data_4961 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C assignments of the N-terminal domain of Yersinia outer protein H in its apo form and in complex with a phosphotyrosine peptide representing the putative binding site on host protein target p130Cas ; _BMRB_accession_number 4961 _BMRB_flat_file_name bmr4961.str _Entry_type original _Submission_date 2001-02-22 _Accession_date 2001-02-22 _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 Khandelwal Purnima . . 2 Keliikuli Kai . . 3 Smith Craig L. . 4 Saper Mark A. . 5 Zuiderweg Erik R.P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 479 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-04-01 update author 'Original release.' 2001-09-27 update BMRB 'Update publication information.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C assignments of the N-terminal domain of Yersinia outer protein H in its apo form and in complex with a phosphotyrosine peptide ; _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 Khandelwal Purnima . . 2 Keliikuli Kai . . 3 Smith Craig L. . 4 Saper Mark A. . 5 Zuiderweg Erik R.P. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 21 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 70 _Year 2001 _Details . loop_ _Keyword 'chemical shift index' 'heteronuclear NMR' p130Cas 'peptide complex' 'sequential assignments' YopH stop_ save_ ################################## # Molecular system description # ################################## save_system_YopH _Saveframe_category molecular_system _Mol_system_name 'YopH complex' _Abbreviation_common YopH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YopH subunit 1' $YopH 'phosphotyrosine peptide' $phosphotyrosine_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'defeats the non-specific immune response of host organisms' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YopH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Yersinia outer protein H' _Abbreviation_common YopH _Molecular_mass 15000 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MNLSLSDLHRQVSRLVQQES GDCTGKLRGNVAANKETTFQ GLTIASGARESEKVFAQTVL SHVANVVLTQEDTAKLLQST VKHNLNNYDLRSVGNGNSVL VSLRSDQMTLQDAKVLLEAA LRQESGARGSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LEU 4 SER 5 LEU 6 SER 7 ASP 8 LEU 9 HIS 10 ARG 11 GLN 12 VAL 13 SER 14 ARG 15 LEU 16 VAL 17 GLN 18 GLN 19 GLU 20 SER 21 GLY 22 ASP 23 CYS 24 THR 25 GLY 26 LYS 27 LEU 28 ARG 29 GLY 30 ASN 31 VAL 32 ALA 33 ALA 34 ASN 35 LYS 36 GLU 37 THR 38 THR 39 PHE 40 GLN 41 GLY 42 LEU 43 THR 44 ILE 45 ALA 46 SER 47 GLY 48 ALA 49 ARG 50 GLU 51 SER 52 GLU 53 LYS 54 VAL 55 PHE 56 ALA 57 GLN 58 THR 59 VAL 60 LEU 61 SER 62 HIS 63 VAL 64 ALA 65 ASN 66 VAL 67 VAL 68 LEU 69 THR 70 GLN 71 GLU 72 ASP 73 THR 74 ALA 75 LYS 76 LEU 77 LEU 78 GLN 79 SER 80 THR 81 VAL 82 LYS 83 HIS 84 ASN 85 LEU 86 ASN 87 ASN 88 TYR 89 ASP 90 LEU 91 ARG 92 SER 93 VAL 94 GLY 95 ASN 96 GLY 97 ASN 98 SER 99 VAL 100 LEU 101 VAL 102 SER 103 LEU 104 ARG 105 SER 106 ASP 107 GLN 108 MET 109 THR 110 LEU 111 GLN 112 ASP 113 ALA 114 LYS 115 VAL 116 LEU 117 LEU 118 GLU 119 ALA 120 ALA 121 LEU 122 ARG 123 GLN 124 GLU 125 SER 126 GLY 127 ALA 128 ARG 129 GLY 130 SER 131 HIS 132 HIS 133 HIS 134 HIS 135 HIS 136 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1HUF "Crystal Structure Of The N-Terminal Domain Of The Tyrosine Phosphatase Yoph From Yersinia Pestis" 99.26 140 99.26 99.26 1.12e-69 PDB 1K46 "Crystal Structure Of The Type Iii Secretory Domain Of Yersinia Yoph Reveals A Domain-Swapped Dimer" 100.00 136 100.00 100.00 2.00e-71 PDB 1M0V "Nmr Structure Of The Type Iii Secretory Domain Of Yersinia Yoph Complexed With The Skap-Hom Phospho-Peptide N-Acetyl- Depyddpf-" 100.00 136 100.00 100.00 2.00e-71 stop_ save_ save_phosphotyrosine_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DEpYDDPF _Abbreviation_common DEpYDDPF _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence DEXDDPF loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLU 3 PTR 4 ASP 5 ASP 6 PRO 7 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 11:19:43 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YopH 'Yersinia pestis' 632 Bacteria . Yersinia pestis 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 $YopH 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $YopH . mM 0.6 0.9 '[U-13C; U-15N]' $phosphotyrosine_peptide . mM 0.6 0.9 . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version . _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CA)HA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)HA _Sample_label $sample_1 save_ save_(H)CCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CCH TOCSY' _Sample_label $sample_1 save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label $sample_1 save_ save_13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label $sample_1 save_ save_15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)HA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'YopH subunit 1' _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 . 2 ASN CA C 52.825 0.059 1 2 . 2 ASN HA H 4.886 0.005 1 3 . 2 ASN CB C 39.382 0.017 1 4 . 2 ASN HB2 H 2.790 0.005 2 5 . 