data_17505 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for human muscle Acylphosphatase ; _BMRB_accession_number 17505 _BMRB_flat_file_name bmr17505.str _Entry_type original _Submission_date 2011-03-03 _Accession_date 2011-03-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fusco Giuliana . . 2 Hsu Shang-Te D. . 3 Bemporad Francesco . . 4 Vendruscolo Michele . . 5 Chiti Fabrizio . . 6 Dobson Christopher M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 510 "13C chemical shifts" 386 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2011-06-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments of human muscle acylphosphatase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21643968 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fusco Giuliana . . 2 'De Simone' Alfonso . . 3 Hsu 'Shang-Te Danny' . . 4 Bemporad Francesco . . 5 Vendruscolo Michele . . 6 Chiti Fabrizio . . 7 Dobson Christopher M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27 _Page_last 29 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human muscle acylphosphatase polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human muscle acylphosphatase polypeptide' $human_muscle_acylphosphatase_polypeptide stop_ _System_molecular_weight 11124 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_human_muscle_acylphosphatase_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_muscle_acylphosphatase_polypeptide _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function Hydrolase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MSTAQSLKSVDYEVFGRVQG VSFRMYTEDEARKIGVVGWV KNTSKGTVTGQVQGPEDKVN SMKSWLSKVGSPSSRIDRTN FSNEKTISKLEYSNFSIRY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 THR 4 ALA 5 GLN 6 SER 7 LEU 8 LYS 9 SER 10 VAL 11 ASP 12 TYR 13 GLU 14 VAL 15 PHE 16 GLY 17 ARG 18 VAL 19 GLN 20 GLY 21 VAL 22 SER 23 PHE 24 ARG 25 MET 26 TYR 27 THR 28 GLU 29 ASP 30 GLU 31 ALA 32 ARG 33 LYS 34 ILE 35 GLY 36 VAL 37 VAL 38 GLY 39 TRP 40 VAL 41 LYS 42 ASN 43 THR 44 SER 45 LYS 46 GLY 47 THR 48 VAL 49 THR 50 GLY 51 GLN 52 VAL 53 GLN 54 GLY 55 PRO 56 GLU 57 ASP 58 LYS 59 VAL 60 ASN 61 SER 62 MET 63 LYS 64 SER 65 TRP 66 LEU 67 SER 68 LYS 69 VAL 70 GLY 71 SER 72 PRO 73 SER 74 SER 75 ARG 76 ILE 77 ASP 78 ARG 79 THR 80 ASN 81 PHE 82 SER 83 ASN 84 GLU 85 LYS 86 THR 87 ILE 88 SER 89 LYS 90 LEU 91 GLU 92 TYR 93 SER 94 ASN 95 PHE 96 SER 97 ILE 98 ARG 99 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 EMBL CAA58988 "acylphosphatase [Homo sapiens]" 100.00 99 98.99 98.99 1.90e-63 GB AAH12290 "Acylphosphatase 2, muscle type [Homo sapiens]" 100.00 99 98.99 98.99 1.90e-63 GB AAY14721 "unknown [Homo sapiens]" 61.62 61 98.36 98.36 4.96e-34 GB AIC48219 "ACYP2, partial [synthetic construct]" 100.00 99 98.99 98.99 1.90e-63 GB EAX00154 "acylphosphatase 2, muscle type, isoform CRA_c [Homo sapiens]" 100.00 127 98.99 98.99 2.93e-64 PRF 2122227B acylphosphatase 78.79 78 97.44 98.72 8.52e-47 REF NP_612457 "acylphosphatase-2 [Homo sapiens]" 100.00 99 98.99 98.99 1.90e-63 REF XP_003262429 "PREDICTED: acylphosphatase-2 isoform X1 [Nomascus leucogenys]" 100.00 127 96.97 97.98 3.67e-63 REF XP_003830881 "PREDICTED: acylphosphatase-2, partial [Pan paniscus]" 80.81 85 98.75 98.75 7.42e-49 REF XP_004029284 "PREDICTED: acylphosphatase-2 [Gorilla gorilla gorilla]" 100.00 127 97.98 98.99 1.54e-63 REF XP_009440741 "PREDICTED: acylphosphatase-2 isoform X1 [Pan troglodytes]" 79.80 170 98.73 98.73 7.22e-48 SP P14621 "RecName: Full=Acylphosphatase-2; AltName: Full=Acylphosphatase, muscle type isozyme; AltName: Full=Acylphosphate phosphohydrola" 100.00 99 98.99 98.99 1.90e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $human_muscle_acylphosphatase_polypeptide 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 $human_muscle_acylphosphatase_polypeptide 'recombinant technology' . Escherichia coli . pGEX-2t stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_muscle_acylphosphatase_polypeptide 250 uM '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _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 pH 5.5 . 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 water C 13 protons ppm 0 internal indirect . . . 0.251449530 water H 1 protons ppm 4.755 internal direct . . . 