data_16913 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the squash aspartic acid proteinase inhibitor (SQAPI) ; _BMRB_accession_number 16913 _BMRB_flat_file_name bmr16913.str _Entry_type original _Submission_date 2010-05-05 _Accession_date 2010-05-05 _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 Headey Stephen J. . 2 MacAskill Ursula K. . 3 Wright Michelle . . 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_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 550 "13C chemical shifts" 421 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-15 update BMRB 'Complete entry citation' 2010-07-26 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 'squash aspartic acid proteinase inhibitor' _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 10421.041 _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 15483 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 _Strain $SQAPI 'winter squash' 3661 Eukaryota Viridiplantae Cucurbita maxima Duchesne stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $SQAPI 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pLysS pRSETA 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-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HCCCONH_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCCONH TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESYHSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESYHSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESYHSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESYHSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . pH pressure 1 . atm temperature 323 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.571 internal indirect . . . 0.25145002 water H 1 protons ppm 4.571 internal direct . . . 1 water N 15 protons ppm 4.571 internal indirect . . . 0.10132914 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCO' '3D HN(CO)CACB' '3D HCCCONH TOCSY' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-13C NOESYHSQC' '3D 1H-15N NOESYHSQC' 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 8.29 0.02 1 2 1 1 GLY HA2 H 4.16 0.02 2 3 1 1 GLY HA3 H 4.16 0.02 2 4 1 1 GLY CA C 45.07 0.2 1 5 2 2 PRO HA H 4.59 0.02 1 6 2 2 PRO HB2 H 2.01 0.02 2 7 2 2 PRO HB3 H 2.25 0.02 2 8 2 2 PRO HD2 H 3.62 0.02 2 9 2 2 PRO HD3 H 3.62 0.02 2 10 2 2 PRO HG2 H 1.98 0.02 2 11 2 2 PRO HG3 H 1.98 0.02 2 12 2 2 PRO C C 177.15 0.2 1 13 2 2 PRO CA C 63.21 0.2 1 14 2 2 PRO CB C 34.78 0.2 1 15 2 2 PRO CD C 49.96 0.2 1 16 2 2 PRO CG C 27.13 0.2 1 17 3 3 GLY H H 8.35 0.02 1 18 3 3 GLY HA2 H 4.12 0.02 2 19 3 3 GLY HA3 H 4.12 0.02 2 20 3 3 GLY CA C 44.8 0.2 1 21 4 4 PRO HA H 4.42 0.02 1 22 4 4 PRO HB2 H 1.89 0.02 2 23 4 4 PRO HB3 H 2.22 0.02 2 24 4 4 PRO HD2 H 3.55 0.02 2 25 4 4 PRO HD3 H 3.55 0.02 2 26 4 4 PRO HG2 H 1.98 0.02 2 27 4 4 PRO HG3 H 1.98 0.02 2 28 4 4 PRO C C 176.84 0.2 1 29 4 4 PRO CA C 63.51 0.2 1 30 4 4 PRO CB C 32.37 0.2 1 31 4 4 PRO CD C 50.03 0.2 1 32 4 4 PRO CG C 27.2 0.2 1 33 5 5 ALA H H 8.19 0.02 1 34 5 5 ALA HA H 4.4 0.02 1 35 5 5 ALA HB H 1.39 0.02 1 36 5 5 ALA C C 177.77 0.2 1 37 5 5 ALA CA C 52.76 0.2 1 38 5 5 ALA CB C 19.45 0.2 1 39 6 6 ILE H H 7.99 0.02 1 40 6 6 ILE HA H 4.31 0.02 1 41 6 6 ILE HB H 1.88 0.02 1 42 6 6 ILE HD1 H 0.71 0.02 1 43 6 6 ILE HG12 H 1.12 0.02 2 44 6 6 ILE HG13 H 1.35 0.02 2 45 6 6 ILE HG2 H 0.77 0.02 1 46 6 6 ILE C C 176.33 0.2 1 47 6 6 ILE CA C 61.57 0.2 1 48 6 6 ILE CB C 39.27 0.2 1 49 6 6 ILE CD1 C 13.79 0.2 1 50 6 6 ILE CG1 C 27.02 0.2 1 51 6 6 ILE CG2 C 17.82 0.2 1 52 7 7 GLY H H 8.02 0.02 1 53 7 7 GLY HA2 H 4.31 0.02 2 54 7 7 GLY HA3 H 4.31 0.02 2 55 7 7 GLY C C 172.83 0.2 1 56 7 7 GLY CA C 46.01 0.2 1 57 8 8 GLU H H 8.86 0.02 1 58 8 8 GLU HA H 4.7 0.02 1 59 8 8 GLU HB2 H 1.9 0.02 2 60 8 8 GLU HB3 H 2.1 0.02 2 61 8 8 GLU HG2 H 2.33 0.02 2 62 8 8 GLU HG3 H 2.44 0.02 2 63 8 8 GLU C C 173.33 0.2 1 64 8 8 GLU CA C 54.87 0.2 1 65 8 8 GLU CB C 31.84 0.2 1 66 8 8 GLU CG C 35.06 0.2 1 67 9 9 VAL H H 8.03 0.02 1 68 9 9 VAL HA H 4.76 0.02 1 69 9 9 VAL HB H 1.87 0.02 1 70 9 9 VAL HG1 H 0.46 0.02 1 71 9 9 VAL