2 ASN HB3 H 2.718 0.005 2 6 . 2 ASN C C 173.853 0.000 1 7 . 3 LEU N N 124.523 0.038 1 8 . 3 LEU H H 8.537 0.013 1 9 . 3 LEU CA C 54.579 0.036 1 10 . 3 LEU HA H 4.610 0.020 1 11 . 3 LEU CB C 43.435 0.012 1 12 . 3 LEU HB2 H 1.752 0.004 2 13 . 3 LEU HB3 H 1.511 0.004 2 14 . 3 LEU CG C 26.926 0.000 1 15 . 3 LEU HG H 1.877 0.004 1 16 . 3 LEU CD1 C 26.521 0.000 2 17 . 3 LEU CD2 C 23.581 0.000 2 18 . 3 LEU HD1 H 0.972 0.000 1 19 . 3 LEU HD2 H 0.972 0.000 1 20 . 3 LEU C C 177.301 0.000 1 21 . 4 SER N N 121.636 0.162 1 22 . 4 SER H H 9.351 0.013 1 23 . 4 SER CA C 56.995 0.052 1 24 . 4 SER HA H 4.428 0.025 1 25 . 4 SER CB C 65.003 0.000 1 26 . 4 SER C C 173.215 0.000 1 27 . 5 LEU N N 123.087 0.179 1 28 . 5 LEU H H 8.937 0.011 1 29 . 5 LEU CA C 58.668 0.048 1 30 . 5 LEU HA H 3.452 0.013 1 31 . 5 LEU CB C 40.678 0.032 1 32 . 5 LEU HB2 H 1.779 0.004 2 33 . 5 LEU HB3 H 1.421 0.004 2 34 . 5 LEU CG C 27.433 0.000 1 35 . 5 LEU HG H 1.261 0.004 1 36 . 5 LEU HD1 H 0.785 0.000 2 37 . 5 LEU HD2 H 0.660 0.000 2 38 . 5 LEU CD1 C 25.507 0.000 2 39 . 5 LEU CD2 C 23.581 0.000 2 40 . 5 LEU C C 177.407 0.000 1 41 . 6 SER N N 111.981 0.167 1 42 . 6 SER H H 8.499 0.012 1 43 . 6 SER CA C 62.051 0.046 1 44 . 6 SER HA H 4.059 0.009 1 45 . 6 SER CB C 62.051 0.000 1 46 . 6 SER HB2 H 4.060 0.000 2 47 . 6 SER HB3 H 3.812 0.000 2 48 . 6 SER C C 176.960 0.000 1 49 . 7 ASP N N 124.174 0.120 1 50 . 7 ASP H H 8.120 0.005 1 51 . 7 ASP CA C 57.633 0.040 1 52 . 7 ASP HA H 4.613 0.010 1 53 . 7 ASP CB C 40.785 0.075 1 54 . 7 ASP HB2 H 2.873 0.005 2 55 . 7 ASP HB3 H 2.683 0.010 2 56 . 7 ASP C C 177.748 0.000 1 57 . 8 LEU N N 123.574 0.210 1 58 . 8 LEU H H 8.993 0.013 1 59 . 8 LEU CA C 58.358 0.048 1 60 . 8 LEU HA H 4.014 0.014 1 61 . 8 LEU CB C 41.404 0.117 1 62 . 8 LEU HB2 H 1.832 0.004 2 63 . 8 LEU HB3 H 1.502 0.004 2 64 . 8 LEU CG C 26.926 0.000 1 65 . 8 LEU HG H 1.573 0.004 1 66 . 8 LEU CD1 C 24.291 0.000 2 67 . 8 LEU HD1 H 0.830 0.000 1 68 . 8 LEU HD2 H 0.830 0.000 1 69 . 8 LEU C C 177.897 0.000 1 70 . 9 HIS N N 117.757 0.157 1 71 . 9 HIS H H 8.584 0.015 1 72 . 9 HIS CA C 61.358 0.043 1 73 . 9 HIS HA H 3.906 0.024 1 74 . 9 HIS CB C 30.848 0.031 1 75 . 9 HIS HB2 H 3.254 0.021 2 76 . 9 HIS HB3 H 2.922 0.004 2 77 . 9 HIS C C 177.152 0.000 1 78 . 10 ARG N N 124.410 0.120 1 79 . 10 ARG H H 8.769 0.015 1 80 . 10 ARG CA C 60.295 0.057 1 81 . 10 ARG HA H 3.909 0.008 1 82 . 10 ARG CB C 30.274 0.098 1 83 . 10 ARG HB2 H 2.222 0.000 2 84 . 10 ARG HB3 H 2.126 0.000 2 85 . 10 ARG CG C 28.244 0.000 1 86 . 10 ARG CD C 43.346 0.000 1 87 . 10 ARG C C 179.024 0.000 1 88 . 11 GLN N N 120.136 0.071 1 89 . 11 GLN H H 8.381 0.016 1 90 . 11 GLN CA C 61.381 0.045 1 91 . 11 GLN HA H 3.902 0.021 1 92 . 11 GLN CB C 27.729 0.000 1 93 . 11 GLN CG C 34.730 0.000 1 94 . 11 GLN C C 177.556 0.000 1 95 . 12 VAL N N 118.981 0.164 1 96 . 12 VAL H H 8.457 0.013 1 97 . 12 VAL CA C 67.232 0.043 1 98 . 12 VAL HA H 3.433 0.013 1 99 . 12 VAL CB C 32.148 0.049 1 100 . 12 VAL HB H 2.103 0.004 1 101 . 12 VAL HG1 H 1.246 0.004 2 102 . 12 VAL HG2 H 1.005 0.004 2 103 . 12 VAL CG1 C 24.189 0.000 2 104 . 12 VAL CG2 C 22.365 0.000 2 105 . 12 VAL C C 176.811 0.000 1 106 . 13 SER N N 114.391 0.162 1 107 . 13 SER H H 8.651 0.014 1 108 . 13 SER CA C 62.872 0.053 1 109 . 13 SER HA H 4.120 0.521 1 110 . 13 SER C C 175.556 0.000 1 111 . 14 ARG N N 123.829 0.178 1 112 . 14 ARG H H 7.746 0.015 1 113 . 14 ARG CA C 57.678 0.105 1 114 . 14 ARG HA H 4.202 0.074 1 115 . 14 ARG CB C 29.322 0.000 1 116 . 14 ARG C C 176.960 0.000 1 117 . 15 LEU N N 120.003 0.192 1 118 . 15 LEU H H 7.626 0.012 1 119 . 15 LEU CA C 57.845 0.085 1 120 . 15 LEU HA H 4.010 0.013 1 121 . 15 LEU CB C 42.625 0.113 1 122 . 15 LEU CG C 26.723 0.000 1 123 . 15 LEU HG H 1.663 0.004 1 124 . 15 LEU CD1 C 22.973 0.000 2 125 . 15 LEU HD1 H 1.401 0.000 1 126 . 15 LEU HD2 H 1.401 0.000 1 127 . 15 LEU C C 177.686 0.000 1 128 . 16 VAL N N 120.178 0.156 1 129 . 16 VAL H H 8.270 0.014 1 130 . 16 VAL CA C 66.385 0.124 1 131 . 16 VAL HA H 3.420 0.006 1 132 . 16 VAL CB C 31.096 0.000 1 133 . 16 VAL HB H 2.121 0.000 1 134 . 16 VAL HG1 H 0.869 0.000 1 135 . 16 VAL HG2 H 0.869 0.000 1 136 . 16 VAL C C 177.641 0.000 1 137 . 17 GLN N N 120.448 0.151 1 138 . 17 GLN H H 7.764 0.010 1 139 . 17 GLN CA C 58.157 0.059 1 140 . 17 GLN HA H 4.131 0.010 1 141 . 17 GLN CB C 28.559 0.090 1 142 . 17 GLN CG C 34.021 0.000 1 143 . 17 GLN HG2 H 2.568 0.004 1 144 . 17 GLN HG3 H 2.452 0.004 1 145 . 17 GLN C C 176.811 0.000 1 146 . 18 GLN N N 117.847 0.173 1 147 . 18 GLN H H 7.687 0.016 1 148 . 18 GLN CA C 56.068 0.047 1 149 . 18 GLN HA H 4.355 0.011 1 150 . 18 GLN CB C 29.132 0.024 1 151 . 18 GLN CG C 33.920 0.000 1 152 . 18 GLN HG2 H 2.496 0.004 1 153 . 18 GLN HG3 H 2.362 0.004 1 154 . 18 GLN C C 174.790 0.000 1 155 . 19 GLU N N 115.357 0.170 1 156 . 19 GLU H H 7.929 0.016 1 157 . 19 GLU CA C 56.205 0.070 1 158 . 19 GLU HA H 4.520 0.025 1 159 . 19 GLU CB C 27.432 0.102 1 160 . 19 GLU HB2 H 2.291 0.004 2 161 . 19 GLU HB3 H 2.137 0.050 2 162 . 19 GLU CG C 35.541 0.000 1 163 . 19 GLU C C 175.577 0.000 1 164 . 20 SER N N 114.235 0.125 1 165 . 20 SER H H 7.766 0.014 1 166 . 20 SER CA C 57.712 0.067 1 167 . 