data_25244 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the RRM1 domain of the key post-transcriptional regulator HuR ; _BMRB_accession_number 25244 _BMRB_flat_file_name bmr25244.str _Entry_type original _Submission_date 2014-09-23 _Accession_date 2014-09-23 _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 Mujo Amanda . . 2 Lixa Carolina . . 3 Anobom Cristiane D. . 4 Almeida Fabio C.L. . 5 Pinheiro Anderson S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 554 "13C chemical shifts" 412 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-22 update BMRB 'update entry citation' 2015-09-04 original author 'original release' stop_ _Original_release_date 2015-09-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N and 13C resonance assignments of the RRM1 domain of the key post-transcriptional regulator HuR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25487676 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mujo Amanda . . 2 Lixa Carolina . . 3 Carneiro Letcia A.M. . 4 Anobom Cristiane D. . 5 Almeida Fabio C.L. . 6 Pinheiro Anderson . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 281 _Page_last 284 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HuR_RRM1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight 11205 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details "HuR's RRM1 domain monomer" save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HuR_RRM1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Protein involved in gene expressrion post-transcriptional regulation.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; GHMSNGYEDHMAEDCRGDIG RTNLIVNYLPQNMTQDELRS LFSSIGEVESAKLIRDKVAG HSLGYGFVNYVTAKDAERAI NTLNGLRLQSKTIKVSYARP S ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 0 HIS 3 1 MET 4 2 SER 5 3 ASN 6 4 GLY 7 5 TYR 8 6 GLU 9 7 ASP 10 8 HIS 11 9 MET 12 10 ALA 13 11 GLU 14 12 ASP 15 13 CYS 16 14 ARG 17 15 GLY 18 16 ASP 19 17 ILE 20 18 GLY 21 19 ARG 22 20 THR 23 21 ASN 24 22 LEU 25 23 ILE 26 24 VAL 27 25 ASN 28 26 TYR 29 27 LEU 30 28 PRO 31 29 GLN 32 30 ASN 33 31 MET 34 32 THR 35 33 GLN 36 34 ASP 37 35 GLU 38 36 LEU 39 37 ARG 40 38 SER 41 39 LEU 42 40 PHE 43 41 SER 44 42 SER 45 43 ILE 46 44 GLY 47 45 GLU 48 46 VAL 49 47 GLU 50 48 SER 51 49 ALA 52 50 LYS 53 51 LEU 54 52 ILE 55 53 ARG 56 54 ASP 57 55 LYS 58 56 VAL 59 57 ALA 60 58 GLY 61 59 HIS 62 60 SER 63 61 LEU 64 62 GLY 65 63 TYR 66 64 GLY 67 65 PHE 68 66 VAL 69 67 ASN 70 68 TYR 71 69 VAL 72 70 THR 73 71 ALA 74 72 LYS 75 73 ASP 76 74 ALA 77 75 GLU 78 76 ARG 79 77 ALA 80 78 ILE 81 79 ASN 82 80 THR 83 81 LEU 84 82 ASN 85 83 GLY 86 84 LEU 87 85 ARG 88 86 LEU 89 87 GLN 90 88 SER 91 89 LYS 92 90 THR 93 91 ILE 94 92 LYS 95 93 VAL 96 94 SER 97 95 TYR 98 96 ALA 99 97 ARG 100 98 PRO 101 99 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 _Details $entity 'recombinant technology' . Escherichia coli 'BL21 DE3' RP1B 'Recombinant protein expressed in fusion with a Thio6His6 expression/purification tag, followed by a TEV protease cleavage site.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address "Prof. Kurt Wuttrich's group, ETH" . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Computer-Aided Resonance Assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_(H)CC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_2 save_ save_3D_HC(C)H-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.1 . M pH 6.0 . 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 aliphatic' '2D 1H-13C HSQC aromatic' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 HIS C C 174.613 0.000 1 2 3 3 MET H H 8.516 0.002 1 3 3 3 MET HA H 4.427 0.004 1 4 3 3 MET HB2 H 1.910 0.000 2 5 3 3 MET HB3 H 1.980 0.000 2 6 3 3 MET HG2 H 2.462 0.006 2 7 3 3 MET HG3 H 2.387 0.000 2 8 3 3 MET C C 176.070 0.000 1 9 3 3 MET CA C 55.439 0.000 1 10 3 3 MET CB C 32.783 0.001 1 11 3 3 MET CG C 32.065 0.063 1 12 3 3 MET N N 122.481 0.038 1 13 4 4 SER H H 8.379 0.003 1 14 4 4 SER HA H 4.386 0.002 1 15 4 4 SER HB2 H 3.769 0.000 1 16 4 4 SER HB3 H 3.769 0.000 1 17 4 4 SER C C 174.322 0.000 1 18 4 4 SER CA C 58.378 0.000 1 19 4 4 SER CB C 63.744 0.000 1 20 4 4 SER N N 117.445 0.031 1 21 5 5 ASN H H 8.505 0.012 1 22 5 5 ASN HA H 4.626 0.004 1 23 5 5 ASN HB2 H 2.732 0.019 1 24 5 5 ASN HB3 H 2.732 0.019 1 25 5 5 ASN HD21 H 6.819 0.002 1 26 5 5 ASN HD22 H 7.524 0.003 1 27 5 5 ASN C C 175.502 0.000 1 28 5 5 ASN CA C 53.436 0.000 1 29 5 5 ASN CB C 38.635 0.187 1 30 5 5 ASN N N 120.765 0.045 1 31 5 5 ASN ND2 N 112.647 0.069 1 32 6 6 GLY H H 8.323 0.012 1 33 6 6 GLY HA2 H 3.820 0.016 1 34 6 6 GLY HA3 H 3.820 0.016 1 35 6 6 GLY C C 173.927 0.000 1 36 6 6 GLY CA C 45.454 0.000 1 37 6 6 GLY N N 108.808 0.051 1 38 7 7 TYR H H 7.949 0.009 1 39 7 7 TYR HA H 4.431 0.009 1 40 7 7 TYR HB2 H 2.927 0.014 2 41 7 7 TYR HB3 H 2.853 0.012 2 42 7 7 TYR HD1 H 6.987 0.008 3 43 7 7 TYR HD2 H 6.987 0.008 3 44 7 7 TYR C C 175.829 0.000 1 45 7 7 TYR CA C 58.251 0.113 1 46 7 7 TYR CB C 38.700 0.052 1 47 7 7 TYR CD1 C 133.139 