data_18017 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of RRM ; _BMRB_accession_number 18017 _BMRB_flat_file_name bmr18017.str _Entry_type original _Submission_date 2011-10-23 _Accession_date 2011-10-23 _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 Song Zhenwei . . 2 Wu Peiwen . . 3 Zhang Jiahai . . 4 Wu Jihui . . 5 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 512 "13C chemical shifts" 366 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-06 update BMRB 'update entry citation' 2012-08-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the second RRM domain of RBM5 and its unusual binding characters for different RNA targets.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22839758 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Zhenwei . . 2 Wu Peiwen . . 3 Ji Peng . . 4 Zhang Jiahai . . 5 Gong Qingguo . . 6 Wu Jihui . . 7 Shi Yunyu . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6667 _Page_last 6678 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RRM _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RRM $RRM 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_RRM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10518.233 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MGHHHHHHMDTIILRNIAPH TVVDSIMTALSPYASLAVNN IRLIKDKQTQQNRGFAFVQL SSAMDASQLLQILQSLHPPL KIDGKTIGVDFAKSA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 ASP 11 THR 12 ILE 13 ILE 14 LEU 15 ARG 16 ASN 17 ILE 18 ALA 19 PRO 20 HIS 21 THR 22 VAL 23 VAL 24 ASP 25 SER 26 ILE 27 MET 28 THR 29 ALA 30 LEU 31 SER 32 PRO 33 TYR 34 ALA 35 SER 36 LEU 37 ALA 38 VAL 39 ASN 40 ASN 41 ILE 42 ARG 43 LEU 44 ILE 45 LYS 46 ASP 47 LYS 48 GLN 49 THR 50 GLN 51 GLN 52 ASN 53 ARG 54 GLY 55 PHE 56 ALA 57 PHE 58 VAL 59 GLN 60 LEU 61 SER 62 SER 63 ALA 64 MET 65 ASP 66 ALA 67 SER 68 GLN 69 LEU 70 LEU 71 GLN 72 ILE 73 LEU 74 GLN 75 SER 76 LEU 77 HIS 78 PRO 79 PRO 80 LEU 81 LYS 82 ILE 83 ASP 84 GLY 85 LYS 86 THR 87 ILE 88 GLY 89 VAL 90 ASP 91 PHE 92 ALA 93 LYS 94 SER 95 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-03 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LKZ "Solution Structure Of The Second Rrm Domain Of Rbm5" 100.00 95 100.00 100.00 6.34e-61 REF XP_006511938 "PREDICTED: RNA-binding protein 5 isoform X4 [Mus musculus]" 72.63 568 100.00 100.00 2.64e-37 REF XP_006511939 "PREDICTED: RNA-binding protein 5 isoform X4 [Mus musculus]" 72.63 568 100.00 100.00 2.64e-37 REF XP_006712982 "PREDICTED: RNA-binding protein 5 isoform X4 [Homo sapiens]" 72.63 568 100.00 100.00 4.41e-37 REF XP_012373044 "PREDICTED: RNA-binding protein 5, partial [Octodon degus]" 86.32 516 100.00 100.00 3.19e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RRM 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 $RRM 'recombinant technology' . Escherichia coli . 'pET28a modified' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RRM . mM 1.2 1.4 'natural abundance' 'sodium phosphate' 40 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' EDTA 2 mM . . 'natural abundance' 'sodium azide' 1 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 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 2 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' 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_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 pH 6.4 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D H(CCO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' 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 RRM _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 9 9 MET H H 8.419 0.002 1 2 9 9 MET HA H 4.547 0.003 1 3 9 9 MET HB2 H 1.927 0.076 2 4 9 9 MET HB3 H 2.229 0.121 2 5 9 9 MET HG2 H 2.267 0.001 2 6 9 9 MET HG3 H 2.350 0.002 2 7 9 9 MET HE H 1.684 0.004 1 8 9 9 MET C C 174.609 0.156 1 9 9 9 MET CA C 55.517 0.229 1 10 9 9 MET CB C 31.700 0.243 1 11 9 9 MET CG C 31.978 0.035 1 12 9 9 MET CE C 16.381 0.020 1 13 9 9 MET N N 121.271 0.022 1 14 10 10 ASP H H 7.942 0.002 1 15 10 10 ASP HA H 4.451 0.008 1 16 10 10 ASP HB2 H 2.169 0.003 2 17 10 10 ASP HB3 H 3.115 0.005 2 18 10 10 ASP C C 174.682 0.156 1 19 10 10 ASP CA C 53.247 0.097 1 20 10 10 ASP CB C 40.774 0.028 1 21 10 10 ASP N N 117.304 0.039 1 22 11 11 THR H H 7.761 0.002 1 23 11 11 THR HA H 5.468 0.005 1 24 11 11 THR HB H 4.047 0.007 1 25 11 11 THR HG2 H 1.140 0.004 1 26 11 11 THR C C 173.587 0.156 1 27 11 11 THR CA C 61.643 0.100 1 28 11 11 THR CB C 71.689 0.031 1 29 11 11 THR CG2 C 21.045 0.053 1 30 11 11 THR N N 114.819 0.045 1 31 12 12 ILE H H 9.118 0.001 1 32 12 12 ILE HA