20 SER HA H 4.812 0.006 1 168 . 20 SER CB C 63.507 0.000 1 169 . 20 SER HB2 H 4.044 0.006 2 170 . 20 SER HB3 H 3.818 0.012 2 171 . 20 SER C C 174.960 0.000 1 172 . 21 GLY N N 110.546 0.194 1 173 . 21 GLY H H 9.032 0.011 1 174 . 21 GLY CA C 47.381 0.038 1 175 . 21 GLY C C 172.704 0.000 1 176 . 22 ASP N N 117.566 0.146 1 177 . 22 ASP H H 8.408 0.007 1 178 . 22 ASP CA C 54.535 0.043 1 179 . 22 ASP HA H 4.834 0.015 1 180 . 22 ASP CB C 41.044 0.029 1 181 . 22 ASP HB2 H 2.916 0.004 2 182 . 22 ASP HB3 H 2.669 0.004 2 183 . 22 ASP C C 175.939 0.000 1 184 . 23 CYS N N 118.671 0.082 1 185 . 23 CYS H H 7.551 0.015 1 186 . 23 CYS CA C 58.967 0.041 1 187 . 23 CYS HA H 4.744 0.013 1 188 . 23 CYS CB C 28.456 0.010 1 189 . 23 CYS HB2 H 3.046 0.009 2 190 . 23 CYS HB3 H 2.894 0.009 2 191 . 23 CYS C C 174.790 0.000 1 192 . 24 THR N N 115.052 0.277 1 193 . 24 THR H H 9.227 0.010 1 194 . 24 THR CA C 61.014 0.048 1 195 . 24 THR HA H 4.666 0.012 1 196 . 24 THR CB C 68.422 0.000 1 197 . 24 THR HB H 4.484 0.012 1 198 . 24 THR HG2 H 1.305 0.000 1 199 . 24 THR CG2 C 25.102 0.000 1 200 . 24 THR C C 174.215 0.000 1 201 . 25 GLY N N 106.397 0.191 1 202 . 25 GLY H H 7.969 0.014 1 203 . 25 GLY CA C 43.430 0.041 1 204 . 25 GLY C C 170.853 0.000 1 205 . 26 LYS N N 119.241 0.051 1 206 . 26 LYS H H 8.157 0.020 1 207 . 26 LYS CA C 54.161 0.043 1 208 . 26 LYS HA H 4.509 0.012 1 209 . 26 LYS CB C 34.450 0.000 1 210 . 26 LYS C C 174.236 0.000 1 211 . 27 LEU N N 124.986 0.169 1 212 . 27 LEU H H 8.412 0.012 1 213 . 27 LEU CA C 54.403 0.108 1 214 . 27 LEU HA H 5.279 0.006 1 215 . 27 LEU CB C 46.344 0.143 1 216 . 27 LEU CG C 27.027 0.000 1 217 . 27 LEU HG H 1.612 0.004 1 218 . 27 LEU HD1 H 0.868 0.000 2 219 . 27 LEU HD2 H 1.020 0.000 2 220 . 27 LEU CD1 C 23.683 0.000 2 221 . 27 LEU C C 173.257 0.000 1 222 . 28 ARG N N 128.128 0.061 1 223 . 28 ARG H H 7.952 0.014 1 224 . 28 ARG CA C 58.124 0.068 1 225 . 28 ARG HA H 4.152 0.006 1 226 . 28 ARG CB C 29.207 0.000 1 227 . 28 ARG CG C 28.649 0.000 1 228 . 28 ARG CD C 42.839 0.000 1 229 . 28 ARG C C 174.683 0.000 1 230 . 29 GLY N N 120.435 0.172 1 231 . 29 GLY H H 9.274 0.011 1 232 . 29 GLY CA C 47.184 0.034 1 233 . 29 GLY C C 172.726 0.000 1 234 . 30 ASN N N 120.621 0.069 1 235 . 30 ASN H H 7.635 0.011 1 236 . 30 ASN CA C 52.087 0.039 1 237 . 30 ASN HA H 5.272 0.007 1 238 . 30 ASN CB C 42.355 0.000 1 239 . 30 ASN HB2 H 2.914 0.000 2 240 . 30 ASN HB3 H 2.271 0.000 2 241 . 30 ASN C C 173.151 0.000 1 242 . 31 VAL N N 121.874 0.174 1 243 . 31 VAL H H 9.125 0.013 1 244 . 31 VAL CA C 61.286 0.040 1 245 . 31 VAL HA H 4.827 0.012 1 246 . 31 VAL CB C 32.772 0.032 1 247 . 31 VAL HB H 2.014 0.004 1 248 . 31 VAL HG1 H 1.148 0.004 2 249 . 31 VAL HG2 H 0.773 0.004 2 250 . 31 VAL CG1 C 24.493 0.000 2 251 . 31 VAL CG2 C 23.480 0.000 2 252 . 31 VAL C C 173.853 0.000 1 253 . 32 ALA N N 126.952 0.175 1 254 . 32 ALA H H 8.836 0.015 1 255 . 32 ALA CA C 49.984 0.090 1 256 . 32 ALA HA H 4.381 0.008 1 257 . 32 ALA HB H 0.684 0.004 1 258 . 32 ALA CB C 22.785 0.087 1 259 . 32 ALA C C 174.300 0.000 1 260 . 33 ALA N N 121.723 0.176 1 261 . 33 ALA H H 8.610 0.013 1 262 . 33 ALA CA C 50.509 0.100 1 263 . 33 ALA HA H 4.515 0.012 1 264 . 33 ALA HB H 1.145 0.004 1 265 . 33 ALA CB C 20.028 0.107 1 266 . 33 ALA C C 176.449 0.000 1 267 . 34 ASN N N 120.667 0.165 1 268 . 34 ASN H H 8.933 0.014 1 269 . 34 ASN CA C 52.300 0.043 1 270 . 34 ASN HA H 4.193 0.420 1 271 . 34 ASN CB C 37.190 0.176 1 272 . 34 ASN HB2 H 2.983 0.332 2 273 . 34 ASN HB3 H 2.806 0.384 2 274 . 34 ASN C C 174.361 0.000 1 275 . 35 LYS N N 126.437 0.058 1 276 . 35 LYS H H 8.509 0.012 1 277 . 35 LYS CA C 55.421 0.045 1 278 . 35 LYS HA H 4.568 0.019 1 279 . 35 LYS CB C 31.672 0.000 1 280 . 35 LYS CG C 25.112 0.000 1 281 . 35 LYS CD C 28.501 0.000 1 282 . 36 GLU N N 120.072 0.000 1 283 . 36 GLU H H 8.171 0.004 1 284 . 36 GLU CA C 58.063 0.037 1 285 . 36 GLU HA H 4.299 0.035 1 286 . 36 GLU CB C 31.479 0.211 1 287 . 36 GLU CG C 36.960 0.000 1 288 . 36 GLU C C 175.726 0.000 1 289 . 37 THR N N 112.018 0.184 1 290 . 37 THR H H 7.422 0.015 1 291 . 37 THR CA C 59.521 0.042 1 292 . 37 THR HA H 4.697 0.017 1 293 . 37 THR CB C 70.849 0.137 1 294 . 37 THR HB H 4.614 0.048 1 295 . 37 THR HG2 H 1.198 0.004 1 296 . 37 THR CG2 C 22.061 0.000 1 297 . 37 THR C C 172.896 0.000 1 298 . 38 THR N N 112.676 0.024 1 299 . 38 THR H H 8.089 0.020 1 300 . 38 THR CA C 60.263 0.050 1 301 . 38 THR HA H 4.574 0.024 1 302 . 38 THR CB C 71.422 0.000 1 303 . 38 THR HB H 4.420 0.096 1 304 . 38 THR HG2 H 1.206 0.000 1 305 . 38 THR CG2 C 22.061 0.000 1 306 . 38 THR C C 174.449 0.000 1 307 . 39 PHE N N 120.929 0.173 1 308 . 39 PHE H H 9.034 0.014 1 309 . 39 PHE CA C 59.964 0.059 1 310 . 39 PHE HA H 3.921 0.011 1 311 . 39 PHE CB C 38.250 0.073 1 312 . 39 PHE HB2 H 2.822 0.005 2 313 . 39 PHE HB3 H 2.740 0.004 2 314 . 39 PHE C C 174.598 0.000 1 315 . 40 GLN N N 128.390 0.171 1 316 . 40 GLN H H 8.071 0.014 1 317 . 40 GLN CA C 54.064 0.141 1 318 . 40 GLN HA H 4.212 0.018 1 319 . 40 GLN CB C 32.099 0.000 1 320 . 40 GLN HG2 H 2.286 0.000 1 321 . 40 GLN HG3 H 2.171 0.000 1 322 . 41 GLY N N 118.340 0.193 1 323 . 41 GLY H H 7.931 0.014 1 324 . 