data_5992 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment and secondary structure of the C-terminal domain of the human centrin 2 in complex with a 17 residue peptide from Xeroderma Pigmentosum group C protein ; _BMRB_accession_number 5992 _BMRB_flat_file_name bmr5992.str _Entry_type original _Submission_date 2003-11-03 _Accession_date 2003-11-03 _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 Miron Simona . . 2 Yang Ao . . 3 Blouquit Yves . . 4 Duchambon Patricia . . 5 Craescu Constantin T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 537 "13C chemical shifts" 247 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-05-15 original author . stop_ _Original_release_date 2004-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignment and secondary structure of the C-terminal domain of the human centrin 2 in complex with a 17 residue peptide from Xeroderma Pigmentosum group C protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12890685 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miron Simona . . 2 Yang Ao . . 3 Blouquit Yves . . 4 Duchambon Patricia . . 5 Craescu Constantin T. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 40252 _Page_last 40261 _Year 2003 _Details . loop_ _Keyword 'NMR, nuclear magnetic resonance' 'human centrin 2' 'resonance assignment' 'xeroderma pigmentosum group C protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_SC-CEN2-P1-XPC-complex _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of human centrin 2-Ca2+ - P1-XPC Peptide Complex' _Abbreviation_common 'SC-CEN2-P1-XPC complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal domain of human centrin 2' $SC-CEN2 'P1-XPC Peptide' $P1-XPC 'Calcium ion' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SC-CEN2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminal domain of human centrin 2' _Abbreviation_common SC-CEN2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; TQKMSEKDTKEEILKAFKLF DDDETGKISFKNLKRVAKEL GENLTDEELQEMIDEADRDG DGEVSEQEFLRIMKKTSLY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 94 THR 2 95 GLN 3 96 LYS 4 97 MET 5 98 SER 6 99 GLU 7 100 LYS 8 101 ASP 9 102 THR 10 103 LYS 11 104 GLU 12 105 GLU 13 106 ILE 14 107 LEU 15 108 LYS 16 109 ALA 17 110 PHE 18 111 LYS 19 112 LEU 20 113 PHE 21 114 ASP 22 115 ASP 23 116 ASP 24 117 GLU 25 118 THR 26 119 GLY 27 120 LYS 28 121 ILE 29 122 SER 30 123 PHE 31 124 LYS 32 125 ASN 33 126 LEU 34 127 LYS 35 128 ARG 36 129 VAL 37 130 ALA 38 131 LYS 39 132 GLU 40 133 LEU 41 134 GLY 42 135 GLU 43 136 ASN 44 137 LEU 45 138 THR 46 139 ASP 47 140 GLU 48 141 GLU 49 142 LEU 50 143 GLN 51 144 GLU 52 145 MET 53 146 ILE 54 147 ASP 55 148 GLU 56 149 ALA 57 150 ASP 58 151 ARG 59 152 ASP 60 153 GLY 61 154 ASP 62 155 GLY 63 156 GLU 64 157 VAL 65 158 SER 66 159 GLU 67 160 GLN 68 161 GLU 69 162 PHE 70 163 LEU 71 164 ARG 72 165 ILE 73 166 MET 74 167 LYS 75 168 LYS 76 169 THR 77 170 SER 78 171 LEU 79 172 TYR 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 2A4J "Solution Structure Of The C-Terminal Domain (T94-Y172) Of The Human Centrin 2 In Complex With A 17 Residues Peptide (P1-Xpc) Fr" 100.00 17 100.00 100.00 7.74e-01 PDB 2GGM "Human Centrin 2 Xeroderma Pigmentosum Group C Protein Complex" 100.00 17 100.00 100.00 7.74e-01 PDB 2OBH "Centrin-Xpc Peptide" 100.00 18 100.00 100.00 7.61e-01 DBJ BAA04651 "XP-C repair complementing protein (p125) [Homo sapiens]" 100.00 940 100.00 100.00 6.32e-01 DBJ BAD96564 "xeroderma pigmentosum, complementation group C variant [Homo sapiens]" 100.00 872 100.00 100.00 4.66e-01 DBJ BAF82450 "unnamed protein product [Homo sapiens]" 100.00 940 100.00 100.00 5.97e-01 DBJ BAG58555 "unnamed protein product [Homo sapiens]" 100.00 903 100.00 100.00 7.09e-01 EMBL CAA46158 "Xeroderma Pigmentosum Group C Complementing factor [Homo sapiens]" 100.00 823 100.00 100.00 4.44e-01 EMBL CAH90958 "hypothetical protein [Pongo abelii]" 100.00 911 100.00 100.00 5.56e-01 GB AAF87574 "xeroderma pigmentosum group C protein [Homo sapiens]" 100.00 940 100.00 100.00 6.32e-01 GB AAH16620 "Xeroderma pigmentosum, complementation group C [Homo sapiens]" 100.00 940 100.00 100.00 6.38e-01 GB AAM77801 "xeroderma pigmentosum, complementation group C [Homo sapiens]" 100.00 940 100.00 100.00 6.38e-01 GB ADI50189 "xeroderma pigmentosum complementation group C [Homo sapiens]" 100.00 940 100.00 100.00 5.59e-01 GB AHW56602 "xeroderma pigmentosum, complementation group C isoform A, partial [Homo sapiens]" 100.00 940 100.00 100.00 