data_6613 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics of coxsackievirus B4 2A proteinase, an enzyme involved in the aetiology of heart disease ; _BMRB_accession_number 6613 _BMRB_flat_file_name bmr6613.str _Entry_type original _Submission_date 2005-04-28 _Accession_date 2005-05-12 _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 Baxter N. J. . 2 Roetzer A. . . 3 Liebig H. D. . 4 Sedelnikova S. E. . 5 Hounslow A. M. . 6 Skern T. . . 7 Waltho J. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 692 "13C chemical shifts" 573 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-10 original author . stop_ _Original_release_date 2006-04-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics of coxsackievirus B4 2A proteinase, an enzyme involved in the etiology of heart disease ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16415022 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baxter N. J. . 2 Roetzer A. . . 3 Liebig H. D. . 4 Sedelnikova S. E. . 5 Hounslow A. M. . 6 Skern T. . . 7 Waltho J. P. . stop_ _Journal_abbreviation 'J. Virol.' _Journal_volume 80 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1451 _Page_last 1462 _Year 2006 _Details . loop_ _Keyword 'beta barrel' 'coordinated zinc ion' stop_ save_ ################################## # Molecular system description # ################################## save_system_2A_proteinase _Saveframe_category molecular_system _Mol_system_name '2A proteinase' _Abbreviation_common '2A proteinase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '2A proteinase' $2A_proteinase 'ZINC (II) ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'other bound and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_2A_proteinase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '2A proteinase' _Abbreviation_common '2A proteinase' _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; MAHHHHHHERASLITTGPYG HQSGAVYVGNYKVVNRHLAT HVDWQNCVWEDYNRDLLVST TTAHGCDTIARCQCTTGVYF CASKSKHYPVSFEGPGLVEV QESEYYPKRYQSHVLLATGF SEPGDAGGILRCEHGVIGLV TMGGEGVVGFADVRDLLWLE DDAMEQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -15 MET 2 -14 ALA 3 -13 HIS 4 -12 HIS 5 -11 HIS 6 -10 HIS 7 -9 HIS 8 -8 HIS 9 -7 GLU 10 -6 ARG 11 -5 ALA 12 -4 SER 13 -3 LEU 14 -2 ILE 15 -1 THR 16 0 THR 17 1 GLY 18 2 PRO 19 3 TYR 20 4 GLY 21 5 HIS 22 6 GLN 23 7 SER 24 8 GLY 25 9 ALA 26 10 VAL 27 11 TYR 28 12 VAL 29 13 GLY 30 14 ASN 31 15 TYR 32 16 LYS 33 17 VAL 34 18 VAL 35 19 ASN 36 20 ARG 37 21 HIS 38 22 LEU 39 23 ALA 40 24 THR 41 25 HIS 42 26 VAL 43 27 ASP 44 28 TRP 45 29 GLN 46 30 ASN 47 31 CYS 48 32 VAL 49 33 TRP 50 34 GLU 51 35 ASP 52 36 TYR 53 37 ASN 54 38 ARG 55 39 ASP 56 40 LEU 57 41 LEU 58 42 VAL 59 43 SER 60 44 THR 61 45 THR 62 46 THR 63 47 ALA 64 48 HIS 65 49 GLY 66 50 CYS 67 51 ASP 68 52 THR 69 53 ILE 70 54 ALA 71 55 ARG 72 56 CYS 73 57 GLN 74 58 CYS 75 59 THR 76 60 THR 77 61 GLY 78 62 VAL 79 63 TYR 80 64 PHE 81 65 CYS 82 66 ALA 83 67 SER 84 68 LYS 85 69 SER 86 70 LYS 87 71 HIS 88 72 TYR 89 73 PRO 90 74 VAL 91 75 SER 92 76 PHE 93 77 GLU 94 78 GLY 95 79 PRO 96 80 GLY 97 81 LEU 98 82 VAL 99 83 GLU 100 84 VAL 101 85 GLN 102 86 GLU 103 87 SER 104 88 GLU 105 89 TYR 106 90 TYR 107 91 PRO 108 92 LYS 109 93 ARG 110 94 TYR 111 95 GLN 112 96 SER 113 97 HIS 114 98 VAL 115 99 LEU 116 100 LEU 117 101 ALA 118 102 THR 119 103 GLY 120 104 PHE 121 105 SER 122 106 GLU 123 107 PRO 124 108 GLY 125 109 ASP 126 110 ALA 127 111 GLY 128 112 GLY 129 113 ILE 130 114 LEU 131 115 ARG 132 116 CYS 133 117 GLU 134 118 HIS 135 119 GLY 136 120 VAL 137 121 ILE 138 122 GLY 139 123 LEU 140 124 VAL 141 125 THR 142 126 MET 143 127 GLY 144 128 GLY 145 129 GLU 146 130 GLY 147 131 VAL 148 132 VAL 149 133 GLY 150 134 PHE 151 135 ALA 152 136 ASP 153 137 VAL 154 138 ARG 155 139 ASP 156 140 LEU 157 141 LEU 158 142 TRP 159 143 LEU 160 144 GLU 161 145 ASP 162 146 ASP 163 147 ALA 164 148 MET 165 149 GLU 166 150 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 GenBank ABF19105 'polyprotein [Human coxsackievirus B4]' 95.18 2183 99.37 99.37 5.05e-91 SWISS-PROT P08292 'Genome polyprotein [Contains: Protein VP0 (VP4-VP2); Protein VP4 (Virion protein 4) (P1A); Protein VP2 (Virion protein 2) (P1B); Protein VP3 (Virion protein 3) (P1C); Protein VP1 (Virion protein 1) (P1D); Picornain 2A (Protein 2A) (P2A); Protein 2B (P2B); Protein 2C (P2C); Protein 3A (P3A); Protein 3B (P3B) (VPg); Picornain 3C (Protease 3C) (P3C); RNA-directed RNA polymerase 3D-POL (P3D-POL)]' 95.18 2183 99.37 99.37 6.27e-91 PDB 1Z8R '2a Cysteine Proteinase From Human Coxsackievirus B4 (Strain Jvb BENSCHOTEN NEW YORK 51)' 100.00 166 100.00 100.00 4.96e-94 EMBL CAA29172 'polyprotein CB4 [Human coxsackievirus B4]' 95.18 2183 99.37 99.37 6.27e-91 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $2A_proteinase 'Human enterovirus B' 138949 Viruses . Enterovirus 'Coxsackievirus B4' 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 $2A_proteinase 'recombinant technology' . . . . . 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 $2A_proteinase 0.25 mM [U-15N] 'potassium phosphate' 50 mM . DTT 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2A_proteinase 0.25 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM . DTT 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2A_proteinase 0.50 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM . DTT 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2A_proteinase 0.25 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM . DTT 10 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task processing 'data analysis' stop_ _Details 'Accelrys Inc, San Diego, CA' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'Brunger, et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_simultaneously_acquired_15N-_and_13C-edited_3D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'simultaneously acquired 15N- and 13C-edited 3D NOESY' _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name 'simultaneously acquired 15N- and 13C-edited 3D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 . pH temperature 303 . K 'ionic strength' 50 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel 1.0 $entry_citation $entry_citation TSP C 13 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel 0.251449530 $entry_citation $entry_citation TSP N 15 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '2A proteinase' _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 . 24 GLY C C 172.159 0.05 1 2 . 24 GLY CA C 46.209 0.05 1 3 . 24 GLY HA2 H 3.732 0.005 2 4 . 24 GLY HA3 H 3.794 0.005 2 5 . 25 ALA N N 119.167 0.05 1 6 . 