data_34488 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Designing a Granulopoietic Protein by Topological Rescaffolding 2: Moevan ; _BMRB_accession_number 34488 _BMRB_flat_file_name bmr34488.str _Entry_type original _Submission_date 2020-02-06 _Accession_date 2020-02-06 _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 ElGamacy M. . . 2 Coles M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 497 "13C chemical shifts" 428 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-16 original BMRB . stop_ _Original_release_date 2020-03-11 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Designing of novel granulopoietic proteins by topological rescaffolding ; _Citation_status 'in preparation' _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 ElGamacy M. . . 2 Coles M. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Mapping Local Conformational Landscapes of Proteins in Solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30930065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 ElGamacy M. . . 2 Riss M. . . 3 Zhu H. . . 4 Truffault V. . . 5 Coles M. . . stop_ _Journal_abbreviation Structure _Journal_name_full . _Journal_volume 27 _Journal_issue 5 _Journal_CSD 2005 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 853 _Page_last 865 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Moevan _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 15645.854 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MEAAAAARDESAYLKLQEQM RKIDADAAALSETRTIEELD TFKLDVADFVTTVVQLAEEL EHRFGRNRRGRTEIYKIVKE VDRKLLDLTDAVLAKEKKGE DILNMVAEIKALLINIYK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 0 MET 22 1 GLU 23 2 ALA 24 3 ALA 25 4 ALA 26 5 ALA 27 6 ALA 28 7 ARG 29 8 ASP 30 9 GLU 31 10 SER 32 11 ALA 33 12 TYR 34 13 LEU 35 14 LYS 36 15 LEU 37 16 GLN 38 17 GLU 39 18 GLN 40 19 MET 41 20 ARG 42 21 LYS 43 22 ILE 44 23 ASP 45 24 ALA 46 25 ASP 47 26 ALA 48 27 ALA 49 28 ALA 50 29 LEU 51 30 SER 52 31 GLU 53 32 THR 54 33 ARG 55 34 THR 56 35 ILE 57 36 GLU 58 37 GLU 59 38 LEU 60 39 ASP 61 40 THR 62 41 PHE 63 42 LYS 64 43 LEU 65 44 ASP 66 45 VAL 67 46 ALA 68 47 ASP 69 48 PHE 70 49 VAL 71 50 THR 72 51 THR 73 52 VAL 74 53 VAL 75 54 GLN 76 55 LEU 77 56 ALA 78 57 GLU 79 58 GLU 80 59 LEU 81 60 GLU 82 61 HIS 83 62 ARG 84 63 PHE 85 64 GLY 86 65 ARG 87 66 ASN 88 67 ARG 89 68 ARG 90 69 GLY 91 70 ARG 92 71 THR 93 72 GLU 94 73 ILE 95 74 TYR 96 75 LYS 97 76 ILE 98 77 VAL 99 78 LYS 100 79 GLU 101 80 VAL 102 81 ASP 103 82 ARG 104 83 LYS 105 84 LEU 106 85 LEU 107 86 ASP 108 87 LEU 109 88 THR 110 89 ASP 111 90 ALA 112 91 VAL 113 92 LEU 114 93 ALA 115 94 LYS 116 95 GLU 117 96 LYS 118 97 LYS 119 98 GLY 120 99 GLU 121 100 ASP 122 101 ILE 123 102 LEU 124 103 ASN 125 104 MET 126 105 VAL 127 106 ALA 128 107 GLU 129 108 ILE 130 109 LYS 131 110 ALA 132 111 LEU 133 112 LEU 134 113 ILE 135 114 ASN 136 115 ILE 137 116 TYR 138 117 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '600 uM [U-99% 13C; U-99% 15N] Moevan, 50 mM PBS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 600 uM '[U-99% 13C; U-99% 15N]' PBS 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Rosetta _Version . loop_ _Vendor _Address _Electronic_address Baker . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CoMAND _Version . loop_ _Vendor _Address _Electronic_address 'in house' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_CNH-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_1 save_ save_3D_CNH-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 125 . mM pH 5.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 125 . mM pH 5.2 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D (H)CC(CO)NH' '3D CCH-TOCSY' '2D NOESY' '3D CNH-NOESY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 6 27 ALA CA C 54.15 0.05 1 2 6 27 ALA CB C 17.98 0.05 1 3 9 30 GLU CA C 57.13 0.05 1 4 9 30 GLU CB C 30.1 0.05 1 5 9 30 GLU CG C 35.38 0.05 1 6 10 31 SER HA H 4.09 0.02 1 7 10 31 SER HB2 H 4.36 0.02 1 8 10 31 SER HB3 H 4.36 0.02 1 9 10 31 SER CA C 60.09 0.05 1 10 10 31 SER CB C 62.26 0.05 1 11 11 32 ALA HA H 4.21 0.02 1 12 11 32 ALA HB H 1.55 0.02 1 13 11 32 ALA C C 178.88 0.05 1 14 11 32 ALA CA C 54.27 0.05 1 15 11 32 ALA CB C 17.85 0.05 1 16 12 33 TYR H H 7.93 0.02 1 17 12 33 TYR HA H 4.23 0.02 1 18 12 33 TYR HB2 H 3.23 0.02 1 19 12 33 TYR HB3 H 3.17 0.02 1 20 12 33 TYR HD1 H 7.17 0.02 1 21 12 33 TYR HD2 H 7.17 0.02 1 22 12 33 TYR HE1 H 6.91 0.02 1 23 12 33 TYR HE2 H 6.91 0.02 1 24 12 33 TYR C C 178.1 0.05 1 25 12 33 TYR CA C 60.27 0.05 1 26 12 33 TYR CB C 37.06 0.05 1 27 12 33 TYR CD1 C 132.8 0.05 1 