5.91e-01 PRF 1817398A "DNA repair enzyme" 100.00 823 100.00 100.00 3.81e-01 REF NP_004619 "DNA repair protein complementing XP-C cells [Homo sapiens]" 100.00 940 100.00 100.00 5.91e-01 REF XP_001091593 "PREDICTED: DNA repair protein complementing XP-C cells isoform 1 [Macaca mulatta]" 100.00 940 100.00 100.00 5.59e-01 REF XP_001091951 "PREDICTED: DNA repair protein complementing XP-C cells isoform 3 [Macaca mulatta]" 100.00 903 100.00 100.00 6.64e-01 REF XP_001092063 "PREDICTED: DNA repair protein complementing XP-C cells isoform 4 [Macaca mulatta]" 100.00 940 100.00 100.00 5.59e-01 REF XP_002798747 "PREDICTED: DNA repair protein complementing XP-C cells [Macaca mulatta]" 100.00 903 100.00 100.00 6.64e-01 SP Q01831 "RecName: Full=DNA repair protein complementing XP-C cells; AltName: Full=Xeroderma pigmentosum group C-complementing protein; A" 100.00 940 100.00 100.00 5.91e-01 stop_ save_ save_P1-XPC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'P1-XPC peptide' _Abbreviation_common P1-XPC _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 17 _Mol_residue_sequence NWKLLAKGLLIRERLKR loop_ _Residue_seq_code _Residue_label 1 ASN 2 TRP 3 LYS 4 LEU 5 LEU 6 ALA 7 LYS 8 GLY 9 LEU 10 LEU 11 ILE 12 ARG 13 GLU 14 ARG 15 LEU 16 LYS 17 ARG 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 SWISS-PROT Q01831 'DNA-repair protein complementing XP-C cells (Xeroderma pigmentosum group C-complementing protein) (p125)' 100.00 940 100.00 100.00 7.34e-01 REF XP_001092063 'PREDICTED: xeroderma pigmentosum, complementation group C isoform 4 [Macaca mulatta]' 100.00 940 100.00 100.00 6.58e-01 REF XP_001091951 'PREDICTED: xeroderma pigmentosum, complementation group C isoform 3 [Macaca mulatta]' 100.00 939 100.00 100.00 6.58e-01 REF XP_001091827 'PREDICTED: xeroderma pigmentosum, complementation group C isoform 2 [Macaca mulatta]' 100.00 823 100.00 100.00 5.52e-01 REF NP_004619 'xeroderma pigmentosum, complementation group C [Homo sapiens]' 100.00 940 100.00 100.00 7.40e-01 PRF 1817398A 'DNA repair enzyme' 100.00 823 100.00 100.00 4.79e-01 GenBank EAW64189 'xeroderma pigmentosum, complementation group C, isoform CRA_a [Homo sapiens]' 100.00 940 100.00 100.00 7.40e-01 GenBank EAW64188 'xeroderma pigmentosum, complementation group C, isoform CRA_a [Homo sapiens]' 100.00 940 100.00 100.00 7.40e-01 GenBank AAM77801 'xeroderma pigmentosum, complementation group C [Homo sapiens]' 100.00 940 100.00 100.00 7.40e-01 GenBank AAH16620 'Xeroderma pigmentosum, complementation group C [Homo sapiens]' 100.00 940 100.00 100.00 7.40e-01 GenBank AAF87574 'xeroderma pigmentosum group C protein [Homo sapiens]' 100.00 940 100.00 100.00 7.34e-01 EMBL CAH90958 'hypothetical protein [Pongo abelii]' 100.00 911 100.00 100.00 6.58e-01 EMBL CAA46158 'Xeroderma Pigmentosum Group C Complementing factor [Homo sapiens]' 100.00 823 100.00 100.00 5.48e-01 DBJ BAG58555 'unnamed protein product [Homo sapiens]' 100.00 903 100.00 100.00 8.18e-01 DBJ BAF82450 'unnamed protein product [Homo sapiens]' 100.00 940 100.00 100.00 6.98e-01 DBJ BAD96564 'xeroderma pigmentosum, complementation group C variant [Homo sapiens]' 100.00 872 100.00 100.00 5.66e-01 DBJ BAA04651 'XP-C repair complementing protein (p125) [Homo sapiens]' 100.00 940 100.00 100.00 7.34e-01 PDB 2OBH 'Centrin-Xpc Peptide' 100.00 18 100.00 100.00 5.17e+00 PDB 2GGM 'Human Centrin 2 Xeroderma Pigmentosum Group C Protein Complex' 100.00 17 100.00 100.00 5.17e+00 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 Mon Jun 20 10:43:03 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 $SC-CEN2 Human 9606 Eukaryota Metazoa Homo sapiens $P1-XPC Human 9606 Eukaryota Metazoa Homo sapiens 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 $SC-CEN2 'recombinant technology' 'E. coli' . . . . $P1-XPC 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SC-CEN2 1.2 mM . $P1-XPC 1.2 mM . H2O 93 % . D2O 7 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SC-CEN2 1.2 mM [U-15N] $P1-XPC 1.2 mM [U-15N] H2O 93 % . D2O 7 % . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SC-CEN2 1.2 mM '[U-13C; U-15N]' $P1-XPC 1.2 mM '[U-13C; U-15N]' H2O 93 % . D2O 7 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H COSY' _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_1H-15N_2D_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N 2D HSQC' _Sample_label . save_ save_3D_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC' _Sample_label . save_ save_3D_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HSQC' _Sample_label . save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N 2D HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 308 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_SC-CEN2-P1-XPC _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 H2O H 1 protons ppm 4.68 internal direct . . . 