0.014 3 48 7 7 TYR CD2 C 133.139 0.014 3 49 7 7 TYR N N 120.011 0.030 1 50 8 8 GLU H H 8.294 0.012 1 51 8 8 GLU HA H 4.119 0.014 1 52 8 8 GLU HB2 H 1.808 0.021 1 53 8 8 GLU HB3 H 1.808 0.021 1 54 8 8 GLU HG2 H 2.037 0.017 2 55 8 8 GLU HG3 H 2.093 0.013 2 56 8 8 GLU C C 175.803 0.000 1 57 8 8 GLU CA C 56.604 0.093 1 58 8 8 GLU CB C 30.359 0.000 1 59 8 8 GLU CG C 36.005 0.041 1 60 8 8 GLU N N 122.147 0.033 1 61 9 9 ASP H H 8.152 0.017 1 62 9 9 ASP HA H 4.430 0.003 1 63 9 9 ASP HB2 H 2.536 0.000 1 64 9 9 ASP HB3 H 2.536 0.000 1 65 9 9 ASP C C 176.146 0.000 1 66 9 9 ASP CA C 54.384 0.084 1 67 9 9 ASP CB C 41.479 0.000 1 68 9 9 ASP N N 120.902 0.018 1 69 10 10 HIS H H 8.293 0.017 1 70 10 10 HIS HA H 4.562 0.016 1 71 10 10 HIS HB2 H 3.071 0.003 2 72 10 10 HIS HB3 H 3.197 0.002 2 73 10 10 HIS HD2 H 7.114 0.009 1 74 10 10 HIS HE1 H 8.060 0.011 1 75 10 10 HIS C C 174.638 0.000 1 76 10 10 HIS CA C 55.619 0.072 1 77 10 10 HIS CB C 28.955 0.021 1 78 10 10 HIS CD2 C 120.049 0.101 1 79 10 10 HIS CE1 C 137.752 0.041 1 80 10 10 HIS N N 118.531 0.031 1 81 11 11 MET H H 8.261 0.007 1 82 11 11 MET HA H 4.318 0.006 1 83 11 11 MET HB2 H 1.929 0.018 2 84 11 11 MET HB3 H 1.958 0.017 2 85 11 11 MET HG2 H 2.400 0.014 2 86 11 11 MET HG3 H 2.475 0.011 2 87 11 11 MET HE H 1.976 0.010 1 88 11 11 MET C C 176.068 0.000 1 89 11 11 MET CA C 55.823 0.025 1 90 11 11 MET CB C 32.721 0.101 1 91 11 11 MET CG C 32.046 0.026 1 92 11 11 MET CE C 17.024 0.151 1 93 11 11 MET N N 120.928 0.081 1 94 12 12 ALA H H 8.216 0.008 1 95 12 12 ALA HA H 4.215 0.011 1 96 12 12 ALA HB H 1.319 0.011 1 97 12 12 ALA C C 177.854 0.000 1 98 12 12 ALA CA C 52.618 0.069 1 99 12 12 ALA CB C 19.315 0.144 1 100 12 12 ALA N N 124.756 0.038 1 101 13 13 GLU H H 8.279 0.006 1 102 13 13 GLU HA H 4.132 0.016 1 103 13 13 GLU HB2 H 1.970 0.000 2 104 13 13 GLU HB3 H 1.874 0.016 2 105 13 13 GLU HG2 H 2.186 0.018 2 106 13 13 GLU HG3 H 2.104 0.018 2 107 13 13 GLU CA C 56.808 0.069 1 108 13 13 GLU CB C 30.024 0.001 1 109 13 13 GLU CG C 36.077 0.066 1 110 13 13 GLU N N 119.683 0.034 1 111 14 14 ASP H H 8.266 0.007 1 112 14 14 ASP HA H 4.528 0.013 1 113 14 14 ASP HB2 H 2.603 0.017 1 114 14 14 ASP HB3 H 2.603 0.017 1 115 14 14 ASP C C 176.392 0.002 1 116 14 14 ASP CA C 54.310 0.039 1 117 14 14 ASP CB C 41.028 0.002 1 118 14 14 ASP N N 120.665 0.053 1 119 15 15 CYS H H 8.210 0.008 1 120 15 15 CYS HA H 4.437 0.005 1 121 15 15 CYS HB2 H 2.870 0.013 1 122 15 15 CYS HB3 H 2.870 0.013 1 123 15 15 CYS C C 174.874 0.000 1 124 15 15 CYS CA C 58.537 0.049 1 125 15 15 CYS CB C 27.700 0.073 1 126 15 15 CYS N N 119.450 0.040 1 127 16 16 ARG H H 8.246 0.012 1 128 16 16 ARG HA H 4.219 0.013 1 129 16 16 ARG HB2 H 1.806 0.014 2 130 16 16 ARG HB3 H 1.748 0.020 2 131 16 16 ARG HG2 H 1.561 0.021 2 132 16 16 ARG HG3 H 1.611 0.009 2 133 16 16 ARG HD2 H 3.119 0.016 1 134 16 16 ARG HD3 H 3.119 0.016 1 135 16 16 ARG C C 176.890 0.000 1 136 16 16 ARG CA C 56.710 0.035 1 137 16 16 ARG CB C 30.176 0.155 1 138 16 16 ARG CG C 26.953 0.106 1 139 16 16 ARG CD C 43.340 0.061 1 140 16 16 ARG N N 122.548 0.042 1 141 17 17 GLY H H 8.273 0.011 1 142 17 17 GLY HA2 H 3.840 0.008 1 143 17 17 GLY HA3 H 3.840 0.008 1 144 17 17 GLY C C 173.825 0.000 1 145 17 17 GLY CA C 45.365 0.000 1 146 17 17 GLY N N 108.957 0.062 1 147 18 18 ASP H H 8.204 0.010 1 148 18 18 ASP HA H 4.518 0.019 1 149 18 18 ASP HB2 H 2.527 0.011 1 150 18 18 ASP HB3 H 2.527 0.011 1 151 18 18 ASP C C 176.451 0.000 1 152 18 18 ASP CA C 54.317 0.057 1 153 18 18 ASP CB C 41.051 0.031 1 154 18 18 ASP N N 120.426 0.058 1 155 19 19 ILE H H 7.867 0.006 1 156 19 19 ILE HA H 4.150 0.003 1 157 19 19 ILE HB H 1.859 0.010 1 158 19 19 ILE HG12 H 1.347 0.018 2 159 19 19 ILE HG13 H 1.098 0.011 2 160 19 19 ILE HG2 H 0.808 0.005 1 161 19 19 ILE HD1 H 0.752 0.002 1 162 19 19 ILE C C 176.776 0.000 1 163 19 19 ILE CA C 61.424 0.023 1 164 19 19 ILE CB C 38.470 0.017 1 165 19 19 ILE CG1 C 26.981 0.115 1 166 19 19 ILE CG2 C 17.613 0.036 1 167 19 19 ILE CD1 C 13.210 0.087 1 168 19 19 ILE N N 119.858 0.024 1 169 20 20 GLY H H 8.419 0.005 1 170 20 20 GLY HA2 H 3.834 0.009 1 171 20 20 GLY HA3 H 3.834 0.008 1 172 20 20 GLY C C 174.335 0.000 1 173 20 20 GLY CA C 45.579 0.039 1 174 20 20 GLY N N 111.356 0.023 1 175 21 21 ARG H H 8.031 0.008 1 176 21 21 ARG HA H 4.297 0.013 1 177 21 21 ARG HB2 H 1.488 0.012 2 178 21 21 ARG HB3 H 1.843 0.012 2 179 21 21 ARG HG2 H 1.480 0.013 1 180 21 21 ARG HG3 H 1.480 0.012 1 181 21 21 ARG HD2 H 2.749 0.010 2 182 21 21 ARG HD3 H 2.885 0.009 2 183 21 21 ARG C C 176.315 0.000 1 184 21 21 ARG CA C 57.028 0.000 1 185 21 21 ARG CB C 31.372 0.115 1 186 21 21 ARG CG C 26.994 0.116 1 187 21 21 ARG CD C 43.209 0.111 1 188 21 21 ARG N N 119.992 0.035 1 189 22 22 THR H H 8.082 0.006 1 190 22 22 THR HA H 4.405 0.002 1 191 22 22 THR HB H 4.818 0.008 1 192 22 22 THR HG2 H 0.803 0.003 1 193 22 22 THR C C 174.114 0.000 1 194 22 22 THR CA C 61.880 0.139 1 195 22 22 THR CB C 69.869 0.068 1 196 22 22 THR CG2 C 20.900 0.068 1 197 22 22 THR N N 