data_6452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the PDZ domain of CLP-36 ; _BMRB_accession_number 6452 _BMRB_flat_file_name bmr6452.str _Entry_type new _Submission_date 2004-12-30 _Accession_date 2005-01-03 _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 Kowalski Kasper . . 2 Merkel Anita L. . 3 Booker Grant W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 459 "13C chemical shifts" 317 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-29 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignments of the PDZ domain of CLP-36' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kowalski Kasper . . 2 Merkel Anita L. . 3 Booker Grant W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'PDZ domain' stop_ save_ ################################## # Molecular system description # ################################## save_CLP-36 _Saveframe_category molecular_system _Mol_system_name 'CLP-36 PDZ' _Abbreviation_common CLP-36 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CLP-36 PDZ' $CLP-36_PDZ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CLP-36_PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CLP-36 PDZ' _Abbreviation_common 'CLP-36 PDZ' _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MTTQQIDLQGPGPWGFRLVG GKDFEQPLAISRVTPGSKAA LANLCIGDVITAIDGENTSN MTHLEAQNRIKGCTDNLTLT VARSEH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 THR 4 GLN 5 GLN 6 ILE 7 ASP 8 LEU 9 GLN 10 GLY 11 PRO 12 GLY 13 PRO 14 TRP 15 GLY 16 PHE 17 ARG 18 LEU 19 VAL 20 GLY 21 GLY 22 LYS 23 ASP 24 PHE 25 GLU 26 GLN 27 PRO 28 LEU 29 ALA 30 ILE 31 SER 32 ARG 33 VAL 34 THR 35 PRO 36 GLY 37 SER 38 LYS 39 ALA 40 ALA 41 LEU 42 ALA 43 ASN 44 LEU 45 CYS 46 ILE 47 GLY 48 ASP 49 VAL 50 ILE 51 THR 52 ALA 53 ILE 54 ASP 55 GLY 56 GLU 57 ASN 58 THR 59 SER 60 ASN 61 MET 62 THR 63 HIS 64 LEU 65 GLU 66 ALA 67 GLN 68 ASN 69 ARG 70 ILE 71 LYS 72 GLY 73 CYS 74 THR 75 ASP 76 ASN 77 LEU 78 THR 79 LEU 80 THR 81 VAL 82 ALA 83 ARG 84 SER 85 GLU 86 HIS 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 2PKT "Crystal Structure Of The Human Clp-36 (Pdlim1) Bound To The C-Terminal Peptide Of Human Alpha-Actinin-1" 100.00 91 100.00 100.00 3.93e-56 DBJ BAG37323 "unnamed protein product [Homo sapiens]" 100.00 329 100.00 100.00 4.10e-53 DBJ BAG73517 "PDZ and LIM domain 1 [synthetic construct]" 100.00 329 100.00 100.00 4.10e-53 EMBL CAC32846 "CLP-36 protein [Homo sapiens]" 100.00 329 100.00 100.00 4.10e-53 GB AAC05580 "carboxyl terminal LIM domain protein [Homo sapiens]" 100.00 329 98.84 98.84 5.42e-52 GB AAH00915 "PDZ and LIM domain 1 [Homo sapiens]" 100.00 329 100.00 100.00 4.10e-53 GB AAH18755 "PDZ and LIM domain 1 [Homo sapiens]" 100.00 329 100.00 100.00 4.10e-53 GB AAW82438 "PDZ and LIM domain 1 (elfin) [Homo sapiens]" 100.00 329 100.00 100.00 4.10e-53 GB ABZ92393 "PDZ and LIM domain 1 (elfin) [synthetic construct]" 100.00 329 100.00 100.00 4.10e-53 REF NP_066272 "PDZ and LIM domain protein 1 [Homo sapiens]" 100.00 329 100.00 100.00 4.10e-53 REF XP_001099155 "PREDICTED: PDZ and LIM domain protein 1 [Macaca mulatta]" 100.00 330 97.67 98.84 2.46e-51 REF XP_002821059 "PREDICTED: PDZ and LIM domain protein 1 [Pongo abelii]" 100.00 329 98.84 98.84 9.88e-52 REF XP_003255301 "PREDICTED: PDZ and LIM domain protein 1 isoform 1 [Nomascus leucogenys]" 100.00 329 97.67 98.84 4.66e-51 REF XP_003904083 "PREDICTED: PDZ and LIM domain protein 1 [Papio anubis]" 100.00 330 97.67 98.84 2.46e-51 SP O00151 "RecName: Full=PDZ and LIM domain protein 1; AltName: Full=C-terminal LIM domain protein 1; AltName: Full=Elfin; AltName: Full=L" 100.00 329 100.00 100.00 4.10e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CLP-36_PDZ 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 $CLP-36_PDZ '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 _Isotopic_labeling $CLP-36_PDZ 0.6 mM . phosphate 25 mM . NaCl 100 mM . TCEP 1 mM . NaN3 0.1 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CLP-36_PDZ 0.6 mM '[U-15N; U-13C]' phosphate 25 mM . NaCl 100 mM . TCEP 1 mM . NaN3 0.1 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ save_1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label . save_ save_1H-15N_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-13C_HSQC-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-NOESY' _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_H(CCO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_C(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CLP-36 PDZ' _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 MET H H 8.32 0.02 . 2 . 1 MET N N 120.54 0.1 . 3 . 1 MET CA C 55.29 0.1 . 4 . 1 MET HA H 4.70 0.02 . 5 . 1 MET C C 176.32 0.1 . 6 . 1 MET CB C 34.61 0.1 . 7 . 1 MET HB2 H 1.94 0.02 . 8 . 1 MET HB3 H 1.94 0.02 . 9 . 1 MET CG C 32.17 0.1 . 10 . 1 MET HG2 H 2.58 0.02 . 11 . 1 MET HG3 H 2.46 0.02 . 12 . 2 THR H H 8.53 0.02 . 13 . 2 THR N N 116.55 0.1 . 14 . 2 THR CA C 61.49 0.1 . 15 . 2 THR HA H 4.53 0.02 . 16 . 2 THR C C 174.27 0.1 . 17 . 2 THR CB C 70.37 0.1 . 18 . 2 THR HB H 4.18 0.02 . 19 . 2 THR CG2 C 21.64 0.1 . 20 . 2 THR HG2 H 1.19 0.02 . 21 . 3 THR H H 8.23 0.02 . 22 . 3 THR N N 116.06 0.1 . 23 . 3 THR CA C 60.39 0.1 . 24 . 3 THR HA H 5.34 0.02 . 25 . 3 THR C C 174.08 0.1 . 26 . 3 THR CB C 71.53 0.1 . 27 . 3 THR HB H 3.93 0.02 . 28 . 3 THR CG2 C 21.63 0.1 . 29 . 3 THR HG2 H 1.03 0.02 . 30 . 4 GLN H H 8.88 0.02 . 31 . 4 GLN N N 120.43 0.1 . 32 . 4 GLN CA C 54.47 0.1 . 33 . 4 GLN HA H 4.63 0.02 . 34 . 4 GLN C C 173.53 0.1 . 35 . 4 GLN CB C 32.84 0.1 . 36 . 4 GLN HB2 H 1.93 0.02 . 37 . 4 GLN HB3 H 1.81 0.02 . 38 . 4 GLN CG C 33.33 0.1 . 39 . 4 GLN HG2 H 2.19 0.02 . 40 . 4 GLN HG3 H 2.07 0.02 . 41 . 4 GLN NE2 N 110.91 0.1 . 42 . 4 GLN HE21 H 7.35 0.02 . 43 . 4 GLN HE22 H 6.66 0.02 . 44 . 5 GLN H H 8.62 0.02 . 45 . 5 GLN N N 122.70 0.1 . 46 . 5 GLN CA C 55.06 0.1 . 47 . 5 GLN HA H 5.03 0.02 . 48 . 5 GLN C C 175.43 0.1 . 49 . 5 GLN CB C 30.30 0.1 . 50 . 5 GLN HB2 H 1.94 0.02 . 51 . 5 GLN HB3 H 1.85 0.02 . 52 . 5 GLN CG C 34.17 0.1 . 53 . 5 GLN HG2 H 2.16 0.02 . 54 . 5 GLN HG3 H 2.16 0.02 . 55 . 5 GLN NE2 N 113.74 0.1 . 56 . 5 GLN HE21 H 7.86 0.02 . 57 . 5 GLN HE22 H 6.68 0.02 . 58 . 6 ILE H H 9.25 0.02 . 59 . 6 ILE N N 127.84 0.1 . 60 . 6 ILE CA C 59.75 0.1 . 61 . 6 ILE HA H 4.32 0.02 . 62 . 6 ILE C C 173.37 0.1 . 63 . 6 ILE CB C 42.61 0.1 . 64 . 6 ILE HB H 1.66 0.02 . 65 . 6 ILE CG2 C 17.53 0.1 . 66 . 6 ILE HG2 H 0.73 0.02 . 67 . 6 ILE HG12 H 1.19 0.02 . 68 . 6 ILE HG13 H 1.04 0.02 . 69 . 6 ILE CD1 C 12.04 0.1 . 70 . 6 ILE HD1 H 0.66 0.02 . 71 . 7 ASP H H 8.45 0.02 . 72 . 7 ASP N N 126.99 0.1 . 73 . 7 ASP CA C 53.16 0.1 . 74 . 7 ASP HA H 5.23 0.02 . 75 . 7 ASP C C 175.05 0.1 . 76 . 7 ASP CB C 42.77 0.1 . 77 . 7 ASP HB2 H 2.52 0.02 . 78 . 7 ASP HB3 H 2.44 0.02 . 79 . 8 LEU H H 9.04 0.02 . 80 . 8 LEU N N 123.88 0.1 . 81 . 8 LEU CA C 53.92 0.1 . 82 . 8 LEU HA H 4.59 0.02 . 83 . 8 LEU C C 175.50 0.1 . 84 . 8 LEU CB C 43.54 0.1 . 85 . 8 LEU HB2 H 1.40 0.02 . 86 . 8 LEU HB3 H 1.25 0.02 . 87 . 8 LEU HD1 H 0.72 0.02 . 88 . 8 LEU CD2 C 25.79 0.1 . 89 . 8 LEU HD2 H 0.60 0.02 . 90 . 8 LEU HG H 1.45 0.02 . 91 . 9 GLN H H 8.68 0.02 . 92 . 9 GLN N N 123.59 0.1 . 93 . 9 GLN CA C 55.58 0.1 . 94 . 9 GLN HA H 4.60 0.02 . 95 . 9 GLN C C 176.85 0.1 . 96 . 9 GLN CB C 29.87 0.1 . 97 . 9 GLN HB2 H 2.17 0.02 . 98 . 9 GLN HB3 H 2.08 0.02 . 99 . 9 GLN CG C 34.00 0.1 . 100 . 9 GLN HG2 H 2.52 0.02 . 101 . 9 GLN HG3 H 2.52 0.02 . 102 . 9 GLN NE2 N 113.15 0.1 . 103 . 9 GLN HE21 H 7.62 0.02 . 104 . 9 GLN HE22 H 6.84 0.02 . 105 . 10 GLY H H 8.58 0.02 . 106 . 10 GLY N N 113.09 0.1 . 107 . 10 GLY CA C 45.19 0.1 . 108 . 10 GLY HA2 H 3.96 0.02 . 109 . 10 GLY HA3 H 3.91 0.02 . 110 . 11 PRO CA C 62.28 0.1 . 111 . 11 PRO C C 176.50 0.1 . 