28 12 33 TYR CD2 C 132.8 0.05 1 29 12 33 TYR CE1 C 119.7 0.05 1 30 12 33 TYR CE2 C 119.7 0.05 1 31 12 33 TYR N N 116.43 0.05 1 32 13 34 LEU H H 8.01 0.02 1 33 13 34 LEU HA H 4.17 0.02 1 34 13 34 LEU HB2 H 1.97 0.02 1 35 13 34 LEU HB3 H 1.85 0.02 1 36 13 34 LEU HG H 1.92 0.02 1 37 13 34 LEU HD1 H 1.06 0.02 1 38 13 34 LEU HD2 H 1.03 0.02 1 39 13 34 LEU C C 179.34 0.05 1 40 13 34 LEU CA C 57.17 0.05 1 41 13 34 LEU CB C 40.63 0.05 1 42 13 34 LEU CG C 26.27 0.05 1 43 13 34 LEU CD1 C 24.2 0.05 1 44 13 34 LEU CD2 C 22.63 0.05 1 45 13 34 LEU N N 120.1 0.05 1 46 14 35 LYS H H 7.89 0.02 1 47 14 35 LYS HA H 4.21 0.02 1 48 14 35 LYS HB2 H 2.03 0.02 1 49 14 35 LYS HB3 H 2.03 0.02 1 50 14 35 LYS C C 178.53 0.05 1 51 14 35 LYS CA C 58.38 0.05 1 52 14 35 LYS CB C 31.12 0.05 1 53 14 35 LYS CG C 24.15 0.05 1 54 14 35 LYS CD C 28.17 0.05 1 55 14 35 LYS CE C 41.56 0.05 1 56 14 35 LYS N N 120.42 0.05 1 57 15 36 LEU H H 7.93 0.02 1 58 15 36 LEU HA H 4.17 0.02 1 59 15 36 LEU HB2 H 1.87 0.02 1 60 15 36 LEU HB3 H 1.87 0.02 1 61 15 36 LEU HD1 H 0.59 0.02 1 62 15 36 LEU HD2 H 0.4 0.02 1 63 15 36 LEU C C 179.36 0.05 1 64 15 36 LEU CA C 57.05 0.05 1 65 15 36 LEU CB C 40.44 0.05 1 66 15 36 LEU CG C 25.81 0.05 1 67 15 36 LEU CD1 C 24.91 0.05 1 68 15 36 LEU CD2 C 22.48 0.05 1 69 15 36 LEU N N 119.36 0.05 1 70 16 37 GLN H H 8.03 0.02 1 71 16 37 GLN HA H 4.21 0.02 1 72 16 37 GLN HB2 H 2.34 0.02 1 73 16 37 GLN HB3 H 2.26 0.02 1 74 16 37 GLN HG2 H 2.59 0.02 1 75 16 37 GLN HG3 H 2.39 0.02 1 76 16 37 GLN C C 179.27 0.05 1 77 16 37 GLN CA C 58.33 0.05 1 78 16 37 GLN CB C 27.98 0.05 1 79 16 37 GLN CG C 33.31 0.05 1 80 16 37 GLN N N 118.15 0.05 1 81 17 38 GLU H H 8.07 0.02 1 82 17 38 GLU HA H 4.34 0.02 1 83 17 38 GLU HB2 H 2.19 0.02 1 84 17 38 GLU HB3 H 2.12 0.02 1 85 17 38 GLU HG2 H 2.44 0.02 1 86 17 38 GLU HG3 H 2.44 0.02 1 87 17 38 GLU C C 177.61 0.05 1 88 17 38 GLU CA C 58.46 0.05 1 89 17 38 GLU CB C 28.54 0.05 1 90 17 38 GLU CG C 35.21 0.05 1 91 17 38 GLU N N 120.5 0.05 1 92 18 39 GLN H H 8.48 0.02 1 93 18 39 GLN HA H 4.22 0.02 1 94 18 39 GLN HB2 H 2.32 0.02 1 95 18 39 GLN HB3 H 2.26 0.02 1 96 18 39 GLN HG2 H 2.6 0.02 1 97 18 39 GLN HG3 H 2.39 0.02 1 98 18 39 GLN C C 178.75 0.05 1 99 18 39 GLN CA C 58.21 0.05 1 100 18 39 GLN CB C 27.88 0.05 1 101 18 39 GLN CG C 33.54 0.05 1 102 18 39 GLN N N 120.48 0.05 1 103 19 40 MET H H 8.64 0.02 1 104 19 40 MET HA H 4.42 0.02 1 105 19 40 MET HB2 H 2.29 0.02 1 106 19 40 MET HB3 H 2.23 0.02 1 107 19 40 MET HG2 H 2.64 0.02 1 108 19 40 MET HG3 H 2.64 0.02 1 109 19 40 MET HE H 2.15 0.02 1 110 19 40 MET C C 177.11 0.05 1 111 19 40 MET CA C 56.46 0.05 1 112 19 40 MET CB C 30.41 0.05 1 113 19 40 MET CG C 31.72 0.05 1 114 19 40 MET CE C 17.08 0.05 1 115 19 40 MET N N 119.8 0.05 1 116 20 41 ARG H H 7.87 0.02 1 117 20 41 ARG HA H 4.26 0.02 1 118 20 41 ARG HB2 H 2.03 0.02 1 119 20 41 ARG HB3 H 1.79 0.02 1 120 20 41 ARG HG2 H 2.13 0.02 1 121 20 41 ARG HG3 H 2.13 0.02 1 122 20 41 ARG HD2 H 3.36 0.02 1 123 20 41 ARG HD3 H 3.36 0.02 1 124 20 41 ARG C C 179.29 0.05 1 125 20 41 ARG CA C 58.69 0.05 1 126 20 41 ARG CB C 29.01 0.05 1 127 20 41 ARG CG C 27.17 0.05 1 128 20 41 ARG CD C 42.6 0.05 1 129 20 41 ARG N N 119.53 0.05 1 130 21 42 LYS H H 7.67 0.02 1 131 21 42 LYS HA H 4.21 0.02 1 132 21 42 LYS HB2 H 2.02 0.02 1 133 21 42 LYS HB3 H 2.02 0.02 1 134 21 42 LYS HG2 H 1.62 0.02 1 135 21 42 LYS HG3 H 1.62 0.02 1 136 21 42 LYS HD2 H 1.76 0.02 1 137 21 42 LYS HD3 H 1.76 0.02 1 138 21 42 LYS HE2 H 3.11 0.02 1 139 21 42 LYS HE3 H 3.11 0.02 1 140 21 42 LYS C C 177.6 0.05 1 141 21 42 LYS CA C 58.53 0.05 1 142 21 42 LYS CB C 31.57 0.05 1 143 21 42 LYS CG C 24.1 0.05 1 144 21 42 LYS CD C 28.19 0.05 1 145 21 42 LYS CE C 41.51 0.05 1 146 21 42 LYS N N 121.48 0.05 1 147 22 43 ILE H H 7.99 0.02 1 148 22 43 ILE HA H 3.8 0.02 1 149 22 43 ILE HB H 2.2 0.02 1 150 22 43 ILE HG12 H 1.82 0.02 1 151 22 43 ILE HG13 H 0.79 0.02 1 152 22 43 ILE C C 177.57 0.05 1 153 22 43 ILE CA C 65.12 0.05 1 154 22 43 ILE CB C 36.54 0.05 1 155 22 43 ILE CG1 C 30.08 0.05 1 156 22 43 ILE N N 120.61 0.05 1 157 23 44 ASP H H 8.52 0.02 1 158 23 44 ASP HA H 4.49 0.02 1 159 23 44 ASP HB2 H 2.95 0.02 1 160 23 44 ASP HB3 H 2.78 0.02 1 161 23 44 ASP C C 179.11 0.05 1 162 23 44 ASP CA C 57.01 0.05 1 163 23 44 ASP CB C 39.83 0.05 1 164 23 44 ASP N N 120.4 0.05 1 165 24 45 ALA H H 7.96 0.02 1 166 24 45 ALA HA H 4.17 0.02 1 167 24 45 ALA HB H 1.64 0.02 1 168 24 45 ALA C C 180.67 0.05 1 169 24 45 ALA CA C 54.41 0.05 1 170 24 45 ALA CB C 17.07 0.05 1 171 24 45 ALA N N 124.49 0.05 1 172 25 46 ASP H H 9.21 0.02 1 173 25 46 ASP HA H 4.6 