41 GLY CA C 46.885 0.147 1 325 . 41 GLY HA2 H 3.579 0.000 1 326 . 41 GLY HA3 H 3.413 0.000 1 327 . 41 GLY C C 174.109 0.000 1 328 . 42 LEU N N 118.307 0.192 1 329 . 42 LEU H H 7.912 0.009 1 330 . 42 LEU CA C 54.147 0.054 1 331 . 42 LEU HA H 5.105 1.641 1 332 . 42 LEU CB C 42.186 0.045 1 333 . 42 LEU HB2 H 1.386 0.004 2 334 . 42 LEU HB3 H 1.305 0.004 2 335 . 42 LEU CG C 26.622 0.000 1 336 . 42 LEU HG H 1.139 0.004 1 337 . 42 LEU CD1 C 25.102 0.000 2 338 . 42 LEU CD2 C 20.338 0.000 2 339 . 42 LEU HD1 H 0.779 0.000 1 340 . 42 LEU HD2 H 0.779 0.000 1 341 . 42 LEU C C 177.003 0.000 1 342 . 43 THR N N 111.478 0.143 1 343 . 43 THR H H 8.060 0.013 1 344 . 43 THR CA C 59.513 0.046 1 345 . 43 THR HA H 4.829 0.013 1 346 . 43 THR CB C 72.435 0.000 1 347 . 43 THR HB H 4.536 0.000 1 348 . 43 THR HG2 H 1.181 0.000 1 349 . 43 THR CG2 C 21.012 0.000 1 350 . 43 THR C C 178.046 0.000 1 351 . 44 ILE N N 125.935 0.108 1 352 . 44 ILE H H 9.860 0.015 1 353 . 44 ILE CA C 63.690 0.054 1 354 . 44 ILE HA H 4.184 0.021 1 355 . 44 ILE CB C 36.520 0.066 1 356 . 44 ILE HB H 2.103 0.004 1 357 . 44 ILE HG2 H 0.938 0.004 1 358 . 44 ILE CG2 C 17.500 0.000 1 359 . 44 ILE CG1 C 27.129 0.000 1 360 . 44 ILE HG12 H 1.470 0.000 2 361 . 44 ILE HG13 H 1.519 0.000 2 362 . 44 ILE HD1 H 0.733 0.000 1 363 . 44 ILE CD1 C 11.317 0.000 2 364 . 44 ILE C C 178.173 0.000 1 365 . 45 ALA N N 122.314 0.066 1 366 . 45 ALA H H 8.203 0.010 1 367 . 45 ALA CA C 54.310 0.042 1 368 . 45 ALA HA H 4.289 0.009 1 369 . 45 ALA HB H 1.443 0.004 1 370 . 45 ALA CB C 18.413 0.202 1 371 . 45 ALA C C 177.939 0.000 1 372 . 46 SER N N 112.217 0.154 1 373 . 46 SER H H 7.965 0.015 1 374 . 46 SER CA C 56.274 0.050 1 375 . 46 SER HA H 4.775 0.025 1 376 . 46 SER CB C 63.935 0.000 1 377 . 46 SER C C 173.108 0.000 1 378 . 47 GLY N N 107.370 0.141 1 379 . 47 GLY H H 7.594 0.013 1 380 . 47 GLY CA C 45.628 0.040 1 381 . 47 GLY HA2 H 4.608 0.000 1 382 . 47 GLY HA3 H 3.728 0.000 1 383 . 47 GLY C C 175.088 0.000 1 384 . 48 ALA N N 126.973 0.189 1 385 . 48 ALA H H 8.363 0.011 1 386 . 48 ALA CA C 52.277 0.037 1 387 . 48 ALA HA H 4.249 0.015 1 388 . 48 ALA HB H 0.934 0.004 1 389 . 48 ALA CB C 17.479 0.122 1 390 . 48 ALA C C 175.620 0.000 1 391 . 49 ARG N N 122.132 0.169 1 392 . 49 ARG H H 9.783 0.014 1 393 . 49 ARG CA C 55.404 0.048 1 394 . 49 ARG HA H 4.440 0.009 1 395 . 49 ARG CB C 33.139 0.029 1 396 . 49 ARG CG C 28.244 0.000 1 397 . 49 ARG CD C 43.853 0.000 1 398 . 49 ARG C C 178.216 0.000 1 399 . 50 GLU N N 126.406 0.081 1 400 . 50 GLU H H 9.196 0.011 1 401 . 50 GLU CA C 60.233 0.043 1 402 . 50 GLU HA H 4.094 0.014 1 403 . 50 GLU CB C 28.817 0.136 1 404 . 50 GLU HB2 H 2.177 0.000 2 405 . 50 GLU HB3 H 2.108 0.000 2 406 . 50 GLU CG C 35.643 0.000 1 407 . 50 GLU HG2 H 2.461 0.004 1 408 . 50 GLU HG3 H 2.398 0.004 1 409 . 50 GLU C C 178.173 0.000 1 410 . 51 SER N N 113.671 0.165 1 411 . 51 SER H H 8.855 0.014 1 412 . 51 SER CA C 60.659 0.198 1 413 . 51 SER HA H 4.334 0.023 1 414 . 51 SER CB C 61.401 0.000 1 415 . 51 SER C C 178.918 0.000 1 416 . 52 GLU N N 128.087 0.085 1 417 . 52 GLU H H 7.493 0.014 1 418 . 52 GLU CA C 58.871 0.052 1 419 . 52 GLU HA H 5.150 0.013 1 420 . 52 GLU CB C 29.782 0.000 1 421 . 52 GLU CG C 38.683 0.000 1 422 . 52 GLU C C 178.514 0.000 1 423 . 53 LYS N N 124.699 0.073 1 424 . 53 LYS H H 7.757 0.015 1 425 . 53 LYS CA C 59.906 0.048 1 426 . 53 LYS HA H 4.282 0.008 1 427 . 53 LYS CB C 32.772 0.032 1 428 . 53 LYS CG C 25.203 0.000 1 429 . 53 LYS CD C 29.967 0.000 1 430 . 53 LYS CE C 42.129 0.000 1 431 . 53 LYS C C 177.875 0.000 1 432 . 54 VAL N N 119.250 0.173 1 433 . 54 VAL H H 8.798 0.015 1 434 . 54 VAL CA C 66.694 0.040 1 435 . 54 VAL HA H 3.809 0.012 1 436 . 54 VAL CB C 31.732 0.059 1 437 . 54 VAL HB H 2.380 0.004 1 438 . 54 VAL HG1 H 1.264 0.004 2 439 . 54 VAL HG2 H 1.050 0.004 2 440 . 54 VAL CG1 C 22.973 0.000 2 441 . 54 VAL CG2 C 21.554 0.000 2 442 . 54 VAL C C 179.876 0.000 1 443 . 55 PHE N N 123.565 0.170 1 444 . 55 PHE H H 8.097 0.014 1 445 . 55 PHE CA C 62.941 0.043 1 446 . 55 PHE HA H 3.994 0.005 1 447 . 55 PHE CB C 38.389 0.092 1 448 . 55 PHE HB2 H 3.425 0.004 2 449 . 55 PHE HB3 H 3.104 0.004 2 450 . 55 PHE C C 174.449 0.000 1 451 . 56 ALA N N 122.830 0.161 1 452 . 56 ALA H H 8.542 0.014 1 453 . 56 ALA CA C 55.503 0.040 1 454 . 56 ALA HA H 3.847 0.012 1 455 . 56 ALA HB H 1.505 0.004 1 456 . 56 ALA CB C 17.946 0.162 1 457 . 56 ALA C C 178.897 0.000 1 458 . 57 GLN N N 114.659 0.197 1 459 . 57 GLN H H 9.105 0.014 1 460 . 57 GLN CA C 58.151 0.040 1 461 . 57 GLN HA H 3.882 0.011 1 462 . 57 GLN CB C 28.091 0.051 1 463 . 57 GLN CG C 34.528 0.000 1 464 . 57 GLN HG2 H 2.540 0.000 1 465 . 57 GLN HG3 H 2.481 0.000 1 466 . 57 GLN C C 178.939 0.000 1 467 . 58 THR N N 120.909 0.021 1 468 . 58 THR H H 8.318 0.013 1 469 . 58 THR CA C 67.259 0.043 1 470 . 58 THR HA H 3.921 0.037 1 471 . 58 THR CB C 68.054 0.000 1 472 . 58 THR HB H 4.277 0.095 1 473 . 58 THR HG2 H 1.170 0.000 1 474 . 58 THR CG2 C 20.845 0.000 1 475 . 58 THR C C 176.299 0.000 1 476 . 59 VAL N N 124.520 0.157 1 477 . 59 VAL H H 8.083 0.011 1 478 . 59 VAL CA C 68.296 0.043 1 479 . 59 VAL HA H 3.344 0.013 1 480 . 