H 4.938 0.005 1 33 12 12 ILE HB H 1.818 0.005 1 34 12 12 ILE HG12 H 1.070 0.004 2 35 12 12 ILE HG13 H 1.356 0.004 2 36 12 12 ILE HG2 H 0.700 0.005 1 37 12 12 ILE HD1 H 0.644 0.004 1 38 12 12 ILE C C 173.746 0.156 1 39 12 12 ILE CA C 59.086 0.095 1 40 12 12 ILE CB C 41.001 0.084 1 41 12 12 ILE CG1 C 27.108 0.058 1 42 12 12 ILE CG2 C 17.579 0.015 1 43 12 12 ILE CD1 C 13.870 0.131 1 44 12 12 ILE N N 123.626 0.014 1 45 13 13 ILE H H 9.259 0.003 1 46 13 13 ILE HA H 5.166 0.005 1 47 13 13 ILE HB H 1.437 0.004 1 48 13 13 ILE HG12 H 0.656 0.002 2 49 13 13 ILE HG13 H 1.179 0.004 2 50 13 13 ILE HG2 H 0.654 0.005 1 51 13 13 ILE HD1 H 0.515 0.002 1 52 13 13 ILE C C 172.943 0.156 1 53 13 13 ILE CA C 58.488 0.115 1 54 13 13 ILE CB C 41.991 0.071 1 55 13 13 ILE CG1 C 28.551 0.073 1 56 13 13 ILE CG2 C 15.514 0.039 1 57 13 13 ILE CD1 C 13.914 0.045 1 58 13 13 ILE N N 123.263 0.017 1 59 14 14 LEU H H 8.827 0.002 1 60 14 14 LEU HA H 5.174 0.005 1 61 14 14 LEU HB2 H 1.217 0.005 2 62 14 14 LEU HB3 H 1.552 0.004 2 63 14 14 LEU HG H 1.549 0.003 1 64 14 14 LEU HD1 H 0.631 0.004 1 65 14 14 LEU HD2 H 0.644 0.002 1 66 14 14 LEU C C 175.794 0.156 1 67 14 14 LEU CA C 52.268 0.137 1 68 14 14 LEU CB C 43.162 0.054 1 69 14 14 LEU CG C 27.497 0.053 1 70 14 14 LEU CD1 C 25.862 0.059 2 71 14 14 LEU CD2 C 23.792 0.043 2 72 14 14 LEU N N 125.686 0.025 1 73 15 15 ARG H H 9.098 0.002 1 74 15 15 ARG HA H 5.032 0.005 1 75 15 15 ARG HB2 H 1.516 0.005 2 76 15 15 ARG HB3 H 1.782 0.004 2 77 15 15 ARG HG2 H 1.393 0.002 1 78 15 15 ARG HG3 H 1.393 0.002 1 79 15 15 ARG HD2 H 3.041 0.005 1 80 15 15 ARG HD3 H 3.041 0.005 1 81 15 15 ARG C C 175.757 0.156 1 82 15 15 ARG CA C 54.728 0.108 1 83 15 15 ARG CB C 33.973 0.021 1 84 15 15 ARG CG C 28.914 0.020 1 85 15 15 ARG CD C 43.216 0.046 1 86 15 15 ARG N N 120.289 0.017 1 87 16 16 ASN H H 8.272 0.003 1 88 16 16 ASN HA H 4.328 0.002 1 89 16 16 ASN HB2 H 2.756 0.003 2 90 16 16 ASN HB3 H 3.663 0.004 2 91 16 16 ASN HD21 H 6.802 0.001 2 92 16 16 ASN HD22 H 7.968 0.001 2 93 16 16 ASN C C 174.269 0.156 1 94 16 16 ASN CA C 54.080 0.256 1 95 16 16 ASN CB C 38.181 0.072 1 96 16 16 ASN N N 115.598 0.045 1 97 16 16 ASN ND2 N 112.040 0.030 1 98 17 17 ILE H H 7.647 0.007 1 99 17 17 ILE HA H 3.771 0.003 1 100 17 17 ILE HB H 1.093 0.008 1 101 17 17 ILE HG12 H 0.937 0.009 2 102 17 17 ILE HG13 H 1.068 0.005 2 103 17 17 ILE HG2 H 0.808 0.004 1 104 17 17 ILE HD1 H 0.475 0.006 1 105 17 17 ILE C C 176.869 0.156 1 106 17 17 ILE CA C 59.405 0.164 1 107 17 17 ILE CB C 37.678 0.071 1 108 17 17 ILE CG1 C 27.456 0.047 1 109 17 17 ILE CG2 C 16.816 0.050 1 110 17 17 ILE CD1 C 11.831 0.163 1 111 17 17 ILE N N 116.192 0.059 1 112 18 18 ALA H H 9.199 0.002 1 113 18 18 ALA HA H 4.320 0.003 1 114 18 18 ALA HB H 1.489 0.003 1 115 18 18 ALA CA C 51.027 0.012 1 116 18 18 ALA CB C 17.020 0.010 1 117 18 18 ALA N N 131.511 0.014 1 118 19 19 PRO HA H 4.342 0.006 1 119 19 19 PRO HB2 H 2.350 0.006 2 120 19 19 PRO HB3 H 1.843 0.009 2 121 19 19 PRO HG2 H 2.130 0.004 1 122 19 19 PRO HG3 H 2.130 0.004 1 123 19 19 PRO HD2 H 3.854 0.004 1 124 19 19 PRO HD3 H 3.854 0.004 1 125 19 19 PRO C C 176.909 0.156 1 126 19 19 PRO CA C 65.557 0.076 1 127 19 19 PRO CB C 32.463 0.058 1 128 19 19 PRO CG C 27.590 0.054 1 129 19 19 PRO CD C 50.678 0.011 1 130 20 20 HIS H H 7.984 0.005 1 131 20 20 HIS HA H 4.777 0.006 1 132 20 20 HIS HB2 H 3.024 0.005 2 133 20 20 HIS HB3 H 3.180 0.002 2 134 20 20 HIS C C 175.678 0.156 1 135 20 20 HIS CA C 55.177 0.096 1 136 20 20 HIS CB C 30.529 0.022 1 137 20 20 HIS N N 109.918 0.071 1 138 21 21 THR H H 6.827 0.003 1 139 21 21 THR HA H 4.070 0.006 1 140 21 21 THR HB H 3.444 0.005 1 141 21 21 THR HG2 H 1.047 0.004 1 142 21 21 THR C C 174.076 0.156 1 143 21 21 THR CA C 64.336 0.153 1 144 21 21 THR CB C 69.361 0.073 1 145 21 21 THR CG2 C 23.261 0.084 1 146 21 21 THR N N 121.160 0.017 1 147 22 22 VAL H H 8.304 0.003 1 148 22 22 VAL HA H 4.720 0.004 1 149 22 22 VAL HB H 2.502 0.004 1 150 22 22 VAL HG1 H 1.053 0.006 1 151 22 22 VAL HG2 H 1.008 0.003 1 152 22 22 VAL C C 177.937 0.156 1 153 22 22 VAL CA C 58.985 0.125 1 154 22 22 VAL CB C 34.028 0.029 1 155 22 22 VAL CG1 C 21.719 0.066 2 156 22 22 VAL CG2 C 18.781 0.010 2 157 22 22 VAL N N 119.483 0.036 1 158 23 23 VAL H H 8.860 0.003 1 159 23 23 VAL HA H 3.476 0.004 1 160 23 23 VAL HB H 2.104 0.003 1 161 23 23 VAL HG1 H 1.084 0.009 1 162 23 23 VAL HG2 H 1.023 0.004 1 163 23 23 VAL C C 177.840 0.156 1 164 23 23 VAL CA C 67.171 0.114 1 165 23 23 VAL CB C 31.654 0.044 1 166 23 23 VAL CG1 C 23.148 0.009 2 167 23 23 VAL CG2 C 20.972 0.019 2 168 23 23 