data_15483 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SQAPI ; _BMRB_accession_number 15483 _BMRB_flat_file_name bmr15483.str _Entry_type original _Submission_date 2007-09-23 _Accession_date 2007-09-23 _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 Macaskill Ursula . . 2 Farley Peter . . 3 Pascal Steven . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 405 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-24 update BMRB 'Complete entry citation' 2010-08-16 original author 'Original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Squash Aspartic Acid Proteinase Inhibitor (SQAPI) and Mutational Analysis of Pepsin Inhibition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20538608 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Headey Stephen J. . 2 Macaskill Ursula K. . 3 Wright Michele A. . 4 Claridge Jolyon K. . 5 Edwards Patrick J.B. . 6 Farley Peter C. . 7 Christeller John T. . 8 Laing William A. . 9 Pascal Steven M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27019 _Page_last 27025 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SQAPI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SQAPI $SQAPI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SQAPI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SQAPI _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GPGPAIGEVIGISVNDPRVK EIAEFALKQHAEQNLILAGV DAGQIIKGIPHWDNYYNLIL SAKHSPHEFSKFYNVVVLEK ASDNSLKLVAFVPLF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 PRO 5 ALA 6 ILE 7 GLY 8 GLU 9 VAL 10 ILE 11 GLY 12 ILE 13 SER 14 VAL 15 ASN 16 ASP 17 PRO 18 ARG 19 VAL 20 LYS 21 GLU 22 ILE 23 ALA 24 GLU 25 PHE 26 ALA 27 LEU 28 LYS 29 GLN 30 HIS 31 ALA 32 GLU 33 GLN 34 ASN 35 LEU 36 ILE 37 LEU 38 ALA 39 GLY 40 VAL 41 ASP 42 ALA 43 GLY 44 GLN 45 ILE 46 ILE 47 LYS 48 GLY 49 ILE 50 PRO 51 HIS 52 TRP 53 ASP 54 ASN 55 TYR 56 TYR 57 ASN 58 LEU 59 ILE 60 LEU 61 SER 62 ALA 63 LYS 64 HIS 65 SER 66 PRO 67 HIS 68 GLU 69 PHE 70 SER 71 LYS 72 PHE 73 TYR 74 ASN 75 VAL 76 VAL 77 VAL 78 LEU 79 GLU 80 LYS 81 ALA 82 SER 83 ASP 84 ASN 85 SER 86 LEU 87 LYS 88 LEU 89 VAL 90 ALA 91 PHE 92 VAL 93 PRO 94 LEU 95 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 BMRB 16913 SQAPI 100.00 95 100.00 100.00 1.44e-60 PDB 2KXG "The Solution Structure Of The Squash Aspartic Acid Proteinase Inhibitor (sqapi)" 100.00 95 100.00 100.00 1.44e-60 GB AAC39473 "aspartic proteinase inhibitor [Cucurbita maxima]" 98.95 94 100.00 100.00 9.45e-60 GB AAT67162 "aspartic protease inhibitor [Cucurbita maxima]" 100.00 102 100.00 100.00 2.15e-60 GB ABB96300 "aspartic acid proteinase inhibitor, partial [Bryonia dioica]" 89.47 85 97.65 98.82 7.25e-51 GB ABB96305 "aspartic acid proteinase inhibitor, partial [Corynocarpus laevigata]" 74.74 71 100.00 100.00 9.43e-43 GB ABB96307 "aspartic acid proteinase inhibitor, partial [Cucurbita maxima]" 100.00 102 97.89 100.00 9.15e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SQAPI 'winter squash' 3661 Eukaryota Viridiplantae Cucurbita maxima 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 $SQAPI 'recombinant technology' . Escherichia coli . pRSET/30.2/18 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 $SQAPI 0.6 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SQAPI 0.2 mM [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SQAPI 0.15 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.001 . M pH 3 . pH pressure 1 . atm temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C 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 SQAPI _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.289 0.000 . 2 1 1 GLY HA2 H 4.136 0.000 . 3 1 1 GLY HA3 H 4.136 0.000 . 4 1 1 GLY CA C 44.771 0.000 1 5 1 1 GLY N N 111.026 0.000 1 6 2 2 PRO HA H 4.478 0.000 1 7 2 2 PRO HB2 H 2.008 0.000 2 8 2 2 PRO HB3 H 2.258 0.000 2 9 2 2 PRO C C 177.151 0.000 1 10 2 2 PRO CA C 63.158 0.000 1 11 2 2 PRO CB C 34.891 0.000 1 12 2 2 PRO CD C 49.958 0.000 1 13 2 2 PRO CG C 27.156 0.000 1 14 3 3 GLY H H 8.355 0.000 . 15 3 3 GLY HA2 H 4.119 0.000 . 16 3 3 GLY HA3 H 4.119 0.000 . 17 3 3 GLY CA C 44.804 0.000 1 18 3 3 GLY N N 110.266 0.000 1 19 4 4 PRO HA H 4.430 0.000 1 20 4 4 PRO HB2 H 1.918 0.000 2 21 4 4 PRO HB3 H 2.230 0.000 2 22 4 4 PRO HD2 H 3.546 0.000 . 23 4 4 PRO HD3 H 3.546 0.000 . 24 4 4 PRO HG2 H 1.964 0.000 . 25 4 4 PRO HG3 H 1.964 0.000 . 26 4 4 PRO C C 176.835 0.000 1 27 4 4 PRO CA C 63.540 0.000 1 28 4 4 PRO CB C 31.960 0.000 1 29 4 4 PRO CD C 50.027 0.000 1 30 4 4 PRO CG C 27.291 0.000 1 31 5 5 ALA H H 8.204 0.000 . 32 5 5 ALA HA H 4.350 0.000 1 33 5 5 ALA HB H 1.332 0.000 . 34 5 5 ALA C C 177.765 0.000 1 35 5 5 ALA CA C 52.789 0.000 1 36 5 5 ALA CB C 19.377 0.000 1 37 5 5 ALA N N 123.686 0.000 1 38 6 6 ILE H H 7.975 0.000 . 39 6 6 ILE HA H 4.310 0.000 1 40 6 6 ILE HB H 1.885 0.000 1 41 6 6 ILE HD1 H 0.709 0.000 . 