 61 LYS HA H 4.045 0.030 1 645 61 61 LYS HB2 H 1.883 0.030 1 646 61 61 LYS HB3 H 1.883 0.030 1 647 61 61 LYS HD2 H 1.662 0.030 1 648 61 61 LYS HD3 H 1.662 0.030 1 649 61 61 LYS HE2 H 2.989 0.030 1 650 61 61 LYS HE3 H 2.989 0.030 1 651 61 61 LYS HG2 H 1.542 0.030 2 652 61 61 LYS HG3 H 1.575 0.030 2 653 61 61 LYS C C 176.557 0.300 1 654 61 61 LYS CA C 56.923 0.300 1 655 61 61 LYS CB C 33.044 0.300 1 656 61 61 LYS CD C 29.199 0.300 1 657 61 61 LYS CE C 41.939 0.300 1 658 61 61 LYS CG C 24.751 0.300 1 659 61 61 LYS N N 115.961 0.300 1 660 62 62 ALA H H 6.967 0.030 1 661 62 62 ALA HA H 4.255 0.030 1 662 62 62 ALA HB H 0.872 0.030 1 663 62 62 ALA C C 176.925 0.300 1 664 62 62 ALA CA C 51.820 0.300 1 665 62 62 ALA CB C 17.899 0.300 1 666 62 62 ALA N N 123.955 0.300 1 667 63 63 SER H H 8.663 0.030 1 668 63 63 SER HA H 4.343 0.030 1 669 63 63 SER HB2 H 4.086 0.030 2 670 63 63 SER HB3 H 4.369 0.030 2 671 63 63 SER C C 175.144 0.300 1 672 63 63 SER CA C 57.417 0.300 1 673 63 63 SER CB C 65.271 0.300 1 674 63 63 SER N N 119.272 0.300 1 675 64 64 SER H H 9.069 0.030 1 676 64 64 SER HA H 3.902 0.030 1 677 64 64 SER HB2 H 3.899 0.030 2 678 64 64 SER HB3 H 3.816 0.030 2 679 64 64 SER C C 177.292 0.300 1 680 64 64 SER CA C 62.314 0.300 1 681 64 64 SER CB C 62.441 0.300 1 682 64 64 SER N N 116.689 0.300 1 683 65 65 GLN H H 8.425 0.030 1 684 65 65 GLN HA H 4.124 0.030 1 685 65 65 GLN HB2 H 2.096 0.030 2 686 65 65 GLN HB3 H 2.015 0.030 2 687 65 65 GLN HE21 H 7.555 0.030 2 688 65 65 GLN HE22 H 6.876 0.030 2 689 65 65 GLN HG2 H 2.465 0.030 1 690 65 65 GLN HG3 H 2.465 0.030 1 691 65 65 GLN C C 178.284 0.300 1 692 65 65 GLN CA C 59.081 0.300 1 693 65 65 GLN CB C 28.204 0.300 1 694 65 65 GLN CG C 34.123 0.300 1 695 65 65 GLN N N 120.230 0.300 1 696 65 65 GLN NE2 N 112.000 0.300 1 697 66 66 GLU H H 7.707 0.030 1 698 66 66 GLU HA H 4.183 0.030 1 699 66 66 GLU HB2 H 2.054 0.030 2 700 66 66 GLU HB3 H 2.246 0.030 2 701 66 66 GLU HG2 H 2.386 0.030 2 702 66 66 GLU HG3 H 2.492 0.030 2 703 66 66 GLU C C 178.758 0.300 1 704 66 66 GLU CA C 58.359 0.300 1 705 66 66 GLU CB C 29.988 0.300 1 706 66 66 GLU CG C 37.025 0.300 1 707 66 66 GLU N N 121.110 0.300 1 708 67 67 ARG H H 8.115 0.030 1 709 67 67 ARG HA H 3.792 0.030 1 710 67 67 ARG HB2 H 1.507 0.030 2 711 67 67 ARG HB3 H 1.414 0.030 2 712 