data_25497 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the RRM1 domain of Hrb1 ; _BMRB_accession_number 25497 _BMRB_flat_file_name bmr25497.str _Entry_type original _Submission_date 2015-02-23 _Accession_date 2015-02-23 _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 Martinez-Lumbreras Santiago . . 2 Seraphin Bertrand . . 3 Perez-Canadillas 'Jose Manuel' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 486 "13C chemical shifts" 371 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 original BMRB 'update entry citation' 2015-11-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25496 'RRM3 domain of Gbp2' 25498 'RRM2 domain of Hrb1' 25499 'RRM3 domain of Hrb1' stop_ _Original_release_date 2015-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gbp2 interacts with THO/TREX through a novel type of RRM domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26602689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Lumbreras Santiago . . 2 Taverniti Valerio . . 3 Zorrilla Silvia . . 4 Seraphin Bertrand . . 5 Perez-Canadillas 'Jose Manuel' . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 44 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 437 _Page_last 448 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM1 domain of Hrb1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RRM1 $RRM1 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_RRM1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM1 _Molecular_mass 10934.025 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSARELDSTYEEKVNRNYSN SIFVGNLTYDSTPEDLTEFF SQIGKVVRADIITSRGHHRG MGTVEFTNSDDVDRAIRQYD GAFFMDRKIFVRQDN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 142 GLY 2 143 SER 3 144 ALA 4 145 ARG 5 146 GLU 6 147 LEU 7 148 ASP 8 149 SER 9 150 THR 10 151 TYR 11 152 GLU 12 153 GLU 13 154 LYS 14 155 VAL 15 156 ASN 16 157 ARG 17 158 ASN 18 159 TYR 19 160 SER 20 161 ASN 21 162 SER 22 163 ILE 23 164 PHE 24 165 VAL 25 166 GLY 26 167 ASN 27 168 LEU 28 169 THR 29 170 TYR 30 171 ASP 31 172 SER 32 173 THR 33 174 PRO 34 175 GLU 35 176 ASP 36 177 LEU 37 178 THR 38 179 GLU 39 180 PHE 40 181 PHE 41 182 SER 42 183 GLN 43 184 ILE 44 185 GLY 45 186 LYS 46 187 VAL 47 188 VAL 48 189 ARG 49 190 ALA 50 191 ASP 51 192 ILE 52 193 ILE 53 194 THR 54 195 SER 55 196 ARG 56 197 GLY 57 198 HIS 58 199 HIS 59 200 ARG 60 201 GLY 61 202 MET 62 203 GLY 63 204 THR 64 205 VAL 65 206 GLU 66 207 PHE 67 208 THR 68 209 ASN 69 210 SER 70 211 ASP 71 212 ASP 72 213 VAL 73 214 ASP 74 215 ARG 75 216 ALA 76 217 ILE 77 218 ARG 78 219 GLN 79 220 TYR 80 221 ASP 81 222 GLY 82 223 ALA 83 224 PHE 84 225 PHE 85 226 MET 86 227 ASP 87 228 ARG 88 229 LYS 89 230 ILE 90 231 PHE 91 232 VAL 92 233 ARG 93 234 GLN 94 235 ASP 95 236 ASN 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 $RRM1 "Baker's Yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae HRB1 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 $RRM1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM1 0.2 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM1 0.2 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D HNCA' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RRM1 _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 1 142 1 GLY HA2 H 3.875 0.000 2 2 142 1 GLY CA C 43.168 0.000 1 3 143 2 SER HA H 4.501 0.006 1 4 143 2 SER HB2 H 3.880 0.000 2 5 143 2 SER HB3 H 3.852 0.000 2 6 143 2 SER C C 174.327 0.000 1 7 143 2 SER CA C 58.230 0.034 1 8 143 2 SER CB C 64.076 0.004 1 9 144 3 ALA H H 8.521 0.005 1 10 144 3 ALA HA H 4.328 0.004 1 11 144 3 ALA HB H 1.390 0.004 1 12 144 3 ALA C C 177.793 0.000 1 13 144 3 ALA CA C 52.733 0.073 1 14 144 3 ALA CB C 19.039 0.040 1 15 144 3 ALA N N 126.127 0.020 1 16 145 4 ARG H H 8.298 0.006 1 17 145 4 ARG HA H 4.279 0.005 1 18 145 4 ARG HB2 H 1.818 0.005 2 19 145 4 ARG HB3 H 1.732 0.002 2 20 145 4 ARG HG2 H 1.598 0.004 2 21 145 4 ARG HD2 H 3.158 0.007 2 22 145 4 ARG C C 176.435 0.000 1 23 145 4 ARG CA C 56.209 0.069 1 24 145 4 ARG CB C 30.643 0.042 1 25 145 4 ARG CG C 26.959 0.024 1 26 145 4 ARG CD C 43.184 0.025 1 27 145 4 ARG N N 120.010 0.024 1 28 146 5 GLU H H 8.399 0.006 1 29 146 5 GLU HA H 4.240 0.005 1 30 146 5 GLU HB2 H 2.048 0.006 2 31 146 5 GLU HB3 H 1.941 0.003 2 32 146 5 GLU HG2 H 2.257 0.003 2 33 146 5 GLU C C 176.617 0.000 1 34 146 5 GLU CA C 56.707 0.070 1 35 146 5 GLU CB C 30.008 0.036 1 36 146 5 GLU CG C 36.183 0.000 1 37 146 5 GLU N N 121.796 0.020 1 38 147 6 LEU H H 8.219 0.010 1 39 147 6 LEU HA H 4.316 0.005 1 40 147 6 LEU HB2 H 1.662 0.005 2 