data_15194 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of truncated SUMO from Trypanosoma brucei ; _BMRB_accession_number 15194 _BMRB_flat_file_name bmr15194.str _Entry_type original _Submission_date 2007-03-21 _Accession_date 2007-03-21 _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 Shang Qiang . . 2 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" 478 "13C chemical shifts" 375 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'add PubMed ID' 2008-10-16 update BMRB 'complete entry citation' 2007-08-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of truncated SUMO from Trypanosoma brucei' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636839 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shang Qiang . . 2 Lin Lin . . 3 Zhang Jiahai . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 104 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'small ubiquitin-like modifier' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'small ubiquitin-like modifier' $small_ubiquitin-like_modifier stop_ _System_molecular_weight 12300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_small_ubiquitin-like_modifier _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common small_ubiquitin-like_modifier _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSNNGGEPSNNGGEGAEGTC KEETALVAVKVVNADGAEMF FRIKSRTALKKLIDTYCKKQ GISRNSVRFLFDGTPIDETK TPEELGMEDDDVIDAMVEQT GGLGHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 ASN 4 3 ASN 5 4 GLY 6 5 GLY 7 6 GLU 8 7 PRO 9 8 SER 10 9 ASN 11 10 ASN 12 11 GLY 13 12 GLY 14 13 GLU 15 14 GLY 16 15 ALA 17 16 GLU 18 17 GLY 19 18 THR 20 19 CYS 21 20 LYS 22 21 GLU 23 22 GLU 24 23 THR 25 24 ALA 26 25 LEU 27 26 VAL 28 27 ALA 29 28 VAL 30 29 LYS 31 30 VAL 32 31 VAL 33 32 ASN 34 33 ALA 35 34 ASP 36 35 GLY 37 36 ALA 38 37 GLU 39 38 MET 40 39 PHE 41 40 PHE 42 41 ARG 43 42 ILE 44 43 LYS 45 44 SER 46 45 ARG 47 46 THR 48 47 ALA 49 48 LEU 50 49 LYS 51 50 LYS 52 51 LEU 53 52 ILE 54 53 ASP 55 54 THR 56 55 TYR 57 56 CYS 58 57 LYS 59 58 LYS 60 59 GLN 61 60 GLY 62 61 ILE 63 62 SER 64 63 ARG 65 64 ASN 66 65 SER 67 66 VAL 68 67 ARG 69 68 PHE 70 69 LEU 71 70 PHE 72 71 ASP 73 72 GLY 74 73 THR 75 74 PRO 76 75 ILE 77 76 ASP 78 77 GLU 79 78 THR 80 79 LYS 81 80 THR 82 81 PRO 83 82 GLU 84 83 GLU 85 84 LEU 86 85 GLY 87 86 MET 88 87 GLU 89 88 ASP 90 89 ASP 91 90 ASP 92 91 VAL 93 92 ILE 94 93 ASP 95 94 ALA 96 95 MET 97 96 VAL 98 97 GLU 99 98 GLN 100 99 THR 101 100 GLY 102 101 GLY 103 102 LEU 104 103 GLY 105 104 HIS 106 105 HIS 107 106 HIS 108 107 HIS 109 108 HIS 110 109 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 2K8H "Solution Structure Of Sumo From Trypanosoma Brucei" 100.00 110 99.09 99.09 2.43e-73 EMBL CBH11308 "small ubiquitin protein, putative [Trypanosoma brucei gambiense DAL972]" 91.82 114 100.00 100.00 5.43e-66 GB AAX79561 "small ubiquitin protein, putative [Trypanosoma brucei]" 91.82 114 100.00 100.00 6.40e-66 GB AAZ11434 "small ubiquitin protein, putative [Trypanosoma brucei brucei TREU927]" 91.82 114 100.00 100.00 6.40e-66 REF XP_011773595 "small ubiquitin protein, putative [Trypanosoma brucei gambiense DAL972]" 91.82 114 100.00 100.00 5.43e-66 REF XP_844993 "small ubiquitin protein [Trypanosoma brucei brucei TREU927]" 91.82 114 100.00 100.00 6.40e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $small_ubiquitin-like_modifier '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 $small_ubiquitin-like_modifier '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 $small_ubiquitin-like_modifier 0.8 mM '[U-100% 13C; U-100% 15N]' EDTA 1.5 mM 'natural abundance' D2O 10 % '[U-100% 2H]' PMSF 1 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' phosphate 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(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_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 100 . mM pH 6.25 . 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 water C 13 protons ppm 4.808 internal indirect . . . 0.251449530 water H 1 protons ppm 4.808 internal direct . . . 