67 67 ARG HD2 H 1.901 0.030 2 713 67 67 ARG HD3 H 2.015 0.030 2 714 67 67 ARG HG2 H 1.006 0.030 2 715 67 67 ARG HG3 H -0.742 0.030 2 716 67 67 ARG C C 179.295 0.300 1 717 67 67 ARG CA C 59.106 0.300 1 718 67 67 ARG CB C 32.380 0.300 1 719 67 67 ARG CD C 43.368 0.300 1 720 67 67 ARG CG C 26.870 0.300 1 721 67 67 ARG N N 114.125 0.300 1 722 68 68 ALA H H 7.382 0.030 1 723 68 68 ALA HA H 4.285 0.030 1 724 68 68 ALA HB H 1.586 0.030 1 725 68 68 ALA C C 176.624 0.300 1 726 68 68 ALA CA C 57.545 0.300 1 727 68 68 ALA CB C 15.937 0.300 1 728 68 68 ALA N N 120.274 0.300 1 729 69 69 PRO HA H 4.403 0.030 1 730 69 69 PRO HB2 H 2.226 0.030 2 731 69 69 PRO HB3 H 1.316 0.030 2 732 69 69 PRO HD2 H 3.754 0.030 2 733 69 69 PRO HD3 H 3.954 0.030 2 734 69 69 PRO HG2 H 2.013 0.030 1 735 69 69 PRO HG3 H 2.013 0.030 1 736 69 69 PRO C C 179.392 0.300 1 737 69 69 PRO CA C 65.698 0.300 1 738 69 69 PRO CB C 31.167 0.300 1 739 69 69 PRO CD C 50.537 0.300 1 740 69 69 PRO CG C 28.376 0.300 1 741 70 70 TYR H H 7.657 0.030 1 742 70 70 TYR HA H 4.115 0.030 1 743 70 70 TYR HB2 H 3.604 0.030 2 744 70 70 TYR HB3 H 3.215 0.030 2 745 70 70 TYR HD1 H 7.478 0.030 1 746 70 70 TYR HD2 H 7.478 0.030 1 747 70 70 TYR HE1 H 7.171 0.030 1 748 70 70 TYR HE2 H 7.171 0.030 1 749 70 70 TYR C C 177.384 0.300 1 750 70 70 TYR CA C 61.931 0.300 1 751 70 70 TYR CB C 38.343 0.300 1 752 70 70 TYR CD1 C 133.370 0.300 1 753 70 70 TYR CD2 C 133.370 0.300 1 754 70 70 TYR CE1 C 119.500 0.300 1 755 70 70 TYR CE2 C 119.500 0.300 1 756 70 70 TYR N N 116.851 0.300 1 757 71 71 VAL H H 8.114 0.030 1 758 71 71 VAL HA H 3.669 0.030 1 759 71 71 VAL HB H 2.363 0.030 1 760 71 71 VAL HG1 H 1.319 0.030 1 761 71 71 VAL HG2 H 1.051 0.030 1 762 71 71 VAL C C 179.112 0.300 1 763 71 71 VAL CA C 67.080 0.300 1 764 71 71 VAL CB C 32.101 0.300 1 765 71 71 VAL CG1 C 22.379 0.300 2 766 71 71 VAL CG2 C 20.880 0.300 2 767 71 71 VAL N N 121.364 0.300 1 768 72 72 GLN H H 7.688 0.030 1 769 72 72 GLN HA H 3.935 0.030 1 770 72 72 GLN HB2 H 2.146 0.030 2 771 72 72 GLN HB3 H 2.028 0.030 2 772 72 72 GLN HE21 H 6.890 0.030 2 773 72 72 GLN HE22 H 7.803 0.030 2 774 72 72 GLN HG2 H 2.386 0.030 2 775 72 72 GLN HG3 H 2.352 0.030 2 776 72 72 GLN C C 177.083 0.300 1 777 72 72 GLN CA C 58.660 0.300 1 778 72 72 GLN CB C 28.325 0.300 1 779 72 72 GLN CG C 33.285 