41 147 6 LEU HB3 H 1.581 0.005 2 42 147 6 LEU HG H 1.630 0.003 1 43 147 6 LEU HD1 H 0.897 0.004 2 44 147 6 LEU HD2 H 0.837 0.004 2 45 147 6 LEU C C 177.156 0.000 1 46 147 6 LEU CA C 55.213 0.067 1 47 147 6 LEU CB C 42.229 0.024 1 48 147 6 LEU CG C 26.977 0.017 1 49 147 6 LEU CD1 C 24.878 0.027 2 50 147 6 LEU CD2 C 23.277 0.034 2 51 147 6 LEU N N 122.268 0.042 1 52 148 7 ASP H H 8.262 0.009 1 53 148 7 ASP HA H 4.631 0.008 1 54 148 7 ASP HB2 H 2.747 0.003 2 55 148 7 ASP HB3 H 2.674 0.004 2 56 148 7 ASP C C 176.572 0.000 1 57 148 7 ASP CA C 54.369 0.087 1 58 148 7 ASP CB C 41.162 0.034 1 59 148 7 ASP N N 120.880 0.017 1 60 149 8 SER H H 8.301 0.007 1 61 149 8 SER HA H 4.478 0.004 1 62 149 8 SER HB2 H 3.929 0.008 2 63 149 8 SER HB3 H 3.860 0.008 2 64 149 8 SER C C 174.960 0.000 1 65 149 8 SER CA C 58.794 0.085 1 66 149 8 SER CB C 63.605 0.068 1 67 149 8 SER N N 116.535 0.014 1 68 150 9 THR H H 8.226 0.004 1 69 150 9 THR HA H 4.288 0.005 1 70 150 9 THR HB H 4.188 0.007 1 71 150 9 THR HG2 H 1.135 0.005 1 72 150 9 THR C C 174.560 0.000 1 73 150 9 THR CA C 62.479 0.056 1 74 150 9 THR CB C 69.582 0.024 1 75 150 9 THR CG2 C 21.604 0.006 1 76 150 9 THR N N 115.401 0.017 1 77 151 10 TYR H H 8.087 0.006 1 78 151 10 TYR HA H 4.495 0.005 1 79 151 10 TYR HB2 H 3.024 0.005 2 80 151 10 TYR HB3 H 2.992 0.004 2 81 151 10 TYR HD1 H 7.093 0.006 3 82 151 10 TYR HD2 H 7.093 0.006 3 83 151 10 TYR HE1 H 6.799 0.006 3 84 151 10 TYR HE2 H 6.799 0.006 3 85 151 10 TYR C C 175.600 0.000 1 86 151 10 TYR CA C 58.422 0.074 1 87 151 10 TYR CB C 38.691 0.017 1 88 151 10 TYR CD1 C 133.169 0.000 3 89 151 10 TYR CD2 C 133.169 0.000 3 90 151 10 TYR CE1 C 118.189 0.000 3 91 151 10 TYR CE2 C 118.189 0.000 3 92 151 10 TYR N N 122.283 0.023 1 93 152 11 GLU H H 8.140 0.008 1 94 152 11 GLU HA H 4.195 0.006 1 95 152 11 GLU HB2 H 1.965 0.005 2 96 152 11 GLU HB3 H 1.879 0.007 2 97 152 11 GLU HG2 H 2.186 0.008 2 98 152 11 GLU C C 175.991 0.000 1 99 152 11 GLU CA C 56.443 0.016 1 100 152 11 GLU CB C 30.559 0.013 1 101 152 11 GLU CG C 36.256 0.034 1 102 152 11 GLU N N 122.693 0.031 1 103 153 12 GLU H H 8.280 0.008 1 104 153 12 GLU HA H 4.184 0.004 1 105 153 12 GLU HB2 H 2.018 0.003 2 106 153 12 GLU HB3 H 1.956 0.003 2 107 153 12 GLU HG2 H 2.270 0.004 2 108 153 12 GLU HG3 H 2.230 0.001 2 109 153 12 GLU C C 176.501 0.000 1 110 153 12 GLU CA C 56.672 0.038 1 111 153 12 GLU CB C 30.187 0.006 1 112 153 12 GLU CG C 36.183 0.005 1 113 153 12 GLU N N 122.225 0.045 1 114 154 13 LYS H H 8.311 0.009 1 115 154 13 LYS HA H 4.298 0.006 1 116 154 13 LYS HB2 H 1.814 0.007 2 117 154 13 LYS HB3 H 1.733 0.006 2 118 154 13 LYS HG2 H 1.423 0.003 2 119 154 13 LYS HG3 H 1.359 0.003 2 120 154 13 LYS HD2 H 1.636 0.002 2 121 154 13 LYS HE2 H 2.948 0.003 2 122 154 13 LYS C C 176.541 0.000 1 123 154 13 LYS CA C 56.317 0.065 1 124 154 13 LYS CB C 32.681 0.059 1 125 154 13 LYS CG C 24.730 0.001 1 126 154 13 LYS CD C 28.859 0.000 1 127 154 13 LYS CE C 41.892 0.020 1 128 154 13 LYS N N 122.537 0.078 1 129 155 14 VAL H H 8.032 0.012 1 130 155 14 VAL HA H 4.062 0.006 1 131 155 14 VAL HB H 1.999 0.007 1 132 155 14 VAL HG1 H 0.869 0.006 2 133 155 14 VAL HG2 H 0.855 0.004 2 134 155 14 VAL C C 175.756 0.000 1 135 155 14 VAL CA C 62.132 0.096 1 136 155 14 VAL CB C 32.845 0.034 1 137 155 14 VAL CG1 C 20.535 0.000 2 138 155 14 VAL CG2 C 20.865 0.000 2 139 155 14 VAL N N 120.637 0.140 1 140 156 15 ASN H H 8.477 0.008 1 141 156 15 ASN HA H 4.679 0.006 1 142 156 15 ASN HB2 H 2.776 0.007 2 143 156 15 ASN HB3 H 2.685 0.005 2 144 156 15 ASN HD21 H 6.878 0.004 1 145 156 15 ASN HD22 H 7.583 0.006 1 146 156 15 ASN C C 174.685 0.000 1 147 156 15 ASN CA C 53.049 0.079 1 148 156 15 ASN CB C 38.609 0.054 1 149 156 15 ASN N N 122.651 0.030 1 150 156 15 ASN ND2 N 112.883 0.021 1 151 157 16 ARG H H 8.023 0.006 1 152 157 16 ARG HA H 4.212 0.007 1 153 157 16 ARG HB2 H 1.447 0.006 2 154 157 16 ARG HG2 H 1.330 0.004 2 155 157 16 ARG HG3 H 1.242 0.002 2 156 157 16 ARG HD2 H 3.013 0.006 2 157 157 16 ARG C C 174.940 0.000 1 158 157 16 ARG CA C 55.596 0.072 1 159 157 16 ARG CB C 31.312 0.048 1 160 157 16 ARG CG C 26.812 0.000 1 161 157 16 ARG CD C 43.115 0.040 1 162 157 16 ARG N N 121.783 0.039 1 163 158 17 ASN H H 8.405 0.007 1 164 158 17 ASN HA H 4.675 0.008 1 165 158 17 ASN HB2 H 2.881 0.004 2 166 158 17 ASN HB3 H 2.583 0.012 2 167 158 17 ASN HD21 H 6.836 0.004 1 168 158 17 ASN HD22 H 7.583 0.005 1 169 158 17 ASN CA C 52.438 0.131 1 170 158 17 ASN CB C 38.000 0.130 1 171 158 17 ASN N N 120.594 0.052 1 172 158 17 ASN ND2 N 112.392 0.030 