42 6 6 ILE HG12 H 1.095 0.000 2 43 6 6 ILE HG13 H 1.305 0.000 2 44 6 6 ILE HG2 H 0.776 0.000 . 45 6 6 ILE C C 176.326 0.000 1 46 6 6 ILE CA C 61.352 0.000 1 47 6 6 ILE CB C 39.331 0.000 1 48 6 6 ILE CD1 C 13.417 0.000 1 49 6 6 ILE CG1 C 26.966 0.000 1 50 6 6 ILE CG2 C 17.907 0.000 1 51 6 6 ILE N N 116.839 0.000 1 52 7 7 GLY H H 8.038 0.000 . 53 7 7 GLY HA2 H 4.325 0.000 . 54 7 7 GLY HA3 H 4.325 0.000 . 55 7 7 GLY C C 172.834 0.000 1 56 7 7 GLY CA C 45.969 0.000 1 57 7 7 GLY N N 110.043 0.000 1 58 8 8 GLU H H 8.812 0.000 . 59 8 8 GLU HA H 4.700 0.000 1 60 8 8 GLU HB2 H 1.917 0.000 2 61 8 8 GLU HB3 H 2.097 0.000 2 62 8 8 GLU HG2 H 2.334 0.000 2 63 8 8 GLU HG3 H 2.437 0.000 2 64 8 8 GLU C C 173.326 0.000 1 65 8 8 GLU CA C 55.025 0.000 1 66 8 8 GLU CB C 31.966 0.000 1 67 8 8 GLU CG C 35.057 0.000 1 68 8 8 GLU N N 117.971 0.000 1 69 9 9 VAL H H 8.039 0.000 . 70 9 9 VAL HA H 4.730 0.000 1 71 9 9 VAL HB H 1.805 0.000 1 72 9 9 VAL HG1 H 0.433 0.000 . 73 9 9 VAL HG2 H 0.561 0.000 . 74 9 9 VAL C C 175.501 0.000 1 75 9 9 VAL CA C 61.553 0.000 1 76 9 9 VAL CB C 33.287 0.000 1 77 9 9 VAL CG1 C 22.370 0.000 2 78 9 9 VAL CG2 C 21.700 0.000 2 79 9 9 VAL N N 120.772 0.000 1 80 10 10 ILE H H 9.094 0.000 . 81 10 10 ILE HA H 4.538 0.000 1 82 10 10 ILE HB H 1.747 0.000 1 83 10 10 ILE HD1 H 0.785 0.000 . 84 10 10 ILE HG12 H 1.367 0.000 . 85 10 10 ILE HG13 H 1.367 0.000 . 86 10 10 ILE HG2 H 0.932 0.000 . 87 10 10 ILE C C 175.730 0.000 1 88 10 10 ILE CA C 59.540 0.000 1 89 10 10 ILE CB C 42.085 0.000 1 90 10 10 ILE CD1 C 13.661 0.000 1 91 10 10 ILE CG1 C 27.043 0.000 1 92 10 10 ILE CG2 C 17.589 0.000 1 93 10 10 ILE N N 126.586 0.000 1 94 11 11 GLY H H 8.649 0.000 . 95 11 11 GLY HA2 H 3.907 0.000 . 96 11 11 GLY HA3 H 4.467 0.000 2 97 11 11 GLY C C 174.449 0.000 1 98 11 11 GLY CA C 46.121 0.000 1 99 11 11 GLY N N 112.248 0.000 1 100 12 12 ILE H H 7.456 0.000 . 101 12 12 ILE HA H 4.508 0.000 1 102 12 12 ILE HB H 1.822 0.000 1 103 12 12 ILE HD1 H 0.588 0.000 . 104 12 12 ILE HG12 H 1.115 0.000 . 105 12 12 ILE HG13 H 1.115 0.000 . 106 12 12 ILE HG2 H 0.753 0.000 . 107 12 12 ILE C C 176.361 0.000 1 108 12 12 ILE CA C 59.835 0.000 1 109 12 12 ILE CB C 40.541 0.000 1 110 12 12 ILE CD1 C 15.249 0.000 1 111 12 12 ILE CG1 C 26.018 0.000 1 112 12 12 ILE CG2 C 19.340 0.000 1 113 12 12 ILE N N 114.312 0.000 1 114 13 13 SER H H 8.474 0.000 . 115 13 13 SER HA H 4.894 0.000 1 116 13 13 SER HB2 H 3.949 0.000 . 117 13 13 SER HB3 H 3.949 0.000 . 118 13 13 SER C C 176.730 0.000 1 119 13 13 SER CA C 56.664 0.000 1 120 13 13 SER CB C 63.998 0.000 1 121 13 13 SER N N 116.935 0.000 1 122 14 14 VAL H H 8.354 0.000 . 123 14 14 VAL HA H 3.728 0.000 1 124 14 14 VAL HB H 2.340 0.000 1 125 14 14 VAL HG1 H 0.833 0.000 . 126 14 14 VAL HG2 H 0.917 0.000 . 127 14 14 VAL C C 175.484 0.000 1 128 14 14 VAL CA C 64.631 0.000 1 129 14 14 VAL CB C 31.148 0.000 1 130 14 14 VAL CG1 C 21.236 0.000 2 131 14 14 VAL CG2 C 18.116 0.000 2 132 14 14 VAL N N 120.480 0.000 1 133 15 15 ASN H H 7.890 0.000 . 134 15 15 ASN HA H 4.844 0.000 1 135 15 15 ASN HB2 H 2.666 0.000 2 136 15 15 ASN HB3 H 2.945 0.000 2 137 15 15 ASN C C 175.186 0.000 1 138 15 15 ASN CA C 52.835 0.000 1 139 15 15 ASN CB C 39.345 0.000 1 140 15 15 ASN N N 115.845 0.000 1 141 16 16 ASP H H 7.392 0.000 . 142 16 16 ASP HA H 4.803 0.000 1 143 16 16 ASP HB2 H 2.899 0.000 2 144 16 16 ASP HB3 H 2.991 0.000 2 145 16 16 ASP CA C 52.271 0.000 1 146 16 16 ASP CB C 42.300 0.000 1 147 16 16 ASP N N 122.892 0.000 1 148 17 17 PRO HA H 4.212 0.000 1 149 17 17 PRO HB2 H 2.018 0.000 2 150 17 17 PRO HB3 H 2.422 0.000 2 151 17 17 PRO HD2 H 4.040 0.000 2 152 17 17 PRO HD3 H 4.101 0.000 2 153 17 17 PRO HG2 H 2.132 0.000 . 154 17 17 PRO HG3 H 2.132 0.000 . 155 17 17 PRO C C 175.484 0.000 1 156 17 17 PRO CA C 65.373 0.000 1 157 17 17 PRO CB C 32.276 0.000 1 158 17 17 PRO CD C 51.572 0.000 1 159 17 17 PRO CG C 27.623 0.000 1 160 18 18 ARG H H 8.420 0.000 . 161 18 18 ARG HA H 4.045 0.000 1 162 18 18 ARG HB2 H 1.943 0.000 . 163 18 18 ARG HB3 H 1.943 0.000 . 164 18 18 ARG HD2 H 3.162 0.000 2 165 18 18 ARG HD3 H 3.286 0.000 2 166 18 18 ARG HG2 H 1.518 0.000 2 167 18 18 ARG HG3 H 1.684 0.000 2 168 18 18 ARG C C 178.993 0.000 1 169 18 18 ARG CA C 57.840 0.000 1 170 18 18 ARG CB C 29.608 0.000 1 171 18 18 ARG CD C 43.216 0.000 1 172 18 18 ARG CG C 26.301 0.000 1 173 18 18 ARG N N 118.714 0.000 1 174 19 19 VAL H H 7.376 0.000 . 175 19 19 VAL HA H 3.340 0.000 1 176 19 19 VAL HB H 2.389 0.000 1 177 19 19 VAL HG1 H 0.974 0.000 . 178 19 19 VAL HG2 H 1.191 0.000 . 179 19 19 VAL C C 177.625 0.000 1 180 19 19 VAL CA C 66.616 0.000 1 181 19 19 VAL CB C 31.529 0.000 1 182 19 19 VAL CG1 C 22.798 0.000 2 183 19 19 VAL CG2 C 23.627 0.000 2 184 19 19 VAL N N 118.714 0.000 1 185 20 20 LYS H H 7.500 0.000 . 186 20 20 LYS HA H 3.678 0.000 1 187 20 20 LYS HB2 H 1.836 0.000 . 