0.300 1 780 72 72 GLN N N 118.076 0.300 1 781 72 72 GLN NE2 N 115.137 0.300 1 782 73 73 LYS H H 8.159 0.030 1 783 73 73 LYS HA H 4.110 0.030 1 784 73 73 LYS HB2 H 1.816 0.030 1 785 73 73 LYS HB3 H 1.816 0.030 1 786 73 73 LYS HD2 H 1.659 0.030 1 787 73 73 LYS HD3 H 1.659 0.030 1 788 73 73 LYS HE2 H 3.151 0.030 2 789 73 73 LYS HE3 H 3.085 0.030 2 790 73 73 LYS HG2 H 1.486 0.030 2 791 73 73 LYS HG3 H 1.631 0.030 2 792 73 73 LYS C C 177.796 0.300 1 793 73 73 LYS CA C 59.174 0.300 1 794 73 73 LYS CB C 32.595 0.300 1 795 73 73 LYS CD C 29.043 0.300 1 796 73 73 LYS CE C 41.967 0.300 1 797 73 73 LYS CG C 24.847 0.300 1 798 73 73 LYS N N 119.920 0.300 1 799 74 74 ALA H H 8.266 0.030 1 800 74 74 ALA HA H 4.183 0.030 1 801 74 74 ALA HB H 1.246 0.030 1 802 74 74 ALA C C 179.337 0.300 1 803 74 74 ALA CA C 55.527 0.300 1 804 74 74 ALA CB C 16.739 0.300 1 805 74 74 ALA N N 120.343 0.300 1 806 75 75 ARG H H 7.429 0.030 1 807 75 75 ARG HA H 3.988 0.030 1 808 75 75 ARG HB2 H 2.103 0.030 2 809 75 75 ARG HB3 H 2.020 0.030 2 810 75 75 ARG HD2 H 3.213 0.030 1 811 75 75 ARG HD3 H 3.213 0.030 1 812 75 75 ARG HG2 H 1.652 0.030 2 813 75 75 ARG HG3 H 1.879 0.030 2 814 75 75 ARG C C 179.787 0.300 1 815 75 75 ARG CA C 59.748 0.300 1 816 75 75 ARG CB C 29.728 0.300 1 817 75 75 ARG CD C 43.801 0.300 1 818 75 75 ARG CG C 27.362 0.300 1 819 75 75 ARG N N 118.010 0.300 1 820 76 76 ASP H H 8.513 0.030 1 821 76 76 ASP HA H 4.407 0.030 1 822 76 76 ASP HB2 H 2.710 0.030 2 823 76 76 ASP HB3 H 2.883 0.030 2 824 76 76 ASP C C 179.444 0.300 1 825 76 76 ASP CA C 57.432 0.300 1 826 76 76 ASP CB C 39.661 0.300 1 827 76 76 ASP N N 123.506 0.300 1 828 77 77 ASN H H 8.889 0.030 1 829 77 77 ASN HA H 4.427 0.030 1 830 77 77 ASN HB2 H 2.575 0.030 2 831 77 77 ASN HB3 H 2.960 0.030 2 832 77 77 ASN HD21 H 8.162 0.030 2 833 77 77 ASN HD22 H 6.634 0.030 2 834 77 77 ASN C C 177.905 0.300 1 835 77 77 ASN CA C 55.047 0.300 1 836 77 77 ASN CB C 37.109 0.300 1 837 77 77 ASN N N 121.570 0.300 1 838 77 77 ASN ND2 N 110.716 0.300 1 839 78 78 ARG H H 8.244 0.030 1 840 78 78 ARG HA H 3.977 0.030 1 841 78 78 ARG HB2 H 2.075 0.030 1 842 78 78 ARG HB3 H 2.075 0.030 1 843 78 78 ARG HD2 H 3.377 0.030 2 844 78 78 ARG HD3 H 3.287 0.030 2 845 78 78 ARG HG2 H 1.918 0.030 2 846 78 78 ARG HG3 H 1.711 0.030 2 847 78 78 ARG C C 