data_6438 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific resonance assignments of the C-terminal, 137-residue pseudo-receiver domain of circadian input kinase (CikA) that resets the circadian clock in Synechococcus elongatus ; _BMRB_accession_number 6438 _BMRB_flat_file_name bmr6438.str _Entry_type original _Submission_date 2004-12-17 _Accession_date 2004-12-20 _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 Gao Tiyu . . 2 Zhang Xiaofan . . 3 Xia Youlin . . 4 Golden Susan S. . 5 LiWang Andy C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 783 "13C chemical shifts" 476 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-08-29 original author . stop_ _Original_release_date 2005-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N Chemical Shift Assignments of the C-Terminal, 133-Residue Pseudo-Receiver Domain of Circadian Input Kinase (CikA) in Synechococcus elongatus ; _Citation_status published _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 Gao Tiyu . . 2 Zhang Xiaofan . . 3 Xia Youlin . . 4 Cho Yoonsang . . 5 Sacchettini James C. . 6 Golden Susan S. . 7 LiWang Andy C. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 259 _Page_last 259 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_CikA_C-terminus _Saveframe_category molecular_system _Mol_system_name 'CikA C-terminus' _Abbreviation_common 'CikA C-terminus' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CikA C-terminus' $CikAPsR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CikAPsR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CikA _Name_variant C-terminus _Abbreviation_common CikAPsR _Molecular_mass 14772 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; GSHMIDNLPAGHILLLEEED EAATVVCEMLTAAGFKVIWL VDGSTALDQLDLLQPIVILM AWPPPDQSCLLLLQHLREHQ ADPHPPLVLFLGEPPVDPLL TAQASAILSKPLDPQLLLTT LQGLCPPNLSEGDRPSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ILE 6 ASP 7 ASN 8 LEU 9 PRO 10 ALA 11 GLY 12 HIS 13 ILE 14 LEU 15 LEU 16 LEU 17 GLU 18 GLU 19 GLU 20 ASP 21 GLU 22 ALA 23 ALA 24 THR 25 VAL 26 VAL 27 CYS 28 GLU 29 MET 30 LEU 31 THR 32 ALA 33 ALA 34 GLY 35 PHE 36 LYS 37 VAL 38 ILE 39 TRP 40 LEU 41 VAL 42 ASP 43 GLY 44 SER 45 THR 46 ALA 47 LEU 48 ASP 49 GLN 50 LEU 51 ASP 52 LEU 53 LEU 54 GLN 55 PRO 56 ILE 57 VAL 58 ILE 59 LEU 60 MET 61 ALA 62 TRP 63 PRO 64 PRO 65 PRO 66 ASP 67 GLN 68 SER 69 CYS 70 LEU 71 LEU 72 LEU 73 LEU 74 GLN 75 HIS 76 LEU 77 ARG 78 GLU 79 HIS 80 GLN 81 ALA 82 ASP 83 PRO 84 HIS 85 PRO 86 PRO 87 LEU 88 VAL 89 LEU 90 PHE 91 LEU 92 GLY 93 GLU 94 PRO 95 PRO 96 VAL 97 ASP 98 PRO 99 LEU 100 LEU 101 THR 102 ALA 103 GLN 104 ALA 105 SER 106 ALA 107 ILE 108 LEU 109 SER 110 LYS 111 PRO 112 LEU 113 ASP 114 PRO 115 GLN 116 LEU 117 LEU 118 LEU 119 THR 120 THR 121 LEU 122 GLN 123 GLY 124 LEU 125 CYS 126 PRO 127 PRO 128 ASN 129 LEU 130 SER 131 GLU 132 GLY 133 ASP 134 ARG 135 PRO 136 SER 137 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-21 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 2J48 "Nmr Structure Of The Pseudo-Receiver Domain Of The Cika Protein" 86.86 119 100.00 100.00 9.35e-75 DBJ BAD79072 "two-component sensor kinase [Synechococcus elongatus PCC 6301]" 97.08 754 100.00 100.00 1.17e-81 GB AAF82192 "circadian input kinase [Synechococcus elongatus PCC 7942]" 97.08 754 100.00 100.00 1.17e-81 GB ABB56676 "GAF sensor hybrid histidine kinase [Synechococcus elongatus PCC 7942]" 97.08 754 100.00 100.00 1.17e-81 GB AJD58780 "ATPase [Synechococcus sp. UTEX 2973]" 97.08 754 100.00 100.00 1.17e-81 REF WP_011243194 "ATPase [Synechococcus elongatus]" 97.08 754 100.00 100.00 1.17e-81 REF YP_171592 "two-component sensor kinase [Synechococcus elongatus PCC 6301]" 97.08 754 100.00 100.00 1.17e-81 REF YP_399663 "GAF sensor hybrid histidine kinase [Synechococcus elongatus PCC 7942]" 97.08 754 100.00 100.00 1.17e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CikAPsR 'Synechococcus elongatus' 32046 Eubacteria . Synechococcus elongatus 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 $CikAPsR 'recombinant technology' 'Escherichia coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_CikAPsR _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CikAPsR 1.3 mM '[U-99% 13C; U-99% 15N]' NaCL 50 mM . Phosphate 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004.126.16.02 loop_ _Task 'NMR data processing' stop_ _Details ; Delaglio, F., S. Grzesiek, Vuister, G.W., Zhu, G., Pfeifer, J. and A. Bax. (1995) J. Biomol. NMR. 6, 277-293. ; save_ save_STAPP _Saveframe_category software _Name STAPP _Version 4.2.6 loop_ _Task 'Spin system creation' 'partial sequence specific assignments' stop_ _Details ; Garrett, D.S., Powers, R., Gronenborn, A.M. and Clore, G.M, (1991) J. Magn. Reson., 95, 214-220. ; save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.6 loop_ _Task 'Spectra visualization' stop_ _Details ; Garrett, D.S., Powers, R., Gronenborn, A.M. and Clore, G.M, (1991) J. Magn. Reson., 95, 214-220. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_CDCA(NCO)CAHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name CDCA(NCO)CAHA _Sample_label . save_ save_HCAN_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCAN _Sample_label . save_ save_HCA(CO)N_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCA(CO)N _Sample_label . save_ save_(HB)CB(CGCD)HD_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label . save_ save_(HB)CB(CGCDCE)HE_7 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label . save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HBHACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label . save_ save_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_4D_13C-13C_edited_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C edited NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CDCA(NCO)CAHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCAN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCA(CO)N _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 pH temperature 298 0.05 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 . . . 1.000000000 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_CikAPsR_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C HSQC' CDCA(NCO)CAHA HCAN HCA(CO)N (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE CBCA(CO)NH CBCANH C(CO)NH H(CCO)NH HBHACONH HCCH-TOCSY '4D 13C-13C edited NOESY' stop_ loop_ _Sample_label $sample_CikAPsR stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CikA C-terminus' _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 . 