data_15587 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of Urm1 from Trypanosoma.brucei ; _BMRB_accession_number 15587 _BMRB_flat_file_name bmr15587.str _Entry_type original _Submission_date 2007-12-11 _Accession_date 2007-12-11 _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 Zhang Wen . . 2 Ding Husheng . . 3 Zhang Jiahai . . 4 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" 481 "13C chemical shifts" 397 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID' 2008-06-05 update BMRB 'complete entry citation' 2008-03-31 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 Urm1 from Trypanosoma brucei' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636925 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Wen . . 2 Ding Husheng . . 3 Zhang Jiahai . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 59 _Page_last 60 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ubiquitin-related modifier' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $ubiquitin-related_modifier 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_ubiquitin-related_modifier _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin-related_modifier _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSNHNHITVQFAGGCELLFA KQTSLQLDGVVPTGTNLNGL VQLLKTNYVKERPDLLVDQT GQTLRPGILVLVNSCDAEVV GGMDYVLNDGDTVEFISTLH GGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 HIS 5 ASN 6 HIS 7 ILE 8 THR 9 VAL 10 GLN 11 PHE 12 ALA 13 GLY 14 GLY 15 CYS 16 GLU 17 LEU 18 LEU 19 PHE 20 ALA 21 LYS 22 GLN 23 THR 24 SER 25 LEU 26 GLN 27 LEU 28 ASP 29 GLY 30 VAL 31 VAL 32 PRO 33 THR 34 GLY 35 THR 36 ASN 37 LEU 38 ASN 39 GLY 40 LEU 41 VAL 42 GLN 43 LEU 44 LEU 45 LYS 46 THR 47 ASN 48 TYR 49 VAL 50 LYS 51 GLU 52 ARG 53 PRO 54 ASP 55 LEU 56 LEU 57 VAL 58 ASP 59 GLN 60 THR 61 GLY 62 GLN 63 THR 64 LEU 65 ARG 66 PRO 67 GLY 68 ILE 69 LEU 70 VAL 71 LEU 72 VAL 73 ASN 74 SER 75 CYS 76 ASP 77 ALA 78 GLU 79 VAL 80 VAL 81 GLY 82 GLY 83 MET 84 ASP 85 TYR 86 VAL 87 LEU 88 ASN 89 ASP 90 GLY 91 ASP 92 THR 93 VAL 94 GLU 95 PHE 96 ILE 97 SER 98 THR 99 LEU 100 HIS 101 GLY 102 GLY 103 LEU 104 GLU 105 HIS 106 HIS 107 HIS 108 HIS 109 HIS 110 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 2K9X "Solution Structure Of Urm1 From Trypanosoma Brucei" 100.00 110 100.00 100.00 4.19e-72 EMBL CBH10469 "hypothetical protein, conserved [Trypanosoma brucei gambiense DAL972]" 92.73 102 98.04 99.02 8.18e-64 GB AAX79740 "hypothetical protein, conserved [Trypanosoma brucei]" 92.73 102 100.00 100.00 1.00e-65 GB AAZ10774 "hypothetical protein, conserved [Trypanosoma brucei brucei TREU927]" 92.73 102 100.00 100.00 1.00e-65 REF XP_011772759 "hypothetical protein, conserved [Trypanosoma brucei gambiense DAL972]" 92.73 102 98.04 99.02 8.18e-64 REF XP_844333 "hypothetical protein [Trypanosoma brucei brucei TREU927]" 92.73 102 100.00 100.00 1.00e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ubiquitin-related_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 $ubiquitin-related_modifier 'recombinant technology' . Escherichia coli . PET-22b(+) 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 $ubiquitin-related_modifier 0.8-1 mM 'natural abundance' NaH2PO4 50 mM 'natural abundance' NaCL 100 mM 'natural abundance' EDTA 1.5 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % . 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 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_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCO' '3D HNCACB' 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 'subunit 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 HA H 4.06 0.01 1 2 1 1 MET HB2 H 1.996 0.01 1 3 1 1 MET HB3 H 1.996 0.01 1 4 1 1 MET C C 176.310 0.1 1 5 1 1 MET CA C 55.73 0.1 1 6 1 1 MET CB C 29.62 0.1 1 7 2 2 SER H H 8.206 0.01 1 8 2 2 SER N N 126.498 0.01 1 9 3 3 ASN HA H 5.166 0.01 1 10 3 3 ASN HB2 H 2.141 0.01 1 11 3 3 ASN HB3 H 2.053 0.01 1 12 3 3 ASN C C 175.527 0.01 1 13 3 3 ASN CA C 51.466 0.01 1 14 3 3 ASN CB C 39.931 0.01 1 15 4 4 HIS H H 8.859 0.01 1 16 4 4 HIS HA H 4.165 0.1 1 17 4 4 HIS HB2 H 2.179 0.1 1 18 4 4 HIS HB3 H 2.179 0.1 1 19 4 4 HIS C C 175.897 0.01 1 20 4 4 HIS CA C 56.644 0.02 1 21 4 4 HIS CB C 30.122 0.01 1 22 4 4 HIS N N 120.656 0.01 1 23 5 5 ASN H H 8.263 0.01 1 24 5 5 ASN HA H 4.274 0.01 1 25 5 5 ASN HB2 H 3.15 0.01 1 26 5 5 ASN HB3 H 2.47 0.01 1 27 5 5 ASN C C 177.939 0.01 1 28 5 5 ASN CA C 57.261 0.02 1 29 5 5 ASN