25 ALA H H 7.632 0.005 1 7 . 25 ALA C C 174.294 0.05 1 8 . 25 ALA CA C 50.705 0.05 1 9 . 25 ALA HA H 4.707 0.005 1 10 . 25 ALA CB C 22.160 0.05 1 11 . 25 ALA HB H 0.987 0.005 1 12 . 26 VAL N N 117.251 0.05 1 13 . 26 VAL H H 8.485 0.005 1 14 . 26 VAL C C 174.192 0.05 1 15 . 26 VAL CA C 60.922 0.05 1 16 . 26 VAL HA H 4.273 0.005 1 17 . 26 VAL CB C 34.317 0.05 1 18 . 26 VAL HB H 1.848 0.005 1 19 . 26 VAL CG1 C 22.100 0.05 1 20 . 26 VAL HG1 H 0.811 0.005 1 21 . 26 VAL CG2 C 22.100 0.05 1 22 . 26 VAL HG2 H 0.811 0.005 1 23 . 27 TYR N N 127.387 0.05 1 24 . 27 TYR H H 9.499 0.005 1 25 . 27 TYR C C 173.959 0.05 1 26 . 27 TYR CA C 57.453 0.05 1 27 . 27 TYR HA H 5.188 0.005 1 28 . 27 TYR CB C 38.970 0.05 1 29 . 27 TYR HB2 H 2.956 0.005 2 30 . 27 TYR HB3 H 3.029 0.005 2 31 . 27 TYR CD1 C 133.676 0.05 1 32 . 27 TYR CD2 C 133.676 0.05 1 33 . 27 TYR HD1 H 7.090 0.005 1 34 . 27 TYR HD2 H 7.090 0.005 1 35 . 27 TYR CE1 C 118.645 0.05 1 36 . 27 TYR CE2 C 118.645 0.05 1 37 . 27 TYR HE1 H 7.028 0.005 1 38 . 27 TYR HE2 H 7.028 0.005 1 39 . 28 VAL N N 123.849 0.05 1 40 . 28 VAL H H 7.938 0.005 1 41 . 28 VAL C C 175.199 0.05 1 42 . 28 VAL CA C 58.711 0.05 1 43 . 28 VAL HA H 4.393 0.005 1 44 . 28 VAL CB C 33.914 0.05 1 45 . 28 VAL HB H 1.680 0.005 1 46 . 28 VAL CG1 C 20.503 0.05 1 47 . 28 VAL HG2 H 0.628 0.005 1 48 . 28 VAL CG2 C 21.319 0.05 1 49 . 28 VAL HG1 H 0.814 0.005 1 50 . 29 GLY N N 115.400 0.05 1 51 . 29 GLY H H 8.666 0.005 1 52 . 29 GLY C C 175.521 0.05 1 53 . 29 GLY CA C 47.079 0.05 1 54 . 29 GLY HA2 H 3.466 0.005 2 55 . 29 GLY HA3 H 4.087 0.005 2 56 . 30 ASN N N 127.082 0.05 1 57 . 30 ASN H H 8.729 0.005 1 58 . 30 ASN C C 173.750 0.05 1 59 . 30 ASN CA C 53.454 0.05 1 60 . 30 ASN HA H 4.965 0.005 1 61 . 30 ASN CB C 38.464 0.05 1 62 . 30 ASN HB2 H 2.173 0.005 2 63 . 30 ASN HB3 H 2.991 0.005 2 64 . 31 TYR N N 116.755 0.05 1 65 . 31 TYR H H 8.448 0.005 1 66 . 31 TYR C C 174.855 0.05 1 67 . 31 TYR CA C 57.279 0.05 1 68 . 31 TYR HA H 5.611 0.005 1 69 . 31 TYR CB C 42.362 0.05 1 70 . 31 TYR HB2 H 2.862 0.005 2 71 . 31 TYR HB3 H 2.992 0.005 2 72 . 31 TYR CD1 C 133.799 0.05 1 73 . 31 TYR CD2 C 133.799 0.05 1 74 . 31 TYR HD1 H 7.192 0.005 1 75 . 31 TYR HD2 H 7.192 0.005 1 76 . 31 TYR CE1 C 118.110 0.05 1 77 . 31 TYR CE2 C 118.110 0.05 1 78 . 31 TYR HE1 H 7.040 0.005 1 79 . 31 TYR HE2 H 7.040 0.005 1 80 . 32 LYS N N 124.823 0.05 1 81 . 32 LYS H H 9.312 0.005 1 82 . 32 LYS C C 174.413 0.05 1 83 . 32 LYS CA C 54.154 0.05 1 84 . 32 LYS HA H 4.960 0.005 1 85 . 32 LYS CB C 35.683 0.05 1 86 . 32 LYS HB2 H 1.268 0.005 2 87 . 32 LYS HB3 H 1.671 0.005 2 88 . 32 LYS CG C 25.334 0.05 1 89 . 32 LYS HG2 H 0.572 0.005 2 90 . 32 LYS HG3 H 0.639 0.005 2 91 . 32 LYS CD C 30.071 0.05 1 92 . 32 LYS HD2 H 1.478 0.005 2 93 . 32 LYS HD3 H 1.561 0.005 2 94 . 32 LYS CE C 41.773 0.05 1 95 . 32 LYS HE2 H 2.493 0.005 2 96 . 32 LYS HE3 H 2.692 0.005 2 97 . 33 VAL N N 127.358 0.05 1 98 . 33 VAL H H 9.263 0.005 1 99 . 33 VAL C C 174.089 0.05 1 100 . 33 VAL CA C 61.032 0.05 1 101 . 33 VAL HA H 4.725 0.005 1 102 . 33 VAL CB C 32.580 0.05 1 103 . 33 VAL HB H 1.908 0.005 1 104 . 33 VAL CG1 C 21.391 0.05 1 105 . 33 VAL HG1 H 0.713 0.005 1 106 . 33 VAL CG2 C 22.448 0.05 1 107 . 33 VAL HG2 H 0.786 0.005 1 108 . 34 VAL N N 122.573 0.05 1 109 . 34 VAL H H 9.021 0.005 1 110 . 34 VAL C C 172.144 0.05 1 111 . 34 VAL CA C 57.849 0.05 1 112 . 34 VAL HA H 4.773 0.005 1 113 . 34 VAL CB C 37.527 0.05 1 114 . 34 VAL HB H 1.819 0.005 1 115 . 34 VAL CG1 C 20.240 0.05 1 116 . 34 VAL HG1 H 0.725 0.005 1 117 . 34 VAL CG2 C 20.822 0.05 1 118 . 34 VAL HG2 H 0.923 0.005 1 119 . 35 ASN C C 177.198 0.05 1 120 . 35 ASN CA C 54.755 0.05 1 121 . 35 ASN HA H 5.011 0.005 1 122 . 35 ASN CB C 38.768 0.05 1 123 . 35 ASN HB2 H 1.883 0.005 2 124 . 35 ASN HB3 H 2.677 0.005 2 125 . 36 ARG N N 127.893 0.05 1 126 . 36 ARG H H 7.567 0.005 1 127 . 36 ARG C C 178.353 0.05 1 128 . 36 ARG CA C 58.497 0.05 1 129 . 36 ARG CB C 25.462 0.05 1 130 . 37 HIS N N 110.743 0.05 1 131 . 37 HIS H H 8.108 0.005 1 132 . 37 HIS C C 174.023 0.05 1 133 . 37 HIS CA C 58.358 0.05 1 134 . 37 HIS HA H 4.412 0.005 1 135 . 37 HIS CB C 27.335 0.05 1 136 . 37 HIS HB2 H 3.810 0.005 2 137 . 37 HIS HB3 H 3.886 0.005 2 138 . 38 LEU N N 117.511 0.05 1 139 . 38 LEU H H 6.790 0.005 1 140 . 38 LEU C C 176.769 0.05 1 141 . 38 LEU CA C 53.362 0.05 1 142 . 38 LEU HA H 4.347 0.005 1 143 . 38 LEU CB C 42.277 0.05 1 144 . 38 LEU HB2 H 1.357 0.005 2 145 . 38 LEU HB3 H 1.492 0.005 2 146 . 38 LEU CG C 25.187 0.05 1 147 . 38 LEU HG H 1.312 0.005 1 148 . 38 LEU CD1 C 25.187 0.05 1 149 . 38 LEU HD1 H 0.633 0.005 1 150 . 38 LEU CD2 C 25.187 0.05 1 151 . 38 LEU HD2 H 0.633 0.005 1 152 . 39 ALA N N 124.727 0.05 1 153 . 39 ALA H H 7.035 0.005 1 154 . 39 ALA C C 178.005 0.05 1 155 . 39 ALA CA C 52.711 0.05 1 156 . 39 ALA HA H 4.283 0.005 1 157 . 39 ALA CB C 20.057 0.05 1 158 . 39 ALA HB H 1.151 0.005 1 159 . 40 THR N N 115.280 0.05 1 160 . 40 THR H H 9.429 0.005 1 161 . 40 THR C C 175.691 0.05 1 162 . 40 THR CA C 60.707 0.05 1 163 . 40 THR HA H 4.707 0.005 1 164 . 40 THR CB C 72.148 0.05 1 165 . 40 THR HB H 4.826 0.005 1 166 . 40 THR CG2 C 21.699 0.05 1 167 . 40 THR HG2 H 1.403 0.005 1 168 . 41 HIS C C 178.240 0.05 1 169 . 41 HIS CA C 60.353 0.05 1 170 . 41 HIS HA H 4.609 0.005 1 171 . 41 HIS CB C 30.153 0.05 1 172 . 41 HIS HB2 H 3.229 0.005 2 173 . 41 HIS HB3 H 3.308 0.005 2 174 . 42 VAL N N 119.750 0.05 1 175 . 42 VAL H H 7.507 0.005 1 176 . 42 VAL C C 177.641 0.05 1 177 . 42 VAL CA C 65.811 0.05 1 178 . 42 VAL HA H 3.686 0.005 1 179 . 42 VAL CB C 32.005 0.05 1 180 . 42 VAL HB H 1.840 0.005 1 181 . 42 VAL CG1 C 21.159 0.05 1 182 . 42 VAL HG1 H 0.906 0.005 1 183 . 42 VAL CG2 C 22.225 0.05 1 184 . 42 VAL HG2 H 0.906 0.005 1 185 . 43 ASP N N 121.948 0.05 1 186 . 43 ASP H H 7.371 0.005 1 187 . 43 ASP C C 179.223 0.05 1 188 . 43 ASP CA C 57.479 0.05 1 189 . 43 ASP HA H 4.293 0.005 1 190 . 43 ASP CB C 40.352 0.05 1 191 . 43 ASP HB2 H 2.269 0.005 2 192 . 43 ASP HB3 H 2.905 0.005 2 193 . 44 TRP N N 117.223 0.05 1 194 . 44 TRP H H 8.131 0.005 1 195 . 44 TRP C C 180.018 0.05 1 196 . 44 TRP CA C 61.425 0.05 1 197 . 44 TRP HA H 4.153 0.005 1 198 . 44 TRP CB C 29.424 0.05 1 199 . 44 TRP HB2 H 3.182 0.005 2 200 . 44 TRP HB3 H 3.294 0.005 2 201 . 44 TRP CD1 C 127.026 0.05 1 202 . 44 TRP HD1 H 6.992 0.005 1 203 . 44 TRP NE1 N 128.492 0.05 1 204 . 44 TRP HE1 H 10.237 0.005 1 205 . 44 TRP CE3 C 120.613 0.05 1 206 . 44 TRP HE3 H 7.641 0.005 1 207 . 44 TRP CZ2 C 114.035 0.05 1 208 . 44 TRP HZ2 H 7.208 0.005 1 209 . 44 TRP CZ3 C 122.365 0.05 1 210 . 44 TRP HZ3 H 7.088 0.005 1 211 . 