data_18693 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments of mouse peptide ESP4 ; _BMRB_accession_number 18693 _BMRB_flat_file_name bmr18693.str _Entry_type original _Submission_date 2012-08-31 _Accession_date 2012-08-31 _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 Taniguchi Masahiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 551 "13C chemical shifts" 410 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-13 update BMRB 'update entry citation' 2013-02-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain H, 15N and 13C assignments of mouse peptide ESP4.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23179060 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Taniguchi Masahiro . . 2 Yoshinaga Sosuke . . 3 Haga-Yamanaka Sachiko . . 4 Touhara Kazushige . . 5 Terasawa Hiroaki . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7 _Page_last 9 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Exocrine gland-secreting peptide 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Exocrine gland-secreting peptide 4' $ESP4 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_ESP4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ESP4 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSGRVLTQTGKETTMSADHK TNHKADLEKNDSQGERNTQE AFEMILCAFNQEKMLLKDQA NSGQHELKLSKFFTALSKCG AQNYQVDTVNYRIIPHIYPL HSPK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 ARG 5 VAL 6 LEU 7 THR 8 GLN 9 THR 10 GLY 11 LYS 12 GLU 13 THR 14 THR 15 MET 16 SER 17 ALA 18 ASP 19 HIS 20 LYS 21 THR 22 ASN 23 HIS 24 LYS 25 ALA 26 ASP 27 LEU 28 GLU 29 LYS 30 ASN 31 ASP 32 SER 33 GLN 34 GLY 35 GLU 36 ARG 37 ASN 38 THR 39 GLN 40 GLU 41 ALA 42 PHE 43 GLU 44 MET 45 ILE 46 LEU 47 CYS 48 ALA 49 PHE 50 ASN 51 GLN 52 GLU 53 LYS 54 MET 55 LEU 56 LEU 57 LYS 58 ASP 59 GLN 60 ALA 61 ASN 62 SER 63 GLY 64 GLN 65 HIS 66 GLU 67 LEU 68 LYS 69 LEU 70 SER 71 LYS 72 PHE 73 PHE 74 THR 75 ALA 76 LEU 77 SER 78 LYS 79 CYS 80 GLY 81 ALA 82 GLN 83 ASN 84 TYR 85 GLN 86 VAL 87 ASP 88 THR 89 VAL 90 ASN 91 TYR 92 ARG 93 ILE 94 ILE 95 PRO 96 HIS 97 ILE 98 TYR 99 PRO 100 LEU 101 HIS 102 SER 103 PRO 104 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-18 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 DBJ BAF92721 "exocrine gland-secreting peptide 4 [Mus musculus]" 98.08 117 100.00 100.00 4.84e-70 REF NP_001171054 "exocrine gland-secreting peptide 4 precursor [Mus musculus]" 98.08 117 100.00 100.00 4.84e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $ESP4 'House Mouse' 10090 Eukaryota Metazoa Mus musculus BALB/C 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 $ESP4 'recombinant technology' . Escherichia coli . pET28A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100uM [U-13C; U-15N] ESP4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ESP4 100 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100uM [U-15N] ESP4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ESP4 100 uM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '100uM [U-13C; U-15N] ESP4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ESP4 100 uM '[U-100% 13C; U-100% 15N]' D2O 100 % '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 collection 'peak picking' processing stop_ _Details . save_ save_OLIVIA _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'Yokochi, Sekiguchi and Inagaki' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 308.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Exocrine gland-secreting peptide 4' _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 GLY HA2 H 3.944 0.002 2 2 1 1 GLY HA3 H 3.944 0.002 2 3 1 1 GLY C C 169.941 0.000 1 4 1 1 GLY CA C 43.129 0.030 1 5 2 2 SER H H 8.656 0.004 1 6 2 2 SER HA H 4.549 0.015 1 7 2 2 SER HB2 H 3.926 0.000 2 8 2 2 SER HB3 H 3.926 0.000 2 9 2 2 SER C C 174.487 0.053 1 10 2 2 SER CA C 57.946 0.088 1 11 2 2 SER CB C 63.687 0.044 1 12 2 2 SER N N 115.998 0.053 1 13 3 3 GLY H H 8.485 0.004 1 14 3 3 GLY HA2 H 4.009 0.001 2 15 3 3 GLY HA3 H 4.009 0.001 2 16 3 3 GLY C C 173.375 0.057 1 17 3 3 GLY CA C 44.879 0.035 1 18 3 3 GLY N N 111.214 0.057 1 19 4 4 ARG H H 8.170 0.003 1 20 4 4 ARG HA H 4.395 0.001 1 21 4 4 ARG HB2 H 1.828 0.000 1 22 4 4 ARG HB3 H 1.758 0.001 1 23 4 4 ARG HG2 H 1.627 0.000 2 24 4 4 ARG HG3 H 1.627 0.000 2 25 4 4 ARG HD2 H 3.219 0.000 2 26 4 4 ARG HD3 H 3.219 0.000 2 27 4 4 ARG C C 175.726 0.000 1 28 4 4 ARG CA C 55.671 0.033 1 29 4 4 ARG CB C 30.686 0.067 1 30 4 4 ARG CG C 26.685 0.000 1 31 4 4 ARG CD C 43.048 0.000 1 32 4 4 ARG N N 121.234 0.000 1 33 5 5 VAL H H 8.222 0.003 1 34 5 5 VAL HA H 4.104 0.024 1 35 5 5 VAL HB H 2.064 0.000 1 36 5 5 VAL HG1 H 0.941 0.000 1 37 5 5 VAL HG2 H 0.925 0.000 1 38 5 5 VAL C C 175.669 0.000 1 39 5 5 VAL CA C 61.924 0.004 1 40 5 5 VAL CB C 32.405 0.000 1 41 5 5 VAL CG1 C 20.279 0.000 1 42 5 5 VAL CG2 C 20.860 0.000 1 43 5 5 VAL N N 122.912 0.000 1 44 6 6 LEU H H 8.413 0.005 1 45 6 6 LEU HA H 4.487 0.001 1 46 6 6 LEU HB2 H 1.651 0.002 