data_6484 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for S100A13 ; _BMRB_accession_number 6484 _BMRB_flat_file_name bmr6484.str _Entry_type original _Submission_date 2005-02-03 _Accession_date 2005-02-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vaithiyalingam Sivaraja . . 2 Thallapuranam 'Suresh Kumar' Krishnaswamy . 3 Chin Yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 565 "13C chemical shifts" 424 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-17 original author . stop_ _Original_release_date 2006-02-17 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance Assignments for Mouse S100A13' _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 Sivaraja Vaithiyalingam . . 2 'Suresh Kumar' Thallapuranam K. . 3 Yu Chin . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 257 _Page_last 257 _Year 2005 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100A13 _Abbreviation_common S100A13 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100A13 $S100A13 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A13 _Name_variant S100A13 _Abbreviation_common S100A13 _Molecular_mass 11484 _Mol_thiol_state 'not present' loop_ _Biological_function tumor angiogensis transport stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; LVLMAAETLTELEAAIETVV STFFTFAGREGRKGSLNINE FKELATQQLPHLLKDVGSLD EKMKTLDVNQDSELRFSEYW RLIGELAKEVRKEKALGIRK K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 LEU 2 -2 VAL 3 -1 LEU 4 1 MET 5 2 ALA 6 3 ALA 7 4 GLU 8 5 THR 9 6 LEU 10 7 THR 11 8 GLU 12 9 LEU 13 10 GLU 14 11 ALA 15 12 ALA 16 13 ILE 17 14 GLU 18 15 THR 19 16 VAL 20 17 VAL 21 18 SER 22 19 THR 23 20 PHE 24 21 PHE 25 22 THR 26 23 PHE 27 24 ALA 28 25 GLY 29 26 ARG 30 27 GLU 31 28 GLY 32 29 ARG 33 30 LYS 34 31 GLY 35 32 SER 36 33 LEU 37 34 ASN 38 35 ILE 39 36 ASN 40 37 GLU 41 38 PHE 42 39 LYS 43 40 GLU 44 41 LEU 45 42 ALA 46 43 THR 47 44 GLN 48 45 GLN 49 46 LEU 50 47 PRO 51 48 HIS 52 49 LEU 53 50 LEU 54 51 LYS 55 52 ASP 56 53 VAL 57 54 GLY 58 55 SER 59 56 LEU 60 57 ASP 61 58 GLU 62 59 LYS 63 60 MET 64 61 LYS 65 62 THR 66 63 LEU 67 64 ASP 68 65 VAL 69 66 ASN 70 67 GLN 71 68 ASP 72 69 SER 73 70 GLU 74 71 LEU 75 72 ARG 76 73 PHE 77 74 SER 78 75 GLU 79 76 TYR 80 77 TRP 81 78 ARG 82 79 LEU 83 80 ILE 84 81 GLY 85 82 GLU 86 83 LEU 87 84 ALA 88 85 LYS 89 86 GLU 90 87 VAL 91 88 ARG 92 89 LYS 93 90 GLU 94 91 LYS 95 92 ALA 96 93 LEU 97 94 GLY 98 95 ILE 99 96 ARG 100 97 LYS 101 98 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 2CXJ "3d Solution Structure Of S100a13" 97.03 98 100.00 100.00 1.70e-62 DBJ BAB22332 "unnamed protein product [Mus musculus]" 97.03 98 100.00 100.00 1.70e-62 DBJ BAB25958 "unnamed protein product [Mus musculus]" 97.03 98 100.00 100.00 1.70e-62 EMBL CAA68189 "S100 calcium-binding protein A13 [Mus musculus]" 97.03 98 100.00 100.00 1.70e-62 GB AAH05687 "S100 calcium binding protein A13 [Mus musculus]" 97.03 98 100.00 100.00 1.70e-62 GB EDL15124 "S100 calcium binding protein A13 [Mus musculus]" 97.03 98 100.00 100.00 1.70e-62 REF NP_033139 "protein S100-A13 [Mus musculus]" 99.01 160 99.00 100.00 8.67e-63 REF XP_006501233 "PREDICTED: protein S100-A13 isoform X1 [Mus musculus]" 99.01 241 99.00 100.00 2.43e-62 SP P97352 "RecName: Full=Protein S100-A13; AltName: Full=S100 calcium-binding protein A13 [Mus musculus]" 97.03 98 100.00 100.00 1.70e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A13 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 $S100A13 'recombinant technology' '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 S100A13 0.75 mM 0.3 0.75 '[U-95% 13C; U-90% 15N]' KCl 25 mM . . . 'Tris HCl(Deutrated)' 25 mM . . . Calcium 2 mM . . . NaN 0.3 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker USA . stop_ loop_ _Task 'peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Bruker 700 MHz equipped with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_1H-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label $sample_1 save_ save_1H-DIPSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-DIPSY _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HBHACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_1 save_ save_CC(CO)NH-TOCSY_-1H_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'CC(CO)NH-TOCSY -1H' _Sample_label $sample_1 save_ save_CC(CO)NH-TOCSY-13C_12 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY-13C _Sample_label $sample_1 save_ save_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_15_HSQC-NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15 HSQC-NOESY' _Sample_label $sample_1 save_ save_13C_HSQC-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-NOESY' _Sample_label $sample_1 save_ save_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_15N_HSQC-DIPSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-DIPSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-DIPSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'CC(CO)NH-TOCSY -1H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY-13C _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15 HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-DIPSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation $citation . N 15 . ppm . . . . . . . $citation $citation . C 13 . ppm . . . . . . . $citation $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name S100A13 _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 LEU H H 8.25 0.01 1 2 . 