data_7165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Saccharomyces cerevisiae Urm1 ; _BMRB_accession_number 7165 _BMRB_flat_file_name bmr7165.str _Entry_type original _Submission_date 2006-06-10 _Accession_date 2006-06-12 _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 Xu Junjie . . 2 Zhang Jiahai . . 3 Huang Hongda . . 4 Wu Jihui . . 5 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 390 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2006-08-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Urm1 and its implications for the origin of protein modifiers' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16864801 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Junjie . . 2 Zhang Jiahai . . 3 Wang Li . . 4 Zhou Jie . . 5 Huang Hongda . . 6 Wu Jihui . . 7 Zhong Yang . . 8 Shi Yunyu . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 103 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11625 _Page_last 11630 _Year 2006 _Details . loop_ _Keyword evolution 'NMR structure' Urm1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Urm1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Urm1 $Urm1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'protein modifier' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Urm1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Urm1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MVNVKVEFLGGLDAIFGKQR VHKIKMDKEDPVTVGDLIDH IVSTMINNPNDVSIFIEDDS IRPGIITLINDTDWELEGEK DYILEDGDIISFTSTLHGGL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 ASN 4 VAL 5 LYS 6 VAL 7 GLU 8 PHE 9 LEU 10 GLY 11 GLY 12 LEU 13 ASP 14 ALA 15 ILE 16 PHE 17 GLY 18 LYS 19 GLN 20 ARG 21 VAL 22 HIS 23 LYS 24 ILE 25 LYS 26 MET 27 ASP 28 LYS 29 GLU 30 ASP 31 PRO 32 VAL 33 THR 34 VAL 35 GLY 36 ASP 37 LEU 38 ILE 39 ASP 40 HIS 41 ILE 42 VAL 43 SER 44 THR 45 MET 46 ILE 47 ASN 48 ASN 49 PRO 50 ASN 51 ASP 52 VAL 53 SER 54 ILE 55 PHE 56 ILE 57 GLU 58 ASP 59 ASP 60 SER 61 ILE 62 ARG 63 PRO 64 GLY 65 ILE 66 ILE 67 THR 68 LEU 69 ILE 70 ASN 71 ASP 72 THR 73 ASP 74 TRP 75 GLU 76 LEU 77 GLU 78 GLY 79 GLU 80 LYS 81 ASP 82 TYR 83 ILE 84 LEU 85 GLU 86 ASP 87 GLY 88 ASP 89 ILE 90 ILE 91 SER 92 PHE 93 THR 94 SER 95 THR 96 LEU 97 HIS 98 GLY 99 GLY 100 LEU 101 GLU 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS 107 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-15 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 2AX5 "Solution Structure Of Urm1 From Saccharomyces Cerevisiae" 100.00 107 100.00 100.00 2.93e-68 PDB 2PKO "Crystal Structure Of Yeast Urm1 At 1.8 A Resolution" 92.52 99 100.00 100.00 7.36e-62 PDB 2QJL "Crystal Structure Of Urm1" 92.52 99 100.00 100.00 7.36e-62 DBJ GAA24107 "K7_Urm1p [Saccharomyces cerevisiae Kyokai no. 7]" 92.52 99 100.00 100.00 7.36e-62 EMBL CAA86243 "unnamed protein product [Saccharomyces cerevisiae]" 92.52 99 100.00 100.00 7.36e-62 EMBL CAY80504 "Urm1p [Saccharomyces cerevisiae EC1118]" 92.52 99 100.00 100.00 7.36e-62 GB AAS56621 "YIL008W [Saccharomyces cerevisiae]" 92.52 99 100.00 100.00 7.36e-62 GB AHY75989 "Urm1p [Saccharomyces cerevisiae YJM993]" 92.52 99 100.00 100.00 7.36e-62 GB EDN61485 "ubiquitin related modifier [Saccharomyces cerevisiae YJM789]" 92.52 99 100.00 100.00 7.36e-62 GB EDV09498 "conserved hypothetical protein [Saccharomyces cerevisiae RM11-1a]" 92.52 99 100.00 100.00 7.36e-62 GB EEU09048 "Urm1p [Saccharomyces cerevisiae JAY291]" 92.52 99 100.00 100.00 7.36e-62 REF NP_012258 "ubiquitin-related modifier URM1 [Saccharomyces cerevisiae S288c]" 92.52 99 100.00 100.00 7.36e-62 SP A6ZVR0 "RecName: Full=Ubiquitin-related modifier 1 [Saccharomyces cerevisiae YJM789]" 92.52 99 100.00 100.00 7.36e-62 SP B3LTL7 "RecName: Full=Ubiquitin-related modifier 1 [Saccharomyces cerevisiae RM11-1a]" 92.52 99 100.00 100.00 7.36e-62 SP P40554 "RecName: Full=Ubiquitin-related modifier 1 [Saccharomyces cerevisiae S288c]" 92.52 99 100.00 100.00 7.36e-62 TPG DAA08538 "TPA: ubiquitin-related modifier URM1 [Saccharomyces cerevisiae S288c]" 92.52 99 100.00 100.00 7.36e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Urm1 Yeast 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Urm1 'recombinant technology' E.coli . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N-labeled Urm1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Urm1 0.8 mM [U-15N] 'phosphate buffer' 50 mM . NaCl 50 mM . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C, 15N- labeled Urm1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Urm1 0.8 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . NaCl 50 mM . