data_18474 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; the pwwp domain of TFIIS2-1 from Trypanosoma brucei ; _BMRB_accession_number 18474 _BMRB_flat_file_name bmr18474.str _Entry_type original _Submission_date 2012-05-18 _Accession_date 2012-05-18 _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 Wang Rui . . 2 Fan Kai . . 3 Liao Shanhui . . 4 Zhang Jiahai . . 5 Tu Xiaoming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "13C chemical shifts" 295 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'H, C and N resonance assignments of TbTFIIS2-2 PWWP domain from Trypanosoma brucei.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22836947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Jiahai . . 2 Dai Kun . . 3 Liao Shanhui . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 209 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pwwp domain of TFIIS2-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pwwp domain of TFIIS2-1' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MLQERVFHINDRVWLKTGAN TWWPAKVTSVTGVEGVDGRS SETGTSTVTVLTYPGTQNKA TYKNVDSHSSAITFFEPSSE KAVTANEDLLQAIRNAEEDK ESNALRFEPTLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 GLN 4 GLU 5 ARG 6 VAL 7 PHE 8 HIS 9 ILE 10 ASN 11 ASP 12 ARG 13 VAL 14 TRP 15 LEU 16 LYS 17 THR 18 GLY 19 ALA 20 ASN 21 THR 22 TRP 23 TRP 24 PRO 25 ALA 26 LYS 27 VAL 28 THR 29 SER 30 VAL 31 THR 32 GLY 33 VAL 34 GLU 35 GLY 36 VAL 37 ASP 38 GLY 39 ARG 40 SER 41 SER 42 GLU 43 THR 44 GLY 45 THR 46 SER 47 THR 48 VAL 49 THR 50 VAL 51 LEU 52 THR 53 TYR 54 PRO 55 GLY 56 THR 57 GLN 58 ASN 59 LYS 60 ALA 61 THR 62 TYR 63 LYS 64 ASN 65 VAL 66 ASP 67 SER 68 HIS 69 SER 70 SER 71 ALA 72 ILE 73 THR 74 PHE 75 PHE 76 GLU 77 PRO 78 SER 79 SER 80 GLU 81 LYS 82 ALA 83 VAL 84 THR 85 ALA 86 ASN 87 GLU 88 ASP 89 LEU 90 LEU 91 GLN 92 ALA 93 ILE 94 ARG 95 ASN 96 ALA 97 GLU 98 GLU 99 ASP 100 LYS 101 GLU 102 SER 103 ASN 104 ALA 105 LEU 106 ARG 107 PHE 108 GLU 109 PRO 110 THR 111 LEU 112 GLU 113 HIS 114 HIS 115 HIS 116 HIS 117 HIS 118 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2M1H "Solution Structure Of A Pwwp Domain From Trypanosoma Brucei" 100.00 118 100.00 100.00 2.29e-80 EMBL CBH09458 "transcription elongation factor A protein 1,putative [Trypanosoma brucei gambiense DAL972]" 93.22 467 98.18 99.09 7.13e-69 GB AAQ15815 "transcription elongation factor S-II, putative [Trypanosoma brucei brucei TREU927]" 93.22 467 100.00 100.00 1.34e-70 GB AAX79612 "transcription elongation factor S-II, putative [Trypanosoma brucei]" 93.22 467 100.00 100.00 1.34e-70 REF XP_011771763 "transcription elongation factor A protein 1,putative [Trypanosoma brucei gambiense DAL972]" 93.22 467 98.18 99.09 7.13e-69 REF XP_951597 "transcription elongation factor S-II [Trypanosoma brucei brucei TREU927]" 93.22 467 100.00 100.00 1.34e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Trypanosoma brucei' 5691 Eukaryota . Trypanosoma brucei stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET22b 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 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' Na2HPO4 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' EDTA 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.7 . pH pressure 1 . atm temperature 293 . 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' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'pwwp domain of TFIIS2-1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HB2 H 2.083 0.001 2 2 1 1 MET HB3 H 2.083 0.001 2 3 1 1 MET HG2 H 2.528 0.000 2 4 1 1 MET HG3 H 2.528 0.000 2 5 1 1 MET CA C 55.338 0.064 1 6 1 1 MET CB C 33.338 0.029 1 7 1 1 MET CG C 30.712 0.000 1 8 2 2 LEU H H 8.694 0.007 1 9 2 2 LEU HA H 4.353 0.000 1 10 2 2 LEU HB2 H 1.554 0.005 2 11 2 2 LEU HB3 H 1.554 0.005 2 12 2 2 LEU HD1 H 0.828 0.009 2 13 2 2 LEU HD2 H 0.828 0.009 2 14 2 2 LEU CA C 55.678 0.042 1 15 2 2 LEU CB C 42.303 0.025 1 16 2 2 LEU CG C 27.343 0.000 1 17 2 2 LEU CD1 C 24.239 0.000 2 18 2 2 LEU N N 125.275 0.018 1 19 3 3 GLN H H 8.566 0.005 1 20 3 3 GLN HA H 4.262 0.007 1 21 3 3 GLN HB2 H 2.030 0.019 2 22 3 3 GLN HB3 H 2.030 0.019 2 23 3 3 GLN HG2 H 2.303 0.000 2 24 3 3 GLN HG3 H 2.303 0.000 2 25 3 3 GLN CA C 55.779 0.073 1 26 3 3 GLN