3 HIS HA H 4.14 0.05 1 2 . 3 HIS HB2 H 3.11 0.05 2 3 . 3 HIS HB3 H 2.85 0.05 2 4 . 3 HIS HD2 H 6.92 0.05 1 5 . 3 HIS CA C 54.73 0.50 1 6 . 3 HIS CB C 31.87 0.50 1 7 . 3 HIS CD2 C 117.53 0.50 1 8 . 3 HIS N N 121.66 0.30 1 9 . 4 MET H H 8.30 0.05 1 10 . 4 MET HA H 4.43 0.05 1 11 . 4 MET HB2 H 1.96 0.05 2 12 . 4 MET HB3 H 1.99 0.05 2 13 . 4 MET HG2 H 2.10 0.05 2 14 . 4 MET HG3 H 2.26 0.05 2 15 . 4 MET HE H 2.11 0.05 1 16 . 4 MET CA C 54.98 0.50 1 17 . 4 MET CB C 32.98 0.50 1 18 . 4 MET CG C 31.50 0.50 1 19 . 4 MET CE C 17.07 0.50 1 20 . 4 MET N N 120.50 0.30 1 21 . 5 ILE H H 8.18 0.05 1 22 . 5 ILE HA H 4.17 0.05 1 23 . 5 ILE HB H 1.85 0.05 1 24 . 5 ILE HG12 H 1.43 0.05 2 25 . 5 ILE HG13 H 1.14 0.05 2 26 . 5 ILE HG2 H 0.88 0.05 1 27 . 5 ILE HD1 H 0.85 0.05 1 28 . 5 ILE CA C 61.27 0.50 1 29 . 5 ILE CB C 38.78 0.50 1 30 . 5 ILE CG1 C 27.23 0.50 1 31 . 5 ILE CG2 C 17.62 0.50 1 32 . 5 ILE CD1 C 13.12 0.50 1 33 . 5 ILE N N 121.72 0.30 1 34 . 6 ASP H H 8.37 0.05 1 35 . 6 ASP HA H 4.58 0.05 1 36 . 6 ASP HB2 H 2.64 0.05 1 37 . 6 ASP HB3 H 2.64 0.05 1 38 . 6 ASP CA C 54.52 0.50 1 39 . 6 ASP CB C 41.30 0.50 1 40 . 6 ASP N N 123.68 0.30 1 41 . 7 ASN H H 8.34 0.05 1 42 . 7 ASN HA H 4.67 0.05 1 43 . 7 ASN HB2 H 2.80 0.05 2 44 . 7 ASN HB3 H 2.73 0.05 2 45 . 7 ASN HD21 H 6.88 0.05 1 46 . 7 ASN HD22 H 7.55 0.05 1 47 . 7 ASN CA C 53.30 0.50 1 48 . 7 ASN CB C 39.02 0.50 1 49 . 7 ASN N N 118.10 0.30 1 50 . 7 ASN ND2 N 112.68 0.30 1 51 . 8 LEU H H 8.12 0.05 1 52 . 8 LEU HA H 4.58 0.05 1 53 . 8 LEU HB2 H 1.61 0.05 2 54 . 8 LEU HB3 H 1.48 0.05 2 55 . 8 LEU HG H 0.86 0.05 1 56 . 8 LEU HD1 H 0.86 0.05 1 57 . 8 LEU HD2 H 0.86 0.05 1 58 . 8 LEU CA C 53.20 0.50 1 59 . 8 LEU CB C 41.79 0.50 1 60 . 8 LEU CG C 26.29 0.50 1 61 . 8 LEU CD1 C 23.47 0.50 1 62 . 8 LEU CD2 C 23.47 0.50 1 63 . 8 LEU N N 123.20 0.30 1 64 . 9 PRO HA H 4.42 0.05 1 65 . 9 PRO HB2 H 2.22 0.05 2 66 . 9 PRO HB3 H 1.84 0.05 2 67 . 9 PRO HG2 H 2.22 0.05 2 68 . 9 PRO HG3 H 2.02 0.05 2 69 . 9 PRO HD2 H 3.77 0.05 2 70 . 9 PRO HD3 H 3.59 0.05 2 71 . 9 PRO CA C 63.01 0.50 1 72 . 9 PRO CB C 32.11 0.50 1 73 . 9 PRO CG C 27.30 0.50 1 74 . 9 PRO CD C 50.46 0.50 1 75 . 9 PRO N N 136.48 0.30 1 76 . 10 ALA H H 8.19 0.05 1 77 . 10 ALA HA H 4.25 0.05 1 78 . 10 ALA HB H 1.11 0.05 1 79 . 10 ALA CA C 52.41 0.50 1 80 . 10 ALA CB C 19.40 0.50 1 81 . 10 ALA N N 123.67 0.30 1 82 . 11 GLY H H 7.96 0.05 1 83 . 11 GLY HA2 H 4.03 0.05 1 84 . 11 GLY HA3 H 4.03 0.05 1 85 . 11 GLY CA C 45.18 0.50 1 86 . 11 GLY N N 105.88 0.30 1 87 . 12 HIS H H 8.82 0.05 1 88 . 12 HIS HA H 5.30 0.05 1 89 . 12 HIS HB2 H 2.98 0.05 2 90 . 12 HIS HB3 H 2.80 0.05 2 91 . 12 HIS HD2 H 7.02 0.05 1 92 . 12 HIS CA C 56.68 0.50 1 93 . 12 HIS CB C 30.81 0.50 1 94 . 12 HIS CD2 C 119.68 0.50 1 95 . 12 HIS N N 118.82 0.30 1 96 . 13 ILE H H 9.07 0.05 1 97 . 13 ILE HA H 4.71 0.05 1 98 . 13 ILE HB H 1.79 0.05 1 99 . 13 ILE HG12 H 1.33 0.05 2 100 . 13 ILE HG13 H 1.14 0.05 2 101 . 13 ILE HG2 H 0.58 0.05 1 102 . 13 ILE HD1 H 0.24 0.05 1 103 . 13 ILE CA C 59.31 0.50 1 104 . 13 ILE CB C 39.83 0.50 1 105 . 13 ILE CG1 C 27.61 0.50 1 106 . 13 ILE CG2 C 16.23 0.50 1 107 . 13 ILE CD1 C 12.78 0.50 1 108 . 13 ILE N N 122.15 0.30 1 109 . 14 LEU H H 8.36 0.05 1 110 . 14 LEU HA H 5.23 0.05 1 111 . 14 LEU HB2 H 1.80 0.05 2 112 . 14 LEU HB3 H 1.30 0.05 2 113 . 14 LEU HG H 1.55 0.05 1 114 . 14 LEU HD1 H 0.89 0.05 1 115 . 14 LEU HD2 H 0.83 0.05 1 116 . 14 LEU CA C 53.43 0.50 1 117 . 14 LEU CB C 44.98 0.50 1 118 . 14 LEU CG C 27.72 0.50 1 119 . 14 LEU CD1 C 24.85 0.50 1 120 . 14 LEU CD2 C 24.85 0.50 1 121 . 14 LEU N N 127.66 0.30 1 122 . 15 LEU H H 9.32 0.05 1 123 . 15 LEU HA H 5.30 0.05 1 124 . 15 LEU HB2 H 1.85 0.05 2 125 . 15 LEU HB3 H 0.95 0.05 2 126 . 15 LEU HG H 0.95 0.05 1 127 . 15 LEU HD2 H 0.78 0.05 1 128 . 15 LEU HD1 H 0.38 0.05 1 129 . 15 LEU CA C 53.49 0.50 1 130 . 15 LEU CB C 45.31 0.50 1 131 . 15 LEU CG C 26.67 0.50 1 132 . 15 LEU CD1 C 26.67 0.50 1 133 . 15 LEU CD2 C 24.32 0.50 1 134 . 15 LEU N N 129.19 0.30 1 135 . 16 LEU H H 9.15 0.05 1 136 . 16 LEU HA H 5.42 0.05 1 137 . 16 LEU HB2 H 1.84 0.05 2 138 . 16 LEU HB3 H 1.47 0.05 2 139 . 16 LEU HG H 1.58 0.05 1 140 . 16 LEU HD2 H 0.81 0.05 1 141 . 16 LEU HD1 H 0.85 0.05 1 142 . 16 LEU CA C 53.62 0.50 1 143 . 16 LEU CB C 43.52 0.50 1 144 . 16 LEU CG C 28.26 0.50 1 145 . 16 LEU CD1 C 26.70 0.50 1 146 . 16 LEU CD2 C 25.66 0.50 1 147 . 16 LEU N N 129.96 0.30 1 148 . 17 GLU H H 7.97 0.05 1 149 . 17 GLU HA H 4.60 0.05 1 150 . 17 GLU HB2 H 2.23 0.05 2 151 . 17 GLU HB3 H 1.50 0.05 2 152 . 17 GLU HG2 H 1.91 0.05 1 153 . 17 GLU HG3 H 1.91 0.05 1 154 . 17 GLU CA C 55.31 0.50 1 155 . 17 GLU CB C 33.30 0.50 1 156 . 17 GLU CG C 37.61 0.50 1 157 . 17 GLU N N 122.51 0.30 1 158 . 18 GLU HA H 4.57 0.05 1 159 . 18 GLU HB2 H 2.07 0.05 1 160 . 18 GLU HB3 H 2.07 0.05 1 161 . 18 GLU HG2 H 2.37 0.05 1 162 . 18 GLU HG3 H 2.37 0.05 1 163 . 18 GLU CA C 55.23 0.50 1 164 . 18 GLU CB C 33.31 0.50 1 165 . 18 GLU CG C 36.26 0.50 1 166 . 18 GLU N N 123.62 0.30 1 167 . 19 GLU HA H 4.07 0.05 1 168 . 19 GLU HB2 H 2.05 0.05 2 169 . 19 GLU HB3 H 1.74 0.05 2 170 . 19 GLU HG2 H 2.47 0.05 2 171 . 19 GLU HG3 H 2.20 0.05 2 172 . 19 GLU CA C 57.75 0.50 1 173 . 19 GLU CB C 30.18 0.50 1 174 . 19 GLU CG C 36.54 0.50 1 175 . 19 GLU N N 118.24 0.30 1 176 . 20 ASP HA H 4.61 0.05 1 177 . 20 ASP HB2 H 2.68 0.05 2 178 . 20 ASP HB3 H 2.61 0.05 2 179 . 20 ASP CA C 54.39 0.50 1 180 . 20 ASP CB C 41.22 0.50 1 181 . 20 ASP N N 117.36 0.30 1 182 . 21 GLU H H 9.10 0.05 1 183 . 21 GLU HA H 3.98 0.05 1 184 . 21 GLU HB2 H 2.10 0.05 1 185 . 21 GLU HB3 H 2.10 0.05 1 186 . 21 GLU HG2 H 2.31 0.05 1 187 . 21 GLU HG3 H 2.31 0.05 1 188 . 21 GLU CA C 60.35 0.50 1 189 . 21 GLU CB C 29.08 0.50 1 190 . 21 GLU CG C 33.82 0.50 1 191 . 21 GLU N N 120.95 0.30 1 192 . 22 ALA H H 7.43 0.05 1 193 . 22 ALA HA H 4.13 0.05 1 194 . 22 ALA HB H 1.35 0.05 1 195 . 22 ALA CA C 54.34 0.50 1 196 . 22 ALA CB C 18.61 0.50 1 197 . 22 ALA N N 120.79 0.30 1 198 . 23 ALA H H 7.88 0.05 1 199 . 23 ALA HA H 3.39 0.05 1 200 . 23 ALA HB H 0.01 0.05 1 201 . 23 ALA CA C 54.99 0.50 1 202 . 23 ALA CB C 17.22 0.50 1 203 . 23 ALA N N 118.24 0.30 1 204 . 24 THR H H 8.07 0.05 1 205 . 24 THR HA H 3.64 0.05 1 206 . 