data_6049 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human alpha-Parvalbumin (Minimized Average Structure) ; _BMRB_accession_number 6049 _BMRB_flat_file_name bmr6049.str _Entry_type original _Submission_date 2003-12-15 _Accession_date 2003-12-15 _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 Baig I. . . 2 Bertini I. . . 3 'Del Bianco' C. . . 4 Gupta Y. K. . 5 Lee Y.-M. . . 6 Luchinat C. . . 7 Quattrone A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 515 "13C chemical shifts" 290 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-30 original author . stop_ _Original_release_date 2004-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Paramagnetism-based Refinement Strategy for the Solution Structure of Human alpha-Parvalbumin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15122922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baig I. . . 2 Bertini I. . . 3 'Del Bianco' C. . . 4 Gupta Y. K. . 5 Lee Y.-M. . . 6 Luchinat C. . . 7 Quattrone A. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5562 _Page_last 5573 _Year 2004 _Details . loop_ _Keyword calcium parvalbumin EF-hand NMR lanthanide stop_ save_ ################################## # Molecular system description # ################################## save_system_Parvalbumin_alpha _Saveframe_category molecular_system _Mol_system_name 'Parvalbumin alpha' _Abbreviation_common 'Parvalbumin alpha' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Parvalbumin alpha' $Parvalbumin_alpha 'CALCIUM ION' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Parvalbumin_alpha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Parvalbumin alpha' _Abbreviation_common 'Parvalbumin alpha' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSMTDLLNAEDIKKAVGAFS ATDSFDHKKFFQMVGLKKKS ADDVKKVFHMLDKDKSGFIE EDELGFILKGFSPDARDLSA KETKMLMAAGDKDGDGKIGV DEFSTLVAES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 MET 4 THR 5 ASP 6 LEU 7 LEU 8 ASN 9 ALA 10 GLU 11 ASP 12 ILE 13 LYS 14 LYS 15 ALA 16 VAL 17 GLY 18 ALA 19 PHE 20 SER 21 ALA 22 THR 23 ASP 24 SER 25 PHE 26 ASP 27 HIS 28 LYS 29 LYS 30 PHE 31 PHE 32 GLN 33 MET 34 VAL 35 GLY 36 LEU 37 LYS 38 LYS 39 LYS 40 SER 41 ALA 42 ASP 43 ASP 44 VAL 45 LYS 46 LYS 47 VAL 48 PHE 49 HIS 50 MET 51 LEU 52 ASP 53 LYS 54 ASP 55 LYS 56 SER 57 GLY 58 PHE 59 ILE 60 GLU 61 GLU 62 ASP 63 GLU 64 LEU 65 GLY 66 PHE 67 ILE 68 LEU 69 LYS 70 GLY 71 PHE 72 SER 73 PRO 74 ASP 75 ALA 76 ARG 77 ASP 78 LEU 79 SER 80 ALA 81 LYS 82 GLU 83 THR 84 LYS 85 MET 86 LEU 87 MET 88 ALA 89 ALA 90 GLY 91 ASP 92 LYS 93 ASP 94 GLY 95 ASP 96 GLY 97 LYS 98 ILE 99 GLY 100 VAL 101 ASP 102 GLU 103 PHE 104 SER 105 THR 106 LEU 107 VAL 108 ALA 109 GLU 110 SER 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 1RJV "Solution Structure Of Human Alpha-Parvalbumin Refined With A Paramagnetism-Based Strategy" 100.00 110 100.00 100.00 5.78e-68 PDB 1RK9 "Solution Structure Of Human Alpha-Parvalbumin (Minimized Average Structure)" 100.00 110 100.00 100.00 5.78e-68 DBJ BAG34774 "unnamed protein product [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 EMBL CAA36924 "parvalbumin [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 EMBL CAA44792 "parvalbumin [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 EMBL CAA45134 "parvalbumin [Homo sapiens]" 100.00 108 98.18 98.18 2.13e-64 EMBL CAG30438 "PVALB [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 EMBL CAK54583 "PVALB [synthetic construct]" 100.00 110 100.00 100.00 5.78e-68 GB AAH69300 "Parvalbumin [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 GB AAH96112 "Parvalbumin [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 GB AAH96113 "Parvalbumin [Homo sapiens]" 100.00 110 99.09 99.09 2.60e-67 GB AAH96114 "Parvalbumin [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 GB AAH96115 "Parvalbumin [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 REF NP_002845 "parvalbumin alpha [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 REF XP_002743782 "PREDICTED: parvalbumin alpha isoform X1 [Callithrix jacchus]" 100.00 110 97.27 98.18 9.72e-66 REF XP_003264754 "PREDICTED: parvalbumin alpha [Nomascus leucogenys]" 100.00 110 98.18 99.09 1.44e-66 REF XP_003932956 "PREDICTED: parvalbumin alpha [Saimiri boliviensis boliviensis]" 100.00 110 97.27 98.18 9.72e-66 REF XP_004063462 "PREDICTED: parvalbumin alpha [Gorilla gorilla gorilla]" 100.00 110 99.09 100.00 2.21e-67 SP P20472 "RecName: Full=Parvalbumin alpha [Homo sapiens]" 100.00 110 100.00 100.00 5.78e-68 SP P80050 "RecName: Full=Parvalbumin alpha; AltName: Full=Parvalbumin, muscle [Macaca fuscata fuscata]" 100.00 110 97.27 98.18 1.18e-65 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Parvalbumin_alpha 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 $Parvalbumin_alpha '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 $Parvalbumin_alpha 1.5 mM '[U-15N; U-13C]' $CA 3 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Parvalbumin_alpha 0.6 mM [U-15N] $CA 3 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Parvalbumin_alpha 1.5 mM '[U-15N; U-13C]' $CA 3 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task collection processing stop_ _Details Brunger save_ save_Xeasy _Saveframe_category software _Name Xeasy _Version 1.3 loop_ _Task 'data analysis' stop_ _Details Guntert save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details Rearlman save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . n/a temperature 298 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Parvalbumin alpha' _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 N N 122.512 0.000 . 2 . 1 MET H H 8.256 0.000 . 3 . 1 MET CA C 53.049 0.000 . 4 . 1 MET HA H 4.531 0.000 . 5 . 1 MET CB C 31.444 0.000 . 6 . 1 MET HB2 H 1.989 0.000 . 7 . 1 MET CG C 29.692 0.000 . 8 . 1 MET HG3 H 2.560 0.000 . 9 . 1 MET HG2 H 2.503 0.000 . 10 . 2 SER N N 118.541 0.000 . 11 . 2 SER H H 8.806 0.000 . 12 . 2 SER CA C 54.216 0.000 . 13 . 2 SER HA H 4.760 0.000 . 14 . 2 SER CB C 62.391 0.000 . 15 . 2 SER HB2 H 3.804 0.000 . 16 . 3 MET N N 125.159 0.000 . 17 . 3 MET H H 9.194 0.000 . 18 . 3 MET CA C 54.800 0.000 . 19 . 3 MET HA H 4.359 0.000 . 20 . 3 MET CB C 28.524 0.000 . 21 . 3 MET HB3 H 4.360 0.000 . 22 . 3 MET HB2 H 2.141 0.000 . 23 . 3 MET CG C 29.692 0.000 . 24 . 3 MET HG2 H 2.562 0.000 . 25 . 4 THR N N 105.835 0.000 . 26 . 4 THR H H 7.717 0.000 . 27 . 4 THR HA H 4.673 0.000 . 28 . 4 THR CB C 65.311 0.000 . 29 . 4 THR HB H 4.584 0.000 . 30 . 4 THR HG2 H 1.274 0.000 . 31 . 4 THR CG2 C 19.766 0.000 . 32 . 5 ASP N N 119.335 0.000 . 33 . 5 ASP H H 7.763 0.000 . 34 . 5 ASP CA C 52.465 0.000 . 35 . 5 ASP HA H 4.375 0.000 . 36 . 5 ASP CB C 39.619 0.000 . 37 . 5 ASP HB2 H 2.839 0.000 . 38 . 6 LEU N N 118.541 0.000 . 39 . 6 LEU H H 7.404 0.000 . 40 . 6 LEU CA C 53.049 0.000 . 41 . 6 LEU HA H 4.405 0.000 . 42 . 6 LEU CB C 42.538 0.000 . 43 . 6 LEU HB2 H 1.760 0.000 . 44 . 6 LEU HB3 H 1.349 0.000 . 45 . 6 LEU CG C 23.269 0.000 . 46 . 6 LEU HG H 1.123 0.000 . 47 . 6 LEU HD1 H 0.853 0.000 . 48 . 6 LEU CD1 C 21.517 0.000 . 49 . 7 LEU N N 117.747 0.000 . 50 . 7 LEU H H 7.985 0.000 . 51 . 7 LEU HA H 4.696 0.000 . 52 . 7 LEU CB C 41.370 0.000 . 53 . 7 LEU HB3 H 3.013 0.000 . 54 . 7 LEU HB2 H 1.591 0.000 . 55 . 7 LEU CG C 24.437 0.000 . 56 . 7 LEU HG H 1.175 0.000 . 57 . 7 LEU HD1 H 0.890 0.000 . 58 . 7 LEU CD1 C 20.933 0.000 . 59 . 8 ASN N N 117.482 0.000 . 60 . 8 ASN H H 8.486 0.000 . 61 . 8 ASN CA C 50.129 0.000 . 62 . 8 ASN HA H 4.427 0.000 . 63 . 8 ASN CB C 37.867 0.000 . 64 . 8 ASN HB2 H 2.851 0.000 . 65 . 8 ASN ND2 N 114.041 0.000 . 66 . 8 ASN HD21 H 7.723 0.000 . 67 . 8 ASN HD22 H 7.130 0.000 . 68 . 9 ALA N N 128.865 0.000 . 69 . 9 ALA H H 9.279 0.000 . 70 . 9 ALA CA C 53.049 0.000 . 71 . 9 ALA HA H 3.935 0.000 . 72 . 9 ALA HB H 1.543 0.000 . 73 . 9 ALA CB C 16.262 0.000 . 74 . 10 GLU N N 117.217 0.000 . 75 . 10 GLU H H 8.634 0.000 . 76 . 10 GLU CA C 55.968 0.000 . 77 . 10 GLU HA H 4.071 0.000 . 78 . 10 GLU CB C 26.189 0.000 . 79 . 10 GLU HB2 H 2.046 0.000 . 80 . 10 GLU CG C 33.779 0.000 . 81 . 10 GLU HG2 H 2.309 0.000 . 82 . 11 ASP N N 120.923 0.000 . 83 . 11 ASP H H 7.559 0.000 . 84 . 11 ASP CA C 54.216 0.000 . 85 . 11 ASP HA H 4.434 0.000 . 86 . 11 ASP CB C 36.699 0.000 . 87 . 11 ASP HB2 H 2.905 0.000 . 88 . 11 ASP HB3 H 2.890 0.000 . 89 . 12 ILE N N 119.335 0.000 . 90 . 12 ILE H H 8.079 0.000 . 91 . 12 ILE CA C 63.559 0.000 . 92 . 12 ILE HA H 3.614 0.000 . 93 . 12 ILE CB C 35.531 0.000 . 94 . 12 ILE HB H 1.920 0.000 . 95 . 12 ILE HG2 H 1.147 0.000 . 96 . 12 ILE CG2 C 15.678 0.000 . 97 . 12 ILE CG1 C 26.773 0.000 . 98 . 12 ILE HG12 H 1.918 0.000 . 99 . 12 ILE HG13 H 0.888 0.000 . 100 . 12 ILE HD1 H 0.907 0.000 . 101 . 12 ILE CD1 C 11.591 0.000 . 102 . 13 LYS N N 118.276 0.000 . 103 . 13 LYS H H 7.898 0.000 . 104 . 13 LYS CA C 57.136 0.000 . 105 . 13 LYS HA H 3.941 0.000 . 106 . 13 LYS CB C 29.692 0.000 . 107 . 