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Urm1 0.8 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . NaCl 50 mM . D2O 99.96 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_2 save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_2 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_2 save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_2 save_ save_C(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label $sample_2 save_ save_H(CCO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label $sample_2 save_ save_15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY' _Sample_label $sample_2 save_ save_HBHA(CBCACO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_2 save_ save_15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label $sample_2 save_ save_13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label $sample_2 save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_3 save_ save_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.01 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 H2O H 1 protons ppm 4.771 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Urm1 _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 4.476 0.001 1 2 1 1 MET HB2 H 2.137 0.004 1 3 1 1 MET HB3 H 2.067 0.004 1 4 1 1 MET HG2 H 2.424 0.009 1 5 1 1 MET HG3 H 2.424 0.009 1 6 1 1 MET HE H 1.378 0.010 1 7 1 1 MET C C 172.579 0.028 1 8 1 1 MET CA C 55.181 0.005 1 9 1 1 MET CB C 32.898 0.052 1 10 1 1 MET CG C 30.456 0.087 1 11 1 1 MET CE C 19.753 0.100 1 12 2 2 VAL H H 8.366 0.007 1 13 2 2 VAL HA H 4.604 0.007 1 14 2 2 VAL HB H 1.860 0.008 1 15 2 2 VAL HG1 H 0.836 0.002 1 16 2 2 VAL HG2 H 0.794 0.001 1 17 2 2 VAL C C 172.539 0.007 1 18 2 2 VAL CA C 61.055 0.095 1 19 2 2 VAL CB C 35.672 0.068 1 20 2 2 VAL CG1 C 20.535 0.100 1 21 2 2 VAL CG2 C 20.535 0.100 1 22 2 2 VAL N N 120.545 0.050 1 23 3 3 ASN H H 8.815 0.005 1 24 3 3 ASN HA H 5.457 0.006 1 25 3 3 ASN HB2 H 2.810 0.005 1 26 3 3 ASN HB3 H 2.442 0.006 1 27 3 3 ASN HD21 H 7.915 0.007 1 28 3 3 ASN HD22 H 6.533 0.008 1 29 3 3 ASN C C 174.303 0.010 1 30 3 3 ASN CA C 52.564 0.091 1 31 3 3 ASN CB C 40.267 0.187 1 32 3 3 ASN N N 124.862 0.064 1 33 3 3 ASN ND2 N 114.261 0.055 1 34 4 4 VAL H H 8.883 0.006 1 35 4 4 VAL HA H 4.901 0.013 1 36 4 4 VAL HB H 2.138 0.003 1 37 4 4 VAL HG1 H 0.904 0.003 1 38 4 4 VAL HG2 H 0.661 0.002 1 39 4 4 VAL C C 174.225 0.040 1 40 4 4 VAL CA C 59.004 0.144 1 41 4 4 VAL CB C 35.432 0.117 1 42 4 4 VAL CG1 C 23.253 0.100 1 43 4 4 VAL CG2 C 23.253 0.100 1 44 4 4 VAL N N 116.487 0.047 1 45 5 5 LYS H H 8.536 0.008 1 46 5 5 LYS HA H 5.128 0.008 1 47 5 5 LYS HB2 H 1.614 0.011 1 48 5 5 LYS HB3 H 1.614 0.011 1 49 5 5 LYS HG2 H 1.316 0.001 1 50 5 5 LYS HG3 H 1.121 0.010 1 51 5 5 LYS HD2 H 1.539 0.010 1 52 5 5 LYS HD3 H 1.539 0.010 1 53 5 5 LYS HE2 H 2.752 0.010 1 54 5 5 LYS HE3 H 2.752 0.010 1 55 5 5 LYS C C 174.059 0.058 1 56 5 5 LYS CA C 55.078 0.038 1 57 5 5 LYS CB C 35.387 0.070 1 58 5 5 LYS CG C 25.997 0.100 1 59 5 5 LYS CD C 29.927 0.100 1 60 5 5 LYS CE C 41.964 0.100 1 61 5 5 LYS N N 124.235 0.069 1 62 6 6 VAL H H 8.869 0.005 1 63 6 6 VAL HA H 5.348 0.009 1 64 6 6 VAL HB H 1.466 0.003 1 65 6 6 VAL HG1 H 0.748 0.004 1 66 6 6 VAL HG2 H 0.332 0.004 1 67 6 6 VAL C C 174.121 0.100 1 68 6 6 VAL CA C 58.916 0.037 1 69 6 6 VAL CB C 34.575 0.100 1 70 6 6 VAL CG1 C 23.207 0.100 1 71 6 6 VAL CG2 C 22.337 0.100 1 72 6 6 VAL N N 121.990 0.040 1 73 7 7 GLU H H 8.237 0.010 1 74 7 7 GLU HA H 5.369 0.006 1 75 7 7 GLU HB2 H 1.722 0.007 1 76 7 7 GLU HB3 H 1.591 0.010 1 77 7 7 GLU HG2 H 1.938 0.004 1 78 7 7 GLU HG3 H 1.938 0.004 1 79 7 7 GLU C C 174.536 0.011 1 80 7 7 GLU CA C 53.233 0.033 1 81 7 7 GLU CB C 33.127 0.042 1 82 7 7 GLU CG C 36.557 0.100 1 83 7 7 GLU N N 122.920 0.082 1 84 8 8 PHE H H 9.243 0.006 1 85 8 8 PHE HA H 5.464 0.009 1 86 8 8 PHE HB2 H 2.893 0.014 1 87 8 8 PHE HB3 H 2.693 0.004 1 88 8 8 PHE HD1 H 6.895 0.002 1 89 8 8 PHE HD2 H 6.895 0.002 1 90 8 8 PHE HE1 H 6.784 0.005 1 91 8 8 PHE HE2 H 6.784 0.005 1 92 8 8 PHE C C 174.944 0.001 1 93 8 8 PHE CA C 56.250 0.125 1 94 8 8 PHE CB C 40.151 0.092 1 95 8 8 PHE N N 122.590 0.062 1 96 9 9 LEU H H 9.467 0.006 1 97 9 9 LEU HA H 5.004 0.012 1 98 9 9 LEU HB2 H 2.344 0.005 1 99 9 9 LEU HB3 H 1.560 0.003 1 100 9 9 LEU HG H 1.451 0.006 1 101 9 9 LEU HD1 H 0.861 0.005 1 102 9 9 LEU HD2 H 0.780 0.008 1 103 9 9 LEU C C 179.684 0.017 1 104 9 9 LEU CA C 54.178 0.122 1 105 9 9 LEU CB C 44.104 0.054 1 106 9 9 LEU CG C 27.836 0.100 1 107 9 9 LEU CD1 C 25.141 0.100 1 108 9 9 LEU CD2 C 23.097 0.100 1 109 9 9 LEU N N 123.991 0.051 1 110 10 10 GLY H H 9.230 0.012 1 111 10 10 GLY HA2 H 4.474 0.002 1 112 10 10 GLY HA3 H 3.885 0.006 1 113 10 10 GLY C C 174.235 0.013 1 114 10 10 GLY CA C 46.378 0.098 1 115 10 10 GLY N N 110.122 0.064 1 116 11 11 GLY H H 8.752 0.005 1 117 11 11 GLY HA2 H 4.495 0.009 1 118 11 11 GLY HA3 H 3.704 0.005 1 119 11 11 GLY C C 176.373 0.007 1 120 11 11 GLY CA C 44.372 0.057 1 121 11 11 GLY N N 106.553 0.063 1 122 12 12 LEU H H 7.137 0.005 1 123 12 12 LEU HA H 4.083 0.004 1 124 12 12 LEU HB2 H 1.879 0.003 1 125 12 12 LEU HB3 H 1.797 0.002 1 126 12 12 LEU HG H 1.912 0.010 1 127 12 12 LEU HD1 H 1.128 0.005 1 128 12 12 LEU HD2 H 1.128 0.005 1 129 12 12 LEU C C 175.757 0.011 1 130 12 12 LEU CA C 56.045 0.104 1 131 12 12 LEU CB C 43.916 0.022 1 132 12 12 LEU CG C 27.307 0.100 1 133 12 12 LEU CD1 C 25.130 0.100 1 134 12 12 LEU CD2 C 25.130 0.100 1 135 12 12 LEU N N 122.128 0.046 1 136 13 13 ASP H H 8.382 0.005 1 137 13 13 ASP HA H 4.061 0.005 1 138 13 13 ASP HB2 H 2.702 0.004 1 139 13 13 ASP HB3 H 2.429 0.006 1 140 13 13 ASP C C 177.439 0.008 1 141 13 13 ASP CA C 56.728 0.259 1 142 13 13 ASP CB C 40.321 0.031 1 143 13 13 ASP N N 115.126 