1 173 159 18 TYR H H 7.781 0.006 1 174 159 18 TYR HB2 H 3.171 0.003 2 175 159 18 TYR HB3 H 2.760 0.001 2 176 159 18 TYR HD1 H 6.962 0.007 3 177 159 18 TYR HD2 H 6.962 0.007 3 178 159 18 TYR HE1 H 6.681 0.001 3 179 159 18 TYR HE2 H 6.681 0.001 3 180 159 18 TYR CA C 57.472 0.000 1 181 159 18 TYR N N 113.919 0.075 1 182 161 20 ASN HD21 H 6.504 0.000 1 183 161 20 ASN HD22 H 7.372 0.000 1 184 161 20 ASN ND2 N 109.095 0.005 1 185 162 21 SER HA H 5.914 0.003 1 186 162 21 SER HB2 H 3.878 0.006 2 187 162 21 SER HB3 H 3.604 0.006 2 188 162 21 SER C C 173.659 0.000 1 189 162 21 SER CA C 57.360 0.095 1 190 162 21 SER CB C 65.974 0.071 1 191 163 22 ILE H H 8.975 0.008 1 192 163 22 ILE HA H 5.049 0.006 1 193 163 22 ILE HB H 1.800 0.003 1 194 163 22 ILE HG12 H 1.150 0.004 2 195 163 22 ILE HG13 H 0.984 0.003 2 196 163 22 ILE HG2 H 0.979 0.003 1 197 163 22 ILE HD1 H -0.021 0.005 1 198 163 22 ILE C C 173.998 0.000 1 199 163 22 ILE CA C 59.035 0.067 1 200 163 22 ILE CB C 40.642 0.096 1 201 163 22 ILE CG1 C 25.987 0.005 1 202 163 22 ILE CG2 C 20.756 0.000 1 203 163 22 ILE CD1 C 13.564 0.000 1 204 163 22 ILE N N 113.537 0.042 1 205 164 23 PHE H H 9.243 0.012 1 206 164 23 PHE HA H 4.933 0.004 1 207 164 23 PHE HB2 H 2.822 0.002 2 208 164 23 PHE HD1 H 7.085 0.004 3 209 164 23 PHE HD2 H 7.085 0.004 3 210 164 23 PHE HE1 H 7.285 0.007 3 211 164 23 PHE HE2 H 7.285 0.007 3 212 164 23 PHE HZ H 7.472 0.002 1 213 164 23 PHE C C 173.607 0.000 1 214 164 23 PHE CA C 56.523 0.076 1 215 164 23 PHE CB C 42.209 0.107 1 216 164 23 PHE CD1 C 133.334 0.000 3 217 164 23 PHE CD2 C 133.334 0.000 3 218 164 23 PHE CE1 C 129.610 0.000 3 219 164 23 PHE CE2 C 129.610 0.000 3 220 164 23 PHE CZ C 131.098 0.000 1 221 164 23 PHE N N 123.425 0.090 1 222 165 24 VAL H H 8.579 0.024 1 223 165 24 VAL HA H 5.045 0.009 1 224 165 24 VAL HB H 1.561 0.005 1 225 165 24 VAL HG1 H 0.858 0.003 2 226 165 24 VAL HG2 H 0.617 0.003 2 227 165 24 VAL CA C 59.252 0.075 1 228 165 24 VAL CB C 34.104 0.000 1 229 165 24 VAL CG1 C 22.228 0.000 2 230 165 24 VAL CG2 C 21.471 0.000 2 231 165 24 VAL N N 125.968 0.050 1 232 167 26 ASN HA H 4.417 0.018 1 233 167 26 ASN HB2 H 3.684 0.007 2 234 167 26 ASN HD21 H 8.222 0.005 1 235 167 26 ASN HD22 H 6.897 0.006 1 236 167 26 ASN C C 175.016 0.000 1 237 167 26 ASN CA C 53.515 0.068 1 238 167 26 ASN CB C 37.868 0.088 1 239 167 26 ASN ND2 N 111.155 0.005 1 240 168 27 LEU H H 7.656 0.011 1 241 168 27 LEU HA H 4.268 0.009 1 242 168 27 LEU HB2 H 1.712 0.007 2 243 168 27 LEU HB3 H 0.993 0.009 2 244 168 27 LEU HG H 1.273 0.006 1 245 168 27 LEU HD1 H 0.730 0.005 2 246 168 27 LEU HD2 H 0.562 0.004 2 247 168 27 LEU CA C 52.958 0.063 1 248 168 27 LEU CB C 43.094 0.084 1 249 168 27 LEU CG C 26.982 0.038 1 250 168 27 LEU CD1 C 22.526 0.061 2 251 168 27 LEU CD2 C 26.273 0.016 2 252 168 27 LEU N N 113.899 0.033 1 253 169 28 THR HA H 3.961 0.010 1 254 169 28 THR HB H 4.317 0.007 1 255 169 28 THR HG2 H 1.226 0.004 1 256 169 28 THR CA C 60.918 0.026 1 257 169 28 THR CB C 69.187 0.023 1 258 169 28 THR CG2 C 22.898 0.025 1 259 170 29 TYR H H 8.350 0.003 1 260 170 29 TYR CA C 57.571 0.042 1 261 170 29 TYR N N 120.291 0.071 1 262 171 30 ASP H H 7.581 0.002 1 263 171 30 ASP HA H 4.665 0.004 1 264 171 30 ASP HB2 H 2.623 0.006 2 265 171 30 ASP HB3 H 2.566 0.002 2 266 171 30 ASP C C 176.165 0.000 1 267 171 30 ASP CA C 53.828 1.740 1 268 171 30 ASP CB C 40.825 0.005 1 269 171 30 ASP N N 114.303 0.049 1 270 172 31 SER H H 7.221 0.012 1 271 172 31 SER HA H 4.380 0.006 1 272 172 31 SER HB2 H 4.177 0.004 2 273 172 31 SER HB3 H 3.782 0.009 2 274 172 31 SER C C 175.420 0.000 1 275 172 31 SER CA C 58.924 0.180 1 276 172 31 SER CB C 64.675 0.103 1 277 172 31 SER N N 116.157 0.046 1 278 173 32 THR H H 9.254 0.005 1 279 173 32 THR HA H 5.038 0.004 1 280 173 32 THR HB H 4.798 0.005 1 281 173 32 THR HG2 H 1.353 0.007 1 282 173 32 THR CA C 59.237 0.006 1 283 173 32 THR CB C 70.154 0.000 1 284 173 32 THR CG2 C 21.472 0.000 1 285 173 32 THR N N 113.964 0.040 1 286 174 33 PRO HA H 3.965 0.004 1 287 174 33 PRO HB2 H 2.379 0.009 2 288 174 33 PRO HB3 H 1.962 0.003 2 289 174 33 PRO HG2 H 2.402 0.006 2 290 174 33 PRO HG3 H 1.922 0.007 2 291 174 33 PRO HD2 H 4.048 0.005 2 292 174 33 PRO HD3 H 3.818 0.004 2 293 174 33 PRO C C 178.990 0.000 1 294 174 33 PRO CA C 65.827 0.017 1 295 174 33 PRO CB C 31.547 0.015 1 296 174 33 PRO CG C 29.034 0.002 1 297 174 33 PRO CD C 50.888 0.002 1 298 175 34 GLU H H 8.692 0.006 1 299 175 34 GLU HA H 4.016 0.008 1 300 175 34 GLU HB2 H 2.132 0.005 2 301 175 34 GLU HB3 H 1.967 