data_5722 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignmens of Ca2+/C-terminal Domain of Caltractin (1H, 13C, and 15N) in Complex with the Cdc31p-Binding Domain from Kar1p (1H) ; _BMRB_accession_number 5722 _BMRB_flat_file_name bmr5722.str _Entry_type original _Submission_date 2003-03-10 _Accession_date 2003-03-10 _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 Hu Haitao . . 2 Chazin Walter J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 590 "13C chemical shifts" 317 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-06-25 original author . stop_ _Original_release_date 2003-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unique Features in the C-terminal Domain Provide Caltractin with Target Specificity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22727205 _PubMed_ID 12842464 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Haitao . . 2 Chazin Walter J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 330 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 473 _Page_last 484 _Year 2003 _Details . loop_ _Keyword caltractin centrin kar1p 'caltractin/kar1p complex' 'calcium signaling' stop_ save_ ################################## # Molecular system description # ################################## save_Ca2-CRC-C_-_K19_complex _Saveframe_category molecular_system _Mol_system_name 'complex between Ca2+/C-terminal domain of caltractin and 19-resiude peptide from Kar1p' _Abbreviation_common 'Ca2+/CRC-C - K19 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal domain of caltractin' $CRC-C '19-residue Kar1p peptide' $K19 'CALCIUM (II) ION' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomeric _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CRC-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminal domain of caltractin' _Abbreviation_common CRC-C _Molecular_mass 8966 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; GSGERDSREEILKAFRLFDD DNSGTITIKDLRRVAKELGE NLTEEELQEMIAEADRNDDN EIDEDEFIRIMKKTSLF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 95 GLY 4 96 GLU 5 97 ARG 6 98 ASP 7 99 SER 8 100 ARG 9 101 GLU 10 102 GLU 11 103 ILE 12 104 LEU 13 105 LYS 14 106 ALA 15 107 PHE 16 108 ARG 17 109 LEU 18 110 PHE 19 111 ASP 20 112 ASP 21 113 ASP 22 114 ASN 23 115 SER 24 116 GLY 25 117 THR 26 118 ILE 27 119 THR 28 120 ILE 29 121 LYS 30 122 ASP 31 123 LEU 32 124 ARG 33 125 ARG 34 126 VAL 35 127 ALA 36 128 LYS 37 129 GLU 38 130 LEU 39 131 GLY 40 132 GLU 41 133 ASN 42 134 LEU 43 135 THR 44 136 GLU 45 137 GLU 46 138 GLU 47 139 LEU 48 140 GLN 49 141 GLU 50 142 MET 51 143 ILE 52 144 ALA 53 145 GLU 54 146 ALA 55 147 ASP 56 148 ARG 57 149 ASN 58 150 ASP 59 151 ASP 60 152 ASN 61 153 GLU 62 154 ILE 63 155 ASP 64 156 GLU 65 157 ASP 66 158 GLU 67 159 PHE 68 160 ILE 69 161 ARG 70 162 ILE 71 163 MET 72 164 LYS 73 165 LYS 74 166 THR 75 167 SER 76 168 LEU 77 169 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1OQP "Structure Of The Ca2+C-Terminal Domain Of Caltractin In Complex With The Cdc31p-Binding Domain From Kar1p" 100.00 19 100.00 100.00 8.67e-03 DBJ GAA25914 "K7_Kar1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 433 100.00 100.00 5.51e-03 EMBL CAA96082 "KAR1 [Saccharomyces cerevisiae]" 100.00 433 100.00 100.00 5.30e-03 EMBL CAY82415 "Kar1p [Saccharomyces cerevisiae EC1118]" 100.00 433 100.00 100.00 5.10e-03 GB AAA34716 "KAR1 [Saccharomyces cerevisiae]" 100.00 433 100.00 100.00 5.30e-03 GB AAT92901 "YNL188W [Saccharomyces cerevisiae]" 100.00 433 100.00 100.00 5.41e-03 GB AHY76913 "Kar1p [Saccharomyces cerevisiae YJM993]" 100.00 433 100.00 100.00 5.30e-03 GB EDN62631 "karyogamy protein [Saccharomyces cerevisiae YJM789]" 100.00 433 100.00 100.00 5.30e-03 GB EDV12432 "cell division control protein KAR1 [Saccharomyces cerevisiae RM11-1a]" 100.00 433 100.00 100.00 5.30e-03 REF NP_014211 "Kar1p [Saccharomyces cerevisiae S288c]" 100.00 433 100.00 100.00 5.30e-03 SP P11927 "RecName: Full=Cell division control protein KAR1 [Saccharomyces cerevisiae S288c]" 100.00 433 100.00 100.00 5.30e-03 TPG DAA10365 "TPA: Kar1p [Saccharomyces cerevisiae S288c]" 100.00 433 100.00 100.00 5.30e-03 stop_ save_ save_K19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '19-residue cdc31p-binding domain from Kar1p' _Abbreviation_common K19 _Molecular_mass 2492 _Mol_thiol_state 'not present' _Details . _Residue_count 19 _Mol_residue_sequence KKRELIESKWHRLLFHDKK loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 ARG 4 GLU 5 LEU 6 ILE 7 GLU 8 SER 9 LYS 10 TRP 11 HIS 12 ARG 13 LEU 14 LEU 15 PHE 16 HIS 17 