data_15531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H 13C and 15N chemical shift for human Granulocyte Macrophage Colony-Stimulating Factor ; _BMRB_accession_number 15531 _BMRB_flat_file_name bmr15531.str _Entry_type original _Submission_date 2007-10-18 _Accession_date 2007-10-18 _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 Sauve Simon . . 2 Gingras Genevieve . . 3 Aubin Yves . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 462 "13C chemical shifts" 474 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID' 2008-06-04 update BMRB 'complete entry citation' 2007-12-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of human granulocyte-macrophage colony-stimulating factor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636911 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sauve Simon . . 2 Gingras Genevieve . . 3 Aubin Yves . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5 _Page_last 7 _Year 2008 _Details . loop_ _Keyword 'Granulocyte-macrophage colony-stimulating factor' NMR 'protein characterization' 'recombinant protein therapeutics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name rhGM-CSF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'molecule 1' $rhGM-CSF stop_ _System_molecular_weight 14477 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_rhGM-CSF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rhGM-CSF _Molecular_mass 14477.5 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'hematopoietic cell growth factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; APARSPSPSTQPWEHVNAIQ EARRLLNLSRDTAAEMNETV EVISEMFDLQEPTCLQTRLE LYKQGLRGSLTKLKGPLTMM ASHYKQHCPPTPETSCATQI ITFESFKENLKDFLLVIPFD CWEPVQE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 ALA 4 ARG 5 SER 6 PRO 7 SER 8 PRO 9 SER 10 THR 11 GLN 12 PRO 13 TRP 14 GLU 15 HIS 16 VAL 17 ASN 18 ALA 19 ILE 20 GLN 21 GLU 22 ALA 23 ARG 24 ARG 25 LEU 26 LEU 27 ASN 28 LEU 29 SER 30 ARG 31 ASP 32 THR 33 ALA 34 ALA 35 GLU 36 MET 37 ASN 38 GLU 39 THR 40 VAL 41 GLU 42 VAL 43 ILE 44 SER 45 GLU 46 MET 47 PHE 48 ASP 49 LEU 50 GLN 51 GLU 52 PRO 53 THR 54 CYS 55 LEU 56 GLN 57 THR 58 ARG 59 LEU 60 GLU 61 LEU 62 TYR 63 LYS 64 GLN 65 GLY 66 LEU 67 ARG 68 GLY 69 SER 70 LEU 71 THR 72 LYS 73 LEU 74 LYS 75 GLY 76 PRO 77 LEU 78 THR 79 MET 80 MET 81 ALA 82 SER 83 HIS 84 TYR 85 LYS 86 GLN 87 HIS 88 CYS 89 PRO 90 PRO 91 THR 92 PRO 93 GLU 94 THR 95 SER 96 CYS 97 ALA 98 THR 99 GLN 100 ILE 101 ILE 102 THR 103 PHE 104 GLU 105 SER 106 PHE 107 LYS 108 GLU 109 ASN 110 LEU 111 LYS 112 ASP 113 PHE 114 LEU 115 LEU 116 VAL 117 ILE 118 PRO 119 PHE 120 ASP 121 CYS 122 TRP 123 GLU 124 PRO 125 VAL 126 GLN 127 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 1CSG "Three-Dimensional Structure Of Recombinant Human Granulocyte-Macrophage Colony-Stimulating Factor" 100.00 127 100.00 100.00 4.08e-88 PDB 2GMF "Human Granulocyte Macrophage Colony Stimulating Factor" 100.00 127 100.00 100.00 4.08e-88 PDB 4NKQ "Structure Of A Cytokine Receptor Complex" 100.00 127 100.00 100.00 4.08e-88 PDB 4RS1 "Crystal Structure Of Receptor-cytokine Complex" 88.19 112 100.00 100.00 2.01e-76 PDB 5C7X "Crystal Structure Of Mor04357, A Neutralizing Anti-human Gm-csf Antibody Fab Fragment In Complex With Human Gm-csf" 100.00 127 100.00 100.00 4.08e-88 PDB 5D70 "Crystal Structure Of Mor03929, A Neutralizing Anti-human Gm-csf Antibody Fab Fragment In Complex With Human Gm-csf" 100.00 127 100.00 100.00 4.08e-88 PDB 5D71 "Crystal Structure Of Mor04302, A Neutralizing Anti-human Gm-csf Antibody Fab Fragment In Complex With Human Gm-csf" 100.00 144 100.00 100.00 5.09e-88 PDB 5D72 "Crystal Structure Of Mor04252, A Neutralizing Anti-human Gm-csf Antibody Fab Fragment In Complex With Human Gm-csf" 97.64 141 100.00 100.00 7.46e-86 DBJ BAI23240 "human granulocyte-macrophage colony stimulating factor [eukaryotic synthetic construct]" 100.00 144 100.00 100.00 5.09e-88 DBJ BAJ21159 "colony stimulating factor 2 [synthetic construct]" 100.00 144 100.00 100.00 5.09e-88 EMBL CAA26822 "unnamed protein product [Homo sapiens]" 100.00 144 100.00 100.00 5.09e-88 GB AAA52121 "colony-stimulating factor [Homo sapiens]" 100.00 144 99.21 99.21 3.83e-87 GB AAA52122 "granulocyte/macrophage colony-stimulating factor [Homo sapiens]" 100.00 144 100.00 100.00 5.09e-88 GB AAA52578 "GM-CSF [Homo sapiens]" 100.00 144 100.00 100.00 5.09e-88 GB AAA98768 "granulocyte-macrophage colony-stimulating factor [Homo sapiens]" 100.00 144 100.00 100.00 5.09e-88 GB AAC08707 "CSF1 [Homo sapiens]" 100.00 144 99.21 99.21 3.83e-87 REF NP_000749 "granulocyte-macrophage colony-stimulating factor precursor [Homo sapiens]" 100.00 144 100.00 100.00 5.09e-88 REF XP_002815902 "PREDICTED: granulocyte-macrophage colony-stimulating factor [Pongo abelii]" 100.00 144 97.64 99.21 3.48e-86 REF XP_003829363 "PREDICTED: granulocyte-macrophage