0.02 1 174 25 46 ASP HB2 H 3.5 0.02 1 175 25 46 ASP HB3 H 3.16 0.02 1 176 25 46 ASP C C 178.57 0.05 1 177 25 46 ASP CA C 54.88 0.05 1 178 25 46 ASP CB C 38.26 0.05 1 179 25 46 ASP N N 120.56 0.05 1 180 26 47 ALA H H 9.22 0.02 1 181 26 47 ALA HA H 3.76 0.02 1 182 26 47 ALA HB H 1.63 0.02 1 183 26 47 ALA C C 178.79 0.05 1 184 26 47 ALA CA C 54.24 0.05 1 185 26 47 ALA CB C 18.31 0.05 1 186 26 47 ALA N N 124.4 0.05 1 187 27 48 ALA H H 7.79 0.02 1 188 27 48 ALA HA H 4.17 0.02 1 189 27 48 ALA HB H 1.67 0.02 1 190 27 48 ALA C C 179.05 0.05 1 191 27 48 ALA CA C 54.33 0.05 1 192 27 48 ALA CB C 16.88 0.05 1 193 27 48 ALA N N 121.91 0.05 1 194 28 49 ALA H H 7.78 0.02 1 195 28 49 ALA HA H 4.36 0.02 1 196 28 49 ALA HB H 1.6 0.02 1 197 28 49 ALA C C 179.03 0.05 1 198 28 49 ALA CA C 54.44 0.05 1 199 28 49 ALA CB C 17.46 0.05 1 200 28 49 ALA N N 121.21 0.05 1 201 29 50 LEU H H 8.43 0.02 1 202 29 50 LEU HA H 4.17 0.02 1 203 29 50 LEU HB2 H 1.85 0.02 1 204 29 50 LEU HB3 H 1.41 0.02 1 205 29 50 LEU HG H 1.4 0.02 1 206 29 50 LEU HD1 H 0.53 0.02 1 207 29 50 LEU HD2 H 0.89 0.02 1 208 29 50 LEU C C 177.6 0.05 1 209 29 50 LEU CA C 56.78 0.05 1 210 29 50 LEU CB C 41.1 0.05 1 211 29 50 LEU CG C 26.24 0.05 1 212 29 50 LEU CD1 C 25.86 0.05 1 213 29 50 LEU CD2 C 22.68 0.05 1 214 29 50 LEU N N 118.48 0.05 1 215 30 51 SER H H 8.13 0.02 1 216 30 51 SER HA H 3.98 0.02 1 217 30 51 SER HB2 H 3.97 0.02 1 218 30 51 SER HB3 H 3.97 0.02 1 219 30 51 SER C C 173.79 0.05 1 220 30 51 SER CA C 61.24 0.05 1 221 30 51 SER CB C 62.19 0.05 1 222 30 51 SER N N 112.38 0.05 1 223 31 52 GLU H H 7.54 0.02 1 224 31 52 GLU HA H 4.43 0.02 1 225 31 52 GLU HB2 H 2.26 0.02 1 226 31 52 GLU HB3 H 2.26 0.02 1 227 31 52 GLU HG2 H 2.45 0.02 1 228 31 52 GLU HG3 H 2.36 0.02 1 229 31 52 GLU C C 177.44 0.05 1 230 31 52 GLU CA C 57.46 0.05 1 231 31 52 GLU CB C 30.02 0.05 1 232 31 52 GLU CG C 35.16 0.05 1 233 31 52 GLU N N 119.59 0.05 1 234 32 53 THR H H 8.51 0.02 1 235 32 53 THR HA H 4.42 0.02 1 236 32 53 THR HB H 4.36 0.02 1 237 32 53 THR HG2 H 1.41 0.02 1 238 32 53 THR C C 175.11 0.05 1 239 32 53 THR CA C 62.49 0.05 1 240 32 53 THR CB C 68.11 0.05 1 241 32 53 THR CG2 C 21.23 0.05 1 242 32 53 THR N N 111.27 0.05 1 243 33 54 ARG H H 8.6 0.02 1 244 33 54 ARG HA H 3.95 0.02 1 245 33 54 ARG HB2 H 1.67 0.02 1 246 33 54 ARG HB3 H 1.67 0.02 1 247 33 54 ARG HG2 H 2.11 0.02 1 248 33 54 ARG HG3 H 2.11 0.02 1 249 33 54 ARG HD2 H 3.28 0.02 1 250 33 54 ARG HD3 H 3.28 0.02 1 251 33 54 ARG C C 171.88 0.05 1 252 33 54 ARG CA C 56.18 0.05 1 253 33 54 ARG CB C 27.08 0.05 1 254 33 54 ARG CG C 27.16 0.05 1 255 33 54 ARG CD C 42.2 0.05 1 256 33 54 ARG N N 117.33 0.05 1 257 34 55 THR H H 7.48 0.02 1 258 34 55 THR HA H 4.83 0.02 1 259 34 55 THR HB H 4.77 0.02 1 260 34 55 THR HG2 H 1.4 0.02 1 261 34 55 THR C C 172.65 0.05 1 262 34 55 THR CA C 58.79 0.05 1 263 34 55 THR CB C 71.14 0.05 1 264 34 55 THR CG2 C 21.08 0.05 1 265 34 55 THR N N 124.75 0.05 1 266 35 56 ILE H H 8.6 0.02 1 267 35 56 ILE HA H 3.97 0.02 1 268 35 56 ILE HB H 1.95 0.02 1 269 35 56 ILE HG12 H 1.67 0.02 1 270 35 56 ILE HG13 H 1.48 0.02 1 271 35 56 ILE C C 175.29 0.05 1 272 35 56 ILE CA C 62.08 0.05 1 273 35 56 ILE CB C 36.91 0.05 1 274 35 56 ILE CG1 C 27.8 0.05 1 275 35 56 ILE N N 120.26 0.05 1 276 36 57 GLU H H 8.57 0.02 1 277 36 57 GLU HA H 4.23 0.02 1 278 36 57 GLU HB2 H 2.14 0.02 1 279 36 57 GLU HB3 H 2.02 0.02 1 280 36 57 GLU HG2 H 2.54 0.02 1 281 36 57 GLU HG3 H 2.39 0.02 1 282 36 57 GLU C C 179.19 0.05 1 283 36 57 GLU CA C 59.95 0.05 1 284 36 57 GLU CB C 27.8 0.05 1 285 36 57 GLU CG C 36.46 0.05 1 286 36 57 GLU N N 120.94 0.05 1 287 37 58 GLU H H 7.72 0.02 1 288 37 58 GLU HA H 4.39 0.02 1 289 37 58 GLU HB2 H 2.24 0.02 1 290 37 58 GLU HB3 H 2.17 0.02 1 291 37 58 GLU HG2 H 2.43 0.02 1 292 37 58 GLU HG3 H 2.39 0.02 1 293 37 58 GLU C C 179.65 0.05 1 294 37 58 GLU CA C 58.38 0.05 1 295 37 58 GLU CB C 28.89 0.05 1 296 37 58 GLU CG C 37.31 0.05 1 297 37 58 GLU N N 118.32 0.05 1 298 38 59 LEU H H 8.26 0.02 1 299 38 59 LEU HA H 4.18 0.02 1 300 38 59 LEU HB2 H 1.67 0.02 1 301 38 59 LEU HB3 H 1.58 0.02 1 302 38 59 LEU HG H 1.8 0.02 1 303 38 59 LEU HD1 H 1.18 0.02 1 304 38 59 LEU HD2 H 1.09 0.02 1 305 38 59 LEU C C 177.17 0.05 1 306 38 59 LEU CA C 57.3 0.05 1 307 38 59 LEU CB C 40.42 0.05 1 308 38 59 LEU CG C 26.63 0.05 1 309 38 59 LEU CD1 C 22.76 0.05 1 310 38 59 LEU CD2 C 26.18 0.05 1 311 38 59 LEU N N 124.13 0.05 1 312 39 60 ASP H H 9.07 0.02 1 313 39 60 ASP HA H 4.84 0.02 1 314 39 60 ASP HB2 H 2.93 0.02 1 315 39 60 ASP HB3 H 2.69 0.02 1 316 39 60 ASP C C 178.97 0.05 1 317 39 60 ASP