1.0 $entry_citation $entry_citation NH3 N 15 nitrogen ppm 0.0 external indirect . . . 1.0 $entry_citation $entry_citation TMS C 13 carbons ppm 67.8 external indirect . . . 1.0 $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_chemical_shift_assignment_SC-CEN2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $Sample_conditions_one _Chem_shift_reference_set_label $chem_shift_reference_SC-CEN2-P1-XPC _Mol_system_component_name 'C-terminal domain of human centrin 2' _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 THR HA H 3.75 0.01 1 2 . 1 THR HB H 4.14 0.01 1 3 . 1 THR HG2 H 1.30 0.01 1 4 . 1 THR CA C 59.4 0.1 1 5 . 1 THR CB C 67.2 0.1 1 6 . 1 THR CG2 C 19.54 0.1 1 7 . 2 GLN HB2 H 1.82 0.01 1 8 . 2 GLN HB3 H 1.82 0.01 1 9 . 2 GLN HG2 H 2.38 0.01 1 10 . 2 GLN HG3 H 2.38 0.01 1 11 . 2 GLN HE21 H 7.51 0.01 2 12 . 2 GLN HE22 H 6.85 0.01 2 13 . 2 GLN NE2 N 112.9 0.1 1 14 . 3 LYS H H 8.46 0.01 1 15 . 3 LYS HA H 4.31 0.01 1 16 . 3 LYS HB2 H 1.82 0.01 1 17 . 3 LYS HB3 H 1.82 0.01 1 18 . 3 LYS HG2 H 1.44 0.01 1 19 . 3 LYS HG3 H 1.44 0.01 1 20 . 3 LYS HD2 H 1.71 0.01 1 21 . 3 LYS HD3 H 1.71 0.01 1 22 . 3 LYS HE2 H 2.99 0.01 1 23 . 3 LYS HE3 H 2.99 0.01 1 24 . 3 LYS N N 124.6 0.1 1 25 . 3 LYS CA C 54.7 0.1 1 26 . 3 LYS CB C 30.7 0.1 1 27 . 3 LYS CG C 22.8 0.1 1 28 . 3 LYS CD C 34.4 0.1 1 29 . 3 LYS CE C 41.5 0.1 1 30 . 4 MET H H 8.42 0.01 1 31 . 4 MET HA H 4.53 0.01 1 32 . 4 MET HB2 H 2.05 0.01 1 33 . 4 MET HB3 H 2.05 0.01 1 34 . 4 MET HG2 H 2.56 0.01 2 35 . 4 MET HG3 H 2.60 0.01 2 36 . 4 MET HE H 2.10 0.01 1 37 . 4 MET N N 123.2 0.1 1 38 . 4 MET CA C 54.3 0.1 1 39 . 4 MET CB C 31.8 0.1 1 40 . 4 MET CG C 30.3 0.1 1 41 . 5 SER H H 8.59 0.01 1 42 . 5 SER HA H 4.48 0.01 1 43 . 5 SER HB2 H 4.06 0.01 2 44 . 5 SER HB3 H 3.92 0.01 2 45 . 5 SER N N 118.4 0.1 1 46 . 5 SER CA C 56.7 0.1 1 47 . 5 SER CB C 61.9 0.1 1 48 . 6 GLU H H 8.66 0.01 1 49 . 6 GLU HA H 4.20 0.01 1 50 . 6 GLU HB2 H 2.04 0.01 1 51 . 6 GLU HB3 H 2.04 0.01 1 52 . 6 GLU HG2 H 2.31 0.01 1 53 . 6 GLU HG3 H 2.31 0.01 1 54 . 6 GLU N N 124.3 0.1 1 55 . 6 GLU CA C 56.2 0.1 1 56 . 6 GLU CB C 27.3 0.1 1 57 . 6 GLU CG C 35.5 0.1 1 58 . 7 LYS H H 8.22 0.01 1 59 . 7 LYS HA H 4.23 0.01 1 60 . 7 LYS HB2 H 1.79 0.01 1 61 . 7 LYS HB3 H 1.79 0.01 1 62 . 7 LYS HG2 H 1.44 0.01 1 63 . 7 LYS HG3 H 1.44 0.01 1 64 . 7 LYS HD2 H 1.65 0.01 1 65 . 7 LYS HD3 H 1.65 0.01 1 66 . 7 LYS HE2 H 2.99 0.01 1 67 . 7 LYS HE3 H 2.99 0.01 1 68 . 7 LYS N N 121.8 0.1 1 69 . 7 LYS CA C 55.9 0.1 1 70 . 7 LYS CB C 31.4 0.1 1 71 . 7 LYS CG C 22.8 0.1 1 72 . 7 LYS CD C 22.8 0.1 1 73 . 7 LYS CE C 39.6 0.1 1 74 . 8 ASP H H 8.15 0.01 1 75 . 8 ASP HA H 4.61 0.01 1 76 . 8 ASP HB2 H 2.72 0.01 1 77 . 8 ASP HB3 H 2.72 0.01 1 78 . 8 ASP N N 121.8 0.1 1 79 . 8 ASP CA C 53.5 0.1 1 80 . 8 ASP CB C 38.1 0.1 1 81 . 9 THR H H 8.21 0.01 1 82 . 9 THR HA H 4.19 0.01 1 83 . 9 THR HB H 4.36 0.01 1 84 . 9 THR HG2 H 1.26 0.01 1 85 . 9 THR N N 116.4 0.1 1 86 . 9 THR CA C 62.2 0.1 1 87 . 9 THR CB C 67.2 0.1 1 88 . 9 THR CG2 C 19.5 0.1 1 89 . 10 LYS H H 8.26 0.01 1 90 . 10 LYS HA H 3.92 0.01 1 91 . 10 LYS HB2 H 1.93 0.01 1 92 . 10 LYS HB3 H 1.93 0.01 1 93 . 10 LYS HG2 H 1.41 0.01 1 94 . 10 LYS HG3 H 1.41 0.01 1 95 . 10 LYS HD2 H 1.71 0.01 1 96 . 10 LYS HD3 H 1.71 0.01 1 97 . 10 LYS HE2 H 2.94 0.01 1 98 . 10 LYS HE3 H 2.94 0.01 1 99 . 10 LYS N N 123.0 0.1 1 100 . 10 LYS CA C 58.0 0.1 1 101 . 10 LYS CB C 29.9 0.1 1 102 . 10 LYS CG C 22.8 0.1 1 103 . 10 LYS CD C 34.4 0.1 1 104 . 10 LYS CE C 39.2 0.1 1 105 . 11 GLU H H 8.22 0.01 1 106 . 11 GLU HA H 4.03 0.01 1 107 . 11 GLU HB2 H 2.13 0.01 2 108 . 11 GLU HB3 H 2.30 0.01 2 109 . 11 GLU HG2 H 2.34 0.01 2 110 . 11 GLU HG3 H 2.41 0.01 2 111 . 11 GLU N N 118.4 0.1 1 112 . 11 GLU CA C 57.5 0.1 1 113 . 11 GLU CB C 26.2 0.1 1 114 . 11 GLU CG C 31.4 0.1 1 115 . 12 GLU H H 8.02 0.01 1 116 . 12 GLU HA H 4.17 0.01 1 117 . 12 GLU HB2 H 2.17 0.01 1 118 . 12 GLU HB3 H 2.17 0.01 1 119 . 12 GLU HG2 H 2.35 0.01 1 120 . 12 GLU HG3 H 2.35 0.01 1 121 . 12 GLU N N 121.0 0.1 1 122 . 12 GLU CA C 57.5 0.1 1 123 . 12 GLU CB C 34.4 0.1 1 124 . 12 GLU CG C 35.5 0.1 1 125 . 13 ILE H H 8.02 0.01 1 126 . 13 ILE HA H 3.83 0.01 1 127 . 