data_30097 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HDD domain from human Ddi2 ; _BMRB_accession_number 30097 _BMRB_flat_file_name bmr30097.str _Entry_type original _Submission_date 2016-05-23 _Accession_date 2016-05-23 _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 Veverka V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 578 "13C chemical shifts" 405 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-08 original BMRB . stop_ _Original_release_date 2016-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; HDD domain from human Ddi2 ; _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 Veverka V. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Protein DDI1 homolog 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 'Protein DDI1 homolog 2' _Molecular_mass 11130.358 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; SQQSHSSPGEITSSPQGLDN PALLRDMLLANPHELSLLKE RNPPLAEALLSGDLEKFSRV LVEQQQDRARREQERIRLFS ADPFDLEAQAKIEEDIRQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLN 3 3 GLN 4 4 SER 5 5 HIS 6 6 SER 7 7 SER 8 8 PRO 9 9 GLY 10 10 GLU 11 11 ILE 12 12 THR 13 13 SER 14 14 SER 15 15 PRO 16 16 GLN 17 17 GLY 18 18 LEU 19 19 ASP 20 20 ASN 21 21 PRO 22 22 ALA 23 23 LEU 24 24 LEU 25 25 ARG 26 26 ASP 27 27 MET 28 28 LEU 29 29 LEU 30 30 ALA 31 31 ASN 32 32 PRO 33 33 HIS 34 34 GLU 35 35 LEU 36 36 SER 37 37 LEU 38 38 LEU 39 39 LYS 40 40 GLU 41 41 ARG 42 42 ASN 43 43 PRO 44 44 PRO 45 45 LEU 46 46 ALA 47 47 GLU 48 48 ALA 49 49 LEU 50 50 LEU 51 51 SER 52 52 GLY 53 53 ASP 54 54 LEU 55 55 GLU 56 56 LYS 57 57 PHE 58 58 SER 59 59 ARG 60 60 VAL 61 61 LEU 62 62 VAL 63 63 GLU 64 64 GLN 65 65 GLN 66 66 GLN 67 67 ASP 68 68 ARG 69 69 ALA 70 70 ARG 71 71 ARG 72 72 GLU 73 73 GLN 74 74 GLU 75 75 ARG 76 76 ILE 77 77 ARG 78 78 LEU 79 79 PHE 80 80 SER 81 81 ALA 82 82 ASP 83 83 PRO 84 84 PHE 85 85 ASP 86 86 LEU 87 87 GLU 88 88 ALA 89 89 GLN 90 90 ALA 91 91 LYS 92 92 ILE 93 93 GLU 94 94 GLU 95 95 ASP 96 96 ILE 97 97 ARG 98 98 GLN 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens DDI2 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '280 uM [U-13C; U-15N] hdd, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 280 uM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Hoegenauer, Koraimann, Kungl, Vriend' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 200 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 2 2 GLN HA H 4.391 0.200 . 2 2 2 GLN HB2 H 2.113 0.200 . 3 2 2 GLN HB3 H 2.001 0.200 . 4 2 2 GLN C C 175.849 0.200 . 5 2 2 GLN CA C 56.117 0.200 . 6 2 2 GLN CB C 29.504 0.200 . 7 2 2 GLN CG C 33.817 0.200 . 8 3 3 GLN H H 8.554 0.200 . 9 3 3 GLN HA H 4.347 0.200 . 10 3 3 GLN HB2 H 2.072 0.200 . 11 3 3 GLN HB3 H 1.965 0.200 . 12 3 3 GLN C C 175.931 0.200 . 13 3 3 GLN CA C 56.011 0.200 . 14 3 3 GLN CB C 29.506 0.200 . 15 3 3 GLN CG C 33.851 0.200 . 16 3 3 GLN N N 121.991 0.200 . 17 4 4 SER H H 8.389 0.200 . 18 4 4 SER HA H 4.406 0.200 . 19 4 4 SER HB2 H 3.826 0.200 . 20 4 4 SER HB3 H 3.826 0.200 . 21 4 4 SER C C 174.272 0.200 . 22 4 4 SER CA C 58.386 0.200 . 23 4 4 SER CB C 63.843 0.200 . 24 4 4 SER N N 117.281 0.200 . 25 5 5 HIS H H 8.462 0.200 . 26 5 5 HIS HA H 4.731 0.200 . 27 5 5 HIS HB2 H 3.233 0.200 . 28 5 5 HIS HB3 H 3.120 0.200 . 29 5 5 HIS HD2 H 7.142 0.200 . 30 5 5 HIS C C 174.842 0.200 . 31 5 5 HIS CA C 55.895 0.200 . 32 5 5 HIS CB C 30.164 0.200 . 33 5 5 HIS N N 121.070 0.200 . 34 6 6 SER H H 8.307 0.200 . 35 6 6 SER HA H 4.491 0.200 . 36 6 6 SER HB2 H 3.823 0.200 . 37 6 6 SER HB3 H 3.823 0.200 . 38 6 6 SER C C 174.038 0.200 . 39 6 6 SER CA C 58.318 0.200 . 40 6 6 SER CB C 64.027 0.200 . 41 6 6 SER N N 116.966 0.200 . 42 7 7 SER H H 8.448 0.200 . 43 7 7 SER HA H 4.493 0.200 . 44 7 7 SER HB2 H 3.876 0.200 . 45 7 7 SER HB3 H 3.876 0.200 . 46 7 7 SER C C 172.835 0.200 . 47 7 7 SER CA C 56.520 0.200 . 48 7 7 SER CB C 63.480 0.200 . 49 7 7 SER N N 119.074 0.200 . 50 8 8 PRO HA H 4.416 0.200 . 51 8 8 PRO HB2 H 2.295 0.200 . 52 8 8 PRO HB3 H 1.956 0.200 . 53 8 8 PRO HG2 H 2.061 0.200 . 54 8 8 PRO HG3 H 2.061 0.200 . 55 8 8 PRO HD2 H 3.844 0.200 . 56 8 8 PRO HD3 H 3.743 0.200 . 57 8 8 PRO C C 177.517 0.200 . 58 8 8 PRO CA C 63.889 0.200 . 59 8 8 PRO CB C 31.971 0.200 . 60 8 8 PRO CG C 27.477 0.200 . 61 8 8 PRO CD C 50.725 0.200 . 62 9 9 GLY H H 8.473 0.200 . 63 9 9 GLY HA2 H 3.928 0.200 . 64 9 9 GLY HA3 H 3.928 0.200 . 65 9 9 GLY C C 174.075 0.200 . 66 9 9 GLY CA C 45.312 0.200 . 67 9 9 GLY N N 108.935 0.200 . 68 10 10 GLU H H 8.066 0.200 . 69 10 10 GLU HA H 4.313 0.200 . 70 10 10 GLU HB2 H 2.045 0.200 . 71 10 10 GLU HB3 H 1.953 0.200 . 72 10 10 GLU HG2 H 2.214 0.200 . 73 10 10 GLU HG3 H 2.214 0.200 . 74 10 10 GLU C C 176.783 0.200 . 75 10 10 GLU CA C 56.488 0.200 . 76 10 10 GLU CB C 30.455 0.200 . 77 10 10 GLU CG C 36.274 0.200 . 78 10 10 GLU N N 120.443 0.200 . 79 11 11 ILE H H 8.318 0.200 . 80 11 11 ILE HA H 4.208 0.200 . 81 11 11 ILE HB H 1.896 0.200 . 