0.059 1 144 14 14 ALA H H 7.330 0.023 1 145 14 14 ALA HA H 3.857 0.003 1 146 14 14 ALA HB H 1.410 0.006 1 147 14 14 ALA C C 179.351 0.004 1 148 14 14 ALA CA C 55.376 0.032 1 149 14 14 ALA CB C 19.376 0.108 1 150 14 14 ALA N N 122.879 0.049 1 151 15 15 ILE H H 6.971 0.006 1 152 15 15 ILE HA H 4.192 0.003 1 153 15 15 ILE HB H 1.513 0.008 1 154 15 15 ILE HG12 H 0.761 0.003 1 155 15 15 ILE HG13 H -0.014 0.004 1 156 15 15 ILE HG2 H 0.481 0.005 1 157 15 15 ILE HD1 H 0.286 0.005 1 158 15 15 ILE C C 174.604 0.014 1 159 15 15 ILE CA C 61.530 0.504 1 160 15 15 ILE CB C 37.763 0.089 1 161 15 15 ILE CG1 C 25.895 0.100 1 162 15 15 ILE CG2 C 17.859 0.100 1 163 15 15 ILE N N 108.984 0.048 1 164 16 16 PHE H H 7.234 0.008 1 165 16 16 PHE HA H 4.717 0.007 1 166 16 16 PHE HB2 H 3.023 0.001 1 167 16 16 PHE HB3 H 2.104 0.006 1 168 16 16 PHE HD1 H 6.229 0.009 1 169 16 16 PHE HD2 H 6.229 0.009 1 170 16 16 PHE HE1 H 5.870 0.006 1 171 16 16 PHE HE2 H 5.870 0.006 1 172 16 16 PHE C C 176.699 0.035 1 173 16 16 PHE CA C 56.768 0.061 1 174 16 16 PHE CB C 39.741 0.017 1 175 16 16 PHE N N 122.228 0.065 1 176 17 17 GLY H H 8.102 0.007 1 177 17 17 GLY HA2 H 3.980 0.005 1 178 17 17 GLY HA3 H 3.762 0.004 1 179 17 17 GLY C C 174.876 0.051 1 180 17 17 GLY CA C 46.766 0.078 1 181 17 17 GLY N N 107.803 0.059 1 182 18 18 LYS H H 7.967 0.004 1 183 18 18 LYS HA H 3.888 0.005 1 184 18 18 LYS HB2 H 1.975 0.005 1 185 18 18 LYS HB3 H 1.975 0.005 1 186 18 18 LYS HG2 H 1.360 0.002 1 187 18 18 LYS HG3 H 1.285 0.004 1 188 18 18 LYS HD2 H 1.638 0.004 1 189 18 18 LYS HD3 H 1.638 0.004 1 190 18 18 LYS HE2 H 2.967 0.010 1 191 18 18 LYS HE3 H 2.967 0.010 1 192 18 18 LYS C C 175.011 0.067 1 193 18 18 LYS CA C 57.071 0.027 1 194 18 18 LYS CB C 29.146 0.129 1 195 18 18 LYS CG C 25.350 0.100 1 196 18 18 LYS CD C 25.895 0.100 1 197 18 18 LYS CE C 42.079 0.100 1 198 18 18 LYS N N 112.774 0.076 1 199 19 19 GLN H H 7.074 0.007 1 200 19 19 GLN HA H 4.638 0.007 1 201 19 19 GLN HB2 H 1.930 0.001 1 202 19 19 GLN HB3 H 1.930 0.001 1 203 19 19 GLN HG2 H 2.165 0.010 1 204 19 19 GLN HG3 H 1.751 0.005 1 205 19 19 GLN HE21 H 7.215 0.010 1 206 19 19 GLN HE22 H 6.582 0.001 1 207 19 19 GLN C C 175.128 0.011 1 208 19 19 GLN CA C 54.393 0.130 1 209 19 19 GLN CB C 30.452 0.054 1 210 19 19 GLN CG C 32.698 0.152 1 211 19 19 GLN N N 118.576 0.051 1 212 19 19 GLN NE2 N 111.210 0.072 1 213 20 20 ARG H H 8.691 0.007 1 214 20 20 ARG HA H 4.529 0.002 1 215 20 20 ARG HB2 H 1.970 0.003 1 216 20 20 ARG HB3 H 1.909 0.006 1 217 20 20 ARG HG2 H 1.886 0.010 1 218 20 20 ARG HG3 H 1.750 0.008 1 219 20 20 ARG HD2 H 3.252 0.010 1 220 20 20 ARG HD3 H 3.200 0.003 1 221 20 20 ARG C C 175.764 0.022 1 222 20 20 ARG CA C 59.703 0.029 1 223 20 20 ARG CB C 32.117 0.035 1 224 20 20 ARG CG C 28.453 0.100 1 225 20 20 ARG CD C 43.843 0.100 1 226 20 20 ARG N N 126.789 0.067 1 227 21 21 VAL H H 7.947 0.006 1 228 21 21 VAL HA H 4.919 0.014 1 229 21 21 VAL HB H 1.894 0.007 1 230 21 21 VAL HG1 H 0.889 0.009 1 231 21 21 VAL HG2 H 0.800 0.010 1 232 21 21 VAL C C 175.725 0.007 1 233 21 21 VAL CA C 61.729 0.097 1 234 21 21 VAL CB C 33.520 0.048 1 235 21 21 VAL N N 115.670 0.050 1 236 22 22 HIS H H 9.461 0.005 1 237 22 22 HIS HA H 4.621 0.004 1 238 22 22 HIS HB2 H 2.786 0.005 1 239 22 22 HIS HB3 H 2.704 0.001 1 240 22 22 HIS C C 174.019 0.100 1 241 22 22 HIS CA C 54.915 0.025 1 242 22 22 HIS CB C 34.553 0.056 1 243 22 22 HIS N N 128.009 0.066 1 244 23 23 LYS H H 8.869 0.005 1 245 23 23 LYS HA H 4.684 0.009 1 246 23 23 LYS HB2 H 1.805 0.003 1 247 23 23 LYS HB3 H 1.715 0.010 1 248 23 23 LYS HG2 H 1.395 0.005 1 249 23 23 LYS HG3 H 1.219 0.005 1 250 23 23 LYS HD2 H 1.623 0.002 1 251 23 23 LYS HD3 H 1.623 0.002 1 252 23 23 LYS HE2 H 2.867 0.001 1 253 23 23 LYS HE3 H 2.867 0.001 1 254 23 23 LYS C C 175.748 0.004 1 255 23 23 LYS CA C 56.062 0.089 1 256 23 23 LYS CB C 32.165 0.005 1 257 23 23 LYS CG C 25.498 0.100 1 258 23 23 LYS CD C 29.518 0.100 1 259 23 23 LYS CE C 41.869 0.100 1 260 23 23 LYS N N 124.353 0.056 1 261 24 24 ILE H H 8.778 0.006 1 262 24 24 ILE HA H 4.268 0.004 1 263 24 24 ILE HB H 1.575 0.004 1 264 24 24 ILE HG12 H 1.315 0.002 1 265 24 24 ILE HG13 H 1.174 0.002 1 266 24 24 ILE HG2 H 0.547 0.007 1 267 24 24 ILE HD1 H 0.710 0.013 1 268 24 24 ILE CA C 60.190 0.078 1 269 24 24 ILE CB C 40.707 0.121 1 270 24 24 ILE CG1 C 27.312 0.100 1 271 24 24 ILE CG2 C 17.565 0.100 1 272 24 24 ILE CD1 C 14.178 0.100 1 273 24 24 ILE N N 126.156 0.067 1 274 25 25 LYS H H 8.383 0.006 1 275 25 25 LYS HA H 4.795 0.004 1 276 25 25 LYS HB2 H 1.667 0.010 1 277 25 25 LYS HB3 H 1.601 0.010 1 278 25 25 LYS HG2 H 1.274 0.004 1 279 25 25 LYS HG3 H 1.057 0.007 1 280 25 25 LYS HD2 H 1.656 0.002 1 281 25 25 LYS HD3 H 1.656 0.002 1 282 25 25 LYS HE2 H 2.941 0.010 1 283 25 25 LYS HE3 H 2.941 0.010 1 284 25 25 LYS C C 175.888 0.004 1 285 25 25 LYS CA C 54.825 0.060 1 286 25 25 LYS CB C 33.413 0.034 1 287 25 25 LYS CG C 24.221 0.100 1 288 25 25 LYS CD C 29.543 0.100 1 289 25 25 LYS CE C 41.831 0.100 1 290 25 25 LYS N N 128.544 0.081 1 291 26 26 MET H H 8.811 0.005 1 292 26 26 MET HA H 4.498 0.002 1 293 26 26 MET HB2 H 1.986 0.009 1 294 26 26 MET HB3 H 1.708 0.005 