13 ILE HB H 2.02 0.01 1 128 . 13 ILE HG2 H 0.94 0.01 1 129 . 13 ILE HG12 H 1.78 0.01 2 130 . 13 ILE HG13 H 0.98 0.01 2 131 . 13 ILE HD1 H 0.75 0.01 1 132 . 13 ILE N N 120.6 0.1 1 133 . 13 ILE CA C 63.4 0.1 1 134 . 13 ILE CB C 35.9 0.1 1 135 . 13 ILE CG1 C 27.3 0.1 1 136 . 13 ILE CG2 C 17.1 0.1 1 137 . 13 ILE CD1 C 11.3 0.1 1 138 . 14 LEU H H 8.33 0.01 1 139 . 14 LEU HA H 4.28 0.01 1 140 . 14 LEU HB2 H 1.94 0.01 2 141 . 14 LEU HB3 H 1.61 0.01 2 142 . 14 LEU HG H 1.85 0.01 1 143 . 14 LEU HD1 H 0.92 0.01 2 144 . 14 LEU HD2 H 0.82 0.01 2 145 . 14 LEU N N 120.6 0.1 1 146 . 14 LEU CA C 56.0 0.1 1 147 . 14 LEU CB C 38.9 0.1 1 148 . 14 LEU CG C 25.5 0.1 1 149 . 14 LEU CD1 C 20.6 0.1 1 150 . 14 LEU CD2 C 23.6 0.1 1 151 . 15 LYS H H 7.97 0.01 1 152 . 15 LYS HA H 4.12 0.01 1 153 . 15 LYS HB2 H 2.04 0.01 1 154 . 15 LYS HB3 H 2.04 0.01 1 155 . 15 LYS HG2 H 1.63 0.01 2 156 . 15 LYS HG3 H 1.35 0.01 2 157 . 15 LYS HD2 H 1.72 0.01 1 158 . 15 LYS HD3 H 1.72 0.01 1 159 . 15 LYS HE2 H 2.94 0.01 1 160 . 15 LYS HE3 H 2.94 0.01 1 161 . 15 LYS N N 121.7 0.1 1 162 . 15 LYS CA C 57.6 0.1 1 163 . 15 LYS CB C 29.9 0.1 1 164 . 15 LYS CG C 22.8 0.1 1 165 . 15 LYS CD C 27.3 0.1 1 166 . 15 LYS CE C 41.4 0.1 1 167 . 16 ALA H H 8.16 0.01 1 168 . 16 ALA HA H 4.11 0.01 1 169 . 16 ALA HB H 1.90 0.01 1 170 . 16 ALA N N 121.2 0.1 1 171 . 16 ALA CA C 53.7 0.1 1 172 . 16 ALA CB C 15.4 0.1 1 173 . 17 PHE H H 8.33 0.01 1 174 . 17 PHE HA H 3.23 0.01 1 175 . 17 PHE HB2 H 3.36 0.01 1 176 . 17 PHE HB3 H 3.36 0.01 1 177 . 17 PHE HD1 H 6.63 0.01 1 178 . 17 PHE HD2 H 6.63 0.01 1 179 . 17 PHE HE1 H 7.02 0.01 1 180 . 17 PHE HE2 H 7.02 0.01 1 181 . 17 PHE HZ H 7.16 0.01 1 182 . 17 PHE N N 118.8 0.1 1 183 . 17 PHE CA C 54.0 0.1 1 184 . 17 PHE CB C 37.0 0.1 1 185 . 18 LYS H H 7.60 0.01 1 186 . 18 LYS HA H 3.98 0.01 1 187 . 18 LYS HB2 H 1.98 0.01 1 188 . 18 LYS HB3 H 1.98 0.01 1 189 . 18 LYS HG2 H 1.68 0.01 1 190 . 18 LYS HG3 H 1.68 0.01 1 191 . 18 LYS HD2 H 1.83 0.01 1 192 . 18 LYS HD3 H 1.83 0.01 1 193 . 18 LYS HE2 H 3.08 0.01 1 194 . 18 LYS HE3 H 3.08 0.01 1 195 . 18 LYS N N 116.4 0.1 1 196 . 18 LYS CA C 57.0 0.1 1 197 . 18 LYS CB C 30.3 0.1 1 198 . 18 LYS CG C 22.8 0.1 1 199 . 18 LYS CD C 22.8 0.1 1 200 . 18 LYS CE C 40.7 0.1 1 201 . 19 LEU H H 7.55 0.01 1 202 . 19 LEU HA H 4.07 0.01 1 203 . 19 LEU HB2 H 2.03 0.01 2 204 . 19 LEU HB3 H 1.30 0.01 2 205 . 19 LEU HG H 1.90 0.01 1 206 . 19 LEU HD1 H 0.82 0.01 2 207 . 19 LEU HD2 H 0.79 0.01 2 208 . 19 LEU N N 117.7 0.1 1 209 . 19 LEU CA C 54.7 0.1 1 210 . 19 LEU CB C 40.0 0.1 1 211 . 19 LEU CG C 24.7 0.1 1 212 . 19 LEU CD1 C 19.9 0.1 1 213 . 19 LEU CD2 C 23.6 0.1 1 214 . 20 PHE H H 7.77 0.01 1 215 . 20 PHE HA H 3.98 0.01 1 216 . 20 PHE HB2 H 2.92 0.01 2 217 . 20 PHE HB3 H 2.57 0.01 2 218 . 20 PHE HD1 H 7.23 0.01 1 219 . 20 PHE HD2 H 7.23 0.01 1 220 . 20 PHE HE1 H 7.47 0.01 1 221 . 20 PHE HE2 H 7.47 0.01 1 222 . 20 PHE HZ H 6.58 0.01 1 223 . 20 PHE N N 118.5 0.1 1 224 . 20 PHE CA C 59.4 0.1 1 225 . 20 PHE CB C 39.2 0.1 1 226 . 21 ASP H H 7.21 0.01 1 227 . 21 ASP HA H 4.50 0.01 1 228 . 21 ASP HB2 H 2.43 0.01 2 229 . 21 ASP HB3 H 1.53 0.01 2 230 . 21 ASP N N 118.8 0.1 1 231 . 21 ASP CA C 51.2 0.1 1 232 . 21 ASP CB C 37.8 0.1 1 233 . 22 ASP H H 8.49 0.01 1 234 . 22 ASP HA H 4.32 0.01 1 235 . 22 ASP HB2 H 2.65 0.01 2 236 . 22 ASP HB3 H 2.60 0.01 2 237 . 22 ASP N N 123.1 0.1 1 238 . 22 ASP CA C 54.7 0.1 1 239 . 22 ASP CB C 38.5 0.1 1 240 . 23 ASP H H 8.97 0.01 1 241 . 23 ASP HA H 4.54 0.01 1 242 . 23 ASP HB2 H 2.98 0.01 2 243 . 23 ASP HB3 H 2.64 0.01 2 244 . 23 ASP N N 116.5 0.1 1 245 . 23 ASP CA C 50.4 0.1 1 246 . 24 GLU H H 7.90 0.01 1 247 . 24 GLU HA H 3.96 0.01 1 248 . 24 GLU HB2 H 2.07 0.01 1 249 . 24 GLU HB3 H 2.07 0.01 1 250 . 24 GLU HG2 H 2.20 0.01 1 251 . 24 GLU HG3 H 2.20 0.01 1 252 . 24 GLU N N 118.5 0.1 1 253 . 24 GLU CA C 55.2 0.1 1 254 . 24 GLU CB C 25.5 0.1 1 255 . 24 GLU CG C 25.5 0.1 1 256 . 25 THR H H 9.70 0.01 1 257 . 25 THR HA H 4.47 0.01 1 258 . 25 THR HB H 4.48 0.01 1 259 . 25 THR HG2 H 1.09 0.01 1 260 . 25 THR N N 112.8 0.1 1 261 . 25 THR CA C 60.4 0.1 1 262 . 25 THR CB C 67.5 0.1 1 263 . 25 THR CG2 C 20.2 0.1 1 264 . 26 GLY H H 11.0 0.01 1 265 . 26 GLY HA2 H 4.33 0.01 1 266 . 26 GLY HA3 H 3.66 0.01 1 267 . 26 GLY N N 117.5 0.1 1 268 . 26 GLY CA C 43.5 0.1 1 269 . 27 LYS H H 7.66 0.01 1 270 . 27 LYS HA H 4.96 0.01 1 271 . 27 LYS HB2 H 1.56 0.01 1 272 . 27 LYS HB3 H 1.56 0.01 1 273 . 27 LYS HG2 H 1.22 0.01 1 274 . 27 LYS HG3 H 1.22 0.01 1 275 . 27 LYS HD2 H 1.41 0.01 1 276 . 