2 47 6 6 LEU HB3 H 1.651 0.002 2 48 6 6 LEU HG H 1.521 0.000 1 49 6 6 LEU HD1 H 0.935 0.017 1 50 6 6 LEU HD2 H 0.882 0.000 1 51 6 6 LEU C C 176.936 0.004 1 52 6 6 LEU CA C 54.637 0.069 1 53 6 6 LEU CB C 42.054 0.017 1 54 6 6 LEU CG C 26.644 0.000 1 55 6 6 LEU CD1 C 24.534 0.012 1 56 6 6 LEU CD2 C 23.140 0.000 1 57 6 6 LEU N N 127.302 0.004 1 58 7 7 THR H H 8.047 0.004 1 59 7 7 THR HA H 4.360 0.001 1 60 7 7 THR HB H 4.199 0.026 1 61 7 7 THR HG2 H 1.222 0.000 1 62 7 7 THR C C 173.982 0.025 1 63 7 7 THR CA C 61.417 0.060 1 64 7 7 THR CB C 69.470 0.041 1 65 7 7 THR CG2 C 21.329 0.000 1 66 7 7 THR N N 115.561 0.025 1 67 8 8 GLN H H 8.423 0.005 1 68 8 8 GLN HA H 4.491 0.001 1 69 8 8 GLN HB2 H 2.167 0.000 1 70 8 8 GLN HB3 H 2.030 0.000 1 71 8 8 GLN HG2 H 2.400 0.000 2 72 8 8 GLN HG3 H 2.400 0.000 2 73 8 8 GLN C C 175.701 0.008 1 74 8 8 GLN CA C 55.429 0.000 1 75 8 8 GLN CB C 29.165 0.050 1 76 8 8 GLN CG C 33.482 0.000 1 77 8 8 GLN N N 123.159 0.008 1 78 9 9 THR H H 8.244 0.007 1 79 9 9 THR HA H 4.376 0.002 1 80 9 9 THR HB H 4.273 0.001 1 81 9 9 THR HG2 H 1.243 0.000 1 82 9 9 THR C C 174.830 0.009 1 83 9 9 THR CA C 61.734 0.152 1 84 9 9 THR CB C 69.470 0.035 1 85 9 9 THR CG2 C 21.233 0.000 1 86 9 9 THR N N 115.590 0.009 1 87 10 10 GLY H H 8.437 0.004 1 88 10 10 GLY HA2 H 4.024 0.001 2 89 10 10 GLY HA3 H 4.024 0.001 2 90 10 10 GLY C C 173.705 0.025 1 91 10 10 GLY CA C 45.062 0.031 1 92 10 10 GLY N N 111.608 0.025 1 93 11 11 LYS H H 8.133 0.003 1 94 11 11 LYS HA H 4.378 0.000 1 95 11 11 LYS HB2 H 1.873 0.006 1 96 11 11 LYS HB3 H 1.762 0.004 1 97 11 11 LYS HG2 H 1.436 0.000 2 98 11 11 LYS HG3 H 1.436 0.000 2 99 11 11 LYS HD2 H 1.697 0.000 2 100 11 11 LYS HD3 H 1.697 0.000 2 101 11 11 LYS HE2 H 3.022 0.000 2 102 11 11 LYS HE3 H 3.022 0.000 2 103 11 11 LYS C C 176.291 0.001 1 104 11 11 LYS CA C 55.910 0.037 1 105 11 11 LYS CB C 32.851 0.106 1 106 11 11 LYS CG C 24.366 0.000 1 107 11 11 LYS CD C 28.678 0.000 1 108 11 11 LYS CE C 41.801 0.000 1 109 11 11 LYS N N 120.971 0.001 1 110 12 12 GLU H H 8.480 0.007 1 111 12 12 GLU HA H 4.440 0.005 1 112 12 12 GLU HB2 H 2.143 0.000 1 113 12 12 GLU HB3 H 2.031 0.000 1 114 12 12 GLU HG2 H 2.413 0.000 2 115 12 12 GLU HG3 H 2.413 0.000 2 116 12 12 GLU C C 176.209 0.027 1 117 12 12 GLU CA C 55.754 0.000 1 118 12 12 GLU CB C 29.056 0.000 1 119 12 12 GLU CG C 34.234 0.000 1 120 12 12 GLU N N 121.948 0.027 1 121 13 13 THR H H 8.239 0.004 1 122 13 13 THR HA H 4.434 0.004 1 123 13 13 THR HB H 4.279 0.004 1 124 13 13 THR HG2 H 1.240 0.000 1 125 13 13 THR C C 174.388 0.032 1 126 13 13 THR CA C 61.647 0.074 1 127 13 13 THR CB C 69.396 0.035 1 128 13 13 THR CG2 C 21.234 0.000 1 129 13 13 THR N N 115.697 0.032 1 130 14 14 THR H H 8.119 0.005 1 131 14 14 THR HA H 4.375 0.003 1 132 14 14 THR HB H 4.252 0.003 1 133 14 14 THR HG2 H 1.238 0.000 1 134 14 14 THR C C 174.149 0.033 1 135 14 14 THR CA C 61.731 0.059 1 136 14 14 THR CB C 69.348 0.069 1 137 14 14 THR CG2 C 21.329 0.000 1 138 14 14 THR N N 116.686 0.033 1 139 15 15 MET H H 8.344 0.004 1 140 15 15 MET HA H 4.535 0.015 1 141 15 15 MET HB2 H 2.120 0.001 1 142 15 15 MET HB3 H 2.039 0.004 1 143 15 15 MET HG2 H 2.660 0.000 1 144 15 15 MET HG3 H 2.588 0.000 1 145 15 15 MET HE H 2.092 0.000 1 146 15 15 MET C C 175.839 0.007 1 147 15 15 MET CA C 55.228 0.135 1 148 15 15 MET CB C 32.620 0.072 1 149 15 15 MET CG C 31.745 0.000 1 150 15 15 MET CE C 16.639 0.000 1 151 15 15 MET N N 123.132 0.007 1 152 16 16 SER H H 8.266 0.004 1 153 16 16 SER HA H 4.438 0.001 1 154 16 16 SER HB2 H 3.914 0.000 1 155 16 16 SER HB3 H 3.886 0.000 1 156 16 16 SER C C 174.109 0.008 1 157 16 16 SER CA C 58.088 0.110 1 158 16 16 SER CB C 63.469 0.037 1 159 16 16 SER N N 117.534 0.008 1 160 17 17 ALA H H 8.328 0.003 1 161 17 17 ALA HA H 4.331 0.001 1 162 17 17 ALA HB H 1.371 0.020 1 163 17 17 ALA C C 176.974 0.010 1 164 17 17 ALA CA C 52.320 0.077 1 165 17 17 ALA CB C 18.816 0.035 1 166 17 17 ALA N N 126.279 0.010 1 167 18 18 ASP H H 8.158 0.004 1 168 18 18 ASP HA H 4.538 0.020 1 169 18 18 ASP HB2 H 2.698 0.000 2 170 18 18 ASP HB3 H 2.698 0.000 2 171 18 18 ASP C C 175.635 0.013 1 172 18 18 ASP CA C 53.621 0.021 1 173 18 18 ASP CB C 40.213 0.013 1 174 18 18 ASP N N 118.708 0.013 1 175 19 19 HIS H H 8.340 0.006 1 176 19 19 HIS HA H 4.703 0.017 1 177 19 19 HIS HB2 H 3.370 0.006 1 178 19 19 HIS HB3 H 3.210 0.004 1 179 19 19 HIS C C 174.034 0.033 1 180 19 19 HIS CA C 54.939 0.096 1 181 19 19 HIS CB C 28.270 0.000 1 182 19 19 HIS N N 119.092 0.033 1 183 20 20 LYS H H 8.309 0.004 1 184 20 20 LYS HA H 4.395 0.001 1 185 20 20 LYS HB2 H 1.862 0.000 1 186 20 20 LYS HB3 H 1.822 0.000 1 187 20 20 LYS HG2 H 1.444 0.000 2 188 20 20 LYS HG3 H 1.444 0.000 2 189 20 20 LYS HD2 H 1.710 0.000 2 190 20 20 LYS HD3 H 1.710 0.000 2 191 20 20 LYS HE2 H 3.031 0.000 2 192 20 20 LYS HE3 H 3.031 0.000 2 193 20 20 LYS C C 176.419 0.019 1 194 20 20 LYS CA C 56.329 0.036 1 195 20 20 LYS CB C 32.699 0.048 1 196 20 20 LYS CG C 24.547 