178.398 0.300 1 848 78 78 ARG CA C 59.537 0.300 1 849 78 78 ARG CB C 30.409 0.300 1 850 78 78 ARG CD C 43.643 0.300 1 851 78 78 ARG CG C 28.294 0.300 1 852 78 78 ARG N N 121.479 0.300 1 853 79 79 ALA H H 7.916 0.030 1 854 79 79 ALA HA H 4.190 0.030 1 855 79 79 ALA HB H 1.551 0.030 1 856 79 79 ALA C C 179.356 0.300 1 857 79 79 ALA CA C 54.280 0.300 1 858 79 79 ALA CB C 18.271 0.300 1 859 79 79 ALA N N 121.413 0.300 1 860 80 80 ALA H H 7.786 0.030 1 861 80 80 ALA HA H 4.192 0.030 1 862 80 80 ALA HB H 1.496 0.030 1 863 80 80 ALA C C 178.924 0.300 1 864 80 80 ALA CA C 53.806 0.300 1 865 80 80 ALA CB C 18.573 0.300 1 866 80 80 ALA N N 120.293 0.300 1 867 81 81 LEU H H 7.637 0.030 1 868 81 81 LEU HA H 4.231 0.030 1 869 81 81 LEU HB2 H 1.618 0.030 2 870 81 81 LEU HB3 H 1.784 0.030 2 871 81 81 LEU HD1 H 0.951 0.030 1 872 81 81 LEU HD2 H 0.880 0.030 1 873 81 81 LEU HG H 1.793 0.030 1 874 81 81 LEU C C 177.935 0.300 1 875 81 81 LEU CA C 55.970 0.300 1 876 81 81 LEU CB C 42.172 0.300 1 877 81 81 LEU CD1 C 25.400 0.300 2 878 81 81 LEU CD2 C 23.354 0.300 2 879 81 81 LEU CG C 26.849 0.300 1 880 81 81 LEU N N 118.064 0.300 1 881 82 82 ARG H H 7.819 0.030 1 882 82 82 ARG HA H 4.281 0.030 1 883 82 82 ARG HB2 H 1.875 0.030 2 884 82 82 ARG HB3 H 1.914 0.030 2 885 82 82 ARG HD2 H 3.221 0.030 1 886 82 82 ARG HD3 H 3.221 0.030 1 887 82 82 ARG HG2 H 1.724 0.030 2 888 82 82 ARG HG3 H 1.625 0.030 2 889 82 82 ARG C C 176.677 0.300 1 890 82 82 ARG CA C 56.715 0.300 1 891 82 82 ARG CB C 30.240 0.300 1 892 82 82 ARG CD C 43.408 0.300 1 893 82 82 ARG CG C 27.330 0.300 1 894 82 82 ARG N N 119.538 0.300 1 895 83 83 ILE H H 7.860 0.030 1 896 83 83 ILE HA H 4.110 0.030 1 897 83 83 ILE HB H 1.887 0.030 1 898 83 83 ILE HD1 H 0.866 0.030 1 899 83 83 ILE HG12 H 1.211 0.030 2 900 83 83 ILE HG13 H 1.502 0.030 2 901 83 83 ILE HG2 H 0.909 0.030 1 902 83 83 ILE C C 176.147 0.300 1 903 83 83 ILE CA C 61.650 0.300 1 904 83 83 ILE CB C 38.598 0.300 1 905 83 83 ILE CD1 C 12.970 0.300 1 906 83 83 ILE CG1 C 27.591 0.300 1 907 83 83 ILE CG2 C 17.471 0.300 1 908 83 83 ILE N N 120.037 0.300 1 909 84 84 ASN H H 8.339 0.030 1 910 84 84 ASN HA H 4.785 0.030 1 911 84 84 ASN HB2 H 2.759 0.030 2 912 84 84 ASN HB3 H 2.840 0.030 2 913 84 84 ASN HD21 H 6.927 0.030 2 914 84 84 ASN HD22 H 7.596 0.030 2 915 84 84 ASN