ASP 18 LYS 19 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF NP_014211 'Essential protein involved in karyogamy during mating and in spindle pole body duplication during mitosis, localizes to the half-bridge of the spindle pole body, interacts with Spc72p during karyogamy, also interacts with Cdc31p; Kar1p [Saccharomyces cerevisiae]' 100.00 433 100.00 100.00 1.43e-02 SWISS-PROT P11927 'Cell division control protein KAR1' 100.00 433 100.00 100.00 1.43e-02 GenBank EDN62631 'karyogamy protein [Saccharomyces cerevisiae YJM789]' 100.00 433 100.00 100.00 1.43e-02 GenBank EDV12432 'cell division control protein KAR1 [Saccharomyces cerevisiae RM11-1a]' 100.00 433 100.00 100.00 1.43e-02 GenBank AAA34716 KAR1 100.00 433 100.00 100.00 1.43e-02 GenBank AAT92901 'YNL188W [Saccharomyces cerevisiae]' 100.00 433 100.00 100.00 1.46e-02 PDB 1OQP 'Structure Of The Ca2+C-Terminal Domain Of Caltractin In Complex With The Cdc31p-Binding Domain From Kar1p' 100.00 19 100.00 100.00 1.47e-01 EMBL CAA96082 'KAR1 [Saccharomyces cerevisiae]' 100.00 433 100.00 100.00 1.43e-02 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CRC-C 'green algae' 3055 Eukaryota . Chlamydomonas reinhardtii $K19 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 $CRC-C 'recombinant technology' 'E. coli' . . . . $K19 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CRC-C 1.0 mM '[U-13C; U-15N]' $K19 1.2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'C-terminal domain of caltractin' _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 GLY CA C 43.50 0.40 1 2 . 1 GLY HA2 H 3.88 0.03 1 3 . 1 GLY HA3 H 3.88 0.03 1 4 . 2 SER C C 175.21 0.40 1 5 . 2 SER CA C 58.62 0.40 1 6 . 2 SER CB C 63.90 0.40 1 7 . 2 SER HA H 4.52 0.03 1 8 . 2 SER HB2 H 3.92 0.03 2 9 . 2 SER HB3 H 3.89 0.03 2 10 . 3 GLY C C 174.45 0.40 1 11 . 3 GLY CA C 45.49 0.40 1 12 . 3 GLY H H 8.71 0.03 1 13 . 3 GLY HA2 H 3.99 0.03 1 14 . 3 GLY HA3 H 3.99 0.03 1 15 . 3 GLY N N 112.17 0.20 1 16 . 4 GLU C C 177.02 0.40 1 17 . 4 GLU CA C 56.81 0.40 1 18 . 4 GLU CB C 30.38 0.40 1 19 . 4 GLU CG C 36.48 0.40 1 20 . 4 GLU H H 8.32 0.03 1 21 . 4 GLU HA H 4.29 0.03 1 22 . 4 GLU HB2 H 1.98 0.03 2 23 . 4 GLU HB3 H 2.07 0.03 2 24 . 4 GLU HG2 H 2.26 0.03 1 25 . 4 GLU HG3 H 2.26 0.03 1 26 . 4 GLU N N 121.32 0.20 1 27 . 5 ARG C C 176.15 0.40 1 28 . 5 ARG CA C 56.65 0.40 1 29 . 5 ARG CB C 30.72 0.40 1 30 . 5 ARG CD C 43.36 0.40 1 31 . 5 ARG CG C 27.07 0.40 1 32 . 5 ARG H H 8.48 0.03 1 33 . 5 ARG HA H 4.28 0.03 1 34 . 5 ARG HB2 H 1.83 0.03 1 35 . 5 ARG HB3 H 1.83 0.03 1 36 . 5 ARG HD2 H 3.18 0.03 1 37 . 5 ARG HD3 H 3.18 0.03 1 38 . 5 ARG HG2 H 1.62 0.03 1 39 . 5 ARG HG3 H 1.62 0.03 1 40 . 5 ARG N N 122.36 0.20 1 41 . 6 ASP C C 176.84 0.40 1 42 . 6 ASP CA C 54.12 0.40 1 43 . 6 ASP CB C 41.27 0.40 1 44 . 6 ASP H H 8.47 0.03 1 45 . 6 ASP HA H 4.65 0.03 1 46 . 6 ASP HB2 H 2.70 0.03 2 47 . 6 ASP HB3 H 2.76 0.03 2 48 . 6 ASP N N 121.99 0.20 1 49 . 7 SER C C 175.41 0.40 1 50 . 7 SER CA C 59.42 0.40 1 51 . 7 SER CB C 63.71 0.40 1 52 . 7 SER H H 8.35 0.03 1 53 . 7 SER HA H 4.42 0.03 1 54 . 7 SER HB2 H 4.03 0.03 2 55 . 7 SER HB3 H 3.98 0.03 2 56 . 7 SER N N 118.41 0.20 1 57 . 8 ARG C C 177.70 0.40 1 58 . 8 ARG CA C 59.82 0.40 1 59 . 8 ARG CB C 30.12 0.40 1 60 . 8 ARG CD C 43.17 0.40 1 61 . 8 ARG CG C 28.02 0.40 1 62 . 8 ARG H H 8.41 0.03 1 63 . 8 ARG HA H 3.86 0.03 1 64 . 8 ARG HB2 H 1.88 0.03 1 65 . 8 ARG HB3 H 1.88 0.03 1 66 . 8 ARG HD2 H 3.18 0.03 1 67 . 8 ARG HD3 H 3.18 0.03 1 68 . 8 ARG HG2 H 1.53 0.03 1 69 . 8 ARG HG3 H 1.53 0.03 1 70 . 8 ARG N N 123.39 0.20 1 71 . 9 GLU C C 179.45 0.40 1 72 . 9 GLU CA C 59.67 0.40 1 73 . 9 GLU CB C 29.27 0.40 1 74 . 9 GLU CG C 36.52 0.40 1 75 . 9 GLU H H 8.34 0.03 1 76 . 9 GLU HA H 3.97 0.03 1 77 . 9 GLU HB2 H 2.07 0.03 1 78 . 9 GLU HB3 H 2.07 0.03 1 79 . 9 GLU HG2 H 2.33 0.03 1 80 . 9 GLU HG3 H 2.33 0.03 1 81 . 9 GLU N N 117.90 0.20 1 82 . 10 GLU C C 179.60 0.40 1 83 . 10 GLU CA C 59.39 0.40 1 84 . 10 GLU CB C 29.55 0.40 1 85 . 10 GLU CG C 36.82 0.40 1 86 . 10 GLU H H 7.99 0.03 1 87 . 10 GLU HA H 4.09 0.03 1 88 . 10 GLU HB2 H 2.21 0.03 1 89 . 10 GLU HB3 H 2.21 0.03 1 90 . 10 GLU HG2 H 2.44 0.03 1 91 . 10 GLU HG3 H 2.44 0.03 1 92 . 10 GLU N N 119.63 0.20 1 93 . 11 ILE C C 178.59 0.40 1 94 . 11 ILE CA C 65.42 0.40 1 95 . 11 ILE CB C 37.42 0.40 1 96 . 11 ILE CD1 C 14.01 0.40 1 97 . 11 ILE CG1 C 29.32 0.40 1 98 . 11 ILE CG2 C 19.49 0.40 1 99 . 11 ILE H H 8.11 0.03 1 100 . 11 ILE HA H 3.40 0.03 1 101 . 11 ILE HB H 1.81 0.03 1 102 . 11 ILE HD1 H 0.66 0.03 1 103 . 11 ILE HG12 H 1.51 0.03 2 104 . 