HG2 H 0.58 0.02 1 72 9 9 VAL C C 175.5 0.2 1 73 9 9 VAL CA C 61.5 0.2 1 74 9 9 VAL CB C 33.5 0.2 1 75 9 9 VAL CG1 C 22.36 0.2 2 76 9 9 VAL CG2 C 21.71 0.2 2 77 10 10 ILE H H 9.1 0.02 1 78 10 10 ILE HA H 4.56 0.02 1 79 10 10 ILE HB H 1.74 0.02 1 80 10 10 ILE HD1 H 0.77 0.02 1 81 10 10 ILE HG12 H 1.36 0.02 1 82 10 10 ILE HG13 H 1.36 0.02 1 83 10 10 ILE HG2 H 0.92 0.02 1 84 10 10 ILE C C 175.73 0.2 1 85 10 10 ILE CA C 59.54 0.2 1 86 10 10 ILE CB C 42.1 0.2 1 87 10 10 ILE CD1 C 13.66 0.2 1 88 10 10 ILE CG1 C 26.84 0.2 1 89 10 10 ILE CG2 C 17.59 0.2 1 90 11 11 GLY H H 8.64 0.02 1 91 11 11 GLY HA2 H 3.89 0.02 1 92 11 11 GLY HA3 H 4.45 0.02 2 93 11 11 GLY C C 174.45 0.2 1 94 11 11 GLY CA C 45.91 0.2 1 95 12 12 ILE H H 7.44 0.02 1 96 12 12 ILE HA H 4.5 0.02 1 97 12 12 ILE HB H 1.87 0.02 1 98 12 12 ILE HD1 H 0.59 0.02 1 99 12 12 ILE HG12 H 1.12 0.02 1 100 12 12 ILE HG13 H 1.12 0.02 1 101 12 12 ILE HG2 H 0.76 0.02 1 102 12 12 ILE C C 176.36 0.2 1 103 12 12 ILE CA C 60.01 0.2 1 104 12 12 ILE CB C 40.72 0.2 1 105 12 12 ILE CD1 C 15.25 0.2 1 106 12 12 ILE CG1 C 26.33 0.2 1 107 12 12 ILE CG2 C 19.47 0.2 1 108 13 13 SER H H 8.48 0.02 1 109 13 13 SER HA H 4.88 0.02 1 110 13 13 SER HB2 H 3.94 0.02 2 111 13 13 SER HB3 H 3.94 0.02 2 112 13 13 SER C C 176.73 0.2 1 113 13 13 SER CA C 56.79 0.2 1 114 13 13 SER CB C 63.94 0.2 1 115 14 14 VAL H H 8.35 0.02 1 116 14 14 VAL HA H 3.74 0.02 1 117 14 14 VAL HB H 2.35 0.02 1 118 14 14 VAL HG1 H 0.83 0.02 1 119 14 14 VAL HG2 H 0.91 0.02 1 120 14 14 VAL C C 175.48 0.2 1 121 14 14 VAL CA C 64.76 0.2 1 122 14 14 VAL CB C 30.95 0.2 1 123 14 14 VAL CG1 C 21.69 0.2 2 124 14 14 VAL CG2 C 18.25 0.2 2 125 15 15 ASN H H 7.88 0.02 1 126 15 15 ASN HA H 4.82 0.02 1 127 15 15 ASN HB2 H 2.65 0.02 2 128 15 15 ASN HB3 H 2.94 0.02 2 129 15 15 ASN C C 175.19 0.2 1 130 15 15 ASN CA C 52.67 0.2 1 131 15 15 ASN CB C 39.22 0.2 1 132 16 16 ASP H H 7.39 0.02 1 133 16 16 ASP HA H 4.8 0.02 1 134 16 16 ASP HB2 H 2.89 0.02 2 135 16 16 ASP HB3 H 2.98 0.02 2 136 16 16 ASP CA C 52.35 0.2 1 137 16 16 ASP CB C 42.49 0.2 1 138 17 17 PRO HA H 4.25 0.02 1 139 17 17 PRO HB2 H 2 0.02 2 140 17 17 PRO HB3 H 2.42 0.02 2 141 17 17 PRO HD2 H 4.05 0.02 2 142 17 17 PRO HD3 H 4.08 0.02 2 143 17 17 PRO HG2 H 2.12 0.02 2 144 17 17 PRO HG3 H 2.12 0.02 2 145 17 17 PRO C C 175.48 0.2 1 146 17 17 PRO CA C 65.61 0.2 1 147 17 17 PRO CB C 32.5 0.2 1 148 17 17 PRO CD C 51.59 0.2 1 149 17 17 PRO CG C 27.62 0.2 1 150 18 18 ARG H H 8.44 0.02 1 151 18 18 ARG HA H 4.06 0.02 1 152 18 18 ARG HB2 H 1.93 0.02 2 153 18 18 ARG HB3 H 1.93 0.02 2 154 18 18 ARG HD2 H 3.15 0.02 2 155 18 18 ARG HD3 H 3.27 0.02 2 156 18 18 ARG HG2 H 1.55 0.02 2 157 18 18 ARG HG3 H 1.73 0.02 2 158 18 18 ARG C C 178.99 0.2 1 159 18 18 ARG CA C 58.34 0.2 1 160 18 18 ARG CB C 29.84 0.2 1 161 18 18 ARG CD C 43.25 0.2 1 162 18 18 ARG CG C 26.77 0.2 1 163 19 19 VAL H H 7.39 0.02 1 164 19 19 VAL HA H 3.34 0.02 1 165 19 19 VAL HB H 2.39 0.02 1 166 19 19 VAL HG1 H 0.97 0.02 1 167 19 19 VAL HG2 H 1.19 0.02 1 168 19 19 VAL C C 177.63 0.2 1 169 19 19 VAL CA C 66.81 0.2 1 170 19 19 VAL CB C 31.67 0.2 1 171 19 19 VAL CG1 C 22.87 0.2 2 172 19 19 VAL CG2 C 23.74 0.2 2 173 20 20 LYS H H 7.49 0.02 1 174 20 20 LYS HA H 3.72 0.02 1 175 20 20 LYS HB2 H 1.88 0.02 2 176 20 20 LYS HB3 H 1.88 0.02 2 177 20 20 LYS HD2 H 1.69 0.02 2 178 20 20 LYS HD3 H 1.69 0.02 2 179 20 20 LYS HE2 H 2.93 0.02 2 180 20 20 LYS HE3 H 2.93 0.02 2 181 20 20 LYS HG2 H 1.3 0.02 2 182 20 20 LYS HG3 H 1.42 0.02 2 183 20 20 LYS C C 178.36 0.2 1 184 20 20 LYS CA C 60.74 0.2 1 185 20 20 LYS CB C 32.03 0.2 1 186 20 20 LYS CD C 29.63 0.2 1 187 20 20 LYS CE C 42.15 0.2 1 188 20 20 LYS CG C 25.7 0.2 1 189 21 21 GLU H H 7.61 0.02 1 190 21 21 GLU HA H 4.04 0.02 1 191 21 21 GLU HB2 H 2.09 0.02 2 192 21 21 GLU HB3 H 2.23 0.02 2 193 21 21 GLU HG2 H 2.42 0.02 2 194 21 21 GLU HG3 H 2.6 0.02 2 195 21 21 GLU CA C 58.82 0.2 1 196 21 21 GLU CB C 28.14 0.2 1 197 21 21 GLU CG C 33.53 0.2 1 198 22 22 ILE H H 7.94 0.02 1 199 22 22 ILE HA H 3.49 0.02 1 200 22 22 ILE HB H 1.71 0.02 1 201 22 22 ILE HD1 