59 VAL CB C 34.021 0.000 1 481 . 59 VAL HB H 1.886 0.008 1 482 . 59 VAL CG1 C 28.345 0.000 2 483 . 59 VAL CG2 C 26.926 0.000 2 484 . 59 VAL HG1 H 1.042 0.014 1 485 . 59 VAL HG2 H 1.042 0.014 1 486 . 59 VAL C C 177.726 0.000 1 487 . 60 LEU N N 119.159 0.111 1 488 . 60 LEU H H 8.121 0.014 1 489 . 60 LEU CA C 57.986 0.044 1 490 . 60 LEU HA H 3.935 0.016 1 491 . 60 LEU CB C 41.662 0.163 1 492 . 60 LEU HB2 H 2.023 0.004 2 493 . 60 LEU HB3 H 1.430 0.004 2 494 . 60 LEU CG C 26.318 0.000 1 495 . 60 LEU HG H 1.614 0.004 1 496 . 60 LEU HD1 H 1.029 0.000 2 497 . 60 LEU HD2 H 0.734 0.000 2 498 . 60 LEU CD1 C 23.378 0.000 2 499 . 60 LEU C C 178.237 0.000 1 500 . 61 SER N N 114.667 0.204 1 501 . 61 SER H H 8.042 0.015 1 502 . 61 SER CA C 61.606 0.040 1 503 . 61 SER HA H 4.184 0.017 1 504 . 61 SER CB C 62.439 0.000 1 505 . 61 SER C C 176.237 0.000 1 506 . 62 HIS N N 119.737 0.175 1 507 . 62 HIS H H 7.584 0.014 1 508 . 62 HIS CA C 58.842 0.040 1 509 . 62 HIS HA H 4.607 0.014 1 510 . 62 HIS CB C 31.316 0.070 1 511 . 62 HIS HB2 H 3.148 0.004 2 512 . 62 HIS HB3 H 3.014 0.004 2 513 . 62 HIS C C 175.939 0.000 1 514 . 63 VAL N N 111.956 0.161 1 515 . 63 VAL H H 7.718 0.015 1 516 . 63 VAL CA C 60.104 0.046 1 517 . 63 VAL HA H 4.704 0.012 1 518 . 63 VAL CB C 31.782 0.110 1 519 . 63 VAL HB H 2.470 0.004 1 520 . 63 VAL HG1 H 1.148 0.004 2 521 . 63 VAL HG2 H 0.969 0.004 2 522 . 63 VAL CG1 C 22.365 0.000 2 523 . 63 VAL CG2 C 21.149 0.000 2 524 . 63 VAL C C 175.258 0.000 1 525 . 64 ALA N N 128.523 0.124 1 526 . 64 ALA H H 7.509 0.017 1 527 . 64 ALA CA C 54.376 0.046 1 528 . 64 ALA HA H 4.364 0.007 1 529 . 64 ALA HB H 1.469 0.004 1 530 . 64 ALA CB C 18.002 0.005 1 531 . 64 ALA C C 177.897 0.000 1 532 . 65 ASN N N 115.604 0.161 1 533 . 65 ASN H H 8.948 0.013 1 534 . 65 ASN CA C 53.911 0.048 1 535 . 65 ASN HA H 4.475 0.014 1 536 . 65 ASN CB C 38.236 0.060 1 537 . 65 ASN HB2 H 2.916 0.004 2 538 . 65 ASN HB3 H 2.988 0.004 2 539 . 65 ASN C C 173.577 0.000 1 540 . 66 VAL N N 122.169 0.183 1 541 . 66 VAL H H 7.613 0.016 1 542 . 66 VAL CA C 61.767 0.042 1 543 . 66 VAL HA H 4.106 0.011 1 544 . 66 VAL CB C 32.666 0.139 1 545 . 66 VAL HB H 2.095 0.004 1 546 . 66 VAL HG1 H 1.032 0.004 2 547 . 66 VAL HG2 H 0.782 0.004 2 548 . 66 VAL CG1 C 22.669 0.000 2 549 . 66 VAL CG2 C 20.845 0.000 2 550 . 66 VAL C C 174.023 0.000 1 551 . 67 VAL N N 127.845 0.119 1 552 . 67 VAL H H 8.298 0.014 1 553 . 67 VAL CA C 63.523 0.042 1 554 . 67 VAL HA H 3.936 0.016 1 555 . 67 VAL CB C 31.732 0.059 1 556 . 67 VAL HB H 1.978 0.004 1 557 . 67 VAL HG1 H 0.934 0.004 2 558 . 67 VAL HG2 H 0.809 0.004 2 559 . 67 VAL CG1 C 21.757 0.000 2 560 . 67 VAL CG2 C 19.610 0.000 2 561 . 67 VAL C C 174.236 0.000 1 562 . 68 LEU N N 130.018 0.081 1 563 . 68 LEU H H 9.367 0.015 1 564 . 68 LEU CA C 52.750 0.043 1 565 . 68 LEU HA H 4.835 0.017 1 566 . 68 LEU CB C 42.084 0.056 1 567 . 68 LEU HB2 H 1.931 0.000 2 568 . 68 LEU HB3 H 1.007 0.000 2 569 . 68 LEU CG C 26.521 0.000 1 570 . 68 LEU CD1 C 22.872 0.000 2 571 . 68 LEU HD1 H 0.627 0.000 1 572 . 68 LEU HD2 H 0.627 0.000 1 573 . 68 LEU C C 176.811 0.000 1 574 . 69 THR N N 115.616 0.166 1 575 . 69 THR H H 9.323 0.013 1 576 . 69 THR CA C 60.347 0.042 1 577 . 69 THR HA H 4.981 0.013 1 578 . 69 THR CB C 71.928 0.000 1 579 . 69 THR HB H 4.847 0.000 1 580 . 69 THR CG2 C 21.554 0.000 1 581 . 69 THR C C 175.875 0.000 1 582 . 70 GLN N N 121.617 0.059 1 583 . 70 GLN H H 8.964 0.012 1 584 . 70 GLN CA C 58.951 0.050 1 585 . 70 GLN HA H 4.129 0.024 1 586 . 70 GLN CB C 28.193 0.152 1 587 . 70 GLN CG C 33.920 0.000 1 588 . 70 GLN C C 177.833 0.000 1 589 . 71 GLU N N 119.924 0.051 1 590 . 71 GLU H H 8.121 0.016 1 591 . 71 GLU CA C 59.524 0.041 1 592 . 71 GLU HA H 4.088 0.012 1 593 . 71 GLU CB C 29.493 0.170 1 594 . 71 GLU HB2 H 2.000 0.000 2 595 . 71 GLU HB3 H 1.931 0.000 2 596 . 71 GLU CG C 36.859 0.000 1 597 . 71 GLU C C 178.280 0.000 1 598 . 72 ASP N N 121.220 0.199 1 599 . 72 ASP H H 7.637 0.017 1 600 . 72 ASP CA C 57.719 0.040 1 601 . 72 ASP HA H 4.234 0.010 1 602 . 72 ASP CB C 42.023 0.004 1 603 . 72 ASP HB2 H 3.104 0.004 2 604 . 72 ASP HB3 H 2.282 0.004 2 605 . 72 ASP C C 178.003 0.000 1 606 . 73 THR N N 111.730 0.159 1 607 . 73 THR H H 8.652 0.013 1 608 . 73 THR CA C 66.140 0.042 1 609 . 73 THR HA H 3.670 0.014 1 610 . 73 THR CB C 67.077 0.004 1 611 . 73 THR HB H 4.221 0.000 1 612 . 73 THR HG2 H 1.115 0.000 1 613 . 73 THR CG2 C 22.973 0.000 1 614 . 73 THR C C 176.535 0.000 1 615 . 74 ALA N N 126.411 0.089 1 616 . 74 ALA H H 8.275 0.014 1 617 . 74 ALA CA C 55.265 0.045 1 618 . 74 ALA HA H 4.167 0.012 1 619 . 74 ALA HB H 1.550 0.004 1 620 . 74 ALA CB C 17.688 0.117 1 621 . 74 ALA C C 180.365 0.000 1 622 . 75 LYS N N 119.210 0.147 1 623 . 75 LYS H H 7.540 0.014 1 624 . 75 LYS CA C 59.527 0.069 1 625 . 75 LYS HA H 4.026 0.068 1 626 . 75 LYS CB C 32.831 0.074 1 627 . 75 LYS CG C 26.115 0.000 1 628 . 75 LYS CD C 30.068 0.000 1 629 . 75 LYS CE C 42.332 0.000 1 630 . 75 LYS C C 179.493 0.000 1 631 . 76 LEU N N 121.541 0.187 1 632 . 76 LEU H H 7.757 0.012 1 633 . 76 LEU CA C 57.485 0.055 1 634 . 76 LEU HA H 4.190 0.025 1 635 . 76 LEU CB C 41.116 0.000 1 636 . 