11 ILE HG13 H 0.27 0.03 2 105 . 11 ILE HG2 H 0.84 0.03 1 106 . 11 ILE N N 122.24 0.20 1 107 . 12 LEU C C 179.46 0.40 1 108 . 12 LEU CA C 57.52 0.40 1 109 . 12 LEU CB C 40.72 0.40 1 110 . 12 LEU CD1 C 25.14 0.40 1 111 . 12 LEU CD2 C 22.12 0.40 1 112 . 12 LEU CG C 26.92 0.40 1 113 . 12 LEU H H 8.37 0.03 1 114 . 12 LEU HA H 4.19 0.03 1 115 . 12 LEU HB2 H 1.88 0.03 2 116 . 12 LEU HB3 H 1.51 0.03 2 117 . 12 LEU HD1 H 0.81 0.03 1 118 . 12 LEU HD2 H 0.70 0.03 1 119 . 12 LEU HG H 1.76 0.03 1 120 . 12 LEU N N 120.53 0.20 1 121 . 13 LYS C C 179.47 0.40 1 122 . 13 LYS CA C 60.05 0.40 1 123 . 13 LYS CB C 32.47 0.40 1 124 . 13 LYS CD C 30.02 0.40 1 125 . 13 LYS CE C 41.90 0.40 1 126 . 13 LYS CG C 25.67 0.40 1 127 . 13 LYS H H 7.82 0.03 1 128 . 13 LYS HA H 3.99 0.03 1 129 . 13 LYS HB2 H 2.00 0.03 2 130 . 13 LYS HB3 H 1.93 0.03 2 131 . 13 LYS HD2 H 1.73 0.03 1 132 . 13 LYS HD3 H 1.73 0.03 1 133 . 13 LYS HE2 H 2.98 0.03 1 134 . 13 LYS HE3 H 2.98 0.03 1 135 . 13 LYS HG2 H 1.69 0.03 2 136 . 13 LYS HG3 H 1.43 0.03 2 137 . 13 LYS N N 120.59 0.20 1 138 . 14 ALA C C 178.63 0.40 1 139 . 14 ALA CA C 54.72 0.40 1 140 . 14 ALA CB C 17.82 0.40 1 141 . 14 ALA H H 7.52 0.03 1 142 . 14 ALA HA H 4.24 0.03 1 143 . 14 ALA HB H 1.81 0.03 1 144 . 14 ALA N N 122.74 0.20 1 145 . 15 PHE C C 177.29 0.40 1 146 . 15 PHE CA C 61.64 0.40 1 147 . 15 PHE CB C 39.22 0.40 1 148 . 15 PHE H H 8.35 0.03 1 149 . 15 PHE HA H 3.07 0.03 1 150 . 15 PHE HB2 H 3.26 0.03 2 151 . 15 PHE HB3 H 2.78 0.03 2 152 . 15 PHE HD1 H 6.59 0.03 3 153 . 15 PHE HE1 H 7.02 0.03 3 154 . 15 PHE HZ H 7.13 0.03 1 155 . 15 PHE N N 120.07 0.20 1 156 . 16 ARG C C 177.80 0.40 1 157 . 16 ARG CA C 58.22 0.40 1 158 . 16 ARG CB C 30.04 0.40 1 159 . 16 ARG CD C 43.52 0.40 1 160 . 16 ARG CG C 28.42 0.40 1 161 . 16 ARG H H 7.93 0.03 1 162 . 16 ARG HA H 3.85 0.03 1 163 . 16 ARG HB2 H 1.92 0.03 1 164 . 16 ARG HB3 H 1.92 0.03 1 165 . 16 ARG HD2 H 3.29 0.03 2 166 . 16 ARG HD3 H 3.21 0.03 2 167 . 16 ARG HG2 H 1.86 0.03 2 168 . 16 ARG HG3 H 2.00 0.03 2 169 . 16 ARG N N 116.16 0.20 1 170 . 17 LEU C C 178.35 0.40 1 171 . 17 LEU CA C 57.46 0.40 1 172 . 17 LEU CB C 41.35 0.40 1 173 . 17 LEU CD1 C 24.58 0.40 1 174 . 17 LEU CD2 C 24.10 0.40 1 175 . 17 LEU CG C 26.86 0.40 1 176 . 17 LEU H H 7.29 0.03 1 177 . 17 LEU HA H 3.95 0.03 1 178 . 17 LEU HB2 H 1.57 0.03 1 179 . 17 LEU HB3 H 1.57 0.03 1 180 . 17 LEU HD1 H 0.81 0.03 1 181 . 17 LEU HD2 H 0.67 0.03 1 182 . 17 LEU HG H 1.41 0.03 1 183 . 17 LEU N N 120.11 0.20 1 184 . 18 PHE C C 176.26 0.40 1 185 . 18 PHE CA C 59.82 0.40 1 186 . 18 PHE CB C 40.62 0.40 1 187 . 18 PHE H H 7.24 0.03 1 188 . 18 PHE HA H 4.18 0.03 1 189 . 18 PHE HB2 H 2.80 0.03 2 190 . 18 PHE HB3 H 2.72 0.03 2 191 . 18 PHE HD1 H 7.24 0.03 3 192 . 18 PHE HE1 H 7.35 0.03 3 193 . 18 PHE HZ H 7.30 0.03 1 194 . 18 PHE N N 115.52 0.20 1 195 . 19 ASP CB C 38.86 0.40 1 196 . 19 ASP H H 7.98 0.03 1 197 . 19 ASP HA H 4.75 0.03 1 198 . 19 ASP HB2 H 2.39 0.03 2 199 . 19 ASP HB3 H 1.52 0.03 2 200 . 19 ASP N N 118.59 0.20 1 201 . 20 ASP CA C 57.12 0.40 1 202 . 20 ASP CB C 41.72 0.40 1 203 . 20 ASP H H 7.77 0.03 1 204 . 20 ASP HA H 4.21 0.03 1 205 . 20 ASP HB2 H 2.70 0.03 2 206 . 20 ASP HB3 H 2.61 0.03 2 207 . 20 ASP N N 124.00 0.20 1 208 . 21 ASP C C 176.51 0.40 1 209 . 21 ASP CA C 52.07 0.40 1 210 . 21 ASP CB C 39.52 0.40 1 211 . 21 ASP HA H 4.59 0.03 1 212 . 21 ASP HB2 H 3.05 0.03 2 213 . 21 ASP HB3 H 2.60 0.03 2 214 . 22 ASN C C 175.07 0.40 1 215 . 22 ASN CA C 54.62 0.40 1 216 . 22 ASN CB C 37.67 0.40 1 217 . 22 ASN H H 8.14 0.03 1 218 . 22 ASN HA H 4.34 0.03 1 219 . 22 ASN HB2 H 3.09 0.03 2 220 . 22 ASN HB3 H 2.62 0.03 2 221 . 22 ASN HD21 H 7.54 0.03 2 222 . 22 ASN HD22 H 6.74 0.03 2 223 . 22 ASN N N 117.17 0.20 1 224 . 22 ASN ND2 N 111.31 0.03 1 225 . 23 SER C C 176.28 0.40 1 226 . 23 SER CA C 60.08 0.40 1 227 . 23 SER CB C 64.62 0.40 1 228 . 23 SER H H 8.96 0.03 1 229 . 23 SER HA H 4.37 0.03 1 230 . 23 SER HB2 H 4.24 0.03 2 231 . 23 SER HB3 H 3.87 0.03 2 232 . 23 SER N N 116.23 0.20 1 233 . 24 GLY C C 173.63 0.40 1 234 . 24 GLY CA C 45.31 0.40 1 235 . 24 GLY H H 10.74 0.03 1 236 . 24 GLY HA2 H 4.59 0.03 2 237 . 24 GLY HA3 H 3.70 0.03 2 238 . 24 GLY N N 116.66 0.20 1 239 . 25 THR C C 173.03 0.40 1 240 . 25 THR CA C 59.11 0.40 1 241 . 25 THR CB C 73.35 0.40 1 242 . 25 THR CG2 C 22.73 0.40 1 243 . 25 THR H H 7.39 0.03 1 244 . 25 THR HA H 5.20 0.03 1 245 . 25 THR HB H 3.96 0.03 1 246 . 25 THR HG2 H 1.20 0.03 1 247 . 25 THR N N 107.19 0.20 1 248 . 26 ILE C C 175.51 0.40 1 249 . 26 ILE CA C 60.54 0.40 1 250 . 26 ILE CB C 40.32 0.40 1 251 . 