24 THR HB H 4.22 0.05 1 207 . 24 THR HG2 H 1.22 0.05 1 208 . 24 THR CA C 67.07 0.50 1 209 . 24 THR CB C 68.74 0.50 1 210 . 24 THR CG2 C 21.27 0.50 1 211 . 24 THR N N 114.19 0.30 1 212 . 25 VAL H H 7.29 0.05 1 213 . 25 VAL HA H 3.75 0.05 1 214 . 25 VAL HB H 2.14 0.05 1 215 . 25 VAL HG1 H 1.10 0.05 1 216 . 25 VAL HG2 H 0.91 0.05 1 217 . 25 VAL CA C 66.26 0.50 1 218 . 25 VAL CB C 31.89 0.50 1 219 . 25 VAL CG1 C 22.40 0.50 1 220 . 25 VAL CG2 C 20.75 0.50 1 221 . 25 VAL N N 120.96 0.30 1 222 . 26 VAL H H 7.58 0.05 1 223 . 26 VAL HA H 3.29 0.05 1 224 . 26 VAL HB H 1.99 0.05 1 225 . 26 VAL HG1 H 0.85 0.05 1 226 . 26 VAL HG2 H 0.73 0.05 1 227 . 26 VAL CA C 67.10 0.50 1 228 . 26 VAL CB C 31.48 0.50 1 229 . 26 VAL CG1 C 22.96 0.50 1 230 . 26 VAL CG2 C 22.96 0.50 1 231 . 26 VAL N N 118.81 0.30 1 232 . 27 CYS H H 8.60 0.05 1 233 . 27 CYS HA H 3.83 0.05 1 234 . 27 CYS HB2 H 2.94 0.05 1 235 . 27 CYS HB3 H 2.94 0.05 1 236 . 27 CYS CA C 64.95 0.50 1 237 . 27 CYS CB C 26.70 0.50 1 238 . 27 CYS N N 116.81 0.30 1 239 . 28 GLU H H 8.61 0.05 1 240 . 28 GLU HA H 4.03 0.05 1 241 . 28 GLU HB2 H 2.10 0.05 2 242 . 28 GLU HB3 H 1.79 0.05 2 243 . 28 GLU HG2 H 1.97 0.05 2 244 . 28 GLU HG3 H 1.80 0.05 2 245 . 28 GLU CA C 60.11 0.50 1 246 . 28 GLU CB C 29.49 0.50 1 247 . 28 GLU CG C 36.66 0.50 1 248 . 28 GLU N N 120.80 0.30 1 249 . 29 MET H H 8.06 0.05 1 250 . 29 MET HA H 4.34 0.05 1 251 . 29 MET HB2 H 2.22 0.05 2 252 . 29 MET HB3 H 2.04 0.05 2 253 . 29 MET HG2 H 2.71 0.05 2 254 . 29 MET HG3 H 2.57 0.05 2 255 . 29 MET HE H 2.04 0.05 1 256 . 29 MET CA C 58.17 0.50 1 257 . 29 MET CB C 32.00 0.50 1 258 . 29 MET CG C 31.90 0.50 1 259 . 29 MET CE C 17.23 0.50 1 260 . 29 MET N N 118.15 0.30 1 261 . 30 LEU H H 8.43 0.05 1 262 . 30 LEU HA H 4.27 0.05 1 263 . 30 LEU HB2 H 1.94 0.05 2 264 . 30 LEU HB3 H 1.20 0.05 2 265 . 30 LEU HG H 0.55 0.05 1 266 . 30 LEU HD1 H 0.55 0.05 1 267 . 30 LEU HD2 H 0.55 0.05 1 268 . 30 LEU CA C 57.77 0.50 1 269 . 30 LEU CB C 40.40 0.50 1 270 . 30 LEU CG C 26.28 0.50 1 271 . 30 LEU CD1 C 22.50 0.50 1 272 . 30 LEU CD2 C 22.50 0.50 1 273 . 30 LEU N N 116.82 0.30 1 274 . 31 THR H H 8.19 0.05 1 275 . 31 THR HA H 4.73 0.05 1 276 . 31 THR HB H 4.33 0.05 1 277 . 31 THR HG2 H 1.41 0.05 1 278 . 31 THR CA C 66.37 0.50 1 279 . 31 THR CB C 68.68 0.50 1 280 . 31 THR CG2 C 21.19 0.50 1 281 . 31 THR N N 117.30 0.30 1 282 . 32 ALA H H 7.68 0.05 1 283 . 32 ALA HA H 4.22 0.05 1 284 . 32 ALA HB H 1.58 0.05 1 285 . 32 ALA CA C 54.96 0.50 1 286 . 32 ALA CB C 17.80 0.50 1 287 . 32 ALA N N 125.36 0.30 1 288 . 33 ALA H H 7.30 0.05 1 289 . 33 ALA HA H 4.44 0.05 1 290 . 33 ALA HB H 1.67 0.05 1 291 . 33 ALA CA C 52.05 0.50 1 292 . 33 ALA CB C 19.51 0.50 1 293 . 33 ALA N N 117.89 0.30 1 294 . 34 GLY H H 7.69 0.05 1 295 . 34 GLY HA2 H 4.18 0.05 2 296 . 34 GLY HA3 H 3.65 0.05 2 297 . 34 GLY CA C 45.21 0.50 1 298 . 34 GLY N N 104.65 0.30 1 299 . 35 PHE H H 7.96 0.05 1 300 . 35 PHE HA H 4.67 0.05 1 301 . 35 PHE HB2 H 2.88 0.05 2 302 . 35 PHE HB3 H 2.50 0.05 2 303 . 35 PHE HD1 H 7.30 0.05 1 304 . 35 PHE HD2 H 7.30 0.05 1 305 . 35 PHE HE1 H 7.18 0.05 1 306 . 35 PHE HE2 H 7.18 0.05 1 307 . 35 PHE CA C 57.97 0.50 1 308 . 35 PHE CB C 40.25 0.50 1 309 . 35 PHE CD1 C 131.91 0.50 1 310 . 35 PHE CD2 C 131.91 0.50 1 311 . 35 PHE CE1 C 130.67 0.50 1 312 . 35 PHE CE2 C 130.67 0.50 1 313 . 35 PHE N N 118.48 0.30 1 314 . 36 LYS H H 8.59 0.05 1 315 . 36 LYS HA H 4.68 0.05 1 316 . 36 LYS HB2 H 1.72 0.05 2 317 . 36 LYS HB3 H 1.56 0.05 2 318 . 36 LYS HG2 H 1.34 0.05 1 319 . 36 LYS HG3 H 1.34 0.05 1 320 . 36 LYS HD2 H 1.60 0.05 1 321 . 36 LYS HD3 H 1.60 0.05 1 322 . 36 LYS HE2 H 2.92 0.05 1 323 . 36 LYS HE3 H 2.92 0.05 1 324 . 36 LYS CA C 55.23 0.50 1 325 . 36 LYS CB C 33.22 0.50 1 326 . 36 LYS CG C 25.00 0.50 1 327 . 36 LYS CD C 29.05 0.50 1 328 . 36 LYS CE C 42.27 0.50 1 329 . 36 LYS N N 121.97 0.30 1 330 . 37 VAL H H 8.77 0.05 1 331 . 37 VAL HA H 4.86 0.05 1 332 . 37 VAL HB H 2.00 0.05 1 333 . 37 VAL HG1 H 0.84 0.05 1 334 . 37 VAL HG2 H 0.84 0.05 1 335 . 37 VAL CA C 60.97 0.50 1 336 . 37 VAL CB C 33.31 0.50 1 337 . 37 VAL CG1 C 22.73 0.50 1 338 . 37 VAL CG2 C 22.73 0.50 1 339 . 37 VAL N N 125.36 0.30 1 340 . 38 ILE H H 9.12 0.05 1 341 . 38 ILE HA H 4.42 0.05 1 342 . 38 ILE HB H 1.90 0.05 1 343 . 38 ILE HG12 H 1.36 0.05 1 344 . 38 ILE HG13 H 1.36 0.05 1 345 . 38 ILE HG2 H 0.80 0.05 1 346 . 38 ILE HD1 H 0.80 0.05 1 347 . 38 ILE CA C 59.88 0.50 1 348 . 38 ILE CB C 38.71 0.50 1 349 . 38 ILE CG1 C 27.93 0.50 1 350 . 38 ILE CG2 C 17.57 0.50 1 351 . 38 ILE CD1 C 13.07 0.50 1 352 . 38 ILE N N 130.33 0.30 1 353 . 39 TRP H H 8.85 0.05 1 354 . 39 TRP HA H 5.73 0.05 1 355 . 39 TRP HB2 H 3.39 0.05 2 356 . 39 TRP HB3 H 2.74 0.05 2 357 . 39 TRP HD1 H 7.30 0.05 1 358 . 39 TRP HZ2 H 7.13 0.05 1 359 . 39 TRP HH2 H 7.22 0.05 1 360 . 39 TRP HZ3 H 7.06 0.05 1 361 . 39 TRP HE3 H 7.54 0.05 1 362 . 39 TRP CA C 54.21 0.50 1 363 . 39 TRP CB C 30.01 0.50 1 364 . 39 TRP CD1 C 125.19 0.50 1 365 . 39 TRP CZ2 C 114.30 0.50 1 366 . 39 TRP CH2 C 124.47 0.50 1 367 . 39 TRP CZ3 C 121.50 0.50 1 368 . 39 TRP CE3 C 120.51 0.50 1 369 . 39 TRP N N 129.83 0.30 1 370 . 40 LEU H H 9.37 0.05 1 371 . 40 LEU HA H 4.61 0.05 1 372 . 40 LEU HB2 H 1.63 0.05 1 373 . 40 LEU HB3 H 1.63 0.05 1 374 . 40 LEU HG H 1.64 0.05 1 375 . 40 LEU HD1 H 0.83 0.05 1 376 . 40 LEU HD2 H 0.73 0.05 1 377 . 40 LEU CA C 53.21 0.50 1 378 . 40 LEU CB C 44.80 0.50 1 379 . 40 LEU CG C 27.00 0.50 1 380 . 40 LEU CD1 C 25.75 0.50 1 381 . 40 LEU CD2 C 22.76 0.50 1 382 . 40 LEU N N 130.16 0.30 1 383 . 41 VAL H H 8.01 0.05 1 384 . 41 VAL HA H 4.43 0.05 1 385 . 41 VAL HB H 2.26 0.05 1 386 . 41 VAL HG1 H 0.76 0.05 1 387 . 41 VAL HG2 H 0.76 0.05 1 388 . 41 VAL CA C 60.84 0.50 1 389 . 41 VAL CB C 32.43 0.50 1 390 . 41 VAL CG1 C 20.90 0.50 1 391 . 41 VAL CG2 C 18.99 0.50 1 392 . 41 VAL N N 111.72 0.30 1 393 . 42 ASP H H 7.19 0.05 1 394 . 42 ASP HA H 4.69 0.05 1 395 . 42 ASP HB2 H 2.76 0.05 2 396 . 42 ASP HB3 H 2.62 0.05 2 397 . 42 ASP CA C 52.53 0.50 1 398 . 42 ASP CB C 44.00 0.50 1 399 . 42 ASP N N 116.05 0.30 1 400 . 43 GLY H H 10.14 0.05 1 401 . 43 GLY HA2 H 3.82 0.05 2 402 . 43 GLY HA3 H 3.69 0.05 2 403 . 43 GLY CA C 46.98 0.50 1 404 . 43 GLY N N 111.28 0.30 1 405 . 44 SER H H 8.90 0.05 1 406 . 44 SER HA H 4.09 0.05 1 407 . 44 SER HB2 H 3.92 0.05 1 408 . 44 SER HB3 H 3.92 0.05 1 409 . 44 SER CA C 62.56 0.50 1 410 . 