44 TRP CH2 C 123.667 0.05 1 212 . 44 TRP HH2 H 6.896 0.005 1 213 . 45 GLN N N 120.391 0.05 1 214 . 45 GLN H H 8.240 0.005 1 215 . 45 GLN C C 177.143 0.05 1 216 . 45 GLN CA C 58.700 0.05 1 217 . 45 GLN HA H 4.153 0.005 1 218 . 45 GLN CB C 28.790 0.05 1 219 . 45 GLN HB2 H 2.180 0.005 2 220 . 45 GLN HB3 H 2.300 0.005 2 221 . 45 GLN CG C 33.883 0.05 1 222 . 45 GLN HG2 H 2.412 0.005 2 223 . 45 GLN HG3 H 2.467 0.005 2 224 . 46 ASN N N 116.013 0.05 1 225 . 46 ASN H H 7.516 0.005 1 226 . 46 ASN C C 174.215 0.05 1 227 . 46 ASN CA C 52.303 0.05 1 228 . 46 ASN HA H 5.029 0.005 1 229 . 46 ASN CB C 39.479 0.05 1 230 . 46 ASN HB2 H 2.762 0.005 2 231 . 46 ASN HB3 H 3.584 0.005 2 232 . 47 CYS N N 121.365 0.05 1 233 . 47 CYS H H 7.227 0.005 1 234 . 47 CYS C C 175.853 0.05 1 235 . 47 CYS CA C 60.674 0.05 1 236 . 47 CYS HA H 4.314 0.005 1 237 . 47 CYS CB C 28.088 0.05 1 238 . 47 CYS HB2 H 3.073 0.005 2 239 . 47 CYS HB3 H 3.192 0.005 2 240 . 48 VAL N N 126.145 0.05 1 241 . 48 VAL H H 9.543 0.005 1 242 . 48 VAL C C 175.389 0.05 1 243 . 48 VAL CA C 62.142 0.05 1 244 . 48 VAL HA H 4.585 0.005 1 245 . 48 VAL CB C 33.964 0.05 1 246 . 48 VAL HB H 2.288 0.005 1 247 . 48 VAL CG1 C 20.748 0.05 1 248 . 48 VAL HG2 H 1.207 0.005 1 249 . 48 VAL CG2 C 22.030 0.05 1 250 . 48 VAL HG1 H 1.207 0.005 1 251 . 49 TRP N N 124.244 0.05 1 252 . 49 TRP H H 8.067 0.005 1 253 . 49 TRP C C 172.396 0.05 1 254 . 49 TRP CA C 58.105 0.05 1 255 . 49 TRP HA H 4.695 0.005 1 256 . 49 TRP CB C 32.232 0.05 1 257 . 49 TRP HB2 H 2.921 0.005 2 258 . 49 TRP HB3 H 3.444 0.005 2 259 . 49 TRP CD1 C 127.755 0.05 1 260 . 49 TRP HD1 H 7.315 0.005 1 261 . 49 TRP NE1 N 129.795 0.05 1 262 . 49 TRP HE1 H 10.156 0.005 1 263 . 49 TRP CE3 C 119.431 0.05 1 264 . 49 TRP HE3 H 7.342 0.005 1 265 . 49 TRP CZ2 C 114.895 0.05 1 266 . 49 TRP HZ2 H 7.542 0.005 1 267 . 49 TRP CZ3 C 121.160 0.05 1 268 . 49 TRP HZ3 H 6.702 0.005 1 269 . 49 TRP CH2 C 123.521 0.05 1 270 . 49 TRP HH2 H 6.780 0.005 1 271 . 50 GLU N N 122.413 0.05 1 272 . 50 GLU H H 7.576 0.005 1 273 . 50 GLU C C 172.873 0.05 1 274 . 50 GLU CA C 55.036 0.05 1 275 . 50 GLU HA H 4.145 0.005 1 276 . 50 GLU CB C 29.995 0.05 1 277 . 50 GLU HB2 H 1.869 0.005 2 278 . 50 GLU HB3 H 2.168 0.005 2 279 . 50 GLU CG C 33.031 0.05 1 280 . 50 GLU HG2 H 2.252 0.005 2 281 . 50 GLU HG3 H 2.361 0.005 2 282 . 51 ASP N N 115.431 0.05 1 283 . 51 ASP H H 7.871 0.005 1 284 . 51 ASP C C 177.030 0.05 1 285 . 51 ASP CA C 53.402 0.05 1 286 . 51 ASP HA H 4.589 0.005 1 287 . 51 ASP CB C 44.395 0.05 1 288 . 51 ASP HB2 H 1.779 0.005 2 289 . 51 ASP HB3 H 2.252 0.005 2 290 . 52 TYR N N 131.153 0.05 1 291 . 52 TYR H H 9.600 0.005 1 292 . 52 TYR C C 177.509 0.05 1 293 . 52 TYR CA C 61.748 0.05 1 294 . 52 TYR HA H 4.009 0.005 1 295 . 52 TYR CB C 40.776 0.05 1 296 . 52 TYR HB2 H 2.968 0.005 2 297 . 52 TYR HB3 H 3.268 0.005 2 298 . 52 TYR CD1 C 133.799 0.05 1 299 . 52 TYR CD2 C 133.799 0.05 1 300 . 52 TYR HD1 H 7.174 0.005 1 301 . 52 TYR HD2 H 7.174 0.005 1 302 . 52 TYR CE1 C 118.684 0.05 1 303 . 52 TYR CE2 C 118.684 0.05 1 304 . 52 TYR HE1 H 6.880 0.005 1 305 . 52 TYR HE2 H 6.880 0.005 1 306 . 53 ASN N N 116.832 0.05 1 307 . 53 ASN H H 8.780 0.005 1 308 . 53 ASN C C 174.970 0.05 1 309 . 53 ASN CA C 55.778 0.05 1 310 . 53 ASN HA H 4.437 0.005 1 311 . 53 ASN CB C 38.259 0.05 1 312 . 53 ASN HB2 H 2.917 0.005 2 313 . 53 ASN HB3 H 3.193 0.005 2 314 . 54 ARG N N 113.826 0.05 1 315 . 54 ARG H H 7.494 0.005 1 316 . 54 ARG C C 176.213 0.05 1 317 . 54 ARG CA C 55.419 0.05 1 318 . 54 ARG HA H 4.682 0.005 1 319 . 54 ARG CB C 33.639 0.05 1 320 . 55 ASP N N 112.399 0.05 1 321 . 55 ASP H H 7.589 0.005 1 322 . 55 ASP C C 175.292 0.05 1 323 . 55 ASP CA C 56.420 0.05 1 324 . 55 ASP HA H 4.197 0.005 1 325 . 55 ASP CB C 41.106 0.05 1 326 . 55 ASP HB2 H 3.576 0.005 2 327 . 55 ASP HB3 H 3.630 0.005 2 328 . 56 LEU N N 115.768 0.05 1 329 . 56 LEU H H 7.172 0.005 1 330 . 56 LEU C C 174.697 0.05 1 331 . 56 LEU CA C 53.776 0.05 1 332 . 56 LEU HA H 5.215 0.005 1 333 . 56 LEU CB C 50.556 0.05 1 334 . 56 LEU HB2 H 1.332 0.005 2 335 . 56 LEU HB3 H 1.689 0.005 2 336 . 56 LEU CG C 27.730 0.05 1 337 . 56 LEU HG H 0.974 0.005 1 338 . 56 LEU CD1 C 23.207 0.05 1 339 . 56 LEU HD2 H 0.730 0.005 1 340 . 56 LEU CD2 C 25.855 0.05 1 341 . 56 LEU HD1 H 1.764 0.005 1 342 . 57 LEU N N 123.935 0.05 1 343 . 57 LEU H H 8.584 0.005 1 344 . 57 LEU C C 172.708 0.05 1 345 . 57 LEU CA C 56.248 0.05 1 346 . 57 LEU HA H 4.488 0.005 1 347 . 57 LEU CB C 45.726 0.05 1 348 . 57 LEU HB2 H 0.940 0.005 2 349 . 57 LEU HB3 H 1.100 0.005 2 350 . 57 LEU CG C 25.656 0.05 1 351 . 57 LEU HG H 0.239 0.005 1 352 . 57 LEU CD1 C 25.656 0.05 1 353 . 57 LEU HD1 H -0.719 0.005 1 354 . 57 LEU CD2 C 27.098 0.05 1 355 . 57 LEU HD2 H 1.462 0.005 1 356 . 58 VAL N N 124.589 0.05 1 357 . 58 VAL H H 9.544 0.005 1 358 . 58 VAL C C 175.004 0.05 1 359 . 58 VAL CA C 60.613 0.05 1 360 . 58 VAL HA H 5.517 0.005 1 361 . 58 VAL CB C 34.855 0.05 1 362 . 58 VAL HB H 2.383 0.005 1 363 . 58 VAL CG1 C 22.252 0.05 1 364 . 58 VAL HG1 H 0.944 0.005 1 365 . 58 VAL CG2 C 22.252 0.05 1 366 . 58 VAL HG2 H 1.105 0.005 1 367 . 59 SER N N 124.165 0.05 1 368 . 59 SER H H 9.552 0.005 1 369 . 59 SER C C 174.641 0.05 1 370 . 59 SER CA C 55.932 0.05 1 371 . 59 SER HA H 5.554 0.005 1 372 . 59 SER CB C 67.048 0.05 1 373 . 59 SER HB2 H 3.764 0.005 2 374 . 59 SER HB3 H 3.818 0.005 2 375 . 60 THR N N 112.603 0.05 1 376 . 60 THR H H 8.204 0.005 1 377 . 60 THR C C 174.677 0.05 1 378 . 60 THR CA C 61.947 0.05 1 379 . 60 THR HA H 5.150 0.005 1 380 . 60 THR CB C 70.393 0.05 1 381 . 60 THR HB H 4.381 0.005 1 382 . 60 THR CG2 C 23.042 0.05 1 383 . 60 THR HG2 H 1.397 0.005 1 384 . 61 THR N N 114.156 0.05 1 385 . 61 THR H H 8.219 0.005 1 386 . 61 THR C C 174.152 0.05 1 387 . 61 THR CA C 59.846 0.05 1 388 . 61 THR HA H 4.827 0.005 1 389 . 61 THR CB C 70.348 0.05 1 390 . 61 THR HB H 4.308 0.005 1 391 . 61 THR CG2 C 21.547 0.05 1 392 . 61 THR HG2 H 1.132 0.005 1 393 . 62 THR C C 174.566 0.05 1 394 . 62 THR CA C 61.806 0.05 1 395 . 62 THR HA H 4.340 0.005 1 396 . 62 THR CB C 68.898 0.05 1 397 . 62 THR HB H 4.429 0.005 1 398 . 62 THR CG2 C 21.918 0.05 1 399 . 62 THR HG2 H 1.194 0.005 1 400 . 63 ALA N N 125.541 0.05 1 401 . 63 ALA H H 7.923 0.005 1 402 . 63 ALA C C 175.793 0.05 1 403 . 63 ALA CA C 51.415 0.05 1 404 . 63 ALA HA H 4.393 0.005 1 405 . 63 ALA CB C 20.392 0.05 1 406 . 63 ALA HB H 1.204 0.005 1 407 . 64 HIS C C 176.058 0.05 1 408 . 64 HIS CA C 56.362 0.05 1 409 . 64 HIS HA H 4.416 0.005 1 410 . 64 HIS CB C 30.082 0.05 1 411 . 64 HIS HB2 H 3.003 0.005 1 412 . 64 HIS HB3 H 3.003 0.005 1 413 . 