112 . 11 PRO CB C 35.21 0.1 . 113 . 11 PRO CD C 50.17 0.1 . 114 . 11 PRO HD2 H 3.49 0.02 . 115 . 11 PRO HD3 H 3.49 0.02 . 116 . 12 GLY H H 7.94 0.02 . 117 . 12 GLY N N 107.17 0.1 . 118 . 12 GLY HA2 H 2.49 0.02 . 119 . 12 GLY HA3 H 2.34 0.02 . 120 . 13 PRO CA C 63.19 0.1 . 121 . 13 PRO HA H 4.04 0.02 . 122 . 13 PRO C C 177.52 0.1 . 123 . 13 PRO CB C 32.10 0.1 . 124 . 13 PRO HB2 H 2.32 0.02 . 125 . 13 PRO HB3 H 2.13 0.02 . 126 . 13 PRO CG C 27.13 0.1 . 127 . 13 PRO HG2 H 2.23 0.02 . 128 . 13 PRO HG3 H 1.89 0.02 . 129 . 13 PRO CD C 50.58 0.1 . 130 . 13 PRO HD2 H 3.55 0.02 . 131 . 13 PRO HD3 H 3.38 0.02 . 132 . 14 TRP H H 8.07 0.02 . 133 . 14 TRP N N 120.83 0.1 . 134 . 14 TRP HA H 4.76 0.02 . 135 . 14 TRP C C 176.47 0.1 . 136 . 14 TRP HB2 H 3.37 0.02 . 137 . 14 TRP HB3 H 2.90 0.02 . 138 . 14 TRP CD1 C 128.19 0.1 . 139 . 14 TRP HD1 H 7.10 0.02 . 140 . 14 TRP NE1 N 128.39 0.1 . 141 . 14 TRP HE1 H 9.82 0.02 . 142 . 14 TRP CE3 C 119.83 0.1 . 143 . 14 TRP HE3 H 7.28 0.02 . 144 . 14 TRP CZ2 C 115.31 0.1 . 145 . 14 TRP HZ2 H 7.35 0.02 . 146 . 14 TRP CZ3 C 122.18 0.1 . 147 . 14 TRP HZ3 H 6.61 0.02 . 148 . 14 TRP CH2 C 124.58 0.1 . 149 . 14 TRP HH2 H 6.77 0.02 . 150 . 15 GLY H H 8.24 0.02 . 151 . 15 GLY N N 102.97 0.1 . 152 . 15 GLY CA C 45.71 0.1 . 153 . 15 GLY HA2 H 4.73 0.02 . 154 . 15 GLY HA3 H 3.87 0.02 . 155 . 15 GLY C C 173.37 0.1 . 156 . 16 PHE H H 7.05 0.02 . 157 . 16 PHE N N 112.23 0.1 . 158 . 16 PHE CA C 54.68 0.1 . 159 . 16 PHE HA H 5.84 0.02 . 160 . 16 PHE C C 173.77 0.1 . 161 . 16 PHE CB C 42.30 0.1 . 162 . 16 PHE HB2 H 3.35 0.02 . 163 . 16 PHE HB3 H 2.69 0.02 . 164 . 16 PHE CD1 C 132.00 0.1 . 165 . 16 PHE HD1 H 6.88 0.02 . 166 . 16 PHE CD2 C 132.00 0.1 . 167 . 16 PHE HD2 H 6.88 0.02 . 168 . 16 PHE CE1 C 132.00 0.1 . 169 . 16 PHE HE1 H 6.90 0.02 . 170 . 16 PHE CE2 C 132.00 0.1 . 171 . 16 PHE HE2 H 6.90 0.02 . 172 . 16 PHE HZ H 6.88 0.02 . 173 . 17 ARG H H 8.25 0.02 . 174 . 17 ARG N N 119.69 0.1 . 175 . 17 ARG CA C 54.14 0.1 . 176 . 17 ARG HA H 4.83 0.02 . 177 . 17 ARG C C 175.24 0.1 . 178 . 17 ARG CB C 34.15 0.1 . 179 . 17 ARG HB2 H 1.64 0.02 . 180 . 17 ARG HB3 H 1.64 0.02 . 181 . 17 ARG HG2 H 1.89 0.02 . 182 . 17 ARG HG3 H 1.89 0.02 . 183 . 17 ARG CD C 43.38 0.1 . 184 . 17 ARG HD2 H 3.16 0.02 . 185 . 17 ARG HD3 H 3.16 0.02 . 186 . 18 LEU H H 8.81 0.02 . 187 . 18 LEU N N 122.54 0.1 . 188 . 18 LEU CA C 53.71 0.1 . 189 . 18 LEU HA H 5.50 0.02 . 190 . 18 LEU C C 177.00 0.1 . 191 . 18 LEU CB C 46.30 0.1 . 192 . 18 LEU HB2 H 1.65 0.02 . 193 . 18 LEU HB3 H 1.37 0.02 . 194 . 18 LEU CD1 C 25.42 0.1 . 195 . 18 LEU HD1 H 0.73 0.02 . 196 . 18 LEU CD2 C 25.42 0.1 . 197 . 18 LEU HD2 H 0.73 0.02 . 198 . 18 LEU HG H 1.69 0.02 . 199 . 19 VAL H H 9.31 0.02 . 200 . 19 VAL N N 118.55 0.1 . 201 . 19 VAL CA C 59.98 0.1 . 202 . 19 VAL HA H 4.48 0.02 . 203 . 19 VAL C C 173.84 0.1 . 204 . 19 VAL CB C 35.99 0.1 . 205 . 19 VAL HB H 1.99 0.02 . 206 . 19 VAL HG1 H 0.84 0.02 . 207 . 19 VAL CG2 C 20.82 0.1 . 208 . 19 VAL HG2 H 0.80 0.02 . 209 . 20 GLY H H 8.02 0.02 . 210 . 20 GLY N N 107.00 0.1 . 211 . 20 GLY CA C 44.62 0.1 . 212 . 20 GLY HA2 H 4.62 0.02 . 213 . 20 GLY HA3 H 3.27 0.02 . 214 . 20 GLY C C 173.23 0.1 . 215 . 21 GLY H H 7.74 0.02 . 216 . 21 GLY N N 104.10 0.1 . 217 . 21 GLY CA C 43.46 0.1 . 218 . 21 GLY HA2 H 4.91 0.02 . 219 . 21 GLY HA3 H 4.09 0.02 . 220 . 21 GLY C C 176.35 0.1 . 221 . 22 LYS H H 8.85 0.02 . 222 . 22 LYS N N 122.53 0.1 . 223 . 22 LYS CA C 59.70 0.1 . 224 . 22 LYS HA H 4.24 0.02 . 225 . 22 LYS C C 178.58 0.1 . 226 . 22 LYS CB C 32.79 0.1 . 227 . 22 LYS HB2 H 1.80 0.02 . 228 . 22 LYS HB3 H 1.42 0.02 . 229 . 22 LYS HG2 H 1.35 0.02 . 230 . 22 LYS HG3 H 1.35 0.02 . 231 . 22 LYS CD C 29.27 0.1 . 232 . 22 LYS HD2 H 1.66 0.02 . 233 . 22 LYS HD3 H 1.66 0.02 . 234 . 22 LYS CE C 42.27 0.1 . 235 . 22 LYS HE2 H 2.97 0.02 . 236 . 22 LYS HE3 H 2.97 0.02 . 237 . 23 ASP H H 10.83 0.02 . 