44 SER CB C 62.56 0.50 1 411 . 44 SER N N 119.35 0.30 1 412 . 45 THR H H 8.40 0.05 1 413 . 45 THR HB H 4.25 0.05 1 414 . 45 THR HA H 4.25 0.05 1 415 . 45 THR HG2 H 1.23 0.05 1 416 . 45 THR CA C 64.75 0.50 1 417 . 45 THR CB C 68.58 0.50 1 418 . 45 THR CG2 C 22.08 0.50 1 419 . 45 THR N N 117.25 0.30 1 420 . 46 ALA H H 7.35 0.05 1 421 . 46 ALA HA H 3.69 0.05 1 422 . 46 ALA HB H 1.42 0.05 1 423 . 46 ALA CA C 55.64 0.50 1 424 . 46 ALA CB C 19.63 0.50 1 425 . 46 ALA N N 122.19 0.30 1 426 . 47 LEU H H 8.20 0.05 1 427 . 47 LEU HA H 3.79 0.05 1 428 . 47 LEU HB2 H 1.62 0.05 1 429 . 47 LEU HB3 H 1.62 0.05 1 430 . 47 LEU HG H 1.50 0.05 1 431 . 47 LEU HD1 H 0.64 0.05 1 432 . 47 LEU HD2 H 0.64 0.05 1 433 . 47 LEU CA C 58.14 0.50 1 434 . 47 LEU CB C 41.61 0.50 1 435 . 47 LEU CG C 27.45 0.50 1 436 . 47 LEU CD1 C 24.41 0.50 1 437 . 47 LEU CD2 C 24.41 0.50 1 438 . 47 LEU N N 117.02 0.30 1 439 . 48 ASP H H 7.76 0.05 1 440 . 48 ASP HA H 4.39 0.05 1 441 . 48 ASP HB2 H 2.80 0.05 2 442 . 48 ASP HB3 H 2.69 0.05 2 443 . 48 ASP CA C 56.94 0.50 1 444 . 48 ASP CB C 41.02 0.50 1 445 . 48 ASP N N 118.54 0.30 1 446 . 49 GLN H H 7.71 0.05 1 447 . 49 GLN HA H 4.36 0.05 1 448 . 49 GLN HB2 H 2.32 0.05 2 449 . 49 GLN HB3 H 1.80 0.05 2 450 . 49 GLN HG2 H 2.39 0.05 1 451 . 49 GLN HG3 H 2.39 0.05 1 452 . 49 GLN HE21 H 6.41 0.05 1 453 . 49 GLN HE22 H 7.10 0.05 1 454 . 49 GLN CA C 56.59 0.50 1 455 . 49 GLN CB C 29.09 0.50 1 456 . 49 GLN CG C 33.85 0.50 1 457 . 49 GLN N N 115.10 0.30 1 458 . 49 GLN NE2 N 109.50 0.30 1 459 . 50 LEU H H 7.72 0.05 1 460 . 50 LEU HA H 3.74 0.05 1 461 . 50 LEU HB2 H 1.75 0.05 1 462 . 50 LEU HB3 H 1.75 0.05 1 463 . 50 LEU HG H 1.76 0.05 1 464 . 50 LEU HD1 H 0.80 0.05 1 465 . 50 LEU HD2 H 0.77 0.05 1 466 . 50 LEU CA C 59.44 0.50 1 467 . 50 LEU CB C 42.05 0.50 1 468 . 50 LEU CG C 26.45 0.50 1 469 . 50 LEU CD1 C 24.76 0.50 1 470 . 50 LEU CD2 C 24.76 0.50 1 471 . 50 LEU N N 122.28 0.30 1 472 . 51 ASP H H 8.18 0.05 1 473 . 51 ASP HA H 4.45 0.05 1 474 . 51 ASP HB2 H 2.64 0.05 1 475 . 51 ASP HB3 H 2.64 0.05 1 476 . 51 ASP CA C 56.66 0.50 1 477 . 51 ASP CB C 40.63 0.50 1 478 . 51 ASP N N 116.55 0.30 1 479 . 52 LEU H H 7.57 0.05 1 480 . 52 LEU HA H 4.26 0.05 1 481 . 52 LEU HB2 H 1.72 0.05 2 482 . 52 LEU HB3 H 1.60 0.05 2 483 . 52 LEU HG H 1.61 0.05 1 484 . 52 LEU HD1 H 0.91 0.05 1 485 . 52 LEU HD2 H 0.87 0.05 1 486 . 52 LEU CA C 56.76 0.50 1 487 . 52 LEU CB C 42.83 0.50 1 488 . 52 LEU CG C 27.13 0.50 1 489 . 52 LEU CD1 C 24.20 0.50 1 490 . 52 LEU CD2 C 24.20 0.50 1 491 . 52 LEU N N 118.96 0.30 1 492 . 53 LEU H H 8.25 0.05 1 493 . 53 LEU HA H 4.12 0.05 1 494 . 53 LEU HB2 H 1.67 0.05 2 495 . 53 LEU HB3 H 1.11 0.05 2 496 . 53 LEU HG H 0.75 0.05 1 497 . 53 LEU HD1 H 0.58 0.05 1 498 . 53 LEU HD2 H 0.58 0.05 1 499 . 53 LEU CA C 55.95 0.50 1 500 . 53 LEU CB C 44.18 0.50 1 501 . 53 LEU CG C 26.07 0.50 1 502 . 53 LEU CD1 C 22.05 0.50 1 503 . 53 LEU CD2 C 22.05 0.50 1 504 . 53 LEU N N 116.84 0.30 1 505 . 54 GLN H H 8.14 0.05 1 506 . 54 GLN HA H 4.15 0.05 1 507 . 54 GLN HB2 H 2.11 0.05 1 508 . 54 GLN HB3 H 2.11 0.05 1 509 . 54 GLN HG2 H 2.35 0.05 1 510 . 54 GLN HG3 H 2.29 0.05 1 511 . 54 GLN HE21 H 6.81 0.05 1 512 . 54 GLN HE22 H 7.65 0.05 1 513 . 54 GLN CA C 55.85 0.50 1 514 . 54 GLN CB C 27.91 0.50 1 515 . 54 GLN CG C 33.89 0.50 1 516 . 54 GLN N N 112.67 0.30 1 517 . 54 GLN NE2 N 112.46 0.30 1 518 . 55 PRO HA H 4.53 0.05 1 519 . 55 PRO HB2 H 1.94 0.05 2 520 . 55 PRO HB3 H 1.77 0.05 2 521 . 55 PRO HG2 H 1.86 0.05 2 522 . 55 PRO HG3 H 1.70 0.05 2 523 . 55 PRO HD2 H 3.88 0.05 2 524 . 55 PRO HD3 H 3.60 0.05 2 525 . 55 PRO CA C 62.77 0.50 1 526 . 55 PRO CB C 32.45 0.50 1 527 . 55 PRO CG C 27.57 0.50 1 528 . 55 PRO CD C 50.46 0.50 1 529 . 55 PRO N N 132.05 0.30 1 530 . 56 ILE H H 8.75 0.05 1 531 . 56 ILE HA H 4.43 0.05 1 532 . 56 ILE HB H 1.98 0.05 1 533 . 56 ILE HG12 H 1.58 0.05 2 534 . 56 ILE HG13 H 1.30 0.05 2 535 . 56 ILE HG2 H 1.18 0.05 1 536 . 56 ILE HD1 H 1.03 0.05 1 537 . 56 ILE CA C 62.34 0.50 1 538 . 56 ILE CB C 39.26 0.50 1 539 . 56 ILE CG1 C 27.08 0.50 1 540 . 56 ILE CG2 C 18.74 0.50 1 541 . 56 ILE CD1 C 14.26 0.50 1 542 . 56 ILE N N 115.11 0.30 1 543 . 57 VAL H H 7.14 0.05 1 544 . 57 VAL HA H 4.88 0.05 1 545 . 57 VAL HB H 1.72 0.05 1 546 . 57 VAL HG1 H 0.77 0.05 1 547 . 57 VAL HG2 H 0.77 0.05 1 548 . 57 VAL CA C 60.05 0.50 1 549 . 57 VAL CB C 37.49 0.50 1 550 . 57 VAL CG1 C 22.51 0.50 1 551 . 57 VAL CG2 C 22.51 0.50 1 552 . 57 VAL N N 117.96 0.30 1 553 . 58 ILE H H 9.37 0.05 1 554 . 58 ILE HA H 4.80 0.05 1 555 . 58 ILE HB H 1.74 0.05 1 556 . 58 ILE HG12 H 1.50 0.05 2 557 . 58 ILE HG13 H 1.05 0.05 2 558 . 58 ILE HG2 H 0.78 0.05 1 559 . 58 ILE HD1 H 0.81 0.05 1 560 . 58 ILE CA C 59.98 0.50 1 561 . 58 ILE CB C 40.53 0.50 1 562 . 58 ILE CG1 C 28.03 0.50 1 563 . 58 ILE CG2 C 16.47 0.50 1 564 . 58 ILE CD1 C 14.74 0.50 1 565 . 58 ILE N N 126.95 0.30 1 566 . 59 LEU H H 9.36 0.05 1 567 . 59 LEU HA H 4.99 0.05 1 568 . 59 LEU HB2 H 1.93 0.05 2 569 . 59 LEU HB3 H 1.21 0.05 2 570 . 59 LEU HG H 1.51 0.05 1 571 . 59 LEU HD1 H 0.73 0.05 1 572 . 59 LEU HD2 H 0.69 0.05 1 573 . 59 LEU CA C 52.79 0.50 1 574 . 59 LEU CB C 43.31 0.50 1 575 . 59 LEU CG C 27.11 0.50 1 576 . 59 LEU CD1 C 27.11 0.50 1 577 . 59 LEU CD2 C 27.11 0.50 1 578 . 59 LEU N N 127.47 0.30 1 579 . 60 MET H H 9.01 0.05 1 580 . 60 MET HA H 5.27 0.05 1 581 . 60 MET HB2 H 2.27 0.05 2 582 . 60 MET HB3 H 1.88 0.05 2 583 . 60 MET HG2 H 3.56 0.05 2 584 . 60 MET HG3 H 2.76 0.05 2 585 . 60 MET HE H 2.18 0.05 1 586 . 60 MET CA C 53.73 0.50 1 587 . 60 MET CB C 36.76 0.50 1 588 . 60 MET CG C 31.24 0.50 1 589 . 60 MET CE C 16.68 0.50 1 590 . 60 MET N N 124.39 0.30 1 591 . 61 ALA H H 8.57 0.05 1 592 . 61 ALA HA H 4.99 0.05 1 593 . 61 ALA HB H 1.58 0.05 1 594 . 61 ALA CA C 53.19 0.50 1 595 . 61 ALA CB C 19.88 0.50 1 596 . 61 ALA N N 131.72 0.30 1 597 . 62 TRP H H 8.31 0.05 1 598 . 62 TRP HA H 4.39 0.05 1 599 . 62 TRP HB2 H 3.62 0.05 2 600 . 62 TRP HB3 H 2.66 0.05 2 601 . 62 TRP HD1 H 6.74 0.05 1 602 . 62 TRP HZ2 H 7.44 0.05 1 603 . 62 TRP HH2 H 7.01 0.05 1 604 . 62 TRP HZ3 H 6.88 0.05 1 605 . 62 TRP HE3 H 7.37 0.05 1 606 . 62 TRP CA C 55.17 0.50 1 607 . 62 TRP CB C 32.00 0.50 1 608 . 62 TRP CD1 C 126.08 0.50 1 609 . 62 TRP CZ2 C 113.82 0.50 1 610 . 62 TRP CH2 C 124.83 0.50 1 611 . 62 TRP CZ3 C 120.97 0.50 1 612 . 62 TRP CE3 C 121.22 0.50 1 613 . 62 TRP N N 118.92 0.30 1 614 . 