CB C 29.502 0.000 1 27 3 3 GLN CG C 34.078 0.000 1 28 3 3 GLN N N 122.014 0.060 1 29 4 4 GLU H H 8.454 0.006 1 30 4 4 GLU HA H 4.095 0.001 1 31 4 4 GLU HB2 H 1.795 0.004 2 32 4 4 GLU HB3 H 1.795 0.004 2 33 4 4 GLU HG2 H 2.089 0.000 2 34 4 4 GLU HG3 H 2.089 0.000 2 35 4 4 GLU CA C 56.377 0.107 1 36 4 4 GLU CB C 30.212 0.095 1 37 4 4 GLU CG C 35.973 0.000 1 38 4 4 GLU N N 122.807 0.049 1 39 5 5 ARG H H 8.319 0.006 1 40 5 5 ARG HA H 4.224 0.000 1 41 5 5 ARG HB2 H 1.466 0.006 2 42 5 5 ARG HB3 H 1.549 0.015 2 43 5 5 ARG HD2 H 2.846 0.015 2 44 5 5 ARG HD3 H 3.088 0.008 2 45 5 5 ARG CA C 56.072 0.112 1 46 5 5 ARG CB C 31.171 0.068 1 47 5 5 ARG CG C 26.375 0.000 1 48 5 5 ARG CD C 43.864 0.000 1 49 5 5 ARG N N 119.884 0.061 1 50 6 6 VAL H H 8.270 0.006 1 51 6 6 VAL HA H 4.037 0.000 1 52 6 6 VAL HB H 1.795 0.014 1 53 6 6 VAL HG1 H 0.585 0.010 2 54 6 6 VAL HG2 H 0.585 0.010 2 55 6 6 VAL CB C 33.508 0.000 1 56 6 6 VAL N N 124.049 0.037 1 57 7 7 PHE H H 8.624 0.006 1 58 7 7 PHE HA H 4.598 0.015 1 59 7 7 PHE HB2 H 2.668 0.005 2 60 7 7 PHE HB3 H 2.780 0.018 2 61 7 7 PHE CA C 58.260 0.127 1 62 7 7 PHE CB C 41.227 0.059 1 63 7 7 PHE N N 124.336 0.072 1 64 8 8 HIS H H 9.077 0.012 1 65 8 8 HIS HA H 4.872 0.007 1 66 8 8 HIS HB2 H 2.859 0.015 2 67 8 8 HIS HB3 H 3.180 0.010 2 68 8 8 HIS CA C 53.570 0.083 1 69 8 8 HIS CB C 31.298 0.036 1 70 8 8 HIS N N 118.511 0.062 1 71 9 9 ILE H H 8.762 0.005 1 72 9 9 ILE HA H 3.244 0.007 1 73 9 9 ILE HB H 1.613 0.003 1 74 9 9 ILE HG2 H 0.858 0.005 1 75 9 9 ILE CA C 64.535 0.025 1 76 9 9 ILE CB C 37.402 0.065 1 77 9 9 ILE CG2 C 17.171 0.000 1 78 9 9 ILE CD1 C 13.404 0.000 1 79 9 9 ILE N N 121.765 0.035 1 80 10 10 ASN H H 9.180 0.005 1 81 10 10 ASN HA H 3.567 0.002 1 82 10 10 ASN CA C 56.253 0.000 1 83 10 10 ASN CB C 35.481 0.037 1 84 10 10 ASN N N 117.829 0.046 1 85 11 11 ASP H H 8.493 0.007 1 86 11 11 ASP HA H 4.873 0.009 1 87 11 11 ASP HB2 H 2.720 0.006 2 88 11 11 ASP HB3 H 3.213 0.010 2 89 11 11 ASP CA C 55.894 0.124 1 90 11 11 ASP CB C 41.209 0.023 1 91 11 11 ASP N N 121.477 0.061 1 92 12 12 ARG H H 8.926 0.007 1 93 12 12 ARG HA H 5.198 0.015 1 94 12 12 ARG HB2 H 1.325 0.011 2 95 12 12 ARG HB3 H 1.975 0.009 2 96 12 12 ARG CA C 55.948 0.104 1 97 12 12 ARG CB C 31.598 0.066 1 98 12 12 ARG CG C 27.300 0.000 1 99 12 12 ARG N N 121.851 0.040 1 100 13 13 VAL H H 9.367 0.008 1 101 13 13 VAL HA H 5.282 0.007 1 102 13 13 VAL HB H 2.516 0.013 1 103 13 13 VAL HG1 H 0.488 0.007 2 104 13 13 VAL HG2 H 0.651 0.005 2 105 13 13 VAL CA C 59.543 0.086 1 106 13 13 VAL CB C 35.431 0.032 1 107 13 13 VAL CG1 C 22.399 0.000 2 108 13 13 VAL CG2 C 22.399 0.000 2 109 13 13 VAL N N 117.353 0.055 1 110 14 14 TRP H H 9.120 0.006 1 111 14 14 TRP HA H 5.121 0.003 1 112 14 14 TRP HB2 H 3.167 0.015 2 113 14 14 TRP HB3 H 3.167 0.015 2 114 14 14 TRP CA C 56.731 0.104 1 115 14 14 TRP CB C 32.651 0.079 1 116 14 14 TRP N N 119.541 0.057 1 117 15 15 LEU H H 9.536 0.007 1 118 15 15 LEU HA H 5.461 0.014 1 119 15 15 LEU HB2 H 1.026 0.005 2 120 15 15 LEU HB3 H 2.065 0.005 2 121 15 15 LEU HG H 0.724 0.006 1 122 15 15 LEU HD1 H 0.514 0.006 2 123 15 15 LEU HD2 H 0.514 0.006 2 124 15 15 LEU CA C 52.843 0.156 1 125 15 15 LEU CB C 46.548 0.064 1 126 15 15 LEU CG C 26.409 0.000 1 127 15 15 LEU CD1 C 23.531 0.000 2 128 15 15 LEU CD2 C 23.531 0.000 2 129 15 15 LEU N N 123.465 0.044 1 130 16 16 LYS H H 9.170 0.008 1 131 16 16 LYS HA H 4.226 0.004 1 132 16 16 LYS HB2 H 1.166 0.000 2 133 16 16 LYS HB3 H 1.366 0.000 2 134 16 16 LYS HG2 H 0.076 0.014 2 135 16 16 LYS HG3 H 0.076 0.014 2 136 16 16 LYS HD2 H 0.820 0.009 2 137 16 16 LYS HD3 H 0.820 0.009 2 138 16 16 LYS HE2 H 2.587 0.004 2 139 16 16 LYS HE3 H 2.587 0.004 2 140 16 16 LYS CA C 56.790 0.000 1 141 16 16 LYS CB C 31.638 0.000 1 142 16 16 LYS CG C 24.757 0.000 1 143 16 16 LYS N N 131.058 0.060 1 144 17 17 THR H H 8.412 0.004 1 145 17 17 THR HA H 4.226 0.004 1 146 17 17 THR HG2 H 1.046 0.007 1 147 17 17 THR CA C 61.407 0.022 1 148 17 17 THR CB C 69.141 0.002 1 149 17 17 THR CG2 C 21.766 0.000 1 150 17 17 THR N N 119.805 0.081 1 151 18 18 GLY H H 7.713 0.006 1 152 18 18 GLY HA2 H 4.030 0.000 2 153 18 18 GLY HA3 H 4.030 0.000 2 154 18 18 GLY CA C 44.586 0.078 1 155 18 18 GLY N N 110.461 0.034 1 156 19 19 