1 295 26 26 MET HG2 H 2.047 0.010 1 296 26 26 MET HG3 H 1.924 0.010 1 297 26 26 MET C C 174.966 0.013 1 298 26 26 MET CA C 53.430 0.096 1 299 26 26 MET CB C 32.142 0.017 1 300 26 26 MET CG C 31.368 0.100 1 301 26 26 MET N N 124.514 0.073 1 302 27 27 ASP H H 8.508 0.007 1 303 27 27 ASP HA H 4.560 0.003 1 304 27 27 ASP HB2 H 2.697 0.006 1 305 27 27 ASP HB3 H 2.403 0.002 1 306 27 27 ASP C C 175.094 0.007 1 307 27 27 ASP CA C 53.692 0.050 1 308 27 27 ASP CB C 40.773 0.004 1 309 27 27 ASP N N 124.732 0.069 1 310 28 28 LYS H H 7.265 0.007 1 311 28 28 LYS HA H 4.186 0.006 1 312 28 28 LYS HB2 H 1.697 0.009 1 313 28 28 LYS HB3 H 1.576 0.006 1 314 28 28 LYS HG2 H 1.349 0.002 1 315 28 28 LYS HG3 H 1.349 0.002 1 316 28 28 LYS HE2 H 3.038 0.007 1 317 28 28 LYS HE3 H 3.038 0.007 1 318 28 28 LYS C C 173.972 0.013 1 319 28 28 LYS CA C 55.712 0.014 1 320 28 28 LYS CB C 33.964 0.052 1 321 28 28 LYS CG C 24.228 0.100 1 322 28 28 LYS CD C 29.299 0.100 1 323 28 28 LYS CE C 42.147 0.100 1 324 28 28 LYS N N 121.450 0.047 1 325 29 29 GLU H H 8.335 0.005 1 326 29 29 GLU HA H 4.029 0.004 1 327 29 29 GLU HB2 H 1.982 0.010 1 328 29 29 GLU HB3 H 1.846 0.008 1 329 29 29 GLU HG2 H 2.334 0.004 1 330 29 29 GLU HG3 H 2.334 0.004 1 331 29 29 GLU C C 175.113 0.014 1 332 29 29 GLU CA C 56.332 0.091 1 333 29 29 GLU CB C 30.024 0.049 1 334 29 29 GLU CG C 36.208 0.100 1 335 29 29 GLU N N 122.666 0.050 1 336 30 30 ASP H H 8.195 0.006 1 337 30 30 ASP HA H 4.373 0.002 1 338 30 30 ASP HB2 H 2.606 0.002 1 339 30 30 ASP HB3 H 2.353 0.006 1 340 30 30 ASP C C 174.697 0.100 1 341 30 30 ASP CA C 53.837 0.100 1 342 30 30 ASP CB C 40.172 0.100 1 343 30 30 ASP N N 120.860 0.062 1 344 31 31 PRO HA H 4.443 0.002 1 345 31 31 PRO HB2 H 2.332 0.005 1 346 31 31 PRO HB3 H 1.841 0.007 1 347 31 31 PRO HG2 H 2.038 0.010 1 348 31 31 PRO HG3 H 1.923 0.010 1 349 31 31 PRO HD2 H 3.608 0.002 1 350 31 31 PRO HD3 H 3.458 0.003 1 351 31 31 PRO C C 174.585 0.016 1 352 31 31 PRO CA C 62.037 0.104 1 353 31 31 PRO CB C 34.877 0.004 1 354 31 31 PRO CG C 24.556 0.100 1 355 31 31 PRO CD C 50.489 0.100 1 356 32 32 VAL H H 9.372 0.007 1 357 32 32 VAL HA H 4.380 0.003 1 358 32 32 VAL HB H 2.005 0.004 1 359 32 32 VAL HG1 H 0.928 0.008 1 360 32 32 VAL HG2 H 0.764 0.004 1 361 32 32 VAL C C 175.282 0.008 1 362 32 32 VAL CA C 61.364 0.008 1 363 32 32 VAL CB C 32.333 0.034 1 364 32 32 VAL CG1 C 23.665 0.100 1 365 32 32 VAL CG2 C 22.740 0.100 1 366 32 32 VAL N N 126.222 0.065 1 367 33 33 THR H H 9.099 0.006 1 368 33 33 THR HA H 5.630 0.005 1 369 33 33 THR HB H 5.073 0.005 1 370 33 33 THR HG2 H 1.088 0.005 1 371 33 33 THR C C 177.761 0.019 1 372 33 33 THR CA C 59.897 0.111 1 373 33 33 THR CB C 72.406 0.079 1 374 33 33 THR CG2 C 21.703 0.100 1 375 33 33 THR N N 116.392 0.043 1 376 34 34 VAL H H 8.692 0.007 1 377 34 34 VAL HA H 3.907 0.013 1 378 34 34 VAL HB H 2.573 0.009 1 379 34 34 VAL HG1 H 1.398 0.017 1 380 34 34 VAL HG2 H 1.290 0.004 1 381 34 34 VAL C C 178.296 0.016 1 382 34 34 VAL CA C 66.809 0.016 1 383 34 34 VAL CB C 31.229 0.125 1 384 34 34 VAL N N 120.709 0.049 1 385 35 35 GLY H H 9.430 0.006 1 386 35 35 GLY HA2 H 4.218 0.003 1 387 35 35 GLY HA3 H 3.789 0.004 1 388 35 35 GLY C C 175.765 0.016 1 389 35 35 GLY CA C 47.919 0.056 1 390 35 35 GLY N N 110.148 0.055 1 391 36 36 ASP H H 7.935 0.005 1 392 36 36 ASP HA H 4.398 0.004 1 393 36 36 ASP HB2 H 3.291 0.003 1 394 36 36 ASP HB3 H 2.466 0.010 1 395 36 36 ASP C C 179.405 0.009 1 396 36 36 ASP CA C 57.700 0.033 1 397 36 36 ASP CB C 40.836 0.059 1 398 36 36 ASP N N 122.738 0.050 1 399 37 37 LEU H H 8.226 0.005 1 400 37 37 LEU HA H 4.226 0.007 1 401 37 37 LEU HB2 H 2.613 0.004 1 402 37 37 LEU HB3 H 1.474 0.007 1 403 37 37 LEU HG H 1.003 0.010 1 404 37 37 LEU HD1 H 1.706 0.006 1 405 37 37 LEU HD2 H 0.940 0.003 1 406 37 37 LEU C C 177.916 0.030 1 407 37 37 LEU CA C 58.030 0.089 1 408 37 37 LEU CB C 42.039 0.002 1 409 37 37 LEU CD1 C 27.176 0.100 1 410 37 37 LEU CD2 C 23.939 0.100 1 411 37 37 LEU N N 124.080 0.043 1 412 38 38 ILE H H 9.094 0.005 1 413 38 38 ILE HA H 3.591 0.010 1 414 38 38 ILE HB H 2.072 0.012 1 415 38 38 ILE HG12 H 2.103 0.010 1 416 38 38 ILE HG13 H 1.036 0.010 1 417 38 38 ILE HG2 H 0.917 0.009 1 418 38 38 ILE HD1 H 1.084 0.006 1 419 38 38 ILE C C 177.128 0.005 1 420 38 38 ILE CA C 66.953 0.057 1 421 38 38 ILE CB C 38.041 0.050 1 422 38 38 ILE N N 121.147 0.049 1 423 39 39 ASP H H 7.944 0.006 1 424 39 39 ASP HA H 4.414 0.010 1 425 39 39 ASP HB2 H 2.846 0.007 1 426 39 39 ASP HB3 H 2.773 0.005 1 427 39 39 ASP C C 179.192 0.031 1 428 39 39 ASP CA C 57.684 0.028 1 429 39 39 ASP CB C 40.448 0.062 1 430 39 39 ASP N N 118.721 0.077 1 431 40 40 HIS H H 8.133 0.007 1 432 40 40 HIS HA H 4.265 0.010 1 433 40 40 HIS HB2 H 3.582 0.002 1 434 40 40 HIS HB3 H 3.048 0.006 1 435 40 40 HIS C C 178.372 0.016 1 436 40 40 HIS CA C 60.533 0.087 1 437 40 40 HIS CB C 31.213 0.024 1 438 40 40 HIS N N 121.550 0.065 1 439 41 41 ILE H H 8.974 0.005 1 440 41 41 ILE HA H 3.585 0.005 1 441 41 41 ILE HB H 2.059 0.007 1 442 41 41 ILE HG12 H 2.011 0.002 1 443 41 41 ILE HG13 H 1.273 0.004 1 444 41 41 ILE HG2 H 0.625 0.007 1 445 41 41 ILE HD1 H 0.812 0.010 1 446 41 41 ILE