1.000000000 water N 15 protons ppm 0 internal 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 1H-15N NOESY' 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 'human muscle acylphosphatase polypeptide' _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 SER H H 8.684 0.05 1 2 2 2 SER HA H 4.485 0.05 1 3 2 2 SER HB2 H 3.763 0.05 2 4 2 2 SER HB3 H 3.622 0.05 2 5 2 2 SER C C 174.123 0.05 1 6 2 2 SER CA C 58.391 0.05 1 7 2 2 SER CB C 63.970 0.05 1 8 2 2 SER N N 117.710 0.05 1 9 3 3 THR H H 8.226 0.05 1 10 3 3 THR HA H 4.121 0.05 1 11 3 3 THR HB H 4.248 0.05 1 12 3 3 THR HG2 H 1.095 0.05 1 13 3 3 THR C C 173.580 0.03 1 14 3 3 THR CA C 62.230 0.05 1 15 3 3 THR CB C 69.824 0.05 1 16 3 3 THR CG2 C 21.690 0.05 1 17 3 3 THR N N 116.400 0.05 1 18 4 4 ALA H H 8.268 0.05 1 19 4 4 ALA HA H 4.371 0.05 1 20 4 4 ALA HB H 1.269 0.05 1 21 4 4 ALA C C 176.748 0.05 1 22 4 4 ALA CA C 52.656 0.05 1 23 4 4 ALA CB C 19.253 0.05 1 24 4 4 ALA N N 126.936 0.05 1 25 5 5 GLN H H 8.249 0.05 1 26 5 5 GLN HA H 4.306 0.05 1 27 5 5 GLN HB2 H 1.863 0.05 2 28 5 5 GLN HB3 H 2.083 0.05 2 29 5 5 GLN HG2 H 2.292 0.05 2 30 5 5 GLN HG3 H 2.292 0.05 2 31 5 5 GLN HE21 H 7.408 0.05 1 32 5 5 GLN HE22 H 6.771 0.05 1 33 5 5 GLN C C 175.352 0.05 1 34 5 5 GLN CA C 55.536 0.05 1 35 5 5 GLN CB C 30.137 0.05 1 36 5 5 GLN CG C 33.904 0.05 1 37 5 5 GLN N N 119.230 0.05 1 38 6 6 SER H H 8.576 0.05 1 39 6 6 SER HA H 4.639 0.05 1 40 6 6 SER HB2 H 3.796 0.05 2 41 6 6 SER HB3 H 3.697 0.05 2 42 6 6 SER C C 172.430 0.05 1 43 6 6 SER CA C 58.649 0.05 1 44 6 6 SER CB C 64.049 0.05 1 45 6 6 SER N N 118.798 0.05 1 46 7 7 LEU H H 8.634 0.05 1 47 7 7 LEU HA H 4.624 0.05 1 48 7 7 LEU HB2 H 0.704 0.05 2 49 7 7 LEU HB3 H 0.704 0.05 2 50 7 7 LEU HG H 1.584 0.05 1 51 7 7 LEU HD1 H 0.597 0.05 2 52 7 7 LEU HD2 H 0.597 0.05 2 53 7 7 LEU C C 176.000 0.05 1 54 7 7 LEU CA C 53.923 0.05 1 55 7 7 LEU CB C 43.468 0.05 1 56 7 7 LEU CG C 21.998 0.05 1 57 7 7 LEU CD1 C 24.920 0.05 2 58 7 7 LEU CD2 C 24.664 0.05 2 59 7 7 LEU N N 123.549 0.05 1 60 8 8 LYS H H 8.888 0.05 1 61 8 8 LYS HA H 5.233 0.05 1 62 8 8 LYS HB2 H 1.607 0.05 2 63 8 8 LYS HB3 H 1.607 0.05 2 64 8 8 LYS HG2 H 1.195 0.05 2 65 8 8 LYS HG3 H 1.195 0.05 2 66 8 8 LYS HD2 H 1.492 0.05 2 67 8 8 LYS HD3 H 1.492 0.05 2 68 8 8 LYS HE2 H 2.573 0.05 2 69 8 8 LYS HE3 H 2.573 0.05 2 70 8 8 LYS C C 173.402 0.05 1 71 8 8 LYS CA C 53.463 0.05 1 72 8 8 LYS CB C 37.050 0.05 1 73 8 8 LYS CG C 24.060 0.05 1 74 8 8 LYS CD C 29.009 0.05 1 75 8 8 LYS CE C 44.257 0.05 1 76 8 8 LYS N N 119.460 0.05 1 77 9 9 SER H H 8.534 0.05 1 78 9 9 SER HA H 5.651 0.05 1 79 9 9 SER HB2 H 3.498 0.05 2 80 9 9 SER HB3 H 3.498 0.05 2 81 9 9 SER C C 172.532 0.05 1 82 9 9 SER CA C 62.342 0.05 1 83 9 9 SER CB C 65.533 0.05 1 84 9 9 SER N N 113.042 0.05 1 85 10 10 VAL H H 9.016 0.05 1 86 10 10 VAL HA H 4.396 0.05 1 87 10 10 VAL HB H 1.940 0.05 1 88 10 10 VAL HG1 H 0.692 0.05 2 89 10 10 VAL HG2 H 1.112 0.05 2 90 10 10 VAL C C 170.530 0.05 1 91 10 10 VAL CA C 62.342 0.05 1 92 10 10 VAL CB C 35.533 0.05 1 93 10 10 VAL CG1 C 19.734 0.05 2 94 10 10 VAL CG2 C 23.650 0.05 2 95 10 10 VAL N N 124.598 0.05 1 96 11 11 ASP H H 8.748 0.05 1 97 11 11 ASP HA H 5.438 0.05 1 98 11 11 ASP HB2 H 2.883 0.05 2 99 11 11 ASP HB3 H 2.493 0.05 2 100 11 11 ASP C C 175.072 0.05 1 101 11 11 ASP CA C 53.195 0.05 1 102 11 11 ASP CB C 40.348 0.05 1 103 11 11 ASP N N 127.887 0.05 1 104 12 12 TYR H H 7.765 0.05 1 105 12 12 TYR HA H 5.807 0.05 1 106 12 12 TYR HB2 H 2.687 0.05 2 107 12 12 TYR HB3 H 2.388 0.05 2 108 12 12 TYR HD1 H 6.511 0.05 3 109 12 12 TYR HD2 H 6.511 0.05 3 110 12 12 TYR HE1 H 6.222 0.05 3 111 12 12 TYR HE2 H 6.222 0.05 3 112 12 12 TYR C C 172.932 0.05 1 113 12 12 TYR CA C 54.874 0.05 1 114 12 12 TYR CB C 44.374 0.05 1 115 12 12 TYR N N 115.296 0.05 1 116 13 13 GLU H H 8.229 0.05 1 117 13 13 GLU HA H 4.977 0.05 1 118 13 13 GLU HB2 H 1.916 0.05 2 119 13 13 GLU HB3 H 1.672 0.05 2 120 13 13 GLU HG2 H 1.266 0.05 2 121 13 13 GLU HG3 H 1.355 0.05 2 122 13 13 GLU C C 173.230 0.05 1 123 13 13 GLU CA C 56.174 0.05 1 124 13 13 GLU CB C 32.400 0.05 1 125 13 13 GLU CG C 36.342 0.05 1 126 13 13 GLU N N 121.832 0.05 1 127 14 14 VAL H H 9.559 0.05 1 128 14 14 VAL HA H 4.470 0.05 1 129 14 14 VAL HB H 1.526 0.05 1 130 14 14 VAL HG1 H 0.882 0.05 2 131 14 14 VAL HG2 H 0.882 0.05 2 132 14 14 VAL C C 173.529 0.05 1 133 14 14 VAL CA C 61.848 0.05 1 134 14 14 VAL CB C 33.862 0.05 1 135 14 14 VAL CG1 C 21.400 0.05 2 136 14 14 VAL CG2 C 20.833 0.05 2 137 14 14 VAL N N 128.322 0.05 1 138 15 15 PHE H H 8.898 0.05 1 139 15 15 PHE HA H 4.708 0.05 1 140 15 15 PHE HB2 H 2.902 0.05 2 141 15 15 PHE HB3 H 2.682 0.05 2 142 15 15 PHE HD1 H 7.064 0.05 3 143 15 15 PHE HD2 H 7.064 0.05 3 144 15 15 PHE HE1 H 6.985 0.05 3 145 15 15 PHE HE2 H 6.985 0.05 3 146 15 15 PHE C C 175.006 0.05 1 147 15 15 PHE CA C 55.936 0.05 1 148 15 15 PHE CB C 41.588 0.05 1 149 15 15 PHE N N 123.065 0.05 1 150 16 16 GLY H H 9.023 0.05 1 151 16 16 GLY HA2 H 4.694 0.05 2 152 16 16 GLY HA3 H 3.713 0.05 2 153 16 16 GLY C C 172.745 0.05 1 154 16 16 GLY CA C 44.898 