76 LEU HB2 H 1.793 0.000 2 637 . 76 LEU HB3 H 1.577 0.000 2 638 . 76 LEU CG C 24.088 0.000 1 639 . 76 LEU HG H 1.540 0.000 1 640 . 76 LEU HD1 H 0.895 0.000 2 641 . 76 LEU CD1 C 21.757 0.000 2 642 . 76 LEU C C 178.344 0.000 1 643 . 77 LEU N N 120.301 0.205 1 644 . 77 LEU H H 8.424 0.020 1 645 . 77 LEU CA C 57.225 0.052 1 646 . 77 LEU HA H 4.174 0.042 1 647 . 77 LEU CB C 41.095 0.021 1 648 . 77 LEU CG C 27.027 0.000 1 649 . 77 LEU HG H 1.746 0.004 1 650 . 77 LEU CD1 C 23.987 0.000 2 651 . 77 LEU HD1 H 0.920 0.000 1 652 . 77 LEU HD2 H 0.920 0.000 1 653 . 77 LEU C C 178.705 0.000 1 654 . 78 GLN N N 119.469 0.168 1 655 . 78 GLN H H 7.833 0.016 1 656 . 78 GLN CA C 58.552 0.040 1 657 . 78 GLN HA H 4.157 0.014 1 658 . 78 GLN CB C 28.091 0.051 1 659 . 78 GLN HB2 H 2.284 0.000 2 660 . 78 GLN HB3 H 2.178 0.000 2 661 . 78 GLN CG C 33.920 0.000 1 662 . 78 GLN HG2 H 2.621 0.004 1 663 . 78 GLN HG3 H 2.505 0.004 1 664 . 78 GLN C C 177.854 0.000 1 665 . 79 SER N N 116.309 0.155 1 666 . 79 SER H H 7.748 0.017 1 667 . 79 SER CA C 60.427 0.045 1 668 . 79 SER HA H 4.332 0.007 1 669 . 79 SER CB C 62.880 0.000 1 670 . 80 THR N N 122.253 0.000 1 671 . 80 THR H H 7.953 0.006 1 672 . 80 THR CA C 64.652 0.061 1 673 . 80 THR HA H 4.439 0.005 1 674 . 80 THR HB H 4.570 0.000 1 675 . 80 THR C C 176.152 0.000 1 676 . 81 VAL N N 122.358 0.027 1 677 . 81 VAL H H 7.963 0.008 1 678 . 81 VAL CA C 65.228 0.002 1 679 . 81 VAL HA H 3.859 0.010 1 680 . 81 VAL CB C 31.638 0.000 1 681 . 81 VAL HB H 2.154 0.000 1 682 . 81 VAL HG1 H 1.067 0.000 2 683 . 81 VAL HG2 H 0.967 0.000 2 684 . 81 VAL CG1 C 21.910 0.000 2 685 . 82 LYS CA C 55.688 0.062 1 686 . 82 LYS HA H 4.645 0.001 1 687 . 82 LYS CB C 29.618 0.045 1 688 . 82 LYS CG C 26.014 0.000 1 689 . 82 LYS CD C 27.129 0.000 1 690 . 82 LYS C C 173.257 0.000 1 691 . 83 HIS N N 126.511 0.106 1 692 . 83 HIS H H 8.305 0.009 1 693 . 83 HIS CA C 57.080 0.063 1 694 . 83 HIS HA H 4.454 0.008 1 695 . 83 HIS CB C 29.311 0.000 1 696 . 83 HIS HB2 H 3.258 0.000 2 697 . 83 HIS HB3 H 3.120 0.000 2 698 . 87 ASN CA C 52.371 0.036 1 699 . 87 ASN HA H 4.844 0.004 1 700 . 87 ASN CB C 36.645 0.000 1 701 . 87 ASN HB2 H 3.012 0.000 2 702 . 87 ASN HB3 H 2.815 0.000 2 703 . 87 ASN C C 174.492 0.000 1 704 . 88 TYR N N 117.054 0.163 1 705 . 88 TYR H H 7.771 0.012 1 706 . 88 TYR CA C 57.986 0.044 1 707 . 88 TYR HA H 4.804 0.008 1 708 . 88 TYR CB C 40.628 0.018 1 709 . 88 TYR C C 173.002 0.000 1 710 . 89 ASP N N 124.704 0.075 1 711 . 89 ASP H H 8.214 0.015 1 712 . 89 ASP CA C 53.432 0.061 1 713 . 89 ASP HA H 4.915 0.012 1 714 . 89 ASP CB C 40.285 0.104 1 715 . 89 ASP HB2 H 2.880 0.004 2 716 . 89 ASP HB3 H 2.362 0.004 2 717 . 89 ASP C C 173.513 0.000 1 718 . 90 LEU N N 125.960 0.116 1 719 . 90 LEU H H 8.123 0.012 1 720 . 90 LEU CA C 53.323 0.101 1 721 . 90 LEU HA H 5.176 0.004 1 722 . 90 LEU CB C 44.420 0.142 1 723 . 90 LEU HB2 H 1.859 0.000 2 724 . 90 LEU HB3 H 1.270 0.000 2 725 . 90 LEU CG C 27.129 0.000 1 726 . 90 LEU HG H 1.583 0.004 1 727 . 90 LEU HD1 H 0.922 0.000 2 728 . 90 LEU HD2 H 0.690 0.000 2 729 . 90 LEU CD1 C 25.912 0.000 2 730 . 90 LEU CD2 C 24.696 0.000 2 731 . 90 LEU C C 176.109 0.000 1 732 . 91 ARG N N 123.831 0.174 1 733 . 91 ARG H H 9.303 0.014 1 734 . 91 ARG CA C 53.638 0.049 1 735 . 91 ARG HA H 4.768 0.037 1 736 . 91 ARG CB C 32.458 0.145 1 737 . 91 ARG CG C 27.027 0.000 1 738 . 91 ARG CD C 43.042 0.000 1 739 . 91 ARG C C 175.002 0.000 1 740 . 92 SER N N 121.017 0.177 1 741 . 92 SER H H 8.858 0.012 1 742 . 92 SER CA C 58.756 0.040 1 743 . 92 SER HA H 4.719 0.018 1 744 . 92 SER CB C 63.507 0.000 1 745 . 92 SER C C 178.982 0.000 1 746 . 93 VAL N N 120.457 0.079 1 747 . 93 VAL H H 8.282 0.014 1 748 . 93 VAL CA C 60.466 0.044 1 749 . 93 VAL HA H 4.681 0.023 1 750 . 93 VAL CB C 31.598 0.092 1 751 . 93 VAL HB H 2.514 0.004 1 752 . 93 VAL HG1 H 0.916 0.004 2 753 . 93 VAL HG2 H 0.728 0.004 2 754 . 93 VAL CG1 C 21.858 0.000 2 755 . 93 VAL CG2 C 19.121 0.000 2 756 . 93 VAL C C 175.215 0.000 1 757 . 94 GLY N N 111.267 0.163 1 758 . 94 GLY H H 7.846 0.018 1 759 . 94 GLY CA C 44.539 0.045 1 760 . 94 GLY HA2 H 4.443 0.000 1 761 . 94 GLY HA3 H 3.742 0.000 1 762 . 94 GLY C C 173.470 0.000 1 763 . 95 ASN N N 116.850 0.179 1 764 . 95 ASN H H 8.949 0.008 1 765 . 95 ASN CA C 54.316 0.050 1 766 . 95 ASN HA H 4.391 0.012 1 767 . 95 ASN CB C 37.510 0.144 1 768 . 95 ASN HB2 H 3.045 0.005 2 769 . 95 ASN HB3 H 2.855 0.004 2 770 . 95 ASN C C 173.896 0.000 1 771 . 96 GLY N N 105.926 0.149 1 772 . 96 GLY H H 8.420 0.014 1 773 . 96 GLY CA C 45.334 0.050 1 774 . 96 GLY HA2 H 4.221 0.000 1 775 . 96 GLY HA3 H 3.637 0.000 1 776 . 96 GLY C C 173.321 0.000 1 777 . 97 ASN N N 119.711 0.180 1 778 . 97 ASN H H 7.850 0.008 1 779 . 97 ASN CA C 52.351 0.043 1 780 . 97 ASN HA H 5.334 0.015 1 781 . 97 ASN CB C 40.470 0.038 1 782 . 97 ASN HB2 H 2.866 0.004 2 783 . 97 ASN HB3 H 2.619 0.007 2 784 . 97 ASN C C 176.258 0.000 1 785 . 98 SER N N 118.259 0.193 1 786 . 98 SER H H 9.344 0.016 1 787 . 98 SER CA C 58.177 0.049 1 788 . 98 SER HA H 5.680 0.010 1 789 . 98 SER CB C 67.781 0.000 1 790 . 98 SER HB2 H 3.730 0.000 2 791 . 98 SER HB3 H 3.376 0.000 2 792 . 98 SER C C 170.342 0.000 1 793 . 