CB C 38.232 0.02 1 30 5 5 ASN N N 121.699 0.01 1 31 6 6 HIS H H 9.675 0.01 1 32 6 6 HIS HA H 5.261 0.01 1 33 6 6 HIS HB2 H 2.988 0.01 1 34 6 6 HIS HB3 H 2.988 0.01 1 35 6 6 HIS C C 171.876 0.01 1 36 6 6 HIS CA C 56.016 0.01 1 37 6 6 HIS CB C 31.324 0.01 1 38 6 6 HIS N N 117.245 0.01 1 39 7 7 ILE H H 7.753 0.1 1 40 7 7 ILE HA H 4.442 0.01 1 41 7 7 ILE HB H 1.917 0.01 1 42 7 7 ILE HD1 H 0.654 0.02 1 43 7 7 ILE HG12 H 1.489 0.01 1 44 7 7 ILE HG13 H 1.053 0.01 1 45 7 7 ILE HG2 H 0.654 0.01 1 46 7 7 ILE C C 174.518 0.01 1 47 7 7 ILE CA C 57.922 0.1 1 48 7 7 ILE CB C 39.790 0.2 1 49 7 7 ILE CD1 C 9.772 0.01 1 50 7 7 ILE CG1 C 27.468 0.01 1 51 7 7 ILE CG2 C 16.707 0.01 1 52 7 7 ILE N N 126.114 0.1 1 53 8 8 THR H H 8.238 0.01 1 54 8 8 THR HA H 4.733 0.01 1 55 8 8 THR HB H 3.958 0.01 1 56 8 8 THR HG2 H 1.057 0.01 1 57 8 8 THR C C 172.672 0.01 1 58 8 8 THR CA C 62.203 0.1 1 59 8 8 THR CB C 70.202 0.01 1 60 8 8 THR CG2 C 22.454 0.01 1 61 8 8 THR N N 123.879 0.1 1 62 9 9 VAL H H 8.717 0.01 1 63 9 9 VAL HA H 5.165 0.01 1 64 9 9 VAL HB H 1.556 0.01 1 65 9 9 VAL HG1 H 0.699 0.01 1 66 9 9 VAL HG2 H 0.584 0.01 1 67 9 9 VAL C C 173.545 0.01 1 68 9 9 VAL CA C 59.279 0.02 1 69 9 9 VAL CB C 33.495 0.2 1 70 9 9 VAL CG1 C 24.465 0.01 1 71 9 9 VAL CG2 C 23.150 0.01 1 72 9 9 VAL N N 124.808 0.1 1 73 10 10 GLN H H 8.863 0.01 1 74 10 10 GLN HA H 4.841 0.01 1 75 10 10 GLN HB2 H 1.863 0.01 1 76 10 10 GLN HB3 H 1.498 0.01 1 77 10 10 GLN C C 173.774 0.01 1 78 10 10 GLN CA C 53.092 0.03 1 79 10 10 GLN CB C 32.226 0.04 1 80 10 10 GLN CG C 34.086 0.01 1 81 10 10 GLN N N 123.709 0.05 1 82 11 11 PHE H H 8.252 0.01 1 83 11 11 PHE HA H 5.661 0.01 1 84 11 11 PHE HB2 H 2.998 0.01 1 85 11 11 PHE HB3 H 2.671 0.01 1 86 11 11 PHE C C 175.180 0.01 1 87 11 11 PHE CA C 55.799 0.1 1 88 11 11 PHE CB C 43.197 0.01 1 89 11 11 PHE N N 119.002 0.05 1 90 12 12 ALA H H 8.989 0.01 1 91 12 12 ALA HA H 4.971 0.01 1 92 12 12 ALA HB H 1.499 0.01 1 93 12 12 ALA C C 179.413 0.01 1 94 12 12 ALA CA C 51.675 0.1 1 95 12 12 ALA CB C 23.716 0.1 1 96 12 12 ALA N N 123.388 0.1 1 97 13 13 GLY H H 9.188 0.01 1 98 13 13 GLY HA2 H 4.477 0.01 1 99 13 13 GLY HA3 H 3.937 0.01 1 100 13 13 GLY C C 173.60 0.01 1 101 13 13 GLY CA C 46.252 0.01 1 102 13 13 GLY N N 110.134 0.03 1 103 14 14 GLY H H 9.510 0.01 1 104 14 14 GLY HA2 H 4.600 0.01 1 105 14 14 GLY HA3 H 3.453 0.01 1 106 14 14 GLY C C 177.136 0.01 1 107 14 14 GLY CA C 44.792 0.01 1 108 14 14 GLY N N 109.966 0.1 1 109 15 15 CYS H H 7.748 0.02 1 110 15 15 CYS HA H 3.883 0.01 1 111 15 15 CYS HB2 H 3.654 0.01 1 112 15 15 CYS HB3 H 3.654 0.01 1 113 15 15 CYS C C 175.011 0.01 1 114 15 15 CYS CA C 62.034 0.1 1 115 15 15 CYS N N 121.082 0.1 1 116 16 16 GLU H H 7.837 0.1 1 117 16 16 GLU HA H 4.009 0.01 1 118 16 16 GLU HB2 H 1.928 0.01 1 119 16 16 GLU HB3 H 1.709 0.01 1 120 16 16 GLU HG2 H 2.296 0.01 1 121 16 16 GLU HG3 H 2.296 0.01 1 122 16 16 GLU C C 178.419 0.01 1 123 16 16 GLU CA C 58.599 0.1 1 124 16 16 GLU CB C 27.745 0.1 1 125 16 16 GLU CG C 34.752 0.01 1 126 16 16 GLU N N 120.416 0.1 1 127 17 17 LEU H H 7.626 0.01 1 128 17 17 LEU HA H 3.927 0.01 1 129 17 17 LEU HB2 H 1.769 0.01 1 130 17 17 LEU HB3 H 1.568 0.01 1 131 17 17 LEU HD1 H 0.840 0.01 1 132 17 17 LEU HD2 H 0.840 0.01 1 133 17 17 LEU HG H 1.568 0.01 1 134 17 17 LEU C C 178.349 0.01 1 135 17 17 LEU CA C 57.105 0.01 1 136 17 17 LEU CB C 40.474 0.1 1 137 17 17 LEU CD1 C 24.951 0.01 1 138 17 17 LEU CD2 C 23.002 0.01 1 139 17 17 LEU CG C 27.539 0.01 1 140 17 17 LEU N N 122.648 0.1 1 141 18 18 LEU H H 7.488 0.01 1 142 18 18 LEU HA H 4.143 0.01 1 143 18 18 LEU HB2 H 1.363 0.01 1 144 18 18 LEU HB3 H 1.126 0.01 1 145 18 18 LEU HD1 H 0.664 0.01 1 146 18 18 LEU HD2 H 0.664 0.01 1 147 18 18 LEU HG H 1.617 0.01 1 148 18 18 LEU C C 175.859 0.01 1 149 18 18 LEU CA C 55.729 0.01 1 150 18 18 LEU CB C 40.532 0.1 1 151 18 18 LEU CD1 C 25.327 0.01 1 152 18 18 LEU CD2 C 23.809 0.01 1 153 18 18 LEU CG C 27.592 0.01 1 154 18 18 LEU N N 117.565 0.03 1 155 19 19 PHE H H 7.164 0.01 1 156 19 19 PHE HA H 4.395 0.01 1 157 19 19 PHE HB2 H 3.215 0.01 1 158 19 19 PHE HB3 H 2.458 0.01 1 159 19 19 PHE C C 176.362 0.01 1 160 19 19 PHE CA C 56.373 0.1 1 161 19 19 PHE CB C 39.143 0.1 1 162 19 19 PHE N N 117.899 0.1 1 163 20 20 ALA H H 8.780 0.01 1 164 20 20 ALA HA H 4.087 0.01 1 165 20 20 ALA HB H 1.401 0.01 1 166 20 20 ALA C C 176.512 0.01 1 167 20 20 ALA CA C 53.279 0.02 1 168 20 20 ALA CB C 17.047 0.1 1 169 20 20 