13 LYS HB2 H 1.870 0.000 . 108 . 13 LYS HB3 H 1.720 0.000 . 109 . 13 LYS CG C 22.101 0.000 . 110 . 13 LYS HG2 H 1.554 0.000 . 111 . 13 LYS HG3 H 1.321 0.000 . 112 . 13 LYS HD2 H 0.964 0.000 . 113 . 13 LYS CE C 39.035 0.000 . 114 . 13 LYS HE2 H 2.961 0.000 . 115 . 14 LYS N N 118.806 0.000 . 116 . 14 LYS H H 7.834 0.000 . 117 . 14 LYS CA C 57.136 0.000 . 118 . 14 LYS HA H 3.964 0.000 . 119 . 14 LYS CB C 29.692 0.000 . 120 . 14 LYS HB2 H 1.887 0.000 . 121 . 14 LYS HB3 H 1.788 0.000 . 122 . 14 LYS CG C 22.101 0.000 . 123 . 14 LYS HG2 H 1.328 0.000 . 124 . 14 LYS HG3 H 1.800 0.000 . 125 . 14 LYS CD C 24.437 0.000 . 126 . 14 LYS HD2 H 1.559 0.000 . 127 . 14 LYS HE2 H 2.959 0.000 . 128 . 15 ALA N N 121.718 0.000 . 129 . 15 ALA H H 8.346 0.000 . 130 . 15 ALA CA C 53.049 0.000 . 131 . 15 ALA HA H 4.237 0.000 . 132 . 15 ALA HB H 1.278 0.000 . 133 . 15 ALA CB C 17.430 0.000 . 134 . 16 VAL N N 112.188 0.000 . 135 . 16 VAL H H 8.814 0.000 . 136 . 16 VAL CA C 63.559 0.000 . 137 . 16 VAL HA H 3.973 0.000 . 138 . 16 VAL CB C 29.108 0.000 . 139 . 16 VAL HB H 2.293 0.000 . 140 . 16 VAL HG1 H 1.060 0.000 . 141 . 16 VAL HG2 H 1.230 0.000 . 142 . 16 VAL CG1 C 19.540 0.000 . 143 . 16 VAL CG2 C 19.600 0.000 . 144 . 17 GLY N N 106.629 0.000 . 145 . 17 GLY H H 7.859 0.000 . 146 . 17 GLY CA C 43.706 0.000 . 147 . 17 GLY HA2 H 3.808 0.000 . 148 . 17 GLY HA3 H 3.892 0.000 . 149 . 18 ALA N N 121.718 0.000 . 150 . 18 ALA H H 7.355 0.000 . 151 . 18 ALA CA C 50.713 0.000 . 152 . 18 ALA HA H 3.976 0.000 . 153 . 18 ALA HB H 0.874 0.000 . 154 . 18 ALA CB C 15.094 0.000 . 155 . 19 PHE N N 115.629 0.000 . 156 . 19 PHE H H 7.301 0.000 . 157 . 19 PHE CA C 53.632 0.000 . 158 . 19 PHE HA H 5.158 0.000 . 159 . 19 PHE CB C 36.115 0.000 . 160 . 19 PHE HB2 H 3.496 0.000 . 161 . 19 PHE HB3 H 2.600 0.000 . 162 . 19 PHE HZ H 6.059 0.000 . 163 . 19 PHE HD1 H 6.716 0.000 . 164 . 19 PHE HE1 H 6.440 0.000 . 165 . 20 SER N N 116.423 0.000 . 166 . 20 SER H H 7.530 0.000 . 167 . 20 SER CA C 58.304 0.000 . 168 . 20 SER HA H 4.164 0.000 . 169 . 20 SER CB C 60.639 0.000 . 170 . 20 SER HB2 H 3.937 0.000 . 171 . 21 ALA N N 122.776 0.000 . 172 . 21 ALA H H 8.232 0.000 . 173 . 21 ALA CA C 48.961 0.000 . 174 . 21 ALA HA H 4.399 0.000 . 175 . 21 ALA HB H 1.371 0.000 . 176 . 21 ALA CB C 16.262 0.000 . 177 . 22 THR N N 119.335 0.000 . 178 . 22 THR H H 8.615 0.000 . 179 . 22 THR CA C 61.807 0.000 . 180 . 22 THR HA H 4.418 0.000 . 181 . 22 THR CB C 65.895 0.000 . 182 . 22 THR HB H 3.969 0.000 . 183 . 22 THR HG2 H 1.325 0.000 . 184 . 22 THR CG2 C 19.182 0.000 . 185 . 23 ASP N N 120.394 0.000 . 186 . 23 ASP H H 8.218 0.000 . 187 . 23 ASP CA C 53.632 0.000 . 188 . 23 ASP HA H 4.429 0.000 . 189 . 23 ASP CB C 34.947 0.000 . 190 . 23 ASP HB2 H 2.891 0.000 . 191 . 24 SER N N 111.658 0.000 . 192 . 24 SER H H 7.668 0.000 . 193 . 24 SER CA C 56.552 0.000 . 194 . 24 SER HA H 4.403 0.000 . 195 . 24 SER CB C 61.807 0.000 . 196 . 24 SER HB2 H 4.234 0.000 . 197 . 25 PHE N N 123.835 0.000 . 198 . 25 PHE H H 9.562 0.000 . 199 . 25 PHE CA C 58.888 0.000 . 200 . 25 PHE HA H 3.574 0.000 . 201 . 25 PHE CB C 36.699 0.000 . 202 . 25 PHE HB2 H 2.657 0.000 . 203 . 25 PHE HZ H 6.071 0.000 . 204 . 25 PHE HD1 H 6.702 0.000 . 205 . 25 PHE HE1 H 6.413 0.000 . 206 . 26 ASP N N 109.805 0.000 . 207 . 26 ASP H H 8.344 0.000 . 208 . 26 ASP CA C 50.129 0.000 . 209 . 26 ASP HA H 4.444 0.000 . 210 . 26 ASP CB C 40.202 0.000 . 211 . 26 ASP HB2 H 2.505 0.000 . 212 . 27 HIS N N 122.247 0.000 . 213 . 27 HIS H H 8.350 0.000 . 214 . 27 HIS CA C 56.552 0.000 . 215 . 27 HIS HA H 4.433 0.000 . 216 . 27 HIS CB C 26.189 0.000 . 217 . 27 HIS HB2 H 1.880 0.000 . 218 . 27 HIS HB3 H 1.586 0.000 . 219 . 28 LYS N N 120.923 0.000 . 220 . 28 LYS H H 6.891 0.000 . 221 . 28 LYS CA C 56.552 0.000 . 222 . 28 LYS HA H 4.012 0.000 . 223 . 28 LYS CB C 28.524 0.000 . 224 . 28 LYS HB2 H 1.620 0.000 . 225 . 28 LYS CG C 22.101 0.000 . 226 . 28 LYS HG2 H 1.139 0.000 . 227 . 28 LYS HG3 H 0.738 0.000 . 228 . 28 LYS CD C 26.773 0.000 . 229 . 28 LYS HD2 H 1.750 0.000 . 230 . 28 LYS CE C 39.035 0.000 . 231 . 28 LYS HE2 H 3.101 0.000 . 232 . 29 LYS N N 117.217 0.000 . 233 . 29 LYS H H 6.974 0.000 . 234 . 29 LYS CA C 54.216 0.000 . 235 . 29 LYS HA H 4.349 0.000 . 236 . 29 LYS CB C 29.108 0.000 . 237 . 29 LYS HB2 H 1.989 0.000 . 238 . 29 LYS HB3 H 1.777 0.000 . 239 . 29 LYS HG2 H 0.938 0.000 . 240 . 29 LYS HD2 H 1.299 0.000 . 241 . 29 LYS HE2 H 2.952 0.000 . 242 . 30 PHE N N 118.276 0.000 . 