0.000 1 197 20 20 LYS CD C 28.806 0.000 1 198 20 20 LYS CE C 41.906 0.000 1 199 20 20 LYS N N 122.208 0.019 1 200 21 21 THR H H 8.141 0.005 1 201 21 21 THR HA H 4.340 0.000 1 202 21 21 THR HB H 4.157 0.025 1 203 21 21 THR HG2 H 1.147 0.025 1 204 21 21 THR C C 173.666 0.007 1 205 21 21 THR CA C 61.496 0.107 1 206 21 21 THR CB C 69.417 0.030 1 207 21 21 THR CG2 C 21.088 0.074 1 208 21 21 THR N N 115.129 0.007 1 209 22 22 ASN H H 8.379 0.005 1 210 22 22 ASN HA H 4.710 0.021 1 211 22 22 ASN HB2 H 2.809 0.000 2 212 22 22 ASN HB3 H 2.809 0.000 2 213 22 22 ASN C C 174.535 0.011 1 214 22 22 ASN CA C 52.660 0.035 1 215 22 22 ASN CB C 38.563 0.021 1 216 22 22 ASN N N 121.460 0.011 1 217 23 23 HIS H H 8.467 0.005 1 218 23 23 HIS HA H 4.697 0.018 1 219 23 23 HIS HB2 H 3.318 0.006 1 220 23 23 HIS HB3 H 3.179 0.001 1 221 23 23 HIS C C 173.898 0.040 1 222 23 23 HIS CA C 55.059 0.017 1 223 23 23 HIS CB C 28.672 0.030 1 224 23 23 HIS N N 119.757 0.040 1 225 24 24 LYS H H 8.320 0.005 1 226 24 24 LYS HA H 4.280 0.001 1 227 24 24 LYS HB2 H 1.846 0.000 1 228 24 24 LYS HB3 H 1.782 0.000 1 229 24 24 LYS HG2 H 1.443 0.000 2 230 24 24 LYS HG3 H 1.443 0.000 2 231 24 24 LYS HD2 H 1.713 0.000 2 232 24 24 LYS HD3 H 1.713 0.000 2 233 24 24 LYS HE2 H 3.031 0.000 2 234 24 24 LYS HE3 H 3.031 0.000 2 235 24 24 LYS C C 175.872 0.000 1 236 24 24 LYS CA C 56.357 0.025 1 237 24 24 LYS CB C 32.726 0.078 1 238 24 24 LYS CG C 24.385 0.000 1 239 24 24 LYS CD C 28.836 0.000 1 240 24 24 LYS CE C 41.843 0.000 1 241 24 24 LYS N N 123.497 0.000 1 242 25 25 ALA H H 8.305 0.004 1 243 25 25 ALA HA H 4.326 0.001 1 244 25 25 ALA HB H 1.386 0.020 1 245 25 25 ALA C C 177.089 0.006 1 246 25 25 ALA CA C 52.221 0.039 1 247 25 25 ALA CB C 18.869 0.032 1 248 25 25 ALA N N 125.391 0.006 1 249 26 26 ASP H H 8.237 0.006 1 250 26 26 ASP HA H 4.607 0.023 1 251 26 26 ASP HB2 H 2.797 0.004 1 252 26 26 ASP HB3 H 2.695 0.002 1 253 26 26 ASP C C 175.636 0.013 1 254 26 26 ASP CA C 53.751 0.065 1 255 26 26 ASP CB C 39.983 0.041 1 256 26 26 ASP N N 119.680 0.013 1 257 27 27 LEU H H 8.095 0.006 1 258 27 27 LEU HA H 4.340 0.001 1 259 27 27 LEU HB2 H 1.656 0.000 4 260 27 27 LEU HB3 H 1.656 0.000 2 261 27 27 LEU HG H 1.651 0.000 4 262 27 27 LEU HD1 H 0.928 0.014 1 263 27 27 LEU HD2 H 0.891 0.000 1 264 27 27 LEU C C 177.104 0.011 1 265 27 27 LEU CA C 55.041 0.023 1 266 27 27 LEU CB C 41.925 0.026 1 267 27 27 LEU CG C 26.584 0.000 1 268 27 27 LEU CD1 C 24.621 0.036 1 269 27 27 LEU CD2 C 23.145 0.000 1 270 27 27 LEU N N 122.484 0.011 1 271 28 28 GLU H H 8.212 0.004 1 272 28 28 GLU HA H 4.335 0.001 1 273 28 28 GLU HB2 H 2.126 0.001 1 274 28 28 GLU HB3 H 2.023 0.001 1 275 28 28 GLU HG2 H 2.417 0.000 2 276 28 28 GLU HG3 H 2.417 0.000 2 277 28 28 GLU C C 175.841 0.006 1 278 28 28 GLU CA C 55.851 0.094 1 279 28 28 GLU CB C 28.935 0.138 1 280 28 28 GLU CG C 34.015 0.000 1 281 28 28 GLU N N 120.955 0.006 1 282 29 29 LYS H H 8.179 0.004 1 283 29 29 LYS HA H 4.322 0.001 1 284 29 29 LYS HB2 H 1.858 0.000 1 285 29 29 LYS HB3 H 1.785 0.000 1 286 29 29 LYS HG2 H 1.440 0.000 2 287 29 29 LYS HG3 H 1.440 0.000 2 288 29 29 LYS HD2 H 1.711 0.000 2 289 29 29 LYS HD3 H 1.711 0.000 2 290 29 29 LYS HE2 H 3.031 0.000 2 291 29 29 LYS HE3 H 3.031 0.000 2 292 29 29 LYS C C 175.927 0.013 1 293 29 29 LYS CA C 56.073 0.074 1 294 29 29 LYS CB C 32.624 0.052 1 295 29 29 LYS CG C 24.367 0.000 1 296 29 29 LYS CD C 28.842 0.000 1 297 29 29 LYS CE C 41.947 0.000 1 298 29 29 LYS N N 122.191 0.013 1 299 30 30 ASN H H 8.384 0.004 1 300 30 30 ASN HA H 4.749 0.002 1 301 30 30 ASN HB2 H 2.878 0.001 1 302 30 30 ASN HB3 H 2.793 0.001 1 303 30 30 ASN C C 174.657 0.021 1 304 30 30 ASN CA C 52.891 0.079 1 305 30 30 ASN CB C 38.620 0.013 1 306 30 30 ASN N N 119.999 0.021 1 307 31 31 ASP H H 8.339 0.005 1 308 31 31 ASP HA H 4.716 0.023 1 309 31 31 ASP HB2 H 2.802 0.004 2 310 31 31 ASP HB3 H 2.802 0.004 2 311 31 31 ASP C C 175.786 0.019 1 312 31 31 ASP CA C 53.545 0.081 1 313 31 31 ASP CB C 39.810 0.029 1 314 31 31 ASP N N 120.958 0.019 1 315 32 32 SER H H 8.269 0.004 1 316 32 32 SER HA H 4.450 0.001 1 317 32 32 SER HB2 H 3.942 0.001 2 318 32 32 SER HB3 H 3.942 0.001 2 319 32 32 SER C C 174.612 0.014 1 320 32 32 SER CA C 58.559 0.038 1 321 32 32 SER CB C 63.316 0.033 1 322 32 32 SER N N 116.528 0.014 1 323 33 33 GLN H H 8.360 0.004 1 324 33 33 GLN HA H 4.348 0.002 1 325 33 33 GLN HB2 H 2.189 0.001 1 326 33 33 GLN HB3 H 2.059 0.003 1 327 33 33 GLN HG2 H 2.405 0.000 2 328 33 33 GLN HG3 H 2.405 0.000 2 329 33 33 GLN C C 176.315 0.004 1 330 33 33 GLN CA C 56.173 0.069 1 331 33 33 GLN CB C 28.839 0.048 1 332 33 33 GLN CG C 33.579 0.000 1 333 33 33 GLN N N 121.945 0.004 1 334 34 34 GLY H H 8.292 0.005 1 335 34 34 GLY HA2 H 3.976 0.000 2 336 34 34 GLY HA3 H 3.976 0.000 2 337 34 34 GLY C C 173.940 0.000 1 338 34 34 GLY CA C 45.183 0.027 1 339 34 34 GLY N N 109.404 0.000 1 340 35 35 GLU H H 8.178 0.002 1 341 35 35 GLU HA H 4.355 0.001 1 342 35 35 GLU HB2 H 2.129 