82 11 11 ILE HG12 H 1.496 0.200 . 83 11 11 ILE HG13 H 1.203 0.200 . 84 11 11 ILE HG2 H 0.907 0.200 . 85 11 11 ILE HD1 H 0.856 0.200 . 86 11 11 ILE C C 176.588 0.200 . 87 11 11 ILE CA C 61.565 0.200 . 88 11 11 ILE CB C 38.518 0.200 . 89 11 11 ILE CG1 C 27.399 0.200 . 90 11 11 ILE CG2 C 17.588 0.200 . 91 11 11 ILE CD1 C 13.003 0.200 . 92 11 11 ILE N N 122.158 0.200 . 93 12 12 THR H H 8.184 0.200 . 94 12 12 THR HA H 4.378 0.200 . 95 12 12 THR HB H 4.252 0.200 . 96 12 12 THR HG2 H 1.202 0.200 . 97 12 12 THR C C 174.315 0.200 . 98 12 12 THR CA C 61.858 0.200 . 99 12 12 THR CB C 69.713 0.200 . 100 12 12 THR CG2 C 21.650 0.200 . 101 12 12 THR N N 116.998 0.200 . 102 13 13 SER H H 8.224 0.200 . 103 13 13 SER HA H 4.509 0.200 . 104 13 13 SER HB2 H 3.865 0.200 . 105 13 13 SER HB3 H 3.865 0.200 . 106 13 13 SER C C 174.036 0.200 . 107 13 13 SER CA C 58.180 0.200 . 108 13 13 SER CB C 63.989 0.200 . 109 13 13 SER N N 117.631 0.200 . 110 14 14 SER H H 8.261 0.200 . 111 14 14 SER HA H 4.514 0.200 . 112 14 14 SER HB2 H 3.855 0.200 . 113 14 14 SER HB3 H 3.855 0.200 . 114 14 14 SER C C 172.973 0.200 . 115 14 14 SER CA C 56.447 0.200 . 116 14 14 SER CB C 63.575 0.200 . 117 14 14 SER N N 118.522 0.200 . 118 15 15 PRO HA H 4.420 0.200 . 119 15 15 PRO HB2 H 2.296 0.200 . 120 15 15 PRO HB3 H 1.910 0.200 . 121 15 15 PRO HG2 H 2.019 0.200 . 122 15 15 PRO HG3 H 2.019 0.200 . 123 15 15 PRO HD2 H 3.845 0.200 . 124 15 15 PRO HD3 H 3.732 0.200 . 125 15 15 PRO C C 177.065 0.200 . 126 15 15 PRO CA C 63.737 0.200 . 127 15 15 PRO CB C 31.953 0.200 . 128 15 15 PRO CG C 27.478 0.200 . 129 15 15 PRO CD C 50.773 0.200 . 130 16 16 GLN H H 8.451 0.200 . 131 16 16 GLN HA H 4.307 0.200 . 132 16 16 GLN HB2 H 2.119 0.200 . 133 16 16 GLN HB3 H 1.972 0.200 . 134 16 16 GLN HG2 H 2.389 0.200 . 135 16 16 GLN HG3 H 2.389 0.200 . 136 16 16 GLN HE21 H 7.536 0.200 . 137 16 16 GLN HE22 H 6.850 0.200 . 138 16 16 GLN C C 176.643 0.200 . 139 16 16 GLN CA C 56.242 0.200 . 140 16 16 GLN CB C 29.508 0.200 . 141 16 16 GLN CG C 33.976 0.200 . 142 16 16 GLN N N 119.701 0.200 . 143 16 16 GLN NE2 N 112.539 0.200 . 144 17 17 GLY H H 8.367 0.200 . 145 17 17 GLY HA2 H 3.921 0.200 . 146 17 17 GLY HA3 H 3.921 0.200 . 147 17 17 GLY C C 174.259 0.200 . 148 17 17 GLY CA C 45.874 0.200 . 149 17 17 GLY N N 109.422 0.200 . 150 18 18 LEU H H 7.993 0.200 . 151 18 18 LEU HA H 4.225 0.200 . 152 18 18 LEU HB2 H 1.604 0.200 . 153 18 18 LEU HB3 H 1.604 0.200 . 154 18 18 LEU HG H 1.602 0.200 . 155 18 18 LEU HD1 H 0.878 0.200 . 156 18 18 LEU HD2 H 0.816 0.200 . 157 18 18 LEU C C 176.727 0.200 . 158 18 18 LEU CA C 55.456 0.200 . 159 18 18 LEU CB C 41.943 0.200 . 160 18 18 LEU CG C 27.163 0.200 . 161 18 18 LEU CD1 C 25.192 0.200 . 162 18 18 LEU CD2 C 23.606 0.200 . 163 18 18 LEU N N 120.477 0.200 . 164 19 19 ASP H H 8.180 0.200 . 165 19 19 ASP HA H 4.509 0.200 . 166 19 19 ASP HB2 H 2.641 0.200 . 167 19 19 ASP HB3 H 2.641 0.200 . 168 19 19 ASP C C 175.868 0.200 . 169 19 19 ASP CA C 54.684 0.200 . 170 19 19 ASP CB C 41.033 0.200 . 171 19 19 ASP N N 118.232 0.200 . 172 20 20 ASN H H 7.942 0.200 . 173 20 20 ASN HA H 4.951 0.200 . 174 20 20 ASN HB2 H 3.037 0.200 . 175 20 20 ASN HB3 H 2.779 0.200 . 176 20 20 ASN HD21 H 7.833 0.200 . 177 20 20 ASN HD22 H 7.042 0.200 . 178 20 20 ASN C C 173.540 0.200 . 179 20 20 ASN CA C 51.167 0.200 . 180 20 20 ASN CB C 38.856 0.200 . 181 20 20 ASN N N 117.296 0.200 . 182 20 20 ASN ND2 N 112.838 0.200 . 183 21 21 PRO HA H 4.239 0.200 . 184 21 21 PRO HB2 H 2.239 0.200 . 185 21 21 PRO HB3 H 2.035 0.200 . 186 21 21 PRO HG2 H 2.181 0.200 . 187 21 21 PRO HG3 H 2.029 0.200 . 188 21 21 PRO HD2 H 3.886 0.200 . 189 21 21 PRO HD3 H 3.853 0.200 . 190 21 21 PRO C C 177.401 0.200 . 191 21 21 PRO CA C 65.424 0.200 . 192 21 21 PRO CB C 32.350 0.200 . 193 21 21 PRO CG C 27.573 0.200 . 194 21 21 PRO CD C 50.612 0.200 . 195 22 22 ALA H H 8.156 0.200 . 196 22 22 ALA HA H 3.960 0.200 . 197 22 22 ALA HB H 1.480 0.200 . 198 22 22 ALA C C 179.468 0.200 . 199 22 22 ALA CA C 55.413 0.200 . 200 22 22 ALA CB C 18.137 0.200 . 201 22 22 ALA N N 119.046 0.200 . 202 23 23 LEU H H 7.330 0.200 . 203 23 23 LEU HA H 4.192 0.200 . 204 23 23 LEU HB2 H 1.707 0.200 . 205 23 23 LEU HB3 H 1.685 0.200 . 206 23 23 LEU HG H 1.648 0.200 . 207 23 23 LEU HD1 H 0.917 0.200 . 208 23 23 LEU HD2 H 0.990 0.200 . 209 23 23 LEU C C 179.560 0.200 . 210 23 23 LEU CA C 57.315 0.200 . 211 23 23 LEU CB C 41.876 0.200 . 212 23 23 LEU CG C 27.207 0.200 . 213 23 23 LEU CD1 C 24.077 0.200 . 214 23 23 LEU CD2 C 24.498 0.200 . 215 23 23 LEU N N 118.163 0.200 . 216 24 24 LEU H H 7.765 0.200 . 217 24 24 LEU HA H 4.163 0.200 . 218 24 24 LEU HB2 H 1.897 0.200 . 219 24 24 LEU HB3 H 1.778 0.200 . 220 24 24 LEU HG H 1.747 0.200 . 221 24 24 LEU HD1 H 0.996 0.200 . 222 24 24 LEU HD2 H 0.996 0.200 . 223 24 24 LEU C C 178.077 0.200 . 224 24 24 LEU CA C 57.974 0.200 . 225 24 24 LEU CB C 41.853 0.200 . 