data_6406 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain chemical shift assignments of a TRAV14-3 mouse T cell receptor domain ; _BMRB_accession_number 6406 _BMRB_flat_file_name bmr6406.str _Entry_type original _Submission_date 2004-11-30 _Accession_date 2004-11-30 _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 Hu Jin-Shan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 648 "13C chemical shifts" 489 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-14 original author . stop_ _Original_release_date 2005-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Backbone and side chain resonance assignments of a TRAV14-3 mouse T cell receptor domain ; _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 Hu Jin-Shan . . 2 Plaksin Daniel . . 3 Margulies David H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 271 _Page_last 272 _Year 2005 _Details . loop_ _Keyword 'NMR assignments' TRAV14-3*02 'TRAJ38*01 domain' 'T cell receptor' stop_ save_ ################################## # Molecular system description # ################################## save_system_Va2.6 _Saveframe_category molecular_system _Mol_system_name 'TCR Va2.6Ja38' _Abbreviation_common Va2.6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Va2.6 monomer' $Va2.6_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function ; A T cell receptor Va domain with specificity for the HIV envelope glycoprotein 120-derived peptide P18-I10 bound to the murine MHC class I molecule, H-2Dd. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Va2.6_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TCR Va2.6 domain' _Abbreviation_common Va2.6 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MQQVRQSPQSLTVWEGETAI LNCSYENSAFDYFPWYQQFP GEGPALLISILSVSNKKEDG RFTIFFNKREKKLSLHIADS QPGDSATYFCAASASFGDNS KLIWGLGTSLVVNP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLN 4 VAL 5 ARG 6 GLN 7 SER 8 PRO 9 GLN 10 SER 11 LEU 12 THR 13 VAL 14 TRP 15 GLU 16 GLY 17 GLU 18 THR 19 ALA 20 ILE 21 LEU 22 ASN 23 CYS 24 SER 25 TYR 26 GLU 27 ASN 28 SER 29 ALA 30 PHE 31 ASP 32 TYR 33 PHE 34 PRO 35 TRP 36 TYR 37 GLN 38 GLN 39 PHE 40 PRO 41 GLY 42 GLU 43 GLY 44 PRO 45 ALA 46 LEU 47 LEU 48 ILE 49 SER 50 ILE 51 LEU 52 SER 53 VAL 54 SER 55 ASN 56 LYS 57 LYS 58 GLU 59 ASP 60 GLY 61 ARG 62 PHE 63 THR 64 ILE 65 PHE 66 PHE 67 ASN 68 LYS 69 ARG 70 GLU 71 LYS 72 LYS 73 LEU 74 SER 75 LEU 76 HIS 77 ILE 78 ALA 79 ASP 80 SER 81 GLN 82 PRO 83 GLY 84 ASP 85 SER 86 ALA 87 THR 88 TYR 89 PHE 90 CYS 91 ALA 92 ALA 93 SER 94 ALA 95 SER 96 PHE 97 GLY 98 ASP 99 ASN 100 SER 101 LYS 102 LEU 103 ILE 104 TRP 105 GLY 106 LEU 107 GLY 108 THR 109 SER 110 LEU 111 VAL 112 VAL 113 ASN 114 PRO 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 1B88 "V-Alpha 2.6 Mouse T Cell Receptor (Tcr) Domain" 100.00 114 100.00 100.00 4.52e-78 GB AAA57548 "T cell receptor Va 2.6, partial [Mus musculus]" 80.70 120 98.91 100.00 1.06e-60 GB AAB16801 "T cell receptor variable and J region, partial [Mus musculus]" 99.12 193 100.00 100.00 1.93e-76 GB AAI47847 "Tcra protein [Mus musculus]" 81.58 145 98.92 100.00 2.11e-60 GB AAI47853 "Tcra protein [Mus musculus]" 81.58 145 98.92 100.00 2.11e-60 GB AAL08199 "TRAV14-3, partial [Mus musculus]" 80.70 120 100.00 100.00 4.23e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Va2.6_monomer Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Va2.6_monomer 'recombinant technology' 'E. coli' Escherichia coli . . 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 $Va2.6_monomer 0.94 mM 0.90 0.95 '[U-95% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Va2.6_monomer 0.91 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version . loop_ _Task 'data processing' analysis stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Task 'data processing' analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCOCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCO _Sample_label . save_ save_HNCG_arom_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCG arom' _Sample_label . save_ save_HN(CO)CG_arom_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(CO)CG arom' _Sample_label . save_ save_HNCG_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCG _Sample_label . save_ save_HN(CO)C_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)C _Sample_label . save_ save_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_DIPSI-H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name DIPSI-H(CCO)NH _Sample_label . save_ save_DIPSI-C(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name DIPSI-C(CCO)NH _Sample_label . save_ save_HAHB_14 _Saveframe_category NMR_applied_experiment _Experiment_name HAHB _Sample_label . save_ save_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_15N-HOHAHA-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HOHAHA-HSQC _Sample_label . save_ save_15N-NOESY-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label . save_ save_13C-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-15N NOESY' _Sample_label . save_ save_13C-13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCG arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(CO)CG arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCG _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)C _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name DIPSI-H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name DIPSI-C(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name HAHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HOHAHA-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_21 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH temperature 300 1 K 'ionic strength' 0.15 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 external indirect spherical external parallel 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.00 external indirect spherical external parallel 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 external indirect spherical external parallel 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_Va2.6_shifts_Jin_Hu_112304.doc _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Va2.6 monomer' _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 HA H 3.99 0.03 1 2 . 