VAL N N 122.330 0.013 1 169 24 24 ASP H H 8.798 0.002 1 170 24 24 ASP HA H 4.324 0.002 1 171 24 24 ASP HB2 H 2.539 0.006 2 172 24 24 ASP HB3 H 2.614 0.001 2 173 24 24 ASP C C 178.139 0.156 1 174 24 24 ASP CA C 57.508 0.059 1 175 24 24 ASP CB C 40.618 0.035 1 176 24 24 ASP N N 118.929 0.030 1 177 25 25 SER H H 7.522 0.002 1 178 25 25 SER HA H 4.343 0.006 1 179 25 25 SER HB2 H 3.837 0.003 2 180 25 25 SER HB3 H 4.070 0.008 2 181 25 25 SER C C 177.038 0.156 1 182 25 25 SER CA C 61.002 0.123 1 183 25 25 SER CB C 62.116 0.086 1 184 25 25 SER N N 113.808 0.051 1 185 26 26 ILE H H 7.360 0.002 1 186 26 26 ILE HA H 3.580 0.003 1 187 26 26 ILE HB H 2.020 0.007 1 188 26 26 ILE HG12 H 0.687 0.001 2 189 26 26 ILE HG13 H 1.606 0.004 2 190 26 26 ILE HG2 H 0.653 0.007 1 191 26 26 ILE HD1 H 0.627 0.005 1 192 26 26 ILE C C 176.635 0.156 1 193 26 26 ILE CA C 65.165 0.166 1 194 26 26 ILE CB C 37.504 0.118 1 195 26 26 ILE CG1 C 28.346 0.080 1 196 26 26 ILE CG2 C 17.570 0.155 1 197 26 26 ILE CD1 C 14.290 0.024 1 198 26 26 ILE N N 122.519 0.012 1 199 27 27 MET H H 8.071 0.002 1 200 27 27 MET HA H 3.923 0.007 1 201 27 27 MET HB2 H 2.036 0.012 2 202 27 27 MET HB3 H 2.292 0.053 2 203 27 27 MET HG2 H 2.375 0.004 2 204 27 27 MET HG3 H 2.488 0.002 2 205 27 27 MET HE H 2.003 0.003 1 206 27 27 MET C C 179.299 0.156 1 207 27 27 MET CA C 58.969 0.122 1 208 27 27 MET CB C 31.962 0.077 1 209 27 27 MET CG C 32.046 0.032 1 210 27 27 MET CE C 16.799 0.015 1 211 27 27 MET N N 118.314 0.033 1 212 28 28 THR H H 8.495 0.004 1 213 28 28 THR HA H 3.909 0.001 1 214 28 28 THR HB H 4.136 0.002 1 215 28 28 THR HG2 H 1.250 0.002 1 216 28 28 THR C C 176.593 0.156 1 217 28 28 THR CA C 66.572 0.151 1 218 28 28 THR CB C 68.691 0.056 1 219 28 28 THR CG2 C 21.945 0.123 1 220 28 28 THR N N 115.656 0.050 1 221 29 29 ALA H H 7.502 0.005 1 222 29 29 ALA HA H 4.206 0.002 1 223 29 29 ALA HB H 1.517 0.004 1 224 29 29 ALA C C 178.294 0.156 1 225 29 29 ALA CA C 54.413 0.131 1 226 29 29 ALA CB C 19.139 0.084 1 227 29 29 ALA N N 122.758 0.025 1 228 30 30 LEU H H 7.632 0.004 1 229 30 30 LEU HA H 4.626 0.006 1 230 30 30 LEU HB2 H 1.584 0.007 2 231 30 30 LEU HB3 H 1.808 0.006 2 232 30 30 LEU HG H 1.935 0.008 1 233 30 30 LEU HD1 H 0.770 0.028 1 234 30 30 LEU HD2 H 0.838 0.026 1 235 30 30 LEU C C 177.647 0.156 1 236 30 30 LEU CA C 55.298 0.018 1 237 30 30 LEU CB C 43.136 0.077 1 238 30 30 LEU CG C 27.901 0.068 1 239 30 30 LEU CD1 C 26.087 0.022 2 240 30 30 LEU CD2 C 24.338 0.167 2 241 30 30 LEU N N 111.753 0.070 1 242 31 31 SER H H 7.959 0.003 1 243 31 31 SER HA H 4.593 0.003 1 244 31 31 SER HB2 H 4.120 0.004 1 245 31 31 SER HB3 H 4.120 0.004 1 246 31 31 SER CA C 62.769 0.003 1 247 31 31 SER CB C 63.014 0.005 1 248 31 31 SER N N 117.879 0.046 1 249 32 32 PRO HA H 4.167 0.001 1 250 32 32 PRO HB2 H 1.925 0.003 2 251 32 32 PRO HB3 H 0.055 0.002 2 252 32 32 PRO HG2 H 1.554 0.004 2 253 32 32 PRO HG3 H 1.618 0.008 2 254 32 32 PRO HD2 H 2.990 0.003 2 255 32 32 PRO HD3 H 3.803 0.005 2 256 32 32 PRO C C 176.529 0.156 1 257 32 32 PRO CA C 64.668 0.119 1 258 32 32 PRO CB C 30.522 0.034 1 259 32 32 PRO CG C 28.053 0.045 1 260 32 32 PRO CD C 51.255 0.062 1 261 33 33 TYR H H 7.763 0.002 1 262 33 33 TYR HA H 4.619 0.004 1 263 33 33 TYR HB2 H 2.585 0.007 2 264 33 33 TYR HB3 H 3.214 0.005 2 265 33 33 TYR HD1 H 7.019 0.004 3 266 33 33 TYR HD2 H 7.025 0.001 3 267 33 33 TYR HE1 H 6.760 0.002 3 268 33 33 TYR HE2 H 6.758 0.002 3 269 33 33 TYR C C 174.870 0.156 1 270 33 33 TYR CA C 56.724 0.066 1 271 33 33 TYR CB C 40.679 0.037 1 272 33 33 TYR N N 113.088 0.031 1 273 34 34 ALA H H 7.893 0.002 1 274 34 34 ALA HA H 4.475 0.001 1 275 34 34 ALA HB H 1.266 0.004 1 276 34 34 ALA C C 174.951 0.156 1 277 34 34 ALA CA C 51.497 0.081 1 278 34 34 ALA CB C 22.465 0.045 1 279 34 34 ALA N N 120.153 0.031 1 280 35 35 SER H H 8.524 0.003 1 281 35 35 SER HA H 4.552 0.003 1 282 35 35 SER HB2 H 3.741 0.002 2 283 35 35 SER HB3 H 3.833 0.002 2 284 35 35 SER C C 173.636 0.156 1 285 35 35 SER CA C 57.074 0.167 1 286 35 35 SER CB C 62.425 0.109 1 287 35 35 SER N N 116.020 0.050 1 288 36 36 LEU H H 8.087 0.006 1 289 36 36 LEU HA H 4.612 0.005 1 290 36 36 LEU HB2 H 1.372 0.006 2 291 36 36 LEU HB3 H 1.602 0.006 2 292 36 36 LEU HG H 1.419 0.010 1 293 36 36 LEU HD1 H 0.729 0.002 1 294 36 36 LEU HD2 H 0.733 0.002 1 295 36 36 LEU C C 174.412 0.156 1 296 36 36 LEU CA C 53.671 0.191 1 297 36 36 LEU CB C 44.941 0.091 1 298 36 36 LEU CG C 26.980 0.185 1 299 36 36 LEU CD1 C 27.100 0.020 2 300 36 36 LEU CD2 C 24.167 0.015 2 301 36 36 LEU N N 126.128 0.016 1 302 37 37 ALA H H 8.295 