colony-stimulating factor [Pan paniscus]" 100.00 144 98.43 99.21 6.00e-87 REF XP_004042512 "PREDICTED: granulocyte-macrophage colony-stimulating factor [Gorilla gorilla gorilla]" 100.00 144 99.21 100.00 2.50e-87 REF XP_527005 "PREDICTED: granulocyte-macrophage colony-stimulating factor [Pan troglodytes]" 100.00 144 98.43 99.21 6.00e-87 SP P04141 "RecName: Full=Granulocyte-macrophage colony-stimulating factor; Short=GM-CSF; AltName: Full=Colony-stimulating factor; Short=CS" 100.00 144 100.00 100.00 5.09e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rhGM-CSF Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $rhGM-CSF 'recombinant technology' . Escherichia coli BL21(DE3) pET15b10 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.4 mM rhGM-CSF 2 mM sodium phosphate 1 mM DSS 5% D2O pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhGM-CSF 400 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 2 mM 'natural abundance' DSS 1 mM 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'NMR spectra processing and displaying software' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 7.0.16 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'Visualization and analysis of NMR Data' save_ save_Smartnotebook _Saveframe_category software _Name Smartnotebook _Version 5.0.6 loop_ _Vendor _Address _Electronic_address 'Brian Sykes' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'software for protein sequential NMR asignments' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details ; Health Canada triple resonance cryoprobe ; save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details ; IRIC Montreal triple resonance cryoprobe ; save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details ; Health Canada triple resonance cryoprobe ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 2 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'molecule 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.500 . . 2 2 2 PRO HB2 H 2.371 . . 3 2 2 PRO HB3 H 1.919 . . 4 2 2 PRO CA C 62.820 . . 5 2 2 PRO CB C 31.790 . . 6 3 3 ALA H H 8.568 . . 7 3 3 ALA HA H 4.318 . . 8 3 3 ALA HB H 1.415 . . 9 3 3 ALA C C 177.627 . . 10 3 3 ALA CA C 52.282 . . 11 3 3 ALA CB C 18.909 . . 12 3 3 ALA N N 125.126 . . 13 4 4 ARG H H 8.430 . . 14 4 4 ARG HA H 4.372 . . 15 4 4 ARG HB2 H 1.852 . . 16 4 4 ARG C C 179.636 . . 17 4 4 ARG CA C 55.794 . . 18 4 4 ARG CB C 31.204 . . 19 4 4 ARG CD C 43.263 . 1 20 4 4 ARG CG C 26.971 . 1 21 4 4 ARG N N 120.614 . . 22 5 5 SER H H 8.492 . . 23 5 5 SER HA H 4.192 . . 24 5 5 SER CA C 59.950 . . 25 5 5 SER CB C 63.463 . . 26 5 5 SER N N 119.088 . . 27 6 6 PRO HA H 4.482 . . 28 6 6 PRO HB2 H 2.323 . . 29 6 6 PRO HB3 H 1.975 . . 30 6 6 PRO C C 177.018 . . 31 6 6 PRO CA C 63.406 . . 32 6 6 PRO CB C 31.790 . . 33 6 6 PRO CD C 50.766 . . 34 6 6 PRO CG C 27.339 . . 35 7 7 SER H H 8.426 . . 36 7 7 SER CA C 58.779 . . 37 7 7 SER CB C 64.048 . . 38 7 7 SER N N 115.560 . . 39 8 8 PRO HA H 4.504 . . 40 8 8 PRO HB2 H 2.311 . . 41 8 8 PRO HB3 H 1.947 . . 42 8 8 PRO C C 176.651 . . 43 8 8 PRO CA C 62.820 . . 44 8 8 PRO CB C 31.790 . . 45 9 9 SER H H 8.452 . . 46 9 9 SER HA H 4.492 . . 47 9 9 SER HB2 H 3.885 . . 48 9 9 SER C C 174.878 . . 49 9 9 SER CA C 58.136 . . 50 9 9 SER CB C 63.406 . . 51 9 9 SER N N 117.615 . . 52 10 10 THR H H 8.150 . . 53 10 10 THR HA H 4.390 . . 54 10 10 THR HB H 4.196 . . 55 10 10 THR HG2 H 1.192 . . 56 10 10 THR C C 174.265 . . 57 10 10 THR CA C 61.649 . . 58 10 10 THR CB C 69.846 . . 59 10 10 THR CG2 C 21.659 . . 60 10 10 THR N N 115.216 . . 61 11 11 GLN H H 8.220 . . 62 11 11 GLN HA H 4.164 . . 63 11 11 GLN HE21 H 6.881 . . 64 11 11 GLN HE22 H 7.205 . . 65 11 11 GLN CA C 55.910 . 1 66 11 11 GLN CB C 33.018 . . 67 11 11 GLN N N 123.201 . . 68 11 11 GLN NE2 N 110.036 . . 69 12 12 PRO HA H 4.529 . . 70 12 12 PRO HB2 H 2.438 . . 71 12 12 PRO HB3 H 2.183 . . 72 12 12 PRO C C 178.423 . . 73 12 12 PRO CA C 63.991 . . 74 12 12 PRO CB C 31.790 . . 75 12 12 PRO CD C 50.605 . . 76 12 12 PRO CG C 28.263 . . 77 13 13 TRP H H 9.024 . . 78 13 13 TRP HA H 4.824 . . 79 13 13 TRP C C 177.617 . . 80 13 13 TRP CA C 55.266 . . 81 13 13 TRP CB C 28.920 . . 82 13 13 TRP N N 124.366 . . 83 14 14 GLU H H 8.507 . . 84 14 14 GLU HA H 4.338 . . 85 14 14 GLU HB2 H 1.971 . . 86 14 14 GLU C C 175.882 . . 87 14 14 GLU CA C 59.332 . 1 88 14 14 GLU CB C 29.487 . 1 89 14 14 GLU CG C 34.009 . 1 90 14 14 GLU N N 121.679 . . 91 15 15 HIS H H 8.364 . . 92 15 15 HIS HA H 4.242 . . 93 15 15 HIS HB2 H 2.425 . . 94 15 15 HIS C C 175.956 . . 95 15 15 HIS CA C 58.722 . . 96 15 15 HIS CB C 30.033 . . 97 15 15 HIS N N 123.430 . . 98 16 16 VAL H H 6.863 . . 99 16 16 VAL HA H 3.013 . . 100 16 16 VAL HB H 1.736 . . 101 16 16 VAL HG1 H 0.238 . . 102 16 16 VAL HG2 H 0.394 . . 103 16 16 VAL C C 177.810 . . 104 16 16 VAL CA C 65.748 . . 