ALA N N 123.417 0.1 1 170 21 21 LYS H H 7.825 0.01 1 171 21 21 LYS HA H 3.181 0.01 1 172 21 21 LYS HB2 H 2.024 0.01 1 173 21 21 LYS HB3 H 2.024 0.01 1 174 21 21 LYS HD2 H 1.640 0.01 1 175 21 21 LYS HD3 H 1.640 0.01 1 176 21 21 LYS HE2 H 2.904 0.01 1 177 21 21 LYS HE3 H 2.904 0.01 1 178 21 21 LYS HG2 H 1.385 0.01 1 179 21 21 LYS HG3 H 1.385 0.01 1 180 21 21 LYS C C 175.295 0.01 1 181 21 21 LYS CA C 58.666 0.02 1 182 21 21 LYS CB C 29.784 0.1 1 183 21 21 LYS CD C 26.637 0.01 1 184 21 21 LYS CE C 42.144 0.01 1 185 21 21 LYS CG C 24.963 0.01 1 186 21 21 LYS N N 108.448 0.01 1 187 22 22 GLN H H 7.611 0.01 1 188 22 22 GLN HA H 4.429 0.01 1 189 22 22 GLN HB2 H 2.247 0.01 1 190 22 22 GLN HB3 H 2.247 0.01 1 191 22 22 GLN HG2 H 2.593 0.01 1 192 22 22 GLN HG3 H 2.430 0.01 1 193 22 22 GLN C C 174.967 0.01 1 194 22 22 GLN CA C 56.105 0.1 1 195 22 22 GLN CB C 29.548 0.2 1 196 22 22 GLN CG C 34.574 0.01 1 197 22 22 GLN N N 120.482 0.1 1 198 23 23 THR H H 8.201 0.01 1 199 23 23 THR HA H 4.491 0.02 1 200 23 23 THR HB H 4.276 0.02 1 201 23 23 THR HG2 H 1.256 0.01 1 202 23 23 THR C C 175.012 0.1 1 203 23 23 THR CA C 62.436 0.1 1 204 23 23 THR CB C 69.501 0.1 1 205 23 23 THR N N 110.354 0.05 1 206 24 24 SER H H 7.751 0.01 1 207 24 24 SER HA H 5.136 0.01 1 208 24 24 SER HB2 H 3.728 0.01 1 209 24 24 SER HB3 H 3.596 0.01 1 210 24 24 SER C C 172.623 0.01 1 211 24 24 SER CA C 57.192 0.01 1 212 24 24 SER CB C 65.459 0.01 1 213 24 24 SER N N 114.575 0.01 1 214 25 25 LEU H H 9.272 0.01 1 215 25 25 LEU HA H 4.531 0.01 1 216 25 25 LEU HB2 H 1.237 0.01 1 217 25 25 LEU HB3 H 1.237 0.01 1 218 25 25 LEU HD1 H 0.6909 0.01 1 219 25 25 LEU HD2 H 0.6909 0.01 1 220 25 25 LEU HG H 1.237 0.01 1 221 25 25 LEU C C 174.436 0.01 1 222 25 25 LEU CA C 53.929 0.1 1 223 25 25 LEU CB C 45.561 0.1 1 224 25 25 LEU CD1 C 24.632 0.01 1 225 25 25 LEU CD2 C 24.632 0.01 1 226 25 25 LEU CG C 27.277 0.01 1 227 25 25 LEU N N 124.288 0.1 1 228 26 26 GLN H H 8.573 0.01 1 229 26 26 GLN HA H 4.607 0.01 1 230 26 26 GLN HB2 H 2.381 0.01 1 231 26 26 GLN HB3 H 2.020 0.01 1 232 26 26 GLN HG2 H 2.669 0.01 1 233 26 26 GLN HG3 H 2.669 0.01 1 234 26 26 GLN C C 173.250 0.01 1 235 26 26 GLN CA C 54.207 0.1 1 236 26 26 GLN CB C 27.813 0.01 1 237 26 26 GLN CG C 32.854 0.01 1 238 26 26 GLN N N 122.971 0.1 1 239 27 27 LEU H H 8.753 0.01 1 240 27 27 LEU HA H 4.414 0.01 1 241 27 27 LEU HB2 H 1.815 0.01 1 242 27 27 LEU HB3 H 0.886 0.01 1 243 27 27 LEU HG H 1.227 0.01 1 244 27 27 LEU C C 175.313 0.01 1 245 27 27 LEU CA C 53.132 0.05 1 246 27 27 LEU CB C 40.489 0.01 1 247 27 27 LEU CD1 C 23.285 0.01 1 248 27 27 LEU CD2 C 23.285 0.01 1 249 27 27 LEU CG C 26.386 0.01 1 250 27 27 LEU N N 126.504 0.1 1 251 28 28 ASP H H 8.568 0.01 1 252 28 28 ASP HA H 4.414 0.01 1 253 28 28 ASP HB2 H 2.662 0.01 1 254 28 28 ASP HB3 H 2.662 0.01 1 255 28 28 ASP C C 176.147 0.01 1 256 28 28 ASP CA C 53.407 0.01 1 257 28 28 ASP CB C 40.535 0.01 1 258 28 28 ASP N N 112.805 0.1 1 259 29 29 GLY H H 7.770 0.01 1 260 29 29 GLY HA2 H 3.942 0.01 1 261 29 29 GLY HA3 H 3.806 0.01 1 262 29 29 GLY C C 174.455 0.01 1 263 29 29 GLY CA C 47.297 0.01 1 264 29 29 GLY N N 129.863 0.1 1 265 30 30 VAL H H 7.792 0.01 1 266 30 30 VAL HA H 4.391 0.01 1 267 30 30 VAL HB H 1.896 0.01 1 268 30 30 VAL HG1 H 0.933 0.01 1 269 30 30 VAL HG2 H 0.842 0.01 1 270 30 30 VAL C C 174.315 0.01 1 271 30 30 VAL CA C 62.180 0.01 1 272 30 30 VAL CB C 35.931 0.1 1 273 30 30 VAL CG1 C 24.948 0.01 1 274 30 30 VAL CG2 C 21.591 0.01 1 275 30 30 VAL N N 112.711 0.01 1 276 31 31 VAL H H 8.748 0.01 1 277 31 31 VAL C C 172.882 0.01 1 278 31 31 VAL CA C 62.284 0.01 1 279 31 31 VAL CB C 33.804 0.1 1 280 31 31 VAL N N 123.316 0.01 1 281 32 32 PRO HA H 5.038 0.02 1 282 32 32 PRO HB2 H 2.313 0.01 1 283 32 32 PRO HB3 H 1.542 0.01 1 284 32 32 PRO HD2 H 3.823 0.01 1 285 32 32 PRO HD3 H 3.823 0.01 1 286 32 32 PRO HG2 H 1.882 0.01 1 287 32 32 PRO HG3 H 1.882 0.01 1 288 32 32 PRO C C 179.633 0.01 1 289 32 32 PRO CA C 63.073 0.01 1 290 32 32 PRO CB C 32.421 0.1 1 291 32 32 PRO CD C 51.258 0.01 1 292 32 32 PRO CG C 27.145 0.1 1 293 33 33 THR H H 8.739 0.1 1 294 33 33 THR HA H 3.896 0.01 1 295 33 33 THR HB H 3.236 0.01 1 296 33 33 THR HG2 H 0.698 0.01 1 297 33 33 THR C C 174.735 0.01 1 298 33 33 THR CA C 64.329 0.1 1 299 33 33 THR CB C 67.929 0.01 1 300 33 33 THR CG2 C 22.191 0.01 1 301 33 33 THR N N 120.858 0.1 1 302 34 34 GLY H H 8.303 0.01 1 303 34 34 GLY HA2 H 4.359 0.01 1 304 34 