0.001 1 343 35 35 GLU HB3 H 2.022 0.001 1 344 35 35 GLU HG2 H 2.420 0.000 2 345 35 35 GLU HG3 H 2.420 0.000 2 346 35 35 GLU C C 176.095 0.028 1 347 35 35 GLU CA C 56.036 0.052 1 348 35 35 GLU CB C 28.733 0.000 1 349 35 35 GLU CG C 33.860 0.000 1 350 35 35 GLU N N 120.502 0.028 1 351 36 36 ARG H H 8.306 0.003 1 352 36 36 ARG HA H 4.350 0.000 1 353 36 36 ARG HB2 H 1.882 0.000 1 354 36 36 ARG HB3 H 1.816 0.000 1 355 36 36 ARG HG2 H 1.642 0.000 2 356 36 36 ARG HG3 H 1.642 0.000 2 357 36 36 ARG HD2 H 3.216 0.000 2 358 36 36 ARG HD3 H 3.216 0.000 2 359 36 36 ARG C C 175.890 0.033 1 360 36 36 ARG CA C 56.084 0.069 1 361 36 36 ARG CB C 30.449 0.085 1 362 36 36 ARG CG C 26.850 0.000 1 363 36 36 ARG CD C 43.037 0.000 1 364 36 36 ARG N N 121.823 0.033 1 365 37 37 ASN H H 8.425 0.004 1 366 37 37 ASN HA H 4.764 0.019 1 367 37 37 ASN HB2 H 2.887 0.008 2 368 37 37 ASN HB3 H 2.887 0.008 2 369 37 37 ASN C C 175.511 0.015 1 370 37 37 ASN CA C 53.203 0.038 1 371 37 37 ASN CB C 38.371 0.031 1 372 37 37 ASN N N 119.890 0.015 1 373 38 38 THR H H 8.097 0.004 1 374 38 38 THR HA H 4.314 0.000 4 375 38 38 THR HB H 4.299 0.017 4 376 38 38 THR HG2 H 1.235 0.000 1 377 38 38 THR C C 174.653 0.025 1 378 38 38 THR CA C 62.318 0.028 1 379 38 38 THR CB C 69.173 0.067 1 380 38 38 THR CG2 C 21.506 0.000 1 381 38 38 THR N N 114.801 0.025 1 382 39 39 GLN H H 8.329 0.004 1 383 39 39 GLN HA H 4.324 0.003 1 384 39 39 GLN HB2 H 2.157 0.000 1 385 39 39 GLN HB3 H 2.102 0.000 1 386 39 39 GLN HG2 H 2.410 0.000 2 387 39 39 GLN HG3 H 2.410 0.000 2 388 39 39 GLN C C 176.273 0.000 1 389 39 39 GLN CA C 56.453 0.108 1 390 39 39 GLN CB C 28.656 0.095 1 391 39 39 GLN CG C 33.563 0.000 1 392 39 39 GLN N N 122.238 0.000 1 393 40 40 GLU H H 8.254 0.003 1 394 40 40 GLU HA H 4.236 0.009 1 395 40 40 GLU HB2 H 2.038 0.000 1 396 40 40 GLU HB3 H 1.987 0.000 1 397 40 40 GLU HG2 H 2.418 0.000 2 398 40 40 GLU HG3 H 2.418 0.000 2 399 40 40 GLU C C 176.297 0.000 1 400 40 40 GLU CA C 56.678 0.030 1 401 40 40 GLU CB C 28.710 0.008 1 402 40 40 GLU CG C 33.991 0.000 1 403 40 40 GLU N N 121.100 0.000 1 404 41 41 ALA H H 8.129 0.004 1 405 41 41 ALA HA H 4.244 0.001 1 406 41 41 ALA HB H 1.368 0.009 1 407 41 41 ALA C C 178.015 0.041 1 408 41 41 ALA CA C 53.111 0.068 1 409 41 41 ALA CB C 18.439 0.049 1 410 41 41 ALA N N 123.908 0.041 1 411 42 42 PHE H H 8.015 0.004 1 412 42 42 PHE HA H 4.523 0.000 1 413 42 42 PHE HB2 H 3.155 0.000 2 414 42 42 PHE HB3 H 3.155 0.000 2 415 42 42 PHE C C 176.052 0.000 1 416 42 42 PHE CA C 58.490 0.014 1 417 42 42 PHE CB C 38.934 0.029 1 418 42 42 PHE N N 118.597 0.000 1 419 43 43 GLU H H 8.152 0.004 1 420 43 43 GLU HA H 4.169 0.000 1 421 43 43 GLU HB2 H 2.088 0.009 2 422 43 43 GLU HB3 H 2.088 0.009 2 423 43 43 GLU HG2 H 2.256 0.000 2 424 43 43 GLU HG3 H 2.256 0.000 2 425 43 43 GLU C C 176.424 0.000 1 426 43 43 GLU CA C 56.926 0.000 1 427 43 43 GLU CB C 28.663 0.105 1 428 43 43 GLU CG C 33.772 0.000 1 429 43 43 GLU N N 120.244 0.000 1 430 44 44 MET H H 8.049 0.004 1 431 44 44 MET HA H 4.392 0.000 1 432 44 44 MET HB2 H 2.095 0.000 2 433 44 44 MET HB3 H 2.095 0.000 2 434 44 44 MET HG2 H 2.398 0.000 1 435 44 44 MET HG3 H 2.216 0.000 1 436 44 44 MET C C 176.572 0.017 1 437 44 44 MET CA C 56.541 0.095 1 438 44 44 MET CB C 32.177 0.000 4 439 44 44 MET CG C 31.969 0.000 4 440 44 44 MET N N 120.010 0.017 1 441 45 45 ILE H H 7.875 0.004 1 442 45 45 ILE HA H 4.027 0.000 1 443 45 45 ILE HB H 1.884 0.000 1 444 45 45 ILE HG12 H 1.529 0.000 1 445 45 45 ILE HG13 H 1.167 0.000 1 446 45 45 ILE HG2 H 0.829 0.000 1 447 45 45 ILE HD1 H 0.788 0.000 1 448 45 45 ILE C C 176.411 0.000 1 449 45 45 ILE CA C 62.032 0.007 1 450 45 45 ILE CB C 38.090 0.030 1 451 45 45 ILE CG1 C 27.684 0.001 1 452 45 45 ILE CG2 C 17.219 0.063 1 453 45 45 ILE CD1 C 12.370 0.000 1 454 45 45 ILE N N 121.227 0.000 1 455 46 46 LEU H H 8.000 0.001 1 456 46 46 LEU HA H 4.284 0.000 1 457 46 46 LEU C C 177.524 0.000 1 458 46 46 LEU CA C 55.926 0.089 1 459 46 46 LEU CB C 41.856 0.081 1 460 46 46 LEU N N 123.178 0.000 1 461 47 47 CYS H H 8.170 0.005 1 462 47 47 CYS HA H 4.546 0.000 1 463 47 47 CYS HB2 H 3.042 0.000 2 464 47 47 CYS HB3 H 3.042 0.000 2 465 47 47 CYS C C 174.575 0.000 1 466 47 47 CYS CA C 56.310 0.000 1 467 47 47 CYS CB C 40.002 0.075 1 468 47 47 CYS N N 118.414 0.000 1 469 48 48 ALA H H 8.094 0.003 1 470 48 48 ALA HA H 4.236 0.000 1 471 48 48 ALA HB H 1.319 0.013 1 472 48 48 ALA C C 177.682 0.026 1 473 48 48 ALA CA C 53.007 0.028 1 474 48 48 ALA CB C 18.562 0.071 1 475 48 48 ALA N N 124.799 0.026 1 476 49 49 PHE H H 8.134 0.003 1 477 49 49 PHE HA H 4.517 0.000 1 478 49 49 PHE HB2 H 3.170 0.000 1 479 49 49 PHE HB3 H 3.116 0.000 1 480 49 49 PHE C C 176.091 0.016 1 481 49 49 PHE CA C 58.480 0.065 1 482 49 49 PHE CB C 38.973 0.020 1 483 49 49 PHE N N 119.084 0.016 1 484 50 50 ASN H H 8.250 0.006 1 485 50 50 ASN HA H 4.587 0.000 1 486 50 50 ASN HB2 H 2.842 0.000 2 487 50 50 ASN HB3 H 2.842 0.000 2 488 50 50 ASN C C 175.793 