1 water N 15 nitrogen ppm 4.808 internal 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 '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)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 'small ubiquitin-like modifier' _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 0 1 MET HA H 4.724 0.01 1 2 0 1 MET HB2 H 2.313 0.01 1 3 0 1 MET HB3 H 2.086 0.01 1 4 0 1 MET HE H 1.841 0.01 1 5 0 1 MET C C 176.511 0.1 1 6 0 1 MET CB C 34.478 0.1 1 7 0 1 MET CG C 32.878 0.1 1 8 1 2 SER H H 8.615 0.01 1 9 1 2 SER HA H 4.511 0.01 1 10 1 2 SER HB2 H 3.482 0.01 1 11 1 2 SER HB3 H 3.482 0.01 1 12 1 2 SER C C 174.596 0.1 1 13 1 2 SER CA C 58.757 0.1 1 14 1 2 SER CB C 64.071 0.1 1 15 1 2 SER N N 117.343 0.1 1 16 2 3 ASN H H 8.529 0.01 1 17 2 3 ASN HA H 5.189 0.01 1 18 2 3 ASN HB2 H 2.837 0.01 1 19 2 3 ASN HB3 H 2.837 0.01 1 20 2 3 ASN C C 175.271 0.1 1 21 2 3 ASN CA C 55.698 0.1 1 22 2 3 ASN CB C 41.397 0.1 1 23 2 3 ASN N N 120.047 0.1 1 24 3 4 ASN H H 9.551 0.01 1 25 3 4 ASN HA H 3.953 0.01 1 26 3 4 ASN HB2 H 2.596 0.01 1 27 3 4 ASN HB3 H 2.596 0.01 1 28 3 4 ASN C C 176.469 0.1 1 29 3 4 ASN CA C 54.508 0.1 1 30 3 4 ASN CB C 38.794 0.1 1 31 3 4 ASN N N 131.263 0.1 1 32 4 5 GLY H H 8.771 0.01 1 33 4 5 GLY HA2 H 3.878 0.01 1 34 4 5 GLY C C 173.990 0.1 1 35 4 5 GLY CA C 45.425 0.1 1 36 4 5 GLY N N 102.788 0.1 1 37 5 6 GLY H H 8.402 0.01 1 38 5 6 GLY HA2 H 3.883 0.01 1 39 5 6 GLY HA3 H 3.883 0.01 1 40 5 6 GLY C C 173.934 0.1 1 41 5 6 GLY CA C 44.972 0.1 1 42 5 6 GLY N N 121.865 0.1 1 43 6 7 GLU H H 8.321 0.01 1 44 6 7 GLU C C 174.854 0.1 1 45 6 7 GLU CA C 54.624 0.1 1 46 6 7 GLU CB C 29.602 0.1 1 47 6 7 GLU N N 121.814 0.1 1 48 7 8 PRO HA H 4.369 0.01 1 49 7 8 PRO HB2 H 2.225 0.01 1 50 7 8 PRO HB3 H 1.867 0.01 1 51 7 8 PRO HG2 H 1.941 0.01 1 52 7 8 PRO HG3 H 1.941 0.01 1 53 7 8 PRO HD2 H 3.745 0.01 1 54 7 8 PRO HD3 H 3.644 0.01 1 55 7 8 PRO C C 177.122 0.1 1 56 7 8 PRO CA C 63.754 0.1 1 57 7 8 PRO CB C 32.040 0.1 1 58 7 8 PRO CG C 27.276 0.1 1 59 7 8 PRO CD C 50.756 0.1 1 60 8 9 SER H H 8.484 0.01 1 61 8 9 SER HA H 4.343 0.01 1 62 8 9 SER HB2 H 3.792 0.01 1 63 8 9 SER HB3 H 3.792 0.01 1 64 8 9 SER C C 174.528 0.1 1 65 8 9 SER CA C 58.447 0.1 1 66 8 9 SER CB C 63.968 0.1 1 67 8 9 SER N N 115.838 0.1 1 68 9 10 ASN H H 8.515 0.01 1 69 9 10 ASN HA H 4.692 0.01 1 70 9 10 ASN HB2 H 2.989 0.01 1 71 9 10 ASN HB3 H 2.747 0.01 1 72 9 10 ASN C C 175.159 0.1 1 73 9 10 ASN CA C 53.358 0.1 1 74 9 10 ASN CB C 39.020 0.1 1 75 9 10 ASN N N 120.708 0.1 1 76 10 11 ASN H H 8.514 0.01 1 77 10 11 ASN HA H 4.668 0.01 1 78 10 11 ASN HB2 H 2.982 0.01 1 79 10 11 ASN HB3 H 2.748 0.01 1 80 10 11 ASN HD21 H 7.661 0.01 1 81 10 11 ASN HD22 H 6.963 0.01 1 82 10 11 ASN C C 175.860 0.1 1 83 10 11 ASN CA C 53.452 0.1 1 84 10 11 ASN CB C 38.851 0.1 1 85 10 11 ASN N N 119.328 0.1 1 86 10 11 ASN ND2 N 112.450 0.1 1 87 11 12 GLY H H 8.512 0.01 1 88 11 12 GLY HA2 H 3.907 0.01 1 89 11 12 GLY HA3 H 3.701 0.01 1 90 11 12 GLY C C 174.740 0.1 1 91 11 12 GLY CA C 45.519 0.1 1 92 11 12 GLY N N 109.431 0.1 1 93 12 13 GLY H H 8.387 0.01 1 94 12 13 GLY HA2 H 3.904 0.01 1 95 12 13 GLY HA3 H 3.904 0.01 1 96 12 13 GLY C C 174.356 0.1 1 97 12 13 GLY CA C 45.181 0.1 1 98 12 13 GLY N N 108.836 0.1 1 99 13 14 GLU H H 8.465 0.01 1 100 13 14 GLU HA H 4.220 0.01 1 101 13 14 GLU HB2 H 2.000 0.01 1 102 13 14 GLU HB3 H 1.880 0.01 1 103 13 14 GLU HG2 H 2.193 0.01 1 104 13 14 GLU HG3 H 2.193 0.01 1 105 13 14 GLU C C 177.272 0.1 1 106 13 14 GLU CA C 56.943 0.1 1 107 13 14 GLU CB C 30.092 0.1 1 108 13 14 GLU CG C 35.841 0.1 1 109 13 14 GLU N N 120.832 0.1 1 110 14 15 GLY H H 8.574 0.01 1 111 14 15 GLY HA2 H 3.883 0.01 1 112 14 15 GLY HA3 H 3.883 0.01 1 113 14 15 GLY C C 174.167 0.1 1 114 14 15 GLY CA C 45.390 0.1 1 115 14 15 GLY N N 110.265 0.1 1 116 15 16 ALA H H 8.199 0.01 1 117 15 16 ALA HA H 4.255 0.01 1 118 15 16 ALA HB H 1.302 0.01 1 119 15 16 ALA C C 178.014 0.1 1 120 15 16 ALA CA C 52.655 0.1 1 121 15 16 ALA CB C 19.309 0.1 1 122 15 16 ALA N N 123.828 0.1 1 123 16 17 GLU H H 8.579 0.01 1 124 16 17 GLU HA H 4.191 0.01 1 125 16 17 GLU HB2 H 1.942 0.01 1 126 16 17 GLU HB3 H 1.942 0.01 1 127 16 17 GLU HG2 H 2.215 0.01 1 128 16 17 GLU HG3 H 2.215 0.01 1 129 16 17 GLU C C 177.260 0.1 1 130 16 17 GLU CA C 57.175 0.1 1 131 16 17 GLU CB C 30.023 0.1 1 132 16 17 GLU CG C 35.846 0.1 1 133 16 17 GLU N N 120.137 0.1 1 134 17 18 GLY H H 8.459 0.01 1 135 17 18 GLY HA2 H 3.929 0.01 1 136 17 18 GLY HA3 H 3.739 0.01 1 137 17 18 GLY C C 174.534 0.1 1 138 17 18 GLY CA C 45.547 0.1 1 139 17 18 GLY N N 109.832 0.1 1 140 18 19 THR H H 8.076 0.01 1 141 18 19 THR HA H 4.439 0.01 1 142 18 19 THR HB H 4.302 0.01 1 143 18 19 THR HG1 H 4.153 0.01 1 144 18 19 THR HG2 H 1.116 