243 . 30 PHE H H 8.185 0.000 . 244 . 30 PHE CA C 60.055 0.000 . 245 . 30 PHE HA H 4.015 0.000 . 246 . 30 PHE CB C 36.699 0.000 . 247 . 30 PHE HB2 H 2.496 0.000 . 248 . 30 PHE HZ H 5.841 0.000 . 249 . 30 PHE HD1 H 6.757 0.000 . 250 . 30 PHE HE1 H 6.553 0.000 . 251 . 31 PHE N N 116.159 0.000 . 252 . 31 PHE H H 8.661 0.000 . 253 . 31 PHE CA C 55.968 0.000 . 254 . 31 PHE HA H 4.284 0.000 . 255 . 31 PHE CB C 34.363 0.000 . 256 . 31 PHE HB2 H 3.377 0.000 . 257 . 31 PHE HB3 H 2.951 0.000 . 258 . 31 PHE HD1 H 7.353 0.000 . 259 . 31 PHE HE1 H 6.951 0.000 . 260 . 32 GLN N N 118.012 0.000 . 261 . 32 GLN H H 7.807 0.000 . 262 . 32 GLN CA C 57.136 0.000 . 263 . 32 GLN HA H 3.965 0.000 . 264 . 32 GLN CB C 25.021 0.000 . 265 . 32 GLN HB2 H 2.220 0.000 . 266 . 32 GLN CG C 30.860 0.000 . 267 . 32 GLN HG2 H 2.481 0.000 . 268 . 32 GLN NE2 N 111.658 0.000 . 269 . 32 GLN HE21 H 7.775 0.000 . 270 . 32 GLN HE22 H 6.675 0.000 . 271 . 33 MET N N 119.070 0.000 . 272 . 33 MET H H 8.643 0.000 . 273 . 33 MET CA C 57.136 0.000 . 274 . 33 MET HA H 3.913 0.000 . 275 . 33 MET CB C 32.028 0.000 . 276 . 33 MET HB2 H 1.969 0.000 . 277 . 33 MET CG C 30.276 0.000 . 278 . 33 MET HG2 H 2.869 0.000 . 279 . 33 MET HG3 H 2.426 0.000 . 280 . 34 VAL N N 114.570 0.000 . 281 . 34 VAL H H 8.235 0.000 . 282 . 34 VAL CA C 60.055 0.000 . 283 . 34 VAL HA H 3.741 0.000 . 284 . 34 VAL CB C 28.524 0.000 . 285 . 34 VAL HB H 1.326 0.000 . 286 . 34 VAL HG2 H 0.611 0.000 . 287 . 34 VAL HG1 H 0.867 0.000 . 288 . 34 VAL CG1 C 20.350 0.000 . 289 . 34 VAL CG2 C 18.598 0.000 . 290 . 35 GLY N N 104.776 0.000 . 291 . 35 GLY H H 7.153 0.000 . 292 . 35 GLY CA C 43.706 0.000 . 293 . 35 GLY HA2 H 3.905 0.000 . 294 . 35 GLY HA3 H 4.280 0.000 . 295 . 36 LEU N N 119.335 0.000 . 296 . 36 LEU H H 7.284 0.000 . 297 . 36 LEU CA C 55.384 0.000 . 298 . 36 LEU HA H 3.970 0.000 . 299 . 36 LEU CB C 39.619 0.000 . 300 . 36 LEU HB2 H 1.666 0.000 . 301 . 36 LEU CG C 26.189 0.000 . 302 . 36 LEU HG H 1.589 0.000 . 303 . 36 LEU HD2 H 1.432 0.000 . 304 . 36 LEU CD2 C 23.269 0.000 . 305 . 37 LYS N N 115.364 0.000 . 306 . 37 LYS H H 8.052 0.000 . 307 . 37 LYS CA C 54.800 0.000 . 308 . 37 LYS HA H 3.893 0.000 . 309 . 37 LYS CB C 26.773 0.000 . 310 . 37 LYS HB3 H 1.657 0.000 . 311 . 37 LYS HB2 H 1.870 0.000 . 312 . 37 LYS CG C 21.517 0.000 . 313 . 37 LYS HG2 H 1.374 0.000 . 314 . 37 LYS HD2 H 1.670 0.000 . 315 . 37 LYS HE2 H 2.956 0.000 . 316 . 38 LYS N N 114.041 0.000 . 317 . 38 LYS H H 7.015 0.000 . 318 . 38 LYS CA C 53.049 0.000 . 319 . 38 LYS HA H 4.330 0.000 . 320 . 38 LYS CB C 30.276 0.000 . 321 . 38 LYS HB2 H 1.992 0.000 . 322 . 38 LYS HB3 H 1.703 0.000 . 323 . 38 LYS CG C 22.101 0.000 . 324 . 38 LYS HG2 H 1.356 0.000 . 325 . 38 LYS CD C 26.189 0.000 . 326 . 38 LYS HD2 H 1.673 0.000 . 327 . 38 LYS CE C 39.619 0.000 . 328 . 38 LYS HE2 H 2.830 0.000 . 329 . 39 LYS N N 118.012 0.000 . 330 . 39 LYS H H 6.991 0.000 . 331 . 39 LYS CA C 50.129 0.000 . 332 . 39 LYS HA H 3.987 0.000 . 333 . 39 LYS CB C 29.692 0.000 . 334 . 39 LYS HB2 H 2.033 0.000 . 335 . 39 LYS HB3 H 2.164 0.000 . 336 . 39 LYS CG C 21.517 0.000 . 337 . 39 LYS HG2 H 1.744 0.000 . 338 . 39 LYS CD C 24.437 0.000 . 339 . 39 LYS HD2 H 1.136 0.000 . 340 . 39 LYS HE2 H 2.519 0.000 . 341 . 40 SER N N 117.482 0.000 . 342 . 40 SER H H 9.235 0.000 . 343 . 40 SER CA C 54.800 0.000 . 344 . 40 SER HA H 4.350 0.000 . 345 . 40 SER CB C 63.559 0.000 . 346 . 40 SER HB2 H 4.067 0.000 . 347 . 41 ALA N N 123.306 0.000 . 348 . 41 ALA H H 8.826 0.000 . 349 . 41 ALA CA C 52.465 0.000 . 350 . 41 ALA HA H 4.051 0.000 . 351 . 41 ALA HB H 1.425 0.000 . 352 . 41 ALA CB C 15.094 0.000 . 353 . 42 ASP N N 115.894 0.000 . 354 . 42 ASP H H 8.277 0.000 . 355 . 42 ASP CA C 54.800 0.000 . 356 . 42 ASP HA H 4.316 0.000 . 357 . 42 ASP CB C 37.867 0.000 . 358 . 42 ASP HB2 H 2.530 0.000 . 359 . 43 ASP N N 122.247 0.000 . 360 . 43 ASP H H 7.778 0.000 . 361 . 43 ASP CA C 54.800 0.000 . 362 . 43 ASP HA H 4.515 0.000 . 363 . 43 ASP CB C 37.867 0.000 . 364 . 43 ASP HB2 H 2.320 0.000 . 365 . 43 ASP HB3 H 2.980 0.000 . 366 . 44 VAL N N 121.188 0.000 . 367 . 44 VAL H H 8.278 0.000 . 368 . 44 VAL CA C 65.311 0.000 . 369 . 44 VAL HA H 3.430 0.000 . 370 . 44 VAL CB C 28.524 0.000 . 371 . 44 VAL HB H 2.206 0.000 . 372 . 44 VAL HG1 H 0.913 0.000 . 373 . 44 VAL HG2 H 0.919 0.000 . 374 . 44 VAL CG1 C 20.933 0.000 . 375 . 45 LYS N N 118.012 0.000 . 376 . 45 LYS H H 7.700 0.000 . 377 . 45 LYS CA C 56.552 0.000 . 