1 MET HB2 H 2.10 0.03 1 3 . 1 MET HB3 H 2.10 0.03 1 4 . 1 MET HG2 H 2.57 0.03 1 5 . 1 MET HG3 H 2.57 0.03 1 6 . 1 MET HE H 2.11 0.03 1 7 . 1 MET CA C 55.30 0.50 1 8 . 1 MET CB C 34.20 0.50 1 9 . 1 MET CG C 31.30 0.50 1 10 . 1 MET CE C 16.93 0.50 1 11 . 2 GLN HA H 4.517 0.03 1 12 . 2 GLN HB2 H 2.052 0.03 2 13 . 2 GLN HB3 H 2.211 0.03 2 14 . 2 GLN HG2 H 2.521 0.03 1 15 . 2 GLN HG3 H 2.521 0.03 1 16 . 2 GLN HE21 H 7.831 0.03 1 17 . 2 GLN HE22 H 6.946 0.03 1 18 . 2 GLN C C 175.94 0.05 1 19 . 2 GLN CA C 55.80 0.05 1 20 . 2 GLN CB C 29.65 0.05 1 21 . 2 GLN CG C 33.96 0.05 1 22 . 2 GLN NE2 N 112.127 0.25 1 23 . 3 GLN H H 8.827 0.03 1 24 . 3 GLN HA H 4.243 0.03 1 25 . 3 GLN HB2 H 2.214 0.03 2 26 . 3 GLN HB3 H 2.482 0.03 2 27 . 3 GLN HG2 H 2.528 0.03 2 28 . 3 GLN HG3 H 2.637 0.03 2 29 . 3 GLN HE21 H 7.605 0.03 1 30 . 3 GLN HE22 H 6.982 0.03 1 31 . 3 GLN C C 175.66 0.50 1 32 . 3 GLN CA C 58.23 0.50 1 33 . 3 GLN CB C 31.20 0.50 1 34 . 3 GLN CG C 35.069 0.50 2 35 . 3 GLN N N 121.039 0.25 1 36 . 3 GLN NE2 N 111.714 0.25 1 37 . 4 VAL H H 7.745 0.03 1 38 . 4 VAL HA H 4.691 0.03 1 39 . 4 VAL HB H 1.635 0.03 1 40 . 4 VAL HG1 H 0.82 0.03 2 41 . 4 VAL HG2 H 0.34 0.03 2 42 . 4 VAL C C 175.09 0.50 1 43 . 4 VAL CA C 62.42 0.50 1 44 . 4 VAL CB C 34.82 0.50 1 45 . 4 VAL CG1 C 22.236 0.50 1 46 . 4 VAL CG2 C 22.236 0.50 1 47 . 4 VAL N N 118.126 0.25 1 48 . 5 ARG H H 9.293 0.03 1 49 . 5 ARG HA H 4.806 0.03 1 50 . 5 ARG HB2 H 1.800 0.03 1 51 . 5 ARG HB3 H 1.800 0.03 1 52 . 5 ARG HG2 H 1.526 0.03 1 53 . 5 ARG HG3 H 1.526 0.03 1 54 . 5 ARG HD2 H 3.26 0.03 2 55 . 5 ARG HD3 H 3.17 0.03 2 56 . 5 ARG C C 175.18 0.50 1 57 . 5 ARG CA C 55.35 0.50 1 58 . 5 ARG CB C 33.04 0.50 1 59 . 5 ARG CG C 27.617 0.50 1 60 . 5 ARG CD C 43.601 0.50 1 61 . 5 ARG N N 125.891 0.25 1 62 . 6 GLN H H 9.083 0.03 1 63 . 6 GLN HA H 5.274 0.03 1 64 . 6 GLN HB2 H 1.967 0.03 2 65 . 6 GLN HB3 H 2.387 0.03 2 66 . 6 GLN HG2 H 2.27 0.03 2 67 . 6 GLN HG3 H 2.57 0.03 2 68 . 6 GLN HE21 H 9.151 0.03 1 69 . 6 GLN HE22 H 7.436 0.03 1 70 . 6 GLN C C 175.29 0.50 1 71 . 6 GLN CA C 55.77 0.50 1 72 . 6 GLN CB C 34.21 0.50 1 73 . 6 GLN CG C 39.331 0.50 1 74 . 6 GLN N N 123.387 0.25 1 75 . 6 GLN NE2 N 115.368 0.25 1 76 . 7 SER H H 8.295 0.03 1 77 . 7 SER HA H 4.54 0.03 1 78 . 7 SER HB2 H 3.78 0.03 2 79 . 7 SER HB3 H 3.90 0.03 2 80 . 7 SER C C 171.841 0.50 1 81 . 7 SER CA C 56.12 0.50 1 82 . 7 SER CB C 65.04 0.50 1 83 . 7 SER N N 115.303 0.25 1 84 . 8 PRO HA H 5.10 0.03 1 85 . 8 PRO HB2 H 2.63 0.03 1 86 . 8 PRO HB3 H 2.63 0.03 1 87 . 8 PRO HG2 H 1.59 0.03 2 88 . 8 PRO HG3 H 2.16 0.03 2 89 . 8 PRO HD2 H 3.73 0.03 1 90 . 8 PRO HD3 H 3.73 0.03 1 91 . 8 PRO CA C 62.7 0.50 1 92 . 8 PRO CB C 34.8 0.50 1 93 . 8 PRO CG C 26.1 0.50 1 94 . 8 PRO CD C 49.0 0.50 1 95 . 9 GLN HA H 4.41 0.03 1 96 . 9 GLN HB2 H 2.187 0.03 1 97 . 9 GLN HB3 H 2.187 0.03 1 98 . 9 GLN HG2 H 2.525 0.03 1 99 . 9 GLN HG3 H 2.525 0.03 1 100 . 9 GLN HE21 H 7.642 0.03 2 101 . 9 GLN HE22 H 6.88 0.03 2 102 . 9 GLN C C 176.94 0.50 1 103 . 9 GLN CA C 59.55 0.50 1 104 . 9 GLN CB C 29.13 0.50 1 105 . 9 GLN CG C 34.845 0.50 1 106 . 9 GLN NE2 N 112.576 0.50 1 107 . 10 SER H H 7.808 0.03 1 108 . 10 SER HA H 5.295 0.03 1 109 . 10 SER HB2 H 3.812 0.03 1 110 . 10 SER HB3 H 3.812 0.03 1 111 . 10 SER C C 171.74 0.50 1 112 . 10 SER CA C 56.62 0.50 1 113 . 10 SER CB C 65.28 0.50 1 114 . 10 SER N N 111.548 0.25 1 115 . 11 LEU H H 8.909 0.03 1 116 . 11 LEU HA H 4.732 0.03 1 117 . 11 LEU HB2 H 1.326 0.03 2 118 . 11 LEU HB3 H 1.611 0.03 1 119 . 11 LEU HG H 0.83 0.03 1 120 . 11 LEU HD1 H 0.995 0.03 1 121 . 11 LEU HD2 H 0.995 0.03 1 122 . 11 LEU C C 173.94 0.50 1 123 . 11 LEU CA C 54.74 0.50 1 124 . 11 LEU CB C 46.08 0.50 1 125 . 11 LEU CG C 26.15 0.50 1 126 . 11 LEU CD1 C 23.937 0.50 1 127 . 11 LEU CD2 C 23.937 0.50 1 128 . 11 LEU N N 125.531 0.25 1 129 . 12 THR H H 8.407 0.03 1 130 . 12 THR HA H 5.516 0.03 1 131 . 12 THR HB H 3.773 0.03 1 132 . 12 THR HG2 H 0.836 0.03 1 133 . 12 THR C C 174.01 0.50 1 134 . 12 THR CA C 60.80 0.50 1 135 . 12 THR CB C 70.55 0.50 1 136 . 12 THR CG2 C 21.474 0.50 1 137 . 12 THR N N 122.168 0.25 1 138 . 13 VAL H H 8.657 0.03 1 139 . 13 VAL HA H 4.645 0.03 1 140 . 13 VAL HB H 2.455 0.03 1 141 . 13 VAL HG1 H 0.701 0.03 2 142 . 13 VAL HG2 H 0.812 0.03 2 143 . 13 VAL C C 173.8 0.50 1 144 . 13 VAL CA C 58.69 0.50 1 145 . 13 VAL CB C 35.39 0.50 1 146 . 13 VAL CG1 C 19.946 0.50 2 147 . 13 VAL CG2 C 21.575 0.50 2 148 . 13 VAL N N 118.866 0.25 1 149 . 14 TRP H H 8.555 0.03 1 150 . 14 TRP HA H 5.132 0.03 1 151 . 14 TRP HB2 H 2.897 0.03 2 152 . 14 TRP HB3 H 3.413 0.03 2 153 . 14 TRP HD1 H 7.48 0.03 1 154 . 14 TRP HE1 H 10.055 0.03 1 155 . 14 TRP HE3 H 7.89 0.03 1 156 . 14 TRP HZ2 H 7.497 0.03 1 157 . 14 TRP HZ3 H 7.209 0.03 1 158 . 14 TRP HH2 H 7.24 0.03 1 159 . 14 TRP C C 176.04 0.50 1 160 . 14 TRP CA C 56.22 0.50 1 161 . 14 TRP CB C 31.28 0.50 1 162 . 14 TRP CD1 C 128.22 0.50 1 163 . 14 TRP CE3 C 122.40 0.50 1 164 . 14 TRP CZ2 C 114.327 0.50 1 165 . 14 TRP CZ3 C 122.43 0.50 1 166 . 14 TRP CH2 C 124.63 0.50 1 167 . 14 TRP N N 121.342 0.25 1 168 . 14 TRP NE1 N 128.047 0.25 1 169 . 15 GLU H H 8.579 0.03 1 170 . 15 GLU HA H 3.772 0.03 1 171 . 15 GLU HB2 H 2.048 0.03 2 172 . 15 GLU HB3 H 1.972 0.03 2 173 . 15 GLU HG2 H 2.283 0.03 2 174 . 15 GLU HG3 H 2.485 0.03 2 175 . 15 GLU C C 177.08 0.50 1 176 . 15 GLU CA C 57.62 0.50 1 177 . 