27 LYS HD3 H 1.41 0.01 1 277 . 27 LYS HE2 H 2.67 0.01 1 278 . 27 LYS HE3 H 2.67 0.01 1 279 . 27 LYS N N 117.6 0.1 1 280 . 27 LYS CA C 52.6 0.1 1 281 . 27 LYS CB C 35.9 0.1 1 282 . 27 LYS CD C 31.0 0.1 1 283 . 28 ILE H H 9.52 0.01 1 284 . 28 ILE HA H 4.47 0.01 1 285 . 28 ILE HB H 1.80 0.01 1 286 . 28 ILE HG2 H 0.93 0.01 1 287 . 28 ILE HG12 H 1.28 0.01 2 288 . 28 ILE HG13 H 0.14 0.01 2 289 . 28 ILE HD1 H 0.01 0.01 1 290 . 28 ILE N N 122.1 0.1 1 291 . 28 ILE CA C 59.2 0.1 1 292 . 28 ILE CB C 37.0 0.1 1 293 . 28 ILE CG1 C 25.5 0.1 1 294 . 28 ILE CG2 C 15.4 0.1 1 295 . 28 ILE CD1 C 13.9 0.1 1 296 . 29 SER H H 8.75 0.01 1 297 . 29 SER HA H 4.94 0.01 1 298 . 29 SER HB2 H 4.47 0.01 2 299 . 29 SER HB3 H 3.92 0.01 2 300 . 29 SER N N 123.8 0.1 1 301 . 29 SER CA C 53.9 0.1 1 302 . 29 SER CB C 65.3 0.1 1 303 . 30 PHE H H 9.63 0.01 1 304 . 30 PHE HA H 3.92 0.01 1 305 . 30 PHE HB2 H 3.25 0.01 2 306 . 30 PHE HB3 H 3.19 0.01 2 307 . 30 PHE HD1 H 7.04 0.01 1 308 . 30 PHE HD2 H 7.04 0.01 1 309 . 30 PHE HE1 H 7.44 0.01 1 310 . 30 PHE HE2 H 7.44 0.01 1 311 . 30 PHE HZ H 7.23 0.01 1 312 . 30 PHE N N 123.3 0.1 1 313 . 30 PHE CA C 61.4 0.1 1 314 . 30 PHE CB C 37.7 0.1 1 315 . 31 LYS H H 8.29 0.01 1 316 . 31 LYS HA H 3.90 0.01 1 317 . 31 LYS HB2 H 2.00 0.01 2 318 . 31 LYS HB3 H 1.90 0.01 2 319 . 31 LYS HG2 H 1.63 0.01 2 320 . 31 LYS HG3 H 1.52 0.01 2 321 . 31 LYS HD2 H 1.74 0.01 1 322 . 31 LYS HD3 H 1.74 0.01 1 323 . 31 LYS HE2 H 3.02 0.01 1 324 . 31 LYS HE3 H 3.02 0.01 1 325 . 31 LYS N N 117.8 0.1 1 326 . 31 LYS CA C 58.2 0.1 1 327 . 31 LYS CB C 30.3 0.1 1 328 . 31 LYS CG C 22.8 0.1 1 329 . 31 LYS CD C 26.9 0.1 1 330 . 31 LYS CE C 39.6 0.1 1 331 . 32 ASN H H 7.80 0.01 1 332 . 32 ASN HA H 4.79 0.01 1 333 . 32 ASN HB2 H 3.54 0.01 2 334 . 32 ASN HB3 H 3.25 0.01 2 335 . 32 ASN N N 120.0 0.1 1 336 . 32 ASN CA C 55.4 0.1 1 337 . 32 ASN CB C 38.1 0.1 1 338 . 33 LEU H H 8.03 0.01 1 339 . 33 LEU HA H 3.92 0.01 1 340 . 33 LEU HB2 H 1.64 0.01 2 341 . 33 LEU HB3 H 1.35 0.01 2 342 . 33 LEU HG H 1.52 0.01 1 343 . 33 LEU HD1 H 0.65 0.01 2 344 . 33 LEU HD2 H 0.57 0.01 2 345 . 33 LEU N N 119.8 0.1 1 346 . 33 LEU CA C 56.4 0.1 1 347 . 33 LEU CB C 40.7 0.1 1 348 . 33 LEU CG C 24.7 0.1 1 349 . 33 LEU CD1 C 22.8 0.1 1 350 . 33 LEU CD2 C 24.0 0.1 1 351 . 34 LYS H H 8.49 0.01 1 352 . 34 LYS HA H 3.65 0.01 1 353 . 34 LYS HB2 H 1.67 0.01 2 354 . 34 LYS HB3 H 1.23 0.01 2 355 . 34 LYS HG2 H 0.86 0.01 1 356 . 34 LYS HG3 H 0.86 0.01 1 357 . 34 LYS HD2 H 1.48 0.01 1 358 . 34 LYS HD3 H 1.48 0.01 1 359 . 34 LYS HE2 H 2.99 0.01 1 360 . 34 LYS HE3 H 2.99 0.01 1 361 . 34 LYS N N 119.6 0.1 1 362 . 34 LYS CA C 57.8 0.1 1 363 . 34 LYS CB C 29.9 0.1 1 364 . 34 LYS CG C 23.6 0.1 1 365 . 34 LYS CE C 40.7 0.1 1 366 . 35 ARG H H 7.56 0.01 1 367 . 35 ARG HA H 4.00 0.01 1 368 . 35 ARG HB2 H 2.31 0.01 1 369 . 35 ARG HB3 H 2.31 0.01 1 370 . 35 ARG HG2 H 1.99 0.01 2 371 . 35 ARG HG3 H 1.85 0.01 2 372 . 35 ARG HD2 H 3.16 0.01 1 373 . 35 ARG HD3 H 3.16 0.01 1 374 . 35 ARG N N 120.2 0.1 1 375 . 35 ARG CA C 57.6 0.1 1 376 . 35 ARG CB C 26.6 0.1 1 377 . 35 ARG CG C 26.6 0.1 1 378 . 35 ARG CD C 40.7 0.1 1 379 . 36 VAL H H 8.12 0.01 1 380 . 36 VAL HA H 3.34 0.01 1 381 . 36 VAL HB H 2.21 0.01 1 382 . 36 VAL HG1 H 1.08 0.01 2 383 . 36 VAL HG2 H 0.71 0.01 2 384 . 36 VAL N N 120.9 0.1 1 385 . 36 VAL CA C 65.6 0.1 1 386 . 36 VAL CB C 29.9 0.1 1 387 . 36 VAL CG1 C 21.8 0.1 1 388 . 36 VAL CG2 C 20.6 0.1 1 389 . 37 ALA H H 8.56 0.01 1 390 . 37 ALA HA H 3.76 0.01 1 391 . 37 ALA HB H 1.48 0.01 1 392 . 37 ALA N N 121.2 0.1 1 393 . 37 ALA CA C 54.7 0.1 1 394 . 37 ALA CB C 15.8 0.1 1 395 . 38 LYS H H 7.79 0.01 1 396 . 38 LYS HA H 4.13 0.01 1 397 . 38 LYS HB2 H 1.98 0.01 1 398 . 38 LYS HB3 H 1.98 0.01 1 399 . 38 LYS HG2 H 1.57 0.01 2 400 . 38 LYS HG3 H 1.46 0.01 2 401 . 38 LYS HD2 H 1.71 0.01 1 402 . 38 LYS HD3 H 1.71 0.01 1 403 . 38 LYS HE2 H 2.99 0.01 1 404 . 38 LYS HE3 H 2.99 0.01 1 405 . 38 LYS N N 116.9 0.1 1 406 . 38 LYS CA C 57.0 0.1 1 407 . 38 LYS CB C 30.3 0.1 1 408 . 38 LYS CG C 22.8 0.1 1 409 . 38 LYS CD C 27.3 0.1 1 410 . 38 LYS CE C 38.5 0.1 1 411 . 39 GLU H H 8.61 0.01 1 412 . 39 GLU HA H 3.99 0.01 1 413 . 39 GLU HB2 H 2.19 0.01 1 414 . 39 GLU HB3 H 2.19 0.01 1 415 . 39 GLU HG2 H 2.47 0.01 2 416 . 39 GLU HG3 H 1.96 0.01 2 417 . 39 GLU N N 122.2 0.1 1 418 . 39 GLU CA C 57.8 0.1 1 419 . 39 GLU CB C 34.8 0.1 1 420 . 39 GLU CG C 34.8 0.1 1 421 . 40 LEU H H 8.12 0.01 1 422 . 40 LEU HA H 4.25 0.01 1 423 . 40 LEU HB2 H 1.68 0.01 1 424 . 40 LEU HB3 H 1.68 0.01 1 425 . 