65 GLY N N 114.147 0.05 1 414 . 65 GLY H H 8.863 0.005 1 415 . 65 GLY C C 174.585 0.05 1 416 . 65 GLY CA C 45.420 0.05 1 417 . 65 GLY HA2 H 3.662 0.005 2 418 . 65 GLY HA3 H 4.238 0.005 2 419 . 66 CYS C C 174.977 0.05 1 420 . 66 CYS CA C 57.910 0.05 1 421 . 66 CYS HA H 4.828 0.005 1 422 . 66 CYS CB C 29.070 0.05 1 423 . 66 CYS HB2 H 3.001 0.005 2 424 . 66 CYS HB3 H 3.086 0.005 2 425 . 67 ASP N N 122.687 0.05 1 426 . 67 ASP H H 8.843 0.005 1 427 . 67 ASP C C 174.293 0.05 1 428 . 67 ASP CA C 55.480 0.05 1 429 . 67 ASP HA H 4.976 0.005 1 430 . 67 ASP CB C 43.132 0.05 1 431 . 67 ASP HB2 H 2.391 0.005 2 432 . 67 ASP HB3 H 2.565 0.005 2 433 . 68 THR N N 111.802 0.05 1 434 . 68 THR H H 7.868 0.005 1 435 . 68 THR C C 173.012 0.05 1 436 . 68 THR CA C 59.844 0.05 1 437 . 68 THR HA H 4.687 0.005 1 438 . 68 THR CB C 71.549 0.05 1 439 . 68 THR HB H 4.189 0.005 1 440 . 68 THR CG2 C 21.389 0.05 1 441 . 68 THR HG2 H 1.234 0.005 1 442 . 69 ILE N N 125.523 0.05 1 443 . 69 ILE H H 8.863 0.005 1 444 . 69 ILE C C 175.732 0.05 1 445 . 69 ILE CA C 59.459 0.05 1 446 . 69 ILE HA H 4.048 0.005 1 447 . 69 ILE CB C 37.035 0.05 1 448 . 69 ILE HB H 1.773 0.005 1 449 . 69 ILE CG1 C 27.250 0.05 1 450 . 69 ILE HG12 H 1.203 0.005 2 451 . 69 ILE HG13 H 1.225 0.005 2 452 . 69 ILE CG2 C 18.793 0.05 1 453 . 69 ILE HG2 H 0.799 0.005 1 454 . 69 ILE CD1 C 9.968 0.05 1 455 . 69 ILE HD1 H 0.424 0.005 1 456 . 70 ALA N N 131.088 0.05 1 457 . 70 ALA H H 8.663 0.005 1 458 . 70 ALA C C 177.228 0.05 1 459 . 70 ALA CA C 53.693 0.05 1 460 . 70 ALA HA H 3.804 0.005 1 461 . 70 ALA CB C 20.626 0.05 1 462 . 70 ALA HB H 1.345 0.005 1 463 . 71 ARG C C 175.483 0.05 1 464 . 71 ARG CA C 54.029 0.05 1 465 . 71 ARG CB C 28.592 0.05 1 466 . 72 CYS N N 119.009 0.05 1 467 . 72 CYS H H 7.521 0.005 1 468 . 72 CYS C C 174.215 0.05 1 469 . 72 CYS CA C 56.607 0.05 1 470 . 72 CYS HA H 4.636 0.005 1 471 . 72 CYS CB C 32.011 0.05 1 472 . 72 CYS HB2 H 2.007 0.005 2 473 . 72 CYS HB3 H 2.669 0.005 2 474 . 73 GLN N N 114.141 0.05 1 475 . 73 GLN H H 8.125 0.005 1 476 . 73 GLN C C 176.792 0.05 1 477 . 73 GLN CA C 54.061 0.05 1 478 . 73 GLN HA H 4.668 0.005 1 479 . 73 GLN CB C 28.968 0.05 1 480 . 73 GLN HB2 H 1.768 0.005 2 481 . 73 GLN HB3 H 2.402 0.005 2 482 . 73 GLN CG C 34.086 0.05 1 483 . 73 GLN HG2 H 2.293 0.005 1 484 . 73 GLN HG3 H 2.293 0.005 1 485 . 74 CYS N N 122.403 0.05 1 486 . 74 CYS H H 8.852 0.005 1 487 . 74 CYS C C 177.305 0.05 1 488 . 74 CYS CA C 64.457 0.05 1 489 . 74 CYS HA H 4.148 0.005 1 490 . 74 CYS CB C 29.956 0.05 1 491 . 74 CYS HB2 H 2.971 0.005 2 492 . 74 CYS HB3 H 3.454 0.005 2 493 . 75 THR N N 110.530 0.05 1 494 . 75 THR H H 8.442 0.005 1 495 . 75 THR C C 171.921 0.05 1 496 . 75 THR CA C 60.682 0.05 1 497 . 75 THR HA H 3.773 0.005 1 498 . 75 THR CB C 68.684 0.05 1 499 . 75 THR HB H 4.412 0.005 1 500 . 75 THR CG2 C 21.637 0.05 1 501 . 75 THR HG2 H 1.153 0.005 1 502 . 76 THR N N 111.562 0.05 1 503 . 76 THR H H 7.030 0.005 1 504 . 76 THR C C 173.246 0.05 1 505 . 76 THR CA C 58.925 0.05 1 506 . 76 THR HA H 5.133 0.005 1 507 . 76 THR CB C 72.419 0.05 1 508 . 76 THR HB H 4.240 0.005 1 509 . 76 THR CG2 C 21.780 0.05 1 510 . 76 THR HG2 H 1.134 0.005 1 511 . 77 GLY N N 105.204 0.05 1 512 . 77 GLY H H 8.331 0.005 1 513 . 77 GLY C C 171.908 0.05 1 514 . 77 GLY CA C 45.401 0.05 1 515 . 77 GLY HA2 H 3.703 0.005 2 516 . 77 GLY HA3 H 4.455 0.005 2 517 . 78 VAL N N 121.693 0.05 1 518 . 78 VAL H H 9.399 0.005 1 519 . 78 VAL C C 175.481 0.05 1 520 . 78 VAL CA C 61.077 0.05 1 521 . 78 VAL HA H 5.204 0.005 1 522 . 78 VAL CB C 33.670 0.05 1 523 . 78 VAL HB H 1.819 0.005 1 524 . 78 VAL CG1 C 21.794 0.05 1 525 . 78 VAL HG1 H 0.776 0.005 1 526 . 78 VAL CG2 C 21.794 0.05 1 527 . 78 VAL HG2 H 0.859 0.005 1 528 . 79 TYR CA C 57.538 0.05 1 529 . 79 TYR HA H 5.287 0.005 1 530 . 79 TYR CB C 33.245 0.05 1 531 . 79 TYR HB2 H 3.176 0.005 2 532 . 79 TYR HB3 H 3.573 0.005 2 533 . 79 TYR CD1 C 133.415 0.05 1 534 . 79 TYR CD2 C 133.415 0.05 1 535 . 79 TYR HD1 H 7.096 0.005 1 536 . 79 TYR HD2 H 7.096 0.005 1 537 . 79 TYR CE1 C 117.922 0.05 1 538 . 79 TYR CE2 C 117.922 0.05 1 539 . 79 TYR HE1 H 6.725 0.005 1 540 . 79 TYR HE2 H 6.725 0.005 1 541 . 83 SER C C 177.150 0.05 1 542 . 83 SER CA C 54.783 0.05 1 543 . 83 SER HA H 4.555 0.005 1 544 . 83 SER CB C 63.267 0.05 1 545 . 84 LYS N N 119.664 0.05 1 546 . 84 LYS H H 6.976 0.005 1 547 . 84 LYS C C 175.340 0.05 1 548 . 84 LYS CA C 54.609 0.05 1 549 . 84 LYS HA H 4.394 0.005 1 550 . 84 LYS CB C 34.161 0.05 1 551 . 84 LYS HB2 H 1.472 0.005 2 552 . 84 LYS HB3 H 1.943 0.005 2 553 . 84 LYS CG C 24.558 0.05 1 554 . 84 LYS HG2 H 1.348 0.005 2 555 . 84 LYS HG3 H 1.410 0.005 2 556 . 84 LYS CD C 28.638 0.05 1 557 . 84 LYS HD2 H 1.376 0.005 2 558 . 84 LYS HD3 H 1.486 0.005 2 559 . 84 LYS CE C 41.838 0.05 1 560 . 84 LYS HE2 H 2.164 0.005 2 561 . 84 LYS HE3 H 2.325 0.005 2 562 . 85 SER N N 116.466 0.05 1 563 . 85 SER H H 7.951 0.005 1 564 . 85 SER C C 173.574 0.05 1 565 . 85 SER CA C 58.630 0.05 1 566 . 85 SER HA H 3.729 0.005 1 567 . 85 SER CB C 62.173 0.05 1 568 . 85 SER HB2 H 3.918 0.005 2 569 . 85 SER HB3 H 4.222 0.005 2 570 . 86 LYS N N 116.718 0.05 1 571 . 86 LYS H H 6.955 0.005 1 572 . 86 LYS C C 173.583 0.05 1 573 . 86 LYS CA C 54.662 0.05 1 574 . 86 LYS HA H 4.591 0.005 1 575 . 86 LYS CB C 37.275 0.05 1 576 . 86 LYS HB2 H 1.235 0.005 1 577 . 86 LYS HB3 H 1.235 0.005 1 578 . 86 LYS CG C 24.528 0.05 1 579 . 86 LYS HG2 H 1.078 0.005 2 580 . 86 LYS HG3 H 1.151 0.005 2 581 . 86 LYS CD C 29.129 0.05 1 582 . 86 LYS HD2 H 1.574 0.005 1 583 . 86 LYS HD3 H 1.574 0.005 1 584 . 86 LYS CE C 42.346 0.05 1 585 . 86 LYS HE2 H 2.888 0.005 1 586 . 86 LYS HE3 H 2.888 0.005 1 587 . 87 HIS N N 120.196 0.05 1 588 . 87 HIS H H 8.210 0.005 1 589 . 87 HIS C C 175.279 0.05 1 590 . 87 HIS CA C 56.394 0.05 1 591 . 87 HIS HA H 5.150 0.005 1 592 . 87 HIS CB C 31.640 0.05 1 593 . 87 HIS HB2 H 2.688 0.005 2 594 . 87 HIS HB3 H 2.763 0.005 2 595 . 88 TYR N N 119.515 0.05 1 596 . 88 TYR H H 8.763 0.005 1 597 . 88 TYR CA C 55.608 0.05 1 598 . 88 TYR HA H 5.162 0.005 1 599 . 88 TYR CB C 41.979 0.05 1 600 . 88 TYR HB2 H 2.581 0.005 2 601 . 88 TYR HB3 H 3.163 0.005 2 602 . 88 TYR CD1 C 133.345 0.05 1 603 . 88 TYR CD2 C 133.345 0.05 1 604 . 88 TYR HD1 H 6.956 0.005 1 605 . 88 TYR HD2 H 6.956 0.005 1 606 . 88 TYR CE1 C 118.041 0.05 1 607 . 88 TYR CE2 C 118.041 0.05 1 608 . 88 TYR HE1 H 6.636 0.005 1 609 . 88 TYR HE2 H 6.636 0.005 1 610 . 89 PRO C C 177.334 0.05 1 611 . 89 PRO CA C 61.632 0.05 1 612 . 89 PRO HA H 4.720 0.005 1 613 . 89 PRO CB C 31.812 0.05 1 614 . 89 PRO HB2 H 2.098 0.005 2 615 . 