0.01 1 145 18 19 THR C C 174.667 0.1 1 146 18 19 THR CA C 62.193 0.1 1 147 18 19 THR CB C 70.219 0.1 1 148 18 19 THR CG2 C 21.131 0.1 1 149 18 19 THR N N 113.359 0.1 1 150 19 20 CYS H H 8.504 0.01 1 151 19 20 CYS HA H 4.644 0.01 1 152 19 20 CYS HB2 H 2.645 0.01 1 153 19 20 CYS HB3 H 2.645 0.01 1 154 19 20 CYS C C 174.713 0.1 1 155 19 20 CYS CA C 58.670 0.1 1 156 19 20 CYS CB C 27.841 0.1 1 157 19 20 CYS N N 121.806 0.1 1 158 20 21 LYS H H 8.549 0.01 1 159 20 21 LYS HA H 4.215 0.01 1 160 20 21 LYS HB2 H 1.721 0.01 1 161 20 21 LYS HB3 H 1.721 0.01 1 162 20 21 LYS HG2 H 1.583 0.01 1 163 20 21 LYS HG3 H 1.583 0.01 1 164 20 21 LYS HE2 H 2.896 0.01 1 165 20 21 LYS HE3 H 2.896 0.01 1 166 20 21 LYS C C 176.576 0.1 1 167 20 21 LYS CA C 56.848 0.1 1 168 20 21 LYS CB C 36.958 0.1 1 169 20 21 LYS CG C 24.199 0.1 1 170 20 21 LYS CD C 28.396 0.1 1 171 20 21 LYS CE C 41.951 0.1 1 172 20 21 LYS N N 124.529 0.1 1 173 21 22 GLU H H 8.497 0.01 1 174 21 22 GLU HA H 4.413 0.01 1 175 21 22 GLU HB2 H 1.906 0.01 1 176 21 22 GLU HB3 H 1.906 0.01 1 177 21 22 GLU HG2 H 2.180 0.01 1 178 21 22 GLU HG3 H 2.180 0.01 1 179 21 22 GLU C C 176.610 0.1 1 180 21 22 GLU CA C 56.804 0.1 1 181 21 22 GLU CB C 30.258 0.1 1 182 21 22 GLU CG C 35.913 0.1 1 183 21 22 GLU N N 122.066 0.1 1 184 22 23 GLU H H 8.515 0.01 1 185 22 23 GLU HA H 4.250 0.01 1 186 22 23 GLU HB2 H 1.974 0.01 1 187 22 23 GLU HB3 H 1.900 0.01 1 188 22 23 GLU HG3 H 2.184 0.01 1 189 22 23 GLU C C 176.578 0.1 1 190 22 23 GLU CA C 56.781 0.1 1 191 22 23 GLU CB C 30.266 0.1 1 192 22 23 GLU CG C 35.908 0.1 1 193 22 23 GLU N N 122.297 0.1 1 194 23 24 THR H H 8.157 0.01 1 195 23 24 THR HA H 4.358 0.01 1 196 23 24 THR HB H 3.885 0.01 1 197 23 24 THR HG2 H 1.302 0.01 1 198 23 24 THR C C 173.204 0.1 1 199 23 24 THR CA C 62.193 0.1 1 200 23 24 THR CB C 70.361 0.1 1 201 23 24 THR CG2 C 21.456 0.1 1 202 23 24 THR N N 115.107 0.1 1 203 24 25 ALA H H 8.705 0.01 1 204 24 25 ALA HA H 3.751 0.01 1 205 24 25 ALA HB H 1.414 0.01 1 206 24 25 ALA C C 179.369 0.1 1 207 24 25 ALA CA C 53.141 0.1 1 208 24 25 ALA CB C 18.434 0.1 1 209 24 25 ALA N N 129.036 0.1 1 210 25 26 LEU H H 8.631 0.01 1 211 25 26 LEU HA H 4.482 0.01 1 212 25 26 LEU HB2 H 1.541 0.01 1 213 25 26 LEU HB3 H 1.074 0.01 1 214 25 26 LEU HG H 1.491 0.01 1 215 25 26 LEU HD1 H 0.719 0.01 1 216 25 26 LEU HD2 H 0.603 0.01 1 217 25 26 LEU C C 176.546 0.1 1 218 25 26 LEU CA C 54.035 0.1 1 219 25 26 LEU CB C 44.926 0.1 1 220 25 26 LEU CD1 C 24.854 0.1 1 221 25 26 LEU CD2 C 23.828 0.1 1 222 25 26 LEU N N 124.056 0.1 1 223 26 27 VAL H H 9.383 0.01 1 224 26 27 VAL HA H 4.424 0.01 1 225 26 27 VAL HB H 1.675 0.01 1 226 26 27 VAL HG1 H 0.572 0.01 1 227 26 27 VAL HG2 H 0.572 0.01 1 228 26 27 VAL C C 173.454 0.1 1 229 26 27 VAL CA C 60.474 0.1 1 230 26 27 VAL CB C 34.537 0.1 1 231 26 27 VAL CG1 C 20.159 0.1 1 232 26 27 VAL CG2 C 20.159 0.1 1 233 26 27 VAL N N 121.865 0.1 1 234 27 28 ALA H H 8.900 0.01 1 235 27 28 ALA HA H 5.111 0.01 1 236 27 28 ALA HB H 1.334 0.01 1 237 27 28 ALA C C 176.574 0.1 1 238 27 28 ALA CA C 50.808 0.1 1 239 27 28 ALA CB C 19.256 0.1 1 240 27 28 ALA N N 130.892 0.1 1 241 28 29 VAL H H 8.779 0.01 1 242 28 29 VAL HA H 4.982 0.01 1 243 28 29 VAL HB H 1.827 0.01 1 244 28 29 VAL HG1 H 0.548 0.01 1 245 28 29 VAL HG2 H 0.548 0.01 1 246 28 29 VAL C C 174.041 0.1 1 247 28 29 VAL CA C 59.406 0.1 1 248 28 29 VAL CB C 35.833 0.1 1 249 28 29 VAL CG1 C 21.311 0.1 1 250 28 29 VAL CG2 C 21.311 0.1 1 251 28 29 VAL N N 117.605 0.1 1 252 29 30 LYS H H 8.410 0.01 1 253 29 30 LYS HA H 5.182 0.01 1 254 29 30 LYS HB3 H 1.337 0.01 1 255 29 30 LYS HG2 H 1.091 0.01 1 256 29 30 LYS HG3 H 1.021 0.01 1 257 29 30 LYS HD2 H 1.397 0.01 1 258 29 30 LYS HD3 H 1.397 0.01 1 259 29 30 LYS C C 174.806 0.1 1 260 29 30 LYS CA C 54.030 0.1 1 261 29 30 LYS CB C 35.698 0.1 1 262 29 30 LYS CG C 24.228 0.1 1 263 29 30 LYS CD C 29.328 0.1 1 264 29 30 LYS CE C 42.028 0.1 1 265 29 30 LYS N N 120.207 0.1 1 266 30 31 VAL H H 9.089 0.01 1 267 30 31 VAL HA H 5.042 0.01 1 268 30 31 VAL HB H 1.824 0.01 1 269 30 31 VAL HG1 H 0.583 0.01 1 270 30 31 VAL HG2 H 0.583 0.01 1 271 30 31 VAL C C 176.246 0.1 1 272 30 31 VAL CA C 60.775 0.1 1 273 30 31 VAL CB C 32.989 0.1 1 274 30 31 VAL CG1 C 21.278 0.1 1 275 30 31 VAL CG2 C 21.278 0.1 1 276 30 31 VAL N N 122.845 0.1 1 277 31 32 VAL H H 9.026 0.1 1 278 31 32 VAL HA H 4.557 0.01 1 279 31 32 VAL HB H 2.039 