34 GLY HA3 H 3.451 0.01 1 305 34 34 GLY C C 174.037 0.01 1 306 34 34 GLY CA C 45.067 0.1 1 307 34 34 GLY N N 114.645 0.1 1 308 35 35 THR H H 7.405 0.01 1 309 35 35 THR HA H 4.073 0.01 1 310 35 35 THR HB H 3.740 0.01 1 311 35 35 THR HG2 H 1.385 0.01 1 312 35 35 THR C C 174.540 0.01 1 313 35 35 THR CA C 65.137 0.03 1 314 35 35 THR CB C 69.484 0.1 1 315 35 35 THR CG2 C 21.763 0.01 1 316 35 35 THR N N 117.340 0.01 1 317 36 36 ASN H H 8.836 0.01 1 318 36 36 ASN HA H 5.686 0.01 1 319 36 36 ASN HB2 H 3.160 0.01 1 320 36 36 ASN HB3 H 2.581 0.01 1 321 36 36 ASN C C 176.512 0.01 1 322 36 36 ASN CA C 50.439 0.01 1 323 36 36 ASN CB C 40.274 0.01 1 324 36 36 ASN N N 127.379 0.1 1 325 37 37 LEU H H 8.045 0.01 1 326 37 37 LEU HA H 4.142 0.01 1 327 37 37 LEU HB2 H 2.275 0.01 1 328 37 37 LEU HB3 H 1.971 0.01 1 329 37 37 LEU HD1 H 0.868 0.01 1 330 37 37 LEU HD2 H 0.868 0.01 1 331 37 37 LEU HG H 1.578 0.01 1 332 37 37 LEU C C 178.931 0.01 1 333 37 37 LEU CA C 59.274 0.01 1 334 37 37 LEU CB C 42.159 0.01 1 335 37 37 LEU CD1 C 25.478 0.01 1 336 37 37 LEU CD2 C 25.478 0.01 1 337 37 37 LEU CG C 27.873 0.01 1 338 37 37 LEU N N 119.164 0.1 1 339 38 38 ASN H H 7.959 0.1 1 340 38 38 ASN HA H 4.502 0.01 1 341 38 38 ASN HB2 H 2.828 0.01 1 342 38 38 ASN HB3 H 2.828 0.01 1 343 38 38 ASN C C 178.691 0.01 1 344 38 38 ASN CA C 57.080 0.1 1 345 38 38 ASN CB C 38.367 0.1 1 346 38 38 ASN N N 118.522 0.01 1 347 39 39 GLY H H 8.828 0.01 1 348 39 39 GLY HA2 H 4.088 0.01 1 349 39 39 GLY HA3 H 3.911 0.01 1 350 39 39 GLY C C 177.320 0.01 1 351 39 39 GLY CA C 46.879 0.1 1 352 39 39 GLY N N 109.615 0.01 1 353 40 40 LEU H H 8.829 0.01 1 354 40 40 LEU HA H 4.504 0.01 1 355 40 40 LEU HB2 H 1.416 0.01 1 356 40 40 LEU HB3 H 1.416 0.01 1 357 40 40 LEU HD1 H 1.024 0.01 1 358 40 40 LEU HD2 H 1.024 0.01 1 359 40 40 LEU HG H 1.684 0.01 1 360 40 40 LEU C C 177.788 0.01 1 361 40 40 LEU CA C 57.770 0.1 1 362 40 40 LEU CB C 41.713 0.1 1 363 40 40 LEU CD1 C 23.084 0.01 1 364 40 40 LEU CD2 C 23.084 0.01 1 365 40 40 LEU CG C 26.916 0.01 1 366 40 40 LEU N N 125.884 0.01 1 367 41 41 VAL H H 8.333 0.01 1 368 41 41 VAL HA H 3.328 0.01 1 369 41 41 VAL HB H 2.473 0.01 1 370 41 41 VAL HG1 H 1.228 0.01 1 371 41 41 VAL HG2 H 0.690 0.01 1 372 41 41 VAL C C 177.556 0.01 1 373 41 41 VAL CA C 67.977 0.1 1 374 41 41 VAL CB C 31.080 0.1 1 375 41 41 VAL CG1 C 24.764 0.01 1 376 41 41 VAL CG2 C 21.812 0.01 1 377 41 41 VAL N N 120.213 0.1 1 378 42 42 GLN H H 7.672 0.01 1 379 42 42 GLN HA H 3.866 0.01 1 380 42 42 GLN HB2 H 2.174 0.01 1 381 42 42 GLN HB3 H 2.174 0.01 1 382 42 42 GLN HG2 H 2.475 0.01 1 383 42 42 GLN HG3 H 2.475 0.01 1 384 42 42 GLN C C 177.980 0.01 1 385 42 42 GLN CA C 58.694 0.1 1 386 42 42 GLN CB C 27.809 0.1 1 387 42 42 GLN CG C 33.448 0.01 1 388 42 42 GLN N N 116.386 0.1 1 389 43 43 LEU H H 8.080 0.01 1 390 43 43 LEU HA H 4.225 0.01 1 391 43 43 LEU HB2 H 1.998 0.01 1 392 43 43 LEU HB3 H 1.839 0.01 1 393 43 43 LEU HD1 H 1.003 0.01 1 394 43 43 LEU HD2 H 1.003 0.01 1 395 43 43 LEU HG H 1.839 0.01 1 396 43 43 LEU C C 179.999 0.01 1 397 43 43 LEU CA C 58.275 0.1 1 398 43 43 LEU CB C 43.046 0.1 1 399 43 43 LEU CD1 C 25.660 0.01 1 400 43 43 LEU CD2 C 25.660 0.01 1 401 43 43 LEU CG C 27.480 0.01 1 402 43 43 LEU N N 122.204 0.1 1 403 44 44 LEU H H 8.810 0.01 1 404 44 44 LEU HA H 4.384 0.01 1 405 44 44 LEU HB2 H 2.181 0.01 1 406 44 44 LEU HB3 H 1.267 0.01 1 407 44 44 LEU HD1 H 0.668 0.01 1 408 44 44 LEU HD2 H 0.668 0.01 1 409 44 44 LEU HG H 2.000 0.01 1 410 44 44 LEU C C 179.311 0.01 1 411 44 44 LEU CA C 58.397 0.1 1 412 44 44 LEU CB C 41.553 0.1 1 413 44 44 LEU CD1 C 23.039 0.01 1 414 44 44 LEU CD2 C 23.039 0.01 1 415 44 44 LEU CG C 26.996 0.01 1 416 44 44 LEU N N 119.371 0.1 1 417 45 45 LYS H H 8.652 0.01 1 418 45 45 LYS HA H 3.678 0.01 1 419 45 45 LYS HB2 H 2.047 0.01 1 420 45 45 LYS HB3 H 1.762 0.01 1 421 45 45 LYS HD2 H 1.462 0.01 1 422 45 45 LYS HD3 H 1.462 0.01 1 423 45 45 LYS HE2 H 2.877 0.01 1 424 45 45 LYS HE3 H 2.877 0.01 1 425 45 45 LYS HG2 H 1.250 0.01 1 426 45 45 LYS HG3 H 1.250 0.01 1 427 45 45 LYS C C 177.005 0.01 1 428 45 45 LYS CA C 60.016 0.01 1 429 45 45 LYS CB C 32.411 0.01 1 430 45 45 LYS CD C 30.358 0.01 1 431 45 45 LYS CE C 42.040 0.01 1 432 45 45 LYS CG C 24.782 0.01 1 433 45 45 LYS N N 120.434 0.1 1 434 46 46 THR H H 8.180 0.01 1 435 46 46 THR HA H 4.027 0.01 1 436 46 46 THR HB H 3.573 0.01 1 437 46 46 THR HG2 H 1.249 0.01 1 438 46 46 THR C C 176.217 0.01 1 439 