188 20 20 LYS HB3 H 1.836 0.000 . 189 20 20 LYS HD2 H 1.631 0.000 . 190 20 20 LYS HD3 H 1.631 0.000 . 191 20 20 LYS HG2 H 1.267 0.000 2 192 20 20 LYS HG3 H 1.376 0.000 2 193 20 20 LYS C C 178.362 0.000 1 194 20 20 LYS CA C 60.628 0.000 1 195 20 20 LYS CB C 31.757 0.000 1 196 20 20 LYS CD C 29.634 0.000 1 197 20 20 LYS CE C 42.146 0.000 1 198 20 20 LYS CG C 25.658 0.000 1 199 20 20 LYS N N 119.547 0.000 1 200 21 21 GLU H H 7.624 0.000 . 201 21 21 GLU HA H 3.971 0.000 1 202 21 21 GLU HB2 H 2.060 0.000 2 203 21 21 GLU HB3 H 2.271 0.000 2 204 21 21 GLU HG2 H 2.416 0.000 2 205 21 21 GLU HG3 H 2.591 0.000 2 206 21 21 GLU CA C 59.085 0.000 1 207 21 21 GLU CB C 28.048 0.000 1 208 21 21 GLU CG C 33.567 0.000 1 209 21 21 GLU N N 117.542 0.000 1 210 22 22 ILE H H 7.928 0.000 . 211 22 22 ILE HA H 3.492 0.000 1 212 22 22 ILE HB H 1.728 0.000 1 213 22 22 ILE HD1 H -0.146 0.000 . 214 22 22 ILE HG12 H 0.815 0.000 2 215 22 22 ILE HG13 H 0.907 0.000 2 216 22 22 ILE HG2 H 0.570 0.000 . 217 22 22 ILE CA C 64.833 0.000 1 218 22 22 ILE CB C 36.677 0.000 1 219 22 22 ILE CD1 C 11.134 0.000 1 220 22 22 ILE CG1 C 28.903 0.000 1 221 22 22 ILE CG2 C 17.340 0.000 1 222 22 22 ILE N N 122.593 0.000 1 223 23 23 ALA H H 8.215 0.000 . 224 23 23 ALA HA H 3.782 0.000 1 225 23 23 ALA HB H 1.437 0.000 . 226 23 23 ALA CA C 55.766 0.000 1 227 23 23 ALA CB C 20.425 0.000 1 228 23 23 ALA N N 122.384 0.000 1 229 24 24 GLU H H 8.313 0.000 . 230 24 24 GLU HA H 4.011 0.000 1 231 24 24 GLU HB2 H 2.086 0.000 2 232 24 24 GLU HB3 H 2.205 0.000 2 233 24 24 GLU HG2 H 2.488 0.000 2 234 24 24 GLU HG3 H 2.615 0.000 2 235 24 24 GLU CA C 59.368 0.000 1 236 24 24 GLU CB C 28.365 0.000 1 237 24 24 GLU CG C 28.247 0.000 1 238 24 24 GLU N N 114.964 0.000 1 239 25 25 PHE H H 8.174 0.000 . 240 25 25 PHE HA H 4.141 0.000 1 241 25 25 PHE HB2 H 3.234 0.000 2 242 25 25 PHE HB3 H 3.367 0.000 2 243 25 25 PHE HD1 H 7.085 0.000 . 244 25 25 PHE HD2 H 7.085 0.000 . 245 25 25 PHE HE1 H 7.083 0.000 . 246 25 25 PHE HE2 H 7.083 0.000 . 247 25 25 PHE CA C 61.513 0.000 1 248 25 25 PHE CB C 38.732 0.000 1 249 25 25 PHE CD1 C 132.208 0.000 3 250 25 25 PHE CE1 C 131.683 0.000 3 251 25 25 PHE N N 121.116 0.000 1 252 26 26 ALA H H 8.108 0.000 . 253 26 26 ALA HA H 3.643 0.000 1 254 26 26 ALA HB H 1.522 0.000 . 255 26 26 ALA CA C 55.513 0.000 1 256 26 26 ALA CB C 19.000 0.000 1 257 26 26 ALA N N 120.881 0.000 1 258 27 27 LEU H H 7.513 0.000 . 259 27 27 LEU HA H 3.857 0.000 1 260 27 27 LEU HB2 H 1.472 0.000 2 261 27 27 LEU HB3 H 1.793 0.000 2 262 27 27 LEU HD1 H 0.538 0.000 . 263 27 27 LEU HD2 H 0.700 0.000 . 264 27 27 LEU HG H 1.826 0.000 1 265 27 27 LEU CA C 57.927 0.000 1 266 27 27 LEU CB C 41.096 0.000 1 267 27 27 LEU CD1 C 23.001 0.000 2 268 27 27 LEU CD2 C 26.903 0.000 2 269 27 27 LEU CG C 26.517 0.000 1 270 27 27 LEU N N 113.558 0.000 1 271 28 28 LYS H H 7.973 0.000 . 272 28 28 LYS HA H 4.051 0.000 1 273 28 28 LYS HB2 H 1.817 0.000 . 274 28 28 LYS HB3 H 1.817 0.000 . 275 28 28 LYS HD2 H 1.664 0.000 . 276 28 28 LYS HD3 H 1.664 0.000 . 277 28 28 LYS HE2 H 2.970 0.000 . 278 28 28 LYS HE3 H 2.970 0.000 . 279 28 28 LYS HG2 H 1.363 0.000 2 280 28 28 LYS HG3 H 1.445 0.000 2 281 28 28 LYS CA C 58.385 0.000 1 282 28 28 LYS CB C 32.237 0.000 1 283 28 28 LYS CD C 29.282 0.000 1 284 28 28 LYS CE C 42.341 0.000 1 285 28 28 LYS CG C 25.279 0.000 1 286 28 28 LYS N N 120.223 0.000 1 287 29 29 GLN H H 7.687 0.000 . 288 29 29 GLN HA H 3.857 0.000 1 289 29 29 GLN HB2 H 1.620 0.000 2 290 29 29 GLN HB3 H 1.865 0.000 2 291 29 29 GLN HG2 H 1.857 0.000 . 292 29 29 GLN HG3 H 1.857 0.000 . 293 29 29 GLN CA C 56.434 0.000 1 294 29 29 GLN CB C 28.400 0.000 1 295 29 29 GLN CG C 33.767 0.000 1 296 29 29 GLN N N 116.552 0.000 1 297 30 30 HIS H H 7.493 0.000 . 298 30 30 HIS HA H 4.324 0.000 1 299 30 30 HIS HB2 H 2.206 0.000 2 300 30 30 HIS HB3 H 2.835 0.000 2 301 30 30 HIS HD2 H 7.378 0.000 1 302 30 30 HIS HE1 H 8.684 0.000 1 303 30 30 HIS CA C 55.348 0.000 1 304 30 30 HIS CB C 27.942 0.000 1 305 30 30 HIS CD2 C 120.840 0.000 1 306 30 30 HIS CE1 C 136.749 0.000 1 307 30 30 HIS N N 118.011 0.000 1 308 31 31 ALA H H 7.611 0.000 . 309 31 31 ALA HA H 4.099 0.000 1 310 31 31 ALA HB H 1.302 0.000 . 311 31 31 ALA C C 177.993 0.000 1 312 31 31 ALA CA C 53.860 0.000 1 313 31 31 ALA CB C 19.244 0.000 1 314 31 31 ALA N N 121.708 0.000 1 315 32 32 GLU H H 8.289 0.000 . 316 32 32 GLU HA H 4.055 0.000 1 317 32 32 GLU HB2 H 1.895 0.000 2 318 32 32 GLU HB3 H 2.006 0.000 2 319 32 32 GLU HG2 H 2.367 0.000 . 320 32 32 GLU HG3 H 2.367 0.000 . 321 32 32 GLU C C 176.379 0.000 1 322 32 32 GLU CA C 57.901 0.000 1 323 32 32 GLU CB C 27.973 0.000 1 324 32 32 GLU CG C 33.490 0.000 1 325 32 32 GLU N N 117.542 0.000 1 326 33 33 GLN H H 7.786 0.000 . 327 33 33 GLN HA H 4.251 0.000 1 328 33 33 GLN HB2 H 2.046 0.000 2 329 33 33 GLN HB3 H 1.900 0.000 2 330 33 33 GLN HG2 H 2.269 0.000 . 