H -0.15 0.02 1 202 22 22 ILE HG12 H 0.81 0.02 2 203 22 22 ILE HG13 H 0.91 0.02 2 204 22 22 ILE HG2 H 0.55 0.02 1 205 22 22 ILE CA C 64.95 0.2 1 206 22 22 ILE CB C 36.83 0.2 1 207 22 22 ILE CD1 C 11.27 0.2 1 208 22 22 ILE CG1 C 28.91 0.2 1 209 22 22 ILE CG2 C 17.45 0.2 1 210 23 23 ALA H H 8.21 0.02 1 211 23 23 ALA HA H 3.77 0.02 1 212 23 23 ALA HB H 1.42 0.02 1 213 23 23 ALA CA C 55.77 0.2 1 214 23 23 ALA CB C 20.23 0.2 1 215 24 24 GLU H H 8.31 0.02 1 216 24 24 GLU HA H 4.01 0.02 1 217 24 24 GLU HB2 H 2.08 0.02 2 218 24 24 GLU HB3 H 2.19 0.02 2 219 24 24 GLU HG2 H 2.49 0.02 2 220 24 24 GLU HG3 H 2.63 0.02 2 221 24 24 GLU CA C 59.25 0.2 1 222 24 24 GLU CB C 28.18 0.2 1 223 24 24 GLU CG C 34.25 0.2 1 224 25 25 PHE H H 8.16 0.02 1 225 25 25 PHE HA H 4.14 0.02 1 226 25 25 PHE HB2 H 3.21 0.02 2 227 25 25 PHE HB3 H 3.34 0.02 2 228 25 25 PHE HD1 H 7.13 0.02 3 229 25 25 PHE HD2 H 7.13 0.02 3 230 25 25 PHE HE1 H 6.82 0.02 3 231 25 25 PHE HE2 H 6.82 0.02 3 232 25 25 PHE CA C 61.51 0.2 1 233 25 25 PHE CB C 38.68 0.2 1 234 25 25 PHE CD1 C 132.32 0.2 3 235 25 25 PHE CD2 C 132.32 0.2 3 236 25 25 PHE CE1 C 131.63 0.2 3 237 25 25 PHE CE2 C 131.63 0.2 3 238 26 26 ALA H H 8.11 0.02 1 239 26 26 ALA HA H 3.63 0.02 1 240 26 26 ALA HB H 1.5 0.02 1 241 26 26 ALA CA C 55.51 0.2 1 242 26 26 ALA CB C 19.04 0.2 1 243 27 27 LEU H H 7.51 0.02 1 244 27 27 LEU HA H 3.82 0.02 1 245 27 27 LEU HB2 H 1.46 0.02 2 246 27 27 LEU HB3 H 1.79 0.02 2 247 27 27 LEU HD1 H 0.54 0.02 1 248 27 27 LEU HD2 H 0.69 0.02 1 249 27 27 LEU HG H 1.83 0.02 1 250 27 27 LEU CA C 57.98 0.2 1 251 27 27 LEU CB C 41.17 0.2 1 252 27 27 LEU CD1 C 23.2 0.2 2 253 27 27 LEU CD2 C 26.72 0.2 2 254 27 27 LEU CG C 26.52 0.2 1 255 28 28 LYS H H 7.98 0.02 1 256 28 28 LYS HA H 4.05 0.02 1 257 28 28 LYS HB2 H 1.8 0.02 2 258 28 28 LYS HB3 H 1.8 0.02 2 259 28 28 LYS HD2 H 1.66 0.02 2 260 28 28 LYS HD3 H 1.66 0.02 2 261 28 28 LYS HE2 H 2.97 0.02 2 262 28 28 LYS HE3 H 2.97 0.02 2 263 28 28 LYS HG2 H 1.4 0.02 2 264 28 28 LYS HG3 H 1.47 0.02 2 265 28 28 LYS CA C 58.56 0.2 1 266 28 28 LYS CB C 32.4 0.2 1 267 28 28 LYS CD C 29.28 0.2 1 268 28 28 LYS CE C 42.34 0.2 1 269 28 28 LYS CG C 25.28 0.2 1 270 29 29 GLN H H 7.69 0.02 1 271 29 29 GLN HA H 3.87 0.02 1 272 29 29 GLN HB2 H 1.61 0.02 2 273 29 29 GLN HB3 H 1.86 0.02 2 274 29 29 GLN HG2 H 1.86 0.02 2 275 29 29 GLN HG3 H 1.86 0.02 2 276 29 29 GLN CA C 56.45 0.2 1 277 29 29 GLN CB C 28.56 0.2 1 278 29 29 GLN CG C 33.77 0.2 1 279 30 30 HIS H H 7.5 0.02 1 280 30 30 HIS HA H 4.38 0.02 1 281 30 30 HIS HB2 H 2.25 0.02 2 282 30 30 HIS HB3 H 2.87 0.02 2 283 30 30 HIS HD2 H 6.5 0.02 1 284 30 30 HIS HE1 H 8.68 0.02 1 285 30 30 HIS CA C 55.75 0.2 1 286 30 30 HIS CB C 28.06 0.2 1 287 30 30 HIS CD2 C 119.5 0.2 1 288 30 30 HIS CE1 C 136.75 0.2 1 289 31 31 ALA H H 7.59 0.02 1 290 31 31 ALA HA H 4.08 0.02 1 291 31 31 ALA HB H 1.3 0.02 1 292 31 31 ALA C C 177.99 0.2 1 293 31 31 ALA CA C 53.86 0.2 1 294 31 31 ALA CB C 19.07 0.2 1 295 32 32 GLU H H 8.32 0.02 1 296 32 32 GLU HA H 4.09 0.02 1 297 32 32 GLU HB2 H 1.9 0.02 2 298 32 32 GLU HB3 H 2.02 0.02 2 299 32 32 GLU HG2 H 2.35 0.02 2 300 32 32 GLU HG3 H 2.35 0.02 2 301 32 32 GLU C C 176.38 0.2 1 302 32 32 GLU CA C 57.94 0.2 1 303 32 32 GLU CB C 27.87 0.2 1 304 32 32 GLU CG C 33.49 0.2 1 305 33 33 GLN H H 7.79 0.02 1 306 33 33 GLN HA H 4.3 0.02 1 307 33 33 GLN HB2 H 2.09 0.02 2 308 33 33 GLN HB3 H 1.96 0.02 2 309 33 33 GLN HG2 H 2.31 0.02 2 310 33 33 GLN HG3 H 2.31 0.02 2 311 33 33 GLN C C 175.48 0.2 1 312 33 33 GLN CA C 56.44 0.2 1 313 33 33 GLN CB C 30.05 0.2 1 314 33 33 GLN CG C 34.44 0.2 1 315 34 34 ASN H H 8.39 0.02 1 316 34 34 ASN HA H 4.51 0.02 1 317 34 34 ASN HB2 H 2.79 0.02 2 318 34 34 ASN HB3 H 2.88 0.02 2 319 34 34 ASN C C 174.38 0.2 1 320 34 34 ASN CA C 54.5 0.2 1 321 34 34 ASN CB C 38.77 0.2 1 322 35 35 LEU H H 7.87 0.02 1 323 35 35 LEU HA H 4.59 0.02 1 324 35 35 LEU HB2 H 1.01 0.02 2 325 35 35 LEU HB3 H 1.54 0.02 2 326 35 35 LEU HD1 H 0.55 0.02 1 327 35 35 LEU HD2 H 0.52 0.02 1 328 35 35 LEU HG H 1.39 0.02 1 329 35 35 LEU C C 175.69 0.2 1 330 