238 . 23 ASP N N 113.74 0.1 . 239 . 23 ASP CA C 54.20 0.1 . 240 . 23 ASP HA H 4.29 0.02 . 241 . 23 ASP C C 176.11 0.1 . 242 . 23 ASP CB C 36.70 0.1 . 243 . 23 ASP HB2 H 2.69 0.02 . 244 . 23 ASP HB3 H 2.47 0.02 . 245 . 24 PHE H H 7.83 0.02 . 246 . 24 PHE N N 118.23 0.1 . 247 . 24 PHE CA C 58.05 0.1 . 248 . 24 PHE HA H 4.52 0.02 . 249 . 24 PHE C C 174.36 0.1 . 250 . 24 PHE CB C 40.70 0.1 . 251 . 24 PHE HB2 H 3.45 0.02 . 252 . 24 PHE HB3 H 2.66 0.02 . 253 . 24 PHE CD1 C 131.76 0.1 . 254 . 24 PHE HD1 H 7.16 0.02 . 255 . 24 PHE CD2 C 131.76 0.1 . 256 . 24 PHE HD2 H 7.16 0.02 . 257 . 24 PHE CE1 C 131.76 0.1 . 258 . 24 PHE HE1 H 7.20 0.02 . 259 . 24 PHE CE2 C 131.76 0.1 . 260 . 24 PHE HE2 H 7.20 0.02 . 261 . 24 PHE CZ C 131.86 0.1 . 262 . 24 PHE HZ H 7.15 0.02 . 263 . 25 GLU H H 8.08 0.02 . 264 . 25 GLU N N 116.54 0.1 . 265 . 25 GLU CA C 57.29 0.1 . 266 . 25 GLU HA H 4.00 0.02 . 267 . 25 GLU C C 174.95 0.1 . 268 . 25 GLU CB C 27.62 0.1 . 269 . 25 GLU HB2 H 2.13 0.02 . 270 . 25 GLU HB3 H 2.13 0.02 . 271 . 25 GLU CG C 36.49 0.1 . 272 . 25 GLU HG2 H 2.24 0.02 . 273 . 25 GLU HG3 H 2.24 0.02 . 274 . 26 GLN H H 7.35 0.02 . 275 . 26 GLN N N 115.13 0.1 . 276 . 26 GLN CA C 52.82 0.1 . 277 . 26 GLN HA H 4.95 0.02 . 278 . 26 GLN CB C 32.58 0.1 . 279 . 26 GLN HB2 H 2.18 0.02 . 280 . 26 GLN HB3 H 1.74 0.02 . 281 . 26 GLN HG2 H 2.46 0.02 . 282 . 26 GLN HG3 H 2.46 0.02 . 283 . 26 GLN NE2 N 110.91 0.1 . 284 . 26 GLN HE21 H 7.51 0.02 . 285 . 26 GLN HE22 H 6.74 0.02 . 286 . 27 PRO CA C 62.59 0.1 . 287 . 27 PRO HA H 4.30 0.02 . 288 . 27 PRO C C 175.31 0.1 . 289 . 27 PRO CD C 50.83 0.1 . 290 . 27 PRO HD2 H 3.81 0.02 . 291 . 27 PRO HD3 H 3.72 0.02 . 292 . 28 LEU H H 8.21 0.02 . 293 . 28 LEU N N 123.94 0.1 . 294 . 28 LEU CA C 54.84 0.1 . 295 . 28 LEU HA H 4.75 0.02 . 296 . 28 LEU C C 175.46 0.1 . 297 . 28 LEU CB C 42.61 0.1 . 298 . 28 LEU HB2 H 1.74 0.02 . 299 . 28 LEU HB3 H 1.57 0.02 . 300 . 28 LEU CD1 C 25.96 0.1 . 301 . 28 LEU HD1 H 0.86 0.02 . 302 . 28 LEU CD2 C 25.10 0.1 . 303 . 28 LEU HD2 H 0.78 0.02 . 304 . 29 ALA H H 8.95 0.02 . 305 . 29 ALA N N 127.23 0.1 . 306 . 29 ALA CA C 50.07 0.1 . 307 . 29 ALA HA H 5.46 0.02 . 308 . 29 ALA C C 176.46 0.1 . 309 . 29 ALA CB C 23.39 0.1 . 310 . 29 ALA HB H 1.05 0.02 . 311 . 30 ILE H H 8.49 0.02 . 312 . 30 ILE N N 119.06 0.1 . 313 . 30 ILE CA C 60.66 0.1 . 314 . 30 ILE HA H 4.52 0.02 . 315 . 30 ILE C C 177.85 0.1 . 316 . 30 ILE HB H 2.11 0.02 . 317 . 30 ILE CG2 C 19.24 0.1 . 318 . 30 ILE HG2 H 0.76 0.02 . 319 . 30 ILE HG12 H 1.41 0.02 . 320 . 30 ILE HG13 H 1.08 0.02 . 321 . 30 ILE CD1 C 12.91 0.1 . 322 . 30 ILE HD1 H 0.41 0.02 . 323 . 31 SER H H 9.38 0.02 . 324 . 31 SER N N 124.42 0.1 . 325 . 31 SER CA C 58.20 0.1 . 326 . 31 SER HA H 4.60 0.02 . 327 . 31 SER C C 174.45 0.1 . 328 . 31 SER CB C 64.94 0.1 . 329 . 31 SER HB2 H 3.93 0.02 . 330 . 31 SER HB3 H 3.52 0.02 . 331 . 32 ARG H H 7.28 0.02 . 332 . 32 ARG N N 121.67 0.1 . 333 . 32 ARG CA C 56.59 0.1 . 334 . 32 ARG HA H 4.34 0.02 . 335 . 32 ARG C C 173.92 0.1 . 336 . 32 ARG CB C 34.45 0.1 . 337 . 32 ARG HB2 H 1.62 0.02 . 338 . 32 ARG HB3 H 1.62 0.02 . 339 . 32 ARG HG2 H 1.80 0.02 . 340 . 32 ARG HG3 H 1.80 0.02 . 341 . 32 ARG CD C 43.57 0.1 . 342 . 32 ARG HD2 H 3.14 0.02 . 343 . 32 ARG HD3 H 3.14 0.02 . 344 . 33 VAL H H 8.29 0.02 . 345 . 33 VAL N N 123.31 0.1 . 346 . 33 VAL CA C 61.72 0.1 . 347 . 33 VAL HA H 4.65 0.02 . 348 . 33 VAL C C 175.71 0.1 . 349 . 33 VAL CB C 35.12 0.1 . 350 . 33 VAL HB H 1.82 0.02 . 351 . 33 VAL CG1 C 20.81 0.1 . 352 . 33 VAL HG1 H 0.75 0.02 . 353 . 33 VAL CG2 C 21.84 0.1 . 354 . 33 VAL HG2 H 0.66 0.02 . 355 . 34 THR H H 9.33 0.02 . 356 . 34 THR N N 127.87 0.1 . 357 . 34 THR CA C 61.43 0.1 . 358 . 34 THR HA H 4.48 0.02 . 359 . 34 THR CB C 70.09 0.1 . 360 . 34 THR HB H 4.02 0.02 . 361 . 34 THR HG1 H 6.31 0.02 . 362 . 34 THR CG2 C 21.33 0.1 . 363 . 34 THR HG2 H 1.37 0.02 . 