data_5014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence Specific Resonance Assignment of the Central Domain of Cardiac Myosin Binding Protein C (MyBP-C) ; _BMRB_accession_number 5014 _BMRB_flat_file_name bmr5014.str _Entry_type original _Submission_date 2001-05-21 _Accession_date 2001-05-21 _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 Idowu Seraphina M . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 587 "13C chemical shifts" 480 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-16 update author 'update of the chemical shift data tables' 2001-05-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence Specific Resonance Assignment of the Central Domain of Cardiac Myosin Binding Protein C (MyBP-C) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21880672 _PubMed_ID 11883787 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Idowu Seraphina M. . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 22 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 200 _Year 2002 _Details . loop_ _Keyword muscle stop_ save_ ################################## # Molecular system description # ################################## save_system_cC5 _Saveframe_category molecular_system _Mol_system_name 'MyBP-C cC5' _Abbreviation_common cC5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cC5 $cC5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'myosin binding protein' 'muscle protein' 'regulatory protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cC5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'domain 5 of cardiac myosin binding protein C' _Abbreviation_common cC5 _Molecular_mass 14243.0 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; RQEPPKIHLDCPGRIPDTIV VVAGNKLRLDVPISGDPAPT VIWQKAITQGNKAPARPAPD APEDTGDSDEWVFDKKLLCE TEGRVRVETTKDRSIFTVEG AEKEDEGVYTVTVKNPVGED QVNLTVKVID ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLN 3 GLU 4 PRO 5 PRO 6 LYS 7 ILE 8 HIS 9 LEU 10 ASP 11 CYS 12 PRO 13 GLY 14 ARG 15 ILE 16 PRO 17 ASP 18 THR 19 ILE 20 VAL 21 VAL 22 VAL 23 ALA 24 GLY 25 ASN 26 LYS 27 LEU 28 ARG 29 LEU 30 ASP 31 VAL 32 PRO 33 ILE 34 SER 35 GLY 36 ASP 37 PRO 38 ALA 39 PRO 40 THR 41 VAL 42 ILE 43 TRP 44 GLN 45 LYS 46 ALA 47 ILE 48 THR 49 GLN 50 GLY 51 ASN 52 LYS 53 ALA 54 PRO 55 ALA 56 ARG 57 PRO 58 ALA 59 PRO 60 ASP 61 ALA 62 PRO 63 GLU 64 ASP 65 THR 66 GLY 67 ASP 68 SER 69 ASP 70 GLU 71 TRP 72 VAL 73 PHE 74 ASP 75 LYS 76 LYS 77 LEU 78 LEU 79 CYS 80 GLU 81 THR 82 GLU 83 GLY 84 ARG 85 VAL 86 ARG 87 VAL 88 GLU 89 THR 90 THR 91 LYS 92 ASP 93 ARG 94 SER 95 ILE 96 PHE 97 THR 98 VAL 99 GLU 100 GLY 101 ALA 102 GLU 103 LYS 104 GLU 105 ASP 106 GLU 107 GLY 108 VAL 109 TYR 110 THR 111 VAL 112 THR 113 VAL 114 LYS 115 ASN 116 PRO 117 VAL 118 GLY 119 GLU 120 ASP 121 GLN 122 VAL 123 ASN 124 LEU 125 THR 126 VAL 127 LYS 128 VAL 129 ILE 130 ASP 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 1GXE "Central Domain Of Cardiac Myosin Binding Protein C" 100.00 139 100.00 100.00 5.19e-87 DBJ BAF84258 "unnamed protein product [Homo sapiens]" 100.00 1274 99.23 100.00 1.18e-78 DBJ BAG60177 "unnamed protein product [Homo sapiens]" 100.00 808 100.00 100.00 3.24e-81 EMBL CAA58882 "cardiac myosin-binding protein C [Homo sapiens]" 100.00 1274 100.00 100.00 2.85e-79 EMBL CAA71216 "myosin binding protein C gene [Homo sapiens]" 100.00 1274 100.00 100.00 3.09e-79 GB AAC04620 "cardiac myosin binding protein-C [Homo sapiens]" 100.00 1274 100.00 100.00 2.76e-79 GB AAI36544 "Myosin binding protein C, cardiac [Homo sapiens]" 100.00 1274 100.00 100.00 2.76e-79 GB AAI36547 "Myosin binding protein C, cardiac [Homo sapiens]" 100.00 1274 100.00 100.00 2.76e-79 GB AAI42686 "Myosin binding protein C, cardiac [Homo sapiens]" 100.00 1274 100.00 100.00 2.76e-79 GB AAI51212 "Myosin binding protein C, cardiac [Homo sapiens]" 100.00 1274 100.00 100.00 2.76e-79 REF NP_000247 "myosin-binding protein C, cardiac-type [Homo sapiens]" 100.00 1274 100.00 100.00 2.76e-79 REF XP_002808117 "PREDICTED: LOW QUALITY PROTEIN: myosin-binding protein C, cardiac-type-like [Macaca mulatta]" 100.00 1281 97.69 99.23 1.35e-77 REF XP_002821860 "PREDICTED: myosin-binding protein C, cardiac-type isoform X2 [Pongo abelii]" 100.00 1274 100.00 100.00 1.72e-79 REF XP_003278987 "PREDICTED: myosin-binding protein C, cardiac-type [Nomascus leucogenys]" 100.00 881 98.46 99.23 9.13e-80 REF XP_003815230 "PREDICTED: myosin-binding protein C, cardiac-type [Pan paniscus]" 100.00 1274 100.00 100.00 3.06e-79 SP Q14896 "RecName: Full=Myosin-binding protein C, cardiac-type; Short=Cardiac MyBP-C; AltName: Full=C-protein, cardiac muscle isoform [Ho" 100.00 1274 100.00 100.00 2.76e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Tissue _Fraction _Plasmid _Gene_mnemonic $cC5 Human 9606 Eukaryota Metazoa Homo sapiens heart muscle sarcomere pET-8a MYBPC3 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 $cC5 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cC5 . mM 0.7 1.3 '[U-95% 13C; U-95% 15N]' NaN3 0.02 % . . . EDTA 2 mM . . . DTT 4 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cC5 1.4 mM '[U-95% 15N]' NaN3 0.02 % . EDTA 2 mM . DTT 4 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 1.8 loop_ _Task 'spectral processing' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'spectral analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label . save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_1H_15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 15N NOESY' _Sample_label . save_ save_1H_15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 15N TOCSY' _Sample_label . save_ save_1H_13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 13C NOESY' _Sample_label . save_ save_HCCH_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_standard_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.04 n/a temperature 298 0.3 K 'ionic strength' 0.1 0.005 M 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_assign_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name cC5 _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 ARG N N 120.434 0.050 1 2 . 