C C 178.412 0.019 1 447 41 41 ILE CA C 65.521 0.109 1 448 41 41 ILE CB C 38.676 0.105 1 449 41 41 ILE CG1 C 27.882 0.100 1 450 41 41 ILE CG2 C 18.678 0.100 1 451 41 41 ILE CD1 C 14.941 0.100 1 452 41 41 ILE N N 123.134 0.067 1 453 42 42 VAL H H 8.652 0.005 1 454 42 42 VAL HA H 3.514 0.008 1 455 42 42 VAL HB H 2.204 0.006 1 456 42 42 VAL HG1 H 1.178 0.003 1 457 42 42 VAL HG2 H 0.967 0.004 1 458 42 42 VAL C C 177.740 0.014 1 459 42 42 VAL CA C 66.357 0.059 1 460 42 42 VAL CB C 32.054 0.092 1 461 42 42 VAL CG1 C 23.797 0.100 1 462 42 42 VAL CG2 C 22.026 0.100 1 463 42 42 VAL N N 118.100 0.042 1 464 43 43 SER H H 8.044 0.004 1 465 43 43 SER HA H 4.284 0.004 1 466 43 43 SER HB2 H 3.944 0.011 1 467 43 43 SER HB3 H 3.944 0.011 1 468 43 43 SER C C 176.235 0.033 1 469 43 43 SER CA C 60.838 0.052 1 470 43 43 SER CB C 64.093 0.198 1 471 43 43 SER N N 111.310 0.057 1 472 44 44 THR H H 7.719 0.005 1 473 44 44 THR HA H 4.640 0.001 1 474 44 44 THR HB H 3.898 0.004 1 475 44 44 THR HG2 H 0.998 0.006 1 476 44 44 THR C C 176.014 0.024 1 477 44 44 THR CA C 63.020 0.096 1 478 44 44 THR CB C 71.299 0.129 1 479 44 44 THR CG2 C 21.132 0.100 1 480 44 44 THR N N 108.632 0.066 1 481 45 45 MET H H 7.970 0.006 1 482 45 45 MET HA H 4.545 0.001 1 483 45 45 MET HB2 H 2.390 0.010 1 484 45 45 MET HB3 H 2.216 0.015 1 485 45 45 MET HG2 H 2.477 0.010 1 486 45 45 MET HG3 H 2.420 0.010 1 487 45 45 MET C C 175.233 0.007 1 488 45 45 MET CA C 57.021 0.052 1 489 45 45 MET CB C 34.888 0.048 1 490 45 45 MET CG C 31.343 0.100 1 491 45 45 MET N N 118.604 0.051 1 492 46 46 ILE H H 7.224 0.006 1 493 46 46 ILE HA H 3.873 0.003 1 494 46 46 ILE HB H 1.698 0.004 1 495 46 46 ILE HG12 H 1.484 0.003 1 496 46 46 ILE HG13 H 0.279 0.003 1 497 46 46 ILE HG2 H 0.596 0.009 1 498 46 46 ILE HD1 H 0.625 0.001 1 499 46 46 ILE C C 175.718 0.002 1 500 46 46 ILE CA C 61.537 0.031 1 501 46 46 ILE CB C 37.186 0.092 1 502 46 46 ILE CG1 C 27.946 0.100 1 503 46 46 ILE CG2 C 18.651 0.100 1 504 46 46 ILE CD1 C 14.126 0.100 1 505 46 46 ILE N N 119.482 0.062 1 506 47 47 ASN H H 8.465 0.005 1 507 47 47 ASN HA H 4.367 0.008 1 508 47 47 ASN HB2 H 2.671 0.004 1 509 47 47 ASN HB3 H 2.671 0.004 1 510 47 47 ASN HD21 H 7.517 0.007 1 511 47 47 ASN HD22 H 6.801 0.001 1 512 47 47 ASN C C 174.669 0.100 1 513 47 47 ASN CA C 55.644 0.043 1 514 47 47 ASN CB C 39.349 0.082 1 515 47 47 ASN N N 125.831 0.060 1 516 47 47 ASN ND2 N 112.279 0.002 1 517 48 48 ASN H H 7.909 0.005 1 518 48 48 ASN HA H 5.086 0.008 1 519 48 48 ASN HB2 H 3.036 0.005 1 520 48 48 ASN HB3 H 2.611 0.008 1 521 48 48 ASN HD21 H 7.497 0.004 1 522 48 48 ASN HD22 H 7.002 0.001 1 523 48 48 ASN C C 174.160 0.100 1 524 48 48 ASN CA C 49.442 0.055 1 525 48 48 ASN CB C 39.106 0.006 1 526 48 48 ASN N N 117.704 0.038 1 527 48 48 ASN ND2 N 113.005 0.044 1 528 49 49 PRO HA H 4.262 0.008 1 529 49 49 PRO HB2 H 2.354 0.007 1 530 49 49 PRO HB3 H 1.932 0.010 1 531 49 49 PRO HG2 H 1.995 0.010 1 532 49 49 PRO HG3 H 1.995 0.010 1 533 49 49 PRO HD2 H 3.910 0.010 1 534 49 49 PRO HD3 H 3.875 0.010 1 535 49 49 PRO C C 179.059 0.003 1 536 49 49 PRO CA C 64.712 0.034 1 537 49 49 PRO CB C 32.138 0.054 1 538 49 49 PRO CG C 27.234 0.100 1 539 49 49 PRO CD C 51.165 0.100 1 540 50 50 ASN H H 8.195 0.005 1 541 50 50 ASN HA H 4.455 0.005 1 542 50 50 ASN HB2 H 2.759 0.007 1 543 50 50 ASN HB3 H 2.578 0.006 1 544 50 50 ASN HD21 H 7.675 0.010 1 545 50 50 ASN HD22 H 6.950 0.010 1 546 50 50 ASN C C 176.229 0.007 1 547 50 50 ASN CA C 55.265 0.104 1 548 50 50 ASN CB C 38.093 0.094 1 549 50 50 ASN N N 115.499 0.053 1 550 50 50 ASN ND2 N 113.585 0.026 1 551 51 51 ASP H H 8.118 0.004 1 552 51 51 ASP HA H 4.548 0.008 1 553 51 51 ASP HB2 H 2.729 0.002 1 554 51 51 ASP HB3 H 2.526 0.010 1 555 51 51 ASP C C 177.533 0.060 1 556 51 51 ASP CA C 55.367 0.052 1 557 51 51 ASP CB C 41.005 0.087 1 558 51 51 ASP N N 118.400 0.051 1 559 52 52 VAL H H 7.216 0.004 1 560 52 52 VAL HA H 3.475 0.004 1 561 52 52 VAL HB H 2.104 0.008 1 562 52 52 VAL HG1 H 1.083 0.001 1 563 52 52 VAL HG2 H 0.964 0.002 1 564 52 52 VAL C C 177.458 0.008 1 565 52 52 VAL CA C 67.422 0.048 1 566 52 52 VAL CB C 31.690 0.064 1 567 52 52 VAL CG1 C 23.516 0.100 1 568 52 52 VAL CG2 C 21.620 0.100 1 569 52 52 VAL N N 120.361 0.070 1 570 53 53 SER H H 7.701 0.007 1 571 53 53 SER HA H 4.680 0.010 1 572 53 53 SER HB2 H 3.986 0.012 1 573 53 53 SER HB3 H 3.904 0.008 1 574 53 53 SER C C 175.103 0.100 1 575 53 53 SER CA C 59.815 0.050 1 576 53 53 SER CB C 63.103 0.100 1 577 53 53 SER N N 111.026 0.045 1 578 54 54 ILE H H 7.501 0.006 1 579 54 54 ILE HA H 3.765 0.005 1 580 54 54 ILE HB H 2.065 0.004 1 581 54 54 ILE HG12 H 1.521 0.003 1 582 54 54 ILE HG13 H 1.172 0.005 1 583 54 54 ILE HG2 H 0.807 0.009 1 584 54 54 ILE HD1 H 0.788 0.001 1 585 54 54 ILE C C 174.518 0.017 1 586 54 54 ILE CA C 63.062 0.051 1 587 54 54 ILE CB C 37.043 0.093 1 588 54 54 ILE CG1 C 28.972 0.100 1 589 54 54 ILE CG2 C 17.618 0.100 1 590 54 54 ILE CD1 C 12.451 0.100 1 591 54 54 ILE N N 121.949 0.041 1 592 55 55 PHE H H 7.303 0.006 1 593 55 55 PHE HA H 4.664 0.003 1 594 55 55 PHE HB2 H 2.868 0.004 1 595 55 55 PHE HB3 H 2.774 0.006 1 596 55 55 PHE HD1 H 6.979 0.010 1 597 55 