26 ILE CD1 C 16.19 0.40 1 252 . 26 ILE CG1 C 27.02 0.40 1 253 . 26 ILE CG2 C 17.64 0.40 1 254 . 26 ILE H H 9.60 0.03 1 255 . 26 ILE HA H 4.72 0.03 1 256 . 26 ILE HB H 1.87 0.03 1 257 . 26 ILE HD1 H 0.38 0.03 1 258 . 26 ILE HG12 H 1.15 0.03 2 259 . 26 ILE HG13 H 0.48 0.03 2 260 . 26 ILE HG2 H 0.84 0.03 1 261 . 26 ILE N N 124.76 0.20 1 262 . 27 THR C C 176.58 0.40 1 263 . 27 THR CA C 59.40 0.40 1 264 . 27 THR CB C 73.17 0.40 1 265 . 27 THR CG2 C 21.68 0.40 1 266 . 27 THR H H 9.29 0.03 1 267 . 27 THR HA H 4.96 0.03 1 268 . 27 THR HB H 4.77 0.03 1 269 . 27 THR HG2 H 1.21 0.03 1 270 . 27 THR N N 116.96 0.20 1 271 . 28 ILE C C 175.72 0.40 1 272 . 28 ILE CA C 64.62 0.40 1 273 . 28 ILE CB C 37.92 0.40 1 274 . 28 ILE CD1 C 14.82 0.40 1 275 . 28 ILE CG1 C 30.22 0.40 1 276 . 28 ILE CG2 C 17.27 0.40 1 277 . 28 ILE H H 9.41 0.03 1 278 . 28 ILE HA H 3.90 0.03 1 279 . 28 ILE HB H 1.89 0.03 1 280 . 28 ILE HD1 H 0.90 0.03 1 281 . 28 ILE HG12 H 1.39 0.03 2 282 . 28 ILE HG13 H 1.35 0.03 2 283 . 28 ILE HG2 H 1.03 0.03 1 284 . 28 ILE N N 121.75 0.20 1 285 . 29 LYS C C 179.34 0.40 1 286 . 29 LYS CA C 59.70 0.40 1 287 . 29 LYS CB C 32.40 0.40 1 288 . 29 LYS CD C 29.32 0.40 1 289 . 29 LYS CE C 41.86 0.40 1 290 . 29 LYS CG C 25.32 0.40 1 291 . 29 LYS H H 7.49 0.03 1 292 . 29 LYS HA H 3.98 0.03 1 293 . 29 LYS HB2 H 1.79 0.03 1 294 . 29 LYS HB3 H 1.79 0.03 1 295 . 29 LYS HD2 H 1.69 0.03 1 296 . 29 LYS HD3 H 1.69 0.03 1 297 . 29 LYS HE2 H 2.99 0.03 1 298 . 29 LYS HE3 H 2.99 0.03 1 299 . 29 LYS HG2 H 1.41 0.03 2 300 . 29 LYS HG3 H 1.49 0.03 2 301 . 29 LYS N N 120.93 0.20 1 302 . 30 ASP C C 177.94 0.40 1 303 . 30 ASP CA C 57.15 0.40 1 304 . 30 ASP CB C 42.05 0.40 1 305 . 30 ASP H H 7.38 0.03 1 306 . 30 ASP HA H 4.58 0.03 1 307 . 30 ASP HB2 H 3.47 0.03 2 308 . 30 ASP HB3 H 3.20 0.03 2 309 . 30 ASP N N 119.74 0.20 1 310 . 31 LEU C C 178.08 0.40 1 311 . 31 LEU CA C 58.20 0.40 1 312 . 31 LEU CB C 42.51 0.40 1 313 . 31 LEU CD1 C 26.03 0.40 1 314 . 31 LEU CD2 C 23.37 0.40 1 315 . 31 LEU CG C 27.20 0.40 1 316 . 31 LEU H H 7.59 0.03 1 317 . 31 LEU HA H 3.95 0.03 1 318 . 31 LEU HB2 H 1.36 0.03 2 319 . 31 LEU HB3 H 1.79 0.03 2 320 . 31 LEU HD1 H 0.68 0.03 1 321 . 31 LEU HD2 H 0.53 0.03 1 322 . 31 LEU HG H 1.59 0.03 1 323 . 31 LEU N N 118.23 0.20 1 324 . 32 ARG C C 179.10 0.40 1 325 . 32 ARG CA C 59.54 0.40 1 326 . 32 ARG CB C 30.96 0.40 1 327 . 32 ARG CD C 43.54 0.40 1 328 . 32 ARG CG C 28.02 0.40 1 329 . 32 ARG H H 8.43 0.03 1 330 . 32 ARG HA H 3.81 0.03 1 331 . 32 ARG HB2 H 1.84 0.03 1 332 . 32 ARG HB3 H 1.84 0.03 1 333 . 32 ARG HD2 H 3.11 0.03 2 334 . 32 ARG HD3 H 3.21 0.03 2 335 . 32 ARG HG2 H 1.74 0.03 2 336 . 32 ARG HG3 H 1.60 0.03 2 337 . 32 ARG N N 117.70 0.20 1 338 . 33 ARG C C 178.82 0.40 1 339 . 33 ARG CA C 59.58 0.40 1 340 . 33 ARG CB C 30.19 0.40 1 341 . 33 ARG CD C 42.99 0.40 1 342 . 33 ARG CG C 28.22 0.40 1 343 . 33 ARG H H 7.46 0.03 1 344 . 33 ARG HA H 4.04 0.03 1 345 . 33 ARG HB2 H 2.03 0.03 1 346 . 33 ARG HB3 H 2.03 0.03 1 347 . 33 ARG HD2 H 3.31 0.03 2 348 . 33 ARG HD3 H 3.23 0.03 2 349 . 33 ARG HG2 H 1.56 0.03 2 350 . 33 ARG HG3 H 1.77 0.03 2 351 . 33 ARG N N 119.58 0.20 1 352 . 34 VAL C C 177.69 0.40 1 353 . 34 VAL CA C 66.56 0.40 1 354 . 34 VAL CB C 32.07 0.40 1 355 . 34 VAL CG1 C 21.68 0.40 1 356 . 34 VAL CG2 C 23.34 0.40 1 357 . 34 VAL H H 8.32 0.03 1 358 . 34 VAL HA H 3.62 0.03 1 359 . 34 VAL HB H 2.00 0.03 1 360 . 34 VAL HG1 H 0.77 0.03 1 361 . 34 VAL HG2 H 0.98 0.03 1 362 . 34 VAL N N 120.86 0.20 1 363 . 35 ALA C C 179.33 0.40 1 364 . 35 ALA CA C 56.14 0.40 1 365 . 35 ALA CB C 17.61 0.40 1 366 . 35 ALA H H 8.59 0.03 1 367 . 35 ALA HA H 3.80 0.03 1 368 . 35 ALA HB H 1.49 0.03 1 369 . 35 ALA N N 120.96 0.20 1 370 . 36 LYS C C 180.63 0.40 1 371 . 36 LYS CA C 59.14 0.40 1 372 . 36 LYS CB C 32.22 0.40 1 373 . 36 LYS CD C 29.32 0.40 1 374 . 36 LYS CE C 41.90 0.40 1 375 . 36 LYS CG C 25.12 0.40 1 376 . 36 LYS H H 7.58 0.03 1 377 . 36 LYS HA H 4.14 0.03 1 378 . 36 LYS HB2 H 2.00 0.03 1 379 . 36 LYS HB3 H 2.00 0.03 1 380 . 36 LYS HD2 H 1.72 0.03 1 381 . 36 LYS HD3 H 1.72 0.03 1 382 . 36 LYS HE2 H 3.00 0.03 1 383 . 36 LYS HE3 H 3.00 0.03 1 384 . 36 LYS HG2 H 1.56 0.03 2 385 . 36 LYS HG3 H 1.47 0.03 2 386 . 36 LYS N N 116.99 0.20 1 387 . 37 GLU C C 178.92 0.40 1 388 . 37 GLU CA C 59.24 0.40 1 389 . 37 GLU CB C 29.41 0.40 1 390 . 37 GLU CG C 36.32 0.40 1 391 . 37 GLU H H 8.28 0.03 1 392 . 37 GLU HA H 4.00 0.03 1 393 . 37 GLU HB2 H 2.08 0.03 2 394 . 37 GLU HB3 H 2.21 0.03 2 395 . 37 GLU HG2 H 2.29 0.03 2 396 . 37 GLU HG3 H 2.39 0.03 2 397 . 37 GLU N N 122.31 0.20 1 398 . 