105 16 16 VAL CB C 31.204 . . 106 16 16 VAL CG1 C 21.518 . . 107 16 16 VAL CG2 C 20.315 . . 108 16 16 VAL N N 120.589 . . 109 17 17 ASN H H 7.860 . . 110 17 17 ASN HA H 4.338 . . 111 17 17 ASN HB2 H 2.674 . . 112 17 17 ASN HD21 H 6.933 . . 113 17 17 ASN HD22 H 7.573 . . 114 17 17 ASN C C 177.246 . . 115 17 17 ASN CA C 55.794 . . 116 17 17 ASN CB C 38.230 . . 117 17 17 ASN N N 116.751 . . 118 17 17 ASN ND2 N 112.519 . . 119 18 18 ALA H H 7.699 . . 120 18 18 ALA HA H 4.195 . . 121 18 18 ALA HB H 1.625 . . 122 18 18 ALA C C 179.140 . . 123 18 18 ALA CA C 55.794 . . 124 18 18 ALA CB C 18.324 . . 125 18 18 ALA N N 122.654 . . 126 19 19 ILE H H 8.050 . . 127 19 19 ILE HA H 3.584 . . 128 19 19 ILE HB H 1.840 . . 129 19 19 ILE HD1 H 0.948 . . 130 19 19 ILE HG12 H 1.466 . . 131 19 19 ILE HG13 H 1.261 . . 132 19 19 ILE HG2 H 0.837 . . 133 19 19 ILE C C 178.272 . . 134 19 19 ILE CA C 65.748 . . 135 19 19 ILE CB C 38.230 . . 136 19 19 ILE CD1 C 14.143 . . 137 19 19 ILE CG1 C 29.910 . . 138 19 19 ILE CG2 C 17.214 . . 139 19 19 ILE N N 118.935 . . 140 20 20 GLN H H 8.276 . . 141 20 20 GLN HA H 4.096 . . 142 20 20 GLN HB2 H 2.211 . . 143 20 20 GLN HB3 H 2.116 . . 144 20 20 GLN HE21 H 6.943 . . 145 20 20 GLN HE22 H 7.080 . . 146 20 20 GLN C C 179.654 . . 147 20 20 GLN CA C 59.307 . . 148 20 20 GLN CB C 27.692 . . 149 20 20 GLN CG C 33.704 . . 150 20 20 GLN N N 117.270 . . 151 20 20 GLN NE2 N 110.950 . . 152 21 21 GLU H H 8.682 . . 153 21 21 GLU HA H 4.340 . . 154 21 21 GLU HB2 H 2.176 . . 155 21 21 GLU HB3 H 2.010 . . 156 21 21 GLU C C 178.187 . . 157 21 21 GLU CA C 58.722 . . 158 21 21 GLU CB C 29.448 . . 159 21 21 GLU CG C 35.358 . . 160 21 21 GLU N N 121.592 . . 161 22 22 ALA H H 8.593 . . 162 22 22 ALA HA H 3.994 . . 163 22 22 ALA HB H 1.467 . . 164 22 22 ALA C C 178.868 . . 165 22 22 ALA CA C 55.209 . . 166 22 22 ALA CB C 18.324 . . 167 22 22 ALA N N 121.773 . . 168 23 23 ARG H H 8.343 . . 169 23 23 ARG HA H 3.810 . . 170 23 23 ARG HB2 H 1.922 . . 171 23 23 ARG C C 178.831 . . 172 23 23 ARG CA C 59.893 . . 173 23 23 ARG CB C 30.619 . . 174 23 23 ARG CD C 44.256 . . 175 23 23 ARG CG C 28.168 . . 176 23 23 ARG N N 114.959 . . 177 24 24 ARG H H 7.937 . . 178 24 24 ARG HA H 4.046 . . 179 24 24 ARG HB2 H 1.998 . . 180 24 24 ARG C C 179.114 . . 181 24 24 ARG CA C 59.307 . . 182 24 24 ARG CB C 30.619 . . 183 24 24 ARG CD C 43.127 . . 184 24 24 ARG CG C 27.723 . . 185 24 24 ARG N N 120.130 . . 186 25 25 LEU H H 8.661 . . 187 25 25 LEU HA H 4.009 . . 188 25 25 LEU HD1 H 0.838 . . 189 25 25 LEU HG H 1.841 . . 190 25 25 LEU C C 175.184 . . 191 25 25 LEU CA C 57.608 . . 192 25 25 LEU CB C 42.385 . . 193 25 25 LEU CD1 C 24.613 . 1 194 25 25 LEU CG C 27.760 . 1 195 25 25 LEU N N 118.880 . . 196 26 26 LEU H H 7.877 . . 197 26 26 LEU HA H 4.030 . . 198 26 26 LEU HB2 H 1.889 . . 199 26 26 LEU HB3 H 1.611 . . 200 26 26 LEU HD1 H 0.682 . . 201 26 26 LEU HG H 1.650 . . 202 26 26 LEU C C 179.155 . . 203 26 26 LEU CA C 58.136 . . 204 26 26 LEU CB C 41.743 . . 205 26 26 LEU CD1 C 25.356 . 1 206 26 26 LEU CG C 27.615 . . 207 26 26 LEU N N 120.782 . . 208 27 27 ASN H H 7.777 . . 209 27 27 ASN HA H 4.563 . . 210 27 27 ASN HB2 H 2.928 . . 211 27 27 ASN HD21 H 6.941 . . 212 27 27 ASN HD22 H 7.616 . . 213 27 27 ASN C C 176.796 . . 214 27 27 ASN CA C 55.794 . . 215 27 27 ASN CB C 38.816 . . 216 27 27 ASN N N 117.492 . . 217 27 27 ASN ND2 N 112.909 . . 218 28 28 LEU H H 7.605 . . 219 28 28 LEU HA H 4.362 . . 220 28 28 LEU HB2 H 1.821 . . 221 28 28 LEU HB3 H 1.741 . . 222 28 28 LEU HD1 H 0.849 . . 223 28 28 LEU HD2 H 0.930 . . 224 28 28 LEU C C 177.752 . . 225 28 28 LEU CA C 55.794 . . 226 28 28 LEU CB C 42.914 . . 227 28 28 LEU CD1 C 25.538 . . 228 28 28 LEU CD2 C 23.098 . . 229 28 28 LEU CG C 29.369 . . 230 28 28 LEU N N 118.055 . . 231 29 29 SER H H 7.484 . . 232 29 29 SER HA H 4.426 . . 233 29 29 SER HB2 H 4.063 . . 234 29 29 SER C C 174.744 . . 235 29 29 SER CA C 59.307 . . 236 29 29 SER CB C 63.406 . . 237 29 29 SER N N 115.498 . . 238 30 30 ARG H H 8.211 . . 239 30 30 ARG HA H 4.530 . . 240 30 30 ARG HB2 H 1.941 . . 241 30 30 ARG C C 175.702 . . 242 30 30 ARG CA C 55.794 . . 243 30 30 ARG CB C 30.912 . . 244 30 30 ARG CD C 43.333 . . 245 30 30 ARG CG C 26.839 . . 246 30 30 ARG N N 124.674 . . 247 31 31 ASP H H 8.466 . . 248 31 31 ASP HA H 4.945 . . 249 31 31 ASP HB2 H 2.883 . . 250 31 31 ASP HB3 H 2.624 . . 251 31 31 ASP C C 176.340 . . 252 31 31 ASP CA C 54.331 . . 253 31 31 ASP CB C 41.743 . . 254 31 31 ASP N N 120.999 . . 255 32 32 THR H H 8.258 . . 256 32 32 THR HA H 4.494 . . 257 32 32 THR HB H 4.497 . . 258 32 32 THR HG2 H 1.344 . . 259 32 32 THR C C 174.651 . . 260 32 32 THR CA C 63.991 . . 261 32 32 THR CB C 70.139 . . 262 32 32 THR CG2 C 19.408 . . 263 32 32 THR N N 114.380 . . 264 33 33 ALA H H 8.634 . 1 265 33 33 ALA HA H 4.321 . . 266 33 33 ALA HB H 1.428 . . 