1 ARG H H 7.942 0.005 1 3 . 1 ARG CA C 56.729 0.050 1 4 . 1 ARG HA H 4.120 0.005 1 5 . 2 GLN N N 121.159 0.050 1 6 . 2 GLN H H 8.087 0.005 1 7 . 2 GLN CA C 55.613 0.050 1 8 . 2 GLN HA H 4.266 0.005 1 9 . 2 GLN C C 175.473 0.050 1 10 . 2 GLN CB C 31.043 0.050 1 11 . 2 GLN HB2 H 1.773 0.005 2 12 . 2 GLN HB3 H 1.879 0.005 2 13 . 2 GLN CG C 34.569 0.050 1 14 . 2 GLN HG2 H 2.018 0.005 2 15 . 2 GLN HG3 H 2.158 0.005 2 16 . 2 GLN NE2 N 111.158 0.050 1 17 . 2 GLN HE21 H 7.260 0.005 1 18 . 2 GLN HE22 H 6.514 0.005 1 19 . 3 GLU N N 123.674 0.050 1 20 . 3 GLU H H 9.424 0.005 1 21 . 3 GLU CA C 52.998 0.050 1 22 . 3 GLU HA H 4.739 0.005 1 23 . 3 GLU C C 174.062 0.050 1 24 . 3 GLU CB C 32.546 0.050 1 25 . 3 GLU HB2 H 1.776 0.005 2 26 . 3 GLU HB3 H 1.640 0.005 2 27 . 3 GLU CG C 35.683 0.050 1 28 . 3 GLU HG2 H 2.059 0.005 1 29 . 4 PRO CA C 62.954 0.050 1 30 . 4 PRO HA H 4.401 0.005 1 31 . 4 PRO CD C 51.017 0.050 1 32 . 4 PRO HB2 H 2.170 0.005 1 33 . 4 PRO HG2 H 1.918 0.005 1 34 . 4 PRO HD2 H 3.579 0.005 1 35 . 5 PRO CA C 61.944 0.050 1 36 . 5 PRO HA H 4.789 0.005 1 37 . 5 PRO C C 174.948 0.050 1 38 . 5 PRO CB C 33.147 0.050 1 39 . 5 PRO HB2 H 1.710 0.005 2 40 . 5 PRO HB3 H 1.607 0.005 2 41 . 5 PRO HD2 H 3.541 0.005 1 42 . 6 LYS N N 118.156 0.050 1 43 . 6 LYS H H 7.544 0.005 1 44 . 6 LYS CA C 54.212 0.050 1 45 . 6 LYS HA H 4.407 0.005 1 46 . 6 LYS C C 174.713 0.050 1 47 . 6 LYS CB C 37.109 0.050 1 48 . 6 LYS CG C 25.073 0.050 1 49 . 6 LYS HB2 H 1.464 0.005 1 50 . 6 LYS HG2 H 1.116 0.005 1 51 . 7 ILE N N 123.470 0.050 1 52 . 7 ILE H H 8.451 0.005 1 53 . 7 ILE CA C 60.510 0.050 1 54 . 7 ILE HA H 4.083 0.005 1 55 . 7 ILE C C 173.021 0.050 1 56 . 7 ILE CB C 39.279 0.050 1 57 . 7 ILE HB H 1.248 0.005 1 58 . 7 ILE CG2 C 18.596 0.050 1 59 . 7 ILE HG2 H 0.704 0.005 1 60 . 7 ILE CD1 C 15.410 0.050 1 61 . 7 ILE HD1 H 0.433 0.005 1 62 . 8 HIS N N 128.214 0.050 1 63 . 8 HIS H H 8.166 0.005 1 64 . 8 HIS CA C 55.141 0.050 1 65 . 8 HIS HA H 4.511 0.005 1 66 . 8 HIS C C 175.843 0.050 1 67 . 8 HIS CB C 30.133 0.050 1 68 . 8 HIS HB2 H 2.860 0.005 2 69 . 8 HIS HB3 H 2.623 0.005 2 70 . 8 HIS HD2 H 6.424 0.005 2 71 . 9 LEU N N 122.633 0.050 1 72 . 9 LEU H H 7.751 0.005 1 73 . 9 LEU CA C 54.494 0.050 1 74 . 9 LEU HA H 4.317 0.005 1 75 . 9 LEU C C 176.982 0.050 1 76 . 9 LEU CB C 43.713 0.050 1 77 . 9 LEU HB2 H 1.447 0.005 2 78 . 9 LEU HB3 H 1.396 0.005 2 79 . 9 LEU CD1 C 24.226 0.050 2 80 . 9 LEU HD1 H 0.554 0.005 2 81 . 9 LEU CD2 C 23.865 0.050 2 82 . 9 LEU HD2 H 0.775 0.005 2 83 . 10 ASP N N 122.191 0.050 1 84 . 10 ASP H H 8.538 0.005 1 85 . 10 ASP CA C 54.144 0.050 1 86 . 10 ASP HA H 4.454 0.005 1 87 . 10 ASP C C 175.707 0.050 1 88 . 10 ASP CB C 40.943 0.050 1 89 . 10 ASP HB2 H 2.582 0.005 2 90 . 10 ASP HB3 H 2.441 0.005 2 91 . 11 CYS N N 119.192 0.050 1 92 . 11 CYS H H 7.853 0.005 1 93 . 11 CYS CA C 55.100 0.050 1 94 . 11 CYS HA H 4.698 0.005 1 95 . 11 CYS C C 172.763 0.050 1 96 . 11 CYS CB C 40.955 0.050 1 97 . 11 CYS HB2 H 2.736 0.005 1 98 . 12 PRO CA C 62.188 0.050 1 99 . 12 PRO HA H 3.933 0.005 1 100 . 12 PRO C C 176.915 0.050 1 101 . 12 PRO CB C 32.907 0.050 1 102 . 12 PRO CD C 50.828 0.050 1 103 . 12 PRO HB2 H 1.945 0.005 1 104 . 12 PRO HD2 H 3.595 0.005 1 105 . 13 GLY N N 112.422 0.050 1 106 . 13 GLY H H 8.210 0.005 1 107 . 13 GLY CA C 45.241 0.050 1 108 . 13 GLY C C 174.466 0.050 1 109 . 13 GLY HA2 H 3.796 0.005 1 110 . 14 ARG N N 117.729 0.050 1 111 . 14 ARG H H 7.978 0.005 1 112 . 14 ARG CA C 56.728 0.050 1 113 . 14 ARG HA H 4.042 0.005 1 114 . 14 ARG C C 175.846 0.050 1 115 . 14 ARG CB C 31.011 0.050 1 116 . 14 ARG CG C 27.421 0.050 1 117 . 14 ARG NE N 112.138 0.050 1 118 . 14 ARG HE H 6.905 0.005 1 119 . 14 ARG HB2 H 1.690 0.005 1 120 . 14 ARG HG2 H 1.454 0.005 1 121 . 14 ARG HD2 H 3.045 0.005 1 122 . 15 ILE N N 120.355 0.050 1 123 . 15 ILE H H 7.655 0.005 1 124 . 15 ILE CA C 58.187 0.050 1 125 . 15 ILE HA H 4.411 0.005 1 126 . 15 ILE C C 174.433 0.050 1 127 . 15 ILE CB C 39.081 0.050 1 128 . 15 ILE HB H 1.706 0.005 1 129 . 15 ILE CG2 C 17.483 0.050 1 130 . 15 ILE HG2 H 0.816 0.005 1 131 . 15 ILE CD1 C 14.124 0.050 1 132 . 15 ILE HD1 H 0.463 0.005 1 133 . 16 PRO CA C 62.748 0.050 1 134 . 16 PRO HA H 4.396 0.005 1 135 . 16 PRO CB C 32.698 0.050 1 136 . 16 PRO CD C 51.366 0.050 1 137 . 16 PRO HB2 H 1.914 0.005 1 138 . 16 PRO HD2 H 3.711 0.005 1 139 . 17 ASP N N 122.017 0.050 1 140 . 17 ASP H H 8.326 0.005 1 141 . 17 ASP CA C 54.048 0.050 1 142 . 17 ASP HA H 4.744 0.005 1 143 . 17 ASP C C 174.648 0.050 1 144 . 17 ASP CB C 38.959 0.050 1 145 . 17 ASP HB2 H 2.437 0.005 2 146 . 17 ASP HB3 H 2.579 0.005 2 147 . 18 THR N N 119.678 0.050 1 148 . 18 THR H H 8.187 0.005 1 149 . 18 THR CA C 63.651 0.050 1 150 . 18 THR HA H 4.125 0.005 1 151 . 18 THR C C 173.823 0.050 1 152 . 18 THR CB C 70.161 0.050 1 153 . 18 THR HB H 3.715 0.005 1 154 . 18 THR CG2 C 22.444 0.050 1 155 . 18 THR HG2 H 0.854 0.005 1 156 . 19 ILE N N 131.451 0.050 1 157 . 19 ILE H H 8.914 0.005 1 158 . 19 ILE CA C 61.052 0.050 1 159 . 19 ILE HA H 3.990 0.005 1 160 . 19 ILE C C 175.119 0.050 1 161 . 19 ILE CB C 39.444 0.050 1 162 . 19 ILE HB H 1.678 0.005 1 163 . 19 ILE CG2 C 17.791 0.050 1 164 . 19 ILE HG2 H 0.833 0.005 1 165 . 19 ILE CD1 C 14.744 0.050 1 166 . 19 ILE HD1 H 0.696 0.005 1 167 . 20 VAL N N 127.839 0.050 1 168 . 20 VAL H H 8.292 0.005 1 169 . 20 VAL CA C 61.082 0.050 1 170 . 20 VAL HA H 4.804 0.005 1 171 . 20 VAL CB C 33.251 0.050 1 172 . 20 VAL HB H 1.702 0.005 1 173 . 