1 LEU HA H 4.28 0.01 1 3 . 1 LEU HB2 H 1.52 0.01 1 4 . 1 LEU HB3 H 1.52 0.01 1 5 . 1 LEU HD1 H 0.79 0.01 1 6 . 1 LEU HD2 H 0.79 0.01 1 7 . 1 LEU C C 173.10 0.2 1 8 . 1 LEU CA C 52.60 0.2 1 9 . 1 LEU CB C 39.33 0.2 1 10 . 1 LEU CG C 25.10 0.2 1 11 . 1 LEU CD1 C 21.90 0.2 1 12 . 1 LEU CD2 C 21.34 0.2 1 13 . 1 LEU N N 125.30 0.2 1 14 . 2 VAL H H 8.01 0.01 1 15 . 2 VAL HA H 3.94 0.01 1 16 . 2 VAL HB H 1.94 0.01 1 17 . 2 VAL HG1 H 0.82 0.01 1 18 . 2 VAL HG2 H 0.82 0.01 1 19 . 2 VAL C C 174.30 0.2 1 20 . 2 VAL CA C 59.87 0.2 1 21 . 2 VAL CB C 29.76 0.2 1 22 . 2 VAL N N 122.30 0.2 1 23 . 3 LEU H H 8.22 0.01 1 24 . 3 LEU HA H 4.14 0.01 1 25 . 3 LEU HB2 H 1.51 0.01 1 26 . 3 LEU HB3 H 1.51 0.01 1 27 . 3 LEU HG H 1.4 0.01 1 28 . 3 LEU HD1 H 0.81 0.01 1 29 . 3 LEU HD2 H 0.81 0.01 1 30 . 3 LEU C C 173.20 0.2 1 31 . 3 LEU CA C 52.48 0.2 1 32 . 3 LEU CB C 39.64 0.2 1 33 . 3 LEU CG C 25.10 0.2 1 34 . 3 LEU CD1 C 24.26 0.2 1 35 . 3 LEU CD2 C 24.26 0.2 1 36 . 3 LEU N N 126.20 0.2 1 37 . 4 MET H H 8.36 0.01 1 38 . 4 MET HA H 4.34 0.01 1 39 . 4 MET HB2 H 1.92 0.01 1 40 . 4 MET HB3 H 1.92 0.01 1 41 . 4 MET HG2 H 2.48 0.01 1 42 . 4 MET HG3 H 2.48 0.01 1 43 . 4 MET C C 173.30 0.2 1 44 . 4 MET CA C 52.66 0.2 1 45 . 4 MET CB C 30.18 0.2 1 46 . 4 MET CG C 28.93 0.2 1 47 . 4 MET N N 121.30 0.2 1 48 . 5 ALA H H 8.2 0.01 1 49 . 5 ALA HA H 4.14 0.01 1 50 . 5 ALA HB H 1.3 0.01 1 51 . 5 ALA C C 174.80 0.2 1 52 . 5 ALA CA C 50.00 0.2 1 53 . 5 ALA CB C 16.25 0.2 1 54 . 5 ALA N N 125.10 0.2 1 55 . 6 ALA H H 8.23 0.01 1 56 . 6 ALA HA H 4.28 0.01 1 57 . 6 ALA HB H 1.33 0.01 1 58 . 6 ALA C C 175.10 0.2 1 59 . 6 ALA CA C 50.07 0.2 1 60 . 6 ALA CB C 16.67 0.2 1 61 . 6 ALA N N 122.90 0.2 1 62 . 7 GLU H H 8.28 0.01 1 63 . 7 GLU HA H 4.23 0.01 1 64 . 7 GLU HB2 H 1.8 0.01 1 65 . 7 GLU HB3 H 1.8 0.01 1 66 . 7 GLU HG2 H 2.16 0.01 1 67 . 7 GLU HG3 H 2.16 0.01 1 68 . 7 GLU C C 173.30 0.2 1 69 . 7 GLU CA C 53.72 0.2 1 70 . 7 GLU CB C 27.48 0.2 1 71 . 7 GLU CG C 33.49 0.2 1 72 . 7 GLU N N 119.40 0.2 1 73 . 8 THR H H 7.93 0.01 1 74 . 8 THR HA H 4.08 0.01 1 75 . 8 THR HB H 4.62 0.01 1 76 . 8 THR HG2 H 1.13 0.01 1 77 . 8 THR C C 174.90 0.2 1 78 . 8 THR CA C 59.01 0.2 1 79 . 8 THR CB C 67.03 0.2 1 80 . 8 THR CG2 C 18.72 0.2 1 81 . 8 THR N N 115.50 0.2 1 82 . 9 LEU H H 8.08 0.01 1 83 . 9 LEU HA H 4.38 0.01 1 84 . 9 LEU HB2 H 1.67 0.01 1 85 . 9 LEU HB3 H 1.67 0.01 1 86 . 9 LEU HG H 0.74 0.01 1 87 . 9 LEU HD1 H 0.56 0.01 1 88 . 9 LEU HD2 H 0.56 0.01 1 89 . 9 LEU C C 176.00 0.2 1 90 . 9 LEU CA C 52.13 0.2 1 91 . 9 LEU CB C 40.22 0.2 1 92 . 9 LEU CG C 23.81 0.2 1 93 . 9 LEU CD1 C 22.69 0.2 1 94 . 9 LEU CD2 C 18.81 0.2 1 95 . 9 LEU N N 123.20 0.2 1 96 . 10 THR H H 8.72 0.01 1 97 . 10 THR HA H 4.46 0.01 1 98 . 10 THR HB H 4.9 0.01 1 99 . 10 THR HG2 H 1.38 0.01 1 100 . 10 THR C C 171.60 0.2 1 101 . 10 THR CA C 58.74 0.2 1 102 . 10 THR CB C 68.14 0.2 1 103 . 10 THR CG2 C 19.71 0.2 1 104 . 10 THR N N 112.40 0.2 1 105 . 11 GLU H H 9.68 0.01 1 106 . 11 GLU HA H 4.09 0.01 1 107 . 11 GLU HB2 H 2.22 0.01 2 108 . 11 GLU HB3 H 2.06 0.01 2 109 . 11 GLU HG2 H 2.35 0.01 2 110 . 11 GLU HG3 H 2.25 0.01 2 111 . 11 GLU C C 177.50 0.2 1 112 . 11 GLU CA C 58.26 0.2 1 113 . 11 GLU CB C 26.59 0.2 1 114 . 11 GLU CG C 34.44 0.2 1 115 . 11 GLU N N 119.60 0.2 1 116 . 12 LEU H H 8.65 0.01 1 117 . 12 LEU HA H 4.17 0.01 1 118 . 12 LEU HB2 H 1.66 0.01 1 119 . 12 LEU HB3 H 1.66 0.01 1 120 . 12 LEU HG H 0.93 0.01 1 121 . 12 LEU HD1 H 0.74 0.01 1 122 . 12 LEU HD2 H 0.74 0.01 1 123 . 12 LEU C C 175.60 0.2 1 124 . 12 LEU CA C 55.40 0.2 1 125 . 12 LEU CB C 39.74 0.2 1 126 . 12 LEU CG C 25.05 0.2 1 127 . 12 LEU CD1 C 22.58 0.2 1 128 . 12 LEU CD2 C 22.58 0.2 1 129 . 12 LEU N N 119.40 0.2 1 130 . 13 GLU H H 7.87 0.01 1 131 . 13 GLU HA H 3.71 0.01 1 132 . 13 GLU HB2 H 1.74 0.01 2 133 . 13 GLU HB3 H 1.68 0.01 2 134 . 13 GLU HG2 H 2.09 0.01 2 135 . 13 GLU HG3 H 2.16 0.01 2 136 . 13 GLU C C 176.20 0.2 1 137 . 13 GLU CA C 57.26 0.2 1 138 . 13 GLU CB C 28.27 0.2 1 139 . 13 GLU CG C 35.90 0.2 1 140 . 13 GLU N N 118.60 0.2 1 141 . 14 ALA H H 9.27 0.01 1 142 . 14 ALA HA H 4.08 0.01 1 143 . 14 ALA HB H 1.47 0.01 1 144 . 14 ALA C C 177.40 0.2 1 145 . 14 ALA CA C 51.71 0.2 1 146 . 