267 33 33 ALA C C 177.716 . . 268 33 33 ALA CA C 54.123 . 1 269 33 33 ALA CB C 18.992 . 1 270 33 33 ALA N N 126.287 . . 271 34 34 ALA H H 8.145 . 1 272 34 34 ALA HA H 4.300 . . 273 34 34 ALA HB H 1.412 . . 274 34 34 ALA C C 178.045 . . 275 34 34 ALA CA C 55.240 . 1 276 34 34 ALA CB C 18.909 . . 277 34 34 ALA N N 122.836 . . 278 35 35 GLU H H 8.306 . . 279 35 35 GLU HA H 4.232 . . 280 35 35 GLU HB2 H 1.992 . . 281 35 35 GLU HB3 H 1.913 . . 282 35 35 GLU C C 177.252 . . 283 35 35 GLU CA C 57.551 . . 284 35 35 GLU CB C 30.033 . . 285 35 35 GLU CG C 36.664 . . 286 35 35 GLU N N 119.407 . . 287 36 36 MET H H 8.033 . . 288 36 36 MET HA H 4.126 . . 289 36 36 MET HB2 H 2.035 . . 290 36 36 MET C C 175.999 . . 291 36 36 MET CA C 62.100 . 1 292 36 36 MET CB C 32.432 . . 293 36 36 MET CE C 21.000 . 1 294 36 36 MET N N 117.873 . . 295 37 37 ASN H H 8.381 . . 296 37 37 ASN HA H 4.874 . . 297 37 37 ASN HB2 H 2.952 . . 298 37 37 ASN HB3 H 2.796 . . 299 37 37 ASN HD21 H 6.942 . . 300 37 37 ASN HD22 H 7.470 . . 301 37 37 ASN C C 175.253 . . 302 37 37 ASN CA C 53.204 . 1 303 37 37 ASN CB C 38.873 . . 304 37 37 ASN N N 126.091 . . 305 37 37 ASN ND2 N 110.524 . . 306 38 38 GLU H H 7.816 . . 307 38 38 GLU HA H 4.435 . . 308 38 38 GLU HB2 H 2.009 . . 309 38 38 GLU C C 176.089 . . 310 38 38 GLU CA C 56.380 . . 311 38 38 GLU CB C 30.619 . . 312 38 38 GLU CG C 36.382 . . 313 38 38 GLU N N 120.811 . . 314 39 39 THR H H 8.257 . . 315 39 39 THR HA H 5.025 . 1 316 39 39 THR HB H 4.140 . . 317 39 39 THR HG2 H 1.066 . . 318 39 39 THR C C 174.220 . . 319 39 39 THR CA C 59.893 . . 320 39 39 THR CB C 71.017 . . 321 39 39 THR CG2 C 21.675 . . 322 39 39 THR N N 112.667 . . 323 40 40 VAL H H 9.138 . . 324 40 40 VAL HA H 4.567 . . 325 40 40 VAL HB H 1.936 . . 326 40 40 VAL HG1 H 0.680 . . 327 40 40 VAL HG2 H 0.555 . . 328 40 40 VAL C C 173.173 . . 329 40 40 VAL CA C 59.893 . . 330 40 40 VAL CB C 35.888 . . 331 40 40 VAL CG1 C 22.276 . . 332 40 40 VAL CG2 C 20.009 . . 333 40 40 VAL N N 116.325 . . 334 41 41 GLU H H 7.917 . . 335 41 41 GLU HA H 5.134 . . 336 41 41 GLU HB2 H 1.887 . . 337 41 41 GLU HB3 H 1.794 . . 338 41 41 GLU C C 175.575 . . 339 41 41 GLU CA C 55.209 . . 340 41 41 GLU CB C 31.790 . . 341 41 41 GLU CG C 36.685 . . 342 41 41 GLU N N 123.611 . . 343 42 42 VAL H H 8.647 . . 344 42 42 VAL HA H 4.274 . . 345 42 42 VAL HB H 2.032 . . 346 42 42 VAL HG2 H 0.919 . . 347 42 42 VAL C C 176.059 . . 348 42 42 VAL CA C 62.235 . . 349 42 42 VAL CB C 32.961 . . 350 42 42 VAL CG2 C 20.982 . . 351 42 42 VAL N N 114.050 . . 352 43 43 ILE H H 8.390 . . 353 43 43 ILE HA H 4.321 . . 354 43 43 ILE HB H 1.781 . . 355 43 43 ILE HD1 H 0.607 . . 356 43 43 ILE HG12 H 1.260 . . 357 43 43 ILE HG2 H 1.028 . . 358 43 43 ILE C C 177.956 . . 359 43 43 ILE CA C 58.813 . . 360 43 43 ILE CB C 35.888 . . 361 43 43 ILE CD1 C 11.609 . 1 362 43 43 ILE CG1 C 27.274 . . 363 43 43 ILE CG2 C 17.769 . . 364 43 43 ILE N N 126.189 . 1 365 44 44 SER H H 8.744 . . 366 44 44 SER HA H 4.463 . . 367 44 44 SER HB2 H 3.856 . . 368 44 44 SER C C 174.344 . . 369 44 44 SER CA C 58.136 . . 370 44 44 SER CB C 63.991 . . 371 44 44 SER N N 123.358 . . 372 45 45 GLU H H 8.489 . . 373 45 45 GLU HA H 4.230 . . 374 45 45 GLU CA C 56.437 . . 375 45 45 GLU CB C 30.090 . . 376 45 45 GLU CG C 34.065 . 1 377 45 45 GLU N N 123.277 . . 378 46 46 MET HA H 4.259 . . 379 46 46 MET HB2 H 1.956 . . 380 46 46 MET C C 176.035 . . 381 46 46 MET CB C 30.090 . . 382 47 47 PHE H H 8.032 . . 383 47 47 PHE HA H 4.233 . . 384 47 47 PHE C C 172.465 . . 385 47 47 PHE CA C 55.266 . . 386 47 47 PHE CB C 42.385 . . 387 47 47 PHE N N 122.169 . . 388 48 48 ASP H H 8.451 . . 389 48 48 ASP HA H 4.468 . . 390 48 48 ASP HB2 H 2.614 . . 391 48 48 ASP HB3 H 2.276 . . 392 48 48 ASP C C 175.661 . . 393 48 48 ASP CA C 52.236 . . 394 48 48 ASP CB C 42.914 . . 395 48 48 ASP N N 129.632 . . 396 49 49 LEU H H 8.245 . . 397 49 49 LEU HA H 3.483 . . 398 49 49 LEU HB2 H 1.655 . . 399 49 49 LEU HD1 H 1.092 . . 400 49 49 LEU HG H 1.552 . . 401 49 49 LEU C C 177.407 . . 402 49 49 LEU CA C 56.965 . . 403 49 49 LEU CB C 41.743 . . 404 49 49 LEU CD1 C 24.790 . 1 405 49 49 LEU CG C 27.600 . 1 406 49 49 LEU N N 124.029 . . 407 50 50 GLN H H 8.206 . . 408 50 50 GLN HA H 4.149 . . 409 50 50 GLN HB2 H 2.092 . . 410 50 50 GLN HE21 H 6.878 . . 411 50 50 GLN HE22 H 7.201 . . 412 50 50 GLN C C 176.667 . . 413 50 50 GLN CA C 56.965 . . 414 50 50 GLN CB C 28.863 . . 415 50 50 GLN CG C 34.691 . . 416 50 50 GLN N N 114.745 . . 417 50 50 GLN NE2 N 110.446 . . 418 51 51 GLU H H 7.134 . . 419 51 51 GLU HA H 4.352 . . 420 51 51 GLU CA C 54.095 . . 421 51 51 GLU CB C 30.090 . . 422 51 51 GLU N N 117.255 . . 423 52 52 PRO HA H 4.861 . . 424 52 52 PRO HB2 H 2.443 . . 425 52 52 PRO HB3 H 1.621 . . 426 52 52 PRO C C 176.869 . . 427 52 52 PRO CA C 54.623 . . 428 52 52 PRO CB C 28.863 . . 