40 LEU HG H 1.85 0.01 1 426 . 40 LEU HD1 H 0.86 0.01 2 427 . 40 LEU HD2 H 0.70 0.01 2 428 . 40 LEU N N 116.1 0.1 1 429 . 40 LEU CA C 53.1 0.1 1 430 . 40 LEU CB C 40.0 0.1 1 431 . 40 LEU CG C 24.7 0.1 1 432 . 40 LEU CD1 C 24.7 0.1 1 433 . 40 LEU CD2 C 20.6 0.1 1 434 . 41 GLY H H 7.80 0.01 1 435 . 41 GLY HA2 H 3.97 0.01 1 436 . 41 GLY HA3 H 3.83 0.01 1 437 . 41 GLY N N 109.4 0.1 1 438 . 41 GLY CA C 44.5 0.1 1 439 . 42 GLU H H 8.01 0.01 1 440 . 42 GLU HA H 4.41 0.01 1 441 . 42 GLU HB2 H 1.53 0.01 1 442 . 42 GLU HB3 H 1.53 0.01 1 443 . 42 GLU HG2 H 1.99 0.01 2 444 . 42 GLU HG3 H 2.02 0.01 2 445 . 42 GLU N N 118.9 0.1 1 446 . 42 GLU CA C 53.1 0.1 1 447 . 42 GLU CB C 28.8 0.1 1 448 . 42 GLU CG C 33.3 0.1 1 449 . 43 ASN H H 8.85 0.01 1 450 . 43 ASN HA H 4.69 0.01 1 451 . 43 ASN HB2 H 2.87 0.01 2 452 . 43 ASN HB3 H 2.69 0.01 2 453 . 43 ASN HD21 H 7.53 0.01 2 454 . 43 ASN HD22 H 6.78 0.01 2 455 . 43 ASN N N 124.7 0.1 1 456 . 43 ASN ND2 N 113.4 0.1 1 457 . 43 ASN CA C 51.1 0.1 1 458 . 43 ASN CB C 35.9 0.1 1 459 . 44 LEU H H 7.29 0.01 1 460 . 44 LEU HA H 4.73 0.01 1 461 . 44 LEU HB2 H 1.31 0.01 1 462 . 44 LEU HB3 H 1.31 0.01 1 463 . 44 LEU HG H 1.49 0.01 1 464 . 44 LEU HD1 H 0.76 0.01 2 465 . 44 LEU HD2 H 0.71 0.01 2 466 . 44 LEU N N 124.1 0.1 1 467 . 44 LEU CA C 52.5 0.1 1 468 . 44 LEU CB C 42.2 0.1 1 469 . 44 LEU CG C 26.2 0.1 1 470 . 44 LEU CD1 C 21.8 0.1 1 471 . 44 LEU CD2 C 24.7 0.1 1 472 . 45 THR H H 9.37 0.01 1 473 . 45 THR HA H 4.39 0.01 1 474 . 45 THR HB H 4.83 0.01 1 475 . 45 THR HG2 H 1.38 0.01 1 476 . 45 THR N N 116.4 0.1 1 477 . 45 THR CA C 59.2 0.1 1 478 . 45 THR CB C 69.4 0.1 1 479 . 45 THR CG2 C 19.9 0.1 1 480 . 46 ASP H H 9.07 0.01 1 481 . 46 ASP HA H 4.53 0.01 1 482 . 46 ASP HB2 H 2.87 0.01 2 483 . 46 ASP HB3 H 2.76 0.01 2 484 . 46 ASP N N 122.3 0.1 1 485 . 46 ASP CA C 56.4 0.1 1 486 . 46 ASP CB C 38.1 0.1 1 487 . 47 GLU H H 8.62 0.01 1 488 . 47 GLU HA H 4.07 0.01 1 489 . 47 GLU HB2 H 2.12 0.01 2 490 . 47 GLU HB3 H 1.97 0.01 2 491 . 47 GLU HG2 H 2.39 0.01 2 492 . 47 GLU HG3 H 2.32 0.01 2 493 . 47 GLU N N 119.9 0.1 1 494 . 47 GLU CA C 58.8 0.1 1 495 . 47 GLU CB C 27.7 0.1 1 496 . 47 GLU CG C 31.4 0.1 1 497 . 48 GLU H H 7.83 0.01 1 498 . 48 GLU HA H 3.98 0.01 1 499 . 48 GLU HB2 H 2.41 0.01 1 500 . 48 GLU HB3 H 2.41 0.01 1 501 . 48 GLU HG2 H 2.26 0.01 2 502 . 48 GLU HG3 H 1.79 0.01 2 503 . 48 GLU N N 121.9 0.1 1 504 . 48 GLU CA C 57.6 0.1 1 505 . 48 GLU CB C 34.8 0.1 1 506 . 48 GLU CG C 34.8 0.1 1 507 . 49 LEU H H 8.31 0.01 1 508 . 49 LEU HA H 4.01 0.01 1 509 . 49 LEU HB2 H 2.17 0.01 1 510 . 49 LEU HB3 H 2.17 0.01 1 511 . 49 LEU HG H 1.74 0.01 1 512 . 49 LEU HD1 H 0.98 0.01 2 513 . 49 LEU HD2 H 0.53 0.01 2 514 . 49 LEU N N 121.7 0.1 1 515 . 49 LEU CA C 55.7 0.1 1 516 . 49 LEU CB C 39.6 0.1 1 517 . 49 LEU CG C 23.6 0.1 1 518 . 49 LEU CD1 C 16.9 0.1 1 519 . 49 LEU CD2 C 21.4 0.1 1 520 . 50 GLN H H 8.51 0.01 2 521 . 50 GLN HA H 4.03 0.01 2 522 . 50 GLN HB2 H 2.17 0.01 1 523 . 50 GLN HB3 H 2.17 0.01 1 524 . 50 GLN HG2 H 2.46 0.01 2 525 . 50 GLN HG3 H 2.36 0.01 2 526 . 50 GLN HE21 H 7.56 0.01 2 527 . 50 GLN HE22 H 6.80 0.01 2 528 . 50 GLN NE2 N 114.6 0.1 1 529 . 50 GLN N N 119.7 0.1 1 530 . 50 GLN CA C 55.6 0.1 1 531 . 50 GLN CB C 27.7 0.1 1 532 . 50 GLN CG C 34.8 0.1 1 533 . 51 GLU H H 8.16 0.01 1 534 . 51 GLU HA H 4.18 0.01 1 535 . 51 GLU HB2 H 2.19 0.01 1 536 . 51 GLU HB3 H 2.19 0.01 1 537 . 51 GLU HG2 H 2.54 0.01 2 538 . 51 GLU HG3 H 2.39 0.01 2 539 . 51 GLU N N 120.2 0.1 1 540 . 51 GLU CA C 57.7 0.1 1 541 . 51 GLU CB C 34.8 0.1 1 542 . 51 GLU CG C 34.8 0.1 1 543 . 52 MET H H 7.56 0.01 1 544 . 52 MET HA H 4.28 0.01 1 545 . 52 MET HB2 H 2.25 0.01 1 546 . 52 MET HB3 H 2.25 0.01 1 547 . 52 MET HG2 H 2.68 0.01 1 548 . 52 MET HG3 H 2.68 0.01 1 549 . 52 MET N N 119.3 0.1 1 550 . 52 MET CA C 58.0 0.1 1 551 . 52 MET CB C 34.8 0.1 1 552 . 53 ILE H H 7.48 0.01 1 553 . 53 ILE HA H 3.79 0.01 1 554 . 53 ILE HB H 2.39 0.01 1 555 . 53 ILE HG2 H 0.89 0.01 1 556 . 53 ILE HG12 H 1.39 0.01 2 557 . 53 ILE HG13 H 1.70 0.01 2 558 . 53 ILE HD1 H 0.94 0.01 1 559 . 53 ILE N N 121.3 0.1 1 560 . 53 ILE CA C 62.7 0.1 1 561 . 53 ILE CB C 34.8 0.1 1 562 . 53 ILE CG1 C 26.6 0.1 1 563 . 53 ILE CG2 C 15.4 0.1 1 564 . 53 ILE CD1 C 9.49 0.1 1 565 . 54 ASP H H 8.81 0.01 1 566 . 54 ASP HA H 4.40 0.01 1 567 . 54 ASP HB2 H 2.82 0.01 2 568 . 54 ASP HB3 H 2.78 0.01 2 569 . 54 ASP N N 120.5 0.1 1 570 . 54 ASP CA C 55.8 0.1 1 571 . 54 ASP CB C 38.9 0.1 1 572 . 55 GLU H H 8.25 0.01 1 573 . 55 GLU HA H 4.15 0.01 1 574 . 55 GLU HB2 H 2.36 0.01 2 575 . 