ALA H H 8.544 0.008 1 157 19 19 ALA HA H 3.934 0.002 1 158 19 19 ALA HB H 1.285 0.004 1 159 19 19 ALA CA C 54.908 0.101 1 160 19 19 ALA CB C 18.139 0.155 1 161 19 19 ALA N N 122.861 0.089 1 162 20 20 ASN H H 8.621 0.010 1 163 20 20 ASN HA H 4.655 0.009 1 164 20 20 ASN HB2 H 2.606 0.004 2 165 20 20 ASN HB3 H 2.919 0.009 2 166 20 20 ASN CA C 52.885 0.104 1 167 20 20 ASN CB C 39.826 0.093 1 168 20 20 ASN N N 114.108 0.045 1 169 21 21 THR H H 6.900 0.020 1 170 21 21 THR HA H 4.621 0.008 1 171 21 21 THR HB H 3.854 0.002 1 172 21 21 THR HG2 H 1.215 0.012 1 173 21 21 THR CA C 62.089 0.104 1 174 21 21 THR CB C 71.597 0.081 1 175 21 21 THR CG2 C 21.377 0.000 1 176 21 21 THR N N 112.308 0.152 1 177 22 22 TRP H H 8.353 0.009 1 178 22 22 TRP HA H 5.378 0.004 1 179 22 22 TRP HB2 H 2.581 0.011 2 180 22 22 TRP HB3 H 2.581 0.011 2 181 22 22 TRP CA C 56.319 0.098 1 182 22 22 TRP CB C 32.889 0.067 1 183 22 22 TRP N N 124.995 0.048 1 184 23 23 TRP H H 10.064 0.006 1 185 23 23 TRP HB2 H 3.224 0.000 2 186 23 23 TRP HB3 H 3.224 0.000 2 187 23 23 TRP CA C 55.114 0.000 1 188 23 23 TRP CB C 34.743 0.000 1 189 23 23 TRP N N 124.538 0.045 1 190 24 24 PRO HA H 4.989 0.005 1 191 24 24 PRO HB2 H 1.075 0.000 2 192 24 24 PRO HB3 H 1.264 0.010 2 193 24 24 PRO CA C 62.405 0.065 1 194 24 24 PRO CB C 31.868 0.037 1 195 24 24 PRO CG C 27.706 0.000 1 196 24 24 PRO CD C 50.170 0.000 1 197 25 25 ALA H H 9.511 0.007 1 198 25 25 ALA HA H 4.816 0.004 1 199 25 25 ALA HB H 1.012 0.008 1 200 25 25 ALA CA C 51.151 0.094 1 201 25 25 ALA CB C 23.345 0.151 1 202 25 25 ALA N N 124.577 0.078 1 203 26 26 LYS H H 7.994 0.007 1 204 26 26 LYS HA H 5.255 0.004 1 205 26 26 LYS HB2 H 1.530 0.015 2 206 26 26 LYS HB3 H 1.530 0.015 2 207 26 26 LYS HD2 H 1.121 0.006 2 208 26 26 LYS HD3 H 1.121 0.006 2 209 26 26 LYS CA C 54.902 0.078 1 210 26 26 LYS CB C 35.264 0.056 1 211 26 26 LYS CG C 24.870 0.000 1 212 26 26 LYS N N 121.161 0.028 1 213 27 27 VAL H H 8.947 0.006 1 214 27 27 VAL HA H 4.117 0.009 1 215 27 27 VAL HB H 2.412 0.008 1 216 27 27 VAL HG1 H 0.701 0.009 2 217 27 27 VAL HG2 H 0.879 0.006 2 218 27 27 VAL CA C 63.587 0.077 1 219 27 27 VAL CB C 31.955 0.027 1 220 27 27 VAL CG1 C 22.513 0.000 2 221 27 27 VAL CG2 C 22.513 0.000 2 222 27 27 VAL N N 125.998 0.071 1 223 28 28 THR H H 9.480 0.014 1 224 28 28 THR HA H 4.597 0.006 1 225 28 28 THR HB H 4.332 0.009 1 226 28 28 THR HG2 H 1.149 0.007 1 227 28 28 THR CA C 63.190 0.056 1 228 28 28 THR CB C 69.061 0.029 1 229 28 28 THR CG2 C 22.564 0.000 1 230 28 28 THR N N 121.217 0.047 1 231 29 29 SER H H 7.736 0.005 1 232 29 29 SER HA H 4.405 0.007 1 233 29 29 SER HB2 H 3.671 0.006 2 234 29 29 SER HB3 H 3.761 0.009 2 235 29 29 SER CA C 58.815 0.117 1 236 29 29 SER CB C 64.616 0.108 1 237 29 29 SER N N 116.002 0.045 1 238 30 30 VAL H H 8.330 0.005 1 239 30 30 VAL HA H 4.727 0.005 1 240 30 30 VAL HB H 2.011 0.006 1 241 30 30 VAL HG1 H 0.841 0.005 2 242 30 30 VAL HG2 H 0.841 0.005 2 243 30 30 VAL CA C 61.838 0.147 1 244 30 30 VAL CB C 34.715 0.038 1 245 30 30 VAL CG1 C 21.052 0.000 2 246 30 30 VAL CG2 C 21.052 0.000 2 247 30 30 VAL N N 121.421 0.044 1 248 31 31 THR H H 8.505 0.006 1 249 31 31 THR HA H 4.574 0.003 1 250 31 31 THR HB H 4.135 0.005 1 251 31 31 THR HG2 H 1.161 0.012 1 252 31 31 THR CA C 61.567 0.021 1 253 31 31 THR CB C 70.923 0.026 1 254 31 31 THR N N 119.112 0.041 1 255 32 32 GLY H H 8.688 0.008 1 256 32 32 GLY HA2 H 3.951 0.004 2 257 32 32 GLY HA3 H 4.165 0.008 2 258 32 32 GLY CA C 45.444 0.136 1 259 32 32 GLY N N 112.159 0.015 1 260 33 33 VAL H H 8.172 0.004 1 261 33 33 VAL HA H 4.086 0.003 1 262 33 33 VAL HB H 1.974 0.011 1 263 33 33 VAL HG1 H 0.834 0.006 2 264 33 33 VAL HG2 H 0.834 0.006 2 265 33 33 VAL CA C 62.344 0.059 1 266 33 33 VAL CB C 32.843 0.054 1 267 33 33 VAL CG1 C 21.020 0.000 2 268 33 33 VAL CG2 C 21.020 0.000 2 269 33 33 VAL N N 120.000 0.044 1 270 34 34 GLU H H 8.630 0.004 1 271 34 34 GLU HA H 4.258 0.004 1 272 34 34 GLU HB2 H 1.938 0.003 2 273 34 34 GLU HB3 H 1.938 0.003 2 274 34 34 GLU HG2 H 2.206 0.009 2 275 34 34 GLU HG3 H 2.206 0.009 2 276 34 34 GLU CA C 56.743 0.045 1 277 34 34 GLU CB C 30.399 0.193 1 278 34 34 GLU CG C 36.102 0.000 1 279 34 34 GLU N N 124.972 0.035 1 280 35 35 GLY H H 8.441 0.005 1 