35 35 LEU CA C 54.43 0.2 1 331 35 35 LEU CB C 45.65 0.2 1 332 35 35 LEU CD1 C 23.15 0.2 2 333 35 35 LEU CD2 C 25.62 0.2 2 334 35 35 LEU CG C 26.63 0.2 1 335 36 36 ILE H H 8.89 0.02 1 336 36 36 ILE HA H 4.12 0.02 1 337 36 36 ILE HB H 1.53 0.02 1 338 36 36 ILE HD1 H 0.57 0.02 1 339 36 36 ILE HG12 H 0.89 0.02 2 340 36 36 ILE HG13 H 1.36 0.02 2 341 36 36 ILE HG2 H 0.76 0.02 1 342 36 36 ILE C C 176.31 0.2 1 343 36 36 ILE CA C 59.99 0.2 1 344 36 36 ILE CB C 41.01 0.2 1 345 36 36 ILE CD1 C 13.64 0.2 1 346 36 36 ILE CG1 C 27.08 0.2 1 347 36 36 ILE CG2 C 17.44 0.2 1 348 37 37 LEU H H 8.62 0.02 1 349 37 37 LEU HA H 4.01 0.02 1 350 37 37 LEU HB2 H 1.26 0.02 2 351 37 37 LEU HB3 H 1.95 0.02 2 352 37 37 LEU HD1 H 0.96 0.02 1 353 37 37 LEU HD2 H 0.96 0.02 1 354 37 37 LEU HG H 0.86 0.02 1 355 37 37 LEU C C 175.43 0.2 1 356 37 37 LEU CA C 56.33 0.2 1 357 37 37 LEU CB C 42.39 0.2 1 358 37 37 LEU CD1 C 24.27 0.2 2 359 37 37 LEU CD2 C 24.41 0.2 2 360 37 37 LEU CG C 27.41 0.2 1 361 38 38 ALA H H 9.07 0.02 1 362 38 38 ALA HA H 4.64 0.02 1 363 38 38 ALA HB H 1.18 0.02 1 364 38 38 ALA C C 177.63 0.2 1 365 38 38 ALA CA C 52.31 0.2 1 366 38 38 ALA CB C 19.89 0.2 1 367 39 39 GLY H H 7.38 0.02 1 368 39 39 GLY HA2 H 3.91 0.02 2 369 39 39 GLY HA3 H 4.23 0.02 2 370 39 39 GLY C C 171.36 0.2 1 371 39 39 GLY CA C 45.87 0.2 1 372 40 40 VAL H H 8.57 0.02 1 373 40 40 VAL HA H 4.19 0.02 1 374 40 40 VAL HB H 2.15 0.02 1 375 40 40 VAL HG1 H 0.86 0.02 1 376 40 40 VAL HG2 H 0.88 0.02 1 377 40 40 VAL C C 175.01 0.2 1 378 40 40 VAL CA C 63.12 0.2 1 379 40 40 VAL CB C 32.17 0.2 1 380 40 40 VAL CG1 C 22.09 0.2 2 381 40 40 VAL CG2 C 21.96 0.2 2 382 41 41 ASP H H 9.08 0.02 1 383 41 41 ASP HA H 4.83 0.02 1 384 41 41 ASP HB2 H 2.4 0.02 2 385 41 41 ASP HB3 H 2.77 0.02 2 386 41 41 ASP C C 174.66 0.2 1 387 41 41 ASP CA C 55.63 0.2 1 388 41 41 ASP CB C 40.86 0.2 1 389 42 42 ALA H H 8.01 0.02 1 390 42 42 ALA HA H 4.45 0.02 1 391 42 42 ALA HB H 1.25 0.02 1 392 42 42 ALA C C 175.19 0.2 1 393 42 42 ALA CA C 51.86 0.2 1 394 42 42 ALA CB C 22.35 0.2 1 395 43 43 GLY H H 8.49 0.02 1 396 43 43 GLY HA2 H 3.96 0.02 2 397 43 43 GLY HA3 H 4.65 0.02 2 398 43 43 GLY C C 171.59 0.2 1 399 43 43 GLY CA C 46.77 0.2 1 400 44 44 GLN H H 9.01 0.02 1 401 44 44 GLN HA H 5.16 0.02 1 402 44 44 GLN HB2 H 1.73 0.02 2 403 44 44 GLN HB3 H 2.15 0.02 2 404 44 44 GLN HG2 H 1.99 0.02 2 405 44 44 GLN HG3 H 1.99 0.02 2 406 44 44 GLN C C 174.05 0.2 1 407 44 44 GLN CA C 54.91 0.2 1 408 44 44 GLN CB C 33.5 0.2 1 409 44 44 GLN CG C 33.82 0.2 1 410 45 45 ILE H H 9.16 0.02 1 411 45 45 ILE HA H 4.57 0.02 1 412 45 45 ILE HB H 1.26 0.02 1 413 45 45 ILE HD1 H 0.56 0.02 1 414 45 45 ILE HG12 H 1.03 0.02 1 415 45 45 ILE HG13 H 1.03 0.02 1 416 45 45 ILE HG2 H 0.36 0.02 1 417 45 45 ILE C C 174.66 0.2 1 418 45 45 ILE CA C 59.94 0.2 1 419 45 45 ILE CB C 40.48 0.2 1 420 45 45 ILE CD1 C 14.63 0.2 1 421 45 45 ILE CG1 C 27.55 0.2 1 422 45 45 ILE CG2 C 17.2 0.2 1 423 46 46 ILE H H 9.27 0.02 1 424 46 46 ILE HA H 4.59 0.02 1 425 46 46 ILE HB H 1.63 0.02 1 426 46 46 ILE HG12 H 1.05 0.02 1 427 46 46 ILE HG13 H 1.05 0.02 1 428 46 46 ILE HG2 H 0.15 0.02 1 429 46 46 ILE C C 174.92 0.2 1 430 46 46 ILE CA C 60.87 0.2 1 431 46 46 ILE CB C 40.96 0.2 1 432 46 46 ILE CD1 C 17.26 0.2 1 433 46 46 ILE CG1 C 31.8 0.2 1 434 46 46 ILE CG2 C 21.57 0.2 1 435 47 47 LYS H H 8.47 0.02 1 436 47 47 LYS HA H 5.03 0.02 1 437 47 47 LYS HB2 H 1.65 0.02 2 438 47 47 LYS HB3 H 1.89 0.02 2 439 47 47 LYS HD2 H 1.68 0.02 2 440 47 47 LYS HD3 H 1.68 0.02 2 441 47 47 LYS HE2 H 2.94 0.02 2 442 47 47 LYS HE3 H 2.94 0.02 2 443 47 47 LYS HG2 H 1.44 0.02 2 444 47 47 LYS HG3 H 1.44 0.02 2 445 47 47 LYS C C 175.55 0.2 1 446 47 47 LYS CA C 55.13 0.2 1 447 47 47 LYS CB C 35.45 0.2 1 448 47 47 LYS CD C 29.5 0.2 1 449 47 47 LYS CE C 42.26 0.2 1 450 47 47 LYS CG C 24.17 0.2 1 451 48 48 GLY H H 8.62 0.02 1 452 48 48 GLY HA2 H 3.41 0.02 2 453 48 48 GLY HA3 H 3.78 0.02 2 454 48 48 GLY C C 172.24 0.2 1 455 48 48 GLY CA C 45.79 0.2 1 456 49 49 ILE H H 7.28 0.02 1 457 49 49 ILE HA H 3.65 0.02 1 458 49 49 ILE HB H 1.73 