378 . 45 LYS HA H 3.910 0.000 . 379 . 45 LYS CB C 28.524 0.000 . 380 . 45 LYS HB2 H 1.923 0.000 . 381 . 45 LYS HB3 H 1.635 0.000 . 382 . 45 LYS CG C 22.101 0.000 . 383 . 45 LYS HG2 H 1.178 0.000 . 384 . 45 LYS HG3 H 1.320 0.000 . 385 . 45 LYS HD2 H 1.693 0.000 . 386 . 45 LYS HE2 H 2.964 0.000 . 387 . 46 LYS N N 118.276 0.000 . 388 . 46 LYS H H 7.582 0.000 . 389 . 46 LYS CA C 57.720 0.000 . 390 . 46 LYS HA H 4.068 0.000 . 391 . 46 LYS CB C 29.692 0.000 . 392 . 46 LYS HB2 H 2.180 0.000 . 393 . 46 LYS HB3 H 1.828 0.000 . 394 . 46 LYS CG C 22.101 0.000 . 395 . 46 LYS HG2 H 1.650 0.000 . 396 . 46 LYS HG3 H 1.451 0.000 . 397 . 46 LYS CD C 25.605 0.000 . 398 . 46 LYS HD2 H 1.371 0.000 . 399 . 46 LYS CE C 39.619 0.000 . 400 . 46 LYS HE2 H 2.906 0.000 . 401 . 47 VAL N N 120.129 0.000 . 402 . 47 VAL H H 7.748 0.000 . 403 . 47 VAL CA C 64.143 0.000 . 404 . 47 VAL HA H 3.419 0.000 . 405 . 47 VAL CB C 28.524 0.000 . 406 . 47 VAL HB H 2.570 0.000 . 407 . 47 VAL HG1 H 0.927 0.000 . 408 . 47 VAL HG2 H 1.109 0.000 . 409 . 47 VAL CG1 C 20.350 0.000 . 410 . 47 VAL CG2 C 18.598 0.000 . 411 . 48 PHE N N 119.335 0.000 . 412 . 48 PHE H H 8.001 0.000 . 413 . 48 PHE CA C 59.472 0.000 . 414 . 48 PHE HA H 3.942 0.000 . 415 . 48 PHE CB C 34.947 0.000 . 416 . 48 PHE HB2 H 3.165 0.000 . 417 . 48 PHE HZ H 6.160 0.000 . 418 . 48 PHE HD1 H 7.081 0.000 . 419 . 48 PHE HE1 H 6.845 0.000 . 420 . 49 HIS N N 117.217 0.000 . 421 . 49 HIS H H 8.762 0.000 . 422 . 49 HIS HA H 3.504 0.000 . 423 . 49 HIS HB2 H 2.518 0.000 . 424 . 50 MET N N 121.453 0.000 . 425 . 50 MET H H 8.200 0.000 . 426 . 50 MET HA H 3.922 0.000 . 427 . 50 MET HB2 H 1.899 0.000 . 428 . 50 MET HB3 H 1.496 0.000 . 429 . 50 MET HG2 H 1.000 0.000 . 430 . 51 LEU N N 118.012 0.000 . 431 . 51 LEU H H 7.260 0.000 . 432 . 51 LEU CA C 52.465 0.000 . 433 . 51 LEU HA H 3.889 0.000 . 434 . 51 LEU CB C 39.035 0.000 . 435 . 51 LEU HB2 H 1.387 0.000 . 436 . 51 LEU HB3 H 1.037 0.000 . 437 . 51 LEU CG C 23.269 0.000 . 438 . 51 LEU HG H 1.642 0.000 . 439 . 51 LEU CD1 C 19.182 0.000 . 440 . 51 LEU HD1 H 0.669 0.000 . 441 . 52 ASP N N 118.012 0.000 . 442 . 52 ASP H H 6.921 0.000 . 443 . 52 ASP CA C 48.961 0.000 . 444 . 52 ASP HA H 4.328 0.000 . 445 . 52 ASP CB C 35.531 0.000 . 446 . 52 ASP HB2 H 2.499 0.000 . 447 . 53 LYS N N 125.424 0.000 . 448 . 53 LYS H H 7.027 0.000 . 449 . 53 LYS CA C 56.552 0.000 . 450 . 53 LYS HA H 3.759 0.000 . 451 . 53 LYS CB C 29.108 0.000 . 452 . 53 LYS HB2 H 1.840 0.000 . 453 . 53 LYS HB3 H 1.636 0.000 . 454 . 53 LYS CG C 22.101 0.000 . 455 . 53 LYS HG2 H 1.460 0.000 . 456 . 53 LYS HG3 H 1.332 0.000 . 457 . 53 LYS CD C 26.189 0.000 . 458 . 53 LYS HD2 H 1.680 0.000 . 459 . 53 LYS HD3 H 1.630 0.000 . 460 . 53 LYS HE2 H 2.553 0.000 . 461 . 54 ASP N N 114.306 0.000 . 462 . 54 ASP H H 8.268 0.000 . 463 . 54 ASP CA C 50.129 0.000 . 464 . 54 ASP HA H 4.520 0.000 . 465 . 54 ASP CB C 36.699 0.000 . 466 . 54 ASP HB2 H 3.020 0.000 . 467 . 54 ASP HB3 H 2.659 0.000 . 468 . 55 LYS N N 115.100 0.000 . 469 . 55 LYS H H 7.764 0.000 . 470 . 55 LYS CA C 54.216 0.000 . 471 . 55 LYS HA H 3.841 0.000 . 472 . 55 LYS CB C 25.605 0.000 . 473 . 55 LYS HB2 H 1.928 0.000 . 474 . 55 LYS CG C 22.101 0.000 . 475 . 55 LYS HG2 H 1.312 0.000 . 476 . 55 LYS CD C 28.524 0.000 . 477 . 55 LYS HD2 H 1.662 0.000 . 478 . 55 LYS CE C 39.035 0.000 . 479 . 55 LYS HE2 H 3.020 0.000 . 480 . 56 SER N N 115.629 0.000 . 481 . 56 SER H H 8.722 0.000 . 482 . 56 SER CA C 56.552 0.000 . 483 . 56 SER HA H 4.273 0.000 . 484 . 56 SER CB C 61.807 0.000 . 485 . 56 SER HB2 H 4.112 0.000 . 486 . 57 GLY N N 114.306 0.000 . 487 . 57 GLY H H 10.530 0.000 . 488 . 57 GLY CA C 41.954 0.000 . 489 . 57 GLY HA2 H 3.344 0.000 . 490 . 57 GLY HA3 H 4.100 0.000 . 491 . 58 PHE N N 113.776 0.000 . 492 . 58 PHE H H 7.979 0.000 . 493 . 58 PHE CA C 53.049 0.000 . 494 . 58 PHE HA H 5.175 0.000 . 495 . 58 PHE CB C 41.370 0.000 . 496 . 58 PHE HB2 H 2.812 0.000 . 497 . 58 PHE HB3 H 2.466 0.000 . 498 . 58 PHE HD1 H 6.947 0.000 . 499 . 59 ILE N N 126.218 0.000 . 500 . 59 ILE H H 9.984 0.000 . 501 . 59 ILE CA C 57.720 0.000 . 502 . 59 ILE HA H 4.847 0.000 . 503 . 59 ILE CB C 34.947 0.000 . 504 . 59 ILE HB H 1.729 0.000 . 505 . 59 ILE HG2 H 0.767 0.000 . 506 . 59 ILE CG2 C 15.678 0.000 . 507 . 59 ILE CG1 C 23.853 0.000 . 508 . 59 ILE HG12 H 1.048 0.000 . 509 . 59 ILE HD1 H 0.244 0.000 . 510 . 59 ILE CD1 C 11.591 0.000 . 511 . 60 GLU N N 126.218 0.000 . 512 . 60 GLU H H 7.507 0.000 . 513 . 