14 ALA CB C 15.33 0.2 1 147 . 14 ALA N N 120.70 0.2 1 148 . 15 ALA H H 7.91 0.01 1 149 . 15 ALA HA H 4.36 0.01 1 150 . 15 ALA HB H 1.85 0.01 1 151 . 15 ALA C C 176.90 0.2 1 152 . 15 ALA CA C 52.75 0.2 1 153 . 15 ALA CB C 15.88 0.2 1 154 . 15 ALA N N 122.70 0.2 1 155 . 16 ILE H H 8.09 0.01 1 156 . 16 ILE HA H 3.39 0.01 1 157 . 16 ILE HB H 2.02 0.01 1 158 . 16 ILE HG12 H 1.78 0.01 2 159 . 16 ILE HG13 H 1.58 0.01 2 160 . 16 ILE HG2 H 0.7 0.01 1 161 . 16 ILE HD1 H 0.6 0.01 1 162 . 16 ILE C C 174.90 0.2 1 163 . 16 ILE CA C 64.28 0.2 1 164 . 16 ILE CB C 35.50 0.2 1 165 . 16 ILE CG1 C 20.10 0.2 1 166 . 16 ILE CG2 C 20.10 0.2 1 167 . 16 ILE N N 119.10 0.2 1 168 . 17 GLU H H 8.35 0.01 1 169 . 17 GLU HA H 3.92 0.01 1 170 . 17 GLU HB2 H 2.05 0.01 1 171 . 17 GLU HB3 H 2.05 0.01 1 172 . 17 GLU HG2 H 2.45 0.01 1 173 . 17 GLU HG3 H 2.45 0.01 1 174 . 17 GLU C C 176.30 0.2 1 175 . 17 GLU CA C 58.52 0.2 1 176 . 17 GLU CB C 26.07 0.2 1 177 . 17 GLU CG C 33.86 0.2 1 178 . 17 GLU N N 118.70 0.2 1 179 . 18 THR H H 8.93 0.01 1 180 . 18 THR HA H 4.13 0.01 1 181 . 18 THR HB H 4.42 0.01 1 182 . 18 THR HG2 H 1.12 0.01 1 183 . 18 THR C C 175.30 0.2 1 184 . 18 THR CA C 64.40 0.2 1 185 . 18 THR CB C 65.59 0.2 1 186 . 18 THR N N 119.20 0.2 1 187 . 19 VAL H H 8.62 0.01 1 188 . 19 VAL HA H 3.79 0.01 1 189 . 19 VAL HB H 2.63 0.01 1 190 . 19 VAL HG1 H 1.18 0.01 1 191 . 19 VAL HG2 H 1.18 0.01 1 192 . 19 VAL C C 175.70 0.2 1 193 . 19 VAL CA C 64.69 0.2 1 194 . 19 VAL CB C 29.07 0.2 1 195 . 19 VAL CG1 C 19.32 0.2 1 196 . 19 VAL CG2 C 19.32 0.2 1 197 . 19 VAL N N 124.90 0.2 1 198 . 20 VAL H H 8.25 0.01 1 199 . 20 VAL HA H 4.13 0.01 1 200 . 20 VAL HB H 2.26 0.01 1 201 . 20 VAL HG1 H 1.02 0.01 1 202 . 20 VAL HG2 H 1.02 0.01 1 203 . 20 VAL C C 174.90 0.2 1 204 . 20 VAL CA C 64.87 0.2 1 205 . 20 VAL CB C 29.92 0.2 1 206 . 20 VAL CG1 C 20.12 0.2 1 207 . 20 VAL CG2 C 20.12 0.2 1 208 . 20 VAL N N 119.80 0.2 1 209 . 21 SER H H 9.44 0.01 1 210 . 21 SER HA H 4.08 0.01 1 211 . 21 SER HB2 H 3.91 0.01 1 212 . 21 SER HB3 H 3.91 0.01 1 213 . 21 SER C C 174.70 0.2 1 214 . 21 SER CA C 60.10 0.2 1 215 . 21 SER CB C 61.13 0.2 1 216 . 21 SER N N 115.80 0.2 1 217 . 22 THR H H 8.53 0.01 1 218 . 22 THR HA H 4.3 0.01 1 219 . 22 THR HB H 5.57 0.01 1 220 . 22 THR HG2 H 1.16 0.01 1 221 . 22 THR C C 172.70 0.2 1 222 . 22 THR CA C 63.91 0.2 1 223 . 22 THR CB C 65.52 0.2 1 224 . 22 THR N N 117.40 0.2 1 225 . 23 PHE H H 7 0.01 1 226 . 23 PHE HA H 3.41 0.01 1 227 . 23 PHE HB2 H 3.06 0.01 1 228 . 23 PHE HB3 H 3.06 0.01 1 229 . 23 PHE HD1 H 6.61 0.01 1 230 . 23 PHE HD2 H 6.61 0.01 1 231 . 23 PHE HE1 H 6.8 0.01 1 232 . 23 PHE HE2 H 6.8 0.01 1 233 . 23 PHE C C 172.80 0.2 1 234 . 23 PHE CA C 59.88 0.2 1 235 . 23 PHE CB C 35.57 0.2 1 236 . 23 PHE N N 119.00 0.2 1 237 . 24 PHE H H 7.3 0.01 1 238 . 24 PHE HA H 3.83 0.01 1 239 . 24 PHE HB2 H 3.3 0.01 1 240 . 24 PHE HB3 H 2.96 0.01 1 241 . 24 PHE HD1 H 6.48 0.01 1 242 . 24 PHE HD2 H 6.48 0.01 1 243 . 24 PHE HE1 H 6.89 0.01 1 244 . 24 PHE HE2 H 6.89 0.01 1 245 . 24 PHE C C 176.30 0.2 1 246 . 24 PHE CA C 60.65 0.2 1 247 . 24 PHE CB C 36.14 0.2 1 248 . 24 PHE N N 115.70 0.01 1 249 . 25 THR H H 8.76 0.01 1 250 . 25 THR HA H 3.84 0.01 1 251 . 25 THR HB H 4.26 0.01 1 252 . 25 THR HG2 H 1.4 0.01 1 253 . 25 THR C C 173.50 0.2 1 254 . 25 THR CA C 63.39 0.2 1 255 . 25 THR CB C 65.88 0.2 1 256 . 25 THR N N 119.30 0.01 1 257 . 26 PHE H H 7.4 0.01 1 258 . 26 PHE HA H 3.95 0.01 1 259 . 26 PHE HB2 H 2.67 0.01 1 260 . 26 PHE HB3 H 2.67 0.01 1 261 . 26 PHE HD1 H 6.84 0.01 1 262 . 26 PHE HD2 H 6.84 0.01 1 263 . 26 PHE HE1 H 7 0.01 1 264 . 26 PHE HE2 H 7 0.01 1 265 . 26 PHE C C 173.40 0.01 1 266 . 26 PHE CA C 59.34 0.01 1 267 . 26 PHE CB C 37.21 0.01 1 268 . 26 PHE N N 118.10 0.2 1 269 . 27 ALA H H 8.48 0.01 1 270 . 27 ALA HA H 3.68 0.01 1 271 . 27 ALA HB H 1.3 0.01 1 272 . 27 ALA C C 176.70 0.2 1 273 . 27 ALA CA C 51.56 0.01 1 274 . 27 ALA CB C 15.18 0.01 1 275 . 27 ALA N N 118.50 0.2 1 276 . 28 GLY H H 7.44 0.01 1 277 . 28 GLY HA2 H 4.14 0.01 2 278 . 28 GLY HA3 H 3.86 0.01 2 279 . 28 GLY C C 170.90 0.2 1 280 . 28 GLY CA C 42.96 0.2 1 281 . 28 GLY N N 103.80 0.2 1 282 . 29 ARG H H 7.07 0.01 1 283 . 29 ARG HA H 3.94 0.01 1 284 . 29 ARG HB2 H 2.05 0.01 1 285 . 29 ARG HB3 H 2.05 0.01 1 286 . 29 ARG HD2 H 3.18 0.01 1 287 . 29 ARG HD3 H 3.18 0.01 1 288 . 29 ARG C C 174.70 0.2 1 289 . 29 ARG CA C 57.16 0.2 1 290 . 29 ARG CB C 28.81 0.2 1 291 . 29 ARG CG C 25.45 0.2 1 292 . 29 ARG CD C 41.02 0.2 1 293 . 29 ARG N N 121.40 0.2 1 294 . 30 GLU H H 9.79 0.01 1 295 . 30 GLU HA H 4.6 0.01 1 296 . 30 GLU HB2 H 1.76 0.01 1 297 . 30 GLU HB3 H 1.76 0.01 1 298 . 30 GLU HG2 H 2 0.01 1 299 . 30 GLU HG3 H 2 0.01 1 300 . 30 GLU C C 174.00 0.2 1 301 . 30 GLU CA C 51.87 0.2 1 302 . 30 GLU CB C 31.42 0.2 1 303 . 30 GLU CG C 33.21 0.2 1 304 . 