108.685 0.057 1 198 23 23 ASN H H 7.791 0.003 1 199 23 23 ASN HA H 5.469 0.005 1 200 23 23 ASN HB2 H 2.858 0.012 2 201 23 23 ASN HB3 H 2.789 0.013 2 202 23 23 ASN HD21 H 7.267 0.003 1 203 23 23 ASN HD22 H 6.262 0.008 1 204 23 23 ASN C C 174.999 0.000 1 205 23 23 ASN CA C 53.691 0.052 1 206 23 23 ASN CB C 40.020 0.113 1 207 23 23 ASN N N 120.362 0.026 1 208 23 23 ASN ND2 N 110.102 0.028 1 209 24 24 LEU H H 9.658 0.004 1 210 24 24 LEU HA H 5.202 0.009 1 211 24 24 LEU HB2 H 1.821 0.014 2 212 24 24 LEU HB3 H 1.215 0.012 2 213 24 24 LEU HG H 1.890 0.012 1 214 24 24 LEU HD1 H 1.001 0.007 2 215 24 24 LEU HD2 H 0.479 0.008 2 216 24 24 LEU C C 176.299 0.000 1 217 24 24 LEU CA C 53.628 0.101 1 218 24 24 LEU CB C 44.341 0.100 1 219 24 24 LEU CG C 26.832 0.127 1 220 24 24 LEU CD1 C 27.512 0.115 2 221 24 24 LEU CD2 C 24.259 0.070 2 222 24 24 LEU N N 127.068 0.031 1 223 25 25 ILE H H 9.150 0.008 1 224 25 25 ILE HA H 4.820 0.007 1 225 25 25 ILE HB H 1.497 0.005 1 226 25 25 ILE HG12 H 0.678 0.019 2 227 25 25 ILE HG13 H 1.047 0.013 2 228 25 25 ILE HG2 H 0.702 0.006 1 229 25 25 ILE HD1 H 0.628 0.011 1 230 25 25 ILE C C 173.284 0.000 1 231 25 25 ILE CA C 58.872 0.066 1 232 25 25 ILE CB C 41.037 0.042 1 233 25 25 ILE CG1 C 28.139 0.094 1 234 25 25 ILE CG2 C 15.340 0.056 1 235 25 25 ILE CD1 C 13.790 0.030 1 236 25 25 ILE N N 121.121 0.032 1 237 26 26 VAL H H 8.647 0.011 1 238 26 26 VAL HA H 5.059 0.007 1 239 26 26 VAL HB H 1.576 0.016 1 240 26 26 VAL HG1 H 0.805 0.011 2 241 26 26 VAL HG2 H 0.523 0.009 2 242 26 26 VAL C C 173.899 0.000 1 243 26 26 VAL CA C 59.110 0.083 1 244 26 26 VAL CB C 33.561 0.067 1 245 26 26 VAL CG1 C 21.643 0.062 2 246 26 26 VAL CG2 C 21.667 0.086 2 247 26 26 VAL N N 128.017 0.031 1 248 27 27 ASN H H 9.120 0.005 1 249 27 27 ASN HA H 5.022 0.010 1 250 27 27 ASN HB2 H 1.803 0.015 2 251 27 27 ASN HB3 H 1.692 0.006 2 252 27 27 ASN HD21 H 7.142 0.004 1 253 27 27 ASN HD22 H 6.124 0.004 1 254 27 27 ASN C C 173.355 0.000 1 255 27 27 ASN CA C 51.531 0.124 1 256 27 27 ASN CB C 42.887 0.057 1 257 27 27 ASN N N 123.723 0.031 1 258 27 27 ASN ND2 N 109.361 0.061 1 259 28 28 TYR H H 8.328 0.008 1 260 28 28 TYR HA H 4.328 0.012 1 261 28 28 TYR HB2 H 3.656 0.013 2 262 28 28 TYR HB3 H 2.995 0.008 2 263 28 28 TYR HD1 H 7.129 0.015 3 264 28 28 TYR HD2 H 7.129 0.015 3 265 28 28 TYR C C 173.934 0.000 1 266 28 28 TYR CA C 57.079 0.133 1 267 28 28 TYR CB C 34.427 0.099 1 268 28 28 TYR CD1 C 133.202 0.093 3 269 28 28 TYR CD2 C 133.202 0.093 3 270 28 28 TYR N N 114.478 0.023 1 271 29 29 LEU H H 7.828 0.006 1 272 29 29 LEU HA H 4.236 0.012 1 273 29 29 LEU HB2 H 1.035 0.011 2 274 29 29 LEU HB3 H 1.284 0.015 2 275 29 29 LEU HD1 H 0.737 0.011 2 276 29 29 LEU HD2 H 0.458 0.014 2 277 29 29 LEU CA C 52.588 0.063 1 278 29 29 LEU CB C 41.517 0.056 1 279 29 29 LEU CD1 C 22.163 0.074 2 280 29 29 LEU CD2 C 26.196 0.105 2 281 29 29 LEU N N 114.273 0.045 1 282 30 30 PRO HA H 4.331 0.006 1 283 30 30 PRO HB2 H 1.853 0.018 2 284 30 30 PRO HB3 H 2.333 0.014 2 285 30 30 PRO HG2 H 2.010 0.004 1 286 30 30 PRO HG3 H 2.010 0.004 1 287 30 30 PRO HD2 H 3.689 0.010 2 288 30 30 PRO HD3 H 3.554 0.017 2 289 30 30 PRO C C 178.554 0.000 1 290 30 30 PRO CA C 63.011 0.115 1 291 30 30 PRO CB C 32.235 0.083 1 292 30 30 PRO CG C 28.222 0.171 1 293 30 30 PRO CD C 50.045 0.078 1 294 31 31 GLN H H 9.025 0.003 1 295 31 31 GLN HA H 3.813 0.005 1 296 31 31 GLN HB2 H 2.050 0.015 1 297 31 31 GLN HB3 H 2.055 0.009 1 298 31 31 GLN HG2 H 2.351 0.009 1 299 31 31 GLN HG3 H 2.351 0.009 1 300 31 31 GLN HE21 H 6.910 0.004 1 301 31 31 GLN HE22 H 7.525 0.001 1 302 31 31 GLN C C 175.553 0.000 1 303 31 31 GLN CA C 58.958 0.094 1 304 31 31 GLN CB C 28.943 0.081 1 305 31 31 GLN CG C 34.300 0.143 1 306 31 31 GLN N N 124.798 0.042 1 307 31 31 GLN NE2 N 112.008 0.082 1 308 32 32 ASN H H 8.205 0.004 1 309 32 32 ASN HA H 4.619 0.004 1 310 32 32 ASN HB2 H 2.931 0.006 2 311 32 32 ASN HB3 H 2.729 0.010 2 312 32 32 ASN HD21 H 7.514 0.001 1 313 32 32 ASN HD22 H 6.881 0.007 1 314 32 32 ASN C C 175.527 0.000 1 315 32 32 ASN CA C 52.355 0.112 1 316 32 32 ASN CB C 37.765 0.066 1 317 32 32 ASN N N 112.513 0.024 1 318 32 32 ASN ND2 N 112.004 0.033 1 319 33 33 MET H H 7.205 0.007 1 320 33 33 MET HA H 4.469 0.006 1 321 33 33 MET HB2 H 1.858 0.009 1 322 33 33 MET HB3 H 1.855 0.008 1 323 33 33 MET HG2 H 2.720 0.005 2 324 33 33 MET HG3 H 2.516 0.006 2 325 33 33 MET HE H 1.901 0.010 1 326 33 33 MET C C 176.508 0.000 1 327 33 33 MET CA C 56.608 0.061 1 328 33 33 MET CB C 33.875 0.039 1 329 33 33 MET CG C 32.603 0.046 1 330 33 33 MET CE C 17.618 0.059 1 331 33 33 MET N N 121.623 0.114 1 332 34 34 THR H H 8.523 0.005 1 333 34 34 THR HA H 4.428 0.013 1 334 34 34 THR HB H 4.692 0.011 1 335 34 34 THR HG2 H 1.236 0.004 1 336 34 34 THR C C 175.370 0.000 1 337 34 34 THR CA C 60.375 0.024 1 338 34 34 THR CB C 71.510 0.000 1 339 34 34 THR CG2 C 21.759 0.137 1 340 34 34 THR N N 118.468 0.018 1 341 35 35 GLN H H 9.163 0.003 1 342 35 35 GLN HA H 3.667 0.007 1 343 35 35 GLN HB2 H 2.123 