0.01 1 280 31 32 VAL HG1 H 0.866 0.01 1 281 31 32 VAL HG2 H 0.866 0.01 1 282 31 32 VAL C C 175.669 0.1 1 283 31 32 VAL CA C 60.441 0.1 1 284 31 32 VAL CB C 34.124 0.1 1 285 31 32 VAL CG1 C 21.312 0.1 1 286 31 32 VAL CG2 C 21.312 0.1 1 287 31 32 VAL N N 128.147 0.1 1 288 32 33 ASN H H 8.305 0.01 1 289 32 33 ASN HA H 5.423 0.01 1 290 32 33 ASN HB2 H 3.413 0.01 1 291 32 33 ASN HB3 H 2.976 0.01 1 292 32 33 ASN C C 174.011 0.1 1 293 32 33 ASN CA C 51.152 0.1 1 294 32 33 ASN CB C 39.656 0.1 1 295 32 33 ASN N N 125.360 0.1 1 296 33 34 ALA H H 8.591 0.01 1 297 33 34 ALA HA H 4.103 0.01 1 298 33 34 ALA HB H 1.445 0.01 1 299 33 34 ALA C C 178.359 0.1 1 300 33 34 ALA CA C 54.864 0.1 1 301 33 34 ALA CB C 18.942 0.1 1 302 33 34 ALA N N 122.186 0.1 1 303 34 35 ASP H H 7.747 0.01 1 304 34 35 ASP HA H 4.844 0.01 1 305 34 35 ASP HB2 H 2.770 0.01 1 306 34 35 ASP HB3 H 2.603 0.01 1 307 34 35 ASP C C 176.733 0.1 1 308 34 35 ASP CA C 53.980 0.1 1 309 34 35 ASP CB C 41.264 0.1 1 310 34 35 ASP N N 115.177 0.1 1 311 35 36 GLY H H 8.232 0.01 1 312 35 36 GLY HA2 H 3.518 0.01 1 313 35 36 GLY HA3 H 3.518 0.01 1 314 35 36 GLY C C 174.077 0.1 1 315 35 36 GLY CA C 45.197 0.1 1 316 35 36 GLY N N 108.319 0.1 1 317 36 37 ALA H H 7.979 0.01 1 318 36 37 ALA HA H 4.324 0.01 1 319 36 37 ALA HB H 1.357 0.01 1 320 36 37 ALA C C 177.351 0.1 1 321 36 37 ALA CA C 52.497 0.1 1 322 36 37 ALA CB C 19.159 0.1 1 323 36 37 ALA N N 124.816 0.1 1 324 37 38 GLU H H 8.674 0.01 1 325 37 38 GLU HA H 5.100 0.01 1 326 37 38 GLU HB2 H 1.814 0.01 1 327 37 38 GLU HB3 H 1.814 0.01 1 328 37 38 GLU HG2 H 2.271 0.01 1 329 37 38 GLU HG3 H 1.984 0.01 1 330 37 38 GLU C C 175.999 0.1 1 331 37 38 GLU CA C 54.855 0.1 1 332 37 38 GLU CB C 33.378 0.1 1 333 37 38 GLU CG C 35.841 0.1 1 334 37 38 GLU N N 121.181 0.1 1 335 38 39 MET H H 8.870 0.01 1 336 38 39 MET HA H 4.562 0.01 1 337 38 39 MET HB2 H 2.010 0.01 1 338 38 39 MET HB3 H 2.010 0.01 1 339 38 39 MET HG2 H 2.519 0.01 1 340 38 39 MET HG3 H 2.519 0.01 1 341 38 39 MET HE H 2.183 0.01 1 342 38 39 MET C C 173.634 0.1 1 343 38 39 MET CA C 55.331 0.1 1 344 38 39 MET CB C 36.969 0.1 1 345 38 39 MET CG C 32.135 0.1 1 346 38 39 MET N N 122.848 0.1 1 347 39 40 PHE H H 8.632 0.01 1 348 39 40 PHE HA H 4.905 0.01 1 349 39 40 PHE HB2 H 2.939 0.01 1 350 39 40 PHE HB3 H 2.797 0.01 1 351 39 40 PHE C C 175.095 0.1 1 352 39 40 PHE CA C 58.004 0.1 1 353 39 40 PHE CB C 40.968 0.1 1 354 39 40 PHE N N 125.302 0.1 1 355 40 41 PHE H H 8.977 0.01 1 356 40 41 PHE HA H 4.415 0.01 1 357 40 41 PHE HB2 H 2.815 0.01 1 358 40 41 PHE HB3 H 2.815 0.01 1 359 40 41 PHE C C 174.801 0.1 1 360 40 41 PHE CA C 57.234 0.1 1 361 40 41 PHE CB C 44.814 0.1 1 362 40 41 PHE N N 121.279 0.1 1 363 41 42 ARG H H 8.604 0.01 1 364 41 42 ARG HA H 5.138 0.01 1 365 41 42 ARG HB2 H 1.827 0.01 1 366 41 42 ARG HB3 H 1.604 0.01 1 367 41 42 ARG HG2 H 1.567 0.01 1 368 41 42 ARG HG3 H 1.567 0.01 1 369 41 42 ARG HD2 H 3.108 0.01 1 370 41 42 ARG HD3 H 3.108 0.01 1 371 41 42 ARG C C 175.875 0.1 1 372 41 42 ARG CA C 55.859 0.1 1 373 41 42 ARG CB C 31.419 0.1 1 374 41 42 ARG CD C 43.391 0.1 1 375 41 42 ARG N N 121.873 0.1 1 376 42 43 ILE H H 9.014 0.01 1 377 42 43 ILE HA H 4.766 0.01 1 378 42 43 ILE HB H 1.837 0.01 1 379 42 43 ILE C C 174.705 0.1 1 380 42 43 ILE CA C 58.829 0.1 1 381 42 43 ILE CB C 41.196 0.1 1 382 42 43 ILE CG2 C 19.500 0.1 1 383 42 43 ILE N N 119.627 0.1 1 384 43 44 LYS H H 8.729 0.01 1 385 43 44 LYS HA H 4.463 0.01 1 386 43 44 LYS HB2 H 1.922 0.01 1 387 43 44 LYS HB3 H 1.731 0.01 1 388 43 44 LYS HD2 H 1.604 0.01 1 389 43 44 LYS HD3 H 1.604 0.01 1 390 43 44 LYS HE2 H 2.893 0.01 1 391 43 44 LYS HE3 H 2.893 0.01 1 392 43 44 LYS C C 179.407 0.1 1 393 43 44 LYS CA C 57.439 0.1 1 394 43 44 LYS CB C 32.425 0.1 1 395 43 44 LYS CE C 42.058 0.1 1 396 43 44 LYS N N 122.793 0.1 1 397 44 45 SER H H 8.747 0.01 1 398 44 45 SER HA H 4.507 0.01 1 399 44 45 SER HB2 H 3.632 0.01 1 400 44 45 SER HB3 H 3.848 0.01 1 401 44 45 SER C C 174.660 0.1 1 402 44 45 SER CA C 61.520 0.1 1 403 44 45 SER CB C 62.860 0.1 1 404 44 45 SER N N 118.299 0.1 1 405 45 46 ARG H H 7.612 0.01 1 406 45 46 ARG HA H 4.594 0.01 1 407 45 46 ARG HB2 H 2.141 0.01 1 408 45 46 ARG HB3 H 1.540 0.01 1 409 45 46 ARG HD2 H 3.068 0.01 1 410 45 46 ARG HD3 H 3.068 0.01 1 411 45 46 ARG C C 175.553 0.1 1 412 45 46 ARG CA C 55.694 0.1 1 413 45 46 ARG CB C 29.708 0.1 1 414 45 46 ARG CD C 43.451 0.1 