0.002 1 303 37 37 ALA HA H 4.713 0.004 1 304 37 37 ALA HB H 1.417 0.004 1 305 37 37 ALA C C 178.657 0.156 1 306 37 37 ALA CA C 50.220 0.126 1 307 37 37 ALA CB C 21.462 0.117 1 308 37 37 ALA N N 122.973 0.013 1 309 38 38 VAL H H 8.650 0.003 1 310 38 38 VAL HA H 3.790 0.005 1 311 38 38 VAL HB H 2.100 0.003 1 312 38 38 VAL HG1 H 1.002 0.005 1 313 38 38 VAL HG2 H 1.030 0.009 1 314 38 38 VAL CA C 66.004 0.126 1 315 38 38 VAL CB C 31.690 0.110 1 316 38 38 VAL CG1 C 20.940 0.008 2 317 38 38 VAL CG2 C 21.485 0.303 2 318 38 38 VAL N N 120.371 0.012 1 319 39 39 ASN H H 8.091 0.003 1 320 39 39 ASN HA H 4.614 0.006 1 321 39 39 ASN HB2 H 2.755 0.001 2 322 39 39 ASN HB3 H 2.790 0.003 2 323 39 39 ASN HD21 H 6.854 0.002 2 324 39 39 ASN HD22 H 7.617 0.002 2 325 39 39 ASN C C 175.715 0.156 1 326 39 39 ASN CA C 54.439 0.066 1 327 39 39 ASN CB C 37.464 0.068 1 328 39 39 ASN N N 114.240 0.046 1 329 39 39 ASN ND2 N 112.927 0.026 1 330 40 40 ASN H H 8.132 0.002 1 331 40 40 ASN HA H 4.864 0.006 1 332 40 40 ASN HB2 H 2.855 0.004 2 333 40 40 ASN HB3 H 3.650 0.007 2 334 40 40 ASN HD21 H 6.940 0.001 2 335 40 40 ASN HD22 H 7.735 0.005 2 336 40 40 ASN C C 173.459 0.156 1 337 40 40 ASN CA C 54.519 0.117 1 338 40 40 ASN CB C 40.087 0.028 1 339 40 40 ASN N N 116.388 0.028 1 340 40 40 ASN ND2 N 110.478 0.043 1 341 41 41 ILE H H 7.685 0.002 1 342 41 41 ILE HA H 4.869 0.006 1 343 41 41 ILE HB H 1.916 0.006 1 344 41 41 ILE HG12 H 0.906 0.004 2 345 41 41 ILE HG13 H 1.601 0.007 2 346 41 41 ILE HG2 H 0.726 0.003 1 347 41 41 ILE HD1 H 0.745 0.003 1 348 41 41 ILE C C 174.445 0.156 1 349 41 41 ILE CA C 60.182 0.106 1 350 41 41 ILE CB C 39.408 0.045 1 351 41 41 ILE CG1 C 27.736 0.027 1 352 41 41 ILE CG2 C 17.772 0.027 1 353 41 41 ILE CD1 C 14.320 0.032 1 354 41 41 ILE N N 119.763 0.019 1 355 42 42 ARG H H 9.212 0.003 1 356 42 42 ARG HA H 4.734 0.004 1 357 42 42 ARG HB2 H 1.877 0.002 2 358 42 42 ARG HB3 H 1.926 0.156 2 359 42 42 ARG HG2 H 1.577 0.004 2 360 42 42 ARG HG3 H 1.648 0.006 2 361 42 42 ARG HD2 H 3.199 0.007 2 362 42 42 ARG HD3 H 3.233 0.002 2 363 42 42 ARG C C 174.592 0.156 1 364 42 42 ARG CA C 54.692 0.131 1 365 42 42 ARG CB C 32.280 0.020 1 366 42 42 ARG CG C 27.164 0.031 1 367 42 42 ARG CD C 43.609 0.050 1 368 42 42 ARG N N 126.605 0.014 1 369 43 43 LEU H H 8.903 0.002 1 370 43 43 LEU HA H 4.319 0.002 1 371 43 43 LEU HB2 H 1.049 0.007 2 372 43 43 LEU HB3 H 1.751 0.008 2 373 43 43 LEU HG H 1.272 0.006 1 374 43 43 LEU HD1 H 0.722 0.004 1 375 43 43 LEU HD2 H 0.655 0.008 1 376 43 43 LEU C C 175.289 0.156 1 377 43 43 LEU CA C 54.011 0.169 1 378 43 43 LEU CB C 43.209 0.105 1 379 43 43 LEU CG C 27.081 0.142 1 380 43 43 LEU CD1 C 25.883 0.024 2 381 43 43 LEU CD2 C 24.612 0.023 2 382 43 43 LEU N N 127.710 0.031 1 383 44 44 ILE H H 6.868 0.005 1 384 44 44 ILE HA H 4.099 0.003 1 385 44 44 ILE HB H 1.302 0.006 1 386 44 44 ILE HG12 H 1.421 0.005 1 387 44 44 ILE HG13 H 1.421 0.005 1 388 44 44 ILE HG2 H 0.805 0.004 1 389 44 44 ILE HD1 H 0.787 0.003 1 390 44 44 ILE C C 176.243 0.156 1 391 44 44 ILE CA C 59.798 0.164 1 392 44 44 ILE CB C 35.484 0.102 1 393 44 44 ILE CG1 C 27.029 0.034 1 394 44 44 ILE CG2 C 17.597 0.036 1 395 44 44 ILE CD1 C 9.456 0.029 1 396 44 44 ILE N N 124.488 0.028 1 397 45 45 LYS H H 9.033 0.003 1 398 45 45 LYS HA H 4.709 0.007 1 399 45 45 LYS HB2 H 1.385 0.005 2 400 45 45 LYS HB3 H 1.640 0.008 2 401 45 45 LYS HG2 H 1.318 0.007 1 402 45 45 LYS HG3 H 1.318 0.007 1 403 45 45 LYS HD2 H 1.399 0.003 2 404 45 45 LYS HD3 H 1.523 0.001 2 405 45 45 LYS HE2 H 2.846 0.009 2 406 45 45 LYS HE3 H 2.968 0.015 2 407 45 45 LYS C C 176.145 0.156 1 408 45 45 LYS CA C 54.578 0.116 1 409 45 45 LYS CB C 35.087 0.017 1 410 45 45 LYS CG C 24.566 0.004 1 411 45 45 LYS CD C 28.606 0.031 1 412 45 45 LYS CE C 42.182 0.162 1 413 45 45 LYS N N 129.531 0.010 1 414 46 46 ASP H H 8.645 0.002 1 415 46 46 ASP HA H 4.526 0.002 1 416 46 46 ASP HB2 H 2.320 0.002 2 417 46 46 ASP HB3 H 3.008 0.006 2 418 46 46 ASP C C 177.108 0.156 1 419 46 46 ASP CA C 53.859 0.223 1 420 46 46 ASP CB C 42.891 0.048 1 421 46 46 ASP N N 123.192 0.017 1 422 47 47 LYS H H 8.915 0.002 1 423 47 47 LYS HA H 3.983 0.003 1 424 47 47 LYS HB2 H 1.869 0.002 1 425 47 47 LYS HB3 H 1.869 0.002 1 426 47 47 LYS HG2 H 1.485 0.004 1 427 47 47 LYS HG3 H 1.485 0.004 1 428 47 47 LYS HD2 H 1.701 0.001 1 429 47 47 LYS HD3 H 1.701 0.001 1 430 47 47 LYS HE2 H 3.007 0.004 1 431 47 47 LYS HE3 H 3.007 0.004 1 432 47 47 LYS C C 177.408 0.156 1 433 47 47 LYS CA C 58.805 0.124 1 434 47 47 LYS CB C 32.396 0.049 1 435 47 47 LYS CG C 25.102 0.047 1 436 47 47 LYS CD C 29.057 