89 PRO HB3 H 2.331 0.005 2 616 . 89 PRO CG C 27.257 0.05 1 617 . 89 PRO HG2 H 2.162 0.005 2 618 . 89 PRO HG3 H 2.367 0.005 2 619 . 89 PRO CD C 51.320 0.05 1 620 . 89 PRO HD2 H 3.996 0.005 2 621 . 89 PRO HD3 H 4.099 0.005 2 622 . 90 VAL N N 116.307 0.05 1 623 . 90 VAL H H 9.048 0.005 1 624 . 90 VAL C C 174.632 0.05 1 625 . 90 VAL CA C 59.743 0.05 1 626 . 90 VAL HA H 5.043 0.005 1 627 . 90 VAL CB C 36.599 0.05 1 628 . 90 VAL HB H 2.168 0.005 1 629 . 90 VAL CG1 C 20.238 0.05 1 630 . 90 VAL HG2 H 0.807 0.005 1 631 . 90 VAL CG2 C 23.891 0.05 1 632 . 90 VAL HG1 H 1.117 0.005 1 633 . 91 SER N N 117.731 0.05 1 634 . 91 SER H H 8.170 0.005 1 635 . 91 SER C C 173.775 0.05 1 636 . 91 SER CA C 56.966 0.05 1 637 . 91 SER HA H 5.178 0.005 1 638 . 91 SER CB C 64.427 0.05 1 639 . 91 SER HB2 H 3.797 0.005 2 640 . 91 SER HB3 H 3.851 0.005 2 641 . 92 PHE N N 119.447 0.05 1 642 . 92 PHE H H 7.891 0.005 1 643 . 92 PHE C C 174.398 0.05 1 644 . 92 PHE CA C 54.358 0.05 1 645 . 92 PHE HA H 5.771 0.005 1 646 . 92 PHE CB C 42.590 0.05 1 647 . 92 PHE HB2 H 2.442 0.005 2 648 . 92 PHE HB3 H 2.821 0.005 2 649 . 92 PHE CD1 C 131.667 0.05 1 650 . 92 PHE CD2 C 131.667 0.05 1 651 . 92 PHE HD1 H 6.528 0.005 1 652 . 92 PHE HD2 H 6.528 0.005 1 653 . 92 PHE CE1 C 132.028 0.05 1 654 . 92 PHE CE2 C 132.028 0.05 1 655 . 92 PHE HE1 H 6.634 0.005 1 656 . 92 PHE HE2 H 6.634 0.005 1 657 . 93 GLU N N 118.590 0.05 1 658 . 93 GLU H H 8.718 0.005 1 659 . 93 GLU C C 175.531 0.05 1 660 . 93 GLU CA C 54.534 0.05 1 661 . 93 GLU HA H 4.922 0.005 1 662 . 93 GLU CB C 33.745 0.05 1 663 . 93 GLU HB2 H 1.958 0.005 2 664 . 93 GLU HB3 H 2.142 0.005 2 665 . 93 GLU CG C 36.562 0.05 1 666 . 93 GLU HG2 H 2.307 0.005 1 667 . 93 GLU HG3 H 2.307 0.005 1 668 . 94 GLY N N 110.323 0.05 1 669 . 94 GLY H H 8.733 0.005 1 670 . 94 GLY C C 171.696 0.05 1 671 . 94 GLY CA C 43.605 0.05 1 672 . 94 GLY HA2 H 3.544 0.005 2 673 . 94 GLY HA3 H 5.013 0.005 2 674 . 95 PRO C C 176.286 0.05 1 675 . 95 PRO CA C 61.665 0.05 1 676 . 95 PRO HA H 4.561 0.005 1 677 . 95 PRO CB C 34.532 0.05 1 678 . 95 PRO HB2 H 1.795 0.005 2 679 . 95 PRO HB3 H 2.206 0.005 2 680 . 95 PRO CG C 24.912 0.05 1 681 . 95 PRO HG2 H 1.880 0.005 2 682 . 95 PRO HG3 H 2.029 0.005 2 683 . 95 PRO CD C 50.871 0.05 1 684 . 95 PRO HD2 H 3.234 0.005 2 685 . 95 PRO HD3 H 3.705 0.005 2 686 . 96 GLY N N 110.362 0.05 1 687 . 96 GLY H H 8.822 0.005 1 688 . 96 GLY C C 171.022 0.05 1 689 . 96 GLY CA C 45.313 0.05 1 690 . 96 GLY HA2 H 3.896 0.005 2 691 . 96 GLY HA3 H 4.432 0.005 2 692 . 97 LEU N N 119.672 0.05 1 693 . 97 LEU H H 8.084 0.005 1 694 . 97 LEU C C 178.083 0.05 1 695 . 97 LEU CA C 54.401 0.05 1 696 . 97 LEU HA H 5.171 0.005 1 697 . 97 LEU CB C 43.958 0.05 1 698 . 97 LEU HB2 H 1.461 0.005 2 699 . 97 LEU HB3 H 1.543 0.005 2 700 . 97 LEU CG C 27.563 0.05 1 701 . 97 LEU HG H 1.511 0.005 1 702 . 97 LEU CD1 C 24.920 0.05 1 703 . 97 LEU HD2 H 0.701 0.005 1 704 . 97 LEU CD2 C 24.920 0.05 1 705 . 97 LEU HD1 H 0.764 0.005 1 706 . 98 VAL N N 123.914 0.05 1 707 . 98 VAL H H 8.881 0.005 1 708 . 98 VAL C C 173.681 0.05 1 709 . 98 VAL CA C 60.693 0.05 1 710 . 98 VAL HA H 4.444 0.005 1 711 . 98 VAL CB C 36.612 0.05 1 712 . 98 VAL HB H 1.724 0.005 1 713 . 98 VAL CG1 C 21.747 0.05 1 714 . 98 VAL HG1 H 0.815 0.005 1 715 . 98 VAL CG2 C 21.747 0.05 1 716 . 98 VAL HG2 H 0.815 0.005 1 717 . 99 GLU N N 128.366 0.05 1 718 . 99 GLU H H 8.664 0.005 1 719 . 99 GLU C C 174.668 0.05 1 720 . 99 GLU CA C 56.471 0.05 1 721 . 99 GLU HA H 3.978 0.005 1 722 . 99 GLU CB C 30.009 0.05 1 723 . 99 GLU HB2 H 1.294 0.005 2 724 . 99 GLU HB3 H 1.788 0.005 2 725 . 99 GLU CG C 37.167 0.05 1 726 . 99 GLU HG2 H 1.332 0.005 2 727 . 99 GLU HG3 H 1.561 0.005 2 728 . 100 VAL N N 129.552 0.05 1 729 . 100 VAL H H 8.994 0.005 1 730 . 100 VAL C C 175.370 0.05 1 731 . 100 VAL CA C 61.345 0.05 1 732 . 100 VAL HA H 4.148 0.005 1 733 . 100 VAL CB C 33.736 0.05 1 734 . 100 VAL HB H 1.904 0.005 1 735 . 100 VAL CG1 C 22.247 0.05 1 736 . 100 VAL HG2 H 0.812 0.005 1 737 . 100 VAL CG2 C 22.247 0.05 1 738 . 100 VAL HG1 H 1.016 0.005 1 739 . 101 GLN N N 122.889 0.05 1 740 . 101 GLN H H 8.357 0.005 1 741 . 101 GLN C C 175.648 0.05 1 742 . 101 GLN CA C 55.733 0.05 1 743 . 101 GLN HA H 4.062 0.005 1 744 . 101 GLN CB C 28.969 0.05 1 745 . 101 GLN HB2 H 1.977 0.005 2 746 . 101 GLN HB3 H 2.244 0.005 2 747 . 101 GLN CG C 33.694 0.05 1 748 . 101 GLN HG2 H 2.474 0.005 2 749 . 101 GLN HG3 H 2.545 0.005 2 750 . 102 GLU N N 122.002 0.05 1 751 . 102 GLU H H 8.825 0.005 1 752 . 102 GLU C C 174.938 0.05 1 753 . 102 GLU CA C 57.581 0.05 1 754 . 102 GLU HA H 4.133 0.005 1 755 . 102 GLU CB C 30.594 0.05 1 756 . 102 GLU HB2 H 1.896 0.005 2 757 . 102 GLU HB3 H 2.098 0.005 2 758 . 102 GLU CG C 34.411 0.05 1 759 . 102 GLU HG2 H 2.259 0.005 1 760 . 102 GLU HG3 H 2.259 0.005 1 761 . 103 SER N N 120.672 0.05 1 762 . 103 SER H H 9.074 0.005 1 763 . 103 SER C C 174.124 0.05 1 764 . 103 SER CA C 56.624 0.05 1 765 . 103 SER HA H 4.858 0.005 1 766 . 103 SER CB C 67.403 0.05 1 767 . 103 SER HB2 H 4.316 0.005 1 768 . 103 SER HB3 H 4.316 0.005 1 769 . 104 GLU N N 117.448 0.05 1 770 . 104 GLU H H 8.950 0.005 1 771 . 104 GLU C C 176.500 0.05 1 772 . 104 GLU CA C 58.294 0.05 1 773 . 104 GLU HA H 4.014 0.005 1 774 . 104 GLU CB C 29.135 0.05 1 775 . 104 GLU HB2 H 1.567 0.005 2 776 . 104 GLU HB3 H 1.656 0.005 2 777 . 104 GLU CG C 35.875 0.05 1 778 . 104 GLU HG2 H 1.764 0.005 1 779 . 104 GLU HG3 H 1.764 0.005 1 780 . 105 TYR N N 115.079 0.05 1 781 . 105 TYR H H 7.637 0.005 1 782 . 105 TYR C C 175.105 0.05 1 783 . 105 TYR CA C 58.338 0.05 1 784 . 105 TYR HA H 4.291 0.005 1 785 . 105 TYR CB C 40.168 0.05 1 786 . 105 TYR HB2 H 2.252 0.005 2 787 . 105 TYR HB3 H 2.550 0.005 2 788 . 105 TYR CD1 C 133.110 0.05 1 789 . 105 TYR CD2 C 133.110 0.05 1 790 . 105 TYR HD1 H 6.954 0.005 1 791 . 105 TYR HD2 H 6.954 0.005 1 792 . 105 TYR CE1 C 118.370 0.05 1 793 . 105 TYR CE2 C 118.370 0.05 1 794 . 105 TYR HE1 H 6.842 0.005 1 795 . 105 TYR HE2 H 6.842 0.005 1 796 . 106 TYR N N 116.760 0.05 1 797 . 106 TYR H H 7.311 0.005 1 798 . 106 TYR C C 172.296 0.05 1 799 . 106 TYR CA C 55.122 0.05 1 800 . 106 TYR HA H 5.124 0.005 1 801 . 106 TYR CB C 41.752 0.05 1 802 . 106 TYR HB2 H 2.685 0.005 2 803 . 106 TYR HB3 H 2.949 0.005 2 804 . 106 TYR CD1 C 133.519 0.05 1 805 . 106 TYR CD2 C 133.519 0.05 1 806 . 106 TYR HD1 H 7.019 0.005 1 807 . 106 TYR HD2 H 7.019 0.005 1 808 . 106 TYR CE1 C 118.115 0.05 1 809 . 106 TYR CE2 C 118.115 0.05 1 810 . 106 TYR HE1 H 6.685 0.005 1 811 . 106 TYR HE2 H 6.685 0.005 1 812 . 107 PRO C C 176.082 0.05 1 813 . 107 PRO CA C 61.816 0.05 1 814 . 