281 35 35 GLY HA2 H 3.955 0.008 2 282 35 35 GLY HA3 H 3.955 0.008 2 283 35 35 GLY CA C 45.259 0.158 1 284 35 35 GLY N N 110.320 0.032 1 285 36 36 VAL H H 8.133 0.005 1 286 36 36 VAL HA H 4.057 0.004 1 287 36 36 VAL HB H 2.019 0.012 1 288 36 36 VAL HG1 H 0.849 0.007 2 289 36 36 VAL HG2 H 0.849 0.007 2 290 36 36 VAL CA C 62.733 0.064 1 291 36 36 VAL CB C 32.595 0.069 1 292 36 36 VAL CG1 C 20.762 0.000 2 293 36 36 VAL CG2 C 20.762 0.000 2 294 36 36 VAL N N 119.102 0.027 1 295 37 37 ASP H H 8.473 0.005 1 296 37 37 ASP HA H 4.503 0.006 1 297 37 37 ASP HB2 H 2.662 0.005 2 298 37 37 ASP HB3 H 2.662 0.005 2 299 37 37 ASP CA C 54.541 0.120 1 300 37 37 ASP CB C 40.921 0.101 1 301 37 37 ASP N N 122.326 0.034 1 302 38 38 GLY H H 8.292 0.005 1 303 38 38 GLY HA2 H 3.800 0.002 2 304 38 38 GLY HA3 H 3.976 0.008 2 305 38 38 GLY CA C 45.830 0.105 1 306 38 38 GLY N N 108.882 0.019 1 307 39 39 ARG H H 8.038 0.004 1 308 39 39 ARG HA H 4.375 0.006 1 309 39 39 ARG HB2 H 1.788 0.009 2 310 39 39 ARG HB3 H 1.788 0.009 2 311 39 39 ARG HG2 H 1.554 0.006 2 312 39 39 ARG HG3 H 1.554 0.006 2 313 39 39 ARG HD2 H 3.124 0.010 2 314 39 39 ARG HD3 H 3.124 0.010 2 315 39 39 ARG CA C 56.079 0.162 1 316 39 39 ARG CB C 30.790 0.067 1 317 39 39 ARG CG C 27.150 0.000 1 318 39 39 ARG CD C 43.330 0.000 1 319 39 39 ARG N N 120.044 0.026 1 320 40 40 SER H H 8.432 0.005 1 321 40 40 SER HA H 4.437 0.009 1 322 40 40 SER HB2 H 3.845 0.000 2 323 40 40 SER HB3 H 3.845 0.000 2 324 40 40 SER CA C 58.454 0.108 1 325 40 40 SER CB C 63.996 0.003 1 326 40 40 SER N N 116.904 0.034 1 327 41 41 SER H H 8.416 0.007 1 328 41 41 SER HA H 4.497 0.087 1 329 41 41 SER HB2 H 3.842 0.009 2 330 41 41 SER HB3 H 3.842 0.009 2 331 41 41 SER CA C 58.541 0.118 1 332 41 41 SER CB C 64.061 0.071 1 333 41 41 SER N N 117.491 0.101 1 334 42 42 GLU H H 8.559 0.005 1 335 42 42 GLU HA H 4.297 0.004 1 336 42 42 GLU HB2 H 1.929 0.005 2 337 42 42 GLU HB3 H 2.056 0.008 2 338 42 42 GLU HG2 H 2.221 0.014 2 339 42 42 GLU HG3 H 2.221 0.014 2 340 42 42 GLU CA C 57.161 0.139 1 341 42 42 GLU CB C 30.096 0.080 1 342 42 42 GLU CG C 36.394 0.000 1 343 42 42 GLU N N 122.564 0.080 1 344 43 43 THR H H 8.073 0.004 1 345 43 43 THR HA H 4.298 0.024 1 346 43 43 THR HB H 4.180 0.000 1 347 43 43 THR HG2 H 1.132 0.007 1 348 43 43 THR CA C 62.096 0.063 1 349 43 43 THR CB C 69.861 0.149 1 350 43 43 THR CG2 C 21.557 0.000 1 351 43 43 THR N N 112.581 0.026 1 352 44 44 GLY H H 8.336 0.005 1 353 44 44 GLY HA2 H 3.984 0.003 2 354 44 44 GLY HA3 H 3.984 0.003 2 355 44 44 GLY CA C 45.537 0.133 1 356 44 44 GLY N N 111.292 0.022 1 357 45 45 THR H H 8.067 0.005 1 358 45 45 THR HA H 4.415 0.005 1 359 45 45 THR HB H 4.141 0.002 1 360 45 45 THR HG2 H 1.077 0.002 1 361 45 45 THR CA C 61.667 0.041 1 362 45 45 THR CB C 70.300 0.085 1 363 45 45 THR CG2 C 21.278 0.000 1 364 45 45 THR N N 113.959 0.046 1 365 46 46 SER H H 8.748 0.003 1 366 46 46 SER HA H 4.822 0.006 1 367 46 46 SER HB2 H 3.704 0.007 2 368 46 46 SER HB3 H 3.704 0.007 2 369 46 46 SER CA C 57.701 0.081 1 370 46 46 SER CB C 64.666 0.082 1 371 46 46 SER N N 118.542 0.020 1 372 47 47 THR H H 8.730 0.005 1 373 47 47 THR HA H 4.575 0.007 1 374 47 47 THR HB H 3.831 0.010 1 375 47 47 THR HG2 H 0.930 0.019 1 376 47 47 THR CA C 62.398 0.027 1 377 47 47 THR CB C 70.024 0.019 1 378 47 47 THR CG2 C 21.679 0.000 1 379 47 47 THR N N 120.549 0.067 1 380 48 48 VAL H H 9.389 0.008 1 381 48 48 VAL HA H 4.417 0.003 1 382 48 48 VAL HB H 1.865 0.008 1 383 48 48 VAL HG1 H 0.585 0.004 1 384 48 48 VAL HG2 H 0.585 0.004 1 385 48 48 VAL CA C 61.012 0.111 1 386 48 48 VAL CB C 33.314 0.030 1 387 48 48 VAL CG1 C 20.999 0.000 2 388 48 48 VAL CG2 C 22.657 0.000 2 389 48 48 VAL N N 128.462 0.023 1 390 49 49 THR H H 8.920 0.007 1 391 49 49 THR HA H 5.228 0.007 1 392 49 49 THR HB H 3.797 0.008 1 393 49 49 THR HG2 H 1.187 0.006 1 394 49 49 THR CA C 61.903 0.168 1 395 49 49 THR CB C 69.793 0.037 1 396 49 49 THR CG2 C 22.311 0.000 1 397 49 49 THR N N 123.919 0.033 1 398 50 50 VAL H H 9.336 0.006 1 399 50 50 VAL HA H 5.279 0.008 1 400 50 50 VAL HB H 1.617 0.008 1 401 50 50 VAL HG1 H 0.562 0.013 2 402 50 50 VAL HG2 H 0.562 0.013 2 403 50 50 VAL CA C 57.099 0.064 1 404 50 50 VAL CB C 34.154 0.157 1 405 50 50 VAL CG1 C 20.208 