CA C 57.3 0.05 1 318 39 60 ASP CB C 39.02 0.05 1 319 39 60 ASP N N 121.63 0.05 1 320 40 61 THR H H 7.82 0.02 1 321 40 61 THR HA H 3.95 0.02 1 322 40 61 THR HB H 4.44 0.02 1 323 40 61 THR HG2 H 1.34 0.02 1 324 40 61 THR C C 174.38 0.05 1 325 40 61 THR CA C 66.23 0.05 1 326 40 61 THR CB C 68.11 0.05 1 327 40 61 THR CG2 C 21.42 0.05 1 328 40 61 THR N N 117.71 0.05 1 329 41 62 PHE H H 7.88 0.02 1 330 41 62 PHE HA H 4.55 0.02 1 331 41 62 PHE HB2 H 3.56 0.02 1 332 41 62 PHE HB3 H 3.21 0.02 1 333 41 62 PHE HD1 H 7.14 0.02 1 334 41 62 PHE HD2 H 7.14 0.02 1 335 41 62 PHE HE1 H 7.01 0.02 1 336 41 62 PHE HE2 H 7.01 0.02 1 337 41 62 PHE HZ H 7.15 0.02 1 338 41 62 PHE C C 176.16 0.05 1 339 41 62 PHE CA C 60.9 0.05 1 340 41 62 PHE CB C 39 0.05 1 341 41 62 PHE CD1 C 131.4 0.05 1 342 41 62 PHE CD2 C 131.4 0.05 1 343 41 62 PHE CE1 C 130.5 0.05 1 344 41 62 PHE CE2 C 130.5 0.05 1 345 41 62 PHE CZ C 129.1 0.05 1 346 41 62 PHE N N 121.11 0.05 1 347 42 63 LYS H H 9.03 0.02 1 348 42 63 LYS HA H 3.72 0.02 1 349 42 63 LYS HB2 H 2.15 0.02 1 350 42 63 LYS HB3 H 1.99 0.02 1 351 42 63 LYS HG2 H 2.04 0.02 1 352 42 63 LYS HG3 H 1.54 0.02 1 353 42 63 LYS HD2 H 1.86 0.02 1 354 42 63 LYS HD3 H 1.73 0.02 1 355 42 63 LYS HE2 H 3.03 0.02 1 356 42 63 LYS HE3 H 2.98 0.02 1 357 42 63 LYS C C 178.37 0.05 1 358 42 63 LYS CA C 60.4 0.05 1 359 42 63 LYS CB C 31.6 0.05 1 360 42 63 LYS CG C 26.34 0.05 1 361 42 63 LYS CD C 29.35 0.05 1 362 42 63 LYS CE C 40.86 0.05 1 363 42 63 LYS N N 117.29 0.05 1 364 43 64 LEU H H 8.12 0.02 1 365 43 64 LEU HA H 4.17 0.02 1 366 43 64 LEU HB2 H 1.87 0.02 1 367 43 64 LEU HB3 H 1.69 0.02 1 368 43 64 LEU HD1 H 0.99 0.02 1 369 43 64 LEU HD2 H 0.98 0.02 1 370 43 64 LEU C C 178.23 0.05 1 371 43 64 LEU CA C 57.31 0.05 1 372 43 64 LEU CB C 40.78 0.05 1 373 43 64 LEU CG C 26.01 0.05 1 374 43 64 LEU CD1 C 24.17 0.05 1 375 43 64 LEU CD2 C 22.99 0.05 1 376 43 64 LEU N N 121.9 0.05 1 377 44 65 ASP H H 8.25 0.02 1 378 44 65 ASP HA H 4.6 0.02 1 379 44 65 ASP HB2 H 3.01 0.02 1 380 44 65 ASP HB3 H 2.55 0.02 1 381 44 65 ASP C C 179.55 0.05 1 382 44 65 ASP CA C 56.01 0.05 1 383 44 65 ASP CB C 37.59 0.05 1 384 44 65 ASP N N 120.18 0.05 1 385 45 66 VAL H H 8.51 0.02 1 386 45 66 VAL HA H 3.54 0.02 1 387 45 66 VAL HB H 1.98 0.02 1 388 45 66 VAL HG1 H 0.92 0.02 1 389 45 66 VAL HG2 H 0.34 0.02 1 390 45 66 VAL C C 177.09 0.05 1 391 45 66 VAL CA C 66.46 0.05 1 392 45 66 VAL CB C 30.37 0.05 1 393 45 66 VAL CG1 C 21.16 0.05 1 394 45 66 VAL CG2 C 22.29 0.05 1 395 45 66 VAL N N 122.78 0.05 1 396 46 67 ALA H H 8.1 0.02 1 397 46 67 ALA HA H 4.18 0.02 1 398 46 67 ALA HB H 1.66 0.02 1 399 46 67 ALA C C 180.35 0.05 1 400 46 67 ALA CA C 54.81 0.05 1 401 46 67 ALA CB C 16.97 0.05 1 402 46 67 ALA N N 122.71 0.05 1 403 47 68 ASP H H 8.26 0.02 1 404 47 68 ASP HA H 4.46 0.02 1 405 47 68 ASP HB2 H 2.97 0.02 1 406 47 68 ASP HB3 H 2.78 0.02 1 407 47 68 ASP C C 178.14 0.05 1 408 47 68 ASP CA C 56.52 0.05 1 409 47 68 ASP CB C 40.05 0.05 1 410 47 68 ASP N N 118.82 0.05 1 411 48 69 PHE H H 7.9 0.02 1 412 48 69 PHE HA H 4.23 0.02 1 413 48 69 PHE HB2 H 3.56 0.02 1 414 48 69 PHE HB3 H 3.09 0.02 1 415 48 69 PHE HD1 H 7.09 0.02 1 416 48 69 PHE HD2 H 7.09 0.02 1 417 48 69 PHE HE1 H 7.34 0.02 1 418 48 69 PHE HE2 H 7.34 0.02 1 419 48 69 PHE HZ H 7.17 0.02 1 420 48 69 PHE C C 176.41 0.05 1 421 48 69 PHE CA C 61.01 0.05 1 422 48 69 PHE CB C 39.33 0.05 1 423 48 69 PHE CD1 C 131.09 0.05 1 424 48 69 PHE CD2 C 131.09 0.05 1 425 48 69 PHE CE1 C 131.05 0.05 1 426 48 69 PHE CE2 C 131.05 0.05 1 427 48 69 PHE CZ C 129.1 0.05 1 428 48 69 PHE N N 122.92 0.05 1 429 49 70 VAL H H 8.9 0.02 1 430 49 70 VAL HA H 3.55 0.02 1 431 49 70 VAL HB H 2.39 0.02 1 432 49 70 VAL HG1 H 1.06 0.02 1 433 49 70 VAL HG2 H 1.2 0.02 1 434 49 70 VAL C C 176.93 0.05 1 435 49 70 VAL CA C 66.64 0.05 1 436 49 70 VAL CB C 30.64 0.05 1 437 49 70 VAL CG1 C 21.54 0.05 1 438 49 70 VAL CG2 C 22.32 0.05 1 439 49 70 VAL N N 118.64 0.05 1 440 50 71 THR H H 8.49 0.02 1 441 50 71 THR HA H 3.94 0.02 1 442 50 71 THR HB H 4.44 0.02 1 443 50 71 THR HG2 H 1.34 0.02 1 444 50 71 THR C C 176.08 0.05 1 445 50 71 THR CA C 66.19 0.05 1 446 50 71 THR CB C 67.93 0.05 1 447 50 71 THR CG2 C 22.41 0.05 1 448 50 71 THR N N 115.17 0.05 1 449 51 72 THR H H 7.82 0.02 1 450 51 72 THR HA H 3.96 0.02 1 451 51 72 THR HB H 4.44 0.02 1 452 51 72 THR HG2 H 1.34 0.02 1 453 51 72 THR C C 176.08 0.05 1 454 51 72 THR CA C 66.6 0.05 1 455 51 72 THR CB C 67.38 0.05 1 456 51 72 THR CG2 C 20.91 0.05 1 457 51 72 THR N N 118.59 0.05 1 458 52 73 VAL H H 8.4 0.02 1 459 52 73 VAL HA H 3.6 0.02 1 460 52 73 VAL HB H 2.25 