60 GLU CA C 54.800 0.000 . 514 . 60 GLU HA H 4.386 0.000 . 515 . 60 GLU CB C 26.773 0.000 . 516 . 60 GLU HB2 H 1.861 0.000 . 517 . 60 GLU CG C 29.692 0.000 . 518 . 60 GLU HG2 H 2.503 0.000 . 519 . 61 GLU N N 121.453 0.000 . 520 . 61 GLU H H 9.303 0.000 . 521 . 61 GLU CA C 58.304 0.000 . 522 . 61 GLU HA H 3.506 0.000 . 523 . 61 GLU CB C 27.356 0.000 . 524 . 61 GLU HB2 H 1.991 0.000 . 525 . 61 GLU CG C 33.779 0.000 . 526 . 61 GLU HG2 H 1.833 0.000 . 527 . 61 GLU HG3 H 2.166 0.000 . 528 . 62 ASP N N 115.094 0.000 . 529 . 62 ASP H H 8.570 0.000 . 530 . 62 ASP CA C 53.632 0.000 . 531 . 62 ASP HA H 4.099 0.000 . 532 . 62 ASP CB C 36.115 0.000 . 533 . 62 ASP HB2 H 2.620 0.000 . 534 . 62 ASP HB3 H 2.570 0.000 . 535 . 63 GLU N N 119.335 0.000 . 536 . 63 GLU H H 7.366 0.000 . 537 . 63 GLU CA C 54.800 0.000 . 538 . 63 GLU HA H 4.023 0.000 . 539 . 63 GLU CB C 28.524 0.000 . 540 . 63 GLU HB2 H 2.563 0.000 . 541 . 63 GLU HB3 H 1.947 0.000 . 542 . 63 GLU CG C 33.779 0.000 . 543 . 63 GLU HG2 H 2.210 0.000 . 544 . 64 LEU N N 121.718 0.000 . 545 . 64 LEU H H 8.173 0.000 . 546 . 64 LEU CA C 54.216 0.000 . 547 . 64 LEU HA H 3.838 0.000 . 548 . 64 LEU CB C 39.035 0.000 . 549 . 64 LEU HB2 H 1.770 0.000 . 550 . 64 LEU CG C 22.101 0.000 . 551 . 64 LEU HG H 1.446 0.000 . 552 . 64 LEU HD1 H 0.801 0.000 . 553 . 64 LEU HD2 H 1.054 0.000 . 554 . 64 LEU CD1 C 25.605 0.000 . 555 . 65 GLY N N 102.923 0.000 . 556 . 65 GLY H H 7.601 0.000 . 557 . 65 GLY CA C 43.706 0.000 . 558 . 65 GLY HA2 H 3.793 0.000 . 559 . 65 GLY HA3 H 3.741 0.000 . 560 . 66 PHE N N 117.217 0.000 . 561 . 66 PHE H H 7.040 0.000 . 562 . 66 PHE CA C 53.049 0.000 . 563 . 66 PHE HA H 5.024 0.000 . 564 . 66 PHE CB C 36.115 0.000 . 565 . 66 PHE HB2 H 3.568 0.000 . 566 . 66 PHE HD1 H 6.848 0.000 . 567 . 67 ILE N N 120.659 0.000 . 568 . 67 ILE H H 7.655 0.000 . 569 . 67 ILE CA C 63.559 0.000 . 570 . 67 ILE HA H 4.010 0.000 . 571 . 67 ILE CB C 34.947 0.000 . 572 . 67 ILE HB H 2.120 0.000 . 573 . 67 ILE CG2 C 13.927 0.000 . 574 . 67 ILE CG1 C 26.773 0.000 . 575 . 67 ILE HG2 H 0.636 0.000 . 576 . 67 ILE HG12 H 1.829 0.000 . 577 . 67 ILE HD1 H 1.167 0.000 . 578 . 67 ILE CD1 C 10.423 0.000 . 579 . 68 LEU N N 118.806 0.000 . 580 . 68 LEU H H 8.292 0.000 . 581 . 68 LEU CA C 55.968 0.000 . 582 . 68 LEU HA H 3.980 0.000 . 583 . 68 LEU CB C 38.451 0.000 . 584 . 68 LEU HB2 H 1.099 0.000 . 585 . 68 LEU HB3 H 1.913 0.000 . 586 . 68 LEU CG C 22.685 0.000 . 587 . 68 LEU HG H 0.690 0.000 . 588 . 68 LEU HD1 H 0.018 0.000 . 589 . 68 LEU CD1 C 20.350 0.000 . 590 . 69 LYS N N 118.276 0.000 . 591 . 69 LYS H H 7.314 0.000 . 592 . 69 LYS CA C 54.216 0.000 . 593 . 69 LYS HA H 3.860 0.000 . 594 . 69 LYS CB C 38.451 0.000 . 595 . 69 LYS HB2 H 1.919 0.000 . 596 . 69 LYS CG C 23.269 0.000 . 597 . 69 LYS HG2 H 1.744 0.000 . 598 . 69 LYS HD2 H 1.327 0.000 . 599 . 70 GLY N N 105.570 0.000 . 600 . 70 GLY H H 7.872 0.000 . 601 . 70 GLY CA C 43.706 0.000 . 602 . 70 GLY HA2 H 3.235 0.000 . 603 . 70 GLY HA3 H 3.303 0.000 . 604 . 71 PHE N N 116.953 0.000 . 605 . 71 PHE H H 7.601 0.000 . 606 . 71 PHE CA C 57.136 0.000 . 607 . 71 PHE HA H 4.299 0.000 . 608 . 71 PHE CB C 36.699 0.000 . 609 . 71 PHE HB2 H 3.278 0.000 . 610 . 71 PHE HB3 H 3.017 0.000 . 611 . 71 PHE HD1 H 7.667 0.000 . 612 . 72 SER N N 112.717 0.000 . 613 . 72 SER H H 8.227 0.000 . 614 . 72 SER CA C 62.391 0.000 . 615 . 72 SER HA H 4.941 0.000 . 616 . 72 SER CB C 52.465 0.000 . 617 . 72 SER HB2 H 3.790 0.000 . 618 . 73 PRO CA C 62.391 0.000 . 619 . 73 PRO HA H 4.669 0.000 . 620 . 73 PRO CB C 29.692 0.000 . 621 . 73 PRO HB3 H 2.021 0.000 . 622 . 73 PRO HB2 H 2.292 0.000 . 623 . 73 PRO CG C 24.437 0.000 . 624 . 73 PRO HG2 H 2.048 0.000 . 625 . 73 PRO HD3 H 3.745 0.000 . 626 . 73 PRO HD2 H 3.910 0.000 . 627 . 74 ASP N N 115.100 0.000 . 628 . 74 ASP H H 7.928 0.000 . 629 . 74 ASP CA C 50.129 0.000 . 630 . 74 ASP HA H 4.546 0.000 . 631 . 74 ASP CB C 37.867 0.000 . 632 . 74 ASP HB2 H 2.603 0.000 . 633 . 75 ALA N N 123.041 0.000 . 634 . 75 ALA H H 7.819 0.000 . 635 . 75 ALA CA C 48.961 0.000 . 636 . 75 ALA HA H 4.193 0.000 . 637 . 75 ALA HB H 1.355 0.000 . 638 . 75 ALA CB C 19.182 0.000 . 639 . 76 ARG N N 115.629 0.000 . 640 . 76 ARG H H 7.979 0.000 . 641 . 76 ARG CA C 51.881 0.000 . 642 . 76 ARG HA H 4.335 0.000 . 643 . 76 ARG CB C 27.940 0.000 . 644 . 76 ARG HB3 H 1.768 0.000 . 645 . 76 ARG HB2 H 1.951 0.000 . 646 . 76 ARG CG C 23.853 0.000 . 647 . 76 ARG HG2 H 1.454 0.000 . 648 . 