0.006 2 302 175 34 GLU HG2 H 2.512 0.008 2 303 175 34 GLU HG3 H 2.263 0.006 2 304 175 34 GLU C C 178.932 0.000 1 305 175 34 GLU CA C 60.933 0.061 1 306 175 34 GLU CB C 28.356 0.027 1 307 175 34 GLU CG C 37.490 0.056 1 308 175 34 GLU N N 119.405 0.016 1 309 176 35 ASP H H 7.939 0.007 1 310 176 35 ASP HA H 4.492 0.007 1 311 176 35 ASP HB2 H 3.132 0.005 2 312 176 35 ASP HB3 H 2.856 0.003 2 313 176 35 ASP C C 179.823 0.000 1 314 176 35 ASP CA C 57.793 0.037 1 315 176 35 ASP CB C 41.541 0.023 1 316 176 35 ASP N N 120.845 0.015 1 317 177 36 LEU H H 7.603 0.004 1 318 177 36 LEU HA H 4.059 0.006 1 319 177 36 LEU HB2 H 1.966 0.004 2 320 177 36 LEU HB3 H 1.366 0.005 2 321 177 36 LEU HG H 1.759 0.005 1 322 177 36 LEU HD1 H 0.742 0.005 2 323 177 36 LEU HD2 H 0.699 0.006 2 324 177 36 LEU C C 178.793 0.000 1 325 177 36 LEU CA C 57.995 0.075 1 326 177 36 LEU CB C 42.415 0.023 1 327 177 36 LEU CG C 27.309 0.036 1 328 177 36 LEU CD1 C 23.409 0.053 2 329 177 36 LEU CD2 C 25.376 0.047 2 330 177 36 LEU N N 118.240 0.038 1 331 178 37 THR H H 8.617 0.005 1 332 178 37 THR HA H 3.686 0.005 1 333 178 37 THR HB H 4.291 0.007 1 334 178 37 THR HG2 H 1.131 0.006 1 335 178 37 THR C C 176.966 0.000 1 336 178 37 THR CA C 67.701 0.096 1 337 178 37 THR CB C 68.226 0.068 1 338 178 37 THR CG2 C 21.046 0.000 1 339 178 37 THR N N 116.861 0.022 1 340 179 38 GLU H H 8.356 0.005 1 341 179 38 GLU HA H 4.015 0.006 1 342 179 38 GLU HB2 H 2.182 0.014 2 343 179 38 GLU HG2 H 2.357 0.008 2 344 179 38 GLU C C 178.447 0.000 1 345 179 38 GLU CA C 59.742 0.027 1 346 179 38 GLU CB C 29.412 0.036 1 347 179 38 GLU CG C 35.808 0.013 1 348 179 38 GLU N N 123.029 0.019 1 349 180 39 PHE H H 7.705 0.006 1 350 180 39 PHE HA H 4.255 0.006 1 351 180 39 PHE HB2 H 3.099 0.005 2 352 180 39 PHE HB3 H 2.327 0.007 2 353 180 39 PHE HD1 H 5.932 0.006 3 354 180 39 PHE HD2 H 5.932 0.006 3 355 180 39 PHE HE1 H 6.414 0.005 3 356 180 39 PHE HE2 H 6.414 0.005 3 357 180 39 PHE HZ H 6.593 0.004 1 358 180 39 PHE C C 178.367 0.000 1 359 180 39 PHE CA C 61.118 0.074 1 360 180 39 PHE CB C 40.514 0.054 1 361 180 39 PHE CD1 C 130.199 0.000 3 362 180 39 PHE CD2 C 130.199 0.000 3 363 180 39 PHE CE1 C 131.510 0.000 3 364 180 39 PHE CE2 C 131.510 0.000 3 365 180 39 PHE CZ C 128.992 0.000 1 366 180 39 PHE N N 118.665 0.066 1 367 181 40 PHE H H 8.564 0.004 1 368 181 40 PHE HA H 4.092 0.006 1 369 181 40 PHE HB2 H 3.358 0.007 2 370 181 40 PHE HB3 H 2.844 0.004 2 371 181 40 PHE HD1 H 7.465 0.002 3 372 181 40 PHE HD2 H 7.465 0.002 3 373 181 40 PHE HE1 H 6.997 0.003 3 374 181 40 PHE HE2 H 6.997 0.003 3 375 181 40 PHE HZ H 6.913 0.004 1 376 181 40 PHE C C 177.234 0.000 1 377 181 40 PHE CA C 62.747 0.066 1 378 181 40 PHE CB C 38.034 0.022 1 379 181 40 PHE CD1 C 132.392 0.000 3 380 181 40 PHE CD2 C 132.392 0.000 3 381 181 40 PHE CE1 C 132.412 0.000 3 382 181 40 PHE CE2 C 132.412 0.000 3 383 181 40 PHE CZ C 129.490 0.000 1 384 181 40 PHE N N 113.185 0.024 1 385 182 41 SER H H 8.077 0.006 1 386 182 41 SER HA H 5.255 0.004 1 387 182 41 SER HB2 H 4.062 0.003 2 388 182 41 SER C C 174.694 0.000 1 389 182 41 SER CA C 61.462 0.054 1 390 182 41 SER CB C 63.172 0.063 1 391 182 41 SER N N 117.147 0.035 1 392 183 42 GLN H H 7.163 0.005 1 393 183 42 GLN HA H 4.062 0.014 1 394 183 42 GLN HB2 H 2.127 0.001 2 395 183 42 GLN HB3 H 1.949 0.002 2 396 183 42 GLN HG2 H 2.493 0.003 2 397 183 42 GLN HG3 H 2.176 0.003 2 398 183 42 GLN HE21 H 6.180 0.007 1 399 183 42 GLN HE22 H 7.226 0.006 1 400 183 42 GLN C C 177.453 0.000 1 401 183 42 GLN CA C 58.019 0.010 1 402 183 42 GLN CB C 29.984 0.021 1 403 183 42 GLN CG C 35.042 0.048 1 404 183 42 GLN N N 117.568 0.025 1 405 183 42 GLN NE2 N 111.342 0.031 1 406 184 43 ILE H H 7.761 0.005 1 407 184 43 ILE HA H 4.021 0.005 1 408 184 43 ILE HB H 2.402 0.005 1 409 184 43 ILE HG12 H 1.578 0.003 2 410 184 43 ILE HG13 H 1.342 0.004 2 411 184 43 ILE HG2 H 0.562 0.007 1 412 184 43 ILE HD1 H 0.537 0.004 1 413 184 43 ILE C C 175.303 0.000 1 414 184 43 ILE CA C 60.093 0.079 1 415 184 43 ILE CB C 37.043 0.039 1 416 184 43 ILE CG1 C 27.284 0.002 1 417 184 43 ILE CG2 C 17.657 0.028 1 418 184 43 ILE CD1 C 10.153 0.034 1 419 184 43 ILE N N 117.195 0.033 1 420 185 44 GLY H H 7.329 0.005 1 421 185 44 GLY HA2 H 3.958 0.005 2 422 185 44 GLY C C 170.411 0.000 1 423 185 44 GLY CA C 44.473 0.088 1 424 185 44 GLY N N 105.572 0.023 1 425 186 45 LYS H H 8.296 0.008 1 426 186 45 LYS HA H 4.191 0.005 1 427 186 45 LYS HB2 H 1.833 0.007 2 428 186 45 LYS HG2 H 1.358 0.008 2 429 186 45 LYS HG3 H 1.288 0.006 2 430 186 45 LYS HD2 H 1.720 