1 415 45 46 ARG N N 115.701 0.1 1 416 46 47 THR H H 7.397 0.01 1 417 46 47 THR HA H 4.418 0.01 1 418 46 47 THR HB H 4.132 0.01 1 419 46 47 THR HG2 H 1.124 0.01 1 420 46 47 THR C C 173.891 0.1 1 421 46 47 THR CA C 61.991 0.1 1 422 46 47 THR CB C 70.077 0.1 1 423 46 47 THR CG2 C 21.286 0.1 1 424 46 47 THR N N 117.764 0.1 1 425 47 48 ALA H H 8.277 0.01 1 426 47 48 ALA HA H 4.329 0.01 1 427 47 48 ALA HB H 1.324 0.01 1 428 47 48 ALA C C 176.718 0.1 1 429 47 48 ALA CA C 52.564 0.01 1 430 47 48 ALA CB C 19.219 0.1 1 431 47 48 ALA N N 127.269 0.1 1 432 48 49 LEU H H 8.275 0.01 1 433 48 49 LEU HA H 3.852 0.01 1 434 48 49 LEU HB2 H 1.567 0.01 1 435 48 49 LEU HB3 H 1.089 0.01 1 436 48 49 LEU HG H 1.466 0.01 1 437 48 49 LEU HD1 H 0.516 0.01 1 438 48 49 LEU HD2 H 0.516 0.01 1 439 48 49 LEU C C 176.890 0.1 1 440 48 49 LEU CA C 56.591 0.1 1 441 48 49 LEU CB C 42.188 0.1 1 442 48 49 LEU CG C 25.978 0.1 1 443 48 49 LEU CD1 C 23.678 0.1 1 444 48 49 LEU CD2 C 23.678 0.1 1 445 48 49 LEU N N 122.105 0.1 1 446 49 50 LYS H H 8.161 0.01 1 447 49 50 LYS HA H 3.665 0.01 1 448 49 50 LYS HB2 H 1.696 0.01 1 449 49 50 LYS HB3 H 1.509 0.01 1 450 49 50 LYS HG2 H 1.223 0.01 1 451 49 50 LYS HG3 H 1.223 0.01 1 452 49 50 LYS HD2 H 1.481 0.01 1 453 49 50 LYS HD3 H 1.481 0.01 1 454 49 50 LYS HE2 H 2.897 0.01 1 455 49 50 LYS HE3 H 2.897 0.01 1 456 49 50 LYS C C 176.209 0.1 1 457 49 50 LYS CA C 60.036 0.1 1 458 49 50 LYS CB C 33.556 0.1 1 459 49 50 LYS CG C 23.878 0.1 1 460 49 50 LYS CD C 28.978 0.1 1 461 49 50 LYS CE C 42.178 0.1 1 462 49 50 LYS N N 119.561 0.1 1 463 50 51 LYS H H 7.421 0.01 1 464 50 51 LYS HA H 4.044 0.01 1 465 50 51 LYS HB2 H 1.765 0.01 1 466 50 51 LYS HB3 H 1.765 0.01 1 467 50 51 LYS HG2 H 1.387 0.01 1 468 50 51 LYS HG3 H 1.387 0.01 1 469 50 51 LYS HD2 H 1.637 0.01 1 470 50 51 LYS HD3 H 1.637 0.01 1 471 50 51 LYS HE2 H 2.919 0.01 1 472 50 51 LYS HE3 H 2.919 0.01 1 473 50 51 LYS C C 179.125 0.1 1 474 50 51 LYS CA C 58.349 0.1 1 475 50 51 LYS CB C 31.677 0.1 1 476 50 51 LYS CG C 24.328 0.1 1 477 50 51 LYS CD C 28.552 0.1 1 478 50 51 LYS CE C 41.928 0.1 1 479 50 51 LYS N N 114.955 0.1 1 480 51 52 LEU H H 7.590 0.01 1 481 51 52 LEU HA H 4.878 0.01 1 482 51 52 LEU HB2 H 1.491 0.01 1 483 51 52 LEU HB3 H 1.266 0.01 1 484 51 52 LEU HD1 H 0.456 0.01 1 485 51 52 LEU HD2 H 0.456 0.01 1 486 51 52 LEU C C 177.510 0.1 1 487 51 52 LEU CA C 58.588 0.1 1 488 51 52 LEU CB C 41.123 0.1 1 489 51 52 LEU CD1 C 24.218 0.1 1 490 51 52 LEU CD2 C 24.218 0.1 1 491 51 52 LEU N N 121.857 0.1 1 492 52 53 ILE H H 7.664 0.01 1 493 52 53 ILE HA H 4.562 0.01 1 494 52 53 ILE HB H 1.458 0.01 1 495 52 53 ILE C C 178.208 0.1 1 496 52 53 ILE CA C 65.390 0.1 1 497 52 53 ILE CB C 37.425 0.1 1 498 52 53 ILE CG1 C 29.309 0.1 1 499 52 53 ILE N N 120.658 0.1 1 500 53 54 ASP H H 8.704 0.01 1 501 53 54 ASP HA H 4.268 0.01 1 502 53 54 ASP HB2 H 2.702 0.01 1 503 53 54 ASP HB3 H 2.544 0.01 1 504 53 54 ASP C C 179.749 0.1 1 505 53 54 ASP CA C 57.899 0.1 1 506 53 54 ASP CB C 40.140 0.01 1 507 53 54 ASP N N 120.266 0.1 1 508 54 55 THR H H 7.945 0.01 1 509 54 55 THR HA H 4.247 0.01 1 510 54 55 THR HB H 3.897 0.01 1 511 54 55 THR C C 175.807 0.1 1 512 54 55 THR CA C 67.307 0.1 1 513 54 55 THR CB C 68.763 0.1 1 514 54 55 THR N N 117.899 0.1 1 515 55 56 TYR H H 9.075 0.01 1 516 55 56 TYR HA H 4.593 0.01 1 517 55 56 TYR HB2 H 3.147 0.01 1 518 55 56 TYR HB3 H 3.147 0.01 1 519 55 56 TYR C C 177.174 0.1 1 520 55 56 TYR CA C 63.320 0.1 1 521 55 56 TYR CB C 38.536 0.1 1 522 55 56 TYR N N 123.311 0.1 1 523 56 57 CYS H H 8.581 0.01 1 524 56 57 CYS HA H 3.821 0.01 1 525 56 57 CYS HB2 H 3.221 0.01 1 526 56 57 CYS HB3 H 3.003 0.01 1 527 56 57 CYS C C 177.129 0.1 1 528 56 57 CYS CA C 65.037 0.1 1 529 56 57 CYS CB C 26.303 0.1 1 530 56 57 CYS N N 115.544 0.1 1 531 57 58 LYS H H 7.943 0.01 1 532 57 58 LYS HA H 4.425 0.01 1 533 57 58 LYS HB2 H 1.779 0.01 1 534 57 58 LYS HB3 H 1.779 0.01 1 535 57 58 LYS HG2 H 1.395 0.01 1 536 57 58 LYS HG3 H 1.395 0.01 1 537 57 58 LYS HD2 H 1.625 0.01 1 538 57 58 LYS HD3 H 1.625 0.01 1 539 57 58 LYS HE2 H 2.736 0.01 1 540 57 58 LYS HE3 H 2.736 0.01 1 541 57 58 LYS C C 179.894 0.1 1 542 57 58 LYS CA C 59.453 0.1 1 543 57 58 LYS CB C 32.433 0.1 1 544 57 58 LYS CG C 24.678 0.1 1 545 57 58 LYS CD C 28.478 0.1 1 546 57 58 LYS CE C 41.861 0.1 1 547 57 58 LYS N N 119.291 0.1 1 548 58 59 LYS H H 8.498 0.01 1 549 58 59 LYS HA H 3.982 