226 24 24 LEU CG C 27.353 0.200 . 227 24 24 LEU CD1 C 25.811 0.200 . 228 24 24 LEU CD2 C 23.716 0.200 . 229 24 24 LEU N N 120.439 0.200 . 230 25 25 ARG H H 8.329 0.200 . 231 25 25 ARG HA H 3.402 0.200 . 232 25 25 ARG HB2 H 1.971 0.200 . 233 25 25 ARG HB3 H 1.303 0.200 . 234 25 25 ARG HG2 H 1.203 0.200 . 235 25 25 ARG HG3 H 1.203 0.200 . 236 25 25 ARG HD2 H 2.967 0.200 . 237 25 25 ARG HD3 H 2.867 0.200 . 238 25 25 ARG HE H 7.485 0.200 . 239 25 25 ARG C C 177.233 0.200 . 240 25 25 ARG CA C 59.728 0.200 . 241 25 25 ARG CB C 29.145 0.200 . 242 25 25 ARG CG C 26.344 0.200 . 243 25 25 ARG CD C 43.560 0.200 . 244 25 25 ARG N N 118.520 0.200 . 245 25 25 ARG NE N 83.561 0.200 . 246 26 26 ASP H H 7.785 0.200 . 247 26 26 ASP HA H 4.260 0.200 . 248 26 26 ASP HB2 H 2.786 0.200 . 249 26 26 ASP HB3 H 2.608 0.200 . 250 26 26 ASP C C 179.293 0.200 . 251 26 26 ASP CA C 57.448 0.200 . 252 26 26 ASP CB C 39.958 0.200 . 253 26 26 ASP N N 117.537 0.200 . 254 27 27 MET H H 8.087 0.200 . 255 27 27 MET HA H 4.096 0.200 . 256 27 27 MET HB2 H 2.256 0.200 . 257 27 27 MET HB3 H 2.256 0.200 . 258 27 27 MET HG2 H 2.792 0.200 . 259 27 27 MET HG3 H 2.585 0.200 . 260 27 27 MET HE H 2.060 0.200 . 261 27 27 MET C C 179.184 0.200 . 262 27 27 MET CA C 59.185 0.200 . 263 27 27 MET CB C 32.545 0.200 . 264 27 27 MET CG C 32.323 0.200 . 265 27 27 MET CE C 17.101 0.200 . 266 27 27 MET N N 119.889 0.200 . 267 28 28 LEU H H 8.237 0.200 . 268 28 28 LEU HA H 4.017 0.200 . 269 28 28 LEU HB2 H 1.927 0.200 . 270 28 28 LEU HB3 H 1.158 0.200 . 271 28 28 LEU HG H 1.889 0.200 . 272 28 28 LEU HD1 H 0.860 0.200 . 273 28 28 LEU HD2 H 0.909 0.200 . 274 28 28 LEU C C 178.614 0.200 . 275 28 28 LEU CA C 58.081 0.200 . 276 28 28 LEU CB C 42.933 0.200 . 277 28 28 LEU CG C 27.456 0.200 . 278 28 28 LEU CD1 C 22.870 0.200 . 279 28 28 LEU CD2 C 26.339 0.200 . 280 28 28 LEU N N 120.842 0.200 . 281 29 29 LEU H H 8.002 0.200 . 282 29 29 LEU HA H 4.019 0.200 . 283 29 29 LEU HB2 H 1.782 0.200 . 284 29 29 LEU HB3 H 1.421 0.200 . 285 29 29 LEU HG H 1.745 0.200 . 286 29 29 LEU HD1 H 0.783 0.200 . 287 29 29 LEU HD2 H 0.746 0.200 . 288 29 29 LEU C C 178.617 0.200 . 289 29 29 LEU CA C 56.892 0.200 . 290 29 29 LEU CB C 41.631 0.200 . 291 29 29 LEU CG C 26.896 0.200 . 292 29 29 LEU CD1 C 25.527 0.200 . 293 29 29 LEU CD2 C 22.381 0.200 . 294 29 29 LEU N N 115.128 0.200 . 295 30 30 ALA H H 7.292 0.200 . 296 30 30 ALA HA H 4.404 0.200 . 297 30 30 ALA HB H 1.499 0.200 . 298 30 30 ALA C C 176.561 0.200 . 299 30 30 ALA CA C 52.314 0.200 . 300 30 30 ALA CB C 19.477 0.200 . 301 30 30 ALA N N 118.414 0.200 . 302 31 31 ASN H H 7.441 0.200 . 303 31 31 ASN HA H 5.281 0.200 . 304 31 31 ASN HB2 H 3.081 0.200 . 305 31 31 ASN HB3 H 2.723 0.200 . 306 31 31 ASN HD21 H 7.999 0.200 . 307 31 31 ASN HD22 H 7.222 0.200 . 308 31 31 ASN C C 179.870 0.200 . 309 31 31 ASN CA C 50.317 0.200 . 310 31 31 ASN CB C 39.872 0.200 . 311 31 31 ASN N N 117.230 0.200 . 312 31 31 ASN ND2 N 115.085 0.200 . 313 32 32 PRO HA H 4.300 0.200 . 314 32 32 PRO HB2 H 2.425 0.200 . 315 32 32 PRO HB3 H 2.002 0.200 . 316 32 32 PRO HG2 H 2.093 0.200 . 317 32 32 PRO HG3 H 2.039 0.200 . 318 32 32 PRO HD2 H 3.946 0.200 . 319 32 32 PRO HD3 H 3.735 0.200 . 320 32 32 PRO C C 179.108 0.200 . 321 32 32 PRO CA C 65.232 0.200 . 322 32 32 PRO CB C 32.167 0.200 . 323 32 32 PRO CG C 27.316 0.200 . 324 32 32 PRO CD C 50.730 0.200 . 325 33 33 HIS H H 8.475 0.200 . 326 33 33 HIS HA H 4.476 0.200 . 327 33 33 HIS HB2 H 3.284 0.200 . 328 33 33 HIS HB3 H 3.284 0.200 . 329 33 33 HIS HD2 H 7.162 0.200 . 330 33 33 HIS C C 177.803 0.200 . 331 33 33 HIS CA C 59.395 0.200 . 332 33 33 HIS CB C 29.446 0.200 . 333 33 33 HIS N N 117.777 0.200 . 334 34 34 GLU H H 7.712 0.200 . 335 34 34 GLU HA H 4.023 0.200 . 336 34 34 GLU HB2 H 2.101 0.200 . 337 34 34 GLU HB3 H 2.000 0.200 . 338 34 34 GLU HG2 H 2.343 0.200 . 339 34 34 GLU HG3 H 2.247 0.200 . 340 34 34 GLU C C 179.731 0.200 . 341 34 34 GLU CA C 58.532 0.200 . 342 34 34 GLU CB C 29.106 0.200 . 343 34 34 GLU CG C 35.889 0.200 . 344 34 34 GLU N N 119.294 0.200 . 345 35 35 LEU H H 8.307 0.200 . 346 35 35 LEU HA H 4.030 0.200 . 347 35 35 LEU HB2 H 1.847 0.200 . 348 35 35 LEU HB3 H 1.816 0.200 . 349 35 35 LEU HG H 1.620 0.200 . 350 35 35 LEU HD1 H 0.916 0.200 . 351 35 35 LEU HD2 H 0.912 0.200 . 352 35 35 LEU C C 178.402 0.200 . 353 35 35 LEU CA C 58.447 0.200 . 354 35 35 LEU CB C 40.900 0.200 . 355 35 35 LEU CG C 27.293 0.200 . 356 35 35 LEU CD1 C 25.572 0.200 . 357 35 35 LEU CD2 C 24.064 0.200 . 358 35 35 LEU N N 121.941 0.200 . 359 36 36 SER H H 8.138 0.200 . 360 36 36 SER HA H 3.996 0.200 . 361 36 36 SER HB2 H 4.057 0.200 . 362 36 36 SER HB3 H 4.057 0.200 . 363 36 36 SER C C 177.330 0.200 . 364 36 36 SER CA C 62.555 0.200 . 365 36 36 SER CB C 62.227 0.200 . 366 36 36 SER N N 114.563 0.200 . 367 37 37 LEU H H 7.504 0.200 . 368 37 37 LEU HA H 4.112 0.200 . 369 37 37 LEU HB2 H 1.775 0.200 . 