0.010 1 344 35 35 GLN HB3 H 2.123 0.010 1 345 35 35 GLN HG2 H 2.363 0.011 2 346 35 35 GLN HG3 H 1.951 0.009 2 347 35 35 GLN HE21 H 6.950 0.009 1 348 35 35 GLN HE22 H 7.678 0.008 1 349 35 35 GLN C C 177.286 0.000 1 350 35 35 GLN CA C 60.174 0.079 1 351 35 35 GLN CB C 29.712 0.079 1 352 35 35 GLN CG C 35.082 0.117 1 353 35 35 GLN N N 121.485 0.108 1 354 35 35 GLN NE2 N 112.432 0.065 1 355 36 36 ASP H H 8.329 0.011 1 356 36 36 ASP HA H 4.362 0.009 1 357 36 36 ASP HB2 H 2.565 0.016 2 358 36 36 ASP HB3 H 2.516 0.011 2 359 36 36 ASP C C 178.970 0.000 1 360 36 36 ASP CA C 57.239 0.079 1 361 36 36 ASP CB C 40.596 0.074 1 362 36 36 ASP N N 118.062 0.032 1 363 37 37 GLU H H 7.624 0.009 1 364 37 37 GLU HA H 3.950 0.003 1 365 37 37 GLU HB2 H 2.281 0.011 2 366 37 37 GLU HB3 H 1.836 0.017 2 367 37 37 GLU HG2 H 2.210 0.004 2 368 37 37 GLU HG3 H 2.275 0.008 2 369 37 37 GLU C C 179.487 0.000 1 370 37 37 GLU CA C 58.991 0.082 1 371 37 37 GLU CB C 30.326 0.180 1 372 37 37 GLU CG C 37.147 0.042 1 373 37 37 GLU N N 121.439 0.023 1 374 38 38 LEU H H 8.142 0.014 1 375 38 38 LEU HA H 4.036 0.015 1 376 38 38 LEU HB2 H 1.319 0.022 2 377 38 38 LEU HB3 H 2.059 0.012 2 378 38 38 LEU HG H 1.140 0.019 1 379 38 38 LEU HD1 H 0.746 0.010 2 380 38 38 LEU HD2 H 0.434 0.010 2 381 38 38 LEU C C 177.637 0.000 1 382 38 38 LEU CA C 58.497 0.145 1 383 38 38 LEU CB C 41.671 0.027 1 384 38 38 LEU CG C 27.094 0.143 1 385 38 38 LEU CD1 C 24.225 0.104 2 386 38 38 LEU CD2 C 25.941 0.103 2 387 38 38 LEU N N 122.938 0.047 1 388 39 39 ARG H H 8.267 0.008 1 389 39 39 ARG HA H 3.485 0.005 1 390 39 39 ARG HB2 H 1.770 0.018 2 391 39 39 ARG HB3 H 2.006 0.012 2 392 39 39 ARG HG2 H 1.262 0.007 2 393 39 39 ARG HG3 H 1.507 0.013 2 394 39 39 ARG HD2 H 3.174 0.011 1 395 39 39 ARG HD3 H 3.174 0.011 1 396 39 39 ARG C C 179.224 0.000 1 397 39 39 ARG CA C 60.560 0.030 1 398 39 39 ARG CB C 29.871 0.176 1 399 39 39 ARG CG C 27.604 0.279 1 400 39 39 ARG CD C 42.898 0.090 1 401 39 39 ARG N N 118.144 0.032 1 402 40 40 SER H H 8.485 0.002 1 403 40 40 SER C C 176.942 0.000 1 404 40 40 SER N N 116.148 0.068 1 405 41 41 LEU H H 8.019 0.003 1 406 41 41 LEU HA H 4.106 0.008 1 407 41 41 LEU HB2 H 1.604 0.011 2 408 41 41 LEU HB3 H 1.972 0.013 2 409 41 41 LEU HG H 0.982 0.014 1 410 41 41 LEU HD1 H 0.675 0.013 2 411 41 41 LEU HD2 H 0.683 0.007 2 412 41 41 LEU C C 179.144 0.000 1 413 41 41 LEU CA C 58.142 0.078 1 414 41 41 LEU CB C 41.646 0.027 1 415 41 41 LEU CG C 26.152 0.199 1 416 41 41 LEU CD1 C 25.682 0.000 2 417 41 41 LEU CD2 C 22.021 0.069 2 418 41 41 LEU N N 122.746 0.036 1 419 42 42 PHE H H 7.852 0.012 1 420 42 42 PHE HA H 3.950 0.013 1 421 42 42 PHE HB2 H 2.640 0.010 2 422 42 42 PHE HB3 H 3.023 0.010 2 423 42 42 PHE HD1 H 7.811 0.013 3 424 42 42 PHE HD2 H 7.811 0.013 3 425 42 42 PHE HE1 H 6.538 0.013 3 426 42 42 PHE HE2 H 6.538 0.013 3 427 42 42 PHE HZ H 6.920 0.010 1 428 42 42 PHE C C 179.877 0.000 1 429 42 42 PHE CA C 61.703 0.097 1 430 42 42 PHE CB C 37.840 0.092 1 431 42 42 PHE CD1 C 132.370 0.077 3 432 42 42 PHE CD2 C 132.370 0.077 3 433 42 42 PHE CE1 C 133.259 0.155 3 434 42 42 PHE CE2 C 133.259 0.155 3 435 42 42 PHE CZ C 129.968 0.172 1 436 42 42 PHE N N 116.763 0.032 1 437 43 43 SER H H 8.924 0.004 1 438 43 43 SER HA H 5.200 0.002 1 439 43 43 SER HB2 H 3.919 0.006 2 440 43 43 SER HB3 H 4.101 0.013 2 441 43 43 SER C C 174.410 0.000 1 442 43 43 SER CA C 60.790 0.119 1 443 43 43 SER CB C 62.911 0.151 1 444 43 43 SER N N 121.383 0.063 1 445 44 44 SER H H 7.282 0.005 1 446 44 44 SER HA H 4.141 0.009 1 447 44 44 SER HB2 H 3.912 0.013 2 448 44 44 SER HB3 H 3.859 0.012 2 449 44 44 SER C C 174.898 0.000 1 450 44 44 SER CA C 60.810 0.046 1 451 44 44 SER CB C 62.873 0.142 1 452 44 44 SER N N 115.753 0.072 1 453 45 45 ILE H H 7.064 0.007 1 454 45 45 ILE HA H 3.961 0.012 1 455 45 45 ILE HB H 2.055 0.008 1 456 45 45 ILE HG12 H 1.443 0.015 2 457 45 45 ILE HG13 H 1.177 0.013 2 458 45 45 ILE HG2 H 0.639 0.008 1 459 45 45 ILE HD1 H 0.529 0.013 1 460 45 45 ILE C C 175.540 0.000 1 461 45 45 ILE CA C 60.217 0.044 1 462 45 45 ILE CB C 37.609 0.039 1 463 45 45 ILE CG1 C 27.336 0.113 1 464 45 45 ILE CG2 C 17.696 0.034 1 465 45 45 ILE CD1 C 9.463 0.042 1 466 45 45 ILE N N 120.016 0.035 1 467 46 46 GLY H H 7.102 0.012 1 468 46 46 GLY HA2 H 3.956 0.004 1 469 46 46 GLY HA3 H 3.952 0.009 1 470 46 46 GLY C C 171.011 0.000 1 471 46 46 GLY CA C 44.592 0.031 1 472 46 46 GLY N N 104.593 0.059 1 473 47 47 GLU H H 8.182 0.005 1 474 47 47 GLU HA H 4.182 0.005 1 475 47 47 GLU HB2 H 1.968 0.012 1 476 47 47 GLU HB3 H 1.971 0.010 1 477 47 47 GLU HG2 H 2.100 0.001 2 478 47 47 GLU HG3 H 2.274 0.009 2 479 47 47 GLU C C 176.616 0.000 1 480 47 47 GLU CA C 57.950 0.058 1 481 47 47 GLU CB C 29.860 0.070 1 482 47 47 GLU CG C 36.085 0.037 1 483 47 47 GLU N N 117.160 0.039 1 484 48 48 VAL H H 8.905 0.006 1 485 48 48 VAL HA H 3.669 0.008 1 486 48 48 VAL HB H 1.739 0.009 1 487 48 48 VAL HG1 H 0.532 0.009 2 488 48 48 VAL HG2 H 0.432 0.007 2 489 48 48 VAL C C 175.651 0.000 1 490 48 48 