0.115 1 437 47 47 LYS CE C 41.855 0.121 1 438 47 47 LYS N N 126.940 0.019 1 439 48 48 GLN H H 8.615 0.004 1 440 48 48 GLN HA H 4.316 0.005 1 441 48 48 GLN HB2 H 2.196 0.004 1 442 48 48 GLN HB3 H 2.196 0.004 1 443 48 48 GLN HG2 H 2.375 0.006 1 444 48 48 GLN HG3 H 2.375 0.006 1 445 48 48 GLN HE21 H 6.873 0.001 2 446 48 48 GLN HE22 H 7.612 0.002 2 447 48 48 GLN C C 177.822 0.156 1 448 48 48 GLN CA C 57.946 0.139 1 449 48 48 GLN CB C 29.352 0.221 1 450 48 48 GLN CG C 34.334 0.083 1 451 48 48 GLN N N 116.852 0.021 1 452 48 48 GLN NE2 N 112.373 0.033 1 453 49 49 THR H H 8.148 0.002 1 454 49 49 THR HA H 4.337 0.007 1 455 49 49 THR HB H 4.335 0.002 1 456 49 49 THR HG2 H 1.177 0.002 1 457 49 49 THR C C 175.848 0.156 1 458 49 49 THR CA C 61.996 0.162 1 459 49 49 THR CB C 70.662 0.049 1 460 49 49 THR CG2 C 21.111 0.125 1 461 49 49 THR N N 108.192 0.078 1 462 50 50 GLN H H 8.256 0.004 1 463 50 50 GLN HA H 3.898 0.004 1 464 50 50 GLN HB2 H 2.323 0.005 2 465 50 50 GLN HB3 H 2.372 0.004 2 466 50 50 GLN HG2 H 2.240 0.039 1 467 50 50 GLN HG3 H 2.240 0.039 1 468 50 50 GLN HE21 H 6.794 0.002 2 469 50 50 GLN HE22 H 7.437 0.156 2 470 50 50 GLN C C 174.618 0.156 1 471 50 50 GLN CA C 57.397 0.112 1 472 50 50 GLN CB C 26.124 0.060 1 473 50 50 GLN CG C 33.853 0.061 1 474 50 50 GLN N N 114.467 0.059 1 475 50 50 GLN NE2 N 113.374 0.016 1 476 51 51 GLN H H 7.769 0.002 1 477 51 51 GLN HA H 4.519 0.004 1 478 51 51 GLN HB2 H 1.809 0.005 2 479 51 51 GLN HB3 H 2.031 0.003 2 480 51 51 GLN HG2 H 2.204 0.002 2 481 51 51 GLN HG3 H 2.309 0.005 2 482 51 51 GLN HE21 H 6.855 0.001 2 483 51 51 GLN HE22 H 7.480 0.001 2 484 51 51 GLN C C 175.799 0.156 1 485 51 51 GLN CA C 54.428 0.105 1 486 51 51 GLN CB C 30.296 0.126 1 487 51 51 GLN CG C 33.936 0.047 1 488 51 51 GLN N N 116.721 0.040 1 489 51 51 GLN NE2 N 111.766 0.037 1 490 52 52 ASN H H 8.830 0.002 1 491 52 52 ASN HA H 4.708 0.004 1 492 52 52 ASN HB2 H 2.574 0.002 2 493 52 52 ASN HB3 H 3.020 0.007 2 494 52 52 ASN HD21 H 7.315 0.002 2 495 52 52 ASN HD22 H 7.887 0.002 2 496 52 52 ASN C C 176.894 0.156 1 497 52 52 ASN CA C 53.998 0.088 1 498 52 52 ASN CB C 37.331 0.088 1 499 52 52 ASN N N 119.547 0.022 1 500 52 52 ASN ND2 N 114.056 0.033 1 501 53 53 ARG H H 8.420 0.002 1 502 53 53 ARG HA H 4.203 0.004 1 503 53 53 ARG HB2 H 1.190 0.003 2 504 53 53 ARG HB3 H 1.840 0.003 2 505 53 53 ARG HG2 H 1.594 0.004 1 506 53 53 ARG HG3 H 1.594 0.004 1 507 53 53 ARG HD2 H 3.155 0.001 2 508 53 53 ARG HD3 H 3.229 0.003 2 509 53 53 ARG HE H 7.319 0.003 1 510 53 53 ARG C C 176.564 0.156 1 511 53 53 ARG CA C 57.098 0.123 1 512 53 53 ARG CB C 30.886 0.054 1 513 53 53 ARG CG C 27.695 0.058 1 514 53 53 ARG CD C 42.874 0.055 1 515 53 53 ARG N N 121.726 0.028 1 516 54 54 GLY H H 8.700 0.004 1 517 54 54 GLY HA2 H 3.942 0.004 2 518 54 54 GLY HA3 H 4.555 0.008 2 519 54 54 GLY C C 172.016 0.156 1 520 54 54 GLY CA C 44.902 0.150 1 521 54 54 GLY N N 104.268 0.069 1 522 55 55 PHE H H 6.721 0.004 1 523 55 55 PHE HA H 5.969 0.012 1 524 55 55 PHE HB2 H 2.697 0.003 2 525 55 55 PHE HB3 H 3.000 0.008 2 526 55 55 PHE HD1 H 6.691 0.002 3 527 55 55 PHE HD2 H 6.693 0.156 3 528 55 55 PHE C C 174.358 0.156 1 529 55 55 PHE CA C 53.939 0.109 1 530 55 55 PHE CB C 42.087 0.056 1 531 55 55 PHE N N 114.641 0.032 1 532 56 56 ALA H H 8.979 0.002 1 533 56 56 ALA HA H 5.095 0.007 1 534 56 56 ALA HB H 1.045 0.006 1 535 56 56 ALA C C 174.558 0.156 1 536 56 56 ALA CA C 49.927 0.199 1 537 56 56 ALA CB C 22.945 0.072 1 538 56 56 ALA N N 122.120 0.005 1 539 57 57 PHE H H 8.778 0.003 1 540 57 57 PHE HA H 5.511 0.004 1 541 57 57 PHE HB2 H 2.826 0.003 2 542 57 57 PHE HB3 H 2.918 0.003 2 543 57 57 PHE HD1 H 7.104 0.004 3 544 57 57 PHE HD2 H 7.099 0.156 3 545 57 57 PHE HE1 H 7.107 0.156 3 546 57 57 PHE HE2 H 7.105 0.156 3 547 57 57 PHE C C 175.516 0.156 1 548 57 57 PHE CA C 56.253 0.109 1 549 57 57 PHE CB C 41.611 0.055 1 550 57 57 PHE N N 118.763 0.026 1 551 58 58 VAL H H 9.312 0.003 1 552 58 58 VAL HA H 4.781 0.007 1 553 58 58 VAL HB H 1.920 0.004 1 554 58 58 VAL HG1 H 0.706 0.001 1 555 58 58 VAL HG2 H 0.696 0.002 1 556 58 58 VAL C C 173.444 0.156 1 557 58 58 VAL CA C 61.179 0.198 1 558 58 58 VAL CB C 33.526 0.152 1 559 58 58 VAL CG1 C 21.656 0.010 2 560 58 58 VAL CG2 C 20.578 0.012 2 561 58 58 VAL N N 123.023 0.012 1 562 59 59 GLN H H 8.907 0.002 1 563 59 59 GLN HA H 4.888 0.008 1 564 59 59 GLN HB2 H 1.803 0.002 2 565 59 59 GLN HB3 H 2.099 0.009 2 566 59 59 GLN HG2 H 2.206 0.005 2 567 59 59 GLN HG3 H 2.266 0.004 2 568 59 59 GLN HE21 H 6.582 0.156 2 569 59 59 GLN HE22 H 7.721 0.001 2 570 59 59 GLN C C 174.677 