46 46 THR CA C 65.173 0.01 1 440 46 46 THR CB C 69.680 0.01 1 441 46 46 THR CG2 C 22.220 0.01 1 442 46 46 THR N N 109.149 0.01 1 443 47 47 ASN H H 8.170 0.01 1 444 47 47 ASN HA H 4.785 0.01 1 445 47 47 ASN HB2 H 2.644 0.01 1 446 47 47 ASN HB3 H 2.074 0.01 1 447 47 47 ASN C C 175.267 0.01 1 448 47 47 ASN CA C 54.213 0.01 1 449 47 47 ASN CB C 40.712 0.01 1 450 47 47 ASN N N 116.045 0.01 1 451 48 48 TYR H H 8.094 0.01 1 452 48 48 TYR HA H 4.695 0.01 1 453 48 48 TYR HB2 H 3.300 0.01 1 454 48 48 TYR HB3 H 2.944 0.01 1 455 48 48 TYR C C 175.011 0.01 1 456 48 48 TYR CA C 60.273 0.1 1 457 48 48 TYR CB C 41.189 0.1 1 458 48 48 TYR N N 115.849 0.1 1 459 49 49 VAL H H 7.769 0.01 1 460 49 49 VAL HA H 3.715 0.1 1 461 49 49 VAL HB H 1.849 0.01 1 462 49 49 VAL HG1 H 0.845 0.01 1 463 49 49 VAL HG2 H 0.557 0.01 1 464 49 49 VAL C C 176.157 0.01 1 465 49 49 VAL CA C 63.454 0.01 1 466 49 49 VAL CB C 31.695 0.01 1 467 49 49 VAL CG1 C 25.267 0.01 1 468 49 49 VAL CG2 C 22.874 0.01 1 469 49 49 VAL N N 120.510 0.01 1 470 50 50 LYS H H 8.334 0.01 1 471 50 50 LYS HA H 4.242 0.01 1 472 50 50 LYS HB2 H 1.779 0.01 1 473 50 50 LYS HB3 H 1.779 0.01 1 474 50 50 LYS HD2 H 1.566 0.01 1 475 50 50 LYS HD3 H 1.566 0.01 1 476 50 50 LYS HE2 H 2.970 0.01 1 477 50 50 LYS HE3 H 2.970 0.01 1 478 50 50 LYS HG2 H 1.437 0.01 1 479 50 50 LYS HG3 H 1.437 0.01 1 480 50 50 LYS C C 176.562 0.01 1 481 50 50 LYS CA C 55.979 0.1 1 482 50 50 LYS CB C 32.822 0.1 1 483 50 50 LYS CD C 28.245 0.01 1 484 50 50 LYS CE C 42.408 0.01 1 485 50 50 LYS CG C 24.413 0.01 1 486 50 50 LYS N N 125.933 0.01 1 487 51 51 GLU H H 7.598 0.01 1 488 51 51 GLU HA H 4.328 0.01 1 489 51 51 GLU HB2 H 2.054 0.01 1 490 51 51 GLU HB3 H 2.054 0.01 1 491 51 51 GLU C C 172.975 0.01 1 492 51 51 GLU CA C 55.074 0.1 1 493 51 51 GLU CB C 32.633 0.01 1 494 51 51 GLU CG C 36.115 0.01 1 495 51 51 GLU N N 117.804 0.1 1 496 52 52 ARG H H 8.383 0.01 1 497 52 52 ARG CA C 53.279 0.01 1 498 52 52 ARG CB C 26.615 0.01 1 499 52 52 ARG N N 111.793 0.01 1 500 53 53 PRO HA H 4.029 0.01 1 501 53 53 PRO HB2 H 2.093 0.01 1 502 53 53 PRO HB3 H 1.831 0.01 1 503 53 53 PRO HD2 H 3.317 0.01 1 504 53 53 PRO HD3 H 3.317 0.01 1 505 53 53 PRO HG2 H 1.943 0.01 1 506 53 53 PRO HG3 H 1.943 0.01 1 507 53 53 PRO C C 177.018 0.01 1 508 53 53 PRO CA C 65.474 0.1 1 509 53 53 PRO CB C 30.916 0.1 1 510 53 53 PRO CD C 50.688 0.01 1 511 53 53 PRO CG C 27.704 0.01 1 512 53 53 PRO N N 111.793 0.01 1 513 54 54 ASP H H 8.462 0.01 1 514 54 54 ASP HA H 4.345 0.01 1 515 54 54 ASP HB2 H 2.549 0.01 1 516 54 54 ASP HB3 H 2.549 0.01 1 517 54 54 ASP C C 176.493 0.01 1 518 54 54 ASP CA C 54.982 0.01 1 519 54 54 ASP CB C 39.451 0.01 1 520 54 54 ASP N N 113.848 0.1 1 521 55 55 LEU H H 7.766 0.01 1 522 55 55 LEU HA H 4.235 0.01 1 523 55 55 LEU HB2 H 1.936 0.01 1 524 55 55 LEU HB3 H 1.443 0.01 1 525 55 55 LEU HD1 H 0.697 0.01 1 526 55 55 LEU HD2 H 0.697 0.01 1 527 55 55 LEU HG H 1.443 0.01 1 528 55 55 LEU C C 175.873 0.01 1 529 55 55 LEU CA C 55.305 0.01 1 530 55 55 LEU CB C 41.271 0.1 1 531 55 55 LEU CD1 C 25.313 0.01 1 532 55 55 LEU CD2 C 22.734 0.01 1 533 55 55 LEU CG C 27.205 0.01 1 534 55 55 LEU N N 117.721 0.1 1 535 56 56 LEU H H 7.630 0.01 1 536 56 56 LEU HA H 4.552 0.01 1 537 56 56 LEU HB2 H 1.773 0.01 1 538 56 56 LEU HB3 H 1.150 0.01 1 539 56 56 LEU HD1 H 0.710 0.01 1 540 56 56 LEU HD2 H 0.710 0.01 1 541 56 56 LEU HG H 1.150 0.01 1 542 56 56 LEU C C 175.341 0.01 1 543 56 56 LEU CA C 55.516 0.01 1 544 56 56 LEU CB C 44.910 0.1 1 545 56 56 LEU CD1 C 22.302 0.01 1 546 56 56 LEU CD2 C 19.216 0.01 1 547 56 56 LEU CG C 26.453 0.01 1 548 56 56 LEU N N 118.796 0.01 1 549 57 57 VAL H H 7.206 0.01 1 550 57 57 VAL HA H 5.048 0.01 1 551 57 57 VAL HB H 1.999 0.01 1 552 57 57 VAL HG1 H 0.875 0.01 1 553 57 57 VAL HG2 H 0.556 0.01 1 554 57 57 VAL C C 175.020 0.01 1 555 57 57 VAL CA C 58.550 0.01 1 556 57 57 VAL CB C 35.049 0.01 1 557 57 57 VAL CG1 C 22.060 0.01 1 558 57 57 VAL CG2 C 18.881 0.01 1 559 57 57 VAL N N 106.872 0.01 1 560 58 58 ASP H H 8.447 0.01 1 561 58 58 ASP HA H 4.459 0.01 1 562 58 58 ASP HB2 H 3.104 0.01 1 563 58 58 ASP HB3 H 2.489 0.01 1 564 58 58 ASP C C 177.406 0.01 1 565 58 58 ASP CA C 53.130 0.01 1 566 58 58 ASP CB C 40.985 0.01 1 567 58 58 ASP N N 118.741 0.1 1 568 59 59 GLN H H 8.883 0.01 1 569 59 59 GLN HA H 4.031 0.01 1 570 59 59 GLN HB2 H 2.110 0.01 1 571 59 59 GLN HB3 H 2.110 0.01 1 572 59 59 GLN HG2 H 2.404 0.01 1 573 59 59 GLN HG3 H 