20 VAL CG1 C 21.312 0.050 2 174 . 20 VAL HG1 H 0.574 0.005 2 175 . 20 VAL CG2 C 22.709 0.050 2 176 . 20 VAL HG2 H 0.680 0.005 2 177 . 21 VAL N N 128.341 0.050 1 178 . 21 VAL H H 8.865 0.005 1 179 . 21 VAL CA C 59.035 0.050 1 180 . 21 VAL HA H 4.366 0.005 1 181 . 21 VAL C C 175.953 0.050 1 182 . 21 VAL CB C 35.964 0.050 1 183 . 21 VAL HB H 1.622 0.005 1 184 . 21 VAL CG1 C 22.993 0.050 2 185 . 21 VAL HG1 H 0.615 0.005 2 186 . 21 VAL CG2 C 21.309 0.050 2 187 . 21 VAL HG2 H 0.670 0.005 2 188 . 22 VAL N N 128.359 0.050 1 189 . 22 VAL H H 8.242 0.005 1 190 . 22 VAL CA C 61.824 0.050 1 191 . 22 VAL HA H 3.990 0.005 1 192 . 22 VAL C C 176.350 0.050 1 193 . 22 VAL CB C 32.980 0.050 1 194 . 22 VAL HB H 1.856 0.005 1 195 . 22 VAL CG1 C 21.098 0.050 1 196 . 22 VAL HG1 H 0.736 0.005 1 197 . 23 ALA N N 130.063 0.050 1 198 . 23 ALA H H 8.762 0.005 1 199 . 23 ALA CA C 53.994 0.050 1 200 . 23 ALA HA H 3.574 0.005 1 201 . 23 ALA C C 178.430 0.050 1 202 . 23 ALA CB C 17.878 0.050 1 203 . 23 ALA HB H 1.128 0.005 1 204 . 24 GLY N N 112.115 0.050 1 205 . 24 GLY H H 9.593 0.005 1 206 . 24 GLY CA C 44.695 0.050 1 207 . 24 GLY HA2 H 3.289 0.005 1 208 . 24 GLY HA3 H 4.243 0.005 1 209 . 25 ASN N N 120.681 0.050 1 210 . 25 ASN H H 8.136 0.005 1 211 . 25 ASN CA C 51.921 0.050 1 212 . 25 ASN HA H 4.779 0.005 1 213 . 25 ASN CB C 39.927 0.050 1 214 . 25 ASN HB2 H 3.054 0.005 2 215 . 25 ASN HB3 H 2.675 0.005 2 216 . 26 LYS N N 119.878 0.050 1 217 . 26 LYS H H 8.136 0.005 1 218 . 26 LYS CA C 56.603 0.050 1 219 . 26 LYS HA H 4.316 0.005 1 220 . 26 LYS C C 176.173 0.050 1 221 . 26 LYS CB C 33.506 0.050 1 222 . 26 LYS HB2 H 1.620 0.005 1 223 . 26 LYS HG2 H 1.493 0.005 1 224 . 27 LEU N N 129.795 0.050 1 225 . 27 LEU H H 8.620 0.005 1 226 . 27 LEU CA C 53.483 0.050 1 227 . 27 LEU HA H 4.329 0.005 1 228 . 27 LEU C C 173.840 0.050 1 229 . 27 LEU CB C 44.813 0.050 1 230 . 27 LEU HB2 H 1.069 0.005 2 231 . 27 LEU HB3 H 0.983 0.005 2 232 . 27 LEU CD1 C 24.415 0.050 2 233 . 27 LEU HD1 H 0.596 0.005 2 234 . 27 LEU CD2 C 25.931 0.050 2 235 . 27 LEU HD2 H 0.520 0.005 2 236 . 28 ARG N N 127.851 0.050 1 237 . 28 ARG H H 8.248 0.005 1 238 . 28 ARG CA C 54.768 0.050 1 239 . 28 ARG HA H 4.982 0.005 1 240 . 28 ARG C C 174.482 0.050 1 241 . 28 ARG CB C 33.106 0.050 1 242 . 28 ARG HB2 H 1.498 0.005 1 243 . 28 ARG HG2 H 1.163 0.005 1 244 . 29 LEU N N 128.771 0.050 1 245 . 29 LEU H H 9.278 0.005 1 246 . 29 LEU CA C 53.497 0.050 1 247 . 29 LEU HA H 4.545 0.005 1 248 . 29 LEU C C 173.869 0.050 1 249 . 29 LEU CB C 43.585 0.050 1 250 . 29 LEU HB2 H 1.162 0.005 2 251 . 29 LEU HB3 H 1.184 0.005 2 252 . 29 LEU CD1 C 24.753 0.050 2 253 . 29 LEU HD1 H 0.663 0.005 2 254 . 29 LEU CD2 C 25.451 0.050 2 255 . 29 LEU HD2 H 0.287 0.005 2 256 . 30 ASP N N 124.170 0.050 1 257 . 30 ASP H H 8.193 0.005 1 258 . 30 ASP CA C 53.113 0.050 1 259 . 30 ASP HA H 4.885 0.005 1 260 . 30 ASP C C 175.800 0.050 1 261 . 30 ASP CB C 43.263 0.050 1 262 . 30 ASP HB2 H 2.630 0.005 2 263 . 30 ASP HB3 H 2.113 0.005 2 264 . 31 VAL N N 124.129 0.050 1 265 . 31 VAL H H 8.787 0.005 1 266 . 31 VAL CA C 58.770 0.050 1 267 . 31 VAL HA H 4.544 0.005 1 268 . 31 VAL C C 173.840 0.050 1 269 . 31 VAL CB C 34.300 0.050 1 270 . 31 VAL HB H 2.113 0.005 1 271 . 31 VAL CG1 C 21.212 0.050 2 272 . 31 VAL HG1 H 0.791 0.005 2 273 . 31 VAL CG2 C 22.861 0.050 2 274 . 31 VAL HG2 H 0.608 0.005 2 275 . 32 PRO CA C 62.037 0.050 1 276 . 32 PRO HA H 4.733 0.005 1 277 . 32 PRO C C 176.950 0.050 1 278 . 32 PRO CB C 33.382 0.050 1 279 . 32 PRO CD C 50.652 0.050 1 280 . 32 PRO HB2 H 1.793 0.005 1 281 . 32 PRO HD2 H 3.546 0.005 1 282 . 33 ILE N N 116.664 0.050 1 283 . 33 ILE H H 7.678 0.005 1 284 . 33 ILE CA C 59.181 0.050 1 285 . 33 ILE HA H 5.257 0.005 1 286 . 33 ILE C C 174.753 0.050 1 287 . 33 ILE CB C 43.472 0.050 1 288 . 33 ILE HB H 1.473 0.005 1 289 . 33 ILE CG2 C 18.527 0.050 1 290 . 33 ILE HG2 H 0.601 0.005 1 291 . 33 ILE HD1 H 0.431 0.005 1 292 . 34 SER N N 113.920 0.050 1 293 . 34 SER H H 8.416 0.005 1 294 . 34 SER CA C 57.431 0.050 1 295 . 34 SER HA H 4.688 0.005 1 296 . 34 SER C C 173.512 0.050 1 297 . 34 SER CB C 65.880 0.050 1 298 . 34 SER HB2 H 3.642 0.005 2 299 . 34 SER HB3 H 3.863 0.005 2 300 . 35 GLY N N 106.553 0.050 1 301 . 35 GLY H H 7.982 0.005 1 302 . 35 GLY CA C 45.023 0.050 1 303 . 35 GLY HA2 H 3.130 0.005 1 304 . 35 GLY HA3 H 3.791 0.005 1 305 . 35 GLY C C 171.284 0.050 1 306 . 36 ASP N N 121.741 0.050 1 307 . 36 ASP H H 7.679 0.005 1 308 . 36 ASP CA C 51.903 0.050 1 309 . 36 ASP HA H 4.523 0.005 1 310 . 36 ASP CB C 44.199 0.050 1 311 . 36 ASP HB2 H 2.413 0.005 2 312 . 36 ASP HB3 H 2.270 0.005 2 313 . 37 PRO CA C 62.723 0.050 1 314 . 37 PRO HA H 4.090 0.005 1 315 . 37 PRO C C 176.262 0.050 1 316 . 37 PRO CB C 35.221 0.050 1 317 . 37 PRO HB2 H 2.330 0.005 2 318 . 37 PRO HB3 H 1.869 0.005 2 319 . 38 ALA N N 125.003 0.050 1 320 . 38 ALA H H 8.516 0.005 1 321 . 38 ALA CA C 50.558 0.050 1 322 . 38 ALA HA H 4.695 0.005 1 323 . 38 ALA C C 175.791 0.050 1 324 . 38 ALA CB C 18.653 0.050 1 325 . 38 ALA HB H 1.266 0.005 1 326 . 39 PRO CA C 62.592 0.050 1 327 . 39 PRO HA H 4.438 0.005 1 328 . 39 PRO C C 177.305 0.050 1 329 . 39 PRO CD C 50.640 0.050 1 330 . 39 PRO HD2 H 3.462 0.005 2 331 . 39 PRO HD3 H 3.558 0.005 2 332 . 40 THR N N 115.554 0.050 1 333 . 40 THR H H 8.820 0.005 1 334 . 40 THR CA C 62.321 0.050 1 335 . 40 THR HA H 4.177 0.005 1 336 . 40 THR C C 174.234 0.050 1 337 . 40 THR CB C 70.283 0.050 1 338 . 40 THR HB H 3.892 0.005 1 339 . 40 THR CG2 C 22.043 0.050 1 340 . 40 THR HG2 H 1.075 0.005 1 341 . 41 VAL N N 125.404 0.050 1 342 . 41 VAL H H 8.530 0.005 1 343 . 41 VAL CA C 61.293 0.050 1 344 . 41 VAL HA H 4.789 0.005 1 345 . 41 VAL C C 175.859 0.050 1 346 . 41 VAL CB C 33.623 0.050 1 347 . 41 VAL HB H 1.791 0.005 1 348 . 41 VAL HG1 H 0.666 0.005 2 349 . 