429 53 53 THR H H 7.564 . . 430 53 53 THR HA H 4.332 . . 431 53 53 THR HB H 3.913 . . 432 53 53 THR HG2 H 1.274 . . 433 53 53 THR C C 175.205 . . 434 53 53 THR CA C 61.649 . . 435 53 53 THR CB C 69.553 . . 436 53 53 THR CG2 C 22.044 . . 437 53 53 THR N N 110.323 . . 438 54 54 CYS H H 8.380 . . 439 54 54 CYS HA H 4.532 . . 440 54 54 CYS HB2 H 2.593 . . 441 54 54 CYS C C 176.859 . . 442 54 54 CYS CA C 55.385 . 1 443 54 54 CYS CB C 42.289 . 1 444 54 54 CYS N N 123.019 . . 445 55 55 LEU H H 8.064 . . 446 55 55 LEU HA H 4.093 . . 447 55 55 LEU HB2 H 2.168 . . 448 55 55 LEU HB3 H 1.493 . . 449 55 55 LEU HG H 2.001 . . 450 55 55 LEU C C 178.302 . . 451 55 55 LEU CA C 57.051 . 1 452 55 55 LEU CB C 39.811 . 1 453 55 55 LEU CD1 C 25.145 . 1 454 55 55 LEU CG C 25.918 . 1 455 55 55 LEU N N 120.174 . . 456 56 56 GLN H H 8.203 . . 457 56 56 GLN HA H 3.935 . . 458 56 56 GLN HB2 H 2.235 . . 459 56 56 GLN HB3 H 1.884 . . 460 56 56 GLN HE22 H 7.734 . . 461 56 56 GLN C C 180.386 . . 462 56 56 GLN CA C 58.136 . . 463 56 56 GLN CB C 26.521 . . 464 56 56 GLN CG C 33.196 . . 465 56 56 GLN N N 119.952 . . 466 57 57 THR H H 9.315 . . 467 57 57 THR HA H 4.679 . . 468 57 57 THR HB H 4.130 . . 469 57 57 THR HG2 H 1.322 . . 470 57 57 THR C C 176.730 . . 471 57 57 THR CA C 66.918 . . 472 57 57 THR CB C 68.675 . . 473 57 57 THR CG2 C 21.048 . . 474 57 57 THR N N 119.663 . . 475 58 58 ARG H H 8.407 . . 476 58 58 ARG HA H 3.657 . . 477 58 58 ARG HB2 H 1.836 . . 478 58 58 ARG C C 178.026 . . 479 58 58 ARG CA C 59.307 . . 480 58 58 ARG CB C 30.619 . . 481 58 58 ARG CD C 44.215 . . 482 58 58 ARG CG C 28.197 . . 483 58 58 ARG N N 122.377 . . 484 59 59 LEU H H 7.811 . . 485 59 59 LEU HA H 4.378 . . 486 59 59 LEU HB2 H 1.630 . . 487 59 59 LEU C C 177.352 . . 488 59 59 LEU CA C 59.364 . . 489 59 59 LEU CB C 41.800 . . 490 59 59 LEU CD1 C 24.864 . 1 491 59 59 LEU CD2 C 23.670 . 1 492 59 59 LEU CG C 27.252 . 1 493 59 59 LEU N N 117.142 . . 494 60 60 GLU H H 8.408 . . 495 60 60 GLU HA H 4.434 . . 496 60 60 GLU HB2 H 1.959 . . 497 60 60 GLU C C 175.710 . . 498 60 60 GLU CA C 55.209 . . 499 60 60 GLU CB C 32.961 . . 500 60 60 GLU N N 121.423 . . 501 61 61 LEU H H 8.173 . . 502 61 61 LEU HA H 4.150 . . 503 61 61 LEU HB2 H 1.688 . . 504 61 61 LEU HD2 H 0.609 . . 505 61 61 LEU C C 181.926 . . 506 61 61 LEU CA C 58.136 . . 507 61 61 LEU CB C 39.987 . . 508 61 61 LEU CD2 C 22.384 . . 509 61 61 LEU CG C 26.461 . . 510 61 61 LEU N N 121.018 . . 511 62 62 TYR H H 8.755 . . 512 62 62 TYR HA H 4.851 . . 513 62 62 TYR HB2 H 3.159 . . 514 62 62 TYR HB3 H 2.911 . . 515 62 62 TYR C C 178.024 . . 516 62 62 TYR CA C 60.478 . . 517 62 62 TYR CB C 37.645 . . 518 62 62 TYR N N 119.659 . . 519 63 63 LYS H H 8.180 . . 520 63 63 LYS HA H 4.152 . . 521 63 63 LYS HB2 H 2.124 . . 522 63 63 LYS C C 179.384 . . 523 63 63 LYS CA C 60.478 . . 524 63 63 LYS CB C 32.349 . . 525 63 63 LYS CD C 29.640 . . 526 63 63 LYS CE C 41.086 . 1 527 63 63 LYS CG C 26.659 . . 528 63 63 LYS N N 117.864 . . 529 64 64 GLN H H 8.297 . . 530 64 64 GLN HA H 4.183 . . 531 64 64 GLN HB2 H 2.303 . . 532 64 64 GLN HB3 H 2.165 . . 533 64 64 GLN HE21 H 6.855 . . 534 64 64 GLN HE22 H 7.517 . . 535 64 64 GLN C C 177.426 . . 536 64 64 GLN CA C 57.551 . . 537 64 64 GLN CB C 28.863 . . 538 64 64 GLN CG C 33.935 . . 539 64 64 GLN N N 116.794 . . 540 64 64 GLN NE2 N 112.503 . . 541 65 65 GLY H H 7.943 . . 542 65 65 GLY HA2 H 3.955 . . 543 65 65 GLY HA3 H 3.323 . . 544 65 65 GLY C C 171.909 . . 545 65 65 GLY CA C 45.841 . . 546 65 65 GLY N N 106.546 . . 547 66 66 LEU H H 6.948 . . 548 66 66 LEU HA H 3.971 . . 549 66 66 LEU HB2 H 1.891 . . 550 66 66 LEU HB3 H 1.082 . . 551 66 66 LEU C C 176.689 . . 552 66 66 LEU CA C 56.380 . . 553 66 66 LEU CB C 41.158 . . 554 66 66 LEU CD1 C 25.879 . . 555 66 66 LEU CD2 C 21.318 . . 556 66 66 LEU N N 114.801 . . 557 67 67 ARG H H 6.685 . . 558 67 67 ARG HA H 4.587 . . 559 67 67 ARG HB2 H 1.676 . . 560 67 67 ARG C C 175.859 . . 561 67 67 ARG CA C 53.453 . . 562 67 67 ARG CB C 33.546 . . 563 67 67 ARG CD C 42.550 . . 564 67 67 ARG CG C 26.047 . . 565 67 67 ARG N N 117.850 . . 566 68 68 GLY H H 8.951 . . 567 68 68 GLY CA C 46.484 . . 568 68 68 GLY N N 109.099 . . 569 69 69 SER HA H 4.412 . . 570 69 69 SER HB2 H 4.140 . . 571 69 69 SER C C 176.399 . . 572 69 69 SER CA C 61.064 . . 573 69 69 SER CB C 62.820 . . 574 70 70 LEU H H 8.114 . . 575 70 70 LEU HA H 4.452 . . 576 70 70 LEU HB2 H 2.257 . . 577 70 70 LEU HB3 H 2.079 . . 578 70 70 LEU HD1 H 1.102 . . 579 70 70 LEU HD2 H 0.984 . . 580 70 70 LEU HG H 1.592 . . 581 70 70 LEU C C 178.517 . . 582 70 70 LEU CA C 55.794 . . 583 70 70 LEU CB C 41.743 . . 584 70 70 LEU CD1 C 19.139 . . 585 70 70 LEU CD2 C 24.099 . . 586 70 70 LEU CG C 26.187 . . 587 70 70 LEU N N 119.012 . . 588 71 71 THR H H 8.083 . . 589 71 71 THR HA H 4.415 . . 590 71 71 THR HB H 3.953 . . 591 71 71 THR HG2 H 1.287 . . 