331 33 33 GLN HG3 H 2.269 0.000 . 332 33 33 GLN C C 175.484 0.000 1 333 33 33 GLN CA C 56.459 0.000 1 334 33 33 GLN CB C 29.805 0.000 1 335 33 33 GLN CG C 34.448 0.000 1 336 33 33 GLN N N 117.670 0.000 1 337 34 34 ASN H H 8.399 0.000 . 338 34 34 ASN HA H 4.537 0.000 1 339 34 34 ASN HB2 H 2.807 0.000 2 340 34 34 ASN HB3 H 2.895 0.000 2 341 34 34 ASN C C 174.378 0.000 1 342 34 34 ASN CA C 54.670 0.000 1 343 34 34 ASN CB C 38.800 0.000 1 344 34 34 ASN N N 118.380 0.000 1 345 35 35 LEU H H 7.873 0.000 . 346 35 35 LEU HA H 4.556 0.000 1 347 35 35 LEU HB2 H 0.962 0.000 2 348 35 35 LEU HB3 H 1.541 0.000 2 349 35 35 LEU HD1 H 0.501 0.000 . 350 35 35 LEU HD2 H 0.573 0.000 . 351 35 35 LEU HG H 1.396 0.000 1 352 35 35 LEU C C 175.694 0.000 1 353 35 35 LEU CA C 54.295 0.000 1 354 35 35 LEU CB C 45.468 0.000 1 355 35 35 LEU CD1 C 23.148 0.000 2 356 35 35 LEU CD2 C 25.622 0.000 2 357 35 35 LEU CG C 26.632 0.000 1 358 35 35 LEU N N 120.637 0.000 1 359 36 36 ILE H H 8.885 0.000 . 360 36 36 ILE HA H 4.138 0.000 1 361 36 36 ILE HB H 1.539 0.000 1 362 36 36 ILE HD1 H 0.575 0.000 . 363 36 36 ILE HG12 H 0.900 0.000 2 364 36 36 ILE HG13 H 1.375 0.000 2 365 36 36 ILE HG2 H 0.775 0.000 . 366 36 36 ILE C C 176.309 0.000 1 367 36 36 ILE CA C 59.764 0.000 1 368 36 36 ILE CB C 40.900 0.000 1 369 36 36 ILE CD1 C 13.552 0.000 1 370 36 36 ILE CG1 C 26.896 0.000 1 371 36 36 ILE CG2 C 17.344 0.000 1 372 36 36 ILE N N 121.185 0.000 1 373 37 37 LEU H H 8.620 0.000 . 374 37 37 LEU HA H 4.013 0.000 1 375 37 37 LEU HB2 H 1.211 0.000 2 376 37 37 LEU HB3 H 1.969 0.000 2 377 37 37 LEU HD1 H 0.984 0.000 . 378 37 37 LEU HD2 H 0.984 0.000 . 379 37 37 LEU HG H 0.882 0.000 1 380 37 37 LEU C C 175.431 0.000 1 381 37 37 LEU CA C 56.350 0.000 1 382 37 37 LEU CB C 42.328 0.000 1 383 37 37 LEU CD1 C 24.268 0.000 2 384 37 37 LEU CD2 C 24.409 0.000 2 385 37 37 LEU CG C 27.293 0.000 1 386 37 37 LEU N N 127.150 0.000 1 387 38 38 ALA H H 9.076 0.000 . 388 38 38 ALA HA H 4.662 0.000 1 389 38 38 ALA HB H 1.189 0.000 . 390 38 38 ALA C C 177.625 0.000 1 391 38 38 ALA CA C 52.315 0.000 1 392 38 38 ALA CB C 19.877 0.000 1 393 38 38 ALA N N 131.387 0.000 1 394 39 39 GLY H H 7.386 0.000 . 395 39 39 GLY HA2 H 3.929 0.000 . 396 39 39 GLY HA3 H 4.241 0.000 2 397 39 39 GLY C C 171.361 0.000 1 398 39 39 GLY CA C 45.884 0.000 1 399 39 39 GLY N N 104.559 0.000 1 400 40 40 VAL H H 8.561 0.000 . 401 40 40 VAL HA H 4.186 0.000 1 402 40 40 VAL HB H 2.147 0.000 1 403 40 40 VAL HG1 H 0.856 0.000 . 404 40 40 VAL HG2 H 0.888 0.000 . 405 40 40 VAL C C 175.010 0.000 1 406 40 40 VAL CA C 62.908 0.000 1 407 40 40 VAL CB C 31.777 0.000 1 408 40 40 VAL CG1 C 21.808 0.000 2 409 40 40 VAL CG2 C 21.962 0.000 2 410 40 40 VAL N N 122.229 0.000 1 411 41 41 ASP H H 9.101 0.000 . 412 41 41 ASP HA H 4.839 0.000 1 413 41 41 ASP HB2 H 2.409 0.000 2 414 41 41 ASP HB3 H 2.776 0.000 2 415 41 41 ASP C C 174.659 0.000 1 416 41 41 ASP CA C 55.641 0.000 1 417 41 41 ASP CB C 40.852 0.000 1 418 41 41 ASP N N 123.040 0.000 1 419 42 42 ALA H H 7.994 0.000 . 420 42 42 ALA HA H 4.483 0.000 1 421 42 42 ALA HB H 1.260 0.000 . 422 42 42 ALA C C 175.186 0.000 1 423 42 42 ALA CA C 51.836 0.000 1 424 42 42 ALA CB C 22.525 0.000 1 425 42 42 ALA N N 117.440 0.000 1 426 43 43 GLY H H 8.481 0.000 . 427 43 43 GLY HA2 H 3.984 0.000 . 428 43 43 GLY HA3 H 4.666 0.000 2 429 43 43 GLY C C 171.589 0.000 1 430 43 43 GLY CA C 46.865 0.000 1 431 43 43 GLY N N 105.074 0.000 1 432 44 44 GLN H H 9.006 0.000 . 433 44 44 GLN HA H 5.177 0.000 1 434 44 44 GLN HB2 H 1.713 0.000 2 435 44 44 GLN HB3 H 2.215 0.000 2 436 44 44 GLN HG2 H 1.968 0.000 . 437 44 44 GLN HG3 H 1.968 0.000 . 438 44 44 GLN C C 174.045 0.000 1 439 44 44 GLN CA C 54.936 0.000 1 440 44 44 GLN CB C 33.500 0.000 1 441 44 44 GLN CG C 33.822 0.000 1 442 44 44 GLN N N 115.122 0.000 1 443 45 45 ILE H H 9.164 0.000 . 444 45 45 ILE HA H 4.570 0.000 1 445 45 45 ILE HB H 1.275 0.000 1 446 45 45 ILE HD1 H 0.558 0.000 . 447 45 45 ILE HG12 H 1.055 0.000 . 448 45 45 ILE HG13 H 1.055 0.000 . 449 45 45 ILE HG2 H 0.337 0.000 . 450 45 45 ILE C C 174.659 0.000 1 451 45 45 ILE CA C 59.943 0.000 1 452 45 45 ILE CB C 40.288 0.000 1 453 45 45 ILE CD1 C 14.471 0.000 1 454 45 45 ILE CG1 C 27.421 0.000 1 455 45 45 ILE CG2 C 16.931 0.000 1 456 45 45 ILE N N 120.750 0.000 1 457 46 46 ILE H H 9.274 0.000 . 458 46 46 ILE HA H 4.543 0.000 1 459 46 46 ILE HB H 1.586 0.000 1 460 46 46 ILE HG12 H 1.033 0.000 . 461 46 46 ILE HG13 H 1.033 0.000 . 462 46 46 ILE HG2 H 0.121 0.000 . 463 46 46 ILE C C 174.922 0.000 1 464 46 46 ILE CA C 61.338 0.000 1 465 46 46 ILE CB C 40.756 0.000 1 466 46 46 ILE CD1 C 17.255 0.000 1 467 46 46 ILE CG1 C 31.606 0.000 1 468 46 46 ILE CG2 C 21.385 0.000 1 469 46 46 ILE N N 128.537 0.000 1 470 47 47 LYS H H 8.468 0.000 . 