2.404 0.01 1 574 59 59 GLN C C 177.499 0.01 1 575 59 59 GLN CA C 59.120 0.01 1 576 59 59 GLN CB C 28.389 0.1 1 577 59 59 GLN CG C 33.884 0.01 1 578 59 59 GLN N N 119.603 0.01 1 579 60 60 THR H H 8.060 0.01 1 580 60 60 THR HA H 4.296 0.01 1 581 60 60 THR HB H 3.877 0.01 1 582 60 60 THR HG2 H 1.247 0.01 1 583 60 60 THR C C 176.363 0.01 1 584 60 60 THR CA C 63.358 0.1 1 585 60 60 THR CB C 70.577 0.1 1 586 60 60 THR CG2 C 22.103 0.01 1 587 60 60 THR N N 109.323 0.01 1 588 61 61 GLY H H 8.001 0.01 1 589 61 61 GLY HA2 H 4.173 0.01 1 590 61 61 GLY HA3 H 3.610 0.01 1 591 61 61 GLY C C 174.049 0.01 1 592 61 61 GLY CA C 45.301 0.1 1 593 61 61 GLY N N 109.323 0.01 1 594 62 62 GLN H H 8.091 0.01 1 595 62 62 GLN HA H 4.172 0.01 1 596 62 62 GLN HB2 H 2.160 0.01 1 597 62 62 GLN HB3 H 1.830 0.01 1 598 62 62 GLN C C 175.201 0.01 1 599 62 62 GLN CA C 56.474 0.01 1 600 62 62 GLN CB C 30.618 0.1 1 601 62 62 GLN CG C 33.685 0.01 1 602 62 62 GLN N N 117.247 0.1 1 603 63 63 THR H H 7.740 0.01 1 604 63 63 THR HA H 4.624 0.01 1 605 63 63 THR HB H 3.999 0.01 1 606 63 63 THR HG2 H 1.154 0.01 1 607 63 63 THR C C 172.622 0.01 1 608 63 63 THR CA C 59.718 0.1 1 609 63 63 THR CB C 70.832 0.1 1 610 63 63 THR CG2 C 20.688 0.01 1 611 63 63 THR N N 113.860 0.01 1 612 64 64 LEU H H 8.364 0.01 1 613 64 64 LEU HA H 4.324 0.01 1 614 64 64 LEU HB2 H 1.804 0.01 1 615 64 64 LEU HB3 H 1.570 0.01 1 616 64 64 LEU HD1 H 1.073 0.01 1 617 64 64 LEU HD2 H 0.963 0.01 1 618 64 64 LEU HG H 1.977 0.01 1 619 64 64 LEU C C 176.311 0.01 1 620 64 64 LEU CA C 55.025 0.1 1 621 64 64 LEU CB C 43.871 0.1 1 622 64 64 LEU CD1 C 24.613 0.01 1 623 64 64 LEU CD2 C 24.613 0.01 1 624 64 64 LEU CG C 26.809 0.01 1 625 64 64 LEU N N 123.689 0.1 1 626 65 65 ARG H H 8.192 0.01 1 627 65 65 ARG C C 173.609 0.01 1 628 65 65 ARG CA C 55.287 0.01 1 629 65 65 ARG CB C 29.681 0.01 1 630 65 65 ARG N N 126.639 0.1 1 631 66 66 PRO HA H 4.390 0.01 1 632 66 66 PRO HB2 H 2.298 0.01 1 633 66 66 PRO HB3 H 1.806 0.01 1 634 66 66 PRO HD2 H 3.887 0.01 1 635 66 66 PRO HD3 H 3.604 0.01 1 636 66 66 PRO HG2 H 2.051 0.01 1 637 66 66 PRO HG3 H 2.051 0.01 1 638 66 66 PRO C C 177.030 0.01 1 639 66 66 PRO CA C 63.719 0.01 1 640 66 66 PRO CB C 31.825 0.1 1 641 66 66 PRO CD C 51.288 0.01 1 642 66 66 PRO CG C 28.266 0.01 1 643 66 66 PRO N N 126.639 0.1 1 644 67 67 GLY H H 8.744 0.01 1 645 67 67 GLY HA2 H 4.232 0.01 1 646 67 67 GLY HA3 H 3.544 0.01 1 647 67 67 GLY C C 174.319 0.01 1 648 67 67 GLY CA C 44.818 0.1 1 649 68 68 ILE H H 7.522 0.01 1 650 68 68 ILE HA H 4.690 0.01 1 651 68 68 ILE HB H 1.905 0.01 1 652 68 68 ILE HD1 H 1.019 0.01 1 653 68 68 ILE HG12 H 1.608 0.01 1 654 68 68 ILE HG13 H 1.608 0.01 1 655 68 68 ILE HG2 H 1.019 0.01 1 656 68 68 ILE C C 174.703 0.01 1 657 68 68 ILE CA C 61.047 0.01 1 658 68 68 ILE CB C 38.090 0.1 1 659 68 68 ILE CD1 C 12.807 0.01 1 660 68 68 ILE CG1 C 28.217 0.01 1 661 68 68 ILE CG2 C 19.235 0.01 1 662 68 68 ILE N N 121.049 0.01 1 663 69 69 LEU H H 9.207 0.01 1 664 69 69 LEU HA H 4.449 0.01 1 665 69 69 LEU HB2 H 1.486 0.01 1 666 69 69 LEU HB3 H 1.486 0.01 1 667 69 69 LEU HD1 H 0.781 0.01 1 668 69 69 LEU HD2 H 0.781 0.01 1 669 69 69 LEU HG H 1.486 0.01 1 670 69 69 LEU C C 174.991 0.01 1 671 69 69 LEU CA C 54.106 0.1 1 672 69 69 LEU CB C 43.588 0.1 1 673 69 69 LEU CD1 C 24.272 0.01 1 674 69 69 LEU CD2 C 24.272 0.01 1 675 69 69 LEU CG C 27.226 0.01 1 676 69 69 LEU N N 131.197 0.1 1 677 70 70 VAL H H 8.149 0.01 1 678 70 70 VAL HA H 4.955 0.01 1 679 70 70 VAL HB H 1.625 0.01 1 680 70 70 VAL HG1 H 0.656 0.01 1 681 70 70 VAL HG2 H 0.656 0.01 1 682 70 70 VAL C C 175.167 0.01 1 683 70 70 VAL CA C 59.928 0.1 1 684 70 70 VAL CB C 33.239 0.1 1 685 70 70 VAL CG1 C 22.970 0.01 1 686 70 70 VAL CG2 C 22.970 0.01 1 687 70 70 VAL N N 121.953 0.1 1 688 71 71 LEU H H 8.881 0.01 1 689 71 71 LEU HA H 4.922 0.01 1 690 71 71 LEU HB2 H 1.505 0.01 1 691 71 71 LEU HB3 H 0.755 0.01 1 692 71 71 LEU HD1 H 0.552 0.01 1 693 71 71 LEU HD2 H 0.552 0.01 1 694 71 71 LEU HG H 1.256 0.01 1 695 71 71 LEU C C 176.487 0.01 1 696 71 71 LEU CA C 52.627 0.1 1 697 71 71 LEU CB C 44.487 0.1 1 698 71 71 LEU CD1 C 25.726 0.01 1 699 71 71 LEU CD2 C 23.403 0.01 1 700 71 71 LEU CG C 26.935 0.01 1 701 71 71 LEU N N 126.071 0.01 1 702 72 72 VAL H H 9.048 0.01 1 703 72 72 VAL HA H 4.351 0.01 1 704 72 72 VAL HB H 1.363 0.01 1 705 72 72 VAL HG1 H 0.465 0.01 1 706 72 72 VAL HG2 H 0.465 0.01 1 707 72 72 VAL C C 176.078 0.01 1 708 72 72 VAL