107 PRO HA H 4.716 0.005 1 815 . 107 PRO CB C 32.449 0.05 1 816 . 107 PRO HB2 H 2.095 0.005 2 817 . 107 PRO HB3 H 2.371 0.005 2 818 . 107 PRO CG C 26.959 0.05 1 819 . 107 PRO HG2 H 1.888 0.005 2 820 . 107 PRO HG3 H 2.170 0.005 2 821 . 107 PRO CD C 50.569 0.05 1 822 . 107 PRO HD2 H 3.880 0.005 2 823 . 107 PRO HD3 H 3.939 0.005 2 824 . 108 LYS N N 121.421 0.05 1 825 . 108 LYS H H 8.582 0.005 1 826 . 108 LYS C C 176.917 0.05 1 827 . 108 LYS CA C 57.516 0.05 1 828 . 108 LYS HA H 4.466 0.005 1 829 . 108 LYS CB C 32.266 0.05 1 830 . 108 LYS HB2 H 1.718 0.005 2 831 . 108 LYS HB3 H 1.830 0.005 2 832 . 108 LYS CG C 24.670 0.05 1 833 . 108 LYS HG2 H 1.152 0.005 2 834 . 108 LYS HG3 H 1.429 0.005 2 835 . 108 LYS CD C 29.646 0.05 1 836 . 108 LYS HD2 H 1.644 0.005 1 837 . 108 LYS HD3 H 1.644 0.005 1 838 . 108 LYS CE C 42.095 0.05 1 839 . 108 LYS HE2 H 2.839 0.005 1 840 . 108 LYS HE3 H 2.839 0.005 1 841 . 109 ARG N N 123.760 0.05 1 842 . 109 ARG H H 8.377 0.005 1 843 . 109 ARG C C 173.662 0.05 1 844 . 109 ARG CA C 54.805 0.05 1 845 . 109 ARG HA H 4.729 0.005 1 846 . 109 ARG CB C 31.785 0.05 1 847 . 109 ARG HB2 H 1.809 0.005 2 848 . 109 ARG HB3 H 1.873 0.005 2 849 . 109 ARG CG C 29.643 0.05 1 850 . 109 ARG HG2 H 1.571 0.005 1 851 . 109 ARG HG3 H 1.571 0.005 1 852 . 109 ARG CD C 42.087 0.05 1 853 . 109 ARG HD2 H 2.854 0.005 1 854 . 109 ARG HD3 H 2.854 0.005 1 855 . 110 TYR N N 117.172 0.05 1 856 . 110 TYR H H 8.595 0.005 1 857 . 110 TYR C C 175.552 0.05 1 858 . 110 TYR CA C 58.029 0.05 1 859 . 110 TYR HA H 4.976 0.005 1 860 . 110 TYR CB C 38.627 0.05 1 861 . 110 TYR HB2 H 2.538 0.005 2 862 . 110 TYR HB3 H 2.862 0.005 2 863 . 110 TYR CD1 C 132.711 0.05 1 864 . 110 TYR CD2 C 132.711 0.05 1 865 . 110 TYR HD1 H 6.929 0.005 1 866 . 110 TYR HD2 H 6.929 0.005 1 867 . 110 TYR CE1 C 118.616 0.05 1 868 . 110 TYR CE2 C 118.616 0.05 1 869 . 110 TYR HE1 H 6.803 0.005 1 870 . 110 TYR HE2 H 6.803 0.005 1 871 . 111 GLN N N 127.737 0.05 1 872 . 111 GLN H H 9.163 0.005 1 873 . 111 GLN C C 174.119 0.05 1 874 . 111 GLN CA C 54.995 0.05 1 875 . 111 GLN HA H 4.635 0.005 1 876 . 111 GLN CB C 31.702 0.05 1 877 . 112 SER N N 119.655 0.05 1 878 . 112 SER H H 8.802 0.005 1 879 . 112 SER C C 173.404 0.05 1 880 . 112 SER CA C 57.463 0.05 1 881 . 112 SER HA H 4.841 0.005 1 882 . 112 SER CB C 65.674 0.05 1 883 . 112 SER HB2 H 3.664 0.005 2 884 . 112 SER HB3 H 4.073 0.005 2 885 . 113 HIS N N 117.162 0.05 1 886 . 113 HIS H H 8.664 0.005 1 887 . 113 HIS C C 173.569 0.05 1 888 . 113 HIS CA C 58.824 0.05 1 889 . 113 HIS HA H 3.675 0.005 1 890 . 113 HIS CB C 27.994 0.05 1 891 . 113 HIS HB2 H 3.380 0.005 2 892 . 113 HIS HB3 H 3.402 0.005 2 893 . 114 VAL N N 117.863 0.05 1 894 . 114 VAL H H 8.825 0.005 1 895 . 114 VAL C C 177.232 0.05 1 896 . 114 VAL CA C 61.720 0.05 1 897 . 114 VAL HA H 4.886 0.005 1 898 . 114 VAL CB C 33.556 0.05 1 899 . 114 VAL HB H 1.968 0.005 1 900 . 114 VAL CG1 C 22.342 0.05 1 901 . 114 VAL HG1 H 0.671 0.005 1 902 . 114 VAL CG2 C 23.541 0.05 1 903 . 114 VAL HG2 H 0.755 0.005 1 904 . 115 LEU N N 127.777 0.05 1 905 . 115 LEU H H 9.748 0.005 1 906 . 115 LEU C C 175.657 0.05 1 907 . 115 LEU CA C 52.172 0.05 1 908 . 115 LEU HA H 5.267 0.005 1 909 . 115 LEU CB C 42.464 0.05 1 910 . 115 LEU HB2 H 1.577 0.005 2 911 . 115 LEU HB3 H 1.622 0.005 2 912 . 115 LEU CG C 27.049 0.05 1 913 . 115 LEU HG H 1.559 0.005 1 914 . 115 LEU CD1 C 23.802 0.05 1 915 . 115 LEU HD2 H 0.855 0.005 1 916 . 115 LEU CD2 C 24.957 0.05 1 917 . 115 LEU HD1 H 0.909 0.005 1 918 . 116 LEU N N 124.739 0.05 1 919 . 116 LEU H H 8.857 0.005 1 920 . 116 LEU C C 176.164 0.05 1 921 . 116 LEU CA C 54.207 0.05 1 922 . 116 LEU HA H 5.182 0.005 1 923 . 116 LEU CB C 46.597 0.05 1 924 . 116 LEU HB2 H 1.522 0.005 2 925 . 116 LEU HB3 H 1.570 0.005 2 926 . 116 LEU CG C 26.752 0.05 1 927 . 116 LEU HG H 1.534 0.005 1 928 . 116 LEU CD1 C 24.567 0.05 1 929 . 116 LEU HD2 H 0.712 0.005 1 930 . 116 LEU CD2 C 25.281 0.05 1 931 . 116 LEU HD1 H 0.768 0.005 1 932 . 117 ALA N N 126.831 0.05 1 933 . 117 ALA H H 9.087 0.005 1 934 . 117 ALA C C 176.012 0.05 1 935 . 117 ALA CA C 50.742 0.05 1 936 . 117 ALA HA H 5.166 0.005 1 937 . 117 ALA CB C 24.740 0.05 1 938 . 117 ALA HB H 1.525 0.005 1 939 . 118 THR N N 116.208 0.05 1 940 . 118 THR H H 8.821 0.005 1 941 . 118 THR C C 174.701 0.05 1 942 . 118 THR CA C 62.413 0.05 1 943 . 118 THR HA H 4.773 0.005 1 944 . 118 THR CB C 69.870 0.05 1 945 . 118 THR HB H 4.160 0.005 1 946 . 118 THR CG2 C 21.733 0.05 1 947 . 118 THR HG2 H 1.259 0.005 1 948 . 119 GLY N N 112.774 0.05 1 949 . 119 GLY H H 7.856 0.005 1 950 . 119 GLY C C 175.702 0.05 1 951 . 119 GLY CA C 45.390 0.05 1 952 . 119 GLY HA2 H 4.176 0.005 2 953 . 119 GLY HA3 H 4.313 0.005 2 954 . 120 PHE N N 105.586 0.05 1 955 . 120 PHE H H 7.986 0.005 1 956 . 120 PHE C C 172.569 0.05 1 957 . 120 PHE CA C 58.377 0.05 1 958 . 120 PHE HA H 4.288 0.005 1 959 . 120 PHE CB C 40.471 0.05 1 960 . 120 PHE HB2 H 2.252 0.005 2 961 . 120 PHE HB3 H 2.549 0.005 2 962 . 120 PHE CD1 C 133.051 0.05 1 963 . 120 PHE CD2 C 133.051 0.05 1 964 . 120 PHE HD1 H 7.002 0.005 1 965 . 120 PHE HD2 H 7.002 0.005 1 966 . 120 PHE CE1 C 133.051 0.05 1 967 . 120 PHE CE2 C 133.051 0.05 1 968 . 120 PHE HE1 H 7.083 0.005 1 969 . 120 PHE HE2 H 7.083 0.005 1 970 . 121 SER N N 129.872 0.05 1 971 . 121 SER H H 7.950 0.005 1 972 . 121 SER C C 173.441 0.05 1 973 . 121 SER CA C 56.680 0.05 1 974 . 121 SER HA H 4.361 0.005 1 975 . 121 SER CB C 59.480 0.05 1 976 . 121 SER HB2 H 2.660 0.005 2 977 . 121 SER HB3 H 2.728 0.005 2 978 . 122 GLU N N 133.743 0.05 1 979 . 122 GLU H H 8.664 0.005 1 980 . 122 GLU C C 178.280 0.05 1 981 . 122 GLU CA C 55.732 0.05 1 982 . 125 ASP CA C 53.728 0.05 1 983 . 125 ASP HA H 4.174 0.005 1 984 . 125 ASP CB C 40.461 0.05 1 985 . 125 ASP HB2 H 2.718 0.005 2 986 . 125 ASP HB3 H 2.824 0.005 2 987 . 127 GLY C C 177.629 0.05 1 988 . 127 GLY CA C 44.018 0.05 1 989 . 127 GLY HA2 H 3.698 0.005 1 990 . 127 GLY HA3 H 3.698 0.005 1 991 . 128 GLY N N 110.888 0.05 1 992 . 128 GLY H H 8.475 0.005 1 993 . 128 GLY C C 171.418 0.05 1 994 . 128 GLY CA C 45.220 0.05 1 995 . 128 GLY HA2 H 3.890 0.005 2 996 . 128 GLY HA3 H 3.971 0.005 2 997 . 129 ILE N N 119.588 0.05 1 998 . 129 ILE H H 8.003 0.005 1 999 . 129 ILE CA C 61.025 0.05 1 1000 . 129 ILE HA H 3.762 0.005 1 1001 . 129 ILE CB C 38.723 0.05 1 1002 . 129 ILE HB H 1.862 0.005 1 1003 . 129 ILE CG1 C 27.409 0.05 1 1004 . 129 ILE HG12 H 1.169 0.005 2 1005 . 129 ILE HG13 H 1.465 0.005 2 1006 . 129 ILE CG2 C 17.545 0.05 1 1007 . 129 ILE HG2 H 0.923 0.005 1 1008 . 129 ILE CD1 C 13.252 0.05 1 1009 . 129 ILE HD1 H 0.823 0.005 1 1010 . 