0.005 2 431 186 45 LYS HD3 H 1.659 0.006 2 432 186 45 LYS HE2 H 2.953 0.008 2 433 186 45 LYS C C 176.635 0.000 1 434 186 45 LYS CA C 57.459 0.017 1 435 186 45 LYS CB C 32.474 0.037 1 436 186 45 LYS CG C 24.728 0.005 1 437 186 45 LYS CD C 28.840 0.000 1 438 186 45 LYS CE C 41.973 0.000 1 439 186 45 LYS N N 117.731 0.015 1 440 187 46 VAL H H 8.725 0.007 1 441 187 46 VAL HA H 4.080 0.003 1 442 187 46 VAL HB H 1.874 0.005 1 443 187 46 VAL HG1 H 0.861 0.005 2 444 187 46 VAL HG2 H 0.643 0.005 2 445 187 46 VAL C C 176.724 0.000 1 446 187 46 VAL CA C 61.686 0.066 1 447 187 46 VAL CB C 33.542 0.054 1 448 187 46 VAL CG1 C 21.586 0.107 2 449 187 46 VAL CG2 C 22.294 0.029 2 450 187 46 VAL N N 127.649 0.032 1 451 188 47 VAL H H 9.224 0.007 1 452 188 47 VAL HA H 3.724 0.006 1 453 188 47 VAL HB H 1.629 0.002 1 454 188 47 VAL HG1 H 0.779 0.004 2 455 188 47 VAL HG2 H 0.768 0.004 2 456 188 47 VAL C C 176.170 0.000 1 457 188 47 VAL CA C 64.359 0.071 1 458 188 47 VAL CB C 32.817 0.018 1 459 188 47 VAL CG1 C 20.883 0.030 2 460 188 47 VAL CG2 C 22.145 0.063 2 461 188 47 VAL N N 128.482 0.042 1 462 189 48 ARG H H 7.221 0.005 1 463 189 48 ARG HA H 4.453 0.006 1 464 189 48 ARG HB2 H 1.829 0.004 2 465 189 48 ARG HB3 H 1.721 0.005 2 466 189 48 ARG HG2 H 1.453 0.005 2 467 189 48 ARG HG3 H 1.282 0.005 2 468 189 48 ARG HD2 H 3.065 0.008 2 469 189 48 ARG C C 172.118 0.000 1 470 189 48 ARG CA C 55.276 0.068 1 471 189 48 ARG CB C 32.400 0.026 1 472 189 48 ARG CG C 26.161 0.051 1 473 189 48 ARG CD C 43.161 0.099 1 474 189 48 ARG N N 114.691 0.079 1 475 190 49 ALA H H 8.126 0.007 1 476 190 49 ALA HA H 5.090 0.004 1 477 190 49 ALA HB H 1.275 0.004 1 478 190 49 ALA C C 174.812 0.000 1 479 190 49 ALA CA C 50.800 0.082 1 480 190 49 ALA CB C 23.453 0.011 1 481 190 49 ALA N N 123.740 0.025 1 482 191 50 ASP H H 8.810 0.006 1 483 191 50 ASP HA H 4.951 0.004 1 484 191 50 ASP HB2 H 2.357 0.006 2 485 191 50 ASP HB3 H 2.280 0.004 2 486 191 50 ASP C C 174.117 0.000 1 487 191 50 ASP CA C 53.379 0.046 1 488 191 50 ASP CB C 45.467 0.007 1 489 191 50 ASP N N 117.983 0.060 1 490 192 51 ILE H H 8.420 0.008 1 491 192 51 ILE HA H 4.363 0.011 1 492 192 51 ILE HB H 1.687 0.006 1 493 192 51 ILE HG12 H 1.263 0.004 2 494 192 51 ILE HG13 H 1.183 0.003 2 495 192 51 ILE HG2 H 0.252 0.012 1 496 192 51 ILE HD1 H 0.457 0.004 1 497 192 51 ILE C C 176.289 0.000 1 498 192 51 ILE CA C 57.758 0.096 1 499 192 51 ILE CB C 37.752 0.000 1 500 192 51 ILE CG1 C 26.191 0.000 1 501 192 51 ILE CG2 C 15.102 0.000 1 502 192 51 ILE CD1 C 10.106 0.000 1 503 192 51 ILE N N 119.482 0.024 1 504 193 52 ILE H H 8.395 0.005 1 505 193 52 ILE HA H 4.103 0.003 1 506 193 52 ILE HB H 1.586 0.002 1 507 193 52 ILE HG12 H 1.397 0.007 2 508 193 52 ILE HG13 H 1.061 0.003 2 509 193 52 ILE HG2 H 0.859 0.000 1 510 193 52 ILE HD1 H 0.808 0.005 1 511 193 52 ILE CA C 61.236 0.045 1 512 193 52 ILE CB C 37.317 0.000 1 513 193 52 ILE CG1 C 27.988 0.034 1 514 193 52 ILE CG2 C 17.415 0.000 1 515 193 52 ILE CD1 C 12.696 0.000 1 516 193 52 ILE N N 128.031 0.074 1 517 194 53 THR H H 8.088 0.001 1 518 194 53 THR HA H 5.051 0.006 1 519 194 53 THR HB H 3.730 0.001 1 520 194 53 THR HG2 H 0.936 0.010 1 521 194 53 THR CA C 59.175 0.144 1 522 194 53 THR CB C 71.949 0.023 1 523 194 53 THR CG2 C 23.585 0.010 1 524 194 53 THR N N 117.495 0.001 1 525 196 55 ARG HA H 3.921 0.009 1 526 196 55 ARG HB2 H 1.959 0.000 2 527 196 55 ARG HB3 H 1.855 0.000 2 528 196 55 ARG HG2 H 1.625 0.000 2 529 196 55 ARG HG3 H 1.581 0.005 2 530 196 55 ARG HD2 H 3.163 0.000 2 531 196 55 ARG CA C 56.997 0.058 1 532 196 55 ARG CB C 30.689 0.004 1 533 196 55 ARG CG C 27.583 0.006 1 534 196 55 ARG CD C 43.079 0.000 1 535 197 56 GLY H H 8.647 0.011 1 536 197 56 GLY HA2 H 4.081 0.008 2 537 197 56 GLY HA3 H 3.563 0.005 2 538 197 56 GLY CA C 45.040 0.074 1 539 197 56 GLY N N 103.986 0.055 1 540 198 57 HIS H H 8.028 0.008 1 541 198 57 HIS HA H 4.805 0.018 1 542 198 57 HIS HB2 H 3.165 0.000 2 543 198 57 HIS HB3 H 3.093 0.000 2 544 198 57 HIS HD2 H 7.129 0.005 1 545 198 57 HIS HE1 H 8.182 0.006 1 546 198 57 HIS CA C 54.562 0.134 1 547 198 57 HIS CB C 30.115 0.064 1 548 198 57 HIS CD2 C 120.212 0.000 1 549 198 57 HIS CE1 C 136.729 0.000 1 550 198 57 HIS N N 118.778 0.044 1 551 199 58 HIS HA H 4.110 0.000 1 552 199 58 HIS HB2 H 3.145 0.001 2 553 199 58 HIS HD2 H 7.065 0.004 1 554 199 58 HIS CA C 57.666 0.000 1 555 199 58 HIS CB C 32.477 0.000 1 556 199 58 HIS CD2 C 119.640 0.000 1 557 201 60 GLY HA2 H 3.982 0.003 2 558 201 60 GLY HA3 H 3.597 0.005 2 559 201 60 GLY C C 173.435 0.000 