VAL CA C 62.071 0.109 1 491 48 48 VAL CB C 33.855 0.058 1 492 48 48 VAL CG1 C 22.254 0.115 2 493 48 48 VAL CG2 C 22.576 0.062 2 494 48 48 VAL N N 129.092 0.036 1 495 49 49 GLU H H 9.164 0.005 1 496 49 49 GLU HA H 4.051 0.013 1 497 49 49 GLU HB2 H 1.592 0.006 2 498 49 49 GLU HB3 H 1.920 0.009 2 499 49 49 GLU HG2 H 2.277 0.006 2 500 49 49 GLU HG3 H 2.075 0.012 2 501 49 49 GLU C C 176.281 0.000 1 502 49 49 GLU CA C 58.564 0.093 1 503 49 49 GLU CB C 29.787 0.080 1 504 49 49 GLU CG C 35.871 0.100 1 505 49 49 GLU N N 130.869 0.056 1 506 50 50 SER H H 7.576 0.002 1 507 50 50 SER HA H 4.344 0.007 1 508 50 50 SER HB2 H 3.558 0.003 2 509 50 50 SER HB3 H 3.799 0.002 2 510 50 50 SER C C 171.673 0.000 1 511 50 50 SER CA C 57.593 0.147 1 512 50 50 SER CB C 64.890 0.087 1 513 50 50 SER N N 109.231 0.031 1 514 51 51 ALA H H 8.086 0.010 1 515 51 51 ALA HA H 5.018 0.005 1 516 51 51 ALA HB H 1.005 0.007 1 517 51 51 ALA C C 174.823 0.000 1 518 51 51 ALA CA C 50.914 0.134 1 519 51 51 ALA CB C 20.806 0.083 1 520 51 51 ALA N N 123.120 0.044 1 521 52 52 LYS H H 8.904 0.009 1 522 52 52 LYS HA H 4.563 0.008 1 523 52 52 LYS HB2 H 1.588 0.016 2 524 52 52 LYS HB3 H 1.685 0.005 2 525 52 52 LYS HG2 H 1.556 0.005 1 526 52 52 LYS HG3 H 1.556 0.005 1 527 52 52 LYS HD2 H 1.239 0.016 2 528 52 52 LYS HD3 H 1.236 0.014 2 529 52 52 LYS HE2 H 2.815 0.005 1 530 52 52 LYS HE3 H 2.815 0.005 1 531 52 52 LYS C C 173.842 0.000 1 532 52 52 LYS CA C 54.345 0.018 1 533 52 52 LYS CB C 36.260 0.138 1 534 52 52 LYS CG C 29.273 0.024 1 535 52 52 LYS CD C 24.445 0.090 1 536 52 52 LYS CE C 42.087 0.120 1 537 52 52 LYS N N 122.469 0.029 1 538 53 53 LEU H H 8.671 0.009 1 539 53 53 LEU HA H 4.341 0.009 1 540 53 53 LEU HB2 H 0.990 0.008 2 541 53 53 LEU HB3 H 1.649 0.009 2 542 53 53 LEU HG H 1.259 0.017 1 543 53 53 LEU HD1 H 0.615 0.011 2 544 53 53 LEU HD2 H 0.660 0.020 2 545 53 53 LEU C C 175.592 0.000 1 546 53 53 LEU CA C 53.870 0.034 1 547 53 53 LEU CB C 44.816 0.059 1 548 53 53 LEU CG C 27.293 0.061 1 549 53 53 LEU CD1 C 24.347 0.021 2 550 53 53 LEU CD2 C 25.682 0.000 2 551 53 53 LEU N N 126.565 0.043 1 552 54 54 ILE H H 8.225 0.009 1 553 54 54 ILE HA H 4.006 0.013 1 554 54 54 ILE HB H 0.985 0.016 1 555 54 54 ILE HG12 H 1.077 0.016 1 556 54 54 ILE HG13 H 1.070 0.002 1 557 54 54 ILE HG2 H 0.690 0.004 1 558 54 54 ILE HD1 H 0.605 0.013 1 559 54 54 ILE C C 174.321 0.000 1 560 54 54 ILE CA C 59.565 0.101 1 561 54 54 ILE CB C 34.295 0.073 1 562 54 54 ILE CG1 C 26.953 0.093 1 563 54 54 ILE CG2 C 17.630 0.057 1 564 54 54 ILE CD1 C 8.973 0.030 1 565 54 54 ILE N N 127.501 0.037 1 566 55 55 ARG H H 8.077 0.002 1 567 55 55 ARG HA H 4.794 0.012 1 568 55 55 ARG HB2 H 1.396 0.011 1 569 55 55 ARG HB3 H 1.392 0.013 1 570 55 55 ARG HG2 H 1.223 0.018 1 571 55 55 ARG HG3 H 1.228 0.012 1 572 55 55 ARG HD2 H 3.099 0.005 1 573 55 55 ARG HD3 H 3.097 0.006 1 574 55 55 ARG C C 175.777 0.000 1 575 55 55 ARG CA C 53.894 0.012 1 576 55 55 ARG CB C 33.540 0.063 1 577 55 55 ARG CG C 27.493 0.091 1 578 55 55 ARG CD C 43.067 0.141 1 579 55 55 ARG N N 125.006 0.019 1 580 56 56 ASP H H 8.540 0.006 1 581 56 56 ASP HA H 4.451 0.004 1 582 56 56 ASP HB2 H 2.422 0.013 2 583 56 56 ASP HB3 H 2.345 0.015 2 584 56 56 ASP C C 176.991 0.000 1 585 56 56 ASP CA C 54.193 0.067 1 586 56 56 ASP CB C 42.735 0.029 1 587 56 56 ASP N N 121.881 0.073 1 588 57 57 LYS H H 8.632 0.008 1 589 57 57 LYS HA H 4.052 0.014 1 590 57 57 LYS HB2 H 1.774 0.010 2 591 57 57 LYS HB3 H 1.823 0.013 2 592 57 57 LYS HG2 H 1.397 0.020 1 593 57 57 LYS HG3 H 1.396 0.022 1 594 57 57 LYS HD2 H 1.619 0.011 1 595 57 57 LYS HD3 H 1.618 0.011 1 596 57 57 LYS HE2 H 2.920 0.015 1 597 57 57 LYS HE3 H 2.920 0.015 1 598 57 57 LYS C C 176.755 0.000 1 599 57 57 LYS CA C 58.019 0.118 1 600 57 57 LYS CB C 32.752 0.121 1 601 57 57 LYS CG C 24.723 0.184 1 602 57 57 LYS CD C 28.933 0.119 1 603 57 57 LYS CE C 40.907 0.000 1 604 57 57 LYS N N 124.141 0.039 1 605 58 58 VAL H H 8.084 0.004 1 606 58 58 VAL HA H 3.860 0.003 1 607 58 58 VAL HB H 2.012 0.010 1 608 58 58 VAL HG1 H 0.853 0.010 2 609 58 58 VAL HG2 H 0.891 0.010 2 610 58 58 VAL C C 176.856 0.000 1 611 58 58 VAL CA C 64.405 0.050 1 612 58 58 VAL CB C 32.451 0.118 1 613 58 58 VAL CG1 C 20.824 0.029 2 614 58 58 VAL CG2 C 21.642 0.043 2 615 58 58 VAL N N 119.864 0.019 1 616 59 59 ALA H H 8.779 0.007 1 617 59 59 ALA HA H 4.301 0.012 1 618 59 59 ALA HB H 1.322 0.008 1 619 59 59 ALA C C 178.827 0.000 1 620 59 59 ALA CA C 52.386 0.043 1 621 59 59 ALA CB C 19.684 0.113 1 622 59 59 ALA N N 122.914 0.060 1 623 60 60 GLY H H 7.764 0.010 1 624 60 60 GLY HA2 H 3.989 0.016 2 625 60 60 GLY HA3 H 3.772 0.013 2 626 60 60 GLY C C 174.316 0.000 1 627 60 60 GLY CA C 45.949 0.175 1 628 60 60 GLY N N 105.850 0.018 1 629 61 61 HIS H H 7.708 0.013 1 630 61 61 HIS HA H 4.703 0.012 1 631 61 61 HIS HB2 H 3.145 0.010 1 632 61 61 HIS HB3 H 3.145 0.010 1 633 61 61 HIS HD2 H 6.991 0.013 1 634 61 61 HIS HE1 H 8.198 0.002 1 635 61 61 HIS C C 174.724 0.000 1 636 61 61 HIS CA C 54.806 0.000 1 637 