370 37 37 LEU HB3 H 1.408 0.200 . 371 37 37 LEU HG H 1.501 0.200 . 372 37 37 LEU HD1 H 0.763 0.200 . 373 37 37 LEU HD2 H 0.790 0.200 . 374 37 37 LEU C C 179.278 0.200 . 375 37 37 LEU CA C 57.596 0.200 . 376 37 37 LEU CB C 41.885 0.200 . 377 37 37 LEU CG C 26.528 0.200 . 378 37 37 LEU CD1 C 25.051 0.200 . 379 37 37 LEU CD2 C 23.073 0.200 . 380 37 37 LEU N N 121.680 0.200 . 381 38 38 LEU H H 8.093 0.200 . 382 38 38 LEU HA H 3.999 0.200 . 383 38 38 LEU HB2 H 2.004 0.200 . 384 38 38 LEU HB3 H 1.697 0.200 . 385 38 38 LEU HG H 0.908 0.200 . 386 38 38 LEU HD1 H 1.077 0.200 . 387 38 38 LEU HD2 H 0.858 0.200 . 388 38 38 LEU C C 178.351 0.200 . 389 38 38 LEU CA C 58.084 0.200 . 390 38 38 LEU CB C 42.190 0.200 . 391 38 38 LEU CG C 26.418 0.200 . 392 38 38 LEU CD1 C 24.900 0.200 . 393 38 38 LEU CD2 C 23.163 0.200 . 394 38 38 LEU N N 121.806 0.200 . 395 39 39 LYS H H 8.105 0.200 . 396 39 39 LYS HA H 3.574 0.200 . 397 39 39 LYS HB2 H 1.869 0.200 . 398 39 39 LYS HB3 H 1.869 0.200 . 399 39 39 LYS HG2 H 1.625 0.200 . 400 39 39 LYS HG3 H 1.324 0.200 . 401 39 39 LYS HD2 H 1.644 0.200 . 402 39 39 LYS HD3 H 1.644 0.200 . 403 39 39 LYS HE2 H 2.903 0.200 . 404 39 39 LYS HE3 H 2.808 0.200 . 405 39 39 LYS C C 177.618 0.200 . 406 39 39 LYS CA C 59.967 0.200 . 407 39 39 LYS CB C 32.742 0.200 . 408 39 39 LYS CG C 25.910 0.200 . 409 39 39 LYS CD C 30.014 0.200 . 410 39 39 LYS CE C 41.901 0.200 . 411 39 39 LYS N N 116.005 0.200 . 412 40 40 GLU H H 7.156 0.200 . 413 40 40 GLU HA H 4.200 0.200 . 414 40 40 GLU HB2 H 2.123 0.200 . 415 40 40 GLU HB3 H 2.123 0.200 . 416 40 40 GLU HG2 H 2.385 0.200 . 417 40 40 GLU HG3 H 2.210 0.200 . 418 40 40 GLU C C 178.114 0.200 . 419 40 40 GLU CA C 58.031 0.200 . 420 40 40 GLU CB C 30.719 0.200 . 421 40 40 GLU CG C 36.143 0.200 . 422 40 40 GLU N N 114.382 0.200 . 423 41 41 ARG H H 8.333 0.020 . 424 41 41 ARG HA H 4.306 0.020 . 425 41 41 ARG HB2 H 1.909 0.020 . 426 41 41 ARG HB3 H 1.809 0.020 . 427 41 41 ARG HG2 H 1.799 0.020 . 428 41 41 ARG HG3 H 1.732 0.020 . 429 41 41 ARG HD2 H 3.174 0.020 . 430 41 41 ARG HD3 H 3.125 0.020 . 431 41 41 ARG HE H 7.572 0.020 . 432 41 41 ARG C C 177.228 0.200 . 433 41 41 ARG CA C 57.627 0.200 . 434 41 41 ARG CB C 31.669 0.020 . 435 41 41 ARG CG C 27.518 0.020 . 436 41 41 ARG CD C 43.513 0.020 . 437 41 41 ARG N N 116.088 0.020 . 438 41 41 ARG NE N 84.092 0.020 . 439 42 42 ASN H H 9.094 0.020 . 440 42 42 ASN HA H 4.841 0.020 . 441 42 42 ASN HB2 H 3.227 0.020 . 442 42 42 ASN HB3 H 2.495 0.020 . 443 42 42 ASN HD21 H 8.224 0.020 . 444 42 42 ASN HD22 H 7.637 0.020 . 445 42 42 ASN C C 178.482 0.020 . 446 42 42 ASN CA C 50.113 0.020 . 447 42 42 ASN CB C 38.430 0.020 . 448 42 42 ASN N N 117.522 0.020 . 449 42 42 ASN ND2 N 113.148 0.020 . 450 43 43 PRO HA H 4.470 0.020 . 451 43 43 PRO HB2 H 2.491 0.020 . 452 43 43 PRO HB3 H 2.124 0.020 . 453 43 43 PRO HG2 H 2.203 0.020 . 454 43 43 PRO HG3 H 2.203 0.020 . 455 43 43 PRO HD2 H 3.627 0.020 . 456 43 43 PRO HD3 H 3.568 0.020 . 457 43 43 PRO CA C 66.614 0.020 . 458 43 43 PRO CB C 29.057 0.020 . 459 43 43 PRO CG C 27.477 0.020 . 460 43 43 PRO CD C 49.190 0.020 . 461 44 44 PRO HA H 4.472 0.020 . 462 44 44 PRO HB2 H 2.416 0.020 . 463 44 44 PRO HB3 H 1.625 0.020 . 464 44 44 PRO HG2 H 2.061 0.020 . 465 44 44 PRO HG3 H 2.061 0.020 . 466 44 44 PRO HD2 H 3.887 0.020 . 467 44 44 PRO HD3 H 3.715 0.020 . 468 44 44 PRO C C 180.411 0.020 . 469 44 44 PRO CA C 66.072 0.020 . 470 44 44 PRO CB C 31.397 0.020 . 471 44 44 PRO CG C 28.364 0.020 . 472 44 44 PRO CD C 50.103 0.020 . 473 45 45 LEU H H 7.287 0.020 . 474 45 45 LEU HA H 4.220 0.020 . 475 45 45 LEU HB2 H 1.714 0.020 . 476 45 45 LEU HB3 H 1.399 0.020 . 477 45 45 LEU HG H 1.724 0.020 . 478 45 45 LEU HD1 H 0.913 0.020 . 479 45 45 LEU HD2 H 0.664 0.020 . 480 45 45 LEU C C 178.437 0.020 . 481 45 45 LEU CA C 57.149 0.020 . 482 45 45 LEU CB C 42.636 0.020 . 483 45 45 LEU CG C 27.265 0.020 . 484 45 45 LEU CD1 C 25.931 0.020 . 485 45 45 LEU CD2 C 24.711 0.020 . 486 45 45 LEU N N 119.528 0.020 . 487 46 46 ALA H H 8.183 0.020 . 488 46 46 ALA HA H 3.930 0.020 . 489 46 46 ALA HB H 1.376 0.020 . 490 46 46 ALA C C 178.861 0.020 . 491 46 46 ALA CA C 55.541 0.020 . 492 46 46 ALA CB C 18.100 0.020 . 493 46 46 ALA N N 121.268 0.020 . 494 47 47 GLU H H 8.678 0.020 . 495 47 47 GLU HA H 3.956 0.020 . 496 47 47 GLU HB2 H 2.084 0.020 . 497 47 47 GLU HB3 H 2.084 0.020 . 498 47 47 GLU HG2 H 2.387 0.020 . 499 47 47 GLU HG3 H 2.214 0.020 . 500 47 47 GLU C C 179.547 0.020 . 501 47 47 GLU CA C 59.444 0.020 . 502 47 47 GLU CB C 29.399 0.020 . 503 47 47 GLU CG C 36.239 0.020 . 504 47 47 GLU N N 117.198 0.020 . 505 48 48 ALA H H 7.683 0.020 . 506 48 48 ALA HA H 4.122 0.020 . 507 48 48 ALA HB H 1.623 0.020 . 508 48 48 ALA C C 180.913 0.020 . 509 48 48 ALA CA C 55.273 0.020 . 510 48 48 ALA CB C 18.521 0.020 . 511 48 48 ALA N N 121.023 0.020 . 512 49 49 LEU H H 8.747 0.020 . 513 49 49 LEU HA H 3.699 0.020 . 