55 PHE HD2 H 6.979 0.010 1 598 55 55 PHE C C 174.031 0.002 1 599 55 55 PHE CA C 58.022 0.099 1 600 55 55 PHE CB C 43.507 0.061 1 601 55 55 PHE N N 118.624 0.055 1 602 56 56 ILE H H 8.149 0.006 1 603 56 56 ILE HA H 4.636 0.002 1 604 56 56 ILE HB H 1.666 0.006 1 605 56 56 ILE HG12 H 1.248 0.002 1 606 56 56 ILE HG13 H 1.248 0.002 1 607 56 56 ILE HG2 H 0.640 0.003 1 608 56 56 ILE HD1 H 0.388 0.004 1 609 56 56 ILE C C 175.721 0.002 1 610 56 56 ILE CA C 57.387 0.050 1 611 56 56 ILE CB C 40.270 0.123 1 612 56 56 ILE CG1 C 26.943 0.100 1 613 56 56 ILE N N 114.609 0.040 1 614 57 57 GLU H H 8.525 0.006 1 615 57 57 GLU HA H 4.360 0.004 1 616 57 57 GLU HB2 H 1.843 0.010 1 617 57 57 GLU HB3 H 1.799 0.010 1 618 57 57 GLU HG2 H 2.137 0.005 1 619 57 57 GLU HG3 H 2.030 0.007 1 620 57 57 GLU C C 175.283 0.008 1 621 57 57 GLU CA C 55.764 0.028 1 622 57 57 GLU CB C 33.720 0.006 1 623 57 57 GLU CG C 36.670 0.100 1 624 57 57 GLU N N 124.071 0.049 1 625 58 58 ASP H H 9.336 0.005 1 626 58 58 ASP HA H 4.128 0.003 1 627 58 58 ASP HB2 H 2.846 0.009 1 628 58 58 ASP HB3 H 2.640 0.005 1 629 58 58 ASP C C 174.630 0.029 1 630 58 58 ASP CA C 56.279 0.065 1 631 58 58 ASP CB C 39.072 0.039 1 632 58 58 ASP N N 128.116 0.059 1 633 59 59 ASP H H 8.358 0.004 1 634 59 59 ASP HA H 4.307 0.003 1 635 59 59 ASP HB2 H 2.821 0.007 1 636 59 59 ASP HB3 H 2.720 0.007 1 637 59 59 ASP C C 174.972 0.100 1 638 59 59 ASP CA C 55.207 0.082 1 639 59 59 ASP CB C 40.745 0.101 1 640 59 59 ASP N N 114.295 0.061 1 641 60 60 SER H H 7.727 0.005 1 642 60 60 SER HA H 4.604 0.008 1 643 60 60 SER HB2 H 3.881 0.009 1 644 60 60 SER HB3 H 3.740 0.008 1 645 60 60 SER C C 173.008 0.026 1 646 60 60 SER CA C 55.977 0.023 1 647 60 60 SER CB C 64.737 0.123 1 648 60 60 SER N N 113.433 0.053 1 649 61 61 ILE H H 8.095 0.009 1 650 61 61 ILE HA H 3.821 0.009 1 651 61 61 ILE HB H 1.798 0.006 1 652 61 61 ILE HG12 H 1.240 0.006 1 653 61 61 ILE HG13 H 1.146 0.007 1 654 61 61 ILE HG2 H 0.711 0.004 1 655 61 61 ILE HD1 H -0.036 0.010 1 656 61 61 ILE C C 177.481 0.010 1 657 61 61 ILE CA C 59.591 0.019 1 658 61 61 ILE CB C 36.082 0.059 1 659 61 61 ILE CG1 C 26.963 0.100 1 660 61 61 ILE CG2 C 18.230 0.100 1 661 61 61 ILE N N 121.433 0.048 1 662 62 62 ARG H H 8.185 0.007 1 663 62 62 ARG HA H 4.123 0.010 1 664 62 62 ARG HB2 H 1.598 0.003 1 665 62 62 ARG HB3 H 1.278 0.003 1 666 62 62 ARG HG2 H 1.699 0.001 1 667 62 62 ARG HG3 H 1.507 0.006 1 668 62 62 ARG HD2 H 3.123 0.010 1 669 62 62 ARG HD3 H 3.123 0.010 1 670 62 62 ARG C C 173.086 0.100 1 671 62 62 ARG CA C 55.333 0.100 1 672 62 62 ARG CB C 30.483 0.100 1 673 62 62 ARG N N 131.065 0.083 1 674 63 63 PRO HA H 4.403 0.002 1 675 63 63 PRO HB2 H 2.311 0.006 1 676 63 63 PRO HB3 H 1.811 0.005 1 677 63 63 PRO HG2 H 2.113 0.007 1 678 63 63 PRO HG3 H 2.015 0.007 1 679 63 63 PRO HD2 H 3.995 0.010 1 680 63 63 PRO HD3 H 3.557 0.010 1 681 63 63 PRO C C 177.107 0.006 1 682 63 63 PRO CA C 64.121 0.028 1 683 63 63 PRO CB C 31.677 0.117 1 684 63 63 PRO CG C 27.885 0.100 1 685 63 63 PRO CD C 51.598 0.100 1 686 64 64 GLY H H 8.707 0.005 1 687 64 64 GLY HA2 H 4.397 0.003 1 688 64 64 GLY HA3 H 3.500 0.002 1 689 64 64 GLY C C 174.684 0.013 1 690 64 64 GLY CA C 44.540 0.051 1 691 64 64 GLY N N 112.567 0.059 1 692 65 65 ILE H H 7.986 0.005 1 693 65 65 ILE HA H 4.803 0.005 1 694 65 65 ILE HB H 2.049 0.005 1 695 65 65 ILE HG12 H 1.718 0.015 1 696 65 65 ILE HG13 H 0.898 0.007 1 697 65 65 ILE HG2 H 0.771 0.016 1 698 65 65 ILE HD1 H 1.163 0.010 1 699 65 65 ILE C C 175.834 0.011 1 700 65 65 ILE CA C 60.784 0.015 1 701 65 65 ILE CB C 37.399 0.081 1 702 65 65 ILE CG1 C 28.476 0.100 1 703 65 65 ILE CG2 C 18.247 0.100 1 704 65 65 ILE CD1 C 14.738 0.100 1 705 65 65 ILE N N 122.931 0.060 1 706 66 66 ILE H H 9.016 0.006 1 707 66 66 ILE HA H 4.285 0.003 1 708 66 66 ILE HB H 1.714 0.006 1 709 66 66 ILE HG12 H 1.514 0.004 1 710 66 66 ILE HG13 H 1.195 0.007 1 711 66 66 ILE HG2 H 0.814 0.008 1 712 66 66 ILE HD1 H 0.800 0.002 1 713 66 66 ILE C C 176.093 0.042 1 714 66 66 ILE CA C 60.232 0.115 1 715 66 66 ILE CB C 39.383 0.085 1 716 66 66 ILE CG1 C 27.292 0.181 1 717 66 66 ILE CG2 C 17.529 0.100 1 718 66 66 ILE CD1 C 12.848 0.100 1 719 66 66 ILE N N 130.976 0.070 1 720 67 67 THR H H 8.329 0.008 1 721 67 67 THR HA H 4.708 0.008 1 722 67 67 THR HB H 1.843 0.005 1 723 67 67 THR HG2 H -0.131 0.002 1 724 67 67 THR C C 173.641 0.031 1 725 67 67 THR CA C 62.619 0.065 1 726 67 67 THR CB C 68.083 0.010 1 727 67 67 THR CG2 C 21.298 0.100 1 728 67 67 THR N N 128.996 0.089 1 729 68 68 LEU H H 8.671 0.006 1 730 68 68 LEU HA H 4.890 0.011 1 731 68 68 LEU HB2 H 1.707 0.009 1 732 68 68 LEU HB3 H 0.708 0.012 1 733 68 68 LEU HG H 1.381 0.010 1 734 68 68 LEU HD1 H 1.389 0.010 1 735 68 68 LEU HD2 H 0.580 0.008 1 736 68 68 LEU C C 175.645 0.004 1 737 68 68 LEU CA C 52.295 0.134 1 738 68 68 LEU CB C 44.878 0.074 1 739 68 68 LEU CD1 C 26.006 0.100 1 740 68 68 LEU CD2 C 22.565 0.100 1 741 68 68 LEU N N 125.731 0.051 1 742 69 69 ILE H H 8.963 0.007 1 743 69 69 ILE HA H 4.202 0.002 1 744 69 69 ILE HB H 1.159 0.006 1 745 69 69 ILE HG12 H 1.306 0.001 1 746 69 69 ILE HG13 H 0.120 0.003 1 747 69 69 ILE HG2 H 0.047 0.005 1 748 69 