38 LEU C C 177.38 0.40 1 399 . 38 LEU CA C 54.92 0.40 1 400 . 38 LEU CB C 42.47 0.40 1 401 . 38 LEU CD1 C 26.52 0.40 1 402 . 38 LEU CD2 C 22.37 0.40 1 403 . 38 LEU CG C 26.72 0.40 1 404 . 38 LEU H H 8.04 0.03 1 405 . 38 LEU HA H 4.19 0.03 1 406 . 38 LEU HB2 H 1.35 0.03 2 407 . 38 LEU HB3 H 1.63 0.03 2 408 . 38 LEU HD1 H 0.79 0.03 1 409 . 38 LEU HD2 H 0.65 0.03 1 410 . 38 LEU HG H 1.82 0.03 1 411 . 38 LEU N N 117.11 0.20 1 412 . 39 GLY C C 175.07 0.40 1 413 . 39 GLY CA C 46.07 0.40 1 414 . 39 GLY H H 7.81 0.03 1 415 . 39 GLY HA2 H 4.01 0.03 2 416 . 39 GLY HA3 H 3.81 0.03 2 417 . 39 GLY N N 108.77 0.20 1 418 . 40 GLU C C 175.93 0.40 1 419 . 40 GLU CA C 54.79 0.40 1 420 . 40 GLU CB C 30.95 0.40 1 421 . 40 GLU CG C 35.39 0.40 1 422 . 40 GLU H H 8.13 0.03 1 423 . 40 GLU HA H 4.36 0.03 1 424 . 40 GLU HB2 H 1.89 0.03 2 425 . 40 GLU HB3 H 1.65 0.03 2 426 . 40 GLU HG2 H 2.12 0.03 1 427 . 40 GLU HG3 H 2.12 0.03 1 428 . 40 GLU N N 119.84 0.20 1 429 . 41 ASN C C 174.84 0.40 1 430 . 41 ASN CA C 52.84 0.40 1 431 . 41 ASN CB C 37.73 0.40 1 432 . 41 ASN H H 8.86 0.03 1 433 . 41 ASN HA H 4.69 0.03 1 434 . 41 ASN HB2 H 2.78 0.03 2 435 . 41 ASN HB3 H 2.71 0.03 2 436 . 41 ASN HD21 H 7.56 0.03 2 437 . 41 ASN HD22 H 6.80 0.03 2 438 . 41 ASN N N 124.44 0.20 1 439 . 41 ASN ND2 N 111.57 0.03 1 440 . 42 LEU C C 177.16 0.40 1 441 . 42 LEU CA C 54.20 0.40 1 442 . 42 LEU CB C 44.22 0.40 1 443 . 42 LEU CD1 C 26.74 0.40 1 444 . 42 LEU CD2 C 24.81 0.40 1 445 . 42 LEU CG C 27.99 0.40 1 446 . 42 LEU H H 7.58 0.03 1 447 . 42 LEU HA H 4.68 0.03 1 448 . 42 LEU HB2 H 1.34 0.03 2 449 . 42 LEU HB3 H 1.30 0.03 2 450 . 42 LEU HD1 H 0.67 0.03 1 451 . 42 LEU HD2 H 0.76 0.03 1 452 . 42 LEU HG H 1.49 0.03 1 453 . 42 LEU N N 125.29 0.20 1 454 . 43 THR C C 175.18 0.40 1 455 . 43 THR CA C 60.59 0.40 1 456 . 43 THR CB C 71.43 0.40 1 457 . 43 THR CG2 C 21.79 0.40 1 458 . 43 THR H H 9.41 0.03 1 459 . 43 THR HA H 4.38 0.03 1 460 . 43 THR HB H 4.76 0.03 1 461 . 43 THR HG2 H 1.33 0.03 1 462 . 43 THR N N 116.41 0.20 1 463 . 44 GLU C C 178.69 0.40 1 464 . 44 GLU CA C 59.82 0.40 1 465 . 44 GLU CB C 29.13 0.40 1 466 . 44 GLU CG C 35.72 0.40 1 467 . 44 GLU H H 8.86 0.03 1 468 . 44 GLU HA H 3.94 0.03 1 469 . 44 GLU HB2 H 2.00 0.03 2 470 . 44 GLU HB3 H 2.06 0.03 2 471 . 44 GLU HG2 H 2.32 0.03 2 472 . 44 GLU HG3 H 2.36 0.03 2 473 . 44 GLU N N 121.30 0.20 1 474 . 45 GLU C C 179.64 0.40 1 475 . 45 GLU CA C 60.45 0.40 1 476 . 45 GLU CB C 29.01 0.40 1 477 . 45 GLU CG C 37.42 0.40 1 478 . 45 GLU H H 8.56 0.03 1 479 . 45 GLU HA H 3.95 0.03 1 480 . 45 GLU HB2 H 2.04 0.03 2 481 . 45 GLU HB3 H 1.92 0.03 2 482 . 45 GLU HG2 H 2.38 0.03 2 483 . 45 GLU HG3 H 2.25 0.03 2 484 . 45 GLU N N 118.09 0.20 1 485 . 46 GLU C C 179.43 0.40 1 486 . 46 GLU CA C 59.44 0.40 1 487 . 46 GLU CB C 30.49 0.40 1 488 . 46 GLU CG C 38.60 0.40 1 489 . 46 GLU H H 7.80 0.03 1 490 . 46 GLU HA H 3.92 0.03 1 491 . 46 GLU HB2 H 2.44 0.03 2 492 . 46 GLU HB3 H 1.64 0.03 2 493 . 46 GLU HG2 H 2.07 0.03 2 494 . 46 GLU HG3 H 2.45 0.03 2 495 . 46 GLU N N 121.26 0.20 1 496 . 47 LEU C C 179.10 0.40 1 497 . 47 LEU CA C 57.80 0.40 1 498 . 47 LEU CB C 41.57 0.40 1 499 . 47 LEU CD1 C 26.32 0.40 1 500 . 47 LEU CD2 C 24.02 0.40 1 501 . 47 LEU CG C 26.05 0.40 1 502 . 47 LEU H H 8.25 0.03 1 503 . 47 LEU HA H 3.95 0.03 1 504 . 47 LEU HB2 H 2.05 0.03 2 505 . 47 LEU HB3 H 1.14 0.03 2 506 . 47 LEU HD1 H 0.71 0.03 1 507 . 47 LEU HD2 H 0.61 0.03 1 508 . 47 LEU HG H 1.75 0.03 1 509 . 47 LEU N N 120.29 0.20 1 510 . 48 GLN C C 179.34 0.40 1 511 . 48 GLN CA C 58.86 0.40 1 512 . 48 GLN CB C 27.73 0.40 1 513 . 48 GLN CG C 33.70 0.40 1 514 . 48 GLN H H 8.31 0.03 1 515 . 48 GLN HA H 3.92 0.03 1 516 . 48 GLN HB2 H 2.18 0.03 2 517 . 48 GLN HB3 H 2.11 0.03 2 518 . 48 GLN HE21 H 7.48 0.03 2 519 . 48 GLN HE22 H 6.91 0.03 2 520 . 48 GLN HG2 H 2.51 0.03 2 521 . 48 GLN HG3 H 2.42 0.03 2 522 . 48 GLN N N 118.31 0.20 1 523 . 48 GLN NE2 N 110.74 0.03 1 524 . 49 GLU C C 179.10 0.40 1 525 . 49 GLU CA C 59.26 0.40 1 526 . 49 GLU CB C 29.66 0.40 1 527 . 49 GLU CG C 36.49 0.40 1 528 . 49 GLU H H 7.99 0.03 1 529 . 49 GLU HA H 4.09 0.03 1 530 . 49 GLU HB2 H 2.09 0.03 2 531 . 49 GLU HB3 H 2.21 0.03 2 532 . 49 GLU HG2 H 2.48 0.03 2 533 . 49 GLU HG3 H 2.23 0.03 2 534 . 49 GLU N N 121.28 0.20 1 535 . 50 MET C C 179.57 0.40 1 536 . 50 MET CA C 59.66 0.40 1 537 . 50 MET CB C 33.42 0.40 1 538 . 50 MET CE C 15.47 0.40 1 539 . 50 MET CG C 33.02 0.40 1 540 . 50 MET H H 7.76 0.03 1 541 . 50 MET HA H 4.05 0.03 1 542 . 50 MET HB2 H 1.43 0.03 2 543 . 50 MET HB3 H 2.02 0.03 2 544 . 50 MET HE H 0.45 0.03 1 545 . 