514 49 49 LEU HB2 H 2.092 0.020 . 515 49 49 LEU HB3 H 1.671 0.020 . 516 49 49 LEU HG H 1.224 0.020 . 517 49 49 LEU HD1 H 0.452 0.020 . 518 49 49 LEU HD2 H 0.673 0.020 . 519 49 49 LEU C C 179.751 0.020 . 520 49 49 LEU CA C 58.601 0.020 . 521 49 49 LEU CB C 41.795 0.020 . 522 49 49 LEU CG C 27.231 0.020 . 523 49 49 LEU CD1 C 24.905 0.020 . 524 49 49 LEU CD2 C 27.034 0.020 . 525 49 49 LEU N N 121.306 0.020 . 526 50 50 LEU H H 8.420 0.020 . 527 50 50 LEU HA H 4.016 0.020 . 528 50 50 LEU HB2 H 1.852 0.020 . 529 50 50 LEU HB3 H 1.612 0.020 . 530 50 50 LEU HG H 1.737 0.020 . 531 50 50 LEU HD1 H 0.872 0.020 . 532 50 50 LEU HD2 H 0.864 0.020 . 533 50 50 LEU C C 177.692 0.020 . 534 50 50 LEU CA C 56.650 0.020 . 535 50 50 LEU CB C 41.204 0.020 . 536 50 50 LEU CG C 27.474 0.020 . 537 50 50 LEU CD1 C 25.058 0.020 . 538 50 50 LEU CD2 C 22.530 0.020 . 539 50 50 LEU N N 119.347 0.020 . 540 51 51 SER H H 7.689 0.020 . 541 51 51 SER HA H 4.265 0.020 . 542 51 51 SER HB2 H 4.194 0.020 . 543 51 51 SER HB3 H 4.121 0.020 . 544 51 51 SER HG H 5.979 0.020 . 545 51 51 SER C C 175.733 0.020 . 546 51 51 SER CA C 60.729 0.020 . 547 51 51 SER CB C 64.250 0.020 . 548 51 51 SER N N 114.799 0.020 . 549 52 52 GLY H H 7.455 0.020 . 550 52 52 GLY HA2 H 4.234 0.020 . 551 52 52 GLY HA3 H 3.777 0.020 . 552 52 52 GLY C C 172.591 0.020 . 553 52 52 GLY CA C 45.709 0.020 . 554 52 52 GLY N N 109.103 0.020 . 555 53 53 ASP H H 8.114 0.020 . 556 53 53 ASP HA H 4.823 0.020 . 557 53 53 ASP HB2 H 3.073 0.020 . 558 53 53 ASP HB3 H 2.510 0.020 . 559 53 53 ASP C C 176.989 0.020 . 560 53 53 ASP CA C 52.688 0.020 . 561 53 53 ASP CB C 41.726 0.020 . 562 53 53 ASP N N 121.490 0.020 . 563 54 54 LEU H H 9.070 0.020 . 564 54 54 LEU HA H 4.076 0.020 . 565 54 54 LEU HB2 H 1.873 0.020 . 566 54 54 LEU HB3 H 1.626 0.020 . 567 54 54 LEU HG H 1.748 0.020 . 568 54 54 LEU HD1 H 0.954 0.020 . 569 54 54 LEU HD2 H 0.937 0.020 . 570 54 54 LEU C C 178.803 0.020 . 571 54 54 LEU CA C 57.922 0.020 . 572 54 54 LEU CB C 41.597 0.020 . 573 54 54 LEU CG C 26.900 0.020 . 574 54 54 LEU CD1 C 25.411 0.020 . 575 54 54 LEU CD2 C 23.090 0.020 . 576 54 54 LEU N N 129.712 0.020 . 577 55 55 GLU H H 8.386 0.020 . 578 55 55 GLU HA H 4.099 0.020 . 579 55 55 GLU HB2 H 2.192 0.020 . 580 55 55 GLU HB3 H 2.192 0.020 . 581 55 55 GLU HG2 H 2.378 0.020 . 582 55 55 GLU HG3 H 2.276 0.020 . 583 55 55 GLU C C 179.075 0.020 . 584 55 55 GLU CA C 59.666 0.020 . 585 55 55 GLU CB C 28.815 0.020 . 586 55 55 GLU CG C 36.565 0.020 . 587 55 55 GLU N N 120.913 0.020 . 588 56 56 LYS H H 7.833 0.020 . 589 56 56 LYS HA H 3.977 0.020 . 590 56 56 LYS HB2 H 1.925 0.020 . 591 56 56 LYS HB3 H 1.925 0.020 . 592 56 56 LYS HG2 H 1.534 0.020 . 593 56 56 LYS HG3 H 1.410 0.020 . 594 56 56 LYS HD2 H 1.783 0.020 . 595 56 56 LYS HD3 H 1.783 0.020 . 596 56 56 LYS HE2 H 3.004 0.020 . 597 56 56 LYS HE3 H 3.004 0.020 . 598 56 56 LYS C C 178.178 0.020 . 599 56 56 LYS CA C 59.683 0.020 . 600 56 56 LYS CB C 32.472 0.020 . 601 56 56 LYS CG C 25.765 0.020 . 602 56 56 LYS CD C 29.479 0.020 . 603 56 56 LYS CE C 42.011 0.020 . 604 56 56 LYS N N 120.982 0.020 . 605 57 57 PHE H H 7.674 0.020 . 606 57 57 PHE HA H 4.055 0.020 . 607 57 57 PHE HB2 H 3.170 0.020 . 608 57 57 PHE HB3 H 3.065 0.020 . 609 57 57 PHE HD1 H 7.051 0.020 . 610 57 57 PHE HD2 H 7.051 0.020 . 611 57 57 PHE HE1 H 7.295 0.020 . 612 57 57 PHE HE2 H 7.295 0.020 . 613 57 57 PHE HZ H 6.990 0.020 . 614 57 57 PHE C C 175.249 0.020 . 615 57 57 PHE CA C 61.400 0.020 . 616 57 57 PHE CB C 39.638 0.020 . 617 57 57 PHE CD1 C 131.678 0.020 . 618 57 57 PHE CE1 C 131.680 0.020 . 619 57 57 PHE CZ C 128.727 0.020 . 620 57 57 PHE N N 117.585 0.020 . 621 58 58 SER H H 8.550 0.020 . 622 58 58 SER HA H 3.808 0.020 . 623 58 58 SER HB2 H 4.020 0.020 . 624 58 58 SER HB3 H 3.935 0.020 . 625 58 58 SER C C 175.557 0.020 . 626 58 58 SER CA C 62.060 0.020 . 627 58 58 SER CB C 63.044 0.020 . 628 58 58 SER N N 112.833 0.020 . 629 59 59 ARG H H 8.135 0.020 . 630 59 59 ARG HA H 3.993 0.020 . 631 59 59 ARG HB2 H 1.966 0.020 . 632 59 59 ARG HB3 H 1.916 0.020 . 633 59 59 ARG HG2 H 1.746 0.020 . 634 59 59 ARG HG3 H 1.600 0.020 . 635 59 59 ARG HD2 H 3.203 0.020 . 636 59 59 ARG HD3 H 3.203 0.020 . 637 59 59 ARG HE H 7.471 0.020 . 638 59 59 ARG C C 178.753 0.020 . 639 59 59 ARG CA C 59.506 0.020 . 640 59 59 ARG CB C 29.988 0.020 . 641 59 59 ARG CD C 43.451 0.020 . 642 59 59 ARG N N 120.594 0.020 . 643 59 59 ARG NE N 84.552 0.020 . 644 60 60 VAL H H 7.901 0.020 . 645 60 60 VAL HA H 3.681 0.020 . 646 60 60 VAL HB H 1.840 0.020 . 647 60 60 VAL HG1 H 1.034 0.020 . 648 60 60 VAL HG2 H 0.764 0.020 . 649 60 60 VAL C C 177.700 0.020 . 650 60 60 VAL CA C 66.528 0.020 . 651 60 60 VAL CB C 31.154 0.020 . 652 60 60 VAL CG1 C 23.098 0.020 . 653 60 60 VAL CG2 C 21.966 0.020 . 654 60 60 VAL N N 119.978 0.020 . 655 61 61 LEU H H 7.752 0.020 . 656 61 61 LEU HA H 3.736 0.020 . 657 61 61 LEU HB2 H 1.444 0.020 . 