15 GLU CB C 30.15 0.50 1 178 . 15 GLU CG C 35.632 0.50 1 179 . 15 GLU N N 120.668 0.25 1 180 . 16 GLY H H 9.739 0.03 1 181 . 16 GLY HA2 H 4.508 0.03 2 182 . 16 GLY HA3 H 3.813 0.03 2 183 . 16 GLY C C 175.72 0.50 1 184 . 16 GLY CA C 44.76 0.50 1 185 . 16 GLY N N 116.06 0.25 1 186 . 17 GLU H H 8.431 0.03 1 187 . 17 GLU HA H 4.433 0.03 1 188 . 17 GLU HB2 H 2.366 0.03 2 189 . 17 GLU HB3 H 2.037 0.03 2 190 . 17 GLU HG2 H 2.583 0.03 2 191 . 17 GLU HG3 H 2.270 0.03 2 192 . 17 GLU C C 177.11 0.50 1 193 . 17 GLU CA C 56.76 0.50 1 194 . 17 GLU CB C 31.11 0.50 1 195 . 17 GLU CG C 38.417 0.50 1 196 . 17 GLU N N 120.917 0.25 1 197 . 18 THR H H 8.869 0.03 1 198 . 18 THR HA H 5.235 0.03 1 199 . 18 THR HB H 3.988 0.03 1 200 . 18 THR HG2 H 0.935 0.03 1 201 . 18 THR C C 173.95 0.50 1 202 . 18 THR CA C 61.76 0.50 1 203 . 18 THR CB C 69.53 0.50 1 204 . 18 THR CG2 C 21.147 0.50 1 205 . 18 THR N N 119.322 0.25 1 206 . 19 ALA H H 8.724 0.03 1 207 . 19 ALA HA H 4.411 0.03 1 208 . 19 ALA HB H 1.113 0.03 1 209 . 19 ALA C C 175.09 0.50 1 210 . 19 ALA CA C 50.61 0.50 1 211 . 19 ALA CB C 21.29 0.50 1 212 . 19 ALA N N 132.016 0.25 1 213 . 20 ILE H H 7.507 0.03 1 214 . 20 ILE HA H 4.322 0.03 1 215 . 20 ILE HB H 1.378 0.03 1 216 . 20 ILE HG12 H 0.976 0.03 2 217 . 20 ILE HG13 H -0.42 0.03 2 218 . 20 ILE HG2 H 0.50 0.03 1 219 . 20 ILE HD1 H 0.52 0.03 1 220 . 20 ILE C C 173.49 0.50 1 221 . 20 ILE CA C 61.66 0.50 1 222 . 20 ILE CB C 39.1 0.50 1 223 . 20 ILE CG1 C 26.601 0.50 1 224 . 20 ILE CG2 C 16.9 0.50 1 225 . 20 ILE CD1 C 13.62 0.50 1 226 . 20 ILE N N 121.217 0.25 1 227 . 21 LEU H H 8.941 0.03 1 228 . 21 LEU HA H 4.638 0.03 1 229 . 21 LEU HB2 H 1.551 0.03 2 230 . 21 LEU HB3 H 2.384 0.03 2 231 . 21 LEU HG H 1.492 0.03 1 232 . 21 LEU HD1 H 0.727 0.03 2 233 . 21 LEU HD2 H 0.492 0.03 2 234 . 21 LEU C C 175.84 0.50 1 235 . 21 LEU CA C 54.93 0.50 1 236 . 21 LEU CB C 42.51 0.50 1 237 . 21 LEU CG C 29.614 0.50 1 238 . 21 LEU CD1 C 27.121 0.50 2 239 . 21 LEU CD2 C 25.589 0.50 2 240 . 21 LEU N N 128.477 0.25 1 241 . 22 ASN H H 8.634 0.03 1 242 . 22 ASN HA H 5.643 0.03 1 243 . 22 ASN HB2 H 2.909 0.03 2 244 . 22 ASN HB3 H 3.091 0.03 2 245 . 22 ASN HD21 H 7.167 0.03 1 246 . 22 ASN HD22 H 6.775 0.03 1 247 . 22 ASN C C 175.85 0.50 1 248 . 22 ASN CA C 53.85 0.50 1 249 . 22 ASN CB C 42.24 0.50 1 250 . 22 ASN CG C 176.538 0.50 1 251 . 22 ASN N N 118.082 0.25 1 252 . 22 ASN ND2 N 113.342 0.25 1 253 . 23 CYS H H 9.344 0.03 1 254 . 23 CYS HA H 5.414 0.03 1 255 . 23 CYS HB2 H 3.30 0.03 2 256 . 23 CYS HB3 H 3.234 0.03 2 257 . 23 CYS C C 171.53 0.50 1 258 . 23 CYS CA C 54.71 0.50 1 259 . 23 CYS CB C 43.60 0.50 1 260 . 23 CYS N N 123.371 0.25 1 261 . 24 SER H H 9.376 0.03 1 262 . 24 SER HA H 5.451 0.03 1 263 . 24 SER HB2 H 4.00 0.03 2 264 . 24 SER HB3 H 3.97 0.03 2 265 . 24 SER C C 171.78 0.50 1 266 . 24 SER CA C 57.69 0.50 1 267 . 24 SER CB C 66.42 0.50 1 268 . 24 SER N N 122.342 0.25 1 269 . 25 TYR H H 7.970 0.03 1 270 . 25 TYR HA H 5.809 0.03 1 271 . 25 TYR HB2 H 2.982 0.03 2 272 . 25 TYR HB3 H 3.387 0.03 2 273 . 25 TYR C C 174.12 0.50 1 274 . 25 TYR CA C 55.54 0.50 1 275 . 25 TYR CB C 41.81 0.50 1 276 . 25 TYR N N 116.93 0.25 1 277 . 26 GLU H H 8.457 0.03 1 278 . 26 GLU HA H 4.467 0.03 1 279 . 26 GLU HB2 H 1.879 0.03 2 280 . 26 GLU HB3 H 2.167 0.03 2 281 . 26 GLU HG2 H 2.328 0.03 2 282 . 26 GLU HG3 H 2.234 0.03 2 283 . 26 GLU C C 176.86 0.50 1 284 . 26 GLU CA C 56.59 0.50 1 285 . 26 GLU CB C 32.44 0.50 1 286 . 26 GLU CG C 35.996 0.50 1 287 . 26 GLU N N 115.306 0.25 1 288 . 27 ASN H H 7.028 0.03 1 289 . 27 ASN HA H 4.537 0.03 1 290 . 27 ASN HB2 H 1.345 0.03 2 291 . 27 ASN HB3 H 2.166 0.03 2 292 . 27 ASN HD21 H 6.874 0.03 1 293 . 27 ASN HD22 H 6.826 0.03 1 294 . 27 ASN C C 175.74 0.50 1 295 . 27 ASN CA C 53.01 0.50 1 296 . 27 ASN CB C 37.80 0.50 1 297 . 27 ASN N N 117.039 0.25 1 298 . 27 ASN ND2 N 110.841 0.25 1 299 . 28 SER H H 8.927 0.03 1 300 . 28 SER HA H 4.337 0.03 1 301 . 28 SER HB2 H 4.10 0.03 2 302 . 28 SER HB3 H 4.02 0.03 2 303 . 28 SER C C 174.66 0.50 1 304 . 28 SER CA C 61.00 0.50 1 305 . 28 SER CB C 63.52 0.50 1 306 . 28 SER N N 121.082 0.25 1 307 . 29 ALA H H 8.303 0.03 1 308 . 29 ALA HA H 4.350 0.03 1 309 . 29 ALA HB H 1.363 0.03 1 310 . 29 ALA C C 178.45 0.50 1 311 . 29 ALA CA C 52.52 0.50 1 312 . 29 ALA CB C 19.15 0.50 1 313 . 29 ALA N N 121.951 0.25 1 314 . 30 PHE H H 7.380 0.03 1 315 . 30 PHE HA H 4.244 0.03 1 316 . 30 PHE HB2 H 2.402 0.03 2 317 . 30 PHE HB3 H 3.005 0.03 2 318 . 30 PHE HD1 H 6.97 0.03 1 319 . 30 PHE HD2 H 6.97 0.03 1 320 . 30 PHE HE1 H 6.682 0.03 1 321 . 30 PHE HE2 H 6.682 0.03 1 322 . 30 PHE C C 174.97 0.50 1 323 . 30 PHE CA C 55.8 0.50 1 324 . 30 PHE CB C 37.86 0.50 1 325 . 30 PHE CD1 C 130.17 0.50 1 326 . 30 PHE CD2 C 130.17 0.50 1 327 . 30 PHE CE1 C 130.656 0.50 1 328 . 30 PHE CE2 C 130.656 0.50 1 329 . 30 PHE N N 116.32 0.25 1 330 . 31 ASP H H 8.426 0.03 1 331 . 31 ASP HA H 4.96 0.03 1 332 . 31 ASP HB2 H 2.605 0.03 2 333 . 31 ASP HB3 H 2.910 0.03 2 334 . 31 ASP C C 173.33 0.50 1 335 . 31 ASP CA C 53.98 0.50 1 336 . 31 ASP CB C 44.81 0.50 1 337 . 31 ASP N N 120.079 0.25 1 338 . 32 TYR H H 7.399 0.03 1 339 . 32 TYR HA H 5.04 0.03 1 340 . 32 TYR HB2 H 2.449 0.03 2 341 . 32 TYR HB3 H 2.723 0.03 2 342 . 32 TYR HD1 H 6.92 0.03 1 343 . 32 TYR HD2 H 6.92 0.03 1 344 . 32 TYR HE1 H 6.68 0.03 1 345 . 32 TYR HE2 H 6.68 0.03 1 346 . 32 TYR C C 172.48 0.50 1 347 . 32 TYR CA C 55.97 0.50 1 348 . 32 TYR CB C 40.32 0.50 1 349 . 32 TYR CD1 C 133.27 0.50 1 350 . 32 TYR CD2 C 133.27 0.50 1 351 . 32 TYR CE1 C 117.62 0.50 1 352 . 32 TYR CE2 C 117.62 0.50 1 353 . 32 TYR N N 121.061 0.25 1 354 . 33 PHE H H 7.973 0.03 1 355 . 33 PHE HA H 5.024 0.03 1 356 . 33 PHE HB2 H 2.81 0.03 1 357 . 33 PHE HB3 H 2.81 0.03 1 358 . 33 PHE C C 173.089 0.50 1 359 . 