41 VAL CG2 C 21.719 0.050 2 350 . 41 VAL HG2 H 0.564 0.005 2 351 . 42 ILE N N 129.059 0.050 1 352 . 42 ILE H H 8.839 0.005 1 353 . 42 ILE CA C 60.366 0.050 1 354 . 42 ILE HA H 4.314 0.005 1 355 . 42 ILE C C 174.834 0.050 1 356 . 42 ILE CB C 41.653 0.050 1 357 . 42 ILE HB H 1.456 0.005 1 358 . 42 ILE CG2 C 18.611 0.050 1 359 . 42 ILE HG2 H 0.654 0.005 1 360 . 42 ILE CD1 C 13.862 0.050 1 361 . 42 ILE HD1 H 0.563 0.005 1 362 . 43 TRP N N 128.660 0.050 1 363 . 43 TRP H H 8.915 0.005 1 364 . 43 TRP CA C 56.763 0.050 1 365 . 43 TRP HA H 4.869 0.005 1 366 . 43 TRP C C 176.063 0.050 1 367 . 43 TRP CB C 31.009 0.050 1 368 . 43 TRP HB2 H 3.033 0.005 2 369 . 43 TRP HB3 H 2.739 0.005 2 370 . 43 TRP HD1 H 6.947 0.005 2 371 . 43 TRP NE1 N 128.775 0.050 1 372 . 43 TRP HE1 H 9.865 0.005 1 373 . 43 TRP CE3 C 122.809 0.050 1 374 . 43 TRP HE3 H 6.222 0.005 1 375 . 43 TRP CZ2 C 113.973 0.050 1 376 . 43 TRP HZ2 H 6.930 0.005 1 377 . 43 TRP HZ3 H 6.607 0.005 1 378 . 43 TRP HH2 H 6.522 0.005 1 379 . 44 GLN N N 120.076 0.050 1 380 . 44 GLN H H 8.900 0.005 1 381 . 44 GLN CA C 53.805 0.050 1 382 . 44 GLN HA H 5.205 0.005 1 383 . 44 GLN C C 174.193 0.050 1 384 . 44 GLN NE2 N 112.843 0.050 1 385 . 44 GLN HE21 H 7.154 0.005 1 386 . 44 GLN HE22 H 7.026 0.005 1 387 . 44 GLN HB2 H 1.644 0.005 1 388 . 44 GLN HG2 H 1.686 0.005 1 389 . 45 LYS N N 121.857 0.050 1 390 . 45 LYS H H 8.715 0.005 1 391 . 45 LYS CA C 54.650 0.050 1 392 . 45 LYS HA H 4.463 0.005 1 393 . 45 LYS C C 175.392 0.050 1 394 . 45 LYS CB C 36.679 0.050 1 395 . 45 LYS HB2 H 1.475 0.005 1 396 . 46 ALA N N 129.208 0.050 1 397 . 46 ALA H H 8.193 0.005 1 398 . 46 ALA CA C 52.190 0.050 1 399 . 46 ALA HA H 4.339 0.005 1 400 . 46 ALA C C 177.657 0.050 1 401 . 46 ALA CB C 19.714 0.050 1 402 . 46 ALA HB H 1.119 0.005 1 403 . 47 ILE N N 122.250 0.050 1 404 . 47 ILE H H 8.266 0.005 1 405 . 47 ILE CA C 60.732 0.050 1 406 . 47 ILE HA H 4.141 0.005 1 407 . 47 ILE C C 176.940 0.050 1 408 . 47 ILE CB C 39.164 0.050 1 409 . 47 ILE HB H 1.637 0.005 1 410 . 47 ILE CG1 C 26.326 0.050 1 411 . 47 ILE CG2 C 18.482 0.050 1 412 . 47 ILE HG2 H 0.581 0.005 1 413 . 47 ILE CD1 C 13.407 0.050 1 414 . 47 ILE HD1 H 0.587 0.005 1 415 . 47 ILE HG12 H 1.221 0.005 1 416 . 48 THR N N 118.601 0.050 1 417 . 48 THR H H 8.177 0.005 1 418 . 48 THR CA C 61.426 0.050 1 419 . 48 THR HA H 4.293 0.005 1 420 . 48 THR C C 175.678 0.050 1 421 . 48 THR CB C 69.808 0.050 1 422 . 48 THR HB H 3.994 0.005 1 423 . 48 THR CG2 C 21.798 0.050 1 424 . 48 THR HG2 H 0.952 0.005 1 425 . 49 GLN N N 124.381 0.050 1 426 . 49 GLN H H 8.013 0.005 1 427 . 49 GLN CA C 57.464 0.050 1 428 . 49 GLN HA H 4.208 0.005 1 429 . 49 GLN C C 175.983 0.050 1 430 . 49 GLN CB C 30.798 0.050 1 431 . 49 GLN HB2 H 1.883 0.005 1 432 . 49 GLN HG2 H 2.041 0.005 1 433 . 50 GLY N N 116.977 0.050 1 434 . 50 GLY H H 7.869 0.005 1 435 . 50 GLY CA C 45.352 0.050 1 436 . 50 GLY C C 174.158 0.050 1 437 . 50 GLY HA2 H 4.145 0.005 1 438 . 51 ASN N N 122.114 0.050 1 439 . 51 ASN H H 8.061 0.005 1 440 . 51 ASN CA C 52.600 0.050 1 441 . 51 ASN HA H 4.651 0.005 1 442 . 51 ASN CB C 40.890 0.050 1 443 . 51 ASN HB2 H 2.499 0.005 2 444 . 51 ASN HB3 H 2.280 0.005 2 445 . 52 LYS N N 124.964 0.050 1 446 . 52 LYS H H 8.093 0.005 1 447 . 52 LYS CA C 55.903 0.050 1 448 . 52 LYS HA H 4.092 0.005 1 449 . 52 LYS C C 176.114 0.050 1 450 . 52 LYS CB C 33.270 0.050 1 451 . 52 LYS HB2 H 1.593 0.005 1 452 . 53 ALA N N 126.995 0.050 1 453 . 53 ALA H H 8.129 0.005 1 454 . 53 ALA CA C 50.449 0.050 1 455 . 53 ALA HA H 4.312 0.005 1 456 . 53 ALA C C 175.584 0.050 1 457 . 53 ALA CB C 18.288 0.050 1 458 . 53 ALA HB H 1.127 0.005 1 459 . 54 PRO CA C 62.781 0.050 1 460 . 54 PRO HA H 4.178 0.005 1 461 . 54 PRO C C 176.772 0.050 1 462 . 54 PRO CB C 32.219 0.050 1 463 . 54 PRO HB2 H 2.065 0.005 1 464 . 54 PRO HG2 H 1.686 0.005 1 465 . 55 ALA N N 124.614 0.050 1 466 . 55 ALA H H 8.191 0.005 1 467 . 55 ALA CA C 52.242 0.050 1 468 . 55 ALA HA H 4.079 0.005 1 469 . 55 ALA C C 177.682 0.050 1 470 . 55 ALA CB C 19.532 0.050 1 471 . 55 ALA HB H 1.161 0.005 1 472 . 56 ARG N N 121.562 0.050 1 473 . 56 ARG H H 8.053 0.005 1 474 . 56 ARG CA C 53.608 0.050 1 475 . 56 ARG HA H 4.411 0.005 1 476 . 56 ARG CB C 30.507 0.050 1 477 . 56 ARG HB2 H 1.636 0.005 2 478 . 56 ARG HB3 H 1.492 0.005 2 479 . 56 ARG CD C 43.409 0.050 1 480 . 56 ARG HG2 H 1.469 0.005 1 481 . 56 ARG HD2 H 2.992 0.005 1 482 . 57 PRO CA C 62.941 0.050 1 483 . 57 PRO HA H 4.183 0.005 1 484 . 57 PRO C C 176.408 0.050 1 485 . 57 PRO CB C 32.170 0.050 1 486 . 57 PRO CG C 28.675 0.050 1 487 . 57 PRO CD C 51.768 0.050 1 488 . 57 PRO HD2 H 3.545 0.005 2 489 . 57 PRO HD3 H 3.419 0.005 2 490 . 57 PRO HB2 H 2.061 0.005 1 491 . 57 PRO HG2 H 1.692 0.005 1 492 . 58 ALA N N 125.367 0.050 1 493 . 58 ALA H H 8.191 0.005 1 494 . 58 ALA CA C 50.381 0.050 1 495 . 58 ALA HA H 4.382 0.005 1 496 . 58 ALA C C 175.996 0.050 1 497 . 58 ALA CB C 18.692 0.050 1 498 . 58 ALA HB H 1.185 0.005 1 499 . 59 PRO CA C 63.635 0.050 1 500 . 59 PRO HA H 4.182 0.005 1 501 . 59 PRO C C 176.936 0.050 1 502 . 59 PRO CB C 32.095 0.050 1 503 . 59 PRO HD2 H 3.463 0.005 2 504 . 59 PRO HD3 H 3.585 0.005 2 505 . 59 PRO HB2 H 1.788 0.005 1 506 . 60 ASP N N 117.676 0.050 1 507 . 60 ASP H H 8.148 0.005 1 508 . 60 ASP CA C 53.957 0.050 1 509 . 60 ASP HA H 4.333 0.005 1 510 . 60 ASP C C 175.629 0.050 1 511 . 60 ASP CB C 40.755 0.050 1 512 . 60 ASP HB2 H 2.485 0.005 1 513 . 61 ALA N N 124.107 0.050 1 514 . 61 ALA H H 7.625 0.005 1 515 . 61 ALA CA C 50.428 0.050 1 516 . 61 ALA HA H 4.438 0.005 1 517 . 61 ALA C C 175.662 0.050 1 518 . 61 ALA CB C 18.821 0.050 1 519 . 61 ALA HB H 1.183 0.005 1 520 . 62 PRO CA C 63.041 0.050 1 521 . 62 PRO HA H 4.217 0.005 1 522 . 62 PRO C C 177.321 0.050 1 523 . 62 PRO CB C 32.235 0.050 1 524 . 