364 . 35 PRO CA C 64.41 0.1 . 365 . 35 PRO HA H 4.34 0.02 . 366 . 35 PRO C C 177.65 0.1 . 367 . 35 PRO CB C 31.75 0.1 . 368 . 35 PRO HB2 H 2.35 0.02 . 369 . 35 PRO HB3 H 1.93 0.02 . 370 . 35 PRO CG C 27.89 0.1 . 371 . 35 PRO CD C 51.91 0.1 . 372 . 35 PRO HD2 H 4.27 0.02 . 373 . 35 PRO HD3 H 3.77 0.02 . 374 . 36 GLY H H 8.87 0.02 . 375 . 36 GLY N N 111.63 0.1 . 376 . 36 GLY CA C 45.54 0.1 . 377 . 36 GLY HA2 H 4.13 0.02 . 378 . 36 GLY HA3 H 3.66 0.02 . 379 . 36 GLY C C 173.13 0.1 . 380 . 37 SER H H 7.53 0.02 . 381 . 37 SER N N 113.96 0.1 . 382 . 37 SER CA C 57.88 0.1 . 383 . 37 SER HA H 4.44 0.02 . 384 . 37 SER C C 174.62 0.1 . 385 . 37 SER CB C 66.88 0.1 . 386 . 38 LYS H H 9.10 0.02 . 387 . 38 LYS N N 119.54 0.1 . 388 . 38 LYS CA C 60.50 0.1 . 389 . 38 LYS HA H 4.10 0.02 . 390 . 38 LYS C C 179.69 0.1 . 391 . 38 LYS CB C 32.72 0.1 . 392 . 38 LYS HB2 H 2.27 0.02 . 393 . 38 LYS HB3 H 2.09 0.02 . 394 . 38 LYS HG2 H 1.64 0.02 . 395 . 38 LYS HG3 H 1.64 0.02 . 396 . 38 LYS HD2 H 1.87 0.02 . 397 . 38 LYS HD3 H 1.87 0.02 . 398 . 38 LYS CE C 43.14 0.1 . 399 . 38 LYS HE2 H 3.08 0.02 . 400 . 38 LYS HE3 H 3.08 0.02 . 401 . 39 ALA H H 8.51 0.02 . 402 . 39 ALA N N 119.64 0.1 . 403 . 39 ALA CA C 55.40 0.1 . 404 . 39 ALA HA H 4.00 0.02 . 405 . 39 ALA C C 177.84 0.1 . 406 . 39 ALA CB C 20.13 0.1 . 407 . 39 ALA HB H 1.56 0.02 . 408 . 40 ALA H H 7.61 0.02 . 409 . 40 ALA N N 121.10 0.1 . 410 . 40 ALA CA C 55.04 0.1 . 411 . 40 ALA HA H 4.09 0.02 . 412 . 40 ALA C C 182.55 0.1 . 413 . 40 ALA CB C 18.37 0.1 . 414 . 40 ALA HB H 1.61 0.02 . 415 . 41 LEU H H 8.48 0.02 . 416 . 41 LEU N N 120.79 0.1 . 417 . 41 LEU CA C 57.29 0.1 . 418 . 41 LEU HA H 4.12 0.02 . 419 . 41 LEU C C 178.08 0.1 . 420 . 41 LEU CB C 41.38 0.1 . 421 . 41 LEU HB2 H 1.80 0.02 . 422 . 41 LEU HB3 H 1.64 0.02 . 423 . 41 LEU CG C 27.68 0.1 . 424 . 41 LEU CD1 C 24.82 0.1 . 425 . 41 LEU HD1 H 0.88 0.02 . 426 . 41 LEU CD2 C 22.89 0.1 . 427 . 41 LEU HD2 H 0.72 0.02 . 428 . 41 LEU HG H 1.78 0.02 . 429 . 42 ALA H H 7.39 0.02 . 430 . 42 ALA N N 120.23 0.1 . 431 . 42 ALA CA C 51.80 0.1 . 432 . 42 ALA HA H 4.39 0.02 . 433 . 42 ALA C C 176.00 0.1 . 434 . 42 ALA CB C 19.32 0.1 . 435 . 42 ALA HB H 1.39 0.02 . 436 . 43 ASN H H 7.93 0.02 . 437 . 43 ASN N N 112.00 0.1 . 438 . 43 ASN CA C 54.69 0.1 . 439 . 43 ASN HA H 4.26 0.02 . 440 . 43 ASN C C 174.99 0.1 . 441 . 43 ASN CB C 37.30 0.1 . 442 . 43 ASN HB2 H 3.11 0.02 . 443 . 43 ASN HB3 H 2.77 0.02 . 444 . 43 ASN ND2 N 112.05 0.1 . 445 . 43 ASN HD21 H 7.41 0.02 . 446 . 43 ASN HD22 H 6.73 0.02 . 447 . 44 LEU H H 7.52 0.02 . 448 . 44 LEU N N 117.38 0.1 . 449 . 44 LEU CA C 55.66 0.1 . 450 . 44 LEU HA H 4.10 0.02 . 451 . 44 LEU C C 175.92 0.1 . 452 . 44 LEU CB C 42.28 0.1 . 453 . 44 LEU HB2 H 1.48 0.02 . 454 . 44 LEU HB3 H 1.37 0.02 . 455 . 44 LEU CD1 C 24.60 0.1 . 456 . 44 LEU HD1 H 0.54 0.02 . 457 . 44 LEU CD2 C 25.26 0.1 . 458 . 44 LEU HD2 H 0.50 0.02 . 459 . 44 LEU HG H 1.07 0.02 . 460 . 45 CYS H H 8.59 0.02 . 461 . 45 CYS N N 119.71 0.1 . 462 . 45 CYS CA C 57.68 0.1 . 463 . 45 CYS HA H 4.64 0.02 . 464 . 45 CYS C C 174.10 0.1 . 465 . 45 CYS CB C 31.25 0.1 . 466 . 45 CYS HB2 H 2.71 0.02 . 467 . 45 CYS HB3 H 2.71 0.02 . 468 . 46 ILE H H 8.36 0.02 . 469 . 46 ILE N N 121.42 0.1 . 470 . 46 ILE CA C 64.07 0.1 . 471 . 46 ILE HA H 3.32 0.02 . 472 . 46 ILE C C 177.58 0.1 . 473 . 46 ILE CB C 37.68 0.1 . 474 . 46 ILE HB H 1.62 0.02 . 475 . 46 ILE CG2 C 17.29 0.1 . 476 . 46 ILE HG2 H 0.94 0.02 . 477 . 46 ILE CD1 C 13.84 0.1 . 478 . 46 ILE HD1 H 0.84 0.02 . 479 . 47 GLY H H 9.03 0.02 . 480 . 47 GLY N N 116.48 0.1 . 481 . 47 GLY CA C 44.53 0.1 . 482 . 47 GLY HA2 H 4.36 0.02 . 483 . 47 GLY HA3 H 3.44 0.02 . 484 . 47 GLY C C 174.55 0.1 . 485 . 48 ASP H H 7.90 0.02 . 486 . 48 ASP N N 123.83 0.1 . 487 . 48 ASP CA C 56.12 0.1 . 488 . 48 ASP HA H 4.45 0.02 . 489 . 48 ASP C C 175.12 0.1 . 490 . 48 ASP CB C 40.95 0.1 . 