0.02 1 459 49 49 ILE HD1 H 0.76 0.02 1 460 49 49 ILE HG2 H 0.91 0.02 1 461 49 49 ILE CA C 59.97 0.2 1 462 49 49 ILE CB C 39.1 0.2 1 463 49 49 ILE CD1 C 13.77 0.2 1 464 49 49 ILE CG1 C 26.25 0.2 1 465 49 49 ILE CG2 C 17.74 0.2 1 466 50 50 PRO HA H 4.49 0.02 1 467 50 50 PRO HB2 H 1.42 0.02 2 468 50 50 PRO HB3 H 2.12 0.02 2 469 50 50 PRO HD2 H 3.44 0.02 2 470 50 50 PRO HD3 H 3.64 0.02 2 471 50 50 PRO HG2 H 1.23 0.02 2 472 50 50 PRO HG3 H 1.86 0.02 2 473 50 50 PRO C C 177.34 0.2 1 474 50 50 PRO CA C 63.53 0.2 1 475 50 50 PRO CB C 34.83 0.2 1 476 50 50 PRO CD C 50.46 0.2 1 477 50 50 PRO CG C 24.56 0.2 1 478 51 51 HIS H H 8.61 0.02 1 479 51 51 HIS HA H 4.94 0.02 1 480 51 51 HIS HB2 H 3.67 0.02 2 481 51 51 HIS HB3 H 3.67 0.02 2 482 51 51 HIS C C 173.85 0.2 1 483 51 51 HIS CA C 56.21 0.2 1 484 51 51 HIS CB C 29.73 0.2 1 485 51 51 HIS CD2 C 120.29 0.2 1 486 52 52 TRP H H 8.03 0.02 1 487 52 52 TRP HA H 4.3 0.02 1 488 52 52 TRP HB2 H 3.33 0.02 2 489 52 52 TRP HB3 H 3.33 0.02 2 490 52 52 TRP HD1 H 7.04 0.02 1 491 52 52 TRP HE1 H 10.09 0.02 1 492 52 52 TRP HE3 H 7.35 0.02 1 493 52 52 TRP HH2 H 7.09 0.02 1 494 52 52 TRP HZ2 H 7.43 0.02 1 495 52 52 TRP HZ3 H 6.99 0.02 1 496 52 52 TRP C C 175.22 0.2 1 497 52 52 TRP CA C 58.46 0.2 1 498 52 52 TRP CB C 26.67 0.2 1 499 52 52 TRP CD1 C 127.46 0.2 1 500 52 52 TRP CE3 C 120.11 0.2 1 501 52 52 TRP CH2 C 124.55 0.2 1 502 52 52 TRP CZ2 C 115.23 0.2 1 503 52 52 TRP CZ3 C 121.94 0.2 1 504 53 53 ASP H H 7.48 0.02 1 505 53 53 ASP HA H 4.84 0.02 1 506 53 53 ASP HB2 H 2.51 0.02 2 507 53 53 ASP HB3 H 2.51 0.02 2 508 53 53 ASP C C 174.69 0.2 1 509 53 53 ASP CA C 54.64 0.2 1 510 53 53 ASP CB C 41.63 0.2 1 511 54 54 ASN H H 8.28 0.02 1 512 54 54 ASN HA H 5.05 0.02 1 513 54 54 ASN HB2 H 2.11 0.02 2 514 54 54 ASN HB3 H 3.01 0.02 2 515 54 54 ASN C C 174.03 0.2 1 516 54 54 ASN CA C 53.11 0.2 1 517 54 54 ASN CB C 41.45 0.2 1 518 55 55 TYR H H 9.29 0.02 1 519 55 55 TYR HA H 5.03 0.02 1 520 55 55 TYR HB2 H 2.33 0.02 2 521 55 55 TYR HB3 H 3.13 0.02 2 522 55 55 TYR HD1 H 6.82 0.02 3 523 55 55 TYR HD2 H 6.82 0.02 3 524 55 55 TYR HE1 H 6.66 0.02 3 525 55 55 TYR HE2 H 6.66 0.02 3 526 55 55 TYR C C 175.31 0.2 1 527 55 55 TYR CA C 57.92 0.2 1 528 55 55 TYR CB C 40.2 0.2 1 529 55 55 TYR CD1 C 133.02 0.2 3 530 55 55 TYR CD2 C 133.02 0.2 3 531 55 55 TYR CE1 C 118.33 0.2 3 532 55 55 TYR CE2 C 118.33 0.2 3 533 56 56 TYR H H 9.77 0.02 1 534 56 56 TYR HA H 4.63 0.02 1 535 56 56 TYR HB2 H 2.4 0.02 2 536 56 56 TYR HB3 H 3.06 0.02 2 537 56 56 TYR HD1 H 6.82 0.02 3 538 56 56 TYR HD2 H 6.82 0.02 3 539 56 56 TYR HE1 H 6.58 0.02 3 540 56 56 TYR HE2 H 6.58 0.02 3 541 56 56 TYR C C 174.71 0.2 1 542 56 56 TYR CA C 57.97 0.2 1 543 56 56 TYR CB C 40.31 0.2 1 544 56 56 TYR CD1 C 132.4 0.2 3 545 56 56 TYR CD2 C 132.4 0.2 3 546 56 56 TYR CE1 C 118.48 0.2 3 547 56 56 TYR CE2 C 118.48 0.2 3 548 57 57 ASN H H 9.24 0.02 1 549 57 57 ASN HA H 5.61 0.02 1 550 57 57 ASN HB2 H 2.09 0.02 2 551 57 57 ASN HB3 H 2.61 0.02 2 552 57 57 ASN C C 173.17 0.2 1 553 57 57 ASN CA C 52.53 0.2 1 554 57 57 ASN CB C 42.46 0.2 1 555 58 58 LEU H H 8.84 0.02 1 556 58 58 LEU HA H 5.23 0.02 1 557 58 58 LEU HB2 H 1.3 0.02 2 558 58 58 LEU HB3 H 1.71 0.02 2 559 58 58 LEU HD1 H 0.74 0.02 1 560 58 58 LEU HD2 H 0.95 0.02 1 561 58 58 LEU HG H 1.56 0.02 1 562 58 58 LEU C C 175.64 0.2 1 563 58 58 LEU CA C 53.1 0.2 1 564 58 58 LEU CB C 46.18 0.2 1 565 58 58 LEU CD1 C 26.41 0.2 2 566 58 58 LEU CD2 C 24.53 0.2 2 567 58 58 LEU CG C 26.24 0.2 1 568 59 59 ILE H H 8.59 0.02 1 569 59 59 ILE HA H 5.16 0.02 1 570 59 59 ILE HB H 1.88 0.02 1 571 59 59 ILE HD1 H 0.7 0.02 1 572 59 59 ILE HG12 H 1.02 0.02 2 573 59 59 ILE HG13 H 1.3 0.02 2 574 59 59 ILE HG2 H 0.81 0.02 1 575 59 59 ILE C C 175.48 0.2 1 576 59 59 ILE CA C 58.5 0.2 1 577 59 59 ILE CB C 36.51 0.2 1 578 59 59 ILE CD1 C 10.09 0.2 1 579 59 59 ILE CG1 C 26.94 0.2 1 580 59 59 ILE CG2 C 17.73 0.2 1 581 60 60 LEU H H 9.45 0.02 1 582 60 60 LEU HA H 5.21 0.02 1 583 60 60 LEU HB2 H 1.49 0.02 2 584 60 60 LEU HB3 H 1.8 0.02 2 585 60 60 LEU HD1 H 0.79 0.02 1 586 60 60 LEU HD2 H 