63 PRO HA H 4.85 0.05 1 615 . 63 PRO HB2 H 2.01 0.05 2 616 . 63 PRO HB3 H 1.77 0.05 2 617 . 63 PRO HG2 H 1.78 0.05 2 618 . 63 PRO HG3 H 1.66 0.05 2 619 . 63 PRO HD2 H 3.51 0.05 2 620 . 63 PRO HD3 H 3.47 0.05 2 621 . 63 PRO CA C 60.89 0.50 1 622 . 63 PRO CB C 32.50 0.50 1 623 . 63 PRO CG C 25.70 0.50 1 624 . 63 PRO CD C 50.00 0.50 1 625 . 63 PRO N N 142.63 0.30 1 626 . 64 PRO HA H 4.91 0.05 1 627 . 64 PRO HB2 H 2.26 0.05 2 628 . 64 PRO HB3 H 2.10 0.05 2 629 . 64 PRO HG2 H 1.51 0.05 2 630 . 64 PRO HG3 H 1.50 0.05 2 631 . 64 PRO HD2 H 3.64 0.05 1 632 . 64 PRO HD3 H 3.64 0.05 1 633 . 64 PRO CA C 61.95 0.50 1 634 . 64 PRO CB C 31.73 0.50 1 635 . 64 PRO CG C 26.66 0.50 1 636 . 64 PRO CD C 50.05 0.50 1 637 . 64 PRO N N 134.05 0.30 1 638 . 65 PRO HA H 4.25 0.05 1 639 . 65 PRO HB2 H 2.34 0.05 2 640 . 65 PRO HB3 H 2.04 0.05 2 641 . 65 PRO HG2 H 1.83 0.05 1 642 . 65 PRO HG3 H 1.83 0.05 1 643 . 65 PRO HD2 H 3.76 0.05 2 644 . 65 PRO HD3 H 4.10 0.05 2 645 . 65 PRO CA C 64.58 0.50 1 646 . 65 PRO CB C 32.40 0.50 1 647 . 65 PRO CG C 27.54 0.50 1 648 . 65 PRO CD C 50.36 0.50 1 649 . 65 PRO N N 131.49 0.30 1 650 . 66 ASP H H 7.12 0.05 1 651 . 66 ASP HA H 4.76 0.05 1 652 . 66 ASP HB2 H 3.03 0.05 1 653 . 66 ASP HB3 H 3.03 0.05 1 654 . 66 ASP CA C 53.28 0.50 1 655 . 66 ASP CB C 43.41 0.50 1 656 . 66 ASP N N 109.80 0.30 1 657 . 67 GLN H H 8.92 0.05 1 658 . 67 GLN HA H 4.18 0.05 1 659 . 67 GLN HB2 H 2.20 0.05 1 660 . 67 GLN HB3 H 2.20 0.05 1 661 . 67 GLN HG2 H 2.50 0.05 1 662 . 67 GLN HG3 H 2.50 0.05 1 663 . 67 GLN HE21 H 6.80 0.05 1 664 . 67 GLN HE22 H 7.55 0.05 1 665 . 67 GLN CA C 58.09 0.50 1 666 . 67 GLN CB C 28.40 0.50 1 667 . 67 GLN CG C 33.85 0.50 1 668 . 67 GLN N N 117.75 0.30 1 669 . 67 GLN NE2 N 111.92 0.30 1 670 . 68 SER H H 8.65 0.05 1 671 . 68 SER HA H 4.27 0.05 1 672 . 68 SER HB2 H 4.03 0.05 2 673 . 68 SER HB3 H 3.86 0.05 2 674 . 68 SER CB C 61.95 0.50 1 675 . 68 SER CA C 62.90 0.50 1 676 . 68 SER N N 119.44 0.30 1 677 . 69 CYS H H 7.89 0.05 1 678 . 69 CYS HA H 4.17 0.05 1 679 . 69 CYS HB2 H 3.27 0.05 2 680 . 69 CYS HB3 H 3.34 0.05 2 681 . 69 CYS CA C 65.30 0.50 1 682 . 69 CYS CB C 28.38 0.50 1 683 . 69 CYS N N 121.25 0.30 1 684 . 70 LEU H H 7.79 0.05 1 685 . 70 LEU HA H 4.33 0.05 1 686 . 70 LEU HB2 H 2.18 0.05 2 687 . 70 LEU HB3 H 1.80 0.05 2 688 . 70 LEU HG H 1.92 0.05 1 689 . 70 LEU HD2 H 1.18 0.05 1 690 . 70 LEU HD1 H 1.18 0.05 1 691 . 70 LEU CA C 58.19 0.50 1 692 . 70 LEU CB C 40.29 0.50 1 693 . 70 LEU CG C 28.63 0.50 1 694 . 70 LEU CD1 C 25.25 0.50 1 695 . 70 LEU CD2 C 23.81 0.50 1 696 . 70 LEU N N 118.99 0.30 1 697 . 71 LEU H H 7.25 0.05 1 698 . 71 LEU HA H 4.28 0.05 1 699 . 71 LEU HB2 H 2.01 0.05 2 700 . 71 LEU HB3 H 1.71 0.05 2 701 . 71 LEU HG H 1.73 0.05 1 702 . 71 LEU HD1 H 0.95 0.05 1 703 . 71 LEU HD2 H 0.95 0.05 1 704 . 71 LEU CA C 57.59 0.50 1 705 . 71 LEU CB C 40.88 0.50 1 706 . 71 LEU CG C 27.43 0.50 1 707 . 71 LEU CD1 C 24.67 0.50 1 708 . 71 LEU CD2 C 23.09 0.50 1 709 . 71 LEU N N 121.43 0.30 1 710 . 72 LEU H H 7.67 0.05 1 711 . 72 LEU HA H 4.14 0.05 1 712 . 72 LEU HB2 H 2.21 0.05 2 713 . 72 LEU HB3 H 1.59 0.05 2 714 . 72 LEU HG H 1.59 0.05 1 715 . 72 LEU HD1 H 0.86 0.05 1 716 . 72 LEU HD2 H 0.86 0.05 1 717 . 72 LEU CA C 58.59 0.50 1 718 . 72 LEU CB C 41.02 0.50 1 719 . 72 LEU CG C 27.76 0.50 1 720 . 72 LEU CD1 C 26.43 0.50 1 721 . 72 LEU CD2 C 24.55 0.50 1 722 . 72 LEU N N 121.73 0.30 1 723 . 73 LEU H H 7.79 0.05 1 724 . 73 LEU HA H 4.07 0.05 1 725 . 73 LEU HB2 H 2.13 0.05 2 726 . 73 LEU HB3 H 1.88 0.05 2 727 . 73 LEU HG H 1.35 0.05 1 728 . 73 LEU HD1 H 0.96 0.05 1 729 . 73 LEU HD2 H 0.96 0.05 1 730 . 73 LEU CA C 58.66 0.50 1 731 . 73 LEU CB C 40.36 0.50 1 732 . 73 LEU CG C 26.97 0.50 1 733 . 73 LEU CD1 C 21.77 0.50 1 734 . 73 LEU CD2 C 21.77 0.50 1 735 . 73 LEU N N 117.18 0.30 1 736 . 74 GLN H H 8.04 0.05 1 737 . 74 GLN HA H 3.83 0.05 1 738 . 74 GLN HB2 H 2.29 0.05 1 739 . 74 GLN HB3 H 2.29 0.05 1 740 . 74 GLN HG2 H 2.36 0.05 1 741 . 74 GLN HG3 H 2.36 0.05 1 742 . 74 GLN HE21 H 6.74 0.05 1 743 . 74 GLN HE22 H 7.82 0.05 1 744 . 74 GLN CA C 59.79 0.50 1 745 . 74 GLN CB C 28.53 0.50 1 746 . 74 GLN CG C 33.28 0.50 1 747 . 74 GLN N N 120.49 0.30 1 748 . 74 GLN NE2 N 111.64 0.30 1 749 . 75 HIS H H 8.32 0.05 1 750 . 75 HIS HA H 4.33 0.05 1 751 . 75 HIS HB2 H 3.49 0.05 2 752 . 75 HIS HB3 H 3.21 0.05 2 753 . 75 HIS HD2 H 6.45 0.05 1 754 . 75 HIS CA C 60.37 0.50 1 755 . 75 HIS CB C 30.70 0.50 1 756 . 75 HIS CD2 C 118.07 0.50 1 757 . 75 HIS N N 120.45 0.30 1 758 . 76 LEU H H 8.17 0.05 1 759 . 76 LEU HA H 4.04 0.05 1 760 . 76 LEU HB2 H 1.79 0.05 2 761 . 76 LEU HB3 H 1.66 0.05 2 762 . 76 LEU HG H 2.06 0.05 1 763 . 76 LEU HD1 H 0.92 0.05 1 764 . 76 LEU HD2 H 0.83 0.05 1 765 . 76 LEU CA C 57.98 0.50 1 766 . 76 LEU CB C 40.54 0.50 1 767 . 76 LEU CG C 26.51 0.50 1 768 . 76 LEU CD1 C 22.38 0.50 1 769 . 76 LEU CD2 C 22.38 0.50 1 770 . 76 LEU N N 116.94 0.30 1 771 . 77 ARG H H 7.90 0.05 1 772 . 77 ARG HA H 4.14 0.05 1 773 . 77 ARG HB2 H 2.10 0.05 2 774 . 77 ARG HB3 H 1.79 0.05 2 775 . 77 ARG HG2 H 1.35 0.05 1 776 . 77 ARG HG3 H 1.35 0.05 1 777 . 77 ARG HD2 H 3.19 0.05 1 778 . 77 ARG HD3 H 3.19 0.05 1 779 . 77 ARG HE H 7.61 0.05 1 780 . 77 ARG CA C 60.08 0.50 1 781 . 77 ARG CB C 30.36 0.50 1 782 . 77 ARG CG C 29.00 0.50 1 783 . 77 ARG CD C 44.19 0.50 1 784 . 77 ARG N N 118.80 0.30 1 785 . 77 ARG NE N 82.38 0.30 1 786 . 78 GLU H H 8.04 0.05 1 787 . 78 GLU HA H 4.07 0.05 1 788 . 78 GLU HB2 H 2.04 0.05 2 789 . 78 GLU HB3 H 1.89 0.05 2 790 . 78 GLU HG2 H 2.47 0.05 2 791 . 78 GLU HG3 H 2.21 0.05 2 792 . 78 GLU CA C 57.93 0.50 1 793 . 78 GLU CB C 29.61 0.50 1 794 . 78 GLU CG C 36.65 0.50 1 795 . 78 GLU N N 118.16 0.30 1 796 . 79 HIS H H 7.66 0.05 1 797 . 79 HIS HA H 4.60 0.05 1 798 . 79 HIS HB2 H 3.67 0.05 2 799 . 79 HIS HB3 H 2.60 0.05 2 800 . 79 HIS HD2 H 6.83 0.05 1 801 . 79 HIS CA C 56.25 0.50 1 802 . 79 HIS CB C 27.94 0.50 1 803 . 79 HIS CD2 C 120.23 0.50 1 804 . 79 HIS N N 117.42 0.30 1 805 . 80 GLN H H 7.45 0.05 1 806 . 80 GLN HA H 4.22 0.05 1 807 . 80 GLN HB2 H 2.19 0.05 1 808 . 80 GLN HB3 H 2.19 0.05 1 809 . 80 GLN HG2 H 2.48 0.05 1 810 . 80 GLN HG3 H 2.48 0.05 1 811 . 80 GLN HE21 H 6.89 0.05 1 812 . 80 GLN HE22 H 7.50 0.05 1 813 . 80 GLN CA C 57.99 0.50 1 814 . 80 GLN CB C 28.93 0.50 1 815 . 80 GLN CG C 33.95 0.50 1 816 . 80 GLN N N 120.76 0.30 1 817 . 80 GLN NE2 N 111.90 0.30 1 818 . 81 ALA H H 8.17 0.05 1 819 . 