491 . 48 ASP HB2 H 2.66 0.02 . 492 . 48 ASP HB3 H 2.66 0.02 . 493 . 49 VAL H H 8.26 0.02 . 494 . 49 VAL N N 123.56 0.1 . 495 . 49 VAL HA H 4.53 0.02 . 496 . 49 VAL C C 176.16 0.1 . 497 . 49 VAL CB C 33.69 0.1 . 498 . 49 VAL HB H 2.02 0.02 . 499 . 49 VAL CG1 C 22.25 0.1 . 500 . 49 VAL HG1 H 0.98 0.02 . 501 . 49 VAL HG2 H 0.88 0.02 . 502 . 50 ILE H H 8.70 0.02 . 503 . 50 ILE N N 126.92 0.1 . 504 . 50 ILE CA C 59.18 0.1 . 505 . 50 ILE HA H 4.57 0.02 . 506 . 50 ILE C C 176.28 0.1 . 507 . 50 ILE CB C 37.27 0.1 . 508 . 50 ILE HB H 1.77 0.02 . 509 . 50 ILE CG2 C 19.50 0.1 . 510 . 50 ILE HG2 H 0.74 0.02 . 511 . 50 ILE HG12 H 1.27 0.02 . 512 . 50 ILE HG13 H 0.96 0.02 . 513 . 50 ILE CD1 C 12.89 0.1 . 514 . 50 ILE HD1 H 0.53 0.02 . 515 . 51 THR H H 8.85 0.02 . 516 . 51 THR N N 121.30 0.1 . 517 . 51 THR CA C 63.12 0.1 . 518 . 51 THR HA H 4.25 0.02 . 519 . 51 THR C C 176.25 0.1 . 520 . 51 THR CB C 68.37 0.1 . 521 . 51 THR HB H 3.89 0.02 . 522 . 51 THR CG2 C 22.76 0.1 . 523 . 51 THR HG2 H 1.04 0.02 . 524 . 52 ALA H H 7.69 0.02 . 525 . 52 ALA N N 122.79 0.1 . 526 . 52 ALA CA C 52.87 0.1 . 527 . 52 ALA HA H 5.17 0.02 . 528 . 52 ALA C C 175.33 0.1 . 529 . 52 ALA CB C 21.16 0.1 . 530 . 52 ALA HB H 1.10 0.02 . 531 . 53 ILE H H 8.24 0.02 . 532 . 53 ILE N N 119.12 0.1 . 533 . 53 ILE CA C 60.46 0.1 . 534 . 53 ILE HA H 4.25 0.02 . 535 . 53 ILE C C 175.66 0.1 . 536 . 53 ILE CB C 41.80 0.1 . 537 . 53 ILE HB H 1.31 0.02 . 538 . 53 ILE CG2 C 17.78 0.1 . 539 . 53 ILE HG2 H 0.68 0.02 . 540 . 53 ILE CD1 C 14.42 0.1 . 541 . 53 ILE HD1 H 0.75 0.02 . 542 . 54 ASP H H 9.70 0.02 . 543 . 54 ASP N N 130.41 0.1 . 544 . 54 ASP CA C 55.36 0.1 . 545 . 54 ASP HA H 4.27 0.02 . 546 . 54 ASP C C 175.84 0.1 . 547 . 54 ASP CB C 39.74 0.1 . 548 . 54 ASP HB2 H 3.07 0.02 . 549 . 54 ASP HB3 H 2.50 0.02 . 550 . 55 GLY H H 8.44 0.02 . 551 . 55 GLY N N 102.48 0.1 . 552 . 55 GLY CA C 45.32 0.1 . 553 . 55 GLY HA2 H 4.10 0.02 . 554 . 55 GLY HA3 H 3.46 0.02 . 555 . 55 GLY C C 173.68 0.1 . 556 . 56 GLU H H 7.96 0.02 . 557 . 56 GLU N N 123.30 0.1 . 558 . 56 GLU CA C 54.95 0.1 . 559 . 56 GLU HA H 4.48 0.02 . 560 . 56 GLU C C 175.38 0.1 . 561 . 56 GLU CB C 30.55 0.1 . 562 . 56 GLU HB2 H 1.99 0.02 . 563 . 56 GLU HB3 H 1.85 0.02 . 564 . 56 GLU CG C 35.63 0.1 . 565 . 56 GLU HG2 H 2.24 0.02 . 566 . 56 GLU HG3 H 2.18 0.02 . 567 . 57 ASN H H 8.73 0.02 . 568 . 57 ASN N N 125.66 0.1 . 569 . 57 ASN CA C 54.32 0.1 . 570 . 57 ASN HA H 4.95 0.02 . 571 . 57 ASN C C 177.64 0.1 . 572 . 57 ASN CB C 39.16 0.1 . 573 . 57 ASN HB2 H 2.93 0.02 . 574 . 57 ASN HB3 H 2.90 0.02 . 575 . 57 ASN ND2 N 114.07 0.1 . 576 . 57 ASN HD21 H 7.78 0.02 . 577 . 57 ASN HD22 H 7.11 0.02 . 578 . 58 THR H H 8.15 0.02 . 579 . 58 THR N N 114.82 0.1 . 580 . 58 THR CA C 61.92 0.1 . 581 . 58 THR HA H 4.32 0.02 . 582 . 58 THR C C 177.98 0.1 . 583 . 58 THR CB C 69.83 0.1 . 584 . 58 THR HB H 4.61 0.02 . 585 . 58 THR CG2 C 22.29 0.1 . 586 . 58 THR HG2 H 1.11 0.02 . 587 . 59 SER H H 8.61 0.02 . 588 . 59 SER N N 119.41 0.1 . 589 . 59 SER C C 174.54 0.1 . 590 . 59 SER HB2 H 4.15 0.02 . 591 . 59 SER HB3 H 3.93 0.02 . 592 . 60 ASN H H 8.17 0.02 . 593 . 60 ASN N N 116.59 0.1 . 594 . 60 ASN CA C 52.34 0.1 . 595 . 60 ASN HA H 5.04 0.02 . 596 . 60 ASN C C 174.85 0.1 . 597 . 60 ASN CB C 39.60 0.1 . 598 . 60 ASN HB2 H 2.97 0.02 . 599 . 60 ASN HB3 H 2.58 0.02 . 600 . 60 ASN ND2 N 113.65 0.1 . 601 . 60 ASN HD21 H 7.64 0.02 . 602 . 60 ASN HD22 H 6.93 0.02 . 603 . 61 MET H H 7.77 0.02 . 604 . 61 MET N N 119.70 0.1 . 605 . 61 MET CA C 56.34 0.1 . 606 . 61 MET HA H 4.75 0.02 . 607 . 61 MET C C 177.44 0.1 . 608 . 61 MET CB C 34.49 0.1 . 609 . 61 MET HB2 H 2.09 0.02 . 610 . 61 MET HB3 H 2.09 0.02 . 611 . 61 MET CG C 33.50 0.1 . 612 . 61 MET HG2 H 2.64 0.02 . 613 . 61 MET HG3 H 2.56 0.02 . 614 . 62 THR H H 8.83 0.02 . 615 . 62 THR N N 114.51 0.1 . 616 . 62 THR CA C 61.71 0.1 . 617 . 