62 PRO HB2 H 2.089 0.005 2 525 . 62 PRO HB3 H 1.745 0.005 2 526 . 62 PRO CG C 27.557 0.050 1 527 . 62 PRO HD2 H 3.560 0.005 2 528 . 62 PRO HD3 H 3.453 0.005 2 529 . 62 PRO HG2 H 1.820 0.005 1 530 . 63 GLU N N 120.909 0.050 1 531 . 63 GLU H H 8.410 0.005 1 532 . 63 GLU CA C 56.635 0.050 1 533 . 63 GLU HA H 4.066 0.005 1 534 . 63 GLU C C 176.491 0.050 1 535 . 63 GLU CB C 30.527 0.050 1 536 . 63 GLU HB2 H 1.863 0.005 2 537 . 63 GLU HB3 H 1.750 0.005 2 538 . 63 GLU CG C 36.488 0.050 1 539 . 63 GLU HG2 H 2.108 0.005 1 540 . 64 ASP N N 121.679 0.050 1 541 . 64 ASP H H 8.196 0.005 1 542 . 64 ASP CA C 54.185 0.050 1 543 . 64 ASP HA H 4.506 0.005 1 544 . 64 ASP C C 176.815 0.050 1 545 . 64 ASP CB C 41.437 0.050 1 546 . 64 ASP HB2 H 2.506 0.005 1 547 . 65 THR N N 114.418 0.050 1 548 . 65 THR H H 8.022 0.005 1 549 . 65 THR CA C 61.874 0.050 1 550 . 65 THR HA H 4.151 0.005 1 551 . 65 THR C C 175.739 0.050 1 552 . 65 THR CB C 69.546 0.050 1 553 . 65 THR HB H 4.080 0.005 1 554 . 65 THR CG2 C 21.763 0.050 1 555 . 65 THR HG2 H 1.005 0.005 1 556 . 66 GLY N N 111.304 0.050 1 557 . 66 GLY H H 8.284 0.005 1 558 . 66 GLY CA C 45.472 0.050 1 559 . 66 GLY C C 174.274 0.050 1 560 . 66 GLY HA2 H 3.782 0.005 1 561 . 67 ASP N N 120.653 0.050 1 562 . 67 ASP H H 8.064 0.005 1 563 . 67 ASP CA C 54.335 0.050 1 564 . 67 ASP HA H 4.459 0.005 1 565 . 67 ASP C C 176.710 0.050 1 566 . 67 ASP CB C 41.608 0.050 1 567 . 67 ASP HB2 H 2.438 0.005 1 568 . 68 SER N N 116.164 0.050 1 569 . 68 SER H H 8.121 0.005 1 570 . 68 SER CA C 58.377 0.050 1 571 . 68 SER HA H 4.185 0.005 1 572 . 68 SER C C 174.801 0.050 1 573 . 68 SER CB C 63.922 0.050 1 574 . 68 SER HB2 H 3.614 0.005 1 575 . 69 ASP N N 122.786 0.050 1 576 . 69 ASP H H 8.222 0.005 1 577 . 69 ASP CA C 54.631 0.050 1 578 . 69 ASP HA H 4.407 0.005 1 579 . 69 ASP C C 175.191 0.050 1 580 . 69 ASP CB C 41.192 0.050 1 581 . 69 ASP HB2 H 2.410 0.005 1 582 . 70 GLU N N 123.393 0.050 1 583 . 70 GLU H H 8.348 0.005 1 584 . 70 GLU CA C 55.413 0.050 1 585 . 70 GLU HA H 3.984 0.005 1 586 . 70 GLU C C 176.769 0.050 1 587 . 70 GLU CB C 30.487 0.050 1 588 . 70 GLU HB2 H 1.721 0.005 1 589 . 70 GLU HG2 H 1.826 0.005 1 590 . 71 TRP N N 121.953 0.050 1 591 . 71 TRP H H 7.954 0.005 1 592 . 71 TRP CA C 56.883 0.050 1 593 . 71 TRP HA H 4.450 0.005 1 594 . 71 TRP C C 175.968 0.050 1 595 . 71 TRP CB C 29.804 0.050 1 596 . 71 TRP HD1 H 6.888 0.005 2 597 . 71 TRP NE1 N 129.425 0.050 1 598 . 71 TRP HE1 H 9.849 0.005 1 599 . 71 TRP HE3 H 7.543 0.005 1 600 . 71 TRP HZ2 H 7.264 0.005 1 601 . 71 TRP HZ3 H 7.018 0.005 1 602 . 71 TRP HB2 H 2.962 0.005 1 603 . 72 VAL N N 121.856 0.050 1 604 . 72 VAL H H 7.566 0.005 1 605 . 72 VAL CA C 62.002 0.050 1 606 . 72 VAL HA H 3.790 0.005 1 607 . 72 VAL C C 175.699 0.050 1 608 . 72 VAL CB C 33.148 0.050 1 609 . 72 VAL HB H 1.658 0.005 1 610 . 72 VAL CG1 C 21.078 0.050 1 611 . 72 VAL HG1 H 0.522 0.005 1 612 . 73 PHE N N 123.172 0.050 1 613 . 73 PHE H H 7.909 0.005 1 614 . 73 PHE CA C 57.540 0.050 1 615 . 73 PHE HA H 4.413 0.005 1 616 . 73 PHE C C 175.529 0.050 1 617 . 73 PHE CB C 39.889 0.050 1 618 . 73 PHE HB2 H 2.717 0.005 2 619 . 73 PHE HB3 H 2.936 0.005 2 620 . 73 PHE CZ C 129.905 0.050 1 621 . 73 PHE HZ H 7.048 0.005 1 622 . 73 PHE CD1 C 131.916 0.050 1 623 . 73 PHE HD1 H 7.014 0.005 3 624 . 73 PHE CE1 C 131.490 0.050 1 625 . 73 PHE HE1 H 7.115 0.005 3 626 . 74 ASP N N 121.587 0.050 1 627 . 74 ASP H H 8.112 0.005 1 628 . 74 ASP CA C 54.148 0.050 1 629 . 74 ASP HA H 4.417 0.005 1 630 . 74 ASP C C 176.059 0.050 1 631 . 74 ASP CB C 41.275 0.050 1 632 . 74 ASP HB2 H 2.443 0.005 1 633 . 75 LYS N N 121.190 0.050 1 634 . 75 LYS H H 7.723 0.005 1 635 . 75 LYS CA C 59.567 0.050 1 636 . 75 LYS HA H 4.221 0.005 1 637 . 75 LYS C C 175.891 0.050 1 638 . 75 LYS CB C 33.016 0.050 1 639 . 75 LYS HB2 H 1.859 0.005 1 640 . 76 LYS N N 121.166 0.050 1 641 . 76 LYS H H 7.752 0.005 1 642 . 76 LYS CA C 55.683 0.050 1 643 . 76 LYS HA H 4.247 0.005 1 644 . 76 LYS C C 176.012 0.050 1 645 . 76 LYS CB C 32.809 0.050 1 646 . 77 LEU N N 122.243 0.050 1 647 . 77 LEU H H 7.931 0.005 1 648 . 77 LEU CA C 55.375 0.050 1 649 . 77 LEU HA H 4.118 0.005 1 650 . 77 LEU CB C 42.328 0.050 1 651 . 77 LEU CD1 C 26.646 0.050 2 652 . 77 LEU HD1 H 0.674 0.005 2 653 . 77 LEU CD2 C 25.774 0.050 2 654 . 77 LEU HD2 H 0.763 0.005 2 655 . 78 LEU N N 125.600 0.050 1 656 . 78 LEU H H 8.276 0.005 1 657 . 78 LEU CA C 54.961 0.050 1 658 . 78 LEU HA H 4.177 0.005 1 659 . 78 LEU HB2 H 1.412 0.005 1 660 . 78 LEU CD1 C 23.604 0.050 1 661 . 78 LEU HD1 H 0.670 0.005 1 662 . 79 CYS N N 123.958 0.050 1 663 . 79 CYS H H 8.137 0.005 1 664 . 79 CYS CA C 55.989 0.050 1 665 . 79 CYS HA H 4.660 0.005 1 666 . 79 CYS C C 174.736 0.050 1 667 . 79 CYS CB C 42.702 0.050 1 668 . 79 CYS HB2 H 2.732 0.005 1 669 . 80 GLU N N 122.949 0.050 1 670 . 80 GLU H H 8.294 0.005 1 671 . 80 GLU CA C 56.637 0.050 1 672 . 80 GLU HA H 4.108 0.005 1 673 . 80 GLU C C 176.511 0.050 1 674 . 80 GLU CB C 30.547 0.050 1 675 . 80 GLU HB2 H 1.734 0.005 1 676 . 80 GLU HG2 H 1.879 0.005 1 677 . 81 THR N N 121.451 0.050 1 678 . 81 THR H H 8.127 0.005 1 679 . 81 THR CA C 61.148 0.050 1 680 . 81 THR HA H 4.389 0.005 1 681 . 81 THR CB C 69.673 0.050 1 682 . 81 THR HB H 3.938 0.005 1 683 . 81 THR HG2 H 1.165 0.005 1 684 . 82 GLU N N 122.801 0.050 1 685 . 82 GLU H H 8.285 0.005 1 686 . 82 GLU CA C 56.593 0.050 1 687 . 82 GLU HA H 4.127 0.005 1 688 . 82 GLU HB2 H 1.688 0.005 1 689 . 82 GLU HG2 H 1.957 0.005 1 690 . 83 GLY N N 110.337 0.050 1 691 . 83 GLY H H 8.271 0.005 1 692 . 83 GLY CA C 44.291 0.050 1 693 . 83 GLY HA2 H 3.761 0.005 1 694 . 83 GLY HA3 H 4.355 0.005 1 695 . 83 GLY C C 174.368 0.050 1 696 . 84 ARG N N 120.590 0.050 1 697 . 84 ARG H H 7.870 0.005 1 698 . 84 ARG CA C 56.024 0.050 1 699 . 84 ARG HA H 4.173 0.005 1 700 . 