30 GLU N N 116.40 0.2 1 305 . 31 GLY H H 9.05 0.01 1 306 . 31 GLY HA2 H 3.78 0.01 1 307 . 31 GLY HA3 H 3.78 0.01 1 308 . 31 GLY C C 171.80 0.2 1 309 . 31 GLY CA C 43.53 0.2 1 310 . 31 GLY N N 113.90 0.2 1 311 . 32 ARG H H 8.26 0.01 1 312 . 32 ARG HA H 3.93 0.01 1 313 . 32 ARG HB2 H 1.89 0.01 2 314 . 32 ARG HB3 H 1.7 0.01 2 315 . 32 ARG HG2 H 1.79 0.01 1 316 . 32 ARG HG3 H 1.79 0.01 1 317 . 32 ARG HD2 H 3.18 0.01 1 318 . 32 ARG HD3 H 3.18 0.01 1 319 . 32 ARG CA C 54.49 0.2 1 320 . 32 ARG CB C 27.46 0.2 1 321 . 32 ARG N N 125.30 0.2 1 322 . 33 LYS HA H 4.38 0.01 1 323 . 33 LYS HB2 H 1.88 0.01 1 324 . 33 LYS HB3 H 1.88 0.01 1 325 . 33 LYS C C 173.20 0.2 1 326 . 33 LYS CA C 55.09 0.2 1 327 . 33 LYS CB C 29.37 0.2 1 328 . 33 LYS CG C 22.97 0.2 1 329 . 33 LYS CE C 39.73 0.2 1 330 . 34 GLY H H 8.27 0.01 1 331 . 34 GLY HA2 H 3.87 0.01 1 332 . 34 GLY HA3 H 3.87 0.01 1 333 . 34 GLY C C 169.60 0.2 1 334 . 34 GLY CA C 42.06 0.2 1 335 . 34 GLY N N 104.40 0.2 1 336 . 35 SER H H 7.04 0.01 1 337 . 35 SER HA H 5.17 0.01 1 338 . 35 SER HB2 H 3.6 0.01 1 339 . 35 SER HB3 H 3.6 0.01 1 340 . 35 SER C C 170.40 0.2 1 341 . 35 SER CA C 53.83 0.2 1 342 . 35 SER CB C 63.22 0.2 1 343 . 35 SER N N 108.40 0.2 1 344 . 36 LEU H H 9.16 0.01 1 345 . 36 LEU HA H 5.26 0.01 1 346 . 36 LEU HB2 H 1.98 0.01 2 347 . 36 LEU HB3 H 1.6 0.01 2 348 . 36 LEU HG H 1.55 0.01 1 349 . 36 LEU HD1 H 0.48 0.01 1 350 . 36 LEU HD2 H 0.48 0.01 1 351 . 36 LEU C C 173.40 0.2 1 352 . 36 LEU CA C 50.20 0.2 1 353 . 36 LEU CB C 41.73 0.2 1 354 . 36 LEU CG C 25.11 0.2 1 355 . 36 LEU CD1 C 22.07 0.2 1 356 . 36 LEU CD2 C 22.07 0.2 1 357 . 36 LEU N N 125.80 0.2 1 358 . 37 ASN H H 9.8 0.01 1 359 . 37 ASN HA H 4.88 0.01 1 360 . 37 ASN HB2 H 3.43 0.01 2 361 . 37 ASN HB3 H 3.03 0.01 2 362 . 37 ASN C C 173.40 0.2 1 363 . 37 ASN CA C 48.27 0.2 1 364 . 37 ASN CB C 35.23 0.2 1 365 . 37 ASN N N 123.90 0.2 1 366 . 38 ILE H H 8.77 0.01 1 367 . 38 ILE HA H 4.44 0.01 1 368 . 38 ILE HB H 1.96 0.01 1 369 . 38 ILE HG12 H 0.93 0.01 2 370 . 38 ILE HG13 H 1.65 0.01 2 371 . 38 ILE HG2 H 0.93 0.01 1 372 . 38 ILE C C 173.30 0.2 1 373 . 38 ILE CA C 60.32 0.2 1 374 . 38 ILE CB C 34.88 0.2 1 375 . 38 ILE CG1 C 21.73 0.2 1 376 . 38 ILE CG2 C 21.73 0.2 1 377 . 38 ILE N N 116.20 0.2 1 378 . 39 ASN H H 7.12 0.01 1 379 . 39 ASN HA H 4.38 0.01 1 380 . 39 ASN HB2 H 2.91 0.01 2 381 . 39 ASN HB3 H 3.01 0.01 2 382 . 39 ASN C C 176.30 0.2 1 383 . 39 ASN CA C 53.58 0.2 1 384 . 39 ASN CB C 35.47 0.2 1 385 . 39 ASN N N 120.50 0.2 1 386 . 40 GLU H H 8.54 0.01 1 387 . 40 GLU HA H 4.07 0.01 1 388 . 40 GLU HB2 H 2.07 0.01 2 389 . 40 GLU HB3 H 2.27 0.01 2 390 . 40 GLU HG2 H 2.45 0.01 1 391 . 40 GLU HG3 H 2.45 0.01 1 392 . 40 GLU C C 176.40 0.2 1 393 . 40 GLU CA C 56.16 0.2 1 394 . 40 GLU CB C 28.89 0.2 1 395 . 40 GLU CG C 33.71 0.2 1 396 . 40 GLU N N 120.80 0.2 1 397 . 41 PHE H H 9.22 0.01 1 398 . 41 PHE HA H 4.16 0.01 1 399 . 41 PHE HB2 H 3.1 0.01 2 400 . 41 PHE HB3 H 3 0.01 2 401 . 41 PHE C C 174.10 0.2 1 402 . 41 PHE CA C 58.36 0.2 1 403 . 41 PHE CB C 37.05 0.2 1 404 . 41 PHE N N 119.20 0.2 1 405 . 42 LYS H H 8.4 0.01 1 406 . 42 LYS HA H 3.98 0.01 1 407 . 42 LYS HB2 H 2 0.01 2 408 . 42 LYS HB3 H 1.95 0.01 2 409 . 42 LYS HG2 H 1.3 0.01 1 410 . 42 LYS HG3 H 1.3 0.01 1 411 . 42 LYS HD2 H 1.7 0.01 1 412 . 42 LYS HD3 H 1.7 0.01 1 413 . 42 LYS C C 176.30 0.2 1 414 . 42 LYS CA C 58.45 0.2 1 415 . 42 LYS CB C 29.01 0.2 1 416 . 42 LYS CG C 24.6 0.2 1 417 . 42 LYS CE C 39.5 0.2 1 418 . 42 LYS N N 118.10 0.2 1 419 . 43 GLU H H 7.9 0.01 1 420 . 43 GLU HA H 3.94 0.01 1 421 . 43 GLU HB2 H 2.22 0.01 2 422 . 43 GLU HB3 H 2.1 0.01 2 423 . 43 GLU HG2 H 2.47 0.01 2 424 . 43 GLU HG3 H 2.3 0.01 2 425 . 43 GLU C C 174.20 0.2 1 426 . 43 GLU CA C 57.28 0.2 1 427 . 43 GLU CB C 26.54 0.2 1 428 . 43 GLU CG C 33.66 0.2 1 429 . 43 GLU N N 120.70 0.2 1 430 . 44 LEU H H 8.18 0.01 1 431 . 44 LEU HA H 4.28 0.01 1 432 . 44 LEU HB2 H 1.32 0.01 1 433 . 44 LEU HB3 H 1.32 0.01 1 434 . 44 LEU HG H 1 0.01 1 435 . 44 LEU HD1 H 0.87 0.01 1 436 . 44 LEU HD2 H 0.87 0.01 1 437 . 44 LEU C C 176.40 0.2 1 438 . 44 LEU CA C 56.42 0.2 1 439 . 44 LEU CB C 38.89 0.2 1 440 . 44 LEU CG C 23.42 0.2 1 441 . 44 LEU CD1 C 21.68 0.2 1 442 . 44 LEU CD2 C 21.68 0.2 1 443 . 44 LEU N N 122.40 0.2 1 444 . 45 ALA H H 8.51 0.01 1 445 . 45 ALA HA H 3.45 0.01 1 446 . 45 ALA HB H 0.82 0.01 1 447 . 45 ALA C C 177.20 0.2 1 448 . 45 ALA CA C 52.50 0.2 1 449 . 45 ALA CB C 16.35 0.2 1 450 . 45 ALA N N 120.70 0.2 1 451 . 46 THR H H 7.92 0.01 1 452 . 46 THR HA H 3.8 0.01 1 453 . 46 THR HB H 4.07 0.01 1 454 . 46 THR HG2 H 1.12 0.01 1 455 . 46 THR C C 173.60 0.2 1 456 . 46 THR CA C 62.44 0.2 1 457 . 46 THR CB C 67.02 0.2 1 458 . 46 THR CG2 C 19.02 0.2 1 459 . 46 THR N N 109.60 0.2 1 460 . 47 GLN H H 8.45 0.01 1 461 . 47 GLN HA H 4.25 0.01 1 462 . 47 GLN HB2 H 2.34 0.01 2 463 . 