592 71 71 THR C C 176.753 . . 593 71 71 THR CA C 66.333 . . 594 71 71 THR CB C 68.089 . . 595 71 71 THR CG2 C 21.543 . . 596 71 71 THR N N 113.363 . . 597 72 72 LYS H H 7.574 . . 598 72 72 LYS HA H 4.335 . . 599 72 72 LYS HB2 H 2.063 . . 600 72 72 LYS HB3 H 1.891 . . 601 72 72 LYS C C 177.084 . . 602 72 72 LYS CA C 58.136 . . 603 72 72 LYS CB C 32.375 . . 604 72 72 LYS CD C 29.093 . . 605 72 72 LYS CE C 42.076 . . 606 72 72 LYS CG C 25.533 . . 607 72 72 LYS N N 120.012 . . 608 73 73 LEU H H 8.273 . . 609 73 73 LEU HA H 4.162 . . 610 73 73 LEU HB2 H 2.256 . . 611 73 73 LEU HB3 H 1.839 . . 612 73 73 LEU HG H 1.818 . . 613 73 73 LEU C C 176.601 . . 614 73 73 LEU CA C 56.965 . . 615 73 73 LEU CB C 41.158 . . 616 73 73 LEU CD1 C 26.544 . . 617 73 73 LEU CG C 30.422 . . 618 73 73 LEU N N 117.928 . . 619 74 74 LYS H H 7.873 . . 620 74 74 LYS HA H 3.680 . . 621 74 74 LYS HB2 H 2.017 . . 622 74 74 LYS C C 178.692 . . 623 74 74 LYS CA C 62.235 . . 624 74 74 LYS CB C 32.375 . . 625 74 74 LYS CD C 29.633 . . 626 74 74 LYS CE C 42.042 . . 627 74 74 LYS CG C 26.407 . . 628 74 74 LYS N N 122.396 . . 629 75 75 GLY H H 8.734 . . 630 75 75 GLY HA2 H 4.083 . . 631 75 75 GLY CA C 48.240 . . 632 75 75 GLY N N 107.347 . . 633 76 76 PRO HA H 4.368 . . 634 76 76 PRO HB2 H 2.712 . . 635 76 76 PRO HB3 H 1.842 . . 636 76 76 PRO C C 178.302 . . 637 76 76 PRO CA C 66.333 . . 638 76 76 PRO CB C 32.375 . . 639 76 76 PRO CD C 50.113 . . 640 76 76 PRO CG C 27.358 . . 641 77 77 LEU H H 8.327 . . 642 77 77 LEU HA H 4.456 . . 643 77 77 LEU HB2 H 2.025 . . 644 77 77 LEU HB3 H 1.496 . . 645 77 77 LEU HD2 H 1.010 . . 646 77 77 LEU C C 179.133 . . 647 77 77 LEU CA C 58.722 . . 648 77 77 LEU CB C 41.743 . . 649 77 77 LEU CD2 C 22.741 . . 650 77 77 LEU CG C 27.130 . . 651 77 77 LEU N N 115.337 . . 652 78 78 THR H H 8.208 . . 653 78 78 THR HA H 4.141 . . 654 78 78 THR HB H 3.818 . . 655 78 78 THR HG2 H 1.173 . . 656 78 78 THR C C 175.838 . . 657 78 78 THR CA C 64.926 . . 658 78 78 THR CB C 68.732 . . 659 78 78 THR CG2 C 21.687 . . 660 78 78 THR N N 117.540 . . 661 79 79 MET H H 8.610 . . 662 79 79 MET HA H 4.015 . . 663 79 79 MET HB2 H 1.943 . . 664 79 79 MET HB3 H 1.359 . . 665 79 79 MET C C 180.503 . . 666 79 79 MET CA C 59.364 . . 667 79 79 MET N N 120.402 . . 668 80 80 MET H H 8.237 . . 669 80 80 MET HA H 4.158 . . 670 80 80 MET HB2 H 1.849 . . 671 80 80 MET C C 177.309 . . 672 80 80 MET CA C 54.100 . 1 673 80 80 MET CB C 30.231 . 1 674 80 80 MET N N 120.402 . . 675 81 81 ALA H H 8.361 . . 676 81 81 ALA HA H 4.137 . . 677 81 81 ALA C C 180.468 . . 678 81 81 ALA CA C 56.356 . 1 679 81 81 ALA CB C 18.324 . . 680 81 81 ALA N N 120.736 . . 681 82 82 SER H H 8.263 . . 682 82 82 SER HA H 4.288 . . 683 82 82 SER HB2 H 4.057 . . 684 82 82 SER C C 176.281 . . 685 82 82 SER CA C 61.064 . . 686 82 82 SER CB C 62.820 . . 687 82 82 SER N N 112.689 . . 688 83 83 HIS H H 8.300 . . 689 83 83 HIS HA H 4.205 . . 690 83 83 HIS HB2 H 2.980 . . 691 83 83 HIS C C 177.688 . . 692 83 83 HIS CA C 60.478 . . 693 83 83 HIS CB C 30.619 . . 694 83 83 HIS N N 122.357 . . 695 84 84 TYR H H 8.351 . . 696 84 84 TYR HA H 3.974 . . 697 84 84 TYR HB2 H 3.363 . . 698 84 84 TYR HB3 H 2.712 . . 699 84 84 TYR C C 179.655 . . 700 84 84 TYR CA C 62.235 . . 701 84 84 TYR CB C 37.645 . . 702 84 84 TYR N N 115.933 . . 703 85 85 LYS H H 7.995 . . 704 85 85 LYS HA H 4.152 . . 705 85 85 LYS HB2 H 2.006 . . 706 85 85 LYS C C 178.086 . . 707 85 85 LYS CA C 58.722 . . 708 85 85 LYS CB C 32.375 . . 709 85 85 LYS CD C 29.373 . . 710 85 85 LYS CE C 42.048 . . 711 85 85 LYS CG C 24.897 . . 712 85 85 LYS N N 118.989 . . 713 86 86 GLN H H 7.794 . . 714 86 86 GLN HA H 4.029 . . 715 86 86 GLN HB2 H 1.801 . . 716 86 86 GLN HB3 H 1.492 . . 717 86 86 GLN HE21 H 6.902 . . 718 86 86 GLN HE22 H 7.741 . . 719 86 86 GLN C C 177.875 . . 720 86 86 GLN CA C 57.551 . . 721 86 86 GLN CB C 29.448 . . 722 86 86 GLN CG C 33.697 . . 723 86 86 GLN N N 115.338 . . 724 86 86 GLN NE2 N 113.157 . . 725 87 87 HIS H H 7.937 . . 726 87 87 HIS HA H 4.620 . . 727 87 87 HIS HB2 H 2.852 . . 728 87 87 HIS HB3 H 2.117 . . 729 87 87 HIS C C 175.071 . . 730 87 87 HIS CA C 57.551 . . 731 87 87 HIS CB C 31.790 . . 732 87 87 HIS N N 112.422 . . 733 88 88 CYS H H 7.715 . . 734 88 88 CYS HA H 5.301 . . 735 88 88 CYS CA C 49.997 . . 736 88 88 CYS CB C 34.189 . . 737 88 88 CYS N N 115.138 . . 738 90 90 PRO HA H 4.516 . . 739 90 90 PRO HB2 H 2.349 . . 740 90 90 PRO HB3 H 1.989 . . 741 90 90 PRO C C 177.331 . . 742 90 90 PRO CA C 63.406 . . 743 90 90 PRO CB C 31.790 . . 744 90 90 PRO CD C 50.627 . . 745 90 90 PRO CG C 27.508 . . 746 91 91 THR H H 8.282 . . 747 91 91 THR HA H 4.351 . . 748 91 91 THR HG2 H 1.414 . . 749 91 91 THR CA C 62.292 . . 750 91 91 THR CB C 69.903 . . 751 91 91 THR N N 113.808 . . 752 92 92 PRO HA H 4.184 . . 753 92 92 PRO HB2 H 2.079 . . 