81 ALA HA H 4.44 0.05 1 820 . 81 ALA HB H 1.37 0.05 1 821 . 81 ALA CA C 51.88 0.50 1 822 . 81 ALA CB C 18.58 0.50 1 823 . 81 ALA N N 119.76 0.30 1 824 . 82 ASP H H 7.50 0.05 1 825 . 82 ASP HA H 4.67 0.05 1 826 . 82 ASP HB2 H 2.76 0.05 1 827 . 82 ASP HB3 H 2.76 0.05 1 828 . 82 ASP CA C 53.39 0.50 1 829 . 82 ASP CB C 39.69 0.50 1 830 . 82 ASP N N 121.69 0.30 1 831 . 83 PRO HA H 4.20 0.05 1 832 . 83 PRO HB2 H 2.17 0.05 2 833 . 83 PRO HB3 H 1.57 0.05 2 834 . 83 PRO HG2 H 2.01 0.05 1 835 . 83 PRO HG3 H 2.01 0.05 1 836 . 83 PRO HD2 H 3.79 0.05 2 837 . 83 PRO HD3 H 3.63 0.05 2 838 . 83 PRO CA C 64.21 0.50 1 839 . 83 PRO CB C 32.26 0.50 1 840 . 83 PRO CG C 27.67 0.50 1 841 . 83 PRO CD C 50.22 0.50 1 842 . 83 PRO N N 133.37 0.30 1 843 . 84 HIS H H 8.64 0.05 1 844 . 84 HIS HA H 4.65 0.05 1 845 . 84 HIS HB2 H 3.22 0.05 1 846 . 84 HIS HB3 H 3.22 0.05 1 847 . 84 HIS HD2 H 7.20 0.05 1 848 . 84 HIS CA C 54.06 0.50 1 849 . 84 HIS CB C 28.79 0.50 1 850 . 84 HIS CD2 C 121.01 0.50 1 851 . 84 HIS N N 115.59 0.30 1 852 . 85 PRO HA H 4.81 0.05 1 853 . 85 PRO HB2 H 2.32 0.05 2 854 . 85 PRO HB3 H 1.93 0.05 2 855 . 85 PRO HG2 H 2.07 0.05 1 856 . 85 PRO HG3 H 2.07 0.05 1 857 . 85 PRO HD2 H 3.86 0.05 2 858 . 85 PRO HD3 H 3.51 0.05 2 859 . 85 PRO CA C 61.76 0.50 1 860 . 85 PRO CB C 31.25 0.50 1 861 . 85 PRO CG C 27.34 0.50 1 862 . 85 PRO CD C 50.05 0.50 1 863 . 85 PRO N N 140.36 0.30 1 864 . 86 PRO HA H 4.42 0.05 1 865 . 86 PRO HB2 H 2.12 0.05 2 866 . 86 PRO HB3 H 1.52 0.05 2 867 . 86 PRO HG2 H 2.02 0.05 2 868 . 86 PRO HG3 H 1.92 0.05 2 869 . 86 PRO HD2 H 3.97 0.05 2 870 . 86 PRO HD3 H 3.64 0.05 2 871 . 86 PRO CA C 62.32 0.50 1 872 . 86 PRO CB C 31.54 0.50 1 873 . 86 PRO CG C 27.60 0.50 1 874 . 86 PRO CD C 50.18 0.50 1 875 . 86 PRO N N 134.50 0.30 1 876 . 87 LEU H H 7.70 0.05 1 877 . 87 LEU HA H 4.48 0.05 1 878 . 87 LEU HB2 H 1.73 0.05 2 879 . 87 LEU HB3 H 1.40 0.05 2 880 . 87 LEU HG H 1.92 0.05 1 881 . 87 LEU HD1 H 0.94 0.05 1 882 . 87 LEU HD2 H 0.94 0.05 1 883 . 87 LEU CA C 54.49 0.50 1 884 . 87 LEU CB C 43.11 0.50 1 885 . 87 LEU CG C 26.85 0.50 1 886 . 87 LEU CD1 C 22.92 0.50 1 887 . 87 LEU CD2 C 22.92 0.50 1 888 . 87 LEU N N 121.49 0.30 1 889 . 88 VAL H H 8.86 0.05 1 890 . 88 VAL HA H 4.77 0.05 1 891 . 88 VAL HB H 1.76 0.05 1 892 . 88 VAL HG1 H 0.73 0.05 1 893 . 88 VAL HG2 H 0.16 0.05 1 894 . 88 VAL CA C 61.44 0.50 1 895 . 88 VAL CB C 34.07 0.50 1 896 . 88 VAL CG1 C 22.14 0.50 1 897 . 88 VAL CG2 C 20.44 0.50 1 898 . 88 VAL N N 121.70 0.30 1 899 . 89 LEU H H 8.87 0.05 1 900 . 89 LEU HA H 5.05 0.05 1 901 . 89 LEU HB2 H 1.31 0.05 2 902 . 89 LEU HB3 H 1.38 0.05 2 903 . 89 LEU HG H 1.59 0.05 1 904 . 89 LEU HD1 H 0.59 0.05 1 905 . 89 LEU HD2 H 0.63 0.05 1 906 . 89 LEU CA C 54.54 0.50 1 907 . 89 LEU CB C 44.47 0.50 1 908 . 89 LEU CG C 29.58 0.50 1 909 . 89 LEU CD1 C 26.69 0.50 1 910 . 89 LEU CD2 C 24.25 0.50 1 911 . 89 LEU N N 128.21 0.30 1 912 . 90 PHE H H 7.58 0.05 1 913 . 90 PHE HA H 6.09 0.05 1 914 . 90 PHE HB2 H 3.10 0.05 2 915 . 90 PHE HB3 H 2.72 0.05 2 916 . 90 PHE HD1 H 7.15 0.05 1 917 . 90 PHE HD2 H 7.15 0.05 1 918 . 90 PHE HE1 H 7.26 0.05 1 919 . 90 PHE HE2 H 7.26 0.05 1 920 . 90 PHE CA C 55.83 0.50 1 921 . 90 PHE CB C 41.22 0.50 1 922 . 90 PHE CD1 C 130.52 0.50 1 923 . 90 PHE CD2 C 130.52 0.50 1 924 . 90 PHE CE1 C 131.62 0.50 1 925 . 90 PHE CE2 C 131.62 0.50 1 926 . 90 PHE N N 118.03 0.30 1 927 . 91 LEU H H 8.61 0.05 1 928 . 91 LEU HA H 5.34 0.05 1 929 . 91 LEU HB2 H 1.88 0.05 2 930 . 91 LEU HB3 H 1.19 0.05 2 931 . 91 LEU HG H 1.50 0.05 1 932 . 91 LEU HD1 H 0.77 0.05 1 933 . 91 LEU HD2 H 0.77 0.05 1 934 . 91 LEU CA C 52.08 0.50 1 935 . 91 LEU CB C 42.68 0.50 1 936 . 91 LEU CG C 27.12 0.50 1 937 . 91 LEU CD1 C 25.76 0.50 1 938 . 91 LEU CD2 C 23.91 0.50 1 939 . 91 LEU N N 121.27 0.30 1 940 . 92 GLY H H 9.54 0.05 1 941 . 92 GLY HA2 H 5.21 0.05 2 942 . 92 GLY HA3 H 3.55 0.05 2 943 . 92 GLY CA C 45.29 0.50 1 944 . 92 GLY N N 113.48 0.30 1 945 . 93 GLU H H 8.03 0.05 1 946 . 93 GLU HA H 4.55 0.05 1 947 . 93 GLU HB2 H 2.07 0.05 2 948 . 93 GLU HB3 H 1.87 0.05 2 949 . 93 GLU HG2 H 2.37 0.05 1 950 . 93 GLU HG3 H 2.37 0.05 1 951 . 93 GLU CA C 53.61 0.50 1 952 . 93 GLU CB C 30.57 0.50 1 953 . 93 GLU CG C 36.18 0.50 1 954 . 93 GLU N N 123.23 0.30 1 955 . 94 PRO HA H 4.26 0.05 1 956 . 94 PRO HB2 H 2.07 0.05 2 957 . 94 PRO HB3 H 1.71 0.05 2 958 . 94 PRO HG2 H 1.91 0.05 2 959 . 94 PRO HG3 H 2.09 0.05 2 960 . 94 PRO HD2 H 3.85 0.05 2 961 . 94 PRO HD3 H 3.60 0.05 2 962 . 94 PRO CA C 60.40 0.50 1 963 . 94 PRO CB C 30.87 0.50 1 964 . 94 PRO CG C 27.60 0.50 1 965 . 94 PRO CD C 49.59 0.50 1 966 . 94 PRO N N 131.38 0.30 1 967 . 95 PRO HA H 3.95 0.05 1 968 . 95 PRO HB2 H 1.16 0.05 2 969 . 95 PRO HB3 H 1.10 0.05 2 970 . 95 PRO HD2 H 2.94 0.05 2 971 . 95 PRO HD3 H 2.80 0.05 2 972 . 95 PRO CA C 62.36 0.50 1 973 . 95 PRO CB C 31.71 0.50 1 974 . 95 PRO CG C 25.28 0.50 1 975 . 95 PRO CD C 49.94 0.50 1 976 . 95 PRO N N 135.89 0.30 1 977 . 96 VAL H H 7.97 0.05 1 978 . 96 VAL HA H 3.94 0.05 1 979 . 96 VAL HB H 2.17 0.05 1 980 . 96 VAL HG1 H 1.00 0.05 1 981 . 96 VAL HG2 H 0.98 0.05 1 982 . 96 VAL CA C 62.86 0.50 1 983 . 96 VAL CB C 31.95 0.50 1 984 . 96 VAL CG1 C 21.02 0.50 1 985 . 96 VAL CG2 C 21.02 0.50 1 986 . 96 VAL N N 117.24 0.30 1 987 . 97 ASP H H 7.32 0.05 1 988 . 97 ASP HA H 4.83 0.05 1 989 . 97 ASP HB2 H 2.67 0.05 1 990 . 97 ASP HB3 H 2.67 0.05 1 991 . 97 ASP CA C 51.45 0.50 1 992 . 97 ASP CB C 42.37 0.50 1 993 . 97 ASP N N 122.58 0.30 1 994 . 98 PRO HA H 4.43 0.05 1 995 . 98 PRO HB2 H 2.34 0.05 2 996 . 98 PRO HB3 H 1.95 0.05 2 997 . 98 PRO HG2 H 2.04 0.05 1 998 . 98 PRO HG3 H 2.04 0.05 1 999 . 98 PRO HD2 H 3.97 0.05 2 1000 . 98 PRO HD3 H 4.12 0.05 2 1001 . 98 PRO CA C 64.23 0.50 1 1002 . 98 PRO CB C 32.32 0.50 1 1003 . 98 PRO CG C 27.23 0.50 1 1004 . 98 PRO CD C 51.47 0.50 1 1005 . 98 PRO N N 140.87 0.30 1 1006 . 99 LEU H H 8.45 0.05 1 1007 . 99 LEU HA H 4.04 0.05 1 1008 . 99 LEU HB2 H 1.68 0.05 2 1009 . 99 LEU HB3 H 1.38 0.05 2 1010 . 99 LEU HG H 1.57 0.05 1 1011 . 99 LEU HD1 H 0.92 0.05 1 1012 . 99 LEU HD2 H 0.84 0.05 1 1013 . 99 LEU CA C 57.63 0.50 1 1014 . 99 LEU CB C 42.02 0.50 1 1015 . 99 LEU CG C 27.09 0.50 1 1016 . 99 LEU CD1 C 24.05 0.50 1 1017 . 99 LEU CD2 C 24.05 0.50 1 1018 . 99 LEU N N 120.12 0.30 1 1019 . 100 LEU H H 7.25 0.05 1 1020 . 100 LEU HA H 4.49 0.05 1 1021 . 100 LEU HB2 H 1.56 0.05 2 1022 . 100 LEU HB3 H 1.01 0.05 2 1023 . 