0.000 2 406 50 50 VAL CG2 C 22.248 0.000 2 407 50 50 VAL N N 118.924 0.027 1 408 51 51 LEU H H 8.770 0.005 1 409 51 51 LEU HA H 4.673 0.007 1 410 51 51 LEU HB2 H 0.910 0.000 2 411 51 51 LEU HB3 H 1.325 0.008 2 412 51 51 LEU HD1 H 0.458 0.017 2 413 51 51 LEU HD2 H 0.458 0.017 2 414 51 51 LEU CA C 52.174 0.135 1 415 51 51 LEU CB C 44.936 0.129 1 416 51 51 LEU CG C 25.913 0.000 1 417 51 51 LEU CD1 C 20.806 0.000 2 418 51 51 LEU CD2 C 20.806 0.000 2 419 51 51 LEU N N 122.588 0.066 1 420 52 52 THR H H 9.321 0.006 1 421 52 52 THR HA H 4.479 0.010 1 422 52 52 THR HB H 4.232 0.008 1 423 52 52 THR HG2 H 1.008 0.006 1 424 52 52 THR CA C 61.742 0.090 1 425 52 52 THR CB C 68.961 0.078 1 426 52 52 THR CG2 C 21.680 0.000 1 427 52 52 THR N N 121.685 0.041 1 428 53 53 TYR H H 8.076 0.005 1 429 53 53 TYR HB2 H 2.925 0.000 2 430 53 53 TYR HB3 H 2.925 0.000 2 431 53 53 TYR CA C 58.073 0.000 1 432 53 53 TYR CB C 38.587 0.000 1 433 53 53 TYR N N 117.498 0.029 1 434 54 54 PRO HA H 4.500 0.001 1 435 54 54 PRO HB2 H 2.127 0.010 2 436 54 54 PRO HB3 H 2.328 0.022 2 437 54 54 PRO HG2 H 2.153 0.000 2 438 54 54 PRO HG3 H 2.153 0.000 2 439 54 54 PRO HD2 H 4.001 0.008 2 440 54 54 PRO HD3 H 4.001 0.008 2 441 54 54 PRO CA C 62.735 0.066 1 442 54 54 PRO CB C 32.380 0.056 1 443 54 54 PRO CG C 27.058 0.000 1 444 55 55 GLY H H 8.360 0.005 1 445 55 55 GLY HA2 H 4.513 0.005 2 446 55 55 GLY HA3 H 4.513 0.005 2 447 55 55 GLY CA C 44.350 0.031 1 448 55 55 GLY N N 107.385 0.028 1 449 56 56 THR H H 9.069 0.004 1 450 56 56 THR HA H 4.234 0.000 1 451 56 56 THR HB H 4.283 0.000 1 452 56 56 THR HG2 H 1.543 0.007 1 453 56 56 THR CA C 64.038 0.031 1 454 56 56 THR CB C 67.984 0.030 1 455 56 56 THR CG2 C 23.877 0.000 1 456 56 56 THR N N 118.660 0.047 1 457 57 57 GLN H H 8.389 0.436 1 458 57 57 GLN HA H 4.367 0.000 1 459 57 57 GLN HB2 H 1.853 0.004 2 460 57 57 GLN HB3 H 2.020 0.002 2 461 57 57 GLN HG2 H 2.294 0.008 2 462 57 57 GLN HG3 H 2.294 0.008 2 463 57 57 GLN CA C 56.260 0.080 1 464 57 57 GLN CB C 31.234 0.124 1 465 57 57 GLN CG C 33.766 0.000 1 466 57 57 GLN N N 119.785 2.682 1 467 58 58 ASN H H 9.345 0.005 1 468 58 58 ASN HA H 4.379 0.005 1 469 58 58 ASN HB2 H 2.406 0.008 2 470 58 58 ASN HB3 H 2.935 0.009 2 471 58 58 ASN CA C 54.724 0.037 1 472 58 58 ASN CB C 39.657 0.050 1 473 58 58 ASN N N 121.771 0.043 1 474 59 59 LYS H H 8.434 0.005 1 475 59 59 LYS HA H 4.258 0.002 1 476 59 59 LYS HB2 H 1.558 0.004 2 477 59 59 LYS HB3 H 1.714 0.005 2 478 59 59 LYS HD2 H 1.375 0.003 2 479 59 59 LYS HD3 H 1.375 0.003 2 480 59 59 LYS HE2 H 2.936 0.002 2 481 59 59 LYS HE3 H 2.936 0.002 2 482 59 59 LYS CA C 54.907 0.069 1 483 59 59 LYS CB C 33.568 0.092 1 484 59 59 LYS CG C 24.537 0.000 1 485 59 59 LYS CD C 28.901 0.000 1 486 59 59 LYS CE C 42.247 0.000 1 487 59 59 LYS N N 125.583 0.058 1 488 60 60 ALA H H 8.594 0.005 1 489 60 60 ALA HA H 3.975 0.004 1 490 60 60 ALA HB H 1.107 0.020 1 491 60 60 ALA CA C 53.169 0.074 1 492 60 60 ALA CB C 19.547 0.085 1 493 60 60 ALA N N 126.455 0.050 1 494 61 61 THR H H 8.241 0.009 1 495 61 61 THR HA H 4.107 0.268 1 496 61 61 THR HB H 3.775 0.005 1 497 61 61 THR HG2 H 0.965 0.009 1 498 61 61 THR CA C 60.660 0.078 1 499 61 61 THR CB C 72.150 0.102 1 500 61 61 THR N N 118.389 0.046 1 501 62 62 TYR H H 8.408 0.005 1 502 62 62 TYR HA H 5.560 0.008 1 503 62 62 TYR HB2 H 2.671 0.005 2 504 62 62 TYR HB3 H 2.671 0.005 2 505 62 62 TYR CA C 58.099 0.090 1 506 62 62 TYR CB C 39.819 0.082 1 507 62 62 TYR N N 123.371 0.046 1 508 63 63 LYS H H 9.145 0.010 1 509 63 63 LYS HA H 4.254 0.000 1 510 63 63 LYS HB2 H 1.549 0.005 2 511 63 63 LYS HB3 H 1.549 0.005 2 512 63 63 LYS HG2 H 1.230 0.003 2 513 63 63 LYS HG3 H 1.230 0.003 2 514 63 63 LYS CA C 54.597 0.000 1 515 63 63 LYS CB C 36.725 0.026 1 516 63 63 LYS N N 121.870 0.037 1 517 64 64 ASN H H 8.529 0.007 1 518 64 64 ASN HA H 5.731 0.004 1 519 64 64 ASN HB2 H 2.320 0.011 2 520 64 64 ASN HB3 H 2.592 0.002 2 521 64 64 ASN CA C 51.632 0.223 1 522 64 64 ASN CB C 40.580 0.108 1 523 64 64 ASN N N 120.720 0.082 1 524 65 65 VAL H H 9.181 0.005 1 525 65 65 VAL HA H 4.377 0.002 1 526 65 65 VAL HB H 1.831 0.009 1 527 65 65 VAL HG1 H 0.735 0.020 2 528 65 65 VAL HG2 H 0.735 0.020 2 529 65 65 VAL CA C 59.980 0.068 1 530 65 65 