0.000 1 489 50 50 ASN CA C 53.983 0.045 1 490 50 50 ASN CB C 38.385 0.085 1 491 50 50 ASN N N 119.099 0.000 1 492 51 51 GLN H H 8.213 0.003 1 493 51 51 GLN HA H 4.241 0.000 1 494 51 51 GLN HB2 H 2.174 0.000 1 495 51 51 GLN HB3 H 2.080 0.000 1 496 51 51 GLN HG2 H 2.392 0.000 2 497 51 51 GLN HG3 H 2.392 0.000 2 498 51 51 GLN C C 176.363 0.000 1 499 51 51 GLN CA C 56.831 0.074 1 500 51 51 GLN CB C 28.623 0.010 1 501 51 51 GLN CG C 33.586 0.000 1 502 51 51 GLN N N 119.972 0.000 1 503 52 52 GLU H H 8.212 0.005 1 504 52 52 GLU HA H 4.188 0.000 1 505 52 52 GLU HB2 H 2.105 0.000 2 506 52 52 GLU HB3 H 2.105 0.000 2 507 52 52 GLU HG2 H 2.426 0.000 2 508 52 52 GLU HG3 H 2.426 0.000 2 509 52 52 GLU C C 176.537 0.024 1 510 52 52 GLU CA C 57.238 0.000 1 511 52 52 GLU CB C 28.383 0.024 1 512 52 52 GLU CG C 33.812 0.000 1 513 52 52 GLU N N 120.060 0.024 1 514 53 53 LYS H H 8.012 0.005 1 515 53 53 LYS HA H 4.156 0.000 1 516 53 53 LYS HB2 H 1.809 0.000 2 517 53 53 LYS HB3 H 1.809 0.000 2 518 53 53 LYS HG2 H 1.426 0.014 2 519 53 53 LYS HG3 H 1.426 0.014 2 520 53 53 LYS HD2 H 1.684 0.015 2 521 53 53 LYS HD3 H 1.684 0.015 2 522 53 53 LYS HE2 H 2.966 0.029 2 523 53 53 LYS HE3 H 2.966 0.029 2 524 53 53 LYS C C 176.967 0.012 1 525 53 53 LYS CA C 57.204 0.000 1 526 53 53 LYS CB C 32.046 0.000 1 527 53 53 LYS CG C 24.374 0.000 1 528 53 53 LYS CD C 28.582 0.000 1 529 53 53 LYS CE C 41.637 0.000 1 530 53 53 LYS N N 119.782 0.012 1 531 54 54 MET H H 7.943 0.003 1 532 54 54 MET HA H 4.370 0.023 1 533 54 54 MET HB2 H 2.090 0.000 2 534 54 54 MET HB3 H 2.090 0.000 2 535 54 54 MET HG2 H 2.408 0.000 2 536 54 54 MET HG3 H 2.408 0.000 2 537 54 54 MET HE H 2.053 0.000 1 538 54 54 MET C C 176.217 0.000 1 539 54 54 MET CA C 55.895 0.035 1 540 54 54 MET CB C 32.270 0.054 4 541 54 54 MET CG C 31.869 0.000 4 542 54 54 MET CE C 16.761 0.000 1 543 54 54 MET N N 119.225 0.000 1 544 55 55 LEU H H 7.987 0.007 1 545 55 55 LEU HA H 4.303 0.000 5 546 55 55 LEU HD1 H 0.886 0.000 2 547 55 55 LEU HD2 H 0.886 0.000 2 548 55 55 LEU C C 177.344 0.008 1 549 55 55 LEU CA C 55.668 0.000 1 550 55 55 LEU CB C 41.839 0.089 1 551 55 55 LEU N N 121.921 0.008 1 552 56 56 LEU H H 8.031 0.001 1 553 56 56 LEU HA H 4.300 0.000 1 554 56 56 LEU HB2 H 1.697 0.000 1 555 56 56 LEU HB3 H 1.587 0.000 1 556 56 56 LEU HG H 1.564 0.000 1 557 56 56 LEU HD1 H 0.876 0.000 2 558 56 56 LEU HD2 H 0.876 0.000 2 559 56 56 LEU C C 177.421 0.016 1 560 56 56 LEU CA C 55.316 0.003 1 561 56 56 LEU CB C 41.781 0.013 1 562 56 56 LEU CG C 26.482 0.000 1 563 56 56 LEU CD1 C 24.759 0.000 2 564 56 56 LEU CD2 C 24.759 0.000 2 565 56 56 LEU N N 120.900 0.016 1 566 57 57 LYS H H 7.994 0.005 1 567 57 57 LYS HA H 4.254 0.000 1 568 57 57 LYS HB2 H 1.855 0.000 2 569 57 57 LYS HB3 H 1.855 0.000 2 570 57 57 LYS HG2 H 1.437 0.000 2 571 57 57 LYS HG3 H 1.437 0.000 2 572 57 57 LYS HD2 H 1.699 0.000 2 573 57 57 LYS HD3 H 1.699 0.000 2 574 57 57 LYS HE2 H 3.017 0.000 2 575 57 57 LYS HE3 H 3.017 0.000 2 576 57 57 LYS C C 176.269 0.000 1 577 57 57 LYS CA C 56.767 0.024 1 578 57 57 LYS CB C 32.389 0.063 1 579 57 57 LYS CG C 24.374 0.000 1 580 57 57 LYS CD C 28.967 0.000 1 581 57 57 LYS CE C 39.758 0.000 1 582 57 57 LYS N N 120.770 0.000 1 583 58 58 ASP H H 8.169 0.006 1 584 58 58 ASP HA H 4.623 0.018 1 585 58 58 ASP HB2 H 2.836 0.000 1 586 58 58 ASP HB3 H 2.761 0.000 1 587 58 58 ASP C C 175.813 0.000 1 588 58 58 ASP CA C 53.963 0.007 1 589 58 58 ASP CB C 39.839 0.000 1 590 58 58 ASP N N 119.931 0.000 1 591 59 59 GLN H H 8.166 0.003 1 592 59 59 GLN HA H 4.293 0.001 1 593 59 59 GLN HB2 H 2.175 0.001 1 594 59 59 GLN HB3 H 2.032 0.003 1 595 59 59 GLN HG2 H 2.382 0.000 2 596 59 59 GLN HG3 H 2.382 0.000 2 597 59 59 GLN C C 175.841 0.000 1 598 59 59 GLN CA C 56.001 0.095 1 599 59 59 GLN CB C 28.963 0.025 1 600 59 59 GLN CG C 33.588 0.000 1 601 59 59 GLN N N 120.375 0.000 1 602 60 60 ALA H H 8.195 0.002 1 603 60 60 ALA HA H 4.289 0.001 1 604 60 60 ALA HB H 1.406 0.023 1 605 60 60 ALA C C 177.468 0.017 1 606 60 60 ALA CA C 52.774 0.125 1 607 60 60 ALA CB C 18.604 0.066 1 608 60 60 ALA N N 123.948 0.017 1 609 61 61 ASN H H 8.228 0.004 1 610 61 61 ASN HA H 4.762 0.000 1 611 61 61 ASN HB2 H 2.905 0.001 1 612 61 61 ASN HB3 H 2.816 0.001 1 613 61 61 ASN C C 175.127 0.021 1 614 61 61 ASN CA C 52.962 0.040 1 615 61 61 ASN CB C 38.505 0.043 1 616 61 61 ASN N N 117.129 0.021 1 617 62 62 SER H H 8.151 0.003 1 618 62 62 SER HA H 4.447 0.001 1 619 62 62 SER HB2 H 3.977 0.001 1 620 62 62 SER HB3 H 3.922 0.001 1 621 62 62 SER C C 174.872 0.000 1 622 62 62 SER CA C 58.565 0.020 1 623 62 62 SER CB C 63.479 0.062 1 624 62 62 SER N N 115.839 0.000 1 625 63 63 GLY H H 8.416 0.004 1 626 63 63 GLY HA2 H 3.979 0.001 2 627 63 63 GLY HA3 H 3.979 0.001 2 628 63 63 GLY C C 173.935 0.034 1 629 63 63 GLY CA C 45.234 0.033 1 630 63 63 GLY N N 110.697 0.034 1 631 64 64 GLN H H 8.101 0.003 1 632 64 64 GLN HA H 4.286 0.001 1 633 64 64 GLN HB2 H 2.076 0.001 1 634 64 64 GLN HB3 H 