50 MET HG2 H 1.72 0.03 2 546 . 50 MET HG3 H 2.47 0.03 2 547 . 50 MET N N 120.15 0.20 1 548 . 51 ILE C C 177.44 0.40 1 549 . 51 ILE CA C 63.77 0.40 1 550 . 51 ILE CB C 36.34 0.40 1 551 . 51 ILE CD1 C 10.99 0.40 1 552 . 51 ILE CG1 C 27.73 0.40 1 553 . 51 ILE CG2 C 16.22 0.40 1 554 . 51 ILE H H 7.57 0.03 1 555 . 51 ILE HA H 3.79 0.03 1 556 . 51 ILE HB H 2.20 0.03 1 557 . 51 ILE HD1 H 0.69 0.03 1 558 . 51 ILE HG12 H 1.55 0.03 2 559 . 51 ILE HG13 H 1.38 0.03 2 560 . 51 ILE HG2 H 0.82 0.03 1 561 . 51 ILE N N 119.47 0.20 1 562 . 52 ALA C C 180.30 0.40 1 563 . 52 ALA CA C 54.99 0.40 1 564 . 52 ALA CB C 18.30 0.40 1 565 . 52 ALA H H 8.38 0.03 1 566 . 52 ALA HA H 4.24 0.03 1 567 . 52 ALA HB H 1.54 0.03 1 568 . 52 ALA N N 121.46 0.20 1 569 . 53 GLU C C 177.47 0.40 1 570 . 53 GLU CA C 58.40 0.40 1 571 . 53 GLU CB C 30.43 0.40 1 572 . 53 GLU CG C 36.49 0.40 1 573 . 53 GLU H H 8.12 0.03 1 574 . 53 GLU HA H 4.10 0.03 1 575 . 53 GLU HB2 H 2.18 0.03 2 576 . 53 GLU HB3 H 2.29 0.03 2 577 . 53 GLU HG2 H 2.44 0.03 2 578 . 53 GLU HG3 H 2.36 0.03 2 579 . 53 GLU N N 115.77 0.20 1 580 . 54 ALA C C 177.23 0.40 1 581 . 54 ALA CA C 51.87 0.40 1 582 . 54 ALA CB C 21.38 0.40 1 583 . 54 ALA H H 7.33 0.03 1 584 . 54 ALA HA H 4.41 0.03 1 585 . 54 ALA HB H 1.41 0.03 1 586 . 54 ALA N N 119.12 0.20 1 587 . 55 ASP C C 176.73 0.40 1 588 . 55 ASP CA C 55.18 0.40 1 589 . 55 ASP CB C 40.84 0.40 1 590 . 55 ASP H H 8.30 0.03 1 591 . 55 ASP HA H 4.36 0.03 1 592 . 55 ASP HB2 H 2.88 0.03 2 593 . 55 ASP HB3 H 2.67 0.03 2 594 . 55 ASP N N 120.10 0.20 1 595 . 56 ARG C C 176.65 0.40 1 596 . 56 ARG CA C 55.86 0.40 1 597 . 56 ARG CB C 31.68 0.40 1 598 . 56 ARG CD C 43.00 0.40 1 599 . 56 ARG CG C 27.12 0.40 1 600 . 56 ARG H H 8.94 0.03 1 601 . 56 ARG HA H 4.57 0.03 1 602 . 56 ARG HB2 H 1.82 0.03 2 603 . 56 ARG HB3 H 2.12 0.03 2 604 . 56 ARG HD2 H 3.31 0.03 2 605 . 56 ARG HD3 H 3.21 0.03 2 606 . 56 ARG HG2 H 1.74 0.03 2 607 . 56 ARG HG3 H 1.81 0.03 2 608 . 56 ARG N N 126.71 0.20 1 609 . 57 ASN C C 174.61 0.40 1 610 . 57 ASN CA C 51.75 0.40 1 611 . 57 ASN CB C 37.32 0.40 1 612 . 57 ASN H H 8.03 0.03 1 613 . 57 ASN HA H 4.89 0.03 1 614 . 57 ASN HB2 H 3.23 0.03 2 615 . 57 ASN HB3 H 2.69 0.03 2 616 . 57 ASN HD21 H 7.83 0.03 2 617 . 57 ASN HD22 H 6.68 0.03 2 618 . 57 ASN N N 117.87 0.20 1 619 . 57 ASN ND2 N 112.53 0.03 1 620 . 58 ASP C C 174.76 0.40 1 621 . 58 ASP CA C 56.02 0.40 1 622 . 58 ASP CB C 39.85 0.40 1 623 . 58 ASP H H 8.05 0.03 1 624 . 58 ASP HA H 4.39 0.03 1 625 . 58 ASP HB2 H 2.99 0.03 2 626 . 58 ASP HB3 H 2.55 0.03 2 627 . 58 ASP N N 117.11 0.20 1 628 . 59 ASP C C 177.27 0.40 1 629 . 59 ASP CA C 52.72 0.40 1 630 . 59 ASP CB C 40.78 0.40 1 631 . 59 ASP H H 8.22 0.03 1 632 . 59 ASP HA H 4.78 0.03 1 633 . 59 ASP HB2 H 3.11 0.03 2 634 . 59 ASP HB3 H 2.38 0.03 2 635 . 59 ASP N N 117.66 0.20 1 636 . 60 ASN C C 172.71 0.40 1 637 . 60 ASN CA C 54.87 0.40 1 638 . 60 ASN CB C 38.16 0.40 1 639 . 60 ASN H H 10.03 0.03 1 640 . 60 ASN HA H 3.95 0.03 1 641 . 60 ASN HB2 H 3.13 0.03 2 642 . 60 ASN HB3 H 2.97 0.03 2 643 . 60 ASN HD21 H 7.49 0.03 2 644 . 60 ASN HD22 H 6.95 0.03 2 645 . 60 ASN N N 117.65 0.20 1 646 . 60 ASN ND2 N 112.58 0.03 1 647 . 61 GLU C C 175.50 0.40 1 648 . 61 GLU CA C 53.92 0.40 1 649 . 61 GLU CB C 33.02 0.40 1 650 . 61 GLU CG C 36.07 0.40 1 651 . 61 GLU H H 8.04 0.03 1 652 . 61 GLU HA H 4.91 0.03 1 653 . 61 GLU HB2 H 1.77 0.03 1 654 . 61 GLU HB3 H 1.77 0.03 1 655 . 61 GLU HG2 H 2.32 0.03 2 656 . 61 GLU HG3 H 2.02 0.03 2 657 . 61 GLU N N 115.36 0.20 1 658 . 62 ILE C C 175.88 0.40 1 659 . 62 ILE CA C 58.89 0.40 1 660 . 62 ILE CB C 38.04 0.40 1 661 . 62 ILE CD1 C 13.17 0.40 1 662 . 62 ILE CG1 C 26.92 0.40 1 663 . 62 ILE CG2 C 18.41 0.40 1 664 . 62 ILE H H 9.67 0.03 1 665 . 62 ILE HA H 5.25 0.03 1 666 . 62 ILE HB H 2.26 0.03 1 667 . 62 ILE HD1 H 1.03 0.03 1 668 . 62 ILE HG12 H 1.28 0.03 2 669 . 62 ILE HG13 H 1.55 0.03 2 670 . 62 ILE HG2 H 1.16 0.03 1 671 . 62 ILE N N 125.58 0.20 1 672 . 63 ASP C C 175.73 0.40 1 673 . 63 ASP CA C 52.29 0.40 1 674 . 63 ASP CB C 41.73 0.40 1 675 . 63 ASP H H 9.20 0.03 1 676 . 63 ASP HA H 5.19 0.03 1 677 . 63 ASP HB2 H 3.39 0.03 2 678 . 63 ASP HB3 H 2.63 0.03 2 679 . 63 ASP N N 129.28 0.20 1 680 . 64 GLU C C 177.78 0.40 1 681 . 64 GLU CA C 60.74 0.40 1 682 . 64 GLU CB C 30.24 0.40 1 683 . 64 GLU CG C 36.97 0.40 1 684 . 64 GLU H H 8.30 0.03 1 685 . 64 GLU HA H 2.96 0.03 1 686 . 64 GLU HB2 H 1.58 0.03 1 687 . 64 GLU HB3 H 1.58 0.03 1 688 . 64 GLU HG2 H 1.38 0.03 2 689 . 64 GLU HG3 H 1.59 0.03 2 690 . 64 GLU N N 118.02 0.20 1 691 . 