130 LEU C C 174.849 0.05 1 1011 . 130 LEU CA C 53.321 0.05 1 1012 . 130 LEU HA H 4.921 0.005 1 1013 . 130 LEU CB C 43.476 0.05 1 1014 . 130 LEU HB2 H 0.699 0.005 2 1015 . 130 LEU HB3 H 1.025 0.005 2 1016 . 130 LEU CG C 26.784 0.05 1 1017 . 130 LEU HG H 0.795 0.005 1 1018 . 130 LEU CD1 C 22.404 0.05 1 1019 . 130 LEU HD1 H 0.204 0.005 1 1020 . 130 LEU CD2 C 24.593 0.05 1 1021 . 130 LEU HD2 H -0.998 0.005 1 1022 . 131 ARG N N 126.020 0.05 1 1023 . 131 ARG H H 8.969 0.005 1 1024 . 131 ARG C C 174.034 0.05 1 1025 . 131 ARG CA C 55.033 0.05 1 1026 . 131 ARG HA H 4.658 0.005 1 1027 . 131 ARG CB C 31.668 0.05 1 1028 . 131 ARG HB2 H 1.833 0.005 2 1029 . 131 ARG HB3 H 1.911 0.005 2 1030 . 131 ARG CG C 24.789 0.05 1 1031 . 131 ARG HG2 H 1.021 0.005 2 1032 . 131 ARG HG3 H 1.739 0.005 2 1033 . 131 ARG CD C 43.511 0.05 1 1034 . 131 ARG HD2 H 2.873 0.005 2 1035 . 131 ARG HD3 H 2.932 0.005 2 1036 . 132 CYS N N 118.327 0.05 1 1037 . 132 CYS H H 8.288 0.005 1 1038 . 132 CYS C C 177.451 0.05 1 1039 . 132 CYS CA C 57.288 0.05 1 1040 . 132 CYS HA H 4.831 0.005 1 1041 . 132 CYS CB C 33.177 0.05 1 1042 . 132 CYS HB2 H 3.053 0.005 2 1043 . 132 CYS HB3 H 3.172 0.005 2 1044 . 133 GLU N N 116.696 0.05 1 1045 . 133 GLU H H 8.823 0.005 1 1046 . 133 GLU C C 176.639 0.05 1 1047 . 133 GLU CA C 58.192 0.05 1 1048 . 133 GLU HA H 4.003 0.005 1 1049 . 133 GLU CB C 29.349 0.05 1 1050 . 133 GLU HB2 H 1.574 0.005 2 1051 . 133 GLU HB3 H 1.658 0.005 2 1052 . 133 GLU CG C 35.601 0.05 1 1053 . 133 GLU HG2 H 1.724 0.005 2 1054 . 133 GLU HG3 H 1.799 0.005 2 1055 . 134 HIS N N 122.204 0.05 1 1056 . 134 HIS H H 10.269 0.005 1 1057 . 134 HIS C C 175.151 0.05 1 1058 . 134 HIS CA C 58.405 0.05 1 1059 . 134 HIS HA H 4.555 0.005 1 1060 . 134 HIS CB C 29.483 0.05 1 1061 . 134 HIS HB2 H 3.348 0.005 2 1062 . 134 HIS HB3 H 3.545 0.005 2 1063 . 135 GLY N N 108.338 0.05 1 1064 . 135 GLY H H 7.669 0.005 1 1065 . 135 GLY C C 171.077 0.05 1 1066 . 135 GLY CA C 44.538 0.05 1 1067 . 135 GLY HA2 H 3.861 0.005 2 1068 . 135 GLY HA3 H 4.308 0.005 2 1069 . 136 VAL N N 118.550 0.05 1 1070 . 136 VAL H H 9.060 0.005 1 1071 . 136 VAL C C 175.061 0.05 1 1072 . 136 VAL CA C 64.272 0.05 1 1073 . 136 VAL HA H 3.875 0.005 1 1074 . 136 VAL CB C 32.916 0.05 1 1075 . 136 VAL HB H 1.869 0.005 1 1076 . 136 VAL CG1 C 21.712 0.05 1 1077 . 136 VAL HG1 H 0.821 0.005 1 1078 . 136 VAL CG2 C 22.458 0.05 1 1079 . 136 VAL HG2 H 1.037 0.005 1 1080 . 137 ILE N N 125.930 0.05 1 1081 . 137 ILE H H 8.883 0.005 1 1082 . 137 ILE C C 175.164 0.05 1 1083 . 137 ILE CA C 62.727 0.05 1 1084 . 137 ILE HA H 3.971 0.005 1 1085 . 137 ILE CB C 40.130 0.05 1 1086 . 137 ILE HB H 0.806 0.005 1 1087 . 137 ILE CG1 C 29.743 0.05 1 1088 . 137 ILE HG12 H 0.685 0.005 2 1089 . 137 ILE HG13 H 1.816 0.005 2 1090 . 137 ILE CG2 C 18.375 0.05 1 1091 . 137 ILE HG2 H 0.153 0.005 1 1092 . 137 ILE CD1 C 14.653 0.05 1 1093 . 137 ILE HD1 H 0.797 0.005 1 1094 . 138 GLY N N 120.015 0.05 1 1095 . 138 GLY H H 7.252 0.005 1 1096 . 138 GLY C C 170.837 0.05 1 1097 . 138 GLY CA C 46.849 0.05 1 1098 . 138 GLY HA2 H 3.840 0.005 2 1099 . 138 GLY HA3 H 4.596 0.005 2 1100 . 139 LEU N N 117.747 0.05 1 1101 . 139 LEU H H 7.592 0.005 1 1102 . 139 LEU C C 177.866 0.05 1 1103 . 139 LEU CA C 53.186 0.05 1 1104 . 139 LEU HA H 5.570 0.005 1 1105 . 139 LEU CB C 46.603 0.05 1 1106 . 139 LEU HB2 H 1.412 0.005 1 1107 . 139 LEU HB3 H 1.412 0.005 1 1108 . 139 LEU CG C 27.884 0.05 1 1109 . 139 LEU HG H 1.373 0.005 1 1110 . 139 LEU CD1 C 25.405 0.05 1 1111 . 139 LEU HD1 H 0.660 0.005 1 1112 . 139 LEU CD2 C 25.405 0.05 1 1113 . 139 LEU HD2 H 0.785 0.005 1 1114 . 140 VAL N N 124.573 0.05 1 1115 . 140 VAL H H 10.079 0.005 1 1116 . 140 VAL C C 176.578 0.05 1 1117 . 140 VAL CA C 65.374 0.05 1 1118 . 140 VAL HA H 6.000 0.005 1 1119 . 141 THR N N 120.982 0.05 1 1120 . 141 THR H H 9.101 0.005 1 1121 . 141 THR C C 170.736 0.05 1 1122 . 141 THR CA C 60.934 0.05 1 1123 . 141 THR HA H 4.815 0.005 1 1124 . 141 THR CB C 70.778 0.05 1 1125 . 141 THR HB H 4.005 0.005 1 1126 . 141 THR CG2 C 19.944 0.05 1 1127 . 141 THR HG2 H 0.952 0.005 1 1128 . 142 MET N N 117.687 0.05 1 1129 . 142 MET H H 7.749 0.005 1 1130 . 142 MET C C 174.273 0.05 1 1131 . 142 MET CA C 54.225 0.05 1 1132 . 142 MET HA H 4.782 0.005 1 1133 . 142 MET CB C 33.513 0.05 1 1134 . 142 MET HB2 H 2.106 0.005 2 1135 . 142 MET HB3 H 2.195 0.005 2 1136 . 142 MET CG C 32.839 0.05 1 1137 . 142 MET CE C 17.307 0.05 1 1138 . 142 MET HE H 1.816 0.005 1 1139 . 143 GLY N N 107.681 0.05 1 1140 . 143 GLY H H 8.175 0.005 1 1141 . 143 GLY C C 172.215 0.05 1 1142 . 143 GLY CA C 45.654 0.05 1 1143 . 143 GLY HA2 H 4.043 0.005 2 1144 . 143 GLY HA3 H 4.181 0.005 2 1145 . 144 GLY N N 108.975 0.05 1 1146 . 144 GLY H H 8.150 0.005 1 1147 . 144 GLY C C 173.835 0.05 1 1148 . 144 GLY CA C 44.599 0.05 1 1149 . 144 GLY HA2 H 4.050 0.005 2 1150 . 144 GLY HA3 H 4.232 0.005 2 1151 . 145 GLU N N 121.653 0.05 1 1152 . 145 GLU H H 8.949 0.005 1 1153 . 145 GLU C C 176.621 0.05 1 1154 . 145 GLU CA C 57.434 0.05 1 1155 . 145 GLU HA H 4.177 0.005 1 1156 . 145 GLU CB C 28.080 0.05 1 1157 . 145 GLU HB2 H 1.986 0.005 2 1158 . 145 GLU HB3 H 2.086 0.005 2 1159 . 145 GLU CG C 36.381 0.05 1 1160 . 145 GLU HG2 H 2.251 0.005 1 1161 . 145 GLU HG3 H 2.251 0.005 1 1162 . 146 GLY N N 112.370 0.05 1 1163 . 146 GLY H H 8.622 0.005 1 1164 . 146 GLY C C 174.475 0.05 1 1165 . 146 GLY CA C 46.008 0.05 1 1166 . 146 GLY HA2 H 3.717 0.005 2 1167 . 146 GLY HA3 H 4.143 0.005 2 1168 . 147 VAL N N 117.024 0.05 1 1169 . 147 VAL H H 7.376 0.005 1 1170 . 147 VAL C C 173.698 0.05 1 1171 . 147 VAL CA C 60.050 0.05 1 1172 . 147 VAL HA H 5.009 0.005 1 1173 . 147 VAL CB C 35.702 0.05 1 1174 . 147 VAL HB H 1.848 0.005 1 1175 . 147 VAL CG1 C 20.020 0.05 1 1176 . 147 VAL HG1 H 0.722 0.005 1 1177 . 147 VAL CG2 C 21.614 0.05 1 1178 . 147 VAL HG2 H 0.778 0.005 1 1179 . 148 VAL N N 123.028 0.05 1 1180 . 148 VAL H H 8.732 0.005 1 1181 . 148 VAL C C 171.655 0.05 1 1182 . 148 VAL CA C 59.898 0.05 1 1183 . 148 VAL HA H 4.272 0.005 1 1184 . 148 VAL CB C 34.752 0.05 1 1185 . 148 VAL HB H 1.372 0.005 1 1186 . 148 VAL CG1 C 18.962 0.05 1 1187 . 148 VAL HG1 H 0.316 0.005 1 1188 . 148 VAL CG2 C 21.673 0.05 1 1189 . 148 VAL HG2 H 0.196 0.005 1 1190 . 149 GLY N N 111.741 0.05 1 1191 . 149 GLY H H 7.974 0.005 1 1192 . 149 GLY C C 172.984 0.05 1 1193 . 149 GLY CA C 43.142 0.05 1 1194 . 149 GLY HA2 H 2.976 0.005 2 1195 . 149 GLY HA3 H 5.518 0.005 2 1196 . 150 PHE N N 121.542 0.05 1 1197 . 150 PHE H H 9.717 0.005 1 1198 . 150 PHE C C 174.257 0.05 1 1199 . 150 PHE CA C 55.072 0.05 1 1200 . 150 PHE HA H 5.075 0.005 1 1201 . 