47 GLN HB3 H 2.1 0.01 2 464 . 47 GLN HG2 H 2.4 0.01 2 465 . 47 GLN HG3 H 2.45 0.01 2 466 . 47 GLN C C 175.80 0.2 1 467 . 47 GLN CA C 55.45 0.2 1 468 . 47 GLN CB C 26.95 0.2 1 469 . 47 GLN CG C 31.86 0.2 1 470 . 47 GLN N N 116.90 0.2 1 471 . 48 GLN H H 8.31 0.01 1 472 . 48 GLN HA H 4.64 0.01 1 473 . 48 GLN HB2 H 1.82 0.01 2 474 . 48 GLN HB3 H 1.7 0.01 2 475 . 48 GLN HG2 H 2.29 0.01 2 476 . 48 GLN HG3 H 2.12 0.01 2 477 . 48 GLN HE21 H 7.65 0.01 2 478 . 48 GLN HE22 H 6.6 0.01 2 479 . 48 GLN C C 174.10 0.2 1 480 . 48 GLN CA C 53.21 0.2 1 481 . 48 GLN CB C 28.20 0.2 1 482 . 48 GLN CG C 31.58 0.2 1 483 . 48 GLN N N 112.70 0.2 1 484 . 48 GLN NE2 N 113.50 0.2 1 485 . 49 LEU H H 7.3 0.01 1 486 . 49 LEU HA H 3.44 0.01 1 487 . 49 LEU HB2 H 1.66 0.01 2 488 . 49 LEU HB3 H 1.6 0.01 2 489 . 49 LEU HG H 1.45 0.01 1 490 . 49 LEU HD1 H 0.78 0.01 2 491 . 49 LEU HD2 H 0.7 0.01 2 492 . 49 LEU C C 173.90 0.2 1 493 . 49 LEU CA C 51.15 0.2 1 494 . 49 LEU CB C 41.13 0.2 1 495 . 49 LEU CG C 24.20 0.2 1 496 . 49 LEU CD1 C 21.50 0.2 1 497 . 49 LEU CD2 C 20.10 0.2 1 498 . 49 LEU N N 122.30 0.2 1 499 . 50 PRO HA H 4.16 0.01 1 500 . 50 PRO HB2 H 2.05 0.01 2 501 . 50 PRO HB3 H 2 0.01 2 502 . 50 PRO HD2 H 3.2 0.01 1 503 . 50 PRO HD3 H 3.2 0.01 1 504 . 50 PRO C C 176.20 0.2 1 505 . 50 PRO CA C 63.04 0.2 1 506 . 50 PRO CB C 28.39 0.2 1 507 . 51 HIS H H 9.74 0.01 1 508 . 51 HIS HA H 4.47 0.01 1 509 . 51 HIS HB2 H 3.33 0.01 2 510 . 51 HIS HB3 H 3.04 0.01 2 511 . 51 HIS HD1 H 6.79 0.01 3 512 . 51 HIS HD2 H 8.72 0.01 3 513 . 51 HIS C C 174.60 0.2 1 514 . 51 HIS CA C 55.62 0.2 1 515 . 51 HIS CB C 25.23 0.2 1 516 . 51 HIS N N 116.90 0.2 1 517 . 52 LEU H H 8.01 0.01 1 518 . 52 LEU HA H 4.2 0.01 1 519 . 52 LEU HB2 H 1.6 0.01 2 520 . 52 LEU HB3 H 1.55 0.01 2 521 . 52 LEU HG H 1.42 0.01 1 522 . 52 LEU HD1 H 0.78 0.01 1 523 . 52 LEU HD2 H 0.78 0.01 1 524 . 52 LEU C C 174.70 0.2 1 525 . 52 LEU CA C 54.19 0.2 1 526 . 52 LEU CB C 39.91 0.2 1 527 . 52 LEU CG C 25.39 0.2 1 528 . 52 LEU CD1 C 19.43 0.2 1 529 . 52 LEU CD2 C 19.43 0.2 1 530 . 52 LEU N N 118.10 0.2 1 531 . 53 LEU H H 7.78 0.01 1 532 . 53 LEU HA H 4.53 0.01 1 533 . 53 LEU HB2 H 1.63 0.01 2 534 . 53 LEU HB3 H 1.58 0.01 2 535 . 53 LEU HG H 1.5 0.01 1 536 . 53 LEU HD1 H 0.75 0.01 1 537 . 53 LEU HD2 H 0.75 0.01 1 538 . 53 LEU C C 173.20 0.2 1 539 . 53 LEU CA C 50.82 0.2 1 540 . 53 LEU CB C 38.02 0.2 1 541 . 53 LEU CG C 23.98 0.2 1 542 . 53 LEU CD1 C 21.79 0.2 1 543 . 53 LEU CD2 C 21.79 0.2 1 544 . 53 LEU N N 117.60 0.2 1 545 . 54 LYS H H 7.1 0.01 1 546 . 54 LYS HA H 3.97 0.01 1 547 . 54 LYS HB2 H 1.8 0.01 2 548 . 54 LYS HB3 H 1.75 0.01 2 549 . 54 LYS HG2 H 1.28 0.01 1 550 . 54 LYS HG3 H 1.28 0.01 1 551 . 54 LYS HD2 H 1.69 0.01 1 552 . 54 LYS HD3 H 1.69 0.01 1 553 . 54 LYS HE2 H 3.1 0.01 1 554 . 54 LYS HE3 H 3.1 0.01 1 555 . 54 LYS C C 174.10 0.2 1 556 . 54 LYS CA C 55.81 0.2 1 557 . 54 LYS CB C 29.96 0.2 1 558 . 54 LYS CG C 21.45 0.2 1 559 . 54 LYS CD C 26.57 0.2 1 560 . 54 LYS CE C 39.45 0.2 1 561 . 54 LYS N N 120.20 0.2 1 562 . 55 ASP H H 8.41 0.01 1 563 . 55 ASP HA H 4.68 0.01 1 564 . 55 ASP HB2 H 2.74 0.01 2 565 . 55 ASP HB3 H 2.46 0.01 2 566 . 55 ASP C C 174.20 0.2 1 567 . 55 ASP CA C 51.13 0.2 1 568 . 55 ASP CB C 37.71 0.2 1 569 . 55 ASP N N 118.20 0.2 1 570 . 56 VAL H H 7.58 0.01 1 571 . 56 VAL HA H 3.84 0.01 1 572 . 56 VAL HB H 2.06 0.01 1 573 . 56 VAL HG1 H 0.78 0.01 1 574 . 56 VAL HG2 H 0.75 0.01 1 575 . 56 VAL C C 173.60 0.2 1 576 . 56 VAL CA C 60.30 0.2 1 577 . 56 VAL CB C 29.27 0.2 1 578 . 56 VAL CG1 C 18.42 0.2 1 579 . 56 VAL CG2 C 18.42 0.2 1 580 . 56 VAL N N 119.50 0.2 1 581 . 57 GLY H H 8.58 0.01 1 582 . 57 GLY HA2 H 3.96 0.01 2 583 . 57 GLY HA3 H 3.72 0.01 2 584 . 57 GLY C C 171.50 0.2 1 585 . 57 GLY CA C 42.80 0.2 1 586 . 57 GLY N N 112.30 0.2 1 587 . 58 SER H H 7.99 0.01 1 588 . 58 SER HA H 3.97 0.01 1 589 . 58 SER HB2 H 3.75 0.01 1 590 . 58 SER HB3 H 3.75 0.01 1 591 . 58 SER CA C 54.24 0.2 1 592 . 58 SER CB C 61.08 0.2 1 593 . 58 SER N N 114.90 0.2 1 594 . 59 LEU HA H 3.41 0.01 1 595 . 59 LEU CA C 55.80 0.2 1 596 . 59 LEU CB C 39.28 0.2 1 597 . 59 LEU CG C 24.55 0.2 1 598 . 59 LEU CD1 C 23.65 0.2 1 599 . 59 LEU CD2 C 20.10 0.2 1 600 . 60 ASP H H 8.2 0.01 1 601 . 60 ASP HA H 4.28 0.01 1 602 . 60 ASP HB2 H 2.52 0.01 2 603 . 60 ASP HB3 H 2.48 0.01 2 604 . 60 ASP C C 176.00 0.2 1 605 . 60 ASP CA C 55.00 0.2 1 606 . 60 ASP CB C 37.84 0.2 1 607 . 60 ASP N N 118.90 0.2 1 608 . 61 GLU H H 7.79 0.01 1 609 . 61 GLU HA H 3.51 0.01 1 610 . 61 GLU HB2 H 2.02 0.01 2 611 . 61 GLU HB3 H 1.83 0.01 2 612 . 61 GLU HG2 H 2.25 0.01 2 613 . 61 GLU HG3 H 2.15 0.01 2 614 . 61 GLU C C 176.70 0.2 1 615 . 61 GLU CA C 55.92 0.2 1 616 . 61 GLU CB C 26.65 0.2 1 617 . 61 GLU CG C 33.26 0.2 1 618 . 61 GLU N N 119.70 0.2 1 619 . 62 LYS H H 7.93 0.01 1 620 . 62 LYS HA H 4.14 0.01 1 621 . 