33 PHE CA C 54.56 0.50 1 360 . 33 PHE CB C 40.32 0.50 1 361 . 33 PHE N N 122.488 0.25 1 362 . 34 PRO HA H 4.396 0.03 1 363 . 34 PRO HB2 H 1.350 0.03 2 364 . 34 PRO HB3 H 1.531 0.03 2 365 . 34 PRO HG2 H 2.04 0.03 2 366 . 34 PRO HG3 H 2.12 0.03 2 367 . 34 PRO HD2 H 3.84 0.03 2 368 . 34 PRO HD3 H 3.79 0.03 2 369 . 34 PRO C C 174.46 0.50 1 370 . 34 PRO CA C 61.29 0.50 1 371 . 34 PRO CB C 32.55 0.50 1 372 . 34 PRO CG C 27.22 0.50 1 373 . 34 PRO CD C 50.29 0.50 1 374 . 35 TRP H H 8.688 0.03 1 375 . 35 TRP HA H 5.558 0.03 1 376 . 35 TRP HB2 H 2.963 0.03 1 377 . 35 TRP HB3 H 2.963 0.03 1 378 . 35 TRP HD1 H 7.15 0.03 1 379 . 35 TRP HE1 H 7.658 0.03 1 380 . 35 TRP HE3 H 7.33 0.03 1 381 . 35 TRP HZ2 H 7.07 0.03 1 382 . 35 TRP HZ3 H 6.903 0.03 1 383 . 35 TRP HH2 H 6.91 0.03 1 384 . 35 TRP C C 176.29 0.50 1 385 . 35 TRP CA C 55.40 0.50 1 386 . 35 TRP CB C 30.13 0.50 1 387 . 35 TRP CD1 C 125.67 0.50 1 388 . 35 TRP CE3 C 120.65 0.05 1 389 . 35 TRP CZ2 C 114.226 0.50 1 390 . 35 TRP CZ3 C 122.027 0.50 1 391 . 35 TRP CH2 C 124.76 0.50 1 392 . 35 TRP N N 116.402 0.25 1 393 . 35 TRP NE1 N 121.65 0.25 1 394 . 36 TYR H H 9.412 0.03 1 395 . 36 TYR HA H 5.157 0.03 1 396 . 36 TYR HB2 H 2.851 0.03 2 397 . 36 TYR HB3 H 2.714 0.03 2 398 . 36 TYR HD1 H 6.40 0.03 1 399 . 36 TYR HD2 H 6.40 0.03 1 400 . 36 TYR HE1 H 6.33 0.03 1 401 . 36 TYR HE2 H 6.33 0.03 1 402 . 36 TYR C C 174.62 0.50 1 403 . 36 TYR CA C 56.41 0.50 1 404 . 36 TYR CB C 43.484 0.50 1 405 . 36 TYR CD1 C 132.39 0.50 3 406 . 36 TYR CD2 C 132.89 0.50 3 407 . 36 TYR CE1 C 118.28 0.50 1 408 . 36 TYR CE2 C 118.28 0.50 1 409 . 36 TYR N N 118.882 0.25 1 410 . 37 GLN H H 9.357 0.03 1 411 . 37 GLN HA H 4.349 0.03 1 412 . 37 GLN HB2 H 1.49 0.03 2 413 . 37 GLN HB3 H 1.934 0.03 2 414 . 37 GLN HG2 H 1.06 0.03 2 415 . 37 GLN HG3 H 0.82 0.03 2 416 . 37 GLN HE21 H 7.586 0.03 1 417 . 37 GLN HE22 H 7.41 0.03 1 418 . 37 GLN C C 174.16 0.50 1 419 . 37 GLN CA C 54.12 0.50 1 420 . 37 GLN CB C 34.16 0.50 1 421 . 37 GLN CG C 34.3 0.50 1 422 . 37 GLN N N 122.716 0.25 1 423 . 37 GLN NE2 N 113.23 0.25 1 424 . 38 GLN H H 9.296 0.03 1 425 . 38 GLN HA H 4.826 0.03 1 426 . 38 GLN HB2 H 1.439 0.03 2 427 . 38 GLN HB3 H 2.296 0.03 2 428 . 38 GLN HE21 H 7.461 0.03 1 429 . 38 GLN HE22 H 6.892 0.03 1 430 . 38 GLN C C 174.74 0.50 1 431 . 38 GLN CA C 54.57 0.50 1 432 . 38 GLN CB C 32.59 0.50 1 433 . 38 GLN N N 128.149 0.25 1 434 . 38 GLN NE2 N 113.246 0.25 1 435 . 39 PHE H H 9.005 0.03 1 436 . 39 PHE HA H 4.826 0.03 1 437 . 39 PHE HB2 H 2.56 0.03 2 438 . 39 PHE HB3 H 3.38 0.03 2 439 . 39 PHE HD1 H 7.44 0.03 1 440 . 39 PHE HD2 H 7.44 0.03 1 441 . 39 PHE C C 174.53 0.50 1 442 . 39 PHE CA C 57.25 0.50 1 443 . 39 PHE CB C 37.776 0.50 1 444 . 39 PHE CD1 C 131.35 0.50 1 445 . 39 PHE CD2 C 131.35 0.50 1 446 . 39 PHE N N 131.753 0.25 1 447 . 40 PRO HA H 4.368 0.03 1 448 . 40 PRO HB2 H 1.956 0.03 2 449 . 40 PRO HB3 H 2.331 0.03 2 450 . 40 PRO HG2 H 2.13 0.03 2 451 . 40 PRO HG3 H 2.28 0.03 2 452 . 40 PRO HD2 H 4.07 0.03 2 453 . 40 PRO HD3 H 3.97 0.03 2 454 . 40 PRO C C 178.12 0.50 1 455 . 40 PRO CA C 64.44 0.50 1 456 . 40 PRO CB C 31.74 0.50 1 457 . 40 PRO CG C 28.1 0.50 1 458 . 40 PRO CD C 50.76 0.50 1 459 . 41 GLY H H 8.716 0.03 1 460 . 41 GLY HA2 H 3.73 0.03 2 461 . 41 GLY HA3 H 4.231 0.03 2 462 . 41 GLY C C 173.78 0.50 1 463 . 41 GLY CA C 45.7 0.50 1 464 . 41 GLY N N 112.496 0.25 1 465 . 42 GLU H H 8.077 0.03 1 466 . 42 GLU HA H 4.818 0.03 1 467 . 42 GLU HB2 H 2.139 0.03 2 468 . 42 GLU HB3 H 2.387 0.03 2 469 . 42 GLU HG2 H 2.21 0.03 2 470 . 42 GLU HG3 H 2.32 0.03 2 471 . 42 GLU C C 176.41 0.50 1 472 . 42 GLU CA C 54.33 0.50 1 473 . 42 GLU CB C 33.43 0.50 1 474 . 42 GLU CG C 35.957 0.50 1 475 . 42 GLU N N 119.548 0.25 1 476 . 43 GLY H H 8.509 0.03 1 477 . 43 GLY HA2 H 3.742 0.03 2 478 . 43 GLY HA3 H 4.448 0.03 2 479 . 43 GLY CA C 44.047 0.50 1 480 . 43 GLY N N 106.069 0.25 1 481 . 44 PRO HA H 4.508 0.03 1 482 . 44 PRO HB2 H 1.862 0.03 2 483 . 44 PRO HB3 H 1.926 0.03 2 484 . 44 PRO HG2 H 1.79 0.03 2 485 . 44 PRO HG3 H 1.58 0.03 2 486 . 44 PRO HD2 H 3.45 0.03 2 487 . 44 PRO HD3 H 3.57 0.03 2 488 . 44 PRO C C 175.91 0.50 1 489 . 44 PRO CA C 63.08 0.50 1 490 . 44 PRO CB C 32.02 0.50 1 491 . 44 PRO CG C 26.973 0.50 1 492 . 44 PRO CD C 49.352 0.50 1 493 . 45 ALA H H 8.895 0.03 1 494 . 45 ALA HA H 4.952 0.03 1 495 . 45 ALA HB H 1.568 0.03 1 496 . 45 ALA C C 176.66 0.50 1 497 . 45 ALA CA C 50.85 0.50 1 498 . 45 ALA CB C 21.97 0.50 1 499 . 45 ALA N N 126.371 0.25 1 500 . 46 LEU H H 8.813 0.03 1 501 . 46 LEU HA H 3.156 0.03 1 502 . 46 LEU HB2 H 1.172 0.03 2 503 . 46 LEU HB3 H 1.607 0.03 2 504 . 46 LEU HG H 1.07 0.03 1 505 . 46 LEU HD1 H 0.717 0.03 2 506 . 46 LEU HD2 H 0.450 0.03 2 507 . 46 LEU C C 175.63 0.50 1 508 . 46 LEU CA C 57.1 0.50 1 509 . 46 LEU CB C 41.57 0.50 1 510 . 46 LEU CG C 27.159 0.50 1 511 . 46 LEU CD1 C 25.581 0.50 2 512 . 46 LEU CD2 C 24.227 0.50 2 513 . 46 LEU N N 126.585 0.25 1 514 . 47 LEU H H 9.125 0.03 1 515 . 47 LEU HA H 4.40 0.03 1 516 . 47 LEU HB2 H 1.179 0.03 2 517 . 47 LEU HB3 H 1.527 0.03 2 518 . 47 LEU HG H 0.89 0.03 1 519 . 47 LEU HD1 H 0.37 0.03 2 520 . 47 LEU HD2 H 0.54 0.03 2 521 . 47 LEU C C 175.00 0.50 1 522 . 47 LEU CA C 55.92 0.50 1 523 . 47 LEU CB C 45.90 0.50 1 524 . 47 LEU CG C 26.33 0.50 1 525 . 47 LEU CD1 C 21.532 0.50 2 526 . 47 LEU CD2 C 26.33 0.50 2 527 . 47 LEU N N 130.525 0.25 1 528 . 48 ILE H H 7.425 0.03 1 529 . 48 ILE HA H 4.463 0.03 1 530 . 48 ILE HB H 1.956 0.03 1 531 . 48 ILE HG12 H 1.05 0.03 2 532 . 48 ILE HG13 H 1.96 0.03 2 533 . 48 ILE HG2 H 0.57 0.03 1 534 . 48 ILE HD1 H 0.735 0.03 1 535 . 48 ILE C C 170.856 0.50 1 536 . 48 ILE CA C 59.9594 0.50 1 537 . 48 ILE CB C 39.2655 0.50 1 538 . 48 ILE CG1 C 27.4 0.50 1 539 . 48 ILE CG2 C 14.3 0.50 1 540 . 48 ILE CD1 C 15.65 0.50 1 541 . 