100 LEU HG H 1.63 0.05 1 1024 . 100 LEU HD1 H 0.83 0.05 1 1025 . 100 LEU HD2 H 0.83 0.05 1 1026 . 100 LEU CA C 56.77 0.50 1 1027 . 100 LEU CB C 41.66 0.50 1 1028 . 100 LEU CG C 28.40 0.50 1 1029 . 100 LEU CD1 C 26.09 0.50 1 1030 . 100 LEU CD2 C 24.56 0.50 1 1031 . 100 LEU N N 117.47 0.30 1 1032 . 101 THR H H 7.82 0.05 1 1033 . 101 THR HB H 4.02 0.05 1 1034 . 101 THR HA H 3.59 0.05 1 1035 . 101 THR HG2 H 1.08 0.05 1 1036 . 101 THR CA C 67.10 0.50 1 1037 . 101 THR CB C 68.03 0.50 1 1038 . 101 THR CG2 C 22.97 0.50 1 1039 . 101 THR N N 113.60 0.30 1 1040 . 102 ALA H H 7.52 0.05 1 1041 . 102 ALA HA H 4.18 0.05 1 1042 . 102 ALA HB H 1.46 0.05 1 1043 . 102 ALA CA C 53.86 0.50 1 1044 . 102 ALA CB C 18.58 0.50 1 1045 . 102 ALA N N 120.04 0.30 1 1046 . 103 GLN H H 7.35 0.05 1 1047 . 103 GLN HA H 4.23 0.05 1 1048 . 103 GLN HB2 H 2.34 0.05 2 1049 . 103 GLN HB3 H 2.11 0.05 2 1050 . 103 GLN HG2 H 2.47 0.05 1 1051 . 103 GLN HG3 H 2.47 0.05 1 1052 . 103 GLN HE21 H 6.69 0.05 1 1053 . 103 GLN HE22 H 7.84 0.05 1 1054 . 103 GLN CA C 56.93 0.50 1 1055 . 103 GLN CB C 30.07 0.50 1 1056 . 103 GLN CG C 34.87 0.50 1 1057 . 103 GLN N N 116.08 0.30 1 1058 . 103 GLN NE2 N 108.00 0.30 1 1059 . 104 ALA H H 7.29 0.05 1 1060 . 104 ALA HA H 4.23 0.05 1 1061 . 104 ALA HB H 1.28 0.05 1 1062 . 104 ALA CA C 51.49 0.50 1 1063 . 104 ALA CB C 19.88 0.50 1 1064 . 104 ALA N N 121.22 0.30 1 1065 . 105 SER H H 9.57 0.05 1 1066 . 105 SER HA H 4.47 0.05 1 1067 . 105 SER HB2 H 3.94 0.05 2 1068 . 105 SER HB3 H 3.51 0.05 2 1069 . 105 SER CA C 61.28 0.50 1 1070 . 105 SER CB C 64.19 0.50 1 1071 . 105 SER N N 118.56 0.30 1 1072 . 106 ALA H H 7.43 0.05 1 1073 . 106 ALA HA H 4.43 0.05 1 1074 . 106 ALA HB H 1.27 0.05 1 1075 . 106 ALA CA C 52.10 0.50 1 1076 . 106 ALA CB C 21.87 0.50 1 1077 . 106 ALA N N 117.65 0.30 1 1078 . 107 ILE H H 8.41 0.05 1 1079 . 107 ILE HA H 4.85 0.05 1 1080 . 107 ILE HB H 1.77 0.05 1 1081 . 107 ILE HG12 H 1.13 0.05 2 1082 . 107 ILE HG13 H 1.68 0.05 2 1083 . 107 ILE HG2 H 0.67 0.05 1 1084 . 107 ILE HD1 H 0.93 0.05 1 1085 . 107 ILE CA C 61.21 0.50 1 1086 . 107 ILE CB C 40.10 0.50 1 1087 . 107 ILE CG1 C 28.69 0.50 1 1088 . 107 ILE CG2 C 17.30 0.50 1 1089 . 107 ILE CD1 C 14.52 0.50 1 1090 . 107 ILE N N 120.02 0.30 1 1091 . 108 LEU H H 9.02 0.05 1 1092 . 108 LEU HA H 4.83 0.05 1 1093 . 108 LEU HB2 H 1.63 0.05 1 1094 . 108 LEU HB3 H 1.63 0.05 1 1095 . 108 LEU HG H 1.57 0.05 1 1096 . 108 LEU HD2 H 0.84 0.05 1 1097 . 108 LEU HD1 H 0.77 0.05 1 1098 . 108 LEU CA C 53.35 0.50 1 1099 . 108 LEU CB C 43.27 0.50 1 1100 . 108 LEU CG C 28.23 0.50 1 1101 . 108 LEU CD1 C 26.05 0.50 1 1102 . 108 LEU CD2 C 24.16 0.50 1 1103 . 108 LEU N N 129.50 0.30 1 1104 . 109 SER H H 8.38 0.05 1 1105 . 109 SER HA H 4.61 0.05 1 1106 . 109 SER HB2 H 3.90 0.05 1 1107 . 109 SER HB3 H 3.90 0.05 1 1108 . 109 SER CA C 58.28 0.50 1 1109 . 109 SER CB C 64.48 0.50 1 1110 . 109 SER N N 117.06 0.30 1 1111 . 110 LYS H H 8.23 0.05 1 1112 . 110 LYS HA H 4.41 0.05 1 1113 . 110 LYS HB2 H 1.82 0.05 2 1114 . 110 LYS HB3 H 1.64 0.05 2 1115 . 110 LYS HG2 H 1.29 0.05 2 1116 . 110 LYS HG3 H 1.25 0.05 2 1117 . 110 LYS HD2 H 1.86 0.05 2 1118 . 110 LYS HD3 H 1.68 0.05 2 1119 . 110 LYS HE2 H 3.22 0.05 1 1120 . 110 LYS HE3 H 3.22 0.05 1 1121 . 110 LYS CA C 53.86 0.50 1 1122 . 110 LYS CB C 34.11 0.50 1 1123 . 110 LYS CG C 27.10 0.50 1 1124 . 110 LYS CD C 26.71 0.50 1 1125 . 110 LYS CE C 43.29 0.50 1 1126 . 110 LYS N N 117.81 0.30 1 1127 . 111 PRO HA H 4.40 0.05 1 1128 . 111 PRO HB2 H 2.39 0.05 2 1129 . 111 PRO HB3 H 2.02 0.05 2 1130 . 111 PRO HG2 H 1.96 0.05 1 1131 . 111 PRO HG3 H 1.96 0.05 1 1132 . 111 PRO HD2 H 3.55 0.05 1 1133 . 111 PRO HD3 H 3.55 0.05 1 1134 . 111 PRO CA C 62.01 0.50 1 1135 . 111 PRO CB C 34.01 0.50 1 1136 . 111 PRO CG C 25.37 0.50 1 1137 . 111 PRO CD C 50.66 0.50 1 1138 . 111 PRO N N 136.90 0.30 1 1139 . 112 LEU H H 9.21 0.05 1 1140 . 112 LEU HA H 4.31 0.05 1 1141 . 112 LEU HB2 H 1.53 0.05 2 1142 . 112 LEU HB3 H 1.25 0.05 2 1143 . 112 LEU HG H 0.84 0.05 1 1144 . 112 LEU HD1 H 0.81 0.05 1 1145 . 112 LEU HD2 H 0.81 0.05 1 1146 . 112 LEU CA C 55.41 0.50 1 1147 . 112 LEU CB C 43.12 0.50 1 1148 . 112 LEU CG C 26.37 0.50 1 1149 . 112 LEU CD1 C 25.32 0.50 1 1150 . 112 LEU CD2 C 25.32 0.50 1 1151 . 112 LEU N N 126.58 0.30 1 1152 . 113 ASP H H 8.64 0.05 1 1153 . 113 ASP HA H 5.08 0.05 1 1154 . 113 ASP HB2 H 2.90 0.05 2 1155 . 113 ASP HB3 H 2.72 0.05 2 1156 . 113 ASP CA C 50.39 0.50 1 1157 . 113 ASP CB C 41.70 0.50 1 1158 . 113 ASP N N 124.96 0.30 1 1159 . 114 PRO HA H 3.95 0.05 1 1160 . 114 PRO HB2 H 2.16 0.05 1 1161 . 114 PRO HB3 H 2.16 0.05 1 1162 . 114 PRO HG2 H 1.97 0.05 1 1163 . 114 PRO HG3 H 1.97 0.05 1 1164 . 114 PRO HD2 H 4.16 0.05 2 1165 . 114 PRO HD3 H 4.01 0.05 2 1166 . 114 PRO CA C 65.26 0.50 1 1167 . 114 PRO CB C 32.37 0.50 1 1168 . 114 PRO CG C 27.56 0.50 1 1169 . 114 PRO CD C 51.17 0.50 1 1170 . 114 PRO N N 138.14 0.30 1 1171 . 115 GLN H H 7.75 0.05 1 1172 . 115 GLN HA H 4.08 0.05 1 1173 . 115 GLN HB2 H 2.15 0.05 1 1174 . 115 GLN HB3 H 2.15 0.05 1 1175 . 115 GLN HG2 H 2.43 0.05 1 1176 . 115 GLN HG3 H 2.43 0.05 1 1177 . 115 GLN HE21 H 6.86 0.05 1 1178 . 115 GLN HE22 H 7.54 0.05 1 1179 . 115 GLN CA C 58.66 0.50 1 1180 . 115 GLN CB C 28.07 0.50 1 1181 . 115 GLN CG C 34.10 0.50 1 1182 . 115 GLN N N 116.11 0.30 1 1183 . 115 GLN NE2 N 112.45 0.30 1 1184 . 116 LEU H H 7.55 0.05 1 1185 . 116 LEU HA H 4.24 0.05 1 1186 . 116 LEU HB2 H 1.93 0.05 2 1187 . 116 LEU HB3 H 1.56 0.05 2 1188 . 116 LEU HG H 1.45 0.05 1 1189 . 116 LEU HD1 H 1.02 0.05 1 1190 . 116 LEU HD2 H 1.02 0.05 1 1191 . 116 LEU CA C 56.91 0.50 1 1192 . 116 LEU CB C 41.55 0.50 1 1193 . 116 LEU CG C 27.28 0.50 1 1194 . 116 LEU CD1 C 25.69 0.50 1 1195 . 116 LEU CD2 C 22.81 0.50 1 1196 . 116 LEU N N 122.45 0.30 1 1197 . 117 LEU H H 8.09 0.05 1 1198 . 117 LEU HA H 3.85 0.05 1 1199 . 117 LEU HB2 H 2.01 0.05 2 1200 . 117 LEU HB3 H 1.41 0.05 2 1201 . 117 LEU HG H 1.59 0.05 1 1202 . 117 LEU HD1 H 0.82 0.05 1 1203 . 117 LEU HD2 H 0.77 0.05 1 1204 . 117 LEU CA C 58.89 0.50 1 1205 . 117 LEU CB C 40.92 0.50 1 1206 . 117 LEU CG C 27.28 0.50 1 1207 . 117 LEU CD1 C 23.32 0.50 1 1208 . 117 LEU CD2 C 23.32 0.50 1 1209 . 117 LEU N N 122.71 0.30 1 1210 . 118 LEU H H 7.83 0.05 1 1211 . 118 LEU HA H 3.89 0.05 1 1212 . 118 LEU HB2 H 1.85 0.05 2 1213 . 118 LEU HB3 H 1.65 0.05 2 1214 . 118 LEU HG H 1.65 0.05 1 1215 . 