0.05 1 155 16 16 GLY N N 109.844 0.05 1 156 17 17 ARG H H 8.971 0.05 1 157 17 17 ARG HA H 4.640 0.05 1 158 17 17 ARG HB2 H 1.585 0.05 2 159 17 17 ARG HB3 H 1.807 0.05 2 160 17 17 ARG HG2 H 1.327 0.05 2 161 17 17 ARG HG3 H 1.327 0.05 2 162 17 17 ARG HD2 H 3.102 0.05 2 163 17 17 ARG HD3 H 3.102 0.05 2 164 17 17 ARG C C 174.900 0.05 1 165 17 17 ARG CA C 54.991 0.05 1 166 17 17 ARG CB C 29.107 0.05 1 167 17 17 ARG CG C 27.235 0.05 1 168 17 17 ARG CD C 43.727 0.05 1 169 17 17 ARG N N 128.483 0.05 1 170 18 18 VAL H H 7.608 0.05 1 171 18 18 VAL HA H 4.150 0.05 1 172 18 18 VAL HB H 1.433 0.05 1 173 18 18 VAL HG1 H 0.121 0.05 2 174 18 18 VAL HG2 H 0.415 0.05 2 175 18 18 VAL C C 173.616 0.05 1 176 18 18 VAL CA C 60.797 0.05 1 177 18 18 VAL CB C 32.731 0.05 1 178 18 18 VAL CG1 C 21.504 0.05 2 179 18 18 VAL CG2 C 18.135 0.05 2 180 18 18 VAL N N 112.244 0.05 1 181 19 19 GLN H H 8.166 0.05 1 182 19 19 GLN HA H 4.778 0.05 1 183 19 19 GLN HB2 H 1.924 0.05 2 184 19 19 GLN HB3 H 1.807 0.05 2 185 19 19 GLN HG2 H 2.163 0.05 2 186 19 19 GLN HG3 H 2.163 0.05 2 187 19 19 GLN HE21 H 7.552 0.05 2 188 19 19 GLN HE22 H 7.001 0.05 2 189 19 19 GLN C C 175.289 0.05 1 190 19 19 GLN CA C 55.700 0.05 1 191 19 19 GLN CB C 29.298 0.05 1 192 19 19 GLN CG C 33.467 0.05 1 193 19 19 GLN N N 120.528 0.05 1 194 19 19 GLN NE2 N 111.040 0.05 1 195 20 20 GLY H H 10.127 0.05 1 196 20 20 GLY HA2 H 3.891 0.05 2 197 20 20 GLY HA3 H 3.988 0.05 2 198 20 20 GLY C C 174.898 0.05 1 199 20 20 GLY CA C 46.543 0.05 1 200 20 20 GLY N N 113.690 0.05 1 201 21 21 VAL H H 8.087 0.05 1 202 21 21 VAL HA H 4.638 0.05 1 203 21 21 VAL HB H 2.115 0.05 1 204 21 21 VAL HG1 H 0.374 0.05 2 205 21 21 VAL HG2 H 0.467 0.05 2 206 21 21 VAL C C 176.149 0.05 1 207 21 21 VAL CA C 59.745 0.05 1 208 21 21 VAL CB C 31.862 0.05 1 209 21 21 VAL CG1 C 21.294 0.05 2 210 21 21 VAL CG2 C 18.683 0.05 2 211 21 21 VAL N N 108.605 0.05 1 212 22 22 SER H H 10.422 0.05 1 213 22 22 SER HA H 4.665 0.05 1 214 22 22 SER HB2 H 4.385 0.05 2 215 22 22 SER HB3 H 4.385 0.05 2 216 22 22 SER C C 173.686 0.05 1 217 22 22 SER CA C 59.771 0.05 1 218 22 22 SER CB C 61.456 0.05 1 219 22 22 SER N N 122.805 0.05 1 220 23 23 PHE H H 9.914 0.05 1 221 23 23 PHE HA H 3.896 0.05 1 222 23 23 PHE C C 180.242 0.05 1 223 23 23 PHE CA C 62.631 0.05 1 224 23 23 PHE CB C 41.449 0.05 1 225 23 23 PHE N N 123.845 0.05 1 226 24 24 ARG H H 9.229 0.05 1 227 24 24 ARG HA H 3.896 0.05 1 228 24 24 ARG HB2 H 1.668 0.05 2 229 24 24 ARG HB3 H 1.668 0.05 2 230 24 24 ARG C C 176.725 0.05 1 231 24 24 ARG CA C 61.263 0.05 1 232 24 24 ARG CB C 28.267 0.05 1 233 24 24 ARG CG C 26.293 0.05 1 234 24 24 ARG CD C 43.006 0.05 1 235 24 24 ARG N N 119.877 0.05 1 236 25 25 MET H H 8.851 0.05 1 237 25 25 MET HA H 3.982 0.05 1 238 25 25 MET HB2 H 1.972 0.05 2 239 25 25 MET HB3 H 1.841 0.05 2 240 25 25 MET HG2 H 2.454 0.05 2 241 25 25 MET HG3 H 2.233 0.05 2 242 25 25 MET C C 178.132 0.05 1 243 25 25 MET CA C 59.231 0.05 1 244 25 25 MET CB C 32.793 0.05 1 245 25 25 MET CG C 31.561 0.05 1 246 25 25 MET N N 119.553 0.05 1 247 26 26 TYR H H 8.198 0.05 1 248 26 26 TYR HA H 3.982 0.05 1 249 26 26 TYR C C 177.260 0.05 1 250 26 26 TYR CA C 63.177 0.05 1 251 26 26 TYR CB C 37.261 0.05 1 252 26 26 TYR N N 116.943 0.05 1 253 27 27 THR H H 8.363 0.05 1 254 27 27 THR HA H 4.229 0.05 1 255 27 27 THR HB H 3.001 0.05 1 256 27 27 THR HG2 H 0.800 0.05 1 257 27 27 THR C C 174.183 0.05 1 258 27 27 THR CA C 67.245 0.05 1 259 27 27 THR CB C 67.791 0.05 1 260 27 27 THR CG2 C 21.630 0.05 1 261 27 27 THR N N 119.558 0.05 1 262 28 28 GLU H H 7.993 0.05 1 263 28 28 GLU HA H 3.415 0.05 1 264 28 28 GLU HB2 H 1.838 0.05 2 265 28 28 GLU HB3 H 1.908 0.05 2 266 28 28 GLU HG2 H 2.126 0.05 2 267 28 28 GLU HG3 H 2.111 0.05 2 268 28 28 GLU C C 176.476 0.05 1 269 28 28 GLU CA C 59.755 0.05 1 270 28 28 GLU CB C 28.831 0.05 1 271 28 28 GLU CG C 35.262 0.05 1 272 28 28 GLU N N 121.596 0.05 1 273 29 29 ASP H H 7.685 0.05 1 274 29 29 ASP HA H 4.027 0.05 1 275 29 29 ASP HB2 H 2.274 0.05 2 276 29 29 ASP HB3 H 2.274 0.05 2 277 29 29 ASP C C 177.453 0.05 1 278 29 29 ASP CA C 57.341 0.05 1 279 29 29 ASP CB C 40.969 0.05 1 280 29 29 ASP N N 118.232 0.05 1 281 30 30 GLU H H 7.692 0.05 1 282 30 30 GLU HA H 3.490 0.05 1 283 30 30 GLU HB2 H 0.859 0.05 2 284 30 30 GLU HB3 H 0.859 0.05 2 285 30 30 GLU HG2 H 1.264 0.05 2 286 30 30 GLU HG3 H 1.264 0.05 2 287 30 30 GLU C C 176.754 0.05 1 288 30 30 GLU CA C 57.875 0.05 1 289 30 30 GLU CB C 26.401 0.05 1 290 30 30 GLU CG C 30.737 0.05 1 291 30 30 GLU N N 120.960 0.05 1 292 31 31 ALA H H 7.820 0.05 1 293 31 31 ALA HA H 3.471 0.05 1 294 31 31 ALA HB H 1.734 0.05 1 295 31 31 ALA C C 179.656 0.05 