62 THR HA H 4.49 0.02 . 618 . 62 THR C C 174.46 0.1 . 619 . 62 THR CB C 71.13 0.1 . 620 . 62 THR HB H 3.80 0.02 . 621 . 62 THR CG2 C 22.56 0.1 . 622 . 62 THR HG2 H 1.35 0.02 . 623 . 63 HIS H H 10.37 0.1 . 624 . 63 HIS N N 122.47 0.1 . 625 . 63 HIS CA C 61.71 0.1 . 626 . 63 HIS HA H 4.09 0.02 . 627 . 63 HIS C C 177.01 0.1 . 628 . 63 HIS CB C 29.16 0.1 . 629 . 63 HIS HB2 H 3.87 0.02 . 630 . 63 HIS HB3 H 3.59 0.02 . 631 . 63 HIS CD2 C 122.40 0.1 . 632 . 63 HIS HD2 H 7.14 0.02 . 633 . 63 HIS CE1 C 136.47 0.1 . 634 . 63 HIS HE1 H 8.12 0.02 . 635 . 64 LEU H H 9.00 0.02 . 636 . 64 LEU N N 118.31 0.1 . 637 . 64 LEU CA C 57.78 0.1 . 638 . 64 LEU HA H 4.13 0.02 . 639 . 64 LEU C C 178.77 0.1 . 640 . 64 LEU CB C 42.38 0.1 . 641 . 64 LEU HB2 H 1.67 0.02 . 642 . 64 LEU HB3 H 1.67 0.02 . 643 . 64 LEU CG C 27.01 0.1 . 644 . 64 LEU CD1 C 25.34 0.1 . 645 . 64 LEU HD1 H 0.98 0.02 . 646 . 64 LEU CD2 C 23.85 0.1 . 647 . 64 LEU HD2 H 0.94 0.02 . 648 . 64 LEU HG H 1.60 0.02 . 649 . 65 GLU H H 7.73 0.02 . 650 . 65 GLU N N 118.84 0.1 . 651 . 65 GLU CA C 59.48 0.1 . 652 . 65 GLU HA H 3.96 0.02 . 653 . 65 GLU C C 179.85 0.1 . 654 . 65 GLU CB C 29.83 0.1 . 655 . 65 GLU HB2 H 1.91 0.02 . 656 . 65 GLU HB3 H 1.91 0.02 . 657 . 65 GLU CG C 37.16 0.1 . 658 . 65 GLU HG2 H 2.34 0.02 . 659 . 65 GLU HG3 H 2.29 0.02 . 660 . 66 ALA H H 8.19 0.02 . 661 . 66 ALA N N 121.65 0.1 . 662 . 66 ALA CA C 55.53 0.1 . 663 . 66 ALA HA H 4.03 0.02 . 664 . 66 ALA C C 179.29 0.1 . 665 . 66 ALA CB C 19.52 0.1 . 666 . 66 ALA HB H 1.31 0.02 . 667 . 67 GLN H H 8.26 0.02 . 668 . 67 GLN N N 116.53 0.1 . 669 . 67 GLN CA C 59.30 0.1 . 670 . 67 GLN HA H 3.85 0.02 . 671 . 67 GLN C C 179.41 0.1 . 672 . 67 GLN CB C 29.00 0.1 . 673 . 67 GLN HB2 H 2.12 0.02 . 674 . 67 GLN HB3 H 2.03 0.02 . 675 . 67 GLN CG C 33.95 0.1 . 676 . 67 GLN HG2 H 2.32 0.02 . 677 . 67 GLN HG3 H 2.16 0.02 . 678 . 67 GLN NE2 N 111.79 0.1 . 679 . 67 GLN HE21 H 7.40 0.02 . 680 . 67 GLN HE22 H 6.93 0.02 . 681 . 68 ASN H H 8.80 0.02 . 682 . 68 ASN N N 118.54 0.1 . 683 . 68 ASN CA C 55.59 0.1 . 684 . 68 ASN HA H 4.50 0.02 . 685 . 68 ASN C C 178.74 0.1 . 686 . 68 ASN CB C 37.57 0.1 . 687 . 68 ASN HB2 H 2.96 0.02 . 688 . 68 ASN HB3 H 2.78 0.02 . 689 . 68 ASN ND2 N 110.94 0.1 . 690 . 68 ASN HD21 H 7.61 0.02 . 691 . 68 ASN HD22 H 6.76 0.02 . 692 . 69 ARG H H 8.17 0.02 . 693 . 69 ARG N N 122.24 0.1 . 694 . 69 ARG CA C 58.19 0.1 . 695 . 69 ARG HA H 4.14 0.02 . 696 . 69 ARG C C 179.06 0.1 . 697 . 69 ARG CB C 29.90 0.1 . 698 . 69 ARG HB2 H 1.96 0.02 . 699 . 69 ARG HB3 H 1.96 0.02 . 700 . 69 ARG HG2 H 1.67 0.02 . 701 . 69 ARG HG3 H 1.67 0.02 . 702 . 69 ARG CD C 42.63 0.1 . 703 . 69 ARG HD2 H 3.23 0.02 . 704 . 69 ARG HD3 H 3.23 0.02 . 705 . 70 ILE H H 7.86 0.02 . 706 . 70 ILE N N 118.55 0.1 . 707 . 70 ILE CA C 65.12 0.1 . 708 . 70 ILE HA H 3.75 0.02 . 709 . 70 ILE C C 178.37 0.1 . 710 . 70 ILE CB C 38.33 0.1 . 711 . 70 ILE HB H 1.79 0.02 . 712 . 70 ILE CG2 C 19.50 0.1 . 713 . 70 ILE HG2 H 0.78 0.02 . 714 . 70 ILE HG12 H 1.11 0.02 . 715 . 70 ILE HG13 H 0.84 0.02 . 716 . 70 ILE CD1 C 13.89 0.1 . 717 . 70 ILE HD1 H 0.97 0.02 . 718 . 71 LYS H H 8.31 0.02 . 719 . 71 LYS N N 119.61 0.1 . 720 . 71 LYS CA C 58.87 0.1 . 721 . 71 LYS HA H 4.25 0.02 . 722 . 71 LYS C C 178.10 0.1 . 723 . 71 LYS CB C 32.74 0.1 . 724 . 71 LYS HB2 H 1.94 0.02 . 725 . 71 LYS HB3 H 1.94 0.02 . 726 . 71 LYS HG2 H 1.61 0.02 . 727 . 71 LYS HG3 H 1.61 0.02 . 728 . 71 LYS CD C 29.54 0.1 . 729 . 71 LYS CE C 42.21 0.1 . 730 . 71 LYS HE2 H 2.99 0.02 . 731 . 71 LYS HE3 H 2.99 0.02 . 732 . 72 GLY H H 7.71 0.02 . 733 . 72 GLY N N 104.63 0.1 . 734 . 72 GLY CA C 45.41 0.1 . 735 . 72 GLY HA2 H 4.15 0.02 . 736 . 72 GLY HA3 H 3.84 0.02 . 737 . 72 GLY C C 174.17 0.1 . 738 . 73 CYS H H 7.47 0.02 . 739 . 73 CYS N N 121.09 0.1 . 740 . 73 CYS CA C 59.77 0.1 . 741 . 73 CYS HA H 4.65 0.02 . 742 . 73 CYS C C 175.06 0.1 . 743 . 73 CYS CB C 27.26 0.1 . 