76 ARG HG3 H 1.129 0.000 . 649 . 76 ARG CD C 40.786 0.000 . 650 . 76 ARG HD2 H 0.577 0.000 . 651 . 77 ASP N N 117.747 0.000 . 652 . 77 ASP H H 8.164 0.000 . 653 . 77 ASP CA C 51.881 0.000 . 654 . 77 ASP HA H 4.567 0.000 . 655 . 77 ASP CB C 37.867 0.000 . 656 . 77 ASP HB2 H 2.595 0.000 . 657 . 77 ASP HB3 H 2.306 0.000 . 658 . 78 LEU N N 120.923 0.000 . 659 . 78 LEU H H 8.422 0.000 . 660 . 78 LEU CA C 51.881 0.000 . 661 . 78 LEU HA H 4.299 0.000 . 662 . 78 LEU CB C 39.035 0.000 . 663 . 78 LEU HB2 H 1.808 0.000 . 664 . 78 LEU HB3 H 1.487 0.000 . 665 . 78 LEU CG C 23.269 0.000 . 666 . 78 LEU HG H 0.307 0.000 . 667 . 78 LEU HD1 H 0.021 0.000 . 668 . 78 LEU CD1 C 18.598 0.000 . 669 . 79 SER N N 119.335 0.000 . 670 . 79 SER H H 10.160 0.000 . 671 . 79 SER CA C 54.216 0.000 . 672 . 79 SER HA H 4.468 0.000 . 673 . 79 SER CB C 63.559 0.000 . 674 . 79 SER HB2 H 4.040 0.000 . 675 . 80 ALA N N 125.424 0.000 . 676 . 80 ALA H H 9.051 0.000 . 677 . 80 ALA CA C 53.049 0.000 . 678 . 80 ALA HA H 4.120 0.000 . 679 . 80 ALA HB H 1.430 0.000 . 680 . 80 ALA CB C 15.094 0.000 . 681 . 81 LYS N N 118.541 0.000 . 682 . 81 LYS H H 8.333 0.000 . 683 . 81 LYS CA C 56.552 0.000 . 684 . 81 LYS HA H 3.949 0.000 . 685 . 81 LYS CB C 29.692 0.000 . 686 . 81 LYS HB2 H 1.862 0.000 . 687 . 81 LYS HB3 H 1.687 0.000 . 688 . 81 LYS CG C 21.517 0.000 . 689 . 81 LYS HG2 H 1.439 0.000 . 690 . 81 LYS HG3 H 1.570 0.000 . 691 . 81 LYS CD C 25.605 0.000 . 692 . 81 LYS HD2 H 1.620 0.000 . 693 . 81 LYS HE2 H 2.961 0.000 . 694 . 82 GLU H H 7.992 0.000 . 695 . 82 GLU CA C 55.968 0.000 . 696 . 82 GLU HA H 3.980 0.000 . 697 . 82 GLU CB C 29.108 0.000 . 698 . 82 GLU HB2 H 2.678 0.000 . 699 . 82 GLU CG C 35.531 0.000 . 700 . 82 GLU HG2 H 2.498 0.000 . 701 . 83 THR N N 118.806 0.000 . 702 . 84 LYS N N 121.718 0.000 . 703 . 84 LYS H H 8.174 0.000 . 704 . 84 LYS HA H 3.483 0.000 . 705 . 84 LYS HB2 H 2.508 0.000 . 706 . 84 LYS HG2 H 2.187 0.000 . 707 . 84 LYS HG3 H 1.754 0.000 . 708 . 84 LYS HD2 H 0.801 0.000 . 709 . 85 MET N N 118.541 0.000 . 710 . 85 MET H H 8.011 0.000 . 711 . 85 MET CA C 55.968 0.000 . 712 . 85 MET HA H 4.179 0.000 . 713 . 85 MET CB C 27.356 0.000 . 714 . 85 MET HB2 H 2.192 0.000 . 715 . 85 MET HG2 H 2.748 0.000 . 716 . 86 LEU N N 122.512 0.000 . 717 . 86 LEU H H 7.926 0.000 . 718 . 86 LEU CA C 54.800 0.000 . 719 . 86 LEU HA H 4.092 0.000 . 720 . 86 LEU CB C 39.035 0.000 . 721 . 86 LEU HB2 H 1.855 0.000 . 722 . 86 LEU HB3 H 1.578 0.000 . 723 . 86 LEU CG C 23.853 0.000 . 724 . 86 LEU HG H 0.810 0.000 . 725 . 86 LEU HD1 H 0.832 0.000 . 726 . 86 LEU CD1 C 21.517 0.000 . 727 . 87 MET N N 119.335 0.000 . 728 . 87 MET H H 8.597 0.000 . 729 . 87 MET CA C 54.216 0.000 . 730 . 87 MET HA H 4.197 0.000 . 731 . 87 MET CB C 27.356 0.000 . 732 . 87 MET HB2 H 2.093 0.000 . 733 . 87 MET CG C 33.779 0.000 . 734 . 87 MET HG2 H 2.484 0.000 . 735 . 88 ALA N N 119.070 0.000 . 736 . 88 ALA H H 7.967 0.000 . 737 . 88 ALA CA C 51.881 0.000 . 738 . 88 ALA HA H 4.131 0.000 . 739 . 88 ALA HB H 1.409 0.000 . 740 . 88 ALA CB C 15.094 0.000 . 741 . 89 ALA N N 117.482 0.000 . 742 . 89 ALA H H 7.473 0.000 . 743 . 89 ALA CA C 50.713 0.000 . 744 . 89 ALA HA H 4.148 0.000 . 745 . 89 ALA HB H 1.372 0.000 . 746 . 89 ALA CB C 16.262 0.000 . 747 . 90 GLY N N 101.599 0.000 . 748 . 90 GLY H H 8.160 0.000 . 749 . 90 GLY CA C 43.122 0.000 . 750 . 90 GLY HA3 H 4.119 0.000 . 751 . 90 GLY HA2 H 3.237 0.000 . 752 . 91 ASP N N 120.659 0.000 . 753 . 91 ASP H H 8.728 0.000 . 754 . 91 ASP CA C 51.881 0.000 . 755 . 91 ASP HA H 4.705 0.000 . 756 . 91 ASP CB C 36.699 0.000 . 757 . 91 ASP HB2 H 2.832 0.000 . 758 . 91 ASP HB3 H 2.363 0.000 . 759 . 92 LYS N N 127.012 0.000 . 760 . 92 LYS H H 8.273 0.000 . 761 . 92 LYS CA C 55.968 0.000 . 762 . 92 LYS HA H 4.182 0.000 . 763 . 92 LYS CB C 29.692 0.000 . 764 . 92 LYS HB2 H 1.910 0.000 . 765 . 92 LYS HB3 H 1.460 0.000 . 766 . 92 LYS CG C 21.517 0.000 . 767 . 92 LYS HG2 H 1.400 0.000 . 768 . 92 LYS CD C 26.189 0.000 . 769 . 92 LYS HD2 H 1.635 0.000 . 770 . 92 LYS HE2 H 2.719 0.000 . 771 . 93 ASP N N 115.629 0.000 . 772 . 93 ASP H H 8.417 0.000 . 773 . 93 ASP CA C 49.545 0.000 . 774 . 93 ASP HA H 4.624 0.000 . 775 . 93 ASP CB C 37.283 0.000 . 776 . 93 ASP HB2 H 3.035 0.000 . 777 . 94 GLY N N 108.482 0.000 . 778 . 94 GLY H H 7.546 0.000 . 779 . 94 GLY CA C 43.706 0.000 . 780 . 94 GLY HA2 H 3.757 0.000 . 781 . 94 GLY HA3 H 3.848 0.000 . 782 . 95 ASP N N 120.659 0.000 . 783 . 95 ASP H H 8.340 0.000 . 