0.01 1 550 58 59 LYS HB2 H 1.809 0.01 1 551 58 59 LYS HB3 H 1.809 0.01 1 552 58 59 LYS HG2 H 1.521 0.01 1 553 58 59 LYS HG3 H 1.521 0.01 1 554 58 59 LYS HD2 H 1.661 0.01 1 555 58 59 LYS HD3 H 1.661 0.01 1 556 58 59 LYS HE2 H 2.918 0.01 1 557 58 59 LYS HE3 H 2.918 0.01 1 558 58 59 LYS C C 178.774 0.1 1 559 58 59 LYS CA C 58.964 0.1 1 560 58 59 LYS CB C 32.365 0.1 1 561 58 59 LYS CG C 25.078 0.1 1 562 58 59 LYS CD C 28.878 0.1 1 563 58 59 LYS CE C 41.843 0.1 1 564 58 59 LYS N N 119.306 0.1 1 565 59 60 GLN H H 8.008 0.01 1 566 59 60 GLN HA H 4.073 0.01 1 567 59 60 GLN HB2 H 1.909 0.01 1 568 59 60 GLN HB3 H 1.909 0.01 1 569 59 60 GLN HG2 H 1.670 0.01 1 570 59 60 GLN HG3 H 1.517 0.01 1 571 59 60 GLN C C 176.302 0.1 1 572 59 60 GLN CA C 55.337 0.1 1 573 59 60 GLN CB C 29.710 0.1 1 574 59 60 GLN CG C 32.899 0.1 1 575 59 60 GLN N N 114.035 0.1 1 576 60 61 GLY H H 7.755 0.01 1 577 60 61 GLY HA2 H 3.817 0.01 1 578 60 61 GLY HA3 H 3.817 0.01 1 579 60 61 GLY C C 174.743 0.1 1 580 60 61 GLY CA C 46.898 0.1 1 581 60 61 GLY N N 109.586 0.1 1 582 61 62 ILE H H 7.860 0.01 1 583 61 62 ILE HA H 4.496 0.01 1 584 61 62 ILE HB H 1.658 0.01 1 585 61 62 ILE HG2 H 0.746 0.01 1 586 61 62 ILE C C 174.968 0.1 1 587 61 62 ILE CA C 59.180 0.1 1 588 61 62 ILE CB C 41.564 0.1 1 589 61 62 ILE CG2 C 17.164 0.1 1 590 61 62 ILE CD1 C 14.078 0.1 1 591 61 62 ILE N N 114.844 0.1 1 592 62 63 SER H H 8.571 0.01 1 593 62 63 SER HA H 4.388 0.01 1 594 62 63 SER HB2 H 3.871 0.01 1 595 62 63 SER HB3 H 3.871 0.01 1 596 62 63 SER C C 176.849 0.1 1 597 62 63 SER CA C 57.575 0.1 1 598 62 63 SER CB C 63.905 0.1 1 599 62 63 SER N N 117.860 0.1 1 600 63 64 ARG H H 9.092 0.01 1 601 63 64 ARG HA H 4.372 0.01 1 602 63 64 ARG HB2 H 1.978 0.01 1 603 63 64 ARG HB3 H 1.787 0.01 1 604 63 64 ARG HG2 H 1.641 0.01 1 605 63 64 ARG HG3 H 1.641 0.01 1 606 63 64 ARG HD2 H 3.232 0.01 1 607 63 64 ARG HD3 H 3.232 0.01 1 608 63 64 ARG C C 177.625 0.1 1 609 63 64 ARG CA C 58.514 0.1 1 610 63 64 ARG CB C 29.523 0.1 1 611 63 64 ARG CG C 26.978 0.1 1 612 63 64 ARG CD C 42.519 0.1 1 613 63 64 ARG N N 128.231 0.1 1 614 64 65 ASN H H 8.324 0.01 1 615 64 65 ASN HA H 4.665 0.01 1 616 64 65 ASN HB2 H 2.791 0.01 1 617 64 65 ASN HB3 H 2.791 0.01 1 618 64 65 ASN C C 175.914 0.1 1 619 64 65 ASN CA C 54.501 0.1 1 620 64 65 ASN CB C 37.913 0.1 1 621 64 65 ASN N N 113.558 0.1 1 622 65 66 SER H H 8.005 0.01 1 623 65 66 SER HA H 4.508 0.01 1 624 65 66 SER HB2 H 3.968 0.01 1 625 65 66 SER HB3 H 3.968 0.01 1 626 65 66 SER C C 172.706 0.1 1 627 65 66 SER CA C 58.903 0.1 1 628 65 66 SER CB C 65.165 0.1 1 629 65 66 SER N N 113.925 0.1 1 630 66 67 VAL H H 7.416 0.01 1 631 66 67 VAL HA H 4.444 0.01 1 632 66 67 VAL HB H 2.867 0.01 1 633 66 67 VAL HG1 H 0.571 0.01 1 634 66 67 VAL HG2 H 0.518 0.01 1 635 66 67 VAL C C 172.994 0.1 1 636 66 67 VAL CA C 59.560 0.1 1 637 66 67 VAL CB C 35.180 0.1 1 638 66 67 VAL CG1 C 21.366 0.1 1 639 66 67 VAL CG2 C 21.366 0.1 1 640 66 67 VAL N N 119.223 0.1 1 641 67 68 ARG H H 8.553 0.01 1 642 67 68 ARG HA H 4.586 0.01 1 643 67 68 ARG HB2 H 1.827 0.01 1 644 67 68 ARG HB3 H 1.581 0.01 1 645 67 68 ARG HG2 H 1.403 0.01 1 646 67 68 ARG HG3 H 1.403 0.01 1 647 67 68 ARG HD2 H 3.054 0.01 1 648 67 68 ARG HD3 H 3.054 0.01 1 649 67 68 ARG C C 173.958 0.1 1 650 67 68 ARG CA C 54.082 0.1 1 651 67 68 ARG CB C 32.805 0.1 1 652 67 68 ARG CD C 43.341 0.1 1 653 67 68 ARG N N 124.491 0.1 1 654 68 69 PHE H H 8.724 0.01 1 655 68 69 PHE CA C 56.197 0.1 1 656 68 69 PHE CB C 41.280 0.1 1 657 68 69 PHE N N 121.049 0.1 1 658 69 70 LEU HA H 4.723 0.01 1 659 69 70 LEU HB2 H 1.745 0.01 1 660 69 70 LEU HB3 H 1.745 0.01 1 661 69 70 LEU HD1 H 0.637 0.01 1 662 69 70 LEU HD2 H 0.543 0.01 1 663 69 70 LEU C C 175.069 0.1 1 664 69 70 LEU CA C 53.458 0.1 1 665 69 70 LEU CB C 38.819 0.1 1 666 69 70 LEU CD1 C 24.342 0.1 1 667 69 70 LEU CD2 C 24.342 0.1 1 668 70 71 PHE H H 8.655 0.01 1 669 70 71 PHE HA H 5.307 0.01 1 670 70 71 PHE HB2 H 2.601 0.01 1 671 70 71 PHE HB3 H 2.464 0.01 1 672 70 71 PHE C C 175.363 0.1 1 673 70 71 PHE CA C 56.699 0.1 1 674 70 71 PHE CB C 41.169 0.1 1 675 70 71 PHE N N 119.649 0.1 1 676 71 72 ASP H H 9.099 0.01 1 677 71 72 ASP HA H 5.307 0.01 1 678 71 72 ASP HB2 H 2.700 0.01 1 679 71 72 ASP HB3 H 2.700 0.01 1 680 71 72 ASP C C 176.373 0.1 1 681 71 72 ASP CA C 54.917 0.1 1 682 71 72 ASP CB C 41.001 0.1 1 683 71 72 ASP N N 124.127 0.1 1 684 72 73 GLY H