84 ARG C C 175.507 0.050 1 701 . 84 ARG CB C 31.122 0.050 1 702 . 84 ARG HB2 H 1.904 0.005 1 703 . 85 VAL N N 118.273 0.050 1 704 . 85 VAL H H 7.504 0.005 1 705 . 85 VAL CA C 60.836 0.050 1 706 . 85 VAL HA H 4.374 0.005 1 707 . 85 VAL C C 175.574 0.050 1 708 . 85 VAL CB C 36.053 0.050 1 709 . 85 VAL HB H 1.771 0.005 1 710 . 85 VAL CG1 C 21.855 0.050 2 711 . 85 VAL HG1 H 0.668 0.005 2 712 . 85 VAL HG2 H 0.726 0.005 1 713 . 86 ARG N N 125.773 0.050 1 714 . 86 ARG H H 8.318 0.005 1 715 . 86 ARG CA C 54.540 0.050 1 716 . 86 ARG HA H 4.424 0.005 1 717 . 86 ARG CB C 33.709 0.050 1 718 . 86 ARG HB2 H 1.460 0.005 2 719 . 86 ARG HB3 H 1.601 0.005 2 720 . 87 VAL N N 122.115 0.050 1 721 . 87 VAL H H 8.076 0.005 1 722 . 87 VAL CA C 60.816 0.050 1 723 . 87 VAL HA H 4.504 0.005 1 724 . 87 VAL C C 175.998 0.050 1 725 . 87 VAL CB C 32.929 0.050 1 726 . 87 VAL HB H 1.604 0.005 1 727 . 87 VAL CG1 C 21.790 0.050 2 728 . 87 VAL HG1 H 0.611 0.005 2 729 . 87 VAL CG2 C 21.217 0.050 2 730 . 87 VAL HG2 H 0.404 0.005 2 731 . 88 GLU N N 128.515 0.050 1 732 . 88 GLU H H 8.798 0.005 1 733 . 88 GLU CA C 54.857 0.050 1 734 . 88 GLU HA H 4.540 0.005 1 735 . 88 GLU CB C 33.065 0.050 1 736 . 88 GLU HB2 H 1.673 0.005 1 737 . 89 THR N N 126.217 0.050 1 738 . 89 THR H H 9.020 0.005 1 739 . 89 THR CA C 62.183 0.050 1 740 . 89 THR HA H 5.051 0.005 1 741 . 89 THR C C 174.458 0.050 1 742 . 89 THR CB C 70.868 0.050 1 743 . 89 THR HB H 3.876 0.005 1 744 . 89 THR CG2 C 24.447 0.050 1 745 . 89 THR HG2 H 1.171 0.005 1 746 . 90 THR N N 122.168 0.050 1 747 . 90 THR H H 9.218 0.005 1 748 . 90 THR CA C 59.588 0.050 1 749 . 90 THR HA H 4.605 0.005 1 750 . 90 THR C C 174.592 0.050 1 751 . 90 THR CB C 71.264 0.050 1 752 . 90 THR HB H 4.556 0.005 1 753 . 90 THR CG2 C 22.039 0.050 1 754 . 90 THR HG2 H 1.040 0.005 1 755 . 91 LYS N N 116.730 0.050 1 756 . 91 LYS H H 8.148 0.005 1 757 . 91 LYS CA C 58.687 0.050 1 758 . 91 LYS HA H 4.531 0.005 1 759 . 91 LYS C C 176.023 0.050 1 760 . 91 LYS CB C 32.624 0.050 1 761 . 91 LYS HB2 H 1.642 0.005 2 762 . 91 LYS HB3 H 1.784 0.005 2 763 . 92 ASP N N 112.350 0.050 1 764 . 92 ASP H H 7.711 0.005 1 765 . 92 ASP CA C 53.200 0.050 1 766 . 92 ASP HA H 4.831 0.005 1 767 . 92 ASP C C 177.082 0.050 1 768 . 92 ASP CB C 42.848 0.050 1 769 . 92 ASP HB2 H 2.679 0.005 2 770 . 92 ASP HB3 H 2.437 0.005 2 771 . 93 ARG N N 120.038 0.050 1 772 . 93 ARG H H 7.439 0.005 1 773 . 93 ARG CA C 55.661 0.050 1 774 . 93 ARG HA H 4.974 0.005 1 775 . 93 ARG C C 173.981 0.050 1 776 . 93 ARG CB C 33.685 0.050 1 777 . 93 ARG HB2 H 1.674 0.005 2 778 . 93 ARG HB3 H 1.502 0.005 2 779 . 93 ARG CD C 43.694 0.050 1 780 . 93 ARG HD2 H 2.872 0.005 1 781 . 94 SER N N 115.888 0.050 1 782 . 94 SER H H 8.705 0.005 1 783 . 94 SER CA C 57.910 0.050 1 784 . 94 SER HA H 5.202 0.005 1 785 . 94 SER C C 173.279 0.050 1 786 . 94 SER CB C 65.013 0.050 1 787 . 94 SER HB2 H 3.614 0.005 1 788 . 95 ILE N N 127.369 0.050 1 789 . 95 ILE H H 8.784 0.005 1 790 . 95 ILE CA C 59.817 0.050 1 791 . 95 ILE HA H 5.084 0.005 1 792 . 95 ILE CB C 40.997 0.050 1 793 . 95 ILE HB H 1.533 0.005 1 794 . 95 ILE CG2 C 18.408 0.050 1 795 . 95 ILE HG2 H 0.514 0.005 1 796 . 95 ILE CD1 C 14.474 0.050 1 797 . 95 ILE HD1 H 0.561 0.005 1 798 . 96 PHE N N 134.035 0.050 1 799 . 96 PHE H H 8.789 0.005 1 800 . 96 PHE CA C 55.543 0.050 1 801 . 96 PHE HA H 4.496 0.005 1 802 . 96 PHE CB C 41.098 0.050 1 803 . 96 PHE CZ C 129.331 0.050 1 804 . 96 PHE HZ H 6.829 0.005 1 805 . 96 PHE HB2 H 0.478 0.005 1 806 . 96 PHE CD1 C 130.448 0.050 1 807 . 96 PHE HD1 H 5.961 0.005 1 808 . 96 PHE CE1 C 130.266 0.050 1 809 . 96 PHE HE1 H 6.421 0.005 1 810 . 97 THR N N 121.388 0.050 1 811 . 97 THR H H 8.297 0.005 1 812 . 97 THR CA C 60.171 0.050 1 813 . 97 THR HA H 4.980 0.005 1 814 . 97 THR CB C 71.619 0.050 1 815 . 97 THR HB H 4.386 0.005 1 816 . 97 THR CG2 C 21.652 0.050 1 817 . 97 THR HG2 H 0.754 0.005 1 818 . 98 VAL N N 123.113 0.050 1 819 . 98 VAL H H 8.444 0.005 1 820 . 98 VAL CA C 60.763 0.050 1 821 . 98 VAL HA H 4.242 0.005 1 822 . 98 VAL C C 176.126 0.050 1 823 . 98 VAL CB C 35.053 0.050 1 824 . 98 VAL HB H 1.597 0.005 1 825 . 98 VAL CG1 C 22.565 0.050 2 826 . 98 VAL HG1 H 0.534 0.005 2 827 . 98 VAL HG2 H 0.750 0.005 2 828 . 99 GLU N N 126.677 0.050 1 829 . 99 GLU H H 8.458 0.005 1 830 . 99 GLU CA C 56.728 0.050 1 831 . 99 GLU HA H 3.882 0.005 1 832 . 99 GLU C C 176.230 0.050 1 833 . 99 GLU CB C 29.679 0.050 1 834 . 99 GLU CG C 35.835 0.050 1 835 . 99 GLU HB2 H 1.624 0.005 1 836 . 99 GLU HG2 H 1.970 0.005 1 837 . 100 GLY N N 109.578 0.050 1 838 . 100 GLY H H 7.602 0.005 1 839 . 100 GLY CA C 46.492 0.050 1 840 . 100 GLY C C 174.091 0.050 1 841 . 100 GLY HA2 H 3.330 0.005 1 842 . 101 ALA N N 123.958 0.050 1 843 . 101 ALA H H 8.401 0.005 1 844 . 101 ALA CA C 53.222 0.050 1 845 . 101 ALA HA H 3.891 0.005 1 846 . 101 ALA C C 177.043 0.050 1 847 . 101 ALA CB C 19.514 0.050 1 848 . 101 ALA HB H 1.057 0.005 1 849 . 102 GLU N N 122.892 0.050 1 850 . 102 GLU H H 9.610 0.005 1 851 . 102 GLU CA C 53.703 0.050 1 852 . 102 GLU HA H 4.573 0.005 1 853 . 102 GLU C C 177.544 0.050 1 854 . 102 GLU CB C 33.799 0.050 1 855 . 102 GLU CG C 35.648 0.050 1 856 . 102 GLU HB2 H 1.597 0.005 1 857 . 102 GLU HG2 H 2.126 0.005 1 858 . 103 LYS N N 122.929 0.050 1 859 . 103 LYS H H 8.961 0.005 1 860 . 103 LYS CA C 59.451 0.050 1 861 . 103 LYS HA H 3.610 0.005 1 862 . 103 LYS C C 179.102 0.050 1 863 . 103 LYS CB C 31.552 0.050 1 864 . 103 LYS HB2 H 1.590 0.005 2 865 . 103 LYS HB3 H 1.687 0.005 2 866 . 103 LYS CG C 24.573 0.050 1 867 . 103 LYS HG2 H 1.306 0.005 1 868 . 104 GLU N N 115.717 0.050 1 869 . 104 GLU H H 8.440 0.005 1 870 . 104 GLU CA C 58.671 0.050 1 871 . 104 GLU HA H 3.977 0.005 1 872 . 104 GLU C C 176.727 0.050 1 873 . 104 GLU CB C 29.353 0.050 1 874 . 