48 ILE N N 114.65 0.25 1 542 . 49 SER H H 8.303 0.03 1 543 . 49 SER HA H 5.312 0.03 1 544 . 49 SER HB2 H 3.483 0.03 2 545 . 49 SER HB3 H 3.559 0.03 2 546 . 49 SER C C 170.81 0.50 1 547 . 49 SER CA C 57.21 0.50 1 548 . 49 SER CB C 67.73 0.50 1 549 . 49 SER N N 119.015 0.25 1 550 . 50 ILE H H 7.568 0.03 1 551 . 50 ILE HA H 4.63 0.03 1 552 . 50 ILE HB H 1.47 0.03 1 553 . 50 ILE HG12 H 1.76 0.03 2 554 . 50 ILE HG13 H 1.57 0.03 2 555 . 50 ILE HG2 H 0.79 0.03 1 556 . 50 ILE HD1 H 0.56 0.03 1 557 . 50 ILE C C 171.5 0.50 1 558 . 50 ILE CA C 60.20 0.50 1 559 . 50 ILE CB C 43.73 0.50 1 560 . 50 ILE CG1 C 28.832 0.50 1 561 . 50 ILE CG2 C 16.105 0.50 1 562 . 50 ILE CD1 C 14.9 0.50 1 563 . 50 ILE N N 117.746 0.25 1 564 . 51 LEU H H 7.669 0.03 1 565 . 51 LEU HA H 5.535 0.03 1 566 . 51 LEU HB2 H 1.74 0.03 2 567 . 51 LEU HB3 H 1.83 0.03 2 568 . 51 LEU HG H 1.77 0.03 1 569 . 51 LEU HD1 H 0.833 0.03 2 570 . 51 LEU HD2 H 0.95 0.03 2 571 . 51 LEU C C 179.05 0.50 1 572 . 51 LEU CA C 53.36 0.50 1 573 . 51 LEU CB C 44.93 0.50 1 574 . 51 LEU CG C 27.572 0.50 1 575 . 51 LEU CD1 C 25.209 0.50 2 576 . 51 LEU CD2 C 23.935 0.50 2 577 . 51 LEU N N 124.144 0.25 1 578 . 52 SER H H 8.526 0.03 1 579 . 52 SER HA H 3.753 0.03 1 580 . 52 SER HB2 H 4.303 0.03 2 581 . 52 SER HB3 H 4.021 0.03 2 582 . 52 SER C C 174.37 0.50 1 583 . 52 SER CA C 60.42 0.50 1 584 . 52 SER CB C 64.18 0.50 1 585 . 52 SER N N 112.918 0.25 1 586 . 53 VAL H H 6.766 0.03 1 587 . 53 VAL HA H 4.293 0.03 1 588 . 53 VAL HB H 2.410 0.03 1 589 . 53 VAL HG1 H 1.406 0.03 2 590 . 53 VAL HG2 H 0.970 0.03 2 591 . 53 VAL C C 175.824 0.50 1 592 . 53 VAL CA C 62.2569 0.50 1 593 . 53 VAL CB C 31.4757 0.50 1 594 . 53 VAL CG1 C 21.25 0.50 2 595 . 53 VAL CG2 C 19.25 0.50 2 596 . 53 VAL N N 113.40 0.25 1 597 . 54 SER H H 8.303 0.03 1 598 . 54 SER HA H 4.868 0.03 1 599 . 54 SER HB2 H 3.803 0.03 2 600 . 54 SER HB3 H 3.959 0.03 2 601 . 54 SER C C 171.89 0.50 1 602 . 54 SER CA C 57.5 0.50 1 603 . 54 SER CB C 65.2 0.50 1 604 . 54 SER N N 119.015 0.25 1 605 . 55 ASN H H 8.457 0.03 1 606 . 55 ASN HA H 5.297 0.03 1 607 . 55 ASN HB2 H 2.996 0.03 2 608 . 55 ASN HB3 H 3.185 0.03 2 609 . 55 ASN HD21 H 7.672 0.03 1 610 . 55 ASN HD22 H 6.988 0.03 1 611 . 55 ASN C C 175.76 0.50 1 612 . 55 ASN CA C 53.66 0.50 1 613 . 55 ASN CB C 39.84 0.50 1 614 . 55 ASN CG C 177.289 0.50 1 615 . 55 ASN N N 116.135 0.25 1 616 . 55 ASN ND2 N 112.322 0.25 1 617 . 56 LYS H H 7.804 0.03 1 618 . 56 LYS HA H 5.21 0.03 1 619 . 56 LYS HB2 H 1.623 0.03 1 620 . 56 LYS HB3 H 1.623 0.03 1 621 . 56 LYS HG2 H 0.943 0.03 2 622 . 56 LYS HG3 H 0.832 0.03 2 623 . 56 LYS HD2 H 1.536 0.03 1 624 . 56 LYS HD3 H 1.536 0.03 1 625 . 56 LYS HE2 H 2.72 0.03 2 626 . 56 LYS HE3 H 2.74 0.03 2 627 . 56 LYS C C 174.65 0.50 1 628 . 56 LYS CA C 55.53 0.50 1 629 . 56 LYS CB C 35.58 0.50 1 630 . 56 LYS CG C 24.474 0.50 1 631 . 56 LYS CD C 29.768 0.50 1 632 . 56 LYS CE C 41.9 0.50 1 633 . 56 LYS N N 120.618 0.25 1 634 . 57 LYS H H 8.558 0.03 1 635 . 57 LYS HA H 4.599 0.03 1 636 . 57 LYS HB2 H 1.770 0.03 1 637 . 57 LYS HB3 H 1.770 0.03 1 638 . 57 LYS HG2 H 1.71 0.03 2 639 . 57 LYS HG3 H 1.32 0.03 2 640 . 57 LYS HD2 H 1.91 0.03 1 641 . 57 LYS HD3 H 1.91 0.03 1 642 . 57 LYS HE2 H 3.12 0.03 1 643 . 57 LYS HE3 H 3.12 0.03 1 644 . 57 LYS C C 173.09 0.50 1 645 . 57 LYS CA C 55.42 0.50 1 646 . 57 LYS CB C 35.61 0.50 1 647 . 57 LYS CG C 24.625 0.50 1 648 . 57 LYS CD C 28.796 0.50 1 649 . 57 LYS CE C 42.429 0.50 1 650 . 57 LYS N N 125.442 0.25 1 651 . 58 GLU H H 8.803 0.03 1 652 . 58 GLU HA H 5.01 0.03 1 653 . 58 GLU HB2 H 1.795 0.03 2 654 . 58 GLU HB3 H 1.990 0.03 2 655 . 58 GLU HG2 H 2.089 0.03 1 656 . 58 GLU HG3 H 2.089 0.03 1 657 . 58 GLU C C 175.42 0.50 1 658 . 58 GLU CA C 54.75 0.50 1 659 . 58 GLU CB C 33.55 0.50 1 660 . 58 GLU CG C 36.429 0.50 1 661 . 58 GLU N N 126.754 0.25 1 662 . 59 ASP H H 9.171 0.03 1 663 . 59 ASP HA H 4.71 0.03 1 664 . 59 ASP HB2 H 2.408 0.03 2 665 . 59 ASP HB3 H 2.950 0.03 2 666 . 59 ASP C C 175.73 0.50 1 667 . 59 ASP CA C 54.04 0.50 1 668 . 59 ASP CB C 42.45 0.50 1 669 . 59 ASP N N 124.709 0.25 1 670 . 60 GLY H H 8.870 0.03 1 671 . 60 GLY HA2 H 3.616 0.03 2 672 . 60 GLY HA3 H 4.093 0.03 2 673 . 60 GLY C C 175.99 0.50 1 674 . 60 GLY CA C 47.09 0.50 1 675 . 60 GLY N N 114.861 0.50 1 676 . 61 ARG H H 8.790 0.03 1 677 . 61 ARG HA H 4.05 0.03 1 678 . 61 ARG HB2 H 1.153 0.03 2 679 . 61 ARG HB3 H 2.024 0.03 2 680 . 61 ARG C C 174.55 0.50 1 681 . 61 ARG CA C 57.61 0.50 1 682 . 61 ARG CB C 29.35 0.50 1 683 . 61 ARG CD C 42.539 0.50 1 684 . 61 ARG N N 126.441 0.25 1 685 . 62 PHE H H 7.964 0.03 1 686 . 62 PHE HA H 5.138 0.03 1 687 . 62 PHE HB2 H 2.608 0.03 2 688 . 62 PHE HB3 H 3.181 0.03 2 689 . 62 PHE HD1 H 7.22 0.03 1 690 . 62 PHE HD2 H 7.22 0.03 1 691 . 62 PHE C C 174.53 0.50 1 692 . 62 PHE CA C 56.89 0.50 1 693 . 62 PHE CB C 40.94 0.50 1 694 . 62 PHE CD1 C 131.99 0.50 1 695 . 62 PHE CD2 C 131.99 0.50 1 696 . 62 PHE N N 119.698 0.25 1 697 . 63 THR H H 8.685 0.03 1 698 . 63 THR HA H 5.162 0.03 1 699 . 63 THR HB H 3.537 0.03 1 700 . 63 THR HG2 H 0.222 0.03 1 701 . 63 THR C C 173.59 0.50 1 702 . 63 THR CA C 61.29 0.50 1 703 . 63 THR CB C 71.96 0.50 1 704 . 63 THR CG2 C 22.075 0.50 1 705 . 63 THR N N 117.422 0.25 1 706 . 64 ILE H H 8.914 0.03 1 707 . 64 ILE HA H 5.124 0.03 1 708 . 64 ILE HB H 1.402 0.03 1 709 . 64 ILE HG12 H 0.52 0.03 1 710 . 64 ILE HG13 H 0.52 0.03 1 711 . 64 ILE HG2 H 0.926 0.03 1 712 . 64 ILE HD1 H 0.772 0.03 1 713 . 64 ILE C C 174.79 0.50 1 714 . 64 ILE CA C 59.28 0.50 1 715 . 64 ILE CB C 41.18 0.50 1 716 . 64 ILE CG1 C 27.82 0.50 1 717 . 64 ILE CG2 C 19.349 0.50 1 718 . 64 ILE CD1 C 16.10 0.50 1 719 . 64 ILE N N 123.293 0.25 1 720 . 65 PHE H H 8.868 0.03 1 721 . 65 PHE HA H 4.94 0.03 1 722 . 65 PHE HB2 H 3.049 0.03 2 723 . 65 PHE HB3 H 2.718 0.03 2 724 . 