1.950 0.002 1 635 64 64 GLN HG2 H 2.331 0.000 2 636 64 64 GLN HG3 H 2.331 0.000 2 637 64 64 GLN C C 175.756 0.016 1 638 64 64 GLN CA C 55.792 0.052 1 639 64 64 GLN CB C 28.715 0.100 1 640 64 64 GLN CG C 33.498 0.000 1 641 64 64 GLN N N 119.528 0.016 1 642 65 65 HIS H H 8.454 0.004 1 643 65 65 HIS HA H 4.657 0.027 1 644 65 65 HIS HB2 H 3.313 0.002 1 645 65 65 HIS HB3 H 3.208 0.003 1 646 65 65 HIS C C 173.971 0.022 1 647 65 65 HIS CA C 55.260 0.033 1 648 65 65 HIS CB C 28.504 0.020 1 649 65 65 HIS N N 118.914 0.022 1 650 66 66 GLU H H 8.336 0.005 1 651 66 66 GLU HA H 4.335 0.002 1 652 66 66 GLU HB2 H 2.083 0.004 1 653 66 66 GLU HB3 H 1.995 0.004 1 654 66 66 GLU HG2 H 2.358 0.000 2 655 66 66 GLU HG3 H 2.358 0.000 2 656 66 66 GLU C C 175.812 0.000 1 657 66 66 GLU CA C 56.187 0.000 1 658 66 66 GLU CB C 29.187 0.029 1 659 66 66 GLU CG C 34.311 0.000 1 660 66 66 GLU N N 120.908 0.000 1 661 67 67 LEU H H 8.233 0.003 1 662 67 67 LEU HA H 4.335 0.001 1 663 67 67 LEU HB2 H 1.642 0.000 1 664 67 67 LEU HB3 H 1.587 0.000 4 665 67 67 LEU HG H 1.613 0.000 4 666 67 67 LEU HD1 H 0.917 0.000 1 667 67 67 LEU HD2 H 0.846 0.028 1 668 67 67 LEU C C 176.938 0.017 1 669 67 67 LEU CA C 55.356 0.081 1 670 67 67 LEU CB C 42.071 0.078 1 671 67 67 LEU CG C 26.497 0.000 1 672 67 67 LEU CD1 C 24.730 0.000 1 673 67 67 LEU CD2 C 23.584 0.045 1 674 67 67 LEU N N 123.889 0.017 1 675 68 68 LYS H H 8.241 0.004 1 676 68 68 LYS HA H 4.312 0.000 1 677 68 68 LYS HB2 H 1.803 0.000 2 678 68 68 LYS HB3 H 1.803 0.000 2 679 68 68 LYS HG2 H 1.411 0.000 2 680 68 68 LYS HG3 H 1.411 0.000 2 681 68 68 LYS HD2 H 1.686 0.000 2 682 68 68 LYS HD3 H 1.686 0.000 2 683 68 68 LYS HE2 H 2.995 0.000 2 684 68 68 LYS HE3 H 2.995 0.000 2 685 68 68 LYS C C 176.217 0.031 1 686 68 68 LYS CA C 56.147 0.000 1 687 68 68 LYS CB C 32.341 0.054 1 688 68 68 LYS CG C 24.610 0.000 1 689 68 68 LYS CD C 29.064 0.000 1 690 68 68 LYS CE C 44.068 0.000 1 691 68 68 LYS N N 122.042 0.031 1 692 69 69 LEU H H 8.074 0.003 1 693 69 69 LEU HA H 4.364 0.006 1 694 69 69 LEU HB2 H 1.638 0.000 1 695 69 69 LEU HB3 H 1.636 0.000 1 696 69 69 LEU HG H 1.517 0.000 1 697 69 69 LEU HD1 H 0.905 0.000 1 698 69 69 LEU HD2 H 0.821 0.016 1 699 69 69 LEU C C 177.121 0.012 1 700 69 69 LEU CA C 55.124 0.099 1 701 69 69 LEU CB C 42.051 0.032 1 702 69 69 LEU CG C 26.518 0.000 1 703 69 69 LEU CD1 C 24.542 0.000 1 704 69 69 LEU CD2 C 23.215 0.032 1 705 69 69 LEU N N 122.657 0.012 1 706 70 70 SER H H 8.161 0.005 1 707 70 70 SER HA H 4.436 0.004 1 708 70 70 SER HB2 H 3.978 0.000 1 709 70 70 SER HB3 H 3.885 0.000 1 710 70 70 SER C C 174.953 0.000 1 711 70 70 SER CA C 58.713 0.093 1 712 70 70 SER CB C 63.320 0.000 1 713 70 70 SER N N 116.020 0.000 1 714 71 71 LYS H H 8.151 0.005 1 715 71 71 LYS HA H 4.224 0.001 1 716 71 71 LYS HB2 H 1.688 0.000 2 717 71 71 LYS HB3 H 1.688 0.000 2 718 71 71 LYS HG2 H 1.250 0.016 2 719 71 71 LYS HG3 H 1.250 0.016 2 720 71 71 LYS HD2 H 1.602 0.019 2 721 71 71 LYS HD3 H 1.602 0.019 2 722 71 71 LYS HE2 H 2.935 0.014 2 723 71 71 LYS HE3 H 2.935 0.014 2 724 71 71 LYS C C 176.271 0.050 1 725 71 71 LYS CA C 56.965 0.112 1 726 71 71 LYS CB C 32.120 0.000 1 727 71 71 LYS CG C 24.355 0.000 1 728 71 71 LYS CD C 28.633 0.000 1 729 71 71 LYS CE C 41.734 0.000 1 730 71 71 LYS N N 122.418 0.050 1 731 72 72 PHE H H 7.935 0.004 1 732 72 72 PHE HA H 4.547 0.000 1 733 72 72 PHE HB2 H 3.077 0.000 1 734 72 72 PHE HB3 H 2.942 0.000 1 735 72 72 PHE C C 175.277 0.000 1 736 72 72 PHE CA C 57.927 0.113 1 737 72 72 PHE CB C 39.068 0.066 1 738 72 72 PHE N N 119.577 0.000 1 739 73 73 PHE H H 7.992 0.004 1 740 73 73 PHE HA H 4.485 0.000 1 741 73 73 PHE HB2 H 3.177 0.000 1 742 73 73 PHE HB3 H 3.084 0.000 1 743 73 73 PHE C C 176.112 0.000 1 744 73 73 PHE CA C 58.336 0.100 1 745 73 73 PHE CB C 39.072 0.095 1 746 73 73 PHE N N 120.028 0.000 1 747 74 74 THR H H 8.055 0.007 1 748 74 74 THR HA H 4.207 0.010 4 749 74 74 THR HB H 4.210 0.020 4 750 74 74 THR HG2 H 1.222 0.000 1 751 74 74 THR C C 174.397 0.000 1 752 74 74 THR CA C 62.839 0.040 1 753 74 74 THR CB C 69.183 0.057 1 754 74 74 THR CG2 C 21.385 0.000 1 755 74 74 THR N N 115.711 0.000 1 756 75 75 ALA H H 8.016 0.005 1 757 75 75 ALA HA H 4.276 0.001 1 758 75 75 ALA HB H 1.419 0.015 1 759 75 75 ALA C C 177.804 0.000 1 760 75 75 ALA CA C 52.975 0.025 1 761 75 75 ALA CB C 18.648 0.096 1 762 75 75 ALA N N 125.560 0.000 1 763 76 76 LEU H H 7.989 0.004 1 764 76 76 LEU HA H 4.236 0.000 1 765 76 76 LEU HB2 H 1.579 0.000 2 766 76 76 LEU HB3 H 1.579 0.000 4 767 76 76 LEU HG H 1.553 0.025 4 768 76 76 LEU HD1 H 0.813 0.000 2 769 76 76 LEU HD2 H 0.813 0.000 2 770 76 76 LEU C C 177.790 0.011 1 771 76 76 LEU CA C 55.660 0.041 1 772 76 76 LEU CB C 41.772 0.046 1 773 76 76 LEU CG C 26.704 0.000 1 774 76 76 LEU CD1 C 24.846 0.000 1 775 76 76 LEU CD2 C 23.630 0.000 1 776 76 76 LEU N N 119.773 0.011 1 777 77 77 SER H H 8.007 0.006 1 778 77 77 SER HA H 4.393 0.000 1 779 77 77 SER HB2 H 3.909 0.010 2 780 77 77 SER