99 VAL N N 116.681 0.298 1 794 . 99 VAL H H 8.868 0.009 1 795 . 99 VAL CA C 60.056 0.040 1 796 . 99 VAL HA H 4.624 0.014 1 797 . 99 VAL CB C 35.581 0.062 1 798 . 99 VAL HB H 2.007 0.013 1 799 . 99 VAL HG1 H 1.051 0.016 2 800 . 99 VAL HG2 H 0.877 0.009 2 801 . 99 VAL CG1 C 21.554 0.000 2 802 . 99 VAL CG2 C 19.932 0.000 2 803 . 99 VAL C C 173.811 0.000 1 804 . 100 LEU N N 128.479 0.192 1 805 . 100 LEU H H 9.954 0.010 1 806 . 100 LEU CA C 54.496 0.040 1 807 . 100 LEU HA H 4.631 0.023 1 808 . 100 LEU CB C 42.029 0.101 1 809 . 100 LEU CG C 27.331 0.000 1 810 . 100 LEU HG H 1.327 0.004 1 811 . 100 LEU HD1 H 1.091 0.000 2 812 . 100 LEU HD2 H 0.824 0.000 2 813 . 100 LEU CD1 C 25.608 0.000 2 814 . 100 LEU C C 174.768 0.000 1 815 . 101 VAL N N 125.211 0.055 1 816 . 101 VAL H H 8.705 0.014 1 817 . 101 VAL CA C 63.353 0.041 1 818 . 101 VAL HA H 4.188 0.010 1 819 . 101 VAL CB C 33.032 0.078 1 820 . 101 VAL HB H 2.139 0.004 1 821 . 101 VAL CG1 C 21.047 0.000 2 822 . 101 VAL HG1 H 0.952 0.004 1 823 . 101 VAL HG2 H 0.952 0.004 1 824 . 101 VAL C C 175.939 0.000 1 825 . 102 SER N N 111.263 0.198 1 826 . 102 SER H H 7.593 0.014 1 827 . 102 SER CA C 57.727 0.061 1 828 . 102 SER HA H 4.551 0.009 1 829 . 102 SER CB C 64.604 0.028 1 830 . 102 SER C C 171.193 0.000 1 831 . 103 LEU N N 120.179 0.051 1 832 . 103 LEU H H 8.670 0.011 1 833 . 103 LEU CA C 52.569 0.043 1 834 . 103 LEU HA H 5.271 0.009 1 835 . 103 LEU CB C 45.101 0.032 1 836 . 103 LEU HB2 H 1.919 0.000 2 837 . 103 LEU HB3 H 1.821 0.000 2 838 . 103 LEU CG C 27.230 0.000 1 839 . 103 LEU HG H 1.851 0.004 1 840 . 103 LEU CD1 C 24.695 0.000 2 841 . 103 LEU CD2 C 21.757 0.000 1 842 . 103 LEU HD1 H 0.996 0.000 1 843 . 103 LEU HD2 H 0.996 0.000 1 844 . 103 LEU C C 176.939 0.000 1 845 . 104 ARG N N 118.744 0.167 1 846 . 104 ARG H H 8.118 0.015 1 847 . 104 ARG CA C 55.529 0.043 1 848 . 104 ARG HA H 4.411 0.008 1 849 . 104 ARG CB C 29.732 0.032 1 850 . 104 ARG CG C 28.345 0.000 1 851 . 104 ARG HG2 H 1.410 0.000 1 852 . 104 ARG HG3 H 1.292 0.000 1 853 . 104 ARG CD C 42.940 0.000 1 854 . 104 ARG HD2 H 3.217 0.000 1 855 . 104 ARG HD3 H 3.074 0.000 1 856 . 104 ARG C C 174.236 0.000 1 857 . 105 SER N N 115.666 0.169 1 858 . 105 SER H H 7.664 0.015 1 859 . 105 SER CA C 58.086 0.040 1 860 . 105 SER HA H 4.278 0.013 1 861 . 105 SER CB C 65.228 0.011 1 862 . 105 SER HB2 H 3.745 0.000 2 863 . 105 SER HB3 H 3.624 0.000 2 864 . 105 SER C C 171.470 0.000 1 865 . 106 ASP N N 117.584 0.172 1 866 . 106 ASP H H 8.343 0.013 1 867 . 106 ASP CA C 53.900 0.061 1 868 . 106 ASP HA H 5.141 0.007 1 869 . 106 ASP CB C 42.445 0.090 1 870 . 106 ASP HB2 H 3.023 0.004 2 871 . 106 ASP HB3 H 2.237 0.004 2 872 . 106 ASP C C 170.831 0.000 1 873 . 107 GLN N N 111.712 0.148 1 874 . 107 GLN H H 8.113 0.011 1 875 . 107 GLN CA C 54.135 0.081 1 876 . 107 GLN HA H 5.004 0.005 1 877 . 107 GLN CB C 36.159 0.000 1 878 . 107 GLN HB2 H 2.416 0.004 2 879 . 107 GLN HB3 H 2.327 0.004 2 880 . 107 GLN CG C 34.629 0.000 1 881 . 107 GLN HG2 H 2.148 0.004 1 882 . 107 GLN HG3 H 2.068 0.004 1 883 . 107 GLN C C 174.407 0.000 1 884 . 108 MET N N 121.842 0.187 1 885 . 108 MET H H 9.524 0.012 1 886 . 108 MET CA C 54.803 0.041 1 887 . 108 MET HA H 4.771 0.020 1 888 . 108 MET CB C 38.177 0.000 1 889 . 108 MET HB2 H 2.186 0.000 2 890 . 108 MET HB3 H 1.941 0.000 2 891 . 108 MET CG C 30.879 0.000 1 892 . 108 MET HG2 H 3.104 0.004 1 893 . 108 MET HG3 H 2.818 0.004 1 894 . 108 MET C C 175.024 0.000 1 895 . 109 THR N N 118.024 0.174 1 896 . 109 THR H H 8.666 0.014 1 897 . 109 THR CA C 61.417 0.043 1 898 . 109 THR HA H 4.500 0.010 1 899 . 109 THR CB C 69.286 0.000 1 900 . 109 THR HB H 4.480 0.000 1 901 . 109 THR C C 175.151 0.000 1 902 . 110 LEU N N 123.953 0.112 1 903 . 110 LEU H H 8.689 0.013 1 904 . 110 LEU CA C 58.335 0.040 1 905 . 110 LEU HA H 3.976 0.026 1 906 . 110 LEU CB C 42.122 0.007 1 907 . 110 LEU CG C 27.129 0.000 1 908 . 110 LEU HG H 1.461 0.004 1 909 . 110 LEU CD1 C 25.304 0.000 2 910 . 110 LEU HD1 H 0.716 0.000 1 911 . 110 LEU HD2 H 0.716 0.000 1 912 . 110 LEU C C 177.811 0.000 1 913 . 111 GLN N N 118.710 0.049 1 914 . 111 GLN H H 9.337 0.012 1 915 . 111 GLN CA C 58.794 0.045 1 916 . 111 GLN HA H 3.963 0.011 1 917 . 111 GLN CB C 28.142 0.102 1 918 . 111 GLN HB2 H 2.108 0.000 2 919 . 111 GLN HB3 H 1.960 0.000 2 920 . 111 GLN CG C 33.311 0.000 1 921 . 111 GLN HG2 H 2.330 0.000 1 922 . 111 GLN HG3 H 2.470 0.000 1 923 . 111 GLN C C 177.045 0.000 1 924 . 112 ASP N N 122.347 0.161 1 925 . 112 ASP H H 7.464 0.016 1 926 . 112 ASP CA C 56.922 0.063 1 927 . 112 ASP HA H 4.148 0.016 1 928 . 112 ASP CB C 38.647 0.138 1 929 . 112 ASP HB2 H 2.788 0.004 2 930 . 112 ASP HB3 H 2.689 0.004 2 931 . 112 ASP C C 177.620 0.000 1 932 . 113 ALA N N 121.461 0.162 1 933 . 113 ALA H H 8.314 0.015 1 934 . 113 ALA CA C 55.013 0.054 1 935 . 113 ALA HA H 4.111 0.012 1 936 . 113 ALA HB H 1.755 0.004 1 937 . 113 ALA CB C 19.978 0.057 1 938 . 113 ALA C C 178.322 0.000 1 939 . 114 LYS N N 119.756 0.174 1 940 . 114 LYS H H 8.392 0.014 1 941 . 114 LYS CA C 61.463 0.040 1 942 . 114 LYS HA H 3.698 0.013 1 943 . 114 LYS CB C 33.240 0.072 1 944 . 114 LYS HB2 H 2.243 0.000 2 945 . 