1 296 31 31 ALA CA C 54.863 0.05 1 297 31 31 ALA CB C 18.489 0.05 1 298 31 31 ALA N N 119.747 0.05 1 299 32 32 ARG H H 7.623 0.05 1 300 32 32 ARG HA H 4.016 0.05 1 301 32 32 ARG HB2 H 1.754 0.05 2 302 32 32 ARG HB3 H 1.754 0.05 2 303 32 32 ARG HG2 H 1.628 0.05 2 304 32 32 ARG HG3 H 1.628 0.05 2 305 32 32 ARG HD2 H 3.102 0.05 2 306 32 32 ARG HD3 H 3.102 0.05 2 307 32 32 ARG C C 178.315 0.05 1 308 32 32 ARG CA C 58.825 0.05 1 309 32 32 ARG CB C 29.964 0.05 1 310 32 32 ARG CG C 28.245 0.05 1 311 32 32 ARG CD C 43.763 0.05 1 312 32 32 ARG N N 116.734 0.05 1 313 33 33 LYS H H 7.553 0.05 1 314 33 33 LYS HA H 3.760 0.05 1 315 33 33 LYS HB2 H 1.626 0.05 2 316 33 33 LYS HB3 H 1.626 0.05 2 317 33 33 LYS HG2 H 1.335 0.05 2 318 33 33 LYS HG3 H 1.335 0.05 2 319 33 33 LYS HD2 H 1.093 0.05 2 320 33 33 LYS HD3 H 1.093 0.05 2 321 33 33 LYS HE2 H 2.686 0.05 2 322 33 33 LYS HE3 H 2.686 0.05 2 323 33 33 LYS C C 178.224 0.05 1 324 33 33 LYS CA C 59.356 0.05 1 325 33 33 LYS CB C 32.405 0.05 1 326 33 33 LYS CG C 25.046 0.05 1 327 33 33 LYS CD C 29.150 0.05 1 328 33 33 LYS CE C 41.854 0.05 1 329 33 33 LYS N N 120.917 0.05 1 330 34 34 ILE H H 8.184 0.05 1 331 34 34 ILE HA H 3.795 0.05 1 332 34 34 ILE HB H 1.560 0.05 1 333 34 34 ILE HG12 H 1.277 0.05 2 334 34 34 ILE HG13 H 0.966 0.05 2 335 34 34 ILE HG2 H 0.697 0.05 1 336 34 34 ILE HD1 H 0.537 0.05 1 337 34 34 ILE C C 175.491 0.05 1 338 34 34 ILE CA C 63.293 0.05 1 339 34 34 ILE CB C 38.896 0.05 1 340 34 34 ILE CG1 C 27.961 0.05 1 341 34 34 ILE CG2 C 18.551 0.05 1 342 34 34 ILE CD1 C 13.929 0.05 1 343 34 34 ILE N N 116.66 0.05 1 344 35 35 GLY H H 8.121 0.05 1 345 35 35 GLY HA2 H 3.684 0.05 2 346 35 35 GLY HA3 H 4.117 0.05 2 347 35 35 GLY C C 174.516 0.05 1 348 35 35 GLY CA C 46.151 0.05 1 349 35 35 GLY N N 107.485 0.05 1 350 36 36 VAL H H 7.470 0.05 1 351 36 36 VAL HA H 4.804 0.05 1 352 36 36 VAL HB H 2.392 0.05 1 353 36 36 VAL HG1 H 0.508 0.05 2 354 36 36 VAL C C 173.723 0.05 1 355 36 36 VAL CA C 59.224 0.05 1 356 36 36 VAL CB C 33.364 0.05 1 357 36 36 VAL CG1 C 18.496 0.05 2 358 36 36 VAL CG2 C 23.407 0.05 2 359 36 36 VAL N N 110.904 0.05 1 360 37 37 VAL H H 8.722 0.05 1 361 37 37 VAL HA H 4.624 0.05 1 362 37 37 VAL HB H 2.090 0.05 1 363 37 37 VAL HG1 H 0.574 0.05 2 364 37 37 VAL HG2 H 0.938 0.05 2 365 37 37 VAL C C 174.282 0.05 1 366 37 37 VAL CA C 59.967 0.05 1 367 37 37 VAL CB C 34.128 0.05 1 368 37 37 VAL CG1 C 20.179 0.05 2 369 37 37 VAL CG2 C 21.259 0.05 2 370 37 37 VAL N N 111.044 0.05 1 371 38 38 GLY H H 8.128 0.05 1 372 38 38 GLY HA2 H 4.937 0.05 2 373 38 38 GLY HA3 H 2.013 0.05 2 374 38 38 GLY C C 170.510 0.05 1 375 38 38 GLY CA C 43.573 0.05 1 376 38 38 GLY N N 105.743 0.05 1 377 39 39 TRP H H 7.963 0.05 1 378 39 39 TRP HA H 4.901 0.05 1 379 39 39 TRP HB2 H 2.666 0.05 2 380 39 39 TRP HB3 H 2.823 0.05 2 381 39 39 TRP HD1 H 6.017 0.05 1 382 39 39 TRP C C 173.970 0.05 1 383 39 39 TRP CA C 54.841 0.05 1 384 39 39 TRP CB C 30.623 0.05 1 385 39 39 TRP N N 120.141 0.05 1 386 40 40 VAL H H 7.979 0.05 1 387 40 40 VAL HA H 5.106 0.05 1 388 40 40 VAL HB H 2.216 0.05 1 389 40 40 VAL HG1 H 1.058 0.05 2 390 40 40 VAL HG2 H 1.237 0.05 2 391 40 40 VAL C C 170.880 0.05 1 392 40 40 VAL CA C 59.740 0.05 1 393 40 40 VAL CB C 35.746 0.05 1 394 40 40 VAL CG1 C 21.121 0.05 2 395 40 40 VAL CG2 C 24.151 0.05 2 396 40 40 VAL N N 119.746 0.05 1 397 41 41 LYS H H 9.289 0.05 1 398 41 41 LYS HA H 4.626 0.05 1 399 41 41 LYS HB2 H 1.240 0.05 2 400 41 41 LYS HB3 H 1.240 0.05 2 401 41 41 LYS HG2 H 1.492 0.05 2 402 41 41 LYS HG3 H 1.492 0.05 2 403 41 41 LYS HD2 H 1.736 0.05 2 404 41 41 LYS HD3 H 1.893 0.05 2 405 41 41 LYS C C 173.685 0.05 1 406 41 41 LYS CA C 56.060 0.05 1 407 41 41 LYS CB C 38.784 0.05 1 408 41 41 LYS CG C 24.431 0.05 1 409 41 41 LYS CD C 29.873 0.05 1 410 41 41 LYS CE C 42.372 0.05 1 411 41 41 LYS N N 128.159 0.05 1 412 42 42 ASN H H 8.990 0.05 1 413 42 42 ASN HA H 5.219 0.05 1 414 42 42 ASN HB2 H 2.709 0.05 2 415 42 42 ASN HB3 H 2.709 0.05 2 416 42 42 ASN HD21 H 8.123 0.05 2 417 42 42 ASN HD22 H 7.426 0.05 2 418 42 42 ASN C C 175.835 0.05 1 419 42 42 ASN CA C 52.367 0.05 1 420 42 42 ASN CB C 38.360 0.05 1 421 42 42 ASN N N 124.625 0.05 1 422 42 42 ASN ND2 N 109.954 0.05 1 423 43 43 THR H H 8.241 0.05 1 424 43 43 THR HA H 4.652 0.05 1 425 43 43 THR HB H 4.453 0.05 1 426 43 43 THR HG2 H 0.932 0.05 1 427 43 43 THR C C 175.907 0.05 1 428 43 43 THR CA C 59.995 0.05 1 429 43 43 THR CB C 71.578 0.05 1 430 43 43 THR CG2 C 21.820 0.05 1 431 43 43 THR N N 112.221 0.05 1 432 44 44 SER H H 9.068 0.05 1 433 44 44 SER HA H 3.987 0.05 1 434 44 44 SER HB2 H 3.881 0.05 2 435 44 44 SER HB3 H 3.881 0.05 2 436 44 44 SER C C 174.004 