104 GLU CG C 36.985 0.050 1 875 . 104 GLU HG2 H 2.079 0.005 2 876 . 104 GLU HG3 H 2.139 0.005 2 877 . 104 GLU HB2 H 1.871 0.005 1 878 . 105 ASP N N 116.307 0.050 1 879 . 105 ASP H H 8.158 0.005 1 880 . 105 ASP CA C 55.712 0.050 1 881 . 105 ASP HA H 4.217 0.005 1 882 . 105 ASP C C 177.164 0.050 1 883 . 105 ASP CB C 41.624 0.050 1 884 . 105 ASP HB2 H 2.673 0.005 2 885 . 105 ASP HB3 H 2.420 0.005 2 886 . 106 GLU N N 121.378 0.050 1 887 . 106 GLU H H 7.653 0.005 1 888 . 106 GLU CA C 56.861 0.050 1 889 . 106 GLU HA H 3.914 0.005 1 890 . 106 GLU C C 175.318 0.050 1 891 . 106 GLU CB C 30.672 0.050 1 892 . 106 GLU HB2 H 2.025 0.005 2 893 . 106 GLU HB3 H 2.261 0.005 2 894 . 107 GLY N N 110.575 0.050 1 895 . 107 GLY H H 8.424 0.005 1 896 . 107 GLY CA C 44.290 0.050 1 897 . 107 GLY HA2 H 3.747 0.005 1 898 . 108 VAL N N 120.225 0.050 1 899 . 108 VAL H H 8.012 0.005 1 900 . 108 VAL CA C 61.763 0.050 1 901 . 108 VAL HA H 4.634 0.005 1 902 . 108 VAL C C 175.875 0.050 1 903 . 108 VAL CB C 33.536 0.050 1 904 . 108 VAL HB H 1.610 0.005 1 905 . 108 VAL CG1 C 21.259 0.050 2 906 . 108 VAL HG1 H 0.561 0.005 2 907 . 108 VAL CG2 C 21.581 0.050 2 908 . 108 VAL HG2 H 0.750 0.005 2 909 . 109 TYR N N 130.390 0.050 1 910 . 109 TYR H H 9.708 0.005 1 911 . 109 TYR CA C 56.744 0.050 1 912 . 109 TYR HA H 4.970 0.005 1 913 . 109 TYR C C 175.432 0.050 1 914 . 109 TYR CB C 40.649 0.050 1 915 . 109 TYR HB2 H 2.507 0.005 2 916 . 109 TYR HB3 H 2.763 0.005 2 917 . 109 TYR CD1 C 133.084 0.050 1 918 . 109 TYR HD1 H 6.659 0.005 3 919 . 109 TYR CE1 C 117.150 0.050 1 920 . 109 TYR HE1 H 6.434 0.005 3 921 . 110 THR N N 119.757 0.050 1 922 . 110 THR H H 9.048 0.005 1 923 . 110 THR CA C 61.504 0.050 1 924 . 110 THR HA H 4.974 0.005 1 925 . 110 THR C C 173.406 0.050 1 926 . 110 THR CB C 71.757 0.050 1 927 . 110 THR HB H 3.334 0.005 1 928 . 110 THR CG2 C 21.944 0.050 1 929 . 110 THR HG2 H 0.840 0.005 1 930 . 111 VAL N N 128.767 0.050 1 931 . 111 VAL H H 8.425 0.005 1 932 . 111 VAL CA C 59.203 0.050 1 933 . 111 VAL HA H 4.217 0.005 1 934 . 111 VAL C C 174.030 0.050 1 935 . 111 VAL CB C 32.751 0.050 1 936 . 111 VAL HB H 0.634 0.005 1 937 . 111 VAL CG1 C 19.831 0.050 2 938 . 111 VAL HG1 H -0.052 0.005 2 939 . 111 VAL CG2 C 20.131 0.050 2 940 . 111 VAL HG2 H -0.608 0.005 2 941 . 112 THR N N 122.932 0.050 1 942 . 112 THR H H 8.358 0.005 1 943 . 112 THR CA C 61.310 0.050 1 944 . 112 THR HA H 4.791 0.005 1 945 . 112 THR C C 174.226 0.050 1 946 . 112 THR CB C 71.826 0.050 1 947 . 112 THR HB H 3.563 0.005 1 948 . 112 THR CG2 C 21.220 0.050 1 949 . 112 THR HG2 H 0.907 0.005 1 950 . 113 VAL N N 120.317 0.050 1 951 . 113 VAL H H 8.742 0.005 1 952 . 113 VAL CA C 58.257 0.050 1 953 . 113 VAL HA H 5.163 0.005 1 954 . 113 VAL C C 174.705 0.050 1 955 . 113 VAL CB C 34.511 0.050 1 956 . 113 VAL HB H 1.551 0.005 1 957 . 113 VAL CG1 C 23.093 0.050 1 958 . 113 VAL HG1 H 0.575 0.005 1 959 . 114 LYS N N 121.791 0.050 1 960 . 114 LYS H H 8.463 0.005 1 961 . 114 LYS CA C 55.434 0.050 1 962 . 114 LYS HA H 5.017 0.005 1 963 . 114 LYS C C 175.368 0.050 1 964 . 114 LYS CB C 33.178 0.050 1 965 . 114 LYS HB2 H 1.596 0.005 2 966 . 114 LYS HB3 H 1.492 0.005 2 967 . 114 LYS CG C 26.402 0.050 1 968 . 114 LYS HG2 H 1.418 0.005 1 969 . 115 ASN N N 125.539 0.050 1 970 . 115 ASN H H 8.890 0.005 1 971 . 115 ASN CA C 51.755 0.050 1 972 . 115 ASN HA H 4.783 0.005 1 973 . 115 ASN CB C 40.138 0.050 1 974 . 115 ASN HB2 H 2.626 0.005 2 975 . 115 ASN HB3 H 2.568 0.005 2 976 . 115 ASN ND2 N 112.957 0.050 1 977 . 115 ASN HD21 H 7.405 0.005 1 978 . 115 ASN HD22 H 6.742 0.005 1 979 . 116 PRO CA C 65.796 0.050 1 980 . 116 PRO HA H 4.178 0.005 1 981 . 116 PRO C C 177.060 0.050 1 982 . 116 PRO CB C 29.557 0.050 1 983 . 116 PRO CD C 49.758 0.050 1 984 . 116 PRO HB2 H 1.914 0.005 1 985 . 116 PRO HD2 H 3.578 0.005 1 986 . 117 VAL N N 109.097 0.050 1 987 . 117 VAL H H 7.592 0.005 1 988 . 117 VAL CA C 60.747 0.050 1 989 . 117 VAL HA H 4.210 0.005 1 990 . 117 VAL C C 176.273 0.050 1 991 . 117 VAL CB C 32.687 0.050 1 992 . 117 VAL HB H 2.153 0.005 1 993 . 117 VAL CG1 C 22.506 0.050 2 994 . 117 VAL HG1 H 0.659 0.005 2 995 . 117 VAL CG2 C 20.611 0.050 2 996 . 117 VAL HG2 H 0.470 0.005 2 997 . 118 GLY N N 107.524 0.050 1 998 . 118 GLY H H 7.466 0.005 1 999 . 118 GLY CA C 46.514 0.050 1 1000 . 118 GLY HA2 H 3.895 0.005 1 1001 . 118 GLY HA3 H 4.080 0.005 1 1002 . 118 GLY C C 170.049 0.050 1 1003 . 119 GLU N N 116.622 0.050 1 1004 . 119 GLU H H 8.172 0.005 1 1005 . 119 GLU CA C 54.673 0.050 1 1006 . 119 GLU HA H 5.284 0.005 1 1007 . 119 GLU C C 174.519 0.050 1 1008 . 119 GLU CB C 34.517 0.050 1 1009 . 119 GLU CG C 36.190 0.050 1 1010 . 119 GLU HB2 H 1.786 0.005 1 1011 . 119 GLU HG2 H 1.921 0.005 1 1012 . 120 ASP N N 121.069 0.050 1 1013 . 120 ASP H H 8.670 0.005 1 1014 . 120 ASP CA C 53.383 0.050 1 1015 . 120 ASP HA H 4.807 0.005 1 1016 . 120 ASP C C 174.005 0.050 1 1017 . 120 ASP CB C 45.112 0.050 1 1018 . 120 ASP HB2 H 2.579 0.005 1 1019 . 121 GLN N N 120.180 0.050 1 1020 . 121 GLN H H 7.995 0.005 1 1021 . 121 GLN CA C 54.843 0.050 1 1022 . 121 GLN HA H 5.398 0.005 1 1023 . 121 GLN CB C 30.535 0.050 1 1024 . 121 GLN CG C 34.224 0.050 1 1025 . 121 GLN NE2 N 113.109 0.050 1 1026 . 121 GLN HE21 H 7.465 0.005 1 1027 . 121 GLN HE22 H 6.538 0.005 1 1028 . 121 GLN HB2 H 1.794 0.005 1 1029 . 121 GLN HG2 H 1.970 0.005 1 1030 . 122 VAL N N 119.544 0.050 1 1031 . 122 VAL H H 8.208 0.005 1 1032 . 122 VAL CA C 60.423 0.050 1 1033 . 122 VAL HA H 4.309 0.005 1 1034 . 122 VAL CB C 36.276 0.050 1 1035 . 122 VAL HB H 1.774 0.005 1 1036 . 122 VAL CG1 C 21.005 0.050 2 1037 . 122 VAL HG1 H 0.612 0.005 2 1038 . 122 VAL CG2 C 21.343 0.050 2 1039 . 122 VAL HG2 H 0.733 0.005 2 1040 . 123 ASN N N 121.089 0.050 1 1041 . 123 ASN H H 7.943 0.005 1 1042 . 123 ASN CA C 51.548 0.050 1 1043 . 