1 560 201 60 GLY CA C 46.908 0.033 1 561 202 61 MET H H 7.381 0.009 1 562 202 61 MET HA H 5.253 0.011 1 563 202 61 MET HB2 H 2.207 0.007 2 564 202 61 MET HB3 H 1.748 0.005 2 565 202 61 MET HG2 H 2.618 0.006 2 566 202 61 MET HE H 2.266 0.006 1 567 202 61 MET C C 174.086 0.000 1 568 202 61 MET CA C 53.424 0.090 1 569 202 61 MET CB C 37.414 0.042 1 570 202 61 MET CG C 32.000 0.017 1 571 202 61 MET CE C 17.837 0.000 1 572 202 61 MET N N 114.795 0.118 1 573 203 62 GLY H H 8.930 0.008 1 574 203 62 GLY HA2 H 4.499 0.009 2 575 203 62 GLY HA3 H 3.725 0.006 2 576 203 62 GLY C C 169.939 0.000 1 577 203 62 GLY CA C 45.516 0.070 1 578 203 62 GLY N N 108.519 0.053 1 579 204 63 THR H H 8.878 0.008 1 580 204 63 THR HA H 5.363 0.004 1 581 204 63 THR HB H 4.021 0.006 1 582 204 63 THR HG2 H 1.064 0.005 1 583 204 63 THR C C 173.412 0.000 1 584 204 63 THR CA C 59.086 0.084 1 585 204 63 THR CB C 72.233 0.024 1 586 204 63 THR CG2 C 21.619 0.000 1 587 204 63 THR N N 109.307 0.090 1 588 205 64 VAL H H 8.039 0.010 1 589 205 64 VAL HA H 4.198 0.004 1 590 205 64 VAL HB H 1.140 0.005 1 591 205 64 VAL HG1 H 0.455 0.005 2 592 205 64 VAL HG2 H 0.077 0.004 2 593 205 64 VAL C C 172.536 0.000 1 594 205 64 VAL CA C 61.308 0.082 1 595 205 64 VAL CB C 34.756 0.044 1 596 205 64 VAL CG1 C 21.929 0.069 2 597 205 64 VAL CG2 C 21.825 0.000 2 598 205 64 VAL N N 119.920 0.077 1 599 206 65 GLU H H 8.622 0.005 1 600 206 65 GLU HA H 4.731 0.001 1 601 206 65 GLU HB2 H 1.832 0.005 2 602 206 65 GLU HB3 H 1.644 0.013 2 603 206 65 GLU HG2 H 2.343 0.005 2 604 206 65 GLU HG3 H 2.158 0.006 2 605 206 65 GLU C C 175.324 0.000 1 606 206 65 GLU CA C 54.943 0.022 1 607 206 65 GLU CB C 32.595 0.045 1 608 206 65 GLU CG C 35.664 0.014 1 609 206 65 GLU N N 127.799 0.066 1 610 207 66 PHE H H 9.010 0.007 1 611 207 66 PHE HA H 5.411 0.004 1 612 207 66 PHE HB2 H 3.923 0.005 2 613 207 66 PHE HB3 H 3.062 0.007 2 614 207 66 PHE HD1 H 7.173 0.002 3 615 207 66 PHE HD2 H 7.173 0.002 3 616 207 66 PHE HE1 H 7.010 0.003 3 617 207 66 PHE HE2 H 7.010 0.003 3 618 207 66 PHE HZ H 6.950 0.003 1 619 207 66 PHE C C 175.340 0.000 1 620 207 66 PHE CA C 57.473 0.057 1 621 207 66 PHE CB C 41.255 0.011 1 622 207 66 PHE CD1 C 130.800 0.000 3 623 207 66 PHE CD2 C 130.800 0.000 3 624 207 66 PHE CE1 C 132.730 0.000 3 625 207 66 PHE CE2 C 132.730 0.000 3 626 207 66 PHE CZ C 127.817 0.000 1 627 207 66 PHE N N 125.872 0.040 1 628 208 67 THR H H 9.736 0.007 1 629 208 67 THR HA H 4.275 0.007 1 630 208 67 THR HB H 4.461 0.008 1 631 208 67 THR HG2 H 1.233 0.006 1 632 208 67 THR C C 174.237 0.000 1 633 208 67 THR CA C 63.173 0.072 1 634 208 67 THR CB C 70.987 0.019 1 635 208 67 THR CG2 C 22.303 0.026 1 636 208 67 THR N N 109.186 0.020 1 637 209 68 ASN H H 7.654 0.005 1 638 209 68 ASN HA H 4.836 0.008 1 639 209 68 ASN HB2 H 2.973 0.004 2 640 209 68 ASN HB3 H 2.892 0.009 2 641 209 68 ASN HD21 H 6.698 0.002 1 642 209 68 ASN HD22 H 7.101 0.003 1 643 209 68 ASN C C 174.245 0.000 1 644 209 68 ASN CA C 52.944 0.022 1 645 209 68 ASN CB C 41.333 0.021 1 646 209 68 ASN N N 114.673 0.037 1 647 209 68 ASN ND2 N 115.246 0.001 1 648 210 69 SER H H 8.607 0.005 1 649 210 69 SER HA H 4.286 0.002 1 650 210 69 SER HB2 H 4.114 0.007 2 651 210 69 SER HB3 H 3.924 0.008 2 652 210 69 SER C C 176.809 0.000 1 653 210 69 SER CA C 60.490 0.028 1 654 210 69 SER CB C 63.283 0.005 1 655 210 69 SER N N 113.247 0.032 1 656 211 70 ASP H H 8.430 0.005 1 657 211 70 ASP HA H 4.487 0.005 1 658 211 70 ASP HB2 H 2.716 0.002 2 659 211 70 ASP HB3 H 2.608 0.006 2 660 211 70 ASP C C 178.971 0.000 1 661 211 70 ASP CA C 57.524 0.005 1 662 211 70 ASP CB C 40.017 0.009 1 663 211 70 ASP N N 127.074 0.035 1 664 212 71 ASP H H 8.048 0.006 1 665 212 71 ASP HA H 4.016 0.007 1 666 212 71 ASP HB2 H 2.071 0.006 2 667 212 71 ASP HB3 H 1.414 0.011 2 668 212 71 ASP C C 176.930 0.000 1 669 212 71 ASP CA C 57.047 0.062 1 670 212 71 ASP CB C 39.207 0.021 1 671 212 71 ASP N N 121.159 0.026 1 672 213 72 VAL H H 6.408 0.010 1 673 213 72 VAL HA H 3.256 0.005 1 674 213 72 VAL HB H 2.405 0.006 1 675 213 72 VAL HG1 H 1.152 0.005 2 676 213 72 VAL HG2 H 0.958 0.005 2 677 213 72 VAL C C 176.598 0.000 1 678 213 72 VAL CA C 66.634 0.071 1 679 213 72 VAL CB C 31.517 0.047 1 680 213 72 VAL CG1 C 23.849 0.040 2 681 213 72 VAL CG2 C 20.511 0.067 2 682 213 72 VAL N N 118.979 0.032 1 683 214 73 ASP H H 7.252 0.007 1 684 214 73 ASP HA H 4.322 0.007 1 685 214 73 ASP HB2 H 2.818 0.005 2 686 214 73 ASP HB3 H 2.721 0.004 2 687 214 73 ASP C C 179.051 0.000 1 688 214 73 ASP CA C 57.621 0.069 1 689 214 73 