0.05 1 437 44 44 SER CA C 59.561 0.05 1 438 44 44 SER CB C 62.809 0.05 1 439 44 44 SER N N 115.790 0.05 1 440 45 45 LYS H H 7.423 0.05 1 441 45 45 LYS HA H 4.460 0.05 1 442 45 45 LYS HB2 H 1.851 0.05 2 443 45 45 LYS HB3 H 1.851 0.05 2 444 45 45 LYS HG2 H 1.262 0.05 2 445 45 45 LYS HG3 H 1.262 0.05 2 446 45 45 LYS HD2 H 1.561 0.05 2 447 45 45 LYS HD3 H 1.561 0.05 2 448 45 45 LYS HE2 H 2.812 0.05 2 449 45 45 LYS HE3 H 2.812 0.05 2 450 45 45 LYS C C 175.891 0.05 1 451 45 45 LYS CA C 55.262 0.05 1 452 45 45 LYS CB C 32.415 0.05 1 453 45 45 LYS CG C 24.315 0.05 1 454 45 45 LYS CD C 29.059 0.05 1 455 45 45 LYS CE C 41.841 0.05 1 456 45 45 LYS N N 118.461 0.05 1 457 46 46 GLY H H 7.670 0.05 1 458 46 46 GLY HA2 H 4.111 0.05 2 459 46 46 GLY HA3 H 3.380 0.05 2 460 46 46 GLY C C 173.914 0.05 1 461 46 46 GLY CA C 45.769 0.05 1 462 46 46 GLY N N 106.317 0.05 1 463 47 47 THR H H 6.839 0.05 1 464 47 47 THR HA H 4.566 0.05 1 465 47 47 THR HB H 3.785 0.05 1 466 47 47 THR HG2 H 0.270 0.05 1 467 47 47 THR C C 173.663 0.05 1 468 47 47 THR CA C 58.933 0.05 1 469 47 47 THR CB C 71.682 0.05 1 470 47 47 THR CG2 C 22.778 0.05 1 471 47 47 THR N N 109.270 0.05 1 472 48 48 VAL H H 7.922 0.05 1 473 48 48 VAL HA H 4.883 0.05 1 474 48 48 VAL HB H 1.284 0.05 1 475 48 48 VAL HG1 H 0.601 0.05 2 476 48 48 VAL HG2 H 0.915 0.05 2 477 48 48 VAL C C 174.008 0.05 1 478 48 48 VAL CA C 61.317 0.05 1 479 48 48 VAL CB C 34.782 0.05 1 480 48 48 VAL CG1 C 21.299 0.05 2 481 48 48 VAL CG2 C 22.719 0.05 2 482 48 48 VAL N N 120.725 0.05 1 483 49 49 THR H H 9.186 0.05 1 484 49 49 THR HA H 4.988 0.05 1 485 49 49 THR HB H 3.557 0.05 1 486 49 49 THR HG2 H 0.829 0.05 1 487 49 49 THR C C 169.577 0.05 1 488 49 49 THR CA C 57.924 0.05 1 489 49 49 THR CB C 73.021 0.05 1 490 49 49 THR CG2 C 20.642 0.05 1 491 49 49 THR N N 119.825 0.05 1 492 50 50 GLY H H 6.213 0.05 1 493 50 50 GLY HA2 H 3.263 0.05 2 494 50 50 GLY C C 171.737 0.05 1 495 50 50 GLY CA C 44.160 0.05 1 496 50 50 GLY N N 103.730 0.05 1 497 51 51 GLN H H 5.903 0.05 1 498 51 51 GLN HA H 5.125 0.05 1 499 51 51 GLN HB2 H 1.471 0.05 2 500 51 51 GLN HB3 H 1.578 0.05 2 501 51 51 GLN HG2 H 2.123 0.05 2 502 51 51 GLN HG3 H 2.270 0.05 2 503 51 51 GLN HE21 H 6.901 0.05 2 504 51 51 GLN HE22 H 6.901 0.05 2 505 51 51 GLN C C 172.986 0.05 1 506 51 51 GLN CA C 54.452 0.05 1 507 51 51 GLN CB C 35.438 0.05 1 508 51 51 GLN CG C 36.758 0.05 1 509 51 51 GLN N N 117.836 0.05 1 510 51 51 GLN NE2 N 115.224 0.05 1 511 52 52 VAL H H 9.173 0.05 1 512 52 52 VAL HA H 5.091 0.05 1 513 52 52 VAL HB H 1.868 0.05 1 514 52 52 VAL HG1 H 0.883 0.05 2 515 52 52 VAL HG2 H 0.883 0.05 2 516 52 52 VAL C C 173.032 0.05 1 517 52 52 VAL CA C 60.483 0.05 1 518 52 52 VAL CB C 35.180 0.05 1 519 52 52 VAL CG1 C 22.740 0.05 2 520 52 52 VAL CG2 C 22.740 0.05 2 521 52 52 VAL N N 121.783 0.05 1 522 53 53 GLN H H 9.153 0.05 1 523 53 53 GLN HA H 5.866 0.05 1 524 53 53 GLN HB2 H 1.983 0.05 2 525 53 53 GLN HB3 H 1.983 0.05 2 526 53 53 GLN HG2 H 2.617 0.05 2 527 53 53 GLN HG3 H 2.403 0.05 2 528 53 53 GLN HE22 H 7.088 0.05 2 529 53 53 GLN C C 174.581 0.05 1 530 53 53 GLN CA C 52.946 0.05 1 531 53 53 GLN CB C 33.453 0.05 1 532 53 53 GLN CG C 35.680 0.05 1 533 53 53 GLN N N 120.804 0.05 1 534 53 53 GLN NE2 N 107.122 0.05 1 535 54 54 GLY H H 8.262 0.05 1 536 54 54 GLY HA2 H 4.368 0.05 2 537 54 54 GLY C C 167.982 0.05 1 538 54 54 GLY CA C 45.215 0.05 1 539 54 54 GLY N N 104.858 0.05 1 540 55 55 PRO HA H 4.682 0.05 1 541 55 55 PRO HB2 H 1.898 0.05 2 542 55 55 PRO HB3 H 1.898 0.05 2 543 55 55 PRO HG2 H 2.010 0.05 2 544 55 55 PRO HG3 H 2.230 0.05 2 545 55 55 PRO HD2 H 3.991 0.05 2 546 55 55 PRO HD3 H 3.492 0.05 2 547 55 55 PRO C C 177.501 0.05 1 548 55 55 PRO CA C 63.245 0.05 1 549 55 55 PRO CB C 33.315 0.05 1 550 55 55 PRO CG C 28.385 0.05 1 551 55 55 PRO CD C 49.715 0.05 1 552 56 56 GLU H H 8.675 0.05 1 553 56 56 GLU HA H 3.442 0.05 1 554 56 56 GLU HB2 H 1.966 0.05 2 555 56 56 GLU HB3 H 1.966 0.05 2 556 56 56 GLU C C 175.472 0.05 1 557 56 56 GLU CA C 61.162 0.05 1 558 56 56 GLU CB C 30.186 0.05 1 559 56 56 GLU CG C 35.433 0.05 1 560 56 56 GLU N N 123.992 0.05 1 561 57 57 ASP H H 8.786 0.05 1 562 57 57 ASP HA H 4.149 0.05 1 563 57 57 ASP HB2 H 2.474 0.05 2 564 57 57 ASP HB3 H 2.620 0.05 2 565 57 57 ASP C C 178.106 0.05 1 566 57 57 ASP CA C 57.247 0.05 1 567 57 57 ASP CB C 38.966 0.05 1 568 57 57 ASP N N 116.217 0.05 1 569 58 58 LYS H H 7.284 0.05 1 570 58 58 LYS HA H 3.860 0.05 1 571 58 58 LYS HB2 H 1.482 0.05 2 572 58 58 LYS HB3 H 1.591 0.05 2 573 58 58 LYS HG2 H 1.284 0.05 2 574 58 58 LYS HG3 H 1.392 0.05 2 575 58 58 LYS HD2 H 3.014 0.05 2 576 58 58 LYS HD3 H 3.193 0.05 2 577 58 58 LYS C C 