65 ASP C C 179.65 0.40 1 692 . 65 ASP CA C 57.80 0.40 1 693 . 65 ASP CB C 41.58 0.40 1 694 . 65 ASP H H 7.89 0.03 1 695 . 65 ASP HA H 4.33 0.03 1 696 . 65 ASP HB2 H 2.70 0.03 2 697 . 65 ASP HB3 H 2.65 0.03 2 698 . 65 ASP N N 118.84 0.20 1 699 . 66 GLU C C 180.03 0.40 1 700 . 66 GLU CA C 58.77 0.40 1 701 . 66 GLU CB C 30.22 0.40 1 702 . 66 GLU CG C 37.87 0.40 1 703 . 66 GLU H H 8.94 0.03 1 704 . 66 GLU HA H 3.95 0.03 1 705 . 66 GLU HB2 H 2.13 0.03 2 706 . 66 GLU HB3 H 2.51 0.03 2 707 . 66 GLU HG2 H 2.28 0.03 2 708 . 66 GLU HG3 H 3.01 0.03 2 709 . 66 GLU N N 121.44 0.20 1 710 . 67 PHE C C 176.63 0.40 1 711 . 67 PHE CA C 61.32 0.40 1 712 . 67 PHE CB C 40.28 0.40 1 713 . 67 PHE H H 8.95 0.03 1 714 . 67 PHE HA H 3.85 0.03 1 715 . 67 PHE HB2 H 3.11 0.03 1 716 . 67 PHE HB3 H 3.11 0.03 1 717 . 67 PHE HD1 H 6.72 0.03 3 718 . 67 PHE HE1 H 7.10 0.03 3 719 . 67 PHE HZ H 7.06 0.03 1 720 . 67 PHE N N 123.05 0.20 1 721 . 68 ILE C C 177.72 0.40 1 722 . 68 ILE CA C 66.30 0.40 1 723 . 68 ILE CB C 38.10 0.40 1 724 . 68 ILE CD1 C 14.01 0.40 1 725 . 68 ILE CG1 C 30.42 0.40 1 726 . 68 ILE CG2 C 17.57 0.40 1 727 . 68 ILE H H 8.73 0.03 1 728 . 68 ILE HA H 3.33 0.03 1 729 . 68 ILE HB H 1.93 0.03 1 730 . 68 ILE HD1 H 0.85 0.03 1 731 . 68 ILE HG12 H 0.90 0.03 2 732 . 68 ILE HG13 H 1.91 0.03 2 733 . 68 ILE HG2 H 0.84 0.03 1 734 . 68 ILE N N 120.93 0.20 1 735 . 69 ARG C C 179.59 0.40 1 736 . 69 ARG CA C 59.72 0.40 1 737 . 69 ARG CB C 30.02 0.40 1 738 . 69 ARG CD C 43.56 0.40 1 739 . 69 ARG CG C 28.28 0.40 1 740 . 69 ARG H H 7.74 0.03 1 741 . 69 ARG HA H 3.86 0.03 1 742 . 69 ARG HB2 H 1.78 0.03 1 743 . 69 ARG HB3 H 1.78 0.03 1 744 . 69 ARG HD2 H 3.07 0.03 1 745 . 69 ARG HD3 H 3.07 0.03 1 746 . 69 ARG HG2 H 1.49 0.03 1 747 . 69 ARG HG3 H 1.49 0.03 1 748 . 69 ARG N N 116.71 0.20 1 749 . 70 ILE C C 177.93 0.40 1 750 . 70 ILE CA C 61.42 0.40 1 751 . 70 ILE CB C 37.44 0.40 1 752 . 70 ILE CD1 C 13.45 0.40 1 753 . 70 ILE CG1 C 28.76 0.40 1 754 . 70 ILE CG2 C 18.12 0.40 1 755 . 70 ILE H H 7.59 0.03 1 756 . 70 ILE HA H 4.12 0.03 1 757 . 70 ILE HB H 1.60 0.03 1 758 . 70 ILE HD1 H 0.58 0.03 1 759 . 70 ILE HG12 H 0.99 0.03 2 760 . 70 ILE HG13 H 0.94 0.03 2 761 . 70 ILE HG2 H 0.35 0.03 1 762 . 70 ILE N N 118.23 0.20 1 763 . 71 MET C C 179.13 0.40 1 764 . 71 MET CA C 57.02 0.40 1 765 . 71 MET CB C 32.72 0.40 1 766 . 71 MET CE C 19.30 0.40 1 767 . 71 MET CG C 33.12 0.40 1 768 . 71 MET H H 8.00 0.03 1 769 . 71 MET HA H 4.17 0.03 1 770 . 71 MET HB2 H 1.61 0.03 2 771 . 71 MET HB3 H 1.76 0.03 2 772 . 71 MET HE H 1.26 0.03 1 773 . 71 MET HG2 H 1.36 0.03 2 774 . 71 MET HG3 H 1.81 0.03 2 775 . 71 MET N N 123.60 0.20 1 776 . 72 LYS C C 178.82 0.40 1 777 . 72 LYS CA C 58.44 0.40 1 778 . 72 LYS CB C 32.04 0.40 1 779 . 72 LYS CD C 28.94 0.40 1 780 . 72 LYS CE C 41.68 0.40 1 781 . 72 LYS CG C 25.43 0.40 1 782 . 72 LYS H H 8.14 0.03 1 783 . 72 LYS HA H 4.18 0.03 1 784 . 72 LYS HB2 H 1.84 0.03 1 785 . 72 LYS HB3 H 1.84 0.03 1 786 . 72 LYS HD2 H 1.59 0.03 1 787 . 72 LYS HD3 H 1.59 0.03 1 788 . 72 LYS HE2 H 2.84 0.03 1 789 . 72 LYS HE3 H 2.84 0.03 1 790 . 72 LYS HG2 H 1.55 0.03 2 791 . 72 LYS HG3 H 1.39 0.03 2 792 . 72 LYS N N 119.48 0.20 1 793 . 73 LYS C C 177.78 0.40 1 794 . 73 LYS CA C 58.30 0.40 1 795 . 73 LYS CB C 32.90 0.40 1 796 . 73 LYS CD C 29.33 0.40 1 797 . 73 LYS CE C 41.91 0.40 1 798 . 73 LYS CG C 25.01 0.40 1 799 . 73 LYS H H 7.83 0.03 1 800 . 73 LYS HA H 4.22 0.03 1 801 . 73 LYS HB2 H 1.96 0.03 1 802 . 73 LYS HB3 H 1.96 0.03 1 803 . 73 LYS HD2 H 1.68 0.03 1 804 . 73 LYS HD3 H 1.68 0.03 1 805 . 73 LYS HE2 H 2.97 0.03 1 806 . 73 LYS HE3 H 2.97 0.03 1 807 . 73 LYS HG2 H 1.57 0.03 2 808 . 73 LYS HG3 H 1.48 0.03 2 809 . 73 LYS N N 120.16 0.20 1 810 . 74 THR C C 174.75 0.40 1 811 . 74 THR CA C 62.67 0.40 1 812 . 74 THR CB C 70.62 0.40 1 813 . 74 THR CG2 C 21.82 0.40 1 814 . 74 THR H H 7.73 0.03 1 815 . 74 THR HA H 4.37 0.03 1 816 . 74 THR HB H 4.31 0.03 1 817 . 74 THR HG2 H 1.33 0.03 1 818 . 74 THR N N 110.58 0.20 1 819 . 75 SER C C 174.44 0.40 1 820 . 75 SER CA C 59.14 0.40 1 821 . 75 SER CB C 63.07 0.40 1 822 . 75 SER H H 8.06 0.03 1 823 . 75 SER HA H 4.36 0.03 1 824 . 75 SER HB2 H 3.98 0.03 1 825 . 75 SER HB3 H 3.98 0.03 1 826 . 75 SER N N 115.55 0.20 1 827 . 76 LEU C C 176.05 0.40 1 828 . 76 LEU CA C 56.12 0.40 1 829 . 76 LEU CB C 42.52 0.40 1 830 . 76 LEU CD1 C 25.51 0.40 1 831 . 76 LEU CD2 C 23.58 0.40 1 832 . 76 LEU CG C 27.12 0.40 1 833 . 76 LEU H H 7.88 0.03 1 834 . 76 LEU HA H 4.10 0.03 1 835 . 76 LEU HB2 H 1.62 0.03 2 836 . 76 LEU HB3 H 1.25 0.03 2 837 . 76 LEU HD1 H 0.84 0.03 1 838 . 