ASP CB C 41.161 0.033 1 690 214 73 ASP N N 117.618 0.024 1 691 215 74 ARG H H 8.050 0.006 1 692 215 74 ARG HA H 3.874 0.005 1 693 215 74 ARG HB2 H 1.728 0.003 2 694 215 74 ARG HG2 H 1.829 0.002 2 695 215 74 ARG HG3 H 1.532 0.004 2 696 215 74 ARG HD2 H 3.224 0.009 2 697 215 74 ARG HD3 H 3.184 0.005 2 698 215 74 ARG C C 178.080 0.000 1 699 215 74 ARG CA C 59.778 0.086 1 700 215 74 ARG CB C 30.535 0.014 1 701 215 74 ARG CG C 28.453 0.015 1 702 215 74 ARG CD C 43.221 0.000 1 703 215 74 ARG N N 118.058 0.038 1 704 216 75 ALA H H 8.374 0.004 1 705 216 75 ALA HA H 4.028 0.006 1 706 216 75 ALA HB H 1.727 0.008 1 707 216 75 ALA C C 179.582 0.000 1 708 216 75 ALA CA C 55.679 0.051 1 709 216 75 ALA CB C 19.163 0.024 1 710 216 75 ALA N N 121.746 0.027 1 711 217 76 ILE H H 8.091 0.005 1 712 217 76 ILE HA H 3.489 0.004 1 713 217 76 ILE HB H 1.894 0.003 1 714 217 76 ILE HG12 H 1.932 0.002 2 715 217 76 ILE HG13 H 0.737 0.005 2 716 217 76 ILE HG2 H 1.027 0.003 1 717 217 76 ILE HD1 H 0.938 0.003 1 718 217 76 ILE C C 178.360 0.000 1 719 217 76 ILE CA C 65.847 0.091 1 720 217 76 ILE CB C 39.227 0.041 1 721 217 76 ILE CG1 C 29.749 0.045 1 722 217 76 ILE CG2 C 17.135 0.017 1 723 217 76 ILE CD1 C 15.549 0.004 1 724 217 76 ILE N N 118.266 0.045 1 725 218 77 ARG H H 8.051 0.007 1 726 218 77 ARG HA H 4.056 0.007 1 727 218 77 ARG HB2 H 1.890 0.002 2 728 218 77 ARG HG2 H 1.809 0.002 2 729 218 77 ARG HG3 H 1.669 0.005 2 730 218 77 ARG HD2 H 3.232 0.004 2 731 218 77 ARG HD3 H 3.154 0.003 2 732 218 77 ARG C C 178.981 0.000 1 733 218 77 ARG CA C 59.290 0.040 1 734 218 77 ARG CB C 30.460 0.000 1 735 218 77 ARG CG C 27.985 0.026 1 736 218 77 ARG CD C 43.218 0.004 1 737 218 77 ARG N N 117.035 0.041 1 738 219 78 GLN H H 8.363 0.007 1 739 219 78 GLN HA H 4.101 0.005 1 740 219 78 GLN HB2 H 1.719 0.005 2 741 219 78 GLN HB3 H 1.323 0.006 2 742 219 78 GLN HG2 H 1.913 0.005 2 743 219 78 GLN HG3 H 1.790 0.007 2 744 219 78 GLN HE21 H 6.733 0.007 1 745 219 78 GLN HE22 H 6.863 0.007 1 746 219 78 GLN C C 178.066 0.000 1 747 219 78 GLN CA C 57.782 0.035 1 748 219 78 GLN CB C 29.583 0.046 1 749 219 78 GLN CG C 33.817 0.057 1 750 219 78 GLN N N 114.358 0.039 1 751 219 78 GLN NE2 N 110.584 0.025 1 752 220 79 TYR H H 8.256 0.005 1 753 220 79 TYR HA H 5.085 0.004 1 754 220 79 TYR HB2 H 3.430 0.005 2 755 220 79 TYR HB3 H 3.257 0.004 2 756 220 79 TYR HD1 H 6.967 0.006 3 757 220 79 TYR HD2 H 6.967 0.006 3 758 220 79 TYR HE1 H 6.355 0.003 3 759 220 79 TYR HE2 H 6.355 0.003 3 760 220 79 TYR C C 176.227 0.000 1 761 220 79 TYR CA C 57.580 0.077 1 762 220 79 TYR CB C 39.516 0.038 1 763 220 79 TYR CD1 C 130.811 0.000 3 764 220 79 TYR CD2 C 130.811 0.000 3 765 220 79 TYR CE1 C 118.033 0.000 3 766 220 79 TYR CE2 C 118.033 0.000 3 767 220 79 TYR N N 113.777 0.035 1 768 221 80 ASP H H 8.092 0.008 1 769 221 80 ASP HA H 4.682 0.005 1 770 221 80 ASP HB2 H 3.278 0.005 2 771 221 80 ASP HB3 H 2.898 0.005 2 772 221 80 ASP C C 178.120 0.000 1 773 221 80 ASP CA C 58.312 0.098 1 774 221 80 ASP CB C 41.692 0.067 1 775 221 80 ASP N N 119.689 0.042 1 776 222 81 GLY H H 8.719 0.011 1 777 222 81 GLY HA2 H 4.264 0.007 2 778 222 81 GLY HA3 H 3.737 0.008 2 779 222 81 GLY C C 173.383 0.000 1 780 222 81 GLY CA C 46.114 0.064 1 781 222 81 GLY N N 118.502 0.042 1 782 223 82 ALA H H 7.985 0.007 1 783 223 82 ALA HA H 4.477 0.004 1 784 223 82 ALA HB H 1.761 0.005 1 785 223 82 ALA C C 175.418 0.000 1 786 223 82 ALA CA C 51.387 0.069 1 787 223 82 ALA CB C 20.259 0.029 1 788 223 82 ALA N N 123.071 0.028 1 789 224 83 PHE H H 8.447 0.006 1 790 224 83 PHE HA H 4.992 0.004 1 791 224 83 PHE HB2 H 2.950 0.006 2 792 224 83 PHE HB3 H 2.869 0.007 2 793 224 83 PHE HD1 H 7.064 0.006 3 794 224 83 PHE HD2 H 7.064 0.006 3 795 224 83 PHE HE1 H 7.305 0.005 3 796 224 83 PHE HE2 H 7.305 0.005 3 797 224 83 PHE C C 175.993 0.000 1 798 224 83 PHE CA C 58.217 0.041 1 799 224 83 PHE CB C 40.100 0.009 1 800 224 83 PHE CD1 C 131.481 0.000 3 801 224 83 PHE CD2 C 131.481 0.000 3 802 224 83 PHE CE1 C 131.395 0.000 3 803 224 83 PHE CE2 C 131.395 0.000 3 804 224 83 PHE N N 116.971 0.033 1 805 225 84 PHE H H 9.105 0.008 1 806 225 84 PHE HA H 4.493 0.008 1 807 225 84 PHE HB2 H 2.526 0.005 2 808 225 84 PHE HB3 H 2.286 0.007 2 809 225 84 PHE HD1 H 6.465 0.004 3 810 225 84 PHE HD2 H 6.465 0.004 3 811 225 84 PHE HE1 H 6.915 0.005 3 812 225 84 PHE HE2 H 6.915 0.005 3 813 225 84 PHE HZ H 6.738 0.003 1 814 225 84 PHE C C 174.544 0.000 1 815 225 84 PHE CA C 56.139 0.030 1 816 225 84 PHE CB C 40.938 0.009 1 817 225 84 PHE CD1 C 130.588 0.000 3 818 225 