VAL CB C 35.532 0.117 1 531 65 65 VAL CG1 C 20.730 0.000 2 532 65 65 VAL CG2 C 20.730 0.000 2 533 65 65 VAL N N 120.698 0.028 1 534 66 66 ASP H H 8.566 0.005 1 535 66 66 ASP HA H 4.764 0.003 1 536 66 66 ASP HB2 H 2.596 0.009 2 537 66 66 ASP HB3 H 2.596 0.009 2 538 66 66 ASP CA C 55.281 0.118 1 539 66 66 ASP CB C 42.979 0.071 1 540 66 66 ASP N N 125.732 0.037 1 541 67 67 SER H H 8.830 0.007 1 542 67 67 SER HA H 3.882 0.009 1 543 67 67 SER CA C 61.508 0.011 1 544 67 67 SER CB C 62.834 0.000 1 545 67 67 SER N N 119.813 0.027 1 546 68 68 HIS H H 8.688 0.006 1 547 68 68 HIS HA H 4.873 0.001 1 548 68 68 HIS HB2 H 3.125 0.008 2 549 68 68 HIS HB3 H 3.447 0.006 2 550 68 68 HIS CA C 55.725 0.085 1 551 68 68 HIS CB C 28.858 0.077 1 552 68 68 HIS N N 118.892 0.054 1 553 69 69 SER H H 7.761 0.005 1 554 69 69 SER HA H 4.439 0.009 1 555 69 69 SER HB2 H 3.933 0.008 2 556 69 69 SER HB3 H 4.144 0.012 2 557 69 69 SER CA C 58.331 0.139 1 558 69 69 SER CB C 64.599 0.000 1 559 69 69 SER N N 114.836 0.077 1 560 70 70 SER H H 8.870 0.006 1 561 70 70 SER HA H 4.556 0.013 1 562 70 70 SER HB2 H 4.095 0.003 2 563 70 70 SER HB3 H 4.095 0.003 2 564 70 70 SER CA C 59.258 0.089 1 565 70 70 SER CB C 63.300 0.095 1 566 70 70 SER N N 121.153 0.047 1 567 71 71 ALA H H 8.634 0.005 1 568 71 71 ALA HA H 4.200 0.012 1 569 71 71 ALA HB H 1.373 0.009 1 570 71 71 ALA CA C 52.691 0.097 1 571 71 71 ALA CB C 19.379 0.755 1 572 71 71 ALA N N 122.954 0.052 1 573 72 72 ILE H H 7.353 0.011 1 574 72 72 ILE HA H 5.739 0.010 1 575 72 72 ILE HB H 1.407 0.015 1 576 72 72 ILE HG2 H 0.756 0.011 1 577 72 72 ILE CA C 58.572 0.099 1 578 72 72 ILE CB C 41.817 0.107 1 579 72 72 ILE CD1 C 14.987 0.000 1 580 72 72 ILE N N 114.154 0.019 1 581 73 73 THR H H 8.634 0.005 1 582 73 73 THR HG2 H 1.083 0.011 1 583 73 73 THR CA C 59.550 0.075 1 584 73 73 THR CB C 70.979 0.318 1 585 73 73 THR N N 116.187 0.049 1 586 74 74 PHE H H 8.560 0.006 1 587 74 74 PHE HA H 4.663 0.011 1 588 74 74 PHE HB2 H 2.937 0.011 2 589 74 74 PHE HB3 H 3.532 0.000 2 590 74 74 PHE CA C 61.530 0.127 1 591 74 74 PHE CB C 39.080 0.009 1 592 74 74 PHE N N 121.390 0.147 1 593 75 75 PHE H H 8.188 0.007 1 594 75 75 PHE HA H 4.582 0.002 1 595 75 75 PHE HB2 H 3.005 0.001 2 596 75 75 PHE HB3 H 3.005 0.001 2 597 75 75 PHE CA C 58.154 0.356 1 598 75 75 PHE CB C 39.295 0.072 1 599 75 75 PHE N N 122.247 0.050 1 600 76 76 GLU H H 8.337 0.003 1 601 76 76 GLU CA C 53.843 0.000 1 602 76 76 GLU N N 126.006 0.078 1 603 77 77 PRO HA H 3.892 0.002 1 604 77 77 PRO HB2 H 1.883 0.001 2 605 77 77 PRO HB3 H 1.883 0.001 2 606 77 77 PRO HD2 H 2.973 0.009 2 607 77 77 PRO HD3 H 2.973 0.009 2 608 77 77 PRO CA C 64.062 0.147 1 609 77 77 PRO CB C 31.928 0.029 1 610 77 77 PRO CG C 27.058 0.000 1 611 78 78 SER H H 8.115 0.005 1 612 78 78 SER HA H 4.386 0.000 1 613 78 78 SER HB2 H 3.783 0.008 2 614 78 78 SER HB3 H 3.783 0.008 2 615 78 78 SER CA C 57.914 0.062 1 616 78 78 SER CB C 63.141 0.000 1 617 78 78 SER N N 113.040 0.033 1 618 79 79 SER H H 7.727 0.008 1 619 79 79 SER HA H 4.183 0.015 1 620 79 79 SER HB2 H 3.564 0.008 2 621 79 79 SER HB3 H 3.564 0.008 2 622 79 79 SER CA C 58.050 0.098 1 623 79 79 SER CB C 64.348 0.000 1 624 79 79 SER N N 116.072 0.073 1 625 80 80 GLU H H 8.940 0.006 1 626 80 80 GLU HA H 4.047 0.007 1 627 80 80 GLU HB2 H 1.903 0.002 2 628 80 80 GLU HB3 H 1.903 0.002 2 629 80 80 GLU HG2 H 2.142 0.000 2 630 80 80 GLU HG3 H 2.142 0.000 2 631 80 80 GLU CA C 58.745 0.089 1 632 80 80 GLU CB C 28.498 0.163 1 633 80 80 GLU CG C 35.924 0.000 1 634 80 80 GLU N N 125.818 0.046 1 635 81 81 LYS H H 7.616 0.006 1 636 81 81 LYS HA H 3.518 0.004 1 637 81 81 LYS CA C 58.028 0.124 1 638 81 81 LYS CB C 31.606 0.054 1 639 81 81 LYS CG C 24.951 0.000 1 640 81 81 LYS N N 119.157 0.024 1 641 82 82 ALA H H 7.362 0.005 1 642 82 82 ALA HA H 4.333 0.003 1 643 82 82 ALA HB H 1.486 0.006 1 644 82 82 ALA CA C 51.432 0.098 1 645 82 82 ALA CB C 19.677 0.118 1 646 82 82 ALA N N 117.156 0.025 1 647 83 83 VAL H H 7.146 0.007 1 648 83 83 VAL HA H 3.867 0.004 1 649 83 83 VAL HB H 2.091 0.007 1 650 83 83 VAL HG1 H 0.862 0.011 2 651 83 83 VAL HG2 H 0.862 0.011 2 652 83 83 VAL CA C 63.517 0.048 1 653 83 83 VAL CB C 30.717 0.023 1 654 83 83 VAL CG1 C 21.043 0.000 2 655 83 83 