0.156 1 571 59 59 GLN CA C 55.204 0.164 1 572 59 59 GLN CB C 30.326 0.188 1 573 59 59 GLN CG C 33.350 0.059 1 574 59 59 GLN N N 129.498 0.021 1 575 59 59 GLN NE2 N 112.619 0.023 1 576 60 60 LEU H H 8.774 0.002 1 577 60 60 LEU HA H 4.862 0.005 1 578 60 60 LEU HB2 H 1.855 0.006 2 579 60 60 LEU HB3 H 2.190 0.005 2 580 60 60 LEU HG H 1.669 0.005 1 581 60 60 LEU HD1 H 0.944 0.001 1 582 60 60 LEU HD2 H 0.922 0.007 1 583 60 60 LEU C C 177.248 0.156 1 584 60 60 LEU CA C 53.243 0.106 1 585 60 60 LEU CB C 41.995 0.041 1 586 60 60 LEU CG C 29.258 0.026 1 587 60 60 LEU CD1 C 25.241 0.033 2 588 60 60 LEU CD2 C 23.954 0.017 2 589 60 60 LEU N N 127.718 0.019 1 590 61 61 SER H H 8.792 0.002 1 591 61 61 SER HA H 4.192 0.002 1 592 61 61 SER HB2 H 3.966 0.001 2 593 61 61 SER HB3 H 4.009 0.002 2 594 61 61 SER C C 173.839 0.156 1 595 61 61 SER CA C 60.890 0.168 1 596 61 61 SER CB C 63.642 0.125 1 597 61 61 SER N N 112.701 0.067 1 598 62 62 SER H H 7.550 0.002 1 599 62 62 SER HA H 4.770 0.002 1 600 62 62 SER HB2 H 4.044 0.004 2 601 62 62 SER HB3 H 4.172 0.004 2 602 62 62 SER C C 174.043 0.156 1 603 62 62 SER CA C 56.839 0.125 1 604 62 62 SER CB C 66.356 0.073 1 605 62 62 SER N N 110.256 0.075 1 606 63 63 ALA H H 9.151 0.003 1 607 63 63 ALA HA H 4.384 0.004 1 608 63 63 ALA HB H 1.363 0.005 1 609 63 63 ALA C C 180.168 0.156 1 610 63 63 ALA CA C 54.544 0.089 1 611 63 63 ALA CB C 18.284 0.017 1 612 63 63 ALA N N 125.064 0.014 1 613 64 64 MET H H 8.423 0.003 1 614 64 64 MET HA H 4.270 0.004 1 615 64 64 MET HB2 H 2.064 0.004 2 616 64 64 MET HB3 H 2.578 0.004 2 617 64 64 MET HG2 H 2.059 0.001 1 618 64 64 MET HG3 H 2.059 0.001 1 619 64 64 MET HE H 2.079 0.156 1 620 64 64 MET C C 178.312 0.156 1 621 64 64 MET CA C 58.653 0.134 1 622 64 64 MET CB C 32.010 0.145 1 623 64 64 MET CG C 31.642 0.008 1 624 64 64 MET CE C 16.902 0.156 1 625 64 64 MET N N 119.416 0.047 1 626 65 65 ASP H H 7.984 0.004 1 627 65 65 ASP HA H 4.415 0.004 1 628 65 65 ASP HB2 H 2.701 0.003 1 629 65 65 ASP HB3 H 2.701 0.003 1 630 65 65 ASP C C 179.109 0.156 1 631 65 65 ASP CA C 57.239 0.160 1 632 65 65 ASP CB C 40.947 0.040 1 633 65 65 ASP N N 120.309 0.029 1 634 66 66 ALA H H 8.023 0.004 1 635 66 66 ALA HA H 4.027 0.003 1 636 66 66 ALA HB H 1.686 0.007 1 637 66 66 ALA C C 178.172 0.156 1 638 66 66 ALA CA C 55.789 0.085 1 639 66 66 ALA CB C 18.267 0.023 1 640 66 66 ALA N N 122.883 0.017 1 641 67 67 SER H H 8.562 0.003 1 642 67 67 SER HA H 4.228 0.020 1 643 67 67 SER HB2 H 4.135 0.002 2 644 67 67 SER HB3 H 4.185 0.156 2 645 67 67 SER C C 177.181 0.156 1 646 67 67 SER CA C 62.615 0.039 1 647 67 67 SER CB C 62.644 0.079 1 648 67 67 SER N N 112.975 0.066 1 649 68 68 GLN H H 8.175 0.005 1 650 68 68 GLN HA H 4.093 0.002 1 651 68 68 GLN HB2 H 2.144 0.003 2 652 68 68 GLN HB3 H 2.224 0.002 2 653 68 68 GLN HG2 H 2.410 0.002 2 654 68 68 GLN HG3 H 2.552 0.005 2 655 68 68 GLN HE21 H 6.877 0.002 2 656 68 68 GLN HE22 H 7.442 0.001 2 657 68 68 GLN C C 178.197 0.156 1 658 68 68 GLN CA C 58.937 0.124 1 659 68 68 GLN CB C 28.564 0.091 1 660 68 68 GLN CG C 34.266 0.058 1 661 68 68 GLN N N 120.520 0.013 1 662 68 68 GLN NE2 N 111.730 0.036 1 663 69 69 LEU H H 7.924 0.003 1 664 69 69 LEU HA H 4.194 0.003 1 665 69 69 LEU HB2 H 1.628 0.007 2 666 69 69 LEU HB3 H 1.827 0.006 2 667 69 69 LEU HG H 1.380 0.005 1 668 69 69 LEU HD1 H 0.854 0.007 1 669 69 69 LEU HD2 H 0.951 0.004 1 670 69 69 LEU C C 177.898 0.156 1 671 69 69 LEU CA C 57.533 0.103 1 672 69 69 LEU CB C 40.602 0.036 1 673 69 69 LEU CG C 27.104 0.187 1 674 69 69 LEU CD1 C 26.822 0.033 2 675 69 69 LEU CD2 C 23.550 0.014 2 676 69 69 LEU N N 119.631 0.018 1 677 70 70 LEU H H 8.405 0.003 1 678 70 70 LEU HA H 3.562 0.005 1 679 70 70 LEU HB2 H 1.215 0.003 2 680 70 70 LEU HB3 H 1.541 0.006 2 681 70 70 LEU HG H 1.145 0.016 1 682 70 70 LEU HD1 H 0.300 0.003 1 683 70 70 LEU HD2 H 0.156 0.002 1 684 70 70 LEU C C 177.977 0.156 1 685 70 70 LEU CA C 59.204 0.045 1 686 70 70 LEU CB C 41.189 0.037 1 687 70 70 LEU CG C 26.380 0.015 1 688 70 70 LEU CD1 C 25.052 0.012 2 689 70 70 LEU CD2 C 24.818 0.021 2 690 70 70 LEU N N 119.649 0.027 1 691 71 71 GLN H H 7.768 0.003 1 692 71 71 GLN HA H 3.938 0.003 1 693 71 71 GLN HB2 H 2.138 0.005 1 694 71 71 GLN HB3 H 2.138 0.005 1 695 71 71 GLN HG2 H 2.326 0.006 2 696 71 71 GLN HG3 H 2.508 0.012 2 697 71 71 GLN HE21 H 6.807 0.001 2 698 71 71 GLN HE22 H 7.313 0.156 2 699 71 71 GLN C C 179.411 0.156 1 700 71 71 GLN CA C 59.029 0.126 1 701 71 71 GLN CB C 28.425 0.080 1 702 71 71 GLN CG C 34.118 0.069 1 703 71 71 GLN N N 116.221 0.050 1 704 71 71 GLN NE2 N 111.526 0.052 