69 ILE HD1 H 0.651 0.008 1 749 69 69 ILE C C 176.267 0.017 1 750 69 69 ILE CA C 59.882 0.053 1 751 69 69 ILE CB C 39.689 0.113 1 752 69 69 ILE CG1 C 26.803 0.100 1 753 69 69 ILE CD1 C 15.403 0.100 1 754 69 69 ILE N N 120.419 0.057 1 755 70 70 ASN H H 9.781 0.011 1 756 70 70 ASN HA H 4.224 0.004 1 757 70 70 ASN HB2 H 2.834 0.001 1 758 70 70 ASN HB3 H 2.740 0.001 1 759 70 70 ASN HD21 H 7.669 0.002 1 760 70 70 ASN HD22 H 7.394 0.008 1 761 70 70 ASN C C 175.291 0.004 1 762 70 70 ASN CA C 55.177 0.043 1 763 70 70 ASN CB C 37.341 0.246 1 764 70 70 ASN N N 128.517 0.078 1 765 70 70 ASN ND2 N 117.059 0.220 1 766 71 71 ASP H H 8.765 0.006 1 767 71 71 ASP HA H 4.099 0.004 1 768 71 71 ASP HB2 H 2.889 0.013 1 769 71 71 ASP HB3 H 2.763 0.005 1 770 71 71 ASP C C 174.560 0.006 1 771 71 71 ASP CA C 57.006 0.038 1 772 71 71 ASP CB C 40.642 0.084 1 773 71 71 ASP N N 109.994 0.061 1 774 72 72 THR H H 7.811 0.005 1 775 72 72 THR HA H 4.405 0.003 1 776 72 72 THR HB H 4.042 0.005 1 777 72 72 THR HG2 H 1.324 0.008 1 778 72 72 THR C C 173.103 0.027 1 779 72 72 THR CA C 61.872 0.075 1 780 72 72 THR CB C 70.760 0.101 1 781 72 72 THR N N 117.287 0.051 1 782 73 73 ASP H H 8.796 0.005 1 783 73 73 ASP HA H 4.452 0.010 1 784 73 73 ASP HB2 H 2.835 0.005 1 785 73 73 ASP HB3 H 2.699 0.004 1 786 73 73 ASP C C 179.037 0.004 1 787 73 73 ASP CA C 55.865 0.073 1 788 73 73 ASP CB C 41.891 0.059 1 789 73 73 ASP N N 128.132 0.061 1 790 74 74 TRP H H 8.648 0.010 1 791 74 74 TRP HA H 4.207 0.003 1 792 74 74 TRP HB2 H 3.452 0.007 1 793 74 74 TRP HB3 H 2.759 0.004 1 794 74 74 TRP HE1 H 10.426 0.001 1 795 74 74 TRP C C 177.752 0.015 1 796 74 74 TRP CA C 59.465 0.030 1 797 74 74 TRP CB C 27.713 0.038 1 798 74 74 TRP N N 126.339 0.059 1 799 74 74 TRP NE1 N 131.161 0.062 1 800 75 75 GLU H H 9.349 0.007 1 801 75 75 GLU HA H 3.760 0.008 1 802 75 75 GLU HB2 H 2.014 0.001 1 803 75 75 GLU HB3 H 2.014 0.001 1 804 75 75 GLU HG2 H 2.437 0.001 1 805 75 75 GLU HG3 H 2.135 0.007 1 806 75 75 GLU C C 179.334 0.100 1 807 75 75 GLU CA C 59.537 0.023 1 808 75 75 GLU CB C 29.275 0.047 1 809 75 75 GLU CG C 36.942 0.100 1 810 75 75 GLU N N 126.101 0.058 1 811 76 76 LEU H H 7.949 0.006 1 812 76 76 LEU HA H 4.241 0.012 1 813 76 76 LEU HB2 H 1.919 0.005 1 814 76 76 LEU HB3 H 1.681 0.006 1 815 76 76 LEU HG H 1.489 0.324 1 816 76 76 LEU HD1 H 1.010 0.005 1 817 76 76 LEU HD2 H 0.885 0.002 1 818 76 76 LEU C C 178.042 0.013 1 819 76 76 LEU CA C 55.953 0.148 1 820 76 76 LEU CB C 41.550 0.081 1 821 76 76 LEU CG C 27.664 0.100 1 822 76 76 LEU CD1 C 25.468 0.100 1 823 76 76 LEU CD2 C 22.826 0.100 1 824 76 76 LEU N N 118.385 0.060 1 825 77 77 GLU H H 7.098 0.007 1 826 77 77 GLU HA H 4.912 0.010 1 827 77 77 GLU HB2 H 2.615 0.007 1 828 77 77 GLU HB3 H 1.357 0.012 1 829 77 77 GLU HG2 H 1.978 0.006 1 830 77 77 GLU HG3 H 1.888 0.010 1 831 77 77 GLU C C 176.188 0.016 1 832 77 77 GLU CA C 54.669 0.144 1 833 77 77 GLU CB C 31.535 0.047 1 834 77 77 GLU CG C 33.360 0.100 1 835 77 77 GLU N N 115.273 0.057 1 836 78 78 GLY H H 7.296 0.005 1 837 78 78 GLY HA2 H 4.200 0.002 1 838 78 78 GLY HA3 H 3.581 0.004 1 839 78 78 GLY C C 174.327 0.033 1 840 78 78 GLY CA C 45.218 0.012 1 841 78 78 GLY N N 105.724 0.070 1 842 79 79 GLU H H 8.233 0.005 1 843 79 79 GLU HA H 2.477 0.006 1 844 79 79 GLU HB2 H 1.376 0.003 1 845 79 79 GLU HB3 H 0.723 0.005 1 846 79 79 GLU HG2 H 1.306 0.012 1 847 79 79 GLU HG3 H -0.067 0.002 1 848 79 79 GLU C C 175.857 0.023 1 849 79 79 GLU CA C 57.948 0.161 1 850 79 79 GLU CB C 27.404 0.010 1 851 79 79 GLU CG C 35.213 0.100 1 852 79 79 GLU N N 120.411 0.057 1 853 80 80 LYS H H 7.987 0.007 1 854 80 80 LYS HA H 3.887 0.006 1 855 80 80 LYS HB2 H 1.830 0.009 1 856 80 80 LYS HB3 H 1.830 0.009 1 857 80 80 LYS HG2 H 1.348 0.007 1 858 80 80 LYS HG3 H 1.348 0.007 1 859 80 80 LYS HD2 H 1.880 0.003 1 860 80 80 LYS HD3 H 1.880 0.003 1 861 80 80 LYS HE2 H 3.128 0.010 1 862 80 80 LYS HE3 H 3.048 0.010 1 863 80 80 LYS C C 176.551 0.020 1 864 80 80 LYS CA C 59.736 0.060 1 865 80 80 LYS CB C 32.629 0.030 1 866 80 80 LYS CG C 27.102 0.100 1 867 80 80 LYS CD C 29.675 0.032 1 868 80 80 LYS CE C 41.624 0.100 1 869 80 80 LYS N N 119.832 0.050 1 870 81 81 ASP H H 7.865 0.007 1 871 81 81 ASP HA H 4.599 0.002 1 872 81 81 ASP HB2 H 2.780 0.007 1 873 81 81 ASP HB3 H 2.613 0.007 1 874 81 81 ASP C C 176.346 0.059 1 875 81 81 ASP CA C 54.738 0.024 1 876 81 81 ASP CB C 41.361 0.027 1 877 81 81 ASP N N 115.377 0.054 1 878 82 82 TYR H H 7.321 0.005 1 879 82 82 TYR HA H 4.061 0.002 1 880 82 82 TYR HB2 H 3.085 0.008 1 881 82 82 TYR HB3 H 2.754 0.004 1 882 82 82 TYR HD1 H 7.066 0.007 1 883 82 82 TYR HD2 H 7.066 0.007 1 884 82 82 TYR HE1 H 6.829 0.001 1 885 82 82 TYR HE2 H 6.829 0.001 1 886 82 82 TYR C C 174.031 0.008 1 887 82 82 TYR CA C 60.222 0.091 1 888 82 82 TYR CB C 37.093 0.050 1 889 82 82 TYR N N 122.509 0.073 1 890 83 83 ILE H H 7.192 0.008 1 891 83 83 ILE HA H 3.765 0.006 1 892 83 83 ILE HB H 1.320 0.008 1 893 83 83 ILE HG12 H 1.728 0.010 1 894 83 83 ILE HG13 H 0.628 0.010 1 895 83 83 ILE HG2 H 0.752 0.005 1 896 83 83 ILE HD1 H 0.796 0.002 1 897 83 83 ILE C C 174.031 0.004 1 898 83 83 ILE CA C 61.516 0.007 1 899 83 83 ILE