0.86 0.02 1 587 60 60 LEU HG H 1.72 0.02 1 588 60 60 LEU C C 175.41 0.2 1 589 60 60 LEU CA C 53.09 0.2 1 590 60 60 LEU CB C 45.71 0.2 1 591 60 60 LEU CD1 C 26.45 0.2 2 592 60 60 LEU CD2 C 27.31 0.2 2 593 60 60 LEU CG C 26.49 0.2 1 594 61 61 SER H H 8.88 0.02 1 595 61 61 SER HA H 5.54 0.02 1 596 61 61 SER HB2 H 3.59 0.02 2 597 61 61 SER HB3 H 3.59 0.02 2 598 61 61 SER C C 174.08 0.2 1 599 61 61 SER CA C 56.99 0.2 1 600 61 61 SER CB C 64.98 0.2 1 601 62 62 ALA H H 9.55 0.02 1 602 62 62 ALA HA H 5.3 0.02 1 603 62 62 ALA HB H 1.22 0.02 1 604 62 62 ALA C C 175.41 0.2 1 605 62 62 ALA CA C 51.53 0.2 1 606 62 62 ALA CB C 23.93 0.2 1 607 63 63 LYS H H 8.75 0.02 1 608 63 63 LYS HA H 4.96 0.02 1 609 63 63 LYS HB2 H 1.6 0.02 2 610 63 63 LYS HB3 H 1.84 0.02 2 611 63 63 LYS HD2 H 1.62 0.02 2 612 63 63 LYS HD3 H 1.7 0.02 2 613 63 63 LYS HE2 H 2.81 0.02 2 614 63 63 LYS HE3 H 2.81 0.02 2 615 63 63 LYS HG2 H 1.08 0.02 2 616 63 63 LYS HG3 H 1.08 0.02 2 617 63 63 LYS C C 175.26 0.2 1 618 63 63 LYS CA C 54.61 0.2 1 619 63 63 LYS CB C 36.94 0.2 1 620 63 63 LYS CD C 29.84 0.2 1 621 63 63 LYS CE C 42.76 0.2 1 622 63 63 LYS CG C 24.75 0.2 1 623 64 64 HIS H H 8.94 0.02 1 624 64 64 HIS HA H 5.04 0.02 1 625 64 64 HIS HB2 H 3.27 0.02 2 626 64 64 HIS HB3 H 3.4 0.02 2 627 64 64 HIS HD2 H 7.44 0.02 1 628 64 64 HIS HE1 H 8.64 0.02 1 629 64 64 HIS C C 173.68 0.2 1 630 64 64 HIS CA C 56.71 0.2 1 631 64 64 HIS CB C 29.34 0.2 1 632 64 64 HIS CD2 C 120.77 0.2 1 633 64 64 HIS CE1 C 137.08 0.2 1 634 65 65 SER H H 7.47 0.02 1 635 65 65 SER HA H 4.72 0.02 1 636 65 65 SER HB2 H 3.66 0.02 2 637 65 65 SER HB3 H 3.92 0.02 2 638 65 65 SER CA C 56.22 0.2 1 639 65 65 SER CB C 64.25 0.2 1 640 66 66 PRO HA H 4.07 0.02 1 641 66 66 PRO HB2 H 1.48 0.02 2 642 66 66 PRO HB3 H 2.27 0.02 2 643 66 66 PRO HD2 H 3.68 0.02 2 644 66 66 PRO HD3 H 3.68 0.02 2 645 66 66 PRO HG2 H 1.86 0.02 2 646 66 66 PRO HG3 H 1.89 0.02 2 647 66 66 PRO C C 177.29 0.2 1 648 66 66 PRO CA C 65.82 0.2 1 649 66 66 PRO CB C 32.68 0.2 1 650 66 66 PRO CD C 51.15 0.2 1 651 66 66 PRO CG C 27.72 0.2 1 652 67 67 HIS H H 8.06 0.02 1 653 67 67 HIS HA H 4.79 0.02 1 654 67 67 HIS HB2 H 3.12 0.02 2 655 67 67 HIS HB3 H 3.37 0.02 2 656 67 67 HIS HD2 H 7.25 0.02 1 657 67 67 HIS HE1 H 8.78 0.02 1 658 67 67 HIS C C 174.27 0.2 1 659 67 67 HIS CA C 54.81 0.2 1 660 67 67 HIS CB C 28.45 0.2 1 661 67 67 HIS CD2 C 120.02 0.2 1 662 67 67 HIS CE1 C 136.61 0.2 1 663 68 68 GLU H H 7.14 0.02 1 664 68 68 GLU HA H 4.37 0.02 1 665 68 68 GLU HB2 H 1.97 0.02 2 666 68 68 GLU HB3 H 2.15 0.02 2 667 68 68 GLU HG2 H 2.3 0.02 2 668 68 68 GLU HG3 H 2.49 0.02 2 669 68 68 GLU C C 175.69 0.2 1 670 68 68 GLU CA C 55.13 0.2 1 671 68 68 GLU CB C 32.17 0.2 1 672 68 68 GLU CG C 35.53 0.2 1 673 69 69 PHE H H 7.98 0.02 1 674 69 69 PHE HA H 4.67 0.02 1 675 69 69 PHE HB2 H 2.91 0.02 2 676 69 69 PHE HB3 H 3.16 0.02 2 677 69 69 PHE HD1 H 7.38 0.02 3 678 69 69 PHE HD2 H 7.38 0.02 3 679 69 69 PHE HE1 H 7.34 0.02 3 680 69 69 PHE HE2 H 7.34 0.02 3 681 69 69 PHE C C 176.71 0.2 1 682 69 69 PHE CA C 57.33 0.2 1 683 69 69 PHE CB C 39.36 0.2 1 684 69 69 PHE CD1 C 131.57 0.2 3 685 69 69 PHE CD2 C 131.57 0.2 3 686 69 69 PHE CE1 C 131.57 0.2 3 687 69 69 PHE CE2 C 131.57 0.2 3 688 70 70 SER H H 8.36 0.02 1 689 70 70 SER HA H 4.21 0.02 1 690 70 70 SER HB2 H 3.43 0.02 2 691 70 70 SER HB3 H 3.56 0.02 2 692 70 70 SER C C 172.47 0.2 1 693 70 70 SER CA C 59.02 0.2 1 694 70 70 SER CB C 64.78 0.2 1 695 71 71 LYS H H 8.16 0.02 1 696 71 71 LYS HA H 4.18 0.02 1 697 71 71 LYS HB2 H 1.25 0.02 2 698 71 71 LYS HB3 H 1.45 0.02 2 699 71 71 LYS HD2 H 0.72 0.02 2 700 71 71 LYS HD3 H 0.72 0.02 2 701 71 71 LYS HE2 H 2.4 0.02 2 702 71 71 LYS HE3 H 2.44 0.02 2 703 71 71 LYS HG2 H 0.96 0.02 2 704 71 71 LYS HG3 H 0.96 0.02 2 705 71 71 LYS C C 174.98 0.2 1 706 71 71 LYS CA C 54.53 0.2 1 707 71 71 LYS CB C 36.2 0.2 1 708 71 71 LYS CD C 28.4 0.2 1 709 71 71 LYS CE C 42.46 0.2 1 710 71 71 LYS CG C 24.8 0.2 1 711 72 72 PHE H H 8.29 0.02 1 712 72 72 PHE HA H 5.6 0.02 1 713 72 72 PHE HB2 H 2.72 0.02 2 714 72 72 PHE HB3 H 2.72 0.02 2 