62 LYS HB2 H 1.86 0.01 2 622 . 62 LYS HB3 H 1.8 0.01 2 623 . 62 LYS HG2 H 1.22 0.01 1 624 . 62 LYS HG3 H 1.22 0.01 1 625 . 62 LYS HD2 H 1.73 0.01 2 626 . 62 LYS HD3 H 1.65 0.01 2 627 . 62 LYS C C 175.70 0.2 1 628 . 62 LYS CA C 54.88 0.2 1 629 . 62 LYS CB C 28.83 0.2 1 630 . 62 LYS CG C 20.16 0.2 1 631 . 62 LYS CD C 23.81 0.2 1 632 . 62 LYS CE C 39.17 0.2 1 633 . 62 LYS N N 120.70 0.2 1 634 . 63 MET H H 8.23 0.01 1 635 . 63 MET HA H 3.3 0.01 1 636 . 63 MET HB2 H 1.72 0.01 2 637 . 63 MET HB3 H 1.65 0.01 2 638 . 63 MET HG2 H 2.21 0.01 2 639 . 63 MET HG3 H 2.1 0.01 2 640 . 63 MET C C 174.10 0.2 1 641 . 63 MET CA C 56.64 0.2 1 642 . 63 MET CB C 28.52 0.2 1 643 . 63 MET CG C 30.11 0.2 1 644 . 63 MET N N 119.10 0.2 1 645 . 64 LYS H H 7.16 0.01 1 646 . 64 LYS HA H 4.03 0.01 1 647 . 64 LYS HB2 H 1.89 0.01 2 648 . 64 LYS HB3 H 1.8 0.01 2 649 . 64 LYS HG2 H 1.36 0.01 1 650 . 64 LYS HG3 H 1.36 0.01 1 651 . 64 LYS HD2 H 1.6 0.01 1 652 . 64 LYS HD3 H 1.6 0.01 1 653 . 64 LYS C C 176.50 0.2 1 654 . 64 LYS CA C 57.16 0.2 1 655 . 64 LYS CB C 29.62 0.2 1 656 . 64 LYS CG C 22.58 0.2 1 657 . 64 LYS CD C 26.91 0.2 1 658 . 64 LYS CE C 39.50 0.2 1 659 . 64 LYS N N 116.00 0.2 1 660 . 65 THR H H 7.8 0.01 1 661 . 65 THR HA H 4.19 0.01 1 662 . 65 THR HB H 3.96 0.01 1 663 . 65 THR HG2 H 1.21 0.01 1 664 . 65 THR C C 173.60 0.2 1 665 . 65 THR CA C 62.49 0.2 1 666 . 65 THR CB C 66.62 0.2 1 667 . 65 THR CG2 C 19.37 0.2 1 668 . 65 THR N N 111.50 0.2 1 669 . 66 LEU H H 7.54 0.01 1 670 . 66 LEU HA H 4.18 0.01 1 671 . 66 LEU HB2 H 1.65 0.01 2 672 . 66 LEU HB3 H 1.6 0.01 2 673 . 66 LEU HG H 1.17 0.01 1 674 . 66 LEU HD1 H 0.8 0.01 2 675 . 66 LEU HD2 H 0.75 0.01 2 676 . 66 LEU C C 173.80 0.2 1 677 . 66 LEU CA C 52.51 0.2 1 678 . 66 LEU CB C 41.01 0.2 1 679 . 66 LEU CG C 25.78 0.2 1 680 . 66 LEU CD1 C 23.76 0.2 1 681 . 66 LEU CD2 C 23.76 0.2 1 682 . 66 LEU N N 120.20 0.2 1 683 . 67 ASP H H 7.56 0.01 1 684 . 67 ASP HA H 4.6 0.01 1 685 . 67 ASP HB2 H 2.86 0.01 1 686 . 67 ASP HB3 H 2.86 0.01 1 687 . 67 ASP C C 175.00 0.2 1 688 . 67 ASP CA C 49.72 0.2 1 689 . 67 ASP CB C 36.36 0.2 1 690 . 67 ASP N N 119.30 0.2 1 691 . 68 VAL H H 8.04 0.01 1 692 . 68 VAL HA H 3.88 0.01 1 693 . 68 VAL HB H 2.21 0.01 1 694 . 68 VAL HG1 H 1.01 0.01 1 695 . 68 VAL HG2 H 1.01 0.01 1 696 . 68 VAL C C 174.70 0.2 1 697 . 68 VAL CA C 62.39 0.2 1 698 . 68 VAL CB C 29.07 0.2 1 699 . 68 VAL CG1 C 20.16 0.2 1 700 . 68 VAL CG2 C 20.16 0.2 1 701 . 68 VAL N N 123.20 0.2 1 702 . 69 ASN H H 7.84 0.01 1 703 . 69 ASN HA H 4.82 0.01 1 704 . 69 ASN HB2 H 3.23 0.01 2 705 . 69 ASN HB3 H 2.71 0.01 2 706 . 69 ASN C C 171.50 0.2 1 707 . 69 ASN CA C 49.13 0.2 1 708 . 69 ASN CB C 34.44 0.2 1 709 . 69 ASN N N 114.90 0.2 1 710 . 70 GLN H H 7.76 0.01 1 711 . 70 GLN HA H 3.97 0.01 1 712 . 70 GLN HB2 H 2.15 0.01 2 713 . 70 GLN HB3 H 2.05 0.01 2 714 . 70 GLN HG2 H 2.28 0.01 1 715 . 70 GLN HG3 H 2.28 0.01 1 716 . 70 GLN HE21 H 7.9 0.01 2 717 . 70 GLN HE22 H 6.85 0.01 2 718 . 70 GLN C C 175.00 0.2 1 719 . 70 GLN CA C 54.57 0.2 1 720 . 70 GLN CB C 23.77 0.2 1 721 . 70 GLN CG C 31.74 0.2 1 722 . 70 GLN N N 114.80 0.2 1 723 . 70 GLN NE2 N 112.10 0.2 1 724 . 71 ASP H H 8.38 0.01 1 725 . 71 ASP HA H 4.82 0.01 1 726 . 71 ASP HB2 H 3.05 0.01 1 727 . 71 ASP HB3 H 3.05 0.01 1 728 . 71 ASP C C 174.50 0.2 1 729 . 71 ASP CA C 50.10 0.2 1 730 . 71 ASP CB C 37.81 0.2 1 731 . 71 ASP N N 118.20 0.2 1 732 . 72 SER H H 10.37 0.01 1 733 . 72 SER HA H 4.27 0.01 1 734 . 72 SER HB2 H 3.99 0.01 2 735 . 72 SER HB3 H 3.7 0.01 2 736 . 72 SER C C 169.20 0.2 1 737 . 72 SER CA C 57.51 0.2 1 738 . 72 SER CB C 59.36 0.2 1 739 . 72 SER N N 115.50 0.2 1 740 . 73 GLU H H 7.57 0.01 1 741 . 73 GLU HA H 4.95 0.01 1 742 . 73 GLU HB2 H 1.76 0.01 2 743 . 73 GLU HB3 H 1.51 0.01 2 744 . 73 GLU HG2 H 2.02 0.01 2 745 . 73 GLU HG3 H 1.95 0.01 2 746 . 73 GLU C C 173.50 0.2 1 747 . 73 GLU CA C 50.96 0.2 1 748 . 73 GLU CB C 30.68 0.2 1 749 . 73 GLU CG C 32.39 0.2 1 750 . 73 GLU N N 116.40 0.2 1 751 . 74 LEU H H 10.36 0.01 1 752 . 74 LEU HA H 5.72 0.01 1 753 . 74 LEU HB2 H 2.14 0.01 1 754 . 74 LEU HB3 H 2.14 0.01 1 755 . 74 LEU HG H 1.47 0.01 1 756 . 74 LEU HD1 H 0.58 0.01 1 757 . 74 LEU HD2 H 0.58 0.01 1 758 . 74 LEU C C 174.90 0.01 1 759 . 74 LEU CA C 49.93 0.2 1 760 . 74 LEU CB C 39.74 0.2 1 761 . 74 LEU CG C 23.81 0.2 1 762 . 74 LEU CD1 C 20.33 0.2 1 763 . 74 LEU CD2 C 20.33 0.2 1 764 . 74 LEU N N 123.50 0.2 1 765 . 75 ARG H H 8.92 0.01 1 766 . 75 ARG HA H 4.85 0.01 1 767 . 75 ARG HB2 H 2.28 0.01 2 768 . 75 ARG HB3 H 1.99 0.01 2 769 . 75 ARG HG2 H 1.72 0.01 1 770 . 75 ARG HG3 H 1.72 0.01 1 771 . 75 ARG HD2 H 3.08 0.01 1 772 . 75 ARG HD3 H 3.08 0.01 1 773 . 75 ARG C C 174.30 0.2 1 774 . 75 ARG CA C 52.82 0.2 1 775 . 75 ARG CB C 28.65 0.2 1 776 . 75 ARG CG C 27.50 0.2 1 777 . 75 ARG CD C 40.85 0.2 1 778 . 75 ARG N N 123.70 0.2 1 779 . 