CA C 60.886 0.01 1 709 72 72 VAL CB C 33.141 0.1 1 710 72 72 VAL CG1 C 21.350 0.01 1 711 72 72 VAL CG2 C 21.350 0.01 1 712 72 72 VAL N N 120.969 0.1 1 713 73 73 ASN H H 9.630 0.01 1 714 73 73 ASN HA H 4.335 0.01 1 715 73 73 ASN HB2 H 2.903 0.01 1 716 73 73 ASN HB3 H 2.731 0.01 1 717 73 73 ASN HD21 H 7.373 0.01 1 718 73 73 ASN HD22 H 7.312 0.01 1 719 73 73 ASN C C 175.496 0.01 1 720 73 73 ASN CA C 54.736 0.1 1 721 73 73 ASN CB C 36.825 0.1 1 722 73 73 ASN N N 129.082 0.1 1 723 74 74 SER H H 9.308 0.01 1 724 74 74 SER C C 172.584 0.01 1 725 74 74 SER N N 106.084 0.01 1 726 75 75 CYS H H 7.845 0.01 1 727 75 75 CYS C C 176.045 0.01 1 728 75 75 CYS CA C 57.152 0.01 1 729 75 75 CYS CB C 29.101 0.01 1 730 75 75 CYS N N 120.460 0.01 1 731 76 76 ASP H H 8.766 0.01 1 732 76 76 ASP HA H 4.295 0.01 1 733 76 76 ASP HB2 H 2.743 0.01 1 734 76 76 ASP HB3 H 2.580 0.01 1 735 76 76 ASP C C 177.713 0.01 1 736 76 76 ASP CA C 55.721 0.1 1 737 76 76 ASP CB C 41.513 0.1 1 738 76 76 ASP N N 126.661 0.1 1 739 77 77 ALA H H 8.555 0.01 1 740 77 77 ALA HA H 3.688 0.01 1 741 77 77 ALA HB H 1.069 0.01 1 742 77 77 ALA C C 180.149 0.01 1 743 77 77 ALA CA C 54.334 0.1 1 744 77 77 ALA CB C 18.453 0.1 1 745 77 77 ALA N N 128.302 0.01 1 746 78 78 GLU H H 9.034 0.01 1 747 78 78 GLU HA H 3.763 0.01 1 748 78 78 GLU HB2 H 1.954 0.01 1 749 78 78 GLU HB3 H 1.954 0.01 1 750 78 78 GLU HG2 H 2.280 0.01 1 751 78 78 GLU HG3 H 2.280 0.01 1 752 78 78 GLU C C 179.359 0.01 1 753 78 78 GLU CA C 59.569 0.01 1 754 78 78 GLU CB C 29.511 0.1 1 755 78 78 GLU CG C 36.347 0.01 1 756 78 78 GLU N N 117.499 0.01 1 757 79 79 VAL H H 7.753 0.01 1 758 79 79 VAL HA H 3.927 0.01 1 759 79 79 VAL HB H 2.226 0.01 1 760 79 79 VAL HG1 H 1.052 0.01 1 761 79 79 VAL HG2 H 0.939 0.01 1 762 79 79 VAL C C 177.408 0.01 1 763 79 79 VAL CA C 64.439 0.1 1 764 79 79 VAL CB C 31.904 0.1 1 765 79 79 VAL CG1 C 22.230 0.01 1 766 79 79 VAL CG2 C 22.230 0.01 1 767 79 79 VAL N N 115.536 0.1 1 768 80 80 VAL H H 7.123 0.01 1 769 80 80 VAL HA H 4.443 0.01 1 770 80 80 VAL HB H 2.511 0.01 1 771 80 80 VAL HG1 H 0.671 0.01 1 772 80 80 VAL HG2 H 0.671 0.01 1 773 80 80 VAL C C 175.020 0.01 1 774 80 80 VAL CA C 60.286 0.1 1 775 80 80 VAL CB C 30.948 0.1 1 776 80 80 VAL CG1 C 20.656 0.01 1 777 80 80 VAL CG2 C 20.656 0.01 1 778 80 80 VAL N N 109.738 0.01 1 779 81 81 GLY H H 7.210 0.01 1 780 81 81 GLY HA2 H 4.511 0.01 1 781 81 81 GLY HA3 H 3.664 0.01 1 782 81 81 GLY C C 175.262 0.01 1 783 81 81 GLY CA C 44.964 0.1 1 784 81 81 GLY N N 106.697 0.01 1 785 82 82 GLY H H 8.673 0.01 1 786 82 82 GLY HA2 H 4.022 0.01 1 787 82 82 GLY HA3 H 3.150 0.01 1 788 82 82 GLY C C 174.547 0.01 1 789 82 82 GLY CA C 45.151 0.1 1 790 82 82 GLY N N 111.931 0.02 1 791 83 83 MET H H 8.841 0.01 1 792 83 83 MET HA H 4.582 0.01 1 793 83 83 MET HB2 H 2.015 0.01 1 794 83 83 MET HB3 H 2.015 0.01 1 795 83 83 MET HG2 H 2.096 0.01 1 796 83 83 MET HG3 H 2.576 0.01 1 797 83 83 MET C C 176.001 0.01 1 798 83 83 MET CA C 55.737 0.1 1 799 83 83 MET CB C 30.273 0.1 1 800 83 83 MET CG C 32.997 0.01 1 801 83 83 MET N N 119.840 0.1 1 802 84 84 ASP H H 7.395 0.01 1 803 84 84 ASP HA H 4.695 0.01 1 804 84 84 ASP HB2 H 2.806 0.01 1 805 84 84 ASP HB3 H 2.550 0.01 1 806 84 84 ASP C C 176.694 0.01 1 807 84 84 ASP CA C 54.300 0.1 1 808 84 84 ASP CB C 41.551 0.01 1 809 84 84 ASP N N 114.478 0.01 1 810 85 85 TYR H H 7.930 0.01 1 811 85 85 TYR HA H 4.148 0.01 1 812 85 85 TYR HB2 H 3.051 0.01 1 813 85 85 TYR HB3 H 2.706 0.01 1 814 85 85 TYR C C 173.845 0.01 1 815 85 85 TYR CA C 59.520 0.1 1 816 85 85 TYR CB C 38.105 0.1 1 817 85 85 TYR N N 123.769 0.1 1 818 86 86 VAL H H 7.755 0.01 1 819 86 86 VAL HA H 3.402 0.01 1 820 86 86 VAL HB H 1.667 0.01 1 821 86 86 VAL HG1 H 0.927 0.01 1 822 86 86 VAL HG2 H 0.715 0.01 1 823 86 86 VAL C C 173.896 0.01 1 824 86 86 VAL CA C 62.779 0.01 1 825 86 86 VAL CB C 31.843 0.1 1 826 86 86 VAL CG1 C 22.755 0.01 1 827 86 86 VAL CG2 C 22.755 0.01 1 828 86 86 VAL N N 130.130 0.01 1 829 87 87 LEU H H 7.069 0.01 1 830 87 87 LEU HA H 3.833 0.01 1 831 87 87 LEU HB2 H 1.546 0.01 1 832 87 87 LEU HB3 H 1.038 0.01 1 833 87 87 LEU HD1 H 0.823 0.01 1 834 87 87 LEU HD2 H 0.823 0.01 1 835 87 87 LEU HG H 1.038 0.01 1 836 87 87 LEU C C 176.432 0.01 1 837 87 87 LEU CA C 55.977 0.1 1 838 87 87 LEU CB C 42.126 0.1 1 839 87 87 LEU CD1 C 24.644 0.01 1 840 87 87 LEU CD2 C 24.644 0.01 1 841 87 87 LEU CG C 27.417 0.01 1 842 87 87 LEU N N 121.577 0.01 1 843 88 88 ASN