0.02 1 461 52 73 VAL HG1 H 0.87 0.02 1 462 52 73 VAL HG2 H 0.95 0.02 1 463 52 73 VAL C C 179.02 0.05 1 464 52 73 VAL CA C 65.94 0.05 1 465 52 73 VAL CB C 30.37 0.05 1 466 52 73 VAL CG1 C 22.56 0.05 1 467 52 73 VAL CG2 C 21.29 0.05 1 468 52 73 VAL N N 121.01 0.05 1 469 53 74 VAL H H 8.49 0.02 1 470 53 74 VAL HA H 3.65 0.02 1 471 53 74 VAL HB H 2.25 0.02 1 472 53 74 VAL HG1 H 1.08 0.02 1 473 53 74 VAL HG2 H 1.1 0.02 1 474 53 74 VAL C C 178.33 0.05 1 475 53 74 VAL CA C 66.31 0.05 1 476 53 74 VAL CB C 30.63 0.05 1 477 53 74 VAL CG1 C 20.63 0.05 1 478 53 74 VAL CG2 C 22.29 0.05 1 479 53 74 VAL N N 120.38 0.05 1 480 54 75 GLN H H 7.84 0.02 1 481 54 75 GLN HA H 4.23 0.02 1 482 54 75 GLN HB2 H 2.34 0.02 1 483 54 75 GLN HB3 H 2.27 0.02 1 484 54 75 GLN HG2 H 2.69 0.02 1 485 54 75 GLN HG3 H 2.5 0.02 1 486 54 75 GLN C C 179.04 0.05 1 487 54 75 GLN CA C 58.24 0.05 1 488 54 75 GLN CB C 27.38 0.05 1 489 54 75 GLN CG C 33.3 0.05 1 490 54 75 GLN N N 118.94 0.05 1 491 55 76 LEU H H 8.07 0.02 1 492 55 76 LEU HA H 4.31 0.02 1 493 55 76 LEU HB2 H 2.01 0.02 1 494 55 76 LEU HB3 H 1.67 0.02 1 495 55 76 LEU HG H 1.94 0.02 1 496 55 76 LEU HD1 H 1.01 0.02 1 497 55 76 LEU HD2 H 0.78 0.02 1 498 55 76 LEU C C 178.09 0.05 1 499 55 76 LEU CA C 56.24 0.05 1 500 55 76 LEU CB C 41.1 0.05 1 501 55 76 LEU CG C 25.83 0.05 1 502 55 76 LEU CD1 C 22.64 0.05 1 503 55 76 LEU CD2 C 24.34 0.05 1 504 55 76 LEU N N 119.99 0.05 1 505 56 77 ALA H H 8.26 0.02 1 506 56 77 ALA HA H 4.16 0.02 1 507 56 77 ALA HB H 1.67 0.02 1 508 56 77 ALA C C 179.55 0.05 1 509 56 77 ALA CA C 54.57 0.05 1 510 56 77 ALA CB C 17.57 0.05 1 511 56 77 ALA N N 121.85 0.05 1 512 57 78 GLU H H 8.31 0.02 1 513 57 78 GLU HA H 4.2 0.02 1 514 57 78 GLU HB2 H 2.19 0.02 1 515 57 78 GLU HB3 H 2.11 0.02 1 516 57 78 GLU HG2 H 2.4 0.02 1 517 57 78 GLU HG3 H 2.4 0.02 1 518 57 78 GLU C C 178.15 0.05 1 519 57 78 GLU CA C 58.33 0.05 1 520 57 78 GLU CB C 28.94 0.05 1 521 57 78 GLU CG C 35.83 0.05 1 522 57 78 GLU N N 117.29 0.05 1 523 58 79 GLU H H 8.09 0.02 1 524 58 79 GLU HA H 4.3 0.02 1 525 58 79 GLU HB3 H 2.27 0.02 1 526 58 79 GLU HG3 H 2.43 0.02 1 527 58 79 GLU C C 178.29 0.05 1 528 58 79 GLU CA C 58.07 0.05 1 529 58 79 GLU CB C 28.9 0.05 1 530 58 79 GLU CG C 35.28 0.05 1 531 58 79 GLU N N 119.69 0.05 1 532 59 80 LEU H H 8.29 0.02 1 533 59 80 LEU HA H 4.32 0.02 1 534 59 80 LEU HB2 H 1.74 0.02 1 535 59 80 LEU HB3 H 1.67 0.02 1 536 59 80 LEU HD1 H 1.02 0.02 1 537 59 80 LEU HD2 H 0.81 0.02 1 538 59 80 LEU C C 178.2 0.05 1 539 59 80 LEU CA C 56.38 0.05 1 540 59 80 LEU CB C 41.03 0.05 1 541 59 80 LEU CG C 26.18 0.05 1 542 59 80 LEU CD1 C 24.49 0.05 1 543 59 80 LEU CD2 C 22.34 0.05 1 544 59 80 LEU N N 119.58 0.05 1 545 60 81 GLU H H 8.07 0.02 1 546 60 81 GLU HA H 4.28 0.02 1 547 60 81 GLU CA C 58.19 0.05 1 548 60 81 GLU CB C 28.83 0.05 1 549 60 81 GLU CG C 35.78 0.05 1 550 60 81 GLU N N 119.33 0.05 1 551 61 82 HIS HD2 H 7.41 0.02 1 552 63 84 PHE HA H 4.32 0.02 1 553 63 84 PHE HB2 H 3.26 0.02 1 554 63 84 PHE HB3 H 3.15 0.02 1 555 63 84 PHE HD1 H 7.22 0.02 1 556 63 84 PHE HD2 H 7.22 0.02 1 557 71 92 THR HG2 H 1.11 0.02 1 558 71 92 THR CA C 66.52 0.05 1 559 71 92 THR CB C 68.19 0.05 1 560 71 92 THR CG2 C 20.62 0.05 1 561 72 93 GLU HA H 4.19 0.02 1 562 72 93 GLU C C 178.23 0.05 1 563 72 93 GLU CA C 57.93 0.05 1 564 72 93 GLU CB C 28.76 0.05 1 565 72 93 GLU CG C 36.08 0.05 1 566 73 94 ILE H H 7.99 0.02 1 567 73 94 ILE HA H 3.75 0.02 1 568 73 94 ILE HB H 1.93 0.02 1 569 73 94 ILE HG12 H 1.63 0.02 1 570 73 94 ILE HG13 H 1.19 0.02 1 571 73 94 ILE C C 177.1 0.05 1 572 73 94 ILE CA C 64.29 0.05 1 573 73 94 ILE CB C 36.85 0.05 1 574 73 94 ILE CG1 C 27.99 0.05 1 575 73 94 ILE N N 119.55 0.05 1 576 74 95 TYR HA H 4.24 0.02 1 577 74 95 TYR HB2 H 3.29 0.02 1 578 74 95 TYR HB3 H 3.17 0.02 1 579 74 95 TYR HD1 H 7.19 0.02 1 580 74 95 TYR HD2 H 7.19 0.02 1 581 74 95 TYR HE1 H 6.9 0.02 1 582 74 95 TYR HE2 H 6.9 0.02 1 583 74 95 TYR C C 177.86 0.05 1 584 74 95 TYR CA C 59.48 0.05 1 585 74 95 TYR CB C 36.31 0.05 1 586 74 95 TYR CD1 C 130.3 0.05 1 587 74 95 TYR CD2 C 130.3 0.05 1 588 74 95 TYR CE1 C 118.39 0.05 1 589 74 95 TYR CE2 C 118.39 0.05 1 590 74 95 TYR N N 118.14 0.05 1 591 75 96 LYS H H 7.68 0.02 1 592 75 96 LYS HA H 4.2 0.02 1 593 75 96 LYS HB2 H 2.11 0.02 1 594 75 96 LYS HB3 H 2.11 0.02 1 595 75 96 LYS C C 178.34 0.05 1 596 75 96 LYS CA C 58.56 0.05 1 597 75 96 LYS CB C 31.65 0.05 1 598 75 96 LYS CG C 24.47 0.05 1 599 75 96 LYS CD C 29.03 0.05 1 600 75 96 LYS CE C 40.31 0.05 1 601 75 96 LYS N N 119.46 0.05 1 602 76 97 ILE H H 7.77 0.02 1 603 76 97 ILE HA H 3.93 0.02 1 