123 ASN HA H 5.576 0.005 1 1044 . 123 ASN C C 174.689 0.050 1 1045 . 123 ASN CB C 40.868 0.050 1 1046 . 123 ASN HB2 H 2.477 0.005 2 1047 . 123 ASN HB3 H 2.162 0.005 2 1048 . 123 ASN ND2 N 114.140 0.050 1 1049 . 123 ASN HD21 H 7.286 0.005 1 1050 . 123 ASN HD22 H 6.685 0.005 1 1051 . 124 LEU N N 124.291 0.050 1 1052 . 124 LEU H H 9.454 0.005 1 1053 . 124 LEU CA C 53.744 0.050 1 1054 . 124 LEU HA H 4.689 0.005 1 1055 . 124 LEU C C 175.724 0.050 1 1056 . 124 LEU CB C 41.115 0.050 1 1057 . 124 LEU HB2 H 1.233 0.005 2 1058 . 124 LEU HB3 H 1.361 0.005 2 1059 . 124 LEU HG H 1.568 0.005 1 1060 . 124 LEU CD1 C 24.569 0.050 2 1061 . 124 LEU HD1 H 0.721 0.005 2 1062 . 124 LEU CD2 C 26.101 0.050 2 1063 . 124 LEU HD2 H 0.773 0.005 2 1064 . 125 THR N N 120.431 0.050 1 1065 . 125 THR H H 9.065 0.005 1 1066 . 125 THR CA C 62.879 0.050 1 1067 . 125 THR HA H 4.760 0.005 1 1068 . 125 THR C C 173.350 0.050 1 1069 . 125 THR CB C 70.979 0.050 1 1070 . 125 THR HB H 3.957 0.005 1 1071 . 125 THR CG2 C 22.033 0.050 1 1072 . 125 THR HG2 H 0.985 0.005 1 1073 . 126 VAL N N 127.106 0.050 1 1074 . 126 VAL H H 8.987 0.005 1 1075 . 126 VAL CA C 60.689 0.050 1 1076 . 126 VAL HA H 4.972 0.005 1 1077 . 126 VAL C C 175.938 0.050 1 1078 . 126 VAL CB C 35.428 0.050 1 1079 . 126 VAL HB H 2.118 0.005 1 1080 . 126 VAL CG1 C 23.381 0.050 2 1081 . 126 VAL HG1 H 0.733 0.005 2 1082 . 126 VAL CG2 C 21.995 0.050 2 1083 . 126 VAL HG2 H 0.641 0.005 2 1084 . 127 LYS N N 130.777 0.050 1 1085 . 127 LYS H H 9.194 0.005 1 1086 . 127 LYS CA C 54.587 0.050 1 1087 . 127 LYS HA H 4.549 0.005 1 1088 . 127 LYS C C 174.195 0.050 1 1089 . 127 LYS CB C 35.992 0.050 1 1090 . 127 LYS HB2 H 1.548 0.005 2 1091 . 127 LYS HB3 H 1.408 0.005 2 1092 . 128 VAL N N 125.406 0.050 1 1093 . 128 VAL H H 8.891 0.005 1 1094 . 128 VAL CA C 60.368 0.050 1 1095 . 128 VAL HA H 5.020 0.005 1 1096 . 128 VAL C C 176.246 0.050 1 1097 . 128 VAL HB H 1.657 0.005 1 1098 . 128 VAL CG1 C 20.308 0.050 2 1099 . 128 VAL HG1 H 0.414 0.005 2 1100 . 128 VAL CG2 C 20.122 0.050 2 1101 . 128 VAL HG2 H 0.576 0.005 2 1102 . 129 ILE N N 124.073 0.050 1 1103 . 129 ILE H H 8.527 0.005 1 1104 . 129 ILE CA C 59.561 0.050 1 1105 . 129 ILE HA H 4.411 0.005 1 1106 . 129 ILE C C 174.385 0.050 1 1107 . 129 ILE CB C 39.141 0.050 1 1108 . 129 ILE HB H 1.656 0.005 1 1109 . 129 ILE CG2 C 17.826 0.050 1 1110 . 129 ILE HG2 H 0.713 0.005 1 1111 . 129 ILE CD1 C 13.206 0.050 1 1112 . 129 ILE HD1 H 0.581 0.005 1 1113 . 130 ASP N N 127.038 0.050 1 1114 . 130 ASP H H 7.742 0.005 1 1115 . 130 ASP CA C 55.833 0.050 1 1116 . 130 ASP HA H 4.266 0.005 1 1117 . 130 ASP C C 181.062 0.050 1 1118 . 130 ASP CB C 42.535 0.050 1 1119 . 130 ASP HB2 H 2.373 0.005 1 stop_ save_ save_assign_set_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts of conformers.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name cC5 _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 . 59 PRO CA C 63.206 0.050 1 2 . 59 PRO CB C 32.194 0.050 1 3 . 60 ASP N N 119.510 0.050 1 4 . 60 ASP H H 8.177 0.005 1 5 . 60 ASP CA C 54.077 0.050 1 6 . 60 ASP HA H 4.248 0.005 1 7 . 60 ASP CB C 41.036 0.050 1 8 . 60 ASP HB2 H 2.719 0.005 1 9 . 61 ALA N N 124.659 0.050 1 10 . 61 ALA CA C 50.370 0.050 1 11 . 61 ALA HA H 4.419 0.005 1 12 . 61 ALA CB C 18.855 0.050 1 13 . 61 ALA HB H 1.164 0.005 1 14 . 62 PRO CA C 63.260 0.050 1 15 . 62 PRO CB C 32.405 0.050 1 16 . 63 GLU N N 120.893 0.050 1 17 . 63 GLU H H 8.182 0.005 1 18 . 63 GLU CA C 56.658 0.050 1 19 . 63 GLU HA H 4.394 0.005 1 20 . 63 GLU CB C 30.615 0.050 1 21 . 63 GLU HB2 H 1.733 0.005 1 22 . 64 ASP N N 120.927 0.050 1 23 . 64 ASP H H 8.308 0.005 1 24 . 64 ASP CA C 54.537 0.050 1 25 . 64 ASP HA H 4.385 0.005 1 26 . 64 ASP CB C 41.093 0.050 1 27 . 64 ASP HB2 H 2.464 0.005 1 28 . 100 GLY N N 110.904 0.050 1 29 . 100 GLY H H 8.475 0.005 1 30 . 100 GLY CA C 45.364 0.050 1 31 . 100 GLY HA2 H 3.761 0.005 1 32 . 101 ALA N N 123.757 0.050 1 33 . 101 ALA H H 7.920 0.005 1 34 . 101 ALA CA C 52.418 0.050 1 35 . 101 ALA HA H 4.147 0.005 1 36 . 101 ALA CB C 19.730 0.050 1 37 . 101 ALA HB H 1.183 0.005 1 38 . 102 GLU N N 120.381 0.050 1 39 . 102 GLU H H 8.388 0.005 1 40 . 102 GLU CA C 56.710 0.050 1 41 . 102 GLU HA H 4.067 0.005 1 42 . 102 GLU CB C 30.255 0.050 1 43 . 102 GLU HB2 H 1.746 0.005 1 44 . 102 GLU HG2 H 2.080 0.005 1 45 . 103 LYS N N 122.528 0.050 1 46 . 103 LYS H H 8.159 0.005 1 47 . 103 LYS CA C 56.078 0.050 1 48 . 103 LYS HA H 4.120 0.005 1 49 . 103 LYS CB C 33.397 0.050 1 50 . 103 LYS HB2 H 1.597 0.005 1 51 . 104 GLU N N 118.412 0.050 1 52 . 104 GLU H H 8.301 0.005 1 53 . 104 GLU CA C 56.942 0.050 1 54 . 104 GLU HA H 4.086 0.005 1 55 . 104 GLU CB C 30.450 0.050 1 56 . 104 GLU HB2 H 1.597 0.005 1 57 . 105 ASP N N 122.073 0.050 1 58 . 105 ASP H H 8.204 0.005 1 59 . 105 ASP CA C 54.164 0.050 1 60 . 105 ASP HA H 4.555 0.005 1 61 . 105 ASP CB C 41.464 0.050 1 62 . 105 ASP HB2 H 2.515 0.005 1 63 . 106 GLU N N 120.466 0.050 1 64 . 106 GLU H H 8.035 0.005 1 65 . 106 GLU CA C 56.940 0.050 1 66 . 106 GLU HA H 4.000 0.005 1 67 . 106 GLU C C 177.420 0.050 1 68 . 106 GLU CB C 30.378 0.050 1 69 . 106 GLU HB2 H 1.652 0.005 1 70 . 106 GLU HG2 H 1.922 0.005 1 71 . 107 GLY N N 109.797 0.050 1 72 . 107 GLY H H 8.333 0.005 1 73 . 107 GLY CA C 45.497 0.050 1 74 . 107 GLY C C 174.288 0.050 1 75 . 107 GLY HA2 H 3.722 0.005 1 76 . 108 VAL N N 119.304 0.050 1 77 . 108 VAL CA C 62.373 0.050 1 78 . 108 VAL HA H 3.844 0.005 1 79 . 108 VAL CB C 32.854 0.050 1 80 . 108 VAL HB H 1.786 0.005 1 81 . 108 VAL HG1 H 1.109 0.005 2 82 . 108 VAL HG2 H 0.615 0.005 2 83 . 109 TYR N N 123.021 0.050 1 84 . 109 TYR H H 7.826 0.005 1 85 . 109 TYR CA C 57.911 0.050 1 86 . 109 TYR HA H 4.243 0.005 1 87 . 109 TYR CB C 39.671 0.050 1 88 . 109 TYR HB2 H 2.807 0.005 1 stop_ save_