H 8.418 0.01 1 685 72 73 GLY HA2 H 4.060 0.01 1 686 72 73 GLY HA3 H 3.401 0.01 1 687 72 73 GLY C C 174.129 0.1 1 688 72 73 GLY CA C 45.636 0.1 1 689 72 73 GLY N N 114.190 0.1 1 690 73 74 THR H H 7.838 0.01 1 691 73 74 THR C C 172.337 0.1 1 692 73 74 THR CA C 59.730 0.1 1 693 73 74 THR CB C 71.359 0.1 1 694 73 74 THR N N 118.167 0.1 1 695 74 75 PRO HA H 4.698 0.01 1 696 74 75 PRO HB2 H 2.249 0.01 1 697 74 75 PRO HB3 H 1.868 0.01 1 698 74 75 PRO C C 177.264 0.1 1 699 74 75 PRO CA C 63.159 0.1 1 700 74 75 PRO CB C 32.117 0.1 1 701 74 75 PRO CG C 27.443 0.1 1 702 75 76 ILE H H 8.547 0.01 1 703 75 76 ILE HA H 3.864 0.01 1 704 75 76 ILE HB H 1.545 0.01 1 705 75 76 ILE HG12 H 1.439 0.01 1 706 75 76 ILE HG13 H 1.439 0.01 1 707 75 76 ILE HG2 H 0.539 0.01 1 708 75 76 ILE C C 175.726 0.1 1 709 75 76 ILE CA C 62.107 0.1 1 710 75 76 ILE CB C 39.793 0.1 1 711 75 76 ILE CG2 C 17.141 0.1 1 712 75 76 ILE CD1 C 14.424 0.1 1 713 75 76 ILE N N 123.839 0.1 1 714 76 77 ASP H H 8.005 0.01 1 715 76 77 ASP HA H 4.601 0.01 1 716 76 77 ASP HB3 H 2.632 0.01 1 717 76 77 ASP C C 176.317 0.1 1 718 76 77 ASP CA C 52.512 0.1 1 719 76 77 ASP CB C 40.581 0.1 1 720 76 77 ASP N N 127.490 0.1 1 721 77 78 GLU H H 8.863 0.01 1 722 77 78 GLU HA H 4.315 0.01 1 723 77 78 GLU HB2 H 2.086 0.01 1 724 77 78 GLU HB3 H 2.086 0.01 1 725 77 78 GLU HG2 H 2.222 0.01 1 726 77 78 GLU HG3 H 2.222 0.01 1 727 77 78 GLU C C 175.585 0.1 1 728 77 78 GLU CA C 58.018 0.1 1 729 77 78 GLU CB C 29.423 0.1 1 730 77 78 GLU CG C 36.028 0.1 1 731 77 78 GLU N N 123.381 0.1 1 732 78 79 THR H H 8.444 0.01 1 733 78 79 THR HA H 4.425 0.01 1 734 78 79 THR HB H 4.235 0.01 1 735 78 79 THR HG2 H 1.199 0.01 1 736 78 79 THR C C 175.661 0.1 1 737 78 79 THR CA C 62.995 0.1 1 738 78 79 THR CB C 69.740 0.1 1 739 78 79 THR CG2 C 21.516 0.1 1 740 78 79 THR N N 109.248 0.1 1 741 79 80 LYS H H 7.882 0.01 1 742 79 80 LYS HA H 4.609 0.01 1 743 79 80 LYS HD2 H 1.491 0.01 1 744 79 80 LYS HD3 H 1.491 0.01 1 745 79 80 LYS HE2 H 2.889 0.01 1 746 79 80 LYS HE3 H 2.889 0.01 1 747 79 80 LYS C C 175.400 0.1 1 748 79 80 LYS CA C 54.527 0.1 1 749 79 80 LYS CB C 34.071 0.1 1 750 79 80 LYS CG C 25.478 0.1 1 751 79 80 LYS CD C 28.878 0.1 1 752 79 80 LYS CE C 42.478 0.1 1 753 79 80 LYS N N 122.138 0.1 1 754 80 81 THR H H 8.422 0.01 1 755 80 81 THR C C 173.998 0.1 1 756 80 81 THR CA C 58.553 0.1 1 757 80 81 THR CB C 68.794 0.1 1 758 80 81 THR N N 110.366 0.1 1 759 81 82 PRO HA H 3.946 0.01 1 760 81 82 PRO C C 178.700 0.1 1 761 81 82 PRO CA C 66.184 0.1 1 762 82 83 GLU H H 8.262 0.01 1 763 82 83 GLU HA H 4.046 0.01 1 764 82 83 GLU HB2 H 1.856 0.01 1 765 82 83 GLU HB3 H 1.608 0.01 1 766 82 83 GLU HG2 H 2.149 0.01 1 767 82 83 GLU HG3 H 2.107 0.01 1 768 82 83 GLU C C 180.166 0.1 1 769 82 83 GLU CA C 59.433 0.1 1 770 82 83 GLU CB C 30.028 0.1 1 771 82 83 GLU CG C 36.086 0.1 1 772 82 83 GLU N N 116.171 0.1 1 773 83 84 GLU H H 8.022 0.01 1 774 83 84 GLU HA H 3.947 0.01 1 775 83 84 GLU HB2 H 2.333 0.01 1 776 83 84 GLU HB3 H 1.923 0.01 1 777 83 84 GLU HG2 H 2.292 0.01 1 778 83 84 GLU HG3 H 2.292 0.01 1 779 83 84 GLU C C 178.939 0.1 1 780 83 84 GLU CA C 59.195 0.1 1 781 83 84 GLU CB C 30.258 0.1 1 782 83 84 GLU CG C 37.246 0.1 1 783 83 84 GLU N N 120.670 0.1 1 784 84 85 LEU H H 7.793 0.01 1 785 84 85 LEU HA H 4.301 0.01 1 786 84 85 LEU HB2 H 1.495 0.01 1 787 84 85 LEU HB3 H 1.495 0.01 1 788 84 85 LEU HD1 H 0.821 0.01 1 789 84 85 LEU HD2 H 0.608 0.01 1 790 84 85 LEU C C 176.872 0.1 1 791 84 85 LEU CA C 55.064 0.1 1 792 84 85 LEU CB C 42.713 0.1 1 793 84 85 LEU CG C 25.658 0.1 1 794 84 85 LEU CD1 C 22.478 0.1 1 795 84 85 LEU CD2 C 22.478 0.1 1 796 84 85 LEU N N 117.049 0.1 1 797 85 86 GLY H H 7.834 0.01 1 798 85 86 GLY HA2 H 3.937 0.01 1 799 85 86 GLY HA3 H 3.817 0.01 1 800 85 86 GLY C C 175.132 0.1 1 801 85 86 GLY CA C 46.330 0.1 1 802 85 86 GLY N N 108.354 0.1 1 803 86 87 MET H H 7.898 0.01 1 804 86 87 MET HA H 4.260 0.01 1 805 86 87 MET HB2 H 1.585 0.01 1 806 86 87 MET HB3 H 1.317 0.01 1 807 86 87 MET HG2 H 1.978 0.01 1 808 86 87 MET HG3 H 1.483 0.01 1 809 86 87 MET C C 174.710 0.1 1 810 86 87 MET CA C 56.909 0.1 1 811 86 87 MET CB C 34.060 0.1 1 812 86 87 MET CG C 32.495 0.1 1 813 86 87 MET N N 118.827 0.1 1 814 87 88 GLU H H 9.427 0.01 1 815 87 88 GLU HA H 4.450 0.01 1 816 87 88 GLU HB2 H 2.023 0.01 1 817 87 88 GLU HB3 H 1.766 0.01 1 818 87 88 GLU HG2 H 2.203 0.01 1 819 87 88 GLU