471 47 47 LYS HA H 4.882 0.000 1 472 47 47 LYS HB2 H 1.666 0.000 2 473 47 47 LYS HB3 H 1.905 0.000 2 474 47 47 LYS HD2 H 1.821 0.000 . 475 47 47 LYS HD3 H 1.821 0.000 . 476 47 47 LYS HE2 H 2.974 0.000 . 477 47 47 LYS HE3 H 2.974 0.000 . 478 47 47 LYS HG2 H 1.478 0.000 . 479 47 47 LYS HG3 H 1.478 0.000 . 480 47 47 LYS C C 175.554 0.000 1 481 47 47 LYS CA C 55.091 0.000 1 482 47 47 LYS CB C 35.227 0.000 1 483 47 47 LYS CD C 29.499 0.000 1 484 47 47 LYS CE C 42.262 0.000 1 485 47 47 LYS CG C 23.850 0.000 1 486 47 47 LYS N N 125.186 0.000 1 487 48 48 GLY H H 8.600 0.000 . 488 48 48 GLY HA2 H 3.509 0.000 . 489 48 48 GLY HA3 H 3.793 0.000 2 490 48 48 GLY C C 172.238 0.000 1 491 48 48 GLY CA C 45.869 0.000 1 492 48 48 GLY N N 110.252 0.000 1 493 49 49 ILE H H 7.301 0.000 . 494 49 49 ILE HA H 3.601 0.000 1 495 49 49 ILE HB H 1.679 0.000 1 496 49 49 ILE HD1 H 0.757 0.000 . 497 49 49 ILE HG2 H 0.989 0.000 . 498 49 49 ILE CA C 59.918 0.000 1 499 49 49 ILE CB C 38.748 0.000 1 500 49 49 ILE CD1 C 13.772 0.000 1 501 49 49 ILE CG1 C 26.251 0.000 1 502 49 49 ILE CG2 C 18.026 0.000 1 503 49 49 ILE N N 117.161 0.000 1 504 50 50 PRO HA H 4.497 0.000 1 505 50 50 PRO HB2 H 1.394 0.000 2 506 50 50 PRO HB3 H 2.119 0.000 2 507 50 50 PRO HD2 H 3.479 0.000 2 508 50 50 PRO HD3 H 3.547 0.000 2 509 50 50 PRO HG2 H 1.179 0.000 2 510 50 50 PRO HG3 H 1.825 0.000 2 511 50 50 PRO C C 177.344 0.000 1 512 50 50 PRO CA C 63.312 0.000 1 513 50 50 PRO CB C 34.787 0.000 1 514 50 50 PRO CD C 50.286 0.000 1 515 50 50 PRO CG C 24.827 0.000 1 516 51 51 HIS H H 8.614 0.000 . 517 51 51 HIS HA H 4.920 0.000 1 518 51 51 HIS HB2 H 3.753 0.000 . 519 51 51 HIS HB3 H 3.753 0.000 . 520 51 51 HIS C C 173.852 0.000 1 521 51 51 HIS CA C 56.312 0.000 1 522 51 51 HIS CB C 29.731 0.000 1 523 51 51 HIS N N 117.910 0.000 1 524 52 52 TRP H H 8.042 0.000 . 525 52 52 TRP HA H 4.349 0.000 1 526 52 52 TRP HB2 H 3.343 0.000 . 527 52 52 TRP HB3 H 3.343 0.000 . 528 52 52 TRP HD1 H 7.008 0.000 1 529 52 52 TRP HE1 H 10.117 0.000 1 530 52 52 TRP HE3 H 7.320 0.000 1 531 52 52 TRP HH2 H 7.061 0.000 1 532 52 52 TRP HZ2 H 7.423 0.000 1 533 52 52 TRP HZ3 H 6.962 0.000 1 534 52 52 TRP C C 175.221 0.000 1 535 52 52 TRP CA C 58.085 0.000 1 536 52 52 TRP CB C 27.000 0.000 1 537 52 52 TRP CD1 C 127.547 0.000 1 538 52 52 TRP CE3 C 120.105 0.000 1 539 52 52 TRP CH2 C 124.493 0.000 1 540 52 52 TRP CZ2 C 115.156 0.000 1 541 52 52 TRP CZ3 C 121.870 0.000 1 542 52 52 TRP N N 116.728 0.000 1 543 52 52 TRP NE1 N 129.536 0.000 1 544 53 53 ASP H H 7.531 0.000 . 545 53 53 ASP HA H 4.873 0.000 1 546 53 53 ASP HB2 H 2.515 0.000 . 547 53 53 ASP HB3 H 2.515 0.000 . 548 53 53 ASP C C 174.694 0.000 1 549 53 53 ASP CA C 54.213 0.000 1 550 53 53 ASP CB C 40.583 0.000 1 551 53 53 ASP N N 117.570 0.000 1 552 54 54 ASN H H 8.305 0.000 . 553 54 54 ASN HA H 5.070 0.000 1 554 54 54 ASN HB2 H 2.129 0.000 2 555 54 54 ASN HB3 H 3.004 0.000 2 556 54 54 ASN C C 174.028 0.000 1 557 54 54 ASN CA C 53.008 0.000 1 558 54 54 ASN CB C 41.422 0.000 1 559 54 54 ASN N N 118.197 0.000 1 560 55 55 TYR H H 9.297 0.000 . 561 55 55 TYR HA H 5.061 0.000 1 562 55 55 TYR HB2 H 2.355 0.000 2 563 55 55 TYR HB3 H 3.129 0.000 2 564 55 55 TYR HD1 H 6.781 0.000 . 565 55 55 TYR HD2 H 6.781 0.000 . 566 55 55 TYR HE1 H 6.533 0.000 . 567 55 55 TYR HE2 H 6.533 0.000 . 568 55 55 TYR C C 175.308 0.000 1 569 55 55 TYR CA C 58.126 0.000 1 570 55 55 TYR CB C 40.340 0.000 1 571 55 55 TYR CD1 C 131.884 0.000 3 572 55 55 TYR CE1 C 118.748 0.000 3 573 55 55 TYR N N 121.995 0.000 1 574 56 56 TYR H H 9.778 0.000 . 575 56 56 TYR HA H 4.696 0.000 1 576 56 56 TYR HB2 H 2.413 0.000 2 577 56 56 TYR HB3 H 3.068 0.000 2 578 56 56 TYR HD1 H 6.776 0.000 . 579 56 56 TYR HD2 H 6.776 0.000 . 580 56 56 TYR HE1 H 6.536 0.000 . 581 56 56 TYR HE2 H 6.536 0.000 . 582 56 56 TYR C C 174.712 0.000 1 583 56 56 TYR CA C 58.010 0.000 1 584 56 56 TYR CB C 40.220 0.000 1 585 56 56 TYR CD1 C 132.269 0.000 3 586 56 56 TYR CE1 C 118.390 0.000 3 587 56 56 TYR N N 122.413 0.000 1 588 57 57 ASN H H 9.226 0.000 . 589 57 57 ASN HA H 5.619 0.000 1 590 57 57 ASN HB2 H 2.094 0.000 2 591 57 57 ASN HB3 H 2.610 0.000 2 592 57 57 ASN C C 173.168 0.000 1 593 57 57 ASN CA C 52.595 0.000 1 594 57 57 ASN CB C 42.537 0.000 1 595 57 57 ASN N N 123.401 0.000 1 596 58 58 LEU H H 8.834 0.000 . 597 58 58 LEU HA H 5.173 0.000 1 598 58 58 LEU HB2 H 1.258 0.000 2 599 58 58 LEU HB3 H 1.663 0.000 2 600 58 58 LEU HD1 H 0.735 0.000 . 601 58 58 LEU HD2 H 0.970 0.000 . 602 58 58 LEU HG H 1.555 0.000 1 603 58 58 LEU C C 175.642 0.000 1 604 58 58 LEU CA C 53.102 0.000 1 605 58 58 LEU CB C 45.871 0.000 1 606 58 58 LEU CD1 C 26.408 0.000 2 607 58 58 LEU CD2 C 24.527 0.000 2 608 58 58 LEU CG C 26.244 0.000 1 609 58 58 LEU N N 121.630 0.000 1 610 59 59 ILE H H 8.594 0.000 . 611 59 59 ILE HA H 5.102 0.000 1 612 59 59 ILE HB H 1.900 0.000 1 613 59 59 ILE HD1 H 0.668 0.000 . 