HB3 H 3.909 0.010 2 781 77 77 SER C C 174.776 0.000 1 782 77 77 SER CA C 59.029 0.018 1 783 77 77 SER CB C 63.314 0.092 1 784 77 77 SER N N 115.565 0.000 1 785 78 78 LYS H H 8.006 0.006 1 786 78 78 LYS HA H 4.375 0.000 1 787 78 78 LYS HB2 H 1.902 0.000 1 788 78 78 LYS HB3 H 1.815 0.000 1 789 78 78 LYS HG2 H 1.661 0.000 2 790 78 78 LYS HG3 H 1.661 0.000 2 791 78 78 LYS HE2 H 2.983 0.000 2 792 78 78 LYS HE3 H 2.983 0.000 2 793 78 78 LYS C C 176.505 0.012 1 794 78 78 LYS CA C 56.412 0.000 1 795 78 78 LYS CB C 32.330 0.043 1 796 78 78 LYS CG C 24.466 0.000 1 797 78 78 LYS N N 121.821 0.012 1 798 79 79 CYS H H 8.128 0.004 1 799 79 79 CYS HA H 4.678 0.000 1 800 79 79 CYS HB2 H 3.280 0.000 1 801 79 79 CYS HB3 H 3.066 0.000 1 802 79 79 CYS C C 174.649 0.071 1 803 79 79 CYS CA C 55.602 0.035 1 804 79 79 CYS CB C 40.652 0.000 1 805 79 79 CYS N N 118.468 0.071 1 806 80 80 GLY H H 8.259 0.005 1 807 80 80 GLY HA2 H 3.999 0.000 2 808 80 80 GLY HA3 H 3.999 0.000 2 809 80 80 GLY C C 173.344 0.053 1 810 80 80 GLY CA C 45.190 0.033 1 811 80 80 GLY N N 110.109 0.053 1 812 81 81 ALA H H 8.029 0.004 1 813 81 81 ALA HA H 4.335 0.001 1 814 81 81 ALA HB H 1.368 0.014 1 815 81 81 ALA C C 177.291 0.004 1 816 81 81 ALA CA C 52.230 0.063 1 817 81 81 ALA CB C 18.969 0.037 1 818 81 81 ALA N N 123.652 0.004 1 819 82 82 GLN H H 8.285 0.003 1 820 82 82 GLN HA H 4.282 0.001 1 821 82 82 GLN HB2 H 2.035 0.001 1 822 82 82 GLN HB3 H 1.934 0.001 1 823 82 82 GLN HG2 H 2.323 0.000 2 824 82 82 GLN HG3 H 2.323 0.000 2 825 82 82 GLN C C 175.160 0.009 1 826 82 82 GLN CA C 55.689 0.043 1 827 82 82 GLN CB C 29.005 0.057 1 828 82 82 GLN CG C 33.474 0.000 1 829 82 82 GLN N N 118.856 0.009 1 830 83 83 ASN H H 8.243 0.004 1 831 83 83 ASN HA H 4.691 0.001 1 832 83 83 ASN HB2 H 2.774 0.001 1 833 83 83 ASN HB3 H 2.688 0.003 1 834 83 83 ASN C C 174.226 0.000 1 835 83 83 ASN CA C 52.895 0.048 1 836 83 83 ASN CB C 38.499 0.044 1 837 83 83 ASN N N 119.030 0.000 1 838 84 84 TYR H H 7.949 0.004 1 839 84 84 TYR HA H 4.589 0.001 1 840 84 84 TYR HB2 H 3.042 0.001 1 841 84 84 TYR HB3 H 2.931 0.001 1 842 84 84 TYR C C 174.891 0.040 1 843 84 84 TYR CA C 57.569 0.026 1 844 84 84 TYR CB C 38.556 0.048 1 845 84 84 TYR N N 120.274 0.040 1 846 85 85 GLN H H 8.180 0.003 1 847 85 85 GLN HA H 4.373 0.001 5 848 85 85 GLN HB2 H 2.060 0.002 1 849 85 85 GLN HB3 H 1.954 0.004 1 850 85 85 GLN HG2 H 2.276 0.000 2 851 85 85 GLN HG3 H 2.276 0.000 2 852 85 85 GLN C C 175.105 0.049 1 853 85 85 GLN CA C 55.315 0.005 1 854 85 85 GLN CB C 29.364 0.083 1 855 85 85 GLN CG C 33.528 0.000 1 856 85 85 GLN N N 121.987 0.049 1 857 86 86 VAL H H 8.037 0.004 1 858 86 86 VAL HA H 4.130 0.001 1 859 86 86 VAL HB H 2.072 0.004 1 860 86 86 VAL HG1 H 0.912 0.000 1 861 86 86 VAL HG2 H 0.900 0.000 1 862 86 86 VAL C C 175.279 0.060 1 863 86 86 VAL CA C 61.873 0.048 1 864 86 86 VAL CB C 32.494 0.015 1 865 86 86 VAL CG1 C 20.256 0.000 1 866 86 86 VAL CG2 C 20.908 0.000 1 867 86 86 VAL N N 120.901 0.060 1 868 87 87 ASP H H 8.400 0.005 1 869 87 87 ASP HA H 4.746 0.014 1 870 87 87 ASP HB2 H 2.861 0.002 1 871 87 87 ASP HB3 H 2.749 0.003 1 872 87 87 ASP C C 175.607 0.032 1 873 87 87 ASP CA C 53.356 0.053 1 874 87 87 ASP CB C 39.820 0.038 1 875 87 87 ASP N N 123.291 0.032 1 876 88 88 THR H H 8.046 0.003 1 877 88 88 THR HA H 4.279 0.000 4 878 88 88 THR HB H 4.245 0.033 4 879 88 88 THR HG2 H 1.176 0.021 1 880 88 88 THR C C 174.245 0.005 1 881 88 88 THR CA C 61.793 0.044 1 882 88 88 THR CB C 69.224 0.088 1 883 88 88 THR CG2 C 21.359 0.070 1 884 88 88 THR N N 114.567 0.005 1 885 89 89 VAL H H 8.005 0.003 1 886 89 89 VAL HA H 4.030 0.000 1 887 89 89 VAL HB H 2.025 0.004 1 888 89 89 VAL HG1 H 0.885 0.017 1 889 89 89 VAL HG2 H 0.797 0.016 1 890 89 89 VAL C C 175.367 0.000 1 891 89 89 VAL CA C 62.418 0.073 1 892 89 89 VAL CB C 32.304 0.031 1 893 89 89 VAL CG1 C 20.469 0.000 1 894 89 89 VAL CG2 C 20.676 0.000 1 895 89 89 VAL N N 121.871 0.000 1 896 90 90 ASN H H 8.248 0.003 1 897 90 90 ASN HA H 4.699 0.001 1 898 90 90 ASN HB2 H 2.778 0.005 1 899 90 90 ASN HB3 H 2.688 0.005 1 900 90 90 ASN C C 174.413 0.018 1 901 90 90 ASN CA C 52.689 0.068 1 902 90 90 ASN CB C 38.535 0.017 1 903 90 90 ASN N N 121.250 0.018 1 904 91 91 TYR H H 7.912 0.007 1 905 91 91 TYR HA H 4.495 0.002 1 906 91 91 TYR HB2 H 3.054 0.000 1 907 91 91 TYR HB3 H 2.975 0.000 1 908 91 91 TYR C C 174.896 0.024 1 909 91 91 TYR CA C 57.802 0.041 1 910 91 91 TYR CB C 38.094 0.053 1 911 91 91 TYR N N 120.545 0.024 1 912 92 92 ARG H H 7.995 0.007 1 913 92 92 ARG HA H 4.335 0.000 1 914 92 92 ARG HB2 H 1.807 0.000 1 915 92 92 ARG HB3 H 1.730 0.000 1 916 92 92 ARG HG2 H 1.551 0.000 2 917 92 92 ARG HG3 H 1.551 0.000 2 918 92 92 ARG HD2 H 3.182 0.000 2 919 92 92 ARG HD3 H 3.182 0.000 2 920 92 92 ARG C C 175.282 0.026 1 921 92 92 ARG CA C 55.502 0.112 1 922 92 92 ARG CB C 30.691 0.033 1 923 92 92 ARG CG C 26.903 0.000 1 924 92 92 ARG CD C 43.136 0.000 1 925 92 92 ARG N N 121.497 0.026 1 926 93 93 