744 . 73 CYS HB2 H 3.19 0.02 . 745 . 73 CYS HB3 H 3.19 0.02 . 746 . 74 THR H H 8.56 0.02 . 747 . 74 THR N N 116.51 0.1 . 748 . 74 THR CA C 62.61 0.1 . 749 . 74 THR HA H 4.45 0.02 . 750 . 74 THR C C 174.81 0.1 . 751 . 74 THR CB C 69.56 0.1 . 752 . 74 THR HB H 4.33 0.02 . 753 . 74 THR CG2 C 21.81 0.1 . 754 . 74 THR HG2 H 1.24 0.02 . 755 . 75 ASP H H 8.42 0.02 . 756 . 75 ASP N N 121.67 0.1 . 757 . 75 ASP CA C 55.50 0.1 . 758 . 75 ASP HA H 4.68 0.02 . 759 . 75 ASP C C 175.51 0.1 . 760 . 75 ASP CB C 41.68 0.1 . 761 . 75 ASP HB2 H 2.78 0.02 . 762 . 75 ASP HB3 H 2.66 0.02 . 763 . 76 ASN H H 8.22 0.02 . 764 . 76 ASN N N 117.94 0.1 . 765 . 76 ASN CA C 53.40 0.1 . 766 . 76 ASN HA H 5.09 0.02 . 767 . 76 ASN C C 172.58 0.1 . 768 . 76 ASN HB2 H 2.81 0.02 . 769 . 76 ASN HB3 H 2.65 0.02 . 770 . 76 ASN ND2 N 114.63 0.1 . 771 . 76 ASN HD21 H 7.65 0.02 . 772 . 76 ASN HD22 H 6.84 0.02 . 773 . 77 LEU H H 8.43 0.02 . 774 . 77 LEU N N 125.05 0.1 . 775 . 77 LEU HA H 4.60 0.02 . 776 . 77 LEU C C 174.27 0.1 . 777 . 77 LEU CB C 43.45 0.1 . 778 . 77 LEU HB2 H 0.73 0.02 . 779 . 77 LEU HB3 H 0.73 0.02 . 780 . 77 LEU HD1 H 0.77 0.02 . 781 . 77 LEU CD2 C 26.10 0.1 . 782 . 77 LEU HD2 H 0.12 0.02 . 783 . 77 LEU HG H 0.95 0.02 . 784 . 78 THR H H 8.63 0.02 . 785 . 78 THR N N 123.06 0.1 . 786 . 78 THR CA C 61.37 0.1 . 787 . 78 THR HA H 5.17 0.02 . 788 . 78 THR C C 174.23 0.1 . 789 . 78 THR CB C 70.21 0.1 . 790 . 78 THR HB H 3.85 0.02 . 791 . 78 THR CG2 C 21.88 0.1 . 792 . 78 THR HG2 H 1.06 0.02 . 793 . 79 LEU H H 9.18 0.02 . 794 . 79 LEU N N 127.34 0.1 . 795 . 79 LEU CA C 52.87 0.1 . 796 . 79 LEU HA H 4.96 0.02 . 797 . 79 LEU C C 175.56 0.1 . 798 . 79 LEU CB C 45.46 0.1 . 799 . 79 LEU HB2 H 1.54 0.02 . 800 . 79 LEU HB3 H 1.14 0.02 . 801 . 79 LEU HD1 H 0.74 0.02 . 802 . 79 LEU CD2 C 26.06 0.1 . 803 . 79 LEU HD2 H 0.40 0.02 . 804 . 79 LEU HG H 1.35 0.02 . 805 . 80 THR H H 8.41 0.02 . 806 . 80 THR N N 120.19 0.1 . 807 . 80 THR CA C 62.75 0.1 . 808 . 80 THR HA H 4.89 0.02 . 809 . 80 THR C C 173.97 0.1 . 810 . 80 THR CB C 68.59 0.1 . 811 . 80 THR HB H 3.88 0.02 . 812 . 80 THR CG2 C 22.69 0.1 . 813 . 80 THR HG2 H 1.05 0.02 . 814 . 81 VAL H H 8.94 0.02 . 815 . 81 VAL N N 123.08 0.1 . 816 . 81 VAL CA C 59.18 0.1 . 817 . 81 VAL HA H 5.35 0.02 . 818 . 81 VAL C C 174.32 0.1 . 819 . 81 VAL CB C 35.49 0.1 . 820 . 81 VAL HB H 1.77 0.02 . 821 . 81 VAL CG1 C 20.09 0.1 . 822 . 81 VAL HG1 H 0.66 0.02 . 823 . 81 VAL CG2 C 20.09 0.1 . 824 . 81 VAL HG2 H 0.66 0.02 . 825 . 82 ALA H H 9.57 0.02 . 826 . 82 ALA N N 128.10 0.1 . 827 . 82 ALA CA C 50.42 0.1 . 828 . 82 ALA HA H 5.13 0.02 . 829 . 82 ALA C C 176.19 0.1 . 830 . 82 ALA CB C 21.26 0.1 . 831 . 82 ALA HB H 1.24 0.02 . 832 . 83 ARG H H 8.55 0.02 . 833 . 83 ARG N N 123.01 0.1 . 834 . 83 ARG CA C 55.08 0.1 . 835 . 83 ARG HA H 4.65 0.02 . 836 . 83 ARG C C 175.55 0.1 . 837 . 83 ARG CB C 33.53 0.1 . 838 . 83 ARG HB2 H 1.77 0.02 . 839 . 83 ARG HB3 H 1.55 0.02 . 840 . 83 ARG CG C 27.29 0.1 . 841 . 83 ARG CD C 43.51 0.1 . 842 . 83 ARG HD2 H 2.96 0.02 . 843 . 83 ARG HD3 H 2.96 0.02 . 844 . 84 SER H H 8.67 0.02 . 845 . 84 SER N N 119.41 0.1 . 846 . 84 SER CA C 58.23 0.1 . 847 . 84 SER HA H 4.57 0.02 . 848 . 84 SER C C 174.58 0.1 . 849 . 84 SER CB C 64.19 0.1 . 850 . 84 SER HB2 H 3.83 0.02 . 851 . 84 SER HB3 H 3.78 0.02 . 852 . 85 GLU H H 8.50 0.02 . 853 . 85 GLU N N 123.62 0.1 . 854 . 85 GLU CA C 56.82 0.1 . 855 . 85 GLU HA H 4.21 0.02 . 856 . 85 GLU C C 176.08 0.1 . 857 . 85 GLU CB C 30.57 0.1 . 858 . 85 GLU HB2 H 1.94 0.02 . 859 . 85 GLU HB3 H 1.84 0.02 . 860 . 85 GLU HG2 H 2.17 0.02 . 861 . 85 GLU HG3 H 2.10 0.02 . 862 . 86 HIS H H 8.43 0.02 . 863 . 86 HIS N N 119.86 0.1 . 864 . 86 HIS HB2 H 3.05 0.02 . 865 . 86 HIS HB3 H 3.05 0.02 . 866 . 86 HIS CD2 C 119.99 0.1 . 867 . 86 HIS HD2 H 7.15 0.02 . 868 . 86 HIS CE1 C 136.95 0.1 . 869 . 86 HIS HE1 H 8.36 0.02 . stop_ save_