614 59 59 ILE HG12 H 0.963 0.000 2 615 59 59 ILE HG13 H 1.158 0.000 2 616 59 59 ILE HG2 H 0.825 0.000 . 617 59 59 ILE C C 175.484 0.000 1 618 59 59 ILE CA C 58.155 0.000 1 619 59 59 ILE CB C 36.380 0.000 1 620 59 59 ILE CD1 C 10.087 0.000 1 621 59 59 ILE CG1 C 26.761 0.000 1 622 59 59 ILE CG2 C 17.377 0.000 1 623 59 59 ILE N N 121.105 0.000 1 624 60 60 LEU H H 9.451 0.000 . 625 60 60 LEU HA H 5.230 0.000 1 626 60 60 LEU HB2 H 1.469 0.000 2 627 60 60 LEU HB3 H 1.785 0.000 2 628 60 60 LEU HD1 H 0.804 0.000 . 629 60 60 LEU HD2 H 0.886 0.000 . 630 60 60 LEU HG H 1.719 0.000 1 631 60 60 LEU C C 175.414 0.000 1 632 60 60 LEU CA C 52.880 0.000 1 633 60 60 LEU CB C 45.703 0.000 1 634 60 60 LEU CD1 C 26.281 0.000 2 635 60 60 LEU CD2 C 27.312 0.000 2 636 60 60 LEU CG C 26.301 0.000 1 637 60 60 LEU N N 125.510 0.000 1 638 61 61 SER H H 8.887 0.000 . 639 61 61 SER HA H 5.559 0.000 1 640 61 61 SER HB2 H 3.592 0.000 . 641 61 61 SER HB3 H 3.592 0.000 . 642 61 61 SER C C 174.080 0.000 1 643 61 61 SER CA C 56.937 0.000 1 644 61 61 SER CB C 65.029 0.000 1 645 61 61 SER N N 116.266 0.000 1 646 62 62 ALA H H 9.556 0.000 . 647 62 62 ALA HA H 5.324 0.000 1 648 62 62 ALA HB H 1.247 0.000 . 649 62 62 ALA C C 175.414 0.000 1 650 62 62 ALA CA C 51.656 0.000 1 651 62 62 ALA CB C 24.029 0.000 1 652 62 62 ALA N N 126.734 0.000 1 653 63 63 LYS H H 8.758 0.000 . 654 63 63 LYS HA H 4.980 0.000 1 655 63 63 LYS HB2 H 1.604 0.000 2 656 63 63 LYS HB3 H 1.801 0.000 2 657 63 63 LYS HD2 H 1.619 0.000 2 658 63 63 LYS HD3 H 1.698 0.000 2 659 63 63 LYS HE2 H 2.817 0.000 . 660 63 63 LYS HE3 H 2.817 0.000 . 661 63 63 LYS HG2 H 1.048 0.000 . 662 63 63 LYS HG3 H 1.048 0.000 . 663 63 63 LYS C C 175.256 0.000 1 664 63 63 LYS CA C 54.406 0.000 1 665 63 63 LYS CB C 36.904 0.000 1 666 63 63 LYS CD C 29.840 0.000 1 667 63 63 LYS CE C 42.755 0.000 1 668 63 63 LYS CG C 24.423 0.000 1 669 63 63 LYS N N 118.398 0.000 1 670 64 64 HIS H H 8.929 0.000 . 671 64 64 HIS HA H 5.064 0.000 1 672 64 64 HIS HB2 H 3.288 0.000 2 673 64 64 HIS HB3 H 3.424 0.000 2 674 64 64 HIS HD2 H 7.448 0.000 1 675 64 64 HIS HE1 H 8.638 0.000 1 676 64 64 HIS C C 173.677 0.000 1 677 64 64 HIS CA C 56.675 0.000 1 678 64 64 HIS CB C 29.403 0.000 1 679 64 64 HIS CD2 C 120.866 0.000 1 680 64 64 HIS CE1 C 137.076 0.000 1 681 64 64 HIS N N 118.116 0.000 1 682 65 65 SER H H 7.481 0.000 . 683 65 65 SER HA H 4.710 0.000 1 684 65 65 SER HB2 H 3.689 0.000 2 685 65 65 SER HB3 H 3.958 0.000 2 686 65 65 SER CA C 56.200 0.000 1 687 65 65 SER CB C 64.213 0.000 1 688 65 65 SER N N 112.473 0.000 1 689 66 66 PRO HA H 4.069 0.000 1 690 66 66 PRO HB2 H 1.469 0.000 2 691 66 66 PRO HB3 H 2.270 0.000 2 692 66 66 PRO HD2 H 3.666 0.000 2 693 66 66 PRO HD3 H 3.724 0.000 2 694 66 66 PRO HG2 H 1.827 0.000 2 695 66 66 PRO HG3 H 1.855 0.000 2 696 66 66 PRO C C 177.291 0.000 1 697 66 66 PRO CA C 65.658 0.000 1 698 66 66 PRO CB C 32.561 0.000 1 699 66 66 PRO CD C 51.128 0.000 1 700 66 66 PRO CG C 27.623 0.000 1 701 67 67 HIS H H 8.076 0.000 . 702 67 67 HIS HA H 4.800 0.000 1 703 67 67 HIS HB2 H 3.122 0.000 2 704 67 67 HIS HB3 H 3.385 0.000 2 705 67 67 HIS HD2 H 7.262 0.000 1 706 67 67 HIS HE1 H 8.748 0.000 1 707 67 67 HIS C C 174.273 0.000 1 708 67 67 HIS CA C 54.807 0.000 1 709 67 67 HIS CB C 28.496 0.000 1 710 67 67 HIS CD2 C 120.037 0.000 1 711 67 67 HIS CE1 C 136.612 0.000 1 712 67 67 HIS N N 112.267 0.000 1 713 68 68 GLU H H 7.136 0.000 . 714 68 68 GLU HA H 4.358 0.000 1 715 68 68 GLU HB2 H 1.954 0.000 2 716 68 68 GLU HB3 H 2.176 0.000 2 717 68 68 GLU HG2 H 2.315 0.000 2 718 68 68 GLU HG3 H 2.502 0.000 2 719 68 68 GLU C C 175.694 0.000 1 720 68 68 GLU CA C 55.145 0.000 1 721 68 68 GLU CB C 32.105 0.000 1 722 68 68 GLU CG C 35.097 0.000 1 723 68 68 GLU N N 118.948 0.000 1 724 69 69 PHE H H 7.971 0.000 . 725 69 69 PHE HA H 4.682 0.000 1 726 69 69 PHE HB2 H 2.916 0.000 2 727 69 69 PHE HB3 H 3.176 0.000 2 728 69 69 PHE HD1 H 7.288 0.000 . 729 69 69 PHE HD2 H 7.288 0.000 . 730 69 69 PHE HE1 H 7.324 0.000 . 731 69 69 PHE HE2 H 7.324 0.000 . 732 69 69 PHE C C 176.712 0.000 1 733 69 69 PHE CA C 57.404 0.000 1 734 69 69 PHE CB C 39.371 0.000 1 735 69 69 PHE CD1 C 131.569 0.000 3 736 69 69 PHE CE1 C 131.569 0.000 3 737 69 69 PHE N N 119.356 0.000 1 738 70 70 SER H H 8.353 0.000 . 739 70 70 SER HA H 4.210 0.000 1 740 70 70 SER HB2 H 3.436 0.000 2 741 70 70 SER HB3 H 3.567 0.000 2 742 70 70 SER C C 172.466 0.000 1 743 70 70 SER CA C 59.022 0.000 1 744 70 70 SER CB C 64.595 0.000 1 745 70 70 SER N N 117.657 0.000 1 746 71 71 LYS H H 8.172 0.000 . 