114 LYS HB3 H 1.712 0.000 2 946 . 114 LYS CG C 25.406 0.000 1 947 . 114 LYS HG2 H 1.200 0.000 2 948 . 114 LYS HG3 H 0.900 0.000 2 949 . 114 LYS CD C 31.082 0.000 1 950 . 114 LYS HD2 H 1.783 0.000 2 951 . 114 LYS HD3 H 1.526 0.000 2 952 . 114 LYS CE C 41.521 0.000 1 953 . 114 LYS HE2 H 3.235 0.000 2 954 . 114 LYS HE3 H 3.119 0.000 2 955 . 114 LYS C C 176.755 0.000 1 956 . 115 VAL N N 118.253 0.154 1 957 . 115 VAL H H 7.324 0.017 1 958 . 115 VAL CA C 66.002 0.091 1 959 . 115 VAL HA H 3.671 0.011 1 960 . 115 VAL CB C 32.097 0.002 1 961 . 115 VAL HB H 2.345 0.004 1 962 . 115 VAL CG1 C 23.074 0.000 2 963 . 115 VAL CG2 C 21.047 0.000 2 964 . 115 VAL HG1 H 1.184 0.004 1 965 . 115 VAL HG2 H 1.184 0.004 1 966 . 115 VAL C C 178.854 0.000 1 967 . 116 LEU N N 121.148 0.158 1 968 . 116 LEU H H 7.941 0.016 1 969 . 116 LEU CA C 57.823 0.046 1 970 . 116 LEU HA H 3.855 0.023 1 971 . 116 LEU CB C 41.404 0.117 1 972 . 116 LEU HB2 H 1.907 0.004 2 973 . 116 LEU HB3 H 1.818 0.004 2 974 . 116 LEU CG C 26.825 0.000 1 975 . 116 LEU HG H 1.282 0.004 1 976 . 116 LEU CD1 C 25.304 0.000 2 977 . 116 LEU CD2 C 23.581 0.000 2 978 . 116 LEU HD1 H 0.761 0.000 1 979 . 116 LEU HD2 H 0.761 0.000 1 980 . 116 LEU C C 177.599 0.000 1 981 . 117 LEU N N 117.764 0.021 1 982 . 117 LEU H H 9.148 0.015 1 983 . 117 LEU CA C 57.183 0.043 1 984 . 117 LEU HA H 3.939 0.013 1 985 . 117 LEU CB C 41.612 0.112 1 986 . 117 LEU CG C 26.419 0.000 1 987 . 117 LEU HG H 2.041 0.004 1 988 . 117 LEU HD1 H 1.306 0.000 2 989 . 117 LEU HD2 H 0.779 0.000 2 990 . 117 LEU CD1 C 25.811 0.000 2 991 . 117 LEU CD2 C 22.365 0.000 2 992 . 117 LEU C C 178.727 0.000 1 993 . 118 GLU N N 119.072 0.175 1 994 . 118 GLU H H 8.364 0.018 1 995 . 118 GLU CA C 59.930 0.050 1 996 . 118 GLU HA H 3.708 0.009 1 997 . 118 GLU CB C 27.826 0.000 1 998 . 118 GLU CG C 38.683 0.000 1 999 . 118 GLU C C 178.684 0.000 1 1000 . 119 ALA N N 125.443 0.073 1 1001 . 119 ALA H H 7.710 0.016 1 1002 . 119 ALA CA C 55.182 0.058 1 1003 . 119 ALA HA H 4.176 0.009 1 1004 . 119 ALA HB H 1.496 0.004 1 1005 . 119 ALA CB C 17.637 0.066 1 1006 . 119 ALA C C 179.471 0.000 1 1007 . 120 ALA N N 122.247 0.130 1 1008 . 120 ALA H H 7.760 0.016 1 1009 . 120 ALA CA C 55.025 0.068 1 1010 . 120 ALA HA H 4.152 0.018 1 1011 . 120 ALA HB H 1.630 0.004 1 1012 . 120 ALA CB C 18.469 0.044 1 1013 . 120 ALA C C 179.748 0.000 1 1014 . 121 LEU N N 121.684 0.174 1 1015 . 121 LEU H H 8.486 0.014 1 1016 . 121 LEU CA C 57.587 0.043 1 1017 . 121 LEU HA H 3.927 0.009 1 1018 . 121 LEU CB C 42.029 0.101 1 1019 . 121 LEU HB2 H 1.657 0.000 2 1020 . 121 LEU HB3 H 1.390 0.000 2 1021 . 121 LEU CG C 27.027 0.000 1 1022 . 121 LEU HG H 1.407 0.004 1 1023 . 121 LEU HD1 H 0.752 0.000 2 1024 . 121 LEU HD2 H 0.350 0.000 2 1025 . 121 LEU CD1 C 25.102 0.000 2 1026 . 121 LEU CD2 C 23.480 0.000 2 1027 . 121 LEU C C 178.535 0.000 1 1028 . 122 ARG N N 121.579 0.057 1 1029 . 122 ARG H H 7.879 0.015 1 1030 . 122 ARG CA C 58.876 0.048 1 1031 . 122 ARG HA H 4.076 0.012 1 1032 . 122 ARG CB C 30.015 0.053 1 1033 . 122 ARG CG C 27.534 0.000 1 1034 . 122 ARG HG2 H 1.784 0.000 1 1035 . 122 ARG HG3 H 1.557 0.000 1 1036 . 122 ARG CD C 43.548 0.000 1 1037 . 122 ARG C C 177.854 0.000 1 1038 . 123 GLN N N 119.223 0.166 1 1039 . 123 GLN H H 7.737 0.015 1 1040 . 123 GLN CA C 57.653 0.041 1 1041 . 123 GLN HA H 4.256 0.013 1 1042 . 123 GLN CB C 29.025 0.131 1 1043 . 123 GLN CG C 34.426 0.000 1 1044 . 123 GLN HG2 H 2.523 0.000 1 1045 . 123 GLN HG3 H 2.452 0.000 1 1046 . 123 GLN C C 176.769 0.000 1 1047 . 124 GLU N N 120.721 0.180 1 1048 . 124 GLU H H 8.031 0.014 1 1049 . 124 GLU CA C 57.884 0.086 1 1050 . 124 GLU HA H 4.272 0.009 1 1051 . 124 GLU CB C 29.858 0.109 1 1052 . 124 GLU HB2 H 2.203 0.000 2 1053 . 124 GLU HB3 H 2.108 0.000 2 1054 . 124 GLU CG C 35.632 0.000 1 1055 . 124 GLU HG2 H 2.364 0.000 1 1056 . 124 GLU HG3 H 2.304 0.000 1 1057 . 124 GLU C C 177.002 0.000 1 1058 . 125 SER N N 115.917 0.165 1 1059 . 125 SER H H 8.168 0.014 1 1060 . 125 SER CA C 59.550 0.042 1 1061 . 125 SER HA H 4.390 0.008 1 1062 . 125 SER CB C 63.511 0.004 1 1063 . 125 SER HB2 H 4.810 0.008 2 1064 . 125 SER HB3 H 4.675 0.005 2 1065 . 125 SER C C 175.258 0.000 1 1066 . 126 GLY N N 111.032 0.163 1 1067 . 126 GLY H H 8.184 0.019 1 1068 . 126 GLY CA C 45.616 0.042 1 1069 . 126 GLY C C 173.874 0.000 1 1070 . 127 ALA N N 124.055 1.237 1 1071 . 127 ALA H H 8.079 0.059 1 1072 . 127 ALA CA C 52.829 0.040 1 1073 . 127 ALA HA H 4.355 0.017 1 1074 . 127 ALA HB H 1.462 0.004 1 1075 . 127 ALA CB C 18.864 0.016 1 1076 . 127 ALA C C 177.556 0.000 1 1077 . 128 ARG N N 120.483 0.179 1 1078 . 128 ARG H H 8.250 0.017 1 1079 . 128 ARG CA C 56.533 0.040 1 1080 . 128 ARG HA H 4.321 0.017 1 1081 . 128 ARG CB C 30.533 0.143 1 1082 . 128 ARG CG C 27.230 0.000 1 1083 . 128 ARG CD C 43.548 0.000 1 1084 . 128 ARG C C 176.577 0.000 1 1085 . 129 GLY N N 110.290 0.157 1 1086 . 129 GLY H H 8.374 0.013 1 1087 . 129 GLY CA C 45.303 0.038 1 1088 . 129 GLY C C 173.683 0.000 1 1089 . 130 SER N N 116.388 0.181 1 1090 . 130 SER H H 8.185 0.013 1 1091 . 130 SER CA C 58.323 0.053 1 1092 . 130 SER HA H 4.391 0.004 1 1093 . 130 SER CB C 63.701 0.000 1 stop_ save_