61 61 HIS CB C 30.416 0.056 1 638 61 61 HIS CD2 C 119.726 0.044 1 639 61 61 HIS CE1 C 137.076 0.036 1 640 61 61 HIS N N 117.545 0.046 1 641 62 62 SER H H 8.836 0.003 1 642 62 62 SER HA H 4.284 0.014 1 643 62 62 SER HB2 H 3.974 0.009 1 644 62 62 SER HB3 H 3.974 0.009 1 645 62 62 SER C C 176.203 0.000 1 646 62 62 SER CA C 58.359 0.061 1 647 62 62 SER CB C 64.180 0.058 1 648 62 62 SER N N 115.275 0.051 1 649 63 63 LEU H H 8.976 0.005 1 650 63 63 LEU HA H 4.603 0.005 1 651 63 63 LEU HB2 H 1.782 0.008 2 652 63 63 LEU HB3 H 1.415 0.019 2 653 63 63 LEU HG H 1.472 0.014 1 654 63 63 LEU HD1 H 0.897 0.006 2 655 63 63 LEU HD2 H 0.869 0.015 2 656 63 63 LEU C C 178.274 0.000 1 657 63 63 LEU CA C 54.663 0.067 1 658 63 63 LEU CB C 41.704 0.071 1 659 63 63 LEU CG C 26.460 0.000 1 660 63 63 LEU CD1 C 23.026 0.059 2 661 63 63 LEU CD2 C 25.902 0.113 2 662 63 63 LEU N N 125.759 0.031 1 663 64 64 GLY H H 9.109 0.008 1 664 64 64 GLY HA2 H 3.521 0.005 2 665 64 64 GLY HA3 H 4.036 0.007 2 666 64 64 GLY C C 171.979 0.000 1 667 64 64 GLY CA C 46.067 0.088 1 668 64 64 GLY N N 108.121 0.047 1 669 65 65 TYR H H 7.361 0.007 1 670 65 65 TYR HA H 5.193 0.008 1 671 65 65 TYR HB2 H 3.025 0.020 2 672 65 65 TYR HB3 H 2.966 0.020 2 673 65 65 TYR HD1 H 6.525 0.004 3 674 65 65 TYR HD2 H 6.525 0.004 3 675 65 65 TYR C C 172.274 0.000 1 676 65 65 TYR CA C 54.975 0.072 1 677 65 65 TYR CB C 40.708 0.055 1 678 65 65 TYR CD1 C 133.228 0.043 3 679 65 65 TYR CD2 C 133.228 0.043 3 680 65 65 TYR N N 113.628 0.079 1 681 66 66 GLY H H 8.596 0.015 1 682 66 66 GLY HA2 H 3.640 0.012 2 683 66 66 GLY HA3 H 4.258 0.015 2 684 66 66 GLY C C 169.920 0.000 1 685 66 66 GLY CA C 44.986 0.100 1 686 66 66 GLY N N 104.947 0.030 1 687 67 67 PHE H H 8.713 0.010 1 688 67 67 PHE HA H 5.542 0.004 1 689 67 67 PHE HB2 H 3.203 0.013 2 690 67 67 PHE HB3 H 2.469 0.007 2 691 67 67 PHE HD1 H 7.017 0.011 3 692 67 67 PHE HD2 H 7.017 0.011 3 693 67 67 PHE HE1 H 7.276 0.010 3 694 67 67 PHE HE2 H 7.276 0.010 3 695 67 67 PHE C C 175.686 0.000 1 696 67 67 PHE CA C 56.035 0.055 1 697 67 67 PHE CB C 42.663 0.068 1 698 67 67 PHE CD1 C 131.265 0.109 3 699 67 67 PHE CD2 C 131.265 0.109 3 700 67 67 PHE CE1 C 131.461 0.033 3 701 67 67 PHE CE2 C 131.461 0.033 3 702 67 67 PHE N N 116.557 0.058 1 703 68 68 VAL H H 8.575 0.008 1 704 68 68 VAL HA H 4.259 0.010 1 705 68 68 VAL HB H 1.152 0.011 1 706 68 68 VAL HG1 H -0.167 0.005 2 707 68 68 VAL HG2 H 0.264 0.008 2 708 68 68 VAL C C 172.431 0.000 1 709 68 68 VAL CA C 61.356 0.120 1 710 68 68 VAL CB C 35.632 0.097 1 711 68 68 VAL CG1 C 19.686 0.065 2 712 68 68 VAL CG2 C 21.146 0.084 2 713 68 68 VAL N N 122.931 0.090 1 714 69 69 ASN H H 8.747 0.009 1 715 69 69 ASN HA H 5.783 0.007 1 716 69 69 ASN HB2 H 2.567 0.011 2 717 69 69 ASN HB3 H 2.759 0.010 2 718 69 69 ASN HD21 H 7.680 0.013 1 719 69 69 ASN HD22 H 6.457 0.009 1 720 69 69 ASN C C 175.839 0.000 1 721 69 69 ASN CA C 51.238 0.020 1 722 69 69 ASN CB C 40.368 0.096 1 723 69 69 ASN N N 125.329 0.056 1 724 69 69 ASN ND2 N 112.601 0.039 1 725 70 70 TYR H H 8.564 0.007 1 726 70 70 TYR HA H 4.503 0.006 1 727 70 70 TYR HB2 H 3.641 0.017 2 728 70 70 TYR HB3 H 2.653 0.011 2 729 70 70 TYR HD1 H 7.078 0.012 3 730 70 70 TYR HD2 H 7.078 0.012 3 731 70 70 TYR C C 174.582 0.000 1 732 70 70 TYR CA C 60.627 0.127 1 733 70 70 TYR CB C 40.686 0.071 1 734 70 70 TYR CD1 C 132.948 0.262 3 735 70 70 TYR CD2 C 132.948 0.262 3 736 70 70 TYR N N 125.899 0.022 1 737 71 71 VAL H H 7.752 0.003 1 738 71 71 VAL HA H 3.711 0.014 1 739 71 71 VAL HB H 2.203 0.005 1 740 71 71 VAL HG1 H 0.928 0.002 2 741 71 71 VAL HG2 H 0.838 0.008 2 742 71 71 VAL C C 176.917 0.000 1 743 71 71 VAL CA C 66.447 0.097 1 744 71 71 VAL CB C 31.764 0.039 1 745 71 71 VAL CG1 C 21.367 0.035 2 746 71 71 VAL CG2 C 22.910 0.095 2 747 71 71 VAL N N 118.397 0.039 1 748 72 72 THR H H 8.943 0.013 1 749 72 72 THR HA H 4.764 0.014 1 750 72 72 THR HB H 4.349 0.009 1 751 72 72 THR HG2 H 1.239 0.009 1 752 72 72 THR C C 174.684 0.000 1 753 72 72 THR CA C 59.428 0.054 1 754 72 72 THR CB C 71.491 0.094 1 755 72 72 THR CG2 C 21.880 0.148 1 756 72 72 THR N N 109.760 0.041 1 757 73 73 ALA H H 8.755 0.003 1 758 73 73 ALA HA H 4.014 0.018 1 759 73 73 ALA HB H 1.313 0.013 1 760 73 73 ALA C C 180.562 0.000 1 761 73 73 ALA CA C 54.649 0.059 1 762 73 73 ALA CB C 18.194 0.106 1 763 73 73 ALA N N 126.860 0.018 1 764 74 74 LYS H H 8.354 0.005 1 765 74 74 LYS HA H 4.050 0.008 1 766 74 74 LYS HB2 H 1.782 0.018 2 767 74 74 LYS HB3 H 1.688 0.003 2 768 74 74 LYS HG2 H 1.384 0.019 1 769 74 74 LYS HG3 H 1.383 0.019 1 770 74 74 LYS HD2 H 1.623 0.013 1 771 74 74 LYS HD3 H 1.626 0.013 1 772 74 74 LYS HE2 H 2.907 0.005 1 773 74 74 LYS HE3 H 2.907 0.005 1 774 74 74 LYS C C 178.825 0.000 1 775 74 74 LYS CA C 58.659 0.130 1 776 74 74 LYS CB C 31.806 0.073 1 777 74 74 LYS CG C 24.587 0.161 1 778 74 74 LYS CD C 28.922 0.138 1 779 74 74 LYS CE C 42.059 0.034 1 780 74 74 LYS N N 118.741 0.037 1 781 75 75 ASP H H 7.298 0.004 1 782 75 75 ASP HA H 4.126 0.004 1 783 75 75 ASP