747 71 71 LYS HA H 4.184 0.000 1 748 71 71 LYS HB2 H 1.206 0.000 2 749 71 71 LYS HB3 H 1.400 0.000 2 750 71 71 LYS HD2 H 0.576 0.000 2 751 71 71 LYS HD3 H 0.735 0.000 2 752 71 71 LYS HE2 H 2.371 0.000 2 753 71 71 LYS HE3 H 2.461 0.000 2 754 71 71 LYS HG2 H 0.925 0.000 2 755 71 71 LYS HG3 H 0.992 0.000 2 756 71 71 LYS C C 174.975 0.000 1 757 71 71 LYS CA C 54.640 0.000 1 758 71 71 LYS CB C 36.269 0.000 1 759 71 71 LYS CD C 28.188 0.000 1 760 71 71 LYS CE C 42.300 0.000 1 761 71 71 LYS CG C 25.180 0.000 1 762 71 71 LYS N N 119.417 0.000 1 763 72 72 PHE H H 8.279 0.000 . 764 72 72 PHE HA H 5.551 0.000 1 765 72 72 PHE HB2 H 2.717 0.000 . 766 72 72 PHE HB3 H 2.717 0.000 . 767 72 72 PHE HD2 H 7.000 0.000 3 768 72 72 PHE HE1 H 7.068 0.000 . 769 72 72 PHE HE2 H 7.068 0.000 . 770 72 72 PHE C C 175.291 0.000 1 771 72 72 PHE CA C 57.382 0.000 1 772 72 72 PHE CB C 42.751 0.000 1 773 72 72 PHE CD1 C 132.234 0.000 3 774 72 72 PHE CD2 C 131.183 0.000 3 775 72 72 PHE CE1 C 131.183 0.000 3 776 72 72 PHE N N 117.542 0.000 1 777 73 73 TYR H H 9.019 0.000 . 778 73 73 TYR HA H 4.665 0.000 1 779 73 73 TYR HB2 H 1.898 0.000 2 780 73 73 TYR HB3 H 2.157 0.000 2 781 73 73 TYR HD1 H 6.497 0.000 . 782 73 73 TYR HD2 H 6.497 0.000 . 783 73 73 TYR C C 174.536 0.000 1 784 73 73 TYR CA C 57.109 0.000 1 785 73 73 TYR CB C 42.603 0.000 1 786 73 73 TYR CD1 C 133.854 0.000 3 787 73 73 TYR CE1 C 117.226 0.000 3 788 73 73 TYR N N 115.479 0.000 1 789 74 74 ASN H H 9.102 0.000 . 790 74 74 ASN HA H 5.507 0.000 1 791 74 74 ASN HB2 H 2.188 0.000 2 792 74 74 ASN HB3 H 2.401 0.000 2 793 74 74 ASN C C 174.028 0.000 1 794 74 74 ASN CA C 52.369 0.000 1 795 74 74 ASN CB C 42.800 0.000 1 796 74 74 ASN N N 121.125 0.000 1 797 75 75 VAL H H 8.882 0.000 . 798 75 75 VAL HA H 5.116 0.000 1 799 75 75 VAL HB H 2.031 0.000 1 800 75 75 VAL HG1 H 0.668 0.000 . 801 75 75 VAL HG2 H 0.716 0.000 . 802 75 75 VAL C C 174.536 0.000 1 803 75 75 VAL CA C 58.572 0.000 1 804 75 75 VAL CB C 35.106 0.000 1 805 75 75 VAL CG1 C 22.519 0.000 2 806 75 75 VAL CG2 C 20.395 0.000 2 807 75 75 VAL N N 120.401 0.000 1 808 76 76 VAL H H 8.602 0.000 . 809 76 76 VAL HA H 5.511 0.000 1 810 76 76 VAL HB H 1.886 0.000 1 811 76 76 VAL HG1 H 0.875 0.000 . 812 76 76 VAL HG2 H 0.939 0.000 . 813 76 76 VAL C C 175.887 0.000 1 814 76 76 VAL CA C 60.980 0.000 1 815 76 76 VAL CB C 34.231 0.000 1 816 76 76 VAL CG1 C 21.926 0.000 2 817 76 76 VAL CG2 C 21.844 0.000 2 818 76 76 VAL N N 122.535 0.000 1 819 77 77 VAL H H 9.341 0.000 . 820 77 77 VAL HA H 4.868 0.000 1 821 77 77 VAL HB H 1.868 0.000 1 822 77 77 VAL HG1 H 0.908 0.000 . 823 77 77 VAL HG2 H 1.111 0.000 . 824 77 77 VAL C C 173.589 0.000 1 825 77 77 VAL CA C 60.764 0.000 1 826 77 77 VAL CB C 36.411 0.000 1 827 77 77 VAL CG1 C 22.802 0.000 2 828 77 77 VAL CG2 C 22.115 0.000 2 829 77 77 VAL N N 128.910 0.000 1 830 78 78 LEU H H 9.324 0.000 . 831 78 78 LEU HA H 4.500 0.000 1 832 78 78 LEU HB2 H 1.099 0.000 2 833 78 78 LEU HB3 H 1.554 0.000 2 834 78 78 LEU HD1 H 0.083 0.000 . 835 78 78 LEU HD2 H 1.013 0.000 . 836 78 78 LEU HG H 0.612 0.000 1 837 78 78 LEU C C 174.063 0.000 1 838 78 78 LEU CA C 53.974 0.000 1 839 78 78 LEU CB C 44.194 0.000 1 840 78 78 LEU CD1 C 22.671 0.000 2 841 78 78 LEU CD2 C 27.188 0.000 2 842 78 78 LEU CG C 25.777 0.000 1 843 78 78 LEU N N 130.522 0.000 1 844 79 79 GLU H H 9.245 0.000 . 845 79 79 GLU HA H 5.099 0.000 1 846 79 79 GLU HB2 H 1.531 0.000 2 847 79 79 GLU HB3 H 2.425 0.000 2 848 79 79 GLU HG2 H 2.127 0.000 . 849 79 79 GLU HG3 H 2.127 0.000 . 850 79 79 GLU C C 174.870 0.000 1 851 79 79 GLU CA C 54.115 0.000 1 852 79 79 GLU CB C 33.960 0.000 1 853 79 79 GLU N N 128.781 0.000 1 854 80 80 LYS H H 8.615 0.000 . 855 80 80 LYS HA H 4.336 0.000 1 856 80 80 LYS HB2 H 1.767 0.000 2 857 80 80 LYS HB3 H 1.881 0.000 2 858 80 80 LYS HD2 H 1.658 0.000 . 859 80 80 LYS HD3 H 1.658 0.000 . 860 80 80 LYS HE2 H 2.893 0.000 . 861 80 80 LYS HE3 H 2.893 0.000 . 862 80 80 LYS HG2 H 1.425 0.000 2 863 80 80 LYS HG3 H 1.476 0.000 2 864 80 80 LYS C C 177.519 0.000 1 865 80 80 LYS CA C 56.645 0.000 1 866 80 80 LYS CB C 32.840 0.000 1 867 80 80 LYS CD C 29.470 0.000 1 868 80 80 LYS CE C 42.075 0.000 1 869 80 80 LYS CG C 25.499 0.000 1 870 80 80 LYS N N 128.675 0.000 1 871 81 81 ALA H H 9.048 0.000 . 872 81 81 ALA HA H 4.183 0.000 1 873 81 81 ALA HB H 1.507 0.000 . 874 81 81 ALA C C 176.309 0.000 1 875 81 81 ALA CA C 54.625 0.000 1 876 81 81 ALA CB C 18.849 0.000 1 877 81 81 ALA N N 127.295 0.000 1 878 82 82 SER H H 8.102 0.000 . 879 82 82 SER HA H 4.104 0.000 1 880 82 82 SER HB2 H 3.751 0.000 2 881 82 82 SER HB3 H 3.833 0.000 2 882 82 82 SER C C 176.116 0.000 1 883 82 82 SER CA C 60.253 0.000 1 884 82 82 SER CB C 62.643 0.000 1 885 82 82 SER N N 110.666 0.000 1 886 83 83 ASP H H 7.216 0.000 . 887 83 83 ASP HA H 4.735 0.000 1 888 83 83 ASP HB2 H 2.626 0.000 2 889 83 83 ASP HB3 H 3.050 0.000 2 890 83 83 ASP C C 175.712 0.000 1 891 83 83 ASP CA C 52.951 0.000 1 892 83 83 ASP CB C 40.372 0.000 1 893 83 83 ASP N N 116.708 0.000 1 894 84 84 ASN H H 8.155 0.000 . 