55 GLU HB3 H 2.26 0.01 2 576 . 55 GLU HG2 H 2.49 0.01 1 577 . 55 GLU HG3 H 2.49 0.01 1 578 . 55 GLU N N 117.8 0.1 1 579 . 55 GLU CA C 56.6 0.1 1 580 . 55 GLU CB C 34.8 0.1 1 581 . 55 GLU CG C 34.8 0.1 1 582 . 56 ALA H H 7.42 0.01 1 583 . 56 ALA HA H 4.40 0.01 1 584 . 56 ALA HB H 1.30 0.01 1 585 . 56 ALA N N 119.5 0.1 1 586 . 56 ALA CA C 50.2 0.1 1 587 . 56 ALA CB C 18.8 0.1 1 588 . 57 ASP H H 8.59 0.01 1 589 . 57 ASP HA H 4.54 0.01 1 590 . 57 ASP HB2 H 2.89 0.01 2 591 . 57 ASP HB3 H 2.56 0.01 2 592 . 57 ASP N N 119.9 0.1 1 593 . 57 ASP CA C 53.3 0.1 1 594 . 57 ASP CB C 40.3 0.1 1 595 . 58 ARG H H 8.57 0.01 1 596 . 58 ARG HA H 4.44 0.01 1 597 . 58 ARG HB2 H 2.06 0.01 2 598 . 58 ARG HB3 H 1.89 0.01 2 599 . 58 ARG HG2 H 1.75 0.01 1 600 . 58 ARG HG3 H 1.75 0.01 1 601 . 58 ARG HD2 H 3.21 0.01 1 602 . 58 ARG HD3 H 3.21 0.01 1 603 . 58 ARG N N 127.8 0.1 1 604 . 58 ARG CA C 54.5 0.1 1 605 . 58 ARG CB C 29.6 0.1 1 606 . 58 ARG CG C 24.3 0.1 1 607 . 58 ARG CD C 40.7 0.1 1 608 . 59 ASP H H 8.28 0.01 1 609 . 59 ASP HA H 4.72 0.01 1 610 . 59 ASP HB2 H 3.12 0.01 2 611 . 59 ASP HB3 H 2.60 0.01 2 612 . 59 ASP N N 117.3 0.1 1 613 . 59 ASP CA C 51.2 0.1 1 614 . 59 ASP CB C 38.1 0.1 1 615 . 60 GLY H H 7.73 0.01 1 616 . 60 GLY HA2 H 4.03 0.01 1 617 . 60 GLY HA3 H 3.88 0.01 1 618 . 60 GLY N N 108.9 0.1 1 619 . 60 GLY CA C 45.5 0.1 1 620 . 61 ASP H H 8.28 0.01 1 621 . 61 ASP HA H 4.59 0.01 1 622 . 61 ASP HB2 H 3.12 0.01 2 623 . 61 ASP HB3 H 2.58 0.01 2 624 . 61 ASP N N 120.6 0.1 1 625 . 61 ASP CA C 51.7 0.1 1 626 . 61 ASP CB C 38.9 0.1 1 627 . 62 GLY H H 9.87 0.01 1 628 . 62 GLY HA2 H 4.14 0.01 1 629 . 62 GLY HA3 H 3.58 0.01 1 630 . 62 GLY N N 112.8 0.1 1 631 . 62 GLY CA C 43.9 0.1 1 632 . 63 GLU H H 7.92 0.01 1 633 . 63 GLU HA H 4.90 0.01 1 634 . 63 GLU HB2 H 1.90 0.01 2 635 . 63 GLU HB3 H 1.56 0.01 2 636 . 63 GLU HG2 H 2.12 0.01 1 637 . 63 GLU HG3 H 2.12 0.01 1 638 . 63 GLU N N 117.5 0.1 1 639 . 63 GLU CA C 52.2 0.1 1 640 . 63 GLU CB C 33.3 0.1 1 641 . 63 GLU CG C 35.1 0.1 1 642 . 64 VAL H H 9.44 0.01 1 643 . 64 VAL HA H 5.05 0.01 1 644 . 64 VAL HB H 2.34 0.01 1 645 . 64 VAL HG1 H 1.13 0.01 2 646 . 64 VAL HG2 H 0.92 0.01 2 647 . 64 VAL N N 126.3 0.1 1 648 . 64 VAL CA C 60.3 0.1 1 649 . 64 VAL CB C 31.4 0.1 1 650 . 64 VAL CG1 C 20.6 0.1 1 651 . 64 VAL CG2 C 19.5 0.1 1 652 . 65 SER H H 9.83 0.01 1 653 . 65 SER HA H 4.83 0.01 1 654 . 65 SER HB2 H 4.51 0.01 2 655 . 65 SER HB3 H 4.29 0.01 2 656 . 65 SER N N 126.5 0.1 1 657 . 65 SER CA C 55.6 0.1 1 658 . 65 SER CB C 63.4 0.1 1 659 . 66 GLU H H 8.78 0.01 1 660 . 66 GLU HA H 2.94 0.01 1 661 . 66 GLU HB2 H 1.42 0.01 2 662 . 66 GLU HB3 H 1.39 0.01 2 663 . 66 GLU HG2 H 1.59 0.01 1 664 . 66 GLU HG3 H 1.59 0.01 1 665 . 66 GLU N N 122.5 0.1 1 666 . 66 GLU CA C 58.8 0.1 1 667 . 66 GLU CB C 34.8 0.1 1 668 . 66 GLU CG C 26.6 0.1 1 669 . 67 GLN H H 8.30 0.01 2 670 . 67 GLN HA H 3.95 0.01 2 671 . 67 GLN HB2 H 2.04 0.01 1 672 . 67 GLN HB3 H 2.04 0.01 1 673 . 67 GLN HG2 H 2.45 0.01 1 674 . 67 GLN HG3 H 2.45 0.01 1 675 . 67 GLN HE21 H 7.56 0.01 2 676 . 67 GLN HE22 H 6.82 0.01 2 677 . 67 GLN NE2 N 113.1 0.1 1 678 . 67 GLN N N 117.1 0.1 1 679 . 67 GLN CA C 57.8 0.1 1 680 . 67 GLN CB C 26.2 0.1 1 681 . 67 GLN CG C 32.2 0.1 1 682 . 68 GLU H H 7.70 0.01 1 683 . 68 GLU HA H 3.95 0.01 1 684 . 68 GLU HB2 H 2.20 0.01 1 685 . 68 GLU HB3 H 2.20 0.01 1 686 . 68 GLU HG2 H 2.58 0.01 2 687 . 68 GLU HG3 H 2.38 0.01 2 688 . 68 GLU N N 121.3 0.1 1 689 . 68 GLU CA C 56.9 0.1 1 690 . 68 GLU CB C 34.4 0.1 1 691 . 68 GLU CG C 35.5 0.1 1 692 . 69 PHE H H 8.90 0.01 1 693 . 69 PHE HA H 3.66 0.01 1 694 . 69 PHE HB2 H 3.13 0.01 2 695 . 69 PHE HB3 H 2.94 0.01 2 696 . 69 PHE HD1 H 7.23 0.01 1 697 . 69 PHE HD2 H 7.23 0.01 1 698 . 69 PHE HE1 H 7.20 0.01 1 699 . 69 PHE HE2 H 7.20 0.01 1 700 . 69 PHE HZ H 7.40 0.01 1 701 . 69 PHE N N 124.1 0.1 1 702 . 69 PHE CA C 59.0 0.1 1 703 . 69 PHE CB C 37.7 0.1 1 704 . 70 LEU H H 8.52 0.01 1 705 . 70 LEU HA H 3.64 0.01 1 706 . 70 LEU HB2 H 1.76 0.01 2 707 . 70 LEU HB3 H 1.56 0.01 2 708 . 70 LEU HG H 1.71 0.01 1 709 . 70 LEU HD1 H 0.94 0.01 2 710 . 70 LEU HD2 H 0.89 0.01 2 711 . 70 LEU N N 120.5 0.1 1 712 . 70 LEU CA C 56.8 0.1 1 713 . 70 LEU CB C 39.6 0.1 1 714 . 70 LEU CG C 25.5 0.1 1 715 . 70 LEU CD1 C 22.5 0.1 1 716 . 70 LEU CD2 C 23.6 0.1 1 717 . 71 ARG H H 7.38 0.01 1 718 . 71 ARG HA H 3.92 0.01 1 719 . 71 ARG HB2 H 1.85 0.01 1 720 . 71 ARG HB3 H 1.85 0.01 1 721 . 71 ARG HG2 H 1.71 0.01 2 722 . 71 ARG HG3 H 1.44 0.01 2 723 . 71 ARG HD2 H 3.21 0.01 1 724 . 