604 76 97 ILE HB H 2.12 0.02 1 605 76 97 ILE HG12 H 1.88 0.02 1 606 76 97 ILE HG13 H 1.3 0.02 1 607 76 97 ILE C C 177.3 0.05 1 608 76 97 ILE CA C 64.17 0.05 1 609 76 97 ILE CB C 36.83 0.05 1 610 76 97 ILE CG1 C 28.07 0.05 1 611 76 97 ILE N N 120.78 0.05 1 612 77 98 VAL H H 8.37 0.02 1 613 77 98 VAL HA H 3.48 0.02 1 614 77 98 VAL HB H 2.25 0.02 1 615 77 98 VAL HG1 H 0.96 0.02 1 616 77 98 VAL HG2 H 1.07 0.02 1 617 77 98 VAL C C 177.25 0.05 1 618 77 98 VAL CA C 66.82 0.05 1 619 77 98 VAL CB C 30.69 0.05 1 620 77 98 VAL CG1 C 20.85 0.05 1 621 77 98 VAL CG2 C 22.2 0.05 1 622 77 98 VAL N N 119.54 0.05 1 623 78 99 LYS H H 7.77 0.02 1 624 78 99 LYS HA H 4.31 0.02 1 625 78 99 LYS HB3 H 2.02 0.02 1 626 78 99 LYS C C 179.86 0.05 1 627 78 99 LYS CA C 58.41 0.05 1 628 78 99 LYS CB C 31.15 0.05 1 629 78 99 LYS CG C 24.14 0.05 1 630 78 99 LYS CD C 28.04 0.05 1 631 78 99 LYS CE C 41.71 0.05 1 632 78 99 LYS N N 118.18 0.05 1 633 79 100 GLU H H 7.76 0.02 1 634 79 100 GLU HA H 4.2 0.02 1 635 79 100 GLU HB2 H 2.3 0.02 1 636 79 100 GLU HB3 H 2.3 0.02 1 637 79 100 GLU HG2 H 2.44 0.02 1 638 79 100 GLU HG3 H 2.44 0.02 1 639 79 100 GLU C C 178.72 0.05 1 640 79 100 GLU CA C 58.36 0.05 1 641 79 100 GLU CB C 28.62 0.05 1 642 79 100 GLU CG C 35.29 0.05 1 643 79 100 GLU N N 121.25 0.05 1 644 80 101 VAL H H 8.63 0.02 1 645 80 101 VAL HA H 3.48 0.02 1 646 80 101 VAL HB H 2.51 0.02 1 647 80 101 VAL HG1 H 0.96 0.02 1 648 80 101 VAL HG2 H 1.12 0.02 1 649 80 101 VAL C C 175.88 0.05 1 650 80 101 VAL CA C 66.87 0.05 1 651 80 101 VAL CB C 30.45 0.05 1 652 80 101 VAL CG1 C 20.83 0.05 1 653 80 101 VAL CG2 C 23.75 0.05 1 654 80 101 VAL N N 121.55 0.05 1 655 81 102 ASP H H 8.33 0.02 1 656 81 102 ASP HA H 4.47 0.02 1 657 81 102 ASP HB2 H 2.94 0.02 1 658 81 102 ASP HB3 H 2.75 0.02 1 659 81 102 ASP C C 178.42 0.05 1 660 81 102 ASP CA C 57.29 0.05 1 661 81 102 ASP CB C 39.99 0.05 1 662 81 102 ASP N N 119.63 0.05 1 663 82 103 ARG H H 7.8 0.02 1 664 82 103 ARG HA H 4.21 0.02 1 665 82 103 ARG HB2 H 1.86 0.02 1 666 82 103 ARG HB3 H 1.81 0.02 1 667 82 103 ARG HG2 H 1.87 0.02 1 668 82 103 ARG HG3 H 1.87 0.02 1 669 82 103 ARG HD2 H 3.37 0.02 1 670 82 103 ARG HD3 H 3.37 0.02 1 671 82 103 ARG C C 178.68 0.05 1 672 82 103 ARG CA C 58.43 0.05 1 673 82 103 ARG CB C 29.15 0.05 1 674 82 103 ARG CG C 26.38 0.05 1 675 82 103 ARG CD C 42.72 0.05 1 676 82 103 ARG N N 119.62 0.05 1 677 83 104 LYS H H 8.47 0.02 1 678 83 104 LYS HA H 4.34 0.02 1 679 83 104 LYS HB2 H 2.12 0.02 1 680 83 104 LYS HB3 H 1.94 0.02 1 681 83 104 LYS HG2 H 1.79 0.02 1 682 83 104 LYS HG3 H 1.69 0.02 1 683 83 104 LYS HD2 H 1.89 0.02 1 684 83 104 LYS HD3 H 1.7 0.02 1 685 83 104 LYS HE2 H 3.07 0.02 1 686 83 104 LYS HE3 H 3.07 0.02 1 687 83 104 LYS C C 179.58 0.05 1 688 83 104 LYS CA C 57.9 0.05 1 689 83 104 LYS CB C 31.1 0.05 1 690 83 104 LYS CG C 24.66 0.05 1 691 83 104 LYS CD C 27.34 0.05 1 692 83 104 LYS CE C 41.47 0.05 1 693 83 104 LYS N N 119.79 0.05 1 694 84 105 LEU H H 8.91 0.02 1 695 84 105 LEU HA H 4.16 0.02 1 696 84 105 LEU HB2 H 2.37 0.02 1 697 84 105 LEU HB3 H 1.49 0.02 1 698 84 105 LEU HG H 1.4 0.02 1 699 84 105 LEU HD1 H 1.09 0.02 1 700 84 105 LEU HD2 H 1.08 0.02 1 701 84 105 LEU C C 180 0.05 1 702 84 105 LEU CA C 57.3 0.05 1 703 84 105 LEU CB C 41.23 0.05 1 704 84 105 LEU CG C 26.08 0.05 1 705 84 105 LEU CD1 C 25.2 0.05 1 706 84 105 LEU CD2 C 23.04 0.05 1 707 84 105 LEU N N 120.57 0.05 1 708 85 106 LEU H H 7.9 0.02 1 709 85 106 LEU HA H 3.99 0.02 1 710 85 106 LEU HB2 H 1.91 0.02 1 711 85 106 LEU HB3 H 1.85 0.02 1 712 85 106 LEU HD1 H 0.93 0.02 1 713 85 106 LEU HD2 H 0.99 0.02 1 714 85 106 LEU C C 176.48 0.05 1 715 85 106 LEU CA C 57.93 0.05 1 716 85 106 LEU CB C 40.11 0.05 1 717 85 106 LEU CG C 25.86 0.05 1 718 85 106 LEU CD1 C 24.24 0.05 1 719 85 106 LEU CD2 C 22.45 0.05 1 720 85 106 LEU N N 124.38 0.05 1 721 86 107 ASP H H 8.01 0.02 1 722 86 107 ASP HA H 4.53 0.02 1 723 86 107 ASP HB2 H 2.96 0.02 1 724 86 107 ASP HB3 H 2.8 0.02 1 725 86 107 ASP C C 179.09 0.05 1 726 86 107 ASP CA C 56.97 0.05 1 727 86 107 ASP CB C 39.41 0.05 1 728 86 107 ASP N N 121.74 0.05 1 729 87 108 LEU H H 8.73 0.02 1 730 87 108 LEU HA H 4.28 0.02 1 731 87 108 LEU HB2 H 2.14 0.02 1 732 87 108 LEU HB3 H 1.8 0.02 1 733 87 108 LEU HG H 1.66 0.02 1 734 87 108 LEU HD1 H 0.98 0.02 1 735 87 108 LEU HD2 H 0.8 0.02 1 736 87 108 LEU C C 176.98 0.05 1 737 87 108 LEU CA C 57.17 0.05 1 738 87 108 LEU CB C 41.48 0.05 1 739 87 108 LEU CG C 25.84 0.05 1 740 87 108 LEU CD1 C 23.96 0.05 1 741 87 108 LEU CD2 C 26.72 0.05 1 742 87 108 LEU N N 122.68 0.05 1 743 88 109 THR H H 7.98 0.02 1 