118 LEU HD1 H 0.94 0.05 1 1216 . 118 LEU HD2 H 0.94 0.05 1 1217 . 118 LEU CA C 58.75 0.50 1 1218 . 118 LEU CB C 41.52 0.50 1 1219 . 118 LEU CG C 27.21 0.50 1 1220 . 118 LEU CD1 C 25.00 0.50 1 1221 . 118 LEU CD2 C 24.06 0.50 1 1222 . 118 LEU N N 118.57 0.30 1 1223 . 119 THR H H 8.60 0.05 1 1224 . 119 THR HA H 4.03 0.05 1 1225 . 119 THR HB H 4.22 0.05 1 1226 . 119 THR HG2 H 1.32 0.05 1 1227 . 119 THR CA C 66.35 0.50 1 1228 . 119 THR CB C 68.88 0.50 1 1229 . 119 THR CG2 C 21.80 0.50 1 1230 . 119 THR N N 113.63 0.30 1 1231 . 120 THR H H 8.30 0.05 1 1232 . 120 THR HA H 3.91 0.05 1 1233 . 120 THR HB H 4.27 0.05 1 1234 . 120 THR HG2 H 1.04 0.05 1 1235 . 120 THR CA C 67.13 0.50 1 1236 . 120 THR CB C 68.36 0.50 1 1237 . 120 THR CG2 C 20.50 0.50 1 1238 . 120 THR N N 119.85 0.30 1 1239 . 121 LEU H H 8.11 0.05 1 1240 . 121 LEU HA H 3.88 0.05 1 1241 . 121 LEU HB2 H 1.75 0.05 2 1242 . 121 LEU HB3 H 1.37 0.05 2 1243 . 121 LEU HG H 1.59 0.05 1 1244 . 121 LEU HD1 H 0.51 0.05 1 1245 . 121 LEU HD2 H 0.53 0.05 1 1246 . 121 LEU CA C 58.23 0.50 1 1247 . 121 LEU CB C 41.39 0.50 1 1248 . 121 LEU CG C 27.33 0.50 1 1249 . 121 LEU CD1 C 26.05 0.50 1 1250 . 121 LEU CD2 C 24.30 0.50 1 1251 . 121 LEU N N 121.84 0.30 1 1252 . 122 GLN H H 8.58 0.05 1 1253 . 122 GLN HA H 4.13 0.05 1 1254 . 122 GLN HB2 H 2.25 0.05 2 1255 . 122 GLN HB3 H 2.05 0.05 2 1256 . 122 GLN HG2 H 2.66 0.05 2 1257 . 122 GLN HG3 H 2.46 0.05 2 1258 . 122 GLN HE21 H 6.83 0.05 1 1259 . 122 GLN HE22 H 7.49 0.05 1 1260 . 122 GLN CA C 58.98 0.50 1 1261 . 122 GLN CB C 28.29 0.50 1 1262 . 122 GLN CG C 34.62 0.50 1 1263 . 122 GLN N N 117.36 0.30 1 1264 . 122 GLN NE2 N 110.44 0.30 1 1265 . 123 GLY H H 7.68 0.05 1 1266 . 123 GLY HA2 H 4.07 0.05 2 1267 . 123 GLY HA3 H 3.89 0.05 2 1268 . 123 GLY CA C 45.97 0.50 1 1269 . 123 GLY N N 104.13 0.30 1 1270 . 124 LEU H H 7.42 0.05 1 1271 . 124 LEU HA H 4.40 0.05 1 1272 . 124 LEU HB2 H 1.80 0.05 2 1273 . 124 LEU HB3 H 1.59 0.05 2 1274 . 124 LEU HG H 1.93 0.05 1 1275 . 124 LEU HD1 H 0.90 0.05 1 1276 . 124 LEU HD2 H 0.76 0.05 1 1277 . 124 LEU CA C 55.72 0.50 1 1278 . 124 LEU CB C 43.98 0.50 1 1279 . 124 LEU CG C 26.63 0.50 1 1280 . 124 LEU CD1 C 22.47 0.50 1 1281 . 124 LEU CD2 C 22.47 0.50 1 1282 . 124 LEU N N 119.28 0.30 1 1283 . 125 CYS H H 7.87 0.05 1 1284 . 125 CYS HA H 4.71 0.05 1 1285 . 125 CYS HB2 H 2.93 0.05 2 1286 . 125 CYS HB3 H 2.87 0.05 2 1287 . 125 CYS CA C 57.08 0.50 1 1288 . 125 CYS CB C 27.74 0.50 1 1289 . 125 CYS N N 117.44 0.30 1 1290 . 126 PRO HA H 4.78 0.05 1 1291 . 126 PRO HB2 H 2.40 0.05 2 1292 . 126 PRO HB3 H 1.98 0.05 2 1293 . 126 PRO HG2 H 2.07 0.05 2 1294 . 126 PRO HG3 H 1.79 0.05 2 1295 . 126 PRO HD2 H 3.63 0.05 1 1296 . 126 PRO HD3 H 3.63 0.05 1 1297 . 126 PRO CA C 61.65 0.50 1 1298 . 126 PRO CB C 30.87 0.50 1 1299 . 126 PRO CG C 27.39 0.50 1 1300 . 126 PRO CD C 50.48 0.50 1 1301 . 126 PRO N N 139.01 0.30 1 1302 . 127 PRO HA H 4.42 0.05 1 1303 . 127 PRO HB2 H 2.22 0.05 2 1304 . 127 PRO HB3 H 1.86 0.05 2 1305 . 127 PRO HG2 H 2.01 0.05 1 1306 . 127 PRO HG3 H 2.01 0.05 1 1307 . 127 PRO HD2 H 3.84 0.05 2 1308 . 127 PRO HD3 H 3.70 0.05 2 1309 . 127 PRO CA C 63.02 0.50 1 1310 . 127 PRO CB C 32.03 0.50 1 1311 . 127 PRO CG C 27.28 0.50 1 1312 . 127 PRO CD C 50.51 0.50 1 1313 . 127 PRO N N 135.27 0.30 1 1314 . 128 ASN H H 8.48 0.05 1 1315 . 128 ASN HA H 4.68 0.05 1 1316 . 128 ASN HB2 H 2.83 0.05 2 1317 . 128 ASN HB3 H 2.75 0.05 2 1318 . 128 ASN HD21 H 6.86 0.05 1 1319 . 128 ASN HD22 H 7.60 0.05 1 1320 . 128 ASN CA C 53.15 0.50 1 1321 . 128 ASN CB C 38.69 0.50 1 1322 . 128 ASN N N 118.46 0.30 1 1323 . 128 ASN ND2 N 112.69 0.30 1 1324 . 129 LEU H H 8.28 0.05 1 1325 . 129 LEU HA H 4.40 0.05 1 1326 . 129 LEU HB2 H 1.63 0.05 1 1327 . 129 LEU HB3 H 1.63 0.05 1 1328 . 129 LEU HG H 1.09 0.05 1 1329 . 129 LEU HD1 H 0.93 0.05 1 1330 . 129 LEU HD2 H 0.87 0.05 1 1331 . 129 LEU CA C 55.27 0.50 1 1332 . 129 LEU CB C 42.37 0.50 1 1333 . 129 LEU CG C 27.08 0.50 1 1334 . 129 LEU CD1 C 25.08 0.50 1 1335 . 129 LEU CD2 C 23.40 0.50 1 1336 . 129 LEU N N 123.24 0.30 1 1337 . 130 SER H H 8.38 0.05 1 1338 . 130 SER HA H 4.46 0.05 1 1339 . 130 SER HB2 H 4.06 0.05 2 1340 . 130 SER HB3 H 3.88 0.05 2 1341 . 130 SER CA C 58.41 0.50 1 1342 . 130 SER CB C 63.93 0.50 1 1343 . 130 SER N N 116.62 0.30 1 1344 . 131 GLU H H 8.45 0.05 1 1345 . 131 GLU HA H 4.29 0.05 1 1346 . 131 GLU HB2 H 2.09 0.05 2 1347 . 131 GLU HB3 H 1.97 0.05 2 1348 . 131 GLU HG2 H 2.28 0.05 1 1349 . 131 GLU HG3 H 2.28 0.05 1 1350 . 131 GLU CA C 57.08 0.50 1 1351 . 131 GLU CB C 30.32 0.50 1 1352 . 131 GLU CG C 36.34 0.50 1 1353 . 131 GLU N N 122.92 0.30 1 1354 . 132 GLY H H 8.36 0.05 1 1355 . 132 GLY HA2 H 3.96 0.05 1 1356 . 132 GLY HA3 H 3.96 0.05 1 1357 . 132 GLY CA C 45.29 0.50 1 1358 . 132 GLY N N 109.28 0.30 1 1359 . 133 ASP H H 8.20 0.05 1 1360 . 133 ASP HA H 4.62 0.05 1 1361 . 133 ASP HB2 H 2.68 0.05 2 1362 . 133 ASP HB3 H 2.60 0.05 2 1363 . 133 ASP CA C 54.34 0.50 1 1364 . 133 ASP CB C 41.34 0.50 1 1365 . 133 ASP N N 120.26 0.30 1 1366 . 134 ARG H H 8.19 0.05 1 1367 . 134 ARG HE H 7.22 0.05 1 1368 . 134 ARG HA H 4.65 0.05 1 1369 . 134 ARG HB2 H 1.86 0.05 2 1370 . 134 ARG HB3 H 1.76 0.05 2 1371 . 134 ARG HG2 H 1.68 0.05 1 1372 . 134 ARG HG3 H 1.68 0.05 1 1373 . 134 ARG HD2 H 3.22 0.05 1 1374 . 134 ARG HD3 H 3.22 0.05 1 1375 . 134 ARG CA C 54.03 0.50 1 1376 . 134 ARG CB C 30.32 0.50 1 1377 . 134 ARG CG C 26.69 0.50 1 1378 . 134 ARG CD C 43.43 0.50 1 1379 . 134 ARG N N 121.91 0.30 1 1380 . 134 ARG NE N 84.59 0.30 1 1381 . 135 PRO HA H 4.51 0.05 1 1382 . 135 PRO HB2 H 2.34 0.05 2 1383 . 135 PRO HB3 H 2.00 0.05 2 1384 . 135 PRO HG2 H 2.00 0.05 1 1385 . 135 PRO HG3 H 2.00 0.05 1 1386 . 135 PRO HD2 H 3.81 0.05 2 1387 . 135 PRO HD3 H 3.65 0.05 2 1388 . 135 PRO CA C 63.21 0.50 1 1389 . 135 PRO CB C 32.23 0.50 1 1390 . 135 PRO CG C 27.37 0.50 1 1391 . 135 PRO CD C 50.71 0.50 1 1392 . 135 PRO N N 137.93 0.30 1 1393 . 136 SER H H 8.53 0.05 1 1394 . 136 SER HA H 4.47 0.05 1 1395 . 136 SER HB2 H 3.94 0.05 2 1396 . 136 SER HB3 H 3.90 0.05 2 1397 . 136 SER CA C 58.45 0.50 1 1398 . 136 SER CB C 64.03 0.50 1 1399 . 136 SER N N 116.83 0.30 1 1400 . 137 SER H H 7.98 0.05 1 1401 . 137 SER HA H 4.28 0.05 1 1402 . 137 SER HB2 H 3.87 0.05 1 1403 . 137 SER HB3 H 3.87 0.05 1 1404 . 137 SER CA C 60.02 0.50 1 1405 . 137 SER CB C 64.88 0.50 1 1406 . 137 SER N N 122.92 0.30 1 stop_ save_