177.835 0.05 1 578 58 58 LYS CA C 58.581 0.05 1 579 58 58 LYS CB C 32.458 0.05 1 580 58 58 LYS CG C 25.495 0.05 1 581 58 58 LYS CD C 28.739 0.05 1 582 58 58 LYS CE C 42.559 0.05 1 583 58 58 LYS N N 121.825 0.05 1 584 59 59 VAL H H 8.306 0.05 1 585 59 59 VAL HA H 3.140 0.05 1 586 59 59 VAL HB H 2.813 0.05 1 587 59 59 VAL HG1 H 0.505 0.05 2 588 59 59 VAL HG2 H 0.505 0.05 2 589 59 59 VAL C C 177.266 0.05 1 590 59 59 VAL CA C 67.441 0.05 1 591 59 59 VAL CB C 30.762 0.05 1 592 59 59 VAL CG1 C 21.589 0.05 2 593 59 59 VAL CG2 C 24.305 0.05 2 594 59 59 VAL N N 119.754 0.05 1 595 60 60 ASN H H 8.374 0.05 1 596 60 60 ASN HA H 4.136 0.05 1 597 60 60 ASN HB2 H 2.641 0.05 2 598 60 60 ASN HB3 H 2.783 0.05 2 599 60 60 ASN HD21 H 7.547 0.05 2 600 60 60 ASN HD22 H 6.987 0.05 2 601 60 60 ASN C C 178.146 0.05 1 602 60 60 ASN CA C 56.238 0.05 1 603 60 60 ASN CB C 36.574 0.05 1 604 60 60 ASN N N 118.987 0.05 1 605 60 60 ASN ND2 N 111.596 0.05 1 606 61 61 SER H H 7.875 0.05 1 607 61 61 SER HA H 4.163 0.05 1 608 61 61 SER HB2 H 3.790 0.05 2 609 61 61 SER HB3 H 3.936 0.05 2 610 61 61 SER C C 176.189 0.05 1 611 61 61 SER CA C 62.531 0.05 1 612 61 61 SER CB C 62.123 0.05 1 613 61 61 SER N N 118.693 0.05 1 614 62 62 MET H H 8.116 0.05 1 615 62 62 MET HA H 4.240 0.05 1 616 62 62 MET HB2 H 2.143 0.05 2 617 62 62 MET HB3 H 2.232 0.05 2 618 62 62 MET HG2 H 1.599 0.05 2 619 62 62 MET HG3 H 2.369 0.05 2 620 62 62 MET C C 177.375 0.05 1 621 62 62 MET CA C 57.097 0.05 1 622 62 62 MET CB C 31.345 0.05 1 623 62 62 MET CG C 33.434 0.05 1 624 62 62 MET N N 124.076 0.05 1 625 63 63 LYS H H 8.935 0.05 1 626 63 63 LYS HA H 3.641 0.05 1 627 63 63 LYS HB2 H 1.584 0.05 2 628 63 63 LYS HB3 H 1.584 0.05 2 629 63 63 LYS HG2 H 1.221 0.05 2 630 63 63 LYS HG3 H 1.221 0.05 2 631 63 63 LYS HD2 H 1.379 0.05 2 632 63 63 LYS HD3 H 1.379 0.05 2 633 63 63 LYS C C 178.722 0.05 1 634 63 63 LYS CA C 60.656 0.05 1 635 63 63 LYS CB C 31.545 0.05 1 636 63 63 LYS CG C 24.160 0.05 1 637 63 63 LYS CD C 29.238 0.05 1 638 63 63 LYS CE C 41.045 0.05 1 639 63 63 LYS N N 119.196 0.05 1 640 64 64 SER H H 7.652 0.05 1 641 64 64 SER HA H 3.891 0.05 1 642 64 64 SER C C 175.376 0.05 1 643 64 64 SER CA C 62.701 0.05 1 644 64 64 SER CB C 62.748 0.05 1 645 64 64 SER N N 114.089 0.05 1 646 65 65 TRP H H 7.869 0.05 1 647 65 65 TRP HA H 3.825 0.05 1 648 65 65 TRP HB2 H 3.105 0.05 2 649 65 65 TRP HB3 H 3.441 0.05 2 650 65 65 TRP HD1 H 7.041 0.05 1 651 65 65 TRP C C 178.856 0.05 1 652 65 65 TRP CA C 62.766 0.05 1 653 65 65 TRP CB C 29.043 0.05 1 654 65 65 TRP N N 124.255 0.05 1 655 66 66 LEU H H 8.880 0.05 1 656 66 66 LEU HA H 3.830 0.05 1 657 66 66 LEU HB2 H 1.851 0.05 2 658 66 66 LEU HB3 H 1.851 0.05 2 659 66 66 LEU HG H 1.182 0.05 1 660 66 66 LEU HD1 H 0.772 0.05 2 661 66 66 LEU HD2 H -0.132 0.05 2 662 66 66 LEU C C 175.045 0.05 1 663 66 66 LEU CA C 57.285 0.05 1 664 66 66 LEU CB C 43.922 0.05 1 665 66 66 LEU CG C 23.161 0.05 1 666 66 66 LEU CD1 C 24.744 0.05 2 667 66 66 LEU CD2 C 24.368 0.05 2 668 66 66 LEU N N 118.845 0.05 1 669 67 67 SER H H 7.564 0.05 1 670 67 67 SER HA H 4.011 0.05 1 671 67 67 SER C C 174.885 0.05 1 672 67 67 SER CA C 59.770 0.05 1 673 67 67 SER CB C 64.830 0.05 1 674 67 67 SER N N 108.212 0.05 1 675 68 68 LYS H H 7.611 0.05 1 676 68 68 LYS HA H 4.388 0.05 1 677 68 68 LYS HB2 H 1.625 0.05 2 678 68 68 LYS HB3 H 1.625 0.05 2 679 68 68 LYS HG2 H 1.256 0.05 2 680 68 68 LYS HG3 H 1.256 0.05 2 681 68 68 LYS HD2 H 1.491 0.05 2 682 68 68 LYS HD3 H 1.491 0.05 2 683 68 68 LYS C C 175.264 0.05 1 684 68 68 LYS CA C 56.451 0.05 1 685 68 68 LYS CB C 35.879 0.05 1 686 68 68 LYS CG C 24.564 0.05 1 687 68 68 LYS CD C 28.781 0.05 1 688 68 68 LYS CE C 45.135 0.05 1 689 68 68 LYS N N 116.304 0.05 1 690 69 69 VAL H H 7.731 0.05 1 691 69 69 VAL HA H 3.811 0.05 1 692 69 69 VAL C C 174.046 0.05 1 693 69 69 VAL CA C 64.268 0.05 1 694 69 69 VAL CB C 32.008 0.05 1 695 69 69 VAL N N 121.519 0.05 1 696 71 71 SER H H 5.836 0.05 1 697 71 71 SER HA H 3.902 0.05 1 698 71 71 SER C C 173.902 0.05 1 699 71 71 SER CA C 55.276 0.05 1 700 71 71 SER CB C 63.174 0.05 1 701 71 71 SER N N 109.429 0.05 1 702 72 72 PRO HA H 4.064 0.05 1 703 72 72 PRO HB2 H 2.197 0.05 2 704 72 72 PRO HB3 H 2.111 0.05 2 705 72 72 PRO HG2 H 1.710 0.05 2 706 72 72 PRO HG3 H 1.828 0.05 2 707 72 72 PRO C C 177.594 0.05 1 708 72 72 PRO CA C 66.151 0.05 1 709 72 72 PRO CB C 31.964 0.05 1 710 72 72 PRO CG C 27.592 0.05 1 711 73 73 SER H H 8.531 0.05 1 712 73 73 SER HA H 4.444 0.05 1 713 73 73 SER HB2 H 3.881 0.05 2 714 73 73 SER HB3 H 3.881 0.05 2 715 73 73 SER C C 173.179 0.05 1 716 73 73 SER CA C 58.918 0.05 1 717 73 73 SER CB C 63.127 0.05 1 718 73 73 SER N N 110.584 