76 PHE H H 9.52 0.01 1 780 . 76 PHE HA H 4.7 0.01 1 781 . 76 PHE HB2 H 2.91 0.01 2 782 . 76 PHE HB3 H 2.63 0.01 2 783 . 76 PHE C C 174.40 0.2 1 784 . 76 PHE CA C 61.16 0.2 1 785 . 76 PHE CB C 35.57 0.2 1 786 . 76 PHE CD1 C 132.00 0.2 1 787 . 76 PHE CD2 C 132.00 0.2 1 788 . 76 PHE CE1 C 130.50 0.2 1 789 . 76 PHE CE2 C 130.50 0.2 1 790 . 76 PHE N N 124.40 0.2 1 791 . 77 SER H H 8.95 0.01 1 792 . 77 SER HA H 4.03 0.01 1 793 . 77 SER HB2 H 3.96 0.01 1 794 . 77 SER HB3 H 3.96 0.01 1 795 . 77 SER C C 174.30 0.2 1 796 . 77 SER CA C 57.55 0.2 1 797 . 77 SER CB C 59.22 0.2 1 798 . 77 SER N N 113.20 0.2 1 799 . 78 GLU H H 7.08 0.01 1 800 . 78 GLU HA H 4.4 0.01 1 801 . 78 GLU HB2 H 2.29 0.01 2 802 . 78 GLU HB3 H 2.1 0.01 2 803 . 78 GLU HG2 H 2.42 0.01 2 804 . 78 GLU HG3 H 2.4 0.01 2 805 . 78 GLU C C 176.50 0.2 1 806 . 78 GLU CA C 55.73 0.2 1 807 . 78 GLU CB C 27.71 0.2 1 808 . 78 GLU CG C 42.60 0.2 1 809 . 78 GLU N N 123.70 0.2 1 810 . 79 TYR H H 7.84 0.01 1 811 . 79 TYR HA H 4.08 0.01 1 812 . 79 TYR HB2 H 2.85 0.01 2 813 . 79 TYR HB3 H 2.7 0.01 2 814 . 79 TYR HD1 H 6.99 0.01 1 815 . 79 TYR HD2 H 6.99 0.01 1 816 . 79 TYR HE1 H 6.67 0.01 1 817 . 79 TYR HE2 H 6.67 0.01 1 818 . 79 TYR C C 176.20 0.2 1 819 . 79 TYR CA C 57.77 0.2 1 820 . 79 TYR CB C 36.64 0.2 1 821 . 79 TYR CD1 C 131.50 0.2 1 822 . 79 TYR CD2 C 131.50 0.2 1 823 . 79 TYR CE1 C 120.00 0.2 1 824 . 79 TYR CE2 C 120.00 0.2 1 825 . 79 TYR N N 121.10 0.2 1 826 . 80 TRP H H 9.3 0.01 1 827 . 80 TRP HA H 3.74 0.01 1 828 . 80 TRP HB2 H 3.01 0.01 2 829 . 80 TRP HB3 H 2.74 0.01 2 830 . 80 TRP HD1 H 7.16 0.01 1 831 . 80 TRP HE1 H 10.24 0.01 1 832 . 80 TRP C C 175.50 0.2 1 833 . 80 TRP CA C 56.64 0.2 1 834 . 80 TRP CB C 26.64 0.2 1 835 . 80 TRP N N 120.80 0.2 1 836 . 80 TRP NE1 N 129.90 0.2 1 837 . 81 ARG H H 7.24 0.01 1 838 . 81 ARG HA H 3.97 0.01 1 839 . 81 ARG HB2 H 1.96 0.01 2 840 . 81 ARG HB3 H 1.9 0.01 2 841 . 81 ARG HG2 H 1.54 0.01 2 842 . 81 ARG HG3 H 1.45 0.01 2 843 . 81 ARG HD2 H 3.18 0.01 1 844 . 81 ARG HD3 H 3.18 0.01 1 845 . 81 ARG C C 176.30 0.2 1 846 . 81 ARG CA C 56.91 0.2 1 847 . 81 ARG CB C 26.69 0.2 1 848 . 81 ARG CG C 24.15 0.2 1 849 . 81 ARG CD C 40.52 0.2 1 850 . 81 ARG N N 118.8 0.2 1 851 . 82 LEU H H 6.88 0.01 1 852 . 82 LEU HA H 3.95 0.01 1 853 . 82 LEU HB2 H 2.25 0.01 1 854 . 82 LEU HB3 H 2.25 0.01 1 855 . 82 LEU HG H 1.51 0.01 1 856 . 82 LEU HD1 H 0.82 0.01 1 857 . 82 LEU HD2 H 0.82 0.01 1 858 . 82 LEU C C 174.70 0.2 1 859 . 82 LEU CA C 55.03 0.2 1 860 . 82 LEU CB C 37.19 0.2 1 861 . 82 LEU CG C 24.55 0.2 1 862 . 82 LEU CD1 C 19.93 0.2 1 863 . 82 LEU CD2 C 22.52 0.2 1 864 . 82 LEU N N 120.20 0.2 1 865 . 83 ILE H H 7.49 0.01 1 866 . 83 ILE HA H 3.23 0.01 1 867 . 83 ILE HB H 1.42 0.01 1 868 . 83 ILE HG12 H 0.79 0.01 2 869 . 83 ILE HG13 H 1.37 0.01 2 870 . 83 ILE HG2 H 0.75 0.01 1 871 . 83 ILE HD1 H 0.7 0.01 1 872 . 83 ILE C C 175.30 0.2 1 873 . 83 ILE CA C 59.25 0.2 1 874 . 83 ILE CB C 30.59 0.2 1 875 . 83 ILE CG1 C 24.55 0.2 1 876 . 83 ILE CG2 C 20.50 0.2 1 877 . 83 ILE CD1 C 15.01 0.2 1 878 . 83 ILE N N 117.20 0.2 1 879 . 84 GLY H H 7.79 0.01 1 880 . 84 GLY HA2 H 3.65 0.01 1 881 . 84 GLY HA3 H 3.65 0.01 1 882 . 84 GLY C C 173.60 0.2 1 883 . 84 GLY CA C 44.32 0.2 1 884 . 84 GLY N N 104.50 0.2 1 885 . 85 GLU H H 7.68 0.01 1 886 . 85 GLU HA H 3.81 0.01 1 887 . 85 GLU HB2 H 2.07 0.01 2 888 . 85 GLU HB3 H 1.95 0.01 2 889 . 85 GLU HG2 H 2.3 0.01 2 890 . 85 GLU HG3 H 2.25 0.01 2 891 . 85 GLU C C 176.90 0.2 1 892 . 85 GLU CA C 56.20 0.2 1 893 . 85 GLU CB C 26.51 0.2 1 894 . 85 GLU CG C 33.49 0.2 1 895 . 85 GLU N N 123.10 0.2 1 896 . 86 LEU H H 8.04 0.01 1 897 . 86 LEU HA H 3.94 0.01 1 898 . 86 LEU HB2 H 1.78 0.01 2 899 . 86 LEU HB3 H 1.65 0.01 2 900 . 86 LEU HG H 1.45 0.01 1 901 . 86 LEU HD1 H 0.79 0.01 1 902 . 86 LEU HD2 H 0.79 0.01 1 903 . 86 LEU C C 176.50 0.2 1 904 . 86 LEU CA C 54.51 0.2 1 905 . 86 LEU CB C 38.49 0.2 1 906 . 86 LEU CG C 29.89 0.2 1 907 . 86 LEU CD1 C 24.77 0.2 1 908 . 86 LEU CD2 C 24.77 0.2 1 909 . 86 LEU N N 118.80 0.2 1 910 . 87 ALA H H 8.67 0.01 1 911 . 87 ALA HA H 3.56 0.01 1 912 . 87 ALA HB H 1.26 0.01 1 913 . 87 ALA C C 175.90 0.2 1 914 . 87 ALA CA C 51.57 0.2 1 915 . 87 ALA CB C 15.07 0.2 1 916 . 87 ALA N N 121.50 0.2 1 917 . 88 LYS H H 7.34 0.01 1 918 . 88 LYS HA H 3.63 0.01 1 919 . 88 LYS HB2 H 1.71 0.01 2 920 . 88 LYS HB3 H 1.7 0.01 2 921 . 88 LYS HG2 H 1.52 0.01 1 922 . 88 LYS HG3 H 1.52 0.01 1 923 . 88 LYS HD2 H 1.65 0.01 1 924 . 88 LYS HD3 H 1.65 0.01 1 925 . 88 LYS HE2 H 3.05 0.01 1 926 . 88 LYS HE3 H 3.05 0.01 1 927 . 88 LYS C C 175.00 0.2 1 928 . 88 LYS CA C 55.98 0.2 1 929 . 88 LYS CB C 29.50 0.2 1 930 . 88 LYS CG C 22.46 0.2 1 931 . 88 LYS CD C 26.80 0.2 1 932 . 88 LYS CE C 39.28 0.2 1 933 . 88 LYS N N 116.10 0.2 1 934 . 89 GLU H H 7.31 0.01 1 935 . 89 GLU HA H 4.1 0.01 1 936 . 