715 72 72 PHE HD1 H 7.07 0.02 3 716 72 72 PHE HD2 H 7.07 0.02 3 717 72 72 PHE HE1 H 7.01 0.02 3 718 72 72 PHE HE2 H 7.01 0.02 3 719 72 72 PHE C C 175.29 0.2 1 720 72 72 PHE CA C 57.38 0.2 1 721 72 72 PHE CB C 42.83 0.2 1 722 72 72 PHE CD1 C 132.39 0.2 3 723 72 72 PHE CD2 C 132.39 0.2 3 724 72 72 PHE CE1 C 131.3 0.2 3 725 72 72 PHE CE2 C 131.3 0.2 3 726 73 73 TYR H H 9.02 0.02 1 727 73 73 TYR HA H 4.64 0.02 1 728 73 73 TYR HB2 H 1.9 0.02 2 729 73 73 TYR HB3 H 2.16 0.02 2 730 73 73 TYR HD1 H 6.54 0.02 3 731 73 73 TYR HD2 H 6.54 0.02 3 732 73 73 TYR HE1 H 6.69 0.02 3 733 73 73 TYR HE2 H 6.69 0.02 3 734 73 73 TYR C C 174.54 0.2 1 735 73 73 TYR CA C 57.03 0.2 1 736 73 73 TYR CB C 42.57 0.2 1 737 73 73 TYR CD1 C 133.98 0.2 3 738 73 73 TYR CD2 C 133.98 0.2 3 739 73 73 TYR CE1 C 117.76 0.2 3 740 73 73 TYR CE2 C 117.76 0.2 3 741 74 74 ASN H H 9.08 0.02 1 742 74 74 ASN HA H 5.49 0.02 1 743 74 74 ASN HB2 H 2.18 0.02 2 744 74 74 ASN HB3 H 2.39 0.02 2 745 74 74 ASN C C 174.03 0.2 1 746 74 74 ASN CA C 52.35 0.2 1 747 74 74 ASN CB C 42.72 0.2 1 748 75 75 VAL H H 8.89 0.02 1 749 75 75 VAL HA H 5.11 0.02 1 750 75 75 VAL HB H 2.02 0.02 1 751 75 75 VAL HG1 H 0.7 0.02 1 752 75 75 VAL HG2 H 0.73 0.02 1 753 75 75 VAL C C 174.54 0.2 1 754 75 75 VAL CA C 58.84 0.2 1 755 75 75 VAL CB C 35.24 0.2 1 756 75 75 VAL CG1 C 22.52 0.2 2 757 75 75 VAL CG2 C 20.63 0.2 2 758 76 76 VAL H H 8.6 0.02 1 759 76 76 VAL HA H 5.51 0.02 1 760 76 76 VAL HB H 1.89 0.02 1 761 76 76 VAL HG1 H 0.89 0.02 1 762 76 76 VAL HG2 H 0.92 0.02 1 763 76 76 VAL C C 175.89 0.2 1 764 76 76 VAL CA C 61.11 0.2 1 765 76 76 VAL CB C 34.19 0.2 1 766 76 76 VAL CG1 C 22.32 0.2 2 767 76 76 VAL CG2 C 21.84 0.2 2 768 77 77 VAL H H 9.34 0.02 1 769 77 77 VAL HA H 4.91 0.02 1 770 77 77 VAL HB H 1.87 0.02 1 771 77 77 VAL HG1 H 0.93 0.02 1 772 77 77 VAL HG2 H 1.085 0.02 1 773 77 77 VAL C C 173.59 0.2 1 774 77 77 VAL CA C 60.95 0.2 1 775 77 77 VAL CB C 36.6 0.2 1 776 77 77 VAL CG1 C 22.8 0.2 2 777 77 77 VAL CG2 C 22.12 0.2 2 778 78 78 LEU H H 9.31 0.02 1 779 78 78 LEU HA H 4.49 0.02 1 780 78 78 LEU HB2 H 1.13 0.02 2 781 78 78 LEU HB3 H 1.6 0.02 2 782 78 78 LEU HD1 H 0.13 0.02 1 783 78 78 LEU HD2 H 1.03 0.02 1 784 78 78 LEU HG H 0.65 0.02 1 785 78 78 LEU C C 174.06 0.2 1 786 78 78 LEU CA C 54.33 0.2 1 787 78 78 LEU CB C 44.54 0.2 1 788 78 78 LEU CD1 C 22.81 0.2 2 789 78 78 LEU CD2 C 27.33 0.2 2 790 78 78 LEU CG C 26 0.2 1 791 79 79 GLU H H 9.24 0.02 1 792 79 79 GLU HA H 5.1 0.02 1 793 79 79 GLU HB2 H 1.52 0.02 2 794 79 79 GLU HB3 H 2.45 0.02 2 795 79 79 GLU HG2 H 2.06 0.02 2 796 79 79 GLU HG3 H 2.06 0.02 2 797 79 79 GLU C C 174.87 0.2 1 798 79 79 GLU CA C 54.08 0.2 1 799 79 79 GLU CB C 32.06 0.2 1 800 79 79 GLU CG C 33.87 0.2 1 801 80 80 LYS H H 8.63 0.02 1 802 80 80 LYS HA H 4.28 0.02 1 803 80 80 LYS HB2 H 1.76 0.02 2 804 80 80 LYS HB3 H 1.9 0.02 2 805 80 80 LYS HD2 H 1.65 0.02 2 806 80 80 LYS HD3 H 1.65 0.02 2 807 80 80 LYS HE2 H 2.89 0.02 2 808 80 80 LYS HE3 H 2.89 0.02 2 809 80 80 LYS HG2 H 1.41 0.02 2 810 80 80 LYS HG3 H 1.49 0.02 2 811 80 80 LYS C C 177.52 0.2 1 812 80 80 LYS CA C 56.65 0.2 1 813 80 80 LYS CB C 32.93 0.2 1 814 80 80 LYS CD C 29.47 0.2 1 815 80 80 LYS CE C 42.08 0.2 1 816 80 80 LYS CG C 25.44 0.2 1 817 81 81 ALA H H 9.11 0.02 1 818 81 81 ALA HA H 4.18 0.02 1 819 81 81 ALA HB H 1.49 0.02 1 820 81 81 ALA C C 176.31 0.2 1 821 81 81 ALA CA C 54.71 0.2 1 822 81 81 ALA CB C 19.02 0.2 1 823 82 82 SER H H 8.12 0.02 1 824 82 82 SER HA H 4.09 0.02 1 825 82 82 SER HB2 H 3.75 0.02 2 826 82 82 SER HB3 H 3.82 0.02 2 827 82 82 SER C C 176.12 0.2 1 828 82 82 SER CA C 60.45 0.2 1 829 82 82 SER CB C 62.64 0.2 1 830 83 83 ASP H H 7.19 0.02 1 831 83 83 ASP HA H 4.7 0.02 1 832 83 83 ASP HB2 H 2.6 0.02 2 833 83 83 ASP HB3 H 3.03 0.02 2 834 83 83 ASP C C 175.71 0.2 1 835 83 83 ASP CA C 53.01 0.2 1 836 83 83 ASP CB C 40.44 0.2 1 837 84 84 ASN H H 8.16 0.02 1 838 84 84 ASN HA H 4.46 0.02 1 839 84 84 ASN HB2 H 2.83 0.02 2 840 84 84 ASN HB3 H 2.98 0.02 2 841 84 84 ASN C C 174.12 0.2 1 842 84 84 ASN CA C 55.13 0.2 1 843 84 84 ASN CB C 37.99 