VAL CG2 C 21.043 0.000 2 656 83 83 VAL N N 119.960 0.043 1 657 84 84 THR H H 7.749 0.004 1 658 84 84 THR HA H 4.464 0.008 1 659 84 84 THR HB H 4.243 0.006 1 660 84 84 THR HG2 H 1.006 0.005 1 661 84 84 THR CA C 60.540 0.101 1 662 84 84 THR CB C 68.317 0.032 1 663 84 84 THR CG2 C 19.395 0.000 1 664 84 84 THR N N 119.984 0.020 1 665 85 85 ALA H H 8.205 0.005 1 666 85 85 ALA HA H 4.525 0.004 1 667 85 85 ALA HB H 1.371 0.010 1 668 85 85 ALA CA C 51.605 0.136 1 669 85 85 ALA CB C 19.750 0.130 1 670 85 85 ALA N N 126.416 0.052 1 671 86 86 ASN H H 8.633 0.006 1 672 86 86 ASN HA H 4.613 0.005 1 673 86 86 ASN HB2 H 2.979 0.022 2 674 86 86 ASN HB3 H 3.188 0.007 2 675 86 86 ASN CA C 52.888 0.110 1 676 86 86 ASN CB C 38.570 0.130 1 677 86 86 ASN N N 121.381 0.043 1 678 87 87 GLU H H 9.029 0.005 1 679 87 87 GLU HA H 3.921 0.010 1 680 87 87 GLU HB2 H 2.079 0.012 2 681 87 87 GLU HB3 H 2.079 0.012 2 682 87 87 GLU HG2 H 2.377 0.007 2 683 87 87 GLU HG3 H 2.377 0.007 2 684 87 87 GLU CA C 59.750 0.133 1 685 87 87 GLU CB C 29.588 0.079 1 686 87 87 GLU CG C 36.013 0.000 1 687 87 87 GLU N N 125.308 0.033 1 688 88 88 ASP H H 7.852 0.004 1 689 88 88 ASP HA H 4.907 0.006 1 690 88 88 ASP HB2 H 2.894 0.006 2 691 88 88 ASP HB3 H 3.305 0.011 2 692 88 88 ASP CA C 57.517 0.090 1 693 88 88 ASP CB C 42.463 0.062 1 694 88 88 ASP N N 121.436 0.028 1 695 89 89 LEU H H 7.179 0.006 1 696 89 89 LEU HA H 3.374 0.009 1 697 89 89 LEU HB2 H 1.471 0.015 2 698 89 89 LEU HB3 H 1.787 0.014 2 699 89 89 LEU HD1 H 0.599 0.016 2 700 89 89 LEU HD2 H 0.599 0.016 2 701 89 89 LEU CA C 56.994 0.062 1 702 89 89 LEU CB C 40.636 0.123 1 703 89 89 LEU CG C 25.790 0.000 1 704 89 89 LEU N N 119.110 0.031 1 705 90 90 LEU H H 8.780 0.006 1 706 90 90 LEU HA H 3.844 0.006 1 707 90 90 LEU HB2 H 1.371 0.005 2 708 90 90 LEU HB3 H 1.750 0.006 2 709 90 90 LEU HG H 1.570 0.003 1 710 90 90 LEU HD1 H 0.797 0.016 2 711 90 90 LEU HD2 H 0.797 0.016 2 712 90 90 LEU CA C 58.514 0.204 1 713 90 90 LEU CB C 41.560 0.062 1 714 90 90 LEU CG C 24.284 0.000 1 715 90 90 LEU N N 118.703 0.045 1 716 91 91 GLN H H 7.792 0.005 1 717 91 91 GLN HA H 4.014 0.009 1 718 91 91 GLN HB2 H 2.214 0.012 2 719 91 91 GLN HB3 H 2.214 0.012 2 720 91 91 GLN CA C 57.961 0.089 1 721 91 91 GLN CB C 28.733 0.037 1 722 91 91 GLN CG C 33.045 0.000 1 723 91 91 GLN N N 118.349 0.028 1 724 92 92 ALA H H 7.684 0.004 1 725 92 92 ALA HA H 4.304 0.007 1 726 92 92 ALA HB H 1.040 0.020 1 727 92 92 ALA CA C 55.668 0.105 1 728 92 92 ALA CB C 18.947 0.072 1 729 92 92 ALA N N 124.783 0.031 1 730 93 93 ILE H H 8.430 0.005 1 731 93 93 ILE HA H 3.055 0.005 1 732 93 93 ILE HB H 1.837 0.019 1 733 93 93 ILE HG2 H 0.895 0.088 1 734 93 93 ILE CA C 66.218 0.063 1 735 93 93 ILE CB C 38.268 0.219 1 736 93 93 ILE CG2 C 17.401 0.000 1 737 93 93 ILE N N 118.416 0.071 1 738 94 94 ARG H H 7.850 0.007 1 739 94 94 ARG HA H 3.996 0.007 1 740 94 94 ARG HB2 H 1.766 0.018 2 741 94 94 ARG HB3 H 1.766 0.018 2 742 94 94 ARG HG2 H 1.493 0.010 2 743 94 94 ARG HG3 H 1.493 0.010 2 744 94 94 ARG HD2 H 3.095 0.000 2 745 94 94 ARG HD3 H 3.095 0.000 2 746 94 94 ARG CA C 59.526 0.180 1 747 94 94 ARG CB C 29.377 0.044 1 748 94 94 ARG CG C 27.284 0.000 1 749 94 94 ARG CD C 43.509 0.000 1 750 94 94 ARG N N 120.351 0.045 1 751 95 95 ASN H H 8.297 0.006 1 752 95 95 ASN HA H 4.221 0.006 1 753 95 95 ASN HB2 H 2.867 0.003 2 754 95 95 ASN HB3 H 2.867 0.003 2 755 95 95 ASN CA C 55.506 0.093 1 756 95 95 ASN CB C 37.457 0.064 1 757 95 95 ASN N N 116.960 0.042 1 758 96 96 ALA H H 7.624 0.006 1 759 96 96 ALA HA H 2.573 0.005 1 760 96 96 ALA HB H 0.096 0.000 1 761 96 96 ALA CA C 54.278 0.159 1 762 96 96 ALA CB C 18.805 0.084 1 763 96 96 ALA N N 123.696 0.036 1 764 97 97 GLU H H 8.374 0.009 1 765 97 97 GLU HA H 3.669 0.010 1 766 97 97 GLU HB2 H 1.978 0.000 2 767 97 97 GLU HB3 H 2.147 0.029 2 768 97 97 GLU HG2 H 2.545 0.014 2 769 97 97 GLU HG3 H 2.545 0.014 2 770 97 97 GLU CA C 59.814 0.160 1 771 97 97 GLU CB C 30.303 0.000 1 772 97 97 GLU CG C 37.572 0.000 1 773 97 97 GLU N N 117.739 0.053 1 774 98 98 GLU H H 7.769 0.006 1 775 98 98 GLU HA H 4.060 0.001 1 776 98 98 GLU HB2 H 1.843 0.014 2 777 98 98 GLU HB3 H 2.111 0.000 2 778 98 98 GLU HG2 H 2.187 0.009 2 779 98 98 GLU HG3 H 2.407 0.006 2 780 