658 61 61 LEU HB3 H 1.372 0.020 . 659 61 61 LEU HG H 1.255 0.020 . 660 61 61 LEU HD1 H 0.655 0.020 . 661 61 61 LEU HD2 H 0.573 0.020 . 662 61 61 LEU C C 179.817 0.020 . 663 61 61 LEU CA C 58.549 0.020 . 664 61 61 LEU CB C 42.111 0.020 . 665 61 61 LEU CG C 26.236 0.020 . 666 61 61 LEU CD1 C 24.784 0.020 . 667 61 61 LEU CD2 C 24.852 0.020 . 668 61 61 LEU N N 119.860 0.020 . 669 62 62 VAL H H 7.905 0.020 . 670 62 62 VAL HA H 3.679 0.020 . 671 62 62 VAL HB H 2.125 0.020 . 672 62 62 VAL HG1 H 1.046 0.020 . 673 62 62 VAL HG2 H 0.937 0.020 . 674 62 62 VAL C C 178.682 0.020 . 675 62 62 VAL CA C 66.442 0.020 . 676 62 62 VAL CB C 31.847 0.020 . 677 62 62 VAL CG1 C 23.071 0.020 . 678 62 62 VAL CG2 C 21.110 0.020 . 679 62 62 VAL N N 118.456 0.020 . 680 63 63 GLU H H 8.375 0.020 . 681 63 63 GLU HA H 3.996 0.020 . 682 63 63 GLU HB2 H 2.205 0.020 . 683 63 63 GLU HB3 H 2.075 0.020 . 684 63 63 GLU HG2 H 2.481 0.020 . 685 63 63 GLU HG3 H 2.263 0.020 . 686 63 63 GLU C C 180.052 0.020 . 687 63 63 GLU CA C 59.699 0.020 . 688 63 63 GLU CB C 29.379 0.020 . 689 63 63 GLU CG C 36.636 0.020 . 690 63 63 GLU N N 121.544 0.020 . 691 64 64 GLN H H 8.532 0.020 . 692 64 64 GLN HA H 4.163 0.020 . 693 64 64 GLN HB2 H 2.139 0.020 . 694 64 64 GLN HB3 H 2.004 0.020 . 695 64 64 GLN HG2 H 2.962 0.020 . 696 64 64 GLN HG3 H 2.406 0.020 . 697 64 64 GLN HE21 H 7.671 0.020 . 698 64 64 GLN HE22 H 7.645 0.020 . 699 64 64 GLN C C 179.334 0.020 . 700 64 64 GLN CA C 59.184 0.020 . 701 64 64 GLN CB C 27.584 0.020 . 702 64 64 GLN CG C 34.632 0.020 . 703 64 64 GLN N N 117.698 0.020 . 704 64 64 GLN NE2 N 108.978 0.020 . 705 65 65 GLN H H 8.106 0.020 . 706 65 65 GLN HA H 4.103 0.020 . 707 65 65 GLN HB2 H 2.243 0.020 . 708 65 65 GLN HB3 H 2.243 0.020 . 709 65 65 GLN HG2 H 2.530 0.020 . 710 65 65 GLN HG3 H 2.422 0.020 . 711 65 65 GLN HE21 H 7.405 0.020 . 712 65 65 GLN HE22 H 6.859 0.020 . 713 65 65 GLN C C 178.711 0.020 . 714 65 65 GLN CA C 58.745 0.020 . 715 65 65 GLN CB C 28.044 0.020 . 716 65 65 GLN CG C 33.789 0.020 . 717 65 65 GLN N N 120.586 0.020 . 718 65 65 GLN NE2 N 111.184 0.020 . 719 66 66 GLN H H 8.424 0.020 . 720 66 66 GLN HA H 4.129 0.020 . 721 66 66 GLN HB2 H 2.246 0.020 . 722 66 66 GLN HB3 H 2.108 0.020 . 723 66 66 GLN HG2 H 2.606 0.020 . 724 66 66 GLN HG3 H 2.436 0.020 . 725 66 66 GLN HE21 H 7.449 0.020 . 726 66 66 GLN HE22 H 6.839 0.020 . 727 66 66 GLN C C 178.411 0.020 . 728 66 66 GLN CA C 58.423 0.020 . 729 66 66 GLN CB C 28.200 0.020 . 730 66 66 GLN CG C 34.191 0.020 . 731 66 66 GLN N N 119.838 0.020 . 732 66 66 GLN NE2 N 111.599 0.020 . 733 67 67 ASP H H 8.192 0.020 . 734 67 67 ASP HA H 4.492 0.020 . 735 67 67 ASP HB2 H 2.818 0.020 . 736 67 67 ASP HB3 H 2.752 0.020 . 737 67 67 ASP C C 177.882 0.020 . 738 67 67 ASP CA C 57.001 0.020 . 739 67 67 ASP CB C 41.456 0.020 . 740 67 67 ASP N N 120.741 0.020 . 741 68 68 ARG H H 8.033 0.020 . 742 68 68 ARG HA H 3.991 0.020 . 743 68 68 ARG HB2 H 1.934 0.020 . 744 68 68 ARG HB3 H 1.934 0.020 . 745 68 68 ARG HG2 H 1.802 0.020 . 746 68 68 ARG HG3 H 1.615 0.020 . 747 68 68 ARG HD2 H 3.248 0.020 . 748 68 68 ARG HD3 H 3.248 0.020 . 749 68 68 ARG HE H 7.493 0.020 . 750 68 68 ARG C C 178.464 0.020 . 751 68 68 ARG CA C 59.430 0.020 . 752 68 68 ARG CB C 30.031 0.020 . 753 68 68 ARG CD C 43.489 0.020 . 754 68 68 ARG N N 119.882 0.020 . 755 68 68 ARG NE N 85.320 0.020 . 756 69 69 ALA H H 8.097 0.020 . 757 69 69 ALA HA H 4.207 0.020 . 758 69 69 ALA HB H 1.499 0.020 . 759 69 69 ALA C C 180.095 0.020 . 760 69 69 ALA CA C 54.718 0.020 . 761 69 69 ALA CB C 18.127 0.020 . 762 69 69 ALA N N 121.735 0.020 . 763 70 70 ARG H H 8.041 0.020 . 764 70 70 ARG HA H 4.132 0.020 . 765 70 70 ARG HB2 H 1.982 0.020 . 766 70 70 ARG HB3 H 1.982 0.020 . 767 70 70 ARG HG2 H 1.793 0.020 . 768 70 70 ARG HG3 H 1.611 0.020 . 769 70 70 ARG HD2 H 3.248 0.020 . 770 70 70 ARG HD3 H 3.248 0.020 . 771 70 70 ARG HE H 7.370 0.020 . 772 70 70 ARG C C 178.712 0.020 . 773 70 70 ARG CA C 58.870 0.020 . 774 70 70 ARG CB C 30.087 0.020 . 775 70 70 ARG CG C 27.654 0.020 . 776 70 70 ARG CD C 43.412 0.020 . 777 70 70 ARG N N 119.204 0.020 . 778 70 70 ARG NE N 84.076 0.020 . 779 71 71 ARG H H 8.113 0.020 . 780 71 71 ARG HA H 4.133 0.020 . 781 71 71 ARG HB2 H 1.919 0.020 . 782 71 71 ARG HB3 H 1.919 0.020 . 783 71 71 ARG HG2 H 1.806 0.020 . 784 71 71 ARG HG3 H 1.668 0.020 . 785 71 71 ARG HD2 H 3.234 0.020 . 786 71 71 ARG HD3 H 3.176 0.020 . 787 71 71 ARG C C 178.802 0.020 . 788 71 71 ARG CA C 58.687 0.020 . 789 71 71 ARG CB C 30.230 0.020 . 790 71 71 ARG CG C 27.896 0.020 . 791 71 71 ARG N N 119.425 0.020 . 792 72 72 GLU H H 8.195 0.020 . 793 72 72 GLU HA H 4.205 0.020 . 794 72 72 GLU HB2 H 2.106 0.020 . 795 72 72 GLU HB3 H 2.106 0.020 . 796 72 72 GLU HG2 H 2.375 0.020 . 797 72 72 GLU HG3 H 2.324 0.020 . 798 72 72 GLU C C 178.099 0.020 . 799 72 72 GLU CA C 58.478 0.020 . 800 72 72 GLU CB C 29.400 0.020 . 801 72 72 GLU CG C 36.093 0.020 . 