754 92 92 PRO C C 175.790 . . 755 92 92 PRO CA C 62.235 . . 756 92 92 PRO CB C 32.961 . . 757 93 93 GLU H H 8.507 . . 758 93 93 GLU HA H 4.322 . . 759 93 93 GLU C C 176.427 . . 760 93 93 GLU CA C 56.380 . . 761 93 93 GLU CB C 30.619 . . 762 93 93 GLU N N 125.397 . . 763 94 94 THR H H 8.299 . . 764 94 94 THR HA H 4.342 . . 765 94 94 THR HB H 4.351 . . 766 94 94 THR C C 174.788 . . 767 94 94 THR CA C 62.235 . . 768 94 94 THR CB C 69.260 . . 769 94 94 THR CG2 C 22.254 . . 770 94 94 THR N N 115.982 . . 771 95 95 SER H H 8.617 . . 772 95 95 SER HA H 4.537 . . 773 95 95 SER HB2 H 3.945 . . 774 95 95 SER HB3 H 3.726 . . 775 95 95 SER C C 173.867 . . 776 95 95 SER CA C 56.965 . . 777 95 95 SER CB C 62.235 . . 778 95 95 SER N N 119.226 . . 779 96 96 CYS H H 8.530 . . 780 96 96 CYS HA H 4.819 . . 781 96 96 CYS CA C 52.924 . . 782 96 96 CYS CB C 41.800 . . 783 96 96 CYS N N 123.160 . . 784 97 97 ALA HA H 4.409 . . 785 97 97 ALA HB H 1.447 . . 786 97 97 ALA C C 177.788 . . 787 97 97 ALA CA C 52.867 . . 788 97 97 ALA CB C 19.495 . . 789 98 98 THR H H 8.183 . . 790 98 98 THR HA H 4.675 . . 791 98 98 THR HG2 H 0.927 . . 792 98 98 THR C C 174.332 . . 793 98 98 THR CA C 59.307 . . 794 98 98 THR CB C 72.188 . . 795 98 98 THR CG2 C 22.319 . . 796 98 98 THR N N 110.119 . . 797 99 99 GLN H H 9.067 . . 798 99 99 GLN HA H 4.738 . . 799 99 99 GLN HB2 H 1.947 . . 800 99 99 GLN HE21 H 6.892 . . 801 99 99 GLN HE22 H 7.859 . . 802 99 99 GLN C C 173.134 . . 803 99 99 GLN CA C 54.038 . . 804 99 99 GLN CB C 32.375 . . 805 99 99 GLN N N 116.762 . . 806 99 99 GLN NE2 N 112.146 . . 807 100 100 ILE H H 8.440 . . 808 100 100 ILE HA H 4.780 . . 809 100 100 ILE HB H 1.814 . . 810 100 100 ILE HD1 H 0.759 . . 811 100 100 ILE HG12 H 1.514 . . 812 100 100 ILE HG13 H 1.134 . . 813 100 100 ILE HG2 H 1.028 . . 814 100 100 ILE C C 176.631 . . 815 100 100 ILE CA C 59.893 . 1 816 100 100 ILE CB C 37.645 . . 817 100 100 ILE CD1 C 11.905 . . 818 100 100 ILE CG1 C 27.287 . . 819 100 100 ILE CG2 C 17.888 . . 820 100 100 ILE N N 122.345 . . 821 101 101 ILE H H 9.147 . . 822 101 101 ILE HA H 5.060 . . 823 101 101 ILE HB H 2.207 . . 824 101 101 ILE HD1 H 0.766 . . 825 101 101 ILE HG12 H 1.556 . . 826 101 101 ILE HG13 H 1.172 . . 827 101 101 ILE HG2 H 0.846 . . 828 101 101 ILE C C 174.855 . . 829 101 101 ILE CA C 59.307 . . 830 101 101 ILE CB C 42.328 . . 831 101 101 ILE CD1 C 14.475 . . 832 101 101 ILE CG1 C 24.685 . . 833 101 101 ILE CG2 C 17.700 . . 834 101 101 ILE N N 122.458 . . 835 102 102 THR H H 8.330 . . 836 102 102 THR HA H 5.015 . . 837 102 102 THR HB H 4.620 . . 838 102 102 THR HG2 H 1.320 . . 839 102 102 THR C C 175.967 . . 840 102 102 THR CA C 61.064 . . 841 102 102 THR CB C 71.017 . . 842 102 102 THR CG2 C 22.214 . . 843 102 102 THR N N 109.008 . . 844 103 103 PHE H H 8.878 . . 845 103 103 PHE HA H 4.259 . . 846 103 103 PHE HB2 H 3.216 . . 847 103 103 PHE C C 177.238 . . 848 103 103 PHE CA C 62.235 . . 849 103 103 PHE CB C 39.401 . . 850 103 103 PHE N N 122.651 . . 851 104 104 GLU H H 8.788 . . 852 104 104 GLU HA H 3.976 . . 853 104 104 GLU HB2 H 2.135 . . 854 104 104 GLU C C 179.274 . . 855 104 104 GLU CA C 59.893 . . 856 104 104 GLU CB C 29.448 . . 857 104 104 GLU CG C 36.133 . . 858 104 104 GLU N N 117.879 . . 859 105 105 SER H H 7.779 . . 860 105 105 SER HA H 4.322 . . 861 105 105 SER HB2 H 4.075 . . 862 105 105 SER C C 176.893 . . 863 105 105 SER CA C 60.478 . . 864 105 105 SER CB C 63.991 . . 865 105 105 SER N N 115.928 . . 866 106 106 PHE H H 9.033 . . 867 106 106 PHE HA H 3.972 . . 868 106 106 PHE HB2 H 3.559 . . 869 106 106 PHE HB3 H 2.827 . . 870 106 106 PHE C C 175.672 . . 871 106 106 PHE CA C 61.064 . . 872 106 106 PHE CB C 38.230 . . 873 106 106 PHE N N 126.401 . . 874 107 107 LYS H H 7.909 . . 875 107 107 LYS HA H 3.398 . . 876 107 107 LYS HB2 H 1.835 . . 877 107 107 LYS HB3 H 1.752 . . 878 107 107 LYS C C 178.349 . . 879 107 107 LYS CA C 61.064 . . 880 107 107 LYS CB C 31.790 . . 881 107 107 LYS CD C 29.805 . . 882 107 107 LYS CE C 41.925 . . 883 107 107 LYS CG C 26.027 . . 884 107 107 LYS N N 118.469 . . 885 108 108 GLU H H 7.014 . . 886 108 108 GLU HA H 3.994 . . 887 108 108 GLU HB2 H 2.125 . . 888 108 108 GLU C C 179.263 . . 889 108 108 GLU CA C 58.722 . . 890 108 108 GLU CB C 29.448 . . 891 108 108 GLU CG C 35.351 . . 892 108 108 GLU N N 117.540 . . 893 109 109 ASN H H 8.281 . . 894 109 109 ASN HA H 4.348 . . 895 109 109 ASN HB2 H 2.796 . . 896 109 109 ASN HB3 H 2.614 . . 897 109 109 ASN C C 177.757 . . 898 109 109 ASN CA C 57.608 . . 899 109 109 ASN CB C 40.312 . 1 900 109 109 ASN N N 120.235 . . 901 110 110 LEU H H 8.443 . . 902 110 110 LEU HA H 3.579 . . 903 110 110 LEU HB2 H 1.342 . . 904 110 110 LEU HB3 H 0.569 . . 905 110 110 LEU HD2 H 0.761 . . 906 110 110 LEU HG H 1.492 . . 907 110 110 LEU C C 177.416 . . 908 110 110 LEU CA C 57.096 . . 