0.2 1 844 85 85 SER H H 7.92 0.02 1 845 85 85 SER HA H 4.27 0.02 1 846 85 85 SER HB2 H 3.76 0.02 2 847 85 85 SER HB3 H 3.76 0.02 2 848 85 85 SER C C 173.66 0.2 1 849 85 85 SER CA C 64.74 0.2 1 850 85 85 SER CB C 58.81 0.2 1 851 86 86 LEU H H 7.75 0.02 1 852 86 86 LEU HA H 5.22 0.02 1 853 86 86 LEU HB2 H 0.04 0.02 2 854 86 86 LEU HB3 H 0.46 0.02 2 855 86 86 LEU HD1 H 0.42 0.02 1 856 86 86 LEU HD2 H 1.32 0.02 1 857 86 86 LEU HG H 0.25 0.02 1 858 86 86 LEU C C 177.17 0.2 1 859 86 86 LEU CA C 53.41 0.2 1 860 86 86 LEU CB C 44.2 0.2 1 861 86 86 LEU CD1 C 23.33 0.2 2 862 86 86 LEU CD2 C 26.17 0.2 2 863 86 86 LEU CG C 26.27 0.2 1 864 87 87 LYS H H 8.68 0.02 1 865 87 87 LYS HA H 4.73 0.02 1 866 87 87 LYS HB2 H 1.76 0.02 2 867 87 87 LYS HB3 H 1.76 0.02 2 868 87 87 LYS HD2 H 1.5 0.02 2 869 87 87 LYS HD3 H 1.5 0.02 2 870 87 87 LYS HE2 H 3.01 0.02 2 871 87 87 LYS HE3 H 3.01 0.02 2 872 87 87 LYS HG2 H 1.29 0.02 2 873 87 87 LYS HG3 H 1.29 0.02 2 874 87 87 LYS C C 175.55 0.2 1 875 87 87 LYS CA C 55.36 0.2 1 876 87 87 LYS CB C 37.11 0.2 1 877 87 87 LYS CD C 25.32 0.2 1 878 87 87 LYS CE C 42.66 0.2 1 879 87 87 LYS CG C 25.25 0.2 1 880 88 88 LEU H H 9.66 0.02 1 881 88 88 LEU HA H 4.69 0.02 1 882 88 88 LEU HB2 H 1.25 0.02 2 883 88 88 LEU HB3 H 2.2 0.02 2 884 88 88 LEU HD1 H 1.03 0.02 1 885 88 88 LEU HD2 H 1.2 0.02 1 886 88 88 LEU HG H 1.6 0.02 1 887 88 88 LEU C C 175.26 0.2 1 888 88 88 LEU CA C 56.03 0.2 1 889 88 88 LEU CB C 42.91 0.2 1 890 88 88 LEU CD1 C 27 0.2 2 891 88 88 LEU CD2 C 24.91 0.2 2 892 88 88 LEU CG C 27.25 0.2 1 893 89 89 VAL H H 8.93 0.02 1 894 89 89 VAL HA H 4.23 0.02 1 895 89 89 VAL HB H 1.9 0.02 1 896 89 89 VAL HG1 H 1 0.02 1 897 89 89 VAL HG2 H 1.08 0.02 1 898 89 89 VAL C C 175.84 0.2 1 899 89 89 VAL CA C 63.91 0.2 1 900 89 89 VAL CB C 33.52 0.2 1 901 89 89 VAL CG1 C 21.48 0.2 2 902 89 89 VAL CG2 C 22.68 0.2 2 903 90 90 ALA H H 8.04 0.02 1 904 90 90 ALA HA H 4.75 0.02 1 905 90 90 ALA HB H 1.34 0.02 1 906 90 90 ALA C C 174.94 0.2 1 907 90 90 ALA CA C 52.53 0.2 1 908 90 90 ALA CB C 23.43 0.2 1 909 91 91 PHE H H 8.8 0.02 1 910 91 91 PHE HA H 4.77 0.02 1 911 91 91 PHE HB2 H 2.64 0.02 2 912 91 91 PHE HB3 H 3.31 0.02 2 913 91 91 PHE HD1 H 6.86 0.02 3 914 91 91 PHE HD2 H 6.86 0.02 3 915 91 91 PHE HE1 H 6.68 0.02 3 916 91 91 PHE HE2 H 6.68 0.02 3 917 91 91 PHE C C 173.69 0.2 1 918 91 91 PHE CA C 58.75 0.2 1 919 91 91 PHE CB C 42.29 0.2 1 920 91 91 PHE CD1 C 130.97 0.2 3 921 91 91 PHE CD2 C 130.97 0.2 3 922 91 91 PHE CE1 C 131.21 0.2 3 923 91 91 PHE CE2 C 131.21 0.2 3 924 92 92 VAL H H 9.22 0.02 1 925 92 92 VAL HA H 4.7 0.02 1 926 92 92 VAL HB H 2.14 0.02 1 927 92 92 VAL HG1 H 0.83 0.02 1 928 92 92 VAL HG2 H 0.83 0.02 1 929 92 92 VAL CA C 59.4 0.2 1 930 92 92 VAL CB C 35.71 0.2 1 931 92 92 VAL CG1 C 19.86 0.2 2 932 92 92 VAL CG2 C 21.07 0.2 2 933 93 93 PRO HA H 3.85 0.02 1 934 93 93 PRO HB2 H 0.88 0.02 2 935 93 93 PRO HB3 H 1.48 0.02 2 936 93 93 PRO HD2 H 3.64 0.02 2 937 93 93 PRO HD3 H 3.63 0.02 2 938 93 93 PRO HG2 H 1.87 0.02 2 939 93 93 PRO HG3 H 2.13 0.02 2 940 93 93 PRO C C 175.87 0.2 1 941 93 93 PRO CA C 62.98 0.2 1 942 93 93 PRO CB C 32 0.2 1 943 93 93 PRO CD C 51.53 0.2 1 944 93 93 PRO CG C 27.72 0.2 1 945 94 94 LEU H H 7.97 0.02 1 946 94 94 LEU HA H 3.88 0.02 1 947 94 94 LEU HB2 H 0.18 0.02 2 948 94 94 LEU HB3 H 1.34 0.02 2 949 94 94 LEU HD1 H 0.24 0.02 1 950 94 94 LEU HD2 H 0.35 0.02 1 951 94 94 LEU HG H 0.55 0.02 1 952 94 94 LEU C C 174.19 0.2 1 953 94 94 LEU CA C 51.44 0.2 1 954 94 94 LEU CB C 38.17 0.2 1 955 94 94 LEU CD1 C 23.89 0.2 2 956 94 94 LEU CD2 C 23.83 0.2 2 957 94 94 LEU CG C 27.42 0.2 1 958 95 95 PHE H H 6.51 0.02 1 959 95 95 PHE HA H 4.49 0.02 1 960 95 95 PHE HB2 H 3.09 0.02 2 961 95 95 PHE HB3 H 3.44 0.02 2 962 95 95 PHE HD1 H 7.01 0.02 3 963 95 95 PHE HD2 H 7.01 0.02 3 964 95 95 PHE HE1 H 6.83 0.02 3 965 95 95 PHE HE2 H 6.83 0.02 3 966 95 95 PHE CA C 57.86 0.2 1 967 95 95 PHE CB C 38.09 0.2 1 968 95 95 PHE CD1 C 132.09 0.2 3 969 95 95 PHE CD2 C 132.09 0.2 3 970 95 95 PHE CE1 C 132.98 0.2 3 971 95 95 PHE CE2 C 132.98 0.2 3 stop_ save_