HB2 H 1.776 0.011 2 784 75 75 ASP HB3 H 2.579 0.012 2 785 75 75 ASP C C 176.438 0.000 1 786 75 75 ASP CA C 56.839 0.054 1 787 75 75 ASP CB C 39.662 0.076 1 788 75 75 ASP N N 119.922 0.028 1 789 76 76 ALA H H 6.977 0.009 1 790 76 76 ALA HA H 3.676 0.007 1 791 76 76 ALA HB H 1.671 0.008 1 792 76 76 ALA C C 178.455 0.000 1 793 76 76 ALA CA C 55.410 0.032 1 794 76 76 ALA CB C 18.061 0.030 1 795 76 76 ALA N N 122.214 0.051 1 796 77 77 GLU H H 7.674 0.003 1 797 77 77 GLU HA H 3.823 0.009 1 798 77 77 GLU HB2 H 2.066 0.009 1 799 77 77 GLU HB3 H 2.065 0.008 1 800 77 77 GLU HG2 H 2.126 0.014 2 801 77 77 GLU HG3 H 2.310 0.011 2 802 77 77 GLU C C 178.660 0.000 1 803 77 77 GLU CA C 59.252 0.128 1 804 77 77 GLU CB C 29.787 0.051 1 805 77 77 GLU CG C 36.050 0.038 1 806 77 77 GLU N N 116.819 0.029 1 807 78 78 ARG H H 7.668 0.002 1 808 78 78 ARG HA H 3.995 0.005 1 809 78 78 ARG HB2 H 1.744 0.015 1 810 78 78 ARG HB3 H 1.748 0.014 1 811 78 78 ARG HG2 H 1.514 0.012 1 812 78 78 ARG HG3 H 1.514 0.012 1 813 78 78 ARG HD2 H 3.128 0.015 2 814 78 78 ARG HD3 H 3.204 0.019 2 815 78 78 ARG C C 179.436 0.000 1 816 78 78 ARG CA C 59.250 0.082 1 817 78 78 ARG CB C 29.942 0.117 1 818 78 78 ARG CG C 28.200 0.080 1 819 78 78 ARG CD C 43.391 0.063 1 820 78 78 ARG N N 119.226 0.043 1 821 79 79 ALA H H 8.486 0.006 1 822 79 79 ALA HA H 3.742 0.006 1 823 79 79 ALA HB H 1.609 0.009 1 824 79 79 ALA C C 179.968 0.000 1 825 79 79 ALA CA C 56.021 0.027 1 826 79 79 ALA CB C 19.167 0.033 1 827 79 79 ALA N N 124.900 0.048 1 828 80 80 ILE H H 7.787 0.007 1 829 80 80 ILE HA H 3.236 0.004 1 830 80 80 ILE HB H 1.712 0.012 1 831 80 80 ILE HG12 H 0.368 0.009 2 832 80 80 ILE HG13 H 1.442 0.009 2 833 80 80 ILE HG2 H 0.766 0.006 1 834 80 80 ILE HD1 H -0.058 0.007 1 835 80 80 ILE C C 177.962 0.000 1 836 80 80 ILE CA C 66.334 0.021 1 837 80 80 ILE CB C 38.063 0.046 1 838 80 80 ILE CG1 C 29.642 0.053 1 839 80 80 ILE CG2 C 16.959 0.066 1 840 80 80 ILE CD1 C 12.845 0.039 1 841 80 80 ILE N N 119.216 0.046 1 842 81 81 ASN H H 7.650 0.010 1 843 81 81 ASN HA H 4.382 0.002 1 844 81 81 ASN HB2 H 2.774 0.008 1 845 81 81 ASN HB3 H 2.774 0.008 1 846 81 81 ASN HD21 H 7.036 0.004 1 847 81 81 ASN HD22 H 7.495 0.010 1 848 81 81 ASN C C 176.895 0.000 1 849 81 81 ASN CA C 55.849 0.109 1 850 81 81 ASN CB C 38.783 0.124 1 851 81 81 ASN N N 114.706 0.043 1 852 81 81 ASN ND2 N 112.869 0.096 1 853 82 82 THR H H 8.098 0.005 1 854 82 82 THR HA H 4.214 0.002 1 855 82 82 THR HB H 3.833 0.008 1 856 82 82 THR HG2 H 1.079 0.004 1 857 82 82 THR C C 175.036 0.000 1 858 82 82 THR CA C 64.869 0.100 1 859 82 82 THR CB C 70.355 0.120 1 860 82 82 THR CG2 C 21.211 0.053 1 861 82 82 THR N N 112.108 0.027 1 862 83 83 LEU H H 8.589 0.008 1 863 83 83 LEU HA H 4.344 0.010 1 864 83 83 LEU HB2 H 1.060 0.015 2 865 83 83 LEU HB3 H 1.739 0.013 2 866 83 83 LEU HG H 1.282 0.012 1 867 83 83 LEU HD1 H 0.486 0.007 2 868 83 83 LEU HD2 H -0.093 0.005 2 869 83 83 LEU C C 177.023 0.000 1 870 83 83 LEU CA C 55.075 0.087 1 871 83 83 LEU CB C 42.510 0.054 1 872 83 83 LEU CG C 27.201 0.070 1 873 83 83 LEU CD1 C 22.909 0.053 2 874 83 83 LEU CD2 C 25.377 0.054 2 875 83 83 LEU N N 119.286 0.035 1 876 84 84 ASN H H 7.380 0.002 1 877 84 84 ASN HA H 4.312 0.009 1 878 84 84 ASN HB2 H 3.057 0.018 2 879 84 84 ASN HB3 H 2.989 0.011 2 880 84 84 ASN HD21 H 7.781 0.007 1 881 84 84 ASN HD22 H 6.995 0.006 1 882 84 84 ASN C C 176.894 0.000 1 883 84 84 ASN CA C 56.577 0.131 1 884 84 84 ASN CB C 39.341 0.042 1 885 84 84 ASN N N 114.928 0.043 1 886 84 84 ASN ND2 N 114.749 0.123 1 887 85 85 GLY H H 8.452 0.003 1 888 85 85 GLY HA2 H 4.123 0.005 2 889 85 85 GLY HA3 H 3.525 0.005 2 890 85 85 GLY C C 173.289 0.000 1 891 85 85 GLY CA C 45.676 0.081 1 892 85 85 GLY N N 116.511 0.035 1 893 86 86 LEU H H 7.404 0.008 1 894 86 86 LEU HA H 3.959 0.005 1 895 86 86 LEU HB2 H 1.533 0.012 2 896 86 86 LEU HB3 H 1.611 0.015 2 897 86 86 LEU HG H 1.403 0.015 1 898 86 86 LEU HD1 H 0.869 0.013 2 899 86 86 LEU HD2 H 0.764 0.014 2 900 86 86 LEU C C 175.453 0.000 1 901 86 86 LEU CA C 55.900 0.131 1 902 86 86 LEU CB C 43.221 0.071 1 903 86 86 LEU CG C 26.260 0.000 1 904 86 86 LEU CD1 C 23.701 0.027 2 905 86 86 LEU CD2 C 26.788 0.041 2 906 86 86 LEU N N 123.551 0.031 1 907 87 87 ARG H H 8.169 0.010 1 908 87 87 ARG HA H 4.900 0.007 1 909 87 87 ARG HB2 H 1.628 0.013 2 910 87 87 ARG HB3 H 1.698 0.017 2 911 87 87 ARG HG2 H 1.421 0.011 1 912 87 87 ARG HG3 H 1.421 0.011 1 913 87 87 ARG HD2 H 3.053 0.010 1 914 87 87 ARG HD3 H 3.052 0.010 1 915 87 87 ARG C C 175.638 0.000 1 916 87 87 ARG CA C 54.879 0.098 1 917 87 87 ARG CB C 30.018 0.080 1 918 87 87 ARG CG C 26.986 0.053 1 919 87 87 ARG CD C 43.247 0.037 1 920 87 87 ARG N N 125.939 0.039 1 921 88 88 LEU H H 8.586 0.006 1 922 88 88 LEU HA H 4.534 0.014 1 923 88 88 LEU HB2 H 1.400 0.009 1 924 88 88 LEU HB3 H 1.401 0.005 1 925 88 88 LEU HG H 1.397 0.013 1 926 88 88 LEU HD1 H 0.817 0.008 2 927 88 88 LEU HD2 H 0.795 0.018 2 928 88 88 LEU C C 175.142 0.000 1 929 88 88 LEU CA C 53.567 0.030 1 930 