65 PHE HD1 H 6.90 0.03 1 725 . 65 PHE HD2 H 6.90 0.03 1 726 . 65 PHE HE1 H 6.682 0.03 1 727 . 65 PHE HE2 H 6.682 0.03 1 728 . 65 PHE C C 174.93 0.50 1 729 . 65 PHE CA C 57.35 0.50 1 730 . 65 PHE CB C 41.31 0.50 1 731 . 65 PHE CD1 C 131.88 0.50 1 732 . 65 PHE CD2 C 131.88 0.50 1 733 . 65 PHE CE1 C 130.656 0.50 1 734 . 65 PHE CE2 C 130.656 0.50 1 735 . 65 PHE N N 124.133 0.25 1 736 . 66 PHE H H 8.689 0.03 1 737 . 66 PHE HA H 4.906 0.03 1 738 . 66 PHE HB2 H 2.687 0.03 2 739 . 66 PHE HB3 H 3.267 0.03 2 740 . 66 PHE HD1 H 7.15 0.03 1 741 . 66 PHE HD2 H 7.15 0.03 1 742 . 66 PHE C C 173.49 0.50 1 743 . 66 PHE CA C 57.13 0.50 1 744 . 66 PHE CB C 43.82 0.50 1 745 . 66 PHE CD1 C 131.13 0.50 1 746 . 66 PHE CD2 C 131.13 0.50 1 747 . 66 PHE N N 124.848 0.25 1 748 . 67 ASN H H 8.506 0.03 1 749 . 67 ASN HA H 4.724 0.03 1 750 . 67 ASN HB2 H 2.512 0.03 2 751 . 67 ASN HB3 H 2.972 0.03 2 752 . 67 ASN HD21 H 7.532 0.03 1 753 . 67 ASN HD22 H 6.746 0.03 1 754 . 67 ASN C C 173.62 0.50 1 755 . 67 ASN CA C 51.17 0.50 1 756 . 67 ASN CB C 39.01 0.50 1 757 . 67 ASN N N 127.997 0.25 1 758 . 67 ASN ND2 N 111.551 0.25 1 759 . 68 LYS H H 8.373 0.03 1 760 . 68 LYS HA H 3.849 0.03 1 761 . 68 LYS HB2 H 1.856 0.03 2 762 . 68 LYS HB3 H 1.987 0.03 2 763 . 68 LYS HG2 H 1.651 0.03 2 764 . 68 LYS HG3 H 1.562 0.03 2 765 . 68 LYS HD2 H 1.94 0.03 1 766 . 68 LYS HD3 H 1.94 0.03 1 767 . 68 LYS HE2 H 3.211 0.03 1 768 . 68 LYS HE3 H 3.211 0.03 1 769 . 68 LYS C C 178.89 0.50 1 770 . 68 LYS CA C 59.36 0.50 1 771 . 68 LYS CB C 33.33 0.50 1 772 . 68 LYS CG C 25.165 0.50 1 773 . 68 LYS CD C 29.927 0.50 1 774 . 68 LYS CE C 42.44 0.50 1 775 . 68 LYS N N 125.384 0.25 1 776 . 69 ARG H H 8.191 0.03 1 777 . 69 ARG HA H 4.011 0.03 1 778 . 69 ARG HB2 H 1.915 0.03 1 779 . 69 ARG HB3 H 1.915 0.03 1 780 . 69 ARG HG2 H 1.734 0.03 2 781 . 69 ARG HG3 H 1.64 0.03 2 782 . 69 ARG HD2 H 3.25 0.03 1 783 . 69 ARG HD3 H 3.25 0.03 1 784 . 69 ARG C C 178.22 0.50 1 785 . 69 ARG CA C 59.19 0.50 1 786 . 69 ARG CB C 30.07 0.50 1 787 . 69 ARG CG C 27.564 0.50 1 788 . 69 ARG CD C 42.321 0.50 1 789 . 69 ARG N N 117.814 0.25 1 790 . 70 GLU H H 7.141 0.03 1 791 . 70 GLU HA H 4.191 0.03 1 792 . 70 GLU HB2 H 1.332 0.03 2 793 . 70 GLU HB3 H 2.170 0.03 2 794 . 70 GLU HG2 H 2.16 0.03 2 795 . 70 GLU HG3 H 2.10 0.03 2 796 . 70 GLU C C 174.17 0.50 1 797 . 70 GLU CA C 55.49 0.50 1 798 . 70 GLU CB C 30.70 0.50 1 799 . 70 GLU CG C 36.991 0.50 1 800 . 70 GLU N N 114.178 0.25 1 801 . 71 LYS H H 7.689 0.03 1 802 . 71 LYS HA H 3.367 0.03 1 803 . 71 LYS HB2 H 0.307 0.03 1 804 . 71 LYS HB3 H 1.599 0.03 1 805 . 71 LYS HG2 H 1.15 0.03 1 806 . 71 LYS HG3 H 1.15 0.03 1 807 . 71 LYS HD2 H 1.45 0.03 2 808 . 71 LYS HD3 H 1.32 0.03 2 809 . 71 LYS HE2 H 2.91 0.03 1 810 . 71 LYS HE3 H 2.91 0.03 1 811 . 71 LYS C C 174.01 0.50 1 812 . 71 LYS CA C 57.92 0.50 1 813 . 71 LYS CB C 28.03 0.50 1 814 . 71 LYS CG C 24.999 0.50 1 815 . 71 LYS CD C 29.634 0.50 1 816 . 71 LYS CE C 41.77 0.50 1 817 . 71 LYS N N 118.601 0.25 1 818 . 72 LYS H H 7.518 0.03 1 819 . 72 LYS HA H 5.127 0.03 1 820 . 72 LYS HB2 H 1.571 0.03 2 821 . 72 LYS HB3 H 1.776 0.03 2 822 . 72 LYS HG2 H 1.383 0.03 2 823 . 72 LYS HG3 H 1.242 0.03 2 824 . 72 LYS HD2 H 1.578 0.03 1 825 . 72 LYS HD3 H 1.578 0.03 1 826 . 72 LYS HE2 H 2.863 0.03 1 827 . 72 LYS HE3 H 2.863 0.03 1 828 . 72 LYS C C 173.81 0.50 1 829 . 72 LYS CA C 54.93 0.50 1 830 . 72 LYS CB C 37.58 0.50 1 831 . 72 LYS CG C 24.852 0.50 1 832 . 72 LYS CD C 29.689 0.50 1 833 . 72 LYS CE C 42.0 0.50 1 834 . 72 LYS N N 113.809 0.25 1 835 . 73 LEU H H 9.438 0.03 1 836 . 73 LEU HA H 5.448 0.03 1 837 . 73 LEU HB2 H 1.904 0.03 1 838 . 73 LEU HB3 H 1.904 0.03 1 839 . 73 LEU HG H 0.902 0.03 1 840 . 73 LEU HD1 H 0.706 0.03 2 841 . 73 LEU HD2 H 0.915 0.03 2 842 . 73 LEU C C 175.57 0.50 1 843 . 73 LEU CA C 55.01 0.50 1 844 . 73 LEU CB C 45.88 0.50 1 845 . 73 LEU CG C 26.39 0.50 1 846 . 73 LEU CD1 C 26.482 0.50 2 847 . 73 LEU CD2 C 28.245 0.50 2 848 . 73 LEU N N 119.415 0.25 1 849 . 74 SER H H 9.071 0.03 1 850 . 74 SER HA H 5.755 0.03 1 851 . 74 SER HB2 H 3.717 0.03 2 852 . 74 SER HB3 H 3.994 0.03 2 853 . 74 SER C C 171.78 0.50 1 854 . 74 SER CA C 57.15 0.50 1 855 . 74 SER CB C 66.72 0.50 1 856 . 74 SER N N 114.375 0.25 1 857 . 75 LEU H H 9.053 0.03 1 858 . 75 LEU HA H 4.825 0.03 1 859 . 75 LEU HB2 H -0.896 0.03 2 860 . 75 LEU HB3 H 0.726 0.03 2 861 . 75 LEU HG H 0.91 0.03 1 862 . 75 LEU HD1 H 0.36 0.03 2 863 . 75 LEU HD2 H 0.21 0.03 2 864 . 75 LEU C C 174.49 0.50 1 865 . 75 LEU CA C 53.07 0.50 1 866 . 75 LEU CB C 42.53 0.50 1 867 . 75 LEU CG C 27.03 0.50 1 868 . 75 LEU CD1 C 23.65 0.50 2 869 . 75 LEU CD2 C 26.404 0.50 2 870 . 75 LEU N N 126.222 0.25 1 871 . 76 HIS H H 9.801 0.03 1 872 . 76 HIS HA H 5.454 0.03 1 873 . 76 HIS HB2 H 2.635 0.03 2 874 . 76 HIS HB3 H 3.136 0.03 2 875 . 76 HIS HD2 H 6.80 0.03 2 876 . 76 HIS HE1 H 7.44 0.03 1 877 . 76 HIS C C 174.96 0.50 1 878 . 76 HIS CA C 53.99 0.50 1 879 . 76 HIS CB C 32.47 0.50 1 880 . 76 HIS CD2 C 118.03 0.50 2 881 . 76 HIS CE1 C 136.98 0.50 2 882 . 76 HIS N N 126.588 0.25 1 883 . 77 ILE H H 9.104 0.03 1 884 . 77 ILE HA H 4.079 0.03 1 885 . 77 ILE HB H 1.634 0.03 1 886 . 77 ILE HG12 H 1.21 0.03 1 887 . 77 ILE HG13 H 1.21 0.03 1 888 . 77 ILE HG2 H 0.40 0.03 1 889 . 77 ILE HD1 H 0.31 0.03 1 890 . 77 ILE C C 174.78 0.50 1 891 . 77 ILE CA C 60.62 0.50 1 892 . 77 ILE CB C 38.80 0.50 1 893 . 77 ILE CG1 C 25.775 0.50 1 894 . 77 ILE CG2 C 16.346 0.50 1 895 . 77 ILE CD1 C 13.66 0.50 1 896 . 77 ILE N N 124.461 0.25 1 897 . 78 ALA H H 8.648 0.03 1 898 . 78 ALA HA H 4.381 0.03 1 899 . 78 ALA HB H 1.282 0.03 1 900 . 78 ALA C C 176.62 0.50 1 901 . 78 ALA CA C 51.34 0.50 1 902 . 78 ALA CB C 20.04 0.50 1 903 . 78 ALA N N 126.843 0.25 1 904 . 79 ASP H H 8.547 0.03 1 905 . 79 ASP HA H 3.989 0.03 1 906 . 