0.05 1 719 74 74 SER H H 7.691 0.05 1 720 74 74 SER HA H 4.263 0.05 1 721 74 74 SER HB2 H 3.877 0.05 2 722 74 74 SER HB3 H 3.877 0.05 2 723 74 74 SER C C 172.700 0.05 1 724 74 74 SER CA C 58.459 0.05 1 725 74 74 SER CB C 66.711 0.05 1 726 74 74 SER N N 117.687 0.05 1 727 75 75 ARG H H 8.227 0.05 1 728 75 75 ARG HA H 4.370 0.05 1 729 75 75 ARG HB2 H 1.596 0.05 2 730 75 75 ARG HB3 H 1.596 0.05 2 731 75 75 ARG HG2 H 0.975 0.05 2 732 75 75 ARG HG3 H 0.975 0.05 2 733 75 75 ARG HD2 H 3.065 0.05 2 734 75 75 ARG HD3 H 3.065 0.05 2 735 75 75 ARG C C 173.657 0.05 1 736 75 75 ARG CA C 55.543 0.05 1 737 75 75 ARG CB C 32.248 0.05 1 738 75 75 ARG CG C 27.850 0.05 1 739 75 75 ARG CD C 42.927 0.05 1 740 75 75 ARG N N 120.260 0.05 1 741 76 76 ILE H H 8.816 0.05 1 742 76 76 ILE HA H 3.592 0.05 1 743 76 76 ILE HB H 1.252 0.05 1 744 76 76 ILE HG12 H 0.406 0.05 2 745 76 76 ILE HG13 H 0.577 0.05 2 746 76 76 ILE HD1 H 0.238 0.05 1 747 76 76 ILE C C 175.341 0.05 1 748 76 76 ILE CA C 62.202 0.05 1 749 76 76 ILE CB C 39.272 0.05 1 750 76 76 ILE CG1 C 27.152 0.05 1 751 76 76 ILE CG2 C 17.827 0.05 1 752 76 76 ILE CD1 C 13.474 0.05 1 753 76 76 ILE N N 129.213 0.05 1 754 77 77 ASP H H 9.487 0.05 1 755 77 77 ASP HA H 4.576 0.05 1 756 77 77 ASP HB2 H 2.179 0.05 2 757 77 77 ASP HB3 H 2.519 0.05 2 758 77 77 ASP C C 175.785 0.05 1 759 77 77 ASP CA C 55.883 0.05 1 760 77 77 ASP CB C 41.724 0.05 1 761 77 77 ASP N N 130.050 0.05 1 762 78 78 ARG H H 7.543 0.05 1 763 78 78 ARG HA H 4.338 0.05 1 764 78 78 ARG HB2 H 1.654 0.05 2 765 78 78 ARG HB3 H 1.654 0.05 2 766 78 78 ARG HG2 H 1.142 0.05 2 767 78 78 ARG HG3 H 1.142 0.05 2 768 78 78 ARG HD2 H 2.697 0.05 2 769 78 78 ARG HD3 H 2.697 0.05 2 770 78 78 ARG C C 172.186 0.05 1 771 78 78 ARG CA C 55.957 0.05 1 772 78 78 ARG CB C 32.176 0.05 1 773 78 78 ARG CG C 26.229 0.05 1 774 78 78 ARG CD C 43.193 0.05 1 775 78 78 ARG N N 116.283 0.05 1 776 79 79 THR H H 8.284 0.05 1 777 79 79 THR HA H 4.994 0.05 1 778 79 79 THR HB H 3.405 0.05 1 779 79 79 THR HG2 H 0.291 0.05 1 780 79 79 THR C C 172.148 0.05 1 781 79 79 THR CA C 61.531 0.05 1 782 79 79 THR CB C 70.351 0.05 1 783 79 79 THR CG2 C 23.877 0.05 1 784 79 79 THR N N 118.921 0.05 1 785 80 80 ASN H H 9.215 0.05 1 786 80 80 ASN HA H 4.688 0.05 1 787 80 80 ASN HB2 H 2.906 0.05 2 788 80 80 ASN HB3 H 2.906 0.05 2 789 80 80 ASN HD21 H 7.441 0.05 2 790 80 80 ASN HD22 H 6.772 0.05 2 791 80 80 ASN C C 172.675 0.05 1 792 80 80 ASN CA C 51.651 0.05 1 793 80 80 ASN CB C 40.526 0.05 1 794 80 80 ASN N N 124.859 0.05 1 795 80 80 ASN ND2 N 112.654 0.05 1 796 81 81 PHE H H 9.028 0.05 1 797 81 81 PHE HA H 5.113 0.05 1 798 81 81 PHE HB2 H 2.799 0.05 2 799 81 81 PHE HB3 H 2.964 0.05 2 800 81 81 PHE C C 174.484 0.05 1 801 81 81 PHE CA C 56.318 0.05 1 802 81 81 PHE CB C 40.928 0.05 1 803 81 81 PHE N N 122.513 0.05 1 804 82 82 SER H H 7.777 0.05 1 805 82 82 SER HA H 5.713 0.05 1 806 82 82 SER HB2 H 3.712 0.05 2 807 82 82 SER HB3 H 3.712 0.05 2 808 82 82 SER C C 171.583 0.05 1 809 82 82 SER CA C 57.074 0.05 1 810 82 82 SER CB C 66.808 0.05 1 811 82 82 SER N N 121.564 0.05 1 812 83 83 ASN H H 9.080 0.05 1 813 83 83 ASN HA H 4.299 0.05 1 814 83 83 ASN HD21 H 6.757 0.05 2 815 83 83 ASN HD22 H 7.590 0.05 2 816 83 83 ASN C C 173.284 0.05 1 817 83 83 ASN CA C 54.092 0.05 1 818 83 83 ASN CB C 37.275 0.05 1 819 83 83 ASN N N 115.367 0.05 1 820 83 83 ASN ND2 N 114.539 0.05 1 821 84 84 GLU H H 8.384 0.05 1 822 84 84 GLU HA H 5.208 0.05 1 823 84 84 GLU HB2 H 1.733 0.05 2 824 84 84 GLU HB3 H 1.733 0.05 2 825 84 84 GLU HG2 H 1.972 0.05 2 826 84 84 GLU HG3 H 1.972 0.05 2 827 84 84 GLU C C 176.517 0.05 1 828 84 84 GLU CA C 56.569 0.05 1 829 84 84 GLU CB C 29.536 0.05 1 830 84 84 GLU CG C 36.790 0.05 1 831 84 84 GLU N N 119.304 0.05 1 832 85 85 LYS H H 9.063 0.05 1 833 85 85 LYS HA H 4.774 0.05 1 834 85 85 LYS HB2 H 1.647 0.05 2 835 85 85 LYS HB3 H 1.647 0.05 2 836 85 85 LYS HG2 H 1.050 0.05 2 837 85 85 LYS HG3 H 1.050 0.05 2 838 85 85 LYS HD2 H 1.355 0.05 2 839 85 85 LYS HD3 H 1.355 0.05 2 840 85 85 LYS C C 174.111 0.05 1 841 85 85 LYS CA C 54.907 0.05 1 842 85 85 LYS CB C 35.333 0.05 1 843 85 85 LYS CG C 23.218 0.05 1 844 85 85 LYS CD C 29.401 0.05 1 845 85 85 LYS CE C 42.213 0.05 1 846 85 85 LYS N N 125.455 0.05 1 847 86 86 THR H H 8.484 0.05 1 848 86 86 THR HA H 4.746 0.05 1 849 86 86 THR HB H 3.909 0.05 1 850 86 86 THR HG2 H 1.197 0.05 1 851 86 86 THR C C 173.699 0.05 1 852 86 86 THR CA C 62.908 0.05 1 853 86 86 THR CB C 69.567 0.05 1 854 86 86 THR CG2 C 22.102 0.05 1 855 86 86 THR N N 118.047 0.05 1 856 87 87 ILE H H 7.748 0.05 1 857 87 87 ILE HA H 4.697 0.05 1 858 87 87 ILE HB H 1.873 0.05 1 859 87 87 ILE HG12 H 