C C 175.012 0.300 1 916 84 84 ASN CA C 53.466 0.300 1 917 84 84 ASN CB C 38.893 0.300 1 918 84 84 ASN N N 121.828 0.300 1 919 84 84 ASN ND2 N 112.838 0.300 1 920 85 85 LYS H H 8.204 0.030 1 921 85 85 LYS HA H 4.301 0.030 1 922 85 85 LYS HB2 H 1.773 0.030 2 923 85 85 LYS HB3 H 1.848 0.030 2 924 85 85 LYS HD2 H 1.683 0.030 1 925 85 85 LYS HD3 H 1.683 0.030 1 926 85 85 LYS HE2 H 3.154 0.030 1 927 85 85 LYS HE3 H 3.154 0.030 1 928 85 85 LYS HG2 H 1.432 0.030 1 929 85 85 LYS HG3 H 1.432 0.030 1 930 85 85 LYS C C 176.552 0.300 1 931 85 85 LYS CA C 56.609 0.300 1 932 85 85 LYS CB C 32.914 0.300 1 933 85 85 LYS CD C 29.117 0.300 1 934 85 85 LYS CE C 41.961 0.300 1 935 85 85 LYS CG C 24.751 0.300 1 936 85 85 LYS N N 121.741 0.300 1 937 86 86 VAL H H 8.112 0.030 1 938 86 86 VAL HA H 4.056 0.030 1 939 86 86 VAL HB H 2.063 0.030 1 940 86 86 VAL HG1 H 0.949 0.030 1 941 86 86 VAL HG2 H 0.920 0.030 1 942 86 86 VAL C C 176.067 0.300 1 943 86 86 VAL CA C 62.622 0.300 1 944 86 86 VAL CB C 32.659 0.300 1 945 86 86 VAL CG1 C 20.883 0.300 2 946 86 86 VAL CG2 C 21.188 0.300 2 947 86 86 VAL N N 121.318 0.300 1 948 87 87 GLN H H 8.426 0.030 1 949 87 87 GLN HA H 4.344 0.030 1 950 87 87 GLN HB2 H 2.091 0.030 2 951 87 87 GLN HB3 H 1.987 0.030 2 952 87 87 GLN HG2 H 2.360 0.030 1 953 87 87 GLN HG3 H 2.360 0.030 1 954 87 87 GLN C C 175.771 0.300 1 955 87 87 GLN CA C 55.713 0.300 1 956 87 87 GLN CB C 29.408 0.300 1 957 87 87 GLN CG C 33.730 0.300 1 958 87 87 GLN N N 124.110 0.300 1 959 88 88 MET H H 8.451 0.030 1 960 88 88 MET HA H 4.533 0.030 1 961 88 88 MET HB2 H 2.130 0.030 2 962 88 88 MET HB3 H 2.015 0.030 2 963 88 88 MET HE H 2.097 0.030 1 964 88 88 MET HG2 H 2.626 0.030 2 965 88 88 MET HG3 H 2.546 0.030 2 966 88 88 MET C C 176.027 0.300 1 967 88 88 MET CA C 55.445 0.300 1 968 88 88 MET CB C 33.100 0.300 1 969 88 88 MET CE C 17.029 0.300 1 970 88 88 MET CG C 32.165 0.300 1 971 88 88 MET N N 122.449 0.300 1 972 89 89 SER H H 8.332 0.030 1 973 89 89 SER HA H 4.481 0.030 1 974 89 89 SER HB2 H 3.927 0.030 2 975 89 89 SER HB3 H 3.873 0.030 2 976 89 89 SER C C 173.328 0.300 1 977 89 89 SER CA C 58.239 0.300 1 978 89 89 SER CB C 64.044 0.300 1 979 89 89 SER N N 117.246 0.300 1 980 90 90 ASN H H 8.115 0.030 1 981 90 90 ASN C C 179.464 0.300 1 982 90 90 ASN N N 126.024 0.300 1 stop_ save_