802 72 72 GLU N N 120.151 0.020 . 803 73 73 GLN H H 8.032 0.020 . 804 73 73 GLN HA H 4.119 0.020 . 805 73 73 GLN HB2 H 2.183 0.020 . 806 73 73 GLN HB3 H 2.183 0.020 . 807 73 73 GLN HG2 H 2.478 0.020 . 808 73 73 GLN HG3 H 2.478 0.020 . 809 73 73 GLN HE21 H 7.547 0.020 . 810 73 73 GLN HE22 H 6.864 0.020 . 811 73 73 GLN C C 177.921 0.020 . 812 73 73 GLN CA C 57.853 0.020 . 813 73 73 GLN CB C 28.648 0.020 . 814 73 73 GLN CG C 34.039 0.020 . 815 73 73 GLN N N 118.498 0.020 . 816 73 73 GLN NE2 N 112.152 0.020 . 817 74 74 GLU H H 8.076 0.020 . 818 74 74 GLU HA H 4.152 0.020 . 819 74 74 GLU HB2 H 2.089 0.020 . 820 74 74 GLU HB3 H 2.089 0.020 . 821 74 74 GLU HG2 H 2.398 0.020 . 822 74 74 GLU HG3 H 2.282 0.020 . 823 74 74 GLU C C 177.484 0.020 . 824 74 74 GLU CA C 58.096 0.020 . 825 74 74 GLU CB C 29.788 0.020 . 826 74 74 GLU CG C 36.343 0.020 . 827 74 74 GLU N N 119.517 0.020 . 828 75 75 ARG H H 7.921 0.020 . 829 75 75 ARG HA H 4.146 0.020 . 830 75 75 ARG HB2 H 1.970 0.020 . 831 75 75 ARG HB3 H 1.897 0.020 . 832 75 75 ARG HG2 H 1.732 0.020 . 833 75 75 ARG HG3 H 1.607 0.020 . 834 75 75 ARG HD2 H 3.204 0.020 . 835 75 75 ARG HD3 H 3.204 0.020 . 836 75 75 ARG C C 177.617 0.020 . 837 75 75 ARG CA C 58.164 0.020 . 838 75 75 ARG CB C 30.334 0.020 . 839 75 75 ARG CG C 27.398 0.020 . 840 75 75 ARG CD C 43.424 0.020 . 841 75 75 ARG N N 120.053 0.020 . 842 76 76 ILE H H 7.932 0.020 . 843 76 76 ILE HA H 3.928 0.020 . 844 76 76 ILE HB H 1.899 0.020 . 845 76 76 ILE HG12 H 1.576 0.020 . 846 76 76 ILE HG13 H 1.220 0.020 . 847 76 76 ILE HG2 H 0.906 0.020 . 848 76 76 ILE HD1 H 0.851 0.020 . 849 76 76 ILE C C 177.336 0.020 . 850 76 76 ILE CA C 62.803 0.020 . 851 76 76 ILE CB C 38.319 0.020 . 852 76 76 ILE CG1 C 28.137 0.020 . 853 76 76 ILE CG2 C 17.450 0.020 . 854 76 76 ILE CD1 C 13.099 0.020 . 855 76 76 ILE N N 119.144 0.020 . 856 77 77 ARG H H 8.019 0.020 . 857 77 77 ARG HA H 4.201 0.020 . 858 77 77 ARG HB2 H 1.860 0.020 . 859 77 77 ARG HB3 H 1.822 0.020 . 860 77 77 ARG HG2 H 1.668 0.020 . 861 77 77 ARG HG3 H 1.668 0.020 . 862 77 77 ARG HD2 H 3.185 0.020 . 863 77 77 ARG HD3 H 3.185 0.020 . 864 77 77 ARG HE H 7.350 0.020 . 865 77 77 ARG C C 177.016 0.020 . 866 77 77 ARG CA C 57.359 0.020 . 867 77 77 ARG CB C 30.529 0.020 . 868 77 77 ARG N N 122.592 0.020 . 869 77 77 ARG NE N 84.733 0.020 . 870 78 78 LEU H H 8.028 0.200 . 871 78 78 LEU HA H 4.200 0.200 . 872 78 78 LEU HB2 H 1.598 0.200 . 873 78 78 LEU HB3 H 1.384 0.200 . 874 78 78 LEU HG H 1.593 0.200 . 875 78 78 LEU HD1 H 0.876 0.200 . 876 78 78 LEU HD2 H 0.811 0.200 . 877 78 78 LEU C C 177.494 0.020 . 878 78 78 LEU CA C 55.892 0.020 . 879 78 78 LEU CB C 42.333 0.200 . 880 78 78 LEU CG C 27.000 0.200 . 881 78 78 LEU CD1 C 25.119 0.200 . 882 78 78 LEU CD2 C 23.433 0.200 . 883 78 78 LEU N N 121.047 0.200 . 884 79 79 PHE H H 8.017 0.200 . 885 79 79 PHE HA H 4.629 0.200 . 886 79 79 PHE HB2 H 3.216 0.200 . 887 79 79 PHE HB3 H 3.063 0.200 . 888 79 79 PHE HD1 H 7.288 0.200 . 889 79 79 PHE HD2 H 7.288 0.200 . 890 79 79 PHE HE1 H 7.043 0.200 . 891 79 79 PHE HE2 H 7.043 0.200 . 892 79 79 PHE C C 175.839 0.200 . 893 79 79 PHE CA C 57.993 0.200 . 894 79 79 PHE CB C 39.415 0.200 . 895 79 79 PHE CD1 C 131.962 0.200 . 896 79 79 PHE N N 118.814 0.200 . 897 80 80 SER H H 8.044 0.200 . 898 80 80 SER HA H 4.404 0.200 . 899 80 80 SER HB2 H 3.878 0.200 . 900 80 80 SER HB3 H 3.837 0.200 . 901 80 80 SER C C 173.785 0.200 . 902 80 80 SER CA C 58.344 0.200 . 903 80 80 SER CB C 64.017 0.200 . 904 80 80 SER N N 116.158 0.200 . 905 81 81 ALA H H 8.163 0.200 . 906 81 81 ALA HA H 4.325 0.200 . 907 81 81 ALA HB H 1.388 0.200 . 908 81 81 ALA C C 176.958 0.200 . 909 81 81 ALA CA C 52.280 0.200 . 910 81 81 ALA CB C 19.453 0.200 . 911 81 81 ALA N N 125.500 0.200 . 912 82 82 ASP H H 8.299 0.200 . 913 82 82 ASP HA H 4.837 0.200 . 914 82 82 ASP HB2 H 2.755 0.200 . 915 82 82 ASP HB3 H 2.549 0.200 . 916 82 82 ASP C C 174.987 0.200 . 917 82 82 ASP CA C 52.287 0.200 . 918 82 82 ASP CB C 41.430 0.200 . 919 82 82 ASP N N 121.076 0.200 . 920 83 83 PRO HA H 4.283 0.200 . 921 83 83 PRO HB2 H 2.139 0.200 . 922 83 83 PRO HB3 H 1.635 0.200 . 923 83 83 PRO HG2 H 1.905 0.200 . 924 83 83 PRO HG3 H 1.754 0.200 . 925 83 83 PRO HD2 H 3.806 0.200 . 926 83 83 PRO HD3 H 3.726 0.200 . 927 83 83 PRO C C 177.006 0.200 . 928 83 83 PRO CA C 63.812 0.200 . 929 83 83 PRO CB C 31.906 0.200 . 930 83 83 PRO CG C 27.078 0.200 . 931 83 83 PRO CD C 50.731 0.200 . 932 84 84 PHE H H 8.271 0.200 . 933 84 84 PHE HA H 4.546 0.200 . 934 84 84 PHE HB2 H 3.196 0.200 . 935 84 84 PHE HB3 H 3.039 0.200 . 936 84 84 PHE HD1 H 7.290 0.200 . 937 84 84 PHE HD2 H 7.290 0.200 . 938 84 84 PHE HE1 H 7.022 0.200 . 939 84 84 PHE HE2 H 7.022 0.200 . 940 84 84 PHE C C 175.682 0.200 . 941 84 84 PHE CA C 57.949 0.200 . 942 84 84 PHE CB C 38.975 0.200 . 943 84 84 PHE CD1 C 131.899 0.200 . 944 84 84 PHE N N 118.597 0.200 . 945 85 85 ASP H H 7.958 0.200 . 