909 110 110 LEU CB C 40.572 . . 910 110 110 LEU CD2 C 21.433 . . 911 110 110 LEU CG C 25.999 . . 912 110 110 LEU N N 119.741 . . 913 111 111 LYS H H 8.124 . . 914 111 111 LYS HA H 3.627 . . 915 111 111 LYS HB2 H 1.957 . . 916 111 111 LYS C C 178.249 . . 917 111 111 LYS CA C 60.478 . . 918 111 111 LYS CB C 31.204 . . 919 111 111 LYS CD C 29.257 . . 920 111 111 LYS CE C 41.190 . . 921 111 111 LYS CG C 24.482 . . 922 111 111 LYS N N 119.930 . . 923 112 112 ASP H H 8.092 . . 924 112 112 ASP HA H 4.406 . . 925 112 112 ASP HB2 H 2.874 . . 926 112 112 ASP HB3 H 2.662 . . 927 112 112 ASP C C 179.235 . . 928 112 112 ASP CA C 57.551 . . 929 112 112 ASP CB C 39.987 . . 930 112 112 ASP N N 118.407 . . 931 113 113 PHE H H 8.097 . . 932 113 113 PHE HA H 4.413 . . 933 113 113 PHE HB2 H 3.487 . . 934 113 113 PHE HB3 H 3.081 . . 935 113 113 PHE C C 176.975 . . 936 113 113 PHE CA C 61.064 . . 937 113 113 PHE CB C 39.401 . . 938 113 113 PHE N N 121.632 . . 939 114 114 LEU H H 8.490 . . 940 114 114 LEU HA H 3.791 . . 941 114 114 LEU HB2 H 2.011 . . 942 114 114 LEU HB3 H 1.287 . . 943 114 114 LEU HD2 H 0.429 . . 944 114 114 LEU HG H 1.675 . . 945 114 114 LEU C C 178.396 . . 946 114 114 LEU CA C 56.380 . . 947 114 114 LEU CB C 41.743 . . 948 114 114 LEU CD2 C 22.719 . . 949 114 114 LEU CG C 26.604 . . 950 114 114 LEU N N 116.314 . . 951 115 115 LEU H H 7.642 . . 952 115 115 LEU HA H 4.190 . . 953 115 115 LEU HB2 H 1.972 . . 954 115 115 LEU HB3 H 1.610 . . 955 115 115 LEU HD1 H 1.190 . . 956 115 115 LEU HD2 H 0.631 . . 957 115 115 LEU HG H 1.902 . . 958 115 115 LEU C C 178.237 . . 959 115 115 LEU CA C 56.380 . . 960 115 115 LEU CB C 42.328 . . 961 115 115 LEU CD1 C 25.312 . . 962 115 115 LEU CD2 C 22.884 . . 963 115 115 LEU CG C 26.479 . 1 964 115 115 LEU N N 118.431 . . 965 116 116 VAL H H 7.337 . . 966 116 116 VAL HA H 4.315 . . 967 116 116 VAL HB H 2.289 . . 968 116 116 VAL HG2 H 1.057 . . 969 116 116 VAL C C 175.981 . . 970 116 116 VAL CA C 61.649 . . 971 116 116 VAL CB C 33.546 . . 972 116 116 VAL CG2 C 20.994 . 2 973 116 116 VAL N N 114.743 . . 974 117 117 ILE H H 7.215 . . 975 117 117 ILE HB H 1.876 . . 976 117 117 ILE HD1 H 0.849 . . 977 117 117 ILE HG12 H 1.480 . . 978 117 117 ILE HG13 H 1.200 . . 979 117 117 ILE HG2 H 0.907 . . 980 117 117 ILE CA C 58.193 . . 981 117 117 ILE CB C 37.116 . . 982 117 117 ILE CD1 C 12.752 . . 983 117 117 ILE CG2 C 17.551 . . 984 117 117 ILE N N 121.849 . . 985 118 118 PRO HA H 4.662 . . 986 118 118 PRO HB2 H 2.661 . . 987 118 118 PRO HB3 H 2.392 . . 988 118 118 PRO C C 177.973 . . 989 118 118 PRO CA C 62.235 . . 990 118 118 PRO CB C 32.375 . . 991 118 118 PRO CD C 50.621 . . 992 118 118 PRO CG C 27.824 . . 993 119 119 PHE H H 8.819 . . 994 119 119 PHE HA H 4.577 . . 995 119 119 PHE HB2 H 3.155 . . 996 119 119 PHE C C 176.140 . . 997 119 119 PHE CA C 57.551 . . 998 119 119 PHE CB C 38.230 . . 999 119 119 PHE N N 120.371 . . 1000 120 120 ASP H H 8.142 . . 1001 120 120 ASP HA H 5.020 . . 1002 120 120 ASP HB2 H 2.870 . . 1003 120 120 ASP HB3 H 2.664 . . 1004 120 120 ASP C C 175.393 . . 1005 120 120 ASP CA C 52.867 . . 1006 120 120 ASP CB C 42.328 . . 1007 120 120 ASP N N 118.009 . . 1008 121 121 CYS H H 8.560 . . 1009 121 121 CYS HA H 4.219 . . 1010 121 121 CYS C C 178.656 . . 1011 121 121 CYS CA C 54.095 . . 1012 121 121 CYS CB C 37.702 . . 1013 121 121 CYS N N 115.514 . . 1014 122 122 TRP H H 10.758 . . 1015 122 122 TRP HA H 4.713 . . 1016 122 122 TRP HB2 H 3.014 . . 1017 122 122 TRP HB3 H 3.001 . . 1018 122 122 TRP C C 175.664 . . 1019 122 122 TRP N N 118.732 . . 1020 123 123 GLU H H 8.438 . . 1021 123 123 GLU HA H 4.559 . . 1022 123 123 GLU CA C 56.058 . 1 1023 123 123 GLU CB C 29.487 . 1 1024 123 123 GLU N N 123.827 . . 1025 124 124 PRO HA H 4.614 . . 1026 124 124 PRO HB2 H 2.387 . . 1027 124 124 PRO HB3 H 1.991 . . 1028 124 124 PRO C C 176.732 . . 1029 124 124 PRO CA C 63.320 . . 1030 124 124 PRO CB C 32.375 . . 1031 124 124 PRO CD C 50.586 . . 1032 124 124 PRO CG C 27.268 . . 1033 125 125 VAL H H 8.626 . . 1034 125 125 VAL HA H 4.132 . . 1035 125 125 VAL HB H 2.138 . . 1036 125 125 VAL HG2 H 1.040 . . 1037 125 125 VAL C C 176.339 . . 1038 125 125 VAL CA C 62.527 . . 1039 125 125 VAL CB C 32.375 . . 1040 125 125 VAL CG2 C 21.135 . . 1041 125 125 VAL N N 121.552 . . 1042 126 126 GLN H H 8.586 . . 1043 126 126 GLN HA H 4.419 . . 1044 126 126 GLN HB2 H 2.155 . . 1045 126 126 GLN HB3 H 2.048 . . 1046 126 126 GLN HE21 H 6.823 . . 1047 126 126 GLN HE22 H 7.214 . . 1048 126 126 GLN C C 174.894 . . 1049 126 126 GLN CA C 55.794 . . 1050 126 126 GLN CB C 30.033 . . 1051 126 126 GLN CG C 33.739 . . 1052 126 126 GLN N N 125.501 . . 1053 126 126 GLN NE2 N 111.138 . . 1054 127 127 GLU H H 8.225 . . 1055 127 127 GLU HA H 4.143 . . 1056 127 127 GLU CA C 58.193 . . 1057 127 127 GLU CB C 31.261 . . 1058 127 127 GLU N N 128.889 . . stop_ save_