1 705 72 72 ILE H H 7.813 0.004 1 706 72 72 ILE HA H 3.605 0.002 1 707 72 72 ILE HB H 1.907 0.004 1 708 72 72 ILE HG12 H 1.102 0.007 2 709 72 72 ILE HG13 H 1.785 0.009 2 710 72 72 ILE HG2 H 0.597 0.004 1 711 72 72 ILE HD1 H 0.957 0.005 1 712 72 72 ILE C C 179.379 0.156 1 713 72 72 ILE CA C 64.659 0.108 1 714 72 72 ILE CB C 38.253 0.101 1 715 72 72 ILE CG1 C 29.180 0.094 1 716 72 72 ILE CG2 C 16.974 0.032 1 717 72 72 ILE CD1 C 13.584 0.016 1 718 72 72 ILE N N 120.460 0.020 1 719 73 73 LEU H H 8.559 0.002 1 720 73 73 LEU HA H 3.796 0.002 1 721 73 73 LEU HB2 H 1.224 0.021 2 722 73 73 LEU HB3 H 1.815 0.007 2 723 73 73 LEU HG H 1.912 0.006 1 724 73 73 LEU HD1 H 0.679 0.009 1 725 73 73 LEU HD2 H 0.522 0.004 1 726 73 73 LEU C C 179.986 0.156 1 727 73 73 LEU CA C 57.497 0.118 1 728 73 73 LEU CB C 41.805 0.024 1 729 73 73 LEU CG C 26.066 0.056 1 730 73 73 LEU CD1 C 22.327 0.019 2 731 73 73 LEU CD2 C 22.148 0.008 2 732 73 73 LEU N N 117.930 0.029 1 733 74 74 GLN H H 8.532 0.001 1 734 74 74 GLN HA H 4.078 0.002 1 735 74 74 GLN HB2 H 2.038 0.004 1 736 74 74 GLN HB3 H 2.038 0.004 1 737 74 74 GLN HG2 H 2.349 0.002 2 738 74 74 GLN HG3 H 2.557 0.004 2 739 74 74 GLN HE21 H 6.877 0.001 2 740 74 74 GLN HE22 H 7.120 0.002 2 741 74 74 GLN C C 177.298 0.156 1 742 74 74 GLN CA C 58.250 0.121 1 743 74 74 GLN CB C 28.302 0.107 1 744 74 74 GLN CG C 34.534 0.073 1 745 74 74 GLN N N 115.826 0.030 1 746 74 74 GLN NE2 N 110.495 0.035 1 747 75 75 SER H H 7.440 0.002 1 748 75 75 SER HA H 4.507 0.003 1 749 75 75 SER HB2 H 3.970 0.005 1 750 75 75 SER HB3 H 3.970 0.005 1 751 75 75 SER C C 173.692 0.156 1 752 75 75 SER CA C 58.407 0.088 1 753 75 75 SER CB C 64.275 0.100 1 754 75 75 SER N N 113.277 0.068 1 755 76 76 LEU H H 6.786 0.002 1 756 76 76 LEU HA H 3.987 0.003 1 757 76 76 LEU HB2 H 1.527 0.007 2 758 76 76 LEU HB3 H 1.629 0.002 2 759 76 76 LEU HG H 1.917 0.003 1 760 76 76 LEU HD1 H 0.712 0.006 1 761 76 76 LEU HD2 H 0.672 0.003 1 762 76 76 LEU C C 176.401 0.156 1 763 76 76 LEU CA C 56.010 0.120 1 764 76 76 LEU CB C 42.701 0.029 1 765 76 76 LEU CG C 25.649 0.070 1 766 76 76 LEU CD1 C 25.446 0.034 2 767 76 76 LEU CD2 C 22.334 0.053 2 768 76 76 LEU N N 123.030 0.015 1 769 77 77 HIS H H 8.357 0.003 1 770 77 77 HIS HA H 4.493 0.002 1 771 77 77 HIS HB2 H 2.972 0.006 2 772 77 77 HIS HB3 H 3.050 0.005 2 773 77 77 HIS CA C 53.740 0.156 1 774 77 77 HIS CB C 31.580 0.091 1 775 77 77 HIS N N 120.900 0.023 1 776 78 78 PRO HA H 4.627 0.003 1 777 78 78 PRO HB2 H 2.359 0.004 2 778 78 78 PRO HB3 H 2.043 0.005 2 779 78 78 PRO HG2 H 1.913 0.156 1 780 78 78 PRO HG3 H 1.913 0.156 1 781 78 78 PRO HD2 H 3.507 0.156 2 782 78 78 PRO HD3 H 3.736 0.001 2 783 78 78 PRO CA C 62.448 0.006 1 784 78 78 PRO CB C 32.844 0.103 1 785 78 78 PRO CG C 27.683 0.156 1 786 78 78 PRO CD C 50.149 0.156 1 787 79 79 PRO HA H 4.231 0.004 1 788 79 79 PRO HB2 H 2.352 0.006 2 789 79 79 PRO HB3 H 1.822 0.005 2 790 79 79 PRO HG2 H 1.895 0.156 2 791 79 79 PRO HG3 H 2.002 0.002 2 792 79 79 PRO HD2 H 3.508 0.003 2 793 79 79 PRO HD3 H 3.737 0.003 2 794 79 79 PRO C C 175.799 0.156 1 795 79 79 PRO CA C 62.624 0.119 1 796 79 79 PRO CB C 32.593 0.078 1 797 79 79 PRO CG C 27.638 0.094 1 798 79 79 PRO CD C 50.153 0.070 1 799 80 80 LEU H H 8.384 0.004 1 800 80 80 LEU HA H 3.971 0.003 1 801 80 80 LEU HB2 H 1.300 0.004 2 802 80 80 LEU HB3 H 1.774 0.012 2 803 80 80 LEU HG H 1.300 0.002 1 804 80 80 LEU HD1 H 0.880 0.005 1 805 80 80 LEU HD2 H 0.693 0.004 1 806 80 80 LEU C C 174.875 0.156 1 807 80 80 LEU CA C 56.171 0.093 1 808 80 80 LEU CB C 42.675 0.019 1 809 80 80 LEU CG C 26.840 0.198 1 810 80 80 LEU CD1 C 23.194 0.018 2 811 80 80 LEU CD2 C 26.457 0.029 2 812 80 80 LEU N N 121.651 0.021 1 813 81 81 LYS H H 8.042 0.003 1 814 81 81 LYS HA H 5.450 0.006 1 815 81 81 LYS HB2 H 1.358 0.004 2 816 81 81 LYS HB3 H 1.564 0.006 2 817 81 81 LYS HG2 H 1.078 0.008 2 818 81 81 LYS HG3 H 1.268 0.004 2 819 81 81 LYS HD2 H 1.456 0.005 1 820 81 81 LYS HD3 H 1.456 0.005 1 821 81 81 LYS HE2 H 2.812 0.004 1 822 81 81 LYS HE3 H 2.812 0.004 1 823 81 81 LYS C C 176.310 0.156 1 824 81 81 LYS CA C 54.328 0.112 1 825 81 81 LYS CB C 36.323 0.021 1 826 81 81 LYS CG C 24.619 0.033 1 827 81 81 LYS CD C 29.713 0.078 1 828 81 81 LYS CE C 41.717 0.188 1 829 81 81 LYS N N 126.172 0.010 1 830 82 82 ILE H H 8.228 0.004 1 831 82 82 ILE HA H 4.147 0.004 1 832 82 82 ILE HB H 1.519 0.008 1 833 82 82 ILE HG12 H 1.372 0.011 1 834 82 82 ILE HG13 H 1.372 0.011 1 835 82 82 ILE HG2 H 0.618 0.003 1 836 82 82 ILE HD1 H 0.655 0.054 1 837 82 82 ILE C C 176.640 0.156 1 838 82 82 ILE CA C 60.991 0.183 