76 LEU HD2 H 0.76 0.03 1 839 . 76 LEU HG H 1.53 0.03 1 840 . 76 LEU N N 122.31 0.20 1 841 . 77 PHE CA C 59.11 0.40 1 842 . 77 PHE CB C 41.82 0.40 1 843 . 77 PHE H H 7.51 0.03 1 844 . 77 PHE HA H 4.32 0.03 1 845 . 77 PHE HB2 H 3.13 0.03 2 846 . 77 PHE HB3 H 2.59 0.03 2 847 . 77 PHE HD1 H 7.15 0.03 3 848 . 77 PHE HE1 H 7.28 0.03 3 849 . 77 PHE HZ H 7.20 0.03 1 850 . 77 PHE N N 122.74 0.20 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '19-residue Kar1p peptide' _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 LYS HA H 3.76 0.03 1 2 . 1 LYS HB2 H 1.90 0.03 1 3 . 1 LYS HB3 H 1.90 0.03 1 4 . 1 LYS HD2 H 1.72 0.03 1 5 . 1 LYS HD3 H 1.72 0.03 1 6 . 1 LYS HE2 H 3.03 0.03 1 7 . 1 LYS HE3 H 3.03 0.03 1 8 . 1 LYS HG2 H 1.50 0.03 2 9 . 1 LYS HG3 H 1.44 0.03 2 10 . 2 LYS HA H 4.33 0.03 1 11 . 2 LYS HB2 H 1.78 0.03 2 12 . 2 LYS HB3 H 1.83 0.03 2 13 . 2 LYS HD2 H 1.69 0.03 1 14 . 2 LYS HD3 H 1.69 0.03 1 15 . 2 LYS HE2 H 3.00 0.03 1 16 . 2 LYS HE3 H 3.00 0.03 1 17 . 2 LYS HG2 H 1.45 0.03 1 18 . 2 LYS HG3 H 1.45 0.03 1 19 . 3 ARG H H 8.57 0.03 1 20 . 3 ARG HA H 4.27 0.03 1 21 . 3 ARG HB2 H 1.80 0.03 1 22 . 3 ARG HB3 H 1.80 0.03 1 23 . 3 ARG HD2 H 3.19 0.03 1 24 . 3 ARG HD3 H 3.19 0.03 1 25 . 3 ARG HG2 H 1.66 0.03 2 26 . 3 ARG HG3 H 1.60 0.03 2 27 . 4 GLU H H 8.64 0.03 1 28 . 4 GLU HA H 4.29 0.03 1 29 . 4 GLU HB2 H 2.05 0.03 2 30 . 4 GLU HB3 H 1.92 0.03 2 31 . 4 GLU HG2 H 2.28 0.03 1 32 . 4 GLU HG3 H 2.28 0.03 1 33 . 5 LEU H H 8.28 0.03 1 34 . 5 LEU HA H 4.34 0.03 1 35 . 5 LEU HB2 H 1.69 0.03 1 36 . 5 LEU HB3 H 1.69 0.03 1 37 . 5 LEU HD1 H 0.88 0.03 2 38 . 5 LEU HD2 H 0.93 0.03 2 39 . 5 LEU HG H 1.62 0.03 1 40 . 6 ILE H H 8.16 0.03 1 41 . 6 ILE HA H 4.04 0.03 1 42 . 6 ILE HB H 1.90 0.03 1 43 . 6 ILE HD1 H 0.83 0.03 1 44 . 6 ILE HG12 H 1.49 0.03 2 45 . 6 ILE HG13 H 1.19 0.03 2 46 . 6 ILE HG2 H 0.93 0.03 1 47 . 7 GLU H H 8.64 0.03 1 48 . 7 GLU HA H 4.23 0.03 1 49 . 7 GLU HB2 H 1.97 0.03 2 50 . 7 GLU HB3 H 2.02 0.03 2 51 . 7 GLU HG2 H 2.23 0.03 1 52 . 7 GLU HG3 H 2.23 0.03 1 53 . 8 SER H H 8.24 0.03 1 54 . 8 SER HA H 4.55 0.03 1 55 . 8 SER HB2 H 3.91 0.03 2 56 . 8 SER HB3 H 4.21 0.03 2 57 . 9 LYS HA H 3.91 0.03 1 58 . 9 LYS HB2 H 1.84 0.03 1 59 . 9 LYS HB3 H 1.84 0.03 1 60 . 9 LYS HD2 H 1.70 0.03 1 61 . 9 LYS HD3 H 1.70 0.03 1 62 . 9 LYS HE2 H 3.01 0.03 1 63 . 9 LYS HE3 H 3.01 0.03 1 64 . 9 LYS HG2 H 1.44 0.03 1 65 . 9 LYS HG3 H 1.44 0.03 1 66 . 10 TRP H H 7.87 0.03 1 67 . 10 TRP HA H 4.09 0.03 1 68 . 10 TRP HB2 H 3.06 0.03 2 69 . 10 TRP HB3 H 3.12 0.03 2 70 . 10 TRP HD1 H 7.38 0.03 1 71 . 10 TRP HE1 H 10.57 0.03 1 72 . 10 TRP HE3 H 7.26 0.03 1 73 . 10 TRP HH2 H 6.72 0.03 1 74 . 10 TRP HZ2 H 7.09 0.03 1 75 . 10 TRP HZ3 H 6.31 0.03 1 76 . 11 HIS H H 8.16 0.03 1 77 . 11 HIS HA H 4.19 0.03 1 78 . 11 HIS HB2 H 3.35 0.03 1 79 . 11 HIS HB3 H 3.35 0.03 1 80 . 11 HIS HE1 H 7.78 0.03 1 81 . 12 ARG H H 7.70 0.03 1 82 . 12 ARG HA H 4.12 0.03 1 83 . 12 ARG HB2 H 1.92 0.03 1 84 . 12 ARG HB3 H 1.92 0.03 1 85 . 12 ARG HG2 H 1.70 0.03 2 86 . 12 ARG HG3 H 1.77 0.03 2 87 . 13 LEU H H 7.30 0.03 1 88 . 13 LEU HA H 4.38 0.03 1 89 . 13 LEU HB2 H 1.92 0.03 1 90 . 13 LEU HB3 H 1.92 0.03 1 91 . 13 LEU HD1 H 0.68 0.03 1 92 . 13 LEU HD2 H 0.68 0.03 1 93 . 13 LEU HG H 1.70 0.03 1 94 . 14 LEU H H 7.74 0.03 1 95 . 14 LEU HA H 4.29 0.03 1 96 . 14 LEU HB2 H 1.55 0.03 2 97 . 14 LEU HB3 H 1.09 0.03 2 98 . 14 LEU HD1 H 1.02 0.03 2 99 . 14 LEU HD2 H 0.96 0.03 2 100 . 14 LEU HG H 1.90 0.03 1 101 . 15 PHE H H 8.09 0.03 1 102 . 15 PHE HA H 4.67 0.03 1 103 . 15 PHE HB2 H 2.72 0.03 2 104 . 15 PHE HB3 H 3.15 0.03 2 105 . 15 PHE HD1 H 7.13 0.03 3 106 . 15 PHE HE1 H 7.20 0.03 3 107 . 15 PHE HZ H 7.05 0.03 1 108 . 16 HIS H H 7.82 0.03 1 109 . 16 HIS HA H 4.55 0.03 1 110 . 16 HIS HB2 H 3.22 0.03 2 111 . 16 HIS HB3 H 3.27 0.03 2 112 . 16 HIS HD2 H 7.21 0.03 1 113 . 17 ASP H H 8.44 0.03 1 114 . 17 ASP HA H 4.60 0.03 1 115 . 17 ASP HB2 H 2.61 0.03 2 116 . 17 ASP HB3 H 2.68 0.03 2 117 . 18 LYS H H 8.27 0.03 1 118 . 18 LYS HA H 4.37 0.03 1 119 . 18 LYS HB2 H 1.91 0.03 2 120 . 18 LYS HB3 H 1.78 0.03 2 121 . 18 LYS HD2 H 1.67 0.03 1 122 . 18 LYS HD3 H 1.67 0.03 1 123 . 18 LYS HE2 H 3.00 0.03 1 124 . 18 LYS HE3 H 3.00 0.03 1 125 . 18 LYS HG2 H 1.47 0.03 1 126 . 18 LYS HG3 H 1.47 0.03 1 127 . 19 LYS H H 7.99 0.03 1 128 . 19 LYS HA H 4.16 0.03 1 129 . 19 LYS HB2 H 1.73 0.03 2 130 . 19 LYS HB3 H 1.83 0.03 2 131 . 19 LYS HD2 H 1.67 0.03 1 132 . 19 LYS HD3 H 1.67 0.03 1 133 . 19 LYS HE2 H 3.00 0.03 1 134 . 19 LYS HE3 H 3.00 0.03 1 135 . 19 LYS HG2 H 1.41 0.03 1 136 . 19 LYS HG3 H 1.41 0.03 1 stop_ save_