CB C 38.294 0.159 1 900 83 83 ILE CG1 C 28.430 0.100 1 901 83 83 ILE N N 129.107 0.063 1 902 84 84 LEU H H 8.543 0.006 1 903 84 84 LEU HA H 4.168 0.004 1 904 84 84 LEU HB2 H 1.641 0.004 1 905 84 84 LEU HB3 H 1.090 0.015 1 906 84 84 LEU HG H 0.776 0.010 1 907 84 84 LEU HD1 H 1.732 0.010 1 908 84 84 LEU HD2 H 1.084 0.010 1 909 84 84 LEU C C 176.038 0.029 1 910 84 84 LEU CA C 55.328 0.007 1 911 84 84 LEU CB C 43.754 0.013 1 912 84 84 LEU CG C 27.318 0.100 1 913 84 84 LEU CD1 C 24.451 0.100 1 914 84 84 LEU CD2 C 24.451 0.100 1 915 84 84 LEU N N 124.511 0.081 1 916 85 85 GLU H H 8.586 0.008 1 917 85 85 GLU HA H 4.445 0.002 1 918 85 85 GLU HB2 H 1.951 0.010 1 919 85 85 GLU HB3 H 1.880 0.010 1 920 85 85 GLU HG2 H 2.322 0.004 1 921 85 85 GLU HG3 H 2.171 0.004 1 922 85 85 GLU C C 175.350 0.022 1 923 85 85 GLU CA C 53.755 0.028 1 924 85 85 GLU CB C 32.322 0.100 1 925 85 85 GLU CG C 36.213 0.100 1 926 85 85 GLU N N 120.376 0.094 1 927 86 86 ASP H H 8.610 0.006 1 928 86 86 ASP HA H 4.554 0.006 1 929 86 86 ASP HB2 H 2.634 0.002 1 930 86 86 ASP HB3 H 2.634 0.002 1 931 86 86 ASP C C 178.295 0.032 1 932 86 86 ASP CA C 56.242 0.108 1 933 86 86 ASP CB C 41.892 0.024 1 934 86 86 ASP N N 120.743 0.055 1 935 87 87 GLY H H 9.173 0.005 1 936 87 87 GLY HA2 H 4.315 0.004 1 937 87 87 GLY HA3 H 3.595 0.005 1 938 87 87 GLY C C 174.781 0.020 1 939 87 87 GLY CA C 44.939 0.055 1 940 87 87 GLY N N 113.593 0.067 1 941 88 88 ASP H H 8.175 0.004 1 942 88 88 ASP HA H 4.791 0.004 1 943 88 88 ASP HB2 H 2.883 0.014 1 944 88 88 ASP HB3 H 2.327 0.003 1 945 88 88 ASP C C 174.626 0.010 1 946 88 88 ASP CA C 55.887 0.428 1 947 88 88 ASP CB C 42.207 0.020 1 948 88 88 ASP N N 122.558 0.053 1 949 89 89 ILE H H 8.116 0.006 1 950 89 89 ILE HA H 4.934 0.012 1 951 89 89 ILE HB H 1.634 0.005 1 952 89 89 ILE HG12 H 1.737 0.010 1 953 89 89 ILE HG13 H 0.806 0.010 1 954 89 89 ILE HG2 H 0.621 0.009 1 955 89 89 ILE HD1 H 0.832 0.010 1 956 89 89 ILE C C 175.163 0.009 1 957 89 89 ILE CA C 59.895 0.010 1 958 89 89 ILE CB C 40.125 0.066 1 959 89 89 ILE CG1 C 27.634 0.100 1 960 89 89 ILE CG2 C 17.168 0.100 1 961 89 89 ILE CD1 C 14.165 0.100 1 962 89 89 ILE N N 118.178 0.055 1 963 90 90 ILE H H 9.001 0.006 1 964 90 90 ILE HA H 4.846 0.003 1 965 90 90 ILE HB H 1.638 0.003 1 966 90 90 ILE HG12 H 1.140 0.005 1 967 90 90 ILE HG13 H 1.140 0.005 1 968 90 90 ILE HG2 H 0.180 0.002 1 969 90 90 ILE HD1 H 0.723 0.010 1 970 90 90 ILE C C 173.964 0.002 1 971 90 90 ILE CA C 58.676 0.111 1 972 90 90 ILE CB C 38.939 0.155 1 973 90 90 ILE CG1 C 29.335 0.100 1 974 90 90 ILE CD1 C 14.293 0.100 1 975 90 90 ILE N N 131.063 0.083 1 976 91 91 SER H H 8.801 0.006 1 977 91 91 SER HA H 5.171 0.005 1 978 91 91 SER HB2 H 3.553 0.010 1 979 91 91 SER HB3 H 3.490 0.010 1 980 91 91 SER C C 172.053 0.011 1 981 91 91 SER CA C 55.143 0.088 1 982 91 91 SER CB C 65.791 0.163 1 983 91 91 SER N N 119.771 0.063 1 984 92 92 PHE H H 8.797 0.006 1 985 92 92 PHE HA H 5.287 0.006 1 986 92 92 PHE HB2 H 3.137 0.005 1 987 92 92 PHE HB3 H 2.825 0.005 1 988 92 92 PHE HD1 H 6.975 0.003 1 989 92 92 PHE HD2 H 6.975 0.003 1 990 92 92 PHE C C 174.770 0.010 1 991 92 92 PHE CA C 55.854 0.069 1 992 92 92 PHE CB C 42.144 0.048 1 993 92 92 PHE N N 122.061 0.070 1 994 93 93 THR H H 9.227 0.006 1 995 93 93 THR HA H 4.622 0.003 1 996 93 93 THR HB H 3.902 0.005 1 997 93 93 THR HG2 H 1.010 0.006 1 998 93 93 THR C C 174.473 0.004 1 999 93 93 THR CA C 61.330 0.057 1 1000 93 93 THR CB C 70.653 0.051 1 1001 93 93 THR CG2 C 20.751 0.100 1 1002 93 93 THR N N 119.098 0.048 1 1003 94 94 SER H H 7.947 0.010 1 1004 94 94 SER HA H 4.744 0.006 1 1005 94 94 SER HB2 H 3.970 0.010 1 1006 94 94 SER HB3 H 3.903 0.010 1 1007 94 94 SER C C 174.809 0.100 1 1008 94 94 SER CA C 58.273 0.083 1 1009 94 94 SER CB C 63.656 0.105 1 1010 94 94 SER N N 120.173 0.050 1 1011 95 95 THR H H 8.106 0.006 1 1012 95 95 THR HA H 4.589 0.008 1 1013 95 95 THR HB H 4.382 0.001 1 1014 95 95 THR HG2 H 1.209 0.008 1 1015 95 95 THR C C 174.648 0.013 1 1016 95 95 THR CA C 61.787 0.071 1 1017 95 95 THR CB C 70.100 0.109 1 1018 95 95 THR N N 116.723 0.078 1 1019 96 96 LEU H H 8.240 0.011 1 1020 96 96 LEU HA H 4.318 0.005 1 1021 96 96 LEU HB2 H 1.496 0.011 1 1022 96 96 LEU HB3 H 1.496 0.011 1 1023 96 96 LEU HD1 H 0.855 0.010 1 1024 96 96 LEU HD2 H 0.855 0.010 1 1025 96 96 LEU C C 177.300 0.104 1 1026 96 96 LEU CA C 55.379 0.036 1 1027 96 96 LEU CB C 42.308 0.020 1 1028 96 96 LEU CG C 27.070 0.100 1 1029 96 96 LEU CD1 C 25.030 0.100 1 1030 96 96 LEU CD2 C 23.506 0.100 1 1031 96 96 LEU N N 123.204 0.053 1 1032 97 97 HIS H H 8.417 0.006 1 1033 97 97 HIS HA H 4.628 0.017 1 1034 97 97 HIS HB2 H 3.236 0.012 1 1035 97 97 HIS HB3 H 3.088 0.007 1 1036 97 97 HIS C C 175.741 0.027 1 1037 97 97 HIS CA C 56.359 0.048 1 1038 97 97 HIS CB C 30.432 0.076 1 1039 97 97 HIS N N 120.254 0.107 1 1040 98 98 GLY H H 8.362 0.006 1 1041 98 98 GLY HA2 H 3.927 0.004 1 1042 98 98 GLY HA3 H 3.927 0.004 1 1043 98 98 GLY CA C 45.570 0.031 1 1044 98 98 GLY N N 110.139 0.087 1 1045 99 99 GLY H H 8.351 0.008 1 1046 99 99 GLY C C 174.241 0.217 1 1047 99 99 GLY CA C 45.304 0.100 1 1048 99 99 GLY N N 109.312 0.469 1 stop_ save_