88 88 LEU CB C 44.659 0.021 1 931 88 88 LEU CG C 26.262 0.000 1 932 88 88 LEU CD1 C 23.895 0.065 2 933 88 88 LEU CD2 C 25.193 0.248 2 934 88 88 LEU N N 128.568 0.030 1 935 89 89 GLN H H 9.035 0.004 1 936 89 89 GLN HA H 3.728 0.007 1 937 89 89 GLN HB2 H 2.211 0.006 2 938 89 89 GLN HB3 H 2.105 0.012 2 939 89 89 GLN HG2 H 2.391 0.005 2 940 89 89 GLN HG3 H 2.307 0.011 2 941 89 89 GLN HE21 H 7.536 0.011 1 942 89 89 GLN HE22 H 7.155 0.014 1 943 89 89 GLN C C 175.897 0.000 1 944 89 89 GLN CA C 57.655 0.045 1 945 89 89 GLN CB C 26.634 0.095 1 946 89 89 GLN CG C 34.282 0.113 1 947 89 89 GLN N N 121.032 0.033 1 948 89 89 GLN NE2 N 112.957 0.054 1 949 90 90 SER H H 8.241 0.007 1 950 90 90 SER HA H 4.214 0.003 1 951 90 90 SER HB2 H 3.913 0.003 2 952 90 90 SER HB3 H 4.095 0.020 2 953 90 90 SER C C 173.566 0.000 1 954 90 90 SER CA C 59.479 0.091 1 955 90 90 SER CB C 63.150 0.142 1 956 90 90 SER N N 112.679 0.078 1 957 91 91 LYS H H 8.090 0.010 1 958 91 91 LYS HA H 4.555 0.004 1 959 91 91 LYS HB2 H 1.890 0.008 2 960 91 91 LYS HB3 H 2.102 0.010 2 961 91 91 LYS HG2 H 1.241 0.006 2 962 91 91 LYS HG3 H 1.381 0.016 2 963 91 91 LYS HD2 H 1.543 0.020 2 964 91 91 LYS HD3 H 1.475 0.013 2 965 91 91 LYS HE2 H 2.882 0.009 2 966 91 91 LYS HE3 H 2.816 0.003 2 967 91 91 LYS C C 175.519 0.000 1 968 91 91 LYS CA C 54.176 0.089 1 969 91 91 LYS CB C 34.337 0.030 1 970 91 91 LYS CG C 24.306 0.114 1 971 91 91 LYS CD C 28.038 0.112 1 972 91 91 LYS CE C 42.147 0.065 1 973 91 91 LYS N N 122.316 0.064 1 974 92 92 THR H H 8.047 0.011 1 975 92 92 THR HA H 4.640 0.009 1 976 92 92 THR HB H 3.815 0.004 1 977 92 92 THR HG2 H 1.001 0.009 1 978 92 92 THR C C 175.076 0.000 1 979 92 92 THR CA C 61.402 0.000 1 980 92 92 THR CB C 69.447 0.051 1 981 92 92 THR CG2 C 21.406 0.046 1 982 92 92 THR N N 117.462 0.017 1 983 93 93 ILE H H 8.505 0.004 1 984 93 93 ILE HA H 4.754 0.005 1 985 93 93 ILE HB H 1.936 0.007 1 986 93 93 ILE HG12 H 1.598 0.008 2 987 93 93 ILE HG13 H 1.419 0.016 2 988 93 93 ILE HG2 H 0.909 0.008 1 989 93 93 ILE HD1 H 0.696 0.012 1 990 93 93 ILE C C 175.473 0.000 1 991 93 93 ILE CA C 61.777 0.000 1 992 93 93 ILE CB C 39.068 0.028 1 993 93 93 ILE CG1 C 26.057 0.079 1 994 93 93 ILE CG2 C 17.596 0.021 1 995 93 93 ILE CD1 C 13.488 0.055 1 996 93 93 ILE N N 121.250 0.062 1 997 94 94 LYS H H 8.283 0.007 1 998 94 94 LYS HA H 5.234 0.004 1 999 94 94 LYS HB2 H 1.588 0.007 2 1000 94 94 LYS HB3 H 1.820 0.018 2 1001 94 94 LYS HG2 H 1.586 0.007 2 1002 94 94 LYS HG3 H 1.358 0.010 2 1003 94 94 LYS HD2 H 1.781 0.011 2 1004 94 94 LYS HD3 H 1.593 0.008 2 1005 94 94 LYS C C 174.918 0.000 1 1006 94 94 LYS CA C 53.987 0.022 1 1007 94 94 LYS CB C 36.815 0.087 1 1008 94 94 LYS CG C 24.903 0.099 1 1009 94 94 LYS CD C 29.600 0.139 1 1010 94 94 LYS N N 123.518 0.060 1 1011 95 95 VAL H H 8.741 0.013 1 1012 95 95 VAL HA H 4.720 0.019 1 1013 95 95 VAL HB H 1.766 0.014 1 1014 95 95 VAL HG1 H 0.958 0.015 2 1015 95 95 VAL HG2 H 0.904 0.010 2 1016 95 95 VAL C C 173.732 0.000 1 1017 95 95 VAL CA C 61.177 0.000 1 1018 95 95 VAL CB C 34.651 0.047 1 1019 95 95 VAL CG1 C 21.990 0.074 2 1020 95 95 VAL CG2 C 23.873 0.130 2 1021 95 95 VAL N N 126.852 0.025 1 1022 96 96 SER H H 8.544 0.013 1 1023 96 96 SER HA H 4.562 0.003 1 1024 96 96 SER HB2 H 3.747 0.004 1 1025 96 96 SER HB3 H 3.747 0.004 1 1026 96 96 SER C C 172.921 0.000 1 1027 96 96 SER CA C 56.451 0.126 1 1028 96 96 SER CB C 65.758 0.046 1 1029 96 96 SER N N 118.989 0.043 1 1030 97 97 TYR H H 8.389 0.006 1 1031 97 97 TYR HA H 4.662 0.014 1 1032 97 97 TYR HB2 H 2.634 0.006 2 1033 97 97 TYR HB3 H 3.190 0.014 2 1034 97 97 TYR HD1 H 7.072 0.009 3 1035 97 97 TYR HD2 H 7.072 0.009 3 1036 97 97 TYR HE1 H 6.616 0.007 3 1037 97 97 TYR HE2 H 6.616 0.007 3 1038 97 97 TYR C C 176.921 0.000 1 1039 97 97 TYR CA C 60.940 0.000 1 1040 97 97 TYR CB C 38.414 0.066 1 1041 97 97 TYR CD1 C 133.105 0.149 3 1042 97 97 TYR CD2 C 133.105 0.149 3 1043 97 97 TYR CE1 C 118.373 0.171 3 1044 97 97 TYR CE2 C 118.373 0.171 3 1045 97 97 TYR N N 119.734 0.041 1 1046 98 98 ALA H H 8.714 0.011 1 1047 98 98 ALA HA H 4.234 0.014 1 1048 98 98 ALA HB H 1.326 0.008 1 1049 98 98 ALA C C 177.381 0.000 1 1050 98 98 ALA CA C 52.736 0.069 1 1051 98 98 ALA CB C 19.443 0.078 1 1052 98 98 ALA N N 125.207 0.055 1 1053 99 99 ARG H H 8.702 0.004 1 1054 99 99 ARG N N 120.920 0.049 1 1055 100 100 PRO HA H 4.331 0.005 1 1056 100 100 PRO HB2 H 2.209 0.003 2 1057 100 100 PRO HB3 H 1.828 0.016 2 1058 100 100 PRO HG2 H 1.923 0.008 1 1059 100 100 PRO HG3 H 1.917 0.012 1 1060 100 100 PRO HD2 H 3.602 0.006 2 1061 100 100 PRO HD3 H 3.714 0.004 2 1062 100 100 PRO C C 176.740 0.000 1 1063 100 100 PRO CA C 63.131 0.067 1 1064 100 100 PRO CB C 32.082 0.099 1 1065 100 100 PRO CG C 28.187 0.030 1 1066 100 100 PRO CD C 50.528 0.082 1 1067 101 101 SER H H 8.262 0.004 1 1068 101 101 SER HA H 4.283 0.002 1 1069 101 101 SER HB2 H 3.752 0.015 2 1070 101 101 SER HB3 H 3.718 0.011 2 1071 101 101 SER CA C 58.291 0.113 1 1072 101 101 SER CB C 63.609 0.033 1 stop_ save_