71 ARG HD3 H 3.21 0.01 1 725 . 71 ARG N N 116.6 0.1 1 726 . 71 ARG CA C 57.8 0.1 1 727 . 71 ARG CB C 29.9 0.1 1 728 . 71 ARG CG C 25.8 0.1 1 729 . 71 ARG CD C 41.4 0.1 1 730 . 72 ILE H H 7.38 0.01 1 731 . 72 ILE HA H 4.05 0.01 1 732 . 72 ILE HB H 1.54 0.01 1 733 . 72 ILE HG2 H 0.27 0.01 1 734 . 72 ILE HG12 H 1.04 0.01 2 735 . 72 ILE HG13 H 1.13 0.01 2 736 . 72 ILE HD1 H 0.57 0.01 1 737 . 72 ILE N N 118.4 0.1 1 738 . 72 ILE CA C 59.7 0.1 1 739 . 72 ILE CB C 35.9 0.1 1 740 . 72 ILE CG1 C 26.9 0.1 1 741 . 72 ILE CG2 C 15.4 0.1 1 742 . 72 ILE CD1 C 11.3 0.1 1 743 . 73 MET H H 7.70 0.01 1 744 . 73 MET HA H 4.29 0.01 1 745 . 73 MET HB2 H 1.38 0.01 1 746 . 73 MET HB3 H 1.38 0.01 1 747 . 73 MET HG2 H 1.64 0.01 1 748 . 73 MET HG3 H 1.64 0.01 1 749 . 73 MET N N 120.7 0.1 1 750 . 73 MET CA C 53.5 0.1 1 751 . 73 MET CB C 38.5 0.1 1 752 . 74 LYS H H 7.60 0.01 1 753 . 74 LYS HA H 4.12 0.01 1 754 . 74 LYS HB2 H 1.85 0.01 1 755 . 74 LYS HB3 H 1.85 0.01 1 756 . 74 LYS HG2 H 1.49 0.01 2 757 . 74 LYS HG3 H 1.38 0.01 2 758 . 74 LYS HD2 H 1.64 0.01 1 759 . 74 LYS HD3 H 1.64 0.01 1 760 . 74 LYS HE2 H 2.91 0.01 1 761 . 74 LYS HE3 H 2.91 0.01 1 762 . 74 LYS N N 119.8 0.1 1 763 . 74 LYS CA C 55.8 0.1 1 764 . 74 LYS CB C 30.3 0.1 1 765 . 74 LYS CG C 22.8 0.1 1 766 . 74 LYS CD C 34.4 0.1 1 767 . 74 LYS CE C 39.6 0.1 1 768 . 75 LYS H H 7.59 0.01 1 769 . 75 LYS HA H 4.25 0.01 1 770 . 75 LYS HB2 H 2.00 0.01 2 771 . 75 LYS HB3 H 1.85 0.01 2 772 . 75 LYS HG2 H 1.49 0.01 1 773 . 75 LYS HG3 H 1.49 0.01 1 774 . 75 LYS HD2 H 1.71 0.01 1 775 . 75 LYS HD3 H 1.71 0.01 1 776 . 75 LYS HE2 H 3.02 0.01 1 777 . 75 LYS HE3 H 3.02 0.01 1 778 . 75 LYS N N 119.5 0.1 1 779 . 75 LYS CA C 55.7 0.1 1 780 . 75 LYS CB C 31.0 0.1 1 781 . 75 LYS CG C 22.8 0.1 1 782 . 75 LYS CD C 26.6 0.1 1 783 . 75 LYS CE C 39.6 0.1 1 784 . 76 THR H H 7.76 0.01 1 785 . 76 THR HA H 4.41 0.01 1 786 . 76 THR HB H 4.22 0.01 1 787 . 76 THR HG2 H 1.25 0.01 1 788 . 76 THR N N 113.8 0.1 1 789 . 76 THR CB C 67.9 0.1 1 790 . 76 THR CG2 C 19.5 0.1 1 791 . 77 SER H H 8.15 0.01 1 792 . 77 SER HA H 4.44 0.01 1 793 . 77 SER HB2 H 3.92 0.01 1 794 . 77 SER HB3 H 3.92 0.01 1 795 . 77 SER N N 117.8 0.1 1 796 . 77 SER CA C 56.4 0.1 1 797 . 77 SER CB C 61.6 0.1 1 798 . 78 LEU H H 8.33 0.01 1 799 . 78 LEU HA H 4.21 0.01 1 800 . 78 LEU HB2 H 1.50 0.01 2 801 . 78 LEU HB3 H 1.38 0.01 2 802 . 78 LEU HG H 1.50 0.01 1 803 . 78 LEU HD1 H 0.87 0.01 2 804 . 78 LEU HD2 H 0.81 0.01 2 805 . 78 LEU N N 124.6 0.1 1 806 . 78 LEU CA C 54.0 0.1 1 807 . 78 LEU CB C 40.7 0.1 1 808 . 78 LEU CG C 24.7 0.1 1 809 . 78 LEU CD1 C 21.4 0.1 1 810 . 78 LEU CD2 C 22.8 0.1 1 811 . 79 TYR H H 7.46 0.01 1 812 . 79 TYR HA H 4.39 0.01 1 813 . 79 TYR HB2 H 3.09 0.01 2 814 . 79 TYR HB3 H 2.79 0.01 2 815 . 79 TYR HD1 H 7.07 0.01 1 816 . 79 TYR HD2 H 7.07 0.01 1 817 . 79 TYR HE1 H 6.80 0.01 1 818 . 79 TYR HE2 H 6.80 0.01 1 819 . 79 TYR N N 123.3 0.1 1 820 . 79 TYR CA C 57.3 0.1 1 821 . 79 TYR CB C 38.2 0.1 1 stop_ save_ save_chemical_shift_assignment_P1-XPC _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $Sample_conditions_one _Chem_shift_reference_set_label $chem_shift_reference_SC-CEN2-P1-XPC _Mol_system_component_name 'P1-XPC 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 ASN HA H 4.40 0.01 1 2 . 1 ASN HB2 H 2.79 0.01 1 3 . 1 ASN HB3 H 2.79 0.01 1 4 . 2 TRP H H 8.58 0.01 1 5 . 2 TRP HA H 4.18 0.01 1 6 . 2 TRP HB2 H 3.14 0.01 1 7 . 2 TRP HB3 H 3.14 0.01 1 8 . 2 TRP HD1 H 7.56 0.01 1 9 . 2 TRP HE1 H 10.02 0.01 1 10 . 2 TRP HE3 H 7.41 0.01 1 11 . 2 TRP HH2 H 6.73 0.01 1 12 . 2 TRP HZ2 H 7.08 0.01 1 13 . 2 TRP HZ3 H 6.17 0.01 1 14 . 3 LYS H H 7.80 0.01 1 15 . 3 LYS HA H 4.27 0.01 1 16 . 3 LYS HB2 H 1.91 0.01 1 17 . 3 LYS HB3 H 1.91 0.01 1 18 . 4 LEU H H 7.97 0.01 1 19 . 4 LEU HA H 4.04 0.01 1 20 . 4 LEU HB2 H 1.88 0.01 2 21 . 4 LEU HB3 H 1.72 0.01 2 22 . 5 LEU H H 8.63 0.01 1 23 . 5 LEU HA H 4.01 0.01 1 24 . 6 ALA H H 7.77 0.01 1 25 . 6 ALA HA H 4.16 0.01 1 26 . 6 ALA HB H 1.30 0.01 1 27 . 7 LYS H H 8.00 0.01 1 28 . 8 GLY H H 8.54 0.01 1 29 . 9 LEU H H 8.17 0.01 1 30 . 9 LEU HA H 3.98 0.01 1 31 . 9 LEU HB2 H 1.91 0.01 2 32 . 9 LEU HB3 H 1.31 0.01 2 33 . 9 LEU HG H 1.56 0.01 1 34 . 9 LEU HD1 H 0.63 0.01 2 35 . 9 LEU HD2 H -0.06 0.01 2 36 . 10 LEU H H 8.00 0.01 1 37 . 11 ILE H H 8.06 0.01 1 38 . 11 ILE HA H 4.02 0.01 1 39 . 11 ILE HG2 H 0.67 0.01 1 40 . 12 ARG H H 8.66 0.01 1 41 . 12 ARG HA H 4.19 0.01 1 42 . 13 GLU H H 8.54 0.01 1 43 . 14 ARG H H 7.86 0.01 1 44 . 15 LEU H H 7.93 0.01 1 stop_ save_