H H 8.705 0.01 1 844 88 88 ASN HA H 4.717 0.01 1 845 88 88 ASN HB2 H 2.753 0.01 1 846 88 88 ASN HB3 H 2.437 0.01 1 847 88 88 ASN C C 173.156 0.01 1 848 88 88 ASN CA C 51.471 0.01 1 849 88 88 ASN CB C 41.622 0.1 1 850 88 88 ASN N N 120.561 0.01 1 851 89 89 ASP H H 8.482 0.01 1 852 89 89 ASP HA H 3.937 0.01 1 853 89 89 ASP HB2 H 3.007 0.01 1 854 89 89 ASP HB3 H 2.681 0.01 1 855 89 89 ASP C C 178.751 0.01 1 856 89 89 ASP CA C 56.268 0.1 1 857 89 89 ASP CB C 40.380 0.1 1 858 89 89 ASP N N 122.084 0.1 1 859 90 90 GLY H H 9.334 0.01 1 860 90 90 GLY HA2 H 4.314 0.01 1 861 90 90 GLY HA3 H 3.619 0.01 1 862 90 90 GLY C C 174.907 0.01 1 863 90 90 GLY CA C 45.076 0.1 1 864 90 90 GLY N N 117.218 0.01 1 865 91 91 ASP H H 7.987 0.01 1 866 91 91 ASP HA H 4.745 0.01 1 867 91 91 ASP HB2 H 2.696 0.01 1 868 91 91 ASP HB3 H 2.297 0.01 1 869 91 91 ASP C C 175.436 0.01 1 870 91 91 ASP CA C 55.954 0.1 1 871 91 91 ASP CB C 41.876 0.1 1 872 91 91 ASP N N 122.336 0.01 1 873 92 92 THR H H 8.227 0.01 1 874 92 92 THR HA H 5.093 0.01 1 875 92 92 THR HB H 3.893 0.01 1 876 92 92 THR HG2 H 0.838 0.01 1 877 92 92 THR C C 173.702 0.01 1 878 92 92 THR CA C 61.477 0.02 1 879 92 92 THR CB C 70.032 0.02 1 880 92 92 THR CG2 C 21.319 0.01 1 881 92 92 THR N N 115.456 0.01 1 882 93 93 VAL H H 9.039 0.01 1 883 93 93 VAL HA H 4.731 0.01 1 884 93 93 VAL HB H 1.678 0.01 1 885 93 93 VAL HG1 H 0.665 0.01 1 886 93 93 VAL HG2 H 0.665 0.01 1 887 93 93 VAL C C 173.391 0.01 1 888 93 93 VAL CA C 59.984 0.01 1 889 93 93 VAL CB C 33.978 0.1 1 890 93 93 VAL CG1 C 23.139 0.01 1 891 93 93 VAL CG2 C 23.139 0.01 1 892 93 93 VAL N N 129.109 0.1 1 893 94 94 GLU H H 9.012 0.01 1 894 94 94 GLU HA H 4.941 0.01 1 895 94 94 GLU HB2 H 1.735 0.01 1 896 94 94 GLU HB3 H 1.510 0.01 1 897 94 94 GLU HG2 H 1.878 0.01 1 898 94 94 GLU HG3 H 1.878 0.01 1 899 94 94 GLU C C 173.669 0.01 1 900 94 94 GLU CA C 53.577 0.01 1 901 94 94 GLU CB C 32.853 0.1 1 902 94 94 GLU CG C 36.142 0.01 1 903 94 94 GLU N N 126.881 0.01 1 904 95 95 PHE H H 9.012 0.01 1 905 95 95 PHE HA H 4.941 0.01 1 906 95 95 PHE HB2 H 3.261 0.01 1 907 95 95 PHE HB3 H 2.983 0.01 1 908 95 95 PHE C C 174.687 0.01 1 909 95 95 PHE CA C 56.843 0.1 1 910 95 95 PHE CB C 40.889 0.1 1 911 95 95 PHE N N 122.718 0.01 1 912 96 96 ILE H H 9.292 0.01 1 913 96 96 ILE HA H 4.573 0.01 1 914 96 96 ILE HB H 1.701 0.01 1 915 96 96 ILE HD1 H 0.699 0.01 1 916 96 96 ILE HG12 H 1.287 0.01 1 917 96 96 ILE HG13 H 1.287 0.01 1 918 96 96 ILE HG2 H 0.875 0.01 1 919 96 96 ILE C C 175.897 0.01 1 920 96 96 ILE CA C 59.748 0.1 1 921 96 96 ILE CB C 40.938 0.1 1 922 96 96 ILE CD1 C 13.570 0.01 1 923 96 96 ILE CG1 C 27.717 0.01 1 924 96 96 ILE CG2 C 17.738 0.01 1 925 96 96 ILE N N 123.112 0.01 1 926 97 97 SER H H 8.245 0.01 1 927 97 97 SER HA H 4.800 0.01 1 928 97 97 SER HB2 H 3.928 0.01 1 929 97 97 SER HB3 H 3.928 0.01 1 930 97 97 SER C C 175.130 0.01 1 931 97 97 SER CA C 58.154 0.01 1 932 97 97 SER CB C 63.137 0.1 1 933 97 97 SER N N 121.343 0.1 1 934 98 98 THR H H 8.181 0.01 1 935 98 98 THR HA H 4.549 0.01 1 936 98 98 THR HB H 4.374 0.01 1 937 98 98 THR HG2 H 1.167 0.01 1 938 98 98 THR C C 174.729 0.01 1 939 98 98 THR CA C 61.603 0.1 1 940 98 98 THR CB C 69.890 0.1 1 941 98 98 THR CG2 C 21.941 0.01 1 942 98 98 THR N N 116.451 0.01 1 943 99 99 LEU H H 8.033 0.01 1 944 99 99 LEU HA H 4.234 0.01 1 945 99 99 LEU HB2 H 1.495 0.01 1 946 99 99 LEU HB3 H 1.495 0.01 1 947 99 99 LEU HD1 H 0.821 0.01 1 948 99 99 LEU HD2 H 0.821 0.01 1 949 99 99 LEU HG H 1.495 0.01 1 950 99 99 LEU C C 177.349 0.01 1 951 99 99 LEU CA C 55.517 0.1 1 952 99 99 LEU CB C 41.996 0.1 1 953 99 99 LEU CD1 C 24.740 0.01 1 954 99 99 LEU CD2 C 24.740 0.01 1 955 99 99 LEU CG C 27.079 0.01 1 956 99 99 LEU N N 122.869 0.1 1 957 100 100 HIS H H 8.558 0.01 1 958 100 100 HIS HA H 4.460 0.01 1 959 100 100 HIS HB2 H 3.131 0.01 1 960 100 100 HIS HB3 H 3.131 0.01 1 961 100 100 HIS C C 175.718 0.01 1 962 100 100 HIS CA C 56.096 0.1 1 963 100 100 HIS CB C 29.709 0.1 1 964 100 100 HIS N N 120.437 0.1 1 965 101 101 GLY H H 8.477 0.1 1 966 101 101 GLY HA2 H 3.888 0.01 1 967 101 101 GLY HA3 H 3.888 0.01 1 968 101 101 GLY C C 174.614 0.01 1 969 101 101 GLY CA C 45.529 0.1 1 970 101 101 GLY N N 110.340 0.01 1 971 102 102 GLY H H 8.222 0.01 1 972 102 102 GLY HA2 H 3.951 0.01 1 973 102 102 GLY HA3 H 3.951 0.01 1 974 102 102 GLY C C 174.070 0.01 1 975 102 102 GLY CA C 45.197 0.1 1 976 102 102 GLY N N 108.637 0.1 1 stop_ save_