79 ASP HB2 H 2.285 0.03 2 907 . 79 ASP HB3 H 2.794 0.03 2 908 . 79 ASP C C 176.05 0.50 1 909 . 79 ASP CA C 54.02 0.50 1 910 . 79 ASP CB C 39.93 0.50 1 911 . 79 ASP CG C 170.72 0.50 1 912 . 79 ASP N N 117.124 0.25 1 913 . 80 SER H H 7.412 0.03 1 914 . 80 SER HA H 3.809 0.03 1 915 . 80 SER HB2 H 3.73 0.03 1 916 . 80 SER HB3 H 3.73 0.03 1 917 . 80 SER C C 174.28 0.50 1 918 . 80 SER CA C 61.85 0.50 1 919 . 80 SER CB C 64.34 0.50 1 920 . 80 SER N N 110.913 0.25 1 921 . 81 GLN H H 9.373 0.03 1 922 . 81 GLN HA H 4.875 0.03 1 923 . 81 GLN HB2 H 1.78 0.03 2 924 . 81 GLN HB3 H 2.26 0.03 2 925 . 81 GLN HG2 H 2.48 0.03 2 926 . 81 GLN HG3 H 2.67 0.03 2 927 . 81 GLN HE21 H 7.722 0.03 1 928 . 81 GLN HE22 H 6.55 0.03 1 929 . 81 GLN C C 175.069 0.50 1 930 . 81 GLN CA C 52.35 0.50 1 931 . 81 GLN CB C 30.80 0.50 1 932 . 81 GLN CG C 32.7 0.50 1 933 . 81 GLN N N 120.992 0.25 1 934 . 81 GLN NE2 N 109.211 0.25 1 935 . 82 PRO HA H 4.463 0.03 1 936 . 82 PRO HB2 H 1.989 0.03 2 937 . 82 PRO HB3 H 2.492 0.03 2 938 . 82 PRO HG2 H 2.35 0.03 1 939 . 82 PRO HG3 H 2.35 0.03 1 940 . 82 PRO HD2 H 3.78 0.03 2 941 . 82 PRO HD3 H 3.61 0.03 2 942 . 82 PRO C C 179.27 0.50 1 943 . 82 PRO CA C 66.34 0.50 1 944 . 82 PRO CB C 31.99 0.50 1 945 . 82 PRO CG C 28.549 0.50 1 946 . 82 PRO CD C 50.52 0.50 1 947 . 83 GLY H H 8.603 0.03 1 948 . 83 GLY HA2 H 3.865 0.03 2 949 . 83 GLY HA3 H 4.224 0.03 2 950 . 83 GLY C C 174.41 0.50 1 951 . 83 GLY CA C 46.37 0.50 1 952 . 83 GLY N N 104.027 0.25 1 953 . 84 ASP H H 8.695 0.03 1 954 . 84 ASP HA H 4.894 0.03 1 955 . 84 ASP HB2 H 3.05 0.03 2 956 . 84 ASP HB3 H 2.99 0.03 2 957 . 84 ASP C C 177.89 0.50 1 958 . 84 ASP CA C 54.68 0.50 1 959 . 84 ASP CB C 41.34 0.50 1 960 . 84 ASP CG C 179.729 0.50 1 961 . 84 ASP N N 117.953 0.25 1 962 . 85 SER H H 8.073 0.03 1 963 . 85 SER HA H 4.484 0.03 1 964 . 85 SER HB2 H 4.248 0.03 1 965 . 85 SER HB3 H 4.248 0.03 1 966 . 85 SER C C 172.84 0.50 1 967 . 85 SER CA C 61.40 0.50 1 968 . 85 SER CB C 63.40 0.50 1 969 . 85 SER N N 117.975 0.25 1 970 . 86 ALA H H 8.578 0.03 1 971 . 86 ALA HA H 4.409 0.25 1 972 . 86 ALA HB H 0.729 0.25 1 973 . 86 ALA C C 175.71 0.50 1 974 . 86 ALA CA C 51.86 0.50 1 975 . 86 ALA CB C 19.91 0.50 1 976 . 86 ALA N N 127.055 0.25 1 977 . 87 THR H H 7.958 0.03 1 978 . 87 THR HA H 4.997 0.03 1 979 . 87 THR HB H 3.856 0.03 1 980 . 87 THR HG2 H 0.536 0.03 1 981 . 87 THR C C 172.88 0.50 1 982 . 87 THR CA C 62.79 0.50 1 983 . 87 THR CB C 69.08 0.50 1 984 . 87 THR CG2 C 22.539 0.50 1 985 . 87 THR N N 114.601 0.25 1 986 . 88 TYR H H 8.972 0.03 1 987 . 88 TYR HA H 5.369 0.03 1 988 . 88 TYR HB2 H 2.87 0.03 1 989 . 88 TYR HB3 H 2.87 0.03 1 990 . 88 TYR C C 176.29 0.50 1 991 . 88 TYR CA C 56.59 0.50 1 992 . 88 TYR CB C 41.88 0.50 1 993 . 88 TYR N N 124.909 0.25 1 994 . 89 PHE H H 9.909 0.03 1 995 . 89 PHE HA H 5.064 0.03 1 996 . 89 PHE HB2 H 2.882 0.03 2 997 . 89 PHE HB3 H 3.060 0.03 2 998 . 89 PHE C C 173.06 0.50 1 999 . 89 PHE CA C 57.59 0.50 1 1000 . 89 PHE CB C 43.25 0.50 1 1001 . 89 PHE N N 122.566 0.25 1 1002 . 90 CYS H H 7.513 0.03 1 1003 . 90 CYS HA H 3.208 0.03 1 1004 . 90 CYS HB2 H 1.805 0.03 1 1005 . 90 CYS HB3 H 1.805 0.03 1 1006 . 90 CYS C C 170.20 0.50 1 1007 . 90 CYS CA C 52.81 0.50 1 1008 . 90 CYS CB C 44.02 0.50 1 1009 . 90 CYS N N 120.707 0.25 1 1010 . 91 ALA H H 7.644 0.03 1 1011 . 91 ALA HA H 4.913 0.03 1 1012 . 91 ALA HB H 0.2360 0.03 1 1013 . 91 ALA C C 173.24 0.50 1 1014 . 91 ALA CA C 49.85 0.50 1 1015 . 91 ALA CB C 22.19 0.50 1 1016 . 91 ALA N N 128.763 0.25 1 1017 . 92 ALA H H 7.889 0.03 1 1018 . 92 ALA HA H 4.733 0.03 1 1019 . 92 ALA HB H 0.029 0.03 1 1020 . 92 ALA C C 176.24 0.50 1 1021 . 92 ALA CA C 50.28 0.50 1 1022 . 92 ALA CB C 24.60 0.50 1 1023 . 92 ALA N N 115.066 0.25 1 1024 . 93 SER H H 7.966 0.03 1 1025 . 93 SER HA H 4.369 0.03 1 1026 . 93 SER HB2 H 3.77 0.03 2 1027 . 93 SER HB3 H 3.536 0.03 2 1028 . 93 SER C C 174.15 0.50 1 1029 . 93 SER CA C 56.62 0.50 1 1030 . 93 SER CB C 66.44 0.50 1 1031 . 93 SER N N 109.244 0.25 1 1032 . 94 ALA H H 8.940 0.03 1 1033 . 94 ALA HA H 4.847 0.03 1 1034 . 94 ALA HB H 1.412 0.03 1 1035 . 94 ALA C C 177.06 0.50 1 1036 . 94 ALA CA C 52.85 0.50 1 1037 . 94 ALA CB C 19.59 0.50 1 1038 . 94 ALA N N 126.034 0.25 1 1039 . 95 SER H H 8.686 0.03 1 1040 . 95 SER HA H 4.4444 0.03 1 1041 . 95 SER HB2 H 3.738 0.03 1 1042 . 95 SER HB3 H 3.738 0.03 1 1043 . 95 SER C C 173.62 0.50 1 1044 . 95 SER CA C 58.24 0.50 1 1045 . 95 SER CB C 64.29 0.50 1 1046 . 95 SER N N 114.213 0.25 1 1047 . 96 PHE H H 8.515 0.03 1 1048 . 96 PHE HA H 4.148 0.03 1 1049 . 96 PHE HB2 H 2.67 0.03 2 1050 . 96 PHE HB3 H 2.71 0.03 2 1051 . 96 PHE HD1 H 6.77 0.03 1 1052 . 96 PHE HD2 H 6.77 0.03 1 1053 . 96 PHE HE1 H 7.21 0.03 1 1054 . 96 PHE HE2 H 7.21 0.03 1 1055 . 96 PHE C C 175.83 0.50 1 1056 . 96 PHE CA C 57.72 0.50 1 1057 . 96 PHE CB C 39.47 0.50 1 1058 . 96 PHE CD1 C 131.70 0.50 1 1059 . 96 PHE CD2 C 131.70 0.50 1 1060 . 96 PHE CE1 C 131.35 0.50 1 1061 . 96 PHE CE2 C 131.35 0.50 1 1062 . 96 PHE N N 121.917 0.25 1 1063 . 97 GLY H H 7.543 0.03 1 1064 . 97 GLY HA2 H 3.358 0.03 2 1065 . 97 GLY HA3 H 3.824 0.03 2 1066 . 97 GLY C C 173.60 0.50 1 1067 . 97 GLY CA C 45.22 0.50 1 1068 . 97 GLY N N 111.551 0.25 1 1069 . 98 ASP H H 8.003 0.03 1 1070 . 98 ASP HA H 4.59 0.03 1 1071 . 98 ASP HB2 H 2.53 0.03 2 1072 . 98 ASP HB3 H 2.71 0.03 2 1073 . 98 ASP CA C 53.981 0.50 1 1074 . 98 ASP CB C 40.897 0.50 1 1075 . 98 ASP N N 119.415 0.25 1 1076 . 99 ASN HA H 4.603 0.03 1 1077 . 99 ASN HB2 H 2.791 0.03 2 1078 . 99 ASN HB3 H 2.914 0.03 2 1079 . 99 ASN HD21 H 7.593 0.03 1 1080 . 99 ASN HD22 H 6.884 0.03 1 1081 . 99 ASN C C 175.92 0.50 1 1082 . 99 ASN CA C 54.13 0.50 1 1083 . 99 ASN CB C 38.25 0.50 1 1084 . 99 ASN CG C 177.17 0.50 1 1085 . 99 ASN ND2 N 112.564 0.25 1 1086 . 100 SER H H 8.262 0.03 1 1087 . 