895 84 84 ASN HA H 4.467 0.000 1 896 84 84 ASN HB2 H 2.829 0.000 2 897 84 84 ASN HB3 H 2.994 0.000 2 898 84 84 ASN C C 174.115 0.000 1 899 84 84 ASN CA C 54.982 0.000 1 900 84 84 ASN CB C 37.977 0.000 1 901 84 84 ASN N N 116.089 0.000 1 902 85 85 SER H H 7.863 0.000 . 903 85 85 SER HA H 4.286 0.000 1 904 85 85 SER HB2 H 3.760 0.000 . 905 85 85 SER HB3 H 3.760 0.000 . 906 85 85 SER C C 173.659 0.000 1 907 85 85 SER CA C 64.740 0.000 1 908 85 85 SER CB C 58.810 0.000 1 909 85 85 SER N N 113.877 0.000 1 910 86 86 LEU H H 7.748 0.000 . 911 86 86 LEU HA H 5.220 0.000 1 912 86 86 LEU HB2 H 0.042 0.000 2 913 86 86 LEU HB3 H 0.462 0.000 2 914 86 86 LEU HD1 H 0.424 0.000 . 915 86 86 LEU HD2 H 1.341 0.000 . 916 86 86 LEU HG H 0.264 0.000 1 917 86 86 LEU C C 177.168 0.000 1 918 86 86 LEU CA C 53.257 0.000 1 919 86 86 LEU CB C 43.950 0.000 1 920 86 86 LEU CD1 C 23.441 0.000 2 921 86 86 LEU CD2 C 26.173 0.000 2 922 86 86 LEU CG C 26.154 0.000 1 923 86 86 LEU N N 120.793 0.000 1 924 87 87 LYS H H 8.669 0.000 . 925 87 87 LYS HA H 4.740 0.000 1 926 87 87 LYS HB2 H 1.760 0.000 . 927 87 87 LYS HB3 H 1.760 0.000 . 928 87 87 LYS HD2 H 1.494 0.000 . 929 87 87 LYS HD3 H 1.494 0.000 . 930 87 87 LYS HE2 H 3.040 0.000 . 931 87 87 LYS HE3 H 3.040 0.000 . 932 87 87 LYS HG2 H 1.270 0.000 . 933 87 87 LYS HG3 H 1.270 0.000 . 934 87 87 LYS C C 175.554 0.000 1 935 87 87 LYS CA C 55.412 0.000 1 936 87 87 LYS CB C 37.141 0.000 1 937 87 87 LYS CD C 25.317 0.000 1 938 87 87 LYS CE C 42.579 0.000 1 939 87 87 LYS CG C 29.979 0.000 1 940 87 87 LYS N N 120.304 0.000 1 941 88 88 LEU H H 9.663 0.000 . 942 88 88 LEU HA H 4.693 0.000 1 943 88 88 LEU HB2 H 1.233 0.000 2 944 88 88 LEU HB3 H 2.226 0.000 2 945 88 88 LEU HD1 H 1.052 0.000 . 946 88 88 LEU HD2 H 1.238 0.000 . 947 88 88 LEU HG H 1.608 0.000 1 948 88 88 LEU C C 175.256 0.000 1 949 88 88 LEU CA C 56.211 0.000 1 950 88 88 LEU CB C 42.910 0.000 1 951 88 88 LEU CD1 C 27.001 0.000 2 952 88 88 LEU CD2 C 24.607 0.000 2 953 88 88 LEU CG C 27.120 0.000 1 954 88 88 LEU N N 129.494 0.000 1 955 89 89 VAL H H 8.929 0.000 . 956 89 89 VAL HA H 4.182 0.000 1 957 89 89 VAL HB H 1.915 0.000 1 958 89 89 VAL HG1 H 0.957 0.000 . 959 89 89 VAL HG2 H 1.060 0.000 . 960 89 89 VAL C C 175.835 0.000 1 961 89 89 VAL CA C 63.850 0.000 1 962 89 89 VAL CB C 33.347 0.000 1 963 89 89 VAL CG1 C 21.475 0.000 2 964 89 89 VAL CG2 C 22.599 0.000 2 965 89 89 VAL N N 129.259 0.000 1 966 90 90 ALA H H 8.042 0.000 . 967 90 90 ALA HA H 4.777 0.000 1 968 90 90 ALA HB H 1.351 0.000 . 969 90 90 ALA C C 174.940 0.000 1 970 90 90 ALA CA C 52.616 0.000 1 971 90 90 ALA CB C 23.491 0.000 1 972 90 90 ALA N N 119.173 0.000 1 973 91 91 PHE H H 8.800 0.000 . 974 91 91 PHE HA H 4.777 0.000 1 975 91 91 PHE HB2 H 2.645 0.000 2 976 91 91 PHE HB3 H 3.316 0.000 2 977 91 91 PHE HD1 H 6.820 0.000 . 978 91 91 PHE HD2 H 6.820 0.000 . 979 91 91 PHE HE1 H 6.635 0.000 . 980 91 91 PHE HE2 H 6.635 0.000 . 981 91 91 PHE C C 173.694 0.000 1 982 91 91 PHE CA C 58.681 0.000 1 983 91 91 PHE CB C 42.326 0.000 1 984 91 91 PHE CD1 C 130.746 0.000 3 985 91 91 PHE CD2 C 130.746 0.000 3 986 91 91 PHE CE1 C 131.078 0.000 3 987 91 91 PHE N N 124.923 0.000 1 988 92 92 VAL H H 9.236 0.000 . 989 92 92 VAL HA H 4.660 0.000 1 990 92 92 VAL HB H 2.091 0.000 1 991 92 92 VAL HG1 H 0.768 0.000 . 992 92 92 VAL HG2 H 0.838 0.000 . 993 92 92 VAL CA C 59.259 0.000 1 994 92 92 VAL CB C 35.602 0.000 1 995 92 92 VAL CG1 C 19.862 0.000 2 996 92 92 VAL CG2 C 21.072 0.000 2 997 92 92 VAL N N 128.745 0.000 1 998 93 93 PRO HA H 3.859 0.000 1 999 93 93 PRO HB2 H 0.874 0.000 2 1000 93 93 PRO HB3 H 1.473 0.000 2 1001 93 93 PRO HD2 H 1.894 0.000 2 1002 93 93 PRO HD3 H 2.144 0.000 2 1003 93 93 PRO HG2 H 1.887 0.000 2 1004 93 93 PRO HG3 H 2.138 0.000 2 1005 93 93 PRO C C 175.870 0.000 1 1006 93 93 PRO CA C 62.903 0.000 1 1007 93 93 PRO CB C 31.776 0.000 1 1008 93 93 PRO CD C 51.530 0.000 1 1009 93 93 PRO CG C 27.448 0.000 1 1010 94 94 LEU H H 8.610 0.000 . 1011 94 94 LEU HA H 3.888 0.000 1 1012 94 94 LEU HB2 H 0.139 0.000 2 1013 94 94 LEU HB3 H 1.296 0.000 2 1014 94 94 LEU HD1 H 0.360 0.000 . 1015 94 94 LEU HD2 H 0.360 0.000 . 1016 94 94 LEU HG H 0.500 0.000 1 1017 94 94 LEU C C 174.185 0.000 1 1018 94 94 LEU CA C 51.220 0.000 1 1019 94 94 LEU CB C 38.053 0.000 1 1020 94 94 LEU CD1 C 23.888 0.000 2 1021 94 94 LEU CD2 C 23.834 0.000 2 1022 94 94 LEU CG C 27.275 0.000 1 1023 94 94 LEU N N 117.910 0.000 1 1024 95 95 PHE H H 6.491 0.000 . 1025 95 95 PHE HA H 4.516 0.000 1 1026 95 95 PHE HB2 H 3.042 0.000 2 1027 95 95 PHE HB3 H 3.387 0.000 2 1028 95 95 PHE HD1 H 6.769 0.000 . 1029 95 95 PHE HD2 H 6.769 0.000 . 1030 95 95 PHE HE1 H 6.976 0.000 . 1031 95 95 PHE HE2 H 6.976 0.000 . 1032 95 95 PHE CA C 57.647 0.000 1 1033 95 95 PHE CB C 37.719 0.000 1 1034 95 95 PHE CD1 C 132.891 0.000 3 1035 95 95 PHE CE1 C 132.961 0.000 3 1036 95 95 PHE N N 116.605 0.000 1 stop_ save_