0.916 0.05 2 860 87 87 ILE HG13 H 0.638 0.05 2 861 87 87 ILE HG2 H 0.752 0.05 1 862 87 87 ILE HD1 H 0.393 0.05 1 863 87 87 ILE C C 174.146 0.05 1 864 87 87 ILE CA C 59.412 0.05 1 865 87 87 ILE CB C 41.796 0.05 1 866 87 87 ILE CG1 C 25.614 0.05 1 867 87 87 ILE CG2 C 18.969 0.05 1 868 87 87 ILE CD1 C 13.916 0.05 1 869 87 87 ILE N N 117.815 0.05 1 870 88 88 SER H H 8.798 0.05 1 871 88 88 SER HA H 3.735 0.05 1 872 88 88 SER C C 173.601 0.05 1 873 88 88 SER CA C 59.309 0.05 1 874 88 88 SER CB C 64.045 0.05 1 875 88 88 SER N N 114.500 0.05 1 876 89 89 LYS H H 7.150 0.05 1 877 89 89 LYS HA H 4.219 0.05 1 878 89 89 LYS HB2 H 1.548 0.05 2 879 89 89 LYS HB3 H 1.548 0.05 2 880 89 89 LYS HG2 H 1.053 0.05 2 881 89 89 LYS HG3 H 1.053 0.05 2 882 89 89 LYS HD2 H 1.201 0.05 2 883 89 89 LYS HD3 H 1.201 0.05 2 884 89 89 LYS HE2 H 2.786 0.05 2 885 89 89 LYS HE3 H 2.786 0.05 2 886 89 89 LYS C C 173.597 0.05 1 887 89 89 LYS CA C 55.277 0.05 1 888 89 89 LYS CB C 35.078 0.05 1 889 89 89 LYS CG C 23.492 0.05 1 890 89 89 LYS CD C 29.323 0.05 1 891 89 89 LYS CE C 42.037 0.05 1 892 89 89 LYS N N 118.571 0.05 1 893 90 90 LEU H H 8.589 0.05 1 894 90 90 LEU HA H 4.108 0.05 1 895 90 90 LEU HB2 H 1.783 0.05 2 896 90 90 LEU HB3 H 1.464 0.05 2 897 90 90 LEU C C 177.879 0.05 1 898 90 90 LEU CA C 55.287 0.05 1 899 90 90 LEU CB C 42.179 0.05 1 900 90 90 LEU CG C 25.313 0.05 1 901 90 90 LEU CD1 C 22.563 0.05 2 902 90 90 LEU CD2 C 22.222 0.05 2 903 90 90 LEU N N 121.639 0.05 1 904 91 91 GLU H H 9.181 0.05 1 905 91 91 GLU HA H 3.952 0.05 1 906 91 91 GLU HB2 H 1.545 0.05 2 907 91 91 GLU HB3 H 1.545 0.05 2 908 91 91 GLU HG2 H 1.877 0.05 2 909 91 91 GLU HG3 H 2.178 0.05 2 910 91 91 GLU C C 173.485 0.05 1 911 91 91 GLU CA C 56.063 0.05 1 912 91 91 GLU CB C 29.878 0.05 1 913 91 91 GLU CG C 37.196 0.05 1 914 91 91 GLU N N 119.460 0.05 1 915 92 92 TYR H H 6.809 0.05 1 916 92 92 TYR HA H 4.713 0.05 1 917 92 92 TYR HB2 H 3.608 0.05 2 918 92 92 TYR HB3 H 2.356 0.05 2 919 92 92 TYR HD1 H 6.928 0.05 3 920 92 92 TYR HD2 H 6.928 0.05 3 921 92 92 TYR HE1 H 6.748 0.05 3 922 92 92 TYR HE2 H 6.748 0.05 3 923 92 92 TYR C C 174.387 0.05 1 924 92 92 TYR CA C 55.925 0.05 1 925 92 92 TYR CB C 42.748 0.05 1 926 92 92 TYR N N 113.805 0.05 1 927 93 93 SER H H 9.042 0.05 1 928 93 93 SER HA H 4.523 0.05 1 929 93 93 SER HB2 H 3.719 0.05 2 930 93 93 SER HB3 H 3.859 0.05 2 931 93 93 SER C C 172.728 0.05 1 932 93 93 SER CA C 58.394 0.05 1 933 93 93 SER CB C 64.272 0.05 1 934 93 93 SER N N 114.265 0.05 1 935 94 94 ASN H H 7.971 0.05 1 936 94 94 ASN HA H 4.846 0.05 1 937 94 94 ASN HB2 H 2.614 0.05 2 938 94 94 ASN HB3 H 2.743 0.05 2 939 94 94 ASN HD21 H 7.680 0.05 2 940 94 94 ASN HD22 H 6.589 0.05 2 941 94 94 ASN C C 173.849 0.05 1 942 94 94 ASN CA C 51.410 0.05 1 943 94 94 ASN CB C 40.690 0.05 1 944 94 94 ASN N N 118.511 0.05 1 945 94 94 ASN ND2 N 111.862 0.05 1 946 95 95 PHE H H 8.964 0.05 1 947 95 95 PHE HA H 5.823 0.05 1 948 95 95 PHE HB2 H 2.777 0.05 2 949 95 95 PHE HB3 H 2.986 0.05 2 950 95 95 PHE HD1 H 7.291 0.05 3 951 95 95 PHE HD2 H 7.291 0.05 3 952 95 95 PHE HE1 H 7.187 0.05 3 953 95 95 PHE HE2 H 7.187 0.05 3 954 95 95 PHE C C 174.516 0.05 1 955 95 95 PHE CA C 56.903 0.05 1 956 95 95 PHE CB C 40.635 0.05 1 957 95 95 PHE N N 125.173 0.05 1 958 96 96 SER H H 9.084 0.05 1 959 96 96 SER HA H 4.854 0.05 1 960 96 96 SER HB2 H 3.657 0.05 2 961 96 96 SER HB3 H 3.578 0.05 2 962 96 96 SER C C 171.587 0.05 1 963 96 96 SER CA C 57.394 0.05 1 964 96 96 SER CB C 66.811 0.05 1 965 96 96 SER N N 115.350 0.05 1 966 97 97 ILE H H 8.379 0.05 1 967 97 97 ILE HA H 4.247 0.05 1 968 97 97 ILE HB H 1.623 0.05 1 969 97 97 ILE HG12 H 1.421 0.05 2 970 97 97 ILE HG13 H 1.454 0.05 2 971 97 97 ILE HG2 H 0.530 0.05 1 972 97 97 ILE HD1 H 0.291 0.05 1 973 97 97 ILE C C 175.346 0.05 1 974 97 97 ILE CA C 61.404 0.05 1 975 97 97 ILE CB C 39.167 0.05 1 976 97 97 ILE CG1 C 27.766 0.05 1 977 97 97 ILE CG2 C 17.967 0.05 1 978 97 97 ILE CD1 C 13.784 0.05 1 979 97 97 ILE N N 121.596 0.05 1 980 98 98 ARG H H 8.814 0.05 1 981 98 98 ARG HA H 4.413 0.05 1 982 98 98 ARG HB2 H 1.680 0.05 2 983 98 98 ARG HB3 H 1.715 0.05 2 984 98 98 ARG HG2 H 1.362 0.05 2 985 98 98 ARG HG3 H 1.411 0.05 2 986 98 98 ARG HD2 H 2.533 0.05 2 987 98 98 ARG HD3 H 2.497 0.05 2 988 98 98 ARG C C 173.034 0.05 1 989 98 98 ARG CA C 54.822 0.05 1 990 98 98 ARG CB C 32.586 0.05 1 991 98 98 ARG CG C 27.210 0.05 1 992 98 98 ARG CD C 43.244 0.05 1 993 98 98 ARG N N 127.732 0.05 1 994 99 99 TYR H H 8.125 0.05 1 995 99 99 TYR HA H 4.314 0.05 1 996 99 99 TYR C C 180.367 0.05 1 997 99 99 TYR CA C 60.492 0.05 1 998 99 99 TYR CB C 40.475 0.05 1 999 99 99 TYR N N 125.736 0.05 1 stop_ save_