89 GLU HB2 H 2.04 0.01 2 937 . 89 GLU HB3 H 1.95 0.01 2 938 . 89 GLU HG2 H 2.25 0.01 2 939 . 89 GLU HG3 H 2.2 0.01 2 940 . 89 GLU C C 175.20 0.2 1 941 . 89 GLU CA C 54.27 0.2 1 942 . 89 GLU CB C 27.22 0.2 1 943 . 89 GLU CG C 32.93 0.2 1 944 . 89 GLU N N 119.90 0.2 1 945 . 90 VAL H H 7.94 0.01 1 946 . 90 VAL HA H 4.29 0.01 1 947 . 90 VAL HB H 2.09 0.01 1 948 . 90 VAL HG1 H 0.76 0.01 1 949 . 90 VAL HG2 H 0.76 0.01 1 950 . 90 VAL C C 174.60 0.2 1 951 . 90 VAL CA C 61.68 0.2 1 952 . 90 VAL CB C 29.32 0.2 1 953 . 90 VAL CG1 C 19.09 0.2 1 954 . 90 VAL CG2 C 19.09 0.2 1 955 . 90 VAL N N 122.80 0.2 1 956 . 91 ARG H H 7.57 0.01 1 957 . 91 ARG HA H 4.02 0.01 1 958 . 91 ARG HB2 H 1.47 0.01 2 959 . 91 ARG HB3 H 1.4 0.01 2 960 . 91 ARG HG2 H 1.56 0.01 1 961 . 91 ARG HG3 H 1.56 0.01 1 962 . 91 ARG HD2 H 3.12 0.01 1 963 . 91 ARG HD3 H 3.12 0.01 1 964 . 91 ARG C C 172.80 0.2 1 965 . 91 ARG CA C 53.12 0.2 1 966 . 91 ARG CB C 27.53 0.2 1 967 . 91 ARG CG C 28.00 0.2 1 968 . 91 ARG CD C 40.52 0.2 1 969 . 91 ARG N N 118.00 0.2 1 970 . 92 LYS H H 7.85 0.01 1 971 . 92 LYS HA H 4.05 0.01 1 972 . 92 LYS HB2 H 1.66 0.01 2 973 . 92 LYS HB3 H 1.6 0.01 2 974 . 92 LYS HG2 H 1.02 0.01 2 975 . 92 LYS HG3 H 1.2 0.01 2 976 . 92 LYS HD2 H 1.55 0.01 1 977 . 92 LYS HD3 H 1.55 0.01 1 978 . 92 LYS HE2 H 3.18 0.01 1 979 . 92 LYS HE3 H 3.18 0.01 1 980 . 92 LYS C C 173.70 0.2 1 981 . 92 LYS CA C 54.05 0.2 1 982 . 92 LYS CB C 29.90 0.2 1 983 . 92 LYS CG C 22.02 0.2 1 984 . 92 LYS CD C 26.40 0.2 1 985 . 92 LYS CE C 39.45 0.2 1 986 . 92 LYS N N 121.10 0.2 1 987 . 93 GLU H H 7.2 0.01 1 988 . 93 GLU HA H 4 0.01 1 989 . 93 GLU HB2 H 2.07 0.01 2 990 . 93 GLU HB3 H 2 0.01 2 991 . 93 GLU HG2 H 2.28 0.01 2 992 . 93 GLU HG3 H 2.2 0.01 2 993 . 93 GLU CA C 56.12 0.2 1 994 . 93 GLU CB C 25.46 0.2 1 995 . 93 GLU CG C 32.39 0.2 1 996 . 93 GLU N N 119.90 0.2 1 997 . 94 LYS C C 175.50 0.2 1 998 . 94 LYS CA C 54.38 0.2 1 999 . 94 LYS CB C 28.50 0.2 1 1000 . 94 LYS CG C 21.55 0.2 1 1001 . 94 LYS CD C 25.20 0.2 1 1002 . 94 LYS CE C 38.35 0.2 1 1003 . 95 ALA H H 8.06 0.01 1 1004 . 95 ALA HA H 3.89 0.01 1 1005 . 95 ALA HB H 1.37 0.01 1 1006 . 95 ALA C C 176.00 0.2 1 1007 . 95 ALA CA C 50.84 0.2 1 1008 . 95 ALA CB C 15.91 0.2 1 1009 . 95 ALA N N 121.50 0.2 1 1010 . 96 LEU H H 7.51 0.01 1 1011 . 96 LEU HA H 4.08 0.01 1 1012 . 96 LEU HB2 H 1.65 0.01 2 1013 . 96 LEU HB3 H 1.6 0.01 2 1014 . 96 LEU HG H 1.35 0.01 1 1015 . 96 LEU HD1 H 0.79 0.01 2 1016 . 96 LEU HD2 H 0.76 0.01 2 1017 . 96 LEU C C 175.70 0.2 1 1018 . 96 LEU CA C 53.42 0.2 1 1019 . 96 LEU CB C 39.16 0.2 1 1020 . 96 LEU CG C 24.30 0.2 1 1021 . 96 LEU CD1 C 20.15 0.2 1 1022 . 96 LEU CD2 C 22.10 0.2 1 1023 . 96 LEU N N 118.20 0.2 1 1024 . 97 GLY H H 7.81 0.01 1 1025 . 97 GLY HA2 H 3.81 0.01 1 1026 . 97 GLY HA3 H 3.81 0.01 1 1027 . 97 GLY C C 171.60 0.2 1 1028 . 97 GLY CA C 42.91 0.2 1 1029 . 97 GLY N N 106.90 0.2 1 1030 . 98 ILE H H 7.57 0.01 1 1031 . 98 ILE HA H 4.02 0.01 1 1032 . 98 ILE HB H 1.76 0.01 1 1033 . 98 ILE HG12 H 0.75 0.01 2 1034 . 98 ILE HG13 H 1.45 0.01 2 1035 . 98 ILE HG2 H 0.7 0.01 1 1036 . 98 ILE HD1 H 0.3 0.01 1 1037 . 98 ILE C C 173.4 0.2 1 1038 . 98 ILE CA C 58.66 0.2 1 1039 . 98 ILE CB C 35.67 0.2 1 1040 . 98 ILE CG1 C 28.5 0.2 1 1041 . 98 ILE CG2 C 15.35 0.2 1 1042 . 98 ILE CD1 C 10.2 0.2 1 1043 . 98 ILE N N 119.2 0.2 1 1044 . 99 ARG H H 8.13 0.01 1 1045 . 99 ARG HA H 4.24 0.01 1 1046 . 99 ARG HB2 H 1.73 0.01 2 1047 . 99 ARG HB3 H 1.7 0.01 2 1048 . 99 ARG HG2 H 1.55 0.01 2 1049 . 99 ARG HG3 H 1.5 0.01 2 1050 . 99 ARG HD2 H 3.1 0.01 2 1051 . 99 ARG HD3 H 3 0.01 2 1052 . 99 ARG C C 173.3 0.2 1 1053 . 99 ARG CA C 52.94 0.2 1 1054 . 99 ARG CB C 27.99 0.2 1 1055 . 99 ARG CG C 26.54 0.2 1 1056 . 99 ARG CD C 40.14 0.2 1 1057 . 99 ARG N N 124.6 0.2 1 1058 . 100 LYS H H 8.27 0.01 1 1059 . 100 LYS HA H 4.2 0.01 1 1060 . 100 LYS HB2 H 1.71 0.01 2 1061 . 100 LYS HB3 H 1.7 0.01 2 1062 . 100 LYS HG2 H 1.32 0.01 2 1063 . 100 LYS HG3 H 1.3 0.01 2 1064 . 100 LYS HD2 H 1.58 0.01 2 1065 . 100 LYS HD3 H 1.55 0.01 2 1066 . 100 LYS HE2 H 3.13 0.01 1 1067 . 100 LYS HE3 H 3.05 0.01 1 1068 . 100 LYS C C 172.8 0.2 1 1069 . 100 LYS CA C 53.34 0.2 1 1070 . 100 LYS CB C 30.17 0.2 1 1071 . 100 LYS CG C 27.22 0.2 1 1072 . 100 LYS CD C 39.2 0.2 1 1073 . 100 LYS N N 123.5 0.2 1 1074 . 101 LYS H H 7.91 0.2 1 1075 . 101 LYS HA H 4.04 0.01 1 1076 . 101 LYS HB2 H 1.69 0.01 2 1077 . 101 LYS HB3 H 1.65 0.01 2 1078 . 101 LYS HG2 H 1.3 0.01 2 1079 . 101 LYS HG3 H 1.25 0.01 2 1080 . 101 LYS HD2 H 1.69 0.01 2 1081 . 101 LYS HD3 H 1.65 0.01 2 1082 . 101 LYS HE2 H 3.2 0.01 1 1083 . 101 LYS HE3 H 3.2 0.01 1 1084 . 101 LYS C C 173.50 0.2 1 1085 . 101 LYS CA C 55.01 0.2 1 1086 . 101 LYS CB C 30.60 0.2 1 1087 . 101 LYS CG C 27.30 0.2 1 1088 . 101 LYS CD C 40.10 0.2 1 1089 . 101 LYS N N 127.90 0.2 1 stop_ save_