946 85 85 ASP HA H 4.591 0.200 . 947 85 85 ASP HB2 H 2.790 0.200 . 948 85 85 ASP HB3 H 2.611 0.200 . 949 85 85 ASP C C 176.483 0.200 . 950 85 85 ASP CA C 54.259 0.200 . 951 85 85 ASP CB C 41.021 0.200 . 952 85 85 ASP N N 121.376 0.200 . 953 86 86 LEU H H 8.213 0.200 . 954 86 86 LEU HA H 4.161 0.200 . 955 86 86 LEU HB2 H 1.700 0.200 . 956 86 86 LEU HB3 H 1.591 0.200 . 957 86 86 LEU HG H 1.691 0.200 . 958 86 86 LEU HD1 H 0.938 0.200 . 959 86 86 LEU HD2 H 0.871 0.200 . 960 86 86 LEU C C 178.577 0.200 . 961 86 86 LEU CA C 56.467 0.200 . 962 86 86 LEU CB C 42.171 0.200 . 963 86 86 LEU CG C 27.013 0.200 . 964 86 86 LEU CD1 C 25.056 0.200 . 965 86 86 LEU CD2 C 23.400 0.200 . 966 86 86 LEU N N 123.175 0.200 . 967 87 87 GLU H H 8.333 0.200 . 968 87 87 GLU HA H 4.177 0.200 . 969 87 87 GLU HB2 H 2.071 0.200 . 970 87 87 GLU HB3 H 1.994 0.200 . 971 87 87 GLU HG2 H 2.306 0.200 . 972 87 87 GLU HG3 H 2.231 0.200 . 973 87 87 GLU C C 177.177 0.200 . 974 87 87 GLU CA C 57.487 0.200 . 975 87 87 GLU CB C 29.691 0.200 . 976 87 87 GLU CG C 36.334 0.200 . 977 87 87 GLU N N 120.081 0.200 . 978 88 88 ALA H H 7.955 0.020 . 979 88 88 ALA HA H 4.203 0.020 . 980 88 88 ALA HB H 1.398 0.020 . 981 88 88 ALA C C 178.522 0.200 . 982 88 88 ALA CA C 53.272 0.020 . 983 88 88 ALA CB C 18.908 0.020 . 984 88 88 ALA N N 123.380 0.020 . 985 89 89 GLN H H 8.080 0.020 . 986 89 89 GLN HA H 4.202 0.020 . 987 89 89 GLN HB2 H 2.116 0.020 . 988 89 89 GLN HB3 H 1.997 0.020 . 989 89 89 GLN HG2 H 2.388 0.020 . 990 89 89 GLN HG3 H 2.388 0.020 . 991 89 89 GLN C C 176.183 0.020 . 992 89 89 GLN CA C 56.240 0.020 . 993 89 89 GLN CB C 29.186 0.020 . 994 89 89 GLN N N 118.212 0.020 . 995 90 90 ALA H H 8.101 0.020 . 996 90 90 ALA HA H 4.260 0.020 . 997 90 90 ALA HB H 1.399 0.020 . 998 90 90 ALA C C 177.879 0.020 . 999 90 90 ALA CA C 52.892 0.020 . 1000 90 90 ALA CB C 18.989 0.020 . 1001 90 90 ALA N N 124.187 0.020 . 1002 91 91 LYS H H 8.095 0.020 . 1003 91 91 LYS HA H 4.297 0.020 . 1004 91 91 LYS HB2 H 1.839 0.020 . 1005 91 91 LYS HB3 H 1.762 0.020 . 1006 91 91 LYS HG2 H 1.462 0.020 . 1007 91 91 LYS HG3 H 1.395 0.020 . 1008 91 91 LYS HD2 H 1.683 0.020 . 1009 91 91 LYS HD3 H 1.683 0.020 . 1010 91 91 LYS C C 176.713 0.020 . 1011 91 91 LYS CA C 56.420 0.020 . 1012 91 91 LYS CB C 32.967 0.020 . 1013 91 91 LYS CG C 24.742 0.020 . 1014 91 91 LYS CD C 29.078 0.020 . 1015 91 91 LYS N N 120.445 0.020 . 1016 92 92 ILE H H 8.108 0.020 . 1017 92 92 ILE HA H 4.120 0.020 . 1018 92 92 ILE HB H 1.878 0.020 . 1019 92 92 ILE HG12 H 1.500 0.020 . 1020 92 92 ILE HG13 H 1.194 0.020 . 1021 92 92 ILE HG2 H 0.902 0.020 . 1022 92 92 ILE HD1 H 0.851 0.020 . 1023 92 92 ILE C C 176.475 0.020 . 1024 92 92 ILE CA C 61.523 0.020 . 1025 92 92 ILE CB C 38.578 0.020 . 1026 92 92 ILE CG1 C 27.483 0.020 . 1027 92 92 ILE N N 122.531 0.020 . 1028 93 93 GLU H H 8.409 0.020 . 1029 93 93 GLU HA H 4.283 0.020 . 1030 93 93 GLU HB2 H 2.046 0.020 . 1031 93 93 GLU HB3 H 1.934 0.020 . 1032 93 93 GLU HG2 H 2.299 0.020 . 1033 93 93 GLU HG3 H 2.242 0.020 . 1034 93 93 GLU C C 176.447 0.020 . 1035 93 93 GLU CA C 56.663 0.020 . 1036 93 93 GLU CB C 30.263 0.020 . 1037 93 93 GLU N N 124.414 0.020 . 1038 94 94 GLU H H 8.327 0.020 . 1039 94 94 GLU HA H 4.234 0.020 . 1040 94 94 GLU HB2 H 2.035 0.020 . 1041 94 94 GLU HB3 H 1.937 0.020 . 1042 94 94 GLU C C 176.180 0.020 . 1043 94 94 GLU CA C 56.778 0.020 . 1044 94 94 GLU CB C 30.559 0.020 . 1045 94 94 GLU N N 121.705 0.020 . 1046 95 95 ASP H H 8.383 0.020 . 1047 95 95 ASP HA H 4.606 0.020 . 1048 95 95 ASP HB2 H 2.717 0.020 . 1049 95 95 ASP HB3 H 2.590 0.020 . 1050 95 95 ASP C C 176.137 0.020 . 1051 95 95 ASP CA C 54.416 0.020 . 1052 95 95 ASP CB C 41.076 0.020 . 1053 95 95 ASP N N 121.611 0.020 . 1054 96 96 ILE H H 8.040 0.020 . 1055 96 96 ILE HA H 4.167 0.020 . 1056 96 96 ILE HB H 1.885 0.020 . 1057 96 96 ILE HG12 H 1.456 0.020 . 1058 96 96 ILE HG13 H 1.199 0.020 . 1059 96 96 ILE HG2 H 0.900 0.020 . 1060 96 96 ILE HD1 H 0.852 0.020 . 1061 96 96 ILE C C 176.203 0.020 . 1062 96 96 ILE CA C 61.254 0.020 . 1063 96 96 ILE CB C 38.467 0.020 . 1064 96 96 ILE CG1 C 27.255 0.020 . 1065 96 96 ILE CG2 C 17.553 0.020 . 1066 96 96 ILE CD1 C 12.976 0.020 . 1067 96 96 ILE N N 120.966 0.020 . 1068 97 97 ARG H H 8.339 0.020 . 1069 97 97 ARG HA H 4.378 0.020 . 1070 97 97 ARG HB2 H 1.874 0.020 . 1071 97 97 ARG HB3 H 1.774 0.020 . 1072 97 97 ARG HG2 H 1.640 0.020 . 1073 97 97 ARG HG3 H 1.640 0.020 . 1074 97 97 ARG HD2 H 3.113 0.020 . 1075 97 97 ARG HD3 H 3.113 0.020 . 1076 97 97 ARG C C 175.400 0.020 . 1077 97 97 ARG CA C 56.025 0.020 . 1078 97 97 ARG CB C 30.695 0.020 . 1079 97 97 ARG CG C 27.098 0.020 . 1080 97 97 ARG CD C 43.562 0.020 . 1081 97 97 ARG N N 125.797 0.020 . 1082 98 98 GLN H H 8.015 0.020 . 1083 98 98 GLN C C 175.400 0.020 . 1084 98 98 GLN CA C 57.396 0.020 . 1085 98 98 GLN CB C 30.525 0.020 . 1086 98 98 GLN N N 126.855 0.020 . stop_ save_