784 . 95 ASP CA C 49.545 0.000 . 785 . 95 ASP HA H 4.436 0.000 . 786 . 95 ASP CB C 37.283 0.000 . 787 . 95 ASP HB2 H 2.811 0.000 . 788 . 95 ASP HB3 H 2.399 0.000 . 789 . 96 GLY N N 112.188 0.000 . 790 . 96 GLY H H 10.124 0.000 . 791 . 96 GLY CA C 43.122 0.000 . 792 . 96 GLY HA2 H 3.461 0.000 . 793 . 96 GLY HA3 H 3.941 0.000 . 794 . 97 LYS N N 115.894 0.000 . 795 . 97 LYS H H 7.791 0.000 . 796 . 97 LYS CA C 51.881 0.000 . 797 . 97 LYS HA H 4.703 0.000 . 798 . 97 LYS CB C 39.035 0.000 . 799 . 97 LYS HB2 H 1.612 0.000 . 800 . 97 LYS HB3 H 1.471 0.000 . 801 . 97 LYS CG C 20.350 0.000 . 802 . 97 LYS HG3 H 0.870 0.000 . 803 . 97 LYS HG2 H 1.000 0.000 . 804 . 97 LYS CD C 26.773 0.000 . 805 . 97 LYS HD2 H 0.832 0.000 . 806 . 97 LYS HD3 H 1.016 0.000 . 807 . 97 LYS CE C 33.779 0.000 . 808 . 97 LYS HE2 H 1.919 0.000 . 809 . 98 ILE N N 123.306 0.000 . 810 . 98 ILE H H 8.703 0.000 . 811 . 98 ILE CA C 57.136 0.000 . 812 . 98 ILE HA H 5.095 0.000 . 813 . 98 ILE CB C 37.283 0.000 . 814 . 98 ILE HB H 2.045 0.000 . 815 . 98 ILE HG2 H 1.183 0.000 . 816 . 98 ILE CG2 C 15.094 0.000 . 817 . 98 ILE CG1 C 25.605 0.000 . 818 . 98 ILE HG13 H 0.944 0.000 . 819 . 98 ILE HG12 H 1.683 0.000 . 820 . 98 ILE HD1 H 0.817 0.000 . 821 . 98 ILE CD1 C 10.423 0.000 . 822 . 99 GLY N N 116.953 0.000 . 823 . 99 GLY H H 9.778 0.000 . 824 . 99 GLY CA C 41.954 0.000 . 825 . 99 GLY HA2 H 4.042 0.000 . 826 . 99 GLY HA3 H 4.731 0.000 . 827 . 100 VAL N N 120.923 0.000 . 828 . 100 VAL H H 8.290 0.000 . 829 . 100 VAL CA C 62.975 0.000 . 830 . 100 VAL HA H 2.150 0.000 . 831 . 100 VAL CB C 27.940 0.000 . 832 . 100 VAL HB H 1.156 0.000 . 833 . 100 VAL HG1 H 0.360 0.000 . 834 . 100 VAL HG2 H 0.590 0.000 . 835 . 100 VAL CG1 C 19.182 0.000 . 836 . 100 VAL CG2 C 16.262 0.000 . 837 . 101 ASP N N 121.718 0.000 . 838 . 101 ASP H H 7.998 0.000 . 839 . 101 ASP CA C 53.632 0.000 . 840 . 101 ASP HA H 4.411 0.000 . 841 . 101 ASP CB C 37.283 0.000 . 842 . 101 ASP HB2 H 2.669 0.000 . 843 . 101 ASP HB3 H 2.713 0.000 . 844 . 102 GLU N N 121.982 0.000 . 845 . 102 GLU H H 7.682 0.000 . 846 . 102 GLU CA C 55.384 0.000 . 847 . 102 GLU HA H 4.056 0.000 . 848 . 102 GLU CB C 27.356 0.000 . 849 . 102 GLU HB2 H 2.580 0.000 . 850 . 102 GLU CG C 33.779 0.000 . 851 . 102 GLU HG2 H 2.330 0.000 . 852 . 103 PHE N N 122.247 0.000 . 853 . 103 PHE H H 8.903 0.000 . 854 . 103 PHE CA C 59.472 0.000 . 855 . 103 PHE HA H 3.976 0.000 . 856 . 103 PHE CB C 37.867 0.000 . 857 . 103 PHE HB2 H 3.098 0.000 . 858 . 103 PHE HD1 H 6.156 0.000 . 859 . 103 PHE HE1 H 6.833 0.000 . 860 . 104 SER N N 114.041 0.000 . 861 . 104 SER H H 8.210 0.000 . 862 . 104 SER CA C 59.472 0.000 . 863 . 104 SER HA H 3.837 0.000 . 864 . 104 SER CB C 60.639 0.000 . 865 . 104 SER HB2 H 4.420 0.000 . 866 . 105 THR N N 119.865 0.000 . 867 . 105 THR H H 8.098 0.000 . 868 . 105 THR CA C 63.559 0.000 . 869 . 105 THR HA H 3.892 0.000 . 870 . 105 THR CB C 65.895 0.000 . 871 . 105 THR HB H 4.118 0.000 . 872 . 105 THR HG2 H 1.182 0.000 . 873 . 105 THR CG2 C 19.182 0.000 . 874 . 106 LEU N N 122.247 0.000 . 875 . 106 LEU H H 7.865 0.000 . 876 . 106 LEU CA C 54.216 0.000 . 877 . 106 LEU HA H 3.872 0.000 . 878 . 106 LEU CB C 39.619 0.000 . 879 . 106 LEU HB2 H 1.662 0.000 . 880 . 106 LEU CG C 23.853 0.000 . 881 . 106 LEU HG H 1.499 0.000 . 882 . 106 LEU HD1 H 0.587 0.000 . 883 . 106 LEU CD1 C 21.517 0.000 . 884 . 107 VAL N N 117.217 0.000 . 885 . 107 VAL H H 7.424 0.000 . 886 . 107 VAL CA C 63.559 0.000 . 887 . 107 VAL HA H 3.004 0.000 . 888 . 107 VAL CB C 28.524 0.000 . 889 . 107 VAL HB H 1.632 0.000 . 890 . 107 VAL HG2 H 0.418 0.000 . 891 . 107 VAL HG1 H -0.415 0.000 . 892 . 107 VAL CG1 C 19.182 0.000 . 893 . 107 VAL CG2 C 19.182 0.000 . 894 . 108 ALA N N 121.188 0.000 . 895 . 108 ALA H H 7.893 0.000 . 896 . 108 ALA CA C 53.049 0.000 . 897 . 108 ALA HA H 4.091 0.000 . 898 . 108 ALA HB H 1.459 0.000 . 899 . 108 ALA CB C 16.262 0.000 . 900 . 109 GLU N N 115.629 0.000 . 901 . 109 GLU H H 7.940 0.000 . 902 . 109 GLU CA C 54.216 0.000 . 903 . 109 GLU HA H 3.930 0.000 . 904 . 109 GLU CB C 26.773 0.000 . 905 . 109 GLU HB2 H 2.256 0.000 . 906 . 109 GLU HB3 H 2.070 0.000 . 907 . 109 GLU CG C 33.779 0.000 . 908 . 109 GLU HG2 H 2.510 0.000 . 909 . 109 GLU HG3 H 2.310 0.000 . 910 . 110 SER N N 122.776 0.000 . 911 . 110 SER H H 7.619 0.000 . 912 . 110 SER CA C 58.888 0.000 . 913 . 110 SER HA H 4.164 0.000 . 914 . 110 SER CB C 61.807 0.000 . 915 . 110 SER HB2 H 4.144 0.000 . stop_ save_