HG3 H 2.203 0.01 1 820 87 88 GLU C C 174.255 0.1 1 821 87 88 GLU CA C 54.191 0.1 1 822 87 88 GLU CB C 33.726 0.1 1 823 87 88 GLU CG C 35.168 0.1 1 824 87 88 GLU N N 123.761 0.1 1 825 88 89 ASP H H 8.239 0.01 1 826 88 89 ASP HA H 4.771 0.01 1 827 88 89 ASP HB2 H 2.718 0.01 1 828 88 89 ASP HB3 H 2.502 0.01 1 829 88 89 ASP C C 178.101 0.1 1 830 88 89 ASP CA C 56.390 0.1 1 831 88 89 ASP CB C 41.294 0.1 1 832 88 89 ASP N N 117.322 0.1 1 833 89 90 ASP H H 9.638 0.01 1 834 89 90 ASP HA H 4.726 0.01 1 835 89 90 ASP HB2 H 3.058 0.01 1 836 89 90 ASP HB3 H 2.881 0.01 1 837 89 90 ASP C C 175.662 0.1 1 838 89 90 ASP CB C 38.978 0.1 1 839 89 90 ASP N N 115.905 0.1 1 840 90 91 ASP H H 8.158 0.01 1 841 90 91 ASP HA H 4.862 0.01 1 842 90 91 ASP HB2 H 2.967 0.01 1 843 90 91 ASP HB3 H 2.681 0.01 1 844 90 91 ASP C C 174.659 0.1 1 845 90 91 ASP CA C 55.802 0.1 1 846 90 91 ASP CB C 42.265 0.1 1 847 90 91 ASP N N 121.023 0.1 1 848 91 92 VAL H H 8.272 0.01 1 849 91 92 VAL HA H 4.777 0.01 1 850 91 92 VAL HB H 1.828 0.01 1 851 91 92 VAL HG1 H 0.918 0.01 1 852 91 92 VAL HG2 H 0.589 0.01 1 853 91 92 VAL C C 175.783 0.1 1 854 91 92 VAL CA C 60.981 0.1 1 855 91 92 VAL CB C 35.076 0.1 1 856 91 92 VAL CG1 C 22.228 0.1 1 857 91 92 VAL CG2 C 22.228 0.1 1 858 91 92 VAL N N 116.967 0.1 1 859 92 93 ILE H H 9.190 0.01 1 860 92 93 ILE HA H 4.550 0.01 1 861 92 93 ILE HB H 1.694 0.01 1 862 92 93 ILE HG2 H 0.684 0.01 1 863 92 93 ILE HD1 H 0.432 0.01 1 864 92 93 ILE C C 174.551 0.1 1 865 92 93 ILE CA C 59.978 0.1 1 866 92 93 ILE CB C 40.989 0.1 1 867 92 93 ILE CG2 C 17.970 0.1 1 868 92 93 ILE CD1 C 13.852 0.1 1 869 92 93 ILE N N 127.325 0.1 1 870 93 94 ASP H H 8.985 0.01 1 871 93 94 ASP HA H 5.025 0.01 1 872 93 94 ASP HB2 H 2.410 0.01 1 873 93 94 ASP HB3 H 2.410 0.01 1 874 93 94 ASP C C 174.456 0.1 1 875 93 94 ASP CA C 54.378 0.1 1 876 93 94 ASP CB C 43.683 0.1 1 877 93 94 ASP N N 126.988 0.1 1 878 94 95 ALA H H 8.514 0.01 1 879 94 95 ALA HA H 4.504 0.01 1 880 94 95 ALA HB H 0.669 0.01 1 881 94 95 ALA C C 176.329 0.1 1 882 94 95 ALA CA C 50.134 0.1 1 883 94 95 ALA CB C 20.004 0.1 1 884 94 95 ALA N N 126.112 0.1 1 885 95 96 MET H H 8.718 0.01 1 886 95 96 MET HA H 4.590 0.01 1 887 95 96 MET HB2 H 1.888 0.01 1 888 95 96 MET HB3 H 1.748 0.01 1 889 95 96 MET HG2 H 2.279 0.01 1 890 95 96 MET HG3 H 2.279 0.01 1 891 95 96 MET C C 174.773 0.1 1 892 95 96 MET CA C 54.182 0.1 1 893 95 96 MET CB C 33.904 0.1 1 894 95 96 MET CG C 31.266 0.1 1 895 95 96 MET N N 122.611 0.1 1 896 96 97 VAL H H 8.508 0.01 1 897 96 97 VAL HA H 4.227 0.01 1 898 96 97 VAL HB H 1.966 0.01 1 899 96 97 VAL HG1 H 0.880 0.01 1 900 96 97 VAL HG2 H 0.880 0.01 1 901 96 97 VAL C C 176.226 0.1 1 902 96 97 VAL CA C 62.427 0.1 1 903 96 97 VAL CB C 32.668 0.1 1 904 96 97 VAL CG1 C 20.689 0.1 1 905 96 97 VAL CG2 C 20.689 0.1 1 906 96 97 VAL N N 124.041 0.1 1 907 97 98 GLU H H 8.512 0.01 1 908 97 98 GLU HA H 4.226 0.01 1 909 97 98 GLU HB2 H 1.833 0.01 1 910 97 98 GLU HB3 H 1.747 0.01 1 911 97 98 GLU HG2 H 2.110 0.01 1 912 97 98 GLU HG3 H 2.110 0.01 1 913 97 98 GLU C C 176.096 0.1 1 914 97 98 GLU CA C 56.410 0.1 1 915 97 98 GLU CB C 30.538 0.1 1 916 97 98 GLU CG C 35.526 0.1 1 917 97 98 GLU N N 126.984 0.1 1 918 98 99 GLN H H 8.658 0.01 1 919 98 99 GLN HA H 4.345 0.01 1 920 98 99 GLN HB2 H 2.056 0.01 1 921 98 99 GLN HB3 H 1.905 0.01 1 922 98 99 GLN HG2 H 2.286 0.01 1 923 98 99 GLN HG3 H 2.286 0.01 1 924 98 99 GLN HE21 H 7.565 0.01 1 925 98 99 GLN HE22 H 6.894 0.01 1 926 98 99 GLN C C 176.200 0.1 1 927 98 99 GLN CA C 55.955 0.1 1 928 98 99 GLN CB C 29.500 0.1 1 929 98 99 GLN CG C 33.485 0.1 1 930 98 99 GLN N N 122.873 0.1 1 931 98 99 GLN NE2 N 112.043 0.1 1 932 99 100 THR H H 8.346 0.01 1 933 99 100 THR HA H 4.276 0.01 1 934 99 100 THR HB H 4.165 0.01 1 935 99 100 THR HG2 H 1.103 0.01 1 936 99 100 THR C C 175.271 0.1 1 937 99 100 THR CA C 62.138 0.1 1 938 99 100 THR CB C 69.917 0.1 1 939 99 100 THR CG2 C 20.987 0.1 1 940 99 100 THR N N 115.371 0.1 1 941 100 101 GLY H H 8.560 0.01 1 942 100 101 GLY HA2 H 3.896 0.01 1 943 100 101 GLY HA3 H 3.697 0.01 1 944 100 101 GLY C C 174.740 0.1 1 945 100 101 GLY CA C 45.557 0.1 1 946 100 101 GLY N N 111.328 0.1 1 947 101 102 GLY H H 8.294 0.01 1 948 101 102 GLY HA2 H 3.882 0.01 1 949 101 102 GLY HA3 H 3.882 0.01 1 950 101 102 GLY C C 174.337 0.1 1 951 101 102 GLY CA C 45.324 0.1 1 952 101 102 GLY N N 108.753 0.1 1 stop_ save_