ILE H H 7.961 0.005 1 927 93 93 ILE HA H 4.199 0.001 1 928 93 93 ILE HB H 1.837 0.001 1 929 93 93 ILE HG12 H 1.448 0.024 1 930 93 93 ILE HG13 H 1.149 0.016 1 931 93 93 ILE HG2 H 0.942 0.000 1 932 93 93 ILE HD1 H 0.831 0.020 1 933 93 93 ILE C C 175.349 0.000 1 934 93 93 ILE CA C 60.476 0.081 1 935 93 93 ILE CB C 38.245 0.056 1 936 93 93 ILE CG1 C 27.024 0.094 1 937 93 93 ILE CG2 C 17.197 0.000 1 938 93 93 ILE CD1 C 12.733 0.055 1 939 93 93 ILE N N 121.470 0.000 1 940 94 94 ILE H H 8.142 0.005 1 941 94 94 ILE HA H 4.420 0.035 1 942 94 94 ILE HG12 H 1.481 0.000 1 943 94 94 ILE HG13 H 1.150 0.000 1 944 94 94 ILE HG2 H 0.774 0.000 1 945 94 94 ILE HD1 H 0.831 0.000 1 946 94 94 ILE C C 173.861 0.000 1 947 94 94 ILE CA C 58.013 0.160 1 948 94 94 ILE CG1 C 26.710 0.001 1 949 94 94 ILE CD1 C 12.524 0.000 1 950 94 94 ILE N N 127.217 0.000 1 951 95 95 PRO HA H 4.381 0.000 1 952 95 95 PRO HB3 H 1.811 0.000 1 953 95 95 PRO HG2 H 1.971 0.000 2 954 95 95 PRO HG3 H 1.971 0.000 2 955 95 95 PRO HD2 H 3.869 0.000 1 956 95 95 PRO HD3 H 3.678 0.000 1 957 95 95 PRO C C 175.974 0.000 1 958 95 95 PRO CA C 62.653 0.060 1 959 95 95 PRO CB C 31.884 0.013 1 960 95 95 PRO CG C 26.888 0.000 1 961 96 96 HIS H H 8.395 0.005 1 962 96 96 HIS HA H 4.615 0.022 1 963 96 96 HIS HB2 H 3.107 0.001 2 964 96 96 HIS HB3 H 3.107 0.001 2 965 96 96 HIS C C 173.313 0.035 1 966 96 96 HIS CA C 54.670 0.099 1 967 96 96 HIS CB C 28.804 0.051 1 968 96 96 HIS N N 118.935 0.035 1 969 97 97 ILE H H 7.966 0.004 1 970 97 97 ILE HA H 4.164 0.000 1 971 97 97 ILE HB H 1.734 0.001 1 972 97 97 ILE HG12 H 1.322 0.016 1 973 97 97 ILE HG13 H 1.069 0.013 1 974 97 97 ILE HG2 H 0.798 0.001 1 975 97 97 ILE HD1 H 0.832 0.001 1 976 97 97 ILE C C 174.854 0.027 1 977 97 97 ILE CA C 60.288 0.020 1 978 97 97 ILE CB C 38.523 0.025 1 979 97 97 ILE CG1 C 26.729 0.052 1 980 97 97 ILE CG2 C 17.085 0.000 1 981 97 97 ILE CD1 C 12.300 0.049 1 982 97 97 ILE N N 122.266 0.027 1 983 98 98 TYR H H 8.270 0.004 1 984 98 98 TYR HA H 4.506 0.015 1 985 98 98 TYR HB2 H 2.878 0.000 2 986 98 98 TYR HB3 H 2.878 0.000 2 987 98 98 TYR C C 173.431 0.000 1 988 98 98 TYR CA C 55.384 0.130 1 989 98 98 TYR CB C 38.115 0.000 1 990 98 98 TYR N N 125.895 0.000 1 991 99 99 PRO HA H 4.414 0.000 1 992 99 99 PRO HB2 H 2.273 0.000 2 993 99 99 PRO HB3 H 2.273 0.000 2 994 99 99 PRO HG2 H 2.022 0.000 2 995 99 99 PRO HG3 H 2.022 0.000 2 996 99 99 PRO HD2 H 3.844 0.000 1 997 99 99 PRO HD3 H 3.648 0.000 1 998 99 99 PRO C C 176.246 0.025 1 999 99 99 PRO CA C 62.658 0.131 1 1000 99 99 PRO CB C 31.734 0.112 1 1001 99 99 PRO CG C 26.992 0.000 1 1002 99 99 PRO CD C 50.326 0.000 1 1003 100 100 LEU H H 8.150 0.004 1 1004 100 100 LEU HA H 4.289 0.000 1 1005 100 100 LEU HB2 H 1.598 0.000 4 1006 100 100 LEU HB3 H 1.500 0.001 1 1007 100 100 LEU HG H 1.582 0.000 4 1008 100 100 LEU HD1 H 0.913 0.000 1 1009 100 100 LEU HD2 H 0.828 0.000 1 1010 100 100 LEU C C 176.838 0.006 1 1011 100 100 LEU CA C 55.009 0.043 1 1012 100 100 LEU CB C 42.199 0.046 1 1013 100 100 LEU CG C 26.908 0.000 1 1014 100 100 LEU CD1 C 24.397 0.014 1 1015 100 100 LEU CD2 C 23.273 0.000 1 1016 100 100 LEU N N 122.456 0.006 1 1017 101 101 HIS H H 8.404 0.007 1 1018 101 101 HIS HA H 4.763 0.000 1 1019 101 101 HIS HB2 H 3.286 0.001 1 1020 101 101 HIS HB3 H 3.201 0.001 1 1021 101 101 HIS C C 173.598 0.041 1 1022 101 101 HIS CA C 54.681 0.000 1 1023 101 101 HIS CB C 28.786 0.000 1 1024 101 101 HIS N N 118.730 0.041 1 1025 102 102 SER H H 8.340 0.003 1 1026 102 102 SER HA H 4.741 0.000 1 1027 102 102 SER HB2 H 3.878 0.000 1 1028 102 102 SER HB3 H 3.822 0.001 1 1029 102 102 SER C C 172.277 0.000 1 1030 102 102 SER CA C 56.233 0.006 1 1031 102 102 SER CB C 62.975 0.021 1 1032 102 102 SER N N 119.210 0.000 1 1033 103 103 PRO HA H 4.478 0.000 1 1034 103 103 PRO HB2 H 2.310 0.000 1 1035 103 103 PRO HB3 H 2.021 0.000 1 1036 103 103 PRO HG2 H 1.938 0.000 2 1037 103 103 PRO HG3 H 1.938 0.000 2 1038 103 103 PRO HD2 H 3.782 0.000 1 1039 103 103 PRO HD3 H 3.757 0.000 1 1040 103 103 PRO C C 175.628 0.000 1 1041 103 103 PRO CA C 63.282 0.000 1 1042 103 103 PRO CB C 31.782 0.000 1 1043 103 103 PRO CG C 26.980 0.053 1 1044 103 103 PRO CD C 50.490 0.015 1 1045 104 104 LYS H H 7.835 0.012 1 1046 104 104 LYS HA H 4.171 0.021 1 1047 104 104 LYS HB2 H 1.815 0.003 1 1048 104 104 LYS HB3 H 1.715 0.001 1 1049 104 104 LYS HG2 H 1.417 0.005 2 1050 104 104 LYS HG3 H 1.417 0.005 2 1051 104 104 LYS HD2 H 1.690 0.020 2 1052 104 104 LYS HD3 H 1.690 0.020 2 1053 104 104 LYS HE2 H 3.007 0.003 2 1054 104 104 LYS HE3 H 3.007 0.003 2 1055 104 104 LYS C C 175.563 0.000 1 1056 104 104 LYS CA C 56.985 0.120 1 1057 104 104 LYS CB C 33.410 0.032 1 1058 104 104 LYS CG C 24.372 0.000 1 1059 104 104 LYS CD C 28.672 0.070 1 1060 104 104 LYS CE C 41.621 0.000 1 1061 104 104 LYS N N 125.399 0.000 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 237,239 346,347 406,407 502,503 507,781 614,615 694,695 708,709 811,812 927,929 stop_ save_