744 88 109 THR HA H 3.93 0.02 1 745 88 109 THR HB H 4.7 0.02 1 746 88 109 THR HG2 H 1.35 0.02 1 747 88 109 THR C C 174.62 0.05 1 748 88 109 THR CA C 66.51 0.05 1 749 88 109 THR CB C 68.29 0.05 1 750 88 109 THR CG2 C 19.77 0.05 1 751 88 109 THR N N 116.68 0.05 1 752 89 110 ASP H H 7.69 0.02 1 753 89 110 ASP HA H 4.56 0.02 1 754 89 110 ASP HB2 H 2.95 0.02 1 755 89 110 ASP HB3 H 2.76 0.02 1 756 89 110 ASP C C 177.93 0.05 1 757 89 110 ASP CA C 56.25 0.05 1 758 89 110 ASP CB C 39.98 0.05 1 759 89 110 ASP N N 119.91 0.05 1 760 90 111 ALA H H 7.9 0.02 1 761 90 111 ALA HA H 4.21 0.02 1 762 90 111 ALA HB H 1.45 0.02 1 763 90 111 ALA C C 178.7 0.05 1 764 90 111 ALA CA C 54.06 0.05 1 765 90 111 ALA CB C 17.91 0.05 1 766 90 111 ALA N N 120.77 0.05 1 767 91 112 VAL H H 8.37 0.02 1 768 91 112 VAL HA H 3.67 0.02 1 769 91 112 VAL HB H 2.25 0.02 1 770 91 112 VAL HG1 H 0.86 0.02 1 771 91 112 VAL HG2 H 1.08 0.02 1 772 91 112 VAL C C 177.28 0.05 1 773 91 112 VAL CA C 65.23 0.05 1 774 91 112 VAL CB C 30.87 0.05 1 775 91 112 VAL CG1 C 20.45 0.05 1 776 91 112 VAL CG2 C 23.26 0.05 1 777 91 112 VAL N N 117.37 0.05 1 778 92 113 LEU H H 7.96 0.02 1 779 92 113 LEU HA H 4.33 0.02 1 780 92 113 LEU HB2 H 1.94 0.02 1 781 92 113 LEU HB3 H 1.71 0.02 1 782 92 113 LEU HG H 1.93 0.02 1 783 92 113 LEU HD1 H 0.96 0.02 1 784 92 113 LEU HD2 H 0.99 0.02 1 785 92 113 LEU C C 177.06 0.05 1 786 92 113 LEU CA C 55.32 0.05 1 787 92 113 LEU CB C 41.02 0.05 1 788 92 113 LEU CG C 26.23 0.05 1 789 92 113 LEU CD1 C 21.65 0.05 1 790 92 113 LEU CD2 C 24.7 0.05 1 791 92 113 LEU N N 118.25 0.05 1 792 93 114 ALA H H 7.54 0.02 1 793 93 114 ALA HA H 4.49 0.02 1 794 93 114 ALA HB H 1.61 0.02 1 795 93 114 ALA CA C 51.77 0.05 1 796 93 114 ALA CB C 18.25 0.05 1 797 93 114 ALA N N 122.27 0.05 1 798 96 117 LYS HA H 4.53 0.02 1 799 96 117 LYS HB2 H 2.02 0.02 1 800 96 117 LYS HB3 H 1.92 0.02 1 801 96 117 LYS HG2 H 1.62 0.02 1 802 96 117 LYS HG3 H 1.62 0.02 1 803 96 117 LYS HD2 H 1.84 0.02 1 804 96 117 LYS HD3 H 1.84 0.02 1 805 96 117 LYS HE2 H 3.12 0.02 1 806 96 117 LYS HE3 H 3.12 0.02 1 807 96 117 LYS C C 176.59 0.05 1 808 96 117 LYS CA C 54.98 0.05 1 809 96 117 LYS CB C 32.13 0.05 1 810 96 117 LYS CG C 24.34 0.05 1 811 96 117 LYS CD C 28.38 0.05 1 812 96 117 LYS CE C 40.94 0.05 1 813 97 118 LYS H H 8.97 0.02 1 814 97 118 LYS N N 122.38 0.05 1 815 99 120 GLU HA H 4.2 0.02 1 816 99 120 GLU C C 177.89 0.05 1 817 99 120 GLU CA C 58.32 0.05 1 818 99 120 GLU CB C 28.58 0.05 1 819 99 120 GLU CG C 35.58 0.05 1 820 100 121 ASP H H 7.59 0.02 1 821 100 121 ASP HA H 4.63 0.02 1 822 100 121 ASP HB2 H 2.97 0.02 1 823 100 121 ASP HB3 H 2.79 0.02 1 824 100 121 ASP C C 178.11 0.05 1 825 100 121 ASP CA C 56.05 0.05 1 826 100 121 ASP CB C 39.87 0.05 1 827 100 121 ASP N N 118.83 0.05 1 828 101 122 ILE H H 7.7 0.02 1 829 101 122 ILE HA H 3.66 0.02 1 830 101 122 ILE HB H 2.12 0.02 1 831 101 122 ILE HG12 H 1.56 0.02 1 832 101 122 ILE HG13 H 1.21 0.02 1 833 101 122 ILE C C 176.96 0.05 1 834 101 122 ILE CA C 63.7 0.05 1 835 101 122 ILE CB C 36.39 0.05 1 836 101 122 ILE CG1 C 28.28 0.05 1 837 101 122 ILE N N 120.31 0.05 1 838 102 123 LEU H H 8.17 0.02 1 839 102 123 LEU HA H 4.18 0.02 1 840 102 123 LEU HB2 H 1.93 0.02 1 841 102 123 LEU HB3 H 1.69 0.02 1 842 102 123 LEU HG H 1.79 0.02 1 843 102 123 LEU HD1 H 0.93 0.02 1 844 102 123 LEU HD2 H 0.98 0.02 1 845 102 123 LEU C C 179.59 0.05 1 846 102 123 LEU CA C 57.72 0.05 1 847 102 123 LEU CB C 40.27 0.05 1 848 102 123 LEU CG C 26.42 0.05 1 849 102 123 LEU CD1 C 22.36 0.05 1 850 102 123 LEU CD2 C 24.17 0.05 1 851 102 123 LEU N N 119.38 0.05 1 852 103 124 ASN H H 8.12 0.02 1 853 103 124 ASN HA H 4.63 0.02 1 854 103 124 ASN HB2 H 3.03 0.02 1 855 103 124 ASN C C 177.93 0.05 1 856 103 124 ASN CA C 55.4 0.05 1 857 103 124 ASN CB C 37.15 0.05 1 858 103 124 ASN N N 118.55 0.05 1 859 104 125 MET H H 8.02 0.02 1 860 104 125 MET HA H 4.36 0.02 1 861 104 125 MET HB2 H 2.05 0.02 1 862 104 125 MET HG2 H 2.14 0.02 1 863 104 125 MET HG3 H 2.14 0.02 1 864 104 125 MET HE H 2.16 0.02 1 865 104 125 MET C C 178.99 0.05 1 866 104 125 MET CA C 58.62 0.05 1 867 104 125 MET CB C 33.12 0.05 1 868 104 125 MET CG C 32.66 0.05 1 869 104 125 MET CE C 16.43 0.05 1 870 104 125 MET N N 120.38 0.05 1 871 105 126 VAL H H 8.45 0.02 1 872 105 126 VAL HA H 3.54 0.02 1 873 105 126 VAL HB H 2.28 0.02 1 874 105 126 VAL HG1 H 0.88 0.02 1 875 105 126 VAL C C 176.57 0.05 1 876 105 126 VAL CA C 66.44 0.05 1 877 105 126 VAL CB C 30.4 0.05 1 878 105 126 VAL CG1 C 20.87 0.05 1 879 105 126 VAL CG2 C 22.01 0.05 1 880 105 126 VAL N N 118.84 0.05 1 881 106 