84 PHE CD2 C 130.588 0.000 3 819 225 84 PHE CE1 C 131.698 0.000 3 820 225 84 PHE CE2 C 131.698 0.000 3 821 225 84 PHE CZ C 128.200 0.000 1 822 225 84 PHE N N 125.180 0.060 1 823 226 85 MET H H 9.028 0.007 1 824 226 85 MET HA H 3.454 0.007 1 825 226 85 MET HB2 H 1.791 0.006 2 826 226 85 MET HB3 H 1.467 0.006 2 827 226 85 MET HG2 H 1.594 0.005 2 828 226 85 MET HG3 H 0.801 0.007 2 829 226 85 MET HE H 1.754 0.000 1 830 226 85 MET C C 174.537 0.000 1 831 226 85 MET CA C 57.597 0.035 1 832 226 85 MET CB C 29.459 0.014 1 833 226 85 MET CG C 31.673 0.006 1 834 226 85 MET CE C 16.765 0.000 1 835 226 85 MET N N 126.209 0.059 1 836 227 86 ASP H H 8.292 0.006 1 837 227 86 ASP HA H 4.153 0.011 1 838 227 86 ASP HB2 H 2.859 0.008 2 839 227 86 ASP HB3 H 2.742 0.005 2 840 227 86 ASP C C 174.977 0.000 1 841 227 86 ASP CA C 55.721 0.025 1 842 227 86 ASP CB C 39.977 0.012 1 843 227 86 ASP N N 109.577 0.097 1 844 228 87 ARG H H 7.610 0.006 1 845 228 87 ARG HA H 4.593 0.007 1 846 228 87 ARG HB2 H 1.842 0.007 2 847 228 87 ARG HB3 H 1.681 0.007 2 848 228 87 ARG HG2 H 1.547 0.013 2 849 228 87 ARG HG3 H 1.489 0.005 2 850 228 87 ARG HD2 H 2.993 0.004 2 851 228 87 ARG HD3 H 2.916 0.012 2 852 228 87 ARG C C 173.905 0.000 1 853 228 87 ARG CA C 54.376 0.030 1 854 228 87 ARG CB C 33.387 0.013 1 855 228 87 ARG CG C 26.445 0.003 1 856 228 87 ARG CD C 42.905 0.006 1 857 228 87 ARG N N 118.066 0.025 1 858 229 88 LYS H H 8.348 0.006 1 859 229 88 LYS HA H 4.249 0.008 1 860 229 88 LYS HB2 H 1.492 0.010 2 861 229 88 LYS HB3 H 1.285 0.009 2 862 229 88 LYS HG2 H 1.572 0.003 2 863 229 88 LYS HD2 H 0.927 0.013 2 864 229 88 LYS HD3 H 0.864 0.010 2 865 229 88 LYS HE2 H 2.946 0.009 2 866 229 88 LYS C C 177.043 0.000 1 867 229 88 LYS CA C 55.677 0.013 1 868 229 88 LYS CB C 32.146 0.032 1 869 229 88 LYS CG C 29.233 0.000 1 870 229 88 LYS CD C 24.507 0.000 1 871 229 88 LYS CE C 41.727 0.000 1 872 229 88 LYS N N 122.075 0.106 1 873 230 89 ILE H H 8.741 0.004 1 874 230 89 ILE HA H 4.786 0.000 1 875 230 89 ILE HB H 2.002 0.008 1 876 230 89 ILE HG12 H 1.662 0.006 2 877 230 89 ILE HG13 H 1.403 0.004 2 878 230 89 ILE HG2 H 0.977 0.004 1 879 230 89 ILE HD1 H 0.692 0.003 1 880 230 89 ILE CA C 61.410 0.074 1 881 230 89 ILE CB C 40.539 0.000 1 882 230 89 ILE CG1 C 24.825 0.021 1 883 230 89 ILE CG2 C 19.504 0.000 1 884 230 89 ILE CD1 C 14.513 0.000 1 885 230 89 ILE N N 123.183 0.055 1 886 231 90 PHE H H 7.569 0.018 1 887 231 90 PHE HA H 5.678 0.004 1 888 231 90 PHE HB2 H 3.246 0.007 2 889 231 90 PHE HB3 H 2.964 0.010 2 890 231 90 PHE HD1 H 7.230 0.003 3 891 231 90 PHE HD2 H 7.230 0.003 3 892 231 90 PHE HE1 H 7.330 0.006 3 893 231 90 PHE HE2 H 7.330 0.006 3 894 231 90 PHE CA C 54.470 0.000 1 895 231 90 PHE CB C 42.065 0.002 1 896 231 90 PHE N N 118.603 0.216 1 897 232 91 VAL H H 9.221 0.002 1 898 232 91 VAL HA H 5.054 0.007 1 899 232 91 VAL HB H 1.920 0.003 1 900 232 91 VAL HG1 H 1.087 0.004 2 901 232 91 VAL HG2 H 0.945 0.005 2 902 232 91 VAL C C 174.146 0.000 1 903 232 91 VAL CA C 61.131 0.084 1 904 232 91 VAL CB C 35.551 0.000 1 905 232 91 VAL CG1 C 22.643 0.000 2 906 232 91 VAL CG2 C 20.880 0.000 2 907 232 91 VAL N N 123.454 0.000 1 908 233 92 ARG H H 9.087 0.005 1 909 233 92 ARG HA H 4.889 0.002 1 910 233 92 ARG HB2 H 2.021 0.011 2 911 233 92 ARG HB3 H 1.916 0.002 2 912 233 92 ARG HG2 H 1.018 0.003 2 913 233 92 ARG HD2 H 3.269 0.003 2 914 233 92 ARG C C 174.750 0.000 1 915 233 92 ARG CA C 53.555 0.133 1 916 233 92 ARG CB C 34.467 0.020 1 917 233 92 ARG CD C 43.083 0.000 1 918 233 92 ARG N N 122.519 0.111 1 919 234 93 GLN H H 8.928 0.009 1 920 234 93 GLN HA H 4.275 0.004 1 921 234 93 GLN HB2 H 2.165 0.003 2 922 234 93 GLN HB3 H 2.111 0.005 2 923 234 93 GLN HG2 H 2.499 0.008 2 924 234 93 GLN HE21 H 6.863 0.014 1 925 234 93 GLN HE22 H 7.796 0.008 1 926 234 93 GLN C C 175.617 0.000 1 927 234 93 GLN CA C 57.371 0.067 1 928 234 93 GLN CB C 29.362 0.027 1 929 234 93 GLN CG C 33.997 0.000 1 930 234 93 GLN N N 120.888 0.071 1 931 234 93 GLN NE2 N 113.265 0.071 1 932 235 94 ASP H H 8.277 0.005 1 933 235 94 ASP HA H 4.835 0.000 1 934 235 94 ASP HB2 H 2.834 0.007 2 935 235 94 ASP HB3 H 2.156 0.006 2 936 235 94 ASP CA C 53.813 0.046 1 937 235 94 ASP CB C 41.617 0.016 1 938 235 94 ASP N N 124.925 0.052 1 939 236 95 ASN HA H 4.835 0.000 1 940 236 95 ASN HB2 H 3.136 0.001 2 941 236 95 ASN HB3 H 2.557 0.003 2 942 236 95 ASN HD21 H 6.606 0.005 1 943 236 95 ASN HD22 H 7.387 0.002 1 944 236 95 ASN CA C 52.426 0.000 1 945 236 95 ASN CB C 38.350 0.006 1 946 236 95 ASN ND2 N 111.793 0.002 1 stop_ save_