98 98 GLU CA C 56.194 0.097 1 781 98 98 GLU CB C 29.960 0.054 1 782 98 98 GLU CG C 36.449 0.000 1 783 98 98 GLU N N 115.429 0.082 1 784 99 99 ASP H H 6.753 0.006 1 785 99 99 ASP HA H 4.434 0.003 1 786 99 99 ASP HB2 H 2.876 0.008 2 787 99 99 ASP HB3 H 2.876 0.008 2 788 99 99 ASP CA C 54.269 0.098 1 789 99 99 ASP CB C 39.720 0.184 1 790 99 99 ASP N N 118.244 0.028 1 791 100 100 LYS H H 8.982 0.005 1 792 100 100 LYS HA H 4.191 0.006 1 793 100 100 LYS HB2 H 1.796 0.000 2 794 100 100 LYS HB3 H 1.796 0.000 2 795 100 100 LYS HG2 H 1.564 0.005 2 796 100 100 LYS HG3 H 1.564 0.005 2 797 100 100 LYS HD2 H 1.624 0.000 2 798 100 100 LYS HD3 H 1.624 0.000 2 799 100 100 LYS HE2 H 3.004 0.000 2 800 100 100 LYS HE3 H 3.004 0.000 2 801 100 100 LYS CA C 57.368 0.001 1 802 100 100 LYS CB C 32.236 0.082 1 803 100 100 LYS CG C 24.937 0.000 1 804 100 100 LYS CE C 41.980 0.000 1 805 100 100 LYS N N 129.789 0.045 1 806 101 101 GLU H H 8.321 0.005 1 807 101 101 GLU HA H 4.438 0.004 1 808 101 101 GLU HB2 H 1.761 0.009 2 809 101 101 GLU HB3 H 2.119 0.010 2 810 101 101 GLU HG2 H 2.141 0.010 2 811 101 101 GLU HG3 H 2.141 0.010 2 812 101 101 GLU CA C 54.670 0.015 1 813 101 101 GLU CB C 28.406 0.093 1 814 101 101 GLU CG C 36.169 0.000 1 815 101 101 GLU N N 122.764 0.052 1 816 102 102 SER H H 7.207 0.006 1 817 102 102 SER HA H 4.695 0.002 1 818 102 102 SER HB2 H 3.601 0.014 2 819 102 102 SER HB3 H 3.794 0.012 2 820 102 102 SER CA C 57.021 0.045 1 821 102 102 SER CB C 66.130 0.163 1 822 102 102 SER N N 110.554 0.023 1 823 103 103 ASN H H 7.845 0.006 1 824 103 103 ASN HA H 4.817 0.005 1 825 103 103 ASN HB2 H 2.733 0.006 2 826 103 103 ASN HB3 H 2.992 0.011 2 827 103 103 ASN CA C 52.625 0.162 1 828 103 103 ASN CB C 39.043 0.069 1 829 103 103 ASN N N 117.916 0.041 1 830 104 104 ALA H H 8.787 0.004 1 831 104 104 ALA HA H 4.186 0.009 1 832 104 104 ALA HB H 1.357 0.005 1 833 104 104 ALA CA C 52.840 0.016 1 834 104 104 ALA CB C 18.806 0.098 1 835 104 104 ALA N N 125.176 0.035 1 836 105 105 LEU H H 8.423 0.006 1 837 105 105 LEU HB2 H 1.628 0.005 2 838 105 105 LEU HB3 H 1.628 0.005 2 839 105 105 LEU HD1 H 0.940 0.003 2 840 105 105 LEU HD2 H 0.940 0.003 2 841 105 105 LEU CB C 41.712 0.115 1 842 105 105 LEU CG C 25.853 0.000 1 843 105 105 LEU CD1 C 23.734 0.000 2 844 105 105 LEU CD2 C 23.734 0.000 2 845 105 105 LEU N N 121.111 0.024 1 846 106 106 ARG H H 8.401 0.003 1 847 106 106 ARG HB2 H 1.352 0.000 2 848 106 106 ARG HB3 H 1.352 0.000 2 849 106 106 ARG HG2 H 1.227 0.002 2 850 106 106 ARG HG3 H 1.227 0.002 2 851 106 106 ARG HD2 H 2.720 0.000 2 852 106 106 ARG HD3 H 2.814 0.000 2 853 106 106 ARG CA C 55.288 0.044 1 854 106 106 ARG CB C 30.989 0.061 1 855 106 106 ARG CG C 26.584 0.000 1 856 106 106 ARG CD C 42.863 0.000 1 857 106 106 ARG N N 121.167 0.077 1 858 107 107 PHE H H 8.030 0.003 1 859 107 107 PHE HA H 4.590 0.007 1 860 107 107 PHE HB2 H 2.827 0.004 2 861 107 107 PHE HB3 H 2.968 0.014 2 862 107 107 PHE CA C 56.986 0.077 1 863 107 107 PHE CB C 40.158 0.094 1 864 107 107 PHE N N 119.996 0.023 1 865 108 108 GLU H H 8.446 0.005 1 866 108 108 GLU CA C 54.019 0.000 1 867 108 108 GLU CB C 30.014 0.000 1 868 108 108 GLU N N 124.603 0.065 1 869 109 109 PRO HA H 4.359 0.003 1 870 109 109 PRO HB2 H 1.878 0.017 2 871 109 109 PRO HB3 H 2.217 0.009 2 872 109 109 PRO HD2 H 3.630 0.004 2 873 109 109 PRO HD3 H 3.630 0.004 2 874 109 109 PRO CA C 63.279 0.040 1 875 109 109 PRO CB C 32.142 0.063 1 876 109 109 PRO CG C 27.457 0.000 1 877 109 109 PRO CD C 50.673 0.000 1 878 110 110 THR H H 8.259 0.004 1 879 110 110 THR HA H 4.191 0.000 1 880 110 110 THR HB H 4.241 0.000 1 881 110 110 THR HG2 H 1.135 0.003 1 882 110 110 THR CA C 62.041 0.080 1 883 110 110 THR CB C 69.918 0.150 1 884 110 110 THR N N 114.339 0.018 1 885 111 111 LEU H H 8.225 0.005 1 886 111 111 LEU HA H 4.260 0.006 1 887 111 111 LEU HB2 H 1.486 0.006 2 888 111 111 LEU HB3 H 1.486 0.006 2 889 111 111 LEU HD1 H 0.798 0.007 2 890 111 111 LEU HD2 H 0.798 0.007 2 891 111 111 LEU CA C 55.293 0.057 1 892 111 111 LEU CB C 42.249 0.065 1 893 111 111 LEU CG C 24.433 2.329 1 894 111 111 LEU N N 124.482 0.008 1 895 112 112 GLU H H 8.273 0.004 1 896 112 112 GLU CB C 30.297 0.000 1 897 112 112 GLU N N 121.399 0.023 1 stop_ save_