1 839 82 82 ILE CB C 40.795 0.149 1 840 82 82 ILE CG1 C 27.014 0.014 1 841 82 82 ILE CG2 C 17.317 0.049 1 842 82 82 ILE CD1 C 14.208 0.032 1 843 82 82 ILE N N 119.954 0.023 1 844 83 83 ASP H H 9.722 0.002 1 845 83 83 ASP HA H 4.362 0.002 1 846 83 83 ASP HB2 H 2.316 0.003 2 847 83 83 ASP HB3 H 2.907 0.004 2 848 83 83 ASP C C 175.085 0.156 1 849 83 83 ASP CA C 55.748 0.206 1 850 83 83 ASP CB C 39.586 0.047 1 851 83 83 ASP N N 130.602 0.014 1 852 84 84 GLY H H 8.599 0.003 1 853 84 84 GLY HA2 H 3.507 0.002 2 854 84 84 GLY HA3 H 4.168 0.004 2 855 84 84 GLY C C 173.949 0.156 1 856 84 84 GLY CA C 45.247 0.108 1 857 84 84 GLY N N 101.547 0.107 1 858 85 85 LYS H H 7.578 0.002 1 859 85 85 LYS HA H 4.560 0.004 1 860 85 85 LYS HB2 H 1.948 0.006 1 861 85 85 LYS HB3 H 1.948 0.006 1 862 85 85 LYS HG2 H 1.434 0.005 2 863 85 85 LYS HG3 H 1.557 0.004 2 864 85 85 LYS HD2 H 1.586 0.009 2 865 85 85 LYS HD3 H 1.678 0.001 2 866 85 85 LYS HE2 H 2.985 0.003 1 867 85 85 LYS HE3 H 2.985 0.003 1 868 85 85 LYS C C 175.798 0.156 1 869 85 85 LYS CA C 52.898 0.167 1 870 85 85 LYS CB C 32.937 0.054 1 871 85 85 LYS CG C 23.684 0.045 1 872 85 85 LYS CD C 27.137 0.091 1 873 85 85 LYS CE C 41.541 0.139 1 874 85 85 LYS N N 120.846 0.007 1 875 86 86 THR H H 8.758 0.003 1 876 86 86 THR HA H 4.395 0.005 1 877 86 86 THR HB H 4.007 0.002 1 878 86 86 THR HG2 H 1.118 0.004 1 879 86 86 THR C C 174.696 0.156 1 880 86 86 THR CA C 63.603 0.160 1 881 86 86 THR CB C 68.329 0.041 1 882 86 86 THR CG2 C 22.205 0.120 1 883 86 86 THR N N 119.548 0.029 1 884 87 87 ILE H H 8.407 0.002 1 885 87 87 ILE HA H 4.528 0.008 1 886 87 87 ILE HB H 1.813 0.005 1 887 87 87 ILE HG12 H 0.888 0.008 2 888 87 87 ILE HG13 H 1.816 0.005 2 889 87 87 ILE HG2 H 0.904 0.005 1 890 87 87 ILE HD1 H 0.505 0.004 1 891 87 87 ILE C C 176.269 0.156 1 892 87 87 ILE CA C 57.599 0.139 1 893 87 87 ILE CB C 37.170 0.045 1 894 87 87 ILE CG1 C 27.323 0.018 1 895 87 87 ILE CG2 C 18.874 0.006 1 896 87 87 ILE CD1 C 9.660 0.065 1 897 87 87 ILE N N 132.086 0.012 1 898 88 88 GLY H H 8.022 0.005 1 899 88 88 GLY HA2 H 3.504 0.003 2 900 88 88 GLY HA3 H 4.393 0.002 2 901 88 88 GLY C C 172.666 0.156 1 902 88 88 GLY CA C 44.208 0.037 1 903 88 88 GLY N N 114.226 0.065 1 904 89 89 VAL H H 8.459 0.003 1 905 89 89 VAL HA H 5.252 0.004 1 906 89 89 VAL HB H 1.785 0.006 1 907 89 89 VAL HG1 H 0.785 0.002 1 908 89 89 VAL HG2 H 0.772 0.004 1 909 89 89 VAL C C 174.219 0.156 1 910 89 89 VAL CA C 59.917 0.063 1 911 89 89 VAL CB C 34.792 0.071 1 912 89 89 VAL CG1 C 21.971 0.012 2 913 89 89 VAL CG2 C 20.572 0.017 2 914 89 89 VAL N N 119.262 0.023 1 915 90 90 ASP H H 8.387 0.005 1 916 90 90 ASP HA H 4.676 0.005 1 917 90 90 ASP HB2 H 2.485 0.003 2 918 90 90 ASP HB3 H 2.574 0.004 2 919 90 90 ASP C C 175.613 0.156 1 920 90 90 ASP CA C 52.689 0.142 1 921 90 90 ASP CB C 44.565 0.018 1 922 90 90 ASP N N 123.464 0.022 1 923 91 91 PHE H H 9.207 0.003 1 924 91 91 PHE HA H 4.766 0.004 1 925 91 91 PHE HB2 H 2.692 0.003 2 926 91 91 PHE HB3 H 3.279 0.005 2 927 91 91 PHE HD1 H 7.221 0.003 3 928 91 91 PHE HE1 H 7.220 0.003 3 929 91 91 PHE HE2 H 7.222 0.156 3 930 91 91 PHE HZ H 7.216 0.156 1 931 91 91 PHE C C 176.387 0.156 1 932 91 91 PHE CA C 59.637 0.065 1 933 91 91 PHE CB C 40.614 0.070 1 934 91 91 PHE N N 119.869 0.016 1 935 92 92 ALA H H 8.413 0.002 1 936 92 92 ALA HA H 4.325 0.002 1 937 92 92 ALA HB H 1.322 0.004 1 938 92 92 ALA C C 176.430 0.156 1 939 92 92 ALA CA C 52.064 0.074 1 940 92 92 ALA CB C 19.567 0.065 1 941 92 92 ALA N N 123.936 0.039 1 942 93 93 LYS H H 8.467 0.009 1 943 93 93 LYS HA H 4.328 0.002 1 944 93 93 LYS HB2 H 1.700 0.004 2 945 93 93 LYS HB3 H 1.795 0.003 2 946 93 93 LYS HG2 H 1.379 0.006 1 947 93 93 LYS HG3 H 1.379 0.006 1 948 93 93 LYS HD2 H 1.618 0.002 1 949 93 93 LYS HD3 H 1.618 0.002 1 950 93 93 LYS HE2 H 2.921 0.003 1 951 93 93 LYS HE3 H 2.921 0.003 1 952 93 93 LYS C C 176.363 0.156 1 953 93 93 LYS CA C 56.167 0.101 1 954 93 93 LYS CB C 33.446 0.034 1 955 93 93 LYS CG C 24.841 0.014 1 956 93 93 LYS CD C 29.002 0.024 1 957 93 93 LYS CE C 41.892 0.148 1 958 93 93 LYS N N 121.004 0.034 1 959 94 94 SER H H 8.294 0.001 1 960 94 94 SER HA H 4.324 0.004 1 961 94 94 SER HB2 H 3.739 0.004 1 962 94 94 SER HB3 H 3.739 0.004 1 963 94 94 SER C C 173.081 0.156 1 964 94 94 SER CA C 58.115 0.240 1 965 94 94 SER CB C 63.948 0.123 1 966 94 94 SER N N 117.296 0.028 1 967 95 95 ALA H H 7.929 0.002 1 968 95 95 ALA HA H 4.012 0.001 1 969 95 95 ALA HB H 1.209 0.002 1 970 95 95 ALA CA C 53.731 0.008 1 971 95 95 ALA CB C 20.111 0.006 1 972 95 95 ALA N N 131.035 0.013 1 stop_ save_