100 SER HA H 4.395 0.03 1 1088 . 100 SER HB2 H 3.884 0.03 1 1089 . 100 SER HB3 H 3.884 0.03 1 1090 . 100 SER C C 174.78 0.50 1 1091 . 100 SER CA C 59.68 0.50 1 1092 . 100 SER CB C 63.63 0.50 1 1093 . 100 SER N N 116.085 0.25 1 1094 . 101 LYS H H 7.805 0.03 1 1095 . 101 LYS HA H 4.408 0.03 1 1096 . 101 LYS HB2 H 1.740 0.03 2 1097 . 101 LYS HB3 H 1.981 0.03 2 1098 . 101 LYS HG2 H 1.37 0.03 2 1099 . 101 LYS HG3 H 1.43 0.03 2 1100 . 101 LYS HD2 H 1.69 0.03 1 1101 . 101 LYS HD3 H 1.69 0.03 1 1102 . 101 LYS HE2 H 3.0 0.03 1 1103 . 101 LYS HE3 H 3.0 0.03 1 1104 . 101 LYS C C 176.06 0.50 1 1105 . 101 LYS CA C 55.62 0.50 1 1106 . 101 LYS CB C 33.03 0.50 1 1107 . 101 LYS CG C 24.847 0.50 1 1108 . 101 LYS CD C 28.946 0.50 1 1109 . 101 LYS CE C 42.415 0.50 1 1110 . 101 LYS N N 122.004 0.25 1 1111 . 102 LEU H H 7.773 0.03 1 1112 . 102 LEU HA H 4.169 0.03 1 1113 . 102 LEU HB2 H 0.842 0.03 2 1114 . 102 LEU HB3 H 1.654 0.03 2 1115 . 102 LEU HG H 1.44 0.03 1 1116 . 102 LEU HD1 H 0.71 0.03 2 1117 . 102 LEU HD2 H 0.50 0.03 2 1118 . 102 LEU C C 176.15 0.50 1 1119 . 102 LEU CA C 55.28 0.50 1 1120 . 102 LEU CB C 43.800 0.50 1 1121 . 102 LEU CG C 26.937 0.50 1 1122 . 102 LEU CD1 C 25.598 0.50 2 1123 . 102 LEU CD2 C 24.133 0.50 2 1124 . 102 LEU N N 122.64 0.25 1 1125 . 103 ILE H H 8.993 0.03 1 1126 . 103 ILE HA H 4.410 0.03 1 1127 . 103 ILE HB H 1.772 0.03 1 1128 . 103 ILE HG12 H 1.58 0.03 1 1129 . 103 ILE HG13 H 1.58 0.03 1 1130 . 103 ILE HG2 H 1.07 0.03 1 1131 . 103 ILE HD1 H 0.98 0.03 1 1132 . 103 ILE C C 175.26 0.50 1 1133 . 103 ILE CA C 59.86 0.50 1 1134 . 103 ILE CB C 37.59 0.50 1 1135 . 103 ILE CG1 C 27.853 0.50 1 1136 . 103 ILE CG2 C 19.11 0.50 1 1137 . 103 ILE CD1 C 12.00 0.50 1 1138 . 103 ILE N N 125.357 0.25 1 1139 . 104 TRP H H 8.716 0.03 1 1140 . 104 TRP HA H 4.499 0.03 1 1141 . 104 TRP HB2 H 3.458 0.03 2 1142 . 104 TRP HB3 H 2.883 0.03 2 1143 . 104 TRP HD1 H 7.07 0.03 1 1144 . 104 TRP HE1 H 9.666 0.03 1 1145 . 104 TRP HE3 H 6.859 0.03 1 1146 . 104 TRP HZ2 H 6.662 0.03 1 1147 . 104 TRP HZ3 H 5.785 0.03 1 1148 . 104 TRP HH2 H 5.336 0.03 1 1149 . 104 TRP C C 178.68 0.50 1 1150 . 104 TRP CA C 57.94 0.50 1 1151 . 104 TRP CB C 30.52 0.50 1 1152 . 104 TRP CD1 C 125.55 0.50 1 1153 . 104 TRP CE3 C 118.1 0.50 1 1154 . 104 TRP CZ2 C 113.773 0.50 1 1155 . 104 TRP CZ3 C 119.431 0.50 1 1156 . 104 TRP CH2 C 123.068 0.50 1 1157 . 104 TRP N N 125.786 0.25 1 1158 . 104 TRP NE1 N 129.405 0.25 1 1159 . 105 GLY H H 9.156 0.03 1 1160 . 105 GLY HA2 H 4.213 0.03 2 1161 . 105 GLY HA3 H 4.409 0.03 2 1162 . 105 GLY C C 173.77 0.50 1 1163 . 105 GLY CA C 44.60 0.50 1 1164 . 105 GLY N N 108.998 0.25 1 1165 . 106 LEU H H 8.55 0.03 1 1166 . 106 LEU HA H 4.576 0.03 1 1167 . 106 LEU HB2 H 1.954 0.03 1 1168 . 106 LEU HB3 H 1.954 0.03 1 1169 . 106 LEU HG H 1.97 0.03 1 1170 . 106 LEU HD1 H 1.04 0.03 2 1171 . 106 LEU HD2 H 1.10 0.03 2 1172 . 106 LEU C C 178.65 0.50 1 1173 . 106 LEU CA C 55.85 0.50 1 1174 . 106 LEU CB C 42.31 0.50 1 1175 . 106 LEU CG C 27.393 0.50 1 1176 . 106 LEU CD1 C 22.939 0.50 2 1177 . 106 LEU CD2 C 25.362 0.50 2 1178 . 106 LEU N N 115.046 0.25 1 1179 . 107 GLY H H 7.52 0.03 1 1180 . 107 GLY HA2 H 3.549 0.03 1 1181 . 107 GLY HA3 H 3.549 0.03 1 1182 . 107 GLY C C 172.66 0.50 1 1183 . 107 GLY CA C 44.94 0.50 1 1184 . 107 GLY N N 106.70 0.25 1 1185 . 108 THR H H 8.179 0.03 1 1186 . 108 THR HA H 4.777 0.03 1 1187 . 108 THR HB H 3.733 0.03 1 1188 . 108 THR HG2 H 1.03 0.03 1 1189 . 108 THR C C 174.56 0.50 1 1190 . 108 THR CA C 61.99 0.50 1 1191 . 108 THR CB C 73.32 0.50 1 1192 . 108 THR CG2 C 22.258 0.50 1 1193 . 108 THR N N 117.377 0.25 1 1194 . 109 SER H H 8.434 0.03 1 1195 . 109 SER HA H 4.795 0.03 1 1196 . 109 SER HB2 H 3.873 0.03 1 1197 . 109 SER HB3 H 3.873 0.03 1 1198 . 109 SER C C 171.66 0.50 1 1199 . 109 SER CA C 58.00 0.50 1 1200 . 109 SER CB C 63.51 0.50 1 1201 . 109 SER N N 122.663 0.25 1 1202 . 110 LEU H H 9.11 0.03 1 1203 . 110 LEU HA H 5.428 0.03 1 1204 . 110 LEU HB2 H 1.159 0.03 2 1205 . 110 LEU HB3 H 2.434 0.03 2 1206 . 110 LEU HG H 1.34 0.03 1 1207 . 110 LEU HD1 H 0.67 0.03 2 1208 . 110 LEU HD2 H 0.77 0.03 2 1209 . 110 LEU C C 175.87 0.50 1 1210 . 110 LEU CA C 53.59 0.50 1 1211 . 110 LEU CB C 45.93 0.50 1 1212 . 110 LEU CG C 28.167 0.50 1 1213 . 110 LEU CD1 C 26.385 0.50 2 1214 . 110 LEU CD2 C 24.517 0.50 2 1215 . 110 LEU N N 129.466 0.25 1 1216 . 111 VAL H H 8.914 0.03 1 1217 . 111 VAL HA H 4.102 0.03 1 1218 . 111 VAL HB H 2.004 0.03 1 1219 . 111 VAL HG1 H 0.902 0.03 2 1220 . 111 VAL HG2 H 0.821 0.03 2 1221 . 111 VAL C C 173.24 0.50 1 1222 . 111 VAL CA C 62.26 0.50 1 1223 . 111 VAL CB C 34.44 0.50 1 1224 . 111 VAL CG1 C 21.445 0.50 1 1225 . 111 VAL CG2 C 21.08 0.50 2 1226 . 111 VAL N N 129.123 0.25 1 1227 . 112 VAL H H 8.062 0.03 1 1228 . 112 VAL HA H 4.508 0.03 1 1229 . 112 VAL HB H 1.823 0.03 1 1230 . 112 VAL HG1 H 0.685 0.03 1 1231 . 112 VAL HG2 H 0.345 0.03 2 1232 . 112 VAL C C 175.865 0.50 1 1233 . 112 VAL CA C 59.726 0.50 1 1234 . 112 VAL CB C 32.326 0.50 1 1235 . 112 VAL CG1 C 19.12 0.50 2 1236 . 112 VAL CG2 C 19.68 0.50 2 1237 . 112 VAL N N 126.226 0.25 1 1238 . 113 ASN H H 8.829 0.03 1 1239 . 113 ASN HA H 5.07 0.03 1 1240 . 113 ASN HB2 H 2.67 0.03 1 1241 . 113 ASN HB3 H 2.67 0.03 1 1242 . 113 ASN HD21 H 6.456 0.03 1 1243 . 113 ASN HD22 H 6.021 0.03 1 1244 . 113 ASN C C 173.044 0.50 1 1245 . 113 ASN CA C 50.35 0.50 1 1246 . 113 ASN CB C 39.5 0.50 1 1247 . 113 ASN N N 126.265 0.25 1 1248 . 113 ASN ND2 N 111.241 0.25 1 1249 . 114 PRO HA H 4.56 0.03 1 1250 . 114 PRO HB2 H 2.04 0.03 1 1251 . 114 PRO HB3 H 2.04 0.03 1 1252 . 114 PRO HD2 H 2.90 0.03 2 1253 . 114 PRO HD3 H 3.02 0.03 2 1254 . 114 PRO CA C 64.6 0.50 1 1255 . 114 PRO CB C 32.3 0.50 1 1256 . 114 PRO CG C 29.18 0.50 1 1257 . 114 PRO CD C 51.02 0.50 1 stop_ save_