127 ALA H H 8.27 0.02 1 882 106 127 ALA HA H 4.18 0.02 1 883 106 127 ALA HB H 1.67 0.02 1 884 106 127 ALA C C 180.44 0.05 1 885 106 127 ALA CA C 54.65 0.05 1 886 106 127 ALA CB C 17.01 0.05 1 887 106 127 ALA N N 122.65 0.05 1 888 107 128 GLU H H 7.94 0.02 1 889 107 128 GLU HA H 4.19 0.02 1 890 107 128 GLU C C 179.05 0.05 1 891 107 128 GLU CA C 58.73 0.05 1 892 107 128 GLU CB C 29.18 0.05 1 893 107 128 GLU CG C 35.76 0.05 1 894 107 128 GLU N N 118.82 0.05 1 895 108 129 ILE H H 7.97 0.02 1 896 108 129 ILE HA H 3.73 0.02 1 897 108 129 ILE HB H 2.26 0.02 1 898 108 129 ILE HG12 H 2.16 0.02 1 899 108 129 ILE HG13 H 1.03 0.02 1 900 108 129 ILE C C 176.76 0.05 1 901 108 129 ILE CA C 65.63 0.05 1 902 108 129 ILE CB C 37.51 0.05 1 903 108 129 ILE CG1 C 30.24 0.05 1 904 108 129 ILE N N 120.06 0.05 1 905 109 130 LYS H H 8.67 0.02 1 906 109 130 LYS HA H 3.77 0.02 1 907 109 130 LYS HB2 H 1.97 0.02 1 908 109 130 LYS HB3 H 1.97 0.02 1 909 109 130 LYS HG2 H 1.73 0.02 1 910 109 130 LYS HG3 H 1.42 0.02 1 911 109 130 LYS HD2 H 1.85 0.02 1 912 109 130 LYS HD3 H 1.73 0.02 1 913 109 130 LYS HE2 H 3.02 0.02 1 914 109 130 LYS HE3 H 3.02 0.02 1 915 109 130 LYS C C 177.04 0.05 1 916 109 130 LYS CA C 60.25 0.05 1 917 109 130 LYS CB C 31.23 0.05 1 918 109 130 LYS CG C 24.68 0.05 1 919 109 130 LYS CD C 28.68 0.05 1 920 109 130 LYS CE C 40.25 0.05 1 921 109 130 LYS N N 118.65 0.05 1 922 110 131 ALA H H 7.88 0.02 1 923 110 131 ALA HA H 4.16 0.02 1 924 110 131 ALA HB H 1.58 0.02 1 925 110 131 ALA C C 179.75 0.05 1 926 110 131 ALA CA C 54.24 0.05 1 927 110 131 ALA CB C 17.17 0.05 1 928 110 131 ALA N N 118.57 0.05 1 929 111 132 LEU H H 7.59 0.02 1 930 111 132 LEU HA H 4.16 0.02 1 931 111 132 LEU HB2 H 1.99 0.02 1 932 111 132 LEU HB3 H 1.72 0.02 1 933 111 132 LEU HG H 1.9 0.02 1 934 111 132 LEU HD1 H 0.96 0.02 1 935 111 132 LEU HD2 H 1.03 0.02 1 936 111 132 LEU C C 178.52 0.05 1 937 111 132 LEU CA C 57.08 0.05 1 938 111 132 LEU CB C 41.61 0.05 1 939 111 132 LEU CG C 26.32 0.05 1 940 111 132 LEU CD1 C 25.36 0.05 1 941 111 132 LEU CD2 C 22.53 0.05 1 942 111 132 LEU N N 118.32 0.05 1 943 112 133 LEU H H 7.78 0.02 1 944 112 133 LEU HA H 4.1 0.02 1 945 112 133 LEU HB2 H 1.83 0.02 1 946 112 133 LEU HB3 H 1.24 0.02 1 947 112 133 LEU HD1 H 0.65 0.02 1 948 112 133 LEU HD2 H 0.86 0.02 1 949 112 133 LEU C C 179.49 0.05 1 950 112 133 LEU CA C 56.62 0.05 1 951 112 133 LEU CB C 40.12 0.05 1 952 112 133 LEU CG C 25.2 0.05 1 953 112 133 LEU CD1 C 25.06 0.05 1 954 112 133 LEU CD2 C 21.67 0.05 1 955 112 133 LEU N N 116.17 0.05 1 956 113 134 ILE H H 8.21 0.02 1 957 113 134 ILE HA H 4.03 0.02 1 958 113 134 ILE HB H 2.02 0.02 1 959 113 134 ILE HG12 H 1.73 0.02 1 960 113 134 ILE HG13 H 1.41 0.02 1 961 113 134 ILE C C 176.86 0.05 1 962 113 134 ILE CA C 63 0.05 1 963 113 134 ILE CB C 37.13 0.05 1 964 113 134 ILE CG1 C 28.13 0.05 1 965 113 134 ILE N N 116.73 0.05 1 966 114 135 ASN H H 7.56 0.02 1 967 114 135 ASN HA H 4.72 0.02 1 968 114 135 ASN HB2 H 3.08 0.02 1 969 114 135 ASN HB3 H 2.97 0.02 1 970 114 135 ASN C C 176.1 0.05 1 971 114 135 ASN CA C 53.77 0.05 1 972 114 135 ASN CB C 38.37 0.05 1 973 114 135 ASN N N 116.82 0.05 1 974 115 136 ILE H H 7.68 0.02 1 975 115 136 ILE HB H 2.29 0.02 1 976 115 136 ILE HG12 H 2.14 0.02 1 977 115 136 ILE HG13 H 1.3 0.02 1 978 115 136 ILE C C 174.52 0.05 1 979 115 136 ILE CA C 63.95 0.05 1 980 115 136 ILE CB C 37.21 0.05 1 981 115 136 ILE CG1 C 28.19 0.05 1 982 115 136 ILE N N 117.04 0.05 1 983 116 137 TYR H H 7.67 0.02 1 984 116 137 TYR HA H 4.91 0.02 1 985 116 137 TYR HB2 H 3.2 0.02 1 986 116 137 TYR HB3 H 2.95 0.02 1 987 116 137 TYR HD1 H 7.15 0.02 1 988 116 137 TYR HD2 H 7.15 0.02 1 989 116 137 TYR HE1 H 6.81 0.02 1 990 116 137 TYR HE2 H 6.81 0.02 1 991 116 137 TYR C C 173.64 0.05 1 992 116 137 TYR CA C 56.21 0.05 1 993 116 137 TYR CB C 39.54 0.05 1 994 116 137 TYR CD1 C 133.64 0.05 1 995 116 137 TYR CD2 C 133.64 0.05 1 996 116 137 TYR CE1 C 120.92 0.05 1 997 116 137 TYR CE2 C 120.92 0.05 1 998 116 137 TYR N N 117.34 0.05 1 999 117 138 LYS H H 7.53 0.02 1 1000 117 138 LYS HA H 4.12 0.02 1 1001 117 138 LYS HB2 H 1.79 0.02 1 1002 117 138 LYS HB3 H 1.68 0.02 1 1003 117 138 LYS HG2 H 1.3 0.02 1 1004 117 138 LYS HG3 H 1.3 0.02 1 1005 117 138 LYS HD2 H 1.68 0.02 1 1006 117 138 LYS HD3 H 1.68 0.02 1 1007 117 138 LYS HE2 H 3.03 0.02 1 1008 117 138 LYS HE3 H 3.03 0.02 1 1009 117 138 LYS CA C 56.96 0.05 1 1010 117 138 LYS CB C 32.98 0.05 1 1011 117 138 LYS CG C 23.83 0.05 1 1012 117 138 LYS CD C 28.26 0.05 1 1013 117 138 LYS CE C 41.42 0.05 1 1014 117 138 LYS N N 109.74 0.05 1 stop_ save_