150 PHE CB C 41.543 0.05 1 1202 . 150 PHE HB2 H 2.274 0.005 2 1203 . 150 PHE HB3 H 2.516 0.005 2 1204 . 150 PHE CD1 C 132.234 0.05 1 1205 . 150 PHE CD2 C 132.234 0.05 1 1206 . 150 PHE HD1 H 6.587 0.005 1 1207 . 150 PHE HD2 H 6.587 0.005 1 1208 . 150 PHE CE1 C 132.214 0.05 1 1209 . 150 PHE CE2 C 132.214 0.05 1 1210 . 150 PHE HE1 H 6.684 0.005 1 1211 . 150 PHE HE2 H 6.684 0.005 1 1212 . 151 ALA N N 128.285 0.05 1 1213 . 151 ALA H H 9.793 0.005 1 1214 . 151 ALA C C 175.917 0.05 1 1215 . 151 ALA CA C 51.430 0.05 1 1216 . 151 ALA HA H 4.930 0.005 1 1217 . 151 ALA CB C 18.775 0.05 1 1218 . 151 ALA HB H 1.463 0.005 1 1219 . 152 ASP N N 125.980 0.05 1 1220 . 152 ASP H H 8.163 0.005 1 1221 . 152 ASP C C 178.147 0.05 1 1222 . 152 ASP CA C 54.956 0.05 1 1223 . 152 ASP HA H 4.684 0.005 1 1224 . 152 ASP CB C 42.430 0.05 1 1225 . 152 ASP HB2 H 2.345 0.005 2 1226 . 152 ASP HB3 H 2.858 0.005 2 1227 . 153 VAL N N 117.557 0.05 1 1228 . 153 VAL H H 8.751 0.005 1 1229 . 153 VAL C C 177.091 0.05 1 1230 . 153 VAL CA C 60.139 0.05 1 1231 . 153 VAL HA H 4.535 0.005 1 1232 . 153 VAL CB C 32.472 0.05 1 1233 . 153 VAL HB H 2.341 0.005 1 1234 . 153 VAL CG1 C 19.384 0.05 1 1235 . 153 VAL HG2 H 0.466 0.005 1 1236 . 153 VAL CG2 C 21.834 0.05 1 1237 . 153 VAL HG1 H 0.799 0.005 1 1238 . 154 ARG N N 120.261 0.05 1 1239 . 154 ARG H H 8.734 0.005 1 1240 . 154 ARG C C 176.240 0.05 1 1241 . 154 ARG CA C 59.583 0.05 1 1242 . 154 ARG HA H 3.865 0.005 1 1243 . 154 ARG CB C 30.642 0.05 1 1244 . 154 ARG HB2 H 2.044 0.005 2 1245 . 154 ARG HB3 H 2.142 0.005 2 1246 . 154 ARG CG C 26.930 0.05 1 1247 . 154 ARG HG2 H 2.155 0.005 2 1248 . 154 ARG HG3 H 2.323 0.005 2 1249 . 154 ARG CD C 44.498 0.05 1 1250 . 154 ARG HD2 H 3.253 0.005 2 1251 . 154 ARG HD3 H 3.301 0.005 2 1252 . 155 ASP N N 112.097 0.05 1 1253 . 155 ASP H H 9.047 0.005 1 1254 . 155 ASP C C 177.404 0.05 1 1255 . 155 ASP CA C 53.401 0.05 1 1256 . 155 ASP HA H 4.534 0.005 1 1257 . 155 ASP CB C 39.534 0.05 1 1258 . 155 ASP HB2 H 2.583 0.005 2 1259 . 155 ASP HB3 H 2.764 0.005 2 1260 . 156 LEU N N 124.576 0.05 1 1261 . 156 LEU H H 7.637 0.005 1 1262 . 156 LEU C C 176.889 0.05 1 1263 . 156 LEU CA C 53.061 0.05 1 1264 . 156 LEU HA H 4.003 0.005 1 1265 . 156 LEU CB C 37.777 0.05 1 1266 . 156 LEU HB2 H 1.540 0.005 2 1267 . 156 LEU HB3 H 1.569 0.005 2 1268 . 156 LEU CG C 25.662 0.05 1 1269 . 156 LEU HG H 1.202 0.005 1 1270 . 156 LEU CD1 C 22.516 0.05 1 1271 . 156 LEU HD2 H 0.138 0.005 1 1272 . 156 LEU CD2 C 25.840 0.05 1 1273 . 156 LEU HD1 H 0.439 0.005 1 1274 . 157 LEU N N 120.449 0.05 1 1275 . 157 LEU H H 7.629 0.005 1 1276 . 157 LEU C C 177.682 0.05 1 1277 . 157 LEU CA C 57.234 0.05 1 1278 . 157 LEU HA H 3.708 0.005 1 1279 . 157 LEU CB C 41.010 0.05 1 1280 . 157 LEU HB2 H 1.489 0.005 2 1281 . 157 LEU HB3 H 1.707 0.005 2 1282 . 157 LEU CG C 26.973 0.05 1 1283 . 157 LEU HG H 1.560 0.005 1 1284 . 157 LEU CD1 C 22.177 0.05 1 1285 . 157 LEU HD2 H 0.700 0.005 1 1286 . 157 LEU CD2 C 25.381 0.05 1 1287 . 157 LEU HD1 H 0.922 0.005 1 1288 . 158 TRP N N 115.728 0.05 1 1289 . 158 TRP H H 7.160 0.005 1 1290 . 158 TRP C C 176.915 0.05 1 1291 . 158 TRP CA C 55.736 0.05 1 1292 . 158 TRP HA H 4.440 0.005 1 1293 . 158 TRP CB C 27.291 0.05 1 1294 . 158 TRP HB2 H 3.011 0.005 2 1295 . 158 TRP HB3 H 3.502 0.005 2 1296 . 158 TRP CD1 C 127.732 0.05 1 1297 . 158 TRP HD1 H 7.307 0.005 1 1298 . 158 TRP NE1 N 129.714 0.05 1 1299 . 158 TRP HE1 H 9.402 0.005 1 1300 . 158 TRP CE3 C 121.000 0.05 1 1301 . 158 TRP HE3 H 7.035 0.005 1 1302 . 158 TRP CZ2 C 113.294 0.05 1 1303 . 158 TRP HZ2 H 5.993 0.005 1 1304 . 158 TRP CZ3 C 121.938 0.05 1 1305 . 158 TRP HZ3 H 6.183 0.005 1 1306 . 158 TRP CH2 C 123.580 0.05 1 1307 . 158 TRP HH2 H 6.489 0.005 1 1308 . 159 LEU N N 121.113 0.05 1 1309 . 159 LEU H H 6.619 0.005 1 1310 . 159 LEU C C 176.633 0.05 1 1311 . 159 LEU CA C 56.498 0.05 1 1312 . 159 LEU HA H 3.653 0.005 1 1313 . 159 LEU CB C 41.945 0.05 1 1314 . 159 LEU HB2 H 1.040 0.005 2 1315 . 159 LEU HB3 H 1.218 0.005 2 1316 . 159 LEU CG C 26.696 0.05 1 1317 . 159 LEU HG H 0.244 0.005 1 1318 . 159 LEU CD1 C 23.246 0.05 1 1319 . 159 LEU HD2 H -0.431 0.005 1 1320 . 159 LEU CD2 C 26.528 0.05 1 1321 . 159 LEU HD1 H 0.232 0.005 1 1322 . 160 GLU N N 113.986 0.05 1 1323 . 160 GLU H H 7.204 0.005 1 1324 . 160 GLU C C 176.363 0.05 1 1325 . 160 GLU CA C 55.693 0.05 1 1326 . 160 GLU HA H 4.384 0.005 1 1327 . 160 GLU CB C 31.725 0.05 1 1328 . 160 GLU HB2 H 1.713 0.005 2 1329 . 160 GLU HB3 H 2.157 0.005 2 1330 . 160 GLU CG C 37.293 0.05 1 1331 . 160 GLU HG2 H 2.011 0.005 2 1332 . 160 GLU HG3 H 2.079 0.005 2 1333 . 161 ASP N N 120.598 0.05 1 1334 . 161 ASP H H 7.981 0.005 1 1335 . 161 ASP C C 176.321 0.05 1 1336 . 161 ASP CA C 54.831 0.05 1 1337 . 161 ASP HA H 4.682 0.005 1 1338 . 161 ASP CB C 41.345 0.05 1 1339 . 161 ASP HB2 H 2.676 0.005 2 1340 . 161 ASP HB3 H 2.795 0.005 2 1341 . 162 ASP N N 121.736 0.05 1 1342 . 162 ASP H H 8.428 0.005 1 1343 . 162 ASP C C 176.289 0.05 1 1344 . 162 ASP CA C 54.553 0.05 1 1345 . 162 ASP HA H 4.658 0.005 1 1346 . 162 ASP CB C 41.233 0.05 1 1347 . 162 ASP HB2 H 2.752 0.005 1 1348 . 162 ASP HB3 H 2.752 0.005 1 1349 . 163 ALA N N 124.020 0.05 1 1350 . 163 ALA H H 8.246 0.005 1 1351 . 163 ALA C C 177.828 0.05 1 1352 . 163 ALA CA C 52.646 0.05 1 1353 . 163 ALA HA H 4.362 0.005 1 1354 . 163 ALA CB C 19.301 0.05 1 1355 . 163 ALA HB H 1.433 0.005 1 1356 . 164 MET N N 119.347 0.05 1 1357 . 164 MET H H 8.268 0.005 1 1358 . 164 MET C C 176.225 0.05 1 1359 . 164 MET CA C 55.594 0.05 1 1360 . 164 MET HA H 4.456 0.005 1 1361 . 164 MET CB C 33.041 0.05 1 1362 . 164 MET HB2 H 2.072 0.005 1 1363 . 164 MET HB3 H 2.072 0.005 1 1364 . 164 MET CG C 32.261 0.05 1 1365 . 164 MET HG2 H 2.554 0.005 2 1366 . 164 MET HG3 H 2.616 0.005 2 1367 . 164 MET CE C 17.307 0.05 1 1368 . 164 MET HE H 1.816 0.005 1 1369 . 165 GLU N N 122.697 0.05 1 1370 . 165 GLU H H 8.367 0.005 1 1371 . 165 GLU C C 175.579 0.05 1 1372 . 165 GLU CA C 56.641 0.05 1 1373 . 165 GLU HA H 4.308 0.005 1 1374 . 165 GLU CB C 30.277 0.05 1 1375 . 165 GLU HB2 H 1.940 0.005 2 1376 . 165 GLU HB3 H 2.082 0.005 2 1377 . 165 GLU CG C 36.417 0.05 1 1378 . 165 GLU HG2 H 2.250 0.005 2 1379 . 165 GLU HG3 H 2.299 0.005 2 1380 . 166 GLN N N 126.675 0.05 1 1381 . 166 GLN H H 8.006 0.005 1 1382 . 166 GLN C C 180.604 0.05 1 1383 . 166 GLN CA C 57.371 0.05 1 1384 . 166 GLN HA H 4.164 0.005 1 1385 . 166 GLN CB C 30.488 0.05 1 1386 . 166 GLN HB2 H 1.897 0.005 2 1387 . 166 GLN HB3 H 2.099 0.005 2 1388 . 166 GLN CG C 34.395 0.05 1 1389 . 166 GLN HG2 H 2.248 0.005 1 1390 . 166 GLN HG3 H 2.248 0.005 1 stop_ save_